# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Chemical Science' _journal_coden_cambridge 1475 #TrackingRef 'web_deposit_cif_file_0_Pilet_1305298422. #publication_GN46x_CuDy3_L.cif' _audit_creation_date 10-10-10 _audit_creation_method CRYSTALS_ver_14.11 _oxford_structure_analysis_title 'analytical in P 21' _chemical_name_systematic ? _chemical_melting_point ? #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_contact_author_name 'Guillaume Pilet' _publ_contact_author_address ; Chemical Crystallography Laboratory, Department of Chemistry, University of Nowhere, Nowhere, NO1 4T, UK. ; _publ_contact_author_phone '+44 1865 000000' _publ_contact_author_fax '+44 1865 000000' _publ_contact_author_email guillaume.pilet@univ-lyon1.fr _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 ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_address _publ_author_footnote # Author 1 # Author 2 ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; ; ? # Address 2 ; ; ? # Footnote 2 ; _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 ; ? ; _publ_author_name 'Annie Powell' # 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)" # data_1 _database_code_depnum_ccdc_archive 'CCDC 825779' #TrackingRef 'web_deposit_cif_file_0_Pilet_1305298422. #publication_GN46x_CuDy3_L.cif' _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 11.2309(6) _cell_length_b 23.8183(12) _cell_length_c 20.3932(11) _cell_angle_alpha 90.0 _cell_angle_beta 102.308(5) _cell_angle_gamma 90.0 _cell_volume 5329.8(4) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z 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' 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' 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' _cell_formula_units_Z 2 # Given Formula = C69 H85 Cu2 Dy6 N11 O54 # Dc = 1.89 Fooo = 2940.00 Mu = 46.37 M = 3034.57 # Found Formula = C69 H93 Cu2 Dy6 N11 O54 # Dc = 1.90 FOOO = 2940.00 Mu = 46.37 M = 3042.64 _chemical_formula_sum 'C69 H93 Cu2 Dy6 N11 O54' _chemical_formula_moiety 'C69 H93 Cu2 Dy6 N11 O54' _chemical_compound_source ? _chemical_formula_weight 3042.64 _cell_measurement_reflns_used 22076 _cell_measurement_theta_min 3 _cell_measurement_theta_max 30 _cell_measurement_temperature 110 _exptl_crystal_description prismatic _exptl_crystal_colour blue _exptl_crystal_size_min 0.197 _exptl_crystal_size_mid 0.272 _exptl_crystal_size_max 0.329 _exptl_crystal_density_diffrn 1.896 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2940 _exptl_absorpt_coefficient_mu 4.637 # Sheldrick geometric approximatio 0.28 0.40 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.33 _exptl_absorpt_correction_T_max 0.40 _diffrn_measurement_device_type 'Oxford Diffraction XCALIBUR' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method \w/2\q # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Xcalibur, (Oxford Diffraction, 2002)' _computing_cell_refinement 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis RED, (Oxford Diffraction, 2002)' _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 110 _diffrn_reflns_number 47854 _reflns_number_total 23862 _diffrn_reflns_av_R_equivalents 0.061 # Number of reflections without Friedels Law is 23862 # Number of reflections with Friedels Law is 13436 # Theoretical number of reflections is about 14929 _diffrn_reflns_theta_min 3.340 _diffrn_reflns_theta_max 29.642 _diffrn_measured_fraction_theta_max 0.872 _diffrn_reflns_theta_full 26.382 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _reflns_limit_h_min -14 _reflns_limit_h_max 14 _reflns_limit_k_min -31 _reflns_limit_k_max 32 _reflns_limit_l_min 0 _reflns_limit_l_max 26 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.94 _refine_diff_density_max 2.41 # 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>3.0\s(I) _refine_ls_number_reflns 18342 _refine_ls_number_restraints 40 _refine_ls_number_parameters 1238 _oxford_refine_ls_R_factor_ref 0.0624 _refine_ls_wR_factor_ref 0.0756 _refine_ls_goodness_of_fit_ref 1.0638 _refine_ls_shift/su_max 0.0077064 _refine_ls_shift/su_mean 0.0000767 # The values computed from all data _oxford_reflns_number_all 23828 _refine_ls_R_factor_all 0.0811 _refine_ls_wR_factor_all 0.0944 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 20785 _refine_ls_R_factor_gt 0.0688 _refine_ls_wR_factor_gt 0.0808 _refine_ls_abs_structure_Flack -0.012(16) _refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs' # 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 ad _refine_ls_structure_factor_coef F _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: 29.5 -19.1 22.4 ; # 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. De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Oxford Diffraction, (2002). CrysAlis RED. Oxford Diffraction, (2002). Xcalibur User Manual. 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 Dy1 Dy -0.02048(5) -0.35990(5) 0.09494(3) 0.0274 1.0000 Uani . . . . . . Dy2 Dy -0.12302(5) -0.41197(5) -0.07013(3) 0.0261 1.0000 Uani . . . . . . Dy3 Dy -0.09497(5) -0.26715(5) -0.04146(3) 0.0236 1.0000 Uani . . . . . . Dy11 Dy 0.06984(5) -0.55058(5) -0.44170(3) 0.0282 1.0000 Uani . . . . . . Dy12 Dy -0.01755(6) -0.61175(5) -0.60222(3) 0.0273 1.0000 Uani . . . . . . Dy13 Dy 0.06519(7) -0.69738(5) -0.45793(4) 0.0367 1.0000 Uani . . . . . . Cu1 Cu -0.57329(14) -0.35652(9) 0.00220(9) 0.0343 1.0000 Uani . . . . . . Cu11 Cu -0.47016(17) -0.57389(12) -0.50849(9) 0.0492 1.0000 Uani . . . . . . C1 C -0.1722(14) -0.1262(7) -0.0108(8) 0.0405 1.0000 Uani . . . . . . O2 O -0.0929(9) -0.1710(5) 0.0128(5) 0.0402 1.0000 Uani . . . . . . C3 C -0.0280(14) -0.1667(6) 0.0813(8) 0.0356 1.0000 Uani . . . . . . C4 C -0.0001(14) -0.1164(9) 0.1148(9) 0.0489 1.0000 Uani . . . . . . C5 C 0.0601(16) -0.1200(9) 0.1827(10) 0.0539 1.0000 Uani . . . . . . C6 C 0.0871(16) -0.1698(9) 0.2131(9) 0.0523 1.0000 Uani . . . . . . C7 C 0.0548(12) -0.2212(6) 0.1795(7) 0.0304 1.0000 Uani . . . . . . C8 C -0.0012(12) -0.2189(6) 0.1131(7) 0.0304 1.0000 Uani . . . . . . O9 O -0.0336(8) -0.2650(4) 0.0748(5) 0.0304 1.0000 Uani . . . . . . C10 C 0.0698(15) -0.2708(7) 0.2178(10) 0.0462 1.0000 Uani . . . . . . O11 O 0.0433(10) -0.3177(6) 0.2026(5) 0.0467 1.0000 Uani . . . . . . C21 C -0.151(2) -0.4687(9) -0.2325(11) 0.0695 1.0000 Uani . . . . . . O22 O -0.1826(10) -0.4218(5) -0.1963(6) 0.0448 1.0000 Uani . . . . . . C23 C -0.2178(12) -0.3728(6) -0.2340(7) 0.0303 1.0000 Uani . . . . . . C24 C -0.2687(16) -0.3717(8) -0.3035(9) 0.0500 1.0000 Uani . . . . . . C25 C -0.2939(14) -0.3178(8) -0.3351(8) 0.0445 1.0000 Uani . . . . . . C26 C -0.2724(13) -0.2697(8) -0.2977(8) 0.0454 1.0000 Uani . . . . . . C27 C -0.2256(12) -0.2730(7) -0.2288(8) 0.0394 1.0000 Uani . . . . . . C28 C -0.1943(9) -0.3244(6) -0.1955(6) 0.0263 1.0000 Uani . . . . . . O29 O -0.1574(8) -0.3288(4) -0.1283(5) 0.0304 1.0000 Uani . . . . . . C30 C -0.1975(12) -0.2168(8) -0.1974(7) 0.0388 1.0000 Uani . . . . . . O31 O -0.1554(10) -0.2102(4) -0.1357(5) 0.0383 1.0000 Uani . . . . . . C41 C 0.195(2) -0.4545(12) 0.2040(11) 0.0765 1.0000 Uani . . . . . . O42 O 0.0912(13) -0.4489(7) 0.1517(7) 0.0698 1.0000 Uani . . . . . . C43 C 0.0274(15) -0.5018(8) 0.1248(9) 0.0485 1.0000 Uani . . . . . . C44 C 0.050(3) -0.5547(9) 0.1585(13) 0.0806 1.0000 Uani . U . . . . C45 C -0.021(3) -0.6026(9) 0.1253(15) 0.0828 1.0000 Uani . U . . . . C46 C -0.097(2) -0.5964(9) 0.0677(18) 0.0866 1.0000 Uani . . . . . . C47 C -0.1061(18) -0.5445(8) 0.0317(10) 0.0526 1.0000 Uani . . . . . . C48 C -0.0435(12) -0.4980(6) 0.0664(8) 0.0315 1.0000 Uani . . . . . . O49 O -0.0617(10) -0.4448(4) 0.0389(6) 0.0396 1.0000 Uani . . . . . . C50 C -0.1848(18) -0.5428(9) -0.0332(13) 0.0637 1.0000 Uani . . . . . . O51 O -0.1999(13) -0.5068(5) -0.0713(9) 0.0641 1.0000 Uani . . . . . . N61 N -0.2200(9) -0.3803(5) 0.1664(5) 0.0306 1.0000 Uani . . . . . . O62 O -0.1399(10) -0.4153(5) 0.1616(6) 0.0443 1.0000 Uani . . . . . . O63 O -0.2136(10) -0.3330(5) 0.1386(6) 0.0405 1.0000 Uani . . . . . . O64 O -0.3032(11) -0.3895(6) 0.1940(6) 0.0530 1.0000 Uani . . . . . . N71 N 0.1051(11) -0.4532(5) -0.1101(7) 0.0376 1.0000 Uani . . . . . . O72 O 0.0353(10) -0.4804(5) -0.0806(6) 0.0440 1.0000 Uani . . . . . . O73 O 0.0738(10) -0.4048(5) -0.1275(7) 0.0463 1.0000 Uani . . . . . . O74 O 0.2000(10) -0.4726(5) -0.1200(6) 0.0481 1.0000 Uani . . . . . . N81 N 0.1463(10) -0.2425(5) -0.0690(6) 0.0301 1.0000 Uani . . . . . . O82 O 0.1122(8) -0.2276(5) -0.0181(5) 0.0356 1.0000 Uani . . . . . . O83 O 0.0625(11) -0.2659(6) -0.1112(5) 0.0532 1.0000 Uani . . . . . . O84 O 0.2482(9) -0.2364(5) -0.0779(7) 0.0509 1.0000 Uani . . . . . . N91 N -0.3722(12) -0.2439(5) -0.0137(8) 0.0425 1.0000 Uani . . . . . . O92 O -0.3081(10) -0.2438(5) -0.0578(6) 0.0440 1.0000 Uani . . . . . . O93 O -0.3242(11) -0.2433(5) 0.0446(6) 0.0498 1.0000 Uani . . . . . . O94 O -0.4881(11) -0.2465(8) -0.0362(8) 0.0755 1.0000 Uani . . . . . . O101 O -0.1765(6) -0.3461(4) 0.0033(4) 0.0221 1.0000 Uani . . . . . . O102 O 0.0226(7) -0.3501(4) -0.0123(4) 0.0221 1.0000 Uani . . . . . . O111 O -0.3358(8) -0.4125(5) -0.0986(6) 0.0399 1.0000 Uani . . . . . . C112 C -0.4233(13) -0.3924(6) -0.0785(8) 0.0345 1.0000 Uani . . . . . . O113 O -0.4182(8) -0.3737(5) -0.0200(5) 0.0383 1.0000 Uani . . . . . . C114 C -0.5517(12) -0.3942(6) -0.1280(7) 0.0351 1.0000 Uani . . . . . . C115 C -0.5399(15) -0.3736(7) -0.1937(8) 0.0448 1.0000 Uani . . . . . . C116 C -0.5127(15) -0.3118(10) -0.1954(9) 0.0577 1.0000 Uani . . . . . . C117 C -0.6526(17) -0.3910(10) -0.2478(11) 0.0648 1.0000 Uani . . . . . . N118 N -0.6366(10) -0.3655(5) -0.0952(6) 0.0331 1.0000 Uani . . . . . . O121 O -0.7297(9) -0.3440(5) 0.0249(5) 0.0394 1.0000 Uani . . . . . . C122 C -0.7247(13) -0.3393(7) 0.0891(8) 0.0409 1.0000 Uani . . . . . . O123 O -0.8113(9) -0.3443(6) 0.1163(5) 0.0541 1.0000 Uani . . . . . . C124 C -0.6013(14) -0.3289(9) 0.1352(8) 0.0501 1.0000 Uani . . . . . . C125 C -0.6097(16) -0.2753(16) 0.1766(11) 0.0927 1.0000 Uani . . . . . . C126 C -0.636(3) -0.2233(14) 0.1283(14) 0.0961 1.0000 Uani . . . . . . C127 C -0.4927(18) -0.2708(13) 0.2282(12) 0.0791 1.0000 Uani . U . . . . N128 N -0.5069(11) -0.3222(8) 0.0933(7) 0.0551 1.0000 Uani . U . . . . O131 O -0.5809(12) -0.4487(6) 0.0382(9) 0.0702 1.0000 Uani . . . . . . C132 C -0.6802(19) -0.4807(9) 0.0497(10) 0.0606 1.0000 Uani . . . . . . C201 C 0.163(2) -0.7855(11) -0.3203(11) 0.0705 1.0000 Uani . . . . . . O202 O 0.1294(17) -0.7309(5) -0.3360(7) 0.0684 1.0000 Uani . . . . . . C203 C 0.1695(15) -0.6919(8) -0.2856(7) 0.0429 1.0000 Uani . . . . . . C204 C 0.2253(18) -0.7020(8) -0.2194(8) 0.0526 1.0000 Uani . . . . . . C205 C 0.2584(18) -0.6569(9) -0.1766(8) 0.0575 1.0000 Uani . . . . . . C206 C 0.2309(16) -0.6035(8) -0.1979(8) 0.0496 1.0000 Uani . . . . . . C207 C 0.1803(14) -0.5926(7) -0.2656(8) 0.0388 1.0000 Uani . . . . . . C208 C 0.1519(12) -0.6360(7) -0.3080(7) 0.0324 1.0000 Uani . . . . . . O209 O 0.0982(10) -0.6311(6) -0.3746(5) 0.0475 1.0000 Uani . . . . . . C210 C 0.1551(15) -0.5328(9) -0.2771(9) 0.0530 1.0000 Uani . . . . . . O211 O 0.1111(11) -0.5131(6) -0.3323(6) 0.0521 1.0000 Uani . . . . . . C221 C -0.191(2) -0.6699(9) -0.7544(9) 0.0674 1.0000 Uani . . . . . . O222 O -0.1101(11) -0.6814(5) -0.6919(6) 0.0503 1.0000 Uani . . . . . . C223 C -0.0710(14) -0.7376(7) -0.6830(8) 0.0414 1.0000 Uani . . . . . . C224 C -0.0803(14) -0.7813(9) -0.7290(7) 0.0473 1.0000 Uani . . . . . . C225 C -0.0435(17) -0.8355(9) -0.7115(11) 0.0618 1.0000 Uani . . . . . . C226 C 0.0023(17) -0.8486(6) -0.6453(9) 0.0473 1.0000 Uani . . . . . . C227 C 0.0150(13) -0.8048(6) -0.5957(8) 0.0354 1.0000 Uani . . . . . . C228 C -0.0201(11) -0.7501(5) -0.6169(7) 0.0261 1.0000 Uani . . . . . . O229 O -0.0014(11) -0.7059(5) -0.5715(6) 0.0441 1.0000 Uani . . . . . . C230 C 0.0676(19) -0.8202(10) -0.5292(9) 0.0594 1.0000 Uani . . . . . . O231 O 0.0785(17) -0.7942(6) -0.4789(8) 0.0739 1.0000 Uani . . . . . . C241 C 0.232(2) -0.4230(9) -0.4251(10) 0.0649 1.0000 Uani . . . . . . O242 O 0.1400(12) -0.4556(5) -0.4703(5) 0.0485 1.0000 Uani . . . . . . C243 C 0.1124(13) -0.4358(6) -0.5361(7) 0.0344 1.0000 Uani . . . . . . C244 C 0.1385(18) -0.3848(7) -0.5594(10) 0.0499 1.0000 Uani . . . . . . C245 C 0.104(2) -0.3716(7) -0.6269(10) 0.0561 1.0000 Uani . . . . . . C246 C 0.0368(18) -0.4066(7) -0.6701(9) 0.0521 1.0000 Uani . . . . . . C247 C 0.0057(13) -0.4604(6) -0.6466(7) 0.0374 1.0000 Uani . . . . . . C248 C 0.0375(15) -0.4768(6) -0.5764(8) 0.0367 1.0000 Uani . . . . . . O249 O 0.0120(8) -0.5231(5) -0.5529(5) 0.0353 1.0000 Uani . . . . . . C250 C -0.0553(14) -0.4991(7) -0.6994(8) 0.0410 1.0000 Uani . . . . . . O251 O -0.0726(10) -0.5488(5) -0.6924(5) 0.0405 1.0000 Uani . . . . . . N261 N -0.1629(13) -0.5045(6) -0.4146(7) 0.0444 1.0000 Uani . . . . . . O262 O -0.1276(11) -0.5520(6) -0.3894(6) 0.0470 1.0000 Uani . . . . . . O263 O -0.0955(11) -0.4796(5) -0.4473(6) 0.0468 1.0000 Uani . . . . . . O264 O -0.2596(12) -0.4849(6) -0.4077(7) 0.0622 1.0000 Uani . . . . . . N271 N 0.1970(11) -0.6036(5) -0.6672(5) 0.0314 1.0000 Uani . . . . . . O272 O 0.1240(10) -0.6459(5) -0.6712(6) 0.0435 1.0000 Uani . . . . . . O273 O 0.1831(10) -0.5649(4) -0.6288(5) 0.0410 1.0000 Uani . . . . . . O274 O 0.2777(10) -0.6023(6) -0.6984(7) 0.0548 1.0000 Uani . . . . . . N281 N -0.1672(12) -0.7170(5) -0.4198(6) 0.1000 1.0000 Uani D U . . . . O282 O -0.1414(16) -0.7393(5) -0.4683(8) 0.1000 1.0000 Uani D U . . . . O283 O -0.0917(16) -0.6923(5) -0.3817(8) 0.1000 1.0000 Uani D U . . . . O284 O -0.2781(15) -0.7208(5) -0.4091(8) 0.1000 1.0000 Uani D U . . . . O291 O 0.2791(14) -0.7156(7) -0.4456(10) 0.0775 1.0000 Uani . U . . . . O301 O -0.0636(8) -0.6199(4) -0.4955(5) 0.0311 1.0000 Uani . U . . . . O302 O 0.1416(7) -0.6201(4) -0.5082(4) 0.0266 1.0000 Uani . . . . . . O311 O -0.2275(9) -0.5992(4) -0.6220(5) 0.0347 1.0000 Uani . . . . . . C312 C -0.3152(13) -0.5842(6) -0.5956(7) 0.0344 1.0000 Uani . . . . . . O313 O -0.3155(9) -0.5900(5) -0.5333(5) 0.0410 1.0000 Uani . . . . . . C314 C -0.4264(11) -0.5587(7) -0.6390(7) 0.0387 1.0000 Uani . . . . . . C315 C -0.3922(17) -0.5102(9) -0.6852(9) 0.0545 1.0000 Uani . . . . . . C316 C -0.503(2) -0.4880(11) -0.7311(10) 0.0704 1.0000 Uani . . . . . . C317 C -0.3229(15) -0.4656(8) -0.6428(12) 0.0580 1.0000 Uani . . . . . . N318 N -0.5113(12) -0.5395(7) -0.5966(8) 0.0509 1.0000 Uani . . . . . . O321 O -0.6184(10) -0.5499(8) -0.4813(6) 0.0698 1.0000 Uani . U . . . . C322 C -0.6263(14) -0.5597(11) -0.4217(9) 0.0624 1.0000 Uani . U . . . . O323 O -0.7177(10) -0.5513(6) -0.4012(6) 0.0538 1.0000 Uani . . . . . . C324 C -0.5228(13) -0.5923(8) -0.3797(8) 0.0440 1.0000 Uani . . . . . . C325 C -0.4918(18) -0.5668(11) -0.3070(9) 0.0637 1.0000 Uani . . . . . . C326 C -0.4751(18) -0.5041(9) -0.3074(11) 0.0631 1.0000 Uani . . . . . . C327 C -0.387(2) -0.5977(11) -0.2655(11) 0.0734 1.0000 Uani . . . . . . N328 N -0.4204(13) -0.5942(10) -0.4113(8) 0.0743 1.0000 Uani . U . . . . O331 O -0.5534(15) -0.6755(11) -0.5587(9) 0.1047 1.0000 Uani . U . . . . H11 H -0.2139 -0.1341 -0.0563 0.0640 1.0000 Uiso R . . . . . H13 H -0.2313 -0.1217 0.0169 0.0642 1.0000 Uiso R . . . . . H12 H -0.1261 -0.0922 -0.0102 0.0639 1.0000 Uiso R . . . . . H41 H -0.0207 -0.0815 0.0936 0.0599 1.0000 Uiso R . . . . . H51 H 0.0830 -0.0874 0.2076 0.0660 1.0000 Uiso R . . . . . H61 H 0.1280 -0.1702 0.2582 0.0631 1.0000 Uiso R . . . . . H101 H 0.1099 -0.2658 0.2632 0.0563 1.0000 Uiso R . . . . . H212 H -0.1028 -0.4949 -0.2021 0.1070 1.0000 Uiso R . . . . . H211 H -0.2235 -0.4861 -0.2584 0.1070 1.0000 Uiso R . . . . . H213 H -0.1015 -0.4546 -0.2641 0.1070 1.0000 Uiso R . . . . . H241 H -0.2871 -0.4043 -0.3281 0.0601 1.0000 Uiso R . . . . . H251 H -0.3249 -0.3151 -0.3811 0.0531 1.0000 Uiso R . . . . . H261 H -0.2888 -0.2354 -0.3188 0.0561 1.0000 Uiso R . . . . . H301 H -0.2133 -0.1848 -0.2251 0.0472 1.0000 Uiso R . . . . . H413 H 0.2368 -0.4181 0.2134 0.1190 1.0000 Uiso R . . . . . H411 H 0.1723 -0.4666 0.2449 0.1190 1.0000 Uiso R . . . . . H412 H 0.2517 -0.4807 0.1926 0.1190 1.0000 Uiso R . . . . . H451 H -0.0120 -0.6380 0.1459 0.1040 1.0000 Uiso R . . . . . H461 H -0.1512 -0.6260 0.0472 0.0980 1.0000 Uiso R . . . . . H1141 H -0.5781 -0.4338 -0.1331 0.0420 1.0000 Uiso R . . . . . H1151 H -0.4691 -0.3926 -0.2049 0.0530 1.0000 Uiso R . . . . . H1161 H -0.4861 -0.3024 -0.2361 0.0860 1.0000 Uiso R . . . . . H1163 H -0.5866 -0.2901 -0.1947 0.0860 1.0000 Uiso R . . . . . H1162 H -0.4505 -0.3012 -0.1573 0.0860 1.0000 Uiso R . . . . . H1172 H -0.6383 -0.3834 -0.2922 0.0950 1.0000 Uiso R . . . . . H1171 H -0.6687 -0.4303 -0.2441 0.0950 1.0000 Uiso R . . . . . H1173 H -0.7223 -0.3697 -0.2420 0.0951 1.0000 Uiso R . . . . . H1241 H -0.5790 -0.3613 0.1662 0.0620 1.0000 Uiso R . . . . . H1251 H -0.6784 -0.2794 0.1992 0.1101 1.0000 Uiso R . . . . . H1262 H -0.5949 -0.1894 0.1482 0.1391 1.0000 Uiso R . . . . . H1261 H -0.7229 -0.2140 0.1157 0.1390 1.0000 Uiso R . . . . . H1263 H -0.6093 -0.2294 0.0863 0.1390 1.0000 Uiso R . . . . . H1272 H -0.4962 -0.2410 0.2600 0.1180 1.0000 Uiso R . . . . . H1273 H -0.4786 -0.3062 0.2537 0.1179 1.0000 Uiso R . . . . . H1271 H -0.4244 -0.2650 0.2077 0.1180 1.0000 Uiso R . . . . . H2011 H 0.1265 -0.8104 -0.3563 0.1080 1.0000 Uiso R . . . . . H2012 H 0.2519 -0.7890 -0.3140 0.1080 1.0000 Uiso R . . . . . H2013 H 0.1397 -0.7966 -0.2797 0.1080 1.0000 Uiso R . . . . . H2041 H 0.2402 -0.7392 -0.2038 0.0621 1.0000 Uiso R . . . . . H2051 H 0.3014 -0.6635 -0.1327 0.0671 1.0000 Uiso R . . . . . H2061 H 0.2452 -0.5737 -0.1671 0.0610 1.0000 Uiso R . . . . . H2101 H 0.1728 -0.5082 -0.2401 0.0622 1.0000 Uiso R . . . . . H2212 H -0.2267 -0.6327 -0.7528 0.1000 1.0000 Uiso R . . . . . H2213 H -0.1455 -0.6701 -0.7895 0.1000 1.0000 Uiso R . . . . . H2211 H -0.2541 -0.6970 -0.7638 0.1000 1.0000 Uiso R . . . . . H2241 H -0.1127 -0.7730 -0.7744 0.0551 1.0000 Uiso R . . . . . H2251 H -0.0496 -0.8627 -0.7456 0.0751 1.0000 Uiso R . . . . . H2261 H 0.0258 -0.8857 -0.6329 0.0581 1.0000 Uiso R . . . . . H2301 H 0.1002 -0.8574 -0.5233 0.0711 1.0000 Uiso R . . . . . H2411 H 0.2472 -0.4391 -0.3813 0.0951 1.0000 Uiso R . . . . . H2413 H 0.3054 -0.4210 -0.4413 0.0950 1.0000 Uiso R . . . . . H2412 H 0.1993 -0.3854 -0.4231 0.0950 1.0000 Uiso R . . . . . H2441 H 0.1789 -0.3579 -0.5291 0.0641 1.0000 Uiso R . . . . . H2451 H 0.1305 -0.3378 -0.6431 0.0640 1.0000 Uiso R . . . . . H2461 H 0.0084 -0.3966 -0.7157 0.0629 1.0000 Uiso R . . . . . H2501 H -0.0845 -0.4838 -0.7418 0.0510 1.0000 Uiso R . . . . . H3141 H -0.4686 -0.5885 -0.6689 0.0480 1.0000 Uiso R . . . . . H3151 H -0.3383 -0.5269 -0.7130 0.0630 1.0000 Uiso R . . . . . H3161 H -0.4829 -0.4727 -0.7713 0.1040 1.0000 Uiso R . . . . . H3163 H -0.5601 -0.5197 -0.7448 0.1040 1.0000 Uiso R . . . . . H3162 H -0.5424 -0.4606 -0.7093 0.1040 1.0000 Uiso R . . . . . H3172 H -0.3035 -0.4355 -0.6706 0.0851 1.0000 Uiso R . . . . . H3171 H -0.2478 -0.4796 -0.6154 0.0850 1.0000 Uiso R . . . . . H3173 H -0.3714 -0.4500 -0.6134 0.0851 1.0000 Uiso R . . . . . H3241 H -0.5519 -0.6315 -0.3765 0.0540 1.0000 Uiso R . . . . . H3251 H -0.5610 -0.5740 -0.2850 0.0740 1.0000 Uiso R . . . . . H3262 H -0.4434 -0.4910 -0.2620 0.0921 1.0000 Uiso R . . . . . H3261 H -0.5521 -0.4859 -0.3248 0.0920 1.0000 Uiso R . . . . . H3263 H -0.4181 -0.4947 -0.3348 0.0921 1.0000 Uiso R . . . . . H3272 H -0.3820 -0.5912 -0.2182 0.1061 1.0000 Uiso R . . . . . H3273 H -0.3930 -0.6372 -0.2739 0.1060 1.0000 Uiso R . . . . . H3271 H -0.3119 -0.5841 -0.2764 0.1060 1.0000 Uiso R . . . . . H501 H -0.2325 -0.5767 -0.0475 0.0768 1.0000 Uiso R . . . . . H1321 H -0.6542 -0.5174 0.0647 0.0691 1.0000 Uiso R . . . . . H1322 H -0.7403 -0.4835 0.0090 0.0691 1.0000 Uiso R . . . . . H1323 H -0.7159 -0.4629 0.0828 0.0691 1.0000 Uiso R . . . . . H1313 H -0.5008 -0.4608 0.0596 0.0846 1.0000 Uiso R . . . . . H1021 H 0.1046 -0.3518 -0.0181 0.0269 1.0000 Uiso R . . . . . H1011 H -0.2584 -0.3451 0.0094 0.0267 1.0000 Uiso R . . . . . H3011 H -0.1462 -0.6202 -0.4908 0.0374 1.0000 Uiso R . . . . . H3021 H 0.2241 -0.6196 -0.5131 0.0322 1.0000 Uiso R . . . . . H3311 H -0.6147 -0.6994 -0.5845 0.1221 1.0000 Uiso R . . . . . H3312 H -0.4854 -0.7004 -0.5385 0.1221 1.0000 Uiso R . . . . . H2911 H 0.2961 -0.7189 -0.4905 0.0922 1.0000 Uiso R . . . . . H441 H 0.1077 -0.5587 0.1997 0.0976 1.0000 Uiso R . . . . . H3281 H -0.3874 -0.6318 -0.4073 0.0879 1.0000 Uiso . . . . . . H3282 H -0.3589 -0.5693 -0.3891 0.0879 1.0000 Uiso . . . . . . H3181 H -0.5928 -0.5492 -0.6178 0.0625 1.0000 Uiso . . . . . . H3182 H -0.5062 -0.4995 -0.5919 0.0625 1.0000 Uiso . . . . . . H1181 H -0.7106 -0.3865 -0.1022 0.0408 1.0000 Uiso . . . . . . H1182 H -0.6531 -0.3294 -0.1150 0.0408 1.0000 Uiso . . . . . . H1281 H -0.4331 -0.3403 0.1143 0.0673 1.0000 Uiso . . . . . . H1282 H -0.4906 -0.2830 0.0884 0.0673 1.0000 Uiso . . . . . . 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 Dy1 0.0229(3) 0.0372(3) 0.0241(3) 0.0069(3) 0.0097(2) 0.0062(2) Dy2 0.0248(3) 0.0227(3) 0.0338(3) -0.0032(2) 0.0126(2) -0.0001(2) Dy3 0.0240(3) 0.0217(3) 0.0263(3) 0.0035(2) 0.0080(2) 0.0006(2) Dy11 0.0266(3) 0.0354(3) 0.0237(3) -0.0048(2) 0.0077(2) -0.0033(2) Dy12 0.0340(3) 0.0275(3) 0.0210(3) 0.0001(2) 0.0071(2) -0.0012(2) Dy13 0.0468(4) 0.0294(3) 0.0333(3) 0.0078(3) 0.0074(3) 0.0032(3) Cu1 0.0172(7) 0.0482(10) 0.0391(9) -0.0056(8) 0.0095(6) -0.0015(7) Cu11 0.0262(8) 0.0850(16) 0.0347(9) 0.0059(10) 0.0029(7) 0.0080(9) C1 0.045(8) 0.037(8) 0.040(8) 0.002(6) 0.011(6) 0.002(6) O2 0.027(5) 0.054(7) 0.041(6) 0.004(5) 0.013(4) 0.010(4) C3 0.043(8) 0.020(6) 0.041(8) -0.007(6) 0.003(6) -0.002(5) C4 0.040(8) 0.059(10) 0.052(9) -0.009(9) 0.019(7) -0.009(8) C5 0.051(9) 0.050(10) 0.063(11) -0.028(10) 0.017(8) -0.022(8) C6 0.050(10) 0.065(12) 0.038(8) -0.027(8) 0.001(7) -0.026(8) C7 0.0292(10) 0.0292(10) 0.0292(10) -0.0017(10) -0.0017(10) -0.0017(10) C8 0.0292(10) 0.0292(10) 0.0292(10) -0.0017(10) -0.0017(10) -0.0017(10) O9 0.0292(10) 0.0292(10) 0.0292(10) -0.0017(10) -0.0017(10) -0.0017(10) C10 0.042(8) 0.040(9) 0.066(10) 0.011(8) 0.032(8) 0.008(7) O11 0.039(6) 0.069(8) 0.035(5) 0.002(5) 0.015(5) -0.001(5) C21 0.101(17) 0.049(11) 0.059(11) -0.018(9) 0.019(11) 0.013(11) O22 0.041(6) 0.040(6) 0.058(7) -0.003(5) 0.020(5) -0.001(4) C23 0.023(6) 0.042(8) 0.031(6) 0.003(6) 0.015(5) -0.003(5) C24 0.051(9) 0.051(10) 0.041(8) -0.023(8) -0.005(7) -0.003(7) C25 0.034(7) 0.067(11) 0.035(7) 0.008(8) 0.013(6) 0.000(7) C26 0.033(7) 0.047(9) 0.048(8) 0.013(8) -0.011(6) -0.001(7) C27 0.025(6) 0.040(8) 0.052(9) 0.017(7) 0.006(6) 0.002(6) C28 0.004(5) 0.055(9) 0.022(6) -0.017(6) 0.007(4) -0.010(5) O29 0.028(5) 0.038(5) 0.025(4) 0.003(4) 0.006(4) 0.003(4) C30 0.025(6) 0.066(10) 0.021(6) 0.009(6) -0.005(5) 0.001(6) O31 0.046(6) 0.030(5) 0.039(5) 0.002(4) 0.006(4) -0.004(4) C41 0.063(13) 0.11(2) 0.054(11) 0.022(12) 0.017(10) 0.040(13) O42 0.052(8) 0.104(12) 0.059(8) 0.036(8) 0.023(6) 0.037(8) C43 0.035(8) 0.066(11) 0.053(10) 0.007(9) 0.026(7) 0.021(8) C44 0.109(14) 0.060(9) 0.097(13) 0.045(10) 0.075(12) 0.047(10) C45 0.112(15) 0.050(9) 0.107(14) 0.042(10) 0.069(13) 0.050(10) C46 0.074(15) 0.039(11) 0.15(3) -0.014(14) 0.036(17) -0.001(10) C47 0.067(11) 0.039(9) 0.064(11) 0.006(8) 0.041(9) 0.013(8) C48 0.028(6) 0.028(7) 0.049(8) 0.016(6) 0.032(6) 0.010(5) O49 0.053(6) 0.022(5) 0.049(6) 0.013(4) 0.022(5) 0.010(4) C50 0.048(10) 0.051(12) 0.108(17) -0.010(12) 0.052(11) 0.004(8) O51 0.059(8) 0.028(6) 0.117(12) -0.009(7) 0.045(8) -0.012(5) N61 0.017(5) 0.055(8) 0.023(5) 0.002(5) 0.012(4) 0.007(4) O62 0.049(6) 0.047(6) 0.047(6) 0.016(5) 0.033(5) 0.016(5) O63 0.046(6) 0.038(6) 0.043(6) 0.016(5) 0.022(5) 0.011(4) O64 0.042(6) 0.080(9) 0.048(6) 0.022(6) 0.033(5) 0.005(6) N71 0.033(6) 0.034(7) 0.045(7) -0.009(6) 0.004(5) 0.000(5) O72 0.035(5) 0.041(6) 0.066(7) -0.019(5) 0.035(5) -0.015(4) O73 0.044(6) 0.032(6) 0.071(8) -0.002(5) 0.030(6) 0.000(5) O74 0.031(5) 0.063(7) 0.057(7) -0.019(6) 0.022(5) 0.006(5) N81 0.020(5) 0.035(6) 0.040(6) 0.011(5) 0.018(5) 0.000(4) O82 0.020(4) 0.049(6) 0.037(5) 0.011(4) 0.006(4) -0.002(4) O83 0.058(7) 0.069(8) 0.033(5) -0.011(6) 0.009(5) -0.012(6) O84 0.021(5) 0.069(8) 0.071(8) 0.004(6) 0.028(5) 0.000(5) N91 0.039(7) 0.027(6) 0.061(9) 0.001(6) 0.010(6) 0.012(5) O92 0.034(5) 0.044(6) 0.051(6) 0.016(5) 0.004(5) -0.003(4) O93 0.042(6) 0.040(6) 0.060(7) -0.003(5) -0.006(5) -0.002(5) O94 0.028(6) 0.121(14) 0.076(9) -0.002(9) 0.009(6) 0.023(7) O101 0.002(3) 0.036(5) 0.028(4) -0.005(4) 0.001(3) 0.004(3) O102 0.013(4) 0.030(5) 0.024(4) 0.005(3) 0.007(3) 0.004(3) O111 0.021(4) 0.047(6) 0.058(6) -0.012(5) 0.022(4) 0.005(4) C112 0.035(7) 0.026(6) 0.039(7) -0.012(6) 0.000(6) -0.004(5) O113 0.016(4) 0.060(7) 0.039(5) -0.013(5) 0.006(4) -0.009(4) C114 0.026(6) 0.035(7) 0.044(8) -0.021(6) 0.007(6) -0.012(5) C115 0.040(8) 0.050(9) 0.043(8) -0.015(7) 0.006(7) -0.009(7) C116 0.032(8) 0.095(15) 0.047(9) -0.010(9) 0.008(7) -0.022(9) C117 0.042(10) 0.093(16) 0.056(11) -0.019(11) 0.002(8) -0.007(9) N118 0.026(5) 0.037(6) 0.037(6) 0.007(5) 0.007(4) 0.002(5) O121 0.024(5) 0.059(7) 0.037(5) 0.006(5) 0.011(4) 0.005(4) C122 0.029(7) 0.059(10) 0.037(7) 0.005(7) 0.013(6) 0.009(6) O123 0.022(5) 0.113(11) 0.025(5) 0.013(6) -0.001(4) -0.001(5) C124 0.029(7) 0.088(13) 0.032(7) -0.009(8) 0.003(6) 0.006(8) C125 0.026(8) 0.19(3) 0.059(12) -0.044(17) 0.012(8) 0.003(13) C126 0.085(18) 0.12(2) 0.087(18) -0.059(18) 0.018(15) -0.018(16) C127 0.043(7) 0.122(13) 0.069(9) -0.013(9) 0.003(7) -0.008(8) N128 0.017(5) 0.101(11) 0.049(7) -0.005(7) 0.011(5) -0.003(6) O131 0.042(7) 0.062(8) 0.106(12) 0.025(8) 0.013(7) 0.000(6) C132 0.060(11) 0.073(13) 0.054(10) 0.018(9) 0.024(9) 0.004(9) C201 0.063(13) 0.085(16) 0.061(12) 0.010(11) 0.008(10) 0.007(11) O202 0.120(13) 0.035(7) 0.048(7) 0.011(6) 0.013(8) -0.011(7) C203 0.048(9) 0.053(10) 0.029(7) -0.002(7) 0.012(6) -0.003(7) C204 0.073(12) 0.045(10) 0.039(8) 0.019(7) 0.012(8) 0.004(9) C205 0.064(11) 0.081(14) 0.018(7) -0.003(7) -0.013(7) 0.027(10) C206 0.055(10) 0.066(12) 0.031(7) -0.015(7) 0.014(7) 0.000(8) C207 0.037(8) 0.046(9) 0.042(8) 0.005(7) 0.025(6) 0.001(6) C208 0.022(6) 0.054(9) 0.025(6) 0.002(6) 0.012(5) 0.011(5) O209 0.034(5) 0.081(9) 0.024(5) 0.014(5) -0.002(4) -0.003(5) C210 0.031(8) 0.083(14) 0.045(9) -0.017(9) 0.010(7) 0.002(8) O211 0.044(6) 0.079(9) 0.032(6) -0.014(6) 0.004(5) -0.004(6) C221 0.095(15) 0.054(11) 0.046(9) 0.002(8) -0.003(10) -0.052(11) O222 0.055(7) 0.044(7) 0.051(7) 0.008(5) 0.009(5) -0.015(5) C223 0.030(7) 0.056(10) 0.041(8) 0.011(7) 0.015(6) -0.006(6) C224 0.034(8) 0.088(14) 0.024(6) -0.017(7) 0.014(6) -0.017(8) C225 0.051(10) 0.065(12) 0.069(13) -0.054(11) 0.012(9) -0.003(9) C226 0.066(11) 0.018(7) 0.059(11) -0.005(7) 0.015(8) 0.002(6) C227 0.030(7) 0.033(8) 0.041(8) -0.013(6) 0.005(6) -0.002(5) C228 0.019(5) 0.028(6) 0.039(7) -0.017(5) 0.023(5) -0.009(4) O229 0.053(6) 0.039(6) 0.043(6) -0.009(5) 0.014(5) 0.013(5) C230 0.060(11) 0.078(14) 0.041(9) -0.012(10) 0.012(8) 0.007(10) O231 0.106(13) 0.054(8) 0.063(9) 0.025(7) 0.020(8) 0.005(8) C241 0.081(14) 0.069(13) 0.050(10) -0.030(9) 0.024(10) -0.037(11) O242 0.061(7) 0.053(7) 0.031(5) -0.008(5) 0.009(5) -0.013(6) C243 0.039(7) 0.028(7) 0.035(7) -0.016(6) 0.005(6) -0.005(5) C244 0.063(11) 0.034(8) 0.056(10) 0.001(7) 0.021(8) -0.010(7) C245 0.088(14) 0.024(8) 0.054(10) 0.009(7) 0.011(10) -0.016(8) C246 0.073(12) 0.035(8) 0.049(9) 0.022(8) 0.015(8) -0.002(8) C247 0.038(7) 0.039(8) 0.029(6) 0.003(6) -0.009(6) 0.006(6) C248 0.060(10) 0.015(6) 0.043(8) -0.006(6) 0.029(7) -0.013(6) O249 0.024(4) 0.054(6) 0.028(5) 0.010(4) 0.005(4) -0.011(4) C250 0.040(8) 0.047(9) 0.034(7) 0.011(7) 0.004(6) 0.017(7) O251 0.041(6) 0.046(6) 0.034(5) -0.003(5) 0.007(4) 0.001(5) N261 0.045(7) 0.045(8) 0.045(7) -0.022(6) 0.015(6) -0.007(6) O262 0.047(6) 0.059(8) 0.038(5) 0.003(5) 0.014(5) -0.008(6) O263 0.045(6) 0.050(7) 0.053(7) -0.005(5) 0.027(5) 0.003(5) O264 0.050(7) 0.072(9) 0.071(9) -0.026(7) 0.026(6) 0.010(6) N271 0.036(6) 0.041(7) 0.019(5) 0.002(4) 0.008(4) 0.004(5) O272 0.038(6) 0.052(6) 0.047(6) -0.011(5) 0.023(5) -0.012(5) O273 0.053(6) 0.036(6) 0.036(5) -0.005(4) 0.015(5) 0.005(5) O274 0.035(6) 0.072(9) 0.064(8) -0.027(7) 0.025(5) -0.007(5) N281 0.1000 0.1000 0.1000 0.0000 0.0213 0.0000 O282 0.1000 0.1000 0.1000 0.0000 0.0213 0.0000 O283 0.1000 0.1000 0.1000 0.0000 0.0213 0.0000 O284 0.1000 0.1000 0.1000 0.0000 0.0213 0.0000 O291 0.058(7) 0.067(7) 0.102(8) 0.013(7) 0.005(6) 0.008(6) O301 0.019(4) 0.034(5) 0.041(5) 0.007(4) 0.009(3) -0.002(4) O302 0.019(4) 0.038(5) 0.022(4) 0.005(4) 0.003(3) -0.009(4) O311 0.031(5) 0.051(6) 0.020(4) -0.002(4) 0.001(4) -0.005(4) C312 0.037(7) 0.035(7) 0.033(7) 0.002(6) 0.009(6) -0.003(6) O313 0.030(5) 0.065(7) 0.024(5) 0.007(5) -0.003(4) 0.006(5) C314 0.015(5) 0.060(10) 0.042(7) -0.004(7) 0.007(5) -0.010(6) C315 0.048(9) 0.066(12) 0.053(10) 0.031(9) 0.019(8) 0.010(8) C316 0.068(13) 0.099(17) 0.043(10) 0.026(10) 0.009(9) 0.028(12) C317 0.033(8) 0.043(9) 0.102(15) 0.015(10) 0.023(9) 0.010(7) N318 0.028(6) 0.066(10) 0.063(9) 0.019(7) 0.020(6) 0.002(6) O321 0.029(5) 0.137(12) 0.041(5) 0.010(7) 0.004(4) 0.011(6) C322 0.024(6) 0.121(13) 0.042(7) 0.008(8) 0.007(5) 0.006(7) O323 0.031(5) 0.090(10) 0.041(6) -0.023(6) 0.008(4) -0.021(6) C324 0.027(7) 0.073(11) 0.033(7) -0.001(7) 0.008(6) 0.006(7) C325 0.050(10) 0.103(17) 0.037(8) -0.005(10) 0.007(7) 0.019(10) C326 0.053(10) 0.062(12) 0.066(12) -0.024(10) -0.006(9) 0.011(9) C327 0.080(15) 0.082(16) 0.049(11) -0.004(10) -0.006(10) 0.019(12) N328 0.023(6) 0.147(15) 0.048(8) -0.010(8) -0.004(5) 0.005(7) O331 0.050(7) 0.163(15) 0.087(9) -0.015(9) -0.016(7) -0.021(8) _refine_ls_extinction_method None _oxford_refine_ls_scale 1.1784(16) 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 Dy1 . O123 1_655 2.326(10) yes Dy1 . O9 . 2.296(10) yes Dy1 . O11 . 2.381(12) yes Dy1 . O42 . 2.606(13) yes Dy1 . O49 . 2.321(11) yes Dy1 . O62 . 2.483(10) yes Dy1 . O63 . 2.594(10) yes Dy1 . O101 . 2.297(8) yes Dy1 . O102 . 2.351(8) yes Dy2 . O22 . 2.527(12) yes Dy2 . O29 . 2.300(10) yes Dy2 . O49 . 2.319(11) yes Dy2 . O51 . 