# Electronic Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011 data_global _journal_name_full 'New J.Chem.' _journal_coden_cambridge 0440 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address _publ_author_footnote D.Luneau ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; A.Borta ; ? # Address 2 ; ; ? # Footnote 2 ; E.Jeanneau '' '' Yu.Chumakov '' '' L.Ungur '' '' L.Chibotaru '' '' _publ_contact_author_address ; Chemical Crystallography Laboratory, Department of Chemistry, University of Nowhere, Nowhere, NO1 4T, UK. ; _publ_contact_author_email luneau@univ-lyon1.fr _publ_contact_author_fax '+44 1865 000000' _publ_contact_author_phone '+44 1865 000000' _publ_contact_author_name 'Dominique Luneau' #looking for refcif # Check this file using the IUCr facility at: # http://checkcif.iucr.org/ # The content below is held in the file 'script/refcif.dat'. This is a text # file which you may edit to reflect local conditions. # Items which need looking at are represented by a '?'. # Items for which there are choices are prefixed with 'choose from'. _publ_contact_letter ; Please consider this CIF submission for publication as a Short Format Paper in Acta Crystallographica E. ; _publ_requested_category EO # choose from: FI FM FO CI CM CO AD _publ_requested_coeditor_name 'Prof William Clegg' _publ_section_title # Title of paper - generally just the systematic or trivial name ; ? ; data_CuDy _database_code_depnum_ccdc_archive 'CCDC 803518' #TrackingRef 'CuDy-revised.cif' _audit_creation_date 11-01-28 _audit_creation_method CRYSTALS_ver_14.11 _oxford_structure_analysis_title abg_dy _chemical_name_systematic ? _chemical_melting_point ? _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_related_literature # Not in version 2.3.1 ############################################################### # Essential references (e.g. to the origin of the material studied, related # structural studies, and to information supporting the reported structure) # should be cited in this section, with appropriate very brief explanatory # text, for example `The synthesis of the complex is described by Jones # (2001). The anhydrous complex has essentially the same coordination # geometry (Smith, 2003).' In addition, all references included in the # supplementary materials, but not elsewhere in the published article, # should be given here. The simple text `For related literature, see:...' # may be used, but further details should be provided in the Comment # section, which forms part of the supplementary material. ############################################################### ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fig. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # Hand-made tables can be put in the cif. The number of columns # is set in the loop header. # The contants of each column can either be a piece of text # without any spaces (eg a number) or other text enclosed in " " # Remove the leading # in the following example #geom_extra_table_head_A #; #Table 2. #Molecular parameters deviating most from MOGUL averages #; # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 #_geom_extra_tableA_col_4 # #Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" #N5-C6-C4 129 124 "7 (\%)" #C3-O10-C2 105 109 "2 (\%)" #C6-O7 1.25 1.22 ".02 (\%A)" # _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif _cell_length_a 16.6165(13) _cell_length_b 19.3662(15) _cell_length_c 45.961(4) _cell_angle_alpha 90 _cell_angle_beta 96.7790(10) _cell_angle_gamma 90 _cell_volume 14687(2) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740 4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 6 # Given Formula = C90 H84 Cl9 Cu12 Dy3 N18 O27 # Dc = 1.55 Fooo = 6540.00 Mu = 34.26 M = 3418.89 # Found Formula = C90 H78 Cl9 Cu12 Dy3 N18 O24 # Dc = 1.52 FOOO = 6540.00 Mu = 34.23 M = 3364.85 _chemical_formula_sum 'C60 H70.8 Cl6 Cu8 Dy2 N12 O25.4' _chemical_formula_moiety 'C60 H52 Cl6 Cu8 Dy2 N12 O16,(H2 O)9.4' _chemical_compound_source ? _chemical_formula_weight 2412.55 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 293 _exptl_crystal_description needle _exptl_crystal_colour 'dark green' _exptl_crystal_size_min 0.120 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_max 0.190 _exptl_crystal_density_diffrn 1.632 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 7098 _exptl_absorpt_coefficient_mu 3.423 # Sheldrick geometric approximatio 0.64 0.66 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.64 _exptl_absorpt_correction_T_max 0.66 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 293 _diffrn_reflns_number ? _reflns_number_total 30053 _diffrn_reflns_av_R_equivalents 0.109 # Number of reflections without Friedels Law is 0 # Number of reflections with Friedels Law is 30053 # Theoretical number of reflections is about 74162 _diffrn_reflns_theta_min 2.505 _diffrn_reflns_theta_max 28.458 _diffrn_measured_fraction_theta_max 0.805 _diffrn_reflns_theta_full 25.043 _diffrn_measured_fraction_theta_full 0.971 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 61 _reflns_limit_h_min -21 _reflns_limit_h_max 21 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min 0 _reflns_limit_l_max 61 _oxford_diffrn_Wilson_B_factor 2.90 _oxford_diffrn_Wilson_scale 1.19 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.30 _refine_diff_density_max 1.80 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 29818 _refine_ls_number_restraints 0 _refine_ls_number_parameters 1405 _oxford_refine_ls_R_factor_ref 0.0834 _refine_ls_wR_factor_ref 0.1484 _refine_ls_goodness_of_fit_ref 1.1696 _refine_ls_shift/su_max 0.0018172 _refine_ls_shift/su_mean 0.0000620 # The values computed from all data _oxford_reflns_number_all 29818 _refine_ls_R_factor_all 0.0834 _refine_ls_wR_factor_all 0.1484 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 15998 _refine_ls_R_factor_gt 0.0449 _refine_ls_wR_factor_gt 0.0860 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.149E+04 0.230E+04 0.122E+04 429. 107. ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. (1999). J. App. Cryst. 32, 115-119. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Cu1 Cu 0.55126(7) -0.06892(7) 0.22467(2) 0.0478 1.0000 Uani . . . . . . Cu2 Cu 0.48307(7) -0.05003(7) 0.28386(2) 0.0486 1.0000 Uani . . . . . . Cu3 Cu 0.51219(8) 0.17220(7) 0.20504(2) 0.0502 1.0000 Uani . . . . . . Cu4 Cu 0.44747(8) 0.18910(7) 0.26509(3) 0.0529 1.0000 Uani . . . . . . Cu5 Cu 0.49314(8) 0.02048(7) 0.14708(2) 0.0500 1.0000 Uani . . . . . . Cu6 Cu 0.67014(8) 0.05023(7) 0.17797(2) 0.0502 1.0000 Uani . . . . . . Cu7 Cu 0.31203(8) 0.07409(7) 0.30772(3) 0.0515 1.0000 Uani . . . . . . Cu8 Cu 0.48650(8) 0.09571(7) 0.34116(2) 0.0501 1.0000 Uani . . . . . . Cu9 Cu 0.86056(8) -0.00838(7) 0.53046(2) 0.0523 1.0000 Uani . . . . . . Cu10 Cu 1.01117(8) 0.12401(7) 0.46725(2) 0.0520 1.0000 Uani . . . . . . Cu11 Cu 0.78174(8) 0.12488(8) 0.47057(2) 0.0559 1.0000 Uani . . . . . . Cu12 Cu 0.87832(9) 0.19357(7) 0.52700(2) 0.0565 1.0000 Uani . . . . . . Dy1 Dy 0.39278(3) 0.04320(3) 0.226245(9) 0.0419 1.0000 Uani . . . . . . Dy2 Dy 0.60345(3) 0.07802(3) 0.263071(9) 0.0428 1.0000 Uani . . . . . . Dy3 Dy 0.94223(3) -0.04214(3) 0.467489(9) 0.0473 1.0000 Uani . . . . . . Cl1 Cl 0.52416(17) -0.15795(14) 0.26067(5) 0.0558 1.0000 Uani . . . . . . Cl2 Cl 0.49275(17) 0.27908(15) 0.23086(6) 0.0570 1.0000 Uani . . . . . . Cl3 Cl 0.75086(16) 0.10285(17) 0.29112(6) 0.0623 1.0000 Uani . . . . . . Cl4 Cl 0.2440(2) 0.01870(19) 0.20103(8) 0.0809 1.0000 Uani . . . . . . Cl5 Cl 0.5416(2) 0.00312(16) 0.09589(6) 0.0670 1.0000 Uani . . . . . . Cl6 Cl 0.4284(2) 0.11028(19) 0.39213(6) 0.0766 1.0000 Uani . . . . . . Cl7 Cl 0.8628(2) -0.1197(2) 0.55786(8) 0.0867 1.0000 Uani . . . . . . Cl8 Cl 0.85833(19) -0.10315(16) 0.42221(6) 0.0667 1.0000 Uani . . . . . . Cl9 Cl 0.7712(3) 0.2931(2) 0.52730(8) 0.1051 1.0000 Uani . . . . . . C1 C 0.6099(6) -0.1957(6) 0.1971(2) 0.0551 1.0000 Uani . . . . . . C2 C 0.6345(8) -0.2346(6) 0.1746(3) 0.0664 1.0000 Uani . . . . . . C3 C 0.6420(8) -0.2014(6) 0.1481(3) 0.0646 1.0000 Uani . . . . . . C4 C 0.6274(7) -0.1308(7) 0.1457(2) 0.0625 1.0000 Uani . . . . . . C5 C 0.6052(6) -0.0940(6) 0.1696(2) 0.0509 1.0000 Uani . . . . . . C6 C 0.5414(7) 0.2752(6) 0.1598(2) 0.0628 1.0000 Uani . . . . . . C7 C 0.5623(8) 0.2985(6) 0.1326(2) 0.0638 1.0000 Uani . . . . . . C8 C 0.5845(8) 0.2513(7) 0.1137(3) 0.0750 1.0000 Uani . . . . . . C9 C 0.5872(8) 0.1788(6) 0.1215(2) 0.0636 1.0000 Uani . . . . . . C10 C 0.5664(6) 0.1609(6) 0.1488(2) 0.0525 1.0000 Uani . . . . . . C11 C 0.3995(7) 0.3182(6) 0.2933(2) 0.0656 1.0000 Uani . . . . . . C12 C 0.3744(8) 0.3581(7) 0.3158(3) 0.0712 1.0000 Uani . . . . . . C13 C 0.3540(9) 0.3228(8) 0.3409(3) 0.0822 1.0000 Uani . . . . . . C14 C 0.3604(7) 0.2534(7) 0.3427(2) 0.0665 1.0000 Uani . . . . . . C15 C 0.3850(6) 0.2154(6) 0.3189(2) 0.0533 1.0000 Uani . . . . . . C16 C 0.4519(7) -0.1566(6) 0.3272(2) 0.0583 1.0000 Uani . . . . . . C17 C 0.4162(9) -0.1825(7) 0.3508(3) 0.0766 1.0000 Uani . . . . . . C18 C 0.3735(10) -0.1383(8) 0.3668(3) 0.0838 1.0000 Uani . . . . . . C19 C 0.3688(8) -0.0695(7) 0.3598(2) 0.0713 1.0000 Uani . . . . . . C20 C 0.4075(7) -0.0455(7) 0.3358(2) 0.0594 1.0000 Uani . . . . . . C21 C 0.3919(7) -0.1015(6) 0.1237(2) 0.0608 1.0000 Uani . . . . . . C22 C 0.3529(8) -0.1610(7) 0.1266(3) 0.0714 1.0000 Uani . . . . . . C23 C 0.3450(8) -0.1885(7) 0.1546(2) 0.0702 1.0000 Uani . . . . . . C24 C 0.3728(6) -0.1500(6) 0.1790(2) 0.0575 1.0000 Uani . . . . . . C25 C 0.4121(6) -0.0869(5) 0.17561(19) 0.0456 1.0000 Uani . . . . . . C26 C 0.3594(7) 0.0875(7) 0.1089(2) 0.0680 1.0000 Uani . . . . . . C27 C 0.2891(8) 0.1214(7) 0.1026(2) 0.0717 1.0000 Uani . . . . . . C28 C 0.2564(8) 0.1584(7) 0.1257(2) 0.0729 1.0000 Uani . . . . . . C29 C 0.2961(7) 0.1561(7) 0.1536(2) 0.0648 1.0000 Uani . . . . . . C30 C 0.3697(7) 0.1183(6) 0.1587(2) 0.0531 1.0000 Uani . . . . . . C31 C 0.8256(7) -0.0246(7) 0.1936(3) 0.0654 1.0000 Uani . . . . . . C32 C 0.8801(7) -0.0626(7) 0.2105(3) 0.0654 1.0000 Uani . . . . . . C33 C 0.8653(7) -0.0850(7) 0.2379(3) 0.0725 1.0000 Uani . . . . . . C34 C 0.7902(7) -0.0674(6) 0.2470(3) 0.0648 1.0000 Uani . . . . . . C35 C 0.7333(6) -0.0270(6) 0.2288(2) 0.0497 1.0000 Uani . . . . . . C36 C 0.7860(8) 0.1695(7) 0.1743(2) 0.0680 1.0000 Uani . . . . . . C37 C 0.8211(8) 0.2317(8) 0.1832(3) 0.0805 1.0000 Uani . . . . . . C38 C 0.7930(7) 0.2653(7) 0.2068(3) 0.0721 1.0000 Uani . . . . . . C39 C 0.7318(7) 0.2376(6) 0.2214(2) 0.0572 1.0000 Uani . . . . . . C40 C 0.6982(6) 0.1726(6) 0.2116(2) 0.0507 1.0000 Uani . . . . . . C41 C 0.5727(7) 0.2219(7) 0.3668(2) 0.0615 1.0000 Uani . . . . . . C42 C 0.6161(7) 0.2800(6) 0.3676(2) 0.0621 1.0000 Uani . . . . . . C43 C 0.6463(7) 0.3010(6) 0.3408(2) 0.0627 1.0000 Uani . . . . . . C44 C 0.6288(7) 0.2616(6) 0.3157(2) 0.0574 1.0000 Uani . . . . . . C45 C 0.5803(5) 0.2014(6) 0.31680(19) 0.0463 1.0000 Uani . . . . . . C46 C 0.6056(7) 0.0153(6) 0.3820(2) 0.0618 1.0000 Uani . . . . . . C47 C 0.6690(8) -0.0264(7) 0.3888(2) 0.0709 1.0000 Uani . . . . . . C48 C 0.7073(8) -0.0581(7) 0.3671(2) 0.0770 1.0000 Uani . . . . . . C49 C 0.6783(7) -0.0457(6) 0.3373(2) 0.0625 1.0000 Uani . . . . . . C50 C 0.6104(6) -0.0014(5) 0.33143(19) 0.0482 1.0000 Uani . . . . . . C51 C 0.1651(7) 0.1577(6) 0.2903(3) 0.0628 1.0000 Uani . . . . . . C52 C 0.1115(7) 0.1975(7) 0.2721(3) 0.0629 1.0000 Uani . . . . . . C53 C 0.1342(7) 0.2152(7) 0.2447(3) 0.0673 1.0000 Uani . . . . . . C54 C 0.2102(7) 0.1947(7) 0.2371(3) 0.0724 1.0000 Uani . . . . . . C55 C 0.2630(7) 0.1543(6) 0.2571(2) 0.0566 1.0000 Uani . . . . . . C56 C 0.1855(7) -0.0335(7) 0.3025(2) 0.0658 1.0000 Uani . . . . . . C57 C 0.1535(8) -0.0983(7) 0.2952(2) 0.0742 1.0000 Uani . . . . . . C58 C 0.1960(7) -0.1420(7) 0.2776(2) 0.0649 1.0000 Uani . . . . . . C59 C 0.2660(7) -0.1171(7) 0.2670(2) 0.0591 1.0000 Uani . . . . . . C60 C 0.2946(6) -0.0504(6) 0.2747(2) 0.0526 1.0000 Uani . . . . . . C61 C 0.7074(7) -0.0002(7) 0.5592(2) 0.0607 1.0000 Uani . . . . . . C62 C 0.6378(7) 0.0290(7) 0.5665(2) 0.0670 1.0000 Uani . . . . . . C63 C 0.6184(7) 0.0964(8) 0.5562(2) 0.0734 1.0000 Uani . . . . . . C64 C 0.6708(7) 0.1309(7) 0.5385(3) 0.0695 1.0000 Uani . . . . . . C65 C 0.7410(7) 0.0949(7) 0.5313(2) 0.0602 1.0000 Uani . . . . . . C66 C 1.0061(8) 0.2581(6) 0.4352(2) 0.0686 1.0000 Uani . . . . . . C67 C 0.9755(10) 0.3215(8) 0.4279(3) 0.0871 1.0000 Uani . . . . . . C68 C 0.9067(10) 0.3457(8) 0.4403(3) 0.0868 1.0000 Uani . . . . . . C69 C 0.8715(8) 0.3026(7) 0.4591(3) 0.0707 1.0000 Uani . . . . . . C70 C 0.9023(7) 0.2364(6) 0.4653(2) 0.0573 1.0000 Uani . . . . . . C71 C 0.8542(8) 0.2018(7) 0.5908(2) 0.0672 1.0000 Uani . . . . . . C72 C 0.8462(8) 0.1744(7) 0.6186(2) 0.0744 1.0000 Uani . . . . . . C73 C 0.8694(9) 0.1074(7) 0.6241(3) 0.0773 1.0000 Uani . . . . . . C74 C 0.9032(7) 0.0707(7) 0.6029(2) 0.0615 1.0000 Uani . . . . . . C75 C 0.9099(7) 0.1002(6) 0.5753(2) 0.0536 1.0000 Uani . . . . . . C76 C 0.9868(9) 0.3164(6) 0.5411(2) 0.0681 1.0000 Uani . . . . . . C77 C 1.0582(9) 0.3518(7) 0.5425(3) 0.0735 1.0000 Uani . . . . . . C78 C 1.1252(10) 0.3213(8) 0.5343(3) 0.0847 1.0000 Uani . . . . . . C79 C 1.1218(8) 0.2542(7) 0.5241(3) 0.0719 1.0000 Uani . . . . . . C80 C 1.0461(7) 0.2181(6) 0.5219(2) 0.0530 1.0000 Uani . . . . . . C81 C 0.7490(7) 0.1500(6) 0.4057(2) 0.0575 1.0000 Uani . . . . . . C82 C 0.7605(7) 0.1409(6) 0.3762(2) 0.0568 1.0000 Uani . . . . . . C83 C 0.8268(7) 0.1042(6) 0.36977(18) 0.0563 1.0000 Uani . . . . . . C84 C 0.8816(7) 0.0766(6) 0.3926(2) 0.0534 1.0000 Uani . . . . . . C85 C 0.8662(7) 0.0887(6) 0.42205(19) 0.0536 1.0000 Uani . . . . . . C86 C 0.6245(8) 0.0506(8) 0.4615(3) 0.0767 1.0000 Uani . . . . . . C87 C 0.5730(8) -0.0035(10) 0.4629(3) 0.1004 1.0000 Uani . . . . . . C88 C 0.6028(9) -0.0693(10) 0.4723(3) 0.1015 1.0000 Uani . . . . . . C89 C 0.6882(8) -0.0745(8) 0.4783(3) 0.0837 1.0000 Uani . . . . . . C90 C 0.7359(7) -0.0171(7) 0.47690(19) 0.0563 1.0000 Uani . . . . . . O1 O 0.5091(4) -0.0040(3) 0.24960(12) 0.0422 1.0000 Uani . . . . . . O2 O 0.4871(4) 0.1266(3) 0.23926(12) 0.0419 1.0000 Uani . . . . . . O3 O 0.4377(4) -0.0473(4) 0.19819(12) 0.0488 1.0000 Uani . . . . . . O4 O 0.4108(4) 0.1130(4) 0.18539(13) 0.0502 1.0000 Uani . . . . . . O5 O 0.3367(4) 0.1354(4) 0.25166(15) 0.0545 1.0000 Uani . . . . . . O6 O 0.3617(4) -0.0254(4) 0.26507(13) 0.0466 1.0000 Uani . . . . . . O7 O 0.6600(4) -0.0116(4) 0.23646(13) 0.0479 1.0000 Uani . . . . . . O8 O 0.6369(4) 0.1434(4) 0.22359(13) 0.0480 1.0000 Uani . . . . . . O9 O 0.5581(4) 0.1648(4) 0.29294(13) 0.0495 1.0000 Uani . . . . . . O10 O 0.5789(4) 0.0106(4) 0.30402(13) 0.0505 1.0000 Uani . . . . . . O11 O 0.5908(4) -0.0267(4) 0.16895(13) 0.0498 1.0000 Uani . . . . . . O12 O 0.5706(4) 0.0968(4) 0.15920(14) 0.0499 1.0000 Uani . . . . . . O13 O 0.3940(4) 0.1469(4) 0.31909(13) 0.0482 1.0000 Uani . . . . . . O14 O 0.4069(4) 0.0218(4) 0.32748(13) 0.0498 1.0000 Uani . . . . . . O15 O 0.7164(5) 0.0318(5) 0.13173(16) 0.0747 1.0000 Uani . . . . . . O16 O 0.2571(5) 0.0853(5) 0.35245(17) 0.0788 1.0000 Uani . . . . . . O17 O 0.9586(4) -0.0363(4) 0.51738(12) 0.0472 1.0000 Uani . . . . . . O18 O 1.0376(5) 0.1536(4) 0.51243(13) 0.0572 1.0000 Uani . . . . . . O19 O 0.9372(4) 0.0643(4) 0.55363(13) 0.0556 1.0000 Uani . . . . . . O20 O 0.9161(4) 0.0645(4) 0.44427(13) 0.0552 1.0000 Uani . . . . . . O21 O 0.8168(4) -0.0202(4) 0.48525(14) 0.0575 1.0000 Uani . . . . . . O22 O 0.8708(5) 0.1911(4) 0.48282(13) 0.0580 1.0000 Uani . . . . . . O23 O 0.7929(4) 0.1234(4) 0.51477(14) 0.0554 1.0000 Uani . . . . . . O24 O 0.6807(4) 0.2211(4) 0.46809(13) 0.0565 1.0000 Uani . . . . . . N1 N 0.5947(5) -0.1281(5) 0.19516(17) 0.0495 1.0000 Uani . . . . . . N2 N 0.5432(5) 0.2100(5) 0.16837(18) 0.0517 1.0000 Uani . . . . . . N3 N 0.4062(5) 0.2481(5) 0.29408(19) 0.0591 1.0000 Uani . . . . . . N4 N 0.4486(6) -0.0904(5) 0.31938(17) 0.0562 1.0000 Uani . . . . . . N5 N 0.4236(5) -0.0639(5) 0.14849(16) 0.0500 1.0000 Uani . . . . . . N6 N 0.3992(5) 0.0835(5) 0.13639(17) 0.0545 1.0000 Uani . . . . . . N7 N 0.7513(5) -0.0074(5) 0.20218(18) 0.0525 1.0000 Uani . . . . . . N8 N 0.7258(5) 0.1388(5) 0.18824(18) 0.0555 1.0000 Uani . . . . . . N9 N 0.5555(5) 0.1811(4) 0.34225(15) 0.0478 1.0000 Uani . . . . . . N10 N 0.5771(5) 0.0297(5) 0.35279(16) 0.0551 1.0000 Uani . . . . . . N11 N 0.2382(5) 0.1377(5) 0.28340(17) 0.0549 1.0000 Uani . . . . . . N12 N 0.2556(5) -0.0121(5) 0.29328(18) 0.0547 1.0000 Uani . . . . . . N13 N 0.7590(5) 0.0300(5) 0.54190(17) 0.0586 1.0000 Uani . . . . . . N14 N 0.9703(6) 0.2149(5) 0.45360(18) 0.0604 1.0000 Uani . . . . . . N15 N 0.8838(6) 0.1653(5) 0.56929(18) 0.0566 1.0000 Uani . . . . . . N16 N 0.9795(6) 0.2497(5) 0.53074(15) 0.0591 1.0000 Uani . . . . . . N17 N 0.8005(5) 0.1241(5) 0.42796(16) 0.0554 1.0000 Uani . . . . . . N18 N 0.7062(5) 0.0465(6) 0.46837(16) 0.0598 1.0000 Uani . . . . . . H1 H 0.6029 -0.2171 0.2150 0.0769 1.0000 Uiso R . . . . . H2 H 0.6450 -0.2818 0.1773 0.0910 1.0000 Uiso R . . . . . H3 H 0.6546 -0.2277 0.1320 0.0950 1.0000 Uiso R . . . . . H4 H 0.6369 -0.1079 0.1284 0.0821 1.0000 Uiso R . . . . . H6 H 0.5240 0.3085 0.1724 0.0849 1.0000 Uiso R . . . . . H7 H 0.5623 0.3453 0.1276 0.0880 1.0000 Uiso R . . . . . H8 H 0.5985 0.2638 0.0952 0.1010 1.0000 Uiso R . . . . . H9 H 0.6032 0.1445 0.1090 0.0930 1.0000 Uiso R . . . . . H11 H 0.4147 0.3407 0.2766 0.0850 1.0000 Uiso R . . . . . H12 H 0.3679 0.4059 0.3135 0.1060 1.0000 Uiso R . . . . . H13 H 0.3355 0.3484 0.3562 0.0971 1.0000 Uiso R . . . . . H14 H 0.3471 0.2302 0.3595 0.0949 1.0000 Uiso R . . . . . H16 H 0.4798 -0.1876 0.3164 0.0920 1.0000 Uiso R . . . . . H17 H 0.4206 -0.2289 0.3565 0.1079 1.0000 Uiso R . . . . . H18 H 0.3421 -0.1540 0.3811 0.1130 1.0000 Uiso R . . . . . H19 H 0.3420 -0.0373 0.3705 0.0929 1.0000 Uiso R . . . . . H21 H 0.3999 -0.0850 0.1050 0.0768 1.0000 Uiso R . . . . . H22 H 0.3360 -0.1870 0.1098 0.0860 1.0000 Uiso R . . . . . H23 H 0.3223 -0.2322 0.1567 0.0820 1.0000 Uiso R . . . . . H24 H 0.3615 -0.1650 0.1977 0.0699 1.0000 Uiso R . . . . . H26 H 0.3820 0.0639 0.0940 0.0860 1.0000 Uiso R . . . . . H27 H 0.2645 0.1247 0.0832 0.0941 1.0000 Uiso R . . . . . H28 H 0.2079 0.1831 0.1216 0.0920 1.0000 Uiso R . . . . . H29 H 0.2745 0.1800 0.1686 0.0829 1.0000 Uiso R . . . . . H31 H 0.8390 -0.0105 0.1751 0.1049 1.0000 Uiso R . . . . . H32 H 0.9307 -0.0728 0.2047 0.1219 1.0000 Uiso R . . . . . H33 H 0.9019 -0.1110 0.2505 0.1219 1.0000 Uiso R . . . . . H34 H 0.7763 -0.0814 0.2654 0.1019 1.0000 Uiso R . . . . . H36 H 0.8053 0.1452 0.1588 0.1180 1.0000 Uiso R . . . . . H37 H 0.8642 0.2496 0.1741 0.1460 1.0000 Uiso R . . . . . H38 H 0.8146 0.3085 0.2128 0.1060 1.0000 Uiso R . . . . . H39 H 0.7111 0.2613 0.2367 0.0829 1.0000 Uiso R . . . . . H41 H 0.5526 0.2089 0.3843 0.0790 1.0000 Uiso R . . . . . H42 H 0.6263 0.3076 0.3845 0.0949 1.0000 Uiso R . . . . . H43 H 0.6775 0.3409 0.3402 0.0859 1.0000 Uiso R . . . . . H44 H 0.6479 0.2746 0.2980 0.0790 1.0000 Uiso R . . . . . H46 H 0.5821 0.0387 0.3968 0.0949 1.0000 Uiso R . . . . . H47 H 0.6863 -0.0352 0.4086 0.1080 1.0000 Uiso R . . . . . H48 H 0.7490 -0.0899 0.3721 0.1069 1.0000 Uiso R . . . . . H49 H 0.7009 -0.0698 0.3226 0.0900 1.0000 Uiso R . . . . . H51 H 0.1481 0.1473 0.3085 0.0920 1.0000 Uiso R . . . . . H52 H 0.0597 0.2096 0.2764 0.0969 1.0000 Uiso R . . . . . H53 H 0.1008 0.2418 0.2312 0.1040 1.0000 Uiso R . . . . . H54 H 0.2271 0.2056 0.2188 0.0820 1.0000 Uiso R . . . . . H56 H 0.1584 -0.0055 0.3148 0.0950 1.0000 Uiso R . . . . . H57 H 0.1053 -0.1135 0.3016 0.0940 1.0000 Uiso R . . . . . H58 H 0.1774 -0.1867 0.2728 0.0910 1.0000 Uiso R . . . . . H59 H 0.2931 -0.1445 0.2544 0.0799 1.0000 Uiso R . . . . . H61 H 0.7214 -0.0445 0.5664 0.0749 1.0000 Uiso R . . . . . H62 H 0.6028 0.0041 0.5772 0.0900 1.0000 Uiso R . . . . . H63 H 0.5720 0.1176 0.5617 0.0829 1.0000 Uiso R . . . . . H64 H 0.6588 0.1762 0.5322 0.0780 1.0000 Uiso R . . . . . H66 H 1.0516 0.2437 0.4264 0.0949 1.0000 Uiso R . . . . . H67 H 0.9990 0.3517 0.4153 0.1010 1.0000 Uiso R . . . . . H68 H 0.8831 0.3891 0.4358 0.1110 1.0000 Uiso R . . . . . H69 H 0.8256 0.3166 0.4678 0.0899 1.0000 Uiso R . . . . . H71 H 0.8344 0.2465 0.5870 0.0900 1.0000 Uiso R . . . . . H72 H 0.8268 0.2011 0.6333 0.0899 1.0000 Uiso R . . . . . H73 H 0.8683 0.0880 0.6429 0.1000 1.0000 Uiso R . . . . . H74 H 0.9235 0.0260 0.6065 0.0829 1.0000 Uiso R . . . . . H76 H 0.9400 0.3361 0.5470 0.0929 1.0000 Uiso R . . . . . H77 H 1.0597 0.3973 0.5496 0.1020 1.0000 Uiso R . . . . . H78 H 1.1732 0.3466 0.5351 0.0961 1.0000 Uiso R . . . . . H79 H 1.1682 0.2340 0.5179 0.0830 1.0000 Uiso R . . . . . H81 H 0.7032 0.1743 0.4103 0.0830 1.0000 Uiso R . . . . . H82 H 0.7238 0.1598 0.3611 0.0889 1.0000 Uiso R . . . . . H83 H 0.8366 0.0978 0.3501 0.0938 1.0000 Uiso R . . . . . H84 H 0.9300 0.0554 0.3886 0.0840 1.0000 Uiso R . . . . . H86 H 0.6018 0.0933 0.4555 0.0880 1.0000 Uiso R . . . . . H87 H 0.5168 0.0022 0.4595 0.1070 1.0000 Uiso R . . . . . H88 H 0.5700 -0.1082 0.4738 0.1110 1.0000 Uiso R . . . . . H89 H 0.7113 -0.1170 0.4841 0.0949 1.0000 Uiso R . . . . . H151 H 0.6824 0.0063 0.1226 0.1320 1.0000 Uiso R . . . . . H152 H 0.7592 0.0179 0.1259 0.1319 1.0000 Uiso R . . . . . H161 H 0.2945 0.1005 0.3643 0.1300 1.0000 Uiso R . . . . . H162 H 0.2150 0.0915 0.3605 0.1299 1.0000 Uiso R . . . . . H241 H 0.6322 0.2313 0.4648 0.1260 1.0000 Uiso R . . . . . H242 H 0.7008 0.2511 0.4796 0.1260 1.0000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0476(7) 0.0595(8) 0.0341(5) -0.0016(5) -0.0045(5) 0.0002(6) Cu2 0.0517(7) 0.0611(8) 0.0306(5) 0.0041(5) -0.0050(5) -0.0050(6) Cu3 0.0528(7) 0.0627(8) 0.0325(5) 0.0048(5) -0.0054(5) -0.0039(6) Cu4 0.0533(7) 0.0641(8) 0.0384(6) -0.0019(6) -0.0068(5) 0.0009(6) Cu5 0.0605(8) 0.0567(8) 0.0303(5) -0.0008(5) -0.0045(5) -0.0034(6) Cu6 0.0524(7) 0.0584(8) 0.0390(6) -0.0015(5) 0.0019(5) -0.0044(6) Cu7 0.0493(7) 0.0663(8) 0.0377(6) -0.0032(6) 0.0010(5) -0.0038(6) Cu8 0.0560(7) 0.0597(8) 0.0322(5) -0.0005(5) -0.0051(5) -0.0030(6) Cu9 0.0557(7) 0.0678(8) 0.0307(5) 0.0005(5) -0.0060(5) 0.0030(6) Cu10 0.0647(8) 0.0588(8) 0.0294(5) 0.0031(5) -0.0072(5) 0.0033(6) Cu11 0.0587(8) 0.0764(9) 0.0297(5) 0.0047(6) -0.0072(5) 0.0074(7) Cu12 0.0722(9) 0.0646(9) 0.0307(6) 0.0013(5) -0.0031(6) 0.0076(7) Dy1 0.0414(2) 0.0542(3) 0.02781(19) 0.00066(18) -0.00550(17) -0.0014(2) Dy2 0.0419(2) 0.0544(3) 0.02919(19) 0.00190(19) -0.00785(17) -0.0014(2) Dy3 0.0549(3) 0.0587(3) 0.02467(19) -0.00046(19) -0.00962(18) 0.0026(2) Cl1 0.0622(15) 0.0576(15) 0.0469(13) 0.0034(11) 0.0035(11) -0.0004(13) Cl2 0.0602(15) 0.0590(16) 0.0499(13) 0.0011(12) -0.0007(12) 0.0027(13) Cl3 0.0494(14) 0.085(2) 0.0471(13) 0.0004(13) -0.0150(11) -0.0033(14) Cl4 0.0681(19) 0.088(2) 0.081(2) 0.0050(18) -0.0159(16) -0.0086(17) Cl5 0.093(2) 0.0675(18) 0.0399(12) -0.0043(12) 0.0056(13) -0.0064(16) Cl6 0.096(2) 0.092(2) 0.0408(13) -0.0008(14) 0.0041(14) -0.0073(19) Cl7 0.091(2) 0.085(2) 0.089(2) 0.0304(19) 0.0318(19) 0.0180(19) Cl8 0.0755(18) 0.0757(19) 0.0417(12) -0.0150(12) -0.0231(12) 0.0123(15) Cl9 0.129(3) 0.117(3) 0.066(2) 0.000(2) -0.001(2) 0.026(3) C1 0.055(5) 0.054(5) 0.055(5) -0.003(4) 0.000(4) 0.006(5) C2 0.084(5) 0.050(5) 0.064(6) -0.002(5) 0.006(5) 0.004(5) C3 0.081(5) 0.057(6) 0.057(5) -0.012(5) 0.011(5) 0.012(5) C4 0.067(5) 0.078(6) 0.042(5) 0.001(5) 0.007(4) 0.010(5) C5 0.044(4) 0.071(6) 0.036(4) 0.002(4) -0.001(4) -0.003(4) C6 0.067(5) 0.064(6) 0.054(5) 0.004(5) -0.006(5) 0.008(5) C7 0.094(5) 0.047(5) 0.051(5) 0.010(4) 0.010(5) 0.007(5) C8 0.085(5) 0.087(7) 0.050(5) 0.018(5) -0.007(5) -0.016(6) C9 0.086(5) 0.067(6) 0.037(4) 0.005(4) 0.006(5) -0.007(5) C10 0.050(4) 0.065(6) 0.039(4) -0.001(4) -0.008(4) -0.005(5) C11 0.075(5) 0.065(6) 0.051(5) 0.002(5) -0.016(5) 0.011(5) C12 0.086(5) 0.073(6) 0.053(5) -0.008(5) 0.002(5) 0.008(6) C13 0.105(6) 0.086(7) 0.056(6) -0.012(6) 0.013(6) 0.016(6) C14 0.067(5) 0.084(7) 0.047(5) -0.005(5) 0.000(5) 0.007(5) C15 0.041(4) 0.070(6) 0.046(5) -0.006(4) -0.006(4) 0.006(4) C16 0.077(5) 0.057(5) 0.040(4) -0.001(4) 0.002(4) -0.005(5) C17 0.109(6) 0.063(6) 0.056(5) 0.001(5) 0.003(6) -0.012(6) C18 0.117(6) 0.082(7) 0.053(5) 0.003(5) 0.014(6) -0.012(6) C19 0.097(6) 0.071(6) 0.048(5) 0.007(5) 0.018(5) -0.006(6) C20 0.055(5) 0.078(6) 0.042(5) 0.005(5) -0.006(4) -0.006(5) C21 0.071(5) 0.074(6) 0.034(4) -0.002(4) -0.008(4) -0.002(5) C22 0.077(5) 0.075(6) 0.061(6) -0.017(5) 0.004(5) -0.020(6) C23 0.090(5) 0.066(6) 0.055(5) -0.011(5) 0.006(5) -0.020(5) C24 0.057(5) 0.067(6) 0.047(5) 0.001(4) -0.002(4) -0.014(5) C25 0.045(4) 0.057(5) 0.033(4) -0.001(4) -0.002(4) 0.009(4) C26 0.074(5) 0.085(6) 0.040(5) -0.005(5) -0.011(5) 0.001(6) C27 0.084(5) 0.075(6) 0.048(5) -0.001(5) -0.025(5) -0.001(6) C28 0.079(5) 0.079(6) 0.054(5) 0.014(5) -0.023(5) -0.001(6) C29 0.060(5) 0.080(6) 0.051(5) 0.003(5) -0.010(5) 0.014(5) C30 0.065(5) 0.053(5) 0.039(4) 0.004(4) -0.004(4) -0.012(5) C31 0.051(5) 0.085(6) 0.059(5) -0.018(5) -0.002(5) -0.001(5) C32 0.049(5) 0.075(6) 0.072(6) -0.012(5) 0.006(5) 0.012(5) C33 0.064(5) 0.083(6) 0.065(6) -0.008(5) -0.016(5) 0.019(5) C34 0.056(5) 0.065(6) 0.069(6) 0.001(5) -0.007(5) -0.004(5) C35 0.043(4) 0.054(5) 0.049(5) -0.006(4) -0.007(4) -0.002(4) C36 0.074(5) 0.077(6) 0.055(5) -0.012(5) 0.017(5) -0.016(5) C37 0.073(5) 0.086(7) 0.086(7) 0.004(6) 0.024(6) -0.020(6) C38 0.062(5) 0.071(6) 0.081(6) -0.005(6) -0.004(5) -0.018(5) C39 0.055(5) 0.053(5) 0.060(5) -0.002(5) -0.007(5) -0.010(5) C40 0.046(4) 0.060(5) 0.044(4) 0.006(4) 0.000(4) 0.000(4) C41 0.064(5) 0.093(7) 0.025(4) -0.007(4) -0.006(4) -0.005(5) C42 0.076(5) 0.056(5) 0.049(5) -0.005(4) -0.016(5) -0.009(5) C43 0.069(5) 0.057(6) 0.056(5) 0.000(5) -0.015(5) -0.006(5) C44 0.068(5) 0.057(5) 0.044(5) 0.008(4) -0.005(4) 0.003(5) C45 0.032(4) 0.068(5) 0.035(4) 0.000(4) -0.008(3) 0.004(4) C46 0.068(5) 0.080(6) 0.030(4) 0.006(4) -0.020(4) 0.002(5) C47 0.081(5) 0.095(7) 0.031(4) 0.005(5) -0.020(4) -0.002(6) C48 0.087(5) 0.090(7) 0.047(5) 0.001(5) -0.020(5) 0.021(6) C49 0.069(5) 0.074(6) 0.039(4) 0.007(5) -0.018(4) 0.004(5) C50 0.058(5) 0.049(5) 0.034(4) 0.003(4) -0.008(4) -0.007(4) C51 0.053(5) 0.072(6) 0.064(5) -0.014(5) 0.011(5) -0.002(5) C52 0.043(4) 0.079(6) 0.063(5) -0.010(5) -0.004(4) 0.009(5) C53 0.061(5) 0.073(6) 0.064(6) -0.003(5) -0.011(5) 0.020(5) C54 0.061(5) 0.096(7) 0.057(5) 0.008(5) -0.007(5) 0.017(6) C55 0.055(5) 0.061(6) 0.049(5) -0.010(4) -0.013(4) 0.001(5) C56 0.054(5) 0.086(6) 0.057(5) -0.023(5) 0.006(5) -0.014(5) C57 0.065(5) 0.106(7) 0.053(5) -0.018(5) 0.012(5) -0.034(6) C58 0.075(5) 0.077(6) 0.040(5) -0.008(5) -0.002(5) -0.022(5) C59 0.060(5) 0.081(6) 0.036(4) -0.008(5) 0.006(4) -0.013(5) C60 0.046(4) 0.066(6) 0.044(4) 0.000(4) -0.008(4) -0.005(5) C61 0.055(5) 0.092(6) 0.031(4) 0.004(5) -0.007(4) -0.002(5) C62 0.062(5) 0.098(7) 0.040(5) 0.006(5) -0.001(4) -0.003(6) C63 0.057(5) 0.121(7) 0.042(5) 0.003(5) 0.002(4) 0.003(6) C64 0.057(5) 0.089(7) 0.059(5) 0.004(5) -0.008(5) 0.012(5) C65 0.066(5) 0.081(6) 0.028(4) -0.001(4) -0.015(4) -0.002(5) C66 0.089(5) 0.064(6) 0.055(5) 0.023(5) 0.021(5) 0.004(5) C67 0.122(6) 0.073(7) 0.066(6) 0.018(6) 0.013(6) 0.009(6) C68 0.111(6) 0.078(7) 0.073(6) 0.025(6) 0.020(6) 0.018(6) C69 0.076(5) 0.079(6) 0.057(5) 0.016(5) 0.007(5) 0.013(6) C70 0.077(5) 0.062(6) 0.033(4) 0.006(4) 0.001(4) 0.010(5) C71 0.081(5) 0.085(6) 0.035(4) 0.001(5) 0.002(5) 0.015(6) C72 0.099(6) 0.091(7) 0.035(4) 0.000(5) 0.015(5) 0.022(6) C73 0.098(6) 0.086(7) 0.049(5) 0.015(5) 0.013(5) 0.002(6) C74 0.074(5) 0.072(6) 0.039(4) -0.006(5) 0.008(4) -0.005(5) C75 0.061(5) 0.062(6) 0.034(4) -0.002(4) -0.005(4) 0.003(5) C76 0.096(6) 0.065(6) 0.042(5) -0.006(5) 0.000(5) 0.016(6) C77 0.080(5) 0.077(6) 0.060(6) -0.005(5) -0.008(5) 0.003(6) C78 0.098(6) 0.090(7) 0.062(6) -0.005(6) -0.008(6) -0.022(6) C79 0.073(5) 0.074(6) 0.067(6) -0.011(5) 0.002(5) -0.002(6) C80 0.063(5) 0.049(5) 0.044(5) -0.003(4) -0.004(4) -0.002(5) C81 0.061(5) 0.071(6) 0.036(4) 0.004(4) -0.010(4) 0.003(5) C82 0.062(5) 0.074(6) 0.031(4) 0.009(4) -0.009(4) -0.007(5) C83 0.073(5) 0.073(6) 0.020(3) 0.011(4) -0.009(4) -0.007(5) C84 0.057(5) 0.068(6) 0.034(4) 0.001(4) -0.001(4) -0.003(5) C85 0.061(5) 0.065(6) 0.031(4) 0.013(4) -0.013(4) -0.005(5) C86 0.068(5) 0.099(7) 0.057(5) 0.008(6) -0.016(5) 0.011(6) C87 0.057(5) 0.148(8) 0.089(7) 0.007(7) -0.025(6) -0.031(7) C88 0.067(5) 0.118(8) 0.112(7) 0.033(7) -0.020(6) -0.018(6) C89 0.076(5) 0.085(7) 0.083(6) 0.007(6) -0.019(6) -0.004(6) C90 0.058(5) 0.087(6) 0.023(4) -0.004(4) -0.003(4) 0.007(5) O1 0.036(3) 0.059(4) 0.030(3) 0.000(3) -0.004(2) 0.002(3) O2 0.042(3) 0.056(4) 0.025(3) -0.003(3) -0.006(2) -0.004(3) O3 0.048(3) 0.066(4) 0.030(3) -0.002(3) -0.003(3) -0.001(3) O4 0.045(3) 0.068(4) 0.035(3) 0.008(3) -0.007(3) -0.002(3) O5 0.046(3) 0.068(4) 0.048(3) -0.005(3) 0.001(3) 0.011(3) O6 0.040(3) 0.065(4) 0.033(3) 0.005(3) -0.004(3) -0.005(3) O7 0.043(3) 0.060(4) 0.040(3) -0.001(3) -0.002(3) 0.002(3) O8 0.043(3) 0.061(4) 0.039(3) -0.001(3) 0.002(3) -0.001(3) O9 0.047(3) 0.064(4) 0.035(3) -0.003(3) -0.009(3) 0.001(3) O10 0.053(3) 0.064(4) 0.031(3) 0.003(3) -0.012(3) -0.007(3) O11 0.057(4) 0.052(4) 0.039(3) 0.000(3) 0.001(3) -0.004(3) O12 0.055(4) 0.052(4) 0.041(3) 0.001(3) -0.001(3) -0.004(3) O13 0.043(3) 0.060(4) 0.040(3) -0.004(3) -0.002(3) 0.001(3) O14 0.050(3) 0.060(4) 0.038(3) 0.002(3) 0.001(3) -0.007(3) O15 0.077(4) 0.092(5) 0.056(4) -0.015(4) 0.011(4) -0.012(4) O16 0.064(4) 0.115(6) 0.057(4) -0.013(4) 0.004(4) -0.015(4) O17 0.050(3) 0.060(4) 0.030(3) -0.001(3) -0.003(3) 0.003(3) O18 0.070(4) 0.065(4) 0.032(3) -0.004(3) -0.011(3) 0.005(4) O19 0.065(4) 0.070(4) 0.030(3) -0.005(3) -0.004(3) 0.007(4) O20 0.066(4) 0.067(4) 0.027(3) 0.006(3) -0.015(3) 0.002(3) O21 0.060(4) 0.075(5) 0.035(3) 0.007(3) -0.004(3) 0.006(4) O22 0.070(4) 0.074(4) 0.028(3) 0.003(3) -0.003(3) 0.007(4) O23 0.050(3) 0.074(4) 0.040(3) 0.010(3) -0.003(3) 0.008(3) O24 0.064(4) 0.069(4) 0.032(3) 0.005(3) -0.009(3) -0.005(4) N1 0.046(4) 0.056(5) 0.044(4) 0.003(4) -0.005(3) 0.000(4) N2 0.052(4) 0.053(5) 0.046(4) 0.008(4) -0.010(4) -0.005(4) N3 0.048(4) 0.076(5) 0.050(4) 0.009(4) -0.010(4) -0.002(4) N4 0.065(4) 0.059(5) 0.040(4) 0.005(4) -0.010(4) -0.002(4) N5 0.049(4) 0.065(5) 0.032(3) -0.006(3) -0.010(3) -0.001(4) N6 0.066(4) 0.059(5) 0.035(4) 0.004(4) -0.008(4) -0.001(4) N7 0.049(4) 0.061(5) 0.046(4) -0.010(4) -0.003(3) -0.002(4) N8 0.061(4) 0.064(5) 0.041(4) 0.000(4) 0.006(4) -0.012(4) N9 0.053(4) 0.060(5) 0.028(3) 0.001(3) -0.008(3) 0.000(4) N10 0.068(4) 0.067(5) 0.028(3) 0.004(3) -0.005(3) -0.001(4) N11 0.049(4) 0.074(5) 0.040(4) 0.002(4) 0.002(3) 0.002(4) N12 0.049(4) 0.072(5) 0.044(4) -0.003(4) 0.009(4) -0.008(4) N13 0.060(4) 0.082(6) 0.031(4) 0.002(4) -0.007(3) 0.003(4) N14 0.067(4) 0.066(5) 0.044(4) 0.005(4) -0.015(4) 0.002(4) N15 0.067(4) 0.059(5) 0.042(4) -0.004(4) 0.002(4) 0.009(4) N16 0.071(4) 0.084(6) 0.020(3) -0.003(4) -0.005(3) 0.005(5) N17 0.053(4) 0.080(5) 0.030(3) 0.011(4) -0.010(3) 0.007(4) N18 0.052(4) 0.090(6) 0.033(4) 0.009(4) -0.014(3) 0.000(4) _refine_ls_extinction_method None _oxford_refine_ls_scale 1.0465(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C2 . 1.382(15) yes C1 . N1 . 1.334(13) yes C1 . H1 . 0.939 no C2 . C3 . 1.396(16) yes C2 . H2 . 0.935 no C3 . C4 . 1.392(16) yes C3 . H3 . 0.942 no C4 . C5 . 1.394(15) yes C4 . H4 . 0.942 no C5 . N1 . 1.376(12) yes C5 . O11 . 1.326(13) yes C6 . C7 . 1.410(15) yes C6 . N2 . 1.322(14) yes C6 . H6 . 0.935 no C7 . C8 . 1.342(17) yes C7 . H7 . 0.936 no C8 . C9 . 1.447(17) yes C8 . H8 . 0.941 no C9 . C10 . 1.388(14) yes C9 . H9 . 0.937 no C10 . N2 . 1.393(14) yes C10 . O12 . 1.329(13) yes C11 . C12 . 1.392(16) yes C11 . N3 . 1.362(15) yes C11 . H11 . 0.941 no C12 . C13 . 1.419(18) yes C12 . H12 . 0.937 no C13 . C14 . 1.350(18) yes C13 . H13 . 0.939 no C14 . C15 . 1.417(15) yes C14 . H14 . 0.941 no C15 . N3 . 1.387(14) yes C15 . O13 . 1.335(13) yes C16 . C17 . 1.388(16) yes C16 . N4 . 1.330(14) yes C16 . H16 . 0.938 no C17 . C18 . 1.379(19) yes C17 . H17 . 0.939 no C18 . C19 . 1.371(18) yes C18 . H18 . 0.938 no C19 . C20 . 1.417(15) yes C19 . H19 . 0.940 no C20 . N4 . 1.383(15) yes C20 . O14 . 1.358(14) yes C21 . C22 . 1.337(16) yes C21 . N5 . 1.400(12) yes C21 . H21 . 0.941 no C22 . C23 . 1.410(17) yes C22 . H22 . 0.939 no C23 . C24 . 1.382(14) yes C23 . H23 . 0.937 no C24 . C25 . 1.403(15) yes C24 . H24 . 0.945 no C25 . N5 . 1.359(12) yes C25 . O3 . 1.320(11) yes C26 . C27 . 1.340(17) yes C26 . N6 . 1.358(12) yes C26 . H26 . 0.939 no C27 . C28 . 1.440(18) yes C27 . H27 . 0.940 no C28 . C29 . 1.369(14) yes C28 . H28 . 0.937 no C29 . C30 . 1.420(15) yes C29 . H29 . 0.939 no C30 . N6 . 1.364(13) yes C30 . O4 . 1.337(11) yes C31 . C32 . 1.343(16) yes C31 . N7 . 1.382(14) yes C31 . H31 . 0.940 no C32 . C33 . 1.381(17) yes C32 . H32 . 0.933 no C33 . C34 . 1.403(16) yes C33 . H33 . 0.935 no C34 . C35 . 1.420(14) yes C34 . H34 . 0.941 no C35 . N7 . 1.349(13) yes C35 . O7 . 1.341(12) yes C36 . C37 . 1.380(17) yes C36 . N8 . 1.385(14) yes C36 . H36 . 0.940 no C37 . C38 . 1.391(18) yes C37 . H37 . 0.938 no C38 . C39 . 1.390(16) yes C38 . H38 . 0.939 no C39 . C40 . 1.429(15) yes C39 . H39 . 0.939 no C40 . N8 . 1.381(13) yes C40 . O8 . 1.339(12) yes C41 . C42 . 1.336(16) yes C41 . N9 . 1.378(12) yes C41 . H41 . 0.944 no C42 . C43 . 1.441(16) yes C42 . H42 . 0.942 no C43 . C44 . 1.386(15) yes C43 . H43 . 0.934 no C44 . C45 . 1.421(15) yes C44 . H44 . 0.940 no C45 . N9 . 1.345(12) yes C45 . O9 . 1.321(11) yes C46 . C47 . 1.335(16) yes C46 . N10 . 1.397(11) yes C46 . H46 . 0.939 no C47 . C48 . 1.385(17) yes C47 . H47 . 0.939 no C48 . C49 . 1.418(13) yes C48 . H48 . 0.936 no C49 . C50 . 1.418(15) yes C49 . H49 . 0.935 no C50 . N10 . 1.327(13) yes C50 . O10 . 1.327(10) yes C51 . C52 . 1.384(16) yes C51 . N11 . 1.347(13) yes C51 . H51 . 0.938 no C52 . C53 . 1.399(17) yes C52 . H52 . 0.934 no C53 . C54 . 1.406(16) yes C53 . H53 . 0.935 no C54 . C55 . 1.427(15) yes C54 . H54 . 0.941 no C55 . N11 . 1.361(13) yes C55 . O5 . 1.330(13) yes C56 . C57 . 1.388(17) yes C56 . N12 . 1.352(13) yes C56 . H56 . 0.936 no C57 . C58 . 1.415(17) yes C57 . H57 . 0.933 no C58 . C59 . 1.401(15) yes C58 . H58 . 0.936 no C59 . C60 . 1.409(16) yes C59 . H59 . 0.938 no C60 . N12 . 1.350(13) yes C60 . O6 . 1.338(12) yes C61 . C62 . 1.364(16) yes C61 . N13 . 1.369(14) yes C61 . H61 . 0.938 no C62 . C63 . 1.413(18) yes C62 . H62 . 0.936 no C63 . C64 . 1.426(17) yes C63 . H63 . 0.935 no C64 . C65 . 1.431(16) yes C64 . H64 . 0.938 no C65 . N13 . 1.366(15) yes C65 . O23 . 1.336(13) yes C66 . C67 . 1.357(17) yes C66 . N14 . 1.374(14) yes C66 . H66 . 0.938 no C67 . C68 . 1.415(19) yes C67 . H67 . 0.939 no C68 . C69 . 1.383(17) yes C68 . H68 . 0.939 no C69 . C70 . 1.397(16) yes C69 . H69 . 0.941 no C70 . N14 . 1.373(14) yes C70 . O22 . 1.338(13) yes C71 . C72 . 1.404(15) yes C71 . N15 . 1.356(14) yes C71 . H71 . 0.935 no C72 . C73 . 1.369(18) yes C72 . H72 . 0.937 no C73 . C74 . 1.376(16) yes C73 . H73 . 0.944 no C74 . C75 . 1.408(14) yes C74 . H74 . 0.937 no C75 . N15 . 1.351(14) yes C75 . O19 . 1.338(12) yes C76 . C77 . 1.365(18) yes C76 . N16 . 1.377(15) yes C76 . H76 . 0.936 no C77 . C78 . 1.354(19) yes C77 . H77 . 0.936 no C78 . C79 . 1.378(18) yes C78 . H78 . 0.935 no C79 . C80 . 1.432(16) yes C79 . H79 . 0.938 no C80 . N16 . 1.368(14) yes C80 . O18 . 1.326(12) yes C81 . C82 . 1.400(14) yes C81 . N17 . 1.352(11) yes C81 . H81 . 0.939 no C82 . C83 . 1.374(15) yes C82 . H82 . 0.942 no C83 . C84 . 1.410(13) yes C83 . H83 . 0.943 no C84 . C85 . 1.427(13) yes C84 . H84 . 0.940 no C85 . N17 . 1.343(14) yes C85 . O20 . 1.323(10) yes C86 . C87 . 1.36(2) yes C86 . N18 . 1.359(14) yes C86 . H86 . 0.936 no C87 . C88 . 1.42(2) yes C87 . H87 . 0.937 no C88 . C89 . 1.417(18) yes C88 . H88 . 0.937 no C89 . C90 . 1.370(17) yes C89 . H89 . 0.935 no C90 . N18 . 1.367(15) yes C90 . O21 . 1.356(12) yes N13 . Cu9 . 1.972(9) yes N14 . Cu10 . 1.963(9) yes N15 . Cu12 . 2.011(8) yes N16 . Cu12 . 1.992(10) yes N17 . Cu11 . 2.019(8) yes N18 . Cu11 . 1.966(10) yes O17 . Dy3 2_756 2.288(7) yes O17 . Cu10 2_756 1.885(7) yes O17 . Dy3 . 2.280(6) yes O17 . Cu9 . 1.881(7) yes O18 . Dy3 2_756 2.356(7) yes O18 . Cu10 . 2.149(6) yes O19 . Dy3 2_756 2.366(7) yes O19 . Cu9 . 2.102(7) yes O20 . Dy3 . 2.341(7) yes O20 . Cu10 . 2.133(7) yes O21 . Dy3 . 2.365(7) yes O21 . Cu9 . 2.131(6) yes O22 . Cu10 . 2.834(8) yes O22 . Cu12 . 2.020(6) yes O22 . Cu11 . 1.989(8) yes O23 . Cu9 . 2.847(7) yes O23 . Cu12 . 1.997(8) yes O23 . Cu11 . 2.018(7) yes O24 . Cu11 . 2.502(8) yes O24 . H242 . 0.828 no O24 . H241 . 0.826 no Dy3 . Cu10 2_756 3.4002(12) yes Dy3 . Dy3 2_756 3.7319(9) yes Dy3 . Cu12 2_756 4.1687(15) yes Dy3 . Cu9 . 3.4019(13) yes Dy3 . Cl8 . 2.643(2) yes Cl1 . Cu1 . 2.468(3) yes Cl1 . Cu2 . 2.478(3) yes Cl2 . Cu3 . 2.426(3) yes Cl2 . Cu4 . 2.521(3) yes Cl3 . Dy2 . 2.673(2) yes Cl4 . Dy1 . 2.646(3) yes Cl5 . Cu5 . 2.597(3) yes Cl6 . Cu8 . 2.652(3) yes N1 . Cu1 . 1.976(9) yes N2 . Cu3 . 1.961(9) yes N3 . Cu4 . 1.941(10) yes N4 . Cu2 . 1.955(9) yes N5 . Cu5 . 2.007(9) yes N6 . Cu5 . 1.997(9) yes N7 . Cu6 . 1.987(9) yes N8 . Cu6 . 1.978(9) yes N9 . Cu8 . 2.009(9) yes N10 . Cu8 . 1.998(9) yes N11 . Cu7 . 1.987(9) yes N12 . Cu7 . 1.990(9) yes O1 . Cu1 . 1.890(6) yes O1 . Cu2 . 1.903(6) yes O1 . Dy2 . 2.267(6) yes O1 . Dy1 . 2.288(6) yes O2 . Cu3 . 1.892(6) yes O2 . Cu4 . 1.869(6) yes O2 . Dy2 . 2.306(6) yes O2 . Dy1 . 2.281(6) yes O3 . Cu1 . 2.162(6) yes O3 . Dy1 . 2.350(7) yes O4 . Cu3 . 2.146(7) yes O4 . Dy1 . 2.362(6) yes O5 . Cu4 . 2.140(7) yes O5 . Dy1 . 2.383(7) yes O6 . Cu2 . 2.152(6) yes O6 . Dy1 . 2.331(6) yes O7 . Cu1 . 2.135(7) yes O7 . Dy2 . 2.380(7) yes O8 . Cu3 . 2.217(6) yes O8 . Cu6 . 2.869(7) yes O8 . Dy2 . 2.333(7) yes O9 . Cu4 . 2.165(6) yes O9 . Dy2 . 2.349(7) yes O10 . Cu2 . 2.103(6) yes O10 . Dy2 . 2.366(6) yes O11 . Cu1 . 2.839(7) yes O11 . Cu5 . 2.023(7) yes O11 . Cu6 . 2.000(7) yes O12 . Cu3 . 2.829(7) yes O12 . Cu5 . 1.995(7) yes O12 . Cu6 . 1.988(7) yes O13 . Cu4 . 2.853(7) yes O13 . Cu7 . 1.988(7) yes O13 . Cu8 . 2.001(7) yes O14 . Cu2 . 2.855(7) yes O14 . Cu7 . 2.000(7) yes O14 . Cu8 . 2.000(7) yes O15 . Cu6 . 2.371(8) yes O15 . H151 . 0.827 no O15 . H152 . 0.834 no O16 . Cu7 . 2.356(8) yes O16 . H162 . 0.838 no O16 . H161 . 0.830 no Cu1 . Cu2 . 3.0896(17) yes Cu1 . Cu6 . 3.8518(18) yes Cu1 . Dy2 . 3.4064(13) yes Cu1 . Dy1 . 3.4205(14) yes Cu2 . Cu8 . 3.8559(18) yes Cu2 . Dy2 . 3.3934(14) yes Cu2 . Dy1 . 3.4038(12) yes Cu3 . Cu4 . 3.0952(18) yes Cu3 . Cu6 . 3.8455(19) yes Cu3 . Dy2 . 3.4328(12) yes Cu3 . Dy1 . 3.4036(14) yes Cu4 . Cu7 . 3.8610(19) yes Cu4 . Dy2 . 3.3779(15) yes Cu4 . Dy1 . 3.4078(14) yes Cu5 . Cu6 . 3.1641(17) yes Cu7 . Cu8 . 3.1449(17) yes Cu9 . Cu10 2_756 3.0848(19) yes Cu9 . Cu11 . 3.8862(18) yes Cu9 . Cl7 . 2.495(4) yes Cu10 . Cl7 2_756 2.509(4) yes Cu12 . Cu11 . 3.1762(17) yes Cu12 . Cl9 . 2.625(5) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 . N1 . 123.8(11) yes C2 . C1 . H1 . 119.4 no N1 . C1 . H1 . 116.8 no C1 . C2 . C3 . 117.9(11) yes C1 . C2 . H2 . 120.2 no C3 . C2 . H2 . 121.9 no C2 . C3 . C4 . 119.2(11) yes C2 . C3 . H3 . 119.3 no C4 . C3 . H3 . 121.5 no C3 . C4 . C5 . 120.1(11) yes C3 . C4 . H4 . 118.8 no C5 . C4 . H4 . 121.0 no C4 . C5 . N1 . 119.9(11) yes C4 . C5 . O11 . 123.2(10) yes N1 . C5 . O11 . 116.8(9) yes C7 . C6 . N2 . 124.7(11) yes C7 . C6 . H6 . 117.0 no N2 . C6 . H6 . 118.3 no C6 . C7 . C8 . 118.1(11) yes C6 . C7 . H7 . 122.5 no C8 . C7 . H7 . 119.4 no C7 . C8 . C9 . 120.3(11) yes C7 . C8 . H8 . 121.8 no C9 . C8 . H8 . 117.9 no C8 . C9 . C10 . 117.4(11) yes C8 . C9 . H9 . 122.8 no C10 . C9 . H9 . 119.8 no C9 . C10 . N2 . 122.1(11) yes C9 . C10 . O12 . 123.4(10) yes N2 . C10 . O12 . 114.4(9) yes C12 . C11 . N3 . 124.3(12) yes C12 . C11 . H11 . 118.7 no N3 . C11 . H11 . 117.0 no C11 . C12 . C13 . 117.3(12) yes C11 . C12 . H12 . 120.6 no C13 . C12 . H12 . 122.0 no C12 . C13 . C14 . 120.3(12) yes C12 . C13 . H13 . 119.0 no C14 . C13 . H13 . 120.6 no C13 . C14 . C15 . 119.8(12) yes C13 . C14 . H14 . 120.1 no C15 . C14 . H14 . 120.1 no C14 . C15 . N3 . 121.5(11) yes C14 . C15 . O13 . 123.6(11) yes N3 . C15 . O13 . 114.8(9) yes C17 . C16 . N4 . 123.5(12) yes C17 . C16 . H16 . 117.8 no N4 . C16 . H16 . 118.8 no C16 . C17 . C18 . 119.1(13) yes C16 . C17 . H17 . 122.7 no C18 . C17 . H17 . 118.2 no C17 . C18 . C19 . 119.7(13) yes C17 . C18 . H18 . 122.6 no C19 . C18 . H18 . 117.3 no C18 . C19 . C20 . 118.9(13) yes C18 . C19 . H19 . 122.5 no C20 . C19 . H19 . 118.6 no C19 . C20 . N4 . 121.1(12) yes C19 . C20 . O14 . 122.9(11) yes N4 . C20 . O14 . 115.9(9) yes C22 . C21 . N5 . 120.5(10) yes C22 . C21 . H21 . 120.4 no N5 . C21 . H21 . 119.1 no C21 . C22 . C23 . 120.9(11) yes C21 . C22 . H22 . 118.7 no C23 . C22 . H22 . 119.9 no C22 . C23 . C24 . 118.7(11) yes C22 . C23 . H23 . 121.1 no C24 . C23 . H23 . 120.2 no C23 . C24 . C25 . 119.5(10) yes C23 . C24 . H24 . 119.5 no C25 . C24 . H24 . 120.9 no C24 . C25 . N5 . 120.5(9) yes C24 . C25 . O3 . 121.9(9) yes N5 . C25 . O3 . 117.6(9) yes C27 . C26 . N6 . 123.0(11) yes C27 . C26 . H26 . 119.7 no N6 . C26 . H26 . 117.2 no C26 . C27 . C28 . 118.6(10) yes C26 . C27 . H27 . 120.6 no C28 . C27 . H27 . 120.5 no C27 . C28 . C29 . 119.4(12) yes C27 . C28 . H28 . 119.6 no C29 . C28 . H28 . 121.0 no C28 . C29 . C30 . 118.8(12) yes C28 . C29 . H29 . 119.3 no C30 . C29 . H29 . 121.9 no C29 . C30 . N6 . 120.6(9) yes C29 . C30 . O4 . 121.8(10) yes N6 . C30 . O4 . 117.5(10) yes C32 . C31 . N7 . 121.9(11) yes C32 . C31 . H31 . 118.0 no N7 . C31 . H31 . 120.1 no C31 . C32 . C33 . 121.5(11) yes C31 . C32 . H32 . 121.1 no C33 . C32 . H32 . 117.4 no C32 . C33 . C34 . 117.1(11) yes C32 . C33 . H33 . 123.9 no C34 . C33 . H33 . 119.0 no C33 . C34 . C35 . 120.8(11) yes C33 . C34 . H34 . 121.2 no C35 . C34 . H34 . 118.0 no C34 . C35 . N7 . 119.1(10) yes C34 . C35 . O7 . 122.1(10) yes N7 . C35 . O7 . 118.7(9) yes C37 . C36 . N8 . 122.7(11) yes C37 . C36 . H36 . 119.5 no N8 . C36 . H36 . 117.7 no C36 . C37 . C38 . 118.1(12) yes C36 . C37 . H37 . 120.5 no C38 . C37 . H37 . 121.3 no C37 . C38 . C39 . 121.8(12) yes C37 . C38 . H38 . 119.6 no C39 . C38 . H38 . 118.6 no C38 . C39 . C40 . 118.0(11) yes C38 . C39 . H39 . 121.8 no C40 . C39 . H39 . 120.1 no C39 . C40 . N8 . 120.6(10) yes C39 . C40 . O8 . 122.0(10) yes N8 . C40 . O8 . 117.3(9) yes C42 . C41 . N9 . 124.6(10) yes C42 . C41 . H41 . 116.3 no N9 . C41 . H41 . 119.1 no C41 . C42 . C43 . 116.9(10) yes C41 . C42 . H42 . 123.1 no C43 . C42 . H42 . 119.9 no C42 . C43 . C44 . 119.9(11) yes C42 . C43 . H43 . 120.6 no C44 . C43 . H43 . 119.6 no C43 . C44 . C45 . 119.0(10) yes C43 . C44 . H44 . 120.9 no C45 . C44 . H44 . 120.1 no C44 . C45 . N9 . 120.3(9) yes C44 . C45 . O9 . 121.0(9) yes N9 . C45 . O9 . 118.7(9) yes C47 . C46 . N10 . 120.9(11) yes C47 . C46 . H46 . 120.4 no N10 . C46 . H46 . 118.4 no C46 . C47 . C48 . 121.1(10) yes C46 . C47 . H47 . 118.6 no C48 . C47 . H47 . 120.2 no C47 . C48 . C49 . 119.1(11) yes C47 . C48 . H48 . 120.5 no C49 . C48 . H48 . 120.2 no C48 . C49 . C50 . 117.3(11) yes C48 . C49 . H49 . 119.7 no C50 . C49 . H49 . 122.8 no C49 . C50 . N10 . 121.7(8) yes C49 . C50 . O10 . 120.2(9) yes N10 . C50 . O10 . 118.1(9) yes C52 . C51 . N11 . 123.6(11) yes C52 . C51 . H51 . 114.8 no N11 . C51 . H51 . 121.6 no C51 . C52 . C53 . 117.2(11) yes C51 . C52 . H52 . 123.7 no C53 . C52 . H52 . 118.8 no C52 . C53 . C54 . 120.0(11) yes C52 . C53 . H53 . 121.9 no C54 . C53 . H53 . 118.1 no C53 . C54 . C55 . 119.8(11) yes C53 . C54 . H54 . 122.0 no C55 . C54 . H54 . 118.2 no C54 . C55 . N11 . 118.3(10) yes C54 . C55 . O5 . 122.6(10) yes N11 . C55 . O5 . 119.0(9) yes C57 . C56 . N12 . 121.4(11) yes C57 . C56 . H56 . 118.1 no N12 . C56 . H56 . 120.5 no C56 . C57 . C58 . 118.5(11) yes C56 . C57 . H57 . 121.9 no C58 . C57 . H57 . 119.7 no C57 . C58 . C59 . 119.0(11) yes C57 . C58 . H58 . 121.0 no C59 . C58 . H58 . 120.0 no C58 . C59 . C60 . 119.7(11) yes C58 . C59 . H59 . 120.0 no C60 . C59 . H59 . 120.3 no C59 . C60 . N12 . 119.5(10) yes C59 . C60 . O6 . 121.1(10) yes N12 . C60 . O6 . 119.4(10) yes C62 . C61 . N13 . 124.9(12) yes C62 . C61 . H61 . 118.4 no N13 . C61 . H61 . 116.7 no C61 . C62 . C63 . 117.8(12) yes C61 . C62 . H62 . 120.7 no C63 . C62 . H62 . 121.4 no C62 . C63 . C64 . 119.6(12) yes C62 . C63 . H63 . 118.5 no C64 . C63 . H63 . 121.9 no C63 . C64 . C65 . 118.2(12) yes C63 . C64 . H64 . 119.6 no C65 . C64 . H64 . 122.3 no C64 . C65 . N13 . 121.1(11) yes C64 . C65 . O23 . 121.9(11) yes N13 . C65 . O23 . 117.0(10) yes C67 . C66 . N14 . 121.7(13) yes C67 . C66 . H66 . 117.4 no N14 . C66 . H66 . 120.8 no C66 . C67 . C68 . 119.9(13) yes C66 . C67 . H67 . 122.9 no C68 . C67 . H67 . 117.2 no C67 . C68 . C69 . 118.3(13) yes C67 . C68 . H68 . 122.9 no C69 . C68 . H68 . 118.8 no C68 . C69 . C70 . 120.7(13) yes C68 . C69 . H69 . 121.1 no C70 . C69 . H69 . 118.2 no C69 . C70 . N14 . 119.8(11) yes C69 . C70 . O22 . 124.4(11) yes N14 . C70 . O22 . 115.8(10) yes C72 . C71 . N15 . 123.2(12) yes C72 . C71 . H71 . 116.9 no N15 . C71 . H71 . 119.7 no C71 . C72 . C73 . 118.1(12) yes C71 . C72 . H72 . 121.4 no C73 . C72 . H72 . 120.4 no C72 . C73 . C74 . 119.3(11) yes C72 . C73 . H73 . 120.6 no C74 . C73 . H73 . 119.7 no C73 . C74 . C75 . 120.7(12) yes C73 . C74 . H74 . 121.4 no C75 . C74 . H74 . 118.0 no C74 . C75 . N15 . 120.4(10) yes C74 . C75 . O19 . 122.1(10) yes N15 . C75 . O19 . 117.4(9) yes C77 . C76 . N16 . 122.0(12) yes C77 . C76 . H76 . 122.0 no N16 . C76 . H76 . 116.0 no C76 . C77 . C78 . 120.3(13) yes C76 . C77 . H77 . 118.4 no C78 . C77 . H77 . 121.3 no C77 . C78 . C79 . 120.4(14) yes C77 . C78 . H78 . 119.0 no C79 . C78 . H78 . 120.6 no C78 . C79 . C80 . 118.9(13) yes C78 . C79 . H79 . 119.5 no C80 . C79 . H79 . 121.5 no C79 . C80 . N16 . 119.7(10) yes C79 . C80 . O18 . 122.8(11) yes N16 . C80 . O18 . 117.4(10) yes C82 . C81 . N17 . 122.6(11) yes C82 . C81 . H81 . 119.1 no N17 . C81 . H81 . 118.3 no C81 . C82 . C83 . 118.6(9) yes C81 . C82 . H82 . 121.0 no C83 . C82 . H82 . 120.4 no C82 . C83 . C84 . 119.9(9) yes C82 . C83 . H83 . 120.5 no C84 . C83 . H83 . 119.5 no C83 . C84 . C85 . 118.1(10) yes C83 . C84 . H84 . 120.9 no C85 . C84 . H84 . 120.7 no C84 . C85 . N17 . 121.1(8) yes C84 . C85 . O20 . 120.5(10) yes N17 . C85 . O20 . 118.3(9) yes C87 . C86 . N18 . 124.0(14) yes C87 . C86 . H86 . 117.5 no N18 . C86 . H86 . 118.5 no C86 . C87 . C88 . 120.6(13) yes C86 . C87 . H87 . 121.4 no C88 . C87 . H87 . 117.7 no C87 . C88 . C89 . 115.4(14) yes C87 . C88 . H88 . 124.1 no C89 . C88 . H88 . 120.4 no C88 . C89 . C90 . 120.3(14) yes C88 . C89 . H89 . 119.1 no C90 . C89 . H89 . 120.5 no C89 . C90 . N18 . 123.6(11) yes C89 . C90 . O21 . 120.7(11) yes N18 . C90 . O21 . 115.7(10) yes C61 . N13 . C65 . 118.3(10) yes C61 . N13 . Cu9 . 127.4(8) yes C65 . N13 . Cu9 . 114.2(8) yes C66 . N14 . C70 . 119.6(10) yes C66 . N14 . Cu10 . 125.7(9) yes C70 . N14 . Cu10 . 114.6(7) yes C71 . N15 . C75 . 118.2(9) yes C71 . N15 . Cu12 . 125.8(8) yes C75 . N15 . Cu12 . 115.4(7) yes C76 . N16 . C80 . 118.7(10) yes C76 . N16 . Cu12 . 125.6(9) yes C80 . N16 . Cu12 . 115.7(8) yes C81 . N17 . C85 . 119.6(9) yes C81 . N17 . Cu11 . 125.1(8) yes C85 . N17 . Cu11 . 115.0(6) yes C90 . N18 . C86 . 115.9(11) yes C90 . N18 . Cu11 . 118.3(7) yes C86 . N18 . Cu11 . 125.5(9) yes Dy3 2_756 O17 . Cu10 2_756 109.5(3) yes Dy3 2_756 O17 . Dy3 . 109.6(3) yes Cu10 2_756 O17 . Dy3 . 109.1(3) yes Dy3 2_756 O17 . Cu9 . 109.4(3) yes Cu10 2_756 O17 . Cu9 . 110.0(3) yes Dy3 . O17 . Cu9 . 109.3(3) yes C80 . O18 . Dy3 2_756 136.9(6) yes C80 . O18 . Cu10 . 124.8(6) yes Dy3 2_756 O18 . Cu10 . 97.9(3) yes C75 . O19 . Dy3 2_756 141.1(6) yes C75 . O19 . Cu9 . 119.1(7) yes Dy3 2_756 O19 . Cu9 . 99.4(3) yes C85 . O20 . Dy3 . 136.9(7) yes C85 . O20 . Cu10 . 123.4(7) yes Dy3 . O20 . Cu10 . 99.5(2) yes C90 . O21 . Dy3 . 142.7(6) yes C90 . O21 . Cu9 . 118.9(6) yes Dy3 . O21 . Cu9 . 98.2(3) yes C70 . O22 . Cu10 . 76.0(6) yes C70 . O22 . Cu12 . 127.3(7) yes Cu10 . O22 . Cu12 . 108.0(3) yes C70 . O22 . Cu11 . 125.7(6) yes Cu10 . O22 . Cu11 . 103.9(3) yes Cu12 . O22 . Cu11 . 104.8(3) yes C65 . O23 . Cu9 . 75.3(6) yes C65 . O23 . Cu12 . 127.3(6) yes Cu9 . O23 . Cu12 . 107.0(3) yes C65 . O23 . Cu11 . 126.2(6) yes Cu9 . O23 . Cu11 . 104.7(3) yes Cu12 . O23 . Cu11 . 104.6(3) yes Cu11 . O24 . H242 . 106.0 no Cu11 . O24 . H241 . 145.2 no H242 . O24 . H241 . 105.1 no Cu10 2_756 Dy3 . Dy3 2_756 57.01(3) yes Cu10 2_756 Dy3 . O19 2_756 99.30(16) yes Dy3 2_756 Dy3 . O19 2_756 91.57(15) yes Cu10 2_756 Dy3 . O21 . 84.13(16) yes Dy3 2_756 Dy3 . O21 . 92.06(16) yes O19 2_756 Dy3 . O21 . 176.0(2) yes Cu10 2_756 Dy3 . O18 2_756 38.75(15) yes Dy3 2_756 Dy3 . O18 2_756 92.92(15) yes O19 2_756 Dy3 . O18 2_756 84.6(3) yes O21 . Dy3 . O18 2_756 96.9(3) yes Cu10 2_756 Dy3 . O20 . 145.49(16) yes Dy3 2_756 Dy3 . O20 . 91.70(15) yes O19 2_756 Dy3 . O20 . 95.4(3) yes O21 . Dy3 . O20 . 82.8(3) yes O18 2_756 Dy3 . O20 . 175.4(2) yes Cu10 2_756 Dy3 . O17 2_756 87.74(15) yes Dy3 2_756 Dy3 . O17 2_756 35.15(15) yes O19 2_756 Dy3 . O17 2_756 68.3(2) yes O21 . Dy3 . O17 2_756 114.1(2) yes O18 2_756 Dy3 . O17 2_756 115.1(2) yes Cu10 2_756 Dy3 . O17 . 31.59(18) yes Dy3 2_756 Dy3 . O17 . 35.30(17) yes O19 2_756 Dy3 . O17 . 114.5(2) yes O21 . Dy3 . O17 . 69.5(2) yes O18 2_756 Dy3 . O17 . 69.9(2) yes Cu10 2_756 Dy3 . Cu12 2_756 62.07(3) yes Dy3 2_756 Dy3 . Cu12 2_756 87.84(2) yes O19 2_756 Dy3 . Cu12 2_756 42.53(18) yes O21 . Dy3 . Cu12 2_756 139.36(18) yes O18 2_756 Dy3 . Cu12 2_756 42.60(19) yes Cu10 2_756 Dy3 . Cu9 . 53.94(3) yes Dy3 2_756 Dy3 . Cu9 . 56.90(3) yes O19 2_756 Dy3 . Cu9 . 145.68(14) yes O21 . Dy3 . Cu9 . 38.32(15) yes O18 2_756 Dy3 . Cu9 . 84.00(17) yes Cu10 2_756 Dy3 . Cl8 . 122.02(8) yes Dy3 2_756 Dy3 . Cl8 . 178.74(8) yes O19 2_756 Dy3 . Cl8 . 89.39(17) yes O21 . Dy3 . Cl8 . 87.01(18) yes O18 2_756 Dy3 . Cl8 . 86.35(17) yes O20 . Dy3 . O17 2_756 69.0(2) yes O20 . Dy3 . O17 . 114.1(2) yes O17 2_756 Dy3 . O17 . 70.4(3) yes O20 . Dy3 . Cu12 2_756 137.83(19) yes O17 2_756 Dy3 . Cu12 2_756 87.95(17) yes O17 . Dy3 . Cu12 2_756 88.52(17) yes O20 . Dy3 . Cu9 . 98.46(17) yes O17 2_756 Dy3 . Cu9 . 87.66(16) yes O17 . Dy3 . Cu9 . 31.45(16) yes Cu12 2_756 Dy3 . Cu9 . 115.96(3) yes O20 . Dy3 . Cl8 . 89.03(17) yes O17 2_756 Dy3 . Cl8 . 146.10(17) yes O17 . Dy3 . Cl8 . 143.45(19) yes Cu12 2_756 Dy3 . Cl8 . 92.32(7) yes Cu9 . Dy3 . Cl8 . 121.97(8) yes Cu1 . Cl1 . Cu2 . 77.32(9) yes Cu3 . Cl2 . Cu4 . 77.43(9) yes C5 . N1 . C1 . 119.1(10) yes C5 . N1 . Cu1 . 113.6(7) yes C1 . N1 . Cu1 . 127.2(7) yes C10 . N2 . C6 . 117.3(9) yes C10 . N2 . Cu3 . 114.9(7) yes C6 . N2 . Cu3 . 127.8(8) yes C15 . N3 . C11 . 116.7(10) yes C15 . N3 . Cu4 . 116.2(8) yes C11 . N3 . Cu4 . 127.0(8) yes C20 . N4 . C16 . 117.7(10) yes C20 . N4 . Cu2 . 114.6(7) yes C16 . N4 . Cu2 . 127.2(8) yes C21 . N5 . C25 . 119.6(9) yes C21 . N5 . Cu5 . 124.1(7) yes C25 . N5 . Cu5 . 116.2(6) yes C30 . N6 . C26 . 119.4(10) yes C30 . N6 . Cu5 . 117.2(6) yes C26 . N6 . Cu5 . 123.0(8) yes C31 . N7 . C35 . 119.6(9) yes C31 . N7 . Cu6 . 123.0(8) yes C35 . N7 . Cu6 . 117.3(7) yes C36 . N8 . C40 . 118.7(9) yes C36 . N8 . Cu6 . 127.2(8) yes C40 . N8 . Cu6 . 114.1(7) yes C41 . N9 . C45 . 119.2(9) yes C41 . N9 . Cu8 . 123.7(7) yes C45 . N9 . Cu8 . 116.9(6) yes C46 . N10 . C50 . 119.7(9) yes C46 . N10 . Cu8 . 122.9(8) yes C50 . N10 . Cu8 . 117.3(6) yes C55 . N11 . C51 . 121.1(10) yes C55 . N11 . Cu7 . 114.5(7) yes C51 . N11 . Cu7 . 124.1(8) yes C56 . N12 . C60 . 121.7(10) yes C56 . N12 . Cu7 . 122.8(8) yes C60 . N12 . Cu7 . 115.4(7) yes Cu1 . O1 . Cu2 . 109.1(3) yes Cu1 . O1 . Dy2 . 109.7(3) yes Cu2 . O1 . Dy2 . 108.6(2) yes Cu1 . O1 . Dy1 . 109.5(2) yes Cu2 . O1 . Dy1 . 108.3(3) yes Dy2 . O1 . Dy1 . 111.5(3) yes Cu3 . O2 . Cu4 . 110.7(3) yes Cu3 . O2 . Dy2 . 109.3(3) yes Cu4 . O2 . Dy2 . 107.5(2) yes Cu3 . O2 . Dy1 . 108.9(2) yes Cu4 . O2 . Dy1 . 110.0(3) yes Dy2 . O2 . Dy1 . 110.3(3) yes C25 . O3 . Cu1 . 120.6(6) yes C25 . O3 . Dy1 . 140.4(6) yes Cu1 . O3 . Dy1 . 98.5(2) yes C30 . O4 . Cu3 . 129.5(6) yes C30 . O4 . Dy1 . 132.4(6) yes Cu3 . O4 . Dy1 . 97.9(2) yes C55 . O5 . Cu4 . 126.3(6) yes C55 . O5 . Dy1 . 136.0(6) yes Cu4 . O5 . Dy1 . 97.6(3) yes C60 . O6 . Cu2 . 124.3(6) yes C60 . O6 . Dy1 . 136.8(6) yes Cu2 . O6 . Dy1 . 98.7(2) yes C35 . O7 . Cu1 . 125.8(6) yes C35 . O7 . Dy2 . 136.3(6) yes Cu1 . O7 . Dy2 . 97.8(3) yes C40 . O8 . Cu3 . 117.2(6) yes C40 . O8 . Cu6 . 75.1(5) yes Cu3 . O8 . Cu6 . 97.4(2) yes C40 . O8 . Dy2 . 144.3(6) yes Cu3 . O8 . Dy2 . 97.9(3) yes Cu6 . O8 . Dy2 . 108.1(3) yes C45 . O9 . Cu4 . 120.5(6) yes C45 . O9 . Dy2 . 142.4(6) yes Cu4 . O9 . Dy2 . 96.8(2) yes C50 . O10 . Cu2 . 121.0(6) yes C50 . O10 . Dy2 . 140.0(6) yes Cu2 . O10 . Dy2 . 98.7(2) yes C5 . O11 . Cu1 . 75.9(5) yes C5 . O11 . Cu5 . 126.0(6) yes Cu1 . O11 . Cu5 . 108.7(3) yes C5 . O11 . Cu6 . 127.9(6) yes Cu1 . O11 . Cu6 . 104.2(2) yes Cu5 . O11 . Cu6 . 103.7(3) yes C10 . O12 . Cu3 . 77.1(6) yes C10 . O12 . Cu5 . 125.9(6) yes Cu3 . O12 . Cu5 . 108.9(3) yes C10 . O12 . Cu6 . 125.8(6) yes Cu3 . O12 . Cu6 . 104.6(2) yes Cu5 . O12 . Cu6 . 105.2(3) yes C15 . O13 . Cu4 . 75.9(6) yes C15 . O13 . Cu7 . 129.1(6) yes Cu4 . O13 . Cu7 . 104.4(2) yes C15 . O13 . Cu8 . 125.0(6) yes Cu4 . O13 . Cu8 . 106.5(3) yes Cu7 . O13 . Cu8 . 104.1(3) yes C20 . O14 . Cu2 . 75.0(6) yes C20 . O14 . Cu7 . 126.4(6) yes Cu2 . O14 . Cu7 . 108.6(2) yes C20 . O14 . Cu8 . 128.0(6) yes Cu2 . O14 . Cu8 . 103.8(3) yes Cu7 . O14 . Cu8 . 103.7(3) yes Cu6 . O15 . H151 . 105.6 no Cu6 . O15 . H152 . 135.8 no H151 . O15 . H152 . 101.5 no Cu7 . O16 . H162 . 146.1 no Cu7 . O16 . H161 . 105.5 no H162 . O16 . H161 . 104.9 no O3 . Cu1 . Cl1 . 107.3(2) yes O3 . Cu1 . O7 . 134.3(3) yes Cl1 . Cu1 . O7 . 114.15(19) yes O3 . Cu1 . N1 . 95.2(3) yes Cl1 . Cu1 . N1 . 99.5(3) yes O7 . Cu1 . N1 . 96.3(3) yes O3 . Cu1 . O11 . 73.5(2) yes Cl1 . Cu1 . O11 . 152.42(16) yes O7 . Cu1 . O11 . 78.5(2) yes N1 . Cu1 . O11 . 53.5(3) yes O3 . Cu1 . O1 . 81.4(2) yes Cl1 . Cu1 . O1 . 87.0(2) yes O7 . Cu1 . O1 . 82.2(3) yes N1 . Cu1 . O1 . 173.3(3) yes O11 . Cu1 . O1 . 119.8(2) yes O3 . Cu1 . Cu2 . 94.96(17) yes Cl1 . Cu1 . Cu2 . 51.50(7) yes O7 . Cu1 . Cu2 . 95.88(18) yes N1 . Cu1 . Cu2 . 151.0(3) yes O11 . Cu1 . Cu2 . 155.26(15) yes O3 . Cu1 . Cu6 . 92.36(18) yes Cl1 . Cu1 . Cu6 . 159.80(8) yes O7 . Cu1 . Cu6 . 49.88(17) yes N1 . Cu1 . Cu6 . 73.3(3) yes O11 . Cu1 . Cu6 . 30.23(14) yes O3 . Cu1 . Dy2 . 106.4(2) yes Cl1 . Cu1 . Dy2 . 106.96(7) yes O7 . Cu1 . Dy2 . 43.80(18) yes N1 . Cu1 . Dy2 . 138.5(2) yes O11 . Cu1 . Dy2 . 98.91(14) yes O3 . Cu1 . Dy1 . 42.79(18) yes Cl1 . Cu1 . Dy1 . 103.15(8) yes O7 . Cu1 . Dy1 . 107.16(19) yes N1 . Cu1 . Dy1 . 136.6(2) yes O11 . Cu1 . Dy1 . 95.55(15) yes O1 . Cu1 . Cu2 . 35.58(19) yes O1 . Cu1 . Cu6 . 101.0(2) yes Cu2 . Cu1 . Cu6 . 133.26(5) yes O1 . Cu1 . Dy2 . 38.79(19) yes Cu2 . Cu1 . Dy2 . 62.76(3) yes Cu6 . Cu1 . Dy2 . 70.87(3) yes O1 . Cu1 . Dy1 . 39.07(17) yes Cu2 . Cu1 . Dy1 . 62.80(3) yes Cu6 . Cu1 . Dy1 . 94.49(4) yes Dy2 . Cu1 . Dy1 . 66.94(3) yes Cu1 . Cu2 . Cl1 . 51.19(7) yes Cu1 . Cu2 . O6 . 95.55(17) yes Cl1 . Cu2 . O6 . 107.9(2) yes Cu1 . Cu2 . O10 . 96.71(19) yes Cl1 . Cu2 . O10 . 115.3(2) yes O6 . Cu2 . O10 . 132.7(3) yes Cu1 . Cu2 . N4 . 149.5(3) yes Cl1 . Cu2 . N4 . 98.3(3) yes O6 . Cu2 . N4 . 94.1(3) yes O10 . Cu2 . N4 . 97.8(3) yes Cu1 . Cu2 . O14 . 156.19(15) yes Cl1 . Cu2 . O14 . 151.65(16) yes O6 . Cu2 . O14 . 72.6(2) yes O10 . Cu2 . O14 . 78.1(2) yes N4 . Cu2 . O14 . 53.9(3) yes Cu1 . Cu2 . O1 . 35.3(2) yes Cl1 . Cu2 . O1 . 86.4(2) yes O6 . Cu2 . O1 . 81.8(2) yes O10 . Cu2 . O1 . 82.5(2) yes N4 . Cu2 . O1 . 174.5(3) yes Cu1 . Cu2 . Cu8 . 135.29(5) yes Cl1 . Cu2 . Cu8 . 158.18(7) yes O6 . Cu2 . Cu8 . 92.82(18) yes O10 . Cu2 . Cu8 . 48.8(2) yes N4 . Cu2 . Cu8 . 72.8(3) yes Cu1 . Cu2 . Dy2 . 63.19(3) yes Cl1 . Cu2 . Dy2 . 107.08(8) yes O6 . Cu2 . Dy2 . 106.29(18) yes O10 . Cu2 . Dy2 . 43.57(17) yes N4 . Cu2 . Dy2 . 140.1(3) yes Cu1 . Cu2 . Dy1 . 63.36(3) yes Cl1 . Cu2 . Dy1 . 103.37(7) yes O6 . Cu2 . Dy1 . 42.60(17) yes O10 . Cu2 . Dy1 . 106.73(18) yes N4 . Cu2 . Dy1 . 135.7(3) yes O14 . Cu2 . O1 . 121.1(2) yes O14 . Cu2 . Cu8 . 30.25(14) yes O1 . Cu2 . Cu8 . 103.7(2) yes O14 . Cu2 . Dy2 . 99.60(14) yes O1 . Cu2 . Dy2 . 39.28(18) yes Cu8 . Cu2 . Dy2 . 72.29(3) yes O14 . Cu2 . Dy1 . 95.55(14) yes O1 . Cu2 . Dy1 . 39.66(18) yes Cu8 . Cu2 . Dy1 . 96.47(4) yes Dy2 . Cu2 . Dy1 . 67.27(3) yes O8 . Cu3 . O4 . 132.8(3) yes O8 . Cu3 . Cl2 . 101.46(19) yes O4 . Cu3 . Cl2 . 121.2(2) yes O8 . Cu3 . N2 . 95.5(3) yes O4 . Cu3 . N2 . 96.3(3) yes Cl2 . Cu3 . N2 . 99.5(3) yes O8 . Cu3 . O12 . 76.7(2) yes O4 . Cu3 . O12 . 74.5(2) yes Cl2 . Cu3 . O12 . 151.91(16) yes N2 . Cu3 . O12 . 53.5(3) yes O8 . Cu3 . O2 . 81.4(2) yes O4 . Cu3 . O2 . 82.1(2) yes Cl2 . Cu3 . O2 . 86.4(2) yes N2 . Cu3 . O2 . 173.8(3) yes O12 . Cu3 . O2 . 120.4(2) yes O8 . Cu3 . Cu4 . 95.22(17) yes O4 . Cu3 . Cu4 . 95.37(18) yes Cl2 . Cu3 . Cu4 . 52.66(7) yes N2 . Cu3 . Cu4 . 151.7(3) yes O12 . Cu3 . Cu4 . 154.79(15) yes O8 . Cu3 . Cu6 . 47.73(17) yes O4 . Cu3 . Cu6 . 93.9(2) yes Cl2 . Cu3 . Cu6 . 144.85(8) yes N2 . Cu3 . Cu6 . 72.1(3) yes O12 . Cu3 . Cu6 . 30.02(13) yes O8 . Cu3 . Dy2 . 42.30(17) yes O4 . Cu3 . Dy2 . 107.22(18) yes Cl2 . Cu3 . Dy2 . 98.36(7) yes N2 . Cu3 . Dy2 . 136.8(3) yes O12 . Cu3 . Dy2 . 98.35(14) yes O8 . Cu3 . Dy1 . 104.79(19) yes O4 . Cu3 . Dy1 . 43.41(17) yes Cl2 . Cu3 . Dy1 . 111.74(8) yes N2 . Cu3 . Dy1 . 137.8(2) yes O12 . Cu3 . Dy1 . 95.58(14) yes O2 . Cu3 . Cu4 . 34.4(2) yes O2 . Cu3 . Cu6 . 102.0(2) yes Cu4 . Cu3 . Cu6 . 132.51(5) yes O2 . Cu3 . Dy2 . 39.35(18) yes Cu4 . Cu3 . Dy2 . 62.07(3) yes Cu6 . Cu3 . Dy2 . 70.69(3) yes O2 . Cu3 . Dy1 . 39.34(17) yes Cu4 . Cu3 . Dy1 . 63.04(4) yes Cu6 . Cu3 . Dy1 . 94.88(4) yes Dy2 . Cu3 . Dy1 . 66.83(3) yes Cu3 . Cu4 . Cl2 . 49.91(7) yes Cu3 . Cu4 . O9 . 98.29(18) yes Cl2 . Cu4 . O9 . 103.0(2) yes Cu3 . Cu4 . O5 . 93.96(19) yes Cl2 . Cu4 . O5 . 117.7(2) yes O9 . Cu4 . O5 . 134.9(3) yes Cu3 . Cu4 . N3 . 149.6(3) yes Cl2 . Cu4 . N3 . 100.2(3) yes O9 . Cu4 . N3 . 93.8(3) yes O5 . Cu4 . N3 . 97.0(3) yes Cu3 . Cu4 . O13 . 157.25(16) yes Cl2 . Cu4 . O13 . 152.53(16) yes O9 . Cu4 . O13 . 75.7(2) yes O5 . Cu4 . O13 . 76.5(2) yes N3 . Cu4 . O13 . 53.1(3) yes Cu3 . Cu4 . O2 . 34.88(19) yes Cl2 . Cu4 . O2 . 84.1(2) yes O9 . Cu4 . O2 . 84.0(2) yes O5 . Cu4 . O2 . 81.8(3) yes N3 . Cu4 . O2 . 175.5(3) yes Cu3 . Cu4 . Cu7 . 132.55(5) yes Cl2 . Cu4 . Cu7 . 161.83(8) yes O9 . Cu4 . Cu7 . 94.57(19) yes O5 . Cu4 . Cu7 . 48.18(19) yes N3 . Cu4 . Cu7 . 73.5(3) yes Cu3 . Cu4 . Dy2 . 63.88(4) yes Cl2 . Cu4 . Dy2 . 97.85(8) yes O9 . Cu4 . Dy2 . 43.68(18) yes O5 . Cu4 . Dy2 . 108.6(2) yes N3 . Cu4 . Dy2 . 136.7(2) yes Cu3 . Cu4 . Dy1 . 62.90(3) yes Cl2 . Cu4 . Dy1 . 109.08(7) yes O9 . Cu4 . Dy1 . 106.55(19) yes O5 . Cu4 . Dy1 . 43.87(19) yes N3 . Cu4 . Dy1 . 138.9(3) yes O13 . Cu4 . O2 . 122.4(2) yes O13 . Cu4 . Cu7 . 29.91(13) yes O2 . Cu4 . Cu7 . 102.7(2) yes O13 . Cu4 . Dy2 . 99.22(14) yes O2 . Cu4 . Dy2 . 40.62(17) yes Cu7 . Cu4 . Dy2 . 98.14(4) yes O13 . Cu4 . Dy1 . 97.31(14) yes O2 . Cu4 . Dy1 . 38.97(19) yes Cu7 . Cu4 . Dy1 . 69.65(3) yes Dy2 . Cu4 . Dy1 . 67.40(3) yes Cl5 . Cu5 . O11 . 94.3(2) yes Cl5 . Cu5 . N5 . 99.5(2) yes O11 . Cu5 . N5 . 92.7(3) yes Cl5 . Cu5 . N6 . 100.0(2) yes O11 . Cu5 . N6 . 163.0(3) yes N5 . Cu5 . N6 . 94.0(4) yes Cl5 . Cu5 . O12 . 95.1(2) yes O11 . Cu5 . O12 . 75.1(3) yes N5 . Cu5 . O12 . 161.6(3) yes N6 . Cu5 . O12 . 94.4(3) yes Cl5 . Cu5 . Cu6 . 93.36(8) yes O11 . Cu5 . Cu6 . 37.9(2) yes N5 . Cu5 . Cu6 . 129.9(2) yes N6 . Cu5 . Cu6 . 131.1(3) yes O12 . Cu5 . Cu6 . 37.3(2) yes O15 . Cu6 . Cu5 . 87.3(2) yes O15 . Cu6 . O11 . 88.7(3) yes Cu5 . Cu6 . O11 . 38.4(2) yes O15 . Cu6 . O12 . 91.2(3) yes Cu5 . Cu6 . O12 . 37.5(2) yes O11 . Cu6 . O12 . 75.7(3) yes O15 . Cu6 . N7 . 98.5(3) yes Cu5 . Cu6 . N7 . 133.0(3) yes O11 . Cu6 . N7 . 94.9(3) yes O12 . Cu6 . N7 . 166.4(3) yes O15 . Cu6 . N8 . 98.8(3) yes Cu5 . Cu6 . N8 . 130.4(3) yes O11 . Cu6 . N8 . 166.6(3) yes O12 . Cu6 . N8 . 93.0(3) yes N7 . Cu6 . N8 . 94.9(4) yes O15 . Cu6 . O8 . 149.4(3) yes Cu5 . Cu6 . O8 . 101.15(13) yes O11 . Cu6 . O8 . 116.1(2) yes O12 . Cu6 . O8 . 79.0(2) yes N7 . Cu6 . O8 . 96.9(3) yes O15 . Cu6 . Cu3 . 133.5(2) yes Cu5 . Cu6 . Cu3 . 67.87(4) yes O11 . Cu6 . Cu3 . 93.8(2) yes O12 . Cu6 . Cu3 . 45.38(19) yes N7 . Cu6 . Cu3 . 127.4(2) yes O15 . Cu6 . Cu1 . 130.7(2) yes Cu5 . Cu6 . Cu1 . 68.30(4) yes O11 . Cu6 . Cu1 . 45.61(18) yes O12 . Cu6 . Cu1 . 93.3(2) yes N7 . Cu6 . Cu1 . 73.1(3) yes N8 . Cu6 . O8 . 53.5(3) yes N8 . Cu6 . Cu3 . 73.0(3) yes O8 . Cu6 . Cu3 . 34.86(13) yes N8 . Cu6 . Cu1 . 129.9(2) yes O8 . Cu6 . Cu1 . 79.27(14) yes Cu3 . Cu6 . Cu1 . 76.89(4) yes O16 . Cu7 . O14 . 90.9(3) yes O16 . Cu7 . N12 . 98.8(3) yes O14 . Cu7 . N12 . 92.4(3) yes O16 . Cu7 . O13 . 91.7(3) yes O14 . Cu7 . O13 . 76.2(3) yes N12 . Cu7 . O13 . 164.7(3) yes O16 . Cu7 . N11 . 99.0(3) yes O14 . Cu7 . N11 . 166.2(3) yes N12 . Cu7 . N11 . 95.6(4) yes O13 . Cu7 . N11 . 93.8(3) yes O16 . Cu7 . Cu4 . 134.3(2) yes O14 . Cu7 . Cu4 . 92.7(2) yes N12 . Cu7 . Cu4 . 126.5(2) yes O13 . Cu7 . Cu4 . 45.70(19) yes N11 . Cu7 . Cu4 . 73.5(3) yes O16 . Cu7 . Cu8 . 89.50(19) yes O14 . Cu7 . Cu8 . 38.2(2) yes N12 . Cu7 . Cu8 . 130.2(3) yes O13 . Cu7 . Cu8 . 38.1(2) yes N11 . Cu7 . Cu8 . 131.7(3) yes Cu4 . Cu7 . Cu8 . 67.19(4) yes Cl6 . Cu8 . Cu7 . 92.01(9) yes Cl6 . Cu8 . N9 . 99.0(2) yes Cu7 . Cu8 . N9 . 127.7(2) yes Cl6 . Cu8 . O13 . 93.3(2) yes Cu7 . Cu8 . O13 . 37.8(2) yes N9 . Cu8 . O13 . 90.4(3) yes Cl6 . Cu8 . O14 . 93.3(2) yes Cu7 . Cu8 . O14 . 38.2(2) yes N9 . Cu8 . O14 . 162.1(3) yes O13 . Cu8 . O14 . 75.9(3) yes Cl6 . Cu8 . N10 . 100.0(2) yes Cu7 . Cu8 . N10 . 131.8(3) yes N9 . Cu8 . N10 . 96.3(4) yes O13 . Cu8 . N10 . 164.0(3) yes O14 . Cu8 . N10 . 94.3(3) yes Cl6 . Cu8 . Cu2 . 134.71(9) yes Cu7 . Cu8 . Cu2 . 68.31(4) yes N9 . Cu8 . Cu2 . 125.6(2) yes O13 . Cu8 . Cu2 . 93.90(19) yes O14 . Cu8 . Cu2 . 46.0(2) yes N10 . Cu8 . Cu2 . 70.4(2) yes Cu3 . Dy2 . Cu1 . 88.81(3) yes Cu3 . Dy2 . Cu2 . 112.71(3) yes Cu1 . Dy2 . Cu2 . 54.05(3) yes Cu3 . Dy2 . Cu4 . 54.05(3) yes Cu1 . Dy2 . Cu4 . 113.39(3) yes Cu2 . Dy2 . Cu4 . 88.73(4) yes Cu3 . Dy2 . O7 . 98.81(15) yes Cu1 . Dy2 . O7 . 38.39(16) yes Cu2 . Dy2 . O7 . 83.88(17) yes Cu4 . Dy2 . O7 . 146.04(14) yes Cu3 . Dy2 . O10 . 144.05(16) yes Cu1 . Dy2 . O10 . 83.89(16) yes Cu2 . Dy2 . O10 . 37.78(15) yes Cu4 . Dy2 . O10 . 97.16(18) yes O7 . Dy2 . O10 . 97.0(2) yes Cu3 . Dy2 . Cl3 . 125.07(7) yes Cu1 . Dy2 . Cl3 . 124.25(7) yes Cu2 . Dy2 . Cl3 . 122.18(7) yes Cu4 . Dy2 . Cl3 . 122.31(7) yes O7 . Dy2 . Cl3 . 89.09(16) yes Cu3 . Dy2 . O9 . 86.07(15) yes Cu1 . Dy2 . O9 . 145.15(17) yes Cu2 . Dy2 . O9 . 96.76(17) yes Cu4 . Dy2 . O9 . 39.52(14) yes O7 . Dy2 . O9 . 174.4(2) yes Cu3 . Dy2 . O8 . 39.76(16) yes Cu1 . Dy2 . O8 . 96.89(17) yes Cu2 . Dy2 . O8 . 144.90(16) yes Cu4 . Dy2 . O8 . 85.96(17) yes O7 . Dy2 . O8 . 81.5(2) yes Cu3 . Dy2 . O2 . 31.35(15) yes Cu1 . Dy2 . O2 . 86.96(16) yes Cu2 . Dy2 . O2 . 86.72(16) yes Cu4 . Dy2 . O2 . 31.85(15) yes O7 . Dy2 . O2 . 114.4(2) yes Cu3 . Dy2 . O1 . 86.12(15) yes Cu1 . Dy2 . O1 . 31.49(16) yes Cu2 . Dy2 . O1 . 32.09(14) yes Cu4 . Dy2 . O1 . 86.88(16) yes O7 . Dy2 . O1 . 69.6(2) yes O10 . Dy2 . Cl3 . 87.14(16) yes O10 . Dy2 . O9 . 80.4(2) yes Cl3 . Dy2 . O9 . 85.89(16) yes O10 . Dy2 . O8 . 176.2(2) yes Cl3 . Dy2 . O8 . 89.35(17) yes O9 . Dy2 . O8 . 100.9(2) yes O10 . Dy2 . O2 . 112.9(2) yes Cl3 . Dy2 . O2 . 145.52(18) yes O9 . Dy2 . O2 . 71.2(2) yes O8 . Dy2 . O2 . 70.9(2) yes O10 . Dy2 . O1 . 69.6(2) yes Cl3 . Dy2 . O1 . 145.35(17) yes O9 . Dy2 . O1 . 113.7(2) yes O8 . Dy2 . O1 . 112.9(2) yes O2 . Dy2 . O1 . 69.0(2) yes Cu1 . Dy1 . Cu4 . 112.27(3) yes Cu1 . Dy1 . Cu2 . 53.84(3) yes Cu4 . Dy1 . Cu2 . 88.07(3) yes Cu1 . Dy1 . Cu3 . 89.06(3) yes Cu4 . Dy1 . Cu3 . 54.05(3) yes Cu2 . Dy1 . Cu3 . 113.19(3) yes Cu1 . Dy1 . O5 . 146.37(16) yes Cu4 . Dy1 . O5 . 38.50(17) yes Cu2 . Dy1 . O5 . 100.26(16) yes Cu3 . Dy1 . O5 . 82.25(19) yes Cu1 . Dy1 . O4 . 100.17(17) yes Cu4 . Dy1 . O4 . 83.72(17) yes Cu2 . Dy1 . O4 . 146.79(16) yes Cu3 . Dy1 . O4 . 38.65(15) yes O5 . Dy1 . O4 . 93.1(3) yes Cu1 . Dy1 . O3 . 38.68(14) yes Cu4 . Dy1 . O3 . 145.45(16) yes Cu2 . Dy1 . O3 . 83.78(15) yes Cu3 . Dy1 . O3 . 99.02(17) yes O5 . Dy1 . O3 . 174.9(2) yes Cu1 . Dy1 . Cl4 . 123.96(9) yes Cu4 . Dy1 . Cl4 . 123.76(9) yes Cu2 . Dy1 . Cl4 . 123.28(8) yes Cu3 . Dy1 . Cl4 . 123.52(8) yes O5 . Dy1 . Cl4 . 87.13(18) yes Cu1 . Dy1 . O6 . 84.00(17) yes Cu4 . Dy1 . O6 . 98.09(16) yes Cu2 . Dy1 . O6 . 38.69(15) yes Cu3 . Dy1 . O6 . 145.78(15) yes O5 . Dy1 . O6 . 85.2(2) yes Cu1 . Dy1 . O1 . 31.38(15) yes Cu4 . Dy1 . O1 . 85.84(16) yes Cu2 . Dy1 . O1 . 32.06(15) yes Cu3 . Dy1 . O1 . 86.52(17) yes O5 . Dy1 . O1 . 115.3(2) yes Cu1 . Dy1 . O2 . 87.01(16) yes Cu4 . Dy1 . O2 . 31.03(16) yes Cu2 . Dy1 . O2 . 86.86(15) yes Cu3 . Dy1 . O2 . 31.73(14) yes O5 . Dy1 . O2 . 68.7(2) yes O4 . Dy1 . O3 . 85.0(2) yes O4 . Dy1 . Cl4 . 87.37(17) yes O3 . Dy1 . Cl4 . 88.11(17) yes O4 . Dy1 . O6 . 174.5(2) yes O3 . Dy1 . O6 . 96.2(2) yes Cl4 . Dy1 . O6 . 87.30(16) yes O4 . Dy1 . O1 . 115.0(2) yes O3 . Dy1 . O1 . 69.7(2) yes Cl4 . Dy1 . O1 . 145.83(19) yes O6 . Dy1 . O1 . 70.4(2) yes O4 . Dy1 . O2 . 69.8(2) yes O3 . Dy1 . O2 . 114.8(2) yes Cl4 . Dy1 . O2 . 145.04(18) yes O6 . Dy1 . O2 . 114.2(2) yes O1 . Dy1 . O2 . 69.1(2) yes Dy3 . Cu9 . Cu10 2_756 63.00(3) yes Dy3 . Cu9 . O21 . 43.5(2) yes Cu10 2_756 Cu9 . O21 . 96.3(2) yes Dy3 . Cu9 . O19 . 106.32(19) yes Cu10 2_756 Cu9 . O19 . 95.4(2) yes O21 . Cu9 . O19 . 133.0(3) yes Dy3 . Cu9 . N13 . 137.7(2) yes Cu10 2_756 Cu9 . N13 . 151.0(3) yes O21 . Cu9 . N13 . 95.5(3) yes O19 . Cu9 . N13 . 95.7(3) yes Dy3 . Cu9 . O23 . 98.16(14) yes Cu10 2_756 Cu9 . O23 . 155.49(16) yes O21 . Cu9 . O23 . 76.7(3) yes O19 . Cu9 . O23 . 74.1(2) yes N13 . Cu9 . O23 . 53.5(3) yes Dy3 . Cu9 . O17 . 39.23(17) yes Cu10 2_756 Cu9 . O17 . 35.0(2) yes O21 . Cu9 . O17 . 82.3(3) yes O19 . Cu9 . O17 . 81.9(3) yes N13 . Cu9 . O17 . 174.0(4) yes Dy3 . Cu9 . Cu11 . 70.12(3) yes Cu10 2_756 Cu9 . Cu11 . 132.84(5) yes O21 . Cu9 . Cu11 . 48.2(2) yes O19 . Cu9 . Cu11 . 92.72(19) yes N13 . Cu9 . Cu11 . 73.2(3) yes Dy3 . Cu9 . Cl7 . 106.23(10) yes Cu10 2_756 Cu9 . Cl7 . 52.14(9) yes O21 . Cu9 . Cl7 . 112.5(2) yes O19 . Cu9 . Cl7 . 110.6(2) yes N13 . Cu9 . Cl7 . 98.9(3) yes O23 . Cu9 . O17 . 120.5(3) yes O23 . Cu9 . Cu11 . 30.15(14) yes O17 . Cu9 . Cu11 . 101.34(19) yes O23 . Cu9 . Cl7 . 152.20(17) yes O17 . Cu9 . Cl7 . 87.2(2) yes Cu11 . Cu9 . Cl7 . 156.23(11) yes Dy3 2_756 Cu10 . Cu9 2_756 63.06(3) yes Dy3 2_756 Cu10 . Cl7 2_756 105.95(9) yes Cu9 2_756 Cu10 . Cl7 2_756 51.74(9) yes Dy3 2_756 Cu10 . O18 . 43.3(2) yes Cu9 2_756 Cu10 . O18 . 95.7(2) yes Cl7 2_756 Cu10 . O18 . 111.5(2) yes Dy3 2_756 Cu10 . O20 . 105.24(18) yes Cu9 2_756 Cu10 . O20 . 95.3(2) yes Cl7 2_756 Cu10 . O20 . 111.4(2) yes O18 . Cu10 . O20 . 132.7(3) yes Dy3 2_756 Cu10 . N14 . 137.2(3) yes Cu9 2_756 Cu10 . N14 . 150.9(3) yes Cl7 2_756 Cu10 . N14 . 99.1(3) yes O18 . Cu10 . N14 . 95.3(3) yes O20 . Cu10 . N14 . 96.8(3) yes Dy3 2_756 Cu10 . O22 . 95.71(13) yes Cu9 2_756 Cu10 . O22 . 155.50(16) yes Cl7 2_756 Cu10 . O22 . 152.58(18) yes O18 . Cu10 . O22 . 73.4(2) yes O20 . Cu10 . O22 . 77.8(3) yes Dy3 2_756 Cu10 . O17 2_756 39.32(18) yes Cu9 2_756 Cu10 . O17 2_756 35.0(2) yes Cl7 2_756 Cu10 . O17 2_756 86.7(2) yes O18 . Cu10 . O17 2_756 82.1(3) yes O20 . Cu10 . O17 2_756 81.2(3) yes N14 . Cu10 . O22 . 53.6(3) yes N14 . Cu10 . O17 2_756 174.2(4) yes O22 . Cu10 . O17 2_756 120.6(3) yes O22 . Cu12 . N15 . 162.8(4) yes O22 . Cu12 . O23 . 75.1(3) yes N15 . Cu12 . O23 . 92.1(3) yes O22 . Cu12 . N16 . 92.9(3) yes N15 . Cu12 . N16 . 97.1(3) yes O23 . Cu12 . N16 . 163.7(3) yes O22 . Cu12 . Dy3 2_756 90.2(2) yes N15 . Cu12 . Dy3 2_756 78.4(3) yes O23 . Cu12 . Dy3 2_756 91.0(2) yes N16 . Cu12 . Dy3 2_756 77.8(3) yes O22 . Cu12 . Cu11 . 37.3(2) yes N15 . Cu12 . Cu11 . 129.5(3) yes O23 . Cu12 . Cu11 . 37.95(19) yes N16 . Cu12 . Cu11 . 129.7(2) yes Dy3 2_756 Cu12 . Cu11 . 92.51(4) yes O22 . Cu12 . Cl9 . 93.5(2) yes N15 . Cu12 . Cl9 . 98.5(3) yes O23 . Cu12 . Cl9 . 92.4(2) yes N16 . Cu12 . Cl9 . 99.5(3) yes Dy3 2_756 Cu12 . Cl9 . 175.52(10) yes Cu11 . Cu12 . Cl9 . 91.96(10) yes Cu12 . Cu11 . O24 . 89.83(15) yes Cu12 . Cu11 . N17 . 132.4(3) yes O24 . Cu11 . N17 . 98.1(3) yes Cu12 . Cu11 . O23 . 37.5(2) yes O24 . Cu11 . O23 . 92.2(3) yes N17 . Cu11 . O23 . 165.9(3) yes Cu12 . Cu11 . O22 . 37.95(19) yes O24 . Cu11 . O22 . 90.3(3) yes N17 . Cu11 . O22 . 94.8(3) yes O23 . Cu11 . O22 . 75.4(3) yes Cu12 . Cu11 . N18 . 128.6(2) yes O24 . Cu11 . N18 . 98.7(3) yes N17 . Cu11 . N18 . 96.6(4) yes O23 . Cu11 . N18 . 91.3(3) yes O22 . Cu11 . N18 . 164.2(3) yes Cu12 . Cu11 . Cu9 . 66.68(4) yes O24 . Cu11 . Cu9 . 134.04(15) yes N17 . Cu11 . Cu9 . 127.2(3) yes O23 . Cu11 . Cu9 . 45.1(2) yes O22 . Cu11 . Cu9 . 92.9(2) yes N18 . Cu11 . Cu9 . 71.5(2) yes Cu10 2_756 Cl7 . Cu9 . 76.12(11) yes _iucr_refine_instruction_details_constraints ; # # Punched on 28/01/11 at 14:30:06 # #LIST 12 BLOCK SCALE X'S, U'S RIDE C ( 1,X'S) H ( 1,X'S) RIDE C ( 2,X'S) H ( 2,X'S) RIDE C ( 3,X'S) H ( 3,X'S) RIDE C ( 4,X'S) H ( 4,X'S) RIDE C ( 6,X'S) H ( 6,X'S) RIDE C ( 7,X'S) H ( 7,X'S) RIDE C ( 8,X'S) H ( 8,X'S) RIDE C ( 9,X'S) H ( 9,X'S) RIDE C ( 11,X'S) H ( 11,X'S) RIDE C ( 12,X'S) H ( 12,X'S) RIDE C ( 13,X'S) H ( 13,X'S) RIDE C ( 14,X'S) H ( 14,X'S) RIDE C ( 16,X'S) H ( 16,X'S) RIDE C ( 17,X'S) H ( 17,X'S) RIDE C ( 18,X'S) H ( 18,X'S) RIDE C ( 19,X'S) H ( 19,X'S) RIDE C ( 21,X'S) H ( 21,X'S) RIDE C ( 22,X'S) H ( 22,X'S) RIDE C ( 23,X'S) H ( 23,X'S) RIDE C ( 24,X'S) H ( 24,X'S) RIDE C ( 26,X'S) H ( 26,X'S) RIDE C ( 27,X'S) H ( 27,X'S) RIDE C ( 28,X'S) H ( 28,X'S) RIDE C ( 29,X'S) H ( 29,X'S) RIDE C ( 31,X'S) H ( 31,X'S) RIDE C ( 32,X'S) H ( 32,X'S) RIDE C ( 33,X'S) H ( 33,X'S) RIDE C ( 34,X'S) H ( 34,X'S) RIDE C ( 36,X'S) H ( 36,X'S) RIDE C ( 37,X'S) H ( 37,X'S) RIDE C ( 38,X'S) H ( 38,X'S) RIDE C ( 39,X'S) H ( 39,X'S) RIDE C ( 41,X'S) H ( 41,X'S) RIDE C ( 42,X'S) H ( 42,X'S) RIDE C ( 43,X'S) H ( 43,X'S) RIDE C ( 44,X'S) H ( 44,X'S) RIDE C ( 46,X'S) H ( 46,X'S) RIDE C ( 47,X'S) H ( 47,X'S) RIDE C ( 48,X'S) H ( 48,X'S) RIDE C ( 49,X'S) H ( 49,X'S) RIDE C ( 51,X'S) H ( 51,X'S) RIDE C ( 52,X'S) H ( 52,X'S) RIDE C ( 53,X'S) H ( 53,X'S) RIDE C ( 54,X'S) H ( 54,X'S) RIDE C ( 56,X'S) H ( 56,X'S) RIDE C ( 57,X'S) H ( 57,X'S) RIDE C ( 58,X'S) H ( 58,X'S) RIDE C ( 59,X'S) H ( 59,X'S) RIDE C ( 61,X'S) H ( 61,X'S) RIDE C ( 62,X'S) H ( 62,X'S) RIDE C ( 63,X'S) H ( 63,X'S) RIDE C ( 64,X'S) H ( 64,X'S) RIDE C ( 66,X'S) H ( 66,X'S) RIDE C ( 67,X'S) H ( 67,X'S) RIDE C ( 68,X'S) H ( 68,X'S) RIDE C ( 69,X'S) H ( 69,X'S) RIDE C ( 71,X'S) H ( 71,X'S) RIDE C ( 72,X'S) H ( 72,X'S) RIDE C ( 73,X'S) H ( 73,X'S) RIDE C ( 74,X'S) H ( 74,X'S) RIDE C ( 76,X'S) H ( 76,X'S) RIDE C ( 77,X'S) H ( 77,X'S) RIDE C ( 78,X'S) H ( 78,X'S) RIDE C ( 79,X'S) H ( 79,X'S) RIDE C ( 81,X'S) H ( 81,X'S) RIDE C ( 82,X'S) H ( 82,X'S) RIDE C ( 83,X'S) H ( 83,X'S) RIDE C ( 84,X'S) H ( 84,X'S) RIDE C ( 86,X'S) H ( 86,X'S) RIDE C ( 87,X'S) H ( 87,X'S) RIDE C ( 88,X'S) H ( 88,X'S) RIDE C ( 89,X'S) H ( 89,X'S) RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S) RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S) RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S) END ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.001 0.000 0.000 2287 282 ' ' 2 -0.021 0.500 0.500 2279 281 ' ' _platon_squeeze_details ; ; # Attachment 'CuGd-revised.cif' data_CuGd _database_code_depnum_ccdc_archive 'CCDC 803519' #TrackingRef 'CuGd-revised.cif' _audit_creation_date 11-01-27 _audit_creation_method CRYSTALS_ver_14.11 _oxford_structure_analysis_title 1 _chemical_name_systematic ? _chemical_melting_point ? _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_related_literature # Not in version 2.3.1 ############################################################### # Essential references (e.g. to the origin of the material studied, related # structural studies, and to information supporting the reported structure) # should be cited in this section, with appropriate very brief explanatory # text, for example `The synthesis of the complex is described by Jones # (2001). The anhydrous complex has essentially the same coordination # geometry (Smith, 2003).' In addition, all references included in the # supplementary materials, but not elsewhere in the published article, # should be given here. The simple text `For related literature, see:...' # may be used, but further details should be provided in the Comment # section, which forms part of the supplementary material. ############################################################### ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fig. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # Hand-made tables can be put in the cif. The number of columns # is set in the loop header. # The contants of each column can either be a piece of text # without any spaces (eg a number) or other text enclosed in " " # Remove the leading # in the following example #geom_extra_table_head_A #; #Table 2. #Molecular parameters deviating most from MOGUL averages #; # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 #_geom_extra_tableA_col_4 # #Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" #N5-C6-C4 129 124 "7 (\%)" #C3-O10-C2 105 109 "2 (\%)" #C6-O7 1.25 1.22 ".02 (\%A)" # _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif _cell_length_a 16.4096(13) _cell_length_b 19.7554(15) _cell_length_c 45.583(4) _cell_angle_alpha 90 _cell_angle_beta 95.4650(10) _cell_angle_gamma 90 _cell_volume 14710(2) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980 2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 6 # Given Formula = C60 H52 Cl6 Cu8 Gd2 N12 O16 # Dc = 1.51 Fooo = 6516.00 Mu = 32.46 M = 3349.09 # Found Formula = C60 H52 Cl6 Cu8 Gd2 N12 O16 # Dc = 1.51 FOOO = 6516.00 Mu = 32.46 M = 3349.10 _chemical_formula_sum 'C60 H70.6 Cl6 Cu8 Gd2 N12 O25.3' _chemical_formula_moiety 'C60 H52 Cl6 Cu8 Gd2 N12 O16,(H2 O)9.3' _chemical_compound_source ? _chemical_formula_weight 2400.25 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 293 _exptl_crystal_description block _exptl_crystal_colour 'dark green' _exptl_crystal_size_min 0.120 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_max 0.160 _exptl_crystal_density_diffrn 1.622 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 7074 _exptl_absorpt_coefficient_mu 3.311 # Sheldrick geometric approximatio 0.61 0.68 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.61 _exptl_absorpt_correction_T_max 0.68 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 293 _diffrn_reflns_number 131560 _reflns_number_total 29845 _diffrn_reflns_av_R_equivalents 0.138 # Number of reflections without Friedels Law is 30053 # Number of reflections with Friedels Law is 29845 # Theoretical number of reflections is about 37805 _diffrn_reflns_theta_min 2.473 _diffrn_reflns_theta_max 28.642 _diffrn_measured_fraction_theta_max 0.789 _diffrn_reflns_theta_full 25.492 _diffrn_measured_fraction_theta_full 0.970 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 61 _reflns_limit_h_min -21 _reflns_limit_h_max 21 _reflns_limit_k_min 0 _reflns_limit_k_max 25 _reflns_limit_l_min 0 _reflns_limit_l_max 61 _oxford_diffrn_Wilson_B_factor 2.91 _oxford_diffrn_Wilson_scale 1.12 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.42 _refine_diff_density_max 1.79 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 29809 _refine_ls_number_restraints 0 _refine_ls_number_parameters 1405 _oxford_refine_ls_R_factor_ref 0.0852 _refine_ls_wR_factor_ref 0.1441 _refine_ls_goodness_of_fit_ref 1.1727 _refine_ls_shift/su_max 0.0037708 _refine_ls_shift/su_mean 0.0004394 # The values computed from all data _oxford_reflns_number_all 29809 _refine_ls_R_factor_all 0.0852 _refine_ls_wR_factor_all 0.1441 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 15990 _refine_ls_R_factor_gt 0.0465 _refine_ls_wR_factor_gt 0.0854 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 0.143E+04 0.217E+04 0.111E+04 363. 84.2 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. (1999). J. App. Cryst. 32, 115-119. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Cu1 Cu 0.55123(8) -0.06896(7) 0.22468(2) 0.0502 1.0000 Uani . . . . . . Cu2 Cu 0.48310(8) -0.04999(7) 0.28386(2) 0.0508 1.0000 Uani . . . . . . Cu3 Cu 0.51219(8) 0.17218(7) 0.20502(3) 0.0525 1.0000 Uani . . . . . . Cu4 Cu 0.44749(8) 0.18912(8) 0.26508(3) 0.0553 1.0000 Uani . . . . . . Cu5 Cu 0.49312(8) 0.02051(7) 0.14709(2) 0.0521 1.0000 Uani . . . . . . Cu6 Cu 0.67015(8) 0.05024(7) 0.17796(3) 0.0524 1.0000 Uani . . . . . . Cu7 Cu 0.31202(8) 0.07408(8) 0.30773(3) 0.0539 1.0000 Uani . . . . . . Cu8 Cu 0.48650(8) 0.09571(7) 0.34115(2) 0.0524 1.0000 Uani . . . . . . Cu9 Cu 0.86058(8) -0.00839(8) 0.53046(2) 0.0546 1.0000 Uani . . . . . . Cu10 Cu 1.01117(9) 0.12403(7) 0.46726(2) 0.0542 1.0000 Uani . . . . . . Cu11 Cu 0.78175(9) 0.12489(8) 0.47056(3) 0.0584 1.0000 Uani . . . . . . Cu12 Cu 0.87827(9) 0.19356(8) 0.52699(3) 0.0589 1.0000 Uani . . . . . . Gd1 Gd 0.39278(3) 0.04321(3) 0.226245(9) 0.0408 1.0000 Uani . . . . . . Gd2 Gd 0.60345(3) 0.07802(3) 0.263074(9) 0.0416 1.0000 Uani . . . . . . Gd3 Gd 0.94221(3) -0.04215(3) 0.467493(9) 0.0459 1.0000 Uani . . . . . . Cl1 Cl 0.52417(18) -0.15793(15) 0.26068(6) 0.0581 1.0000 Uani . . . . . . Cl2 Cl 0.49270(17) 0.27908(15) 0.23089(6) 0.0592 1.0000 Uani . . . . . . Cl3 Cl 0.75083(17) 0.10281(17) 0.29112(6) 0.0647 1.0000 Uani . . . . . . Cl4 Cl 0.2441(2) 0.0186(2) 0.20105(8) 0.0838 1.0000 Uani . . . . . . Cl5 Cl 0.5416(2) 0.00315(17) 0.09590(6) 0.0692 1.0000 Uani . . . . . . Cl6 Cl 0.4284(2) 0.1103(2) 0.39212(6) 0.0797 1.0000 Uani . . . . . . Cl7 Cl 0.8628(2) -0.1197(2) 0.55785(8) 0.0899 1.0000 Uani . . . . . . Cl8 Cl 0.85831(19) -0.10316(17) 0.42222(6) 0.0689 1.0000 Uani . . . . . . Cl9 Cl 0.7711(3) 0.2932(3) 0.52734(8) 0.1087 1.0000 Uani . . . . . . C1 C 0.6099(7) -0.1955(6) 0.1973(2) 0.0571 1.0000 Uani . . . . . . C2 C 0.6345(8) -0.2347(7) 0.1745(3) 0.0686 1.0000 Uani . . . . . . C3 C 0.6419(8) -0.2012(6) 0.1482(3) 0.0658 1.0000 Uani . . . . . . C4 C 0.6272(7) -0.1307(7) 0.1458(2) 0.0656 1.0000 Uani . . . . . . C5 C 0.6051(6) -0.0942(6) 0.1697(2) 0.0526 1.0000 Uani . . . . . . C6 C 0.5413(7) 0.2755(7) 0.1597(3) 0.0645 1.0000 Uani . . . . . . C7 C 0.5623(8) 0.2985(6) 0.1328(3) 0.0660 1.0000 Uani . . . . . . C8 C 0.5843(8) 0.2509(8) 0.1136(3) 0.0769 1.0000 Uani . . . . . . C9 C 0.5868(8) 0.1792(7) 0.1215(2) 0.0654 1.0000 Uani . . . . . . C10 C 0.5666(6) 0.1607(6) 0.1488(2) 0.0543 1.0000 Uani . . . . . . C11 C 0.3994(8) 0.3178(7) 0.2933(3) 0.0664 1.0000 Uani . . . . . . C12 C 0.3740(8) 0.3582(8) 0.3157(3) 0.0743 1.0000 Uani . . . . . . C13 C 0.3543(9) 0.3228(8) 0.3410(3) 0.0838 1.0000 Uani . . . . . . C14 C 0.3607(8) 0.2533(8) 0.3427(2) 0.0679 1.0000 Uani . . . . . . C15 C 0.3850(6) 0.2155(6) 0.3190(2) 0.0555 1.0000 Uani . . . . . . C16 C 0.4519(8) -0.1566(6) 0.3271(2) 0.0607 1.0000 Uani . . . . . . C17 C 0.4161(9) -0.1829(7) 0.3508(3) 0.0779 1.0000 Uani . . . . . . C18 C 0.3737(10) -0.1386(8) 0.3667(3) 0.0875 1.0000 Uani . . . . . . C19 C 0.3687(9) -0.0696(7) 0.3597(3) 0.0745 1.0000 Uani . . . . . . C20 C 0.4072(7) -0.0451(7) 0.3358(2) 0.0614 1.0000 Uani . . . . . . C21 C 0.3920(7) -0.1015(7) 0.1236(2) 0.0638 1.0000 Uani . . . . . . C22 C 0.3528(8) -0.1612(7) 0.1267(3) 0.0741 1.0000 Uani . . . . . . C23 C 0.3449(8) -0.1887(7) 0.1546(3) 0.0710 1.0000 Uani . . . . . . C24 C 0.3727(7) -0.1500(6) 0.1790(2) 0.0592 1.0000 Uani . . . . . . C25 C 0.4123(6) -0.0869(6) 0.17557(19) 0.0477 1.0000 Uani . . . . . . C26 C 0.3592(8) 0.0876(7) 0.1089(2) 0.0705 1.0000 Uani . . . . . . C27 C 0.2888(8) 0.1216(7) 0.1026(3) 0.0730 1.0000 Uani . . . . . . C28 C 0.2566(8) 0.1585(7) 0.1257(3) 0.0747 1.0000 Uani . . . . . . C29 C 0.2967(7) 0.1560(7) 0.1536(3) 0.0676 1.0000 Uani . . . . . . C30 C 0.3698(7) 0.1183(6) 0.1587(2) 0.0547 1.0000 Uani . . . . . . C31 C 0.8257(7) -0.0246(7) 0.1935(3) 0.0681 1.0000 Uani . . . . . . C32 C 0.8804(7) -0.0625(7) 0.2105(3) 0.0681 1.0000 Uani . . . . . . C33 C 0.8658(8) -0.0848(8) 0.2380(3) 0.0749 1.0000 Uani . . . . . . C34 C 0.7900(7) -0.0670(7) 0.2472(3) 0.0673 1.0000 Uani . . . . . . C35 C 0.7334(6) -0.0270(6) 0.2289(2) 0.0519 1.0000 Uani . . . . . . C36 C 0.7862(8) 0.1695(7) 0.1742(3) 0.0702 1.0000 Uani . . . . . . C37 C 0.8213(9) 0.2316(8) 0.1832(3) 0.0842 1.0000 Uani . . . . . . C38 C 0.7932(8) 0.2652(7) 0.2067(3) 0.0751 1.0000 Uani . . . . . . C39 C 0.7316(7) 0.2374(6) 0.2214(3) 0.0596 1.0000 Uani . . . . . . C40 C 0.6980(6) 0.1727(6) 0.2117(2) 0.0524 1.0000 Uani . . . . . . C41 C 0.5729(7) 0.2218(7) 0.3667(2) 0.0641 1.0000 Uani . . . . . . C42 C 0.6164(8) 0.2800(6) 0.3676(2) 0.0643 1.0000 Uani . . . . . . C43 C 0.6464(8) 0.3009(6) 0.3409(2) 0.0643 1.0000 Uani . . . . . . C44 C 0.6291(7) 0.2613(6) 0.3157(2) 0.0585 1.0000 Uani . . . . . . C45 C 0.5805(6) 0.2013(6) 0.3168(2) 0.0487 1.0000 Uani . . . . . . C46 C 0.6054(7) 0.0155(7) 0.3819(2) 0.0635 1.0000 Uani . . . . . . C47 C 0.6688(8) -0.0265(7) 0.3888(2) 0.0724 1.0000 Uani . . . . . . C48 C 0.7072(9) -0.0585(8) 0.3671(2) 0.0803 1.0000 Uani . . . . . . C49 C 0.6783(7) -0.0460(7) 0.3373(2) 0.0660 1.0000 Uani . . . . . . C50 C 0.6101(7) -0.0012(6) 0.3315(2) 0.0504 1.0000 Uani . . . . . . C51 C 0.1650(7) 0.1576(7) 0.2902(3) 0.0649 1.0000 Uani . . . . . . C52 C 0.1114(7) 0.1973(7) 0.2721(3) 0.0642 1.0000 Uani . . . . . . C53 C 0.1342(8) 0.2150(7) 0.2447(3) 0.0701 1.0000 Uani . . . . . . C54 C 0.2103(8) 0.1943(8) 0.2370(3) 0.0764 1.0000 Uani . . . . . . C55 C 0.2629(7) 0.1541(6) 0.2571(2) 0.0574 1.0000 Uani . . . . . . C56 C 0.1855(7) -0.0332(7) 0.3024(2) 0.0686 1.0000 Uani . . . . . . C57 C 0.1536(8) -0.0984(8) 0.2951(3) 0.0790 1.0000 Uani . . . . . . C58 C 0.1958(8) -0.1418(7) 0.2776(2) 0.0672 1.0000 Uani . . . . . . C59 C 0.2660(7) -0.1169(7) 0.2670(2) 0.0612 1.0000 Uani . . . . . . C60 C 0.2944(6) -0.0504(6) 0.2748(2) 0.0547 1.0000 Uani . . . . . . C61 C 0.7074(7) -0.0004(7) 0.5593(2) 0.0646 1.0000 Uani . . . . . . C62 C 0.6376(8) 0.0292(8) 0.5665(2) 0.0692 1.0000 Uani . . . . . . C63 C 0.6186(8) 0.0963(9) 0.5562(2) 0.0766 1.0000 Uani . . . . . . C64 C 0.6706(7) 0.1306(8) 0.5385(3) 0.0717 1.0000 Uani . . . . . . C65 C 0.7408(8) 0.0948(7) 0.5315(2) 0.0624 1.0000 Uani . . . . . . C66 C 1.0059(9) 0.2581(7) 0.4351(3) 0.0706 1.0000 Uani . . . . . . C67 C 0.9761(10) 0.3212(8) 0.4278(3) 0.0888 1.0000 Uani . . . . . . C68 C 0.9069(10) 0.3460(8) 0.4403(3) 0.0917 1.0000 Uani . . . . . . C69 C 0.8715(8) 0.3025(7) 0.4593(3) 0.0734 1.0000 Uani . . . . . . C70 C 0.9025(8) 0.2365(6) 0.4654(2) 0.0600 1.0000 Uani . . . . . . C71 C 0.8538(8) 0.2017(7) 0.5909(2) 0.0694 1.0000 Uani . . . . . . C72 C 0.8459(9) 0.1745(8) 0.6185(2) 0.0761 1.0000 Uani . . . . . . C73 C 0.8691(9) 0.1076(8) 0.6240(3) 0.0801 1.0000 Uani . . . . . . C74 C 0.9031(7) 0.0705(7) 0.6029(2) 0.0645 1.0000 Uani . . . . . . C75 C 0.9100(7) 0.1003(6) 0.5754(2) 0.0555 1.0000 Uani . . . . . . C76 C 0.9871(10) 0.3168(7) 0.5410(2) 0.0725 1.0000 Uani . . . . . . C77 C 1.0589(9) 0.3520(8) 0.5424(3) 0.0753 1.0000 Uani . . . . . . C78 C 1.1254(10) 0.3208(8) 0.5341(3) 0.0854 1.0000 Uani . . . . . . C79 C 1.1215(8) 0.2547(7) 0.5241(3) 0.0741 1.0000 Uani . . . . . . C80 C 1.0465(7) 0.2182(6) 0.5220(2) 0.0548 1.0000 Uani . . . . . . C81 C 0.7490(7) 0.1501(6) 0.4056(2) 0.0603 1.0000 Uani . . . . . . C82 C 0.7605(7) 0.1408(6) 0.3762(2) 0.0591 1.0000 Uani . . . . . . C83 C 0.8269(7) 0.1041(6) 0.3697(2) 0.0586 1.0000 Uani . . . . . . C84 C 0.8816(7) 0.0768(6) 0.3925(2) 0.0554 1.0000 Uani . . . . . . C85 C 0.8662(7) 0.0887(6) 0.4221(2) 0.0556 1.0000 Uani . . . . . . C86 C 0.6240(8) 0.0503(9) 0.4617(3) 0.0813 1.0000 Uani . . . . . . C87 C 0.5734(9) -0.0039(11) 0.4632(3) 0.1030 1.0000 Uani . . . . . . C88 C 0.6029(9) -0.0687(10) 0.4724(4) 0.1045 1.0000 Uani . . . . . . C89 C 0.6875(9) -0.0742(8) 0.4784(3) 0.0862 1.0000 Uani . . . . . . C90 C 0.7358(7) -0.0171(7) 0.4769(2) 0.0593 1.0000 Uani . . . . . . O1 O 0.5088(4) -0.0042(4) 0.24967(12) 0.0444 1.0000 Uani . . . . . . O2 O 0.4871(4) 0.1266(4) 0.23926(12) 0.0438 1.0000 Uani . . . . . . O3 O 0.4380(4) -0.0473(4) 0.19818(13) 0.0515 1.0000 Uani . . . . . . O4 O 0.4110(4) 0.1131(4) 0.18536(14) 0.0531 1.0000 Uani . . . . . . O5 O 0.3368(4) 0.1356(4) 0.25166(15) 0.0576 1.0000 Uani . . . . . . O6 O 0.3617(4) -0.0254(4) 0.26505(13) 0.0495 1.0000 Uani . . . . . . O7 O 0.6600(4) -0.0117(4) 0.23643(14) 0.0503 1.0000 Uani . . . . . . O8 O 0.6367(4) 0.1436(4) 0.22358(14) 0.0503 1.0000 Uani . . . . . . O9 O 0.5581(4) 0.1649(4) 0.29295(14) 0.0518 1.0000 Uani . . . . . . O10 O 0.5788(4) 0.0108(4) 0.30400(13) 0.0528 1.0000 Uani . . . . . . O11 O 0.5908(4) -0.0266(4) 0.16894(14) 0.0519 1.0000 Uani . . . . . . O12 O 0.5705(4) 0.0966(4) 0.15920(14) 0.0516 1.0000 Uani . . . . . . O13 O 0.3938(4) 0.1470(4) 0.31919(14) 0.0510 1.0000 Uani . . . . . . O14 O 0.4068(4) 0.0218(4) 0.32752(14) 0.0522 1.0000 Uani . . . . . . O15 O 0.7166(5) 0.0320(5) 0.13163(17) 0.0779 1.0000 Uani . . . . . . O16 O 0.2571(5) 0.0851(5) 0.35244(17) 0.0830 1.0000 Uani . . . . . . O17 O 0.9583(4) -0.0363(4) 0.51741(13) 0.0499 1.0000 Uani . . . . . . O18 O 1.0375(5) 0.1535(4) 0.51235(14) 0.0594 1.0000 Uani . . . . . . O19 O 0.9369(5) 0.0642(4) 0.55366(13) 0.0580 1.0000 Uani . . . . . . O20 O 0.9160(5) 0.0645(4) 0.44425(13) 0.0575 1.0000 Uani . . . . . . O21 O 0.8168(5) -0.0202(4) 0.48537(14) 0.0607 1.0000 Uani . . . . . . O22 O 0.8707(5) 0.1909(4) 0.48285(14) 0.0606 1.0000 Uani . . . . . . O23 O 0.7931(4) 0.1237(4) 0.51480(15) 0.0588 1.0000 Uani . . . . . . O24 O 0.6806(5) 0.2211(4) 0.46814(14) 0.0585 1.0000 Uani . . . . . . N1 N 0.5947(5) -0.1281(5) 0.19515(18) 0.0518 1.0000 Uani . . . . . . N2 N 0.5431(5) 0.2100(5) 0.16843(18) 0.0538 1.0000 Uani . . . . . . N3 N 0.4062(5) 0.2481(6) 0.2940(2) 0.0611 1.0000 Uani . . . . . . N4 N 0.4486(6) -0.0903(5) 0.31939(18) 0.0588 1.0000 Uani . . . . . . N5 N 0.4235(5) -0.0635(5) 0.14858(16) 0.0520 1.0000 Uani . . . . . . N6 N 0.3993(6) 0.0836(5) 0.13645(18) 0.0571 1.0000 Uani . . . . . . N7 N 0.7510(5) -0.0073(5) 0.20227(19) 0.0554 1.0000 Uani . . . . . . N8 N 0.7256(6) 0.1384(5) 0.18821(18) 0.0588 1.0000 Uani . . . . . . N9 N 0.5555(5) 0.1808(5) 0.34223(16) 0.0505 1.0000 Uani . . . . . . N10 N 0.5770(6) 0.0300(5) 0.35286(17) 0.0574 1.0000 Uani . . . . . . N11 N 0.2383(5) 0.1374(5) 0.28342(18) 0.0581 1.0000 Uani . . . . . . N12 N 0.2558(5) -0.0120(5) 0.29334(18) 0.0575 1.0000 Uani . . . . . . N13 N 0.7590(6) 0.0302(6) 0.54192(17) 0.0606 1.0000 Uani . . . . . . N14 N 0.9703(6) 0.2149(5) 0.45362(19) 0.0631 1.0000 Uani . . . . . . N15 N 0.8837(6) 0.1652(5) 0.56929(19) 0.0592 1.0000 Uani . . . . . . N16 N 0.9793(6) 0.2497(6) 0.53076(16) 0.0626 1.0000 Uani . . . . . . N17 N 0.8006(5) 0.1242(5) 0.42799(17) 0.0589 1.0000 Uani . . . . . . N18 N 0.7063(5) 0.0465(6) 0.46829(17) 0.0634 1.0000 Uani . . . . . . H1 H 0.6030 -0.2170 0.2151 0.0769 1.0000 Uiso R . . . . . H2 H 0.6450 -0.2818 0.1772 0.0910 1.0000 Uiso R . . . . . H3 H 0.6544 -0.2275 0.1321 0.0950 1.0000 Uiso R . . . . . H4 H 0.6367 -0.1079 0.1284 0.0821 1.0000 Uiso R . . . . . H6 H 0.5239 0.3088 0.1723 0.0849 1.0000 Uiso R . . . . . H7 H 0.5623 0.3454 0.1277 0.0880 1.0000 Uiso R . . . . . H8 H 0.5982 0.2634 0.0951 0.1010 1.0000 Uiso R . . . . . H9 H 0.6028 0.1449 0.1090 0.0930 1.0000 Uiso R . . . . . H11 H 0.4146 0.3403 0.2766 0.0850 1.0000 Uiso R . . . . . H13 H 0.3358 0.3483 0.3562 0.0971 1.0000 Uiso R . . . . . H12 H 0.3675 0.4060 0.3135 0.1060 1.0000 Uiso R . . . . . H14 H 0.3474 0.2301 0.3595 0.0949 1.0000 Uiso R . . . . . H16 H 0.4798 -0.1877 0.3163 0.0920 1.0000 Uiso R . . . . . H17 H 0.4205 -0.2294 0.3565 0.1079 1.0000 Uiso R . . . . . H18 H 0.3424 -0.1542 0.3811 0.1130 1.0000 Uiso R . . . . . H19 H 0.3419 -0.0374 0.3704 0.0929 1.0000 Uiso R . . . . . H21 H 0.4000 -0.0851 0.1049 0.0768 1.0000 Uiso R . . . . . H22 H 0.3359 -0.1872 0.1098 0.0860 1.0000 Uiso R . . . . . H23 H 0.3222 -0.2324 0.1567 0.0820 1.0000 Uiso R . . . . . H24 H 0.3615 -0.1649 0.1976 0.0699 1.0000 Uiso R . . . . . H26 H 0.3819 0.0639 0.0940 0.0860 1.0000 Uiso R . . . . . H27 H 0.2642 0.1249 0.0832 0.0941 1.0000 Uiso R . . . . . H28 H 0.2081 0.1832 0.1215 0.0920 1.0000 Uiso R . . . . . H29 H 0.2750 0.1799 0.1686 0.0829 1.0000 Uiso R . . . . . H31 H 0.8390 -0.0105 0.1751 0.1049 1.0000 Uiso R . . . . . H32 H 0.9310 -0.0726 0.2047 0.1219 1.0000 Uiso R . . . . . H33 H 0.9024 -0.1109 0.2505 0.1219 1.0000 Uiso R . . . . . H34 H 0.7761 -0.0810 0.2656 0.1019 1.0000 Uiso R . . . . . H36 H 0.8054 0.1452 0.1587 0.1180 1.0000 Uiso R . . . . . H37 H 0.8644 0.2496 0.1741 0.1460 1.0000 Uiso R . . . . . H38 H 0.8148 0.3083 0.2127 0.1060 1.0000 Uiso R . . . . . H39 H 0.7109 0.2611 0.2367 0.0829 1.0000 Uiso R . . . . . H41 H 0.5528 0.2088 0.3843 0.0790 1.0000 Uiso R . . . . . H42 H 0.6266 0.3076 0.3845 0.0949 1.0000 Uiso R . . . . . H43 H 0.6777 0.3408 0.3403 0.0859 1.0000 Uiso R . . . . . H44 H 0.6483 0.2743 0.2980 0.0790 1.0000 Uiso R . . . . . H46 H 0.5818 0.0388 0.3967 0.0949 1.0000 Uiso R . . . . . H47 H 0.6861 -0.0353 0.4086 0.1080 1.0000 Uiso R . . . . . H48 H 0.7489 -0.0903 0.3720 0.1069 1.0000 Uiso R . . . . . H49 H 0.7009 -0.0701 0.3226 0.0900 1.0000 Uiso R . . . . . H51 H 0.1479 0.1472 0.3085 0.0920 1.0000 Uiso R . . . . . H52 H 0.0597 0.2093 0.2764 0.0969 1.0000 Uiso R . . . . . H53 H 0.1008 0.2416 0.2312 0.1040 1.0000 Uiso R . . . . . H54 H 0.2272 0.2053 0.2187 0.0820 1.0000 Uiso R . . . . . H56 H 0.1584 -0.0053 0.3147 0.0950 1.0000 Uiso R . . . . . H57 H 0.1054 -0.1136 0.3015 0.0940 1.0000 Uiso R . . . . . H58 H 0.1772 -0.1865 0.2728 0.0910 1.0000 Uiso R . . . . . H59 H 0.2931 -0.1443 0.2544 0.0799 1.0000 Uiso R . . . . . H61 H 0.7214 -0.0447 0.5664 0.0749 1.0000 Uiso R . . . . . H62 H 0.6026 0.0042 0.5771 0.0900 1.0000 Uiso R . . . . . H63 H 0.5722 0.1175 0.5617 0.0829 1.0000 Uiso R . . . . . H64 H 0.6586 0.1759 0.5322 0.0780 1.0000 Uiso R . . . . . H66 H 1.0514 0.2438 0.4264 0.0949 1.0000 Uiso R . . . . . H67 H 0.9996 0.3513 0.4152 0.1010 1.0000 Uiso R . . . . . H68 H 0.8833 0.3893 0.4358 0.1110 1.0000 Uiso R . . . . . H69 H 0.8256 0.3165 0.4680 0.0899 1.0000 Uiso R . . . . . H71 H 0.8340 0.2464 0.5870 0.0900 1.0000 Uiso R . . . . . H72 H 0.8265 0.2013 0.6332 0.0899 1.0000 Uiso R . . . . . H73 H 0.8680 0.0883 0.6428 0.1000 1.0000 Uiso R . . . . . H74 H 0.9235 0.0258 0.6065 0.0829 1.0000 Uiso R . . . . . H76 H 0.9402 0.3364 0.5469 0.0929 1.0000 Uiso R . . . . . H77 H 1.0604 0.3974 0.5494 0.1020 1.0000 Uiso R . . . . . H78 H 1.1734 0.3462 0.5350 0.0961 1.0000 Uiso R . . . . . H79 H 1.1680 0.2345 0.5180 0.0830 1.0000 Uiso R . . . . . H81 H 0.7032 0.1744 0.4102 0.0830 1.0000 Uiso R . . . . . H82 H 0.7239 0.1597 0.3611 0.0889 1.0000 Uiso R . . . . . H83 H 0.8366 0.0977 0.3501 0.0938 1.0000 Uiso R . . . . . H84 H 0.9300 0.0556 0.3885 0.0840 1.0000 Uiso R . . . . . H86 H 0.6013 0.0930 0.4558 0.0880 1.0000 Uiso R . . . . . H87 H 0.5171 0.0019 0.4597 0.1070 1.0000 Uiso R . . . . . H88 H 0.5701 -0.1076 0.4738 0.1110 1.0000 Uiso R . . . . . H89 H 0.7106 -0.1167 0.4842 0.0949 1.0000 Uiso R . . . . . H151 H 0.6826 0.0064 0.1225 0.1320 1.0000 Uiso R . . . . . H152 H 0.7593 0.0180 0.1258 0.1319 1.0000 Uiso R . . . . . H161 H 0.2945 0.1003 0.3643 0.1300 1.0000 Uiso R . . . . . H162 H 0.2150 0.0914 0.3605 0.1299 1.0000 Uiso R . . . . . H241 H 0.6321 0.2313 0.4649 0.1260 1.0000 Uiso R . . . . . H242 H 0.7006 0.2512 0.4796 0.1260 1.0000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0483(7) 0.0652(9) 0.0354(6) -0.0017(6) -0.0038(5) 0.0002(6) Cu2 0.0520(7) 0.0672(9) 0.0316(5) 0.0044(6) -0.0044(5) -0.0052(6) Cu3 0.0535(7) 0.0686(9) 0.0337(6) 0.0049(6) -0.0048(5) -0.0039(7) Cu4 0.0542(8) 0.0700(9) 0.0397(6) -0.0019(6) -0.0060(6) 0.0011(7) Cu5 0.0610(8) 0.0625(9) 0.0313(6) -0.0009(5) -0.0037(5) -0.0035(7) Cu6 0.0527(7) 0.0644(9) 0.0399(6) -0.0015(6) 0.0024(5) -0.0046(7) Cu7 0.0497(7) 0.0728(9) 0.0388(6) -0.0035(6) 0.0017(5) -0.0038(7) Cu8 0.0567(8) 0.0655(9) 0.0332(6) -0.0007(6) -0.0042(5) -0.0029(7) Cu9 0.0562(8) 0.0742(9) 0.0317(6) 0.0005(6) -0.0053(5) 0.0032(7) Cu10 0.0656(8) 0.0646(9) 0.0304(6) 0.0031(6) -0.0067(5) 0.0034(7) Cu11 0.0592(8) 0.0835(10) 0.0306(6) 0.0049(6) -0.0065(5) 0.0077(7) Cu12 0.0727(9) 0.0708(9) 0.0317(6) 0.0013(6) -0.0024(6) 0.0079(7) Gd1 0.0389(2) 0.0557(3) 0.02618(19) 0.0007(2) -0.00501(17) -0.0015(2) Gd2 0.0394(2) 0.0558(3) 0.0275(2) 0.0019(2) -0.00731(17) -0.0014(2) Gd3 0.0519(3) 0.0603(3) 0.02306(19) -0.0005(2) -0.00912(18) 0.0027(3) Cl1 0.0626(16) 0.0632(17) 0.0483(14) 0.0034(12) 0.0044(12) -0.0004(14) Cl2 0.0603(16) 0.0651(18) 0.0512(14) 0.0012(13) 0.0002(12) 0.0033(14) Cl3 0.0495(15) 0.092(2) 0.0487(14) 0.0005(14) -0.0141(12) -0.0036(15) Cl4 0.068(2) 0.096(3) 0.082(2) 0.0054(19) -0.0153(17) -0.0089(19) Cl5 0.093(2) 0.073(2) 0.0413(13) -0.0045(13) 0.0064(14) -0.0063(17) Cl6 0.097(2) 0.100(3) 0.0422(14) -0.0010(15) 0.0046(15) -0.007(2) Cl7 0.092(3) 0.093(3) 0.089(2) 0.031(2) 0.033(2) 0.018(2) Cl8 0.0761(19) 0.083(2) 0.0426(13) -0.0151(13) -0.0223(13) 0.0124(16) Cl9 0.131(4) 0.126(4) 0.067(2) -0.001(2) 0.000(2) 0.027(3) C1 0.056(7) 0.059(7) 0.055(6) -0.003(5) 0.002(5) 0.007(6) C2 0.085(9) 0.054(7) 0.068(8) -0.001(6) 0.009(7) 0.003(7) C3 0.080(8) 0.062(8) 0.057(7) -0.011(6) 0.014(6) 0.010(7) C4 0.071(8) 0.084(9) 0.043(6) 0.002(6) 0.009(5) 0.009(7) C5 0.045(6) 0.076(8) 0.035(5) 0.003(5) -0.001(4) -0.001(5) C6 0.071(8) 0.068(8) 0.053(6) 0.003(6) -0.005(6) 0.008(6) C7 0.093(9) 0.051(7) 0.054(6) 0.011(5) 0.010(6) 0.005(6) C8 0.084(9) 0.093(11) 0.051(7) 0.015(7) -0.007(6) -0.017(8) C9 0.087(9) 0.073(8) 0.036(5) 0.003(5) 0.007(5) -0.004(7) C10 0.048(6) 0.072(8) 0.040(5) -0.002(5) -0.008(4) -0.005(5) C11 0.075(8) 0.068(8) 0.052(6) 0.003(6) -0.013(6) 0.011(7) C12 0.088(9) 0.081(9) 0.053(7) -0.007(6) 0.002(6) 0.008(8) C13 0.104(11) 0.096(12) 0.053(7) -0.014(7) 0.013(7) 0.016(9) C14 0.069(8) 0.088(10) 0.046(6) -0.005(6) 0.002(5) 0.006(7) C15 0.043(6) 0.073(8) 0.048(6) -0.006(5) -0.006(5) 0.008(5) C16 0.079(8) 0.061(7) 0.041(5) 0.000(5) 0.002(5) -0.003(6) C17 0.112(11) 0.067(9) 0.054(7) 0.001(6) 0.004(7) -0.010(8) C18 0.121(13) 0.088(11) 0.055(7) 0.002(7) 0.016(8) -0.017(9) C19 0.099(10) 0.075(9) 0.052(7) 0.006(6) 0.019(6) -0.005(8) C20 0.056(7) 0.085(9) 0.042(5) 0.005(6) -0.005(5) -0.005(6) C21 0.073(8) 0.081(9) 0.035(5) 0.000(5) -0.007(5) -0.003(7) C22 0.077(9) 0.081(9) 0.064(8) -0.019(7) 0.006(6) -0.022(7) C23 0.086(9) 0.073(9) 0.053(7) -0.012(6) 0.007(6) -0.019(7) C24 0.056(7) 0.071(8) 0.049(6) 0.002(5) -0.001(5) -0.014(6) C25 0.046(5) 0.063(7) 0.033(4) -0.001(4) -0.002(4) 0.008(5) C26 0.076(8) 0.093(10) 0.039(5) -0.006(6) -0.011(5) 0.000(7) C27 0.082(9) 0.082(9) 0.049(6) -0.002(6) -0.024(6) -0.002(7) C28 0.079(9) 0.087(10) 0.053(7) 0.012(7) -0.021(6) 0.001(7) C29 0.058(7) 0.090(9) 0.052(6) 0.003(6) -0.009(5) 0.016(7) C30 0.066(7) 0.060(7) 0.037(5) 0.004(5) -0.001(5) -0.011(6) C31 0.051(7) 0.091(10) 0.061(7) -0.018(7) -0.001(5) 0.000(6) C32 0.052(7) 0.079(9) 0.074(8) -0.013(7) 0.007(6) 0.013(6) C33 0.064(8) 0.094(10) 0.063(7) -0.006(7) -0.014(6) 0.021(7) C34 0.058(7) 0.070(8) 0.071(8) 0.003(6) -0.009(6) -0.003(6) C35 0.044(6) 0.060(7) 0.050(6) -0.007(5) -0.004(5) -0.001(5) C36 0.076(8) 0.084(9) 0.054(7) -0.012(6) 0.019(6) -0.018(7) C37 0.075(9) 0.093(11) 0.088(10) 0.005(8) 0.025(8) -0.020(8) C38 0.062(8) 0.079(9) 0.083(9) -0.010(7) 0.000(7) -0.021(7) C39 0.056(7) 0.059(7) 0.062(7) -0.005(6) -0.004(5) -0.008(6) C40 0.048(6) 0.065(7) 0.044(5) 0.006(5) 0.004(5) 0.000(5) C41 0.064(7) 0.100(10) 0.026(4) -0.006(5) -0.006(5) -0.004(7) C42 0.075(8) 0.063(8) 0.051(6) -0.004(5) -0.016(6) -0.011(6) C43 0.070(8) 0.064(8) 0.055(6) 0.003(6) -0.015(6) -0.007(6) C44 0.068(7) 0.060(7) 0.046(6) 0.007(5) -0.005(5) 0.003(6) C45 0.032(5) 0.078(8) 0.034(5) -0.001(5) -0.006(4) 0.005(5) C46 0.067(7) 0.088(9) 0.031(5) 0.007(5) -0.020(5) 0.002(7) C47 0.082(9) 0.098(10) 0.032(5) 0.006(6) -0.020(5) -0.005(8) C48 0.089(9) 0.100(11) 0.046(6) 0.001(7) -0.020(6) 0.023(8) C49 0.069(7) 0.084(9) 0.041(5) 0.008(6) -0.017(5) 0.004(7) C50 0.060(6) 0.054(6) 0.035(5) 0.002(4) -0.008(4) -0.007(5) C51 0.055(7) 0.076(9) 0.065(7) -0.014(6) 0.011(6) 0.000(6) C52 0.043(6) 0.086(9) 0.062(7) -0.011(6) -0.002(5) 0.009(6) C53 0.062(7) 0.080(9) 0.065(7) -0.002(7) -0.011(6) 0.020(7) C54 0.062(8) 0.106(11) 0.059(7) 0.007(7) -0.009(6) 0.020(8) C55 0.053(7) 0.066(8) 0.050(6) -0.011(5) -0.010(5) 0.002(6) C56 0.056(7) 0.094(10) 0.057(6) -0.026(7) 0.007(5) -0.014(7) C57 0.065(8) 0.115(12) 0.058(7) -0.019(7) 0.013(6) -0.038(8) C58 0.076(8) 0.083(9) 0.041(6) -0.009(6) -0.001(5) -0.019(7) C59 0.060(7) 0.088(9) 0.036(5) -0.007(5) 0.008(5) -0.015(6) C60 0.047(6) 0.072(8) 0.044(5) 0.000(5) -0.006(5) -0.006(6) C61 0.056(7) 0.103(10) 0.033(5) 0.005(6) -0.007(5) -0.003(7) C62 0.061(7) 0.106(11) 0.040(5) 0.008(6) -0.002(5) -0.002(7) C63 0.054(7) 0.133(13) 0.042(6) 0.001(7) 0.001(5) 0.001(8) C64 0.056(7) 0.097(10) 0.060(7) 0.007(7) -0.005(6) 0.014(7) C65 0.070(8) 0.087(9) 0.026(5) 0.000(5) -0.016(5) 0.000(7) C66 0.091(9) 0.067(8) 0.056(7) 0.024(6) 0.022(6) 0.005(7) C67 0.119(13) 0.082(11) 0.067(8) 0.018(8) 0.014(8) 0.010(9) C68 0.112(12) 0.088(11) 0.078(9) 0.029(8) 0.020(9) 0.018(9) C69 0.078(9) 0.084(10) 0.059(7) 0.018(7) 0.009(6) 0.015(7) C70 0.078(8) 0.070(8) 0.031(5) 0.006(5) 0.004(5) 0.012(7) C71 0.081(8) 0.092(10) 0.035(5) -0.001(6) 0.002(5) 0.016(7) C72 0.099(10) 0.094(11) 0.036(5) 0.001(6) 0.015(6) 0.021(8) C73 0.100(11) 0.095(11) 0.047(6) 0.015(7) 0.017(7) 0.001(9) C74 0.076(8) 0.077(9) 0.041(5) -0.005(6) 0.008(5) -0.006(7) C75 0.063(7) 0.069(8) 0.032(5) -0.002(5) -0.005(5) 0.003(6) C76 0.100(11) 0.071(9) 0.045(6) -0.008(6) 0.000(6) 0.017(8) C77 0.080(9) 0.084(10) 0.060(7) -0.003(7) -0.008(7) 0.002(8) C78 0.093(11) 0.095(12) 0.066(8) -0.006(8) -0.005(8) -0.021(9) C79 0.073(9) 0.079(9) 0.070(8) -0.010(7) 0.004(7) -0.003(7) C80 0.063(7) 0.056(7) 0.044(5) -0.004(5) -0.002(5) -0.001(6) C81 0.062(7) 0.078(8) 0.038(5) 0.005(5) -0.010(5) 0.003(6) C82 0.064(7) 0.077(8) 0.034(5) 0.010(5) -0.008(5) -0.007(6) C83 0.074(8) 0.077(8) 0.022(4) 0.011(5) -0.007(5) -0.005(6) C84 0.057(6) 0.073(8) 0.035(5) 0.000(5) -0.001(4) -0.004(6) C85 0.061(7) 0.071(8) 0.032(5) 0.014(5) -0.011(4) -0.002(6) C86 0.067(8) 0.112(12) 0.061(7) 0.008(8) -0.017(6) 0.016(8) C87 0.057(8) 0.157(17) 0.089(10) 0.008(11) -0.023(7) -0.038(10) C88 0.067(9) 0.129(15) 0.112(12) 0.038(11) -0.018(9) -0.016(10) C89 0.073(9) 0.091(11) 0.089(10) 0.005(8) -0.020(7) -0.006(8) C90 0.059(7) 0.093(9) 0.025(4) -0.004(5) -0.004(4) 0.007(7) O1 0.035(3) 0.067(5) 0.031(3) 0.000(3) -0.003(3) 0.002(3) O2 0.042(4) 0.063(4) 0.025(3) -0.003(3) -0.005(3) -0.004(3) O3 0.048(4) 0.075(5) 0.030(3) -0.003(3) -0.002(3) 0.000(4) O4 0.044(4) 0.076(5) 0.038(3) 0.008(3) -0.006(3) -0.002(4) O5 0.047(4) 0.074(5) 0.051(4) -0.007(4) 0.001(3) 0.011(4) O6 0.041(4) 0.072(5) 0.034(3) 0.007(3) -0.002(3) -0.005(3) O7 0.042(4) 0.068(5) 0.040(3) -0.001(3) -0.002(3) 0.002(3) O8 0.044(4) 0.066(5) 0.041(3) -0.001(3) 0.002(3) -0.001(3) O9 0.047(4) 0.070(5) 0.036(3) -0.004(3) -0.006(3) 0.000(4) O10 0.052(4) 0.071(5) 0.032(3) 0.003(3) -0.010(3) -0.007(4) O11 0.057(4) 0.059(5) 0.039(3) 0.000(3) 0.002(3) -0.004(4) O12 0.055(4) 0.056(5) 0.043(4) 0.001(3) 0.000(3) -0.003(4) O13 0.044(4) 0.067(5) 0.041(4) -0.005(3) 0.000(3) 0.001(4) O14 0.050(4) 0.066(5) 0.040(3) 0.002(3) 0.002(3) -0.006(4) O15 0.076(6) 0.102(7) 0.057(5) -0.016(5) 0.012(4) -0.012(5) O16 0.065(5) 0.128(8) 0.056(5) -0.012(5) 0.005(4) -0.016(5) O17 0.052(4) 0.066(5) 0.031(3) -0.002(3) -0.003(3) 0.002(4) O18 0.071(5) 0.070(5) 0.034(3) -0.006(3) -0.009(3) 0.005(4) O19 0.065(5) 0.077(5) 0.031(3) -0.005(3) -0.003(3) 0.006(4) O20 0.067(5) 0.075(5) 0.027(3) 0.006(3) -0.013(3) 0.001(4) O21 0.060(5) 0.083(6) 0.038(4) 0.008(4) -0.002(3) 0.008(4) O22 0.070(5) 0.082(6) 0.029(3) 0.003(3) -0.002(3) 0.005(4) O23 0.051(4) 0.084(6) 0.040(4) 0.011(4) -0.001(3) 0.009(4) O24 0.065(5) 0.075(5) 0.033(3) 0.005(3) -0.008(3) -0.004(4) N1 0.047(5) 0.061(6) 0.045(5) 0.003(4) -0.005(4) -0.001(4) N2 0.054(5) 0.058(6) 0.047(5) 0.007(4) -0.010(4) -0.005(4) N3 0.048(5) 0.081(7) 0.052(5) 0.009(5) -0.008(4) -0.001(5) N4 0.068(6) 0.064(6) 0.041(4) 0.005(4) -0.011(4) -0.002(5) N5 0.050(5) 0.071(6) 0.033(4) -0.006(4) -0.010(3) -0.001(4) N6 0.068(6) 0.065(6) 0.036(4) 0.004(4) -0.006(4) -0.001(5) N7 0.049(5) 0.068(6) 0.047(5) -0.010(4) -0.004(4) -0.002(5) N8 0.062(6) 0.071(7) 0.043(5) 0.000(4) 0.006(4) -0.012(5) N9 0.053(5) 0.067(6) 0.029(4) 0.001(4) -0.009(3) 0.000(4) N10 0.069(6) 0.073(7) 0.029(4) 0.003(4) -0.004(4) -0.001(5) N11 0.050(5) 0.082(7) 0.042(5) 0.002(5) 0.004(4) 0.004(5) N12 0.050(5) 0.079(7) 0.045(5) -0.004(5) 0.012(4) -0.009(5) N13 0.060(6) 0.088(8) 0.032(4) 0.003(4) -0.005(4) 0.003(5) N14 0.069(6) 0.072(7) 0.044(5) 0.004(5) -0.016(5) 0.001(5) N15 0.069(6) 0.063(6) 0.045(5) -0.004(4) 0.002(4) 0.009(5) N16 0.071(6) 0.095(8) 0.020(4) -0.004(4) -0.004(4) 0.007(6) N17 0.052(5) 0.090(7) 0.032(4) 0.012(4) -0.010(4) 0.006(5) N18 0.055(5) 0.098(8) 0.034(4) 0.010(5) -0.014(4) 0.003(5) _refine_ls_extinction_method None _oxford_refine_ls_scale 1.0766(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C2 . 1.385(16) yes C1 . N1 . 1.358(14) yes C1 . H1 . 0.934 no C2 . C3 . 1.385(16) yes C2 . H2 . 0.953 no C3 . C4 . 1.417(17) yes C3 . H3 . 0.938 no C4 . C5 . 1.383(15) yes C4 . H4 . 0.937 no C5 . N1 . 1.366(13) yes C5 . O11 . 1.355(14) yes C6 . C7 . 1.384(16) yes C6 . N2 . 1.352(15) yes C6 . H6 . 0.936 no C7 . C8 . 1.356(18) yes C7 . H7 . 0.953 no C8 . C9 . 1.460(18) yes C8 . H8 . 0.930 no C9 . C10 . 1.367(14) yes C9 . H9 . 0.939 no C10 . N2 . 1.402(14) yes C10 . O12 . 1.352(13) yes C11 . C12 . 1.393(17) yes C11 . N3 . 1.382(15) yes C11 . H11 . 0.934 no C12 . C13 . 1.409(18) yes C12 . H12 . 0.955 no C13 . C14 . 1.379(19) yes C13 . H13 . 0.933 no C14 . C15 . 1.403(16) yes C14 . H14 . 0.935 no C15 . N3 . 1.379(14) yes C15 . O13 . 1.362(14) yes C16 . C17 . 1.376(17) yes C16 . N4 . 1.357(15) yes C16 . H16 . 0.935 no C17 . C18 . 1.370(19) yes C17 . H17 . 0.956 no C18 . C19 . 1.40(2) yes C18 . H18 . 0.924 no C19 . C20 . 1.395(16) yes C19 . H19 . 0.937 no C20 . N4 . 1.383(15) yes C20 . O14 . 1.374(15) yes C21 . C22 . 1.356(17) yes C21 . N5 . 1.419(13) yes C21 . H21 . 0.933 no C22 . C23 . 1.399(17) yes C22 . H22 . 0.944 no C23 . C24 . 1.390(15) yes C23 . H23 . 0.950 no C24 . C25 . 1.421(15) yes C24 . H24 . 0.936 no C25 . N5 . 1.343(12) yes C25 . O3 . 1.330(11) yes C26 . C27 . 1.343(17) yes C26 . N6 . 1.364(12) yes C26 . H26 . 0.931 no C27 . C28 . 1.422(18) yes C27 . H27 . 0.940 no C28 . C29 . 1.376(14) yes C28 . H28 . 0.937 no C29 . C30 . 1.414(16) yes C29 . H29 . 0.931 no C30 . N6 . 1.353(14) yes C30 . O4 . 1.336(11) yes C31 . C32 . 1.354(16) yes C31 . N7 . 1.369(14) yes C31 . H31 . 0.930 no C32 . C33 . 1.370(17) yes C32 . H32 . 0.918 no C33 . C34 . 1.397(17) yes C33 . H33 . 0.942 no C34 . C35 . 1.426(15) yes C34 . H34 . 0.930 no C35 . N7 . 1.332(13) yes C35 . O7 . 1.320(12) yes C36 . C37 . 1.401(18) yes C36 . N8 . 1.376(14) yes C36 . H36 . 0.933 no C37 . C38 . 1.377(19) yes C37 . H37 . 0.925 no C38 . C39 . 1.377(17) yes C38 . H38 . 0.954 no C39 . C40 . 1.444(15) yes C39 . H39 . 0.932 no C40 . N8 . 1.381(13) yes C40 . O8 . 1.317(12) yes C41 . C42 . 1.352(16) yes C41 . N9 . 1.386(13) yes C41 . H41 . 0.931 no C42 . C43 . 1.419(16) yes C42 . H42 . 0.946 no C43 . C44 . 1.396(15) yes C43 . H43 . 0.943 no C44 . C45 . 1.433(15) yes C44 . H44 . 0.928 no C45 . N9 . 1.331(12) yes C45 . O9 . 1.325(11) yes C46 . C47 . 1.345(17) yes C46 . N10 . 1.390(11) yes C46 . H46 . 0.930 no C47 . C48 . 1.376(17) yes C47 . H47 . 0.938 no C48 . C49 . 1.414(14) yes C48 . H48 . 0.941 no C49 . C50 . 1.433(16) yes C49 . H49 . 0.927 no C50 . N10 . 1.315(13) yes C50 . O10 . 1.328(10) yes C51 . C52 . 1.390(16) yes C51 . N11 . 1.332(14) yes C51 . H51 . 0.925 no C52 . C53 . 1.381(17) yes C52 . H52 . 0.920 no C53 . C54 . 1.390(17) yes C53 . H53 . 0.943 no C54 . C55 . 1.436(15) yes C54 . H54 . 0.929 no C55 . N11 . 1.344(14) yes C55 . O5 . 1.313(13) yes C56 . C57 . 1.417(18) yes C56 . N12 . 1.329(14) yes C56 . H56 . 0.930 no C57 . C58 . 1.401(18) yes C57 . H57 . 0.919 no C58 . C59 . 1.382(16) yes C58 . H58 . 0.952 no C59 . C60 . 1.428(16) yes C59 . H59 . 0.931 no C60 . N12 . 1.340(14) yes C60 . O6 . 1.323(12) yes C61 . C62 . 1.353(16) yes C61 . N13 . 1.355(14) yes C61 . H61 . 0.954 no C62 . C63 . 1.430(19) yes C62 . H62 . 0.927 no C63 . C64 . 1.403(18) yes C63 . H63 . 0.925 no C64 . C65 . 1.415(17) yes C64 . H64 . 0.955 no C65 . N13 . 1.385(15) yes C65 . O23 . 1.327(14) yes C66 . C67 . 1.368(18) yes C66 . N14 . 1.371(14) yes C66 . H66 . 0.923 no C67 . C68 . 1.41(2) yes C67 . H67 . 0.935 no C68 . C69 . 1.387(18) yes C68 . H68 . 0.954 no C69 . C70 . 1.418(17) yes C69 . H69 . 0.926 no C70 . N14 . 1.349(15) yes C70 . O22 . 1.341(13) yes C71 . C72 . 1.388(15) yes C71 . N15 . 1.350(14) yes C71 . H71 . 0.951 no C72 . C73 . 1.390(19) yes C72 . H72 . 0.931 no C73 . C74 . 1.370(17) yes C73 . H73 . 0.940 no C74 . C75 . 1.401(14) yes C74 . H74 . 0.953 no C75 . N15 . 1.372(14) yes C75 . O19 . 1.330(12) yes C76 . C77 . 1.365(19) yes C76 . N16 . 1.407(16) yes C76 . H76 . 0.925 no C77 . C78 . 1.337(19) yes C77 . H77 . 0.952 no C78 . C79 . 1.384(19) yes C78 . H78 . 0.932 no C79 . C80 . 1.422(17) yes C79 . H79 . 0.927 no C80 . N16 . 1.359(14) yes C80 . O18 . 1.355(13) yes C81 . C82 . 1.383(14) yes C81 . N17 . 1.362(12) yes C81 . H81 . 0.931 no C82 . C83 . 1.365(16) yes C82 . H82 . 0.947 no C83 . C84 . 1.413(14) yes C83 . H83 . 0.932 no C84 . C85 . 1.416(14) yes C84 . H84 . 0.931 no C85 . N17 . 1.334(14) yes C85 . O20 . 1.327(11) yes C86 . C87 . 1.36(2) yes C86 . N18 . 1.358(15) yes C86 . H86 . 0.951 no C87 . C88 . 1.42(2) yes C87 . H87 . 0.929 no C88 . C89 . 1.394(19) yes C88 . H88 . 0.944 no C89 . C90 . 1.384(18) yes C89 . H89 . 0.950 no C90 . N18 . 1.389(16) yes C90 . O21 . 1.350(13) yes N13 . Cu9 . 1.949(10) yes N14 . Cu10 . 1.995(10) yes N15 . Cu12 . 2.002(9) yes N16 . Cu12 . 1.988(11) yes N17 . Cu11 . 1.994(8) yes N18 . Cu11 . 1.978(11) yes O17 . Gd3 2_756 2.308(7) yes O17 . Cu10 2_756 1.917(7) yes O17 . Gd3 . 2.268(6) yes O17 . Cu9 . 1.847(7) yes O18 . Gd3 2_756 2.395(8) yes O18 . Cu10 . 2.141(6) yes O18 . Cu12 . 2.869(8) yes O19 . Gd3 2_756 2.328(7) yes O19 . Cu9 . 2.120(8) yes O20 . Gd3 . 2.379(7) yes O20 . Cu10 . 2.147(7) yes O20 . Cu11 . 2.867(8) yes O21 . Gd3 . 2.325(8) yes O21 . Cu9 . 2.124(7) yes O22 . Cu10 . 2.806(8) yes O22 . Cu12 . 2.005(6) yes O22 . Cu11 . 1.998(8) yes O23 . Cu12 . 2.005(8) yes O23 . Cu11 . 2.007(7) yes O24 . Cu11 . 2.520(8) yes O24 . H242 . 0.837 no O24 . H241 . 0.821 no Gd3 . Gd3 2_756 3.7527(9) yes Gd3 . Cu10 2_756 3.4079(13) yes Gd3 . Cu12 2_756 4.1888(16) yes Gd3 . Cu9 . 3.3481(14) yes Gd3 . Cl8 . 2.658(3) yes Cl1 . Cu1 . 2.474(3) yes Cl1 . Cu2 . 2.501(3) yes Cl2 . Cu3 . 2.454(3) yes Cl2 . Cu4 . 2.522(3) yes Cl3 . Gd2 . 2.671(3) yes Cl4 . Gd1 . 2.641(3) yes Cl5 . Cu5 . 2.559(3) yes Cl6 . Cu8 . 2.609(3) yes N1 . Cu1 . 1.966(9) yes N2 . Cu3 . 1.939(9) yes N3 . Cu4 . 1.931(10) yes N4 . Cu2 . 1.937(9) yes N5 . Cu5 . 2.019(9) yes N6 . Cu5 . 