2.416(12) yes Dy2 . O72 . 2.455(11) yes Dy2 . O73 . 2.718(11) yes Dy2 . O101 . 2.335(8) yes Dy2 . O102 . 2.327(9) yes Dy2 . O111 . 2.335(9) yes Dy3 . O2 . 2.542(12) yes Dy3 . O9 . 2.324(9) yes Dy3 . O29 . 2.293(10) yes Dy3 . O31 . 2.332(10) yes Dy3 . O82 . 2.461(9) yes Dy3 . O83 . 2.495(12) yes Dy3 . O92 . 2.410(11) yes Dy3 . O101 . 2.359(9) yes Dy3 . O102 . 2.379(8) yes Dy11 . O323 1_655 2.353(11) yes Dy11 . O209 . 2.338(12) yes Dy11 . O211 . 2.355(11) yes Dy11 . O242 . 2.505(12) yes Dy11 . O249 . 2.316(9) yes Dy11 . O262 . 2.659(11) yes Dy11 . O263 . 2.496(11) yes Dy11 . O301 . 2.341(10) yes Dy11 . O302 . 2.387(10) yes Dy12 . O222 . 2.524(12) yes Dy12 . O229 . 2.325(12) yes Dy12 . O249 . 2.332(12) yes Dy12 . O251 . 2.351(11) yes Dy12 . O272 . 2.473(10) yes Dy12 . O273 . 2.671(11) yes Dy12 . O301 . 2.349(9) yes Dy12 . O302 . 2.334(8) yes Dy12 . O311 . 2.325(10) yes Dy13 . O202 . 2.565(13) yes Dy13 . O209 . 2.291(13) yes Dy13 . O229 . 2.287(11) yes Dy13 . O231 . 2.357(16) yes Dy13 . O282 . 2.493(18) yes Dy13 . O283 . 2.589(19) yes Dy13 . O291 . 2.401(15) yes Dy13 . O301 . 2.368(10) yes Dy13 . O302 . 2.356(9) yes Cu1 . O113 . 1.934(9) yes Cu1 . N118 . 1.974(12) yes Cu1 . O121 . 1.932(10) yes Cu1 . N128 . 2.022(15) yes Cu1 . O131 . 2.322(14) yes Cu11 . O313 . 1.948(11) yes Cu11 . N318 . 1.939(14) yes Cu11 . O321 . 1.948(13) yes Cu11 . N328 . 2.000(17) yes Cu11 . O331 . 2.71(2) yes C1 . O2 . 1.408(18) yes C1 . H11 . 0.965 no C1 . H13 . 0.964 no C1 . H12 . 0.959 no O2 . C3 . 1.435(18) yes C3 . C4 . 1.38(2) yes C3 . C8 . 1.41(2) yes C4 . C5 . 1.41(3) yes C4 . H41 . 0.944 no C5 . C6 . 1.34(3) yes C5 . H51 . 0.934 no C6 . C7 . 1.41(2) yes C6 . H61 . 0.937 no C7 . C8 . 1.367(18) yes C7 . C10 . 1.41(2) yes C8 . O9 . 1.352(17) yes C10 . O11 . 1.18(2) yes C10 . H101 . 0.947 no C21 . O22 . 1.43(2) yes C21 . H212 . 0.964 no C21 . H211 . 0.961 no C21 . H213 . 0.999 no O22 . C23 . 1.407(18) yes C23 . C24 . 1.41(2) yes C23 . C28 . 1.39(2) yes C24 . C25 . 1.44(3) yes C24 . H241 . 0.924 no C25 . C26 . 1.37(3) yes C25 . H251 . 0.930 no C26 . C27 . 1.39(2) yes C26 . H261 . 0.923 no C27 . C28 . 1.41(2) yes C27 . C30 . 1.49(2) yes C28 . O29 . 1.349(15) yes C30 . O31 . 1.255(17) yes C30 . H301 . 0.943 no C41 . O42 . 1.41(2) yes C41 . H413 . 0.986 no C41 . H411 . 0.967 no C41 . H412 . 0.955 no O42 . C43 . 1.49(3) yes C43 . C44 . 1.43(3) yes C43 . C48 . 1.29(2) yes C44 . C45 . 1.47(4) yes C44 . H441 . 0.950 no C45 . C46 . 1.30(4) yes C45 . H451 . 0.936 no C46 . C47 . 1.43(3) yes C46 . H461 . 0.968 no C47 . C48 . 1.42(3) yes C47 . C50 . 1.43(3) yes C48 . O49 . 1.383(16) yes C50 . O51 . 1.15(3) yes C50 . H501 . 0.979 no N61 . O62 . 1.246(15) yes N61 . O63 . 1.269(16) yes N61 . O64 . 1.210(15) yes N71 . O72 . 1.262(17) yes N71 . O73 . 1.236(17) yes N71 . O74 . 1.218(16) yes N81 . O82 . 1.233(15) yes N81 . O83 . 1.261(16) yes N81 . O84 . 1.205(14) yes N91 . O92 . 1.266(18) yes N91 . O93 . 1.197(18) yes N91 . O94 . 1.286(19) yes O101 . H1011 . 0.954 no O102 . H1021 . 0.954 no O111 . C112 . 1.238(18) yes C112 . O113 . 1.264(18) yes C112 . C114 . 1.574(19) yes C114 . C115 . 1.46(2) yes C114 . N118 . 1.448(18) yes C114 . H1141 . 0.988 no C115 . C116 . 1.51(3) yes C115 . C117 . 1.55(2) yes C115 . H1151 . 0.982 no C116 . H1161 . 0.965 no C116 . H1163 . 0.981 no C116 . H1162 . 0.962 no C117 . H1172 . 0.970 no C117 . H1171 . 0.960 no C117 . H1173 . 0.961 no N118 . H1181 . 0.954 no N118 . H1182 . 0.952 no O121 . C122 . 1.304(18) yes C122 . O123 . 1.224(18) yes C122 . C124 . 1.52(2) yes C124 . C125 . 1.54(3) yes C124 . N128 . 1.51(2) yes C124 . H1241 . 0.994 no C125 . C126 . 1.57(5) yes C125 . C127 . 1.50(3) yes C125 . H1251 . 0.984 no C126 . H1262 . 0.975 no C126 . H1261 . 0.982 no C126 . H1263 . 0.976 no C127 . H1272 . 0.967 no C127 . H1273 . 0.986 no C127 . H1271 . 0.958 no N128 . H1281 . 0.951 no N128 . H1282 . 0.960 no O131 . C132 . 1.41(2) yes O131 . H1313 . 0.957 no C132 . H1321 . 0.949 no C132 . H1322 . 0.955 no C132 . H1323 . 0.955 no C201 . O202 . 1.37(3) yes C201 . H2011 . 0.964 no C201 . H2012 . 0.983 no C201 . H2013 . 0.958 no O202 . C203 . 1.39(2) yes C203 . C204 . 1.38(2) yes C203 . C208 . 1.41(2) yes C204 . C205 . 1.38(3) yes C204 . H2041 . 0.945 no C205 . C206 . 1.36(3) yes C205 . H2051 . 0.936 no C206 . C207 . 1.40(2) yes C206 . H2061 . 0.938 no C207 . C208 . 1.34(2) yes C207 . C210 . 1.46(3) yes C208 . O209 . 1.368(17) yes C210 . O211 . 1.22(2) yes C210 . H2101 . 0.943 no C221 . O222 . 1.42(2) yes C221 . H2212 . 0.978 no C221 . H2213 . 0.959 no C221 . H2211 . 0.953 no O222 . C223 . 1.41(2) yes C223 . C224 . 1.39(2) yes C223 . C228 . 1.38(2) yes C224 . C225 . 1.38(3) yes C224 . H2241 . 0.942 no C225 . C226 . 1.37(3) yes C225 . H2251 . 0.944 no C226 . C227 . 1.44(2) yes C226 . H2261 . 0.942 no C227 . C228 . 1.40(2) yes C227 . C230 . 1.41(2) yes C228 . O229 . 1.387(16) yes C230 . O231 . 1.18(2) yes C230 . H2301 . 0.956 no C241 . O242 . 1.45(2) yes C241 . H2411 . 0.952 no C241 . H2413 . 0.957 no C241 . H2412 . 0.972 no O242 . C243 . 1.394(19) yes C243 . C244 . 1.36(2) yes C243 . C248 . 1.430(19) yes C244 . C245 . 1.38(3) yes C244 . H2441 . 0.937 no C245 . C246 . 1.32(3) yes C245 . H2451 . 0.944 no C246 . C247 . 1.44(2) yes C246 . H2461 . 0.947 no C247 . C248 . 1.45(2) yes C247 . C250 . 1.47(2) yes C248 . O249 . 1.260(17) yes C250 . O251 . 1.21(2) yes C250 . H2501 . 0.932 no N261 . O262 . 1.27(2) yes N261 . O263 . 1.258(18) yes N261 . O264 . 1.218(18) yes N271 . O272 . 1.291(16) yes N271 . O273 . 1.241(15) yes N271 . O274 . 1.213(16) yes N281 . O282 . 1.212(16) yes N281 . O283 . 1.179(15) yes N281 . O284 . 1.312(16) yes O291 . H2911 . 0.977 no O301 . H3011 . 0.953 no O302 . H3021 . 0.953 no O311 . C312 . 1.269(17) yes C312 . O313 . 1.279(17) yes C312 . C314 . 1.50(2) yes C314 . C315 . 1.59(2) yes C314 . N318 . 1.49(2) yes C314 . H3141 . 0.990 no C315 . C316 . 1.48(2) yes C315 . C317 . 1.48(3) yes C315 . H3151 . 0.996 no C316 . H3161 . 0.965 no C316 . H3163 . 0.994 no C316 . H3162 . 0.954 no C317 . H3172 . 0.967 no C317 . H3171 . 0.966 no C317 . H3173 . 0.965 no N318 . H3181 . 0.953 no N318 . H3182 . 0.959 no O321 . C322 . 1.26(2) yes C322 . O323 . 1.21(2) yes C322 . C324 . 1.50(2) yes C324 . C325 . 1.57(2) yes C324 . N328 . 1.43(2) yes C324 . H3241 . 0.997 no C325 . C326 . 1.51(3) yes C325 . C327 . 1.49(3) yes C325 . H3251 . 0.992 no C326 . H3262 . 0.969 no C326 . H3261 . 0.964 no C326 . H3263 . 0.962 no C327 . H3272 . 0.967 no C327 . H3273 . 0.955 no C327 . H3271 . 0.973 no N328 . H3281 . 0.964 no N328 . H3282 . 0.950 no O331 . H3311 . 0.960 no O331 . H3312 . 0.986 no 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 O123 1_655 Dy1 . O9 . 84.3(4) yes O123 1_655 Dy1 . O11 . 70.5(4) yes O9 . Dy1 . O11 . 75.2(4) yes O123 1_655 Dy1 . O42 . 71.1(5) yes O9 . Dy1 . O42 . 152.5(5) yes O11 . Dy1 . O42 . 85.0(5) yes O123 1_655 Dy1 . O49 . 108.6(5) yes O9 . Dy1 . O49 . 140.5(3) yes O11 . Dy1 . O49 . 144.2(4) yes O42 . Dy1 . O49 . 62.4(5) yes O123 1_655 Dy1 . O62 . 128.6(4) yes O9 . Dy1 . O62 . 126.8(3) yes O11 . Dy1 . O62 . 79.1(4) yes O42 . Dy1 . O62 . 65.8(4) yes O49 . Dy1 . O62 . 74.4(4) yes O123 1_655 Dy1 . O63 . 141.3(4) yes O9 . Dy1 . O63 . 78.0(3) yes O11 . Dy1 . O63 . 71.9(4) yes O42 . Dy1 . O63 . 114.0(4) yes O49 . Dy1 . O63 . 106.9(4) yes O123 1_655 Dy1 . O101 . 134.0(3) yes O9 . Dy1 . O101 . 72.8(3) yes O11 . Dy1 . O101 . 135.8(4) yes O42 . Dy1 . O101 . 133.6(5) yes O49 . Dy1 . O101 . 71.7(3) yes O123 1_655 Dy1 . O102 . 76.0(3) yes O9 . Dy1 . O102 . 75.7(3) yes O11 . Dy1 . O102 . 137.3(4) yes O42 . Dy1 . O102 . 108.6(4) yes O49 . Dy1 . O102 . 71.8(3) yes O62 . Dy1 . O63 . 49.8(3) yes O62 . Dy1 . O101 . 96.5(3) yes O63 . Dy1 . O101 . 72.2(3) yes O62 . Dy1 . O102 . 143.6(4) yes O63 . Dy1 . O102 . 130.4(3) yes O101 . Dy1 . O102 . 60.1(3) yes O22 . Dy2 . O29 . 64.9(3) yes O22 . Dy2 . O49 . 154.8(4) yes O29 . Dy2 . O49 . 140.2(4) yes O22 . Dy2 . O51 . 83.5(5) yes O29 . Dy2 . O51 . 141.3(5) yes O49 . Dy2 . O51 . 74.1(5) yes O22 . Dy2 . O72 . 83.7(4) yes O29 . Dy2 . O72 . 124.9(3) yes O49 . Dy2 . O72 . 77.7(4) yes O51 . Dy2 . O72 . 69.1(4) yes O22 . Dy2 . O73 . 68.3(4) yes O29 . Dy2 . O73 . 77.6(3) yes O49 . Dy2 . O73 . 109.4(4) yes O51 . Dy2 . O73 . 112.1(4) yes O72 . Dy2 . O73 . 48.2(3) yes O22 . Dy2 . O101 . 131.8(3) yes O29 . Dy2 . O101 . 73.4(3) yes O49 . Dy2 . O101 . 71.1(3) yes O51 . Dy2 . O101 . 119.6(4) yes O72 . Dy2 . O101 . 142.4(3) yes O22 . Dy2 . O102 . 125.4(3) yes O29 . Dy2 . O102 . 74.8(3) yes O49 . Dy2 . O102 . 72.3(3) yes O51 . Dy2 . O102 . 143.9(5) yes O72 . Dy2 . O102 . 91.2(3) yes O22 . Dy2 . O111 . 73.2(4) yes O29 . Dy2 . O111 . 80.0(4) yes O49 . Dy2 . O111 . 108.4(4) yes O51 . Dy2 . O111 . 69.4(5) yes O72 . Dy2 . O111 . 134.2(4) yes O73 . Dy2 . O101 . 125.3(3) yes O73 . Dy2 . O102 . 68.3(3) yes O101 . Dy2 . O102 . 59.9(3) yes O73 . Dy2 . O111 . 140.9(4) yes O101 . Dy2 . O111 . 76.9(3) yes O102 . Dy2 . O111 . 134.4(3) yes O2 . Dy3 . O9 . 64.1(3) yes O2 . Dy3 . O29 . 152.4(3) yes O9 . Dy3 . O29 . 141.0(3) yes O2 . Dy3 . O31 . 79.0(4) yes O9 . Dy3 . O31 . 143.0(4) yes O29 . Dy3 . O31 . 75.4(3) yes O2 . Dy3 . O82 . 69.5(3) yes O9 . Dy3 . O82 . 74.4(3) yes O29 . Dy3 . O82 . 121.0(3) yes O31 . Dy3 . O82 . 91.9(3) yes O2 . Dy3 . O83 . 107.2(4) yes O9 . Dy3 . O83 . 119.3(4) yes O29 . Dy3 . O83 . 72.8(4) yes O31 . Dy3 . O83 . 68.9(4) yes O82 . Dy3 . O83 . 49.4(4) yes O2 . Dy3 . O92 . 76.7(4) yes O9 . Dy3 . O92 . 101.9(4) yes O29 . Dy3 . O92 . 84.8(4) yes O31 . Dy3 . O92 . 69.3(4) yes O82 . Dy3 . O92 . 144.0(4) yes O2 . Dy3 . O101 . 121.2(3) yes O9 . Dy3 . O101 . 71.2(3) yes O29 . Dy3 . O101 . 73.1(3) yes O31 . Dy3 . O101 . 135.6(3) yes O82 . Dy3 . O101 . 131.3(3) yes O2 . Dy3 . O102 . 133.3(3) yes O9 . Dy3 . O102 . 74.7(3) yes O29 . Dy3 . O102 . 73.9(3) yes O31 . Dy3 . O102 . 137.5(3) yes O82 . Dy3 . O102 . 79.5(3) yes O83 . Dy3 . O92 . 136.2(4) yes O83 . Dy3 . O101 . 127.7(4) yes O92 . Dy3 . O101 . 77.3(3) yes O83 . Dy3 . O102 . 74.3(4) yes O92 . Dy3 . O102 . 135.0(3) yes O101 . Dy3 . O102 . 58.8(3) yes O323 1_655 Dy11 . O209 . 77.7(4) yes O323 1_655 Dy11 . O211 . 71.9(4) yes O209 . Dy11 . O211 . 77.4(5) yes O323 1_655 Dy11 . O242 . 75.0(5) yes O209 . Dy11 . O242 . 150.1(4) yes O211 . Dy11 . O242 . 82.6(4) yes O323 1_655 Dy11 . O249 . 113.4(4) yes O209 . Dy11 . O249 . 141.2(4) yes O211 . Dy11 . O249 . 141.1(5) yes O242 . Dy11 . O249 . 63.5(4) yes O323 1_655 Dy11 . O262 . 136.8(4) yes O209 . Dy11 . O262 . 77.0(4) yes O211 . Dy11 . O262 . 68.7(4) yes O242 . Dy11 . O262 . 115.8(4) yes O249 . Dy11 . O262 . 108.2(3) yes O323 1_655 Dy11 . O263 . 135.2(5) yes O209 . Dy11 . O263 . 126.1(4) yes O211 . Dy11 . O263 . 77.3(4) yes O242 . Dy11 . O263 . 69.3(4) yes O249 . Dy11 . O263 . 73.3(4) yes O323 1_655 Dy11 . O301 . 131.3(4) yes O209 . Dy11 . O301 . 71.9(4) yes O211 . Dy11 . O301 . 133.5(4) yes O242 . Dy11 . O301 . 136.9(3) yes O249 . Dy11 . O301 . 73.9(3) yes O323 1_655 Dy11 . O302 . 75.8(4) yes O209 . Dy11 . O302 . 75.1(4) yes O211 . Dy11 . O302 . 141.2(4) yes O242 . Dy11 . O302 . 109.4(3) yes O249 . Dy11 . O302 . 72.4(4) yes O262 . Dy11 . O263 . 49.5(4) yes O262 . Dy11 . O301 . 71.0(4) yes O263 . Dy11 . O301 . 93.5(4) yes O262 . Dy11 . O302 . 129.1(3) yes O263 . Dy11 . O302 . 141.4(3) yes O301 . Dy11 . O302 . 60.2(3) yes O222 . Dy12 . O229 . 63.7(4) yes O222 . Dy12 . O249 . 155.1(4) yes O229 . Dy12 . O249 . 139.6(4) yes O222 . Dy12 . O251 . 81.6(4) yes O229 . Dy12 . O251 . 144.9(4) yes O249 . Dy12 . O251 . 75.5(4) yes O222 . Dy12 . O272 . 65.6(4) yes O229 . Dy12 . O272 . 79.2(4) yes O249 . Dy12 . O272 . 119.6(3) yes O251 . Dy12 . O272 . 81.9(4) yes O222 . Dy12 . O273 . 111.3(4) yes O229 . Dy12 . O273 . 115.9(4) yes O249 . Dy12 . O273 . 70.2(3) yes O251 . Dy12 . O273 . 70.6(4) yes O272 . Dy12 . O273 . 49.5(3) yes O222 . Dy12 . O301 . 118.6(4) yes O229 . Dy12 . O301 . 72.0(4) yes O249 . Dy12 . O301 . 73.4(3) yes O251 . Dy12 . O301 . 134.7(4) yes O272 . Dy12 . O301 . 142.6(4) yes O222 . Dy12 . O302 . 131.6(4) yes O229 . Dy12 . O302 . 72.2(4) yes O249 . Dy12 . O302 . 73.1(3) yes O251 . Dy12 . O302 . 136.4(3) yes O272 . Dy12 . O302 . 88.1(4) yes O222 . Dy12 . O311 . 73.3(4) yes O229 . Dy12 . O311 . 100.9(4) yes O249 . Dy12 . O311 . 90.2(3) yes O251 . Dy12 . O311 . 72.2(4) yes O272 . Dy12 . O311 . 134.0(4) yes O273 . Dy12 . O301 . 125.7(3) yes O273 . Dy12 . O302 . 70.8(3) yes O301 . Dy12 . O302 . 60.9(3) yes O273 . Dy12 . O311 . 141.2(3) yes O301 . Dy12 . O311 . 75.9(3) yes O302 . Dy12 . O311 . 136.4(3) yes O202 . Dy13 . O209 . 61.8(4) yes O202 . Dy13 . O229 . 156.7(4) yes O209 . Dy13 . O229 . 141.2(4) yes O202 . Dy13 . O231 . 81.7(5) yes O209 . Dy13 . O231 . 143.4(5) yes O229 . Dy13 . O231 . 75.5(5) yes O202 . Dy13 . O282 . 91.3(5) yes O209 . Dy13 . O282 . 109.8(5) yes O229 . Dy13 . O282 . 77.3(5) yes O231 . Dy13 . O282 . 71.8(5) yes O202 . Dy13 . O283 . 61.3(5) yes O209 . Dy13 . O283 . 63.0(5) yes O229 . Dy13 . O283 . 119.7(5) yes O231 . Dy13 . O283 . 103.5(5) yes O282 . Dy13 . O283 . 47.9(5) yes O202 . Dy13 . O291 . 76.9(6) yes O209 . Dy13 . O291 . 92.7(5) yes O229 . Dy13 . O291 . 101.2(5) yes O231 . Dy13 . O291 . 75.0(6) yes O282 . Dy13 . O291 . 146.0(5) yes O202 . Dy13 . O301 . 125.6(4) yes O209 . Dy13 . O301 . 72.2(4) yes O229 . Dy13 . O301 . 72.3(4) yes O231 . Dy13 . O301 . 139.6(5) yes O282 . Dy13 . O301 . 77.9(3) yes O202 . Dy13 . O302 . 127.7(4) yes O209 . Dy13 . O302 . 76.6(4) yes O229 . Dy13 . O302 . 72.5(4) yes O231 . Dy13 . O302 . 130.0(5) yes O282 . Dy13 . O302 . 134.0(3) yes O283 . Dy13 . O291 . 137.7(6) yes O283 . Dy13 . O301 . 73.2(3) yes O291 . Dy13 . O301 . 134.7(4) yes O283 . Dy13 . O302 . 125.6(4) yes O291 . Dy13 . O302 . 74.8(5) yes O301 . Dy13 . O302 . 60.3(3) yes O113 . Cu1 . N118 . 83.7(4) yes O113 . Cu1 . O121 . 176.6(5) yes N118 . Cu1 . O121 . 96.1(5) yes O113 . Cu1 . N128 . 97.3(4) yes N118 . Cu1 . N128 . 162.2(7) yes O121 . Cu1 . N128 . 83.9(5) yes O113 . Cu1 . O131 . 88.3(5) yes N118 . Cu1 . O131 . 100.7(6) yes O121 . Cu1 . O131 . 88.5(5) yes N128 . Cu1 . O131 . 97.1(7) yes O313 . Cu11 . N318 . 83.8(5) yes O313 . Cu11 . O321 . 174.0(7) yes N318 . Cu11 . O321 . 95.2(6) yes O313 . Cu11 . N328 . 97.7(5) yes N318 . Cu11 . N328 . 169.0(9) yes O321 . Cu11 . N328 . 82.2(6) yes O313 . Cu11 . O331 . 88.9(6) yes N318 . Cu11 . O331 . 91.8(7) yes O321 . Cu11 . O331 . 97.0(7) yes N328 . Cu11 . O331 . 99.1(8) yes Dy3 . O2 . C1 . 126.0(9) yes Dy3 . O2 . C3 . 116.4(8) yes C1 . O2 . C3 . 115.5(12) yes O2 . C3 . C4 . 123.9(14) yes O2 . C3 . C8 . 113.6(12) yes C4 . C3 . C8 . 122.4(15) yes C3 . C4 . C5 . 116.3(18) yes C3 . C4 . H41 . 122.1 no C5 . C4 . H41 . 121.6 no C4 . C5 . C6 . 121.4(17) yes C4 . C5 . H51 . 120.1 no C6 . C5 . H51 . 118.5 no C5 . C6 . C7 . 122.2(15) yes C5 . C6 . H61 . 118.4 no C7 . C6 . H61 . 119.4 no C6 . C7 . C8 . 117.6(14) yes C6 . C7 . C10 . 118.1(15) yes C8 . C7 . C10 . 123.9(14) yes C3 . C8 . C7 . 120.0(13) yes C3 . C8 . O9 . 116.6(12) yes C7 . C8 . O9 . 123.4(13) yes C8 . O9 . Dy3 . 126.3(9) yes C8 . O9 . Dy1 . 134.2(8) yes Dy3 . O9 . Dy1 . 98.9(4) yes C7 . C10 . O11 . 131.0(18) yes C7 . C10 . H101 . 114.3 no O11 . C10 . H101 . 114.7 no Dy1 . O11 . C10 . 130.7(12) yes O22 . C21 . H212 . 110.1 no O22 . C21 . H211 . 110.6 no H212 . C21 . H211 . 111.7 no O22 . C21 . H213 . 107.8 no H212 . C21 . H213 . 108.4 no H211 . C21 . H213 . 108.3 no Dy2 . O22 . C21 . 124.0(11) yes Dy2 . O22 . C23 . 117.6(8) yes C21 . O22 . C23 . 116.0(14) yes O22 . C23 . C24 . 124.8(14) yes O22 . C23 . C28 . 112.4(12) yes C24 . C23 . C28 . 122.8(14) yes C23 . C24 . C25 . 117.7(15) yes C23 . C24 . H241 . 121.8 no C25 . C24 . H241 . 120.5 no C24 . C25 . C26 . 120.2(15) yes C24 . C25 . H251 . 120.5 no C26 . C25 . H251 . 119.4 no C25 . C26 . C27 . 120.0(16) yes C25 . C26 . H261 . 119.0 no C27 . C26 . H261 . 121.0 no C26 . C27 . C28 . 122.4(15) yes C26 . C27 . C30 . 112.6(13) yes C28 . C27 . C30 . 124.5(13) yes C27 . C28 . C23 . 116.9(13) yes C27 . C28 . O29 . 123.2(13) yes C23 . C28 . O29 . 119.4(14) yes C28 . O29 . Dy2 . 124.9(9) yes C28 . O29 . Dy3 . 135.5(9) yes Dy2 . O29 . Dy3 . 99.4(3) yes C27 . C30 . O31 . 122.9(14) yes C27 . C30 . H301 . 118.3 no O31 . C30 . H301 . 118.7 no Dy3 . O31 . C30 . 137.2(11) yes O42 . C41 . H413 . 110.3 no O42 . C41 . H411 . 110.8 no H413 . C41 . H411 . 107.2 no O42 . C41 . H412 . 111.3 no H413 . C41 . H412 . 107.8 no H411 . C41 . H412 . 109.2 no Dy1 . O42 . C41 . 131.0(16) yes Dy1 . O42 . C43 . 112.0(9) yes C41 . O42 . C43 . 116.9(17) yes O42 . C43 . C44 . 122.9(19) yes O42 . C43 . C48 . 115.7(15) yes C44 . C43 . C48 . 121(2) yes C43 . C44 . C45 . 116(2) yes C43 . C44 . H441 . 122.1 no C45 . C44 . H441 . 121.9 no C44 . C45 . C46 . 120.7(20) yes C44 . C45 . H451 . 119.7 no C46 . C45 . H451 . 119.5 no C45 . C46 . C47 . 122(2) yes C45 . C46 . H461 . 122.5 no C47 . C46 . H461 . 115.9 no C46 . C47 . C48 . 116.3(20) yes C46 . C47 . C50 . 118(2) yes C48 . C47 . C50 . 125.8(17) yes C47 . C48 . C43 . 123.4(15) yes C47 . C48 . O49 . 119.8(15) yes C43 . C48 . O49 . 116.7(16) yes C48 . O49 . Dy1 . 127.0(10) yes C48 . O49 . Dy2 . 133.3(10) yes Dy1 . O49 . Dy2 . 99.5(4) yes C47 . C50 . O51 . 128(2) yes C47 . C50 . H501 . 116.5 no O51 . C50 . H501 . 115.0 no Dy2 . O51 . C50 . 133.8(17) yes O62 . N61 . O63 . 116.7(10) yes O62 . N61 . O64 . 123.8(13) yes O63 . N61 . O64 . 119.5(12) yes Dy1 . O62 . N61 . 99.8(8) yes Dy1 . O63 . N61 . 93.7(7) yes O72 . N71 . O73 . 116.6(12) yes O72 . N71 . O74 . 122.6(14) yes O73 . N71 . O74 . 120.8(14) yes Dy2 . O72 . N71 . 103.6(9) yes Dy2 . O73 . N71 . 91.4(8) yes O82 . N81 . O83 . 112.5(10) yes O82 . N81 . O84 . 124.6(13) yes O83 . N81 . O84 . 123.0(13) yes Dy3 . O82 . N81 . 100.2(8) yes Dy3 . O83 . N81 . 97.6(8) yes O92 . N91 . O93 . 120.1(13) yes O92 . N91 . O94 . 115.6(14) yes O93 . N91 . O94 . 124.3(15) yes Dy3 . O92 . N91 . 126.9(9) yes Dy3 . O101 . Dy2 . 96.5(3) yes Dy3 . O101 . Dy1 . 97.9(3) yes Dy2 . O101 . Dy1 . 99.8(3) yes Dy3 . O101 . H1011 . 119.6 no Dy2 . O101 . H1011 . 119.2 no Dy1 . O101 . H1011 . 119.2 no Dy3 . O102 . Dy1 . 95.8(3) yes Dy3 . O102 . Dy2 . 96.1(3) yes Dy1 . O102 . Dy2 . 98.4(3) yes Dy3 . O102 . H1021 . 120.3 no Dy1 . O102 . H1021 . 120.3 no Dy2 . O102 . H1021 . 120.3 no Dy2 . O111 . C112 . 139.3(9) yes O111 . C112 . O113 . 124.7(13) yes O111 . C112 . C114 . 117.4(12) yes O113 . C112 . C114 . 117.7(12) yes C112 . O113 . Cu1 . 115.7(9) yes C112 . C114 . C115 . 109.2(12) yes C112 . C114 . N118 . 107.1(11) yes C115 . C114 . N118 . 117.5(14) yes C112 . C114 . H1141 . 107.9 no C115 . C114 . H1141 . 108.0 no N118 . C114 . H1141 . 106.7 no C114 . C115 . C116 . 114.2(13) yes C114 . C115 . C117 . 110.1(15) yes C116 . C115 . C117 . 112.5(16) yes C114 . C115 . H1151 . 107.1 no C116 . C115 . H1151 . 105.5 no C117 . C115 . H1151 . 106.9 no C115 . C116 . H1161 . 110.4 no C115 . C116 . H1163 . 109.8 no H1161 . C116 . H1163 . 108.0 no C115 . C116 . H1162 . 110.6 no H1161 . C116 . H1162 . 109.3 no H1163 . C116 . H1162 . 108.7 no C115 . C117 . H1172 . 110.0 no C115 . C117 . H1171 . 110.1 no H1172 . C117 . H1171 . 109.0 no C115 . C117 . H1173 . 109.6 no H1172 . C117 . H1173 . 108.6 no H1171 . C117 . H1173 . 109.5 no C114 . N118 . Cu1 . 112.6(9) yes C114 . N118 . H1181 . 108.8 no Cu1 . N118 . H1181 . 108.8 no C114 . N118 . H1182 . 108.6 no Cu1 . N118 . H1182 . 108.9 no H1181 . N118 . H1182 . 109.0 no Cu1 . O121 . C122 . 114.1(9) yes O121 . C122 . O123 . 125.4(14) yes O121 . C122 . C124 . 118.3(12) yes O123 . C122 . C124 . 116.2(14) yes Dy1 1_455 O123 . C122 . 143.0(10) yes C122 . C124 . C125 . 108.6(14) yes C122 . C124 . N128 . 109.0(12) yes C125 . C124 . N128 . 110.7(18) yes C122 . C124 . H1241 . 109.9 no C125 . C124 . H1241 . 109.3 no N128 . C124 . H1241 . 109.3 no C124 . C125 . C126 . 109.6(17) yes C124 . C125 . C127 . 107(2) yes C126 . C125 . C127 . 114(3) yes C124 . C125 . H1251 . 108.6 no C126 . C125 . H1251 . 108.1 no C127 . C125 . H1251 . 109.6 no C125 . C126 . H1262 . 112.6 no C125 . C126 . H1261 . 112.6 no H1262 . C126 . H1261 . 106.1 no C125 . C126 . H1263 . 112.5 no H1262 . C126 . H1263 . 106.4 no H1261 . C126 . H1263 . 106.0 no C125 . C127 . H1272 . 111.6 no C125 . C127 . H1273 . 109.0 no H1272 . C127 . H1273 . 107.4 no C125 . C127 . H1271 . 111.5 no H1272 . C127 . H1271 . 109.7 no H1273 . C127 . H1271 . 107.4 no C124 . N128 . Cu1 . 108.2(10) yes C124 . N128 . H1281 . 110.4 no Cu1 . N128 . H1281 . 110.2 no C124 . N128 . H1282 . 109.7 no Cu1 . N128 . H1282 . 109.8 no H1281 . N128 . H1282 . 108.6 no Cu1 . O131 . C132 . 130.4(12) yes Cu1 . O131 . H1313 . 109.6 no C132 . O131 . H1313 . 117.4 no O131 . C132 . H1321 . 110.5 no O131 . C132 . H1322 . 109.2 no H1321 . C132 . H1322 . 109.1 no O131 . C132 . H1323 . 110.1 no H1321 . C132 . H1323 . 109.1 no H1322 . C132 . H1323 . 108.7 no O202 . C201 . H2011 . 110.7 no O202 . C201 . H2012 . 109.3 no H2011 . C201 . H2012 . 107.7 no O202 . C201 . H2013 . 110.5 no H2011 . C201 . H2013 . 109.8 no H2012 . C201 . H2013 . 108.7 no Dy13 . O202 . C201 . 121.8(13) yes Dy13 . O202 . C203 . 119.3(10) yes C201 . O202 . C203 . 115.7(16) yes O202 . C203 . C204 . 127.9(17) yes O202 . C203 . C208 . 113.1(13) yes C204 . C203 . C208 . 119.0(16) yes C203 . C204 . C205 . 119.0(17) yes C203 . C204 . H2041 . 120.3 no C205 . C204 . H2041 . 120.7 no C204 . C205 . C206 . 120.9(14) yes C204 . C205 . H2051 . 119.2 no C206 . C205 . H2051 . 119.9 no C205 . C206 . C207 . 120.4(16) yes C205 . C206 . H2061 . 120.0 no C207 . C206 . H2061 . 119.6 no C206 . C207 . C208 . 118.8(15) yes C206 . C207 . C210 . 111.3(15) yes C208 . C207 . C210 . 129.6(15) yes C203 . C208 . C207 . 121.5(13) yes C203 . C208 . O209 . 113.8(13) yes C207 . C208 . O209 . 124.6(14) yes C208 . O209 . Dy11 . 128.8(10) yes C208 . O209 . Dy13 . 130.2(10) yes Dy11 . O209 . Dy13 . 98.7(4) yes C207 . C210 . O211 . 123.2(17) yes C207 . C210 . H2101 . 118.6 no O211 . C210 . H2101 . 118.2 no Dy11 . O211 . C210 . 133.4(13) yes O222 . C221 . H2212 . 109.5 no O222 . C221 . H2213 . 109.4 no H2212 . C221 . H2213 . 108.6 no O222 . C221 . H2211 . 110.7 no H2212 . C221 . H2211 . 108.9 no H2213 . C221 . H2211 . 109.8 no Dy12 . O222 . C221 . 127.3(11) yes Dy12 . O222 . C223 . 117.6(9) yes C221 . O222 . C223 . 114.8(14) yes O222 . C223 . C224 . 130.5(15) yes O222 . C223 . C228 . 112.5(14) yes C224 . C223 . C228 . 116.9(16) yes C223 . C224 . C225 . 123.5(15) yes C223 . C224 . H2241 . 117.6 no C225 . C224 . H2241 . 118.9 no C224 . C225 . C226 . 119.7(14) yes C224 . C225 . H2251 . 118.8 no C226 . C225 . H2251 . 121.5 no C225 . C226 . C227 . 119.2(15) yes C225 . C226 . H2261 . 120.0 no C227 . C226 . H2261 . 120.8 no C226 . C227 . C228 . 118.5(14) yes C226 . C227 . C230 . 116.6(16) yes C228 . C227 . C230 . 124.9(15) yes C227 . C228 . C223 . 122.2(13) yes C227 . C228 . O229 . 120.4(13) yes C223 . C228 . O229 . 117.4(13) yes C228 . O229 . Dy12 . 124.1(9) yes C228 . O229 . Dy13 . 135.5(10) yes Dy12 . O229 . Dy13 . 100.2(4) yes C227 . C230 . O231 . 130(2) yes C227 . C230 . H2301 . 115.7 no O231 . C230 . H2301 . 114.1 no Dy13 . O231 . C230 . 132.2(15) yes O242 . C241 . H2411 . 110.1 no O242 . C241 . H2413 . 110.8 no H2411 . C241 . H2413 . 110.1 no O242 . C241 . H2412 . 107.5 no H2411 . C241 . H2412 . 109.1 no H2413 . C241 . H2412 . 109.1 no C241 . O242 . Dy11 . 123.4(11) yes C241 . O242 . C243 . 114.4(13) yes Dy11 . O242 . C243 . 120.9(8) yes O242 . C243 . C244 . 128.3(14) yes O242 . C243 . C248 . 107.7(13) yes C244 . C243 . C248 . 123.7(15) yes C243 . C244 . C245 . 121.0(16) yes C243 . C244 . H2441 . 119.3 no C245 . C244 . H2441 . 119.7 no C244 . C245 . C246 . 121.2(15) yes C244 . C245 . H2451 . 119.9 no C246 . C245 . H2451 . 118.8 no C245 . C246 . C247 . 118.9(15) yes C245 . C246 . H2461 . 121.3 no C247 . C246 . H2461 . 119.8 no C246 . C247 . C248 . 122.8(14) yes C246 . C247 . C250 . 115.0(14) yes C248 . C247 . C250 . 122.1(14) yes C247 . C248 . C243 . 112.0(12) yes C247 . C248 . O249 . 125.6(14) yes C243 . C248 . O249 . 122.2(15) yes Dy12 . O249 . C248 . 130.6(9) yes Dy12 . O249 . Dy11 . 98.7(4) yes C248 . O249 . Dy11 . 125.5(10) yes C247 . C250 . O251 . 125.9(14) yes C247 . C250 . H2501 . 116.9 no O251 . C250 . H2501 . 117.3 no Dy12 . O251 . C250 . 133.9(10) yes O262 . N261 . O263 . 117.6(13) yes O262 . N261 . O264 . 120.2(15) yes O263 . N261 . O264 . 122.1(16) yes Dy11 . O262 . N261 . 92.3(8) yes Dy11 . O263 . N261 . 100.5(10) yes O272 . N271 . O273 . 117.1(11) yes O272 . N271 . O274 . 121.5(12) yes O273 . N271 . O274 . 121.4(13) yes Dy12 . O272 . N271 . 100.6(8) yes Dy12 . O273 . N271 . 92.5(8) yes Dy13 . O282 . N281 . 97.8(8) yes Dy13 . O283 . N281 . 93.9(8) yes Dy13 . O291 . H2911 . 107.9 no Dy13 . O301 . Dy12 . 97.2(4) yes Dy13 . O301 . Dy11 . 96.4(3) yes Dy12 . O301 . Dy11 . 97.5(3) yes Dy13 . O301 . H3011 . 120.2 no Dy12 . O301 . H3011 . 120.3 no Dy11 . O301 . H3011 . 119.8 no Dy11 . O302 . Dy13 . 95.5(3) yes Dy11 . O302 . Dy12 . 96.6(3) yes Dy13 . O302 . Dy12 . 97.9(3) yes Dy11 . O302 . H3021 . 120.3 no Dy13 . O302 . H3021 . 120.5 no Dy12 . O302 . H3021 . 120.3 no Dy12 . O311 . C312 . 144.4(9) yes O311 . C312 . O313 . 123.9(13) yes O311 . C312 . C314 . 119.3(12) yes O313 . C312 . C314 . 116.8(13) yes C312 . O313 . Cu11 . 115.4(9) yes C312 . C314 . C315 . 111.7(11) yes C312 . C314 . N318 . 109.8(12) yes C315 . C314 . N318 . 112.8(14) yes C312 . C314 . H3141 . 107.5 no C315 . C314 . H3141 . 107.5 no N318 . C314 . H3141 . 107.2 no C314 . C315 . C316 . 111.1(15) yes C314 . C315 . C317 . 109.8(15) yes C316 . C315 . C317 . 112.1(18) yes C314 . C315 . H3151 . 107.6 no C316 . C315 . H3151 . 108.0 no C317 . C315 . H3151 . 108.0 no C315 . C316 . H3161 . 111.1 no C315 . C316 . H3163 . 108.2 no H3161 . C316 . H3163 . 107.4 no C315 . C316 . H3162 . 111.2 no H3161 . C316 . H3162 . 110.7 no H3163 . C316 . H3162 . 108.0 no C315 . C317 . H3172 . 110.2 no C315 . C317 . H3171 . 112.0 no H3172 . C317 . H3171 . 108.5 no C315 . C317 . H3173 . 109.9 no H3172 . C317 . H3173 . 108.0 no H3171 . C317 . H3173 . 108.2 no C314 . N318 . Cu11 . 110.7(10) yes C314 . N318 . H3181 . 109.6 no Cu11 . N318 . H3181 . 109.5 no C314 . N318 . H3182 . 109.3 no Cu11 . N318 . H3182 . 109.2 no H3181 . N318 . H3182 . 108.5 no Cu11 . O321 . C322 . 117.4(12) yes O321 . C322 . O323 . 123.0(16) yes O321 . C322 . C324 . 116.1(15) yes O323 . C322 . C324 . 120.1(16) yes Dy11 1_455 O323 . C322 . 138.9(11) yes C322 . C324 . C325 . 109.1(15) yes C322 . C324 . N328 . 111.0(15) yes C325 . C324 . N328 . 113.5(14) yes C322 . C324 . H3241 . 107.3 no C325 . C324 . H3241 . 108.1 no N328 . C324 . H3241 . 107.7 no C324 . C325 . C326 . 112.4(17) yes C324 . C325 . C327 . 109.5(17) yes C326 . C325 . C327 . 114.2(19) yes C324 . C325 . H3251 . 108.8 no C326 . C325 . H3251 . 106.6 no C327 . C325 . H3251 . 104.9 no C325 . C326 . H3262 . 109.4 no C325 . C326 . H3261 . 110.2 no H3262 . C326 . H3261 . 109.0 no C325 . C326 . H3263 . 109.4 no H3262 . C326 . H3263 . 109.1 no H3261 . C326 . H3263 . 109.7 no C325 . C327 . H3272 . 111.0 no C325 . C327 . H3273 . 111.6 no H3272 . C327 . H3273 . 108.8 no C325 . C327 . H3271 . 108.9 no H3272 . C327 . H3271 . 107.9 no H3273 . C327 . H3271 . 108.5 no C324 . N328 . Cu11 . 110.8(10) yes C324 . N328 . H3281 . 108.7 no Cu11 . N328 . H3281 . 109.3 no C324 . N328 . H3282 . 109.6 no Cu11 . N328 . H3282 . 110.1 no H3281 . N328 . H3282 . 108.2 no Cu11 . O331 . H3311 . 152.4 no Cu11 . O331 . H3312 . 101.8 no H3311 . O331 . H3312 . 105.8 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C4 . H41 . O72 2_555 158.5 0.94360 2.42 3.32(3) yes C24 . H241 . O264 . 157.9 0.92388 2.57 3.45(3) yes C30 . H301 . O274 2_554 174.1 0.94336 2.52 3.46(3) yes C45 . H451 . O31 2_545 124.9 0.93568 2.59 3.22(3) yes C46 . H461 . O82 2_545 131.9 0.96802 2.55 3.28(3) yes C201 . H2011 . O231 . 129.8 0.96377 2.47 3.18(3) yes C205 . H2051 . O93 2_545 137.9 0.9359 2.59 3.34(3) yes C210 . H2101 . O74 . 159.6 0.94342 2.55 3.45(3) yes C224 . H2241 . O83 2_544 144.0 0.9418 2.520 3.33(3) yes C246 . H2461 . O11 1_554 138.3 0.9467 2.598 3.36(3) yes C250 . H2501 . O62 1_554 162.6 0.93200 2.531 3.43(3) yes C326 . H3263 . O264 . 171.7 0.9621 2.56 3.52(3) yes C132 . H1322 . O74 1_455 149. 0.9547 2.58 3.44(3) yes O102 . H1021 . O121 1_655 145.2 0.9538 1.889 2.727(13) yes O101 . H1011 . O113 . 145.5 0.9541 1.894 2.734(12) yes O301 . H3011 . O313 . 142.4 0.9529 2.045 2.859(14) yes O302 . H3021 . O321 1_655 130.9 0.9533 2.412 3.12(3) yes N328 . H3281 . O284 . 169.6 0.96 2.455 3.41(3) yes N328 . H3282 . O264 . 140.7 0.950 2.367 3.16(3) yes N318 . H3181 . O273 1_455 157.7 0.953 2.507 3.41(3) yes N318 . H3181 . O274 1_455 148.0 0.953 2.323 3.17(3) yes N118 . H1181 . N71 1_455 172.2 0.954 2.588 3.54(3) yes N118 . H1181 . O73 1_455 158.7 0.954 2.406 3.31(3) yes N118 . H1181 . O74 1_455 146.7 0.954 2.279 3.12(3) yes N128 . H1281 . N61 . 173.6 0.951 2.585 3.53(3) yes N128 . H1281 . O63 . 144.5 0.951 2.416 3.24(3) yes N128 . H1281 . O64 . 157.4 0.951 2.267 3.17(3) yes N128 . H1282 . O93 . 126.6 0.960 2.429 3.10(3) yes _iucr_refine_instruction_details_constraints ; # # Punched on 10/10/10 at 16:47:38 # #LIST 12 BLOCK SCALE X'S, U'S RIDE C ( 1,X'S) H ( 11,X'S) H ( 13,X'S) H ( 12,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 5,X'S) H ( 51,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 21,X'S) H ( 212,X'S) H ( 211,X'S) H ( 213,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 25,X'S) H ( 251,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 30,X'S) H ( 301,X'S) RIDE C ( 41,X'S) H ( 413,X'S) H ( 411,X'S) H ( 412,X'S) RIDE C ( 44,X'S) H ( 441,X'S) RIDE C ( 45,X'S) H ( 451,X'S) RIDE C ( 46,X'S) H ( 461,X'S) RIDE C ( 50,X'S) H ( 501,X'S) RIDE O ( 101,X'S) H (1011,X'S) RIDE O ( 102,X'S) H (1021,X'S) RIDE C ( 114,X'S) H (1141,X'S) RIDE C ( 115,X'S) H (1151,X'S) RIDE C ( 116,X'S) H (1161,X'S) H (1163,X'S) H (1162,X'S) RIDE C ( 117,X'S) H (1172,X'S) H (1171,X'S) H (1173,X'S) RIDE C ( 124,X'S) H (1241,X'S) RIDE C ( 125,X'S) H (1251,X'S) RIDE C ( 126,X'S) H (1262,X'S) H (1261,X'S) H (1263,X'S) RIDE C ( 127,X'S) H (1272,X'S) H (1273,X'S) H (1271,X'S) RIDE O ( 131,X'S) H (1313,X'S) RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S) RIDE C ( 201,X'S) H (2011,X'S) H (2012,X'S) H (2013,X'S) RIDE C ( 204,X'S) H (2041,X'S) RIDE C ( 205,X'S) H (2051,X'S) RIDE C ( 206,X'S) H (2061,X'S) RIDE C ( 210,X'S) H (2101,X'S) RIDE C ( 221,X'S) H (2212,X'S) H (2213,X'S) H (2211,X'S) RIDE C ( 224,X'S) H (2241,X'S) RIDE C ( 225,X'S) H (2251,X'S) RIDE C ( 226,X'S) H (2261,X'S) RIDE C ( 230,X'S) H (2301,X'S) RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S) RIDE C ( 244,X'S) H (2441,X'S) RIDE C ( 245,X'S) H (2451,X'S) RIDE C ( 246,X'S) H (2461,X'S) RIDE C ( 250,X'S) H (2501,X'S) RIDE O ( 291,X'S) H (2911,X'S) RIDE O ( 301,X'S) H (3011,X'S) RIDE O ( 302,X'S) H (3021,X'S) RIDE C ( 314,X'S) H (3141,X'S) RIDE C ( 315,X'S) H (3151,X'S) RIDE C ( 316,X'S) H (3161,X'S) H (3163,X'S) H (3162,X'S) RIDE C ( 317,X'S) H (3172,X'S) H (3171,X'S) H (3173,X'S) RIDE C ( 324,X'S) H (3241,X'S) RIDE C ( 325,X'S) H (3251,X'S) RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S) RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S) RIDE O ( 331,X'S) H (3311,X'S) H (3312,X'S) EQUIV C(7,U'S) UNTIL O(9) FIX N(281,U'S) UNTIL O(284) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 10/10/10 at 16:47:38 # #LIST 16 NO DISTANCE 1.250000 , 0.020000 = N(281) TO O(282) DISTANCE 1.250000 , 0.020000 = N(281) TO O(283) DISTANCE 1.250000 , 0.020000 = N(281) TO O(284) PLANAR 0.010000 N(281) O(282) O(283) O(284) ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(283) ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(284) U(IJ)'S 0.0, 0.010000 = C(44) TO C(45) U(IJ)'S 0.0, 0.010000 = C(127) TO N(128) U(IJ)'S 0.0, 0.010000 = N(281) TO O(282) U(IJ)'S 0.0, 0.010000 = O(282) TO O(283) U(IJ)'S 0.0, 0.010000 = O(283) TO O(284) U(IJ)'S 0.0, 0.010000 = O(291) TO O(301) U(IJ)'S 0.0, 0.010000 = O(321) TO C(322) U(IJ)'S 0.0, 0.010000 = N(328) TO O(331) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; # Attachment 'web_deposit_cif_file_1_Pilet_1305298422. #publication_GN65_CuGd3_D.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 825780' #TrackingRef 'web_deposit_cif_file_1_Pilet_1305298422. #publication_GN65_CuGd3_D.cif' _audit_creation_date 10-10-15 _audit_creation_method CRYSTALS_ver_14.11 _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 11.3478(13) _cell_length_b 24.0164(16) _cell_length_c 20.6607(17) _cell_angle_alpha 90.0 _cell_angle_beta 102.060(9) _cell_angle_gamma 90.0 _cell_volume 5506.5(8) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z 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' 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' 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' _cell_formula_units_Z 2 # Given Formula = C69 H85 Cu2 Gd6 N11 O54 # Dc = 1.81 Fooo = 2916.00 Mu = 40.29 M = 3003.07 # Found Formula = C69 H93 Cu2 Gd6 N11 O54 # Dc = 1.82 FOOO = 2916.00 Mu = 40.29 M = 3011.14 _chemical_formula_sum 'C69 H93 Cu2 Gd6 N11 O54' _chemical_formula_moiety 'C69 H93 Cu2 Gd6 N11 O54' _chemical_compound_source ? _chemical_formula_weight 3011.14 _cell_measurement_reflns_used 10645 _cell_measurement_theta_min 3 _cell_measurement_theta_max 29 _cell_measurement_temperature 110 _exptl_crystal_description prismatic _exptl_crystal_colour blue _exptl_crystal_size_min 0.192 _exptl_crystal_size_mid 0.306 _exptl_crystal_size_max 0.396 _exptl_crystal_density_diffrn 1.815 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2916 _exptl_absorpt_coefficient_mu 4.029 # Sheldrick geometric approximatio 0.29 0.46 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.28 _exptl_absorpt_correction_T_max 0.46 _diffrn_measurement_device_type 'Oxford Diffraction XCALIBUR' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method \w/2\q # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Xcalibur, (Oxford Diffraction, 2002)' _computing_cell_refinement 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis RED, (Oxford Diffraction, 2002)' _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 110 _diffrn_reflns_number 29242 _reflns_number_total 21476 _diffrn_reflns_av_R_equivalents 0.035 # Number of reflections without Friedels Law is 21476 # Number of reflections with Friedels Law is 13436 # Theoretical number of reflections is about 14932 _diffrn_reflns_theta_min 3.442 _diffrn_reflns_theta_max 29.413 _diffrn_measured_fraction_theta_max 0.853 _diffrn_reflns_theta_full 26.178 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 20 _reflns_limit_h_min -14 _reflns_limit_h_max 14 _reflns_limit_k_min -33 _reflns_limit_k_max 25 _reflns_limit_l_min 0 _reflns_limit_l_max 28 _oxford_diffrn_Wilson_B_factor 2.96 _oxford_diffrn_Wilson_scale 0.49 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.58 _refine_diff_density_max 1.86 # 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>3.0\s(I) _refine_ls_number_reflns 15094 _refine_ls_number_restraints 162 _refine_ls_number_parameters 1202 _oxford_refine_ls_R_factor_ref 0.0639 _refine_ls_wR_factor_ref 0.0695 _refine_ls_goodness_of_fit_ref 1.0001 _refine_ls_shift/su_max 0.0018399 _refine_ls_shift/su_mean 0.0000300 # The values computed from all data _oxford_reflns_number_all 21436 _refine_ls_R_factor_all 0.0878 _refine_ls_wR_factor_all 0.0866 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 17016 _refine_ls_R_factor_gt 0.0697 _refine_ls_wR_factor_gt 0.0730 _refine_ls_abs_structure_Flack 0.97(2) _refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs' # 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 ad _refine_ls_structure_factor_coef F _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: 40.2 -33.3 29.9 ; # 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. De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Oxford Diffraction, (2002). CrysAlis RED. Oxford Diffraction, (2002). Xcalibur User Manual. 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 Gd1 Gd 0.01353(6) 0.35614(7) -0.09757(3) 0.0327 1.0000 Uani . . . . . . Gd2 Gd 0.11367(6) 0.41199(7) 0.06602(4) 0.0362 1.0000 Uani . U . . . . Gd3 Gd 0.09057(6) 0.26600(7) 0.04158(4) 0.0330 1.0000 Uani . . . . . . Gd11 Gd -0.07753(7) 0.55464(7) 0.44016(4) 0.0477 1.0000 Uani . . . . . . Gd12 Gd 0.01216(7) 0.61154(7) 0.60306(3) 0.0418 1.0000 Uani . . . . . . Gd13 Gd -0.06503(9) 0.70103(8) 0.46124(5) 0.0584 1.0000 Uani . U . . . . Cu1 Cu 0.56829(14) 0.35427(11) -0.00261(9) 0.0444 1.0000 Uani . . . . . . Cu11 Cu 0.4636(2) 0.57411(16) 0.50872(11) 0.0803 1.0000 Uani . . . . . . C1 C 0.1738(18) 0.1256(7) 0.0113(9) 0.0614 1.0000 Uani . . . . . . O2 O 0.0928(12) 0.1685(6) -0.0137(7) 0.0638 1.0000 Uani . . . . . . C3 C 0.0280(16) 0.1638(6) -0.0807(9) 0.0457 1.0000 Uani . . . . . . C4 C -0.0004(17) 0.1144(9) -0.1148(10) 0.0607 1.0000 Uani . . . . . . C5 C -0.058(3) 0.1177(13) -0.1824(10) 0.0922 1.0000 Uani . . . . . . C6 C -0.0805(18) 0.1679(13) -0.2128(10) 0.0842 1.0000 Uani . . . . . . C7 C -0.0502(12) 0.2207(7) -0.1785(7) 0.0367 1.0000 Uani . . . . . . C8 C 0.0005(12) 0.2162(7) -0.1123(7) 0.0367 1.0000 Uani . . . . . . O9 O 0.0281(8) 0.2614(4) -0.0762(4) 0.0314 1.0000 Uani . . . . . . C10 C -0.0706(16) 0.2644(11) -0.2187(13) 0.0720 1.0000 Uani . . . . . . O11 O -0.0470(12) 0.3121(8) -0.2024(6) 0.0720 1.0000 Uani . . . . . . C21 C 0.180(2) 0.4679(11) 0.2255(12) 0.0925 1.0000 Uani . U . . . . O22 O 0.1762(13) 0.4210(7) 0.1908(7) 0.0770 1.0000 Uani . U . . . . C23 C 0.2096(12) 0.3717(8) 0.2301(8) 0.0486 1.0000 Uani . . . . . . C24 C 0.2567(18) 0.3723(10) 0.2962(10) 0.0670 1.0000 Uani . U . . . . C25 C 0.2813(18) 0.3214(10) 0.3305(9) 0.0656 1.0000 Uani . U . . . . C26 C 0.2618(16) 0.2748(10) 0.2938(9) 0.0617 1.0000 Uani . . . . . . C27 C 0.2139(13) 0.2748(8) 0.2249(7) 0.0461 1.0000 Uani . . . . . . C28 C 0.1876(13) 0.3267(7) 0.1942(7) 0.0406 1.0000 Uani . . . . . . O29 O 0.1500(8) 0.3298(4) 0.1269(5) 0.0354 1.0000 Uani . . . . . . C30 C 0.1905(14) 0.2244(10) 0.1917(10) 0.0729 1.0000 Uani . . . . . . O31 O 0.1463(11) 0.2105(6) 0.1375(5) 0.0565 1.0000 Uani . . . . . . C41 C -0.197(2) 0.4484(13) -0.2083(12) 0.1041 1.0000 Uani . U . . . . O42 O -0.1013(15) 0.4426(8) -0.1562(7) 0.0937 1.0000 Uani . U . . . . C43 C -0.031(2) 0.4995(12) -0.1302(12) 0.0861 1.0000 Uani . U . . . . C44 C -0.054(2) 0.5540(11) -0.1587(12) 0.0921 1.0000 Uani . U . . . . C45 C 0.030(3) 0.5975(11) -0.1175(14) 0.0921 1.0000 Uani . U . . . . C46 C 0.096(3) 0.5902(10) -0.0652(15) 0.0882 1.0000 Uani . U . . . . C47 C 0.103(2) 0.5401(9) -0.0326(14) 0.0776 1.0000 Uani . U . . . . C48 C 0.0344(15) 0.4953(8) -0.0722(9) 0.0501 1.0000 Uani . . . . . . O49 O 0.0475(10) 0.4433(6) -0.0434(6) 0.0501 1.0000 Uani . . . . . . C50 C 0.174(2) 0.5355(11) 0.0263(13) 0.0758 1.0000 Uani . U . . . . O51 O 0.1887(13) 0.5041(7) 0.0635(8) 0.0714 1.0000 Uani . U . . . . N61 N 0.2112(12) 0.3751(7) -0.1697(7) 0.0516 1.0000 Uani . . . . . . O62 O 0.1289(11) 0.4104(6) -0.1699(6) 0.0603 1.0000 Uani . . . . . . O63 O 0.2127(10) 0.3323(5) -0.1372(6) 0.0524 1.0000 Uani . . . . . . O64 O 0.2953(12) 0.3841(6) -0.1992(7) 0.0693 1.0000 Uani . . . . . . N71 N -0.1098(11) 0.4542(7) 0.1065(8) 0.0546 1.0000 Uani . . . . . . O72 O -0.0409(10) 0.4813(5) 0.0801(7) 0.0580 1.0000 Uani . . . . . . O73 O -0.0830(10) 0.4070(5) 0.1199(6) 0.0497 1.0000 Uani . . . . . . O74 O -0.2055(10) 0.4760(6) 0.1195(7) 0.0620 1.0000 Uani . . . . . . N81 N -0.1521(13) 0.2402(6) 0.0698(7) 0.0486 1.0000 Uani . . . . . . O82 O -0.1151(10) 0.2230(6) 0.0208(6) 0.0593 1.0000 Uani . . . . . . O83 O -0.0720(12) 0.2661(7) 0.1096(7) 0.0696 1.0000 Uani . . . . . . O84 O -0.2512(12) 0.2318(8) 0.0809(9) 0.1007 1.0000 Uani . . . . . . N91 N 0.3691(13) 0.2437(6) 0.0167(10) 0.0624 1.0000 Uani . . . . . . O92 O 0.3072(10) 0.2452(6) 0.0652(7) 0.0681 1.0000 Uani . . . . . . O93 O 0.3199(12) 0.2433(5) -0.0410(6) 0.0639 1.0000 Uani . . . . . . O94 O 0.4854(12) 0.2457(9) 0.0379(7) 0.0989 1.0000 Uani . . . . . . O101 O 0.1717(7) 0.3445(4) -0.0049(5) 0.0289 1.0000 Uani . . . . . . O102 O -0.0290(6) 0.3458(4) 0.0107(4) 0.0261 1.0000 Uani . . . . . . O111 O 0.3307(9) 0.4134(6) 0.0945(6) 0.0551 1.0000 Uani . . . . . . C112 C 0.4171(12) 0.3931(7) 0.0765(8) 0.0428 1.0000 Uani . . . . . . O113 O 0.4124(8) 0.3722(6) 0.0184(5) 0.0545 1.0000 Uani . . . . . . C114 C 0.5456(14) 0.3962(8) 0.1229(9) 0.0576 1.0000 Uani . . . . . . C115 C 0.5324(13) 0.3766(9) 0.1935(9) 0.0537 1.0000 Uani . . . . . . C116 C 0.5055(18) 0.3198(10) 0.1968(9) 0.0692 1.0000 Uani . . . . . . C117 C 0.6464(18) 0.3955(15) 0.2427(11) 0.1027 1.0000 Uani . . . . . . N118 N 0.6297(11) 0.3660(7) 0.0925(7) 0.0501 1.0000 Uani . . . . . . O121 O 0.7210(7) 0.3410(5) -0.0275(5) 0.0465 1.0000 Uani . . . . . . C122 C 0.7157(13) 0.3339(7) -0.0893(7) 0.0441 1.0000 Uani . . . . . . O123 O 0.8038(9) 0.3380(7) -0.1159(6) 0.0663 1.0000 Uani . . . . . . C124 C 0.5951(17) 0.3215(14) -0.1318(12) 0.0989 1.0000 Uani . U . . . . C125 C 0.592(2) 0.2650(15) -0.1670(13) 0.1160 1.0000 Uani D U . . . . C126 C 0.642(3) 0.2161(16) -0.1229(16) 0.1283 1.0000 Uani . U . . . . C127 C 0.485(2) 0.2700(17) -0.2178(15) 0.1398 1.0000 Uani D U . . . . N128 N 0.5019(12) 0.3202(10) -0.0928(7) 0.0775 1.0000 Uani . . . . . . O131 O 0.5819(15) 0.4468(6) -0.0358(8) 0.0810 1.0000 Uani . . . . . . C132 C 0.683(2) 0.4742(11) -0.0534(12) 0.0899 1.0000 Uani . . . . . . C201 C -0.162(2) 0.7886(9) 0.3187(12) 0.0817 1.0000 Uani D . . . . . O202 O -0.1339(14) 0.7360(7) 0.3410(8) 0.0817 1.0000 Uani D U . . . . C203 C -0.174(2) 0.6956(11) 0.2878(10) 0.0742 1.0000 Uani . U . . . . C204 C -0.2242(19) 0.7067(11) 0.2194(9) 0.0712 1.0000 Uani . U . . . . C205 C -0.2520(19) 0.6633(10) 0.1802(8) 0.0685 1.0000 Uani . U . . . . C206 C -0.2261(19) 0.6095(13) 0.1988(9) 0.0805 1.0000 Uani . . . . . . C207 C -0.1800(14) 0.5984(9) 0.2666(9) 0.0548 1.0000 Uani . . . . . . C208 C -0.1525(11) 0.6427(9) 0.3095(8) 0.0537 1.0000 Uani . . . . . . O209 O -0.1060(11) 0.6350(8) 0.3754(6) 0.0759 1.0000 Uani . U . . . . C210 C -0.1584(19) 0.5367(13) 0.2806(9) 0.0858 1.0000 Uani . U . . . . O211 O -0.1218(13) 0.5175(9) 0.3296(6) 0.0900 1.0000 Uani . U . . . . C221 C 0.168(3) 0.6720(12) 0.7561(12) 0.1008 1.0000 Uani . U . . . . O222 O 0.1024(16) 0.6799(8) 0.6931(8) 0.0943 1.0000 Uani . U . . . . C223 C 0.072(2) 0.7426(11) 0.6849(11) 0.0789 1.0000 Uani . U . . . . C224 C 0.0870(17) 0.7807(12) 0.7297(11) 0.0761 1.0000 Uani . U . . . . C225 C 0.0548(19) 0.8331(13) 0.7129(12) 0.0816 1.0000 Uani . U . . . . C226 C 0.0068(17) 0.8473(7) 0.6493(14) 0.0710 1.0000 Uani . . . . . . C227 C -0.0090(14) 0.8033(10) 0.5977(9) 0.0575 1.0000 Uani . . . . . . C228 C 0.0219(12) 0.7518(7) 0.6201(8) 0.0385 1.0000 Uani . . . . . . O229 O 0.0017(12) 0.7067(6) 0.5766(7) 0.0604 1.0000 Uani . . . . . . C230 C -0.061(3) 0.8187(18) 0.5297(13) 0.1042 1.0000 Uani . . . . . . O231 O -0.0766(19) 0.7950(7) 0.4836(11) 0.0951 1.0000 Uani . . . . . . C241 C -0.225(2) 0.4214(13) 0.4317(13) 0.1098 1.0000 Uani . . . . . . O242 O -0.1498(13) 0.4587(7) 0.4709(7) 0.0730 1.0000 Uani . . . . . . C243 C -0.1148(14) 0.4365(8) 0.5340(9) 0.0491 1.0000 Uani . . . . . . C244 C -0.144(2) 0.3846(10) 0.5557(11) 0.0735 1.0000 Uani . . . . . . C245 C -0.098(3) 0.3720(8) 0.6292(11) 0.0821 1.0000 Uani . . . . . . C246 C -0.036(2) 0.4071(10) 0.6663(11) 0.0744 1.0000 Uani . . . . . . C247 C -0.012(2) 0.4627(8) 0.6433(8) 0.0646 1.0000 Uani . . . . . . C248 C -0.0386(19) 0.4757(8) 0.5751(11) 0.0640 1.0000 Uani . . . . . . O249 O -0.0177(12) 0.5254(5) 0.5515(6) 0.0512 1.0000 Uani . . . . . . C250 C 0.057(2) 0.4958(10) 0.6982(13) 0.0833 1.0000 Uani . . . . . . O251 O 0.0654(13) 0.5443(7) 0.6897(7) 0.0785 1.0000 Uani . . . . . . N261 N 0.1479(17) 0.5090(10) 0.4054(10) 0.0844 1.0000 Uani . U . . . . O262 O 0.1161(14) 0.5601(9) 0.3899(8) 0.0857 1.0000 Uani . U . . . . O263 O 0.0816(15) 0.4817(7) 0.4393(9) 0.0847 1.0000 Uani . . . . . . O264 O 0.2455(15) 0.4882(9) 0.4009(11) 0.1144 1.0000 Uani . . . . . . N271 N -0.2037(12) 0.6035(7) 0.6677(7) 0.0524 1.0000 Uani . . . . . . O272 O -0.1310(14) 0.6440(6) 0.6737(7) 0.0716 1.0000 Uani . . . . . . O273 O -0.1881(13) 0.5649(6) 0.6293(6) 0.0658 1.0000 Uani . . . . . . O274 O -0.2841(12) 0.6017(9) 0.6987(8) 0.0912 1.0000 Uani . . . . . . N281 N 0.1756(11) 0.7197(4) 0.4261(6) 0.1020 1.0000 Uani D . . . . . O282 O 0.1456(15) 0.7412(5) 0.4754(8) 0.1020 1.0000 Uani D U . . . . O283 O 0.1012(15) 0.6948(5) 0.3854(7) 0.1020 1.0000 Uani D . . . . . O284 O 0.2849(14) 0.7241(5) 0.4179(8) 0.1020 1.0000 Uani D U . . . . O291 O -0.2875(18) 0.7198(9) 0.4473(12) 0.1151 1.0000 Uani . U . . . . O301 O 0.0583(8) 0.6207(5) 0.4973(5) 0.0380 1.0000 Uani . . . . . . O302 O -0.1463(9) 0.6245(5) 0.5081(5) 0.0423 1.0000 Uani . . . . . . O311 O 0.2267(11) 0.5969(7) 0.6219(6) 0.0698 1.0000 Uani . . . . . . C312 C 0.3104(14) 0.5830(8) 0.5946(9) 0.0579 1.0000 Uani . . . . . . O313 O 0.3095(11) 0.5873(7) 0.5343(6) 0.0741 1.0000 Uani . . . . . . C314 C 0.4212(16) 0.5562(10) 0.6387(8) 0.0653 1.0000 Uani . . . . . . C315 C 0.3837(19) 0.5088(11) 0.6810(10) 0.0792 1.0000 Uani . . . . . . C316 C 0.497(3) 0.4860(14) 0.7271(11) 0.1044 1.0000 Uani . . . . . . C317 C 0.326(3) 0.4618(11) 0.6440(14) 0.0990 1.0000 Uani . . . . . . N318 N 0.5062(14) 0.5392(7) 0.5940(7) 0.0667 1.0000 Uani . . . . . . O321 O 0.6096(13) 0.5475(10) 0.4781(8) 0.1019 1.0000 Uani . U . . . . C322 C 0.6212(17) 0.5640(15) 0.4245(11) 0.0919 1.0000 Uani . U . . . . O323 O 0.7111(10) 0.5569(8) 0.4011(7) 0.0774 1.0000 Uani . . . . . . C324 C 0.5165(17) 0.5958(10) 0.3834(9) 0.0667 1.0000 Uani . . . . . . C325 C 0.485(2) 0.5723(14) 0.3116(9) 0.0877 1.0000 Uani . . . . . . C326 C 0.475(3) 0.5146(16) 0.3035(15) 0.1298 1.0000 Uani . . . . . . C327 C 0.381(3) 0.5990(18) 0.2697(13) 0.1364 1.0000 Uani . . . . . . N328 N 0.4087(19) 0.5935(9) 0.4154(11) 0.0902 1.0000 Uani . . . . . . O331 O 0.5576(16) 0.6772(7) 0.5681(8) 0.0902 1.0000 Uani . . . . . . H11 H 0.2156 0.1335 0.0568 0.0640 1.0000 Uiso R . . . . . H13 H 0.2330 0.1211 -0.0163 0.0642 1.0000 Uiso R . . . . . H12 H 0.1278 0.0916 0.0107 0.0639 1.0000 Uiso R . . . . . H41 H 0.0202 0.0795 -0.0936 0.0599 1.0000 Uiso R . . . . . H51 H -0.0804 0.0850 -0.2073 0.0660 1.0000 Uiso R . . . . . H61 H -0.1215 0.1682 -0.2579 0.0631 1.0000 Uiso R . . . . . H101 H -0.1107 0.2594 -0.2641 0.0563 1.0000 Uiso R . . . . . H241 H 0.2750 0.4049 0.3208 0.0601 1.0000 Uiso R . . . . . H251 H 0.3123 0.3188 0.3764 0.0531 1.0000 Uiso R . . . . . H261 H 0.2782 0.2406 0.3149 0.0561 1.0000 Uiso R . . . . . H301 H 0.2062 0.1923 0.2194 0.0472 1.0000 Uiso R . . . . . H413 H -0.2389 0.4120 -0.2177 0.1190 1.0000 Uiso R . . . . . H411 H -0.1745 0.4604 -0.2493 0.1190 1.0000 Uiso R . . . . . H412 H -0.2538 0.4746 -0.1969 0.1190 1.0000 Uiso R . . . . . H451 H 0.0211 0.6328 -0.1381 0.1040 1.0000 Uiso R . . . . . H461 H 0.1509 0.6198 -0.0447 0.0980 1.0000 Uiso R . . . . . H1141 H 0.5721 0.4358 0.1280 0.0420 1.0000 Uiso R . . . . . H1151 H 0.4617 0.3955 0.2047 0.0530 1.0000 Uiso R . . . . . H1161 H 0.4789 0.3104 0.2375 0.0860 1.0000 Uiso R . . . . . H1163 H 0.5795 0.2981 0.1961 0.0860 1.0000 Uiso R . . . . . H1162 H 0.4434 0.3092 0.1586 0.0860 1.0000 Uiso R . . . . . H1172 H 0.6320 0.3879 0.2871 0.0950 1.0000 Uiso R . . . . . H1171 H 0.6624 0.4348 0.2391 0.0950 1.0000 Uiso R . . . . . H1173 H 0.7161 0.3742 0.2369 0.0951 1.0000 Uiso R . . . . . H1241 H 0.5728 0.3538 -0.1628 0.0620 1.0000 Uiso R . . . . . H1251 H 0.6609 0.2690 -0.1896 0.1101 1.0000 Uiso R . . . . . H1272 H 0.4886 0.2403 -0.2496 0.1180 1.0000 Uiso R . . . . . H1273 H 0.4710 0.3055 -0.2432 0.1179 1.0000 Uiso R . . . . . H1271 H 0.4168 0.2643 -0.1973 0.1180 1.0000 Uiso R . . . . . H2011 H -0.1252 0.8134 0.3547 0.1080 1.0000 Uiso R . . . . . H2012 H -0.2507 0.7920 0.3124 0.1080 1.0000 Uiso R . . . . . H2013 H -0.1385 0.7996 0.2781 0.1080 1.0000 Uiso R . . . . . H2041 H -0.2390 0.7439 0.2037 0.0621 1.0000 Uiso R . . . . . H2051 H -0.2950 0.6699 0.1363 0.0671 1.0000 Uiso R . . . . . H2061 H -0.2403 0.5797 0.1681 0.0610 1.0000 Uiso R . . . . . H2101 H -0.1761 0.5120 0.2436 0.0622 1.0000 Uiso R . . . . . H2212 H 0.2040 0.6348 0.7545 0.1000 1.0000 Uiso R . . . . . H2213 H 0.1228 0.6722 0.7911 0.1000 1.0000 Uiso R . . . . . H2211 H 0.2314 0.6991 0.7654 0.1000 1.0000 Uiso R . . . . . H2241 H 0.1195 0.7724 0.7752 0.0551 1.0000 Uiso R . . . . . H2251 H 0.0608 0.8604 0.7471 0.0751 1.0000 Uiso R . . . . . H2261 H -0.0167 0.8845 0.6369 0.0581 1.0000 Uiso R . . . . . H2301 H -0.0941 0.8559 0.5238 0.0711 1.0000 Uiso R . . . . . H2411 H -0.2405 0.4374 0.3879 0.0951 1.0000 Uiso R . . . . . H2413 H -0.2987 0.4193 0.4479 0.0950 1.0000 Uiso R . . . . . H2412 H -0.1926 0.3837 0.4297 0.0950 1.0000 Uiso R . . . . . H2441 H -0.1846 0.3578 0.5253 0.0641 1.0000 Uiso R . . . . . H2451 H -0.1249 0.3382 0.6454 0.0640 1.0000 Uiso R . . . . . H2461 H -0.0079 0.3971 0.7119 0.0629 1.0000 Uiso R . . . . . H2501 H 0.0867 0.4805 0.7406 0.0510 1.0000 Uiso R . . . . . H3141 H 0.4634 0.5860 0.6686 0.0480 1.0000 Uiso R . . . . . H3151 H 0.3298 0.5254 0.7089 0.0630 1.0000 Uiso R . . . . . H3161 H 0.4775 0.4707 0.7674 0.1040 1.0000 Uiso R . . . . . H3163 H 0.5548 0.5177 0.7409 0.1040 1.0000 Uiso R . . . . . H3162 H 0.5371 0.4586 0.7053 0.1040 1.0000 Uiso R . . . . . H3172 H 0.3070 0.4317 0.6718 0.0851 1.0000 Uiso R . . . . . H3171 H 0.2513 0.4758 0.6166 0.0850 1.0000 Uiso R . . . . . H3173 H 0.3749 0.4463 0.6146 0.0851 1.0000 Uiso R . . . . . H3241 H 0.5456 0.6351 0.3801 0.0540 1.0000 Uiso R . . . . . H3251 H 0.5539 0.5795 0.2897 0.0740 1.0000 Uiso R . . . . . H3262 H 0.4432 0.5016 0.2581 0.0921 1.0000 Uiso R . . . . . H3261 H 0.5519 0.4964 0.3209 0.0920 1.0000 Uiso R . . . . . H3263 H 0.4179 0.5052 0.3309 0.0921 1.0000 Uiso R . . . . . H3272 H 0.3757 0.5925 0.2224 0.1061 1.0000 Uiso R . . . . . H3273 H 0.3868 0.6385 0.2781 0.1060 1.0000 Uiso R . . . . . H3271 H 0.3056 0.5854 0.2806 0.1060 1.0000 Uiso R . . . . . H501 H 0.2214 0.5694 0.0406 0.0768 1.0000 Uiso R . . . . . H1321 H 0.6568 0.5109 -0.0684 0.0691 1.0000 Uiso R . . . . . H1322 H 0.7429 0.4770 -0.0127 0.0691 1.0000 Uiso R . . . . . H1323 H 0.7185 0.4564 -0.0865 0.0691 1.0000 Uiso R . . . . . H1313 H 0.5018 0.4589 -0.0572 0.0846 1.0000 Uiso R . . . . . H1021 H -0.1110 0.3475 0.0164 0.0269 1.0000 Uiso R . . . . . H1011 H 0.2536 0.3435 -0.0110 0.0267 1.0000 Uiso R . . . . . H3011 H 0.1409 0.6210 0.4926 0.0374 1.0000 Uiso R . . . . . H3021 H -0.2289 0.6240 0.5130 0.0322 1.0000 Uiso R . . . . . H3311 H 0.6188 0.7012 0.5938 0.1221 1.0000 Uiso R . . . . . H3312 H 0.4895 0.7021 0.5479 0.1221 1.0000 Uiso R . . . . . H2911 H -0.3045 0.7231 0.4922 0.0922 1.0000 Uiso R . . . . . H441 H -0.1117 0.5580 -0.1999 0.0976 1.0000 Uiso R . . . . . H1261 H 0.6363 0.1829 -0.1483 0.1549 1.0000 Uiso R . . . . . H1262 H 0.7237 0.2233 -0.1032 0.1549 1.0000 Uiso R . . . . . H1263 H 0.5968 0.2120 -0.0893 0.1549 1.0000 Uiso R . . . . . H211 H 0.1572 0.4984 0.1963 0.1127 1.0000 Uiso R . . . . . H212 H 0.2582 0.4741 0.2514 0.1127 1.0000 Uiso R . . . . . H213 H 0.1242 0.4643 0.2538 0.1127 1.0000 Uiso R . . . . . H1281 H 0.4328 0.3402 -0.1149 0.0939 1.0000 Uiso . . . . . . H1282 H 0.4784 0.2822 -0.0876 0.0939 1.0000 Uiso . . . . . . H1181 H 0.7039 0.3859 0.0990 0.0625 1.0000 Uiso . . . . . . H1182 H 0.6450 0.3304 0.1139 0.0625 1.0000 Uiso . . . . . . H3181 H 0.5869 0.5490 0.6143 0.0819 1.0000 Uiso . . . . . . H3182 H 0.5032 0.4993 0.5882 0.0819 1.0000 Uiso . . . . . . H3281 H 0.3681 0.6288 0.4111 0.1084 1.0000 Uiso . . . . . . H3282 H 0.3522 0.5661 0.3934 0.1084 1.0000 Uiso . . . . . . 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 Gd1 0.0294(3) 0.0394(5) 0.0319(4) 0.0104(3) 0.0129(3) 0.0078(3) Gd2 0.0321(3) 0.0359(4) 0.0450(4) -0.0068(3) 0.0177(3) -0.0001(3) Gd3 0.0331(3) 0.0314(4) 0.0364(4) 0.0092(3) 0.0115(3) 0.0055(3) Gd11 0.0439(4) 0.0674(6) 0.0350(4) -0.0142(4) 0.0153(3) -0.0148(4) Gd12 0.0522(4) 0.0472(5) 0.0278(4) -0.0013(4) 0.0122(3) -0.0064(3) Gd13 0.0607(5) 0.0571(6) 0.0551(5) 0.0182(5) 0.0070(4) -0.0042(4) Cu1 0.0254(7) 0.0626(13) 0.0472(9) -0.0081(10) 0.0124(7) -0.0027(8) Cu11 0.0412(11) 0.150(3) 0.0479(12) 0.0135(15) 0.0054(9) 0.0031(13) C1 0.085(13) 0.043(10) 0.065(11) 0.018(9) 0.034(10) 0.022(9) O2 0.064(8) 0.072(9) 0.062(8) 0.017(7) 0.030(6) 0.012(7) C3 0.068(10) 0.007(6) 0.057(10) -0.001(6) 0.002(8) 0.007(6) C4 0.071(11) 0.046(11) 0.069(11) -0.001(10) 0.024(9) -0.001(9) C5 0.14(2) 0.095(19) 0.036(10) -0.020(12) 0.015(12) -0.026(17) C6 0.050(11) 0.16(3) 0.036(9) 0.002(13) -0.008(8) -0.006(13) C7 0.0360(16) 0.0360(16) 0.0360(16) -0.0060(16) 0.0027(16) -0.0060(16) C8 0.0360(16) 0.0360(16) 0.0360(16) -0.0060(16) 0.0027(16) -0.0060(16) O9 0.042(5) 0.019(5) 0.033(5) -0.007(4) 0.007(4) -0.002(4) C10 0.041(9) 0.080(16) 0.093(15) -0.004(14) 0.010(9) -0.007(10) O11 0.061(8) 0.116(13) 0.044(7) -0.022(8) 0.021(6) -0.011(8) C21 0.108(11) 0.086(11) 0.078(10) -0.024(9) 0.007(9) 0.009(10) O22 0.081(8) 0.083(10) 0.072(8) -0.031(7) 0.026(7) -0.001(7) C23 0.024(6) 0.080(14) 0.047(9) 0.010(9) 0.018(6) -0.001(7) C24 0.064(9) 0.083(12) 0.052(9) -0.022(8) 0.007(7) -0.005(8) C25 0.068(9) 0.079(12) 0.045(8) -0.015(8) 0.001(7) -0.001(9) C26 0.052(9) 0.073(15) 0.058(10) 0.007(10) 0.005(8) -0.002(9) C27 0.0416(15) 0.0624(15) 0.0288(15) 0.0077(15) -0.0055(15) -0.0106(15) C28 0.0416(15) 0.0477(15) 0.0280(15) -0.0243(15) -0.0036(15) -0.0136(15) O29 0.038(5) 0.045(6) 0.026(5) 0.005(4) 0.011(4) 0.003(4) C30 0.033(8) 0.101(17) 0.069(12) -0.055(12) -0.025(8) 0.002(9) O31 0.071(7) 0.062(8) 0.037(6) 0.022(6) 0.012(5) 0.012(6) C41 0.111(11) 0.135(12) 0.073(9) 0.036(9) 0.033(8) 0.060(10) O42 0.100(9) 0.129(10) 0.062(7) 0.035(7) 0.040(6) 0.063(8) C43 0.095(9) 0.106(10) 0.070(8) 0.035(8) 0.046(7) 0.065(8) C44 0.108(9) 0.099(9) 0.082(9) 0.032(8) 0.048(8) 0.050(8) C45 0.112(10) 0.074(9) 0.102(10) 0.020(8) 0.050(8) 0.037(8) C46 0.108(10) 0.056(8) 0.113(11) 0.015(8) 0.052(9) 0.018(8) C47 0.093(11) 0.047(9) 0.109(12) 0.013(9) 0.060(10) 0.006(8) C48 0.051(2) 0.051(2) 0.051(2) 0.004(2) 0.013(2) 0.004(2) O49 0.051(2) 0.051(2) 0.051(2) 0.004(2) 0.013(2) 0.004(2) C50 0.081(9) 0.076(10) 0.081(10) -0.010(8) 0.043(8) 0.008(8) O51 0.072(6) 0.064(7) 0.086(7) -0.008(6) 0.035(6) 0.005(6) N61 0.050(8) 0.077(12) 0.033(7) 0.009(7) 0.021(6) 0.004(7) O62 0.066(7) 0.076(9) 0.048(6) 0.035(6) 0.033(5) 0.020(7) O63 0.052(6) 0.065(8) 0.047(6) 0.015(6) 0.026(5) 0.011(5) O64 0.065(8) 0.094(11) 0.065(8) 0.025(7) 0.051(7) 0.002(7) N71 0.029(6) 0.069(11) 0.070(9) -0.052(9) 0.021(6) -0.007(6) O72 0.044(6) 0.052(8) 0.090(9) -0.015(7) 0.043(6) -0.015(5) O73 0.058(6) 0.028(6) 0.073(8) -0.002(6) 0.038(6) 0.006(5) O74 0.044(6) 0.066(9) 0.081(9) -0.021(7) 0.025(6) 0.007(6) N81 0.053(8) 0.042(8) 0.055(8) 0.027(7) 0.022(7) -0.001(6) O82 0.043(6) 0.079(9) 0.057(7) 0.024(6) 0.014(5) 0.001(6) O83 0.064(8) 0.086(10) 0.069(8) 0.007(8) 0.036(7) -0.003(8) O84 0.043(7) 0.152(16) 0.127(13) 0.012(12) 0.062(8) -0.008(8) N91 0.049(8) 0.042(8) 0.104(13) 0.008(8) 0.034(9) 0.026(6) O92 0.044(6) 0.068(9) 0.089(9) 0.049(7) 0.006(6) 0.015(6) O93 0.070(8) 0.058(8) 0.054(7) -0.003(6) -0.009(6) 0.012(6) O94 0.048(7) 0.177(18) 0.069(9) 0.000(10) 0.008(6) 0.048(9) O101 0.022(4) 0.030(6) 0.035(5) 0.002(4) 0.007(3) -0.002(3) O102 0.018(4) 0.031(5) 0.033(5) -0.002(4) 0.014(3) -0.003(3) O111 0.031(5) 0.063(8) 0.074(8) -0.024(7) 0.017(5) -0.004(5) C112 0.023(6) 0.054(10) 0.055(9) -0.011(8) 0.018(6) -0.012(6) O113 0.020(4) 0.097(10) 0.049(6) -0.029(6) 0.012(4) -0.007(5) C114 0.042(8) 0.065(12) 0.069(11) -0.024(9) 0.021(8) -0.014(8) C115 0.021(7) 0.087(14) 0.049(9) -0.010(9) 0.000(6) -0.006(7) C116 0.060(11) 0.102(17) 0.052(10) 0.007(11) 0.025(8) -0.021(11) C117 0.053(11) 0.20(3) 0.055(12) -0.045(16) 0.013(9) -0.032(15) N118 0.042(7) 0.072(10) 0.041(6) -0.005(7) 0.020(5) -0.007(6) O121 0.019(4) 0.075(8) 0.051(6) 0.004(5) 0.018(4) -0.004(4) C122 0.038(7) 0.058(10) 0.037(8) 0.008(7) 0.011(6) 0.008(7) O123 0.037(6) 0.127(13) 0.041(6) 0.011(7) 0.021(5) 0.011(6) C124 0.044(8) 0.163(18) 0.094(12) -0.074(12) 0.024(8) -0.016(10) C125 0.071(9) 0.174(17) 0.104(12) -0.079(12) 0.021(8) -0.022(10) C126 0.090(11) 0.181(18) 0.117(13) -0.079(12) 0.029(9) -0.027(11) C127 0.101(13) 0.191(19) 0.130(14) -0.072(14) 0.029(11) -0.032(13) N128 0.029(6) 0.151(18) 0.056(8) -0.011(10) 0.015(6) -0.012(8) O131 0.094(10) 0.060(9) 0.096(10) 0.032(8) 0.037(8) 0.006(8) C132 0.103(18) 0.094(18) 0.078(14) 0.016(13) 0.032(13) 0.027(15) C201 0.083(2) 0.083(2) 0.083(2) 0.013(2) 0.028(2) 0.013(2) O202 0.083(2) 0.083(2) 0.083(2) 0.013(2) 0.028(2) 0.013(2) C203 0.089(8) 0.085(9) 0.055(7) 0.005(7) 0.030(7) 0.005(8) C204 0.079(10) 0.085(13) 0.043(8) 0.027(8) -0.002(7) -0.020(9) C205 0.083(10) 0.094(13) 0.023(7) 0.020(7) -0.002(7) -0.016(9) C206 0.076(12) 0.14(2) 0.030(8) 0.007(12) 0.020(8) 0.016(14) C207 0.044(8) 0.087(15) 0.043(9) 0.006(9) 0.029(7) 0.004(8) C208 0.012(6) 0.113(16) 0.035(7) 0.016(9) 0.003(5) -0.003(7) O209 0.060(6) 0.147(12) 0.027(5) 0.022(6) 0.023(5) -0.009(7) C210 0.065(7) 0.159(12) 0.037(6) 0.002(7) 0.018(6) -0.010(8) O211 0.075(7) 0.164(12) 0.030(5) -0.033(7) 0.009(5) -0.014(8) C221 0.125(12) 0.097(11) 0.073(9) -0.014(9) 0.001(9) -0.050(10) O222 0.104(9) 0.096(9) 0.078(7) -0.008(8) 0.007(7) -0.048(8) C223 0.087(10) 0.087(11) 0.068(9) 0.004(9) 0.028(8) -0.053(9) C224 0.044(8) 0.121(16) 0.065(10) -0.036(12) 0.014(7) -0.018(10) C225 0.057(9) 0.123(17) 0.065(10) -0.050(12) 0.013(8) -0.016(10) C226 0.070(11) 0.022(9) 0.14(2) -0.020(11) 0.060(13) -0.001(8) C227 0.043(8) 0.086(16) 0.045(9) -0.029(10) 0.013(7) -0.026(9) C228 0.032(7) 0.038(9) 0.053(8) -0.007(7) 0.026(6) -0.022(6) O229 0.070(8) 0.050(8) 0.064(8) 0.003(7) 0.021(6) -0.009(6) C230 0.093(18) 0.16(3) 0.066(15) -0.010(19) 0.035(13) -0.020(18) O231 0.137(16) 0.054(10) 0.104(13) 0.022(10) 0.046(12) 0.005(10) C241 0.12(2) 0.13(2) 0.090(16) -0.080(17) 0.045(15) -0.041(18) O242 0.086(9) 0.077(10) 0.056(8) -0.021(7) 0.017(7) -0.017(8) C243 0.045(8) 0.052(11) 0.056(10) -0.006(8) 0.025(7) -0.006(7) C244 0.077(14) 0.074(15) 0.068(13) -0.012(11) 0.012(11) -0.003(11) C245 0.16(2) 0.031(10) 0.074(13) -0.001(9) 0.058(15) -0.008(12) C246 0.089(14) 0.076(15) 0.061(11) -0.001(11) 0.021(10) 0.009(12) C247 0.110(16) 0.041(10) 0.041(9) 0.005(8) 0.011(9) 0.008(10) C248 0.096(13) 0.043(10) 0.080(12) -0.024(9) 0.079(12) -0.026(9) O249 0.079(8) 0.025(5) 0.055(6) 0.000(5) 0.027(6) -0.009(5) C250 0.111(19) 0.049(13) 0.094(16) -0.004(12) 0.030(14) -0.008(12) O251 0.080(9) 0.080(11) 0.076(9) 0.035(8) 0.018(7) 0.004(8) N261 0.072(9) 0.111(12) 0.088(9) -0.059(11) 0.056(8) -0.042(9) O262 0.080(8) 0.109(12) 0.081(9) -0.049(10) 0.048(7) -0.036(9) O263 0.093(11) 0.075(11) 0.107(12) -0.021(9) 0.068(10) -0.012(8) O264 0.078(11) 0.137(17) 0.148(17) -0.068(14) 0.067(11) -0.006(10) N271 0.047(7) 0.069(11) 0.037(7) -0.019(7) -0.002(6) -0.005(7) O272 0.086(10) 0.065(9) 0.074(9) -0.016(7) 0.040(8) -0.008(7) O273 0.096(9) 0.061(8) 0.050(6) -0.010(6) 0.037(6) -0.009(7) O274 0.049(7) 0.160(18) 0.070(9) -0.034(10) 0.023(6) -0.022(9) N281 0.102(2) 0.102(2) 0.102(2) 0.002(2) 0.023(2) 0.002(2) O282 0.102(2) 0.102(2) 0.102(2) 0.002(2) 0.023(2) 0.002(2) O283 0.102(2) 0.102(2) 0.102(2) 0.002(2) 0.023(2) 0.002(2) O284 0.102(2) 0.102(2) 0.102(2) 0.002(2) 0.023(2) 0.002(2) O291 0.108(8) 0.111(9) 0.123(8) 0.012(8) 0.015(8) 0.008(8) O301 0.032(5) 0.050(7) 0.034(5) 0.008(5) 0.013(4) -0.010(4) O302 0.046(5) 0.041(7) 0.043(6) -0.014(5) 0.017(4) -0.012(5) O311 0.051(7) 0.116(13) 0.041(6) 0.009(7) 0.004(5) -0.011(7) C312 0.033(8) 0.076(13) 0.057(10) 0.002(9) -0.008(7) -0.016(8) O313 0.054(7) 0.131(14) 0.038(6) 0.012(7) 0.010(5) -0.006(7) C314 0.054(10) 0.098(16) 0.042(8) 0.018(10) 0.005(7) -0.001(10) C315 0.065(12) 0.11(2) 0.057(11) 0.023(12) 0.002(9) 0.004(12) C316 0.12(2) 0.15(3) 0.052(11) 0.042(14) 0.033(12) 0.027(18) C317 0.105(19) 0.087(18) 0.13(2) 0.018(17) 0.072(17) -0.011(15) N318 0.062(9) 0.079(12) 0.055(8) 0.021(8) 0.003(7) 0.004(8) O321 0.053(7) 0.176(16) 0.079(8) 0.011(10) 0.019(6) 0.026(8) C322 0.044(8) 0.167(17) 0.066(9) 0.006(11) 0.014(7) 0.023(10) O323 0.037(6) 0.127(14) 0.066(8) -0.037(9) 0.008(5) -0.013(7) C324 0.058(10) 0.095(17) 0.050(10) -0.001(10) 0.019(8) -0.003(10) C325 0.084(15) 0.14(3) 0.034(9) -0.005(12) 0.007(9) -0.002(15) C326 0.085(19) 0.19(4) 0.10(2) -0.08(2) -0.015(15) 0.00(2) C327 0.13(3) 0.21(4) 0.056(14) 0.00(2) -0.009(15) 0.00(3) N328 0.093(4) 0.093(4) 0.093(4) 0.023(4) 0.037(4) 0.023(4) O331 0.093(4) 0.093(4) 0.093(4) 0.023(4) 0.037(4) 0.023(4) _refine_ls_extinction_method None _oxford_refine_ls_scale 1.492(2) 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 Gd1 . O123 1_455 2.373(11) yes Gd1 . O9 . 