2.003(9) yes N7 . Cu6 . 2.000(9) yes N8 . Cu6 . 1.999(10) yes N9 . Cu8 . 2.025(9) yes N10 . Cu8 . 2.006(10) yes N11 . Cu7 . 2.000(9) yes N12 . Cu7 . 2.014(10) yes O1 . Cu1 . 1.889(7) yes O1 . Cu2 . 1.884(6) yes O1 . Gd2 . 2.290(7) yes O1 . Gd1 . 2.292(6) yes O2 . Cu3 . 1.881(6) yes O2 . Cu4 . 1.866(7) yes O2 . Gd2 . 2.312(6) yes O2 . Gd1 . 2.299(6) yes O3 . Cu1 . 2.161(6) yes O3 . Gd1 . 2.359(7) yes O4 . Cu3 . 2.155(7) yes O4 . Gd1 . 2.361(7) yes O5 . Cu4 . 2.140(8) yes O5 . Gd1 . 2.392(7) yes O6 . Cu2 . 2.149(6) yes O6 . Gd1 . 2.324(7) yes O7 . Cu1 . 2.137(7) yes O7 . Gd2 . 2.386(7) yes O8 . Cu3 . 2.210(7) yes O8 . Cu6 . 2.871(7) yes O8 . Gd2 . 2.325(7) yes O9 . Cu4 . 2.167(6) yes O9 . Gd2 . 2.355(7) yes O10 . Cu2 . 2.115(7) yes O10 . Gd2 . 2.357(7) yes O11 . Cu1 . 2.809(7) yes O11 . Cu5 . 2.031(7) yes O11 . Cu6 . 2.017(7) yes O12 . Cu3 . 2.809(7) yes O12 . Cu5 . 2.011(7) yes O12 . Cu6 . 1.994(7) yes O13 . Cu4 . 2.823(7) yes O13 . Cu7 . 2.003(7) yes O13 . Cu8 . 2.013(7) yes O14 . Cu2 . 2.831(7) yes O14 . Cu7 . 2.008(7) yes O14 . Cu8 . 2.019(7) yes O15 . Cu6 . 2.341(8) yes O15 . H151 . 0.833 no O15 . H152 . 0.821 no O16 . Cu7 . 2.316(8) yes O16 . H162 . 0.822 no O16 . H161 . 0.834 no Cu1 . Cu2 . 3.0401(17) yes Cu1 . Cu6 . 3.8313(19) yes Cu1 . Gd2 . 3.4558(14) yes Cu1 . Gd1 . 3.4221(14) yes Cu2 . Cu8 . 3.8833(19) yes Cu2 . Gd2 . 3.3985(15) yes Cu2 . Gd1 . 3.4268(13) yes Cu3 . Cu4 . 3.0475(18) yes Cu3 . Cu6 . 3.828(2) yes Cu3 . Gd2 . 3.4569(13) yes Cu3 . Gd1 . 3.4099(15) yes Cu4 . Cu7 . 3.835(2) yes Cu4 . Gd2 . 3.3793(15) yes Cu4 . Gd1 . 3.4562(15) yes Cu5 . Cu6 . 3.1600(18) yes Cu7 . Cu8 . 3.1417(18) yes Cu9 . Cu10 2_756 3.101(2) yes Cu9 . Cl7 . 2.527(4) yes Cu10 . Cl7 2_756 2.459(4) yes Cu12 . Cu11 . 3.1922(18) yes Cu12 . Cl9 . 2.641(5) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 . N1 . 124.0(11) yes C2 . C1 . H1 . 117.9 no N1 . C1 . H1 . 118.0 no C1 . C2 . C3 . 116.0(12) yes C1 . C2 . H2 . 120.8 no C3 . C2 . H2 . 123.1 no C2 . C3 . C4 . 120.6(11) yes C2 . C3 . H3 . 117.3 no C4 . C3 . H3 . 122.0 no C3 . C4 . C5 . 120.5(11) yes C3 . C4 . H4 . 119.9 no C5 . C4 . H4 . 119.4 no C4 . C5 . N1 . 118.5(11) yes C4 . C5 . O11 . 123.6(10) yes N1 . C5 . O11 . 117.9(9) yes C7 . C6 . N2 . 125.1(12) yes C7 . C6 . H6 . 115.4 no N2 . C6 . H6 . 119.5 no C6 . C7 . C8 . 116.5(12) yes C6 . C7 . H7 . 122.7 no C8 . C7 . H7 . 120.7 no C7 . C8 . C9 . 121.2(11) yes C7 . C8 . H8 . 120.3 no C9 . C8 . H8 . 118.6 no C8 . C9 . C10 . 118.7(12) yes C8 . C9 . H9 . 123.7 no C10 . C9 . H9 . 117.7 no C9 . C10 . N2 . 120.1(11) yes C9 . C10 . O12 . 124.2(11) yes N2 . C10 . O12 . 115.6(9) yes C12 . C11 . N3 . 125.5(12) yes C12 . C11 . H11 . 116.6 no N3 . C11 . H11 . 117.9 no C11 . C12 . C13 . 115.1(13) yes C11 . C12 . H12 . 121.8 no C13 . C12 . H12 . 123.0 no C12 . C13 . C14 . 121.2(13) yes C12 . C13 . H13 . 117.1 no C14 . C13 . H13 . 121.6 no C13 . C14 . C15 . 120.7(12) yes C13 . C14 . H14 . 120.9 no C15 . C14 . H14 . 118.4 no C14 . C15 . N3 . 120.0(12) yes C14 . C15 . O13 . 124.1(11) yes N3 . C15 . O13 . 115.8(10) yes C17 . C16 . N4 . 123.9(12) yes C17 . C16 . H16 . 115.7 no N4 . C16 . H16 . 120.4 no C16 . C17 . C18 . 116.7(13) yes C16 . C17 . H17 . 123.4 no C18 . C17 . H17 . 119.9 no C17 . C18 . C19 . 121.6(13) yes C17 . C18 . H18 . 120.5 no C19 . C18 . H18 . 117.6 no C18 . C19 . C20 . 119.6(13) yes C18 . C19 . H19 . 124.1 no C20 . C19 . H19 . 116.3 no C19 . C20 . N4 . 118.7(12) yes C19 . C20 . O14 . 123.8(12) yes N4 . C20 . O14 . 117.5(10) yes C22 . C21 . N5 . 121.2(10) yes C22 . C21 . H21 . 120.4 no N5 . C21 . H21 . 118.3 no C21 . C22 . C23 . 121.0(11) yes C21 . C22 . H22 . 119.6 no C23 . C22 . H22 . 118.9 no C22 . C23 . C24 . 117.5(12) yes C22 . C23 . H23 . 121.0 no C24 . C23 . H23 . 121.5 no C23 . C24 . C25 . 121.0(10) yes C23 . C24 . H24 . 118.4 no C25 . C24 . H24 . 120.5 no C24 . C25 . N5 . 120.3(9) yes C24 . C25 . O3 . 123.1(9) yes N5 . C25 . O3 . 116.5(10) yes C27 . C26 . N6 . 123.7(12) yes C27 . C26 . H26 . 119.4 no N6 . C26 . H26 . 116.9 no C26 . C27 . C28 . 118.1(10) yes C26 . C27 . H27 . 121.3 no C28 . C27 . H27 . 120.3 no C27 . C28 . C29 . 119.1(12) yes C27 . C28 . H28 . 119.0 no C29 . C28 . H28 . 121.8 no C28 . C29 . C30 . 119.7(12) yes C28 . C29 . H29 . 118.8 no C30 . C29 . H29 . 121.4 no C29 . C30 . N6 . 120.1(9) yes C29 . C30 . O4 . 122.7(10) yes N6 . C30 . O4 . 117.1(10) yes C32 . C31 . N7 . 122.2(12) yes C32 . C31 . H31 . 118.9 no N7 . C31 . H31 . 118.9 no C31 . C32 . C33 . 122.5(12) yes C31 . C32 . H32 . 121.5 no C33 . C32 . H32 . 115.9 no C32 . C33 . C34 . 115.6(11) yes C32 . C33 . H33 . 125.0 no C34 . C33 . H33 . 119.4 no C33 . C34 . C35 . 120.8(12) yes C33 . C34 . H34 . 119.9 no C35 . C34 . H34 . 119.3 no C34 . C35 . N7 . 120.7(10) yes C34 . C35 . O7 . 122.3(10) yes N7 . C35 . O7 . 116.9(9) yes C37 . C36 . N8 . 123.5(12) yes C37 . C36 . H36 . 120.8 no N8 . C36 . H36 . 115.6 no C36 . C37 . C38 . 119.3(12) yes C36 . C37 . H37 . 121.0 no C38 . C37 . H37 . 119.6 no C37 . C38 . C39 . 120.2(13) yes C37 . C38 . H38 . 120.7 no C39 . C38 . H38 . 119.1 no C38 . C39 . C40 . 118.7(11) yes C38 . C39 . H39 . 120.1 no C40 . C39 . H39 . 121.1 no C39 . C40 . N8 . 121.8(10) yes C39 . C40 . O8 . 123.0(10) yes N8 . C40 . O8 . 115.1(10) yes C42 . C41 . N9 . 126.1(11) yes C42 . C41 . H41 . 115.9 no N9 . C41 . H41 . 118.0 no C41 . C42 . C43 . 116.5(11) yes C41 . C42 . H42 . 124.5 no C43 . C42 . H42 . 118.9 no C42 . C43 . C44 . 119.0(11) yes C42 . C43 . H43 . 120.2 no C44 . C43 . H43 . 120.8 no C43 . C44 . C45 . 120.3(10) yes C43 . C44 . H44 . 120.0 no C45 . C44 . H44 . 119.7 no C44 . C45 . N9 . 120.1(9) yes C44 . C45 . O9 . 122.2(9) yes N9 . C45 . O9 . 117.7(10) yes C47 . C46 . N10 . 122.1(11) yes C47 . C46 . H46 . 120.1 no N10 . C46 . H46 . 117.6 no C46 . C47 . C48 . 120.8(10) yes C46 . C47 . H47 . 119.7 no C48 . C47 . H47 . 119.4 no C47 . C48 . C49 . 118.4(12) yes C47 . C48 . H48 . 120.5 no C49 . C48 . H48 . 121.0 no C48 . C49 . C50 . 118.1(11) yes C48 . C49 . H49 . 119.0 no C50 . C49 . H49 . 122.7 no C49 . C50 . N10 . 121.4(9) yes C49 . C50 . O10 . 120.8(10) yes N10 . C50 . O10 . 117.8(10) yes C52 . C51 . N11 . 124.3(12) yes C52 . C51 . H51 . 115.6 no N11 . C51 . H51 . 120.0 no C51 . C52 . C53 . 118.1(11) yes C51 . C52 . H52 . 124.2 no C53 . C52 . H52 . 117.4 no C52 . C53 . C54 . 118.7(11) yes C52 . C53 . H53 . 122.6 no C54 . C53 . H53 . 118.7 no C53 . C54 . C55 . 120.1(12) yes C53 . C54 . H54 . 120.7 no C55 . C54 . H54 . 119.2 no C54 . C55 . N11 . 119.5(11) yes C54 . C55 . O5 . 123.0(11) yes N11 . C55 . O5 . 117.4(10) yes C57 . C56 . N12 . 121.7(12) yes C57 . C56 . H56 . 119.5 no N12 . C56 . H56 . 118.6 no C56 . C57 . C58 . 119.9(12) yes C56 . C57 . H57 . 122.2 no C58 . C57 . H57 . 117.9 no C57 . C58 . C59 . 117.1(12) yes C57 . C58 . H58 . 122.3 no C59 . C58 . H58 . 120.6 no C58 . C59 . C60 . 120.3(11) yes C58 . C59 . H59 . 118.1 no C60 . C59 . H59 . 121.7 no C59 . C60 . N12 . 121.0(10) yes C59 . C60 . O6 . 121.5(10) yes N12 . C60 . O6 . 117.4(10) yes C62 . C61 . N13 . 122.7(13) yes C62 . C61 . H61 . 119.7 no N13 . C61 . H61 . 117.7 no C61 . C62 . C63 . 118.9(12) yes C61 . C62 . H62 . 118.5 no C63 . C62 . H62 . 122.5 no C62 . C63 . C64 . 120.7(13) yes C62 . C63 . H63 . 119.4 no C64 . C63 . H63 . 119.9 no C63 . C64 . C65 . 116.2(13) yes C63 . C64 . H64 . 120.5 no C65 . C64 . H64 . 123.3 no C64 . C65 . N13 . 122.4(12) yes C64 . C65 . O23 . 120.0(12) yes N13 . C65 . O23 . 117.6(11) yes C67 . C66 . N14 . 123.6(13) yes C67 . C66 . H66 . 117.4 no N14 . C66 . H66 . 119.0 no C66 . C67 . C68 . 120.2(14) yes C66 . C67 . H67 . 124.7 no C68 . C67 . H67 . 115.0 no C67 . C68 . C69 . 116.1(14) yes C67 . C68 . H68 . 123.6 no C69 . C68 . H68 . 120.3 no C68 . C69 . C70 . 121.8(13) yes C68 . C69 . H69 . 119.4 no C70 . C69 . H69 . 118.8 no C69 . C70 . N14 . 120.6(11) yes C69 . C70 . O22 . 125.5(11) yes N14 . C70 . O22 . 113.9(10) yes C72 . C71 . N15 . 121.7(13) yes C72 . C71 . H71 . 117.8 no N15 . C71 . H71 . 120.3 no C71 . C72 . C73 . 119.0(12) yes C71 . C72 . H72 . 119.9 no C73 . C72 . H72 . 121.1 no C72 . C73 . C74 . 120.3(12) yes C72 . C73 . H73 . 121.5 no C74 . C73 . H73 . 117.8 no C73 . C74 . C75 . 118.5(13) yes C73 . C74 . H74 . 122.3 no C75 . C74 . H74 . 119.1 no C74 . C75 . N15 . 121.6(10) yes C74 . C75 . O19 . 120.2(11) yes N15 . C75 . O19 . 118.0(9) yes C77 . C76 . N16 . 123.1(13) yes C77 . C76 . H76 . 120.8 no N16 . C76 . H76 . 116.1 no C76 . C77 . C78 . 118.5(15) yes C76 . C77 . H77 . 119.3 no C78 . C77 . H77 . 122.2 no C77 . C78 . C79 . 121.0(15) yes C77 . C78 . H78 . 116.8 no C79 . C78 . H78 . 122.2 no C78 . C79 . C80 . 120.8(14) yes C78 . C79 . H79 . 119.6 no C80 . C79 . H79 . 119.5 no C79 . C80 . N16 . 118.1(11) yes C79 . C80 . O18 . 124.5(11) yes N16 . C80 . O18 . 117.4(10) yes C82 . C81 . N17 . 122.8(11) yes C82 . C81 . H81 . 118.3 no N17 . C81 . H81 . 118.9 no C81 . C82 . C83 . 117.9(10) yes C81 . C82 . H82 . 121.1 no C83 . C82 . H82 . 121.0 no C82 . C83 . C84 . 120.5(9) yes C82 . C83 . H83 . 119.6 no C84 . C83 . H83 . 119.8 no C83 . C84 . C85 . 118.5(11) yes C83 . C84 . H84 . 121.5 no C85 . C84 . H84 . 119.6 no C84 . C85 . N17 . 120.1(9) yes C84 . C85 . O20 . 120.8(11) yes N17 . C85 . O20 . 119.1(9) yes C87 . C86 . N18 . 123.1(15) yes C87 . C86 . H86 . 119.2 no N18 . C86 . H86 . 117.7 no C86 . C87 . C88 . 122.2(14) yes C86 . C87 . H87 . 119.8 no C88 . C87 . H87 . 117.8 no C87 . C88 . C89 . 115.7(15) yes C87 . C88 . H88 . 125.1 no C89 . C88 . H88 . 119.1 no C88 . C89 . C90 . 119.4(15) yes C88 . C89 . H89 . 119.2 no C90 . C89 . H89 . 121.3 no C89 . C90 . N18 . 124.4(11) yes C89 . C90 . O21 . 120.1(12) yes N18 . C90 . O21 . 115.4(11) yes C65 . N13 . C61 . 119.0(11) yes C65 . N13 . Cu9 . 115.5(8) yes C61 . N13 . Cu9 . 125.5(9) yes C66 . N14 . C70 . 117.6(11) yes C66 . N14 . Cu10 . 127.0(9) yes C70 . N14 . Cu10 . 115.3(8) yes C75 . N15 . C71 . 118.7(10) yes C75 . N15 . Cu12 . 116.2(7) yes C71 . N15 . Cu12 . 124.5(8) yes C76 . N16 . C80 . 118.5(11) yes C76 . N16 . Cu12 . 127.1(9) yes C80 . N16 . Cu12 . 114.4(8) yes C81 . N17 . C85 . 120.2(9) yes C81 . N17 . Cu11 . 125.7(8) yes C85 . N17 . Cu11 . 113.8(6) yes C90 . N18 . C86 . 115.1(12) yes C90 . N18 . Cu11 . 119.6(7) yes C86 . N18 . Cu11 . 125.0(10) yes Gd3 2_756 O17 . Cu10 2_756 110.2(3) yes Gd3 2_756 O17 . Gd3 . 110.2(3) yes Cu10 2_756 O17 . Gd3 . 108.7(3) yes Gd3 2_756 O17 . Cu9 . 108.3(3) yes Cu10 2_756 O17 . Cu9 . 110.9(3) yes Gd3 . O17 . Cu9 . 108.4(3) yes C80 . O18 . Gd3 2_756 137.3(6) yes C80 . O18 . Cu10 . 125.0(6) yes Gd3 2_756 O18 . Cu10 . 97.3(3) yes C80 . O18 . Cu12 . 74.8(6) yes Gd3 2_756 O18 . Cu12 . 105.1(3) yes Cu10 . O18 . Cu12 . 101.1(3) yes C75 . O19 . Gd3 2_756 139.9(7) yes C75 . O19 . Cu9 . 120.8(7) yes Gd3 2_756 O19 . Cu9 . 98.8(3) yes C85 . O20 . Gd3 . 136.9(7) yes C85 . O20 . Cu10 . 122.8(7) yes Gd3 . O20 . Cu10 . 100.1(2) yes C85 . O20 . Cu11 . 74.1(6) yes Gd3 . O20 . Cu11 . 107.2(3) yes Cu10 . O20 . Cu11 . 96.9(3) yes C90 . O21 . Gd3 . 142.0(6) yes C90 . O21 . Cu9 . 120.3(6) yes Gd3 . O21 . Cu9 . 97.5(3) yes C70 . O22 . Cu10 . 77.9(6) yes C70 . O22 . Cu12 . 126.1(7) yes Cu10 . O22 . Cu12 . 107.0(3) yes C70 . O22 . Cu11 . 126.0(6) yes Cu10 . O22 . Cu11 . 102.5(3) yes Cu12 . O22 . Cu11 . 105.8(4) yes C65 . O23 . Cu12 . 127.5(6) yes C65 . O23 . Cu11 . 125.2(6) yes Cu12 . O23 . Cu11 . 105.4(4) yes Cu11 . O24 . H242 . 106.8 no Cu11 . O24 . H241 . 144.7 no H242 . O24 . H241 . 104.9 no Gd3 2_756 Gd3 . Cu10 2_756 57.79(3) yes Gd3 2_756 Gd3 . O18 2_756 93.64(16) yes Cu10 2_756 Gd3 . O18 2_756 38.54(16) yes Gd3 2_756 Gd3 . O20 . 90.86(16) yes Cu10 2_756 Gd3 . O20 . 145.59(16) yes O18 2_756 Gd3 . O20 . 175.5(2) yes Gd3 2_756 Gd3 . O19 2_756 91.36(16) yes Cu10 2_756 Gd3 . O19 2_756 98.24(17) yes O18 2_756 Gd3 . O19 2_756 83.9(3) yes O20 . Gd3 . O19 2_756 96.1(3) yes Gd3 2_756 Gd3 . O21 . 92.17(18) yes Cu10 2_756 Gd3 . O21 . 85.15(17) yes O18 2_756 Gd3 . O21 . 97.6(3) yes O20 . Gd3 . O21 . 82.1(3) yes O19 2_756 Gd3 . O21 . 176.1(2) yes Gd3 2_756 Gd3 . O17 2_756 34.57(15) yes Cu10 2_756 Gd3 . O17 2_756 88.00(16) yes O18 2_756 Gd3 . O17 2_756 115.7(2) yes O20 . Gd3 . O17 2_756 68.3(2) yes O19 2_756 Gd3 . O17 2_756 69.1(2) yes Gd3 2_756 Gd3 . O17 . 35.26(18) yes Cu10 2_756 Gd3 . O17 . 32.19(19) yes O18 2_756 Gd3 . O17 . 70.3(2) yes O20 . Gd3 . O17 . 113.6(2) yes O19 2_756 Gd3 . O17 . 113.7(2) yes Gd3 2_756 Gd3 . Cu12 2_756 88.27(2) yes Cu10 2_756 Gd3 . Cu12 2_756 60.70(3) yes O18 2_756 Gd3 . Cu12 2_756 41.40(19) yes O20 . Gd3 . Cu12 2_756 139.06(19) yes O19 2_756 Gd3 . Cu12 2_756 43.03(19) yes Gd3 2_756 Gd3 . Cu9 . 56.49(3) yes Cu10 2_756 Gd3 . Cu9 . 54.64(3) yes O18 2_756 Gd3 . Cu9 . 84.63(17) yes O20 . Gd3 . Cu9 . 97.77(17) yes O19 2_756 Gd3 . Cu9 . 144.96(15) yes Gd3 2_756 Gd3 . Cl8 . 178.77(8) yes Cu10 2_756 Gd3 . Cl8 . 121.26(8) yes O18 2_756 Gd3 . Cl8 . 85.64(17) yes O20 . Gd3 . Cl8 . 89.86(17) yes O19 2_756 Gd3 . Cl8 . 89.56(18) yes O21 . Gd3 . O17 2_756 113.2(3) yes O21 . Gd3 . O17 . 70.2(2) yes O17 2_756 Gd3 . O17 . 69.8(3) yes O21 . Gd3 . Cu12 2_756 138.86(19) yes O17 2_756 Gd3 . Cu12 2_756 89.34(18) yes O17 . Gd3 . Cu12 2_756 87.82(18) yes O21 . Gd3 . Cu9 . 38.98(16) yes O17 2_756 Gd3 . Cu9 . 86.56(16) yes O17 . Gd3 . Cu9 . 31.56(17) yes Cu12 2_756 Gd3 . Cu9 . 115.30(3) yes O21 . Gd3 . Cl8 . 86.94(19) yes O17 2_756 Gd3 . Cl8 . 146.65(17) yes O17 . Gd3 . Cl8 . 143.5(2) yes Cu12 2_756 Gd3 . Cl8 . 91.84(7) yes Cu9 . Gd3 . Cl8 . 122.41(8) yes Cu1 . Cl1 . Cu2 . 75.34(9) yes Cu3 . Cl2 . Cu4 . 75.52(10) yes C5 . N1 . C1 . 120.3(10) yes C5 . N1 . Cu1 . 112.0(8) yes C1 . N1 . Cu1 . 127.6(8) yes C10 . N2 . C6 . 118.5(10) yes C10 . N2 . Cu3 . 113.1(7) yes C6 . N2 . Cu3 . 128.4(8) yes C11 . N3 . C15 . 117.4(11) yes C11 . N3 . Cu4 . 128.0(8) yes C15 . N3 . Cu4 . 114.5(8) yes C20 . N4 . C16 . 119.5(10) yes C20 . N4 . Cu2 . 112.6(8) yes C16 . N4 . Cu2 . 127.3(8) yes C21 . N5 . C25 . 118.7(10) yes C21 . N5 . Cu5 . 124.9(7) yes C25 . N5 . Cu5 . 116.2(7) yes C26 . N6 . C30 . 119.1(10) yes C26 . N6 . Cu5 . 123.5(8) yes C30 . N6 . Cu5 . 117.1(7) yes C31 . N7 . C35 . 118.1(10) yes C31 . N7 . Cu6 . 123.1(8) yes C35 . N7 . Cu6 . 118.8(7) yes C40 . N8 . C36 . 116.4(10) yes C40 . N8 . Cu6 . 115.7(7) yes C36 . N8 . Cu6 . 127.9(8) yes C41 . N9 . C45 . 117.9(10) yes C41 . N9 . Cu8 . 125.2(7) yes C45 . N9 . Cu8 . 116.7(7) yes C46 . N10 . C50 . 119.0(10) yes C46 . N10 . Cu8 . 124.0(8) yes C50 . N10 . Cu8 . 117.0(6) yes C55 . N11 . C51 . 119.2(10) yes C55 . N11 . Cu7 . 115.6(7) yes C51 . N11 . Cu7 . 124.8(8) yes C60 . N12 . C56 . 119.6(10) yes C60 . N12 . Cu7 . 117.0(7) yes C56 . N12 . Cu7 . 123.3(8) yes Cu1 . O1 . Cu2 . 107.4(4) yes Cu1 . O1 . Gd2 . 111.2(3) yes Cu2 . O1 . Gd2 . 108.6(3) yes Cu1 . O1 . Gd1 . 109.5(3) yes Cu2 . O1 . Gd1 . 109.9(3) yes Gd2 . O1 . Gd1 . 110.3(3) yes Cu3 . O2 . Cu4 . 108.9(4) yes Cu3 . O2 . Gd2 . 110.6(3) yes Cu4 . O2 . Gd2 . 107.5(2) yes Cu3 . O2 . Gd1 . 108.9(2) yes Cu4 . O2 . Gd1 . 111.7(3) yes Gd2 . O2 . Gd1 . 109.2(3) yes C25 . O3 . Cu1 . 120.6(6) yes C25 . O3 . Gd1 . 140.6(6) yes Cu1 . O3 . Gd1 . 98.3(2) yes C30 . O4 . Cu3 . 129.7(7) yes C30 . O4 . Gd1 . 132.2(6) yes Cu3 . O4 . Gd1 . 98.0(2) yes C55 . O5 . Cu4 . 125.6(7) yes C55 . O5 . Gd1 . 135.1(7) yes Cu4 . O5 . Gd1 . 99.2(3) yes C60 . O6 . Cu2 . 123.6(6) yes C60 . O6 . Gd1 . 136.3(6) yes Cu2 . O6 . Gd1 . 100.0(3) yes C35 . O7 . Cu1 . 125.1(7) yes C35 . O7 . Gd2 . 135.4(6) yes Cu1 . O7 . Gd2 . 99.5(3) yes C40 . O8 . Cu3 . 116.5(6) yes C40 . O8 . Cu6 . 77.2(6) yes Cu3 . O8 . Cu6 . 96.9(2) yes C40 . O8 . Gd2 . 143.6(6) yes Cu3 . O8 . Gd2 . 99.3(3) yes Cu6 . O8 . Gd2 . 106.1(3) yes C45 . O9 . Cu4 . 120.8(6) yes C45 . O9 . Gd2 . 142.3(6) yes Cu4 . O9 . Gd2 . 96.6(2) yes C50 . O10 . Cu2 . 120.8(6) yes C50 . O10 . Gd2 . 140.0(6) yes Cu2 . O10 . Gd2 . 98.8(2) yes C5 . O11 . Cu1 . 74.9(5) yes C5 . O11 . Cu5 . 126.2(6) yes Cu1 . O11 . Cu5 . 109.9(3) yes C5 . O11 . Cu6 . 129.0(6) yes Cu1 . O11 . Cu6 . 103.9(2) yes Cu5 . O11 . Cu6 . 102.6(3) yes C10 . O12 . Cu3 . 75.8(6) yes C10 . O12 . Cu5 . 126.6(6) yes Cu3 . O12 . Cu5 . 110.5(3) yes C10 . O12 . Cu6 . 126.2(6) yes Cu3 . O12 . Cu6 . 104.4(3) yes Cu5 . O12 . Cu6 . 104.2(3) yes C15 . O13 . Cu4 . 75.1(6) yes C15 . O13 . Cu7 . 130.1(6) yes Cu4 . O13 . Cu7 . 104.0(3) yes C15 . O13 . Cu8 . 125.4(6) yes Cu4 . O13 . Cu8 . 107.4(3) yes Cu7 . O13 . Cu8 . 102.9(4) yes C20 . O14 . Cu2 . 73.8(6) yes C20 . O14 . Cu7 . 127.0(6) yes Cu2 . O14 . Cu7 . 108.5(3) yes C20 . O14 . Cu8 . 128.7(6) yes Cu2 . O14 . Cu8 . 105.2(3) yes Cu7 . O14 . Cu8 . 102.6(4) yes Cu6 . O15 . H151 . 106.4 no Cu6 . O15 . H152 . 134.9 no H151 . O15 . H152 . 100.8 no Cu7 . O16 . H162 . 145.3 no Cu7 . O16 . H161 . 106.2 no H162 . O16 . H161 . 104.7 no Cl1 . Cu1 . O3 . 108.2(2) yes Cl1 . Cu1 . O7 . 114.08(19) yes O3 . Cu1 . O7 . 133.5(3) yes Cl1 . Cu1 . N1 . 97.6(3) yes O3 . Cu1 . N1 . 94.8(3) yes O7 . Cu1 . N1 . 97.9(3) yes Cl1 . Cu1 . O11 . 152.03(18) yes O3 . Cu1 . O11 . 72.3(2) yes O7 . Cu1 . O11 . 79.0(2) yes N1 . Cu1 . O11 . 55.1(3) yes Cl1 . Cu1 . O1 . 88.9(2) yes O3 . Cu1 . O1 . 81.7(3) yes O7 . Cu1 . O1 . 80.7(3) yes N1 . Cu1 . O1 . 173.3(3) yes O11 . Cu1 . O1 . 118.3(3) yes Cl1 . Cu1 . Cu2 . 52.73(8) yes O3 . Cu1 . Cu2 . 95.87(17) yes O7 . Cu1 . Cu2 . 94.66(18) yes N1 . Cu1 . Cu2 . 150.3(3) yes O11 . Cu1 . Cu2 . 154.44(17) yes Cl1 . Cu1 . Cu6 . 159.81(8) yes O3 . Cu1 . Cu6 . 91.38(19) yes O7 . Cu1 . Cu6 . 49.97(18) yes N1 . Cu1 . Cu6 . 75.4(3) yes O11 . Cu1 . Cu6 . 30.73(14) yes Cl1 . Cu1 . Gd2 . 108.21(8) yes O3 . Cu1 . Gd2 . 106.0(2) yes O7 . Cu1 . Gd2 . 42.91(19) yes N1 . Cu1 . Gd2 . 139.2(3) yes O11 . Cu1 . Gd2 . 98.07(15) yes Cl1 . Cu1 . Gd1 . 105.16(8) yes O3 . Cu1 . Gd1 . 43.00(19) yes O7 . Cu1 . Gd1 . 105.7(2) yes N1 . Cu1 . Gd1 . 136.4(2) yes O11 . Cu1 . Gd1 . 93.88(16) yes O1 . Cu1 . Cu2 . 36.3(2) yes O1 . Cu1 . Cu6 . 99.0(2) yes Cu2 . Cu1 . Cu6 . 131.86(5) yes O1 . Cu1 . Gd2 . 38.2(2) yes Cu2 . Cu1 . Gd2 . 62.71(4) yes Cu6 . Cu1 . Gd2 . 69.53(3) yes O1 . Cu1 . Gd1 . 39.16(17) yes Cu2 . Cu1 . Gd1 . 63.73(4) yes Cu6 . Cu1 . Gd1 . 92.40(4) yes Gd2 . Cu1 . Gd1 . 66.27(3) yes Cu1 . Cu2 . Cl1 . 51.92(7) yes Cu1 . Cu2 . O6 . 94.54(17) yes Cl1 . Cu2 . O6 . 107.5(2) yes Cu1 . Cu2 . O10 . 97.73(19) yes Cl1 . Cu2 . O10 . 116.6(2) yes O6 . Cu2 . O10 . 131.8(3) yes Cu1 . Cu2 . N4 . 148.5(3) yes Cl1 . Cu2 . N4 . 96.6(3) yes O6 . Cu2 . N4 . 95.3(3) yes O10 . Cu2 . N4 . 97.7(3) yes Cu1 . Cu2 . O14 . 155.54(16) yes Cl1 . Cu2 . O14 . 151.54(17) yes O6 . Cu2 . O14 . 73.2(2) yes O10 . Cu2 . O14 . 76.7(2) yes N4 . Cu2 . O14 . 55.5(3) yes Cu1 . Cu2 . O1 . 36.4(2) yes Cl1 . Cu2 . O1 . 88.2(2) yes O6 . Cu2 . O1 . 80.4(3) yes O10 . Cu2 . O1 . 82.6(3) yes N4 . Cu2 . O1 . 174.4(4) yes Cu1 . Cu2 . Cu8 . 134.84(5) yes Cl1 . Cu2 . Cu8 . 158.28(8) yes O6 . Cu2 . Cu8 . 93.1(2) yes O10 . Cu2 . Cu8 . 47.5(2) yes N4 . Cu2 . Cu8 . 74.3(3) yes Cu1 . Cu2 . Gd2 . 64.64(4) yes Cl1 . Cu2 . Gd2 . 109.24(8) yes O6 . Cu2 . Gd2 . 105.19(19) yes O10 . Cu2 . Gd2 . 43.26(18) yes N4 . Cu2 . Gd2 . 139.7(3) yes Cu1 . Cu2 . Gd1 . 63.57(3) yes Cl1 . Cu2 . Gd1 . 104.40(7) yes O6 . Cu2 . Gd1 . 41.90(18) yes O10 . Cu2 . Gd1 . 106.07(19) yes N4 . Cu2 . Gd1 . 136.2(3) yes O14 . Cu2 . O1 . 119.3(3) yes O14 . Cu2 . Cu8 . 30.12(14) yes O1 . Cu2 . Cu8 . 102.2(2) yes O14 . Cu2 . Gd2 . 97.53(15) yes O1 . Cu2 . Gd2 . 39.69(19) yes Cu8 . Cu2 . Gd2 . 70.39(3) yes O14 . Cu2 . Gd1 . 94.68(15) yes O1 . Cu2 . Gd1 . 38.98(18) yes Cu8 . Cu2 . Gd1 . 95.43(4) yes Gd2 . Cu2 . Gd1 . 66.85(3) yes O8 . Cu3 . O4 . 132.0(3) yes O8 . Cu3 . Cl2 . 101.2(2) yes O4 . Cu3 . Cl2 . 122.4(2) yes O8 . Cu3 . O12 . 77.3(2) yes O4 . Cu3 . O12 . 72.9(2) yes Cl2 . Cu3 . O12 . 152.11(17) yes O8 . Cu3 . N2 . 96.8(3) yes O4 . Cu3 . N2 . 96.1(3) yes Cl2 . Cu3 . N2 . 98.0(3) yes O12 . Cu3 . N2 . 55.2(3) yes O8 . Cu3 . O2 . 80.1(3) yes O4 . Cu3 . O2 . 82.2(3) yes Cl2 . Cu3 . O2 . 88.0(2) yes O12 . Cu3 . O2 . 118.6(3) yes N2 . Cu3 . O2 . 173.8(4) yes O8 . Cu3 . Cu4 . 94.18(17) yes O4 . Cu3 . Cu4 . 96.47(19) yes Cl2 . Cu3 . Cu4 . 53.24(8) yes O12 . Cu3 . Cu4 . 154.02(16) yes N2 . Cu3 . Cu4 . 150.8(3) yes O8 . Cu3 . Cu6 . 48.13(18) yes O4 . Cu3 . Cu6 . 92.5(2) yes Cl2 . Cu3 . Cu6 . 145.03(8) yes O12 . Cu3 . Cu6 . 30.30(14) yes N2 . Cu3 . Cu6 . 74.0(3) yes O8 . Cu3 . Gd2 . 41.59(18) yes O4 . Cu3 . Gd2 . 106.69(19) yes Cl2 . Cu3 . Gd2 . 99.33(7) yes O12 . Cu3 . Gd2 . 97.45(15) yes N2 . Cu3 . Gd2 . 137.4(3) yes O8 . Cu3 . Gd1 . 103.7(2) yes O4 . Cu3 . Gd1 . 43.28(18) yes Cl2 . Cu3 . Gd1 . 113.70(8) yes O12 . Cu3 . Gd1 . 93.41(15) yes N2 . Cu3 . Gd1 . 137.4(3) yes O2 . Cu3 . Cu4 . 35.4(2) yes O2 . Cu3 . Cu6 . 100.0(2) yes Cu4 . Cu3 . Cu6 . 131.54(5) yes O2 . Cu3 . Gd2 . 38.76(19) yes Cu4 . Cu3 . Gd2 . 62.23(3) yes Cu6 . Cu3 . Gd2 . 69.56(3) yes O2 . Cu3 . Gd1 . 39.64(18) yes Cu4 . Cu3 . Gd1 . 64.43(4) yes Cu6 . Cu3 . Gd1 . 92.65(4) yes Gd2 . Cu3 . Gd1 . 66.39(3) yes Cl2 . Cu4 . Cu3 . 51.24(8) yes Cl2 . Cu4 . O9 . 103.8(2) yes Cu3 . Cu4 . O9 . 99.12(18) yes Cl2 . Cu4 . O5 . 117.6(2) yes Cu3 . Cu4 . O5 . 92.7(2) yes O9 . Cu4 . O5 . 134.3(3) yes Cl2 . Cu4 . O13 . 151.98(18) yes Cu3 . Cu4 . O13 . 156.49(17) yes O9 . Cu4 . O13 . 74.7(2) yes O5 . Cu4 . O13 . 77.1(2) yes Cl2 . Cu4 . N3 . 98.1(3) yes Cu3 . Cu4 . N3 . 148.8(3) yes O9 . Cu4 . N3 . 93.5(3) yes O5 . Cu4 . N3 . 98.6(3) yes O13 . Cu4 . N3 . 54.7(3) yes Cl2 . Cu4 . O2 . 86.3(2) yes Cu3 . Cu4 . O2 . 35.7(2) yes O9 . Cu4 . O2 . 84.3(3) yes O5 . Cu4 . O2 . 80.2(3) yes O13 . Cu4 . O2 . 120.8(3) yes Cl2 . Cu4 . Cu7 . 161.77(8) yes Cu3 . Cu4 . Cu7 . 131.20(6) yes O9 . Cu4 . Cu7 . 93.7(2) yes O5 . Cu4 . Cu7 . 48.3(2) yes O13 . Cu4 . Cu7 . 30.46(14) yes Cl2 . Cu4 . Gd2 . 99.96(8) yes Cu3 . Cu4 . Gd2 . 64.84(4) yes O9 . Cu4 . Gd2 . 43.82(19) yes O5 . Cu4 . Gd2 . 107.2(2) yes O13 . Cu4 . Gd2 . 97.60(15) yes Cl2 . Cu4 . Gd1 . 110.40(8) yes Cu3 . Cu4 . Gd1 . 62.87(4) yes O9 . Cu4 . Gd1 . 106.2(2) yes O5 . Cu4 . Gd1 . 43.1(2) yes O13 . Cu4 . Gd1 . 96.55(16) yes N3 . Cu4 . O2 . 175.4(4) yes N3 . Cu4 . Cu7 . 75.7(3) yes O2 . Cu4 . Cu7 . 100.4(2) yes N3 . Cu4 . Gd2 . 136.6(3) yes O2 . Cu4 . Gd2 . 40.74(18) yes Cu7 . Cu4 . Gd2 . 96.08(4) yes N3 . Cu4 . Gd1 . 139.7(3) yes O2 . Cu4 . Gd1 . 38.2(2) yes Cu7 . Cu4 . Gd1 . 68.32(3) yes Gd2 . Cu4 . Gd1 . 66.73(3) yes Cl5 . Cu5 . O11 . 95.0(2) yes Cl5 . Cu5 . N5 . 98.4(2) yes O11 . Cu5 . N5 . 91.7(3) yes Cl5 . Cu5 . O12 . 96.2(2) yes O11 . Cu5 . O12 . 76.1(3) yes N5 . Cu5 . O12 . 161.7(3) yes Cl5 . Cu5 . N6 . 99.3(3) yes O11 . Cu5 . N6 . 163.0(3) yes N5 . Cu5 . N6 . 95.5(4) yes O12 . Cu5 . N6 . 93.0(3) yes Cl5 . Cu5 . Cu6 . 94.51(9) yes O11 . Cu5 . Cu6 . 38.5(2) yes N5 . Cu5 . Cu6 . 129.6(2) yes O12 . Cu5 . Cu6 . 37.7(2) yes N6 . Cu5 . Cu6 . 130.1(3) yes O15 . Cu6 . Cu5 . 86.2(2) yes O15 . Cu6 . O11 . 87.7(3) yes Cu5 . Cu6 . O11 . 38.8(2) yes O15 . Cu6 . N7 . 99.0(3) yes Cu5 . Cu6 . N7 . 132.4(3) yes O11 . Cu6 . N7 . 93.8(3) yes O15 . Cu6 . N8 . 99.5(3) yes Cu5 . Cu6 . N8 . 130.1(3) yes O11 . Cu6 . N8 . 166.9(4) yes N7 . Cu6 . N8 . 95.9(4) yes O15 . Cu6 . O12 . 90.5(3) yes Cu5 . Cu6 . O12 . 38.1(2) yes O11 . Cu6 . O12 . 76.8(3) yes N7 . Cu6 . O12 . 166.5(3) yes N8 . Cu6 . O12 . 92.1(4) yes O15 . Cu6 . O8 . 148.6(3) yes Cu5 . Cu6 . O8 . 102.19(14) yes O11 . Cu6 . O8 . 117.9(2) yes N7 . Cu6 . O8 . 97.2(3) yes N8 . Cu6 . O8 . 52.1(3) yes O15 . Cu6 . Cu3 . 132.6(2) yes Cu5 . Cu6 . Cu3 . 68.81(4) yes O11 . Cu6 . Cu3 . 95.5(2) yes N7 . Cu6 . Cu3 . 127.8(3) yes N8 . Cu6 . Cu3 . 71.6(3) yes O15 . Cu6 . Cu1 . 129.3(2) yes Cu5 . Cu6 . Cu1 . 68.78(4) yes O11 . Cu6 . Cu1 . 45.38(18) yes N7 . Cu6 . Cu1 . 71.9(3) yes N8 . Cu6 . Cu1 . 130.5(3) yes O12 . Cu6 . O8 . 79.1(2) yes O12 . Cu6 . Cu3 . 45.3(2) yes O8 . Cu6 . Cu3 . 34.96(13) yes O12 . Cu6 . Cu1 . 94.6(2) yes O8 . Cu6 . Cu1 . 81.37(15) yes Cu3 . Cu6 . Cu1 . 79.12(4) yes O16 . Cu7 . N12 . 99.3(3) yes O16 . Cu7 . O14 . 90.2(3) yes N12 . Cu7 . O14 . 91.3(4) yes O16 . Cu7 . O13 . 90.6(3) yes N12 . Cu7 . O13 . 165.1(3) yes O14 . Cu7 . O13 . 77.4(3) yes O16 . Cu7 . N11 . 99.4(4) yes N12 . Cu7 . N11 . 96.5(4) yes O14 . Cu7 . N11 . 166.5(3) yes O13 . Cu7 . N11 . 92.9(4) yes O16 . Cu7 . Cu4 . 133.1(2) yes N12 . Cu7 . Cu4 . 127.2(2) yes O14 . Cu7 . Cu4 . 94.1(2) yes O13 . Cu7 . Cu4 . 45.58(19) yes N11 . Cu7 . Cu4 . 72.4(3) yes O16 . Cu7 . Cu8 . 88.5(2) yes N12 . Cu7 . Cu8 . 129.8(3) yes O14 . Cu7 . Cu8 . 38.9(2) yes O13 . Cu7 . Cu8 . 38.6(2) yes N11 . Cu7 . Cu8 . 131.2(3) yes Cu4 . Cu7 . Cu8 . 67.65(4) yes Cu7 . Cu8 . Cl6 . 93.07(9) yes Cu7 . Cu8 . N9 . 127.3(2) yes Cl6 . Cu8 . N9 . 97.9(2) yes Cu7 . Cu8 . O14 . 38.6(2) yes Cl6 . Cu8 . O14 . 94.2(2) yes N9 . Cu8 . O14 . 162.3(3) yes Cu7 . Cu8 . O13 . 38.4(2) yes Cl6 . Cu8 . O13 . 93.7(2) yes N9 . Cu8 . O13 . 89.3(3) yes O14 . Cu8 . O13 . 76.9(3) yes Cu7 . Cu8 . N10 . 131.2(3) yes Cl6 . Cu8 . N10 . 99.1(2) yes N9 . Cu8 . N10 . 97.6(4) yes O14 . Cu8 . N10 . 93.2(3) yes O13 . Cu8 . N10 . 164.4(3) yes Cu7 . Cu8 . Cu2 . 67.61(4) yes Cl6 . Cu8 . Cu2 . 134.22(10) yes N9 . Cu8 . Cu2 . 127.2(2) yes O14 . Cu8 . Cu2 . 44.7(2) yes O13 . Cu8 . Cu2 . 94.4(2) yes N10 . Cu8 . Cu2 . 70.3(2) yes Cu3 . Gd2 . Cu1 . 89.77(3) yes Cu3 . Gd2 . Cu2 . 113.14(3) yes Cu1 . Gd2 . Cu2 . 52.65(3) yes Cu3 . Gd2 . Cu4 . 52.93(3) yes Cu1 . Gd2 . Cu4 . 114.05(3) yes Cu2 . Gd2 . Cu4 . 90.81(4) yes Cu3 . Gd2 . O7 . 99.86(15) yes Cu1 . Gd2 . O7 . 37.59(16) yes Cu2 . Gd2 . O7 . 81.57(17) yes Cu4 . Gd2 . O7 . 145.94(15) yes Cu3 . Gd2 . Cl3 . 125.04(7) yes Cu1 . Gd2 . Cl3 . 124.47(8) yes Cu2 . Gd2 . Cl3 . 121.79(7) yes Cu4 . Gd2 . Cl3 . 121.43(8) yes O7 . Gd2 . Cl3 . 90.10(17) yes Cu3 . Gd2 . O10 . 144.57(17) yes Cu1 . Gd2 . O10 . 82.77(17) yes Cu2 . Gd2 . O10 . 37.95(16) yes Cu4 . Gd2 . O10 . 99.04(18) yes O7 . Gd2 . O10 . 95.1(2) yes Cu3 . Gd2 . O9 . 84.99(16) yes Cu1 . Gd2 . O9 . 145.92(17) yes Cu2 . Gd2 . O9 . 99.03(18) yes Cu4 . Gd2 . O9 . 39.57(15) yes O7 . Gd2 . O9 . 174.5(2) yes Cu3 . Gd2 . O8 . 39.11(16) yes Cu1 . Gd2 . O8 . 98.13(17) yes Cu2 . Gd2 . O8 . 144.71(16) yes Cu4 . Gd2 . O8 . 83.88(17) yes O7 . Gd2 . O8 . 83.6(2) yes Cu3 . Gd2 . O2 . 30.61(16) yes Cu1 . Gd2 . O2 . 87.54(16) yes Cu2 . Gd2 . O2 . 87.94(17) yes Cu4 . Gd2 . O2 . 31.78(15) yes O7 . Gd2 . O2 . 114.4(2) yes Cu3 . Gd2 . O1 . 86.80(16) yes Cu1 . Gd2 . O1 . 30.64(16) yes Cu2 . Gd2 . O1 . 31.69(15) yes Cu4 . Gd2 . O1 . 88.39(17) yes O7 . Gd2 . O1 . 67.9(2) yes Cl3 . Gd2 . O10 . 86.59(17) yes Cl3 . Gd2 . O9 . 84.92(17) yes O10 . Gd2 . O9 . 82.3(3) yes Cl3 . Gd2 . O8 . 89.97(17) yes O10 . Gd2 . O8 . 176.3(2) yes O9 . Gd2 . O8 . 98.7(2) yes Cl3 . Gd2 . O2 . 144.87(18) yes O10 . Gd2 . O2 . 114.2(2) yes O9 . Gd2 . O2 . 71.1(2) yes O8 . Gd2 . O2 . 69.5(2) yes Cl3 . Gd2 . O1 . 144.88(18) yes O10 . Gd2 . O1 . 69.4(2) yes O9 . Gd2 . O1 . 115.3(2) yes O8 . Gd2 . O1 . 113.1(2) yes O2 . Gd2 . O1 . 70.2(2) yes Cu4 . Gd1 . Cu2 . 89.04(3) yes Cu4 . Gd1 . Cu1 . 112.95(3) yes Cu2 . Gd1 . Cu1 . 52.70(3) yes Cu4 . Gd1 . Cu3 . 52.69(3) yes Cu2 . Gd1 . Cu3 . 113.62(3) yes Cu1 . Gd1 . Cu3 . 91.13(4) yes Cu4 . Gd1 . O5 . 37.68(18) yes Cu2 . Gd1 . O5 . 101.35(17) yes Cu1 . Gd1 . O5 . 146.30(16) yes Cu3 . Gd1 . O5 . 79.92(19) yes Cu4 . Gd1 . O4 . 82.57(18) yes Cu2 . Gd1 . O4 . 147.26(16) yes Cu1 . Gd1 . O4 . 102.03(18) yes Cu3 . Gd1 . O4 . 38.73(16) yes O5 . Gd1 . O4 . 91.1(3) yes Cu4 . Gd1 . O3 . 146.12(17) yes Cu2 . Gd1 . O3 . 82.70(15) yes Cu1 . Gd1 . O3 . 38.66(15) yes Cu3 . Gd1 . O3 . 101.17(18) yes O5 . Gd1 . O3 . 175.0(2) yes Cu4 . Gd1 . Cl4 . 124.07(9) yes Cu2 . Gd1 . Cl4 . 123.28(9) yes Cu1 . Gd1 . Cl4 . 122.97(9) yes Cu3 . Gd1 . Cl4 . 123.09(9) yes O5 . Gd1 . Cl4 . 88.24(19) yes Cu4 . Gd1 . O6 . 99.32(17) yes Cu2 . Gd1 . O6 . 38.14(16) yes Cu1 . Gd1 . O6 . 81.99(17) yes Cu3 . Gd1 . O6 . 145.67(16) yes O5 . Gd1 . O6 . 87.4(3) yes Cu4 . Gd1 . O2 . 30.09(16) yes Cu2 . Gd1 . O2 . 87.46(15) yes Cu1 . Gd1 . O2 . 88.56(17) yes Cu3 . Gd1 . O2 . 31.46(14) yes O5 . Gd1 . O2 . 67.0(2) yes Cu4 . Gd1 . O1 . 86.49(17) yes Cu2 . Gd1 . O1 . 31.13(16) yes Cu1 . Gd1 . O1 . 31.36(16) yes Cu3 . Gd1 . O1 . 87.90(17) yes O5 . Gd1 . O1 . 115.3(2) yes O4 . Gd1 . O3 . 86.8(3) yes O4 . Gd1 . Cl4 . 86.86(18) yes O3 . Gd1 . Cl4 . 87.13(18) yes O4 . Gd1 . O6 . 174.6(2) yes O3 . Gd1 . O6 . 94.2(2) yes Cl4 . Gd1 . O6 . 87.87(17) yes O4 . Gd1 . O2 . 69.7(2) yes O3 . Gd1 . O2 . 116.4(2) yes Cl4 . Gd1 . O2 . 144.63(19) yes O6 . Gd1 . O2 . 114.4(2) yes O4 . Gd1 . O1 . 116.4(2) yes O3 . Gd1 . O1 . 69.7(2) yes Cl4 . Gd1 . O1 . 145.0(2) yes O6 . Gd1 . O1 . 68.9(2) yes O2 . Gd1 . O1 . 70.3(2) yes Cu10 2_756 Cu9 . Gd3 . 63.66(4) yes Cu10 2_756 Cu9 . O21 . 96.7(2) yes Gd3 . Cu9 . O21 . 43.5(2) yes Cu10 2_756 Cu9 . O19 . 96.6(2) yes Gd3 . Cu9 . O19 . 107.3(2) yes O21 . Cu9 . O19 . 133.3(3) yes Cu10 2_756 Cu9 . N13 . 151.0(3) yes Gd3 . Cu9 . N13 . 136.9(2) yes O21 . Cu9 . N13 . 94.8(3) yes O19 . Cu9 . N13 . 94.7(4) yes Cu10 2_756 Cu9 . O17 . 35.3(2) yes Gd3 . Cu9 . O17 . 40.00(18) yes O21 . Cu9 . O17 . 83.1(3) yes O19 . Cu9 . O17 . 82.7(3) yes N13 . Cu9 . O17 . 173.8(4) yes Cu10 2_756 Cu9 . Cl7 . 50.56(9) yes Gd3 . Cu9 . Cl7 . 105.19(10) yes O21 . Cu9 . Cl7 . 111.7(3) yes O19 . Cu9 . Cl7 . 111.3(2) yes N13 . Cu9 . Cl7 . 100.4(3) yes O17 . Cu9 . Cl7 . 85.8(2) yes Gd3 2_756 Cu10 . Cu9 2_756 61.70(3) yes Gd3 2_756 Cu10 . Cl7 2_756 105.11(9) yes Cu9 2_756 Cu10 . Cl7 2_756 52.53(9) yes Gd3 2_756 Cu10 . O20 . 105.00(18) yes Cu9 2_756 Cu10 . O20 . 94.2(2) yes Cl7 2_756 Cu10 . O20 . 111.0(2) yes Gd3 2_756 Cu10 . O18 . 44.2(2) yes Cu9 2_756 Cu10 . O18 . 95.4(2) yes Cl7 2_756 Cu10 . O18 . 110.8(2) yes O20 . Cu10 . O18 . 133.6(3) yes Gd3 2_756 Cu10 . N14 . 137.7(3) yes Cu9 2_756 Cu10 . N14 . 151.7(3) yes Cl7 2_756 Cu10 . N14 . 99.2(3) yes O20 . Cu10 . N14 . 97.7(3) yes O18 . Cu10 . N14 . 94.9(3) yes Gd3 2_756 Cu10 . O22 . 97.12(14) yes Cu9 2_756 Cu10 . O22 . 155.44(17) yes Cl7 2_756 Cu10 . O22 . 151.9(2) yes O20 . Cu10 . O22 . 78.8(3) yes O18 . Cu10 . O22 . 74.0(2) yes Gd3 2_756 Cu10 . O17 2_756 39.08(18) yes Cu9 2_756 Cu10 . O17 2_756 33.8(2) yes Cl7 2_756 Cu10 . O17 2_756 86.3(2) yes O20 . Cu10 . O17 2_756 80.5(3) yes O18 . Cu10 . O17 2_756 82.8(3) yes N14 . Cu10 . O22 . 52.8(3) yes N14 . Cu10 . O17 2_756 174.5(4) yes O22 . Cu10 . O17 2_756 121.7(3) yes O23 . Cu12 . O22 . 74.3(3) yes O23 . Cu12 . N15 . 92.3(3) yes O22 . Cu12 . N15 . 162.2(4) yes O23 . Cu12 . N16 . 164.0(4) yes O22 . Cu12 . N16 . 94.2(3) yes N15 . Cu12 . N16 . 96.5(4) yes O23 . Cu12 . O18 . 111.9(3) yes O22 . Cu12 . O18 . 74.3(3) yes N15 . Cu12 . O18 . 100.9(3) yes N16 . Cu12 . O18 . 53.4(3) yes O23 . Cu12 . Gd3 2_756 89.6(2) yes O22 . Cu12 . Gd3 2_756 91.0(2) yes N15 . Cu12 . Gd3 2_756 77.0(3) yes N16 . Cu12 . Gd3 2_756 79.5(3) yes O18 . Cu12 . Gd3 2_756 33.51(16) yes O23 . Cu12 . Cu11 . 37.3(2) yes O22 . Cu12 . Cu11 . 37.0(2) yes N15 . Cu12 . Cu11 . 129.1(3) yes N16 . Cu12 . Cu11 . 130.7(2) yes O18 . Cu12 . Cu11 . 95.08(14) yes O23 . Cu12 . Cl9 . 93.9(3) yes O22 . Cu12 . Cl9 . 92.7(2) yes N15 . Cu12 . Cl9 . 99.9(3) yes N16 . Cu12 . Cl9 . 97.7(3) yes O18 . Cu12 . Cl9 . 146.0(2) yes Gd3 2_756 Cu12 . Cu11 . 92.12(4) yes Gd3 2_756 Cu12 . Cl9 . 175.47(10) yes Cu11 . Cu12 . Cl9 . 92.40(10) yes Cu12 . Cu11 . O24 . 89.36(16) yes Cu12 . Cu11 . O23 . 37.3(2) yes O24 . Cu11 . O23 . 92.9(3) yes Cu12 . Cu11 . O22 . 37.18(19) yes O24 . Cu11 . O22 . 88.9(3) yes O23 . Cu11 . O22 . 74.4(3) yes Cu12 . Cu11 . N17 . 132.6(3) yes O24 . Cu11 . N17 . 97.2(3) yes O23 . Cu11 . N17 . 165.8(3) yes O22 . Cu11 . N17 . 95.8(3) yes Cu12 . Cu11 . N18 . 129.4(2) yes O24 . Cu11 . N18 . 100.5(3) yes O23 . Cu11 . N18 . 92.3(3) yes O22 . Cu11 . N18 . 164.2(3) yes N17 . Cu11 . N18 . 95.6(4) yes Cu12 . Cu11 . O20 . 99.89(14) yes O24 . Cu11 . O20 . 145.6(2) yes O23 . Cu11 . O20 . 114.5(2) yes O22 . Cu11 . O20 . 79.6(3) yes N17 . Cu11 . O20 . 52.7(3) yes N18 . Cu11 . O20 . 98.9(3) yes Cu9 . Cl7 . Cu10 2_756 76.91(11) yes _iucr_refine_instruction_details_constraints ; # # Punched on 27/01/11 at 17:01:09 # #LIST 12 BLOCK SCALE X'S, U'S RIDE C ( 1,X'S) H ( 1,X'S) RIDE C ( 2,X'S) H ( 2,X'S) RIDE C ( 3,X'S) H ( 3,X'S) RIDE C ( 4,X'S) H ( 4,X'S) RIDE C ( 6,X'S) H ( 6,X'S) RIDE C ( 7,X'S) H ( 7,X'S) RIDE C ( 8,X'S) H ( 8,X'S) RIDE C ( 9,X'S) H ( 9,X'S) RIDE C ( 11,X'S) H ( 11,X'S) RIDE C ( 12,X'S) H ( 12,X'S) RIDE C ( 13,X'S) H ( 13,X'S) RIDE C ( 14,X'S) H ( 14,X'S) RIDE C ( 16,X'S) H ( 16,X'S) RIDE C ( 17,X'S) H ( 17,X'S) RIDE C ( 18,X'S) H ( 18,X'S) RIDE C ( 19,X'S) H ( 19,X'S) RIDE C ( 21,X'S) H ( 21,X'S) RIDE C ( 22,X'S) H ( 22,X'S) RIDE C ( 23,X'S) H ( 23,X'S) RIDE C ( 24,X'S) H ( 24,X'S) RIDE C ( 26,X'S) H ( 26,X'S) RIDE C ( 27,X'S) H ( 27,X'S) RIDE C ( 28,X'S) H ( 28,X'S) RIDE C ( 29,X'S) H ( 29,X'S) RIDE C ( 31,X'S) H ( 31,X'S) RIDE C ( 32,X'S) H ( 32,X'S) RIDE C ( 33,X'S) H ( 33,X'S) RIDE C ( 34,X'S) H ( 34,X'S) RIDE C ( 36,X'S) H ( 36,X'S) RIDE C ( 37,X'S) H ( 37,X'S) RIDE C ( 38,X'S) H ( 38,X'S) RIDE C ( 39,X'S) H ( 39,X'S) RIDE C ( 41,X'S) H ( 41,X'S) RIDE C ( 42,X'S) H ( 42,X'S) RIDE C ( 43,X'S) H ( 43,X'S) RIDE C ( 44,X'S) H ( 44,X'S) RIDE C ( 46,X'S) H ( 46,X'S) RIDE C ( 47,X'S) H ( 47,X'S) RIDE C ( 48,X'S) H ( 48,X'S) RIDE C ( 49,X'S) H ( 49,X'S) RIDE C ( 51,X'S) H ( 51,X'S) RIDE C ( 52,X'S) H ( 52,X'S) RIDE C ( 53,X'S) H ( 53,X'S) RIDE C ( 54,X'S) H ( 54,X'S) RIDE C ( 56,X'S) H ( 56,X'S) RIDE C ( 57,X'S) H ( 57,X'S) RIDE C ( 58,X'S) H ( 58,X'S) RIDE C ( 59,X'S) H ( 59,X'S) RIDE C ( 61,X'S) H ( 61,X'S) RIDE C ( 62,X'S) H ( 62,X'S) RIDE C ( 63,X'S) H ( 63,X'S) RIDE C ( 64,X'S) H ( 64,X'S) RIDE C ( 66,X'S) H ( 66,X'S) RIDE C ( 67,X'S) H ( 67,X'S) RIDE C ( 68,X'S) H ( 68,X'S) RIDE C ( 69,X'S) H ( 69,X'S) RIDE C ( 71,X'S) H ( 71,X'S) RIDE C ( 72,X'S) H ( 72,X'S) RIDE C ( 73,X'S) H ( 73,X'S) RIDE C ( 74,X'S) H ( 74,X'S) RIDE C ( 76,X'S) H ( 76,X'S) RIDE C ( 77,X'S) H ( 77,X'S) RIDE C ( 78,X'S) H ( 78,X'S) RIDE C ( 79,X'S) H ( 79,X'S) RIDE C ( 81,X'S) H ( 81,X'S) RIDE C ( 82,X'S) H ( 82,X'S) RIDE C ( 83,X'S) H ( 83,X'S) RIDE C ( 84,X'S) H ( 84,X'S) RIDE C ( 86,X'S) H ( 86,X'S) RIDE C ( 87,X'S) H ( 87,X'S) RIDE C ( 88,X'S) H ( 88,X'S) RIDE C ( 89,X'S) H ( 89,X'S) RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S) RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S) RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S) END ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.040 -0.049 -0.045 4598 557 ' ' _platon_squeeze_details ; ; # Attachment 'CuTb-revised.cif' data_CuTb _database_code_depnum_ccdc_archive 'CCDC 803520' #TrackingRef 'CuTb-revised.cif' _audit_creation_date 11-02-01 _audit_creation_method CRYSTALS_ver_14.11 _oxford_structure_analysis_title sad _chemical_name_systematic ? _chemical_melting_point ? _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_related_literature # Not in version 2.3.1 ############################################################### # Essential references (e.g. to the origin of the material studied, related # structural studies, and to information supporting the reported structure) # should be cited in this section, with appropriate very brief explanatory # text, for example `The synthesis of the complex is described by Jones # (2001). The anhydrous complex has essentially the same coordination # geometry (Smith, 2003).' In addition, all references included in the # supplementary materials, but not elsewhere in the published article, # should be given here. The simple text `For related literature, see:...' # may be used, but further details should be provided in the Comment # section, which forms part of the supplementary material. ############################################################### ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fig. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # Hand-made tables can be put in the cif. The number of columns # is set in the loop header. # The contants of each column can either be a piece of text # without any spaces (eg a number) or other text enclosed in " " # Remove the leading # in the following example #geom_extra_table_head_A #; #Table 2. #Molecular parameters deviating most from MOGUL averages #; # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 #_geom_extra_tableA_col_4 # #Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" #N5-C6-C4 129 124 "7 (\%)" #C3-O10-C2 105 109 "2 (\%)" #C6-O7 1.25 1.22 ".02 (\%A)" # _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif _cell_length_a 16.717(3) _cell_length_b 19.241(4) _cell_length_c 45.634(9) _cell_angle_alpha 90 _cell_angle_beta 96.53(3) _cell_angle_gamma 90 _cell_volume 14583(5) _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x+1/2,-y+1/2,z+1/2 -x+1/2,y+1/2,-z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Tb -0.1723 4.1537 25.8976 2.2426 18.2185 0.1961 14.3167 12.6648 2.9535 115.3620 3.5822 'International Tables Vol C 4.2.6.8 and 6.1.1.4' C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 6 # Given Formula = C115 Cl7 Cu12 O2 Tb3 # Dc = 1.32 Fooo = 6528.00 Mu = 33.05 M = 2900.76 # Found Formula = C90 H78 Cl9 Cu12 N18 O24 Tb3 # Dc = 1.53 FOOO = 6528.00 Mu = 33.65 M = 3354.12 _chemical_formula_sum 'C60 H70.6 Cl6 Cu8 N12 O25.3 Tb2' _chemical_formula_moiety 'C60 H52 Cl6 Cu8 N12 O16 Tb2,(H2 O)9.3' _chemical_compound_source ? _chemical_formula_weight 2403.60 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 293 _exptl_crystal_description block _exptl_crystal_colour 'dark green' _exptl_crystal_size_min 0.050 _exptl_crystal_size_mid 0.080 _exptl_crystal_size_max 0.100 _exptl_crystal_density_diffrn 1.639 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 7086 _exptl_absorpt_coefficient_mu 3.365 # Sheldrick geometric approximatio 0.76 0.85 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.76 _exptl_absorpt_correction_T_max 0.85 # For a Kappa CCD, set Tmin to 1.0 and # Tmax to the ratio of max:min frame scales in scale_all.log _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 293 _diffrn_reflns_number 100517 _reflns_number_total 25626 _diffrn_reflns_av_R_equivalents 0.089 # Number of reflections without Friedels Law is 25626 # Number of reflections with Friedels Law is 25626 # Theoretical number of reflections is about 28494 _diffrn_reflns_theta_min 0.898 _diffrn_reflns_theta_max 25.944 _diffrn_measured_fraction_theta_max 0.899 _diffrn_reflns_theta_full 25.944 _diffrn_measured_fraction_theta_full 0.899 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 56 _reflns_limit_h_min -20 _reflns_limit_h_max 20 _reflns_limit_k_min 0 _reflns_limit_k_max 23 _reflns_limit_l_min 0 _reflns_limit_l_max 56 _oxford_diffrn_Wilson_B_factor 3.52 _oxford_diffrn_Wilson_scale 106.40 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -3.13 _refine_diff_density_max 2.25 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 25509 _refine_ls_number_restraints 6 _refine_ls_number_parameters 1406 _oxford_refine_ls_R_factor_ref 0.1081 _refine_ls_wR_factor_ref 0.1817 _refine_ls_goodness_of_fit_ref 1.0283 _refine_ls_shift/su_max 0.0021767 _refine_ls_shift/su_mean 0.0000348 # The values computed from all data _oxford_reflns_number_all 25509 _refine_ls_R_factor_all 0.1081 _refine_ls_wR_factor_all 0.1817 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 14273 _refine_ls_R_factor_gt 0.0659 _refine_ls_wR_factor_gt 0.1227 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 26.5 33.1 10.8 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. (1999). J. App. Cryst. 32, 115-119. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Cu1 Cu 0.55210(11) -0.06927(9) 0.22825(4) 0.0436 1.0000 Uani . . . . . . Cu2 Cu 0.48045(11) -0.04690(9) 0.28571(3) 0.0440 1.0000 Uani . . . . . . Cu3 Cu 0.51772(11) 0.16981(9) 0.20589(3) 0.0424 1.0000 Uani . . . . . . Cu4 Cu 0.44829(11) 0.19208(9) 0.26386(4) 0.0461 1.0000 Uani . . . . . . Cu5 Cu 0.50467(12) 0.01585(9) 0.14922(4) 0.0487 1.0000 Uani . . . . . . Cu6 Cu 0.67497(12) 0.04488(10) 0.18404(4) 0.0499 1.0000 Uani . . . . . . Cu7 Cu 0.31356(11) 0.08045(10) 0.30548(4) 0.0506 1.0000 Uani . . . . . . Cu8 Cu 0.48292(12) 0.10216(10) 0.34217(4) 0.0493 1.0000 Uani . . . . . . Cu9 Cu 0.86332(11) -0.01407(10) 0.53065(4) 0.0486 1.0000 Uani . . . . . . Cu10 Cu 1.00623(12) 0.12490(9) 0.46787(4) 0.0490 1.0000 Uani . . . . . . Cu11 Cu 0.78300(12) 0.11907(10) 0.47184(4) 0.0499 1.0000 Uani . . . . . . Cu12 Cu 0.87308(12) 0.19164(10) 0.52808(4) 0.0519 1.0000 Uani . . . . . . Tb1 Tb 0.39497(4) 0.04360(3) 0.226046(13) 0.0354 1.0000 Uani . . . . . . Tb2 Tb 0.60309(4) 0.07886(3) 0.265813(13) 0.0370 1.0000 Uani . . . . . . Tb3 Tb 0.94257(4) -0.04331(4) 0.467225(13) 0.0385 1.0000 Uani . . . . . . Cl1 Cl 0.5182(3) -0.1559(2) 0.26420(9) 0.0595 1.0000 Uani . . . . . . Cl2 Cl 0.4874(3) 0.27879(19) 0.22871(9) 0.0585 1.0000 Uani . . . . . . Cl3 Cl 0.7497(3) 0.1028(2) 0.29275(10) 0.0683 1.0000 Uani . . . . . . Cl4 Cl 0.2487(3) 0.0182(2) 0.19981(11) 0.0754 1.0000 Uani . . . . . . Cl5 Cl 0.5580(3) -0.0032(2) 0.10020(9) 0.0759 1.0000 Uani . . . . . . Cl6 Cl 0.4256(4) 0.1197(3) 0.39054(10) 0.0858 1.0000 Uani . . . . . . Cl7 Cl 0.8714(4) -0.1232(3) 0.55703(13) 0.0939 1.0000 Uani . . . . . . Cl8 Cl 0.8600(3) -0.1036(2) 0.42164(9) 0.0716 1.0000 Uani . . . . . . Cl9 Cl 0.7677(3) 0.2847(3) 0.52925(11) 0.0840 1.0000 Uani . . . . . . C1 C 0.6126(11) -0.1986(8) 0.2037(4) 0.0677 1.0000 Uani . . . . . . C2 C 0.6344(12) -0.2377(10) 0.1828(5) 0.0839 1.0000 Uani . . . . . . C3 C 0.6458(15) -0.2074(10) 0.1549(5) 0.0961 1.0000 Uani . . . . . . C4 C 0.6342(11) -0.1368(10) 0.1522(4) 0.0687 1.0000 Uani . . . . . . C5 C 0.6108(10) -0.0998(8) 0.1757(3) 0.0530 1.0000 Uani . . . . . . C6 C 0.5510(11) 0.2720(7) 0.1605(3) 0.0578 1.0000 Uani . . . . . . C7 C 0.5760(13) 0.2923(10) 0.1346(4) 0.0806 1.0000 Uani . . . . . . C8 C 0.6021(14) 0.2429(10) 0.1170(4) 0.0808 1.0000 Uani . . . . . . C9 C 0.6021(13) 0.1734(10) 0.1248(4) 0.0786 1.0000 Uani . . . . . . C10 C 0.5779(10) 0.1574(8) 0.1520(3) 0.0510 1.0000 Uani . . . . . . C11 C 0.3999(11) 0.3208(10) 0.2903(4) 0.0655 1.0000 Uani . . . . . . C12 C 0.3703(13) 0.3635(11) 0.3102(5) 0.0833 1.0000 Uani . . . . . . C13 C 0.3509(14) 0.3274(13) 0.3358(5) 0.1025 1.0000 Uani . . . . . . C14 C 0.3585(12) 0.2577(10) 0.3401(4) 0.0760 1.0000 Uani . . . . . . C15 C 0.3833(10) 0.2218(9) 0.3157(4) 0.0577 1.0000 Uani . . . . . . C16 C 0.4441(12) -0.1511(9) 0.3293(4) 0.0738 1.0000 Uani . . . . . . C17 C 0.4068(16) -0.1746(11) 0.3523(5) 0.0992 1.0000 Uani . . . . . . C18 C 0.3620(15) -0.1281(12) 0.3668(4) 0.0889 1.0000 Uani . . . . . . C19 C 0.3624(14) -0.0590(11) 0.3598(4) 0.0859 1.0000 Uani . . . . . . C20 C 0.4039(10) -0.0378(9) 0.3364(3) 0.0555 1.0000 Uani . . . . . . C21 C 0.4091(11) -0.1059(9) 0.1261(4) 0.0708 1.0000 Uani . . . . . . C22 C 0.3657(13) -0.1660(12) 0.1284(5) 0.0943 1.0000 Uani . . . . . . C23 C 0.3534(12) -0.1895(11) 0.1563(4) 0.0821 1.0000 Uani . . . . . . C24 C 0.3764(11) -0.1487(8) 0.1809(3) 0.0603 1.0000 Uani . . . . . . C25 C 0.4176(9) -0.0882(8) 0.1771(3) 0.0514 1.0000 Uani . . . . . . C26 C 0.3761(13) 0.0828(10) 0.1087(4) 0.0783 1.0000 Uani . . . . . . C27 C 0.3080(12) 0.1168(11) 0.1020(4) 0.0747 1.0000 Uani . . . . . . C28 C 0.2755(12) 0.1529(11) 0.1224(5) 0.0819 1.0000 Uani . . . . . . C29 C 0.3121(11) 0.1527(9) 0.1513(4) 0.0683 1.0000 Uani . . . . . . C30 C 0.3819(10) 0.1136(8) 0.1578(4) 0.0569 1.0000 Uani . . . . . . C31 C 0.8291(10) -0.0289(11) 0.2025(4) 0.0737 1.0000 Uani . . . . . . C32 C 0.8828(13) -0.0629(13) 0.2205(7) 0.1063 1.0000 Uani . . . . . . C33 C 0.8594(15) -0.0829(13) 0.2484(7) 0.1078 1.0000 Uani . . . . . . C34 C 0.7865(11) -0.0678(9) 0.2553(5) 0.0729 1.0000 Uani . . . . . . C35 C 0.7317(9) -0.0301(8) 0.2353(4) 0.0539 1.0000 Uani . . . . . . C36 C 0.7964(13) 0.1592(11) 0.1816(6) 0.0989 1.0000 Uani . . . . . . C37 C 0.8319(14) 0.2187(13) 0.1897(5) 0.1045 1.0000 Uani . . . . . . C38 C 0.7964(14) 0.2577(11) 0.2121(5) 0.0929 1.0000 Uani . . . . . . C39 C 0.7335(11) 0.2316(10) 0.2248(4) 0.0698 1.0000 Uani . . . . . . C40 C 0.7001(8) 0.1671(6) 0.2153(3) 0.0423 1.0000 Uani . . . . . . C41 C 0.5682(10) 0.2270(9) 0.3664(3) 0.0598 1.0000 Uani . . . . . . C42 C 0.6121(11) 0.2853(8) 0.3662(4) 0.0680 1.0000 Uani . . . . . . C43 C 0.6408(12) 0.3050(9) 0.3398(4) 0.0713 1.0000 Uani . . . . . . C44 C 0.6245(10) 0.2659(8) 0.3157(4) 0.0590 1.0000 Uani . . . . . . C45 C 0.5792(9) 0.2065(7) 0.3169(3) 0.0487 1.0000 Uani . . . . . . C46 C 0.5983(11) 0.0201(10) 0.3839(3) 0.0674 1.0000 Uani . . . . . . C47 C 0.6574(14) -0.0247(10) 0.3911(4) 0.0868 1.0000 Uani . . . . . . C48 C 0.6926(13) -0.0576(12) 0.3702(4) 0.0872 1.0000 Uani . . . . . . C49 C 0.6675(11) -0.0461(10) 0.3404(4) 0.0714 1.0000 Uani . . . . . . C50 C 0.6053(9) 0.0007(8) 0.3340(3) 0.0500 1.0000 Uani . . . . . . C51 C 0.1644(12) 0.1597(11) 0.2870(4) 0.0800 1.0000 Uani . . . . . . C52 C 0.1154(13) 0.1950(13) 0.2671(6) 0.1006 1.0000 Uani . . . . . . C53 C 0.1404(14) 0.2109(11) 0.2388(6) 0.0948 1.0000 Uani . . . . . . C54 C 0.2135(12) 0.1930(10) 0.2333(4) 0.0770 1.0000 Uani . . . . . . C55 C 0.2668(9) 0.1569(7) 0.2544(3) 0.0473 1.0000 Uani . . . . . . C56 C 0.1878(12) -0.0288(11) 0.3021(3) 0.0760 1.0000 Uani . . . . . . C57 C 0.1577(13) -0.0933(11) 0.2961(4) 0.0812 1.0000 Uani . . . . . . C58 C 0.2007(13) -0.1362(10) 0.2786(4) 0.0826 1.0000 Uani . . . . . . C59 C 0.2669(11) -0.1120(10) 0.2682(3) 0.0631 1.0000 Uani . . . . . . C60 C 0.2954(8) -0.0447(8) 0.2754(3) 0.0429 1.0000 Uani . . . . . . C61 C 0.7113(11) -0.0118(11) 0.5579(4) 0.0693 1.0000 Uani . . . . . . C62 C 0.6422(10) 0.0169(11) 0.5651(4) 0.0648 1.0000 Uani . . . . . . C63 C 0.6244(10) 0.0854(12) 0.5563(4) 0.0757 1.0000 Uani . . . . . . C64 C 0.6732(10) 0.1210(10) 0.5408(4) 0.0643 1.0000 Uani . . . . . . C65 C 0.7431(9) 0.0879(8) 0.5321(3) 0.0482 1.0000 Uani . . . . . . C66 C 0.9967(14) 0.2571(9) 0.4367(4) 0.0859 1.0000 Uani . . . . . . C67 C 0.9636(16) 0.3214(12) 0.4305(6) 0.1249 1.0000 Uani . . . . . . C68 C 0.8948(16) 0.3428(12) 0.4421(5) 0.1048 1.0000 Uani . . . . . . C69 C 0.8628(13) 0.3008(11) 0.4611(4) 0.0803 1.0000 Uani . . . . . . C70 C 0.8967(11) 0.2326(8) 0.4662(3) 0.0576 1.0000 Uani . . . . . . C71 C 0.8588(12) 0.1972(10) 0.5920(3) 0.0686 1.0000 Uani . . . . . . C72 C 0.8576(15) 0.1706(11) 0.6199(4) 0.0921 1.0000 Uani . . . . . . C73 C 0.8856(15) 0.1055(11) 0.6257(4) 0.0905 1.0000 Uani . . . . . . C74 C 0.9171(11) 0.0679(10) 0.6038(4) 0.0685 1.0000 Uani . . . . . . C75 C 0.9135(10) 0.0963(8) 0.5761(3) 0.0491 1.0000 Uani . . . . . . C76 C 0.9759(14) 0.3137(10) 0.5427(4) 0.0798 1.0000 Uani . . . . . . C77 C 1.0465(14) 0.3517(11) 0.5438(5) 0.0860 1.0000 Uani . . . . . . C78 C 1.1136(16) 0.3211(11) 0.5334(6) 0.1099 1.0000 Uani . . . . . . C79 C 1.1101(11) 0.2569(9) 0.5244(5) 0.0741 1.0000 Uani . . . . . . C80 C 1.0383(10) 0.2195(8) 0.5229(3) 0.0532 1.0000 Uani . . . . . . C81 C 0.7439(10) 0.1482(9) 0.4070(4) 0.0627 1.0000 Uani . . . . . . C82 C 0.7541(11) 0.1397(9) 0.3784(3) 0.0637 1.0000 Uani . . . . . . C83 C 0.8236(11) 0.1053(9) 0.3713(3) 0.0642 1.0000 Uani . . . . . . C84 C 0.8773(11) 0.0795(9) 0.3937(3) 0.0668 1.0000 Uani . . . . . . C85 C 0.8633(9) 0.0879(7) 0.4223(3) 0.0425 1.0000 Uani . . . . . . C86 C 0.6252(11) 0.0470(11) 0.4633(4) 0.0736 1.0000 Uani . . . . . . C87 C 0.5763(14) -0.0067(15) 0.4647(6) 0.1092 1.0000 Uani . . . . . . C88 C 0.6062(15) -0.0741(14) 0.4731(6) 0.1176 1.0000 Uani . . . . . . C89 C 0.6915(11) -0.0789(11) 0.4788(4) 0.0806 1.0000 Uani . . . . . . C90 C 0.7389(9) -0.0221(8) 0.4768(3) 0.0451 1.0000 Uani . . . . . . O1 O 0.5089(5) -0.0039(5) 0.25132(18) 0.0387 1.0000 Uani . . . . . . O2 O 0.4902(5) 0.1270(4) 0.23991(17) 0.0352 1.0000 Uani . . . . . . O3 O 0.4428(6) -0.0485(5) 0.19980(19) 0.0434 1.0000 Uani . . . . . . O4 O 0.4177(6) 0.1103(5) 0.18562(19) 0.0444 1.0000 Uani . . . . . . O5 O 0.3377(6) 0.1368(5) 0.2500(2) 0.0459 1.0000 Uani . . . . . . O6 O 0.3602(5) -0.0211(5) 0.26605(19) 0.0425 1.0000 Uani . . . . . . O7 O 0.6599(6) -0.0143(5) 0.2414(2) 0.0446 1.0000 Uani . . . . . . O8 O 0.6389(6) 0.1416(5) 0.22563(19) 0.0442 1.0000 Uani . . . . . . O9 O 0.5557(6) 0.1677(5) 0.29378(19) 0.0450 1.0000 Uani . . . . . . O10 O 0.5732(6) 0.0136(5) 0.30641(19) 0.0462 1.0000 Uani . . . . . . O11 O 0.5977(6) -0.0309(5) 0.17357(19) 0.0445 1.0000 Uani . . . . . . O12 O 0.5819(6) 0.0922(5) 0.1621(2) 0.0511 1.0000 Uani . . . . . . O13 O 0.3930(6) 0.1527(5) 0.3178(2) 0.0530 1.0000 Uani . . . . . . O14 O 0.4039(6) 0.0282(6) 0.3276(2) 0.0544 1.0000 Uani . . . . . . O15 O 0.7306(13) 0.0229(9) 0.1344(4) 0.1544 1.0000 Uani . U . . . . O16 O 0.2488(13) 0.1015(9) 0.3540(4) 0.1546 1.0000 Uani . U . . . . O17 O 0.9607(5) -0.0378(5) 0.51702(17) 0.0412 1.0000 Uani . . . . . . O18 O 1.0327(6) 0.1540(5) 0.5131(2) 0.0510 1.0000 Uani . . . . . . O19 O 0.9396(6) 0.0624(5) 0.55374(18) 0.0493 1.0000 Uani . . . . . . O20 O 0.9132(6) 0.0644(5) 0.4446(2) 0.0527 1.0000 Uani . . . . . . O21 O 0.8174(6) -0.0234(5) 0.48514(19) 0.0474 1.0000 Uani . . . . . . O22 O 0.8657(6) 0.1877(5) 0.48406(19) 0.0459 1.0000 Uani . . . . . . O23 O 0.7934(6) 0.1170(5) 0.5157(2) 0.0508 1.0000 Uani . . . . . . O24 O 0.6758(11) 0.2154(9) 0.4718(4) 0.1345 1.0000 Uani . . . . . . N1 N 0.5980(7) -0.1294(6) 0.2004(3) 0.0479 1.0000 Uani . . . . . . N2 N 0.5524(8) 0.2045(6) 0.1698(2) 0.0477 1.0000 Uani . . . . . . N3 N 0.4046(8) 0.2517(6) 0.2918(2) 0.0489 1.0000 Uani . . . . . . N4 N 0.4411(8) -0.0831(7) 0.3209(3) 0.0518 1.0000 Uani . . . . . . N5 N 0.4348(7) -0.0668(6) 0.1505(2) 0.0432 1.0000 Uani . . . . . . N6 N 0.4144(8) 0.0785(7) 0.1371(2) 0.0545 1.0000 Uani . . . . . . N7 N 0.7541(7) -0.0127(7) 0.2088(3) 0.0546 1.0000 Uani . . . . . . N8 N 0.7318(8) 0.1315(7) 0.1946(3) 0.0541 1.0000 Uani . . . . . . N9 N 0.5523(7) 0.1861(6) 0.3430(2) 0.0453 1.0000 Uani . . . . . . N10 N 0.5692(8) 0.0357(7) 0.3548(2) 0.0530 1.0000 Uani . . . . . . N11 N 0.2412(8) 0.1410(7) 0.2807(3) 0.0565 1.0000 Uani . . . . . . N12 N 0.2574(8) -0.0050(7) 0.2926(3) 0.0539 1.0000 Uani . . . . . . N13 N 0.7636(7) 0.0227(7) 0.5418(2) 0.0506 1.0000 Uani . . . . . . N14 N 0.9644(9) 0.2140(7) 0.4544(3) 0.0602 1.0000 Uani . . . . . . N15 N 0.8841(9) 0.1593(8) 0.5708(3) 0.0611 1.0000 Uani . . . . . . N16 N 0.9721(9) 0.2471(7) 0.5318(3) 0.0569 1.0000 Uani . . . . . . N17 N 0.7957(8) 0.1207(7) 0.4295(3) 0.0547 1.0000 Uani . . . . . . N18 N 0.7070(8) 0.0417(8) 0.4693(3) 0.0597 1.0000 Uani . . . . . . H1 H 0.6057 -0.2200 0.2216 0.0769 1.0000 Uiso R . . . . . H2 H 0.6449 -0.2848 0.1855 0.0910 1.0000 Uiso R . . . . . H3 H 0.6583 -0.2337 0.1387 0.0950 1.0000 Uiso R . . . . . H4 H 0.6438 -0.1139 0.1348 0.0821 1.0000 Uiso R . . . . . H6 H 0.5336 0.3053 0.1730 0.0849 1.0000 Uiso R . . . . . H7 H 0.5760 0.3392 0.1295 0.0880 1.0000 Uiso R . . . . . H8 H 0.6161 0.2555 0.0985 0.1010 1.0000 Uiso R . . . . . H9 H 0.6181 0.1391 0.1123 0.0930 1.0000 Uiso R . . . . . H11 H 0.4151 0.3433 0.2736 0.0850 1.0000 Uiso R . . . . . H12 H 0.3638 0.4114 0.3080 0.1060 1.0000 Uiso R . . . . . H13 H 0.3325 0.3529 0.3510 0.0971 1.0000 Uiso R . . . . . H14 H 0.3452 0.2345 0.3569 0.0949 1.0000 Uiso R . . . . . H16 H 0.4721 -0.1822 0.3184 0.0920 1.0000 Uiso R . . . . . H17 H 0.4112 -0.2211 0.3581 0.1079 1.0000 Uiso R . . . . . H18 H 0.3307 -0.1437 0.3812 0.1130 1.0000 Uiso R . . . . . H19 H 0.3356 -0.0268 0.3706 0.0929 1.0000 Uiso R . . . . . H21 H 0.4171 -0.0895 0.1075 0.0768 1.0000 Uiso R . . . . . H22 H 0.3488 -0.1919 0.1115 0.0860 1.0000 Uiso R . . . . . H23 H 0.3306 -0.2332 0.1584 0.0820 1.0000 Uiso R . . . . . H24 H 0.3651 -0.1636 0.1996 0.0699 1.0000 Uiso R . . . . . H26 H 0.3988 0.0592 0.0938 0.0860 1.0000 Uiso R . . . . . H27 H 0.2833 0.1201 0.0826 0.0941 1.0000 Uiso R . . . . . H28 H 0.2270 0.1776 0.1182 0.0920 1.0000 Uiso R . . . . . H29 H 0.2905 0.1766 0.1664 0.0829 1.0000 Uiso R . . . . . H31 H 0.8424 -0.0148 0.1841 0.1049 1.0000 Uiso R . . . . . H32 H 0.9334 -0.0731 0.2146 0.1219 1.0000 Uiso R . . . . . H33 H 0.8961 -0.1090 0.2609 0.1219 1.0000 Uiso R . . . . . H34 H 0.7726 -0.0818 0.2737 0.1019 1.0000 Uiso R . . . . . H36 H 0.8157 0.1349 0.1661 0.1180 1.0000 Uiso R . . . . . H37 H 0.8750 0.2366 0.1806 0.1460 1.0000 Uiso R . . . . . H38 H 0.8180 0.3009 0.2181 0.1060 1.0000 Uiso R . . . . . H39 H 0.7128 0.2553 0.2401 0.0829 1.0000 Uiso R . . . . . H41 H 0.5481 0.2140 0.3840 0.0790 1.0000 Uiso R . . . . . H42 H 0.6223 0.3129 0.3831 0.0949 1.0000 Uiso R . . . . . H43 H 0.6721 0.3450 0.3392 0.0859 1.0000 Uiso R . . . . . H44 H 0.6437 0.2789 0.2980 0.0790 1.0000 Uiso R . . . . . H46 H 0.5748 0.0435 0.3987 0.0949 1.0000 Uiso R . . . . . H47 H 0.6746 -0.0336 0.4109 0.1080 1.0000 Uiso R . . . . . H48 H 0.7343 -0.0894 0.3751 0.1069 1.0000 Uiso R . . . . . H49 H 0.6900 -0.0701 0.3257 0.0900 1.0000 Uiso R . . . . . H51 H 0.1473 0.1492 0.3052 0.0920 1.0000 Uiso R . . . . . H52 H 0.0637 0.2071 0.2714 0.0969 1.0000 Uiso R . . . . . H53 H 0.1070 0.2375 0.2253 0.1040 1.0000 Uiso R . . . . . H54 H 0.2304 0.2039 0.2150 0.0820 1.0000 Uiso R . . . . . H56 H 0.1607 -0.0008 0.3144 0.0950 1.0000 Uiso R . . . . . H57 H 0.1094 -0.1085 0.3025 0.0940 1.0000 Uiso R . . . . . H58 H 0.1821 -0.1809 0.2738 0.0910 1.0000 Uiso R . . . . . H59 H 0.2940 -0.1395 0.2556 0.0799 1.0000 Uiso R . . . . . H61 H 0.7253 -0.0561 0.5650 0.0749 1.0000 Uiso R . . . . . H62 H 0.6072 -0.0081 0.5757 0.0900 1.0000 Uiso R . . . . . H63 H 0.5780 0.1067 0.5618 0.0829 1.0000 Uiso R . . . . . H64 H 0.6612 0.1663 0.5345 0.0780 1.0000 Uiso R . . . . . H66 H 1.0422 0.2428 0.4280 0.0949 1.0000 Uiso R . . . . . H67 H 0.9871 0.3515 0.4179 0.1010 1.0000 Uiso R . . . . . H68 H 0.8712 0.3861 0.4376 0.1110 1.0000 Uiso R . . . . . H69 H 0.8170 0.3147 0.4699 0.0899 1.0000 Uiso R . . . . . H71 H 0.8390 0.2419 0.5881 0.0900 1.0000 Uiso R . . . . . H72 H 0.8381 0.1974 0.6345 0.0899 1.0000 Uiso R . . . . . H73 H 0.8845 0.0861 0.6445 0.1000 1.0000 Uiso R . . . . . H74 H 0.9374 0.0232 0.6074 0.0829 1.0000 Uiso R . . . . . H76 H 0.9290 0.3333 0.5487 0.0929 1.0000 Uiso R . . . . . H77 H 1.0480 0.3971 0.5508 0.1020 1.0000 Uiso R . . . . . H78 H 1.1617 0.3464 0.5342 0.0961 1.0000 Uiso R . . . . . H79 H 1.1565 0.2367 0.5182 0.0830 1.0000 Uiso R . . . . . H81 H 0.6981 0.1725 0.4116 0.0830 1.0000 Uiso R . . . . . H82 H 0.7174 0.1585 0.3632 0.0889 1.0000 Uiso R . . . . . H83 H 0.8334 0.0988 0.3517 0.0938 1.0000 Uiso R . . . . . H84 H 0.9257 0.0583 0.3897 0.0840 1.0000 Uiso R . . . . . H86 H 0.6025 0.0897 0.4573 0.0880 1.0000 Uiso R . . . . . H87 H 0.5200 -0.0009 0.4613 0.1070 1.0000 Uiso R . . . . . H88 H 0.5734 -0.1130 0.4745 0.1110 1.0000 Uiso R . . . . . H89 H 0.7146 -0.1215 0.4847 0.0949 1.0000 Uiso R . . . . . H151 H 0.6966 -0.0026 0.1253 0.1320 1.0000 Uiso R . . . . . H152 H 0.7734 0.0090 0.1286 0.1319 1.0000 Uiso R . . . . . H161 H 0.2862 0.1167 0.3659 0.1300 1.0000 Uiso R . . . . . H162 H 0.2068 0.1077 0.3621 0.1299 1.0000 Uiso R . . . . . H241 H 0.6273 0.2256 0.4685 0.1260 1.0000 Uiso R . . . . . H242 H 0.6959 0.2454 0.4832 0.1260 1.0000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0508(10) 0.0336(9) 0.0446(9) -0.0019(7) -0.0020(8) 0.0025(8) Cu2 0.0565(11) 0.0392(9) 0.0345(8) 0.0078(7) -0.0025(7) -0.0044(8) Cu3 0.0535(11) 0.0370(9) 0.0355(8) 0.0050(7) 0.0003(7) -0.0016(8) Cu4 0.0538(11) 0.0401(10) 0.0429(9) -0.0046(8) -0.0015(8) 0.0038(8) Cu5 0.0676(12) 0.0388(10) 0.0391(9) -0.0017(7) 0.0040(8) -0.0044(9) Cu6 0.0561(11) 0.0418(10) 0.0526(10) -0.0027(8) 0.0091(9) -0.0032(9) Cu7 0.0534(11) 0.0521(11) 0.0463(10) -0.0045(8) 0.0055(8) -0.0081(9) Cu8 0.0621(12) 0.0461(11) 0.0378(9) -0.0015(8) -0.0022(8) -0.0070(9) Cu9 0.0528(11) 0.0547(11) 0.0377(9) 0.0020(8) 0.0020(8) 0.0013(9) Cu10 0.0675(12) 0.0422(10) 0.0358(9) 0.0065(7) -0.0005(8) 0.0031(9) Cu11 0.0560(11) 0.0565(12) 0.0359(9) 0.0029(8) -0.0012(8) 0.0026(9) Cu12 0.0649(12) 0.0496(11) 0.0399(9) -0.0011(8) 0.0010(8) 0.0015(9) Tb2 0.0420(4) 0.0320(3) 0.0346(3) 0.0021(3) -0.0057(3) -0.0007(3) Tb1 0.0403(4) 0.0324(3) 0.0321(3) 0.0014(3) -0.0022(3) -0.0011(3) Tb3 0.0474(4) 0.0398(4) 0.0265(3) -0.0006(3) -0.0038(3) 0.0011(3) Cl1 0.070(3) 0.039(2) 0.072(3) 0.0079(18) 0.021(2) 0.0058(19) Cl2 0.074(3) 0.0322(19) 0.072(3) 0.0086(17) 0.017(2) 0.0076(18) Cl3 0.059(3) 0.071(3) 0.068(3) 0.000(2) -0.024(2) -0.010(2) Cl4 0.060(3) 0.068(3) 0.090(3) 0.007(2) -0.025(2) -0.016(2) Cl5 0.120(4) 0.059(3) 0.050(2) -0.008(2) 0.020(2) -0.006(3) Cl6 0.118(4) 0.088(4) 0.054(2) -0.008(2) 0.020(3) -0.022(3) Cl7 0.112(4) 0.078(3) 0.102(4) 0.037(3) 0.060(3) 0.021(3) Cl8 0.088(3) 0.067(3) 0.052(2) -0.021(2) -0.025(2) 0.011(2) Cl9 0.106(4) 0.077(3) 0.066(3) -0.012(2) -0.004(3) 0.021(3) C1 0.098(14) 0.021(8) 0.082(12) -0.007(8) 0.000(10) 0.002(8) C2 0.089(15) 0.040(10) 0.120(18) -0.006(11) -0.001(13) 0.026(10) C3 0.14(2) 0.047(11) 0.102(17) -0.017(11) 0.027(15) 0.032(13) C4 0.074(12) 0.075(12) 0.062(10) -0.018(9) 0.029(9) -0.007(10) C5 0.062(10) 0.046(9) 0.050(9) -0.019(7) 0.003(7) -0.001(8) C6 0.092(13) 0.030(8) 0.055(9) 0.005(7) 0.025(9) 0.013(8) C7 0.125(18) 0.061(12) 0.059(11) 0.029(9) 0.030(11) -0.003(12) C8 0.132(18) 0.067(12) 0.048(10) 0.016(9) 0.029(11) -0.012(12) C9 0.127(18) 0.067(12) 0.045(9) -0.009(8) 0.023(10) -0.017(12) C10 0.061(10) 0.048(9) 0.041(8) 0.010(7) -0.003(7) -0.012(8) C11 0.075(12) 0.073(12) 0.045(9) 0.005(8) -0.007(8) 0.016(10) C12 0.107(17) 0.065(13) 0.081(14) -0.002(11) 0.028(12) 0.025(12) C13 0.108(18) 0.097(18) 0.101(17) -0.046(15) 0.004(14) 0.021(15) C14 0.097(15) 0.052(11) 0.083(13) -0.014(9) 0.027(11) 0.016(10) C15 0.051(9) 0.062(11) 0.056(9) -0.012(8) -0.009(7) -0.006(8) C16 0.102(15) 0.051(10) 0.069(11) 0.018(9) 0.010(10) -0.022(10) C17 0.16(2) 0.061(13) 0.076(14) 0.014(11) 0.028(15) -0.025(14) C18 0.14(2) 0.093(16) 0.041(9) 0.017(10) 0.024(11) -0.029(15) C19 0.125(18) 0.087(15) 0.050(10) 0.009(10) 0.032(11) -0.018(13) C20 0.079(12) 0.050(9) 0.035(7) 0.009(7) -0.004(7) -0.016(8) C21 0.088(13) 0.062(11) 0.057(10) -0.016(8) -0.013(9) -0.021(10) C22 0.108(17) 0.097(16) 0.083(14) -0.057(13) 0.030(12) -0.046(14) C23 0.089(14) 0.077(14) 0.081(13) -0.025(11) 0.010(11) -0.034(11) C24 0.084(12) 0.053(10) 0.043(8) 0.000(7) 0.006(8) -0.020(9) C25 0.040(8) 0.053(9) 0.058(9) 0.001(7) -0.011(7) 0.003(7) C26 0.124(18) 0.062(11) 0.041(9) 0.003(8) -0.021(10) 0.002(12) C27 0.084(14) 0.079(13) 0.054(10) 0.007(10) -0.027(10) -0.005(11) C28 0.071(13) 0.077(14) 0.090(14) 0.013(12) -0.022(11) 0.020(11) C29 0.082(13) 0.066(11) 0.053(9) 0.014(8) -0.011(9) 0.009(10) C30 0.070(11) 0.043(9) 0.057(9) 0.019(7) 0.004(8) -0.007(8) C31 0.049(10) 0.092(14) 0.082(12) -0.007(11) 0.018(9) 0.029(10) C32 0.058(13) 0.101(19) 0.16(2) -0.024(18) 0.014(15) 0.034(13) C33 0.088(18) 0.097(18) 0.13(2) -0.010(17) -0.013(16) 0.033(15) C34 0.055(11) 0.065(12) 0.097(14) -0.002(10) -0.001(10) 0.020(9) C35 0.037(8) 0.041(9) 0.082(11) -0.017(8) 0.002(8) 0.008(7) C36 0.080(15) 0.079(15) 0.14(2) -0.040(14) 0.037(14) -0.026(12) C37 0.097(17) 0.118(19) 0.109(17) -0.035(15) 0.054(14) -0.066(15) C38 0.094(16) 0.062(13) 0.120(19) 0.000(12) -0.002(14) -0.028(12) C39 0.064(11) 0.077(13) 0.067(11) 0.004(10) 0.006(9) -0.018(10) C40 0.035(7) 0.020(6) 0.071(9) 0.001(6) 0.003(7) -0.003(6) C41 0.074(11) 0.059(10) 0.044(8) -0.003(7) -0.007(8) 0.002(9) C42 0.094(14) 0.047(10) 0.055(10) -0.013(8) -0.024(9) -0.026(9) C43 0.098(15) 0.051(10) 0.060(10) -0.001(8) -0.011(10) -0.015(10) C44 0.069(11) 0.043(9) 0.066(10) -0.003(8) 0.010(8) -0.017(8) C45 0.056(9) 0.034(8) 0.050(8) 0.005(6) -0.019(7) 0.006(7) C46 0.083(13) 0.077(12) 0.039(8) 0.006(8) -0.007(8) -0.012(10) C47 0.124(18) 0.077(13) 0.045(10) 0.005(9) -0.052(11) 0.016(12) C48 0.089(15) 0.103(17) 0.059(11) 0.016(11) -0.038(11) 0.019(12) C49 0.069(11) 0.086(13) 0.054(9) 0.006(9) -0.017(8) 0.029(10) C50 0.050(9) 0.048(9) 0.047(8) 0.011(7) -0.013(7) -0.008(7) C51 0.072(13) 0.097(16) 0.072(12) -0.005(11) 0.010(10) 0.020(12) C52 0.062(13) 0.117(19) 0.12(2) -0.030(16) 0.017(13) 0.044(13) C53 0.092(16) 0.077(15) 0.113(18) 0.019(13) -0.001(14) 0.039(13) C54 0.089(14) 0.069(12) 0.074(12) 0.026(10) 0.012(10) 0.046(11) C55 0.054(9) 0.035(8) 0.050(8) -0.008(6) -0.003(7) 0.001(7) C56 0.090(14) 0.102(15) 0.038(8) -0.020(9) 0.015(9) -0.021(12) C57 0.093(15) 0.084(14) 0.066(11) -0.018(10) 0.004(10) -0.060(12) C58 0.114(17) 0.060(12) 0.069(12) -0.006(10) -0.009(12) -0.048(12) C59 0.064(11) 0.079(12) 0.048(9) 0.003(8) 0.012(8) -0.015(10) C60 0.040(8) 0.055(9) 0.035(7) 0.002(6) 0.005(6) -0.006(7) C61 0.064(11) 0.087(13) 0.054(10) 0.026(9) -0.006(8) -0.008(10) C62 0.039(9) 0.093(14) 0.065(10) 0.015(10) 0.014(8) 0.013(9) C63 0.047(10) 0.117(18) 0.065(11) -0.013(11) 0.018(8) 0.012(11) C64 0.058(10) 0.073(12) 0.060(10) 0.013(9) 0.002(8) 0.017(9) C65 0.061(10) 0.051(9) 0.032(7) 0.006(6) 0.002(6) -0.014(8) C66 0.123(18) 0.052(11) 0.090(14) 0.039(10) 0.044(13) 0.011(11) C67 0.14(2) 0.078(16) 0.17(3) 0.075(17) 0.09(2) 0.008(15) C68 0.14(2) 0.080(15) 0.100(17) 0.043(13) 0.044(16) 0.026(15) C69 0.084(14) 0.079(14) 0.079(13) 0.030(11) 0.017(11) 0.001(11) C70 0.085(13) 0.044(9) 0.041(8) 0.006(7) -0.006(8) -0.004(9) C71 0.102(14) 0.069(12) 0.036(8) -0.007(8) 0.012(8) 0.024(10) C72 0.15(2) 0.079(15) 0.046(10) -0.008(10) 0.019(12) 0.013(14) C73 0.14(2) 0.084(15) 0.051(10) 0.008(10) 0.018(11) 0.024(14) C74 0.089(13) 0.066(12) 0.053(10) 0.020(8) 0.021(9) 0.007(10) C75 0.071(10) 0.048(9) 0.027(6) -0.009(6) 0.000(6) 0.009(8) C76 0.111(17) 0.059(12) 0.072(12) -0.015(10) 0.017(11) -0.002(12) C77 0.101(17) 0.064(13) 0.092(15) -0.022(11) 0.009(13) -0.010(12) C78 0.108(19) 0.066(14) 0.16(2) -0.048(15) 0.037(17) -0.035(13) C79 0.059(11) 0.055(11) 0.114(16) -0.023(10) 0.037(11) 0.008(9) C80 0.069(11) 0.049(9) 0.039(8) 0.012(7) -0.004(7) -0.007(8) C81 0.056(10) 0.065(11) 0.061(10) -0.004(8) -0.019(8) 0.015(8) C82 0.077(12) 0.070(12) 0.042(8) 0.000(8) -0.004(8) -0.001(10) C83 0.081(12) 0.078(12) 0.033(7) 0.028(8) 0.002(8) -0.019(10) C84 0.089(13) 0.071(11) 0.039(8) 0.037(8) 0.002(8) 0.000(10) C85 0.058(9) 0.038(8) 0.030(6) 0.017(6) -0.003(6) 0.012(7) C86 0.060(11) 0.084(14) 0.072(12) -0.010(10) -0.011(9) -0.006(10) C87 0.058(13) 0.13(2) 0.13(2) -0.012(18) -0.023(13) -0.005(14) C88 0.093(18) 0.092(18) 0.16(2) 0.017(17) -0.036(16) -0.040(15) C89 0.054(11) 0.082(14) 0.102(15) 0.019(12) -0.010(10) -0.010(10) C90 0.043(8) 0.048(9) 0.042(7) 0.002(6) -0.008(6) -0.015(7) O1 0.046(5) 0.038(5) 0.031(4) 0.004(4) -0.001(4) -0.001(4) O2 0.039(5) 0.034(5) 0.031(4) 0.006(4) -0.001(4) 0.005(4) O3 0.051(6) 0.043(5) 0.035(5) -0.003(4) -0.003(4) 0.002(5) O4 0.054(6) 0.044(6) 0.032(5) 0.012(4) -0.005(4) -0.003(5) O5 0.045(6) 0.047(6) 0.045(5) -0.015(4) -0.001(4) 0.010(5) O6 0.043(5) 0.048(6) 0.036(5) 0.013(4) 0.001(4) -0.010(4) O7 0.048(6) 0.035(5) 0.050(5) -0.001(4) 0.007(4) 0.000(4) O8 0.054(6) 0.037(5) 0.042(5) 0.012(4) 0.004(4) -0.008(5) O9 0.054(6) 0.042(5) 0.037(5) -0.002(4) -0.001(4) 0.004(5) O10 0.054(6) 0.049(6) 0.033(5) 0.015(4) -0.009(4) 0.002(5) O11 0.059(6) 0.034(5) 0.040(5) -0.004(4) 0.003(4) -0.001(5) O12 0.069(7) 0.037(6) 0.046(5) 0.002(4) 0.003(5) 0.000(5) O13 0.063(7) 0.040(6) 0.056(6) -0.007(5) 0.004(5) -0.004(5) O14 0.056(6) 0.056(7) 0.050(6) 0.004(5) 0.002(5) -0.013(5) O15 0.204(14) 0.102(10) 0.135(11) -0.028(8) -0.077(10) -0.007(10) O16 0.206(14) 0.10(1) 0.133(11) -0.029(8) -0.082(10) -0.007(10) O17 0.052(6) 0.046(5) 0.023(4) 0.003(4) -0.004(4) -0.004(5) O18 0.073(7) 0.037(5) 0.041(5) -0.004(4) -0.004(5) -0.010(5) O19 0.060(6) 0.061(7) 0.027(4) -0.006(4) 0.005(4) -0.008(5) O20 0.068(7) 0.045(6) 0.040(5) 0.010(4) -0.017(5) 0.007(5) O21 0.051(6) 0.053(6) 0.035(5) 0.000(4) -0.009(4) 0.001(5) O22 0.065(7) 0.042(6) 0.030(5) 0.003(4) 0.004(4) 0.001(5) O23 0.060(6) 0.055(6) 0.035(5) 0.005(4) -0.003(5) -0.005(5) O24 0.153(16) 0.143(16) 0.117(13) -0.068(12) 0.058(12) -0.055(13) N1 0.055(8) 0.036(7) 0.050(7) 0.000(5) -0.004(6) -0.008(6) N2 0.064(8) 0.039(7) 0.042(6) 0.002(5) 0.012(6) -0.001(6) N3 0.064(8) 0.044(7) 0.038(6) 0.000(5) -0.002(6) -0.006(6) N4 0.068(9) 0.048(7) 0.039(6) 0.005(6) 0.002(6) -0.010(7) N5 0.065(8) 0.033(6) 0.030(5) -0.006(5) -0.003(5) -0.003(6) N6 0.075(9) 0.057(8) 0.029(6) -0.004(6) -0.003(6) 0.001(7) N7 0.040(7) 0.056(8) 0.066(8) -0.014(7) -0.001(6) 0.000(6) N8 0.048(7) 0.051(8) 0.065(8) -0.010(6) 0.016(6) -0.003(6) N9 0.065(8) 0.046(7) 0.023(5) -0.007(5) -0.006(5) -0.001(6) N10 0.067(8) 0.050(7) 0.038(6) 0.002(6) -0.016(6) 0.001(6) N11 0.047(8) 0.054(8) 0.069(9) -0.001(7) 0.008(6) 0.013(6) N12 0.054(8) 0.062(8) 0.048(7) -0.010(6) 0.020(6) -0.017(7) N13 0.048(7) 0.069(9) 0.033(6) 0.006(6) -0.007(5) -0.003(6) N14 0.080(10) 0.048(8) 0.051(7) 0.009(6) -0.001(7) 0.012(7) N15 0.076(10) 0.067(9) 0.039(7) -0.011(6) -0.001(6) -0.006(8) N16 0.074(9) 0.055(8) 0.040(7) -0.007(6) 0.002(6) 0.005(7) N17 0.057(8) 0.058(8) 0.046(7) 0.007(6) -0.006(6) 0.002(7) N18 0.047(8) 0.077(10) 0.053(7) 0.006(7) -0.003(6) 0.002(7) _refine_ls_extinction_coef 88(19) _refine_ls_extinction_method 'Larson (1970), Equation 22' _oxford_refine_ls_scale 0.09335(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C2 . 1.30(2) yes C1 . N1 . 1.359(18) yes C1 . H1 . 0.932 no C2 . C3 . 1.44(3) yes C2 . H2 . 0.929 no C3 . C4 . 1.38(3) yes C3 . H3 . 0.936 no C4 . C5 . 1.38(2) yes C4 . H4 . 0.936 no C5 . N1 . 1.301(19) yes C5 . O11 . 1.345(17) yes C6 . C7 . 1.36(2) yes C6 . N2 . 1.366(18) yes C6 . H6 . 0.930 no C7 . C8 . 1.35(3) yes C7 . H7 . 0.930 no C8 . C9 . 1.38(2) yes C8 . H8 . 0.934 no C9 . C10 . 1.39(2) yes C9 . H9 . 0.931 no C10 . N2 . 1.320(19) yes C10 . O12 . 1.335(17) yes C11 . C12 . 1.36(2) yes C11 . N3 . 1.33(2) yes C11 . H11 . 0.935 no C12 . C13 . 1.43(3) yes C12 . H12 . 0.931 no C13 . C14 . 1.36(3) yes C13 . H13 . 0.933 no C14 . C15 . 1.41(2) yes C14 . H14 . 0.935 no C15 . N3 . 1.32(2) yes C15 . O13 . 1.343(19) yes C16 . C17 . 1.36(3) yes C16 . N4 . 1.36(2) yes C16 . H16 . 0.934 no C17 . C18 . 1.38(3) yes C17 . H17 . 0.933 no C18 . C19 . 1.37(3) yes C18 . H18 . 0.934 no C19 . C20 . 1.40(2) yes C19 . H19 . 0.935 no C20 . N4 . 1.32(2) yes C20 . O14 . 1.330(18) yes C21 . C22 . 1.37(3) yes C21 . N5 . 1.371(17) yes C21 . H21 . 0.934 no C22 . C23 . 1.39(3) yes C22 . H22 . 0.934 no C23 . C24 . 1.39(2) yes C23 . H23 . 0.933 no C24 . C25 . 1.37(2) yes C24 . H24 . 0.938 no C25 . N5 . 1.342(18) yes C25 . O3 . 1.316(17) yes C26 . C27 . 1.32(3) yes C26 . N6 . 1.382(18) yes C26 . H26 . 0.934 no C27 . C28 . 1.33(3) yes C27 . H27 . 0.936 no C28 . C29 . 1.39(2) yes C28 . H28 . 0.940 no C29 . C30 . 1.39(2) yes C29 . H29 . 0.934 no C30 . N6 . 1.33(2) yes C30 . O4 . 1.343(17) yes C31 . C32 . 1.32(3) yes C31 . N7 . 1.353(19) yes C31 . H31 . 0.934 no C32 . C33 . 1.43(3) yes C32 . H32 . 0.936 no C33 . C34 . 1.33(3) yes C33 . H33 . 0.935 no C34 . C35 . 1.42(2) yes C34 . H34 . 0.935 no C35 . N7 . 1.35(2) yes C35 . O7 . 1.297(16) yes C36 . C37 . 1.32(3) yes C36 . N8 . 1.39(2) yes C36 . H36 . 0.934 no C37 . C38 . 1.45(3) yes C37 . H37 . 0.938 no C38 . C39 . 1.35(3) yes C38 . H38 . 0.935 no C39 . C40 . 1.41(2) yes C39 . H39 . 0.934 no C40 . N8 . 1.327(18) yes C40 . O8 . 1.273(16) yes C41 . C42 . 1.34(2) yes C41 . N9 . 1.329(18) yes C41 . H41 . 0.938 no C42 . C43 . 1.40(2) yes C42 . H42 . 0.936 no C43 . C44 . 1.34(2) yes C43 . H43 . 0.932 no C44 . C45 . 1.38(2) yes C44 . H44 . 0.934 no C45 . N9 . 1.376(18) yes C45 . O9 . 1.314(16) yes C46 . C47 . 1.32(3) yes C46 . N10 . 1.395(18) yes C46 . H46 . 0.934 no C47 . C48 . 1.33(3) yes C47 . H47 . 0.935 no C48 . C49 . 1.39(2) yes C48 . H48 . 0.937 no C49 . C50 . 1.38(2) yes C49 . H49 . 0.930 no C50 . N10 . 1.360(19) yes C50 . O10 . 1.335(15) yes C51 . C52 . 1.34(3) yes C51 . N11 . 1.39(2) yes C51 . H51 . 0.932 no C52 . C53 . 1.44(3) yes C52 . H52 . 0.937 no C53 . C54 . 1.32(3) yes C53 . H53 . 0.934 no C54 . C55 . 1.42(2) yes C54 . H54 . 0.935 no C55 . N11 . 1.352(19) yes C55 . O5 . 1.283(17) yes C56 . C57 . 1.36(2) yes C56 . N12 . 1.37(2) yes C56 . H56 . 0.931 no C57 . C58 . 1.40(3) yes C57 . H57 . 0.935 no C58 . C59 . 1.34(2) yes C58 . H58 . 0.931 no C59 . C60 . 1.41(2) yes C59 . H59 . 0.933 no C60 . N12 . 1.310(18) yes C60 . O6 . 1.291(15) yes C61 . C62 . 1.35(2) yes C61 . N13 . 1.38(2) yes C61 . H61 . 0.933 no C62 . C63 . 1.40(3) yes C62 . H62 . 0.933 no C63 . C64 . 1.33(2) yes C63 . H63 . 0.936 no C64 . C65 . 1.43(2) yes C64 . H64 . 0.933 no C65 . N13 . 1.361(19) yes C65 . O23 . 1.313(16) yes C66 . C67 . 1.37(3) yes C66 . N14 . 1.32(2) yes C66 . H66 . 0.939 no C67 . C68 . 1.38(3) yes C67 . H67 . 0.934 no C68 . C69 . 1.34(3) yes C68 . H68 . 0.935 no C69 . C70 . 1.44(2) yes C69 . H69 . 0.942 no C70 . N14 . 1.35(2) yes C70 . O22 . 1.332(18) yes C71 . C72 . 1.38(2) yes C71 . N15 . 1.316(19) yes C71 . H71 . 0.931 no C72 . C73 . 1.35(3) yes C72 . H72 . 0.931 no C73 . C74 . 1.39(2) yes C73 . H73 . 0.938 no C74 . C75 . 1.373(19) yes C74 . H74 . 0.932 no C75 . N15 . 1.320(19) yes C75 . O19 . 1.324(15) yes C75 . Cu12 . 2.878(14) yes C76 . C77 . 1.39(3) yes C76 . N16 . 1.37(2) yes C76 . H76 . 0.937 no C77 . C78 . 1.40(3) yes C77 . H77 . 0.930 no C78 . C79 . 1.30(2) yes C78 . H78 . 0.938 no C79 . C80 . 1.39(2) yes C79 . H79 . 0.940 no C80 . N16 . 1.33(2) yes C80 . O18 . 1.336(18) yes C81 . C82 . 1.35(2) yes C81 . N17 . 1.373(18) yes C81 . H81 . 0.940 no C82 . C83 . 1.41(2) yes C82 . H82 . 0.942 no C83 . C84 . 1.37(2) yes C83 . H83 . 0.936 no C84 . C85 . 1.36(2) yes C84 . H84 . 0.942 no C85 . N17 . 1.367(18) yes C85 . O20 . 1.320(14) yes C86 . C87 . 1.32(3) yes C86 . N18 . 1.37(2) yes C86 . H86 . 0.933 no C87 . C88 . 1.43(3) yes C87 . H87 . 0.943 no C88 . C89 . 1.42(3) yes C88 . H88 . 0.934 no C89 . C90 . 1.36(2) yes C89 . H89 . 0.931 no C90 . N18 . 1.367(19) yes C90 . O21 . 1.325(16) yes N13 . Cu9 . 1.931(13) yes N14 . Cu10 . 1.925(13) yes N15 . Cu12 . 2.037(13) yes N16 . Cu12 . 1.960(14) yes N17 . Cu11 . 1.966(12) yes N18 . Cu11 . 1.951(14) yes O17 . Tb3 2_756 2.303(9) yes O17 . Cu10 2_756 1.872(9) yes O17 . Tb3 . 2.261(8) yes O17 . Cu9 . 1.864(10) yes O18 . Tb3 2_756 2.330(10) yes O18 . Cu10 . 2.136(9) yes O19 . Tb3 2_756 2.315(10) yes O19 . Cu9 . 2.144(10) yes O20 . Tb3 . 2.343(9) yes O20 . Cu10 . 2.129(10) yes O20 . Cu11 . 2.830(11) yes O21 . Tb3 . 2.363(10) yes O21 . Cu9 . 2.139(9) yes O21 . Cu11 . 2.852(10) yes O22 . Cu10 . 2.815(10) yes O22 . Cu12 . 2.000(9) yes O22 . Cu11 . 1.947(10) yes O23 . Cu9 . 2.830(10) yes O23 . Cu12 . 1.996(10) yes O23 . Cu11 . 1.990(9) yes O24 . Cu11 . 2.58(2) yes O24 . H242 . 0.825 no O24 . H241 . 0.831 no Tb3 . Tb3 2_756 3.7557(15) yes Tb3 . Cu10 2_756 3.3755(19) yes Tb3 . Cu9 . 3.365(2) yes Tb3 . Cl8 . 2.631(4) yes Cl1 . Cu1 . 2.451(4) yes Cl1 . Cu2 . 2.430(4) yes Cl2 . Cu3 . 2.420(4) yes Cl2 . Cu4 . 2.454(4) yes Cl3 . Tb2 . 2.654(4) yes Cl4 . Tb1 . 2.643(4) yes Cl5 . Cu5 . 2.527(5) yes Cl6 . Cu8 . 2.527(5) yes N1 . Cu1 . 1.941(13) yes N2 . Cu3 . 1.925(11) yes N3 . Cu4 . 1.919(12) yes N4 . Cu2 . 1.932(12) yes N5 . Cu5 . 1.979(11) yes N6 . Cu5 . 1.961(13) yes N7 . Cu6 . 1.979(13) yes N8 . Cu6 . 1.951(13) yes N9 . Cu8 . 1.987(12) yes N10 . Cu8 . 1.965(13) yes N11 . Cu7 . 1.948(13) yes N12 . Cu7 . 1.950(13) yes O1 . Cu1 . 1.839(9) yes O1 . Cu2 . 1.882(8) yes O1 . Tb2 . 2.284(9) yes O1 . Tb1 . 2.301(9) yes O2 . Cu3 . 1.861(8) yes O2 . Cu4 . 1.851(9) yes O2 . Tb2 . 2.305(8) yes O2 . Tb1 . 2.298(9) yes O3 . Cu1 . 2.154(9) yes O3 . Tb1 . 2.332(9) yes O4 . Cu3 . 2.148(9) yes O4 . Tb1 . 2.314(8) yes O5 . Cu4 . 2.164(10) yes O5 . Cu7 . 2.824(10) yes O5 . Tb1 . 2.361(9) yes O6 . Cu2 . 2.164(9) yes O6 . Cu7 . 2.826(10) yes O6 . Tb1 . 2.337(8) yes O7 . Cu1 . 2.117(10) yes O7 . Tb2 . 2.366(9) yes O8 . Cu3 . 2.190(10) yes O8 . Cu6 . 2.772(10) yes O8 . Tb2 . 2.329(9) yes O9 . Cu4 . 2.180(9) yes O9 . Tb2 . 2.326(9) yes O10 . Cu2 . 2.078(10) yes O10 . Tb2 . 2.339(9) yes O11 . Cu1 . 2.790(9) yes O11 . Cu5 . 2.018(10) yes O11 . Cu6 . 1.971(9) yes O12 . Cu3 . 2.804(10) yes O12 . Cu5 . 1.999(10) yes O12 . Cu6 . 1.975(10) yes O13 . Cu4 . 2.829(10) yes O13 . Cu7 . 1.960(10) yes O13 . Cu8 . 