2.315(10) yes Gd1 . O11 . 2.379(13) yes Gd1 . O42 . 2.612(15) yes Gd1 . O49 . 2.366(13) yes Gd1 . O62 . 2.541(10) yes Gd1 . O63 . 2.623(10) yes Gd1 . O101 . 2.354(9) yes Gd1 . O102 . 2.397(8) yes Gd2 . O22 . 2.537(15) yes Gd2 . O29 . 2.329(10) yes Gd2 . O49 . 2.353(12) yes Gd2 . C50 . 3.19(3) yes Gd2 . O51 . 2.375(16) yes Gd2 . O72 . 2.479(12) yes Gd2 . O73 . 2.697(10) yes Gd2 . O101 . 2.367(9) yes Gd2 . O102 . 2.384(8) yes Gd2 . O111 . 2.413(10) yes Gd3 . O2 . 2.607(16) yes Gd3 . O9 . 2.391(9) yes Gd3 . O29 . 2.327(10) yes Gd3 . O31 . 2.364(10) yes Gd3 . O82 . 2.508(12) yes Gd3 . O83 . 2.542(12) yes Gd3 . O92 . 2.457(11) yes Gd3 . O101 . 2.386(9) yes Gd3 . O102 . 2.358(9) yes Gd11 . O323 1_455 2.369(11) yes Gd11 . O209 . 2.332(16) yes Gd11 . O211 . 2.406(12) yes Gd11 . O242 . 2.568(16) yes Gd11 . O249 . 2.365(13) yes Gd11 . O262 . 2.622(13) yes Gd11 . O263 . 2.519(16) yes Gd11 . O301 . 2.352(10) yes Gd11 . O302 . 2.418(10) yes Gd12 . O222 . 2.533(16) yes Gd12 . O229 . 2.345(14) yes Gd12 . O249 . 2.317(12) yes Gd12 . O251 . 2.393(13) yes Gd12 . O272 . 2.523(13) yes Gd12 . O273 . 2.689(13) yes Gd12 . O301 . 2.362(9) yes Gd12 . O302 . 2.392(11) yes Gd12 . O311 . 2.412(13) yes Gd13 . O202 . 2.584(16) yes Gd13 . O209 . 2.352(16) yes Gd13 . O229 . 2.350(14) yes Gd13 . O231 . 2.313(18) yes Gd13 . O282 . 2.539(17) yes Gd13 . O283 . 2.696(17) yes Gd13 . O291 . 2.52(2) yes Gd13 . O301 . 2.408(11) yes Gd13 . O302 . 2.352(11) yes Cu1 . O113 . 1.956(9) yes Cu1 . N118 . 1.963(14) yes Cu1 . O121 . 1.935(8) yes Cu1 . N128 . 2.031(16) yes Cu1 . O131 . 2.338(14) yes Cu11 . O313 . 1.957(13) yes Cu11 . N318 . 1.920(14) yes Cu11 . O321 . 1.999(15) yes Cu11 . N328 . 1.96(2) yes Cu11 . O331 . 2.87(2) yes C1 . O2 . 1.41(2) yes C1 . H11 . 0.980 no C1 . H13 . 0.974 no C1 . H12 . 0.968 no O2 . C3 . 1.43(2) yes C3 . C4 . 1.38(3) yes C3 . C8 . 1.42(2) yes C4 . C5 . 1.42(3) yes C4 . H41 . 0.953 no C5 . C6 . 1.36(4) yes C5 . H51 . 0.944 no C6 . C7 . 1.46(3) yes C6 . H61 . 0.952 no C7 . C8 . 1.37(2) yes C7 . C10 . 1.33(3) yes C8 . O9 . 1.317(18) yes C10 . O11 . 1.21(3) yes C10 . H101 . 0.962 no C21 . O22 . 1.33(3) yes C21 . H211 . 0.950 no C21 . H212 . 0.950 no C21 . H213 . 0.950 no O22 . C23 . 1.44(2) yes C23 . C24 . 1.36(3) yes C23 . C28 . 1.31(2) yes C24 . C25 . 1.41(3) yes C24 . H241 . 0.933 no C25 . C26 . 1.34(3) yes C25 . H251 . 0.944 no C26 . C27 . 1.41(2) yes C26 . H261 . 0.932 no C27 . C28 . 1.40(2) yes C27 . C30 . 1.39(3) yes C28 . O29 . 1.369(16) yes C30 . O31 . 1.176(19) yes C30 . H301 . 0.953 no C41 . O42 . 1.37(3) yes C41 . H413 . 0.995 no C41 . H411 . 0.977 no C41 . H412 . 0.963 no O42 . C43 . 1.61(4) yes C43 . C44 . 1.44(3) yes C43 . C48 . 1.28(3) yes C44 . C45 . 1.55(4) yes C44 . H441 . 0.965 no C45 . C46 . 1.19(4) yes C45 . H451 . 0.944 no C46 . C47 . 1.37(3) yes C46 . H461 . 0.979 no C47 . C48 . 1.47(3) yes C47 . C50 . 1.32(4) yes C48 . O49 . 1.38(2) yes C50 . O51 . 1.06(3) yes C50 . H501 . 0.988 no N61 . O62 . 1.260(18) yes N61 . O63 . 1.227(18) yes N61 . O64 . 1.255(17) yes N71 . O72 . 1.229(19) yes N71 . O73 . 1.19(2) yes N71 . O74 . 1.283(16) yes N81 . O82 . 1.243(18) yes N81 . O83 . 1.26(2) yes N81 . O84 . 1.211(17) yes N91 . O92 . 1.34(2) yes N91 . O93 . 1.21(2) yes N91 . O94 . 1.30(2) yes O101 . H1011 . 0.964 no O102 . H1021 . 0.964 no O111 . C112 . 1.220(17) yes C112 . O113 . 1.292(19) yes C112 . C114 . 1.57(2) yes C114 . C115 . 1.57(3) yes C114 . N118 . 1.44(2) yes C114 . H1141 . 0.996 no C115 . C116 . 1.40(3) yes C115 . C117 . 1.54(2) yes C115 . H1151 . 0.992 no C116 . H1161 . 0.976 no C116 . H1163 . 0.991 no C116 . H1162 . 0.976 no C117 . H1172 . 0.982 no C117 . H1171 . 0.968 no C117 . H1173 . 0.970 no N118 . H1181 . 0.954 no N118 . H1182 . 0.963 no O121 . C122 . 1.276(18) yes C122 . O123 . 1.240(17) yes C122 . C124 . 1.50(2) yes C124 . C125 . 1.54(4) yes C124 . N128 . 1.46(2) yes C124 . H1241 . 1.005 no C125 . C126 . 1.52(5) yes C125 . C127 . 1.437(18) yes C125 . H1251 . 0.994 no C126 . H1261 . 0.950 no C126 . H1262 . 0.950 no C126 . H1263 . 0.950 no C127 . H1272 . 0.977 no C127 . H1273 . 0.996 no C127 . H1271 . 0.967 no N128 . H1281 . 0.951 no N128 . H1282 . 0.964 no O131 . C132 . 1.43(3) yes O131 . H1313 . 0.970 no C132 . H1321 . 0.958 no C132 . H1322 . 0.970 no C132 . H1323 . 0.964 no C201 . O202 . 1.358(16) yes C201 . H2011 . 0.976 no C201 . H2012 . 0.995 no C201 . H2013 . 0.969 no O202 . C203 . 1.46(3) yes C203 . C204 . 1.44(3) yes C203 . C208 . 1.35(3) yes C204 . C205 . 1.32(3) yes C204 . H2041 . 0.953 no C205 . C206 . 1.36(4) yes C205 . H2051 . 0.950 no C206 . C207 . 1.41(2) yes C206 . H2061 . 0.948 no C207 . C208 . 1.38(3) yes C207 . C210 . 1.52(4) yes C208 . O209 . 1.366(19) yes C210 . O211 . 1.11(3) yes C210 . H2101 . 0.955 no C221 . O222 . 1.37(3) yes C221 . H2212 . 0.986 no C221 . H2213 . 0.969 no C221 . H2211 . 0.963 no O222 . C223 . 1.54(3) yes C223 . C224 . 1.29(3) yes C223 . C228 . 1.36(3) yes C224 . C225 . 1.34(4) yes C224 . H2241 . 0.956 no C225 . C226 . 1.36(3) yes C225 . H2251 . 0.954 no C226 . C227 . 1.49(3) yes C226 . H2261 . 0.951 no C227 . C228 . 1.34(3) yes C227 . C230 . 1.45(3) yes C228 . O229 . 1.40(2) yes C230 . O231 . 1.09(3) yes C230 . H2301 . 0.965 no C241 . O242 . 1.38(2) yes C241 . H2411 . 0.965 no C241 . H2413 . 0.966 no C241 . H2412 . 0.980 no O242 . C243 . 1.39(2) yes C243 . C244 . 1.39(3) yes C243 . C248 . 1.43(3) yes C244 . C245 . 1.53(3) yes C244 . H2441 . 0.949 no C245 . C246 . 1.25(3) yes C245 . H2451 . 0.951 no C246 . C247 . 1.46(3) yes C246 . H2461 . 0.960 no C247 . C248 . 1.41(3) yes C247 . C250 . 1.47(3) yes C248 . O249 . 1.33(2) yes C250 . O251 . 1.18(3) yes C250 . H2501 . 0.945 no N261 . O262 . 1.30(3) yes N261 . O263 . 1.31(2) yes N261 . O264 . 1.24(2) yes N271 . O272 . 1.26(2) yes N271 . O273 . 1.257(19) yes N271 . O274 . 1.220(19) yes N281 . O282 . 1.251(15) yes N281 . O283 . 1.217(15) yes N281 . O284 . 1.291(15) yes O291 . H2911 . 0.988 no O301 . H3011 . 0.963 no O302 . H3021 . 0.963 no O311 . C312 . 1.25(2) yes C312 . O313 . 1.25(2) yes C312 . C314 . 1.53(2) yes C314 . C315 . 1.55(3) yes C314 . N318 . 1.52(2) yes C314 . H3141 . 1.001 no C315 . C316 . 1.54(3) yes C315 . C317 . 1.44(4) yes C315 . H3151 . 1.005 no C316 . H3161 . 0.976 no C316 . H3163 . 1.004 no C316 . H3162 . 0.962 no C317 . H3172 . 0.976 no C317 . H3171 . 0.979 no C317 . H3173 . 0.974 no N318 . H3181 . 0.955 no N318 . H3182 . 0.966 no O321 . C322 . 1.21(3) yes C322 . O323 . 1.23(2) yes C322 . C324 . 1.52(3) yes C324 . C325 . 1.56(3) yes C324 . N328 . 1.51(3) yes C324 . H3241 . 1.005 no C325 . C326 . 1.40(4) yes C325 . C327 . 1.46(4) yes C325 . H3251 . 1.001 no C326 . H3262 . 0.983 no C326 . H3261 . 0.976 no C326 . H3263 . 0.971 no C327 . H3272 . 0.980 no C327 . H3273 . 0.963 no C327 . H3271 . 0.983 no N328 . H3281 . 0.959 no N328 . H3282 . 0.965 no O331 . H3311 . 0.972 no O331 . H3312 . 0.998 no 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 O123 1_455 Gd1 . O9 . 83.1(4) yes O123 1_455 Gd1 . O11 . 71.5(4) yes O9 . Gd1 . O11 . 74.5(5) yes O123 1_455 Gd1 . O42 . 71.6(6) yes O9 . Gd1 . O42 . 151.4(5) yes O11 . Gd1 . O42 . 84.8(6) yes O123 1_455 Gd1 . O49 . 107.3(5) yes O9 . Gd1 . O49 . 141.3(4) yes O11 . Gd1 . O49 . 144.2(5) yes O42 . Gd1 . O49 . 62.1(5) yes O123 1_455 Gd1 . O62 . 128.5(4) yes O9 . Gd1 . O62 . 126.1(4) yes O11 . Gd1 . O62 . 77.2(5) yes O42 . Gd1 . O62 . 65.7(4) yes O49 . Gd1 . O62 . 76.8(4) yes O123 1_455 Gd1 . O63 . 144.3(4) yes O9 . Gd1 . O63 . 79.2(4) yes O11 . Gd1 . O63 . 74.0(4) yes O42 . Gd1 . O63 . 114.1(4) yes O49 . Gd1 . O63 . 105.9(4) yes O123 1_455 Gd1 . O101 . 132.8(3) yes O9 . Gd1 . O101 . 73.5(3) yes O11 . Gd1 . O101 . 135.6(4) yes O42 . Gd1 . O101 . 134.0(5) yes O49 . Gd1 . O101 . 72.4(4) yes O123 1_455 Gd1 . O102 . 74.9(3) yes O9 . Gd1 . O102 . 75.0(3) yes O11 . Gd1 . O102 . 136.6(4) yes O42 . Gd1 . O102 . 109.7(4) yes O49 . Gd1 . O102 . 72.2(4) yes O62 . Gd1 . O63 . 49.1(4) yes O62 . Gd1 . O101 . 98.0(3) yes O63 . Gd1 . O101 . 70.5(3) yes O62 . Gd1 . O102 . 146.1(4) yes O63 . Gd1 . O102 . 128.5(3) yes O101 . Gd1 . O102 . 59.8(3) yes O22 . Gd2 . O29 . 62.8(4) yes O22 . Gd2 . O49 . 156.2(5) yes O29 . Gd2 . O49 . 140.8(4) yes O22 . Gd2 . C50 . 98.7(6) yes O29 . Gd2 . C50 . 154.6(6) yes O49 . Gd2 . C50 . 59.9(6) yes O22 . Gd2 . O51 . 85.2(5) yes O29 . Gd2 . O51 . 140.9(5) yes O49 . Gd2 . O51 . 74.1(5) yes C50 . Gd2 . O51 . 14.3(6) yes O22 . Gd2 . O72 . 83.1(5) yes O29 . Gd2 . O72 . 123.8(4) yes O49 . Gd2 . O72 . 78.8(5) yes C50 . Gd2 . O72 . 66.4(5) yes O51 . Gd2 . O72 . 69.1(4) yes O22 . Gd2 . O73 . 70.5(4) yes O29 . Gd2 . O73 . 79.0(3) yes O49 . Gd2 . O73 . 106.5(4) yes C50 . Gd2 . O73 . 112.7(4) yes O51 . Gd2 . O73 . 112.4(4) yes O22 . Gd2 . O101 . 129.2(4) yes O29 . Gd2 . O101 . 73.4(3) yes O49 . Gd2 . O101 . 72.4(4) yes C50 . Gd2 . O101 . 112.0(4) yes O51 . Gd2 . O101 . 118.4(4) yes O22 . Gd2 . O102 . 124.3(4) yes O29 . Gd2 . O102 . 73.8(3) yes O49 . Gd2 . O102 . 72.7(4) yes C50 . Gd2 . O102 . 131.1(5) yes O51 . Gd2 . O102 . 145.2(5) yes O22 . Gd2 . O111 . 72.3(4) yes O29 . Gd2 . O111 . 79.8(4) yes O49 . Gd2 . O111 . 109.6(4) yes C50 . Gd2 . O111 . 77.7(6) yes O51 . Gd2 . O111 . 68.8(5) yes O72 . Gd2 . O73 . 46.7(4) yes O72 . Gd2 . O101 . 145.7(4) yes O73 . Gd2 . O101 . 125.9(3) yes O72 . Gd2 . O102 . 94.4(3) yes O73 . Gd2 . O102 . 68.3(3) yes O101 . Gd2 . O102 . 59.8(3) yes O72 . Gd2 . O111 . 132.4(4) yes O73 . Gd2 . O111 . 142.4(4) yes O101 . Gd2 . O111 . 76.0(3) yes O102 . Gd2 . O111 . 133.2(4) yes O2 . Gd3 . O9 . 62.7(4) yes O2 . Gd3 . O29 . 153.6(4) yes O9 . Gd3 . O29 . 141.1(3) yes O2 . Gd3 . O31 . 80.6(4) yes O9 . Gd3 . O31 . 143.0(4) yes O29 . Gd3 . O31 . 75.6(4) yes O2 . Gd3 . O82 . 69.5(4) yes O9 . Gd3 . O82 . 74.8(4) yes O29 . Gd3 . O82 . 120.9(4) yes O31 . Gd3 . O82 . 89.4(4) yes O2 . Gd3 . O83 . 108.5(5) yes O9 . Gd3 . O83 . 117.8(4) yes O29 . Gd3 . O83 . 73.2(4) yes O31 . Gd3 . O83 . 68.6(4) yes O82 . Gd3 . O83 . 48.5(5) yes O2 . Gd3 . O92 . 78.7(5) yes O9 . Gd3 . O92 . 105.4(4) yes O29 . Gd3 . O92 . 82.1(5) yes O31 . Gd3 . O92 . 68.7(4) yes O82 . Gd3 . O92 . 144.0(5) yes O2 . Gd3 . O101 . 119.6(3) yes O9 . Gd3 . O101 . 71.6(3) yes O29 . Gd3 . O101 . 73.1(3) yes O31 . Gd3 . O101 . 136.4(4) yes O82 . Gd3 . O101 . 132.8(3) yes O2 . Gd3 . O102 . 131.9(4) yes O9 . Gd3 . O102 . 74.3(3) yes O29 . Gd3 . O102 . 74.3(3) yes O31 . Gd3 . O102 . 136.4(4) yes O82 . Gd3 . O102 . 79.9(4) yes O83 . Gd3 . O92 . 134.6(5) yes O83 . Gd3 . O101 . 127.4(4) yes O92 . Gd3 . O101 . 77.6(4) yes O83 . Gd3 . O102 . 72.9(4) yes O92 . Gd3 . O102 . 135.6(4) yes O101 . Gd3 . O102 . 59.9(3) yes O323 1_455 Gd11 . O209 . 77.0(6) yes O323 1_455 Gd11 . O211 . 71.8(5) yes O209 . Gd11 . O211 . 77.6(6) yes O323 1_455 Gd11 . O242 . 75.6(6) yes O209 . Gd11 . O242 . 150.5(5) yes O211 . Gd11 . O242 . 83.6(6) yes O323 1_455 Gd11 . O249 . 113.8(5) yes O209 . Gd11 . O249 . 141.3(5) yes O211 . Gd11 . O249 . 140.8(6) yes O242 . Gd11 . O249 . 62.3(4) yes O323 1_455 Gd11 . O262 . 137.5(5) yes O209 . Gd11 . O262 . 76.1(6) yes O211 . Gd11 . O262 . 70.7(5) yes O242 . Gd11 . O262 . 118.7(6) yes O249 . Gd11 . O262 . 107.7(5) yes O323 1_455 Gd11 . O263 . 133.7(6) yes O209 . Gd11 . O263 . 125.8(5) yes O211 . Gd11 . O263 . 75.2(6) yes O242 . Gd11 . O263 . 69.2(5) yes O249 . Gd11 . O263 . 74.9(5) yes O323 1_455 Gd11 . O301 . 131.9(5) yes O209 . Gd11 . O301 . 74.2(4) yes O211 . Gd11 . O301 . 135.4(5) yes O242 . Gd11 . O301 . 133.7(4) yes O249 . Gd11 . O301 . 71.7(4) yes O323 1_455 Gd11 . O302 . 75.8(4) yes O209 . Gd11 . O302 . 74.7(4) yes O211 . Gd11 . O302 . 141.2(5) yes O242 . Gd11 . O302 . 108.7(4) yes O249 . Gd11 . O302 . 72.8(4) yes O262 . Gd11 . O263 . 50.9(6) yes O262 . Gd11 . O301 . 69.4(4) yes O263 . Gd11 . O301 . 94.4(5) yes O262 . Gd11 . O302 . 126.4(5) yes O263 . Gd11 . O302 . 143.6(5) yes O301 . Gd11 . O302 . 59.9(3) yes O222 . Gd12 . O229 . 62.2(5) yes O222 . Gd12 . O249 . 156.0(6) yes O229 . Gd12 . O249 . 140.0(5) yes O222 . Gd12 . O251 . 83.5(6) yes O229 . Gd12 . O251 . 145.5(5) yes O249 . Gd12 . O251 . 74.5(5) yes O222 . Gd12 . O272 . 65.5(5) yes O229 . Gd12 . O272 . 80.0(5) yes O249 . Gd12 . O272 . 119.4(4) yes O251 . Gd12 . O272 . 82.5(5) yes O222 . Gd12 . O273 . 110.6(5) yes O229 . Gd12 . O273 . 116.6(4) yes O249 . Gd12 . O273 . 70.9(4) yes O251 . Gd12 . O273 . 70.2(5) yes O272 . Gd12 . O273 . 48.6(4) yes O222 . Gd12 . O301 . 119.1(5) yes O229 . Gd12 . O301 . 72.8(4) yes O249 . Gd12 . O301 . 72.4(4) yes O251 . Gd12 . O301 . 133.2(5) yes O272 . Gd12 . O301 . 143.1(4) yes O222 . Gd12 . O302 . 129.7(5) yes O229 . Gd12 . O302 . 71.9(4) yes O249 . Gd12 . O302 . 74.1(4) yes O251 . Gd12 . O302 . 137.0(5) yes O272 . Gd12 . O302 . 88.2(4) yes O222 . Gd12 . O311 . 74.6(6) yes O229 . Gd12 . O311 . 100.4(5) yes O249 . Gd12 . O311 . 89.5(5) yes O251 . Gd12 . O311 . 72.0(5) yes O272 . Gd12 . O311 . 134.6(5) yes O273 . Gd12 . O301 . 125.8(3) yes O273 . Gd12 . O302 . 72.3(4) yes O301 . Gd12 . O302 . 60.1(3) yes O273 . Gd12 . O311 . 140.8(5) yes O301 . Gd12 . O311 . 75.6(4) yes O302 . Gd12 . O311 . 135.6(4) yes O202 . Gd13 . O209 . 61.4(5) yes O202 . Gd13 . O229 . 157.7(5) yes O209 . Gd13 . O229 . 140.8(5) yes O202 . Gd13 . O231 . 81.7(6) yes O209 . Gd13 . O231 . 142.9(6) yes O229 . Gd13 . O231 . 76.2(6) yes O202 . Gd13 . O282 . 94.4(5) yes O209 . Gd13 . O282 . 112.1(5) yes O229 . Gd13 . O282 . 76.4(5) yes O231 . Gd13 . O282 . 72.4(6) yes O202 . Gd13 . O283 . 64.4(4) yes O209 . Gd13 . O283 . 65.0(4) yes O229 . Gd13 . O283 . 118.4(5) yes O231 . Gd13 . O283 . 104.2(5) yes O282 . Gd13 . O283 . 48.0(5) yes O202 . Gd13 . O291 . 74.7(6) yes O209 . Gd13 . O291 . 89.9(6) yes O229 . Gd13 . O291 . 102.1(6) yes O231 . Gd13 . O291 . 75.6(7) yes O282 . Gd13 . O291 . 147.4(6) yes O202 . Gd13 . O301 . 126.7(4) yes O209 . Gd13 . O301 . 72.8(4) yes O229 . Gd13 . O301 . 71.8(4) yes O231 . Gd13 . O301 . 140.6(6) yes O282 . Gd13 . O301 . 78.2(3) yes O202 . Gd13 . O302 . 125.6(5) yes O209 . Gd13 . O302 . 75.6(4) yes O229 . Gd13 . O302 . 72.5(4) yes O231 . Gd13 . O302 . 129.5(5) yes O282 . Gd13 . O302 . 133.6(3) yes O283 . Gd13 . O291 . 138.5(6) yes O283 . Gd13 . O301 . 72.7(3) yes O291 . Gd13 . O301 . 133.1(5) yes O283 . Gd13 . O302 . 125.3(4) yes O291 . Gd13 . O302 . 73.6(6) yes O301 . Gd13 . O302 . 60.0(3) yes O113 . Cu1 . N118 . 84.0(5) yes O113 . Cu1 . O121 . 176.0(5) yes N118 . Cu1 . O121 . 97.9(5) yes O113 . Cu1 . N128 . 96.4(5) yes N118 . Cu1 . N128 . 164.3(8) yes O121 . Cu1 . N128 . 82.7(5) yes O113 . Cu1 . O131 . 88.5(6) yes N118 . Cu1 . O131 . 97.2(6) yes O121 . Cu1 . O131 . 87.8(5) yes N128 . Cu1 . O131 . 98.5(7) yes O313 . Cu11 . N318 . 83.8(6) yes O313 . Cu11 . O321 . 170.1(9) yes N318 . Cu11 . O321 . 94.8(7) yes O313 . Cu11 . N328 . 96.2(7) yes N318 . Cu11 . N328 . 167.6(9) yes O321 . Cu11 . N328 . 83.1(7) yes O313 . Cu11 . O331 . 91.1(6) yes N318 . Cu11 . O331 . 89.1(6) yes O321 . Cu11 . O331 . 98.7(7) yes N328 . Cu11 . O331 . 103.3(8) yes O2 . C1 . H11 . 111.1 no O2 . C1 . H13 . 110.0 no H11 . C1 . H13 . 109.2 no O2 . C1 . H12 . 107.6 no H11 . C1 . H12 . 109.2 no H13 . C1 . H12 . 109.8 no Gd3 . O2 . C1 . 124.2(12) yes Gd3 . O2 . C3 . 116.4(9) yes C1 . O2 . C3 . 117.6(15) yes O2 . C3 . C4 . 125.4(15) yes O2 . C3 . C8 . 113.2(13) yes C4 . C3 . C8 . 121.3(16) yes C3 . C4 . C5 . 118(2) yes C3 . C4 . H41 . 120.8 no C5 . C4 . H41 . 121.4 no C4 . C5 . C6 . 121(2) yes C4 . C5 . H51 . 120.6 no C6 . C5 . H51 . 118.7 no C5 . C6 . C7 . 122.9(17) yes C5 . C6 . H61 . 117.9 no C7 . C6 . H61 . 119.2 no C6 . C7 . C8 . 115.1(16) yes C6 . C7 . C10 . 112.9(18) yes C8 . C7 . C10 . 131.9(17) yes C3 . C8 . C7 . 122.2(15) yes C3 . C8 . O9 . 117.8(13) yes C7 . C8 . O9 . 120.0(15) yes C8 . O9 . Gd3 . 126.8(10) yes C8 . O9 . Gd1 . 134.6(9) yes Gd3 . O9 . Gd1 . 98.2(3) yes C7 . C10 . O11 . 125(2) yes C7 . C10 . H101 . 119.8 no O11 . C10 . H101 . 115.2 no Gd1 . O11 . C10 . 133.0(16) yes O22 . C21 . H211 . 109.7 no O22 . C21 . H212 . 111.0 no H211 . C21 . H212 . 109.5 no O22 . C21 . H213 . 107.7 no H211 . C21 . H213 . 109.5 no H212 . C21 . H213 . 109.5 no Gd2 . O22 . C21 . 126.2(16) yes Gd2 . O22 . C23 . 119.2(10) yes C21 . O22 . C23 . 114.6(17) yes O22 . C23 . C24 . 124.1(19) yes O22 . C23 . C28 . 111.2(15) yes C24 . C23 . C28 . 124.6(20) yes C23 . C24 . C25 . 119.4(20) yes C23 . C24 . H241 . 123.5 no C25 . C24 . H241 . 117.1 no C24 . C25 . C26 . 116.4(18) yes C24 . C25 . H251 . 123.8 no C26 . C25 . H251 . 119.7 no C25 . C26 . C27 . 123(2) yes C25 . C26 . H261 . 118.5 no C27 . C26 . H261 . 118.0 no C26 . C27 . C28 . 117.2(17) yes C26 . C27 . C30 . 119.3(19) yes C28 . C27 . C30 . 123.4(14) yes C27 . C28 . C23 . 118.7(14) yes C27 . C28 . O29 . 120.0(13) yes C23 . C28 . O29 . 121.0(16) yes C28 . O29 . Gd2 . 125.3(10) yes C28 . O29 . Gd3 . 135.5(10) yes Gd2 . O29 . Gd3 . 99.1(3) yes C27 . C30 . O31 . 136(2) yes C27 . C30 . H301 . 114.5 no O31 . C30 . H301 . 109.4 no Gd3 . O31 . C30 . 128.7(16) yes O42 . C41 . H413 . 109.5 no O42 . C41 . H411 . 113.7 no H413 . C41 . H411 . 107.0 no O42 . C41 . H412 . 109.6 no H413 . C41 . H412 . 107.7 no H411 . C41 . H412 . 109.2 no Gd1 . O42 . C41 . 133.1(19) yes Gd1 . O42 . C43 . 110.7(11) yes C41 . O42 . C43 . 115.6(19) yes O42 . C43 . C44 . 127(2) yes O42 . C43 . C48 . 113(2) yes C44 . C43 . C48 . 118(3) yes C43 . C44 . C45 . 111(2) yes C43 . C44 . H441 . 119.0 no C45 . C44 . H441 . 130.3 no C44 . C45 . C46 . 127(3) yes C44 . C45 . H451 . 111.2 no C46 . C45 . H451 . 121.8 no C45 . C46 . C47 . 122(3) yes C45 . C46 . H461 . 120.5 no C47 . C46 . H461 . 117.3 no C46 . C47 . C48 . 114(3) yes C46 . C47 . C50 . 119(3) yes C48 . C47 . C50 . 127(2) yes C47 . C48 . C43 . 127(2) yes C47 . C48 . O49 . 115.2(17) yes C43 . C48 . O49 . 118(2) yes C48 . O49 . Gd1 . 127.3(11) yes C48 . O49 . Gd2 . 133.5(11) yes Gd1 . O49 . Gd2 . 99.2(5) yes C47 . C50 . Gd2 . 101.1(17) yes C47 . C50 . O51 . 135(3) yes Gd2 . C50 . O51 . 33.5(14) yes C47 . C50 . H501 . 113.6 no Gd2 . C50 . H501 . 145.3 no O51 . C50 . H501 . 111.8 no Gd2 . O51 . C50 . 132.1(20) yes O62 . N61 . O63 . 119.4(12) yes O62 . N61 . O64 . 121.5(16) yes O63 . N61 . O64 . 119.0(15) yes Gd1 . O62 . N61 . 97.3(9) yes Gd1 . O63 . N61 . 94.2(8) yes O72 . N71 . O73 . 116.8(12) yes O72 . N71 . O74 . 121.5(17) yes O73 . N71 . O74 . 121.7(15) yes Gd2 . O72 . N71 . 103.2(10) yes Gd2 . O73 . N71 . 93.2(8) yes O82 . N81 . O83 . 112.1(13) yes O82 . N81 . O84 . 125.7(17) yes O83 . N81 . O84 . 122.2(16) yes Gd3 . O82 . N81 . 100.6(10) yes Gd3 . O83 . N81 . 98.5(9) yes O92 . N91 . O93 . 122.1(15) yes O92 . N91 . O94 . 113.7(17) yes O93 . N91 . O94 . 124.1(16) yes Gd3 . O92 . N91 . 121.1(10) yes Gd3 . O101 . Gd2 . 96.4(3) yes Gd3 . O101 . Gd1 . 97.3(3) yes Gd2 . O101 . Gd1 . 99.1(3) yes Gd3 . O101 . H1011 . 119.7 no Gd2 . O101 . H1011 . 119.9 no Gd1 . O101 . H1011 . 119.4 no Gd1 . O102 . Gd2 . 97.5(3) yes Gd1 . O102 . Gd3 . 96.9(3) yes Gd2 . O102 . Gd3 . 96.7(3) yes Gd1 . O102 . H1021 . 119.8 no Gd2 . O102 . H1021 . 119.4 no Gd3 . O102 . H1021 . 121.2 no Gd2 . O111 . C112 . 139.9(11) yes O111 . C112 . O113 . 123.9(14) yes O111 . C112 . C114 . 119.9(14) yes O113 . C112 . C114 . 116.0(12) yes C112 . O113 . Cu1 . 115.3(8) yes C112 . C114 . C115 . 107.2(12) yes C112 . C114 . N118 . 109.0(13) yes C115 . C114 . N118 . 117.0(16) yes C112 . C114 . H1141 . 109.3 no C115 . C114 . H1141 . 105.8 no N118 . C114 . H1141 . 108.3 no C114 . C115 . C116 . 113.6(16) yes C114 . C115 . C117 . 107.2(15) yes C116 . C115 . C117 . 114.6(20) yes C114 . C115 . H1151 . 108.5 no C116 . C115 . H1151 . 103.9 no C117 . C115 . H1151 . 108.7 no C115 . C116 . H1161 . 112.1 no C115 . C116 . H1163 . 108.5 no H1161 . C116 . H1163 . 107.9 no C115 . C116 . H1162 . 109.9 no H1161 . C116 . H1162 . 109.5 no H1163 . C116 . H1162 . 108.9 no C115 . C117 . H1172 . 106.4 no C115 . C117 . H1171 . 112.5 no H1172 . C117 . H1171 . 108.9 no C115 . C117 . H1173 . 111.0 no H1172 . C117 . H1173 . 108.5 no H1171 . C117 . H1173 . 109.4 no C114 . N118 . Cu1 . 112.2(11) yes C114 . N118 . H1181 . 109.4 no Cu1 . N118 . H1181 . 109.4 no C114 . N118 . H1182 . 108.6 no Cu1 . N118 . H1182 . 109.0 no H1181 . N118 . H1182 . 108.1 no Cu1 . O121 . C122 . 115.4(9) yes O121 . C122 . O123 . 123.9(14) yes O121 . C122 . C124 . 117.4(13) yes O123 . C122 . C124 . 118.7(15) yes Gd1 1_655 O123 . C122 . 144.9(11) yes C122 . C124 . C125 . 112.4(20) yes C122 . C124 . N128 . 111.1(16) yes C125 . C124 . N128 . 107(2) yes C122 . C124 . H1241 . 107.4 no C125 . C124 . H1241 . 113.8 no N128 . C124 . H1241 . 104.6 no C124 . C125 . C126 . 115(2) yes C124 . C125 . C127 . 102(3) yes C126 . C125 . C127 . 131(3) yes C124 . C125 . H1251 . 101.2 no C126 . C125 . H1251 . 97.3 no C127 . C125 . H1251 . 106.1 no C125 . C126 . H1261 . 110.1 no C125 . C126 . H1262 . 109.0 no H1261 . C126 . H1262 . 109.5 no C125 . C126 . H1263 . 109.3 no H1261 . C126 . H1263 . 109.5 no H1262 . C126 . H1263 . 109.5 no C125 . C127 . H1272 . 106.4 no C125 . C127 . H1273 . 118.5 no H1272 . C127 . H1273 . 107.1 no C125 . C127 . H1271 . 107.6 no H1272 . C127 . H1271 . 109.7 no H1273 . C127 . H1271 . 107.4 no C124 . N128 . Cu1 . 109.0(11) yes C124 . N128 . H1281 . 110.3 no Cu1 . N128 . H1281 . 110.4 no C124 . N128 . H1282 . 109.3 no Cu1 . N128 . H1282 . 109.7 no H1281 . N128 . H1282 . 108.2 no Cu1 . O131 . C132 . 128.0(14) yes Cu1 . O131 . H1313 . 107.8 no C132 . O131 . H1313 . 118.0 no O131 . C132 . H1321 . 107.2 no O131 . C132 . H1322 . 105.5 no H1321 . C132 . H1322 . 109.3 no O131 . C132 . H1323 . 116.9 no H1321 . C132 . H1323 . 109.0 no H1322 . C132 . H1323 . 108.8 no O202 . C201 . H2011 . 106.2 no O202 . C201 . H2012 . 106.2 no H2011 . C201 . H2012 . 108.0 no O202 . C201 . H2013 . 117.6 no H2011 . C201 . H2013 . 110.1 no H2012 . C201 . H2013 . 108.4 no Gd13 . O202 . C201 . 129.1(15) yes Gd13 . O202 . C203 . 119.4(13) yes C201 . O202 . C203 . 110.3(18) yes O202 . C203 . C204 . 128(2) yes O202 . C203 . C208 . 111.6(18) yes C204 . C203 . C208 . 121(2) yes C203 . C204 . C205 . 117(2) yes C203 . C204 . H2041 . 121.0 no C205 . C204 . H2041 . 122.0 no C204 . C205 . C206 . 124.4(18) yes C204 . C205 . H2051 . 117.8 no C206 . C205 . H2051 . 117.8 no C205 . C206 . C207 . 118(2) yes C205 . C206 . H2061 . 121.9 no C207 . C206 . H2061 . 119.9 no C206 . C207 . C208 . 119(2) yes C206 . C207 . C210 . 113(2) yes C208 . C207 . C210 . 128.7(17) yes C207 . C208 . C203 . 120.8(17) yes C207 . C208 . O209 . 121.6(19) yes C203 . C208 . O209 . 117.6(20) yes C208 . O209 . Gd13 . 129.4(15) yes C208 . O209 . Gd11 . 131.5(14) yes Gd13 . O209 . Gd11 . 98.2(4) yes C207 . C210 . O211 . 126(2) yes C207 . C210 . H2101 . 117.0 no O211 . C210 . H2101 . 116.6 no Gd11 . O211 . C210 . 133(2) yes O222 . C221 . H2212 . 104.0 no O222 . C221 . H2213 . 116.2 no H2212 . C221 . H2213 . 108.5 no O222 . C221 . H2211 . 109.4 no H2212 . C221 . H2211 . 108.7 no H2213 . C221 . H2211 . 109.7 no Gd12 . O222 . C221 . 131.6(17) yes Gd12 . O222 . C223 . 120.2(13) yes C221 . O222 . C223 . 107.8(18) yes O222 . C223 . C224 . 128(2) yes O222 . C223 . C228 . 107.7(19) yes C224 . C223 . C228 . 124(3) yes C223 . C224 . C225 . 120(2) yes C223 . C224 . H2241 . 121.7 no C225 . C224 . H2241 . 118.8 no C224 . C225 . C226 . 121(2) yes C224 . C225 . H2251 . 118.6 no C226 . C225 . H2251 . 119.8 no C225 . C226 . C227 . 119(2) yes C225 . C226 . H2261 . 122.0 no C227 . C226 . H2261 . 119.3 no C226 . C227 . C228 . 115.2(18) yes C226 . C227 . C230 . 118(3) yes C228 . C227 . C230 . 126(2) yes C223 . C228 . C227 . 121.0(18) yes C223 . C228 . O229 . 119.2(18) yes C227 . C228 . O229 . 119.9(15) yes C228 . O229 . Gd13 . 132.3(11) yes C228 . O229 . Gd12 . 127.7(11) yes Gd13 . O229 . Gd12 . 99.8(5) yes C227 . C230 . O231 . 132(4) yes C227 . C230 . H2301 . 115.3 no O231 . C230 . H2301 . 112.6 no Gd13 . O231 . C230 . 133(3) yes O242 . C241 . H2411 . 105.1 no O242 . C241 . H2413 . 107.7 no H2411 . C241 . H2413 . 110.0 no O242 . C241 . H2412 . 115.7 no H2411 . C241 . H2412 . 109.1 no H2413 . C241 . H2412 . 109.2 no Gd11 . O242 . C241 . 128.9(17) yes Gd11 . O242 . C243 . 122.2(11) yes C241 . O242 . C243 . 108.8(19) yes O242 . C243 . C244 . 127.4(17) yes O242 . C243 . C248 . 108.9(16) yes C244 . C243 . C248 . 123.7(19) yes C243 . C244 . C245 . 116.3(19) yes C243 . C244 . H2441 . 120.9 no C245 . C244 . H2441 . 122.7 no C244 . C245 . C246 . 120.4(20) yes C244 . C245 . H2451 . 116.7 no C246 . C245 . H2451 . 122.5 no C245 . C246 . C247 . 122(2) yes C245 . C246 . H2461 . 117.6 no C247 . C246 . H2461 . 119.9 no C246 . C247 . C248 . 120.5(18) yes C246 . C247 . C250 . 110.5(18) yes C248 . C247 . C250 . 128.4(19) yes C243 . C248 . C247 . 115.2(16) yes C243 . C248 . O249 . 120(2) yes C247 . C248 . O249 . 123.0(18) yes C248 . O249 . Gd11 . 125.8(12) yes C248 . O249 . Gd12 . 130.8(11) yes Gd11 . O249 . Gd12 . 99.6(4) yes C247 . C250 . O251 . 118(2) yes C247 . C250 . H2501 . 122.3 no O251 . C250 . H2501 . 119.8 no Gd12 . O251 . C250 . 139.4(18) yes O262 . N261 . O263 . 116.3(17) yes O262 . N261 . O264 . 124.7(19) yes O263 . N261 . O264 . 118(3) yes Gd11 . O262 . N261 . 94.0(11) yes Gd11 . O263 . N261 . 98.6(15) yes O272 . N271 . O273 . 117.0(14) yes O272 . N271 . O274 . 121.4(16) yes O273 . N271 . O274 . 121.6(17) yes Gd12 . O272 . N271 . 101.1(10) yes Gd12 . O273 . N271 . 93.2(10) yes O282 . N281 . O283 . 119.8(5) yes O282 . N281 . O284 . 120.3(5) yes O283 . N281 . O284 . 119.9(7) yes Gd13 . O282 . N281 . 99.2(7) yes Gd13 . O283 . N281 . 92.4(7) yes Gd13 . O291 . H2911 . 107.1 no Gd13 . O301 . Gd12 . 97.7(4) yes Gd13 . O301 . Gd11 . 96.1(3) yes Gd12 . O301 . Gd11 . 98.8(3) yes Gd13 . O301 . H3011 . 118.7 no Gd12 . O301 . H3011 . 120.1 no Gd11 . O301 . H3011 . 120.3 no Gd11 . O302 . Gd12 . 96.1(4) yes Gd11 . O302 . Gd13 . 95.8(4) yes Gd12 . O302 . Gd13 . 98.4(4) yes Gd11 . O302 . H3021 . 119.4 no Gd12 . O302 . H3021 . 119.7 no Gd13 . O302 . H3021 . 121.8 no Gd12 . O311 . C312 . 143.6(11) yes O311 . C312 . O313 . 125.5(16) yes O311 . C312 . C314 . 116.8(16) yes O313 . C312 . C314 . 117.6(17) yes C312 . O313 . Cu11 . 115.7(11) yes C312 . C314 . C315 . 110.9(15) yes C312 . C314 . N318 . 107.3(13) yes C315 . C314 . N318 . 115.4(19) yes C312 . C314 . H3141 . 107.1 no C315 . C314 . H3141 . 109.2 no N318 . C314 . H3141 . 106.5 no C314 . C315 . C316 . 108.6(18) yes C314 . C315 . C317 . 115.0(18) yes C316 . C315 . C317 . 106(3) yes C314 . C315 . H3151 . 107.7 no C316 . C315 . H3151 . 108.6 no C317 . C315 . H3151 . 110.6 no C315 . C316 . H3161 . 110.5 no C315 . C316 . H3163 . 108.6 no H3161 . C316 . H3163 . 107.1 no C315 . C316 . H3162 . 111.6 no H3161 . C316 . H3162 . 110.8 no H3163 . C316 . H3162 . 108.0 no C315 . C317 . H3172 . 113.5 no C315 . C317 . H3171 . 106.3 no H3172 . C317 . H3171 . 108.5 no C315 . C317 . H3173 . 112.2 no H3172 . C317 . H3173 . 108.1 no H3171 . C317 . H3173 . 108.0 no C314 . N318 . Cu11 . 111.6(11) yes C314 . N318 . H3181 . 109.8 no Cu11 . N318 . H3181 . 109.4 no C314 . N318 . H3182 . 109.3 no Cu11 . N318 . H3182 . 108.9 no H3181 . N318 . H3182 . 107.8 no Cu11 . O321 . C322 . 116.1(15) yes O321 . C322 . O323 . 125(2) yes O321 . C322 . C324 . 117.2(17) yes O323 . C322 . C324 . 118(2) yes Gd11 1_655 O323 . C322 . 137.3(14) yes C322 . C324 . C325 . 110.5(20) yes C322 . C324 . N328 . 110.4(18) yes C325 . C324 . N328 . 110.8(18) yes C322 . C324 . H3241 . 106.2 no C325 . C324 . H3241 . 107.0 no N328 . C324 . H3241 . 111.8 no C324 . C325 . C326 . 118(2) yes C324 . C325 . C327 . 114(2) yes C326 . C325 . C327 . 109(3) yes C324 . C325 . H3251 . 108.7 no C326 . C325 . H3251 . 99.6 no C327 . C325 . H3251 . 105.6 no C325 . C326 . H3262 . 115.8 no C325 . C326 . H3261 . 110.9 no H3262 . C326 . H3261 . 109.4 no C325 . C326 . H3263 . 101.8 no H3262 . C326 . H3263 . 109.1 no H3261 . C326 . H3263 . 109.6 no C325 . C327 . H3272 . 113.3 no C325 . C327 . H3273 . 107.9 no H3272 . C327 . H3273 . 108.9 no C325 . C327 . H3271 . 110.5 no H3272 . C327 . H3271 . 107.7 no H3273 . C327 . H3271 . 108.5 no C324 . N328 . Cu11 . 108.6(14) yes C324 . N328 . H3281 . 110.2 no Cu11 . N328 . H3281 . 110.5 no C324 . N328 . H3282 . 109.8 no Cu11 . N328 . H3282 . 110.2 no H3281 . N328 . H3282 . 107.4 no Cu11 . O331 . H3311 . 154.9 no Cu11 . O331 . H3312 . 98.7 no H3311 . O331 . H3312 . 106.1 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C4 . H41 . O72 2_545 159 0.95 2.38 3.29(3) yes C46 . H461 . O82 2_555 132 0.98 2.58 3.31(3) yes C127 . H1271 . C204 2_545 137 0.97 2.55 3.32(3) yes C204 . H2041 . O63 2_555 157 0.95 2.58 3.48(3) yes C224 . H2241 . O83 2_556 145 0.96 2.55 3.38(3) yes C250 . H2501 . O62 1_556 159 0.94 2.47 3.37(3) yes O102 . H1021 . O121 1_455 145 0.96 1.94 2.79(3) yes O101 . H1011 . O113 . 145 0.96 1.91 2.76(3) yes O301 . H3011 . O313 . 142 0.96 2.09 2.91(3) yes O302 . H3021 . O321 1_455 129 0.96 2.59 3.28(3) yes N128 . H1281 . O63 . 139.3 0.951 2.452 3.23(3) yes N128 . H1281 . O64 . 160.3 0.951 2.335 3.25(3) yes N128 . H1282 . O93 . 131.4 0.96 2.400 3.12(3) yes N118 . H1181 . O73 1_655 162.0 0.954 2.422 3.34(3) yes N118 . H1181 . O74 1_655 144.3 0.954 2.394 3.22(3) yes N318 . H3181 . O273 1_655 160.1 0.955 2.538 3.45(3) yes N318 . H3181 . O274 1_655 146.8 0.955 2.392 3.23(3) yes N328 . H3281 . O284 . 170.5 0.96 2.491 3.44(3) yes N328 . H3282 . O264 . 148.2 0.97 2.25 3.11(3) yes _iucr_refine_instruction_details_constraints ; # # Punched on 15/10/10 at 16:35:56 # #LIST 12 BLOCK SCALE X'S, U'S CONT ENANTIO RIDE C ( 1,X'S) H ( 11,X'S) H ( 13,X'S) H ( 12,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 5,X'S) H ( 51,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 21,X'S) H ( 212,X'S) H ( 211,X'S) H ( 213,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 25,X'S) H ( 251,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 30,X'S) H ( 301,X'S) RIDE C ( 41,X'S) H ( 413,X'S) H ( 411,X'S) H ( 412,X'S) RIDE C ( 44,X'S) H ( 441,X'S) RIDE C ( 45,X'S) H ( 451,X'S) RIDE C ( 46,X'S) H ( 461,X'S) RIDE C ( 50,X'S) H ( 501,X'S) RIDE O ( 101,X'S) H (1011,X'S) RIDE O ( 102,X'S) H (1021,X'S) RIDE C ( 114,X'S) H (1141,X'S) RIDE C ( 115,X'S) H (1151,X'S) RIDE C ( 116,X'S) H (1161,X'S) H (1163,X'S) H (1162,X'S) RIDE C ( 117,X'S) H (1172,X'S) H (1171,X'S) H (1173,X'S) RIDE C ( 124,X'S) H (1241,X'S) RIDE C ( 125,X'S) H (1251,X'S) RIDE C ( 126,X'S) H (1262,X'S) H (1261,X'S) H (1263,X'S) RIDE C ( 127,X'S) H (1272,X'S) H (1273,X'S) H (1271,X'S) RIDE O ( 131,X'S) H (1313,X'S) RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S) RIDE C ( 201,X'S) H (2011,X'S) H (2012,X'S) H (2013,X'S) RIDE C ( 204,X'S) H (2041,X'S) RIDE C ( 205,X'S) H (2051,X'S) RIDE C ( 206,X'S) H (2061,X'S) RIDE C ( 210,X'S) H (2101,X'S) RIDE C ( 221,X'S) H (2212,X'S) H (2213,X'S) H (2211,X'S) RIDE C ( 224,X'S) H (2241,X'S) RIDE C ( 225,X'S) H (2251,X'S) RIDE C ( 226,X'S) H (2261,X'S) RIDE C ( 230,X'S) H (2301,X'S) RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S) RIDE C ( 244,X'S) H (2441,X'S) RIDE C ( 245,X'S) H (2451,X'S) RIDE C ( 246,X'S) H (2461,X'S) RIDE C ( 250,X'S) H (2501,X'S) RIDE O ( 291,X'S) H (2911,X'S) RIDE O ( 301,X'S) H (3011,X'S) RIDE O ( 302,X'S) H (3021,X'S) RIDE C ( 314,X'S) H (3141,X'S) RIDE C ( 315,X'S) H (3151,X'S) RIDE C ( 316,X'S) H (3161,X'S) H (3163,X'S) H (3162,X'S) RIDE C ( 317,X'S) H (3172,X'S) H (3171,X'S) H (3173,X'S) RIDE C ( 324,X'S) H (3241,X'S) RIDE C ( 325,X'S) H (3251,X'S) RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S) RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S) RIDE O ( 331,X'S) H (3311,X'S) H (3312,X'S) EQUIV C(7,U'S) UNTIL C(8) EQUIV C(27,U'S) UNTIL C(28) EQUIV C(48,U'S) UNTIL O(49) EQUIV C(201,U'S) UNTIL O(202) EQUIV N(281,U'S) UNTIL O(284) EQUIV N(328,U'S) UNTIL O(331) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 15/10/10 at 16:35:56 # #LIST 16 NO DISTANCE 1.250000 , 0.020000 = N(281) TO O(282) DISTANCE 1.250000 , 0.020000 = N(281) TO O(283) DISTANCE 1.250000 , 0.020000 = N(281) TO O(284) DISTANCE 1.400000 , 0.020000 = C(201) TO O(202) DISTANCE 1.450000 , 0.020000 = C(125) TO C(127) PLANAR 0.010000 N(281) O(282) O(283) O(284) ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(283) ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(284) U(IJ)'S 0.0, 0.010000 = C(21) TO O(22) U(IJ)'S 0.0, 0.010000 = C(24) TO C(25) U(IJ)'S 0.0, 0.010000 = C(41) TO O(42) U(IJ)'S 0.0, 0.010000 = O(42) TO C(43) U(IJ)'S 0.0, 0.010000 = C(43) TO C(44) U(IJ)'S 0.0, 0.010000 = C(44) TO C(45) U(IJ)'S 0.0, 0.010000 = C(45) TO C(46) U(IJ)'S 0.0, 0.010000 = C(46) TO C(47) U(IJ)'S 0.0, 0.010000 = C(50) TO O(51) U(IJ)'S 0.0, 0.010000 = C(124) TO C(125) U(IJ)'S 0.0, 0.010000 = C(125) TO C(126) U(IJ)'S 0.0, 0.010000 = C(126) TO C(127) U(IJ)'S 0.0, 0.010000 = O(202) TO C(203) U(IJ)'S 0.0, 0.010000 = C(204) TO C(205) U(IJ)'S 0.0, 0.010000 = O(209) TO C(210) U(IJ)'S 0.0, 0.010000 = C(210) TO O(211) U(IJ)'S 0.0, 0.010000 = C(221) TO O(222) U(IJ)'S 0.0, 0.010000 = O(222) TO C(223) U(IJ)'S 0.0, 0.010000 = C(224) TO C(225) U(IJ)'S 0.0, 0.010000 = N(261) TO O(262) U(IJ)'S 0.0, 0.010000 = O(284) TO O(291) U(IJ)'S 0.0, 0.010000 = O(321) TO C(322) U(IJ)'S 0.0, 0.010000 = GD(13) TO O(282) U(IJ)'S 0.0, 0.010000 = GD(13) TO O(202) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) U(IJ)'S 0.0, 0.010000 = GD(2) TO O(51) END ; # Attachment 'web_deposit_cif_file_2_Pilet_1305298422. #publication_GN90x_CuDy3_D.cif' data_1a _database_code_depnum_ccdc_archive 'CCDC 825781' #TrackingRef 'web_deposit_cif_file_2_Pilet_1305298422. #publication_GN90x_CuDy3_D.cif' _audit_creation_date 10-10-15 _audit_creation_method CRYSTALS_ver_14.11 _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 11.259(5) _cell_length_b 24.017(5) _cell_length_c 20.506(5) _cell_angle_alpha 90 _cell_angle_beta 101.793(5) _cell_angle_gamma 90 _cell_volume 5428(3) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z 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' 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' 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' _cell_formula_units_Z 2 # Given Formula = C68 H92 Cu2 Dy6 N12 O50 # Dc = 1.82 Fooo = 2940.00 Mu = 45.49 M = 2979.62 # Found Formula = C69 H93 Cu2 Dy6 N11 O54 # Dc = 1.86 FOOO = 2940.00 Mu = 45.54 M = 3042.64 _chemical_formula_sum 'C69 H93 Cu2 Dy6 N11 O54' _chemical_formula_moiety 'C69 H93 Cu2 Dy6 N11 O54' _chemical_compound_source ? _chemical_formula_weight 3042.64 _cell_measurement_reflns_used 15147 _cell_measurement_theta_min 3 _cell_measurement_theta_max 29 _cell_measurement_temperature 110 _exptl_crystal_description prismatic _exptl_crystal_colour blue _exptl_crystal_size_min 0.162 _exptl_crystal_size_mid 0.182 _exptl_crystal_size_max 0.299 _exptl_crystal_density_diffrn 1.862 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2940 _exptl_absorpt_coefficient_mu 4.554 # Sheldrick geometric approximatio 0.44 0.48 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.36 _exptl_absorpt_correction_T_max 0.48 _diffrn_measurement_device_type 'Oxford Diffraction XCALIBUR' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method \w/2\q # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Xcalibur, (Oxford Diffraction, 2002)' _computing_cell_refinement 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis RED, (Oxford Diffraction, 2002)' _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 110 _diffrn_reflns_number 28776 _reflns_number_total 20498 _diffrn_reflns_av_R_equivalents 0.040 # Number of reflections without Friedels Law is 20498 # Number of reflections with Friedels Law is 13215 # Theoretical number of reflections is about 15008 _diffrn_reflns_theta_min 3.419 _diffrn_reflns_theta_max 29.491 _diffrn_measured_fraction_theta_max 0.854 _diffrn_reflns_theta_full 26.247 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 18 _reflns_limit_h_min -15 _reflns_limit_h_max 15 _reflns_limit_k_min -32 _reflns_limit_k_max 30 _reflns_limit_l_min 0 _reflns_limit_l_max 28 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.49 _refine_diff_density_max 2.16 # 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>3.0\s(I) _refine_ls_number_reflns 14613 _refine_ls_number_restraints 269 _refine_ls_number_parameters 1280 _oxford_refine_ls_R_factor_ref 0.0542 _refine_ls_wR_factor_ref 0.0576 _refine_ls_goodness_of_fit_ref 1.0794 _refine_ls_shift/su_max 0.0010250 _refine_ls_shift/su_mean 0.0000270 # The values computed from all data _oxford_reflns_number_all 20461 _refine_ls_R_factor_all 0.0765 _refine_ls_wR_factor_all 0.0723 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 16065 _refine_ls_R_factor_gt 0.0589 _refine_ls_wR_factor_gt 0.0602 _refine_ls_abs_structure_Flack 0.959(17) _refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs' # 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 ad _refine_ls_structure_factor_coef F _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: 10.1 -6.36 6.51 ; # 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. De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Oxford Diffraction, (2002). CrysAlis RED. Oxford Diffraction, (2002). Xcalibur User Manual. 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 Dy1 Dy -0.01640(5) -0.35706(7) 0.09618(3) 0.0330 1.0000 Uani . . . . . . Dy2 Dy -0.11737(6) -0.41214(7) -0.06533(3) 0.0363 1.0000 Uani . . . . . . Dy3 Dy -0.09206(5) -0.26753(7) -0.04108(3) 0.0328 1.0000 Uani . . . . . . Dy11 Dy 0.07722(7) -0.55465(7) -0.44213(4) 0.0500 1.0000 Uani . . . . . . Dy12 Dy -0.01319(6) -0.61135(7) -0.60287(3) 0.0432 1.0000 Uani . . . . . . Dy13 Dy 0.06510(8) -0.69961(7) -0.46221(5) 0.0595 1.0000 Uani . . . . . . Cu1 Cu -0.57086(13) -0.35497(11) 0.00257(9) 0.0435 1.0000 Uani . . . . . . Cu11 Cu -0.46375(18) -0.57344(16) -0.50931(10) 0.0839 1.0000 Uani D . . . . . C1 C -0.1737(17) -0.1267(7) -0.0119(9) 0.0617 1.0000 Uani . . . . . . O2 O -0.0947(10) -0.1695(6) 0.0139(6) 0.0604 1.0000 Uani . . . . . . C3 C -0.0284(14) -0.1668(7) 0.0782(9) 0.0487 1.0000 Uani . . . . . . C4 C -0.0001(15) -0.1165(7) 0.1151(9) 0.0542 1.0000 Uani . . . . . . C5 C 0.0599(18) -0.1201(10) 0.1806(10) 0.0717 1.0000 Uani . U . . . . C6 C 0.0813(17) -0.1694(10) 0.2117(10) 0.0657 1.0000 Uani . U . . . . C7 C 0.0499(14) -0.2224(9) 0.1784(8) 0.0516 1.0000 Uani . U . . . . C8 C -0.0041(10) -0.2176(6) 0.1090(7) 0.0281 1.0000 Uani . U . . . . O9 O -0.0316(7) -0.2633(5) 0.0735(4) 0.0335 1.0000 Uani . U . . . . C10 C 0.0682(14) -0.2691(10) 0.2174(9) 0.0628 1.0000 Uani . U . . . . O11 O 0.0425(10) -0.3146(6) 0.2015(5) 0.0641 1.0000 Uani . U . . . . C21 C -0.173(2) -0.4680(10) -0.2258(12) 0.0905 1.0000 Uani . U . . . . O22 O -0.1758(12) -0.4209(7) -0.1898(7) 0.0751 1.0000 Uani . U . . . . C23 C -0.2097(11) -0.3743(7) -0.2290(8) 0.0400 1.0000 Uani . . . . . . C24 C -0.2553(17) -0.3735(10) -0.2956(9) 0.0688 1.0000 Uani . U . . . . C25 C -0.2797(18) -0.3199(10) -0.3279(9) 0.0697 1.0000 Uani . U . . . . C26 C -0.2585(15) -0.2739(9) -0.2920(8) 0.0604 1.0000 Uani . . . . . . C27 C -0.2135(11) -0.2761(7) -0.2222(7) 0.0421 1.0000 Uani . U . . . . C28 C -0.1905(10) -0.3267(6) -0.1920(7) 0.0312 1.0000 Uani . U . . . . O29 O -0.1513(8) -0.3304(4) -0.1256(5) 0.0369 1.0000 Uani . U . . . . C30 C -0.1904(13) -0.2245(9) -0.1916(9) 0.0608 1.0000 Uani . . . . . . O31 O -0.1465(12) -0.2109(5) -0.1352(5) 0.0609 1.0000 Uani . . . . . . C41 C 0.201(3) -0.4461(16) 0.2089(14) 0.1398 1.0000 Uani . . . . . . O42 O 0.0990(13) -0.4443(7) 0.1550(7) 0.0875 1.0000 Uani . U . . . . C43 C 0.032(2) -0.5001(11) 0.1308(11) 0.0829 1.0000 Uani . U . . . . C44 C 0.055(2) -0.5522(11) 0.1594(12) 0.0896 1.0000 Uani . U . . . . C45 C -0.022(2) -0.5975(10) 0.1242(13) 0.0907 1.0000 Uani . U . . . . C46 C -0.096(2) -0.5910(10) 0.0683(13) 0.0862 1.0000 Uani . U . . . . C47 C -0.100(2) -0.5421(9) 0.0376(12) 0.0708 1.0000 Uani . U . . . . C48 C -0.0365(16) -0.4943(8) 0.0719(9) 0.0541 1.0000 Uani . U . . . . O49 O -0.0513(11) -0.4429(5) 0.0432(6) 0.0526 1.0000 Uani . U . . . . C50 C -0.172(2) -0.5385(11) -0.0242(15) 0.0881 1.0000 Uani . U . . . . O51 O -0.1906(15) -0.5048(7) -0.0618(10) 0.0899 1.0000 Uani . U . . . . N61 N -0.2145(11) -0.3764(7) 0.1683(7) 0.0505 1.0000 Uani . . . . . . O62 O -0.1312(10) -0.4088(6) 0.1667(6) 0.0618 1.0000 Uani . . . . . . O63 O -0.2129(9) -0.3312(4) 0.1368(5) 0.0440 1.0000 Uani . . . . . . O64 O -0.2981(12) -0.3862(6) 0.1972(6) 0.0692 1.0000 Uani . . . . . . N71 N 0.1074(11) -0.4534(6) -0.1079(7) 0.0494 1.0000 Uani . U . . . . O72 O 0.0371(9) -0.4798(5) -0.0800(6) 0.0532 1.0000 Uani . U . . . . O73 O 0.0810(10) -0.4061(5) -0.1215(6) 0.0546 1.0000 Uani . . . . . . O74 O 0.1996(9) -0.4765(6) -0.1205(6) 0.0616 1.0000 Uani . . . . . . N81 N 0.1499(11) -0.2413(5) -0.0706(7) 0.0431 1.0000 Uani . . . . . . O82 O 0.1105(9) -0.2247(5) -0.0211(5) 0.0457 1.0000 Uani . . . . . . O83 O 0.0715(12) -0.2693(7) -0.1102(6) 0.0674 1.0000 Uani . . . . . . O84 O 0.2484(11) -0.2334(6) -0.0809(7) 0.0717 1.0000 Uani . . . . . . N91 N -0.3702(11) -0.2433(6) -0.0170(7) 0.0532 1.0000 Uani . U . . . . O92 O -0.3042(9) -0.2457(5) -0.0613(6) 0.0525 1.0000 Uani . U . . . . O93 O -0.3221(10) -0.2427(5) 0.0433(6) 0.0629 1.0000 Uani . . . . . . O94 O -0.4847(10) -0.2469(8) -0.0373(7) 0.0906 1.0000 Uani . . . . . . O101 O -0.1729(6) -0.3456(4) 0.0056(4) 0.0271 1.0000 Uani . . . . . . O102 O 0.0249(7) -0.3479(5) -0.0108(4) 0.0359 1.0000 Uani . . . . . . O111 O -0.3304(8) -0.4126(5) -0.0948(6) 0.0496 1.0000 Uani . U . . . . C112 C -0.4188(13) -0.3939(8) -0.0770(9) 0.0533 1.0000 Uani . U . . . . O113 O -0.4150(7) -0.3732(5) -0.0173(5) 0.0505 1.0000 Uani . . . . . . C114 C -0.5431(12) -0.3954(8) -0.1231(9) 0.0578 1.0000 Uani . . . . . . C115 C -0.5343(13) -0.3782(10) -0.1946(9) 0.0634 1.0000 Uani . . . . . . C116 C -0.5074(16) -0.3191(10) -0.1975(9) 0.0695 1.0000 Uani . . . . . . C117 C -0.6472(19) -0.3940(14) -0.2416(12) 0.1070 1.0000 Uani . . . . . . N118 N -0.6307(9) -0.3657(6) -0.0929(6) 0.0454 1.0000 Uani . . . . . . O121 O -0.7260(7) -0.3411(4) 0.0255(5) 0.0389 1.0000 Uani . . . . . . C122 C -0.7224(12) -0.3360(7) 0.0883(7) 0.0457 1.0000 Uani . . . . . . O123 O -0.8081(8) -0.3393(6) 0.1148(5) 0.0570 1.0000 Uani . . . . . . C124 C -0.5995(15) -0.3215(12) 0.1316(11) 0.0948 1.0000 Uani . U . . . . C125 C -0.6021(19) -0.2655(14) 0.1681(12) 0.1081 1.0000 Uani . U . . . . C126 C -0.644(2) -0.2172(14) 0.1234(13) 0.1181 1.0000 Uani . U . . . . C127 C -0.497(2) -0.2575(15) 0.2166(13) 0.1244 1.0000 Uani . U . . . . N128 N -0.5058(11) -0.3210(8) 0.0921(7) 0.0665 1.0000 Uani . . . . . . O131 O -0.5856(14) -0.4494(6) 0.0345(7) 0.0830 1.0000 Uani . . . . . . C132 C -0.685(2) -0.4773(10) 0.0509(11) 0.0852 1.0000 Uani . . . . . . C201 C 0.160(2) -0.7819(13) -0.3191(12) 0.1079 1.0000 Uani . U . . . . O202 O 0.1341(16) -0.7345(10) -0.3443(8) 0.1064 1.0000 Uani . U . . . . C203 C 0.168(2) -0.6947(12) -0.2895(10) 0.0863 1.0000 Uani . U . . . . C204 C 0.2181(18) -0.7047(12) -0.2225(10) 0.0809 1.0000 Uani . U . . . . C205 C 0.2469(19) -0.6609(12) -0.1804(10) 0.0786 1.0000 Uani . U . . . . C206 C 0.2276(17) -0.6078(11) -0.2008(9) 0.0730 1.0000 Uani . . . . . . C207 C 0.1790(14) -0.5964(9) -0.2694(8) 0.0606 1.0000 Uani D U . . . . C208 C 0.1525(14) -0.6422(10) -0.3127(8) 0.0619 1.0000 Uani . U . . . . O209 O 0.1039(11) -0.6350(7) -0.3783(5) 0.0748 1.0000 Uani . . . . . . C210 C 0.1573(19) -0.5348(10) -0.2820(10) 0.0868 1.0000 Uani D U . . . . O211 O 0.1205(12) -0.5163(7) -0.3334(6) 0.0832 1.0000 Uani . U . . . . C221 C -0.173(3) -0.6697(13) -0.7549(11) 0.1067 1.0000 Uani . U . . . . O222 O -0.1061(15) -0.6791(8) -0.6934(7) 0.0951 1.0000 Uani . U . . . . C223 C -0.0707(18) -0.7420(10) -0.6827(11) 0.0682 1.0000 Uani . . . . . . C224 C -0.0829(15) -0.7801(11) -0.7289(10) 0.0732 1.0000 Uani . . . . . . C225 C -0.0541(19) -0.8351(12) -0.7124(14) 0.0882 1.0000 Uani . U . . . . C226 C -0.0053(17) -0.8487(12) -0.6483(13) 0.0877 1.0000 Uani . U . . . . C227 C 0.0140(17) -0.8054(9) -0.5948(10) 0.0636 1.0000 Uani . . . . . . C228 C -0.0187(14) -0.7493(8) -0.6175(10) 0.0517 1.0000 Uani . . . . . . O229 O -0.0005(11) -0.7056(6) -0.5759(6) 0.0624 1.0000 Uani . . . . . . C230 C 0.061(3) -0.8175(13) -0.5294(13) 0.0938 1.0000 Uani . U . . . . O231 O 0.0845(17) -0.7943(7) -0.4828(8) 0.0942 1.0000 Uani . U . . . . C241 C 0.228(2) -0.4218(12) -0.4312(12) 0.1075 1.0000 Uani . . . . . . O242 O 0.1481(11) -0.4572(7) -0.4705(7) 0.0715 1.0000 Uani . U . . . . C243 C 0.1142(14) -0.4357(8) -0.5344(9) 0.0541 1.0000 Uani . U . . . . C244 C 0.1421(18) -0.3854(9) -0.5561(12) 0.0778 1.0000 Uani . . . . . . C245 C 0.103(2) -0.3719(9) -0.6280(10) 0.0764 1.0000 Uani . U . . . . C246 C 0.0364(19) -0.4074(9) -0.6664(10) 0.0716 1.0000 Uani . U . . . . C247 C 0.0108(18) -0.4622(9) -0.6452(9) 0.0654 1.0000 Uani . U . . . . C248 C 0.0442(16) -0.4754(8) -0.5750(9) 0.0513 1.0000 Uani . U . . . . O249 O 0.0171(10) -0.5252(5) -0.5518(6) 0.0502 1.0000 Uani . U . . . . C250 C -0.059(2) -0.4989(8) -0.6976(12) 0.0781 1.0000 Uani . . . . . . O251 O -0.0670(13) -0.5462(7) -0.6894(7) 0.0826 1.0000 Uani . . . . . . N261 N -0.1511(18) -0.5067(11) -0.4089(10) 0.0894 1.0000 Uani . U . . . . O262 O -0.1128(13) -0.5579(8) -0.3886(7) 0.0841 1.0000 Uani . U . . . . O263 O -0.0836(14) -0.4838(8) -0.4406(8) 0.0967 1.0000 Uani . U . . . . O264 O -0.2427(14) -0.4884(8) -0.3995(9) 0.1046 1.0000 Uani . U . . . . N271 N 0.2030(11) -0.6044(6) -0.6682(6) 0.0449 1.0000 Uani . . . . . . O272 O 0.1278(13) -0.6454(6) -0.6715(7) 0.0746 1.0000 Uani . . . . . . O273 O 0.1862(12) -0.5642(6) -0.6312(6) 0.0686 1.0000 Uani . . . . . . O274 O 0.2835(11) -0.6028(6) -0.6972(7) 0.0731 1.0000 Uani . . . . . . N281 N -0.1669(16) -0.7167(13) -0.4224(12) 0.1553 1.0000 Uani D U . . . . O282 O -0.1400(18) -0.7402(11) -0.4755(13) 0.1458 1.0000 Uani D U . . . . O283 O -0.091(2) -0.6936(12) -0.3839(14) 0.1576 1.0000 Uani D U . . . . O284 O -0.281(2) -0.7215(12) -0.4104(14) 0.1664 1.0000 Uani D U . . . . O291 O 0.2827(16) -0.7166(10) -0.4468(13) 0.1462 1.0000 Uani . . . . . . O301 O -0.0561(8) -0.6203(5) -0.4974(5) 0.0424 1.0000 Uani . . . . . . O302 O 0.1457(8) -0.6227(5) -0.5105(4) 0.0428 1.0000 Uani . . . . . . O311 O -0.2245(9) -0.5957(6) -0.6220(5) 0.0634 1.0000 Uani . . . . . . C312 C -0.3065(14) -0.5832(8) -0.5936(8) 0.0566 1.0000 Uani . . . . . . O313 O -0.3083(10) -0.5873(7) -0.5340(5) 0.0706 1.0000 Uani . . . . . . C314 C -0.4211(15) -0.5563(10) -0.6384(8) 0.0691 1.0000 Uani . . . . . . C315 C -0.386(2) -0.5079(11) -0.6836(10) 0.0808 1.0000 Uani . . . . . . C316 C -0.497(2) -0.4882(13) -0.7290(10) 0.1052 1.0000 Uani . . . . . . C317 C -0.328(3) -0.4585(11) -0.6431(14) 0.1061 1.0000 Uani . . . . . . N318 N -0.5078(13) -0.5385(8) -0.5961(8) 0.0770 1.0000 Uani . . . . . . O321 O -0.6101(12) -0.5486(9) -0.4791(7) 0.1025 1.0000 Uani . U . . . . C322 C -0.6195(16) -0.5649(13) -0.4269(10) 0.0877 1.0000 Uani . U . . . . O323 O -0.7124(10) -0.5566(8) -0.4037(6) 0.0868 1.0000 Uani . U . . . . C324 C -0.5176(15) -0.5947(11) -0.3848(9) 0.0737 1.0000 Uani . . . . . . C325 C -0.4867(17) -0.5718(12) -0.3124(9) 0.0752 1.0000 Uani . . . . . . C326 C -0.478(2) -0.5124(14) -0.3063(13) 0.1138 1.0000 Uani . . . . . . C327 C -0.380(2) -0.6016(16) -0.2677(13) 0.1245 1.0000 Uani . U . . . . N328 N -0.4117(19) -0.5941(13) -0.4160(12) 0.1284 1.0000 Uani . U . . . . O331 O -0.5603(19) -0.6638(8) -0.5530(11) 0.1644 1.0000 Uani D U . . . . H11 H -0.1971 -0.1316 -0.0593 0.0970 1.0000 Uiso R . . . . . H12 H -0.2439 -0.1273 0.0074 0.0970 1.0000 Uiso R . . . . . H13 H -0.1317 -0.0917 -0.0025 0.0969 1.0000 Uiso R . . . . . H41 H -0.0237 -0.0825 0.0952 0.0639 1.0000 Uiso R . . . . . H51 H 0.0891 -0.0864 0.2019 0.0959 1.0000 Uiso R . . . . . H61 H 0.1154 -0.1682 0.2566 0.0940 1.0000 Uiso R . . . . . H241 H -0.2713 -0.4064 -0.3194 0.0830 1.0000 Uiso R . . . . . H251 H -0.3087 -0.3176 -0.3738 0.0831 1.0000 Uiso R . . . . . H261 H -0.2733 -0.2397 -0.3121 0.0731 1.0000 Uiso R . . . . . H301 H -0.2159 -0.1939 -0.2203 0.0723 1.0000 Uiso R . . . . . H412 H 0.2180 -0.4085 0.2256 0.2090 1.0000 Uiso R . . . . . H413 H 0.1859 -0.4692 0.2444 0.2090 1.0000 Uiso R . . . . . H411 H 0.2712 -0.4599 0.1939 0.2090 1.0000 Uiso R . . . . . H441 H 0.1126 -0.5604 0.1977 0.1100 1.0000 Uiso R . . . . . H451 H -0.0122 -0.6323 0.1418 0.1100 1.0000 Uiso R . . . . . H461 H -0.1468 -0.6199 0.0511 0.1101 1.0000 Uiso R . . . . . H1141 H -0.5691 -0.4341 -0.1246 0.0718 1.0000 Uiso R . . . . . H1151 H -0.4660 -0.3979 -0.2066 0.0819 1.0000 Uiso R . . . . . H1172 H -0.6387 -0.3872 -0.2861 0.1760 1.0000 Uiso R . . . . . H1173 H -0.6631 -0.4323 -0.2351 0.1760 1.0000 Uiso R . . . . . H1171 H -0.7148 -0.3719 -0.2324 0.1759 1.0000 Uiso R . . . . . H1241 H -0.5793 -0.3508 0.1662 0.1039 1.0000 Uiso R . . . . . H1262 H -0.6273 -0.1848 0.1494 0.1291 1.0000 Uiso R . . . . . H1263 H -0.7281 -0.2218 0.1070 0.1290 1.0000 Uiso R . . . . . H1261 H -0.6002 -0.2178 0.0886 0.1290 1.0000 Uiso R . . . . . H1272 H -0.5194 -0.2378 0.2548 0.1291 1.0000 Uiso R . . . . . H1271 H -0.4605 -0.2919 0.2322 0.1289 1.0000 Uiso R . . . . . H1273 H -0.4415 -0.2340 0.1995 0.1289 1.0000 Uiso R . . . . . H2041 H 0.2302 -0.7403 -0.2057 0.0911 1.0000 Uiso R . . . . . H2051 H 0.2812 -0.6677 -0.1358 0.0899 1.0000 Uiso R . . . . . H2061 H 0.2436 -0.5779 -0.1710 0.0889 1.0000 Uiso R . . . . . H2241 H -0.1108 -0.7720 -0.7735 0.0869 1.0000 Uiso R . . . . . H2251 H -0.0667 -0.8636 -0.7439 0.1280 1.0000 Uiso R . . . . . H2261 H 0.0174 -0.8843 -0.6389 0.1281 1.0000 Uiso R . . . . . H2411 H 0.2394 -0.4319 -0.3860 0.1810 1.0000 Uiso R . . . . . H2413 H 0.3057 -0.4233 -0.4453 0.1810 1.0000 Uiso R . . . . . H2412 H 0.1973 -0.3844 -0.4381 0.1810 1.0000 Uiso R . . . . . H2441 H 0.1856 -0.3586 -0.5264 0.0959 1.0000 Uiso R . . . . . H2451 H 0.1225 -0.3394 -0.6461 0.1090 1.0000 Uiso R . . . . . H2461 H 0.0035 -0.3983 -0.7102 0.0890 1.0000 Uiso R . . . . . H3141 H -0.4618 -0.5856 -0.6685 0.0810 1.0000 Uiso R . . . . . H3151 H -0.3284 -0.5229 -0.7101 0.0949 1.0000 Uiso R . . . . . H3163 H -0.4772 -0.4718 -0.7672 0.1570 1.0000 Uiso R . . . . . H3162 H -0.5502 -0.5202 -0.7424 0.1570 1.0000 Uiso R . . . . . H3161 H -0.5385 -0.4626 -0.7059 0.1570 1.0000 Uiso R . . . . . H3173 H -0.3309 -0.4269 -0.6732 0.1699 1.0000 Uiso R . . . . . H3171 H -0.2441 -0.4666 -0.6242 0.1700 1.0000 Uiso R . . . . . H3172 H -0.3709 -0.4501 -0.6091 0.1700 1.0000 Uiso R . . . . . H3241 H -0.5410 -0.6334 -0.3819 0.0910 1.0000 Uiso R . . . . . H3251 H -0.5572 -0.5827 -0.2926 0.0840 1.0000 Uiso R . . . . . H3272 H -0.3801 -0.5899 -0.2209 0.1610 1.0000 Uiso R . . . . . H3273 H -0.3855 -0.6404 -0.2731 0.1610 1.0000 Uiso R . . . . . H3271 H -0.3061 -0.5858 -0.2802 0.1610 1.0000 Uiso R . . . . . H101 H 0.1060 -0.2641 0.2622 0.0741 1.0000 Uiso R . . . . . H501 H -0.2163 -0.5677 -0.0349 0.1110 1.0000 Uiso R . . . . . H213 H -0.1500 -0.4988 -0.1956 0.1231 1.0000 Uiso R . . . . . H211 H -0.2517 -0.4748 -0.2531 0.1230 1.0000 Uiso R . . . . . H212 H -0.1142 -0.4636 -0.2536 0.1229 1.0000 Uiso R . . . . . H1161 H -0.4551 -0.3079 -0.1554 0.1069 1.0000 Uiso R . . . . . H1162 H -0.4656 -0.3125 -0.2333 0.1070 1.0000 Uiso R . . . . . H1163 H -0.5819 -0.2986 -0.2041 0.1070 1.0000 Uiso R . . . . . H1251 H -0.6660 -0.2704 0.1931 0.1041 1.0000 Uiso R . . . . . H1321 H -0.6706 -0.5167 0.0520 0.1259 1.0000 Uiso R . . . . . H1322 H -0.7566 -0.4695 0.0179 0.1260 1.0000 Uiso R . . . . . H1323 H -0.6976 -0.4656 0.0937 0.1260 1.0000 Uiso R . . . . . H3262 H -0.5498 -0.4957 -0.3306 0.1580 1.0000 Uiso R . . . . . H3261 H -0.4087 -0.5006 -0.3234 0.1580 1.0000 Uiso R . . . . . H3263 H -0.4662 -0.5029 -0.2599 0.1580 1.0000 Uiso R . . . . . H2012 H 0.1271 -0.8101 -0.3573 0.1650 1.0000 Uiso R . . . . . H2013 H 0.2478 -0.7888 -0.3101 0.1649 1.0000 Uiso R . . . . . H2011 H 0.1253 -0.7919 -0.2834 0.1650 1.0000 Uiso R . . . . . H2211 H -0.2207 -0.6345 -0.7554 0.1390 1.0000 Uiso R . . . . . H2213 H -0.1251 -0.6674 -0.7878 0.1390 1.0000 Uiso R . . . . . H2212 H -0.2340 -0.6998 -0.7669 0.1390 1.0000 Uiso R . . . . . H2301 H 0.0782 -0.8558 -0.5212 0.1110 1.0000 Uiso R . . . . . H2101 H 0.1757 -0.5108 -0.2460 0.1110 1.0000 Uiso R . . . . . H2501 H -0.0950 -0.4836 -0.7390 0.0950 1.0000 Uiso R . . . . . H1311 H -0.5143 -0.4457 0.0586 0.1220 1.0000 Uiso R . . . . . H2911 H 0.3526 -0.7102 -0.4232 0.2170 1.0000 Uiso R . . . . . H3011 H -0.1248 -0.6201 -0.4812 0.0649 1.0000 Uiso R . . . . . H1011 H -0.2438 -0.3459 0.0101 0.0401 1.0000 Uiso R . . . . . H3312 H -0.4953 -0.6763 -0.5262 0.1465 1.0000 Uiso R . . . . . H3311 H -0.6392 -0.6737 -0.5663 0.1465 1.0000 Uiso R . . . . . H1021 H 0.1060 -0.3493 -0.0170 0.0433 1.0000 Uiso R . . . . . H3021 H 0.2270 -0.6229 -0.5161 0.0498 1.0000 Uiso R . . . . . H3181 H -0.5889 -0.5481 -0.6171 0.0946 1.0000 Uiso . . . . . . H3182 H -0.5048 -0.4983 -0.5911 0.0946 1.0000 Uiso . . . . . . H3281 H -0.3743 -0.6306 -0.4125 0.1438 1.0000 Uiso . . . . . . H3282 H -0.3519 -0.5684 -0.3934 0.1438 1.0000 Uiso . . . . . . H1181 H -0.7054 -0.3856 -0.1003 0.0574 1.0000 Uiso . . . . . . H1182 H -0.6459 -0.3297 -0.1141 0.0574 1.0000 Uiso . . . . . . H1281 H -0.4363 -0.3412 0.1146 0.0815 1.0000 Uiso . . . . . . H1282 H -0.4812 -0.2831 0.0867 0.0815 1.0000 Uiso . . . . . . 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 Dy1 0.0275(3) 0.0426(4) 0.0315(3) 0.0097(3) 0.0123(2) 0.0081(3) Dy2 0.0304(3) 0.0383(4) 0.0442(4) -0.0078(3) 0.0172(3) -0.0012(3) Dy3 0.0303(3) 0.0341(4) 0.0357(3) 0.0086(3) 0.0109(2) 0.0053(3) Dy11 0.0428(4) 0.0753(6) 0.0356(4) -0.0142(4) 0.0170(3) -0.0162(4) Dy12 0.0496(4) 0.0545(5) 0.0274(3) -0.0020(3) 0.0129(3) -0.0072(4) Dy13 0.0546(5) 0.0646(6) 0.0580(5) 0.0191(5) 0.0081(4) -0.0026(4) Cu1 0.0229(7) 0.0627(12) 0.0469(9) -0.0087(9) 0.0120(6) -0.0025(8) Cu11 0.0373(10) 0.168(3) 0.0449(11) 0.0085(15) 0.0051(8) -0.0022(14) C1 0.088(12) 0.036(8) 0.073(11) 0.015(8) 0.043(10) 0.013(9) O2 0.043(6) 0.091(10) 0.047(6) 0.008(7) 0.008(5) 0.019(6) C3 0.042(8) 0.029(8) 0.075(12) -0.028(8) 0.011(8) -0.019(7) C4 0.066(10) 0.027(8) 0.075(11) -0.007(8) 0.028(8) 0.000(7) C5 0.073(9) 0.076(10) 0.066(9) -0.015(8) 0.014(7) -0.002(9) C6 0.064(7) 0.082(9) 0.051(7) -0.009(7) 0.012(6) -0.011(7) C7 0.051(7) 0.074(10) 0.036(7) -0.004(7) 0.024(6) -0.008(7) C8 0.013(4) 0.038(7) 0.038(6) -0.005(5) 0.016(4) 0.002(5) O9 0.026(4) 0.038(5) 0.035(4) -0.006(4) 0.003(3) 0.001(4) C10 0.038(7) 0.090(11) 0.062(8) -0.017(8) 0.014(6) -0.033(8) O11 0.042(5) 0.106(10) 0.046(6) -0.021(6) 0.012(5) -0.024(6) C21 0.100(10) 0.082(11) 0.085(10) -0.012(9) 0.011(9) 0.007(10) O22 0.071(7) 0.082(9) 0.079(8) -0.015(7) 0.031(6) 0.006(7) C23 0.021(6) 0.048(9) 0.057(9) -0.015(7) 0.023(6) 0.000(6) C24 0.067(9) 0.098(13) 0.042(8) -0.023(8) 0.012(7) 0.002(9) C25 0.071(9) 0.097(13) 0.040(8) -0.010(8) 0.009(7) 0.003(9) C26 0.058(10) 0.074(13) 0.046(9) 0.021(9) 0.004(7) 0.007(10) C27 0.026(5) 0.063(8) 0.036(6) -0.003(6) 0.006(5) -0.006(6) C28 0.010(4) 0.050(7) 0.033(5) 0.004(5) 0.003(4) -0.002(4) O29 0.029(4) 0.050(6) 0.030(4) 0.002(4) 0.002(3) 0.002(4) C30 0.029(7) 0.084(14) 0.064(11) -0.037(10) -0.004(7) 0.006(8) O31 0.084(8) 0.057(7) 0.038(6) 0.023(5) 0.004(5) 0.010(7) C41 0.12(2) 0.20(4) 0.096(19) 0.06(2) 0.021(17) 0.08(2) O42 0.079(8) 0.114(9) 0.079(7) 0.042(7) 0.040(6) 0.059(7) C43 0.087(8) 0.098(9) 0.075(8) 0.046(8) 0.043(7) 0.050(8) C44 0.102(9) 0.094(9) 0.086(8) 0.045(7) 0.049(7) 0.037(8) C45 0.110(9) 0.075(8) 0.101(9) 0.028(8) 0.054(8) 0.027(8) C46 0.107(9) 0.063(8) 0.102(9) 0.016(7) 0.053(7) 0.016(8) C47 0.087(8) 0.056(7) 0.085(8) 0.008(7) 0.053(7) 0.013(7) C48 0.069(7) 0.047(7) 0.063(7) 0.012(6) 0.051(6) 0.019(6) O49 0.075(6) 0.048(6) 0.044(5) 0.017(5) 0.032(5) 0.019(5) C50 0.086(10) 0.069(11) 0.130(16) -0.025(10) 0.071(11) -0.004(10) O51 0.085(8) 0.057(9) 0.143(15) -0.022(8) 0.061(10) -0.003(8) N61 0.038(7) 0.079(11) 0.041(7) 0.016(7) 0.024(5) 0.005(7) O62 0.064(7) 0.073(8) 0.061(7) 0.030(7) 0.043(6) 0.018(7) O63 0.044(5) 0.049(6) 0.046(6) 0.014(5) 0.026(5) 0.012(5) O64 0.072(8) 0.088(10) 0.062(7) 0.033(7) 0.048(6) 0.016(7) N71 0.031(5) 0.053(7) 0.067(7) -0.029(6) 0.019(5) -0.003(5) O72 0.041(5) 0.050(6) 0.081(7) -0.013(5) 0.040(5) -0.003(4) O73 0.051(6) 0.043(7) 0.073(8) 0.011(6) 0.018(5) 0.002(6) O74 0.035(5) 0.077(9) 0.080(8) -0.016(7) 0.030(5) 0.006(6) N81 0.039(6) 0.040(7) 0.055(7) 0.021(6) 0.020(6) 0.006(6) O82 0.043(5) 0.042(6) 0.054(6) 0.010(5) 0.015(5) -0.002(5) O83 0.079(8) 0.088(10) 0.041(6) -0.004(7) 0.025(6) -0.009(8) O84 0.050(7) 0.089(10) 0.091(9) 0.009(7) 0.051(6) -0.002(6) N91 0.038(6) 0.055(7) 0.068(7) 0.002(6) 0.015(5) 0.020(5) O92 0.033(5) 0.068(7) 0.059(6) 0.020(5) 0.014(4) 0.009(5) O93 0.055(7) 0.073(8) 0.050(6) 0.000(6) -0.013(5) 0.002(6) O94 0.026(5) 0.160(16) 0.081(9) -0.010(9) 0.000(5) 0.029(7) O101 0.017(4) 0.026(5) 0.037(5) 0.004(4) 0.004(3) 0.008(3) O102 0.018(4) 0.066(8) 0.026(4) -0.002(5) 0.012(3) 0.002(4) O111 0.032(4) 0.055(6) 0.067(6) -0.025(5) 0.023(4) -0.009(5) C112 0.033(6) 0.059(8) 0.069(8) -0.013(7) 0.015(6) -0.018(6) O113 0.018(4) 0.089(9) 0.048(5) -0.027(6) 0.016(4) -0.011(5) C114 0.025(7) 0.080(13) 0.071(11) -0.033(9) 0.015(7) -0.010(7) C115 0.026(7) 0.106(17) 0.062(11) -0.015(10) 0.019(7) 0.004(8) C116 0.049(10) 0.103(17) 0.062(11) -0.009(11) 0.024(8) -0.008(10) C117 0.057(12) 0.19(3) 0.072(14) -0.019(16) 0.000(10) -0.030(15) N118 0.025(5) 0.076(10) 0.037(6) -0.010(6) 0.012(4) -0.009(6) O121 0.024(4) 0.053(6) 0.042(5) 0.005(4) 0.012(4) -0.004(4) C122 0.027(6) 0.069(11) 0.046(8) 0.004(7) 0.020(6) 0.011(7) O123 0.030(5) 0.110(11) 0.032(5) 0.009(6) 0.011(4) 0.005(6) C124 0.035(7) 0.170(17) 0.080(10) -0.062(11) 0.013(7) -0.009(9) C125 0.053(7) 0.178(16) 0.090(10) -0.065(10) 0.006(7) -0.009(9) C126 0.067(9) 0.179(17) 0.105(11) -0.069(11) 0.011(8) -0.008(10) C127 0.073(10) 0.184(18) 0.113(12) -0.072(12) 0.012(9) -0.006(11) N128 0.032(6) 0.120(14) 0.051(8) -0.014(8) 0.018(6) -0.002(7) O131 0.089(10) 0.075(9) 0.089(10) 0.033(8) 0.026(8) 0.003(8) C132 0.093(16) 0.078(15) 0.083(14) 0.004(12) 0.016(12) 0.007(13) C201 0.103(11) 0.151(14) 0.072(10) 0.040(10) 0.021(9) 0.000(11) O202 0.106(8) 0.144(12) 0.072(7) 0.037(7) 0.025(7) 0.004(9) C203 0.085(8) 0.129(12) 0.050(7) 0.029(8) 0.025(7) 0.007(8) C204 0.073(8) 0.121(12) 0.052(7) 0.036(7) 0.020(7) 0.006(8) C205 0.073(9) 0.127(14) 0.038(8) 0.033(8) 0.015(7) 0.008(10) C206 0.068(11) 0.109(18) 0.05(1) -0.002(11) 0.026(8) -0.007(12) C207 0.044(7) 0.110(14) 0.034(7) 0.027(7) 0.021(6) 0.012(8) C208 0.044(7) 0.112(14) 0.036(7) 0.029(7) 0.023(6) 0.018(8) O209 0.070(8) 0.131(14) 0.026(5) 0.022(7) 0.014(5) 0.000(8) C210 0.070(9) 0.144(14) 0.050(7) -0.013(10) 0.021(7) -0.007(10) O211 0.075(8) 0.144(13) 0.035(5) -0.041(7) 0.023(5) -0.011(8) C221 0.124(13) 0.124(14) 0.066(9) -0.007(10) 0.006(9) -0.035(11) O222 0.104(11) 0.122(13) 0.059(7) -0.007(8) 0.016(7) -0.034(9) C223 0.066(11) 0.071(14) 0.068(13) 0.013(11) 0.012(10) -0.029(10) C224 0.043(9) 0.12(2) 0.061(11) -0.013(12) 0.018(8) -0.023(11) C225 0.062(10) 0.097(13) 0.110(14) -0.071(13) 0.028(10) -0.021(10) C226 0.058(9) 0.096(13) 0.116(14) -0.061(13) 0.034(10) -0.018(10) C227 0.064(11) 0.064(13) 0.072(12) -0.023(10) 0.035(9) -0.016(9) C228 0.038(8) 0.050(11) 0.076(12) -0.016(9) 0.032(8) -0.012(7) O229 0.070(8) 0.056(8) 0.065(8) -0.007(7) 0.024(6) -0.018(6) C230 0.111(12) 0.092(12) 0.079(11) -0.005(10) 0.020(11) -0.009(10) O231 0.120(11) 0.081(10) 0.082(10) 0.005(8) 0.024(9) -0.001(9) C241 0.12(2) 0.12(2) 0.088(15) -0.071(16) 0.038(14) -0.052(17) O242 0.062(7) 0.083(8) 0.072(7) -0.009(7) 0.021(6) -0.014(6) C243 0.045(7) 0.064(9) 0.061(8) -0.004(7) 0.029(6) -0.007(7) C244 0.064(12) 0.066(13) 0.109(17) 0.001(12) 0.029(11) -0.037(10) C245 0.093(10) 0.068(10) 0.069(9) 0.020(8) 0.020(8) 0.008(9) C246 0.086(9) 0.070(9) 0.060(8) 0.014(7) 0.018(7) 0.006(8) C247 0.084(10) 0.061(9) 0.055(8) 0.004(7) 0.023(7) 0.009(8) C248 0.061(7) 0.044(7) 0.060(8) 0.004(6) 0.037(6) -0.002(6) O249 0.056(6) 0.045(6) 0.054(6) 0.002(5) 0.023(5) 0.002(5) C250 0.097(16) 0.043(11) 0.107(17) 0.012(11) 0.051(13) -0.003(11) O251 0.079(9) 0.085(11) 0.085(9) 0.040(8) 0.019(7) -0.003(8) N261 0.082(9) 0.121(13) 0.080(9) -0.054(10) 0.050(8) -0.041(10) O262 0.081(8) 0.116(12) 0.071(8) -0.042(9) 0.052(7) -0.044(9) O263 0.082(8) 0.117(11) 0.111(10) -0.052(8) 0.067(7) -0.020(8) O264 0.076(8) 0.129(12) 0.126(10) -0.059(9) 0.061(7) -0.016(8) N271 0.053(7) 0.055(9) 0.030(6) -0.016(6) 0.015(5) -0.003(7) O272 0.091(10) 0.068(9) 0.073(9) -0.018(7) 0.037(7) -0.019(8) O273 0.091(9) 0.067(9) 0.055(7) -0.011(6) 0.031(6) -0.012(7) O274 0.063(7) 0.092(11) 0.078(9) -0.023(8) 0.046(6) -0.019(7) N281 0.138(13) 0.152(16) 0.190(18) 0.045(14) 0.066(13) -0.039(12) O282 0.123(11) 0.149(14) 0.183(16) 0.036(12) 0.073(11) -0.036(10) O283 0.126(11) 0.165(14) 0.195(15) 0.034(12) 0.061(11) -0.029(10) O284 0.126(12) 0.173(16) 0.210(16) 0.036(13) 0.058(12) -0.016(12) O291 0.068(10) 0.133(19) 0.23(2) 0.069(18) 0.001(13) 0.025(11) O301 0.037(5) 0.062(7) 0.033(5) 0.011(5) 0.019(4) 0.000(5) O302 0.032(4) 0.067(8) 0.032(5) -0.020(5) 0.014(4) -0.019(5) O311 0.039(6) 0.117(12) 0.034(5) 0.007(6) 0.006(4) -0.016(6) C312 0.043(8) 0.072(12) 0.051(9) 0.013(8) 0.000(7) -0.002(8) O313 0.052(6) 0.131(13) 0.028(5) 0.009(6) 0.006(4) -0.009(7) C314 0.050(9) 0.109(16) 0.050(9) 0.008(10) 0.013(7) -0.022(11) C315 0.080(13) 0.106(18) 0.060(11) 0.021(12) 0.023(10) 0.005(13) C316 0.101(17) 0.16(3) 0.055(12) 0.023(15) 0.024(11) 0.059(17) C317 0.12(2) 0.090(18) 0.12(2) -0.003(16) 0.060(17) -0.013(16) N318 0.049(8) 0.110(15) 0.071(10) 0.010(10) 0.010(7) 0.010(9) O321 0.057(6) 0.186(13) 0.063(7) 0.003(9) 0.008(6) 0.012(8) C322 0.040(6) 0.169(13) 0.053(7) -0.014(8) 0.007(6) -0.001(8) O323 0.043(6) 0.159(13) 0.058(6) -0.027(8) 0.008(5) -0.016(7) C324 0.046(9) 0.120(19) 0.059(10) 0.008(11) 0.020(8) -0.004(10) C325 0.060(11) 0.12(2) 0.042(9) -0.017(11) -0.002(8) -0.012(12) C326 0.081(16) 0.15(3) 0.094(17) -0.048(18) -0.015(13) 0.019(17) C327 0.079(11) 0.19(2) 0.092(12) 0.047(13) -0.008(9) -0.020(12) N328 0.078(9) 0.193(18) 0.099(11) 0.053(11) -0.018(8) -0.022(10) O331 0.106(10) 0.214(19) 0.146(12) 0.059(12) -0.040(9) -0.035(11) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.7122(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 Dy1 . O123 1_655 2.337(10) yes Dy1 . O9 . 