2.015(11) yes O14 . Cu2 . 2.815(11) yes O14 . Cu7 . 1.991(11) yes O14 . Cu8 . 2.004(10) yes O15 . Cu6 . 2.58(2) yes O15 . H151 . 0.827 no O15 . H152 . 0.835 no O16 . Cu7 . 2.61(2) yes O16 . H162 . 0.839 no O16 . H161 . 0.831 no Cu1 . Cu2 . 3.035(3) yes Cu1 . Cu6 . 3.749(3) yes Cu1 . Tb2 . 3.3846(19) yes Cu1 . Tb1 . 3.4009(19) yes Cu2 . Cu7 . 3.895(3) yes Cu2 . Cu8 . 3.852(3) yes Cu2 . Tb2 . 3.3625(19) yes Cu2 . Tb1 . 3.4063(18) yes Cu3 . Cu4 . 3.038(3) yes Cu3 . Cu6 . 3.779(3) yes Cu3 . Tb2 . 3.4190(19) yes Cu3 . Tb1 . 3.3739(19) yes Cu4 . Cu7 . 3.777(3) yes Cu4 . Tb2 . 3.376(2) yes Cu4 . Tb1 . 3.4035(19) yes Cu5 . Cu6 . 3.149(3) yes Cu7 . Cu8 . 3.149(3) yes Cu9 . Cu10 2_756 3.045(3) yes Cu9 . Cu11 . 3.841(3) yes Cu9 . Cl7 . 2.416(5) yes Cu10 . Cl7 2_756 2.451(5) yes Cu12 . Cu11 . 3.151(3) yes Cu12 . Cl9 . 2.516(5) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 . N1 . 123.1(18) yes C2 . C1 . H1 . 117.4 no N1 . C1 . H1 . 119.5 no C1 . C2 . C3 . 119.7(17) yes C1 . C2 . H2 . 122.2 no C3 . C2 . H2 . 118.0 no C2 . C3 . C4 . 116.5(18) yes C2 . C3 . H3 . 123.0 no C4 . C3 . H3 . 120.4 no C3 . C4 . C5 . 119.3(18) yes C3 . C4 . H4 . 120.1 no C5 . C4 . H4 . 120.5 no C4 . C5 . N1 . 122.4(16) yes C4 . C5 . O11 . 120.5(15) yes N1 . C5 . O11 . 117.0(13) yes C7 . C6 . N2 . 123.5(15) yes C7 . C6 . H6 . 119.2 no N2 . C6 . H6 . 117.2 no C6 . C7 . C8 . 117.8(16) yes C6 . C7 . H7 . 120.4 no C8 . C7 . H7 . 121.8 no C7 . C8 . C9 . 121.5(16) yes C7 . C8 . H8 . 119.2 no C9 . C8 . H8 . 119.2 no C8 . C9 . C10 . 116.9(17) yes C8 . C9 . H9 . 121.5 no C10 . C9 . H9 . 121.7 no C9 . C10 . N2 . 123.2(15) yes C9 . C10 . O12 . 120.6(16) yes N2 . C10 . O12 . 116.1(13) yes C12 . C11 . N3 . 126.3(18) yes C12 . C11 . H11 . 114.7 no N3 . C11 . H11 . 118.9 no C11 . C12 . C13 . 112.7(19) yes C11 . C12 . H12 . 124.9 no C13 . C12 . H12 . 122.4 no C12 . C13 . C14 . 125(2) yes C12 . C13 . H13 . 118.6 no C14 . C13 . H13 . 116.4 no C13 . C14 . C15 . 113.5(20) yes C13 . C14 . H14 . 124.3 no C15 . C14 . H14 . 122.1 no C14 . C15 . N3 . 124.9(17) yes C14 . C15 . O13 . 118.3(16) yes N3 . C15 . O13 . 116.6(15) yes C17 . C16 . N4 . 122(2) yes C17 . C16 . H16 . 119.9 no N4 . C16 . H16 . 118.0 no C16 . C17 . C18 . 118.4(19) yes C16 . C17 . H17 . 120.5 no C18 . C17 . H17 . 121.1 no C17 . C18 . C19 . 119.9(18) yes C17 . C18 . H18 . 120.3 no C19 . C18 . H18 . 119.7 no C18 . C19 . C20 . 118.6(20) yes C18 . C19 . H19 . 120.3 no C20 . C19 . H19 . 121.0 no C19 . C20 . N4 . 121.3(16) yes C19 . C20 . O14 . 121.8(17) yes N4 . C20 . O14 . 116.8(13) yes C22 . C21 . N5 . 121.3(17) yes C22 . C21 . H21 . 119.0 no N5 . C21 . H21 . 119.4 no C21 . C22 . C23 . 118.5(17) yes C21 . C22 . H22 . 120.0 no C23 . C22 . H22 . 121.3 no C22 . C23 . C24 . 120.1(18) yes C22 . C23 . H23 . 119.5 no C24 . C23 . H23 . 120.4 no C23 . C24 . C25 . 118.3(16) yes C23 . C24 . H24 . 119.7 no C25 . C24 . H24 . 121.9 no C24 . C25 . N5 . 122.4(14) yes C24 . C25 . O3 . 120.8(14) yes N5 . C25 . O3 . 116.8(13) yes C27 . C26 . N6 . 122.7(19) yes C27 . C26 . H26 . 119.1 no N6 . C26 . H26 . 118.2 no C26 . C27 . C28 . 120.8(17) yes C26 . C27 . H27 . 121.8 no C28 . C27 . H27 . 117.2 no C27 . C28 . C29 . 119.5(18) yes C27 . C28 . H28 . 122.4 no C29 . C28 . H28 . 118.1 no C28 . C29 . C30 . 118.1(18) yes C28 . C29 . H29 . 122.1 no C30 . C29 . H29 . 119.7 no C29 . C30 . N6 . 121.7(15) yes C29 . C30 . O4 . 119.9(16) yes N6 . C30 . O4 . 118.4(14) yes C32 . C31 . N7 . 124(2) yes C32 . C31 . H31 . 119.2 no N7 . C31 . H31 . 116.4 no C31 . C32 . C33 . 117(2) yes C31 . C32 . H32 . 120.0 no C33 . C32 . H32 . 123.1 no C32 . C33 . C34 . 120(2) yes C32 . C33 . H33 . 117.6 no C34 . C33 . H33 . 121.9 no C33 . C34 . C35 . 120(2) yes C33 . C34 . H34 . 118.6 no C35 . C34 . H34 . 121.0 no C34 . C35 . N7 . 118.6(15) yes C34 . C35 . O7 . 122.0(17) yes N7 . C35 . O7 . 119.3(14) yes C37 . C36 . N8 . 124(2) yes C37 . C36 . H36 . 117.6 no N8 . C36 . H36 . 118.6 no C36 . C37 . C38 . 116.1(19) yes C36 . C37 . H37 . 122.4 no C38 . C37 . H37 . 121.3 no C37 . C38 . C39 . 120.7(19) yes C37 . C38 . H38 . 119.5 no C39 . C38 . H38 . 119.8 no C38 . C39 . C40 . 119.7(19) yes C38 . C39 . H39 . 120.8 no C40 . C39 . H39 . 119.5 no C39 . C40 . N8 . 119.8(14) yes C39 . C40 . O8 . 122.3(14) yes N8 . C40 . O8 . 117.9(12) yes C42 . C41 . N9 . 123.3(16) yes C42 . C41 . H41 . 118.5 no N9 . C41 . H41 . 118.2 no C41 . C42 . C43 . 118.3(15) yes C41 . C42 . H42 . 121.1 no C43 . C42 . H42 . 120.5 no C42 . C43 . C44 . 119.9(16) yes C42 . C43 . H43 . 119.9 no C44 . C43 . H43 . 120.2 no C43 . C44 . C45 . 119.9(16) yes C43 . C44 . H44 . 120.1 no C45 . C44 . H44 . 120.0 no C44 . C45 . N9 . 120.3(14) yes C44 . C45 . O9 . 123.8(15) yes N9 . C45 . O9 . 115.8(13) yes C47 . C46 . N10 . 122.9(17) yes C47 . C46 . H46 . 120.0 no N10 . C46 . H46 . 117.1 no C46 . C47 . C48 . 120.7(16) yes C46 . C47 . H47 . 119.7 no C48 . C47 . H47 . 119.6 no C47 . C48 . C49 . 120.8(18) yes C47 . C48 . H48 . 121.0 no C49 . C48 . H48 . 118.2 no C48 . C49 . C50 . 116.5(18) yes C48 . C49 . H49 . 121.5 no C50 . C49 . H49 . 121.9 no C49 . C50 . N10 . 123.9(14) yes C49 . C50 . O10 . 122.2(15) yes N10 . C50 . O10 . 113.8(13) yes C52 . C51 . N11 . 119.9(19) yes C52 . C51 . H51 . 119.3 no N11 . C51 . H51 . 120.8 no C51 . C52 . C53 . 120.1(19) yes C51 . C52 . H52 . 119.5 no C53 . C52 . H52 . 120.3 no C52 . C53 . C54 . 119.0(19) yes C52 . C53 . H53 . 119.7 no C54 . C53 . H53 . 121.0 no C53 . C54 . C55 . 121.5(19) yes C53 . C54 . H54 . 119.4 no C55 . C54 . H54 . 119.1 no C54 . C55 . N11 . 118.3(15) yes C54 . C55 . O5 . 124.2(15) yes N11 . C55 . O5 . 117.5(13) yes C57 . C56 . N12 . 123.6(18) yes C57 . C56 . H56 . 117.1 no N12 . C56 . H56 . 119.2 no C56 . C57 . C58 . 116.8(18) yes C56 . C57 . H57 . 122.5 no C58 . C57 . H57 . 120.6 no C57 . C58 . C59 . 119.7(17) yes C57 . C58 . H58 . 119.9 no C59 . C58 . H58 . 120.4 no C58 . C59 . C60 . 120.6(17) yes C58 . C59 . H59 . 120.0 no C60 . C59 . H59 . 119.3 no C59 . C60 . N12 . 120.2(14) yes C59 . C60 . O6 . 121.3(14) yes N12 . C60 . O6 . 118.4(13) yes C62 . C61 . N13 . 123.0(18) yes C62 . C61 . H61 . 118.4 no N13 . C61 . H61 . 118.6 no C61 . C62 . C63 . 118.3(17) yes C61 . C62 . H62 . 121.1 no C63 . C62 . H62 . 120.6 no C62 . C63 . C64 . 121.0(17) yes C62 . C63 . H63 . 119.2 no C64 . C63 . H63 . 119.8 no C63 . C64 . C65 . 119.3(17) yes C63 . C64 . H64 . 121.5 no C65 . C64 . H64 . 119.0 no C64 . C65 . N13 . 120.4(14) yes C64 . C65 . O23 . 124.5(15) yes N13 . C65 . O23 . 115.0(14) yes C67 . C66 . N14 . 120.8(20) yes C67 . C66 . H66 . 120.2 no N14 . C66 . H66 . 119.0 no C66 . C67 . C68 . 121.5(19) yes C66 . C67 . H67 . 120.0 no C68 . C67 . H67 . 118.6 no C67 . C68 . C69 . 119(2) yes C67 . C68 . H68 . 122.0 no C69 . C68 . H68 . 119.4 no C68 . C69 . C70 . 118(2) yes C68 . C69 . H69 . 120.3 no C70 . C69 . H69 . 121.1 no C69 . C70 . N14 . 120.6(15) yes C69 . C70 . O22 . 121.1(17) yes N14 . C70 . O22 . 118.2(14) yes C72 . C71 . N15 . 120.7(17) yes C72 . C71 . H71 . 118.4 no N15 . C71 . H71 . 120.8 no C71 . C72 . C73 . 119.0(18) yes C71 . C72 . H72 . 120.1 no C73 . C72 . H72 . 120.9 no C72 . C73 . C74 . 119.5(18) yes C72 . C73 . H73 . 120.4 no C74 . C73 . H73 . 120.1 no C73 . C74 . C75 . 118.5(17) yes C73 . C74 . H74 . 121.0 no C75 . C74 . H74 . 120.4 no C74 . C75 . N15 . 120.5(14) yes C74 . C75 . O19 . 122.0(14) yes N15 . C75 . O19 . 117.5(13) yes C74 . C75 . Cu12 . 159.4(12) yes N15 . C75 . Cu12 . 39.3(7) yes O19 . C75 . Cu12 . 78.4(7) yes C77 . C76 . N16 . 120.5(20) yes C77 . C76 . H76 . 121.0 no N16 . C76 . H76 . 118.4 no C76 . C77 . C78 . 118.7(19) yes C76 . C77 . H77 . 119.7 no C78 . C77 . H77 . 121.5 no C77 . C78 . C79 . 120(2) yes C77 . C78 . H78 . 119.0 no C79 . C78 . H78 . 121.0 no C78 . C79 . C80 . 120.9(18) yes C78 . C79 . H79 . 118.6 no C80 . C79 . H79 . 120.5 no C79 . C80 . N16 . 121.3(15) yes C79 . C80 . O18 . 122.0(16) yes N16 . C80 . O18 . 116.6(14) yes C82 . C81 . N17 . 122.7(16) yes C82 . C81 . H81 . 118.2 no N17 . C81 . H81 . 119.0 no C81 . C82 . C83 . 118.6(15) yes C81 . C82 . H82 . 121.4 no C83 . C82 . H82 . 119.9 no C82 . C83 . C84 . 119.1(15) yes C82 . C83 . H83 . 121.3 no C84 . C83 . H83 . 119.6 no C83 . C84 . C85 . 120.1(17) yes C83 . C84 . H84 . 121.0 no C85 . C84 . H84 . 118.8 no C84 . C85 . N17 . 121.6(13) yes C84 . C85 . O20 . 122.4(14) yes N17 . C85 . O20 . 116.0(12) yes C87 . C86 . N18 . 123(2) yes C87 . C86 . H86 . 117.9 no N18 . C86 . H86 . 119.2 no C86 . C87 . C88 . 121(2) yes C86 . C87 . H87 . 120.7 no C88 . C87 . H87 . 117.7 no C87 . C88 . C89 . 115(2) yes C87 . C88 . H88 . 123.8 no C89 . C88 . H88 . 121.2 no C88 . C89 . C90 . 121.0(20) yes C88 . C89 . H89 . 119.0 no C90 . C89 . H89 . 120.0 no C89 . C90 . N18 . 121.7(15) yes C89 . C90 . O21 . 122.1(15) yes N18 . C90 . O21 . 115.7(12) yes C61 . N13 . C65 . 117.7(14) yes C61 . N13 . Cu9 . 125.7(12) yes C65 . N13 . Cu9 . 116.5(10) yes C70 . N14 . C66 . 119.8(15) yes C70 . N14 . Cu10 . 113.5(11) yes C66 . N14 . Cu10 . 126.6(14) yes C75 . N15 . C71 . 121.5(14) yes C75 . N15 . Cu12 . 116.4(10) yes C71 . N15 . Cu12 . 122.0(12) yes C76 . N16 . C80 . 118.5(16) yes C76 . N16 . Cu12 . 122.8(14) yes C80 . N16 . Cu12 . 118.7(11) yes C81 . N17 . C85 . 117.7(13) yes C81 . N17 . Cu11 . 127.7(12) yes C85 . N17 . Cu11 . 114.5(9) yes C86 . N18 . C90 . 118.0(15) yes C86 . N18 . Cu11 . 125.8(13) yes C90 . N18 . Cu11 . 116.0(10) yes Tb3 2_756 O17 . Cu10 2_756 108.9(4) yes Tb3 2_756 O17 . Tb3 . 110.8(4) yes Cu10 2_756 O17 . Tb3 . 109.2(4) yes Tb3 2_756 O17 . Cu9 . 109.8(4) yes Cu10 2_756 O17 . Cu9 . 109.2(4) yes Tb3 . O17 . Cu9 . 109.0(4) yes C80 . O18 . Tb3 2_756 137.0(8) yes C80 . O18 . Cu10 . 124.6(8) yes Tb3 2_756 O18 . Cu10 . 98.1(4) yes C75 . O19 . Tb3 2_756 140.0(9) yes C75 . O19 . Cu9 . 119.1(9) yes Tb3 2_756 O19 . Cu9 . 100.1(4) yes C85 . O20 . Tb3 . 136.5(9) yes C85 . O20 . Cu10 . 124.0(9) yes Tb3 . O20 . Cu10 . 99.1(3) yes C85 . O20 . Cu11 . 76.2(8) yes Tb3 . O20 . Cu11 . 105.5(4) yes Cu10 . O20 . Cu11 . 97.6(4) yes C90 . O21 . Tb3 . 142.3(8) yes C90 . O21 . Cu9 . 120.8(9) yes Tb3 . O21 . Cu9 . 96.6(4) yes C90 . O21 . Cu11 . 75.6(8) yes Tb3 . O21 . Cu11 . 104.3(3) yes Cu9 . O21 . Cu11 . 99.6(4) yes C70 . O22 . Cu10 . 73.9(9) yes C70 . O22 . Cu12 . 127.3(9) yes Cu10 . O22 . Cu12 . 108.8(4) yes C70 . O22 . Cu11 . 125.2(9) yes Cu10 . O22 . Cu11 . 102.7(4) yes Cu12 . O22 . Cu11 . 105.9(4) yes C65 . O23 . Cu9 . 75.9(8) yes C65 . O23 . Cu12 . 126.6(9) yes Cu9 . O23 . Cu12 . 109.2(4) yes C65 . O23 . Cu11 . 126.4(9) yes Cu9 . O23 . Cu11 . 104.3(4) yes Cu12 . O23 . Cu11 . 104.4(5) yes Cu11 . O24 . H242 . 105.7 no Cu11 . O24 . H241 . 146.5 no H242 . O24 . H241 . 105.5 no Tb3 2_756 Tb3 . Cu10 2_756 56.76(4) yes Tb3 2_756 Tb3 . O21 . 92.6(2) yes Cu10 2_756 Tb3 . O21 . 85.3(2) yes Tb3 2_756 Tb3 . O20 . 91.3(2) yes Cu10 2_756 Tb3 . O20 . 144.9(2) yes O21 . Tb3 . O20 . 81.9(4) yes Tb3 2_756 Tb3 . O18 2_756 92.7(2) yes Cu10 2_756 Tb3 . O18 2_756 38.8(2) yes O21 . Tb3 . O18 2_756 98.1(4) yes O20 . Tb3 . O18 2_756 176.1(3) yes Tb3 2_756 Tb3 . O19 2_756 91.0(2) yes Cu10 2_756 Tb3 . O19 2_756 98.4(2) yes O21 . Tb3 . O19 2_756 175.9(3) yes O20 . Tb3 . O19 2_756 95.9(4) yes O18 2_756 Tb3 . O19 2_756 83.8(4) yes Tb3 2_756 Tb3 . O17 2_756 34.3(2) yes Cu10 2_756 Tb3 . O17 2_756 86.7(2) yes O21 . Tb3 . O17 2_756 113.6(3) yes O20 . Tb3 . O17 2_756 69.1(3) yes O18 2_756 Tb3 . O17 2_756 114.3(3) yes Tb3 2_756 Tb3 . O17 . 35.0(2) yes Cu10 2_756 Tb3 . O17 . 31.6(2) yes O21 . Tb3 . O17 . 70.6(3) yes O20 . Tb3 . O17 . 113.6(3) yes O18 2_756 Tb3 . O17 . 70.0(3) yes Tb3 2_756 Tb3 . Cu9 . 57.06(4) yes Cu10 2_756 Tb3 . Cu9 . 53.72(5) yes O21 . Tb3 . Cu9 . 39.1(2) yes O20 . Tb3 . Cu9 . 98.5(3) yes O18 2_756 Tb3 . Cu9 . 83.8(2) yes Tb3 2_756 Tb3 . Cl8 . 179.11(12) yes Cu10 2_756 Tb3 . Cl8 . 123.15(12) yes O21 . Tb3 . Cl8 . 86.5(2) yes O20 . Tb3 . Cl8 . 88.6(3) yes O18 2_756 Tb3 . Cl8 . 87.5(2) yes O19 2_756 Tb3 . O17 2_756 68.7(3) yes O19 2_756 Tb3 . O17 . 113.6(3) yes O17 2_756 Tb3 . O17 . 69.2(4) yes O19 2_756 Tb3 . Cu9 . 145.0(2) yes O17 2_756 Tb3 . Cu9 . 87.1(2) yes O17 . Tb3 . Cu9 . 31.6(2) yes O19 2_756 Tb3 . Cl8 . 89.9(2) yes O17 2_756 Tb3 . Cl8 . 146.3(2) yes O17 . Tb3 . Cl8 . 144.4(3) yes Cu9 . Tb3 . Cl8 . 122.10(12) yes Cu1 . Cl1 . Cu2 . 76.90(12) yes Cu3 . Cl2 . Cu4 . 77.09(12) yes C1 . N1 . C5 . 118.8(15) yes C1 . N1 . Cu1 . 126.2(12) yes C5 . N1 . Cu1 . 114.9(10) yes C6 . N2 . C10 . 117.0(12) yes C6 . N2 . Cu3 . 127.0(10) yes C10 . N2 . Cu3 . 116.0(10) yes C11 . N3 . C15 . 117.2(14) yes C11 . N3 . Cu4 . 125.8(11) yes C15 . N3 . Cu4 . 116.7(11) yes C16 . N4 . C20 . 119.1(14) yes C16 . N4 . Cu2 . 125.1(12) yes C20 . N4 . Cu2 . 115.6(10) yes C21 . N5 . C25 . 119.1(13) yes C21 . N5 . Cu5 . 123.2(11) yes C25 . N5 . Cu5 . 117.5(9) yes C26 . N6 . C30 . 117.0(15) yes C26 . N6 . Cu5 . 124.1(12) yes C30 . N6 . Cu5 . 118.5(10) yes C31 . N7 . C35 . 119.4(15) yes C31 . N7 . Cu6 . 125.7(13) yes C35 . N7 . Cu6 . 114.5(10) yes C36 . N8 . C40 . 119.8(14) yes C36 . N8 . Cu6 . 126.9(12) yes C40 . N8 . Cu6 . 113.2(10) yes C45 . N9 . C41 . 118.2(13) yes C45 . N9 . Cu8 . 117.6(9) yes C41 . N9 . Cu8 . 123.9(11) yes C46 . N10 . C50 . 115.1(14) yes C46 . N10 . Cu8 . 125.7(12) yes C50 . N10 . Cu8 . 119.1(9) yes C51 . N11 . C55 . 121.2(15) yes C51 . N11 . Cu7 . 124.0(12) yes C55 . N11 . Cu7 . 114.3(10) yes C56 . N12 . C60 . 118.9(14) yes C56 . N12 . Cu7 . 125.8(11) yes C60 . N12 . Cu7 . 115.0(10) yes Cu1 . O1 . Cu2 . 109.3(4) yes Cu1 . O1 . Tb2 . 109.9(4) yes Cu2 . O1 . Tb2 . 107.2(4) yes Cu1 . O1 . Tb1 . 109.9(4) yes Cu2 . O1 . Tb1 . 108.6(4) yes Tb2 . O1 . Tb1 . 111.8(4) yes Cu3 . O2 . Cu4 . 109.9(4) yes Cu3 . O2 . Tb2 . 109.9(4) yes Cu4 . O2 . Tb2 . 108.2(4) yes Cu3 . O2 . Tb1 . 108.0(4) yes Cu4 . O2 . Tb1 . 109.8(4) yes Tb2 . O2 . Tb1 . 111.2(3) yes C25 . O3 . Cu1 . 122.7(9) yes C25 . O3 . Tb1 . 138.3(9) yes Cu1 . O3 . Tb1 . 98.5(3) yes C30 . O4 . Cu3 . 128.5(9) yes C30 . O4 . Tb1 . 133.3(9) yes Cu3 . O4 . Tb1 . 98.2(3) yes C55 . O5 . Cu4 . 125.5(8) yes C55 . O5 . Cu7 . 75.4(8) yes Cu4 . O5 . Cu7 . 97.6(3) yes C55 . O5 . Tb1 . 137.0(9) yes Cu4 . O5 . Tb1 . 97.5(4) yes Cu7 . O5 . Tb1 . 103.3(3) yes C60 . O6 . Cu2 . 123.9(8) yes C60 . O6 . Cu7 . 74.3(8) yes Cu2 . O6 . Cu7 . 101.8(3) yes C60 . O6 . Tb1 . 137.6(8) yes Cu2 . O6 . Tb1 . 98.3(3) yes Cu7 . O6 . Tb1 . 103.9(3) yes C35 . O7 . Cu1 . 127.0(9) yes C35 . O7 . Tb2 . 135.1(9) yes Cu1 . O7 . Tb2 . 97.9(4) yes C40 . O8 . Cu3 . 119.8(8) yes C40 . O8 . Cu6 . 76.1(8) yes Cu3 . O8 . Cu6 . 98.5(3) yes C40 . O8 . Tb2 . 141.3(9) yes Cu3 . O8 . Tb2 . 98.3(4) yes Cu6 . O8 . Tb2 . 106.7(3) yes C45 . O9 . Cu4 . 122.0(8) yes C45 . O9 . Tb2 . 140.2(9) yes Cu4 . O9 . Tb2 . 97.0(3) yes C50 . O10 . Cu2 . 121.6(9) yes C50 . O10 . Tb2 . 138.4(9) yes Cu2 . O10 . Tb2 . 99.0(3) yes C5 . O11 . Cu1 . 74.5(8) yes C5 . O11 . Cu5 . 126.1(9) yes Cu1 . O11 . Cu5 . 109.8(4) yes C5 . O11 . Cu6 . 127.9(9) yes Cu1 . O11 . Cu6 . 102.5(3) yes Cu5 . O11 . Cu6 . 104.3(4) yes C10 . O12 . Cu3 . 74.7(8) yes C10 . O12 . Cu5 . 125.8(9) yes Cu3 . O12 . Cu5 . 108.3(4) yes C10 . O12 . Cu6 . 127.8(10) yes Cu3 . O12 . Cu6 . 103.1(4) yes Cu5 . O12 . Cu6 . 104.8(4) yes C15 . O13 . Cu4 . 73.9(9) yes C15 . O13 . Cu7 . 127.6(10) yes Cu4 . O13 . Cu7 . 102.6(4) yes C15 . O13 . Cu8 . 126.4(9) yes Cu4 . O13 . Cu8 . 108.2(4) yes Cu7 . O13 . Cu8 . 104.8(5) yes C20 . O14 . Cu2 . 74.5(9) yes C20 . O14 . Cu7 . 127.4(10) yes Cu2 . O14 . Cu7 . 107.0(4) yes C20 . O14 . Cu8 . 126.9(9) yes Cu2 . O14 . Cu8 . 104.9(4) yes Cu7 . O14 . Cu8 . 104.0(5) yes Cu6 . O15 . H151 . 104.0 no Cu6 . O15 . H152 . 137.8 no H151 . O15 . H152 . 102.3 no Cu7 . O16 . H162 . 147.8 no Cu7 . O16 . H161 . 104.6 no H162 . O16 . H161 . 105.7 no O3 . Cu1 . Cl1 . 106.5(3) yes O3 . Cu1 . O7 . 135.6(4) yes Cl1 . Cu1 . O7 . 113.9(3) yes O3 . Cu1 . O11 . 73.2(3) yes Cl1 . Cu1 . O11 . 152.4(2) yes O7 . Cu1 . O11 . 79.1(3) yes O3 . Cu1 . N1 . 95.0(4) yes Cl1 . Cu1 . N1 . 99.9(4) yes O7 . Cu1 . N1 . 95.5(4) yes O11 . Cu1 . N1 . 53.4(4) yes O3 . Cu1 . O1 . 81.8(4) yes Cl1 . Cu1 . O1 . 86.9(3) yes O7 . Cu1 . O1 . 82.7(4) yes O11 . Cu1 . O1 . 119.8(3) yes N1 . Cu1 . O1 . 173.1(4) yes O3 . Cu1 . Cu2 . 95.9(2) yes Cl1 . Cu1 . Cu2 . 51.25(11) yes O7 . Cu1 . Cu2 . 95.3(3) yes O11 . Cu1 . Cu2 . 155.5(2) yes N1 . Cu1 . Cu2 . 151.0(4) yes O3 . Cu1 . Cu6 . 92.6(3) yes Cl1 . Cu1 . Cu6 . 160.31(13) yes O7 . Cu1 . Cu6 . 50.1(3) yes O11 . Cu1 . Cu6 . 30.87(19) yes N1 . Cu1 . Cu6 . 73.5(4) yes O3 . Cu1 . Tb2 . 107.3(3) yes Cl1 . Cu1 . Tb2 . 107.34(12) yes O7 . Cu1 . Tb2 . 43.8(3) yes O11 . Cu1 . Tb2 . 98.72(19) yes N1 . Cu1 . Tb2 . 137.6(4) yes O3 . Cu1 . Tb1 . 42.7(2) yes Cl1 . Cu1 . Tb1 . 102.58(11) yes O7 . Cu1 . Tb1 . 108.6(3) yes O11 . Cu1 . Tb1 . 95.4(2) yes N1 . Cu1 . Tb1 . 136.3(4) yes O1 . Cu1 . Cu2 . 35.8(3) yes O1 . Cu1 . Cu6 . 100.5(3) yes Cu2 . Cu1 . Cu6 . 132.54(7) yes O1 . Cu1 . Tb2 . 39.4(3) yes Cu2 . Cu1 . Tb2 . 62.90(5) yes Cu6 . Cu1 . Tb2 . 69.96(5) yes O1 . Cu1 . Tb1 . 39.5(3) yes Cu2 . Cu1 . Tb1 . 63.61(5) yes Cu6 . Cu1 . Tb1 . 94.51(5) yes Tb2 . Cu1 . Tb1 . 68.06(4) yes Cu1 . Cu2 . O6 . 96.5(2) yes Cu1 . Cu2 . Cl1 . 51.85(10) yes O6 . Cu2 . Cl1 . 107.6(3) yes Cu1 . Cu2 . O10 . 97.2(3) yes O6 . Cu2 . O10 . 132.1(4) yes Cl1 . Cu2 . O10 . 116.9(3) yes Cu1 . Cu2 . O14 . 156.0(2) yes O6 . Cu2 . O14 . 72.0(3) yes Cl1 . Cu2 . O14 . 151.2(2) yes O10 . Cu2 . O14 . 77.1(3) yes Cu1 . Cu2 . N4 . 150.6(4) yes O6 . Cu2 . N4 . 92.2(5) yes Cl1 . Cu2 . N4 . 98.8(4) yes O10 . Cu2 . N4 . 97.6(4) yes O14 . Cu2 . N4 . 53.0(4) yes Cu1 . Cu2 . O1 . 34.9(3) yes O6 . Cu2 . O1 . 82.2(4) yes Cl1 . Cu2 . O1 . 86.6(3) yes O10 . Cu2 . O1 . 83.5(4) yes O14 . Cu2 . O1 . 121.2(3) yes Cu1 . Cu2 . Cu7 . 130.75(7) yes O6 . Cu2 . Cu7 . 45.2(3) yes Cl1 . Cu2 . Cu7 . 149.59(13) yes O10 . Cu2 . Cu7 . 93.4(3) yes O14 . Cu2 . Cu7 . 29.3(2) yes Cu1 . Cu2 . Cu8 . 135.09(7) yes O6 . Cu2 . Cu8 . 92.6(3) yes Cl1 . Cu2 . Cu8 . 158.35(12) yes O10 . Cu2 . Cu8 . 47.8(3) yes O14 . Cu2 . Cu8 . 30.2(2) yes Cu1 . Cu2 . Tb2 . 63.64(5) yes O6 . Cu2 . Tb2 . 106.8(2) yes Cl1 . Cu2 . Tb2 . 108.53(11) yes O10 . Cu2 . Tb2 . 43.4(2) yes O14 . Cu2 . Tb2 . 98.8(2) yes Cu1 . Cu2 . Tb1 . 63.43(5) yes O6 . Cu2 . Tb1 . 42.8(2) yes Cl1 . Cu2 . Tb1 . 102.89(11) yes O10 . Cu2 . Tb1 . 107.5(2) yes O14 . Cu2 . Tb1 . 95.7(2) yes N4 . Cu2 . O1 . 173.3(5) yes N4 . Cu2 . Cu7 . 73.4(4) yes O1 . Cu2 . Cu7 . 99.9(3) yes N4 . Cu2 . Cu8 . 72.1(4) yes O1 . Cu2 . Cu8 . 104.3(3) yes Cu7 . Cu2 . Cu8 . 47.96(5) yes N4 . Cu2 . Tb2 . 139.4(4) yes O1 . Cu2 . Tb2 . 40.5(3) yes Cu7 . Cu2 . Tb2 . 94.86(5) yes Cu8 . Cu2 . Tb2 . 71.61(5) yes N4 . Cu2 . Tb1 . 134.2(4) yes O1 . Cu2 . Tb1 . 39.8(3) yes Cu7 . Cu2 . Tb1 . 67.49(5) yes Cu8 . Cu2 . Tb1 . 97.22(6) yes Tb2 . Cu2 . Tb1 . 68.25(4) yes O8 . Cu3 . O4 . 133.1(4) yes O8 . Cu3 . Cl2 . 105.5(3) yes O4 . Cu3 . Cl2 . 117.2(3) yes O8 . Cu3 . O12 . 75.5(3) yes O4 . Cu3 . O12 . 75.6(3) yes Cl2 . Cu3 . O12 . 152.1(2) yes O8 . Cu3 . N2 . 94.8(4) yes O4 . Cu3 . N2 . 96.4(4) yes Cl2 . Cu3 . N2 . 99.5(4) yes O12 . Cu3 . N2 . 53.0(4) yes O8 . Cu3 . O2 . 81.5(3) yes O4 . Cu3 . O2 . 82.5(3) yes Cl2 . Cu3 . O2 . 86.6(3) yes O12 . Cu3 . O2 . 120.7(3) yes N2 . Cu3 . O2 . 173.6(5) yes O8 . Cu3 . Cu4 . 96.0(3) yes O4 . Cu3 . Cu4 . 95.4(3) yes Cl2 . Cu3 . Cu4 . 51.95(10) yes O12 . Cu3 . Cu4 . 155.6(2) yes N2 . Cu3 . Cu4 . 151.3(4) yes O8 . Cu3 . Cu6 . 46.5(3) yes O4 . Cu3 . Cu6 . 94.5(3) yes Cl2 . Cu3 . Cu6 . 148.27(13) yes O12 . Cu3 . Cu6 . 30.6(2) yes N2 . Cu3 . Cu6 . 73.1(4) yes O8 . Cu3 . Tb2 . 42.4(2) yes O4 . Cu3 . Tb2 . 107.8(2) yes Cl2 . Cu3 . Tb2 . 100.84(11) yes O12 . Cu3 . Tb2 . 98.0(2) yes N2 . Cu3 . Tb2 . 136.3(4) yes O8 . Cu3 . Tb1 . 105.8(2) yes O4 . Cu3 . Tb1 . 42.7(2) yes Cl2 . Cu3 . Tb1 . 110.04(11) yes O12 . Cu3 . Tb1 . 96.0(2) yes N2 . Cu3 . Tb1 . 137.2(4) yes O2 . Cu3 . Cu4 . 35.0(3) yes O2 . Cu3 . Cu6 . 100.6(3) yes Cu4 . Cu3 . Cu6 . 131.74(7) yes O2 . Cu3 . Tb2 . 39.3(3) yes Cu4 . Cu3 . Tb2 . 62.73(5) yes Cu6 . Cu3 . Tb2 . 69.25(5) yes O2 . Cu3 . Tb1 . 40.4(3) yes Cu4 . Cu3 . Tb1 . 63.87(5) yes Cu6 . Cu3 . Tb1 . 94.42(5) yes Tb2 . Cu3 . Tb1 . 67.98(4) yes Cu3 . Cu4 . O9 . 98.4(3) yes Cu3 . Cu4 . O5 . 94.3(3) yes O9 . Cu4 . O5 . 133.8(4) yes Cu3 . Cu4 . Cl2 . 50.96(10) yes O9 . Cu4 . Cl2 . 107.1(3) yes O5 . Cu4 . Cl2 . 115.2(3) yes Cu3 . Cu4 . O13 . 156.2(2) yes O9 . Cu4 . O13 . 74.0(3) yes O5 . Cu4 . O13 . 76.6(3) yes Cl2 . Cu4 . O13 . 152.7(2) yes Cu3 . Cu4 . N3 . 151.0(4) yes O9 . Cu4 . N3 . 93.5(4) yes O5 . Cu4 . N3 . 96.3(4) yes Cl2 . Cu4 . N3 . 100.2(4) yes O13 . Cu4 . N3 . 52.8(4) yes Cu3 . Cu4 . O2 . 35.2(3) yes O9 . Cu4 . O2 . 83.4(3) yes O5 . Cu4 . O2 . 82.2(4) yes Cl2 . Cu4 . O2 . 85.8(3) yes O13 . Cu4 . O2 . 121.0(3) yes Cu3 . Cu4 . Cu7 . 131.79(7) yes O9 . Cu4 . Cu7 . 93.3(3) yes O5 . Cu4 . Cu7 . 47.8(3) yes Cl2 . Cu4 . Cu7 . 159.03(13) yes O13 . Cu4 . Cu7 . 30.4(2) yes Cu3 . Cu4 . Tb2 . 64.17(5) yes O9 . Cu4 . Tb2 . 43.1(2) yes O5 . Cu4 . Tb2 . 108.5(3) yes Cl2 . Cu4 . Tb2 . 101.27(11) yes O13 . Cu4 . Tb2 . 97.4(2) yes Cu3 . Cu4 . Tb1 . 62.87(5) yes O9 . Cu4 . Tb1 . 106.6(3) yes O5 . Cu4 . Tb1 . 43.5(2) yes Cl2 . Cu4 . Tb1 . 108.26(11) yes O13 . Cu4 . Tb1 . 97.1(2) yes N3 . Cu4 . O2 . 173.8(4) yes N3 . Cu4 . Cu7 . 73.3(4) yes O2 . Cu4 . Cu7 . 101.5(3) yes N3 . Cu4 . Tb2 . 135.8(4) yes O2 . Cu4 . Tb2 . 40.4(2) yes Cu7 . Cu4 . Tb2 . 96.83(6) yes N3 . Cu4 . Tb1 . 137.8(4) yes O2 . Cu4 . Tb1 . 39.5(3) yes Cu7 . Cu4 . Tb1 . 68.95(5) yes Tb2 . Cu4 . Tb1 . 68.13(4) yes Cl5 . Cu5 . O11 . 95.5(3) yes Cl5 . Cu5 . O12 . 94.9(3) yes O11 . Cu5 . O12 . 74.6(4) yes Cl5 . Cu5 . N5 . 100.3(3) yes O11 . Cu5 . N5 . 92.6(4) yes O12 . Cu5 . N5 . 161.0(4) yes Cl5 . Cu5 . N6 . 100.2(4) yes O11 . Cu5 . N6 . 161.8(4) yes O12 . Cu5 . N6 . 94.7(5) yes N5 . Cu5 . N6 . 93.7(5) yes Cl5 . Cu5 . Cu6 . 94.76(15) yes O11 . Cu5 . Cu6 . 37.3(3) yes O12 . Cu5 . Cu6 . 37.3(3) yes N5 . Cu5 . Cu6 . 129.1(3) yes N6 . Cu5 . Cu6 . 131.0(4) yes Cu5 . Cu6 . O15 . 85.6(4) yes Cu5 . Cu6 . O8 . 102.1(2) yes O15 . Cu6 . O8 . 147.1(4) yes Cu5 . Cu6 . N7 . 134.1(4) yes O15 . Cu6 . N7 . 97.2(6) yes O8 . Cu6 . N7 . 99.7(4) yes Cu5 . Cu6 . O12 . 37.9(3) yes O15 . Cu6 . O12 . 88.4(5) yes O8 . Cu6 . O12 . 79.5(3) yes N7 . Cu6 . O12 . 170.1(5) yes Cu5 . Cu6 . O11 . 38.4(3) yes O15 . Cu6 . O11 . 87.6(5) yes O8 . Cu6 . O11 . 118.4(3) yes N7 . Cu6 . O11 . 95.8(5) yes O12 . Cu6 . O11 . 76.2(4) yes Cu5 . Cu6 . N8 . 131.5(4) yes O15 . Cu6 . N8 . 98.1(5) yes O8 . Cu6 . N8 . 52.9(4) yes N7 . Cu6 . N8 . 93.6(5) yes O12 . Cu6 . N8 . 93.7(5) yes Cu5 . Cu6 . Cu1 . 69.41(6) yes O15 . Cu6 . Cu1 . 130.6(4) yes O8 . Cu6 . Cu1 . 81.35(19) yes N7 . Cu6 . Cu1 . 74.7(4) yes O12 . Cu6 . Cu1 . 95.4(3) yes Cu5 . Cu6 . Cu3 . 68.27(6) yes O15 . Cu6 . Cu3 . 131.8(4) yes O8 . Cu6 . Cu3 . 35.0(2) yes N7 . Cu6 . Cu3 . 130.2(4) yes O12 . Cu6 . Cu3 . 46.3(3) yes O11 . Cu6 . N8 . 168.3(5) yes O11 . Cu6 . Cu1 . 46.6(3) yes N8 . Cu6 . Cu1 . 130.5(4) yes O11 . Cu6 . Cu3 . 94.5(3) yes N8 . Cu6 . Cu3 . 74.1(4) yes Cu1 . Cu6 . Cu3 . 77.91(5) yes O16 . Cu7 . O14 . 90.7(5) yes O16 . Cu7 . O13 . 88.8(5) yes O14 . Cu7 . O13 . 76.3(4) yes O16 . Cu7 . N12 . 98.9(5) yes O14 . Cu7 . N12 . 92.2(5) yes O13 . Cu7 . N12 . 166.3(5) yes O16 . Cu7 . N11 . 96.4(6) yes O14 . Cu7 . N11 . 169.2(5) yes O13 . Cu7 . N11 . 95.7(5) yes N12 . Cu7 . N11 . 94.8(6) yes O16 . Cu7 . O5 . 144.8(4) yes O14 . Cu7 . O5 . 118.1(4) yes O13 . Cu7 . O5 . 79.8(4) yes N12 . Cu7 . O5 . 99.6(4) yes N11 . Cu7 . O5 . 52.5(4) yes O16 . Cu7 . O6 . 145.1(4) yes O14 . Cu7 . O6 . 74.0(4) yes O13 . Cu7 . O6 . 116.5(4) yes N12 . Cu7 . O6 . 52.0(4) yes N11 . Cu7 . O6 . 104.0(4) yes O16 . Cu7 . Cu4 . 131.9(4) yes O14 . Cu7 . Cu4 . 94.6(3) yes O13 . Cu7 . Cu4 . 47.0(3) yes N12 . Cu7 . Cu4 . 128.5(4) yes N11 . Cu7 . Cu4 . 74.6(4) yes O16 . Cu7 . Cu2 . 132.3(4) yes O14 . Cu7 . Cu2 . 43.7(3) yes O13 . Cu7 . Cu2 . 91.9(3) yes N12 . Cu7 . Cu2 . 74.5(4) yes N11 . Cu7 . Cu2 . 131.0(4) yes O16 . Cu7 . Cu8 . 87.8(4) yes O14 . Cu7 . Cu8 . 38.1(3) yes O13 . Cu7 . Cu8 . 38.2(3) yes N12 . Cu7 . Cu8 . 130.1(4) yes N11 . Cu7 . Cu8 . 133.8(4) yes O5 . Cu7 . O6 . 67.5(3) yes O5 . Cu7 . Cu4 . 34.60(19) yes O6 . Cu7 . Cu4 . 81.35(18) yes O5 . Cu7 . Cu2 . 81.68(19) yes O6 . Cu7 . Cu2 . 32.93(18) yes Cu4 . Cu7 . Cu2 . 75.97(5) yes O5 . Cu7 . Cu8 . 102.4(2) yes O6 . Cu7 . Cu8 . 97.69(19) yes Cu4 . Cu7 . Cu8 . 68.93(6) yes Cu2 . Cu7 . Cu8 . 65.31(6) yes Cu7 . Cu8 . Cl6 . 94.30(15) yes Cu7 . Cu8 . O13 . 37.0(3) yes Cl6 . Cu8 . O13 . 94.9(3) yes Cu7 . Cu8 . O14 . 37.8(3) yes Cl6 . Cu8 . O14 . 94.8(3) yes O13 . Cu8 . O14 . 74.8(4) yes Cu7 . Cu8 . N9 . 127.2(3) yes Cl6 . Cu8 . N9 . 98.9(3) yes O13 . Cu8 . N9 . 90.9(4) yes O14 . Cu8 . N9 . 160.9(4) yes Cu7 . Cu8 . N10 . 130.9(4) yes Cl6 . Cu8 . N10 . 99.7(4) yes O13 . Cu8 . N10 . 162.3(5) yes O14 . Cu8 . N10 . 93.9(5) yes N9 . Cu8 . N10 . 96.7(5) yes Cu7 . Cu8 . Cu2 . 66.73(6) yes Cl6 . Cu8 . Cu2 . 135.02(14) yes O13 . Cu8 . Cu2 . 92.2(3) yes O14 . Cu8 . Cu2 . 44.9(3) yes N9 . Cu8 . Cu2 . 125.4(3) yes N10 . Cu8 . Cu2 . 70.3(3) yes Cu3 . Tb2 . Cu1 . 88.15(4) yes Cu3 . Tb2 . Cu4 . 53.10(5) yes Cu1 . Tb2 . Cu4 . 112.45(5) yes Cu3 . Tb2 . Cu2 . 111.87(5) yes Cu1 . Tb2 . Cu2 . 53.46(4) yes Cu4 . Tb2 . Cu2 . 88.99(5) yes Cu3 . Tb2 . O7 . 99.4(2) yes Cu1 . Tb2 . O7 . 38.3(2) yes Cu4 . Tb2 . O7 . 145.5(2) yes Cu2 . Tb2 . O7 . 82.7(2) yes Cu3 . Tb2 . Cl3 . 124.14(11) yes Cu1 . Tb2 . Cl3 . 123.15(11) yes Cu4 . Tb2 . Cl3 . 124.39(11) yes Cu2 . Tb2 . Cl3 . 123.98(11) yes O7 . Tb2 . Cl3 . 87.2(3) yes Cu3 . Tb2 . O10 . 143.2(2) yes Cu1 . Tb2 . O10 . 83.4(2) yes Cu4 . Tb2 . O10 . 97.8(2) yes Cu2 . Tb2 . O10 . 37.6(2) yes O7 . Tb2 . O10 . 95.8(3) yes Cu3 . Tb2 . O8 . 39.3(2) yes Cu1 . Tb2 . O8 . 96.3(2) yes Cu4 . Tb2 . O8 . 84.8(2) yes Cu2 . Tb2 . O8 . 143.6(2) yes O7 . Tb2 . O8 . 82.4(3) yes Cu3 . Tb2 . O9 . 85.7(2) yes Cu1 . Tb2 . O9 . 144.6(2) yes Cu4 . Tb2 . O9 . 39.9(2) yes Cu2 . Tb2 . O9 . 97.1(2) yes O7 . Tb2 . O9 . 174.5(3) yes Cu3 . Tb2 . O2 . 30.8(2) yes Cu1 . Tb2 . O2 . 86.2(2) yes Cu4 . Tb2 . O2 . 31.4(2) yes Cu2 . Tb2 . O2 . 86.5(2) yes O7 . Tb2 . O2 . 114.3(3) yes Cu3 . Tb2 . O1 . 85.1(2) yes Cu1 . Tb2 . O1 . 30.7(2) yes Cu4 . Tb2 . O1 . 86.6(2) yes Cu2 . Tb2 . O1 . 32.3(2) yes O7 . Tb2 . O1 . 68.7(3) yes Cl3 . Tb2 . O10 . 89.7(2) yes Cl3 . Tb2 . O8 . 88.2(3) yes O10 . Tb2 . O8 . 177.3(3) yes Cl3 . Tb2 . O9 . 88.4(3) yes O10 . Tb2 . O9 . 81.0(3) yes O8 . Tb2 . O9 . 100.7(3) yes Cl3 . Tb2 . O2 . 145.8(2) yes O10 . Tb2 . O2 . 112.7(3) yes O8 . Tb2 . O2 . 69.9(3) yes O9 . Tb2 . O2 . 71.1(3) yes Cl3 . Tb2 . O1 . 145.6(2) yes O10 . Tb2 . O1 . 69.7(3) yes O8 . Tb2 . O1 . 111.3(3) yes O9 . Tb2 . O1 . 113.9(3) yes O2 . Tb2 . O1 . 68.6(3) yes Cu2 . Tb1 . Cu4 . 87.82(4) yes Cu2 . Tb1 . Cu1 . 52.96(5) yes Cu4 . Tb1 . Cu1 . 111.36(5) yes Cu2 . Tb1 . Cu3 . 111.90(5) yes Cu4 . Tb1 . Cu3 . 53.25(5) yes Cu1 . Tb1 . Cu3 . 88.63(5) yes Cu2 . Tb1 . O5 . 100.0(2) yes Cu4 . Tb1 . O5 . 39.1(2) yes Cu1 . Tb1 . O5 . 145.5(2) yes Cu3 . Tb1 . O5 . 82.6(3) yes Cu2 . Tb1 . O6 . 38.9(2) yes Cu4 . Tb1 . O6 . 97.2(2) yes Cu1 . Tb1 . O6 . 84.1(2) yes Cu3 . Tb1 . O6 . 144.0(2) yes O5 . Tb1 . O6 . 83.8(3) yes Cu2 . Tb1 . Cl4 . 123.36(11) yes Cu4 . Tb1 . Cl4 . 124.08(12) yes Cu1 . Tb1 . Cl4 . 124.53(12) yes Cu3 . Tb1 . Cl4 . 124.73(11) yes O5 . Tb1 . Cl4 . 87.0(3) yes Cu2 . Tb1 . O3 . 83.4(2) yes Cu4 . Tb1 . O3 . 144.4(2) yes Cu1 . Tb1 . O3 . 38.8(2) yes Cu3 . Tb1 . O3 . 98.8(2) yes O5 . Tb1 . O3 . 175.7(3) yes Cu2 . Tb1 . O4 . 146.0(2) yes Cu4 . Tb1 . O4 . 83.2(2) yes Cu1 . Tb1 . O4 . 100.5(2) yes Cu3 . Tb1 . O4 . 39.1(2) yes O5 . Tb1 . O4 . 93.5(3) yes Cu2 . Tb1 . O1 . 31.6(2) yes Cu4 . Tb1 . O1 . 85.7(2) yes Cu1 . Tb1 . O1 . 30.6(2) yes Cu3 . Tb1 . O1 . 85.9(2) yes O5 . Tb1 . O1 . 115.2(3) yes Cu2 . Tb1 . O2 . 85.56(19) yes Cu4 . Tb1 . O2 . 30.8(2) yes Cu1 . Tb1 . O2 . 86.0(2) yes Cu3 . Tb1 . O2 . 31.6(2) yes O5 . Tb1 . O2 . 69.3(3) yes O6 . Tb1 . Cl4 . 87.5(2) yes O6 . Tb1 . O3 . 97.3(3) yes Cl4 . Tb1 . O3 . 88.9(3) yes O6 . Tb1 . O4 . 175.0(3) yes Cl4 . Tb1 . O4 . 88.2(3) yes O3 . Tb1 . O4 . 85.1(3) yes O6 . Tb1 . O1 . 70.2(3) yes Cl4 . Tb1 . O1 . 145.5(2) yes O3 . Tb1 . O1 . 69.0(3) yes O4 . Tb1 . O1 . 114.8(3) yes O6 . Tb1 . O2 . 112.5(3) yes Cl4 . Tb1 . O2 . 146.1(2) yes O3 . Tb1 . O2 . 113.9(3) yes O4 . Tb1 . O2 . 70.2(3) yes O1 . Tb1 . O2 . 68.4(3) yes Tb3 . Cu9 . Cu10 2_756 63.32(5) yes Tb3 . Cu9 . O19 . 105.5(3) yes Cu10 2_756 Cu9 . O19 . 94.9(3) yes Tb3 . Cu9 . O21 . 44.2(3) yes Cu10 2_756 Cu9 . O21 . 98.0(3) yes O19 . Cu9 . O21 . 131.5(4) yes Tb3 . Cu9 . N13 . 136.4(3) yes Cu10 2_756 Cu9 . N13 . 152.6(4) yes O19 . Cu9 . N13 . 95.9(5) yes O21 . Cu9 . N13 . 93.5(4) yes Tb3 . Cu9 . O23 . 97.7(2) yes Cu10 2_756 Cu9 . O23 . 154.7(2) yes O19 . Cu9 . O23 . 73.3(3) yes O21 . Cu9 . O23 . 75.4(3) yes N13 . Cu9 . O23 . 52.5(4) yes Tb3 . Cu9 . O17 . 39.5(2) yes Cu10 2_756 Cu9 . O17 . 35.5(3) yes O19 . Cu9 . O17 . 80.7(4) yes O21 . Cu9 . O17 . 83.5(4) yes N13 . Cu9 . O17 . 171.9(5) yes Tb3 . Cu9 . Cu11 . 69.57(5) yes Cu10 2_756 Cu9 . Cu11 . 132.47(7) yes O19 . Cu9 . Cu11 . 91.5(3) yes O21 . Cu9 . Cu11 . 47.1(3) yes N13 . Cu9 . Cu11 . 72.3(3) yes Tb3 . Cu9 . Cl7 . 106.15(14) yes Cu10 2_756 Cu9 . Cl7 . 51.78(13) yes O19 . Cu9 . Cl7 . 110.8(3) yes O21 . Cu9 . Cl7 . 113.9(3) yes N13 . Cu9 . Cl7 . 100.8(4) yes O23 . Cu9 . O17 . 119.4(4) yes O23 . Cu9 . Cu11 . 30.15(19) yes O17 . Cu9 . Cu11 . 100.3(3) yes O23 . Cu9 . Cl7 . 153.2(2) yes O17 . Cu9 . Cl7 . 87.2(3) yes Cu11 . Cu9 . Cl7 . 157.38(18) yes Tb3 2_756 Cu10 . Cu9 2_756 62.96(5) yes Tb3 2_756 Cu10 . Cl7 2_756 105.00(15) yes Cu9 2_756 Cu10 . Cl7 2_756 50.75(13) yes Tb3 2_756 Cu10 . O18 . 43.1(3) yes Cu9 2_756 Cu10 . O18 . 95.3(3) yes Cl7 2_756 Cu10 . O18 . 111.1(3) yes Tb3 2_756 Cu10 . O20 . 106.4(3) yes Cu9 2_756 Cu10 . O20 . 96.2(3) yes Cl7 2_756 Cu10 . O20 . 111.2(3) yes O18 . Cu10 . O20 . 133.3(4) yes Tb3 2_756 Cu10 . O22 . 96.04(18) yes Cu9 2_756 Cu10 . O22 . 155.8(2) yes Cl7 2_756 Cu10 . O22 . 153.3(2) yes O18 . Cu10 . O22 . 73.8(3) yes O20 . Cu10 . O22 . 77.4(3) yes Tb3 2_756 Cu10 . N14 . 137.8(4) yes Cu9 2_756 Cu10 . N14 . 149.8(5) yes Cl7 2_756 Cu10 . N14 . 99.0(5) yes O18 . Cu10 . N14 . 95.9(5) yes O20 . Cu10 . N14 . 96.3(5) yes Tb3 2_756 Cu10 . O17 2_756 39.2(2) yes Cu9 2_756 Cu10 . O17 2_756 35.3(3) yes Cl7 2_756 Cu10 . O17 2_756 86.0(3) yes O18 . Cu10 . O17 2_756 81.9(4) yes O20 . Cu10 . O17 2_756 82.1(4) yes O22 . Cu10 . N14 . 54.4(5) yes O22 . Cu10 . O17 2_756 120.6(3) yes N14 . Cu10 . O17 2_756 174.9(5) yes N15 . Cu12 . O22 . 160.0(5) yes N15 . Cu12 . O23 . 92.1(5) yes O22 . Cu12 . O23 . 74.1(4) yes N15 . Cu12 . N16 . 95.8(5) yes O22 . Cu12 . N16 . 93.6(5) yes O23 . Cu12 . N16 . 161.0(5) yes N15 . Cu12 . C75 . 24.3(5) yes O22 . Cu12 . C75 . 136.3(4) yes O23 . Cu12 . C75 . 81.3(4) yes N16 . Cu12 . C75 . 99.1(5) yes N15 . Cu12 . Cu11 . 128.9(4) yes O22 . Cu12 . Cu11 . 36.5(3) yes O23 . Cu12 . Cu11 . 37.7(3) yes N16 . Cu12 . Cu11 . 129.2(4) yes C75 . Cu12 . Cu11 . 112.7(3) yes N15 . Cu12 . Cl9 . 100.6(4) yes O22 . Cu12 . Cl9 . 94.8(3) yes O23 . Cu12 . Cl9 . 94.1(3) yes N16 . Cu12 . Cl9 . 101.4(4) yes C75 . Cu12 . Cl9 . 122.8(3) yes Cu11 . Cu12 . Cl9 . 93.54(13) yes Cu12 . Cu11 . O24 . 87.1(4) yes Cu12 . Cu11 . O23 . 37.8(3) yes O24 . Cu11 . O23 . 89.8(5) yes Cu12 . Cu11 . N17 . 134.2(4) yes O24 . Cu11 . N17 . 98.1(5) yes O23 . Cu11 . N17 . 168.9(5) yes Cu12 . Cu11 . N18 . 129.3(4) yes O24 . Cu11 . N18 . 95.8(5) yes O23 . Cu11 . N18 . 91.5(5) yes N17 . Cu11 . N18 . 95.5(5) yes Cu12 . Cu11 . O22 . 37.6(3) yes O24 . Cu11 . O22 . 89.0(5) yes O23 . Cu11 . O22 . 75.4(4) yes N17 . Cu11 . O22 . 96.8(5) yes N18 . Cu11 . O22 . 166.0(5) yes Cu12 . Cu11 . O20 . 101.7(2) yes O24 . Cu11 . O20 . 146.7(4) yes O23 . Cu11 . O20 . 116.9(4) yes N17 . Cu11 . O20 . 53.1(4) yes N18 . Cu11 . O20 . 102.6(5) yes Cu12 . Cu11 . O21 . 100.75(18) yes O24 . Cu11 . O21 . 144.5(4) yes O23 . Cu11 . O21 . 77.0(3) yes N17 . Cu11 . O21 . 100.5(4) yes N18 . Cu11 . O21 . 52.7(4) yes Cu12 . Cu11 . Cu9 . 68.26(6) yes O24 . Cu11 . Cu9 . 131.9(4) yes O23 . Cu11 . Cu9 . 45.6(3) yes N17 . Cu11 . Cu9 . 128.9(4) yes N18 . Cu11 . Cu9 . 72.9(4) yes O22 . Cu11 . O20 . 79.8(4) yes O22 . Cu11 . O21 . 118.2(3) yes O20 . Cu11 . O21 . 65.8(3) yes O22 . Cu11 . Cu9 . 94.1(3) yes O20 . Cu11 . Cu9 . 80.46(19) yes O21 . Cu11 . Cu9 . 33.30(17) yes Cu10 2_756 Cl7 . Cu9 . 77.47(15) yes _iucr_refine_instruction_details_constraints ; # # Punched on 01/02/11 at 10:57:10 # #LIST 12 BLOCK SCALE X'S, U'S CONT EXTPARAM RIDE C ( 1,X'S) H ( 1,X'S) RIDE C ( 2,X'S) H ( 2,X'S) RIDE C ( 3,X'S) H ( 3,X'S) RIDE C ( 4,X'S) H ( 4,X'S) RIDE C ( 6,X'S) H ( 6,X'S) RIDE C ( 7,X'S) H ( 7,X'S) RIDE C ( 8,X'S) H ( 8,X'S) RIDE C ( 9,X'S) H ( 9,X'S) RIDE C ( 11,X'S) H ( 11,X'S) RIDE C ( 12,X'S) H ( 12,X'S) RIDE C ( 13,X'S) H ( 13,X'S) RIDE C ( 14,X'S) H ( 14,X'S) RIDE C ( 16,X'S) H ( 16,X'S) RIDE C ( 17,X'S) H ( 17,X'S) RIDE C ( 18,X'S) H ( 18,X'S) RIDE C ( 19,X'S) H ( 19,X'S) RIDE C ( 21,X'S) H ( 21,X'S) RIDE C ( 22,X'S) H ( 22,X'S) RIDE C ( 23,X'S) H ( 23,X'S) RIDE C ( 24,X'S) H ( 24,X'S) RIDE C ( 26,X'S) H ( 26,X'S) RIDE C ( 27,X'S) H ( 27,X'S) RIDE C ( 28,X'S) H ( 28,X'S) RIDE C ( 29,X'S) H ( 29,X'S) RIDE C ( 31,X'S) H ( 31,X'S) RIDE C ( 32,X'S) H ( 32,X'S) RIDE C ( 33,X'S) H ( 33,X'S) RIDE C ( 34,X'S) H ( 34,X'S) RIDE C ( 36,X'S) H ( 36,X'S) RIDE C ( 37,X'S) H ( 37,X'S) RIDE C ( 38,X'S) H ( 38,X'S) RIDE C ( 39,X'S) H ( 39,X'S) RIDE C ( 41,X'S) H ( 41,X'S) RIDE C ( 42,X'S) H ( 42,X'S) RIDE C ( 43,X'S) H ( 43,X'S) RIDE C ( 44,X'S) H ( 44,X'S) RIDE C ( 46,X'S) H ( 46,X'S) RIDE C ( 47,X'S) H ( 47,X'S) RIDE C ( 48,X'S) H ( 48,X'S) RIDE C ( 49,X'S) H ( 49,X'S) RIDE C ( 51,X'S) H ( 51,X'S) RIDE C ( 52,X'S) H ( 52,X'S) RIDE C ( 53,X'S) H ( 53,X'S) RIDE C ( 54,X'S) H ( 54,X'S) RIDE C ( 56,X'S) H ( 56,X'S) RIDE C ( 57,X'S) H ( 57,X'S) RIDE C ( 58,X'S) H ( 58,X'S) RIDE C ( 59,X'S) H ( 59,X'S) RIDE C ( 61,X'S) H ( 61,X'S) RIDE C ( 62,X'S) H ( 62,X'S) RIDE C ( 63,X'S) H ( 63,X'S) RIDE C ( 64,X'S) H ( 64,X'S) RIDE C ( 66,X'S) H ( 66,X'S) RIDE C ( 67,X'S) H ( 67,X'S) RIDE C ( 68,X'S) H ( 68,X'S) RIDE C ( 69,X'S) H ( 69,X'S) RIDE C ( 71,X'S) H ( 71,X'S) RIDE C ( 72,X'S) H ( 72,X'S) RIDE C ( 73,X'S) H ( 73,X'S) RIDE C ( 74,X'S) H ( 74,X'S) RIDE C ( 76,X'S) H ( 76,X'S) RIDE C ( 77,X'S) H ( 77,X'S) RIDE C ( 78,X'S) H ( 78,X'S) RIDE C ( 79,X'S) H ( 79,X'S) RIDE C ( 81,X'S) H ( 81,X'S) RIDE C ( 82,X'S) H ( 82,X'S) RIDE C ( 83,X'S) H ( 83,X'S) RIDE C ( 84,X'S) H ( 84,X'S) RIDE C ( 86,X'S) H ( 86,X'S) RIDE C ( 87,X'S) H ( 87,X'S) RIDE C ( 88,X'S) H ( 88,X'S) RIDE C ( 89,X'S) H ( 89,X'S) RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S) RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S) RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 01/02/11 at 10:57:10 # #LIST 16 NO REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) U(IJ)'S 0.0, 0.005000 = O(15) TO O(16) END ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.002 0.000 0.000 2304 279 ' ' 2 0.000 0.500 0.500 2303 278 ' ' _platon_squeeze_details ; ; # Attachment 'CuY-revised.cif' data_CuY _database_code_depnum_ccdc_archive 'CCDC 803521' #TrackingRef 'CuY-revised.cif' _audit_creation_date 11-01-27 _audit_creation_method CRYSTALS_ver_14.11 _oxford_structure_analysis_title CRYSTALS_cif _chemical_name_systematic ? _chemical_melting_point ? _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_related_literature # Not in version 2.3.1 ############################################################### # Essential references (e.g. to the origin of the material studied, related # structural studies, and to information supporting the reported structure) # should be cited in this section, with appropriate very brief explanatory # text, for example `The synthesis of the complex is described by Jones # (2001). The anhydrous complex has essentially the same coordination # geometry (Smith, 2003).' In addition, all references included in the # supplementary materials, but not elsewhere in the published article, # should be given here. The simple text `For related literature, see:...' # may be used, but further details should be provided in the Comment # section, which forms part of the supplementary material. ############################################################### ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fig. ; ? ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; In the absence of significant anomalous scattering, Friedel pairs were merged. The absolute configuration was arbitrarily assigned. The relatively large ratio of minimum to maximum corrections applied in the multiscan process (1:nnn) reflect changes in the illuminated volume of the crystal. Changes in illuminated volume were kept to a minimum, and were taken into account (G\"orbitz, 1999) by the multi-scan inter-frame scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997). G\"orbitz, C. H. (1999). Acta Cryst. B55, 1090-1098. The H atoms were all located in a difference map, but those attached to carbon atoms were repositioned geometrically. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, N---H in the range 0.86--0.89 N---H to 0.86 O---H = 0.82 \%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were refined with riding constraints. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # Hand-made tables can be put in the cif. The number of columns # is set in the loop header. # The contants of each column can either be a piece of text # without any spaces (eg a number) or other text enclosed in " " # Remove the leading # in the following example #geom_extra_table_head_A #; #Table 2. #Molecular parameters deviating most from MOGUL averages #; # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 #_geom_extra_tableA_col_4 # #Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" #N5-C6-C4 129 124 "7 (\%)" #C3-O10-C2 105 109 "2 (\%)" #C6-O7 1.25 1.22 ".02 (\%A)" # _exptl_special_details ; The crystal was placed in the cold stream of an Oxford Cryosystems open-flow nitrogen cryostat (Cosier & Glazer, 1986) with a nominal stability of 0.1K. Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107. ; _refine_special_details ; ? ; #--------------------------------------------------------------- # _oxford_ data items, April 2010: # There is some uncertainty about the correct way of forming local data # names, e.g. # _atom_site_special_shape_oxford # or # _oxford_atom_site_special_shape # see: # http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace # A reserved prefix, e.g. foo, must be used in the following way # " If the data file contains items defined in a DDL1 dictionary, the # local data names assigned under the reserved prefix must contain it as # their first component, e.g. _foo_atom_site_my_item. " # However, this seems to say the opposite: # http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html # According to advice from the IUCr, CRYSTALS is correct #--------------------------------------------------------------- # End of 'script/refcif.dat' #end of refcif _cell_length_a 16.5041(16) _cell_length_b 19.2258(18) _cell_length_c 45.343(4) _cell_angle_alpha 90 _cell_angle_beta 96.870(2) _cell_angle_gamma 90 _cell_volume 14284(2) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126 1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540 1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 6 # Given Formula = C180 H156 Cl17 Cu24 N36 O47 Y6 # Dc = 1.45 Fooo = 6216.00 Mu = 31.65 M = 3118.33 # Found Formula = C180 H156 Cl18 Cu24 N36 O48 Y6 # Dc = 1.46 FOOO = 6216.00 Mu = 31.75 M = 3144.06 _chemical_formula_sum 'C60 H78.2 Cl6 Cu8 N12 O29.1 Y2' _chemical_formula_moiety 'C60 H52 Cl6 Cu8 N12 O16 Y2, (H2 O)13.1' _chemical_compound_source ? _chemical_formula_weight 2332.02 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 293 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_min 0.100 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_max 0.130 _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 7002 _exptl_absorpt_coefficient_mu 3.175 # Sheldrick geometric approximatio 0.68 0.73 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_absorpt_correction_T_min 0.68 _exptl_absorpt_correction_T_max 0.73 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 293 _diffrn_reflns_number 127902 _reflns_number_total 14676 _diffrn_reflns_av_R_equivalents 0.105 # Number of reflections without Friedels Law is 14676 # Number of reflections with Friedels Law is 14676 # Theoretical number of reflections is about 14748 _diffrn_reflns_theta_min 0.905 _diffrn_reflns_theta_max 20.713 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 20.713 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 44 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 19 _reflns_limit_l_min 0 _reflns_limit_l_max 44 _oxford_diffrn_Wilson_B_factor 4.22 _oxford_diffrn_Wilson_scale 77.91 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.22 _refine_diff_density_max 1.41 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 14560 _refine_ls_number_restraints 0 _refine_ls_number_parameters 1406 _oxford_refine_ls_R_factor_ref 0.0862 _refine_ls_wR_factor_ref 0.2221 _refine_ls_goodness_of_fit_ref 1.0438 _refine_ls_shift/su_max 0.0015151 _refine_ls_shift/su_mean 0.0002031 # The values computed from all data _oxford_reflns_number_all 14560 _refine_ls_R_factor_all 0.0862 _refine_ls_wR_factor_all 0.2221 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 8705 _refine_ls_R_factor_gt 0.0588 _refine_ls_wR_factor_gt 0.1533 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment none # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 79.3 122. 61.0 16.7 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C., Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R. (1999). J. App. Cryst. 32, 115-119. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. New York: Academic Press. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Cu1 Cu 0.55090(11) -0.06987(9) 0.22738(4) 0.0669 1.0000 Uani . . . . . . Cu2 Cu 0.48084(12) -0.04868(9) 0.28545(4) 0.0698 1.0000 Uani . . . . . . Cu3 Cu 0.51514(11) 0.17049(9) 0.20640(4) 0.0670 1.0000 Uani . . . . . . Cu4 Cu 0.44860(12) 0.19027(10) 0.26503(4) 0.0756 1.0000 Uani . . . . . . Cu5 Cu 0.49959(12) 0.01723(9) 0.14874(4) 0.0703 1.0000 Uani . . . . . . Cu6 Cu 0.67325(12) 0.04623(10) 0.18243(5) 0.0755 1.0000 Uani . . . . . . Cu7 Cu 0.31256(12) 0.07738(10) 0.30786(4) 0.0757 1.0000 Uani . . . . . . Cu8 Cu 0.48638(13) 0.10015(10) 0.34218(4) 0.0753 1.0000 Uani . . . . . . Cu9 Cu 0.86324(12) -0.01335(10) 0.53093(4) 0.0729 1.0000 Uani . . . . . . Cu10 Cu 1.00573(13) 0.12521(10) 0.46810(4) 0.0746 1.0000 Uani . . . . . . Cu11 Cu 0.77919(12) 0.11976(10) 0.47186(4) 0.0764 1.0000 Uani . . . . . . Cu12 Cu 0.87245(13) 0.19196(10) 0.52833(4) 0.0771 1.0000 Uani . . . . . . Y1 Y 0.39393(7) 0.04317(5) 0.22676(2) 0.0363 1.0000 Uani . . . . . . Y2 Y 0.60281(7) 0.07710(6) 0.26536(2) 0.0388 1.0000 Uani . . . . . . Y3 Y 0.94236(7) -0.04224(6) 0.46738(2) 0.0409 1.0000 Uani . . . . . . Cl1 Cl 0.5207(2) -0.15785(17) 0.26358(8) 0.0625 1.0000 Uani . . . . . . Cl2 Cl 0.4914(2) 0.27868(16) 0.23052(7) 0.0597 1.0000 Uani . . . . . . Cl3 Cl 0.7531(2) 0.0976(2) 0.29179(9) 0.0768 1.0000 Uani . . . . . . Cl4 Cl 0.2475(2) 0.0193(2) 0.20087(9) 0.0815 1.0000 Uani . . . . . . Cl5 Cl 0.5525(3) -0.00022(19) 0.09889(8) 0.0738 1.0000 Uani . . . . . . Cl6 Cl 0.4305(3) 0.1191(2) 0.39243(9) 0.0926 1.0000 Uani . . . . . . Cl7 Cl 0.8717(3) -0.1236(2) 0.55849(9) 0.0809 1.0000 Uani . . . . . . Cl8 Cl 0.8603(2) -0.1009(2) 0.42100(8) 0.0759 1.0000 Uani . . . . . . Cl9 Cl 0.7662(3) 0.2847(2) 0.52940(9) 0.0800 1.0000 Uani . . . . . . C1 C 0.6112(8) -0.1989(8) 0.2015(3) 0.0654 1.0000 Uani . . . . . . C2 C 0.6347(10) -0.2376(8) 0.1793(4) 0.0757 1.0000 Uani . . . . . . C3 C 0.6432(10) -0.2064(9) 0.1531(4) 0.0801 1.0000 Uani . . . . . . C4 C 0.6326(9) -0.1348(8) 0.1500(3) 0.0692 1.0000 Uani . . . . . . C5 C 0.6079(7) -0.0987(7) 0.1735(3) 0.0539 1.0000 Uani . . . . . . C6 C 0.5469(10) 0.2735(8) 0.1612(3) 0.0714 1.0000 Uani . . . . . . C7 C 0.5700(10) 0.2947(8) 0.1345(4) 0.0741 1.0000 Uani . . . . . . C8 C 0.5935(11) 0.2447(8) 0.1155(4) 0.0844 1.0000 Uani . . . . . . C9 C 0.5961(10) 0.1758(8) 0.1243(4) 0.0786 1.0000 Uani . . . . . . C10 C 0.5741(9) 0.1586(8) 0.1523(3) 0.0659 1.0000 Uani . . . . . . C11 C 0.3989(9) 0.3210(8) 0.2917(3) 0.0714 1.0000 Uani . . . . . . C12 C 0.3692(11) 0.3608(9) 0.3136(4) 0.0892 1.0000 Uani . . . . . . C13 C 0.3490(10) 0.3279(9) 0.3388(4) 0.0814 1.0000 Uani . . . . . . C14 C 0.3563(10) 0.2556(9) 0.3412(3) 0.0797 1.0000 Uani . . . . . . C15 C 0.3841(8) 0.2194(8) 0.3177(3) 0.0607 1.0000 Uani . . . . . . C16 C 0.4451(10) -0.1547(7) 0.3292(3) 0.0762 1.0000 Uani . . . . . . C17 C 0.4072(12) -0.1804(9) 0.3525(3) 0.0906 1.0000 Uani . . . . . . C18 C 0.3626(12) -0.1326(11) 0.3669(4) 0.0958 1.0000 Uani . . . . . . C19 C 0.3625(10) -0.0623(8) 0.3604(4) 0.0787 1.0000 Uani . . . . . . C20 C 0.4044(9) -0.0415(8) 0.3368(3) 0.0604 1.0000 Uani . . . . . . C21 C 0.4036(9) -0.1066(8) 0.1260(3) 0.0652 1.0000 Uani . . . . . . C22 C 0.3669(10) -0.1690(8) 0.1276(3) 0.0717 1.0000 Uani . . . . . . C23 C 0.3554(9) -0.1911(8) 0.1548(3) 0.0698 1.0000 Uani . . . . . . C24 C 0.3763(8) -0.1512(7) 0.1800(3) 0.0587 1.0000 Uani . . . . . . C25 C 0.4152(8) -0.0871(7) 0.1767(3) 0.0531 1.0000 Uani . . . . . . C26 C 0.3701(10) 0.0851(8) 0.1084(3) 0.0720 1.0000 Uani . . . . . . C27 C 0.3004(11) 0.1232(8) 0.1015(3) 0.0782 1.0000 Uani . . . . . . C28 C 0.2684(10) 0.1568(9) 0.1241(3) 0.0782 1.0000 Uani . . . . . . C29 C 0.3049(9) 0.1551(8) 0.1522(3) 0.0701 1.0000 Uani . . . . . . C30 C 0.3765(8) 0.1158(7) 0.1582(3) 0.0564 1.0000 Uani . . . . . . C31 C 0.8273(11) -0.0289(9) 0.2004(5) 0.0876 1.0000 Uani . . . . . . C32 C 0.8817(12) -0.0645(10) 0.2177(6) 0.1020 1.0000 Uani . . . . . . C33 C 0.8611(12) -0.0867(9) 0.2452(6) 0.1028 1.0000 Uani . . . . . . C34 C 0.7862(11) -0.0699(7) 0.2542(4) 0.0860 1.0000 Uani . . . . . . C35 C 0.7313(10) -0.0306(7) 0.2343(4) 0.0628 1.0000 Uani . . . . . . C36 C 0.7920(11) 0.1621(9) 0.1799(5) 0.0985 1.0000 Uani . . . . . . C37 C 0.8261(12) 0.2243(11) 0.1882(6) 0.1231 1.0000 Uani . . . . . . C38 C 0.7948(11) 0.2611(9) 0.2112(4) 0.0894 1.0000 Uani . . . . . . C39 C 0.7323(10) 0.2332(7) 0.2247(3) 0.0700 1.0000 Uani . . . . . . C40 C 0.7003(8) 0.1686(7) 0.2151(3) 0.0509 1.0000 Uani . . . . . . C41 C 0.5711(9) 0.2261(8) 0.3674(3) 0.0673 1.0000 Uani . . . . . . C42 C 0.6160(10) 0.2861(8) 0.3668(4) 0.0799 1.0000 Uani . . . . . . C43 C 0.6458(10) 0.3051(8) 0.3407(4) 0.0730 1.0000 Uani . . . . . . C44 C 0.6289(9) 0.2646(7) 0.3158(3) 0.0664 1.0000 Uani . . . . . . C45 C 0.5826(8) 0.2037(7) 0.3171(3) 0.0523 1.0000 Uani . . . . . . C46 C 0.6007(11) 0.0176(8) 0.3838(4) 0.0801 1.0000 Uani . . . . . . C47 C 0.6606(12) -0.0298(9) 0.3921(4) 0.0908 1.0000 Uani . . . . . . C48 C 0.6945(12) -0.0632(8) 0.3704(4) 0.0907 1.0000 Uani . . . . . . C49 C 0.6682(10) -0.0507(8) 0.3414(3) 0.0758 1.0000 Uani . . . . . . C50 C 0.6073(10) -0.0019(7) 0.3338(4) 0.0681 1.0000 Uani . . . . . . C51 C 0.1627(11) 0.1603(8) 0.2877(4) 0.0770 1.0000 Uani . . . . . . C52 C 0.1133(10) 0.1954(9) 0.2688(4) 0.0826 1.0000 Uani . . . . . . C53 C 0.1384(11) 0.2142(9) 0.2424(4) 0.0876 1.0000 Uani . . . . . . C54 C 0.2133(9) 0.1936(7) 0.2356(4) 0.0689 1.0000 Uani . . . . . . C55 C 0.2649(10) 0.1552(7) 0.2572(4) 0.0634 1.0000 Uani . . . . . . C56 C 0.1869(10) -0.0333(9) 0.3033(3) 0.0805 1.0000 Uani . . . . . . C57 C 0.1548(10) -0.0976(9) 0.2954(3) 0.0798 1.0000 Uani . . . . . . C58 C 0.1973(10) -0.1385(9) 0.2781(3) 0.0770 1.0000 Uani . . . . . . C59 C 0.2667(9) -0.1142(8) 0.2674(3) 0.0677 1.0000 Uani . . . . . . C60 C 0.2959(9) -0.0489(7) 0.2755(3) 0.0576 1.0000 Uani . . . . . . C61 C 0.7123(9) -0.0109(8) 0.5594(3) 0.0637 1.0000 Uani . . . . . . C62 C 0.6421(10) 0.0183(9) 0.5660(3) 0.0758 1.0000 Uani . . . . . . C63 C 0.6228(9) 0.0852(9) 0.5571(3) 0.0701 1.0000 Uani . . . . . . C64 C 0.6719(9) 0.1203(8) 0.5402(3) 0.0658 1.0000 Uani . . . . . . C65 C 0.7405(9) 0.0868(9) 0.5328(3) 0.0657 1.0000 Uani . . . . . . C66 C 0.9953(11) 0.2587(8) 0.4354(3) 0.0799 1.0000 Uani . . . . . . C67 C 0.9610(11) 0.3237(8) 0.4295(4) 0.0853 1.0000 Uani . . . . . . C68 C 0.8940(12) 0.3431(9) 0.4416(4) 0.0937 1.0000 Uani . . . . . . C69 C 0.8606(10) 0.2995(8) 0.4604(3) 0.0754 1.0000 Uani . . . . . . C70 C 0.8952(9) 0.2347(7) 0.4669(3) 0.0595 1.0000 Uani . . . . . . C71 C 0.8562(9) 0.1954(9) 0.5929(3) 0.0760 1.0000 Uani . . . . . . C72 C 0.8561(10) 0.1698(9) 0.6206(3) 0.0757 1.0000 Uani . . . . . . C73 C 0.8845(11) 0.1041(10) 0.6270(3) 0.0842 1.0000 Uani . . . . . . C74 C 0.9150(9) 0.0667(8) 0.6041(3) 0.0701 1.0000 Uani . . . . . . C75 C 0.9151(8) 0.0961(8) 0.5764(3) 0.0543 1.0000 Uani . . . . . . C76 C 0.9768(11) 0.3143(9) 0.5418(3) 0.0781 1.0000 Uani . . . . . . C77 C 1.0457(12) 0.3528(9) 0.5436(4) 0.0856 1.0000 Uani . . . . . . C78 C 1.1146(11) 0.3220(9) 0.5346(4) 0.0813 1.0000 Uani . . . . . . C79 C 1.1134(10) 0.2564(8) 0.5246(3) 0.0703 1.0000 Uani . . . . . . C80 C 1.0408(10) 0.2197(8) 0.5233(3) 0.0633 1.0000 Uani . . . . . . C81 C 0.7432(10) 0.1478(7) 0.4070(3) 0.0698 1.0000 Uani . . . . . . C82 C 0.7564(11) 0.1413(8) 0.3777(3) 0.0751 1.0000 Uani . . . . . . C83 C 0.8254(11) 0.1063(9) 0.3710(3) 0.0796 1.0000 Uani . . . . . . C84 C 0.8793(10) 0.0813(8) 0.3933(3) 0.0709 1.0000 Uani . . . . . . C85 C 0.8619(9) 0.0877(6) 0.4226(3) 0.0562 1.0000 Uani . . . . . . C86 C 0.6226(10) 0.0432(9) 0.4640(3) 0.0745 1.0000 Uani . . . . . . C87 C 0.5721(10) -0.0108(10) 0.4664(4) 0.0901 1.0000 Uani . . . . . . C88 C 0.6061(11) -0.0752(10) 0.4744(4) 0.0925 1.0000 Uani . . . . . . C89 C 0.6879(10) -0.0801(9) 0.4802(3) 0.0798 1.0000 Uani . . . . . . C90 C 0.7389(10) -0.0221(8) 0.4779(3) 0.0639 1.0000 Uani . . . . . . O1 O 0.5084(4) -0.0030(4) 0.25146(17) 0.0457 1.0000 Uani . . . . . . O2 O 0.4890(5) 0.1248(4) 0.24012(17) 0.0489 1.0000 Uani . . . . . . O3 O 0.4390(5) -0.0477(4) 0.20007(18) 0.0480 1.0000 Uani . . . . . . O4 O 0.4142(5) 0.1107(4) 0.18607(18) 0.0543 1.0000 Uani . . . . . . O5 O 0.3381(5) 0.1344(5) 0.25106(18) 0.0566 1.0000 Uani . . . . . . O6 O 0.3612(5) -0.0230(4) 0.26578(17) 0.0489 1.0000 Uani . . . . . . O7 O 0.6587(5) -0.0134(4) 0.24034(18) 0.0526 1.0000 Uani . . . . . . O8 O 0.6385(5) 0.1403(4) 0.22606(18) 0.0544 1.0000 Uani . . . . . . O9 O 0.5606(5) 0.1649(4) 0.29378(18) 0.0505 1.0000 Uani . . . . . . O10 O 0.5767(6) 0.0112(4) 0.30561(19) 0.0608 1.0000 Uani . . . . . . O11 O 0.5963(5) -0.0305(4) 0.17207(19) 0.0552 1.0000 Uani . . . . . . O12 O 0.5769(5) 0.0931(4) 0.16149(18) 0.0550 1.0000 Uani . . . . . . O13 O 0.3938(5) 0.1508(4) 0.31913(19) 0.0546 1.0000 Uani . . . . . . O14 O 0.4051(6) 0.0246(5) 0.32914(18) 0.0578 1.0000 Uani . . . . . . O15 O 0.7232(7) 0.0269(6) 0.1348(2) 0.0889 1.0000 Uani . . . . . . O16 O 0.2574(7) 0.0911(6) 0.3524(2) 0.0880 1.0000 Uani . . . . . . O17 O 0.9611(5) -0.0375(4) 0.51665(17) 0.0535 1.0000 Uani . . . . . . O18 O 1.0367(6) 0.1526(4) 0.51314(18) 0.0593 1.0000 Uani . . . . . . O19 O 0.9403(5) 0.0618(4) 0.55387(18) 0.0550 1.0000 Uani . . . . . . O20 O 0.9128(5) 0.0637(4) 0.44503(18) 0.0573 1.0000 Uani . . . . . . O21 O 0.8181(6) -0.0243(4) 0.48547(18) 0.0573 1.0000 Uani . . . . . . O22 O 0.8641(5) 0.1881(5) 0.48393(18) 0.0574 1.0000 Uani . . . . . . O23 O 0.7922(5) 0.1164(4) 0.51630(18) 0.0555 1.0000 Uani . . . . . . O24 O 0.6847(7) 0.2088(5) 0.4704(2) 0.0850 1.0000 Uani . . . . . . N1 N 0.5963(7) -0.1294(5) 0.1988(2) 0.0536 1.0000 Uani . . . . . . N2 N 0.5483(7) 0.2073(5) 0.1697(2) 0.0563 1.0000 Uani . . . . . . N3 N 0.4060(6) 0.2501(6) 0.2936(2) 0.0559 1.0000 Uani . . . . . . N4 N 0.4444(8) -0.0869(6) 0.3213(2) 0.0643 1.0000 Uani . . . . . . N5 N 0.4303(6) -0.0662(5) 0.1497(2) 0.0465 1.0000 Uani . . . . . . N6 N 0.4083(7) 0.0811(5) 0.1371(2) 0.0545 1.0000 Uani . . . . . . N7 N 0.7523(7) -0.0116(6) 0.2080(3) 0.0654 1.0000 Uani . . . . . . N8 N 0.7301(7) 0.1345(6) 0.1934(3) 0.0705 1.0000 Uani . . . . . . N9 N 0.5546(6) 0.1847(5) 0.3430(2) 0.0549 1.0000 Uani . . . . . . N10 N 0.5731(7) 0.0327(6) 0.3552(2) 0.0611 1.0000 Uani . . . . . . N11 N 0.2377(7) 0.1385(6) 0.2827(3) 0.0648 1.0000 Uani . . . . . . N12 N 0.2567(7) -0.0090(6) 0.2937(3) 0.0662 1.0000 Uani . . . . . . N13 N 0.7618(7) 0.0222(6) 0.5429(2) 0.0549 1.0000 Uani . . . . . . N14 N 0.9604(8) 0.2163(5) 0.4545(2) 0.0602 1.0000 Uani . . . . . . N15 N 0.8832(7) 0.1599(6) 0.5702(2) 0.0594 1.0000 Uani . . . . . . N16 N 0.9736(8) 0.2476(6) 0.5317(3) 0.0648 1.0000 Uani . . . . . . N17 N 0.7951(7) 0.1203(6) 0.4292(2) 0.0566 1.0000 Uani . . . . . . N18 N 0.7044(7) 0.0392(6) 0.4699(2) 0.0594 1.0000 Uani . . . . . . H1 H 0.6042 -0.2203 0.2193 0.0769 1.0000 Uiso R . . . . . H2 H 0.6452 -0.2848 0.1819 0.0910 1.0000 Uiso R . . . . . H3 H 0.6557 -0.2326 0.1369 0.0950 1.0000 Uiso R . . . . . H4 H 0.6422 -0.1120 0.1327 0.0821 1.0000 Uiso R . . . . . H6 H 0.5295 0.3068 0.1738 0.0849 1.0000 Uiso R . . . . . H7 H 0.5701 0.3415 0.1295 0.0880 1.0000 Uiso R . . . . . H8 H 0.6075 0.2572 0.0970 0.1010 1.0000 Uiso R . . . . . H9 H 0.6120 0.1415 0.1118 0.0930 1.0000 Uiso R . . . . . H11 H 0.4141 0.3435 0.2750 0.0850 1.0000 Uiso R . . . . . H12 H 0.3627 0.4086 0.3114 0.1060 1.0000 Uiso R . . . . . H13 H 0.3306 0.3535 0.3540 0.0971 1.0000 Uiso R . . . . . H14 H 0.3430 0.2324 0.3580 0.0949 1.0000 Uiso R . . . . . H16 H 0.4731 -0.1858 0.3184 0.0920 1.0000 Uiso R . . . . . H17 H 0.4116 -0.2269 0.3583 0.1079 1.0000 Uiso R . . . . . H18 H 0.3313 -0.1482 0.3813 0.1130 1.0000 Uiso R . . . . . H19 H 0.3357 -0.0302 0.3712 0.0929 1.0000 Uiso R . . . . . H21 H 0.4117 -0.0901 0.1073 0.0768 1.0000 Uiso R . . . . . H22 H 0.3500 -0.1949 0.1107 0.0860 1.0000 Uiso R . . . . . H23 H 0.3326 -0.2349 0.1569 0.0820 1.0000 Uiso R . . . . . H24 H 0.3650 -0.1661 0.1987 0.0699 1.0000 Uiso R . . . . . H26 H 0.3927 0.0614 0.0935 0.0860 1.0000 Uiso R . . . . . H27 H 0.2758 0.1265 0.0820 0.0941 1.0000 Uiso R . . . . . H28 H 0.2199 0.1815 0.1199 0.0920 1.0000 Uiso R . . . . . H29 H 0.2833 0.1790 0.1673 0.0829 1.0000 Uiso R . . . . . H31 H 0.8406 -0.0148 0.1820 0.1049 1.0000 Uiso R . . . . . H32 H 0.9323 -0.0747 0.2119 0.1219 1.0000 Uiso R . . . . . H33 H 0.8977 -0.1127 0.2577 0.1219 1.0000 Uiso R . . . . . H34 H 0.7723 -0.0839 0.2726 0.1019 1.0000 Uiso R . . . . . H36 H 0.8113 0.1377 0.1644 0.1180 1.0000 Uiso R . . . . . H37 H 0.8692 0.2422 0.1791 0.1460 1.0000 Uiso R . . . . . H38 H 0.8164 0.3043 0.2172 0.1060 1.0000 Uiso R . . . . . H39 H 0.7117 0.2568 0.2400 0.0829 1.0000 Uiso R . . . . . H41 H 0.5510 0.2131 0.3850 0.0790 1.0000 Uiso R . . . . . H42 H 0.6262 0.3137 0.3837 0.0949 1.0000 Uiso R . . . . . H43 H 0.6771 0.3450 0.3401 0.0859 1.0000 Uiso R . . . . . H44 H 0.6481 0.2776 0.2981 0.0790 1.0000 Uiso R . . . . . H46 H 0.5772 0.0410 0.3986 0.0949 1.0000 Uiso R . . . . . H47 H 0.6778 -0.0386 0.4120 0.1080 1.0000 Uiso R . . . . . H48 H 0.7362 -0.0950 0.3753 0.1069 1.0000 Uiso R . . . . . H49 H 0.6908 -0.0747 0.3267 0.0900 1.0000 Uiso R . . . . . H51 H 0.1456 0.1499 0.3060 0.0920 1.0000 Uiso R . . . . . H52 H 0.0616 0.2075 0.2731 0.0969 1.0000 Uiso R . . . . . H53 H 0.1050 0.2408 0.2289 0.1040 1.0000 Uiso R . . . . . H54 H 0.2303 0.2046 0.2174 0.0820 1.0000 Uiso R . . . . . H56 H 0.1598 -0.0054 0.3156 0.0950 1.0000 Uiso R . . . . . H57 H 0.1066 -0.1128 0.3018 0.0940 1.0000 Uiso R . . . . . H58 H 0.1787 -0.1832 0.2733 0.0910 1.0000 Uiso R . . . . . H59 H 0.2938 -0.1416 0.2549 0.0799 1.0000 Uiso R . . . . . H61 H 0.7263 -0.0552 0.5665 0.0749 1.0000 Uiso R . . . . . H62 H 0.6071 -0.0067 0.5766 0.0900 1.0000 Uiso R . . . . . H63 H 0.5764 0.1064 0.5627 0.0829 1.0000 Uiso R . . . . . H64 H 0.6599 0.1656 0.5338 0.0780 1.0000 Uiso R . . . . . H66 H 1.0408 0.2444 0.4267 0.0949 1.0000 Uiso R . . . . . H67 H 0.9845 0.3538 0.4169 0.1010 1.0000 Uiso R . . . . . H68 H 0.8704 0.3865 0.4371 0.1110 1.0000 Uiso R . . . . . H69 H 0.8148 0.3135 0.4692 0.0899 1.0000 Uiso R . . . . . H71 H 0.8363 0.2401 0.5891 0.0900 1.0000 Uiso R . . . . . H72 H 0.8366 0.1966 0.6352 0.0899 1.0000 Uiso R . . . . . H73 H 0.8834 0.0848 0.6458 0.1000 1.0000 Uiso R . . . . . H74 H 0.9353 0.0221 0.6077 0.0829 1.0000 Uiso R . . . . . H76 H 0.9299 0.3339 0.5478 0.0929 1.0000 Uiso R . . . . . H77 H 1.0472 0.3982 0.5506 0.1020 1.0000 Uiso R . . . . . H78 H 1.1627 0.3473 0.5354 0.0961 1.0000 Uiso R . . . . . H79 H 1.1599 0.2362 0.5184 0.0830 1.0000 Uiso R . . . . . H81 H 0.6974 0.1721 0.4116 0.0830 1.0000 Uiso R . . . . . H82 H 0.7197 0.1602 0.3626 0.0889 1.0000 Uiso R . . . . . H83 H 0.8351 0.0999 0.3514 0.0938 1.0000 Uiso R . . . . . H84 H 0.9277 0.0601 0.3894 0.0840 1.0000 Uiso R . . . . . H86 H 0.5999 0.0859 0.4581 0.0880 1.0000 Uiso R . . . . . H87 H 0.5158 -0.0050 0.4630 0.1070 1.0000 Uiso R . . . . . H88 H 0.5733 -0.1141 0.4758 0.1110 1.0000 Uiso R . . . . . H89 H 0.7110 -0.1226 0.4860 0.0949 1.0000 Uiso R . . . . . H151 H 0.6892 0.0013 0.1257 0.1320 1.0000 Uiso R . . . . . H152 H 0.7660 0.0129 0.1290 0.1319 1.0000 Uiso R . . . . . H162 H 0.2154 0.0973 0.3604 0.1299 1.0000 Uiso R . . . . . H161 H 0.2949 0.1063 0.3642 0.1300 1.0000 Uiso R . . . . . H241 H 0.6362 0.2190 0.4671 0.1260 1.0000 Uiso R . . . . . H242 H 0.7048 0.2388 0.4819 0.1260 1.0000 Uiso R . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0745(12) 0.0559(11) 0.0671(11) -0.0043(9) -0.0050(9) 0.0021(9) Cu2 0.0852(13) 0.0600(11) 0.0609(11) 0.0040(9) -0.0042(9) -0.0051(9) Cu3 0.0774(12) 0.0611(11) 0.0600(11) 0.0051(9) -0.0017(9) -0.0039(9) Cu4 0.0848(13) 0.0663(12) 0.0728(12) -0.0036(10) -0.0021(10) 0.0025(10) Cu5 0.0867(13) 0.0603(11) 0.0628(11) -0.0029(9) 0.0042(9) -0.0035(10) Cu6 0.0796(13) 0.0611(12) 0.0857(13) -0.0098(10) 0.0102(10) -0.0066(10) Cu7 0.0846(13) 0.0715(13) 0.0711(12) -0.0090(10) 0.0094(10) -0.0101(10) Cu8 0.0962(14) 0.0641(12) 0.0630(11) -0.0011(9) -0.0007(10) -0.0107(10) Cu9 0.0828(13) 0.0744(13) 0.0601(11) 0.0012(9) 0.0033(9) -0.0017(10) Cu10 0.0945(14) 0.0632(12) 0.0635(11) 0.0064(9) -0.0011(10) -0.0020(10) Cu11 0.0889(14) 0.0753(13) 0.0626(12) 0.0032(10) -0.0008(10) -0.0010(11) Cu12 0.0918(14) 0.0739(13) 0.0643(12) -0.0005(10) 0.0035(10) -0.0024(11) Y1 0.0434(7) 0.0295(6) 0.0338(6) 0.0010(5) -0.0042(5) -0.0001(5) Y2 0.0444(7) 0.0296(6) 0.0390(7) -0.0003(5) -0.0093(5) -0.0004(5) Y3 0.0528(7) 0.0390(7) 0.0287(6) -0.0002(5) -0.0033(5) -0.0026(5) Cl1 0.071(2) 0.0422(19) 0.074(2) 0.0062(16) 0.0047(18) 0.0015(16) Cl2 0.074(2) 0.0416(18) 0.063(2) -0.0009(15) 0.0067(17) 0.0052(16) Cl3 0.068(2) 0.071(2) 0.084(3) -0.017(2) -0.023(2) 0.0040(19) Cl4 0.080(3) 0.068(2) 0.090(3) 0.009(2) -0.012(2) -0.008(2) Cl5 0.113(3) 0.054(2) 0.056(2) -0.0058(17) 0.019(2) -0.007(2) Cl6 0.136(4) 0.081(3) 0.062(2) -0.003(2) 0.014(2) -0.024(3) Cl7 0.091(3) 0.069(2) 0.088(3) 0.031(2) 0.033(2) 0.009(2) Cl8 0.078(2) 0.078(3) 0.067(2) -0.027(2) -0.0138(19) 0.006(2) Cl9 0.091(3) 0.079(3) 0.067(2) -0.007(2) 0.001(2) 0.011(2) C1 0.064(9) 0.068(11) 0.059(9) -0.009(8) -0.014(7) 0.002(8) C2 0.093(12) 0.055(9) 0.078(11) -0.005(9) 0.005(9) 0.014(8) C3 0.100(12) 0.067(12) 0.074(12) -0.025(9) 0.013(9) -0.002(9) C4 0.078(10) 0.058(10) 0.073(10) -0.019(8) 0.013(8) -0.001(8) C5 0.047(8) 0.040(9) 0.074(10) 0.001(8) 0.003(7) -0.006(6) C6 0.097(12) 0.048(10) 0.070(10) 0.006(8) 0.016(9) 0.004(8) C7 0.100(12) 0.043(9) 0.080(11) 0.016(8) 0.012(9) 0.002(8) C8 0.128(15) 0.059(11) 0.072(11) 0.004(9) 0.035(10) -0.009(10) C9 0.101(12) 0.057(11) 0.078(12) -0.019(9) 0.012(9) -0.001(9) C10 0.072(10) 0.062(11) 0.063(10) 0.003(9) 0.003(8) -0.015(8) C11 0.075(10) 0.061(11) 0.074(10) -0.006(8) -0.006(8) 0.005(8) C12 0.118(14) 0.058(10) 0.087(13) -0.002(10) -0.005(11) 0.026(10) C13 0.095(12) 0.063(11) 0.083(12) -0.022(9) 0.000(9) 0.021(9) C14 0.085(11) 0.095(14) 0.061(10) -0.008(9) 0.013(8) 0.003(9) C15 0.061(9) 0.058(10) 0.062(10) -0.015(8) 0.002(7) -0.012(7) C16 0.112(13) 0.038(9) 0.074(11) -0.001(8) -0.007(9) -0.012(8) C17 0.152(17) 0.070(11) 0.053(10) 0.020(9) 0.024(10) -0.024(11) C18 0.130(16) 0.103(15) 0.056(10) 0.010(10) 0.016(10) -0.041(13) C19 0.102(12) 0.062(11) 0.071(11) -0.006(8) 0.003(9) -0.018(9) C20 0.078(10) 0.063(11) 0.034(8) 0.012(8) -0.017(7) -0.025(8) C21 0.077(10) 0.079(11) 0.039(8) -0.006(8) 0.008(7) -0.005(9) C22 0.114(13) 0.058(10) 0.041(9) -0.008(7) 0.002(8) -0.023(9) C23 0.075(10) 0.058(9) 0.075(11) -0.015(8) 0.002(8) -0.021(8) C24 0.080(10) 0.054(9) 0.038(7) -0.009(7) -0.006(7) 0.003(8) C25 0.061(9) 0.048(9) 0.047(9) -0.009(7) -0.008(7) 0.016(7) C26 0.096(12) 0.056(9) 0.060(10) -0.007(7) -0.007(9) 0.001(9) C27 0.107(13) 0.073(11) 0.051(9) 0.009(8) -0.003(9) -0.001(10) C28 0.074(10) 0.091(12) 0.066(11) 0.018(9) -0.007(9) 0.006(9) C29 0.089(11) 0.071(10) 0.046(9) 0.018(7) -0.013(8) 0.009(9) C30 0.063(9) 0.057(9) 0.045(9) 0.007(7) -0.010(7) -0.007(7) C31 0.073(12) 0.064(11) 0.121(15) -0.027(10) -0.005(11) -0.006(9) C32 0.066(12) 0.069(12) 0.17(2) -0.019(13) 0.000(14) 0.008(10) C33 0.076(14) 0.053(11) 0.17(2) -0.013(12) -0.037(14) 0.017(9) C34 0.090(13) 0.044(9) 0.119(14) -0.002(9) -0.008(11) 0.020(9) C35 0.081(12) 0.033(8) 0.069(11) -0.005(7) -0.016(9) -0.006(8) C36 0.081(12) 0.072(12) 0.148(17) -0.041(11) 0.034(12) -0.023(10) C37 0.090(14) 0.097(15) 0.20(2) -0.047(16) 0.071(15) -0.026(12) C38 0.082(12) 0.060(10) 0.124(15) -0.013(10) 0.003(11) -0.012(9) C39 0.080(11) 0.055(10) 0.074(10) -0.004(8) 0.005(8) 0.000(8) C40 0.055(8) 0.046(8) 0.049(8) -0.003(7) -0.009(7) 0.000(7) C41 0.085(11) 0.061(10) 0.052(9) 0.003(8) -0.007(7) -0.015(8) C42 0.104(13) 0.064(11) 0.065(11) -0.008(8) -0.022(9) 0.004(9) C43 0.093(11) 0.052(9) 0.069(11) -0.002(8) -0.011(9) -0.012(8) C44 0.074(10) 0.047(9) 0.075(10) 0.006(8) -0.004(8) 0.000(8) C45 0.063(8) 0.043(8) 0.048(9) 0.008(7) -0.010(7) 0.010(7) C46 0.101(13) 0.062(10) 0.069(11) -0.010(8) -0.022(9) -0.013(10) C47 0.129(16) 0.074(12) 0.059(11) -0.005(10) -0.034(11) -0.012(11) C48 0.136(15) 0.054(10) 0.066(11) 0.006(9) -0.056(11) 0.009(10) C49 0.094(12) 0.066(10) 0.063(10) 0.009(8) -0.009(9) 0.016(9) C50 0.082(11) 0.049(9) 0.069(11) 0.008(8) -0.007(9) -0.021(8) C51 0.084(12) 0.065(10) 0.087(12) -0.021(9) 0.033(10) -0.023(9) C52 0.067(11) 0.087(12) 0.093(13) 0.003(10) 0.006(10) 0.026(9) C53 0.093(13) 0.075(11) 0.093(14) 0.018(10) 0.008(10) 0.008(10) C54 0.069(10) 0.055(9) 0.082(11) -0.011(8) 0.009(8) 0.019(8) C55 0.074(11) 0.035(8) 0.078(11) -0.018(7) -0.003(9) -0.006(7) C56 0.091(12) 0.089(13) 0.062(10) -0.005(9) 0.012(9) -0.021(10) C57 0.091(12) 0.087(12) 0.064(10) -0.015(9) 0.019(9) -0.043(10) C58 0.101(13) 0.078(11) 0.051(9) -0.007(8) 0.002(9) -0.023(10) C59 0.078(10) 0.063(10) 0.061(9) 0.005(8) 0.006(8) -0.016(8) C60 0.073(10) 0.049(9) 0.047(8) 0.000(7) -0.009(7) -0.003(8) C61 0.069(10) 0.068(10) 0.052(9) -0.001(7) -0.003(8) -0.005(9) C62 0.074(12) 0.084(13) 0.067(10) 0.001(9) 0.002(8) -0.017(9) C63 0.064(10) 0.085(12) 0.062(9) -0.003(9) 0.010(8) -0.002(9) C64 0.060(9) 0.079(10) 0.059(9) 0.003(8) 0.009(8) 0.004(8) C65 0.060(10) 0.085(12) 0.048(9) -0.010(8) -0.007(8) -0.016(9) C66 0.095(12) 0.072(11) 0.073(10) 0.014(9) 0.015(9) -0.009(10) C67 0.113(14) 0.050(10) 0.098(12) 0.039(9) 0.034(11) 0.005(9) C68 0.113(15) 0.079(12) 0.097(13) 0.030(10) 0.040(12) 0.024(11) C69 0.098(12) 0.079(12) 0.050(9) 0.000(8) 0.017(8) 0.009(10) C70 0.072(10) 0.051(10) 0.054(9) -0.008(7) 0.000(8) 0.001(8) C71 0.082(11) 0.080(11) 0.065(11) -0.003(9) 0.006(8) 0.001(9) C72 0.099(12) 0.073(12) 0.056(10) -0.012(8) 0.016(8) 0.003(9) C73 0.113(14) 0.091(13) 0.052(9) -0.009(9) 0.025(9) 0.000(11) C74 0.092(11) 0.057(9) 0.062(10) 0.007(8) 0.009(8) 0.000(8) C75 0.046(8) 0.070(10) 0.045(9) 0.012(8) 0.000(6) -0.004(7) C76 0.093(12) 0.069(12) 0.074(11) -0.005(9) 0.016(9) -0.007(10) C77 0.103(14) 0.064(11) 0.089(12) 0.001(9) 0.011(10) -0.009(11) C78 0.090(13) 0.062(11) 0.088(12) 0.004(9) -0.001(10) -0.017(9) C79 0.070(11) 0.055(10) 0.085(11) -0.011(8) 0.003(8) -0.009(8) C80 0.079(11) 0.066(11) 0.039(8) 0.005(7) -0.013(7) 0.014(9) C81 0.087(11) 0.055(9) 0.062(11) 0.001(7) -0.014(9) -0.006(8) C82 0.096(12) 0.080(11) 0.041(9) 0.025(8) -0.024(8) -0.012(10) C83 0.097(13) 0.086(12) 0.055(10) 0.008(9) 0.009(9) 0.010(10) C84 0.100(12) 0.079(11) 0.030(8) 0.019(7) -0.004(8) 0.010(9) C85 0.077(10) 0.035(7) 0.052(9) 0.006(6) -0.014(8) -0.011(7) C86 0.070(11) 0.085(12) 0.068(10) 0.003(8) 0.010(8) 0.005(10) C87 0.062(10) 0.102(14) 0.104(13) 0.013(11) 0.001(9) -0.017(11) C88 0.071(12) 0.092(14) 0.109(14) 0.012(11) -0.012(10) -0.019(10) C89 0.079(12) 0.079(12) 0.077(11) 0.007(9) -0.009(9) 0.015(10) C90 0.076(11) 0.065(11) 0.050(8) 0.000(7) 0.006(8) -0.006(9) O1 0.044(5) 0.044(5) 0.046(5) 0.001(4) -0.004(4) -0.005(4) O2 0.052(5) 0.046(5) 0.048(5) 0.001(4) 0.001(4) -0.001(4) O3 0.044(5) 0.045(5) 0.053(5) -0.005(4) -0.005(4) -0.001(4) O4 0.059(5) 0.046(5) 0.055(6) 0.006(4) -0.002(4) -0.009(4) O5 0.058(6) 0.061(6) 0.051(5) -0.006(4) 0.003(4) 0.007(5) O6 0.050(5) 0.049(5) 0.044(5) 0.004(4) -0.005(4) -0.005(4) O7 0.053(6) 0.040(5) 0.061(6) -0.009(4) -0.009(4) 0.001(4) O8 0.049(5) 0.056(5) 0.055(5) 0.004(4) -0.007(4) -0.005(4) O9 0.047(5) 0.046(5) 0.054(5) -0.004(4) -0.009(4) -0.003(4) O10 0.079(6) 0.049(5) 0.049(6) 0.006(4) -0.015(5) -0.004(5) O11 0.054(5) 0.045(6) 0.066(6) -0.006(4) 0.003(4) -0.008(4) O12 0.070(6) 0.043(6) 0.050(5) 0.001(4) 0.001(4) -0.006(4) O13 0.053(5) 0.047(6) 0.061(6) -0.009(4) -0.002(4) -0.007(4) O14 0.078(6) 0.048(6) 0.045(5) -0.001(4) -0.002(4) -0.009(5) O15 0.101(8) 0.087(8) 0.085(7) -0.020(6) 0.034(6) -0.025(6) O16 0.098(8) 0.112(9) 0.055(6) -0.014(6) 0.016(6) -0.028(7) O17 0.070(6) 0.054(5) 0.035(4) -0.006(4) -0.003(4) -0.001(4) O18 0.081(6) 0.046(6) 0.050(5) 0.005(4) 0.004(5) -0.010(5) O19 0.067(6) 0.057(5) 0.041(5) -0.007(4) 0.008(4) -0.006(4) O20 0.068(6) 0.056(6) 0.044(5) 0.013(4) -0.006(5) -0.005(5) O21 0.058(6) 0.058(6) 0.053(5) -0.003(4) -0.006(4) -0.002(4) O22 0.071(6) 0.055(6) 0.045(5) 0.007(4) 0.000(4) -0.007(5) O23 0.065(6) 0.060(6) 0.040(5) 0.000(4) 0.001(4) -0.004(5) O24 0.097(8) 0.075(7) 0.078(7) -0.003(6) -0.012(6) -0.008(6) N1 0.071(7) 0.031(6) 0.058(7) -0.006(5) 0.001(6) -0.002(5) N2 0.078(8) 0.031(7) 0.056(7) 0.003(6) -0.008(6) 0.001(5) N3 0.060(7) 0.052(8) 0.056(7) -0.005(6) 0.007(6) 0.004(5) N4 0.087(9) 0.056(8) 0.048(7) 0.001(6) 0.001(6) -0.013(6) N5 0.048(6) 0.051(6) 0.041(7) -0.008(5) 0.005(5) -0.003(5) N6 0.078(8) 0.037(6) 0.049(7) -0.003(5) 0.008(6) -0.001(5) N7 0.053(8) 0.051(7) 0.090(10) -0.022(7) -0.001(7) 0.006(6) N8 0.062(8) 0.054(7) 0.097(10) -0.016(7) 0.014(7) -0.018(6) N9 0.064(7) 0.054(7) 0.044(7) -0.003(6) -0.007(5) -0.008(5) N10 0.082(8) 0.050(7) 0.045(7) 0.000(6) -0.021(6) -0.009(6) N11 0.065(8) 0.064(8) 0.066(8) -0.016(6) 0.005(6) 0.000(6) N12 0.073(8) 0.068(8) 0.058(7) -0.017(6) 0.008(6) -0.021(7) N13 0.063(7) 0.062(8) 0.039(6) 0.005(6) 0.004(5) 0.005(6) N14 0.082(9) 0.039(6) 0.057(7) 0.006(6) -0.004(6) -0.001(6) N15 0.063(7) 0.066(8) 0.048(7) -0.010(6) 0.001(6) -0.001(6) N16 0.077(9) 0.049(8) 0.063(7) 0.000(6) -0.013(6) -0.008(7) N17 0.067(8) 0.057(7) 0.044(7) 0.003(5) 0.001(6) 0.000(6) N18 0.069(9) 0.059(8) 0.050(7) 0.001(6) 0.006(6) -0.001(6) _refine_ls_extinction_coef 320(50) _refine_ls_extinction_method 'Larson (1970), Equation 22' _oxford_refine_ls_scale 0.12371(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 . C2 . 1.35(2) yes C1 . N1 . 1.361(17) yes C1 . H1 . 0.928 no C2 . C3 . 1.35(2) yes C2 . H2 . 0.928 no C3 . C4 . 1.39(2) yes C3 . H3 . 0.932 no C4 . C5 . 1.373(19) yes C4 . H4 . 0.931 no C5 . N1 . 1.323(16) yes C5 . O11 . 1.326(15) yes C6 . C7 . 1.37(2) yes C6 . N2 . 1.328(17) yes C6 . H6 . 0.926 no C7 . C8 . 1.38(2) yes C7 . H7 . 0.929 no C8 . C9 . 1.38(2) yes C8 . H8 . 0.929 no C9 . C10 . 1.40(2) yes C9 . H9 . 0.928 no C10 . N2 . 1.326(18) yes C10 . O12 . 1.325(17) yes C11 . C12 . 1.39(2) yes C11 . N3 . 1.371(18) yes C11 . H11 . 0.931 no C12 . C13 . 1.38(2) yes C12 . H12 . 0.930 no C13 . C14 . 1.40(2) yes C13 . H13 . 0.929 no C14 . C15 . 1.40(2) yes C14 . H14 . 0.931 no C15 . N3 . 1.328(17) yes C15 . O13 . 1.329(16) yes C16 . C17 . 1.38(2) yes C16 . N4 . 1.352(18) yes C16 . H16 . 0.930 no C17 . C18 . 1.39(2) yes C17 . H17 . 0.931 no C18 . C19 . 1.38(2) yes C18 . H18 . 0.929 no C19 . C20 . 1.40(2) yes C19 . H19 . 0.931 no C20 . N4 . 1.342(18) yes C20 . O14 . 1.317(16) yes C21 . C22 . 1.349(19) yes C21 . N5 . 1.356(16) yes C21 . H21 . 0.929 no C22 . C23 . 1.34(2) yes C22 . H22 . 0.928 no C23 . C24 . 1.386(18) yes C23 . H23 . 0.931 no C24 . C25 . 1.407(19) yes C24 . H24 . 0.934 no C25 . N5 . 1.340(16) yes C25 . O3 . 1.324(14) yes C26 . C27 . 1.37(2) yes C26 . N6 . 1.377(17) yes C26 . H26 . 0.929 no C27 . C28 . 1.37(2) yes C27 . H27 . 0.927 no C28 . C29 . 1.343(19) yes C28 . H28 . 0.930 no C29 . C30 . 1.401(19) yes C29 . H29 . 0.930 no C30 . N6 . 1.326(17) yes C30 . O4 . 1.345(15) yes C31 . C32 . 1.31(3) yes C31 . N7 . 1.37(2) yes C31 . H31 . 0.929 no C32 . C33 . 1.40(3) yes C32 . H32 . 0.927 no C33 . C34 . 1.39(3) yes C33 . H33 . 0.926 no C34 . C35 . 1.42(2) yes C34 . H34 . 0.930 no C35 . N7 . 1.332(19) yes C35 . O7 . 1.302(18) yes C36 . C37 . 1.36(2) yes C36 . N8 . 1.36(2) yes C36 . H36 . 0.930 no C37 . C38 . 1.41(2) yes C37 . H37 . 0.931 no C38 . C39 . 1.37(2) yes C38 . H38 . 0.931 no C39 . C40 . 1.398(19) yes C39 . H39 . 0.930 no C40 . N8 . 1.325(17) yes C40 . O8 . 1.306(15) yes C41 . C42 . 1.37(2) yes C41 . N9 . 1.365(17) yes C41 . H41 . 0.933 no C42 . C43 . 1.38(2) yes C42 . H42 . 0.931 no C43 . C44 . 1.37(2) yes C43 . H43 . 0.927 no C44 . C45 . 1.403(19) yes C44 . H44 . 0.929 no C45 . N9 . 1.360(16) yes C45 . O9 . 1.310(15) yes C46 . C47 . 1.36(2) yes C46 . N10 . 1.354(18) yes C46 . H46 . 0.929 no C47 . C48 . 1.35(2) yes C47 . H47 . 0.927 no C48 . C49 . 1.35(2) yes C48 . H48 . 0.929 no C49 . C50 . 1.39(2) yes C49 . H49 . 0.926 no C50 . N10 . 1.351(19) yes C50 . O10 . 1.342(17) yes C51 . C52 . 1.30(2) yes C51 . N11 . 1.352(19) yes C51 . H51 . 0.927 no C52 . C53 . 1.36(2) yes C52 . H52 . 0.928 no C53 . C54 . 1.37(2) yes C53 . H53 . 0.926 no C54 . C55 . 1.42(2) yes C54 . H54 . 0.930 no C55 . N11 . 1.331(19) yes C55 . O5 . 1.334(17) yes C56 . C57 . 1.37(2) yes C56 . N12 . 1.362(19) yes C56 . H56 . 0.927 no C57 . C58 . 1.36(2) yes C57 . H57 . 0.926 no C58 . C59 . 1.38(2) yes C58 . H58 . 0.928 no C59 . C60 . 1.378(19) yes C59 . H59 . 0.929 no C60 . N12 . 1.346(18) yes C60 . O6 . 1.309(16) yes C61 . C62 . 1.35(2) yes C61 . N13 . 1.332(17) yes C61 . H61 . 0.931 no C62 . C63 . 1.37(2) yes C62 . H62 . 0.928 no C63 . C64 . 1.36(2) yes C63 . H63 . 0.928 no C64 . C65 . 1.38(2) yes C64 . H64 . 0.931 no C65 . N13 . 1.356(18) yes C65 . O23 . 1.328(16) yes C65 . Cu9 . 2.804(17) yes C66 . C67 . 1.38(2) yes C66 . N14 . 1.367(18) yes C66 . H66 . 0.931 no C67 . C68 . 1.34(2) yes C67 . H67 . 0.930 no C68 . C69 . 1.36(2) yes C68 . H68 . 0.932 no C69 . C70 . 1.39(2) yes C69 . H69 . 0.934 no C70 . N14 . 1.319(17) yes C70 . O22 . 1.327(16) yes C71 . C72 . 1.35(2) yes C71 . N15 . 1.354(18) yes C71 . H71 . 0.928 no C72 . C73 . 1.37(2) yes C72 . H72 . 0.927 no C73 . C74 . 1.40(2) yes C73 . H73 . 0.932 no C74 . C75 . 1.378(19) yes C74 . H74 . 0.930 no C75 . N15 . 1.351(17) yes C75 . O19 . 1.325(16) yes C76 . C77 . 1.35(2) yes C76 . N16 . 1.361(19) yes C76 . H76 . 0.929 no C77 . C78 . 1.39(2) yes C77 . H77 . 0.929 no C78 . C79 . 1.34(2) yes C78 . H78 . 0.928 no C79 . C80 . 1.39(2) yes C79 . H79 . 0.932 no C80 . N16 . 1.327(18) yes C80 . O18 . 1.370(17) yes C81 . C82 . 1.38(2) yes C81 . N17 . 1.349(17) yes C81 . H81 . 0.932 no C82 . C83 . 1.39(2) yes C82 . H82 . 0.932 no C83 . C84 . 1.35(2) yes C83 . H83 . 0.931 no C84 . C85 . 1.394(19) yes C84 . H84 . 0.933 no C85 . N17 . 1.334(17) yes C85 . O20 . 