2.298(11) yes Dy1 . O11 . 2.357(11) yes Dy1 . O42 . 2.626(13) yes Dy1 . O49 . 2.326(13) yes Dy1 . O62 . 2.464(10) yes Dy1 . O63 . 2.594(9) yes Dy1 . O101 . 2.301(8) yes Dy1 . O102 . 2.345(8) yes Dy2 . O22 . 2.511(14) yes Dy2 . O29 . 2.309(10) yes Dy2 . O49 . 2.318(11) yes Dy2 . O51 . 2.380(16) yes Dy2 . O72 . 2.443(10) yes Dy2 . O73 . 2.718(11) yes Dy2 . O101 . 2.330(8) yes Dy2 . O102 . 2.338(10) yes Dy2 . O111 . 2.351(9) yes Dy3 . O2 . 2.614(14) yes Dy3 . O9 . 2.312(9) yes Dy3 . O29 . 2.293(10) yes Dy3 . O31 . 2.339(10) yes Dy3 . O82 . 2.459(10) yes Dy3 . O83 . 2.543(12) yes Dy3 . O92 . 2.397(10) yes Dy3 . O101 . 2.370(9) yes Dy3 . O102 . 2.347(10) yes Dy11 . O323 1_655 2.339(12) yes Dy11 . O209 . 2.317(15) yes Dy11 . O211 . 2.370(11) yes Dy11 . O242 . 2.578(15) yes Dy11 . O249 . 2.323(12) yes Dy11 . O262 . 2.597(12) yes Dy11 . O263 . 2.490(16) yes Dy11 . O301 . 2.309(11) yes Dy11 . O302 . 2.382(10) yes Dy12 . O222 . 2.528(16) yes Dy12 . O229 . 2.329(14) yes Dy12 . O249 . 2.313(12) yes Dy12 . O251 . 2.350(13) yes Dy12 . O272 . 2.466(13) yes Dy12 . O273 . 2.682(12) yes Dy12 . O301 . 2.320(9) yes Dy12 . O302 . 2.340(10) yes Dy12 . O311 . 2.361(11) yes Dy13 . O202 . 2.526(16) yes Dy13 . O209 . 2.291(15) yes Dy13 . O229 . 2.301(13) yes Dy13 . O231 . 2.331(18) yes Dy13 . O282 . 2.470(18) yes Dy13 . O283 . 2.62(2) yes Dy13 . O291 . 2.439(17) yes Dy13 . O301 . 2.368(11) yes Dy13 . O302 . 2.363(11) yes Cu1 . O113 . 1.930(8) yes Cu1 . N118 . 1.953(12) yes Cu1 . O121 . 1.928(8) yes Cu1 . N128 . 2.006(14) yes Cu1 . O131 . 2.375(14) yes Cu11 . O313 . 1.947(12) yes Cu11 . N318 . 1.938(16) yes Cu11 . O321 . 1.967(15) yes Cu11 . N328 . 1.95(2) yes Cu11 . O331 . 2.510(16) yes C1 . O2 . 1.39(2) yes C1 . H11 . 0.960 no C1 . H12 . 0.953 no C1 . H13 . 0.965 no O2 . C3 . 1.38(2) yes C3 . C4 . 1.43(2) yes C3 . C8 . 1.37(2) yes C4 . C5 . 1.38(3) yes C4 . H41 . 0.928 no C5 . C6 . 1.34(3) yes C5 . H51 . 0.946 no C6 . C7 . 1.45(3) yes C6 . H61 . 0.923 no C7 . C8 . 1.43(2) yes C7 . C10 . 1.37(3) yes C8 . O9 . 1.319(17) yes C10 . O11 . 1.16(2) yes C10 . H101 . 0.938 no C21 . O22 . 1.35(3) yes C21 . H213 . 0.966 no C21 . H211 . 0.959 no C21 . H212 . 0.965 no O22 . C23 . 1.39(2) yes C23 . C24 . 1.36(2) yes C23 . C28 . 1.36(2) yes C24 . C25 . 1.45(3) yes C24 . H241 . 0.925 no C25 . C26 . 1.32(3) yes C25 . H251 . 0.932 no C26 . C27 . 1.42(2) yes C26 . H261 . 0.917 no C27 . C28 . 1.36(2) yes C27 . C30 . 1.39(2) yes C28 . O29 . 1.346(16) yes C30 . O31 . 1.207(19) yes C30 . H301 . 0.949 no C41 . O42 . 1.42(3) yes C41 . H412 . 0.971 no C41 . H413 . 0.958 no C41 . H411 . 0.963 no O42 . C43 . 1.57(3) yes C43 . C44 . 1.38(3) yes C43 . C48 . 1.30(3) yes C44 . C45 . 1.48(4) yes C44 . H441 . 0.929 no C45 . C46 . 1.28(3) yes C45 . H451 . 0.910 no C46 . C47 . 1.33(3) yes C46 . H461 . 0.924 no C47 . C48 . 1.45(3) yes C47 . C50 . 1.36(4) yes C48 . O49 . 1.36(2) yes C50 . O51 . 1.11(3) yes C50 . H501 . 0.860 no N61 . O62 . 1.224(17) yes N61 . O63 . 1.265(17) yes N61 . O64 . 1.232(15) yes N71 . O72 . 1.240(17) yes N71 . O73 . 1.195(19) yes N71 . O74 . 1.249(16) yes N81 . O82 . 1.252(16) yes N81 . O83 . 1.264(18) yes N81 . O84 . 1.186(15) yes N91 . O92 . 1.286(16) yes N91 . O93 . 1.246(17) yes N91 . O94 . 1.273(17) yes O101 . H1011 . 0.822 no O102 . H1021 . 0.946 no O111 . C112 . 1.213(18) yes C112 . O113 . 1.32(2) yes C112 . C114 . 1.52(2) yes C114 . C115 . 1.55(3) yes C114 . N118 . 1.455(18) yes C114 . H1141 . 0.973 no C115 . C116 . 1.45(3) yes C115 . C117 . 1.48(3) yes C115 . H1151 . 0.977 no C116 . H1161 . 0.980 no C116 . H1162 . 0.962 no C116 . H1163 . 0.960 no C117 . H1172 . 0.950 no C117 . H1173 . 0.951 no C117 . H1171 . 0.978 no N118 . H1181 . 0.952 no N118 . H1182 . 0.966 no O121 . C122 . 1.286(16) yes C122 . O123 . 1.203(15) yes C122 . C124 . 1.52(2) yes C124 . C125 . 1.54(4) yes C124 . N128 . 1.45(2) yes C124 . H1241 . 0.993 no C125 . C126 . 1.49(4) yes C125 . C127 . 1.39(3) yes C125 . H1251 . 0.972 no C126 . H1262 . 0.942 no C126 . H1263 . 0.941 no C126 . H1261 . 0.950 no C127 . H1272 . 0.989 no C127 . H1271 . 0.949 no C127 . H1273 . 0.963 no N128 . H1281 . 0.955 no N128 . H1282 . 0.964 no O131 . C132 . 1.40(3) yes O131 . H1311 . 0.857 no C132 . H1321 . 0.960 no C132 . H1322 . 0.961 no C132 . H1323 . 0.958 no C201 . O202 . 1.26(3) yes C201 . H2012 . 1.046 no C201 . H2013 . 0.976 no C201 . H2011 . 0.933 no O202 . C203 . 1.46(3) yes C203 . C204 . 1.40(3) yes C203 . C208 . 1.35(3) yes C204 . C205 . 1.36(4) yes C204 . H2041 . 0.922 no C205 . C206 . 1.34(3) yes C205 . H2051 . 0.931 no C206 . C207 . 1.43(2) yes C206 . H2061 . 0.937 no C207 . C208 . 1.41(3) yes C207 . C210 . 1.511(17) yes C208 . O209 . 1.356(19) yes C210 . O211 . 1.14(2) yes C210 . H2101 . 0.927 no C221 . O222 . 1.35(3) yes C221 . H2211 . 1.002 no C221 . H2213 . 0.946 no C221 . H2212 . 0.993 no O222 . C223 . 1.57(3) yes C223 . C224 . 1.30(3) yes C223 . C228 . 1.36(3) yes C224 . C225 . 1.39(3) yes C224 . H2241 . 0.926 no C225 . C226 . 1.36(4) yes C225 . H2251 . 0.932 no C226 . C227 . 1.49(3) yes C226 . H2261 . 0.903 no C227 . C228 . 1.45(3) yes C227 . C230 . 1.37(3) yes C228 . O229 . 1.34(2) yes C230 . O231 . 1.09(3) yes C230 . H2301 . 0.950 no C241 . O242 . 1.37(2) yes C241 . H2411 . 0.941 no C241 . H2413 . 0.976 no C241 . H2412 . 0.964 no O242 . C243 . 1.39(2) yes C243 . C244 . 1.35(3) yes C243 . C248 . 1.40(3) yes C244 . C245 . 1.48(3) yes C244 . H2441 . 0.951 no C245 . C246 . 1.29(3) yes C245 . H2451 . 0.913 no C246 . C247 . 1.43(3) yes C246 . H2461 . 0.926 no C247 . C248 . 1.45(2) yes C247 . C250 . 1.49(3) yes C248 . O249 . 1.34(2) yes C250 . O251 . 1.15(2) yes C250 . H2501 . 0.937 no N261 . O262 . 1.34(3) yes N261 . O263 . 1.23(2) yes N261 . O264 . 1.17(2) yes N271 . O272 . 1.293(18) yes N271 . O273 . 1.265(17) yes N271 . O274 . 1.183(15) yes N281 . O282 . 1.31(3) yes N281 . O283 . 1.18(3) yes N281 . O284 . 1.36(3) yes O291 . H2911 . 0.850 no O301 . H3011 . 0.904 no O302 . H3021 . 0.945 no O311 . C312 . 1.225(19) yes C312 . O313 . 1.231(18) yes C312 . C314 . 1.56(2) yes C314 . C315 . 1.59(3) yes C314 . N318 . 1.49(2) yes C314 . H3141 . 0.987 no C315 . C316 . 1.48(3) yes C315 . C317 . 1.52(3) yes C315 . H3151 . 0.992 no C316 . H3163 . 0.945 no C316 . H3162 . 0.974 no C316 . H3161 . 0.952 no C317 . H3173 . 0.973 no C317 . H3171 . 0.963 no C317 . H3172 . 0.949 no N318 . H3181 . 0.955 no N318 . H3182 . 0.971 no O321 . C322 . 1.17(2) yes C322 . O323 . 1.25(2) yes C322 . C324 . 1.47(3) yes C324 . C325 . 1.55(3) yes C324 . N328 . 1.46(3) yes C324 . H3241 . 0.970 no C325 . C326 . 1.43(4) yes C325 . C327 . 1.53(3) yes C325 . H3251 . 0.998 no C326 . H3262 . 0.949 no C326 . H3261 . 0.962 no C326 . H3263 . 0.961 no C327 . H3272 . 1.001 no C327 . H3273 . 0.938 no C327 . H3271 . 0.992 no N328 . H3281 . 0.968 no N328 . H3282 . 0.960 no O331 . H3312 . 0.873 no O331 . H3311 . 0.906 no 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 O123 1_655 Dy1 . O9 . 83.4(4) yes O123 1_655 Dy1 . O11 . 71.7(4) yes O9 . Dy1 . O11 . 75.9(4) yes O123 1_655 Dy1 . O42 . 71.6(5) yes O9 . Dy1 . O42 . 152.1(5) yes O11 . Dy1 . O42 . 84.5(5) yes O123 1_655 Dy1 . O49 . 107.8(4) yes O9 . Dy1 . O49 . 140.8(3) yes O11 . Dy1 . O49 . 143.2(5) yes O42 . Dy1 . O49 . 61.8(5) yes O123 1_655 Dy1 . O62 . 128.7(4) yes O9 . Dy1 . O62 . 125.9(4) yes O11 . Dy1 . O62 . 76.3(4) yes O42 . Dy1 . O62 . 66.3(4) yes O49 . Dy1 . O62 . 76.6(4) yes O123 1_655 Dy1 . O63 . 142.9(4) yes O9 . Dy1 . O63 . 78.3(3) yes O11 . Dy1 . O63 . 72.6(4) yes O42 . Dy1 . O63 . 114.7(4) yes O49 . Dy1 . O63 . 106.8(4) yes O123 1_655 Dy1 . O101 . 133.4(3) yes O9 . Dy1 . O101 . 73.0(3) yes O11 . Dy1 . O101 . 135.5(4) yes O42 . Dy1 . O101 . 133.8(5) yes O49 . Dy1 . O101 . 72.6(4) yes O123 1_655 Dy1 . O102 . 75.6(3) yes O9 . Dy1 . O102 . 74.9(4) yes O11 . Dy1 . O102 . 138.1(4) yes O42 . Dy1 . O102 . 109.3(4) yes O49 . Dy1 . O102 . 72.1(4) yes O62 . Dy1 . O63 . 49.3(4) yes O62 . Dy1 . O101 . 97.3(4) yes O63 . Dy1 . O101 . 70.6(3) yes O62 . Dy1 . O102 . 145.6(4) yes O63 . Dy1 . O102 . 128.6(3) yes O101 . Dy1 . O102 . 59.9(3) yes O22 . Dy2 . O29 . 63.0(4) yes O22 . Dy2 . O49 . 156.2(5) yes O29 . Dy2 . O49 . 140.4(4) yes O22 . Dy2 . O51 . 86.1(6) yes O29 . Dy2 . O51 . 142.3(5) yes O49 . Dy2 . O51 . 73.6(6) yes O22 . Dy2 . O72 . 82.2(4) yes O29 . Dy2 . O72 . 122.9(3) yes O49 . Dy2 . O72 . 79.0(4) yes O51 . Dy2 . O72 . 69.0(4) yes O22 . Dy2 . O73 . 68.9(4) yes O29 . Dy2 . O73 . 77.7(3) yes O49 . Dy2 . O73 . 107.1(4) yes O51 . Dy2 . O73 . 112.5(4) yes O72 . Dy2 . O73 . 46.9(4) yes O22 . Dy2 . O101 . 130.1(4) yes O29 . Dy2 . O101 . 73.4(3) yes O49 . Dy2 . O101 . 72.2(4) yes O51 . Dy2 . O101 . 118.9(4) yes O72 . Dy2 . O101 . 145.2(3) yes O22 . Dy2 . O102 . 123.5(4) yes O29 . Dy2 . O102 . 73.5(3) yes O49 . Dy2 . O102 . 72.4(4) yes O51 . Dy2 . O102 . 144.2(5) yes O72 . Dy2 . O102 . 93.6(3) yes O22 . Dy2 . O111 . 72.4(4) yes O29 . Dy2 . O111 . 79.5(4) yes O49 . Dy2 . O111 . 110.8(4) yes O51 . Dy2 . O111 . 70.2(5) yes O72 . Dy2 . O111 . 132.8(4) yes O73 . Dy2 . O101 . 125.2(3) yes O73 . Dy2 . O102 . 68.0(3) yes O101 . Dy2 . O102 . 59.6(3) yes O73 . Dy2 . O111 . 140.8(4) yes O101 . Dy2 . O111 . 76.9(3) yes O102 . Dy2 . O111 . 133.6(4) yes O2 . Dy3 . O9 . 63.2(4) yes O2 . Dy3 . O29 . 153.2(3) yes O9 . Dy3 . O29 . 141.0(4) yes O2 . Dy3 . O31 . 78.9(4) yes O9 . Dy3 . O31 . 141.9(4) yes O29 . Dy3 . O31 . 76.9(4) yes O2 . Dy3 . O82 . 69.1(4) yes O9 . Dy3 . O82 . 75.0(3) yes O29 . Dy3 . O82 . 121.2(3) yes O31 . Dy3 . O82 . 88.4(4) yes O2 . Dy3 . O83 . 109.2(4) yes O9 . Dy3 . O83 . 118.1(3) yes O29 . Dy3 . O83 . 72.5(4) yes O31 . Dy3 . O83 . 69.3(5) yes O82 . Dy3 . O83 . 49.2(4) yes O2 . Dy3 . O92 . 77.2(4) yes O9 . Dy3 . O92 . 104.0(3) yes O29 . Dy3 . O92 . 83.6(4) yes O31 . Dy3 . O92 . 69.3(4) yes O82 . Dy3 . O92 . 142.7(4) yes O2 . Dy3 . O101 . 120.0(3) yes O9 . Dy3 . O101 . 71.5(3) yes O29 . Dy3 . O101 . 73.0(3) yes O31 . Dy3 . O101 . 137.4(4) yes O82 . Dy3 . O101 . 133.1(3) yes O2 . Dy3 . O102 . 133.0(3) yes O9 . Dy3 . O102 . 74.6(3) yes O29 . Dy3 . O102 . 73.7(3) yes O31 . Dy3 . O102 . 137.3(4) yes O82 . Dy3 . O102 . 81.3(3) yes O83 . Dy3 . O92 . 135.8(4) yes O83 . Dy3 . O101 . 126.4(4) yes O92 . Dy3 . O101 . 78.0(3) yes O83 . Dy3 . O102 . 72.7(4) yes O92 . Dy3 . O102 . 135.3(4) yes O101 . Dy3 . O102 . 58.9(3) yes O323 1_655 Dy11 . O209 . 77.8(6) yes O323 1_655 Dy11 . O211 . 72.0(5) yes O209 . Dy11 . O211 . 79.3(6) yes O323 1_655 Dy11 . O242 . 75.8(6) yes O209 . Dy11 . O242 . 150.9(4) yes O211 . Dy11 . O242 . 81.1(5) yes O323 1_655 Dy11 . O249 . 114.0(4) yes O209 . Dy11 . O249 . 141.2(5) yes O211 . Dy11 . O249 . 139.1(6) yes O242 . Dy11 . O249 . 63.1(4) yes O323 1_655 Dy11 . O262 . 136.2(5) yes O209 . Dy11 . O262 . 76.1(6) yes O211 . Dy11 . O262 . 69.1(4) yes O242 . Dy11 . O262 . 116.3(5) yes O249 . Dy11 . O262 . 108.4(5) yes O323 1_655 Dy11 . O263 . 134.3(6) yes O209 . Dy11 . O263 . 125.0(5) yes O211 . Dy11 . O263 . 74.5(6) yes O242 . Dy11 . O263 . 69.0(5) yes O249 . Dy11 . O263 . 74.6(5) yes O323 1_655 Dy11 . O301 . 131.6(5) yes O209 . Dy11 . O301 . 72.8(4) yes O211 . Dy11 . O301 . 135.7(4) yes O242 . Dy11 . O301 . 135.2(4) yes O249 . Dy11 . O301 . 72.6(4) yes O323 1_655 Dy11 . O302 . 76.0(4) yes O209 . Dy11 . O302 . 75.0(4) yes O211 . Dy11 . O302 . 142.4(5) yes O242 . Dy11 . O302 . 109.8(4) yes O249 . Dy11 . O302 . 72.8(4) yes O262 . Dy11 . O263 . 49.6(6) yes O262 . Dy11 . O301 . 71.2(4) yes O263 . Dy11 . O301 . 94.1(4) yes O262 . Dy11 . O302 . 128.4(4) yes O263 . Dy11 . O302 . 143.1(4) yes O301 . Dy11 . O302 . 59.9(3) yes O222 . Dy12 . O229 . 62.9(5) yes O222 . Dy12 . O249 . 155.3(5) yes O229 . Dy12 . O249 . 140.0(4) yes O222 . Dy12 . O251 . 82.5(6) yes O229 . Dy12 . O251 . 145.2(5) yes O249 . Dy12 . O251 . 74.8(5) yes O222 . Dy12 . O272 . 65.5(5) yes O229 . Dy12 . O272 . 78.3(5) yes O249 . Dy12 . O272 . 120.2(4) yes O251 . Dy12 . O272 . 83.5(5) yes O222 . Dy12 . O273 . 110.6(4) yes O229 . Dy12 . O273 . 116.7(4) yes O249 . Dy12 . O273 . 70.6(4) yes O251 . Dy12 . O273 . 69.7(5) yes O272 . Dy12 . O273 . 49.6(4) yes O222 . Dy12 . O301 . 119.4(4) yes O229 . Dy12 . O301 . 72.7(4) yes O249 . Dy12 . O301 . 72.6(4) yes O251 . Dy12 . O301 . 134.0(5) yes O272 . Dy12 . O301 . 141.4(4) yes O222 . Dy12 . O302 . 130.7(5) yes O229 . Dy12 . O302 . 72.2(4) yes O249 . Dy12 . O302 . 73.8(4) yes O251 . Dy12 . O302 . 136.5(5) yes O272 . Dy12 . O302 . 87.0(4) yes O222 . Dy12 . O311 . 74.3(5) yes O229 . Dy12 . O311 . 101.8(5) yes O249 . Dy12 . O311 . 89.0(4) yes O251 . Dy12 . O311 . 70.9(4) yes O272 . Dy12 . O311 . 134.6(4) yes O273 . Dy12 . O301 . 125.7(4) yes O273 . Dy12 . O302 . 71.9(4) yes O301 . Dy12 . O302 . 60.3(3) yes O273 . Dy12 . O311 . 139.2(4) yes O301 . Dy12 . O311 . 77.0(3) yes O302 . Dy12 . O311 . 136.9(3) yes O202 . Dy13 . O209 . 62.1(6) yes O202 . Dy13 . O229 . 157.0(6) yes O209 . Dy13 . O229 . 140.9(5) yes O202 . Dy13 . O231 . 80.1(7) yes O209 . Dy13 . O231 . 141.8(5) yes O229 . Dy13 . O231 . 77.2(6) yes O202 . Dy13 . O282 . 94.1(7) yes O209 . Dy13 . O282 . 112.4(7) yes O229 . Dy13 . O282 . 76.4(7) yes O231 . Dy13 . O282 . 73.5(8) yes O202 . Dy13 . O283 . 62.9(8) yes O209 . Dy13 . O283 . 63.3(7) yes O229 . Dy13 . O283 . 120.5(7) yes O231 . Dy13 . O283 . 105.3(8) yes O282 . Dy13 . O283 . 50.1(8) yes O202 . Dy13 . O291 . 73.5(7) yes O209 . Dy13 . O291 . 89.1(8) yes O229 . Dy13 . O291 . 103.1(7) yes O231 . Dy13 . O291 . 74.4(8) yes O282 . Dy13 . O291 . 147.1(9) yes O202 . Dy13 . O301 . 127.1(5) yes O209 . Dy13 . O301 . 72.2(4) yes O229 . Dy13 . O301 . 72.3(4) yes O231 . Dy13 . O301 . 143.0(5) yes O282 . Dy13 . O301 . 79.4(7) yes O202 . Dy13 . O302 . 126.2(5) yes O209 . Dy13 . O302 . 75.8(4) yes O229 . Dy13 . O302 . 72.3(4) yes O231 . Dy13 . O302 . 128.9(5) yes O282 . Dy13 . O302 . 133.9(6) yes O283 . Dy13 . O291 . 135.5(9) yes O283 . Dy13 . O301 . 74.1(7) yes O291 . Dy13 . O301 . 132.4(6) yes O283 . Dy13 . O302 . 125.3(7) yes O291 . Dy13 . O302 . 73.9(6) yes O301 . Dy13 . O302 . 59.3(3) yes O113 . Cu1 . N118 . 84.3(4) yes O113 . Cu1 . O121 . 176.4(5) yes N118 . Cu1 . O121 . 97.0(4) yes O113 . Cu1 . N128 . 96.2(4) yes N118 . Cu1 . N128 . 163.3(7) yes O121 . Cu1 . N128 . 83.5(4) yes O113 . Cu1 . O131 . 87.7(5) yes N118 . Cu1 . O131 . 97.0(6) yes O121 . Cu1 . O131 . 88.9(5) yes N128 . Cu1 . O131 . 99.7(7) yes O313 . Cu11 . N318 . 84.9(5) yes O313 . Cu11 . O321 . 171.3(8) yes N318 . Cu11 . O321 . 94.8(7) yes O313 . Cu11 . N328 . 96.0(8) yes N318 . Cu11 . N328 . 169.0(11) yes O321 . Cu11 . N328 . 82.6(9) yes O313 . Cu11 . O331 . 96.1(7) yes N318 . Cu11 . O331 . 92.0(7) yes O321 . Cu11 . O331 . 92.6(8) yes N328 . Cu11 . O331 . 98.7(10) yes O2 . C1 . H11 . 108.5 no O2 . C1 . H12 . 110.6 no H11 . C1 . H12 . 109.9 no O2 . C1 . H13 . 108.6 no H11 . C1 . H13 . 109.1 no H12 . C1 . H13 . 110.1 no Dy3 . O2 . C1 . 124.3(11) yes Dy3 . O2 . C3 . 113.8(10) yes C1 . O2 . C3 . 120.6(14) yes O2 . C3 . C4 . 124.4(17) yes O2 . C3 . C8 . 114.6(13) yes C4 . C3 . C8 . 120.4(16) yes C3 . C4 . C5 . 118.3(18) yes C3 . C4 . H41 . 120.0 no C5 . C4 . H41 . 121.6 no C4 . C5 . C6 . 122(2) yes C4 . C5 . H51 . 116.7 no C6 . C5 . H51 . 121.7 no C5 . C6 . C7 . 123.2(18) yes C5 . C6 . H61 . 116.4 no C7 . C6 . H61 . 120.4 no C6 . C7 . C8 . 114.0(17) yes C6 . C7 . C10 . 116.8(16) yes C8 . C7 . C10 . 129.0(17) yes C7 . C8 . C3 . 122.2(15) yes C7 . C8 . O9 . 118.9(14) yes C3 . C8 . O9 . 118.9(13) yes C8 . O9 . Dy3 . 125.8(9) yes C8 . O9 . Dy1 . 134.9(9) yes Dy3 . O9 . Dy1 . 99.0(4) yes C7 . C10 . O11 . 127.4(18) yes C7 . C10 . H101 . 116.8 no O11 . C10 . H101 . 115.8 no Dy1 . O11 . C10 . 132.3(13) yes O22 . C21 . H213 . 108.8 no O22 . C21 . H211 . 109.9 no H213 . C21 . H211 . 110.0 no O22 . C21 . H212 . 108.9 no H213 . C21 . H212 . 109.4 no H211 . C21 . H212 . 109.7 no Dy2 . O22 . C21 . 126.4(14) yes Dy2 . O22 . C23 . 120.4(10) yes C21 . O22 . C23 . 113.1(16) yes O22 . C23 . C24 . 126.7(16) yes O22 . C23 . C28 . 111.1(14) yes C24 . C23 . C28 . 122.2(17) yes C23 . C24 . C25 . 118.0(18) yes C23 . C24 . H241 . 120.8 no C25 . C24 . H241 . 121.2 no C24 . C25 . C26 . 119.5(17) yes C24 . C25 . H251 . 120.6 no C26 . C25 . H251 . 119.9 no C25 . C26 . C27 . 121.1(19) yes C25 . C26 . H261 . 120.1 no C27 . C26 . H261 . 118.8 no C26 . C27 . C28 . 119.2(16) yes C26 . C27 . C30 . 114.6(17) yes C28 . C27 . C30 . 126.1(14) yes C27 . C28 . C23 . 120.0(13) yes C27 . C28 . O29 . 120.7(13) yes C23 . C28 . O29 . 119.4(14) yes C28 . O29 . Dy2 . 125.5(9) yes C28 . O29 . Dy3 . 134.9(9) yes Dy2 . O29 . Dy3 . 99.5(3) yes C27 . C30 . O31 . 133(2) yes C27 . C30 . H301 . 114.0 no O31 . C30 . H301 . 113.4 no Dy3 . O31 . C30 . 128.3(14) yes O42 . C41 . H412 . 108.3 no O42 . C41 . H413 . 111.5 no H412 . C41 . H413 . 108.9 no O42 . C41 . H411 . 110.3 no H412 . C41 . H411 . 108.5 no H413 . C41 . H411 . 109.3 no Dy1 . O42 . C41 . 128.8(19) yes Dy1 . O42 . C43 . 112.2(10) yes C41 . O42 . C43 . 118.6(20) yes O42 . C43 . C44 . 127(2) yes O42 . C43 . C48 . 111.0(18) yes C44 . C43 . C48 . 121(3) yes C43 . C44 . C45 . 115(2) yes C43 . C44 . H441 . 126.0 no C45 . C44 . H441 . 119.4 no C44 . C45 . C46 . 124(2) yes C44 . C45 . H451 . 118.2 no C46 . C45 . H451 . 118.0 no C45 . C46 . C47 . 119(3) yes C45 . C46 . H461 . 119.4 no C47 . C46 . H461 . 121.7 no C46 . C47 . C48 . 120(2) yes C46 . C47 . C50 . 117(3) yes C48 . C47 . C50 . 123(2) yes C47 . C48 . C43 . 120(2) yes C47 . C48 . O49 . 120.1(18) yes C43 . C48 . O49 . 120(2) yes C48 . O49 . Dy1 . 127.3(11) yes C48 . O49 . Dy2 . 133.6(12) yes Dy1 . O49 . Dy2 . 99.0(4) yes C47 . C50 . O51 . 133(3) yes C47 . C50 . H501 . 112.9 no O51 . C50 . H501 . 113.8 no Dy2 . O51 . C50 . 133(2) yes O62 . N61 . O63 . 116.1(11) yes O62 . N61 . O64 . 123.8(15) yes O63 . N61 . O64 . 120.0(13) yes Dy1 . O62 . N61 . 101.1(9) yes Dy1 . O63 . N61 . 93.5(7) yes O72 . N71 . O73 . 116.2(12) yes O72 . N71 . O74 . 120.3(15) yes O73 . N71 . O74 . 123.5(15) yes Dy2 . O72 . N71 . 104.8(9) yes Dy2 . O73 . N71 . 92.1(8) yes O82 . N81 . O83 . 111.9(11) yes O82 . N81 . O84 . 126.4(15) yes O83 . N81 . O84 . 121.7(14) yes Dy3 . O82 . N81 . 101.7(9) yes Dy3 . O83 . N81 . 97.1(8) yes O92 . N91 . O93 . 120.3(12) yes O92 . N91 . O94 . 117.3(14) yes O93 . N91 . O94 . 122.1(13) yes Dy3 . O92 . N91 . 126.0(9) yes Dy3 . O101 . Dy2 . 96.7(3) yes Dy3 . O101 . Dy1 . 97.3(3) yes Dy2 . O101 . Dy1 . 99.4(3) yes Dy3 . O101 . H1011 . 120.9 no Dy2 . O101 . H1011 . 117.1 no Dy1 . O101 . H1011 . 120.6 no Dy3 . O102 . Dy1 . 96.7(3) yes Dy3 . O102 . Dy2 . 97.1(3) yes Dy1 . O102 . Dy2 . 97.9(3) yes Dy3 . O102 . H1021 . 120.0 no Dy1 . O102 . H1021 . 120.1 no Dy2 . O102 . H1021 . 119.8 no Dy2 . O111 . C112 . 141.0(10) yes O111 . C112 . O113 . 123.2(14) yes O111 . C112 . C114 . 120.8(15) yes O113 . C112 . C114 . 116.0(13) yes C112 . O113 . Cu1 . 115.1(9) yes C112 . C114 . C115 . 110.8(13) yes C112 . C114 . N118 . 110.0(13) yes C115 . C114 . N118 . 117.0(16) yes C112 . C114 . H1141 . 105.9 no C115 . C114 . H1141 . 107.7 no N118 . C114 . H1141 . 104.7 no C114 . C115 . C116 . 110.7(16) yes C114 . C115 . C117 . 109.6(16) yes C116 . C115 . C117 . 112(2) yes C114 . C115 . H1151 . 108.4 no C116 . C115 . H1151 . 106.3 no C117 . C115 . H1151 . 109.2 no C115 . C116 . H1161 . 109.0 no C115 . C116 . H1162 . 109.3 no H1161 . C116 . H1162 . 109.1 no C115 . C116 . H1163 . 108.9 no H1161 . C116 . H1163 . 109.3 no H1162 . C116 . H1163 . 111.1 no C115 . C117 . H1172 . 109.8 no C115 . C117 . H1173 . 108.6 no H1172 . C117 . H1173 . 111.0 no C115 . C117 . H1171 . 109.5 no H1172 . C117 . H1171 . 109.0 no H1173 . C117 . H1171 . 108.9 no C114 . N118 . Cu1 . 111.5(10) yes C114 . N118 . H1181 . 109.8 no Cu1 . N118 . H1181 . 109.8 no C114 . N118 . H1182 . 108.6 no Cu1 . N118 . H1182 . 109.1 no H1181 . N118 . H1182 . 108.0 no Cu1 . O121 . C122 . 114.6(8) yes O121 . C122 . O123 . 125.7(13) yes O121 . C122 . C124 . 116.3(12) yes O123 . C122 . C124 . 117.9(14) yes Dy1 1_455 O123 . C122 . 143.9(10) yes C122 . C124 . C125 . 112.2(17) yes C122 . C124 . N128 . 110.7(14) yes C125 . C124 . N128 . 111(2) yes C122 . C124 . H1241 . 107.6 no C125 . C124 . H1241 . 107.1 no N128 . C124 . H1241 . 108.5 no C124 . C125 . C126 . 114(2) yes C124 . C125 . C127 . 112(2) yes C126 . C125 . C127 . 117(3) yes C124 . C125 . H1251 . 103.9 no C126 . C125 . H1251 . 103.9 no C127 . C125 . H1251 . 104.5 no C125 . C126 . H1262 . 107.0 no C125 . C126 . H1263 . 107.5 no H1262 . C126 . H1263 . 111.8 no C125 . C126 . H1261 . 107.5 no H1262 . C126 . H1261 . 111.2 no H1263 . C126 . H1261 . 111.6 no C125 . C127 . H1272 . 108.5 no C125 . C127 . H1271 . 111.6 no H1272 . C127 . H1271 . 108.3 no C125 . C127 . H1273 . 109.9 no H1272 . C127 . H1273 . 107.2 no H1271 . C127 . H1273 . 111.2 no C124 . N128 . Cu1 . 109.6(10) yes C124 . N128 . H1281 . 110.1 no Cu1 . N128 . H1281 . 110.3 no C124 . N128 . H1282 . 109.2 no Cu1 . N128 . H1282 . 109.8 no H1281 . N128 . H1282 . 107.9 no Cu1 . O131 . C132 . 128.7(13) yes Cu1 . O131 . H1311 . 87.2 no C132 . O131 . H1311 . 127.5 no O131 . C132 . H1321 . 109.8 no O131 . C132 . H1322 . 109.5 no H1321 . C132 . H1322 . 108.7 no O131 . C132 . H1323 . 110.9 no H1321 . C132 . H1323 . 108.9 no H1322 . C132 . H1323 . 109.1 no O202 . C201 . H2012 . 105.1 no O202 . C201 . H2013 . 112.0 no H2012 . C201 . H2013 . 103.0 no O202 . C201 . H2011 . 117.0 no H2012 . C201 . H2011 . 106.0 no H2013 . C201 . H2011 . 112.3 no Dy13 . O202 . C201 . 133.8(19) yes Dy13 . O202 . C203 . 120.0(15) yes C201 . O202 . C203 . 105.8(20) yes O202 . C203 . C204 . 129(3) yes O202 . C203 . C208 . 110.1(18) yes C204 . C203 . C208 . 120(3) yes C203 . C204 . C205 . 119(3) yes C203 . C204 . H2041 . 121.7 no C205 . C204 . H2041 . 118.9 no C204 . C205 . C206 . 122.3(19) yes C204 . C205 . H2051 . 119.0 no C206 . C205 . H2051 . 118.7 no C205 . C206 . C207 . 120(2) yes C205 . C206 . H2061 . 121.9 no C207 . C206 . H2061 . 118.6 no C206 . C207 . C208 . 117.4(19) yes C206 . C207 . C210 . 111.9(19) yes C208 . C207 . C210 . 130.6(16) yes C207 . C208 . C203 . 120.9(17) yes C207 . C208 . O209 . 121.1(18) yes C203 . C208 . O209 . 118(2) yes C208 . O209 . Dy11 . 130.3(14) yes C208 . O209 . Dy13 . 129.4(14) yes Dy11 . O209 . Dy13 . 99.1(4) yes C207 . C210 . O211 . 123.7(19) yes C207 . C210 . H2101 . 118.2 no O211 . C210 . H2101 . 118.1 no Dy11 . O211 . C210 . 133.1(17) yes O222 . C221 . H2211 . 110.3 no O222 . C221 . H2213 . 112.8 no H2211 . C221 . H2213 . 108.9 no O222 . C221 . H2212 . 109.7 no H2211 . C221 . H2212 . 105.5 no H2213 . C221 . H2212 . 109.4 no Dy12 . O222 . C221 . 130.4(17) yes Dy12 . O222 . C223 . 117.6(11) yes C221 . O222 . C223 . 111.6(19) yes O222 . C223 . C224 . 126.1(20) yes O222 . C223 . C228 . 107.9(18) yes C224 . C223 . C228 . 126(2) yes C223 . C224 . C225 . 120(2) yes C223 . C224 . H2241 . 122.5 no C225 . C224 . H2241 . 117.1 no C224 . C225 . C226 . 119.6(20) yes C224 . C225 . H2251 . 122.4 no C226 . C225 . H2251 . 118.0 no C225 . C226 . C227 . 121(3) yes C225 . C226 . H2261 . 118.5 no C227 . C226 . H2261 . 120.6 no C226 . C227 . C228 . 115(2) yes C226 . C227 . C230 . 123(2) yes C228 . C227 . C230 . 122(2) yes C227 . C228 . C223 . 117.8(18) yes C227 . C228 . O229 . 121.8(18) yes C223 . C228 . O229 . 120.4(19) yes C228 . O229 . Dy12 . 127.9(12) yes C228 . O229 . Dy13 . 132.0(13) yes Dy12 . O229 . Dy13 . 99.8(5) yes C227 . C230 . O231 . 137(3) yes C227 . C230 . H2301 . 113.7 no O231 . C230 . H2301 . 109.7 no Dy13 . O231 . C230 . 130(2) yes O242 . C241 . H2411 . 111.1 no O242 . C241 . H2413 . 108.9 no H2411 . C241 . H2413 . 109.5 no O242 . C241 . H2412 . 108.6 no H2411 . C241 . H2412 . 110.8 no H2413 . C241 . H2412 . 107.9 no Dy11 . O242 . C241 . 128.7(15) yes Dy11 . O242 . C243 . 120.8(11) yes C241 . O242 . C243 . 110.2(18) yes O242 . C243 . C244 . 127.5(18) yes O242 . C243 . C248 . 108.7(15) yes C244 . C243 . C248 . 123.8(19) yes C243 . C244 . C245 . 118.8(20) yes C243 . C244 . H2441 . 121.3 no C245 . C244 . H2441 . 120.0 no C244 . C245 . C246 . 118.7(19) yes C244 . C245 . H2451 . 122.8 no C246 . C245 . H2451 . 118.5 no C245 . C246 . C247 . 123.3(19) yes C245 . C246 . H2461 . 120.2 no C247 . C246 . H2461 . 116.4 no C246 . C247 . C248 . 118.4(18) yes C246 . C247 . C250 . 115.8(17) yes C248 . C247 . C250 . 125.5(18) yes C247 . C248 . C243 . 116.2(16) yes C247 . C248 . O249 . 121.0(17) yes C243 . C248 . O249 . 122.5(17) yes C248 . O249 . Dy11 . 124.8(11) yes C248 . O249 . Dy12 . 131.2(11) yes Dy11 . O249 . Dy12 . 98.8(5) yes C247 . C250 . O251 . 122(2) yes C247 . C250 . H2501 . 119.3 no O251 . C250 . H2501 . 119.1 no Dy12 . O251 . C250 . 138.6(18) yes O262 . N261 . O263 . 112.4(18) yes O262 . N261 . O264 . 122(2) yes O263 . N261 . O264 . 125(3) yes Dy11 . O262 . N261 . 94.7(10) yes Dy11 . O263 . N261 . 103.3(17) yes O272 . N271 . O273 . 115.9(12) yes O272 . N271 . O274 . 124.0(14) yes O273 . N271 . O274 . 120.1(15) yes Dy12 . O272 . N271 . 102.0(9) yes Dy12 . O273 . N271 . 92.4(9) yes O282 . N281 . O283 . 120(2) yes O282 . N281 . O284 . 120(2) yes O283 . N281 . O284 . 120(3) yes Dy13 . O282 . N281 . 96.2(11) yes Dy13 . O283 . N281 . 92.8(11) yes Dy13 . O291 . H2911 . 146.4 no Dy13 . O301 . Dy12 . 98.2(4) yes Dy13 . O301 . Dy11 . 97.1(3) yes Dy12 . O301 . Dy11 . 99.0(4) yes Dy13 . O301 . H3011 . 112.1 no Dy12 . O301 . H3011 . 134.5 no Dy11 . O301 . H3011 . 109.6 no Dy11 . O302 . Dy13 . 95.2(3) yes Dy11 . O302 . Dy12 . 96.4(4) yes Dy13 . O302 . Dy12 . 97.8(3) yes Dy11 . O302 . H3021 . 120.8 no Dy13 . O302 . H3021 . 120.7 no Dy12 . O302 . H3021 . 120.1 no Dy12 . O311 . C312 . 142.4(10) yes O311 . C312 . O313 . 128.2(15) yes O311 . C312 . C314 . 115.7(14) yes O313 . C312 . C314 . 116.0(15) yes C312 . O313 . Cu11 . 116.2(10) yes C312 . C314 . C315 . 111.8(14) yes C312 . C314 . N318 . 109.6(13) yes C315 . C314 . N318 . 113.7(19) yes C312 . C314 . H3141 . 107.1 no C315 . C314 . H3141 . 107.3 no N318 . C314 . H3141 . 107.0 no C314 . C315 . C316 . 108.5(19) yes C314 . C315 . C317 . 112.6(17) yes C316 . C315 . C317 . 108(2) yes C314 . C315 . H3151 . 108.8 no C316 . C315 . H3151 . 109.6 no C317 . C315 . H3151 . 109.2 no C315 . C316 . H3163 . 109.6 no C315 . C316 . H3162 . 108.5 no H3163 . C316 . H3162 . 109.2 no C315 . C316 . H3161 . 109.3 no H3163 . C316 . H3161 . 111.5 no H3162 . C316 . H3161 . 108.7 no C315 . C317 . H3173 . 107.9 no C315 . C317 . H3171 . 109.8 no H3173 . C317 . H3171 . 108.6 no C315 . C317 . H3172 . 109.9 no H3173 . C317 . H3172 . 110.1 no H3171 . C317 . H3172 . 110.5 no C314 . N318 . Cu11 . 109.5(12) yes C314 . N318 . H3181 . 110.3 no Cu11 . N318 . H3181 . 110.6 no C314 . N318 . H3182 . 109.4 no Cu11 . N318 . H3182 . 109.7 no H3181 . N318 . H3182 . 107.3 no Cu11 . O321 . C322 . 115.2(16) yes O321 . C322 . O323 . 122(2) yes O321 . C322 . C324 . 119.8(18) yes O323 . C322 . C324 . 117.8(19) yes Dy11 1_455 O323 . C322 . 137.9(12) yes C322 . C324 . C325 . 112.6(19) yes C322 . C324 . N328 . 110.1(17) yes C325 . C324 . N328 . 111.7(17) yes C322 . C324 . H3241 . 108.2 no C325 . C324 . H3241 . 107.0 no N328 . C324 . H3241 . 106.9 no C324 . C325 . C326 . 116(2) yes C324 . C325 . C327 . 114(2) yes C326 . C325 . C327 . 112(2) yes C324 . C325 . H3251 . 104.6 no C326 . C325 . H3251 . 105.8 no C327 . C325 . H3251 . 103.1 no C325 . C326 . H3262 . 109.9 no C325 . C326 . H3261 . 108.0 no H3262 . C326 . H3261 . 110.5 no C325 . C326 . H3263 . 108.5 no H3262 . C326 . H3263 . 110.4 no H3261 . C326 . H3263 . 109.5 no C325 . C327 . H3272 . 106.5 no C325 . C327 . H3273 . 111.5 no H3272 . C327 . H3273 . 112.1 no C325 . C327 . H3271 . 105.2 no H3272 . C327 . H3271 . 107.9 no H3273 . C327 . H3271 . 113.2 no C324 . N328 . Cu11 . 108.9(13) yes C324 . N328 . H3281 . 109.8 no Cu11 . N328 . H3281 . 110.1 no C324 . N328 . H3282 . 