1.324(15) yes C86 . C87 . 1.34(2) yes C86 . N18 . 1.347(18) yes C86 . H86 . 0.929 no C87 . C88 . 1.39(2) yes C87 . H87 . 0.930 no C88 . C89 . 1.35(2) yes C88 . H88 . 0.930 no C89 . C90 . 1.41(2) yes C89 . H89 . 0.928 no C90 . N18 . 1.340(18) yes C90 . O21 . 1.312(17) yes N13 . Cu9 . 1.945(11) yes N14 . Cu10 . 1.974(10) yes N15 . Cu12 . 1.984(11) yes N16 . Cu12 . 1.973(12) yes N17 . Cu11 . 1.983(10) yes N18 . Cu11 . 1.976(11) yes O17 . Y3 2_756 2.266(8) yes O17 . Cu10 2_756 1.879(8) yes O17 . Y3 . 2.220(8) yes O17 . Cu9 . 1.870(9) yes O18 . Y3 2_756 2.308(8) yes O18 . Cu10 . 2.111(9) yes O19 . Y3 2_756 2.295(9) yes O19 . Cu9 . 2.114(8) yes O20 . Y3 . 2.301(8) yes O20 . Cu10 . 2.113(9) yes O20 . Cu11 . 2.854(9) yes O21 . Y3 . 2.324(9) yes O21 . Cu9 . 2.117(8) yes O22 . Cu10 . 2.800(9) yes O22 . Cu12 . 2.003(8) yes O22 . Cu11 . 1.951(9) yes O23 . Cu9 . 2.803(9) yes O23 . Cu12 . 1.997(9) yes O23 . Cu11 . 2.002(8) yes O24 . Cu11 . 2.311(11) yes O24 . H242 . 0.820 no O24 . H241 . 0.820 no Y3 . Y3 2_756 3.697(2) yes Y3 . Cu10 2_756 3.352(2) yes Y3 . Cu9 . 3.349(2) yes Y3 . Cl8 . 2.617(4) yes Cl1 . Cu1 . 2.450(4) yes Cl1 . Cu2 . 2.445(4) yes Cl2 . Cu3 . 2.404(4) yes Cl2 . Cu4 . 2.470(4) yes Cl3 . Y2 . 2.652(4) yes Cl4 . Y1 . 2.598(4) yes Cl5 . Cu5 . 2.541(4) yes Cl6 . Cu8 . 2.584(5) yes N1 . Cu1 . 1.946(10) yes N2 . Cu3 . 1.948(11) yes N3 . Cu4 . 1.928(10) yes N4 . Cu2 . 1.945(11) yes N5 . Cu5 . 1.973(10) yes N6 . Cu5 . 1.966(11) yes N7 . Cu6 . 1.981(12) yes N8 . Cu6 . 1.973(11) yes N9 . Cu8 . 1.976(10) yes N10 . Cu8 . 1.969(11) yes N11 . Cu7 . 1.967(12) yes N12 . Cu7 . 1.970(11) yes O1 . Cu1 . 1.876(8) yes O1 . Cu2 . 1.876(8) yes O1 . Y2 . 2.227(7) yes O1 . Y1 . 2.259(7) yes O2 . Cu3 . 1.858(8) yes O2 . Cu4 . 1.866(8) yes O2 . Y2 . 2.273(8) yes O2 . Y1 . 2.251(8) yes O3 . Cu1 . 2.140(8) yes O3 . Y1 . 2.299(8) yes O4 . Cu3 . 2.139(8) yes O4 . Y1 . 2.313(8) yes O5 . Cu4 . 2.145(9) yes O5 . Cu7 . 2.877(9) yes O5 . Y1 . 2.320(9) yes O6 . Cu2 . 2.126(8) yes O6 . Y1 . 2.296(8) yes O7 . Cu1 . 2.107(8) yes O7 . Y2 . 2.327(9) yes O8 . Cu3 . 2.201(8) yes O8 . Cu6 . 2.790(9) yes O8 . Y2 . 2.292(9) yes O9 . Cu4 . 2.185(8) yes O9 . Y2 . 2.282(8) yes O10 . Cu2 . 2.078(9) yes O10 . Y2 . 2.304(9) yes O11 . Cu1 . 2.806(9) yes O11 . Cu5 . 2.026(9) yes O11 . Cu6 . 1.967(8) yes O12 . Cu3 . 2.809(9) yes O12 . Cu5 . 1.978(8) yes O12 . Cu6 . 1.971(9) yes O13 . Cu4 . 2.818(9) yes O13 . Cu7 . 1.972(8) yes O13 . Cu8 . 1.998(9) yes O14 . Cu2 . 2.839(9) yes O14 . Cu7 . 1.986(9) yes O14 . Cu8 . 2.018(9) yes O15 . Cu6 . 2.429(10) yes O15 . H151 . 0.819 no O15 . H152 . 0.828 no O16 . Cu7 . 2.325(10) yes O16 . H162 . 0.831 no O16 . H161 . 0.822 no Cu1 . Cu2 . 3.027(3) yes Cu1 . Cu6 . 3.768(3) yes Cu1 . Y2 . 3.366(2) yes Cu1 . Y1 . 3.379(2) yes Cu2 . Cu8 . 3.841(3) yes Cu2 . Y2 . 3.342(2) yes Cu2 . Y1 . 3.368(2) yes Cu3 . Cu4 . 3.019(3) yes Cu3 . Cu6 . 3.792(3) yes Cu3 . Y2 . 3.397(2) yes Cu3 . Y1 . 3.360(2) yes Cu4 . Cu7 . 3.817(3) yes Cu4 . Y2 . 3.347(2) yes Cu4 . Y1 . 3.384(2) yes Cu5 . Cu6 . 3.132(3) yes Cu7 . Cu8 . 3.126(3) yes Cu9 . Cu10 2_756 3.047(3) yes Cu9 . Cu11 . 3.841(3) yes Cu9 . Cl7 . 2.457(4) yes Cu10 . Cl7 2_756 2.476(4) yes Cu12 . Cu11 . 3.148(3) yes Cu12 . Cl9 . 2.506(5) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 . C1 . N1 . 122.8(14) yes C2 . C1 . H1 . 118.9 no N1 . C1 . H1 . 118.3 no C1 . C2 . C3 . 118.7(15) yes C1 . C2 . H2 . 120.7 no C3 . C2 . H2 . 120.7 no C2 . C3 . C4 . 120.1(15) yes C2 . C3 . H3 . 120.3 no C4 . C3 . H3 . 119.6 no C3 . C4 . C5 . 117.9(15) yes C3 . C4 . H4 . 121.2 no C5 . C4 . H4 . 120.9 no C4 . C5 . N1 . 122.2(13) yes C4 . C5 . O11 . 121.2(13) yes N1 . C5 . O11 . 116.6(12) yes C7 . C6 . N2 . 122.7(14) yes C7 . C6 . H6 . 118.5 no N2 . C6 . H6 . 118.8 no C6 . C7 . C8 . 118.2(14) yes C6 . C7 . H7 . 120.9 no C8 . C7 . H7 . 120.8 no C7 . C8 . C9 . 119.3(15) yes C7 . C8 . H8 . 120.3 no C9 . C8 . H8 . 120.4 no C8 . C9 . C10 . 119.0(14) yes C8 . C9 . H9 . 120.5 no C10 . C9 . H9 . 120.5 no C9 . C10 . N2 . 120.5(14) yes C9 . C10 . O12 . 120.5(14) yes N2 . C10 . O12 . 119.0(12) yes C12 . C11 . N3 . 122.5(15) yes C12 . C11 . H11 . 118.5 no N3 . C11 . H11 . 119.0 no C11 . C12 . C13 . 118.6(15) yes C11 . C12 . H12 . 120.9 no C13 . C12 . H12 . 120.4 no C12 . C13 . C14 . 119.6(15) yes C12 . C13 . H13 . 120.4 no C14 . C13 . H13 . 119.9 no C13 . C14 . C15 . 117.9(16) yes C13 . C14 . H14 . 121.0 no C15 . C14 . H14 . 121.1 no C14 . C15 . N3 . 123.6(14) yes C14 . C15 . O13 . 120.4(14) yes N3 . C15 . O13 . 115.8(12) yes C17 . C16 . N4 . 123.9(16) yes C17 . C16 . H16 . 118.2 no N4 . C16 . H16 . 117.9 no C16 . C17 . C18 . 115.9(15) yes C16 . C17 . H17 . 122.0 no C18 . C17 . H17 . 122.2 no C17 . C18 . C19 . 122.3(16) yes C17 . C18 . H18 . 119.1 no C19 . C18 . H18 . 118.6 no C18 . C19 . C20 . 117.1(16) yes C18 . C19 . H19 . 121.7 no C20 . C19 . H19 . 121.2 no C19 . C20 . N4 . 122.1(14) yes C19 . C20 . O14 . 120.0(15) yes N4 . C20 . O14 . 117.9(12) yes C22 . C21 . N5 . 125.0(13) yes C22 . C21 . H21 . 117.7 no N5 . C21 . H21 . 117.3 no C21 . C22 . C23 . 116.4(13) yes C21 . C22 . H22 . 121.8 no C23 . C22 . H22 . 121.8 no C22 . C23 . C24 . 122.4(14) yes C22 . C23 . H23 . 119.0 no C24 . C23 . H23 . 118.6 no C23 . C24 . C25 . 117.9(13) yes C23 . C24 . H24 . 121.4 no C25 . C24 . H24 . 120.7 no C24 . C25 . N5 . 119.9(11) yes C24 . C25 . O3 . 120.7(12) yes N5 . C25 . O3 . 119.4(12) yes C27 . C26 . N6 . 121.7(14) yes C27 . C26 . H26 . 119.6 no N6 . C26 . H26 . 118.7 no C26 . C27 . C28 . 117.9(14) yes C26 . C27 . H27 . 121.1 no C28 . C27 . H27 . 120.9 no C27 . C28 . C29 . 121.9(16) yes C27 . C28 . H28 . 119.2 no C29 . C28 . H28 . 118.9 no C28 . C29 . C30 . 118.0(15) yes C28 . C29 . H29 . 121.1 no C30 . C29 . H29 . 120.9 no C29 . C30 . N6 . 122.0(12) yes C29 . C30 . O4 . 120.4(13) yes N6 . C30 . O4 . 117.6(12) yes C32 . C31 . N7 . 123(2) yes C32 . C31 . H31 . 118.2 no N7 . C31 . H31 . 118.4 no C31 . C32 . C33 . 118.1(19) yes C31 . C32 . H32 . 121.0 no C33 . C32 . H32 . 121.0 no C32 . C33 . C34 . 120.9(18) yes C32 . C33 . H33 . 120.1 no C34 . C33 . H33 . 119.0 no C33 . C34 . C35 . 117.5(19) yes C33 . C34 . H34 . 121.4 no C35 . C34 . H34 . 121.1 no C34 . C35 . N7 . 120.0(16) yes C34 . C35 . O7 . 122.5(16) yes N7 . C35 . O7 . 117.5(12) yes C37 . C36 . N8 . 121.8(17) yes C37 . C36 . H36 . 119.1 no N8 . C36 . H36 . 119.2 no C36 . C37 . C38 . 118.2(17) yes C36 . C37 . H37 . 121.1 no C38 . C37 . H37 . 120.7 no C37 . C38 . C39 . 119.7(15) yes C37 . C38 . H38 . 120.2 no C39 . C38 . H38 . 120.1 no C38 . C39 . C40 . 119.0(15) yes C38 . C39 . H39 . 120.4 no C40 . C39 . H39 . 120.6 no C39 . C40 . N8 . 120.8(14) yes C39 . C40 . O8 . 122.3(13) yes N8 . C40 . O8 . 116.9(11) yes C42 . C41 . N9 . 121.8(14) yes C42 . C41 . H41 . 119.4 no N9 . C41 . H41 . 118.8 no C41 . C42 . C43 . 119.2(14) yes C41 . C42 . H42 . 120.4 no C43 . C42 . H42 . 120.4 no C42 . C43 . C44 . 119.7(14) yes C42 . C43 . H43 . 120.0 no C44 . C43 . H43 . 120.3 no C43 . C44 . C45 . 119.7(14) yes C43 . C44 . H44 . 120.0 no C45 . C44 . H44 . 120.3 no C44 . C45 . N9 . 120.2(12) yes C44 . C45 . O9 . 122.8(12) yes N9 . C45 . O9 . 116.9(11) yes C47 . C46 . N10 . 123.9(16) yes C47 . C46 . H46 . 118.3 no N10 . C46 . H46 . 117.8 no C46 . C47 . C48 . 117.7(15) yes C46 . C47 . H47 . 121.3 no C48 . C47 . H47 . 121.0 no C47 . C48 . C49 . 120.7(16) yes C47 . C48 . H48 . 119.8 no C49 . C48 . H48 . 119.5 no C48 . C49 . C50 . 119.9(16) yes C48 . C49 . H49 . 120.0 no C50 . C49 . H49 . 120.0 no C49 . C50 . N10 . 120.4(14) yes C49 . C50 . O10 . 122.8(15) yes N10 . C50 . O10 . 116.7(13) yes C52 . C51 . N11 . 124.3(16) yes C52 . C51 . H51 . 118.0 no N11 . C51 . H51 . 117.7 no C51 . C52 . C53 . 119.1(16) yes C51 . C52 . H52 . 120.7 no C53 . C52 . H52 . 120.2 no C52 . C53 . C54 . 119.9(16) yes C52 . C53 . H53 . 120.5 no C54 . C53 . H53 . 119.6 no C53 . C54 . C55 . 118.6(15) yes C53 . C54 . H54 . 120.7 no C55 . C54 . H54 . 120.7 no C54 . C55 . N11 . 119.1(14) yes C54 . C55 . O5 . 119.7(14) yes N11 . C55 . O5 . 121.2(13) yes C57 . C56 . N12 . 122.7(16) yes C57 . C56 . H56 . 118.5 no N12 . C56 . H56 . 118.8 no C56 . C57 . C58 . 117.3(15) yes C56 . C57 . H57 . 121.5 no C58 . C57 . H57 . 121.2 no C57 . C58 . C59 . 120.9(15) yes C57 . C58 . H58 . 119.3 no C59 . C58 . H58 . 119.8 no C58 . C59 . C60 . 119.6(15) yes C58 . C59 . H59 . 120.3 no C60 . C59 . H59 . 120.1 no C59 . C60 . N12 . 120.2(14) yes C59 . C60 . O6 . 122.2(14) yes N12 . C60 . O6 . 117.7(12) yes C62 . C61 . N13 . 121.7(14) yes C62 . C61 . H61 . 119.0 no N13 . C61 . H61 . 119.3 no C61 . C62 . C63 . 119.8(15) yes C61 . C62 . H62 . 120.2 no C63 . C62 . H62 . 120.0 no C62 . C63 . C64 . 119.8(15) yes C62 . C63 . H63 . 120.1 no C64 . C63 . H63 . 120.1 no C63 . C64 . C65 . 117.9(15) yes C63 . C64 . H64 . 121.2 no C65 . C64 . H64 . 120.8 no C64 . C65 . N13 . 122.2(14) yes C64 . C65 . O23 . 122.6(15) yes N13 . C65 . O23 . 115.2(13) yes C64 . C65 . Cu9 . 161.0(12) yes N13 . C65 . Cu9 . 38.9(7) yes O23 . C65 . Cu9 . 76.2(8) yes C67 . C66 . N14 . 117.9(15) yes C67 . C66 . H66 . 121.1 no N14 . C66 . H66 . 121.1 no C66 . C67 . C68 . 120.6(15) yes C66 . C67 . H67 . 119.3 no C68 . C67 . H67 . 120.1 no C67 . C68 . C69 . 120.0(16) yes C67 . C68 . H68 . 120.1 no C69 . C68 . H68 . 119.9 no C68 . C69 . C70 . 119.9(15) yes C68 . C69 . H69 . 119.9 no C70 . C69 . H69 . 120.2 no C69 . C70 . N14 . 119.2(14) yes C69 . C70 . O22 . 123.5(14) yes N14 . C70 . O22 . 117.2(12) yes C72 . C71 . N15 . 124.1(16) yes C72 . C71 . H71 . 118.2 no N15 . C71 . H71 . 117.7 no C71 . C72 . C73 . 119.7(15) yes C71 . C72 . H72 . 120.2 no C73 . C72 . H72 . 120.1 no C72 . C73 . C74 . 117.5(15) yes C72 . C73 . H73 . 121.3 no C74 . C73 . H73 . 121.2 no C73 . C74 . C75 . 120.2(15) yes C73 . C74 . H74 . 119.8 no C75 . C74 . H74 . 119.9 no C74 . C75 . N15 . 121.3(13) yes C74 . C75 . O19 . 122.3(13) yes N15 . C75 . O19 . 116.2(11) yes C77 . C76 . N16 . 122.3(16) yes C77 . C76 . H76 . 119.0 no N16 . C76 . H76 . 118.7 no C76 . C77 . C78 . 117.6(16) yes C76 . C77 . H77 . 121.4 no C78 . C77 . H77 . 121.0 no C77 . C78 . C79 . 121.6(16) yes C77 . C78 . H78 . 119.4 no C79 . C78 . H78 . 119.1 no C78 . C79 . C80 . 118.0(15) yes C78 . C79 . H79 . 121.0 no C80 . C79 . H79 . 120.9 no C79 . C80 . N16 . 122.0(14) yes C79 . C80 . O18 . 120.0(14) yes N16 . C80 . O18 . 117.9(14) yes C82 . C81 . N17 . 121.7(15) yes C82 . C81 . H81 . 119.1 no N17 . C81 . H81 . 119.2 no C81 . C82 . C83 . 119.0(14) yes C81 . C82 . H82 . 120.7 no C83 . C82 . H82 . 120.3 no C82 . C83 . C84 . 119.4(14) yes C82 . C83 . H83 . 120.9 no C84 . C83 . H83 . 119.7 no C83 . C84 . C85 . 119.3(15) yes C83 . C84 . H84 . 120.7 no C85 . C84 . H84 . 120.0 no C84 . C85 . N17 . 121.8(12) yes C84 . C85 . O20 . 121.1(14) yes N17 . C85 . O20 . 117.1(12) yes C87 . C86 . N18 . 123.9(16) yes C87 . C86 . H86 . 118.3 no N18 . C86 . H86 . 117.9 no C86 . C87 . C88 . 118.3(16) yes C86 . C87 . H87 . 120.7 no C88 . C87 . H87 . 120.9 no C87 . C88 . C89 . 118.5(16) yes C87 . C88 . H88 . 121.0 no C89 . C88 . H88 . 120.5 no C88 . C89 . C90 . 121.6(16) yes C88 . C89 . H89 . 119.0 no C90 . C89 . H89 . 119.4 no C89 . C90 . N18 . 118.6(14) yes C89 . C90 . O21 . 122.8(14) yes N18 . C90 . O21 . 118.5(13) yes C65 . N13 . C61 . 118.4(12) yes C65 . N13 . Cu9 . 115.1(10) yes C61 . N13 . Cu9 . 126.5(10) yes C66 . N14 . C70 . 122.4(13) yes C66 . N14 . Cu10 . 123.6(11) yes C70 . N14 . Cu10 . 113.9(9) yes C71 . N15 . C75 . 117.0(12) yes C71 . N15 . Cu12 . 124.8(10) yes C75 . N15 . Cu12 . 118.0(9) yes C76 . N16 . C80 . 118.5(13) yes C76 . N16 . Cu12 . 122.4(12) yes C80 . N16 . Cu12 . 119.1(10) yes C81 . N17 . C85 . 118.9(12) yes C81 . N17 . Cu11 . 125.7(11) yes C85 . N17 . Cu11 . 115.3(9) yes C86 . N18 . C90 . 119.1(13) yes C86 . N18 . Cu11 . 124.8(11) yes C90 . N18 . Cu11 . 115.8(10) yes Y3 2_756 O17 . Cu10 2_756 109.1(4) yes Y3 2_756 O17 . Y3 . 111.0(4) yes Cu10 2_756 O17 . Y3 . 109.4(4) yes Y3 2_756 O17 . Cu9 . 109.0(4) yes Cu10 2_756 O17 . Cu9 . 108.7(4) yes Y3 . O17 . Cu9 . 109.6(4) yes C80 . O18 . Y3 2_756 137.6(7) yes C80 . O18 . Cu10 . 123.9(7) yes Y3 2_756 O18 . Cu10 . 98.6(3) yes C75 . O19 . Y3 2_756 139.8(8) yes C75 . O19 . Cu9 . 119.6(8) yes Y3 2_756 O19 . Cu9 . 99.8(3) yes C85 . O20 . Y3 . 136.8(7) yes C85 . O20 . Cu10 . 122.8(7) yes Y3 . O20 . Cu10 . 100.0(3) yes C85 . O20 . Cu11 . 75.2(8) yes Y3 . O20 . Cu11 . 106.3(3) yes Cu10 . O20 . Cu11 . 97.4(3) yes C90 . O21 . Y3 . 143.7(8) yes C90 . O21 . Cu9 . 118.4(8) yes Y3 . O21 . Cu9 . 97.8(4) yes C70 . O22 . Cu10 . 75.5(8) yes C70 . O22 . Cu12 . 125.2(8) yes Cu10 . O22 . Cu12 . 108.4(3) yes C70 . O22 . Cu11 . 127.3(8) yes Cu10 . O22 . Cu11 . 103.4(3) yes Cu12 . O22 . Cu11 . 105.5(4) yes C65 . O23 . Cu9 . 76.4(8) yes C65 . O23 . Cu12 . 127.4(8) yes Cu9 . O23 . Cu12 . 109.7(3) yes C65 . O23 . Cu11 . 125.6(8) yes Cu9 . O23 . Cu11 . 104.9(3) yes Cu12 . O23 . Cu11 . 103.8(4) yes Cu11 . O24 . H242 . 106.4 no Cu11 . O24 . H241 . 145.3 no H242 . O24 . H241 . 105.0 no Y3 2_756 Y3 . Cu10 2_756 57.13(4) yes Y3 2_756 Y3 . O21 . 92.5(2) yes Cu10 2_756 Y3 . O21 . 84.7(2) yes Y3 2_756 Y3 . O18 2_756 93.3(2) yes Cu10 2_756 Y3 . O18 2_756 38.5(2) yes O21 . Y3 . O18 2_756 95.7(3) yes Y3 2_756 Y3 . O20 . 91.5(2) yes Cu10 2_756 Y3 . O20 . 145.5(2) yes O21 . Y3 . O20 . 82.8(3) yes O18 2_756 Y3 . O20 . 175.0(3) yes Y3 2_756 Y3 . O19 2_756 91.6(2) yes Cu10 2_756 Y3 . O19 2_756 98.5(2) yes O21 . Y3 . O19 2_756 175.7(3) yes O18 2_756 Y3 . O19 2_756 85.1(3) yes O20 . Y3 . O19 2_756 96.0(3) yes Y3 2_756 Y3 . O17 2_756 34.1(2) yes Cu10 2_756 Y3 . O17 2_756 86.9(2) yes O21 . Y3 . O17 2_756 113.8(3) yes O18 2_756 Y3 . O17 2_756 115.6(3) yes O20 . Y3 . O17 2_756 69.3(3) yes Y3 2_756 Y3 . O17 . 34.9(2) yes Cu10 2_756 Y3 . O17 . 31.9(2) yes O21 . Y3 . O17 . 70.2(3) yes O18 2_756 Y3 . O17 . 69.9(3) yes O20 . Y3 . O17 . 113.8(3) yes Y3 2_756 Y3 . Cu9 . 56.97(4) yes Cu10 2_756 Y3 . Cu9 . 54.08(5) yes O21 . Y3 . Cu9 . 38.8(2) yes O18 2_756 Y3 . Cu9 . 83.1(2) yes O20 . Y3 . Cu9 . 98.5(2) yes Y3 2_756 Y3 . Cl8 . 179.48(11) yes Cu10 2_756 Y3 . Cl8 . 123.35(11) yes O21 . Y3 . Cl8 . 87.4(2) yes O18 2_756 Y3 . Cl8 . 87.2(2) yes O20 . Y3 . Cl8 . 88.0(2) yes O19 2_756 Y3 . O17 2_756 69.4(3) yes O19 2_756 Y3 . O17 . 113.9(3) yes O17 2_756 Y3 . O17 . 69.0(4) yes O19 2_756 Y3 . Cu9 . 145.5(2) yes O17 2_756 Y3 . Cu9 . 86.8(2) yes O17 . Y3 . Cu9 . 31.7(2) yes O19 2_756 Y3 . Cl8 . 88.5(2) yes O17 2_756 Y3 . Cl8 . 145.6(2) yes O17 . Y3 . Cl8 . 145.4(2) yes Cu9 . Y3 . Cl8 . 123.04(11) yes Cu1 . Cl1 . Cu2 . 76.42(11) yes Cu3 . Cl2 . Cu4 . 76.55(11) yes C1 . N1 . C5 . 118.2(12) yes C1 . N1 . Cu1 . 126.6(10) yes C5 . N1 . Cu1 . 115.0(9) yes C6 . N2 . C10 . 120.1(12) yes C6 . N2 . Cu3 . 126.7(10) yes C10 . N2 . Cu3 . 113.2(9) yes C11 . N3 . C15 . 117.6(12) yes C11 . N3 . Cu4 . 125.9(10) yes C15 . N3 . Cu4 . 116.5(9) yes C16 . N4 . C20 . 118.6(13) yes C16 . N4 . Cu2 . 126.3(11) yes C20 . N4 . Cu2 . 114.4(9) yes C21 . N5 . C25 . 118.2(11) yes C21 . N5 . Cu5 . 125.7(9) yes C25 . N5 . Cu5 . 115.8(8) yes C26 . N6 . C30 . 118.4(12) yes C26 . N6 . Cu5 . 122.6(10) yes C30 . N6 . Cu5 . 118.5(9) yes C31 . N7 . C35 . 120.1(15) yes C31 . N7 . Cu6 . 122.8(13) yes C35 . N7 . Cu6 . 117.1(10) yes C36 . N8 . C40 . 120.5(12) yes C36 . N8 . Cu6 . 125.5(11) yes C40 . N8 . Cu6 . 113.9(9) yes C41 . N9 . C45 . 119.3(11) yes C41 . N9 . Cu8 . 123.4(9) yes C45 . N9 . Cu8 . 117.2(8) yes C46 . N10 . C50 . 117.4(13) yes C46 . N10 . Cu8 . 125.2(12) yes C50 . N10 . Cu8 . 117.4(9) yes C51 . N11 . C55 . 118.8(14) yes C51 . N11 . Cu7 . 127.8(12) yes C55 . N11 . Cu7 . 113.2(10) yes C56 . N12 . C60 . 119.2(13) yes C56 . N12 . Cu7 . 124.4(10) yes C60 . N12 . Cu7 . 116.1(9) yes Cu1 . O1 . Cu2 . 107.5(4) yes Cu1 . O1 . Y2 . 109.9(4) yes Cu2 . O1 . Y2 . 108.7(3) yes Cu1 . O1 . Y1 . 109.2(3) yes Cu2 . O1 . Y1 . 108.7(3) yes Y2 . O1 . Y1 . 112.6(3) yes Cu3 . O2 . Cu4 . 108.3(4) yes Cu3 . O2 . Y2 . 110.2(4) yes Cu4 . O2 . Y2 . 107.5(4) yes Cu3 . O2 . Y1 . 109.3(4) yes Cu4 . O2 . Y1 . 110.2(4) yes Y2 . O2 . Y1 . 111.2(3) yes C25 . O3 . Cu1 . 120.1(7) yes C25 . O3 . Y1 . 140.7(7) yes Cu1 . O3 . Y1 . 99.1(3) yes C30 . O4 . Cu3 . 127.9(7) yes C30 . O4 . Y1 . 134.2(7) yes Cu3 . O4 . Y1 . 97.9(3) yes C55 . O5 . Cu4 . 123.2(7) yes C55 . O5 . Cu7 . 72.2(8) yes Cu4 . O5 . Cu7 . 97.9(3) yes C55 . O5 . Y1 . 138.3(8) yes Cu4 . O5 . Y1 . 98.5(3) yes Cu7 . O5 . Y1 . 104.2(3) yes C60 . O6 . Cu2 . 122.1(7) yes C60 . O6 . Y1 . 138.5(7) yes Cu2 . O6 . Y1 . 99.2(3) yes C35 . O7 . Cu1 . 125.3(7) yes C35 . O7 . Y2 . 136.0(7) yes Cu1 . O7 . Y2 . 98.6(4) yes C40 . O8 . Cu3 . 117.6(7) yes C40 . O8 . Cu6 . 76.4(7) yes Cu3 . O8 . Cu6 . 98.2(3) yes C40 . O8 . Y2 . 143.4(7) yes Cu3 . O8 . Y2 . 98.2(3) yes Cu6 . O8 . Y2 . 107.5(3) yes C45 . O9 . Cu4 . 119.2(7) yes C45 . O9 . Y2 . 143.4(7) yes Cu4 . O9 . Y2 . 97.0(3) yes C50 . O10 . Cu2 . 119.7(8) yes C50 . O10 . Y2 . 140.7(8) yes Cu2 . O10 . Y2 . 99.3(3) yes C5 . O11 . Cu1 . 75.1(7) yes C5 . O11 . Cu5 . 125.0(8) yes Cu1 . O11 . Cu5 . 108.1(3) yes C5 . O11 . Cu6 . 130.2(8) yes Cu1 . O11 . Cu6 . 102.9(3) yes Cu5 . O11 . Cu6 . 103.3(4) yes C10 . O12 . Cu3 . 74.0(8) yes C10 . O12 . Cu5 . 127.7(8) yes Cu3 . O12 . Cu5 . 109.0(4) yes C10 . O12 . Cu6 . 125.6(8) yes Cu3 . O12 . Cu6 . 103.6(3) yes Cu5 . O12 . Cu6 . 105.0(4) yes C15 . O13 . Cu4 . 75.0(7) yes C15 . O13 . Cu7 . 128.6(8) yes Cu4 . O13 . Cu7 . 104.3(3) yes C15 . O13 . Cu8 . 126.1(8) yes Cu4 . O13 . Cu8 . 106.4(3) yes Cu7 . O13 . Cu8 . 103.9(4) yes C20 . O14 . Cu2 . 74.0(8) yes C20 . O14 . Cu7 . 126.2(8) yes Cu2 . O14 . Cu7 . 107.0(3) yes C20 . O14 . Cu8 . 130.0(8) yes Cu2 . O14 . Cu8 . 103.2(4) yes Cu7 . O14 . Cu8 . 102.7(4) yes Cu6 . O15 . H151 . 104.7 no Cu6 . O15 . H152 . 136.6 no H151 . O15 . H152 . 101.7 no Cu7 . O16 . H162 . 146.4 no Cu7 . O16 . H161 . 105.4 no H162 . O16 . H161 . 105.2 no O3 . Cu1 . Cl1 . 107.1(2) yes O3 . Cu1 . O7 . 134.4(3) yes Cl1 . Cu1 . O7 . 113.7(3) yes O3 . Cu1 . O11 . 74.5(3) yes Cl1 . Cu1 . O11 . 152.0(2) yes O7 . Cu1 . O11 . 78.7(3) yes O3 . Cu1 . N1 . 96.1(4) yes Cl1 . Cu1 . N1 . 99.6(3) yes O7 . Cu1 . N1 . 96.3(4) yes O11 . Cu1 . N1 . 52.9(4) yes O3 . Cu1 . O1 . 81.0(3) yes Cl1 . Cu1 . O1 . 87.9(3) yes O7 . Cu1 . O1 . 81.2(3) yes O11 . Cu1 . O1 . 119.6(3) yes N1 . Cu1 . O1 . 172.5(4) yes O3 . Cu1 . Cu2 . 94.8(2) yes Cl1 . Cu1 . Cu2 . 51.71(10) yes O7 . Cu1 . Cu2 . 94.9(3) yes O11 . Cu1 . Cu2 . 155.75(19) yes N1 . Cu1 . Cu2 . 151.2(3) yes O3 . Cu1 . Cu6 . 92.9(2) yes Cl1 . Cu1 . Cu6 . 159.53(11) yes O7 . Cu1 . Cu6 . 49.9(2) yes O11 . Cu1 . Cu6 . 30.60(16) yes N1 . Cu1 . Cu6 . 73.4(3) yes O3 . Cu1 . Y2 . 106.1(2) yes Cl1 . Cu1 . Y2 . 107.25(10) yes O7 . Cu1 . Y2 . 43.1(2) yes O11 . Cu1 . Y2 . 98.76(17) yes N1 . Cu1 . Y2 . 137.7(3) yes O3 . Cu1 . Y1 . 42.2(2) yes Cl1 . Cu1 . Y1 . 103.42(10) yes O7 . Cu1 . Y1 . 107.0(2) yes O11 . Cu1 . Y1 . 96.06(18) yes N1 . Cu1 . Y1 . 136.8(3) yes O1 . Cu1 . Cu2 . 36.2(2) yes O1 . Cu1 . Cu6 . 99.8(2) yes Cu2 . Cu1 . Cu6 . 132.53(7) yes O1 . Cu1 . Y2 . 38.5(2) yes Cu2 . Cu1 . Y2 . 62.77(5) yes Cu6 . Cu1 . Y2 . 70.09(5) yes O1 . Cu1 . Y1 . 39.1(2) yes Cu2 . Cu1 . Y1 . 63.16(5) yes Cu6 . Cu1 . Y1 . 94.27(5) yes Y2 . Cu1 . Y1 . 67.19(4) yes Cu1 . Cu2 . Cl1 . 51.87(9) yes Cu1 . Cu2 . O6 . 95.7(2) yes Cl1 . Cu2 . O6 . 108.1(2) yes Cu1 . Cu2 . O10 . 96.1(3) yes Cl1 . Cu2 . O10 . 115.2(3) yes O6 . Cu2 . O10 . 132.6(3) yes Cu1 . Cu2 . N4 . 149.9(4) yes Cl1 . Cu2 . N4 . 98.1(4) yes O6 . Cu2 . N4 . 94.2(4) yes O10 . Cu2 . N4 . 97.8(4) yes Cu1 . Cu2 . O14 . 156.84(19) yes Cl1 . Cu2 . O14 . 150.6(2) yes O6 . Cu2 . O14 . 73.3(3) yes O10 . Cu2 . O14 . 78.1(3) yes N4 . Cu2 . O14 . 52.9(4) yes Cu1 . Cu2 . O1 . 36.2(2) yes Cl1 . Cu2 . O1 . 88.0(3) yes O6 . Cu2 . O1 . 81.4(3) yes O10 . Cu2 . O1 . 81.7(3) yes N4 . Cu2 . O1 . 173.4(5) yes Cu1 . Cu2 . Cu8 . 134.56(7) yes Cl1 . Cu2 . Cu8 . 157.68(11) yes O6 . Cu2 . Cu8 . 93.1(2) yes O10 . Cu2 . Cu8 . 48.5(3) yes N4 . Cu2 . Cu8 . 72.9(4) yes Cu1 . Cu2 . Y2 . 63.58(5) yes Cl1 . Cu2 . Y2 . 108.11(11) yes O6 . Cu2 . Y2 . 106.1(2) yes O10 . Cu2 . Y2 . 42.9(2) yes N4 . Cu2 . Y2 . 139.3(3) yes Cu1 . Cu2 . Y1 . 63.53(5) yes Cl1 . Cu2 . Y1 . 103.85(10) yes O6 . Cu2 . Y1 . 42.3(2) yes O10 . Cu2 . Y1 . 106.7(2) yes N4 . Cu2 . Y1 . 135.5(4) yes O14 . Cu2 . O1 . 120.7(3) yes O14 . Cu2 . Cu8 . 30.75(18) yes O1 . Cu2 . Cu8 . 102.3(2) yes O14 . Cu2 . Y2 . 99.27(18) yes O1 . Cu2 . Y2 . 39.1(2) yes Cu8 . Cu2 . Y2 . 71.13(5) yes O14 . Cu2 . Y1 . 96.31(18) yes O1 . Cu2 . Y1 . 39.4(2) yes Cu8 . Cu2 . Y1 . 96.45(6) yes Y2 . Cu2 . Y1 . 67.59(4) yes O8 . Cu3 . O4 . 131.9(3) yes O8 . Cu3 . Cl2 . 103.7(2) yes O4 . Cu3 . Cl2 . 120.0(3) yes O8 . Cu3 . O12 . 75.9(3) yes O4 . Cu3 . O12 . 74.6(3) yes Cl2 . Cu3 . O12 . 151.7(2) yes O8 . Cu3 . N2 . 95.8(4) yes O4 . Cu3 . N2 . 96.3(4) yes Cl2 . Cu3 . N2 . 98.8(3) yes O12 . Cu3 . N2 . 53.8(4) yes O8 . Cu3 . O2 . 80.6(3) yes O4 . Cu3 . O2 . 81.7(3) yes Cl2 . Cu3 . O2 . 88.2(3) yes O12 . Cu3 . O2 . 119.1(3) yes N2 . Cu3 . O2 . 172.8(4) yes O8 . Cu3 . Cu4 . 95.3(2) yes O4 . Cu3 . Cu4 . 95.8(2) yes Cl2 . Cu3 . Cu4 . 52.72(10) yes O12 . Cu3 . Cu4 . 155.01(19) yes N2 . Cu3 . Cu4 . 151.2(3) yes O8 . Cu3 . Cu6 . 46.7(2) yes O4 . Cu3 . Cu6 . 93.8(2) yes Cl2 . Cu3 . Cu6 . 146.17(11) yes O12 . Cu3 . Cu6 . 30.35(18) yes N2 . Cu3 . Cu6 . 73.2(3) yes O8 . Cu3 . Y2 . 41.9(2) yes O4 . Cu3 . Y2 . 107.0(2) yes Cl2 . Cu3 . Y2 . 100.16(10) yes O12 . Cu3 . Y2 . 97.66(18) yes N2 . Cu3 . Y2 . 136.8(3) yes O8 . Cu3 . Y1 . 104.4(2) yes O4 . Cu3 . Y1 . 43.0(2) yes Cl2 . Cu3 . Y1 . 111.76(11) yes O12 . Cu3 . Y1 . 95.33(18) yes N2 . Cu3 . Y1 . 137.5(3) yes O2 . Cu3 . Cu4 . 35.9(2) yes O2 . Cu3 . Cu6 . 100.0(3) yes Cu4 . Cu3 . Cu6 . 131.83(7) yes O2 . Cu3 . Y2 . 38.9(2) yes Cu4 . Cu3 . Y2 . 62.55(5) yes Cu6 . Cu3 . Y2 . 69.49(5) yes O2 . Cu3 . Y1 . 39.2(2) yes Cu4 . Cu3 . Y1 . 63.80(5) yes Cu6 . Cu3 . Y1 . 94.16(5) yes Y2 . Cu3 . Y1 . 67.05(4) yes O9 . Cu4 . Cu3 . 97.3(2) yes O9 . Cu4 . Cl2 . 104.2(2) yes Cu3 . Cu4 . Cl2 . 50.73(9) yes O9 . Cu4 . O5 . 133.8(3) yes Cu3 . Cu4 . O5 . 93.6(2) yes Cl2 . Cu4 . O5 . 117.1(3) yes O9 . Cu4 . O13 . 75.9(3) yes Cu3 . Cu4 . O13 . 157.07(19) yes Cl2 . Cu4 . O13 . 152.0(2) yes O5 . Cu4 . O13 . 76.9(3) yes O9 . Cu4 . N3 . 94.7(4) yes Cu3 . Cu4 . N3 . 150.2(4) yes Cl2 . Cu4 . N3 . 99.8(4) yes O5 . Cu4 . N3 . 97.6(4) yes O13 . Cu4 . N3 . 52.7(4) yes O9 . Cu4 . O2 . 82.7(3) yes Cu3 . Cu4 . O2 . 35.7(2) yes Cl2 . Cu4 . O2 . 86.0(3) yes O5 . Cu4 . O2 . 80.6(3) yes O13 . Cu4 . O2 . 121.4(3) yes O9 . Cu4 . Cu7 . 94.4(2) yes Cu3 . Cu4 . Cu7 . 132.42(7) yes Cl2 . Cu4 . Cu7 . 160.73(11) yes O5 . Cu4 . Cu7 . 48.3(2) yes O13 . Cu4 . Cu7 . 30.05(16) yes O9 . Cu4 . Y2 . 42.6(2) yes Cu3 . Cu4 . Y2 . 64.26(5) yes Cl2 . Cu4 . Y2 . 100.08(10) yes O5 . Cu4 . Y2 . 107.1(2) yes O13 . Cu4 . Y2 . 98.29(18) yes O9 . Cu4 . Y1 . 105.9(2) yes Cu3 . Cu4 . Y1 . 63.00(5) yes Cl2 . Cu4 . Y1 . 109.22(10) yes O5 . Cu4 . Y1 . 42.7(2) yes O13 . Cu4 . Y1 . 97.35(18) yes N3 . Cu4 . O2 . 174.0(4) yes N3 . Cu4 . Cu7 . 73.3(3) yes O2 . Cu4 . Cu7 . 101.5(2) yes N3 . Cu4 . Y2 . 136.3(3) yes O2 . Cu4 . Y2 . 40.4(2) yes Cu7 . Cu4 . Y2 . 96.97(6) yes N3 . Cu4 . Y1 . 138.3(3) yes O2 . Cu4 . Y1 . 38.6(2) yes Cu7 . Cu4 . Y1 . 69.43(5) yes Y2 . Cu4 . Y1 . 67.35(5) yes Cl5 . Cu5 . O11 . 94.1(3) yes Cl5 . Cu5 . O12 . 94.5(3) yes O11 . Cu5 . O12 . 75.0(3) yes Cl5 . Cu5 . N5 . 100.0(3) yes O11 . Cu5 . N5 . 92.4(4) yes O12 . Cu5 . N5 . 161.5(4) yes Cl5 . Cu5 . N6 . 100.2(3) yes O11 . Cu5 . N6 . 162.5(4) yes O12 . Cu5 . N6 . 93.7(4) yes N5 . Cu5 . N6 . 94.9(4) yes Cl5 . Cu5 . Cu6 . 93.76(12) yes O11 . Cu5 . Cu6 . 37.7(2) yes O12 . Cu5 . Cu6 . 37.4(3) yes N5 . Cu5 . Cu6 . 129.3(3) yes N6 . Cu5 . Cu6 . 130.3(3) yes O15 . Cu6 . Cu5 . 85.8(3) yes O15 . Cu6 . N7 . 99.5(5) yes Cu5 . Cu6 . N7 . 133.3(3) yes O15 . Cu6 . N8 . 98.8(5) yes Cu5 . Cu6 . N8 . 130.9(4) yes N7 . Cu6 . N8 . 94.3(5) yes O15 . Cu6 . O12 . 89.0(4) yes Cu5 . Cu6 . O12 . 37.6(2) yes N7 . Cu6 . O12 . 167.5(5) yes N8 . Cu6 . O12 . 93.4(4) yes O15 . Cu6 . O8 . 148.2(3) yes Cu5 . Cu6 . O8 . 101.98(18) yes N7 . Cu6 . O8 . 97.2(4) yes N8 . Cu6 . O8 . 52.8(4) yes O12 . Cu6 . O8 . 79.8(3) yes O15 . Cu6 . O11 . 87.2(4) yes Cu5 . Cu6 . O11 . 39.0(3) yes N7 . Cu6 . O11 . 94.6(4) yes N8 . Cu6 . O11 . 168.3(5) yes O12 . Cu6 . O11 . 76.5(4) yes O15 . Cu6 . Cu1 . 130.6(3) yes Cu5 . Cu6 . Cu1 . 68.90(6) yes N7 . Cu6 . Cu1 . 73.0(4) yes N8 . Cu6 . Cu1 . 130.0(4) yes O12 . Cu6 . Cu1 . 94.4(3) yes O15 . Cu6 . Cu3 . 132.0(3) yes Cu5 . Cu6 . Cu3 . 68.34(6) yes N7 . Cu6 . Cu3 . 127.8(4) yes N8 . Cu6 . Cu3 . 73.1(4) yes O12 . Cu6 . Cu3 . 46.1(2) yes O8 . Cu6 . O11 . 118.3(3) yes O8 . Cu6 . Cu1 . 80.31(19) yes O11 . Cu6 . Cu1 . 46.5(3) yes O8 . Cu6 . Cu3 . 35.07(16) yes O11 . Cu6 . Cu3 . 95.4(3) yes Cu1 . Cu6 . Cu3 . 77.67(5) yes O16 . Cu7 . O14 . 89.7(4) yes O16 . Cu7 . O13 . 91.1(4) yes O14 . Cu7 . O13 . 77.3(4) yes O16 . Cu7 . N12 . 99.4(4) yes O14 . Cu7 . N12 . 91.7(4) yes O13 . Cu7 . N12 . 164.9(5) yes O16 . Cu7 . N11 . 98.7(5) yes O14 . Cu7 . N11 . 168.7(5) yes O13 . Cu7 . N11 . 94.8(4) yes N12 . Cu7 . N11 . 94.4(5) yes O16 . Cu7 . O5 . 148.0(4) yes O14 . Cu7 . O5 . 116.3(3) yes O13 . Cu7 . O5 . 77.9(3) yes N12 . Cu7 . O5 . 98.1(4) yes N11 . Cu7 . O5 . 53.3(4) yes O16 . Cu7 . Cu4 . 133.8(3) yes O14 . Cu7 . Cu4 . 94.2(3) yes O13 . Cu7 . Cu4 . 45.7(3) yes N12 . Cu7 . Cu4 . 126.4(4) yes N11 . Cu7 . Cu4 . 74.5(4) yes O16 . Cu7 . Cu8 . 89.0(3) yes O14 . Cu7 . Cu8 . 39.0(2) yes O13 . Cu7 . Cu8 . 38.4(3) yes N12 . Cu7 . Cu8 . 130.3(4) yes N11 . Cu7 . Cu8 . 132.9(3) yes O5 . Cu7 . Cu4 . 33.83(17) yes O5 . Cu7 . Cu8 . 99.67(18) yes Cu4 . Cu7 . Cu8 . 67.23(6) yes Cu7 . Cu8 . Cl6 . 93.18(13) yes Cu7 . Cu8 . O14 . 38.3(3) yes Cl6 . Cu8 . O14 . 93.7(3) yes Cu7 . Cu8 . O13 . 37.8(2) yes Cl6 . Cu8 . O13 . 93.5(3) yes O14 . Cu8 . O13 . 76.0(4) yes Cu7 . Cu8 . N9 . 127.7(3) yes Cl6 . Cu8 . N9 . 97.6(3) yes O14 . Cu8 . N9 . 162.8(4) yes O13 . Cu8 . N9 . 90.4(4) yes Cu7 . Cu8 . N10 . 130.4(3) yes Cl6 . Cu8 . N10 . 98.8(4) yes O14 . Cu8 . N10 . 92.7(4) yes O13 . Cu8 . N10 . 163.9(4) yes N9 . Cu8 . N10 . 98.3(4) yes Cu7 . Cu8 . Cu2 . 67.39(6) yes Cl6 . Cu8 . Cu2 . 135.46(12) yes O14 . Cu8 . Cu2 . 46.0(3) yes O13 . Cu8 . Cu2 . 93.3(2) yes N9 . Cu8 . Cu2 . 126.3(3) yes N10 . Cu8 . Cu2 . 70.6(3) yes Cu3 . Y2 . Cu1 . 89.00(5) yes Cu3 . Y2 . Cu4 . 53.19(5) yes Cu1 . Y2 . Cu4 . 113.36(5) yes Cu3 . Y2 . Cu2 . 112.53(5) yes Cu1 . Y2 . Cu2 . 53.65(5) yes Cu4 . Y2 . Cu2 . 89.38(6) yes Cu3 . Y2 . Cl3 . 124.35(11) yes Cu1 . Y2 . Cl3 . 121.54(10) yes Cu4 . Y2 . Cl3 . 125.09(10) yes Cu2 . Y2 . Cl3 . 123.08(11) yes Cu3 . Y2 . O7 . 99.7(2) yes Cu1 . Y2 . O7 . 38.2(2) yes Cu4 . Y2 . O7 . 146.0(2) yes Cu2 . Y2 . O7 . 83.0(2) yes Cl3 . Y2 . O7 . 85.8(2) yes Cu3 . Y2 . O10 . 144.3(2) yes Cu1 . Y2 . O10 . 83.3(2) yes Cu4 . Y2 . O10 . 98.5(2) yes Cu2 . Y2 . O10 . 37.9(2) yes Cl3 . Y2 . O10 . 88.7(2) yes Cu3 . Y2 . O8 . 39.9(2) yes Cu1 . Y2 . O8 . 96.9(2) yes Cu4 . Y2 . O8 . 85.3(2) yes Cu2 . Y2 . O8 . 144.6(2) yes Cl3 . Y2 . O8 . 87.6(2) yes Cu3 . Y2 . O9 . 85.6(2) yes Cu1 . Y2 . O9 . 146.4(2) yes Cu4 . Y2 . O9 . 40.39(19) yes Cu2 . Y2 . O9 . 98.4(2) yes Cl3 . Y2 . O9 . 88.1(2) yes Cu3 . Y2 . O2 . 30.9(2) yes Cu1 . Y2 . O2 . 86.4(2) yes Cu4 . Y2 . O2 . 32.1(2) yes Cu2 . Y2 . O2 . 86.6(2) yes Cl3 . Y2 . O2 . 147.1(2) yes Cu3 . Y2 . O1 . 85.70(19) yes Cu1 . Y2 . O1 . 31.6(2) yes Cu4 . Y2 . O1 . 86.7(2) yes Cu2 . Y2 . O1 . 32.1(2) yes Cl3 . Y2 . O1 . 144.6(2) yes O7 . Y2 . O10 . 95.6(3) yes O7 . Y2 . O8 . 82.1(3) yes O10 . Y2 . O8 . 175.8(3) yes O7 . Y2 . O9 . 173.6(3) yes O10 . Y2 . O9 . 82.0(3) yes O8 . Y2 . O9 . 99.9(3) yes O7 . Y2 . O2 . 114.1(3) yes O10 . Y2 . O2 . 113.5(3) yes O8 . Y2 . O2 . 70.6(3) yes O9 . Y2 . O2 . 72.3(3) yes O7 . Y2 . O1 . 69.5(3) yes O10 . Y2 . O1 . 69.7(3) yes O8 . Y2 . O1 . 112.5(3) yes O9 . Y2 . O1 . 114.8(3) yes O2 . Y2 . O1 . 68.2(3) yes Cu4 . Y1 . Cu1 . 112.10(5) yes Cu4 . Y1 . Cu2 . 88.33(5) yes Cu1 . Y1 . Cu2 . 53.32(5) yes Cu4 . Y1 . Cu3 . 53.20(5) yes Cu1 . Y1 . Cu3 . 89.42(5) yes Cu2 . Y1 . Cu3 . 112.82(5) yes Cu4 . Y1 . O5 . 38.8(2) yes Cu1 . Y1 . O5 . 146.1(2) yes Cu2 . Y1 . O5 . 100.2(2) yes Cu3 . Y1 . O5 . 82.1(2) yes Cu4 . Y1 . O4 . 83.4(2) yes Cu1 . Y1 . O4 . 100.6(2) yes Cu2 . Y1 . O4 . 146.7(2) yes Cu3 . Y1 . O4 . 39.1(2) yes O5 . Y1 . O4 . 93.3(3) yes Cu4 . Y1 . O3 . 145.3(2) yes Cu1 . Y1 . O3 . 38.71(19) yes Cu2 . Y1 . O3 . 83.3(2) yes Cu3 . Y1 . O3 . 99.7(2) yes O5 . Y1 . O3 . 175.1(3) yes Cu4 . Y1 . O6 . 98.1(2) yes Cu1 . Y1 . O6 . 83.6(2) yes Cu2 . Y1 . O6 . 38.5(2) yes Cu3 . Y1 . O6 . 144.9(2) yes O5 . Y1 . O6 . 84.8(3) yes Cu4 . Y1 . Cl4 . 123.76(11) yes Cu1 . Y1 . Cl4 . 124.13(11) yes Cu2 . Y1 . Cl4 . 123.34(10) yes Cu3 . Y1 . Cl4 . 123.82(10) yes O5 . Y1 . Cl4 . 87.0(2) yes Cu4 . Y1 . O1 . 85.31(19) yes Cu1 . Y1 . O1 . 31.6(2) yes Cu2 . Y1 . O1 . 31.9(2) yes Cu3 . Y1 . O1 . 86.13(19) yes O5 . Y1 . O1 . 114.7(3) yes Cu4 . Y1 . O2 . 31.2(2) yes Cu1 . Y1 . O2 . 86.4(2) yes Cu2 . Y1 . O2 . 86.3(2) yes Cu3 . Y1 . O2 . 31.5(2) yes O5 . Y1 . O2 . 69.4(3) yes O4 . Y1 . O3 . 85.4(3) yes O4 . Y1 . O6 . 174.7(3) yes O3 . Y1 . O6 . 96.1(3) yes O4 . Y1 . Cl4 . 87.4(2) yes O3 . Y1 . Cl4 . 88.3(2) yes O6 . Y1 . Cl4 . 87.6(2) yes O4 . Y1 . O1 . 115.1(3) yes O3 . Y1 . O1 . 70.0(3) yes O6 . Y1 . O1 . 70.1(3) yes Cl4 . Y1 . O1 . 146.3(2) yes O4 . Y1 . O2 . 70.1(3) yes O3 . Y1 . O2 . 114.4(3) yes O6 . Y1 . O2 . 113.6(3) yes Cl4 . Y1 . O2 . 145.6(2) yes O1 . Y1 . O2 . 68.0(3) yes Y3 . Cu9 . Cu10 2_756 63.02(5) yes Y3 . Cu9 . O21 . 43.4(3) yes Cu10 2_756 Cu9 . O21 . 96.3(3) yes Y3 . Cu9 . O19 . 105.3(2) yes Cu10 2_756 Cu9 . O19 . 95.2(2) yes O21 . Cu9 . O19 . 131.9(3) yes Y3 . Cu9 . O23 . 98.01(18) yes Cu10 2_756 Cu9 . O23 . 155.3(2) yes O21 . Cu9 . O23 . 76.7(3) yes O19 . Cu9 . O23 . 73.6(3) yes Y3 . Cu9 . C65 . 119.8(3) yes Cu10 2_756 Cu9 . C65 . 177.0(3) yes O21 . Cu9 . C65 . 85.8(4) yes O19 . Cu9 . C65 . 84.8(4) yes O23 . Cu9 . C65 . 27.4(3) yes Y3 . Cu9 . N13 . 137.4(3) yes Cu10 2_756 Cu9 . N13 . 151.3(4) yes O21 . Cu9 . N13 . 95.3(4) yes O19 . Cu9 . N13 . 96.3(4) yes O23 . Cu9 . N13 . 53.4(4) yes Y3 . Cu9 . O17 . 38.6(2) yes Cu10 2_756 Cu9 . O17 . 35.7(3) yes O21 . Cu9 . O17 . 81.7(3) yes O19 . Cu9 . O17 . 81.2(3) yes O23 . Cu9 . O17 . 119.6(3) yes Y3 . Cu9 . Cu11 . 69.89(5) yes Cu10 2_756 Cu9 . Cu11 . 132.60(7) yes O21 . Cu9 . Cu11 . 48.1(2) yes O19 . Cu9 . Cu11 . 91.9(2) yes O23 . Cu9 . Cu11 . 30.23(17) yes Y3 . Cu9 . Cl7 . 106.87(12) yes Cu10 2_756 Cu9 . Cl7 . 52.14(10) yes O21 . Cu9 . Cl7 . 113.7(3) yes O19 . Cu9 . Cl7 . 110.2(3) yes O23 . Cu9 . Cl7 . 152.3(2) yes C65 . Cu9 . N13 . 26.0(4) yes C65 . Cu9 . O17 . 147.0(4) yes N13 . Cu9 . O17 . 172.9(4) yes C65 . Cu9 . Cu11 . 50.3(3) yes N13 . Cu9 . Cu11 . 73.1(3) yes O17 . Cu9 . Cu11 . 100.3(3) yes C65 . Cu9 . Cl7 . 125.1(3) yes N13 . Cu9 . Cl7 . 99.2(4) yes O17 . Cu9 . Cl7 . 87.9(3) yes Cu11 . Cu9 . Cl7 . 157.43(13) yes Y3 2_756 Cu10 . Cu9 2_756 62.91(5) yes Y3 2_756 Cu10 . Cl7 2_756 106.30(11) yes Cu9 2_756 Cu10 . Cl7 2_756 51.58(10) yes Y3 2_756 Cu10 . O20 . 105.1(2) yes Cu9 2_756 Cu10 . O20 . 94.8(3) yes Cl7 2_756 Cu10 . O20 . 109.8(3) yes Y3 2_756 Cu10 . O18 . 42.9(2) yes Cu9 2_756 Cu10 . O18 . 94.2(3) yes Cl7 2_756 Cu10 . O18 . 110.9(3) yes O20 . Cu10 . O18 . 134.1(3) yes Y3 2_756 Cu10 . N14 . 137.9(3) yes Cu9 2_756 Cu10 . N14 . 150.8(4) yes Cl7 2_756 Cu10 . N14 . 99.3(4) yes O20 . Cu10 . N14 . 96.7(4) yes O18 . Cu10 . N14 . 96.8(4) yes Y3 2_756 Cu10 . O22 . 96.64(18) yes Cu9 2_756 Cu10 . O22 . 156.04(19) yes Cl7 2_756 Cu10 . O22 . 152.4(2) yes O20 . Cu10 . O22 . 77.9(3) yes O18 . Cu10 . O22 . 76.0(3) yes Y3 2_756 Cu10 . O17 2_756 38.6(2) yes Cu9 2_756 Cu10 . O17 2_756 35.5(3) yes Cl7 2_756 Cu10 . O17 2_756 87.1(3) yes O20 . Cu10 . O17 2_756 80.9(3) yes O18 . Cu10 . O17 2_756 80.9(3) yes N14 . Cu10 . O22 . 53.1(4) yes N14 . Cu10 . O17 2_756 173.6(5) yes O22 . Cu10 . O17 2_756 120.5(3) yes O22 . Cu12 . O23 . 74.6(4) yes O22 . Cu12 . N15 . 159.7(4) yes O23 . Cu12 . N15 . 90.9(4) yes O22 . Cu12 . N16 . 93.1(4) yes O23 . Cu12 . N16 . 160.5(5) yes N15 . Cu12 . N16 . 96.6(5) yes O22 . Cu12 . Cu11 . 36.7(3) yes O23 . Cu12 . Cu11 . 38.1(2) yes N15 . Cu12 . Cu11 . 128.4(3) yes N16 . Cu12 . Cu11 . 129.0(4) yes O22 . Cu12 . Cl9 . 94.7(3) yes O23 . Cu12 . Cl9 . 94.6(3) yes N15 . Cu12 . Cl9 . 100.7(4) yes N16 . Cu12 . Cl9 . 101.6(4) yes Cu11 . Cu12 . Cl9 . 93.11(11) yes O24 . Cu11 . Cu12 . 87.7(3) yes O24 . Cu11 . O23 . 92.5(4) yes Cu12 . Cu11 . O23 . 38.0(3) yes O24 . Cu11 . N17 . 97.8(4) yes Cu12 . Cu11 . N17 . 133.0(3) yes O23 . Cu11 . N17 . 166.3(4) yes O24 . Cu11 . N18 . 99.4(4) yes Cu12 . Cu11 . N18 . 128.7(3) yes O23 . Cu11 . N18 . 90.7(4) yes N17 . Cu11 . N18 . 96.5(4) yes O24 . Cu11 . O22 . 88.2(4) yes Cu12 . Cu11 . O22 . 37.8(2) yes O23 . Cu11 . O22 . 75.7(4) yes N17 . Cu11 . O22 . 95.5(4) yes N18 . Cu11 . O22 . 164.7(4) yes O24 . Cu11 . O20 . 145.2(3) yes Cu12 . Cu11 . O20 . 100.71(18) yes O23 . Cu11 . O20 . 115.0(3) yes N17 . Cu11 . O20 . 52.2(4) yes N18 . Cu11 . O20 . 101.2(4) yes O24 . Cu11 . Cu9 . 134.4(3) yes Cu12 . Cu11 . Cu9 . 68.04(6) yes O23 . Cu11 . Cu9 . 44.8(3) yes N17 . Cu11 . Cu9 . 127.2(3) yes N18 . Cu11 . Cu9 . 71.4(3) yes O22 . Cu11 . O20 . 78.9(3) yes O22 . Cu11 . Cu9 . 93.8(3) yes O20 . Cu11 . Cu9 . 79.20(17) yes Cu10 2_756 Cl7 . Cu9 . 76.28(12) yes _iucr_refine_instruction_details_constraints ; # # Punched on 27/01/11 at 14:32:09 # #LIST 12 BLOCK SCALE X'S, U'S CONT EXTPARAM RIDE C ( 1,X'S) H ( 1,X'S) RIDE C ( 2,X'S) H ( 2,X'S) RIDE C ( 3,X'S) H ( 3,X'S) RIDE C ( 4,X'S) H ( 4,X'S) RIDE C ( 6,X'S) H ( 6,X'S) RIDE C ( 7,X'S) H ( 7,X'S) RIDE C ( 8,X'S) H ( 8,X'S) RIDE C ( 9,X'S) H ( 9,X'S) RIDE C ( 11,X'S) H ( 11,X'S) RIDE C ( 12,X'S) H ( 12,X'S) RIDE C ( 13,X'S) H ( 13,X'S) RIDE C ( 14,X'S) H ( 14,X'S) RIDE C ( 16,X'S) H ( 16,X'S) RIDE C ( 17,X'S) H ( 17,X'S) RIDE C ( 18,X'S) H ( 18,X'S) RIDE C ( 19,X'S) H ( 19,X'S) RIDE C ( 21,X'S) H ( 21,X'S) RIDE C ( 22,X'S) H ( 22,X'S) RIDE C ( 23,X'S) H ( 23,X'S) RIDE C ( 24,X'S) H ( 24,X'S) RIDE C ( 26,X'S) H ( 26,X'S) RIDE C ( 27,X'S) H ( 27,X'S) RIDE C ( 28,X'S) H ( 28,X'S) RIDE C ( 29,X'S) H ( 29,X'S) RIDE C ( 31,X'S) H ( 31,X'S) RIDE C ( 32,X'S) H ( 32,X'S) RIDE C ( 33,X'S) H ( 33,X'S) RIDE C ( 34,X'S) H ( 34,X'S) RIDE C ( 36,X'S) H ( 36,X'S) RIDE C ( 37,X'S) H ( 37,X'S) RIDE C ( 38,X'S) H ( 38,X'S) RIDE C ( 39,X'S) H ( 39,X'S) RIDE C ( 41,X'S) H ( 41,X'S) RIDE C ( 42,X'S) H ( 42,X'S) RIDE C ( 43,X'S) H ( 43,X'S) RIDE C ( 44,X'S) H ( 44,X'S) RIDE C ( 46,X'S) H ( 46,X'S) RIDE C ( 47,X'S) H ( 47,X'S) RIDE C ( 48,X'S) H ( 48,X'S) RIDE C ( 49,X'S) H ( 49,X'S) RIDE C ( 51,X'S) H ( 51,X'S) RIDE C ( 52,X'S) H ( 52,X'S) RIDE C ( 53,X'S) H ( 53,X'S) RIDE C ( 54,X'S) H ( 54,X'S) RIDE C ( 56,X'S) H ( 56,X'S) RIDE C ( 57,X'S) H ( 57,X'S) RIDE C ( 58,X'S) H ( 58,X'S) RIDE C ( 59,X'S) H ( 59,X'S) RIDE C ( 61,X'S) H ( 61,X'S) RIDE C ( 62,X'S) H ( 62,X'S) RIDE C ( 63,X'S) H ( 63,X'S) RIDE C ( 64,X'S) H ( 64,X'S) RIDE C ( 66,X'S) H ( 66,X'S) RIDE C ( 67,X'S) H ( 67,X'S) RIDE C ( 68,X'S) H ( 68,X'S) RIDE C ( 69,X'S) H ( 69,X'S) RIDE C ( 71,X'S) H ( 71,X'S) RIDE C ( 72,X'S) H ( 72,X'S) RIDE C ( 73,X'S) H ( 73,X'S) RIDE C ( 74,X'S) H ( 74,X'S) RIDE C ( 76,X'S) H ( 76,X'S) RIDE C ( 77,X'S) H ( 77,X'S) RIDE C ( 78,X'S) H ( 78,X'S) RIDE C ( 79,X'S) H ( 79,X'S) RIDE C ( 81,X'S) H ( 81,X'S) RIDE C ( 82,X'S) H ( 82,X'S) RIDE C ( 83,X'S) H ( 83,X'S) RIDE C ( 84,X'S) H ( 84,X'S) RIDE C ( 86,X'S) H ( 86,X'S) RIDE C ( 87,X'S) H ( 87,X'S) RIDE C ( 88,X'S) H ( 88,X'S) RIDE C ( 89,X'S) H ( 89,X'S) RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S) RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S) RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S) END ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.001 0.000 0.000 2215 393 ' ' 2 0.018 0.500 0.500 2211 393 ' ' _platon_squeeze_details ; ;