110.4 no Cu11 . N328 . H3282 . 110.5 no H3281 . N328 . H3282 . 107.1 no Cu11 . O331 . H3312 . 79.9 no Cu11 . O331 . H3311 . 131.4 no H3312 . O331 . H3311 . 138.1 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C1 . H11 . O31 . 130.3 0.9603 2.60 3.30(3) yes C4 . H41 . O72 2_555 159.0 0.92769 2.49 3.37(3) yes C127 . H1273 . C204 2_555 141.5 0.9627 2.56 3.37(3) yes C205 . H2051 . O93 2_545 144.9 0.9312 2.59 3.39(3) yes C224 . H2241 . O83 2_544 148.6 0.9256 2.51 3.34(3) yes C201 . H2012 . O231 . 128.6 1.04616 2.55 3.30(3) yes O301 . H3011 . O313 . 126.3 0.9035 2.268 2.90(3) yes O101 . H1011 . O113 . 150.6 0.8224 2.004 2.75(3) yes O102 . H1021 . O121 1_655 145.2 0.9464 1.924 2.75(3) yes O302 . H3021 . O321 1_655 127.8 0.9454 2.56 3.23(3) yes N318 . H3181 . O273 1_455 159.2 0.955 2.520 3.43(3) yes N318 . H3181 . O274 1_455 147.4 0.955 2.350 3.20(3) yes N328 . H3281 . O284 . 176.7 0.97 2.42 3.39(3) yes N328 . H3282 . O264 . 147.3 0.96 2.298 3.15(3) yes N118 . H1181 . O73 1_455 161.6 0.952 2.406 3.32(3) yes N118 . H1181 . O74 1_455 145.3 0.952 2.430 3.26(3) yes N128 . H1281 . O63 . 137.9 0.955 2.475 3.25(3) yes N128 . H1281 . O64 . 161.8 0.955 2.319 3.24(3) yes N128 . H1282 . O93 . 133.5 0.964 2.366 3.11(3) yes _iucr_refine_instruction_details_constraints ; # # Punched on 15/10/10 at 16:05:50 # #LIST 12 BLOCK SCALE X'S, U'S CONT ENANTIO RIDE C ( 1,X'S) H ( 11,X'S) H ( 12,X'S) H ( 13,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 5,X'S) H ( 51,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 21,X'S) H ( 213,X'S) H ( 211,X'S) H ( 212,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 25,X'S) H ( 251,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 30,X'S) H ( 301,X'S) RIDE C ( 41,X'S) H ( 412,X'S) H ( 413,X'S) H ( 411,X'S) RIDE C ( 44,X'S) H ( 441,X'S) RIDE C ( 45,X'S) H ( 451,X'S) RIDE C ( 46,X'S) H ( 461,X'S) RIDE C ( 50,X'S) H ( 501,X'S) RIDE O ( 101,X'S) H (1011,X'S) RIDE O ( 102,X'S) H (1021,X'S) RIDE C ( 114,X'S) H (1141,X'S) RIDE C ( 115,X'S) H (1151,X'S) RIDE C ( 116,X'S) H (1161,X'S) H (1162,X'S) H (1163,X'S) RIDE C ( 117,X'S) H (1172,X'S) H (1173,X'S) H (1171,X'S) RIDE C ( 124,X'S) H (1241,X'S) RIDE C ( 125,X'S) H (1251,X'S) RIDE C ( 126,X'S) H (1262,X'S) H (1263,X'S) H (1261,X'S) RIDE C ( 127,X'S) H (1272,X'S) H (1271,X'S) H (1273,X'S) RIDE O ( 131,X'S) H (1311,X'S) RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S) RIDE C ( 201,X'S) H (2012,X'S) H (2013,X'S) H (2011,X'S) RIDE C ( 204,X'S) H (2041,X'S) RIDE C ( 205,X'S) H (2051,X'S) RIDE C ( 206,X'S) H (2061,X'S) RIDE C ( 210,X'S) H (2101,X'S) RIDE C ( 221,X'S) H (2211,X'S) H (2213,X'S) H (2212,X'S) RIDE C ( 224,X'S) H (2241,X'S) RIDE C ( 225,X'S) H (2251,X'S) RIDE C ( 226,X'S) H (2261,X'S) RIDE C ( 230,X'S) H (2301,X'S) RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S) RIDE C ( 244,X'S) H (2441,X'S) RIDE C ( 245,X'S) H (2451,X'S) RIDE C ( 246,X'S) H (2461,X'S) RIDE C ( 250,X'S) H (2501,X'S) RIDE O ( 291,X'S) H (2911,X'S) RIDE O ( 301,X'S) H (3011,X'S) RIDE O ( 302,X'S) H (3021,X'S) RIDE C ( 314,X'S) H (3141,X'S) RIDE C ( 315,X'S) H (3151,X'S) RIDE C ( 316,X'S) H (3163,X'S) H (3162,X'S) H (3161,X'S) RIDE C ( 317,X'S) H (3173,X'S) H (3171,X'S) H (3172,X'S) RIDE C ( 324,X'S) H (3241,X'S) RIDE C ( 325,X'S) H (3251,X'S) RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S) RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S) RIDE O ( 331,X'S) H (3312,X'S) H (3311,X'S) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 15/10/10 at 16:05:50 # #LIST 16 NO DISTANCE 1.500000 , 0.020000 = C(207) TO C(210) ANGLE 120.000000 , 0.200000 = O(284) TO N(281) TO O(283) ANGLE 120.000000 , 0.200000 = O(282) TO N(281) TO O(283) DISTANCE 2.400000 , 0.020000 = CU(11) TO O(331) U(IJ)'S 0.0, 0.010000 = C(5) TO C(6) U(IJ)'S 0.0, 0.010000 = C(6) TO C(7) U(IJ)'S 0.0, 0.010000 = C(8) TO O(9) U(IJ)'S 0.0, 0.010000 = C(10) TO O(11) U(IJ)'S 0.0, 0.010000 = C(21) TO O(22) U(IJ)'S 0.0, 0.010000 = C(24) TO C(25) U(IJ)'S 0.0, 0.010000 = C(27) TO C(28) U(IJ)'S 0.0, 0.010000 = C(28) TO O(29) U(IJ)'S 0.0, 0.010000 = O(42) TO C(43) U(IJ)'S 0.0, 0.010000 = C(43) TO C(44) U(IJ)'S 0.0, 0.010000 = C(44) TO C(45) U(IJ)'S 0.0, 0.010000 = C(45) TO C(46) U(IJ)'S 0.0, 0.010000 = C(46) TO C(47) U(IJ)'S 0.0, 0.010000 = C(47) TO C(48) U(IJ)'S 0.0, 0.010000 = C(48) TO O(49) U(IJ)'S 0.0, 0.010000 = C(50) TO O(51) U(IJ)'S 0.0, 0.010000 = N(71) TO O(72) U(IJ)'S 0.0, 0.010000 = N(91) TO O(92) U(IJ)'S 0.0, 0.010000 = O(111) TO C(112) U(IJ)'S 0.0, 0.010000 = C(124) TO C(125) U(IJ)'S 0.0, 0.010000 = C(125) TO C(126) U(IJ)'S 0.0, 0.010000 = C(126) TO C(127) U(IJ)'S 0.0, 0.010000 = C(201) TO O(202) U(IJ)'S 0.0, 0.010000 = O(202) TO C(203) U(IJ)'S 0.0, 0.010000 = C(203) TO C(204) U(IJ)'S 0.0, 0.010000 = C(204) TO C(205) U(IJ)'S 0.0, 0.010000 = C(207) TO C(208) U(IJ)'S 0.0, 0.010000 = C(210) TO O(211) U(IJ)'S 0.0, 0.010000 = C(221) TO O(222) U(IJ)'S 0.0, 0.010000 = C(225) TO C(226) U(IJ)'S 0.0, 0.010000 = C(230) TO O(231) U(IJ)'S 0.0, 0.010000 = O(242) TO C(243) U(IJ)'S 0.0, 0.010000 = C(245) TO C(246) U(IJ)'S 0.0, 0.010000 = C(246) TO C(247) U(IJ)'S 0.0, 0.010000 = C(248) TO O(249) U(IJ)'S 0.0, 0.010000 = N(261) TO O(262) U(IJ)'S 0.0, 0.010000 = O(263) TO O(264) U(IJ)'S 0.0, 0.010000 = N(281) TO O(282) U(IJ)'S 0.0, 0.010000 = O(282) TO O(283) U(IJ)'S 0.0, 0.010000 = O(283) TO O(284) U(IJ)'S 0.0, 0.010000 = O(321) TO C(322) U(IJ)'S 0.0, 0.010000 = C(322) TO O(323) U(IJ)'S 0.0, 0.010000 = C(327) TO N(328) U(IJ)'S 0.0, 0.010000 = N(328) TO O(331) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; # Attachment 'web_deposit_cif_file_3_Pilet_1305298422.publication-GN70-CuY3.cif' data_2a _database_code_depnum_ccdc_archive 'CCDC 825782' #TrackingRef 'web_deposit_cif_file_3_Pilet_1305298422.publication-GN70-CuY3.cif' _audit_creation_date 11-05-13 _audit_creation_method CRYSTALS_ver_14.11 _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 11.36 _cell_length_b 24.00 _cell_length_c 20.66 _cell_angle_alpha 90 _cell_angle_beta 101.98799(10) _cell_angle_gamma 90 _cell_volume 5508.6445(19) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21 1 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z 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' 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' 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' 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 2 # Given Formula = C69 H85 Cu2 N11 O54 Y6 # Dc = 1.56 Fooo = 2616.00 Mu = 35.94 M = 2593.00 # Found Formula = C69 H93 Cu2 N11 O54 Y6 # Dc = 1.57 FOOO = 2616.00 Mu = 35.94 M = 2601.07 _chemical_formula_sum 'C69 H93 Cu2 N11 O54 Y6' _chemical_formula_moiety 'C69 H93 Cu2 N11 O54 Y6' _chemical_compound_source ? _chemical_formula_weight 2601.07 _cell_measurement_reflns_used 10645 _cell_measurement_theta_min 3 _cell_measurement_theta_max 29 _cell_measurement_temperature 110 _exptl_crystal_description prismatic _exptl_crystal_colour blue _exptl_crystal_size_min 0.192 _exptl_crystal_size_mid 0.306 _exptl_crystal_size_max 0.396 _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 2616 _exptl_absorpt_coefficient_mu 3.594 # Sheldrick geometric approximatio 0.33 0.50 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Analytical Absorption (De Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_min 0.30 _exptl_absorpt_correction_T_max 0.50 _diffrn_measurement_device_type 'Oxford Diffraction XCALIBUR' _diffrn_measurement_device Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method \w/2\q # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'Xcalibur, (Oxford Diffraction, 2002)' _computing_cell_refinement 'CrysAlis RED, (Oxford Diffraction, 2002)' _computing_data_reduction 'CrysAlis RED, (Oxford Diffraction, 2002)' _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 110 _diffrn_reflns_number 30201 _reflns_number_total 20758 _diffrn_reflns_av_R_equivalents 0.092 # Number of reflections without Friedels Law is 20758 # Number of reflections with Friedels Law is 13436 # Theoretical number of reflections is about 11075 _diffrn_reflns_theta_min 3.395 _diffrn_reflns_theta_max 29.297 _diffrn_measured_fraction_theta_max 0.849 _diffrn_reflns_theta_full 26.178 _diffrn_measured_fraction_theta_full 0.997 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _reflns_limit_h_min -15 _reflns_limit_h_max 14 _reflns_limit_k_min -30 _reflns_limit_k_max 28 _reflns_limit_l_min 0 _reflns_limit_l_max 27 _oxford_diffrn_Wilson_B_factor 2.96 _oxford_diffrn_Wilson_scale 0.49 _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 1.88 # 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>3.0\s(I) _refine_ls_number_reflns 5940 _refine_ls_number_restraints 12 _refine_ls_number_parameters 562 _oxford_refine_ls_R_factor_ref 0.0889 _refine_ls_wR_factor_ref 0.1004 _refine_ls_goodness_of_fit_ref 1.1358 _refine_ls_shift/su_max 0.0093063 _refine_ls_shift/su_mean 0.0001527 # The values computed from all data _oxford_reflns_number_all 20728 _refine_ls_R_factor_all 0.2348 _refine_ls_wR_factor_all 0.1178 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 8274 _refine_ls_R_factor_gt 0.1076 _refine_ls_wR_factor_gt 0.1011 _refine_ls_abs_structure_Flack 1.015(18) _refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs' # 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 ad _refine_ls_structure_factor_coef F _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: 10.5 -6.01 6.88 ; # 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. De Meulenaer, J. & Tompa, H. (1965). Acta Cryst. 19, 1014. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Oxford Diffraction, (2002). CrysAlis RED. Oxford Diffraction, (2002). Xcalibur User Manual. 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 Y1 Y 0.0201(2) 0.35860(16) -0.09475(14) 0.0333(7) 1.0000 Uiso . . . . . . Y2 Y 0.1242(2) 0.41212(16) 0.06744(14) 0.0352(8) 1.0000 Uiso . U . . . . Y3 Y 0.0961(2) 0.26742(15) 0.04107(14) 0.0323(7) 1.0000 Uiso . . . . . . Y11 Y -0.0722(2) 0.55324(16) 0.44275(14) 0.0388(8) 1.0000 Uiso . . . . . . Y12 Y 0.0198(2) 0.61107(16) 0.60297(14) 0.0380(8) 1.0000 Uiso . . . . . . Y13 Y -0.0636(3) 0.69888(17) 0.46277(17) 0.0506(9) 1.0000 Uiso . U . . . . Cu1 Cu 0.5745(3) 0.35653(18) -0.00221(17) 0.0424(9) 1.0000 Uiso . . . . . . Cu11 Cu 0.4687(3) 0.5724(2) 0.50881(19) 0.0546(11) 1.0000 Uiso . . . . . . C1 C 0.165(3) 0.1272(14) 0.0149(15) 0.053(8) 1.0000 Uiso . . . . . . O2 O 0.0990(18) 0.1712(9) -0.0099(10) 0.058(6) 1.0000 Uiso . . . . . . C3 C 0.034(2) 0.1652(13) -0.0823(14) 0.040(8) 1.0000 Uiso . . . . . . C4 C -0.001(2) 0.1155(15) -0.1159(14) 0.049(8) 1.0000 Uiso . . . . . . C5 C -0.064(3) 0.1212(17) -0.1837(17) 0.063(9) 1.0000 Uiso . . . . . . C6 C -0.084(3) 0.1696(14) -0.2107(16) 0.049(8) 1.0000 Uiso . . . . . . C7 C -0.049(2) 0.2215(12) -0.1784(14) 0.032(5) 1.0000 Uiso . . . . . . C8 C 0.006(2) 0.2190(12) -0.1090(14) 0.032(5) 1.0000 Uiso . . . . . . O9 O 0.0343(15) 0.2620(9) -0.0741(9) 0.040(5) 1.0000 Uiso . . . . . . C10 C -0.060(3) 0.2720(15) -0.2091(17) 0.055(9) 1.0000 Uiso . . . . . . O11 O -0.0450(19) 0.3198(11) -0.2013(11) 0.065(6) 1.0000 Uiso . . . . . . C21 C 0.165(4) 0.467(2) 0.230(2) 0.104(14) 1.0000 Uiso . U . . . . O22 O 0.1833(19) 0.4232(10) 0.1926(11) 0.066(6) 1.0000 Uiso . U . . . . C23 C 0.217(2) 0.3733(13) 0.2306(15) 0.043(8) 1.0000 Uiso . . . . . . C24 C 0.261(3) 0.3700(16) 0.2985(17) 0.063(10) 1.0000 Uiso . U . . . . C25 C 0.292(3) 0.3182(14) 0.3294(16) 0.051(9) 1.0000 Uiso . U . . . . C26 C 0.271(3) 0.2716(16) 0.2975(15) 0.054(8) 1.0000 Uiso . . . . . . C27 C 0.222(2) 0.2730(14) 0.2237(14) 0.042(6) 1.0000 Uiso . . . . . . C28 C 0.200(2) 0.3251(13) 0.1936(15) 0.042(6) 1.0000 Uiso . . . . . . O29 O 0.1593(15) 0.3283(8) 0.1259(9) 0.039(5) 1.0000 Uiso . . . . . . C30 C 0.200(3) 0.2225(15) 0.1963(17) 0.057(9) 1.0000 Uiso . . . . . . O31 O 0.1548(18) 0.2111(10) 0.1342(11) 0.062(6) 1.0000 Uiso . . . . . . C41 C -0.188(4) 0.447(2) -0.203(2) 0.122(17) 1.0000 Uiso . U . . . . O42 O -0.0849(18) 0.4510(9) -0.1533(10) 0.057(6) 1.0000 Uiso . U . . . . C43 C -0.036(3) 0.5003(14) -0.1274(16) 0.050(8) 1.0000 Uiso . U . . . . C44 C -0.045(3) 0.5568(17) -0.1562(19) 0.077(11) 1.0000 Uiso . U . . . . C45 C 0.031(3) 0.6032(17) -0.1235(19) 0.076(11) 1.0000 Uiso . U . . . . C46 C 0.102(4) 0.5929(18) -0.064(2) 0.090(13) 1.0000 Uiso . U . . . . C47 C 0.109(3) 0.5405(16) -0.0316(17) 0.062(10) 1.0000 Uiso . U . . . . C48 C 0.040(3) 0.4968(14) -0.0698(16) 0.047(5) 1.0000 Uiso . . . . . . O49 O 0.0562(16) 0.4449(9) -0.0401(10) 0.047(5) 1.0000 Uiso . . . . . . C50 C 0.185(3) 0.537(2) 0.032(2) 0.086(13) 1.0000 Uiso . U . . . . O51 O 0.199(2) 0.5049(11) 0.0692(13) 0.074(7) 1.0000 Uiso . U . . . . N61 N 0.212(2) 0.3790(12) -0.1651(14) 0.056(8) 1.0000 Uiso . . . . . . O62 O 0.1343(19) 0.4152(11) -0.1614(11) 0.069(6) 1.0000 Uiso . . . . . . O63 O 0.2144(17) 0.3326(9) -0.1362(10) 0.056(6) 1.0000 Uiso . . . . . . O64 O 0.2990(18) 0.3905(9) -0.1962(11) 0.060(6) 1.0000 Uiso . . . . . . N71 N -0.101(2) 0.4490(12) 0.1104(12) 0.048(7) 1.0000 Uiso . . . . . . O72 O -0.0323(17) 0.4783(9) 0.0810(10) 0.053(6) 1.0000 Uiso . . . . . . O73 O -0.0779(17) 0.4036(9) 0.1283(10) 0.051(6) 1.0000 Uiso . . . . . . O74 O -0.1929(18) 0.4766(9) 0.1211(10) 0.057(6) 1.0000 Uiso . . . . . . N81 N -0.141(2) 0.2414(10) 0.0680(12) 0.044(6) 1.0000 Uiso . . . . . . O82 O -0.1071(16) 0.2277(8) 0.0184(10) 0.046(5) 1.0000 Uiso . . . . . . O83 O -0.0613(18) 0.2676(10) 0.1094(10) 0.059(6) 1.0000 Uiso . . . . . . O84 O -0.2410(19) 0.2336(10) 0.0797(11) 0.063(6) 1.0000 Uiso . . . . . . N91 N 0.369(2) 0.2421(10) 0.0138(13) 0.048(7) 1.0000 Uiso . . . . . . O92 O 0.3068(16) 0.2445(8) 0.0565(9) 0.042(5) 1.0000 Uiso . . . . . . O93 O 0.324(2) 0.2413(10) -0.0441(12) 0.074(7) 1.0000 Uiso . . . . . . O94 O 0.489(2) 0.2473(12) 0.0339(14) 0.097(9) 1.0000 Uiso . . . . . . O101 O 0.1759(14) 0.3458(8) -0.0058(9) 0.033(4) 1.0000 Uiso . . . . . . O102 O -0.0171(13) 0.3494(7) 0.0122(8) 0.030(4) 1.0000 Uiso . . . . . . O111 O 0.3371(18) 0.4111(10) 0.0981(10) 0.058(6) 1.0000 Uiso . . . . . . C112 C 0.423(2) 0.3941(12) 0.0736(14) 0.036(7) 1.0000 Uiso . . . . . . O113 O 0.4214(16) 0.3747(7) 0.0190(9) 0.037(5) 1.0000 Uiso . . . . . . C114 C 0.552(2) 0.3936(13) 0.1236(13) 0.041(8) 1.0000 Uiso . . . . . . C115 C 0.538(3) 0.3731(15) 0.1927(18) 0.068(11) 1.0000 Uiso . . . . . . C116 C 0.508(3) 0.3147(14) 0.1941(16) 0.059(9) 1.0000 Uiso . . . . . . C117 C 0.650(3) 0.3928(19) 0.245(2) 0.091(13) 1.0000 Uiso . . . . . . N118 N 0.6352(17) 0.3649(10) 0.0944(11) 0.032(5) 1.0000 Uiso . . . . . . O121 O 0.7289(13) 0.3444(7) -0.0248(8) 0.028(4) 1.0000 Uiso . . . . . . C122 C 0.727(2) 0.3367(12) -0.0868(14) 0.040(7) 1.0000 Uiso . . . . . . O123 O 0.8143(15) 0.3437(8) -0.1143(9) 0.044(5) 1.0000 Uiso . . . . . . C124 C 0.604(3) 0.3277(14) -0.1347(16) 0.056(9) 1.0000 Uiso . U . . . . C125 C 0.604(3) 0.2733(16) -0.1726(16) 0.069(10) 1.0000 Uiso D U . . . . C126 C 0.642(4) 0.2209(19) -0.129(2) 0.100(14) 1.0000 Uiso . U . . . . C127 C 0.494(3) 0.261(2) -0.220(2) 0.112(15) 1.0000 Uiso D U . . . . N128 N 0.510(2) 0.3232(10) -0.0911(11) 0.045(6) 1.0000 Uiso . . . . . . O131 O 0.584(2) 0.4516(11) -0.0360(12) 0.085(8) 1.0000 Uiso . . . . . . C132 C 0.684(3) 0.4840(16) -0.0469(17) 0.069(10) 1.0000 Uiso . . . . . . C201 C -0.168(4) 0.7883(16) 0.315(2) 0.110(9) 1.0000 Uiso D . . . . . O202 O -0.132(3) 0.7360(14) 0.3420(16) 0.110(9) 1.0000 Uiso D U . . . . C203 C -0.163(3) 0.6938(16) 0.2904(17) 0.060(9) 1.0000 Uiso . U . . . . C204 C -0.220(3) 0.7061(15) 0.2242(15) 0.055(9) 1.0000 Uiso . U . . . . C205 C -0.248(3) 0.6616(14) 0.1831(17) 0.053(9) 1.0000 Uiso . U . . . . C206 C -0.229(3) 0.6088(17) 0.2010(17) 0.066(10) 1.0000 Uiso . . . . . . C207 C -0.168(3) 0.5978(14) 0.2688(16) 0.050(9) 1.0000 Uiso . . . . . . C208 C -0.144(3) 0.6422(16) 0.3120(19) 0.064(10) 1.0000 Uiso . . . . . . O209 O -0.0942(17) 0.6326(9) 0.3787(10) 0.053(6) 1.0000 Uiso . U . . . . C210 C -0.148(3) 0.5419(17) 0.286(2) 0.073(11) 1.0000 Uiso . U . . . . O211 O -0.120(2) 0.5134(13) 0.3333(15) 0.094(9) 1.0000 Uiso . U . . . . C221 C 0.184(4) 0.6721(19) 0.754(2) 0.094(13) 1.0000 Uiso . U . . . . O222 O 0.112(2) 0.6820(10) 0.6952(12) 0.072(7) 1.0000 Uiso . U . . . . C223 C 0.074(3) 0.7391(15) 0.6834(17) 0.053(9) 1.0000 Uiso . U . . . . C224 C 0.079(3) 0.7790(15) 0.7303(18) 0.066(10) 1.0000 Uiso . U . . . . C225 C 0.045(2) 0.8347(14) 0.7144(16) 0.048(8) 1.0000 Uiso . U . . . . C226 C -0.001(3) 0.8452(17) 0.6527(18) 0.068(10) 1.0000 Uiso . . . . . . C227 C -0.016(3) 0.8047(17) 0.5970(19) 0.070(10) 1.0000 Uiso . . . . . . C228 C 0.021(3) 0.7470(14) 0.6198(16) 0.049(8) 1.0000 Uiso . . . . . . O229 O 0.0089(18) 0.7068(10) 0.5748(12) 0.063(6) 1.0000 Uiso . . . . . . C230 C -0.062(3) 0.8150(18) 0.531(2) 0.077(11) 1.0000 Uiso . . . . . . O231 O -0.083(2) 0.7933(12) 0.4812(14) 0.093(8) 1.0000 Uiso . . . . . . C241 C -0.217(3) 0.4205(19) 0.427(2) 0.093(13) 1.0000 Uiso . . . . . . O242 O -0.1397(19) 0.4571(10) 0.4707(11) 0.067(6) 1.0000 Uiso . . . . . . C243 C -0.113(2) 0.4338(12) 0.5366(13) 0.032(7) 1.0000 Uiso . . . . . . C244 C -0.144(3) 0.3865(16) 0.5576(18) 0.066(10) 1.0000 Uiso . . . . . . C245 C -0.104(3) 0.3734(16) 0.6279(18) 0.070(11) 1.0000 Uiso . . . . . . C246 C -0.034(3) 0.4117(15) 0.6696(16) 0.057(8) 1.0000 Uiso . . . . . . C247 C -0.008(3) 0.4631(14) 0.6480(16) 0.052(8) 1.0000 Uiso . . . . . . C248 C -0.044(3) 0.4724(15) 0.5750(17) 0.058(9) 1.0000 Uiso . . . . . . O249 O -0.0095(16) 0.5223(9) 0.5534(10) 0.046(5) 1.0000 Uiso . . . . . . C250 C 0.061(2) 0.4998(14) 0.6965(15) 0.046(8) 1.0000 Uiso . . . . . . O251 O 0.069(2) 0.5469(11) 0.6883(11) 0.071(7) 1.0000 Uiso . . . . . . N261 N 0.158(2) 0.5071(12) 0.4116(14) 0.060(8) 1.0000 Uiso . U . . . . O262 O 0.1294(18) 0.5551(10) 0.3910(10) 0.058(6) 1.0000 Uiso . U . . . . O263 O 0.0908(19) 0.4824(10) 0.4457(11) 0.068(7) 1.0000 Uiso . . . . . . O264 O 0.253(2) 0.4855(11) 0.4059(12) 0.075(7) 1.0000 Uiso . . . . . . N271 N -0.202(2) 0.6039(12) 0.6653(13) 0.053(7) 1.0000 Uiso . . . . . . O272 O -0.1261(18) 0.6431(9) 0.6715(10) 0.055(6) 1.0000 Uiso . . . . . . O273 O -0.1813(18) 0.5631(10) 0.6312(11) 0.062(6) 1.0000 Uiso . . . . . . O274 O -0.2793(16) 0.6030(8) 0.6968(10) 0.048(5) 1.0000 Uiso . . . . . . N281 N 0.151(2) 0.7120(7) 0.4102(13) 0.180(10) 1.0000 Uiso D . . . . . O282 O 0.140(3) 0.7385(8) 0.4624(14) 0.180(10) 1.0000 Uiso D U . . . . O283 O 0.061(3) 0.6903(9) 0.3745(15) 0.180(10) 1.0000 Uiso D . . . . . O284 O 0.257(3) 0.7079(9) 0.3942(16) 0.180(10) 1.0000 Uiso D U . . . . O291 O -0.279(3) 0.7171(15) 0.4409(18) 0.127(11) 1.0000 Uiso . U . . . . O301 O 0.0599(13) 0.6196(7) 0.4951(8) 0.027(4) 1.0000 Uiso . . . . . . O302 O -0.1392(15) 0.6209(9) 0.5100(9) 0.040(5) 1.0000 Uiso . . . . . . O311 O 0.2311(16) 0.5961(8) 0.6214(9) 0.046(5) 1.0000 Uiso . . . . . . C312 C 0.314(2) 0.5821(12) 0.5950(14) 0.041(8) 1.0000 Uiso . . . . . . O313 O 0.3130(17) 0.5862(8) 0.5317(10) 0.049(5) 1.0000 Uiso . . . . . . C314 C 0.423(3) 0.5528(15) 0.6374(16) 0.061(9) 1.0000 Uiso . . . . . . C315 C 0.388(3) 0.5064(16) 0.6837(18) 0.073(11) 1.0000 Uiso . . . . . . C316 C 0.497(3) 0.4860(18) 0.7297(17) 0.080(12) 1.0000 Uiso . . . . . . C317 C 0.326(3) 0.4599(15) 0.6457(16) 0.061(9) 1.0000 Uiso . . . . . . N318 N 0.511(2) 0.5390(10) 0.5967(11) 0.047(6) 1.0000 Uiso . . . . . . O321 O 0.614(2) 0.5458(11) 0.4828(12) 0.078(7) 1.0000 Uiso . U . . . . C322 C 0.628(3) 0.5610(14) 0.4241(16) 0.055(9) 1.0000 Uiso . U . . . . O323 O 0.7220(19) 0.5530(10) 0.4044(11) 0.064(6) 1.0000 Uiso . . . . . . C324 C 0.519(3) 0.5927(13) 0.3810(15) 0.047(8) 1.0000 Uiso . . . . . . C325 C 0.489(3) 0.5700(13) 0.3078(15) 0.046(8) 1.0000 Uiso . . . . . . C326 C 0.483(4) 0.5087(19) 0.311(2) 0.108(15) 1.0000 Uiso . . . . . . C327 C 0.394(3) 0.5974(18) 0.267(2) 0.089(13) 1.0000 Uiso . . . . . . N328 N 0.419(3) 0.5920(15) 0.4149(19) 0.100(7) 1.0000 Uiso . . . . . . O331 O 0.540(2) 0.6853(12) 0.5547(14) 0.100(7) 1.0000 Uiso . . . . . . H11 H 0.2063 0.1351 0.0604 0.0640 1.0000 Uiso R . . . . . H13 H 0.2238 0.1228 -0.0127 0.0642 1.0000 Uiso R . . . . . H12 H 0.1185 0.0932 0.0144 0.0639 1.0000 Uiso R . . . . . H41 H 0.0192 0.0805 -0.0947 0.0599 1.0000 Uiso R . . . . . H51 H -0.0870 0.0885 -0.2086 0.0660 1.0000 Uiso R . . . . . H61 H -0.1248 0.1699 -0.2558 0.0631 1.0000 Uiso R . . . . . H101 H -0.1003 0.2669 -0.2545 0.0563 1.0000 Uiso R . . . . . H241 H 0.2797 0.4027 0.3231 0.0601 1.0000 Uiso R . . . . . H251 H 0.3229 0.3156 0.3753 0.0531 1.0000 Uiso R . . . . . H261 H 0.2874 0.2373 0.3186 0.0561 1.0000 Uiso R . . . . . H301 H 0.2154 0.1905 0.2240 0.0472 1.0000 Uiso R . . . . . H413 H -0.2299 0.4101 -0.2126 0.1190 1.0000 Uiso R . . . . . H411 H -0.1654 0.4586 -0.2441 0.1190 1.0000 Uiso R . . . . . H412 H -0.2447 0.4727 -0.1918 0.1190 1.0000 Uiso R . . . . . H451 H 0.0222 0.6385 -0.1441 0.1040 1.0000 Uiso R . . . . . H461 H 0.1561 0.6225 -0.0432 0.0980 1.0000 Uiso R . . . . . H1141 H 0.5788 0.4332 0.1287 0.0420 1.0000 Uiso R . . . . . H1151 H 0.4673 0.3921 0.2039 0.0530 1.0000 Uiso R . . . . . H1161 H 0.4818 0.3053 0.2347 0.0860 1.0000 Uiso R . . . . . H1163 H 0.5823 0.2930 0.1933 0.0860 1.0000 Uiso R . . . . . H1162 H 0.4462 0.3042 0.1559 0.0860 1.0000 Uiso R . . . . . H1172 H 0.6359 0.3853 0.2897 0.0950 1.0000 Uiso R . . . . . H1171 H 0.6663 0.4322 0.2416 0.0950 1.0000 Uiso R . . . . . H1173 H 0.7200 0.3716 0.2395 0.0951 1.0000 Uiso R . . . . . H1241 H 0.5818 0.3600 -0.1656 0.0620 1.0000 Uiso R . . . . . H1251 H 0.6728 0.2773 -0.1952 0.1101 1.0000 Uiso R . . . . . H1272 H 0.4975 0.2312 -0.2523 0.1180 1.0000 Uiso R . . . . . H1273 H 0.4799 0.2964 -0.2460 0.1179 1.0000 Uiso R . . . . . H1271 H 0.4257 0.2552 -0.2000 0.1180 1.0000 Uiso R . . . . . H2011 H -0.1316 0.8132 0.3511 0.1080 1.0000 Uiso R . . . . . H2012 H -0.2570 0.7918 0.3087 0.1080 1.0000 Uiso R . . . . . H2013 H -0.1448 0.7994 0.2744 0.1080 1.0000 Uiso R . . . . . H2041 H -0.2352 0.7433 0.2085 0.0621 1.0000 Uiso R . . . . . H2051 H -0.2913 0.6682 0.1392 0.0671 1.0000 Uiso R . . . . . H2061 H -0.2436 0.5790 0.1702 0.0610 1.0000 Uiso R . . . . . H2101 H -0.1658 0.5173 0.2488 0.0622 1.0000 Uiso R . . . . . H2212 H 0.2206 0.6350 0.7529 0.1000 1.0000 Uiso R . . . . . H2213 H 0.1395 0.6724 0.7895 0.1000 1.0000 Uiso R . . . . . H2211 H 0.2481 0.6993 0.7638 0.1000 1.0000 Uiso R . . . . . H2241 H 0.1118 0.7707 0.7757 0.0551 1.0000 Uiso R . . . . . H2251 H 0.0508 0.8619 0.7486 0.0751 1.0000 Uiso R . . . . . H2261 H -0.0245 0.8823 0.6403 0.0581 1.0000 Uiso R . . . . . H2301 H -0.0943 0.8522 0.5249 0.0711 1.0000 Uiso R . . . . . H2411 H -0.2326 0.4365 0.3832 0.0951 1.0000 Uiso R . . . . . H2413 H -0.2908 0.4185 0.4431 0.0950 1.0000 Uiso R . . . . . H2412 H -0.1847 0.3828 0.4249 0.0950 1.0000 Uiso R . . . . . H2441 H -0.1847 0.3596 0.5273 0.0641 1.0000 Uiso R . . . . . H2451 H -0.1304 0.3397 0.6441 0.0640 1.0000 Uiso R . . . . . H2461 H -0.0056 0.4018 0.7151 0.0629 1.0000 Uiso R . . . . . H2501 H 0.0904 0.4845 0.7389 0.0510 1.0000 Uiso R . . . . . H3141 H 0.4654 0.5826 0.6674 0.0480 1.0000 Uiso R . . . . . H3151 H 0.3346 0.5230 0.7115 0.0630 1.0000 Uiso R . . . . . H3161 H 0.4769 0.4707 0.7699 0.1040 1.0000 Uiso R . . . . . H3163 H 0.5541 0.5176 0.7434 0.1040 1.0000 Uiso R . . . . . H3162 H 0.5364 0.4585 0.7079 0.1040 1.0000 Uiso R . . . . . H3172 H 0.3069 0.4298 0.6735 0.0851 1.0000 Uiso R . . . . . H3171 H 0.2512 0.4739 0.6183 0.0850 1.0000 Uiso R . . . . . H3173 H 0.3748 0.4443 0.6163 0.0851 1.0000 Uiso R . . . . . H3241 H 0.5481 0.6320 0.3777 0.0540 1.0000 Uiso R . . . . . H3251 H 0.5587 0.5773 0.2859 0.0740 1.0000 Uiso R . . . . . H3262 H 0.4514 0.4957 0.2656 0.0921 1.0000 Uiso R . . . . . H3261 H 0.5601 0.4905 0.3284 0.0920 1.0000 Uiso R . . . . . H3263 H 0.4261 0.4993 0.3384 0.0921 1.0000 Uiso R . . . . . H3272 H 0.3885 0.5909 0.2196 0.1061 1.0000 Uiso R . . . . . H3273 H 0.3995 0.6368 0.2753 0.1060 1.0000 Uiso R . . . . . H3271 H 0.3184 0.5838 0.2779 0.1060 1.0000 Uiso R . . . . . H501 H 0.2325 0.5714 0.0466 0.0768 1.0000 Uiso R . . . . . H1321 H 0.6583 0.5206 -0.0619 0.0691 1.0000 Uiso R . . . . . H1322 H 0.7444 0.4867 -0.0062 0.0691 1.0000 Uiso R . . . . . H1323 H 0.7200 0.4662 -0.0800 0.0691 1.0000 Uiso R . . . . . H1313 H 0.5041 0.4638 -0.0574 0.0846 1.0000 Uiso R . . . . . H1021 H -0.0991 0.3511 0.0179 0.0269 1.0000 Uiso R . . . . . H1011 H 0.2578 0.3448 -0.0118 0.0267 1.0000 Uiso R . . . . . H3011 H 0.1425 0.6199 0.4904 0.0374 1.0000 Uiso R . . . . . H3021 H -0.2217 0.6204 0.5149 0.0322 1.0000 Uiso R . . . . . H3311 H 0.6009 0.7093 0.5805 0.1221 1.0000 Uiso R . . . . . H3312 H 0.4716 0.7102 0.5345 0.1221 1.0000 Uiso R . . . . . H2911 H -0.2959 0.7204 0.4858 0.0922 1.0000 Uiso R . . . . . H441 H -0.1022 0.5608 -0.1974 0.0976 1.0000 Uiso R . . . . . H1261 H 0.6362 0.1877 -0.1543 0.1549 1.0000 Uiso R . . . . . H1262 H 0.7235 0.2281 -0.1093 0.1549 1.0000 Uiso R . . . . . H1263 H 0.5966 0.2168 -0.0953 0.1549 1.0000 Uiso R . . . . . H211 H 0.1422 0.4974 0.2013 0.1127 1.0000 Uiso R . . . . . H212 H 0.2431 0.4731 0.2564 0.1127 1.0000 Uiso R . . . . . H213 H 0.1091 0.4632 0.2588 0.1127 1.0000 Uiso R . . . . . H1281 H 0.4389 0.3434 -0.1150 0.0939 1.0000 Uiso . . . . . . H1282 H 0.4845 0.2853 -0.0878 0.0939 1.0000 Uiso . . . . . . H1181 H 0.7101 0.3860 0.0971 0.0625 1.0000 Uiso . . . . . . H1182 H 0.6513 0.3304 0.1120 0.0625 1.0000 Uiso . . . . . . H3181 H 0.5887 0.5476 0.6188 0.0819 1.0000 Uiso . . . . . . H3182 H 0.5050 0.4979 0.5927 0.0819 1.0000 Uiso . . . . . . H3281 H 0.3790 0.6289 0.4089 0.1084 1.0000 Uiso . . . . . . H3282 H 0.3631 0.5662 0.3912 0.1084 1.0000 Uiso . . . . . . _refine_ls_extinction_method None _oxford_refine_ls_scale 0.5301(16) 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 Y1 . O123 1_455 2.316(17) yes Y1 . Y3 . 3.522(4) yes Y1 . O9 . 2.36(2) yes Y1 . C10 . 3.14(4) yes Y1 . O11 . 2.36(2) yes Y1 . O42 . 2.69(2) yes Y1 . O49 . 2.35(2) yes Y1 . N61 . 2.90(3) yes Y1 . O62 . 2.48(2) yes Y1 . O63 . 2.603(19) yes Y1 . O101 . 2.292(17) yes Y1 . O102 . 2.344(16) yes Y2 . O22 . 2.55(2) yes Y2 . O29 . 2.337(19) yes Y2 . O49 . 2.33(2) yes Y2 . O51 . 2.38(3) yes Y2 . N71 . 3.01(2) yes Y2 . O72 . 2.44(2) yes Y2 . O73 . 2.845(19) yes Y2 . O101 . 2.352(18) yes Y2 . O102 . 2.319(17) yes Y2 . O111 . 2.37(2) yes Y3 . O2 . 2.54(2) yes Y3 . O9 . 2.339(19) yes Y3 . O29 . 2.280(19) yes Y3 . O31 . 2.33(2) yes Y3 . N81 . 2.93(2) yes Y3 . O82 . 2.451(18) yes Y3 . O83 . 2.50(2) yes Y3 . O92 . 2.411(18) yes Y3 . O101 . 2.380(18) yes Y3 . O102 . 2.359(17) yes Y11 . O323 1_455 2.31(2) yes Y11 . O209 . 2.30(2) yes Y11 . O211 . 2.41(3) yes Y11 . O242 . 2.54(2) yes Y11 . O249 . 2.37(2) yes Y11 . N261 . 3.03(3) yes Y11 . O262 . 2.72(2) yes Y11 . O263 . 2.50(2) yes Y11 . O301 . 2.299(16) yes Y11 . O302 . 2.364(19) yes Y12 . Y13 . 3.548(5) yes Y12 . O222 . 2.61(2) yes Y12 . O229 . 2.37(2) yes Y12 . O249 . 2.36(2) yes Y12 . O251 . 2.32(2) yes Y12 . N271 . 3.07(3) yes Y12 . O272 . 2.514(19) yes Y12 . O273 . 2.73(2) yes Y12 . O301 . 2.375(16) yes Y12 . O302 . 2.358(18) yes Y12 . O311 . 2.377(18) yes Y13 . O202 . 2.61(3) yes Y13 . O209 . 2.33(2) yes Y13 . O229 . 2.30(2) yes Y13 . C230 . 3.12(4) yes Y13 . O231 . 2.32(3) yes Y13 . N281 . 2.88(3) yes Y13 . O282 . 2.50(4) yes Y13 . O283 . 2.54(4) yes Y13 . O291 . 2.43(3) yes Y13 . O301 . 2.375(17) yes Y13 . O302 . 2.35(2) yes Cu1 . O113 . 1.929(17) yes Cu1 . N118 . 1.98(2) yes Cu1 . O121 . 1.928(14) yes Cu1 . N128 . 2.00(2) yes Cu1 . O131 . 2.40(3) yes Cu11 . O313 . 1.952(19) yes Cu11 . N318 . 1.95(2) yes Cu11 . O321 . 1.95(2) yes Cu11 . N328 . 1.96(4) yes C1 . O2 . 1.33(3) yes C1 . H11 . 0.980 no C1 . H13 . 0.974 no C1 . H12 . 0.968 no O2 . C3 . 1.53(3) yes C3 . C4 . 1.40(4) yes C3 . C8 . 1.42(4) yes C4 . C5 . 1.44(4) yes C4 . H41 . 0.953 no C5 . C6 . 1.29(4) yes C5 . H51 . 0.944 no C6 . C7 . 1.43(4) yes C6 . H61 . 0.952 no C7 . C8 . 1.44(4) yes C7 . C10 . 1.36(4) yes C8 . O9 . 1.26(3) yes C10 . O11 . 1.17(4) yes C10 . H101 . 0.962 no C21 . O22 . 1.35(5) yes C21 . H211 . 0.950 no C21 . H212 . 0.950 no C21 . H213 . 0.950 no O22 . C23 . 1.44(4) yes C23 . C24 . 1.39(4) yes C23 . C28 . 1.38(4) yes C24 . C25 . 1.41(4) yes C24 . H241 . 0.933 no C25 . C26 . 1.30(4) yes C25 . H251 . 0.944 no C26 . C27 . 1.51(4) yes C26 . H261 . 0.932 no C27 . C28 . 1.39(4) yes C27 . C30 . 1.34(4) yes C28 . O29 . 1.38(3) yes C30 . O31 . 1.31(4) yes C30 . H301 . 0.953 no C41 . O42 . 1.39(5) yes C41 . H413 . 0.995 no C41 . H411 . 0.977 no C41 . H412 . 0.963 no O42 . C43 . 1.37(4) yes C43 . C44 . 1.47(5) yes C43 . C48 . 1.31(4) yes C44 . C45 . 1.48(5) yes C44 . H441 . 0.965 no C45 . C46 . 1.35(5) yes C45 . H451 . 0.944 no C46 . C47 . 1.42(5) yes C46 . H461 . 0.979 no C47 . C48 . 1.44(5) yes C47 . C50 . 1.42(5) yes C48 . O49 . 1.38(4) yes C50 . O51 . 1.08(4) yes C50 . H501 . 0.988 no N61 . O62 . 1.25(3) yes N61 . O63 . 1.26(3) yes N61 . O64 . 1.31(3) yes N71 . O72 . 1.30(3) yes N71 . O73 . 1.16(3) yes N71 . O74 . 1.29(3) yes N81 . O82 . 1.21(3) yes N81 . O83 . 1.27(3) yes N81 . O84 . 1.23(3) yes N91 . O92 . 1.24(3) yes N91 . O93 . 1.20(3) yes N91 . O94 . 1.34(3) yes O101 . H1011 . 0.964 no O102 . H1021 . 0.964 no O111 . C112 . 1.26(3) yes C112 . O113 . 1.22(3) yes C112 . C114 . 1.61(4) yes C114 . C115 . 1.55(4) yes C114 . N118 . 1.40(3) yes C114 . H1141 . 0.996 no C115 . C116 . 1.44(4) yes C115 . C117 . 1.57(5) yes C115 . H1151 . 0.992 no C116 . H1161 . 0.976 no C116 . H1163 . 0.991 no C116 . H1162 . 0.976 no C117 . H1172 . 0.982 no C117 . H1171 . 0.968 no C117 . H1173 . 0.970 no N118 . H1181 . 0.981 no N118 . H1182 . 0.907 no O121 . C122 . 1.29(3) yes C122 . O123 . 1.25(3) yes C122 . C124 . 1.55(4) yes C124 . C125 . 1.52(5) yes C124 . N128 . 1.53(3) yes C124 . H1241 . 1.005 no C125 . C126 . 1.55(5) yes C125 . C127 . 1.454(19) yes C125 . H1251 . 0.994 no C126 . H1261 . 0.950 no C126 . H1262 . 0.950 no C126 . H1263 . 0.950 no C127 . H1272 . 0.977 no C127 . H1273 . 0.996 no C127 . H1271 . 0.967 no N128 . H1281 . 0.984 no N128 . H1282 . 0.962 no O131 . C132 . 1.43(4) yes O131 . H1313 . 0.970 no C132 . H1321 . 0.958 no C132 . H1322 . 0.970 no C132 . H1323 . 0.964 no C201 . O202 . 1.398(19) yes C201 . H2011 . 0.976 no C201 . H2012 . 0.995 no C201 . H2013 . 0.969 no O202 . C203 . 1.46(4) yes C203 . C204 . 1.42(4) yes C203 . C208 . 1.32(5) yes C204 . C205 . 1.36(4) yes C204 . H2041 . 0.953 no C205 . C206 . 1.33(5) yes C205 . H2051 . 0.950 no C206 . C207 . 1.45(4) yes C206 . H2061 . 0.948 no C207 . C208 . 1.38(4) yes C207 . C210 . 1.39(5) yes C208 . O209 . 1.39(4) yes C210 . O211 . 1.18(4) yes C210 . H2101 . 0.955 no C221 . O222 . 1.35(4) yes C221 . H2212 . 0.986 no C221 . H2213 . 0.969 no C221 . H2211 . 0.963 no O222 . C223 . 1.44(4) yes C223 . C224 . 1.35(4) yes C223 . C228 . 1.34(4) yes C224 . C225 . 1.41(4) yes C224 . H2241 . 0.956 no C225 . C226 . 1.30(4) yes C225 . H2251 . 0.954 no C226 . C227 . 1.49(5) yes C226 . H2261 . 0.951 no C227 . C228 . 1.49(5) yes C227 . C230 . 1.38(5) yes C228 . O229 . 1.33(4) yes C230 . O231 . 1.13(4) yes C230 . H2301 . 0.965 no C241 . O242 . 1.42(4) yes C241 . H2411 . 0.965 no C241 . H2413 . 0.966 no C241 . H2412 . 0.980 no O242 . C243 . 1.44(3) yes C243 . C244 . 1.29(4) yes C243 . C248 . 1.36(4) yes C244 . C245 . 1.46(5) yes C244 . H2441 . 0.949 no C245 . C246 . 1.39(4) yes C245 . H2451 . 0.951 no C246 . C247 . 1.36(4) yes C246 . H2461 . 0.960 no C247 . C248 . 1.49(4) yes C247 . C250 . 1.44(4) yes C248 . O249 . 1.37(4) yes C250 . O251 . 1.15(3) yes C250 . H2501 . 0.945 no N261 . O262 . 1.25(3) yes N261 . O263 . 1.29(3) yes N261 . O264 . 1.22(3) yes N271 . O272 . 1.27(3) yes N271 . O273 . 1.26(3) yes N271 . O274 . 1.19(3) yes N281 . O282 . 1.280(19) yes N281 . O283 . 1.241(18) yes N281 . O284 . 1.321(18) yes O291 . H2911 . 0.988 no O301 . H3011 . 0.963 no O302 . H3021 . 0.963 no O311 . C312 . 1.23(3) yes C312 . O313 . 1.31(3) yes C312 . C314 . 1.53(4) yes C314 . C315 . 1.57(5) yes C314 . N318 . 1.47(4) yes C314 . H3141 . 1.001 no C315 . C316 . 1.47(5) yes C315 . C317 . 1.46(4) yes C315 . H3151 . 1.005 no C316 . H3161 . 0.976 no C316 . H3163 . 1.004 no C316 . H3162 . 0.962 no C317 . H3172 . 0.976 no C317 . H3171 . 0.979 no C317 . H3173 . 0.974 no N318 . H3181 . 0.928 no N318 . H3182 . 0.991 no O321 . C322 . 1.31(4) yes C322 . O323 . 1.23(3) yes C322 . C324 . 1.57(4) yes C324 . C325 . 1.57(4) yes C324 . N328 . 1.45(4) yes C324 . H3241 . 1.005 no C325 . C326 . 1.48(5) yes C325 . C327 . 1.40(4) yes C325 . H3251 . 1.001 no C326 . H3262 . 0.983 no C326 . H3261 . 0.976 no C326 . H3263 . 0.971 no C327 . H3272 . 0.980 no C327 . H3273 . 0.963 no C327 . H3271 . 0.983 no N328 . H3281 . 0.993 no N328 . H3282 . 0.951 no O331 . H3311 . 0.972 no O331 . H3312 . 0.998 no 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 O123 1_455 Y1 . Y3 . 96.6(5) yes O123 1_455 Y1 . O9 . 84.8(6) yes Y3 . Y1 . O9 . 41.2(5) yes O123 1_455 Y1 . C10 . 69.0(7) yes Y3 . Y1 . C10 . 100.0(6) yes O9 . Y1 . C10 . 58.9(8) yes O123 1_455 Y1 . O11 . 70.6(7) yes Y3 . Y1 . O11 . 118.4(6) yes O9 . Y1 . O11 . 77.2(8) yes C10 . Y1 . O11 . 18.5(8) yes O123 1_455 Y1 . O42 . 73.2(7) yes Y3 . Y1 . O42 . 152.3(4) yes O9 . Y1 . O42 . 154.4(6) yes C10 . Y1 . O42 . 100.1(8) yes O11 . Y1 . O42 . 83.2(8) yes O123 1_455 Y1 . O49 . 106.8(7) yes Y3 . Y1 . O49 . 100.1(5) yes O9 . Y1 . O49 . 141.3(7) yes C10 . Y1 . O49 . 159.9(8) yes O11 . Y1 . O49 . 141.5(8) yes O123 1_455 Y1 . N61 . 140.8(7) yes Y3 . Y1 . N61 . 114.7(6) yes O9 . Y1 . N61 . 103.1(7) yes C10 . Y1 . N61 . 82.3(7) yes O11 . Y1 . N61 . 73.9(8) yes O123 1_455 Y1 . O62 . 127.7(7) yes Y3 . Y1 . O62 . 135.4(5) yes O9 . Y1 . O62 . 127.9(7) yes C10 . Y1 . O62 . 92.8(8) yes O11 . Y1 . O62 . 78.3(8) yes O123 1_455 Y1 . O63 . 143.1(7) yes Y3 . Y1 . O63 . 91.7(5) yes O9 . Y1 . O63 . 78.1(6) yes C10 . Y1 . O63 . 74.2(7) yes O11 . Y1 . O63 . 73.8(7) yes O123 1_455 Y1 . O101 . 134.6(6) yes Y3 . Y1 . O101 . 42.0(4) yes O9 . Y1 . O101 . 73.2(6) yes C10 . Y1 . O101 . 124.8(8) yes O11 . Y1 . O101 . 137.3(7) yes O123 1_455 Y1 . O102 . 77.1(6) yes Y3 . Y1 . O102 . 41.7(4) yes O9 . Y1 . O102 . 75.9(6) yes C10 . Y1 . O102 . 124.5(7) yes O11 . Y1 . O102 . 139.3(7) yes O42 . Y1 . O49 . 60.4(7) yes O42 . Y1 . N61 . 86.8(7) yes O49 . Y1 . N61 . 91.0(7) yes O42 . Y1 . O62 . 62.1(7) yes O49 . Y1 . O62 . 74.1(7) yes N61 . Y1 . O62 . 25.4(7) yes O42 . Y1 . O63 . 112.1(7) yes O49 . Y1 . O63 . 107.1(7) yes N61 . Y1 . O63 . 25.7(6) yes O62 . Y1 . O63 . 51.1(7) yes O42 . Y1 . O101 . 131.9(7) yes O49 . Y1 . O101 . 72.8(7) yes N61 . Y1 . O101 . 83.6(7) yes O62 . Y1 . O101 . 96.5(7) yes O63 . Y1 . O101 . 70.5(6) yes O42 . Y1 . O102 . 110.6(6) yes O49 . Y1 . O102 . 71.2(7) yes N61 . Y1 . O102 . 142.1(6) yes O62 . Y1 . O102 . 142.3(7) yes O63 . Y1 . O102 . 128.2(6) yes O101 . Y1 . O102 . 59.4(5) yes O22 . Y2 . O29 . 65.5(7) yes O22 . Y2 . O49 . 153.8(8) yes O29 . Y2 . O49 . 140.3(7) yes O22 . Y2 . O51 . 82.5(8) yes O29 . Y2 . O51 . 140.8(7) yes O49 . Y2 . O51 . 75.3(8) yes O22 . Y2 . N71 . 74.4(7) yes O29 . Y2 . N71 . 99.5(7) yes O49 . Y2 . N71 . 92.7(7) yes O51 . Y2 . N71 . 92.6(8) yes O22 . Y2 . O72 . 82.0(7) yes O29 . Y2 . O72 . 123.4(6) yes O49 . Y2 . O72 . 77.6(7) yes O51 . Y2 . O72 . 70.0(7) yes N71 . Y2 . O72 . 24.8(7) yes O22 . Y2 . O73 . 68.0(6) yes O29 . Y2 . O73 . 77.0(6) yes O49 . Y2 . O73 . 107.9(6) yes O51 . Y2 . O73 . 112.3(7) yes N71 . Y2 . O73 . 22.7(6) yes O22 . Y2 . O101 . 132.5(7) yes O29 . Y2 . O101 . 73.2(6) yes O49 . Y2 . O101 . 72.1(7) yes O51 . Y2 . O101 . 120.4(7) yes N71 . Y2 . O101 . 136.8(6) yes O22 . Y2 . O102 . 125.2(6) yes O29 . Y2 . O102 . 73.9(6) yes O49 . Y2 . O102 . 72.0(6) yes O51 . Y2 . O102 . 145.4(7) yes N71 . Y2 . O102 . 78.0(6) yes O22 . Y2 . O111 . 72.0(7) yes O29 . Y2 . O111 . 78.4(7) yes O49 . Y2 . O111 . 112.1(7) yes O51 . Y2 . O111 . 70.3(8) yes N71 . Y2 . O111 . 143.8(7) yes O72 . Y2 . O73 . 47.4(7) yes O72 . Y2 . O101 . 142.9(6) yes O73 . Y2 . O101 . 124.6(6) yes O72 . Y2 . O102 . 91.9(6) yes O73 . Y2 . O102 . 68.4(6) yes O101 . Y2 . O102 . 59.0(6) yes O72 . Y2 . O111 . 134.6(7) yes O73 . Y2 . O111 . 138.9(7) yes O101 . Y2 . O111 . 77.8(7) yes O102 . Y2 . O111 . 133.5(7) yes Y1 . Y3 . O2 . 104.9(5) yes Y1 . Y3 . O9 . 41.6(5) yes O2 . Y3 . O9 . 63.6(7) yes Y1 . Y3 . O29 . 101.5(5) yes O2 . Y3 . O29 . 150.7(7) yes O9 . Y3 . O29 . 142.8(7) yes Y1 . Y3 . O31 . 176.5(6) yes O2 . Y3 . O31 . 77.8(7) yes O9 . Y3 . O31 . 141.3(8) yes O29 . Y3 . O31 . 75.4(7) yes Y1 . Y3 . N81 . 101.6(5) yes O2 . Y3 . N81 . 88.6(7) yes O9 . Y3 . N81 . 95.1(6) yes O29 . Y3 . N81 . 98.4(6) yes O31 . Y3 . N81 . 80.6(7) yes Y1 . Y3 . O82 . 91.4(5) yes O2 . Y3 . O82 . 70.1(6) yes O9 . Y3 . O82 . 73.3(6) yes O29 . Y3 . O82 . 122.0(6) yes O31 . Y3 . O82 . 91.6(7) yes Y1 . Y3 . O83 . 111.3(5) yes O2 . Y3 . O83 . 108.0(7) yes O9 . Y3 . O83 . 118.4(6) yes O29 . Y3 . O83 . 73.3(7) yes O31 . Y3 . O83 . 69.6(7) yes Y1 . Y3 . O92 . 108.6(5) yes O2 . Y3 . O92 . 75.5(7) yes O9 . Y3 . O92 . 101.6(6) yes O29 . Y3 . O92 . 84.2(6) yes O31 . Y3 . O92 . 69.7(7) yes Y1 . Y3 . O101 . 40.1(4) yes O2 . Y3 . O101 . 120.8(6) yes O9 . Y3 . O101 . 71.9(6) yes O29 . Y3 . O101 . 73.7(6) yes O31 . Y3 . O101 . 136.5(7) yes Y1 . Y3 . O102 . 41.4(4) yes O2 . Y3 . O102 . 135.0(6) yes O9 . Y3 . O102 . 75.9(6) yes O29 . Y3 . O102 . 74.1(6) yes O31 . Y3 . O102 . 137.7(7) yes N81 . Y3 . O82 . 24.0(6) yes N81 . Y3 . O83 . 25.6(6) yes O82 . Y3 . O83 . 49.7(7) yes N81 . Y3 . O92 . 148.5(7) yes O82 . Y3 . O92 . 143.7(7) yes O83 . Y3 . O92 . 137.2(7) yes N81 . Y3 . O101 . 133.5(6) yes O82 . Y3 . O101 . 130.8(6) yes O83 . Y3 . O101 . 127.3(7) yes O92 . Y3 . O101 . 77.5(6) yes N81 . Y3 . O102 . 75.7(6) yes O82 . Y3 . O102 . 80.5(6) yes O83 . Y3 . O102 . 74.0(6) yes O92 . Y3 . O102 . 134.2(6) yes O101 . Y3 . O102 . 58.0(5) yes O323 1_455 Y11 . O209 . 79.8(7) yes O323 1_455 Y11 . O211 . 70.2(9) yes O209 . Y11 . O211 . 79.2(9) yes O323 1_455 Y11 . O242 . 75.1(8) yes O209 . Y11 . O242 . 151.8(7) yes O211 . Y11 . O242 . 80.3(9) yes O323 1_455 Y11 . O249 . 114.3(7) yes O209 . Y11 . O249 . 142.1(7) yes O211 . Y11 . O249 . 138.2(9) yes O242 . Y11 . O249 . 62.6(7) yes O323 1_455 Y11 . N261 . 141.7(8) yes O209 . Y11 . N261 . 100.1(7) yes O211 . Y11 . N261 . 72.1(8) yes O242 . Y11 . N261 . 91.8(7) yes O249 . Y11 . N261 . 89.5(7) yes O323 1_455 Y11 . O262 . 137.7(7) yes O209 . Y11 . O262 . 76.1(7) yes O211 . Y11 . O262 . 71.5(8) yes O242 . Y11 . O262 . 115.1(7) yes O249 . Y11 . O262 . 106.0(6) yes O323 1_455 Y11 . O263 . 134.2(8) yes O209 . Y11 . O263 . 124.5(7) yes O211 . Y11 . O263 . 77.0(9) yes O242 . Y11 . O263 . 68.5(7) yes O249 . Y11 . O263 . 72.0(7) yes O323 1_455 Y11 . O301 . 132.7(7) yes O209 . Y11 . O301 . 71.3(7) yes O211 . Y11 . O301 . 135.6(8) yes O242 . Y11 . O301 . 136.3(7) yes O249 . Y11 . O301 . 74.2(7) yes O323 1_455 Y11 . O302 . 77.1(7) yes O209 . Y11 . O302 . 76.1(7) yes O211 . Y11 . O302 . 141.9(8) yes O242 . Y11 . O302 . 110.0(7) yes O249 . Y11 . O302 . 73.6(7) yes N261 . Y11 . O262 . 24.3(6) yes N261 . Y11 . O263 . 24.6(7) yes O262 . Y11 . O263 . 48.9(7) yes N261 . Y11 . O301 . 81.1(7) yes O262 . Y11 . O301 . 69.7(6) yes O263 . Y11 . O301 . 93.0(7) yes N261 . Y11 . O302 . 140.6(7) yes O262 . Y11 . O302 . 128.3(7) yes O263 . Y11 . O302 . 141.1(7) yes O301 . Y11 . O302 . 60.3(6) yes Y13 . Y12 . O222 . 102.0(6) yes Y13 . Y12 . O229 . 39.8(6) yes O222 . Y12 . O229 . 62.5(8) yes Y13 . Y12 . O249 . 101.1(5) yes O222 . Y12 . O249 . 155.1(7) yes O229 . Y12 . O249 . 140.8(7) yes Y13 . Y12 . O251 . 174.8(6) yes O222 . Y12 . O251 . 83.2(8) yes O229 . Y12 . O251 . 145.4(9) yes O249 . Y12 . O251 . 73.8(8) yes Y13 . Y12 . N271 . 105.8(5) yes O222 . Y12 . N271 . 88.3(7) yes O229 . Y12 . N271 . 98.8(7) yes O249 . Y12 . N271 . 94.5(7) yes O251 . Y12 . N271 . 74.4(7) yes Y13 . Y12 . O272 . 100.5(5) yes O222 . Y12 . O272 . 66.4(7) yes O229 . Y12 . O272 . 80.5(7) yes O249 . Y12 . O272 . 118.2(7) yes O251 . Y12 . O272 . 81.8(7) yes Y13 . Y12 . O273 . 109.4(5) yes O222 . Y12 . O273 . 110.2(7) yes O229 . Y12 . O273 . 117.3(7) yes O249 . Y12 . O273 . 70.3(7) yes O251 . Y12 . O273 . 68.7(7) yes Y13 . Y12 . O301 . 41.7(4) yes O222 . Y12 . O301 . 120.2(7) yes O229 . Y12 . O301 . 72.3(7) yes O249 . Y12 . O301 . 73.0(7) yes O251 . Y12 . O301 . 135.1(7) yes Y13 . Y12 . O302 . 41.1(5) yes O222 . Y12 . O302 . 130.7(7) yes O229 . Y12 . O302 . 73.2(7) yes O249 . Y12 . O302 . 73.8(7) yes O251 . Y12 . O302 . 135.0(8) yes Y13 . Y12 . O311 . 108.0(5) yes O222 . Y12 . O311 . 75.1(7) yes O229 . Y12 . O311 . 100.7(7) yes O249 . Y12 . O311 . 88.8(6) yes O251 . Y12 . O311 . 72.8(7) yes N271 . Y12 . O272 . 23.7(7) yes N271 . Y12 . O273 . 24.2(6) yes O272 . Y12 . O273 . 47.9(7) yes N271 . Y12 . O301 . 137.2(6) yes O272 . Y12 . O301 . 141.2(6) yes O273 . Y12 . O301 . 124.7(6) yes N271 . Y12 . O302 . 77.9(6) yes O272 . Y12 . O302 . 86.9(6) yes O273 . Y12 . O302 . 71.5(6) yes O301 . Y12 . O302 . 59.4(5) yes N271 . Y12 . O311 . 144.6(7) yes O272 . Y12 . O311 . 135.8(7) yes O273 . Y12 . O311 . 139.9(7) yes O301 . Y12 . O311 . 77.2(6) yes O302 . Y12 . O311 . 136.2(6) yes Y12 . Y13 . O202 . 163.5(8) yes Y12 . Y13 . O209 . 100.2(5) yes O202 . Y13 . O209 . 63.4(9) yes Y12 . Y13 . O229 . 41.2(6) yes O202 . Y13 . O229 . 155.2(10) yes O209 . Y13 . O229 . 140.8(8) yes Y12 . Y13 . C230 . 100.8(8) yes O202 . Y13 . C230 . 95.6(11) yes O209 . Y13 . C230 . 158.9(9) yes O229 . Y13 . C230 . 60.3(10) yes Y12 . Y13 . O231 . 117.7(7) yes O202 . Y13 . O231 . 78.7(10) yes O209 . Y13 . O231 . 141.9(9) yes O229 . Y13 . O231 . 77.3(9) yes C230 . Y13 . O231 . 17.0(10) yes Y12 . Y13 . N281 . 105.6(3) yes O202 . Y13 . N281 . 73.2(8) yes O209 . Y13 . N281 . 78.5(7) yes O229 . Y13 . N281 . 102.5(7) yes C230 . Y13 . N281 . 98.3(9) yes Y12 . Y13 . O282 . 98.0(4) yes O202 . Y13 . O282 . 87.8(8) yes O209 . Y13 . O282 . 104.6(9) yes O229 . Y13 . O282 . 80.5(9) yes C230 . Y13 . O282 . 75.0(10) yes Y12 . Y13 . O283 . 116.3(4) yes O202 . Y13 . O283 . 56.2(8) yes O209 . Y13 . O283 . 55.1(8) yes O229 . Y13 . O283 . 126.4(8) yes C230 . Y13 . O283 . 116.3(9) yes Y12 . Y13 . O291 . 110.2(9) yes O202 . Y13 . O291 . 70.8(11) yes O209 . Y13 . O291 . 89.7(10) yes O229 . Y13 . O291 . 107.9(10) yes C230 . Y13 . O291 . 80.5(11) yes Y12 . Y13 . O301 . 41.7(4) yes O202 . Y13 . O301 . 125.7(8) yes O209 . Y13 . O301 . 69.5(7) yes O229 . Y13 . O301 . 73.5(7) yes C230 . Y13 . O301 . 129.8(8) yes Y12 . Y13 . O302 . 41.2(4) yes O202 . Y13 . O302 . 127.2(8) yes O209 . Y13 . O302 . 75.8(7) yes O229 . Y13 . O302 . 74.5(7) yes C230 . Y13 . O302 . 119.5(9) yes O231 . Y13 . N281 . 94.2(8) yes O231 . Y13 . O282 . 75.5(9) yes N281 . Y13 . O282 . 26.3(5) yes O231 . Y13 . O283 . 106.6(8) yes N281 . Y13 . O283 . 25.5(5) yes O282 . Y13 . O283 . 51.3(7) yes O231 . Y13 . O291 . 74.2(11) yes N281 . Y13 . O291 . 143.7(9) yes O282 . Y13 . O291 . 145.6(9) yes O283 . Y13 . O291 . 124.8(11) yes O231 . Y13 . O301 . 144.0(8) yes N281 . Y13 . O301 . 72.4(4) yes O282 . Y13 . O301 . 79.3(5) yes O283 . Y13 . O301 . 75.6(5) yes O291 . Y13 . O301 . 135.1(9) yes O231 . Y13 . O302 . 130.8(8) yes N281 . Y13 . O302 . 130.8(5) yes O282 . Y13 . O302 . 136.1(5) yes O283 . Y13 . O302 . 122.6(7) yes O291 . Y13 . O302 . 77.3(9) yes O301 . Y13 . O302 . 59.4(6) yes O113 . Cu1 . N118 . 83.7(8) yes O113 . Cu1 . O121 . 175.5(8) yes N118 . Cu1 . O121 . 96.6(7) yes O113 . Cu1 . N128 . 97.2(8) yes N118 . Cu1 . N128 . 162.0(10) yes O121 . Cu1 . N128 . 83.9(8) yes O113 . Cu1 . O131 . 87.0(8) yes N118 . Cu1 . O131 . 99.7(9) yes O121 . Cu1 . O131 . 88.5(8) yes N128 . Cu1 . O131 . 98.3(9) yes O313 . Cu11 . N318 . 84.6(9) yes O313 . Cu11 . O321 . 170.3(10) yes N318 . Cu11 . O321 . 93.6(10) yes O313 . Cu11 . N328 . 96.4(12) yes N318 . Cu11 . N328 . 169.6(13) yes O321 . Cu11 . N328 . 83.7(13) yes O2 . C1 . H11 . 109.6 no O2 . C1 . H13 . 105.0 no H11 . C1 . H13 . 109.2 no O2 . C1 . H12 . 114.0 no H11 . C1 . H12 . 109.2 no H13 . C1 . H12 . 109.8 no Y3 . O2 . C1 . 128.0(19) yes Y3 . O2 . C3 . 116.6(16) yes C1 . O2 . C3 . 115(2) yes O2 . C3 . C4 . 127(3) yes O2 . C3 . C8 . 109(2) yes C4 . C3 . C8 . 125(3) yes C3 . C4 . C5 . 116(3) yes C3 . C4 . H41 . 120.3 no C5 . C4 . H41 . 123.7 no C4 . C5 . C6 . 121(4) yes C4 . C5 . H51 . 118.4 no C6 . C5 . H51 . 120.7 no C5 . C6 . C7 . 125(3) yes C5 . C6 . H61 . 115.9 no C7 . C6 . H61 . 118.8 no C6 . C7 . C8 . 117(3) yes C6 . C7 . C10 . 125(3) yes C8 . C7 . C10 . 119(3) yes C7 . C8 . C3 . 116(3) yes C7 . C8 . O9 . 123(3) yes C3 . C8 . O9 . 121(3) yes C8 . O9 . Y1 . 134.6(18) yes C8 . O9 . Y3 . 127.8(18) yes Y1 . O9 . Y3 . 97.2(8) yes C7 . C10 . Y1 . 105(2) yes C7 . C10 . O11 . 145(3) yes Y1 . C10 . O11 . 39.9(18) yes C7 . C10 . H101 . 108.7 no Y1 . C10 . H101 . 145.4 no O11 . C10 . H101 . 106.5 no Y1 . O11 . C10 . 122(2) yes O22 . C21 . H211 . 106.6 no O22 . C21 . H212 . 102.0 no H211 . C21 . H212 . 109.5 no O22 . C21 . H213 . 119.3 no H211 . C21 . H213 . 109.5 no H212 . C21 . H213 . 109.5 no Y2 . O22 . C21 . 129(2) yes Y2 . O22 . C23 . 116.7(18) yes C21 . O22 . C23 . 113(3) yes O22 . C23 . C24 . 127(3) yes O22 . C23 . C28 . 114(3) yes C24 . C23 . C28 . 119(3) yes C23 . C24 . C25 . 121(3) yes C23 . C24 . H241 . 119.6 no C25 . C24 . H241 . 119.3 no C24 . C25 . C26 . 122(3) yes C24 . C25 . H251 . 121.3 no C26 . C25 . H251 . 116.4 no C25 . C26 . C27 . 119(3) yes C25 . C26 . H261 . 121.8 no C27 . C26 . H261 . 119.3 no C26 . C27 . C28 . 118(3) yes C26 . C27 . C30 . 114(3) yes C28 . C27 . C30 . 129(3) yes C27 . C28 . C23 . 121(3) yes C27 . C28 . O29 . 120(3) yes C23 . C28 . O29 . 120(3) yes C28 . O29 . Y2 . 123.9(18) yes C28 . O29 . Y3 . 136.6(18) yes Y2 . O29 . Y3 . 99.4(7) yes C27 . C30 . O31 . 127(3) yes C27 . C30 . H301 . 118.9 no O31 . C30 . H301 . 114.0 no C30 . O31 . Y3 . 132(2) yes O42 . C41 . H413 . 120.4 no O42 . C41 . H411 . 106.6 no H413 . C41 . H411 . 107.0 no O42 . C41 . H412 . 105.7 no H413 . C41 . H412 . 107.7 no H411 . C41 . H412 . 109.2 no Y1 . O42 . C41 . 120(3) yes Y1 . O42 . C43 . 115.5(18) yes C41 . O42 . C43 . 125(3) yes O42 . C43 . C44 . 130(3) yes O42 . C43 . C48 . 116(3) yes C44 . C43 . C48 . 114(3) yes C43 . C44 . C45 . 122(3) yes C43 . C44 . H441 . 115.2 no C45 . C44 . H441 . 123.3 no C44 . C45 . C46 . 117(4) yes C44 . C45 . H451 . 118.2 no C46 . C45 . H451 . 124.4 no C45 . C46 . C47 . 124(4) yes C45 . C46 . H461 . 117.7 no C47 . C46 . H461 . 118.2 no C46 . C47 . C48 . 115(3) yes C46 . C47 . C50 . 116(4) yes C48 . C47 . C50 . 129(4) yes C47 . C48 . C43 . 129(3) yes C47 . C48 . O49 . 114(3) yes C43 . C48 . O49 . 118(3) yes C48 . O49 . Y1 . 125.8(18) yes C48 . O49 . Y2 . 135.5(18) yes Y1 . O49 . Y2 . 98.6(8) yes C47 . C50 . O51 . 132(5) yes C47 . C50 . H501 . 115.2 no O51 . C50 . H501 . 113.0 no Y2 . O51 . C50 . 132(3) yes Y1 . N61 . O62 . 58.3(15) yes Y1 . N61 . O63 . 63.8(14) yes O62 . N61 . O63 . 122(3) yes Y1 . N61 . O64 . 178(2) yes O62 . N61 . O64 . 120(3) yes O63 . N61 . O64 . 118(2) yes Y1 . O62 . N61 . 96.3(19) yes Y1 . O63 . N61 . 90.5(16) yes Y2 . N71 . O72 . 52.1(13) yes Y2 . N71 . O73 . 70.5(15) yes O72 . N71 . O73 . 122(2) yes Y2 . N71 . O74 . 165(2) yes O72 . N71 . O74 . 113(3) yes O73 . N71 . O74 . 125(3) yes Y2 . O72 . N71 . 103.1(17) yes Y2 . O73 . N71 . 86.9(16) yes Y3 . N81 . O82 . 55.5(13) yes Y3 . N81 . O83 . 58.0(13) yes O82 . N81 . O83 . 113(2) yes Y3 . N81 . O84 . 176.4(19) yes O82 . N81 . O84 . 126(3) yes O83 . N81 . O84 . 120(2) yes Y3 . O82 . N81 . 100.5(16) yes Y3 . O83 . N81 . 96.4(15) yes O92 . N91 . O93 . 121(2) yes O92 . N91 . O94 . 118(2) yes O93 . N91 . O94 . 120(2) yes Y3 . O92 . N91 . 127.9(17) yes Y3 . O101 . Y2 . 96.1(6) yes Y3 . O101 . Y1 . 97.8(6) yes Y2 . O101 . Y1 . 99.9(6) yes Y3 . O101 . H1011 . 119.4 no Y2 . O101 . H1011 . 118.5 no Y1 . O101 . H1011 . 120.3 no Y3 . O102 . Y1 . 97.0(6) yes Y3 . O102 . Y2 . 97.6(6) yes Y1 . O102 . Y2 . 99.3(6) yes Y3 . O102 . H1021 . 119.6 no Y1 . O102 . H1021 . 118.6 no Y2 . O102 . H1021 . 120.0 no Y2 . O111 . C112 . 136.8(19) yes O111 . C112 . O113 . 130(3) yes O111 . C112 . C114 . 115(2) yes O113 . C112 . C114 . 115(2) yes C112 . O113 . Cu1 . 117.2(18) yes C112 . C114 . C115 . 110(2) yes C112 . C114 . N118 . 109(2) yes C115 . C114 . N118 . 117(3) yes C112 . C114 . H1141 . 106.0 no C115 . C114 . H1141 . 106.9 no N118 . C114 . H1141 . 107.5 no C114 . C115 . C116 . 113(3) yes C114 . C115 . C117 . 109(3) yes C116 . C115 . C117 . 116(3) yes C114 . C115 . H1151 . 108.3 no C116 . C115 . H1151 . 103.8 no C117 . C115 . H1151 . 106.3 no C115 . C116 . H1161 . 110.9 no C115 . C116 . H1163 . 107.9 no H1161 . C116 . H1163 . 107.9 no C115 . C116 . H1162 . 111.7 no H1161 . C116 . H1162 . 109.5 no H1163 . C116 . H1162 . 108.9 no C115 . C117 . H1172 . 108.8 no C115 . C117 . H1171 . 112.3 no H1172 . C117 . H1171 . 108.9 no C115 . C117 . H1173 . 108.8 no H1172 . C117 . H1173 . 108.5 no H1171 . C117 . H1173 . 109.4 no C114 . N118 . Cu1 . 111.1(16) yes C114 . N118 . H1181 . 112.0 no Cu1 . N118 . H1181 . 103.0 no C114 . N118 . H1182 . 111.9 no Cu1 . N118 . H1182 . 108.0 no H1181 . N118 . H1182 . 110.4 no Cu1 . O121 . C122 . 115.7(15) yes O121 . C122 . O123 . 125(2) yes O121 . C122 . C124 . 119(2) yes O123 . C122 . C124 . 115(2) yes C122 . O123 . Y1 1_655 143.8(18) yes C122 . C124 . C125 . 111(2) yes C122 . C124 . N128 . 106(2) yes C125 . C124 . N128 . 108(2) yes C122 . C124 . H1241 . 111.9 no C125 . C124 . H1241 . 111.2 no N128 . C124 . H1241 . 108.3 no C124 . C125 . C126 . 115(3) yes C124 . C125 . C127 . 116(3) yes C126 . C125 . C127 . 109(3) yes C124 . C125 . H1251 . 103.9 no C126 . C125 . H1251 . 101.8 no C127 . C125 . H1251 . 110.4 no C125 . C126 . H1261 . 112.3 no C125 . C126 . H1262 . 103.3 no H1261 . C126 . H1262 . 109.5 no C125 . C126 . H1263 . 112.6 no H1261 . C126 . H1263 . 109.5 no H1262 . C126 . H1263 . 109.5 no C125 . C127 . H1272 . 117.1 no C125 . C127 . H1273 . 102.0 no H1272 . C127 . H1273 . 107.1 no C125 . C127 . H1271 . 112.7 no H1272 . C127 . H1271 . 109.7 no H1273 . C127 . H1271 . 107.4 no C124 . N128 . Cu1 . 110.2(17) yes C124 . N128 . H1281 . 105.7 no Cu1 . N128 . H1281 . 111.8 no C124 . N128 . H1282 . 111.4 no Cu1 . N128 . H1282 . 111.8 no H1281 . N128 . H1282 . 105.7 no Cu1 . O131 . C132 . 130(2) yes Cu1 . O131 . H1313 . 108.9 no C132 . O131 . H1313 . 117.7 no O131 . C132 . H1321 . 110.3 no O131 . C132 . H1322 . 109.8 no H1321 . C132 . H1322 . 109.3 no O131 . C132 . H1323 . 109.7 no H1321 . C132 . H1323 . 109.0 no H1322 . C132 . H1323 . 108.8 no O202 . C201 . H2011 . 101.8 no O202 . C201 . H2012 . 109.2 no H2011 . C201 . H2012 . 108.0 no O202 . C201 . H2013 . 118.9 no H2011 . C201 . H2013 . 110.1 no H2012 . C201 . H2013 . 108.4 no Y13 . O202 . C201 . 134(3) yes Y13 . O202 . C203 . 116(2) yes C201 . O202 . C203 . 109(3) yes O202 . C203 . C204 . 123(3) yes O202 . C203 . C208 . 114(3) yes C204 . C203 . C208 . 122(4) yes C203 . C204 . C205 . 116(3) yes C203 . C204 . H2041 . 122.4 no C205 . C204 . H2041 . 121.5 no C204 . C205 . C206 . 125(3) yes C204 . C205 . H2051 . 118.2 no C206 . C205 . H2051 . 116.5 no C205 . C206 . C207 . 117(4) yes C205 . C206 . H2061 . 122.7 no C207 . C206 . H2061 . 119.3 no C206 . C207 . C208 . 118(3) yes C206 . C207 . C210 . 116(3) yes C208 . C207 . C210 . 125(3) yes C207 . C208 . C203 . 121(4) yes C207 . C208 . O209 . 120(3) yes C203 . C208 . O209 . 120(3) yes C208 . O209 . Y13 . 126(2) yes C208 . O209 . Y11 . 133(2) yes Y13 . O209 . Y11 . 98.9(8) yes C207 . C210 . O211 . 140(4) yes C207 . C210 . H2101 . 113.5 no O211 . C210 . H2101 . 106.2 no Y11 . O211 . C210 . 121(3) yes O222 . C221 . H2212 . 108.0 no O222 . C221 . H2213 . 111.0 no H2212 . C221 . H2213 . 108.5 no O222 . C221 . H2211 . 110.8 no H2212 . C221 . H2211 . 108.7 no H2213 . C221 . H2211 . 109.7 no Y12 . O222 . C221 . 129(2) yes Y12 . O222 . C223 . 115.8(19) yes C221 . O222 . C223 . 115(3) yes O222 . C223 . C224 . 126(3) yes O222 . C223 . C228 . 111(3) yes C224 . C223 . C228 . 123(3) yes C223 . C224 . C225 . 122(3) yes C223 . C224 . H2241 . 120.4 no C225 . C224 . H2241 . 117.3 no C224 . C225 . C226 . 117(3) yes C224 . C225 . H2251 . 120.2 no C226 . C225 . H2251 . 123.1 no C225 . C226 . C227 . 126(4) yes C225 . C226 . H2261 . 118.7 no C227 . C226 . H2261 . 115.1 no C226 . C227 . C228 . 112(3) yes C226 . C227 . C230 . 128(4) yes C228 . C227 . C230 . 120(4) yes C227 . C228 . C223 . 119(3) yes C227 . C228 . O229 . 118(3) yes C223 . C228 . O229 . 123(3) yes C228 . O229 . Y12 . 123(2) yes C228 . O229 . Y13 . 137(2) yes Y12 . O229 . Y13 . 99.0(9) yes C227 . C230 . Y13 . 105(3) yes C227 . C230 . O231 . 141(5) yes Y13 . C230 . O231 . 37(2) yes C227 . C230 . H2301 . 110.2 no Y13 . C230 . H2301 . 143.5 no O231 . C230 . H2301 . 107.9 no Y13 . O231 . C230 . 126(3) yes O242 . C241 . H2411 . 108.4 no O242 . C241 . H2413 . 106.0 no H2411 . C241 . H2413 . 110.0 no O242 . C241 . H2412 . 114.2 no H2411 . C241 . H2412 . 109.1 no H2413 . C241 . H2412 . 109.2 no Y11 . O242 . C241 . 126(2) yes Y11 . O242 . C243 . 123.5(17) yes C241 . O242 . C243 . 110(3) yes O242 . C243 . C244 . 130(3) yes O242 . C243 . C248 . 106(3) yes C244 . C243 . C248 . 125(3) yes C243 . C244 . C245 . 118(3) yes C243 . C244 . H2441 . 120.3 no C245 . C244 . H2441 . 121.3 no C244 . C245 . C246 . 120(3) yes C244 . C245 . H2451 . 118.3 no C246 . C245 . H2451 . 121.9 no C245 . C246 . C247 . 122(3) yes C245 . C246 . H2461 . 118.3 no C247 . C246 . H2461 . 119.6 no C246 . C247 . C248 . 116(3) yes C246 . C247 . C250 . 117(3) yes C248 . C247 . C250 . 127(3) yes C247 . C248 . C243 . 120(3) yes C247 . C248 . O249 . 115(3) yes C243 . C248 . O249 . 125(3) yes C248 . O249 . Y11 . 122.8(19) yes C248 . O249 . Y12 . 132.4(19) yes Y11 . O249 . Y12 . 97.1(8) yes C247 . C250 . O251 . 123(3) yes C247 . C250 . H2501 . 116.3 no O251 . C250 . H2501 . 119.8 no Y12 . O251 . C250 . 139(2) yes Y11 . N261 . O262 . 63.7(15) yes Y11 . N261 . O263 . 54.1(15) yes O262 . N261 . O263 . 118(3) yes Y11 . N261 . O264 . 173(2) yes O262 . N261 . O264 . 122(3) yes O263 . N261 . O264 . 120(3) yes Y11 . O262 . N261 . 92.0(17) yes Y11 . O263 . N261 . 101.3(18) yes Y12 . N271 . O272 . 52.9(13) yes Y12 . N271 . O273 . 62.6(14) yes O272 . N271 . O273 . 115(2) yes Y12 . N271 . O274 . 171.8(19) yes O272 . N271 . O274 . 121(3) yes O273 . N271 . O274 . 123(3) yes Y12 . O272 . N271 . 103.4(17) yes Y12 . O273 . N271 . 93.3(17) yes Y13 . N281 . O282 . 59.8(13) yes Y13 . N281 . O283 . 61.7(13) yes O282 . N281 . O283 . 119.8(5) yes Y13 . N281 . O284 . 167.0(8) yes O282 . N281 . O284 . 120.3(5) yes O283 . N281 . O284 . 119.9(7) yes Y13 . O282 . N281 . 93.9(14) yes Y13 . O283 . N281 . 92.8(14) yes Y13 . O291 . H2911 . 103.0 no Y13 . O301 . Y12 . 96.7(6) yes Y13 . O301 . Y11 . 97.7(6) yes Y12 . O301 . Y11 . 98.5(6) yes Y13 . O301 . H3011 . 119.8 no Y12 . O301 . H3011 . 118.4 no Y11 . O301 . H3011 . 120.7 no Y11 . O302 . Y12 . 97.1(7) yes Y11 . O302 . Y13 . 96.5(6) yes Y12 . O302 . Y13 . 97.7(7) yes Y11 . O302 . H3021 . 119.5 no Y12 . O302 . H3021 . 120.7 no Y13 . O302 . H3021 . 120.0 no Y12 . O311 . C312 . 144.3(19) yes O311 . C312 . O313 . 125(3) yes O311 . C312 . C314 . 118(3) yes O313 . C312 . C314 . 117(2) yes C312 . O313 . Cu11 . 114.0(17) yes C312 . C314 . C315 . 114(3) yes C312 . C314 . N318 . 110(2) yes C315 . C314 . N318 . 118(3) yes C312 . C314 . H3141 . 104.5 no C315 . C314 . H3141 . 106.2 no N318 . C314 . H3141 . 102.8 no C314 . C315 . C316 . 110(3) yes C314 . C315 . C317 . 112(3) yes C316 . C315 . C317 . 110(3) yes C314 . C315 . H3151 . 109.1 no C316 . C315 . H3151 . 106.8 no C317 . C315 . H3151 . 109.1 no C315 . C316 . H3161 . 111.5 no C315 . C316 . H3163 . 109.6 no H3161 . C316 . H3163 . 107.1 no C315 . C316 . H3162 . 109.7 no H3161 . C316 . H3162 . 110.8 no H3163 . C316 . H3162 . 108.0 no C315 . C317 . H3172 . 113.1 no C315 . C317 . H3171 . 108.3 no H3172 . C317 . H3171 . 108.5 no C315 . C317 . H3173 . 110.8 no H3172 . C317 . H3173 . 108.1 no H3171 . C317 . H3173 . 108.0 no C314 . N318 . Cu11 . 112.0(18) yes C314 . N318 . H3181 . 110.8 no Cu11 . N318 . H3181 . 113.1 no C314 . N318 . H3182 . 103.2 no Cu11 . N318 . H3182 . 109.4 no H3181 . N318 . H3182 . 107.8 no Cu11 . O321 . C322 . 116(2) yes O321 . C322 . O323 . 123(3) yes O321 . C322 . C324 . 115(3) yes O323 . C322 . C324 . 122(3) yes C322 . O323 . Y11 1_655 140(2) yes C322 . C324 . C325 . 111(2) yes C322 . C324 . N328 . 109(3) yes C325 . C324 . N328 . 115(3) yes C322 . C324 . H3241 . 105.1 no C325 . C324 . H3241 . 105.6 no N328 . C324 . H3241 . 110.0 no C324 . C325 . C326 . 108(3) yes C324 . C325 . C327 . 114(3) yes C326 . C325 . C327 . 117(3) yes C324 . C325 . H3251 . 110.1 no C326 . C325 . H3251 . 104.1 no C327 . C325 . H3251 . 103.4 no C325 . C326 . H3262 . 106.7 no C325 . C326 . H3261 . 114.5 no H3262 . C326 . H3261 . 109.4 no C325 . C326 . H3263 . 107.5 no H3262 . C326 . H3263 . 109.1 no H3261 . C326 . H3263 . 109.6 no C325 . C327 . H3272 . 113.9 no C325 . C327 . H3273 . 109.6 no H3272 . C327 . H3273 . 108.9 no C325 . C327 . H3271 . 108.1 no H3272 . C327 . H3271 . 107.7 no H3273 . C327 . H3271 . 108.5 no C324 . N328 . Cu11 . 113(2) yes C324 . N328 . H3281 . 108.4 no Cu11 . N328 . H3281 . 111.6 no C324 . N328 . H3282 . 105.5 no Cu11 . N328 . H3282 . 112.0 no H3281 . N328 . H3282 . 105.9 no H3311 . O331 . H3312 . 106.1 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag C1 . H11 . O31 . 126 0.98 2.52 3.20(5) yes C4 . H41 . O72 2_545 159 0.95 2.47 3.38(5) yes C127 . H1271 . C204 2_545 139 0.97 2.57 3.36(5) yes C224 . H2241 . O83 2_556 143 0.96 2.56 3.37(5) yes C241 . H2411 . O211 . 131 0.96 2.58 3.29(5) yes C132 . H1322 . O74 1_655 151 0.97 2.59 3.47(5) yes O102 . H1021 . O121 1_455 146 0.96 1.98 2.83(5) yes O101 . H1011 . O113 . 145 0.96 1.97 2.82(5) yes O301 . H3011 . O313 . 142 0.96 2.11 2.93(5) yes O302 . H3021 . O321 1_455 131 0.96 2.57 3.28(5) yes N128 . H1281 . O63 . 137.6(14) 0.98(2) 2.509(19) 3.30(5) yes N128 . H1281 . O64 . 163.8(14) 0.98(2) 2.35(2) 3.30(5) yes N128 . H1282 . O93 . 134.3(14) 0.96(2) 2.44(2) 3.18(5) yes N118 . H1181 . N71 1_655 174.3(14) 0.98(2) 2.59(3) 3.57(5) yes N118 . H1181 . O73 1_655 156.4(14) 0.98(2) 2.397(19) 3.32(5) yes N118 . H1181 . O74 1_655 145.1(13) 0.98(2) 2.44(2) 3.29(5) yes N318 . H3181 . O273 1_655 155.9(15) 0.93(2) 2.60(2) 3.47(5) yes N318 . H3181 . O274 1_655 149.6(15) 0.93(2) 2.368(19) 3.20(5) yes N328 . H3281 . O284 . 171(2) 0.99(4) 2.33(2) 3.31(5) yes N328 . H3282 . O264 . 142(2) 0.95(4) 2.36(2) 3.16(5) yes _iucr_refine_instruction_details_constraints ; # # Punched on 13/05/11 at 16:49:26 # #LIST 12 BLOCK SCALE X'S, U[ISO] CONT ENANTIO RIDE C ( 1,X'S) H ( 11,X'S) H ( 13,X'S) H ( 12,X'S) RIDE C ( 4,X'S) H ( 41,X'S) RIDE C ( 5,X'S) H ( 51,X'S) RIDE C ( 6,X'S) H ( 61,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 21,X'S) H ( 212,X'S) H ( 211,X'S) H ( 213,X'S) RIDE C ( 24,X'S) H ( 241,X'S) RIDE C ( 25,X'S) H ( 251,X'S) RIDE C ( 26,X'S) H ( 261,X'S) RIDE C ( 30,X'S) H ( 301,X'S) RIDE C ( 41,X'S) H ( 413,X'S) H ( 411,X'S) H ( 412,X'S) RIDE C ( 44,X'S) H ( 441,X'S) RIDE C ( 45,X'S) H ( 451,X'S) RIDE C ( 46,X'S) H ( 461,X'S) RIDE C ( 50,X'S) H ( 501,X'S) RIDE O ( 101,X'S) H (1011,X'S) RIDE O ( 102,X'S) H (1021,X'S) RIDE C ( 114,X'S) H (1141,X'S) RIDE C ( 115,X'S) H (1151,X'S) RIDE C ( 116,X'S) H (1161,X'S) H (1163,X'S) H (1162,X'S) RIDE C ( 117,X'S) H (1172,X'S) H (1171,X'S) H (1173,X'S) RIDE C ( 124,X'S) H (1241,X'S) RIDE C ( 125,X'S) H (1251,X'S) RIDE C ( 126,X'S) H (1262,X'S) H (1261,X'S) H (1263,X'S) RIDE C ( 127,X'S) H (1272,X'S) H (1273,X'S) H (1271,X'S) RIDE O ( 131,X'S) H (1313,X'S) RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S) RIDE C ( 201,X'S) H (2011,X'S) H (2012,X'S) H (2013,X'S) RIDE C ( 204,X'S) H (2041,X'S) RIDE C ( 205,X'S) H (2051,X'S) RIDE C ( 206,X'S) H (2061,X'S) RIDE C ( 210,X'S) H (2101,X'S) RIDE C ( 221,X'S) H (2212,X'S) H (2213,X'S) H (2211,X'S) RIDE C ( 224,X'S) H (2241,X'S) RIDE C ( 225,X'S) H (2251,X'S) RIDE C ( 226,X'S) H (2261,X'S) RIDE C ( 230,X'S) H (2301,X'S) RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S) RIDE C ( 244,X'S) H (2441,X'S) RIDE C ( 245,X'S) H (2451,X'S) RIDE C ( 246,X'S) H (2461,X'S) RIDE C ( 250,X'S) H (2501,X'S) RIDE O ( 291,X'S) H (2911,X'S) RIDE O ( 301,X'S) H (3011,X'S) RIDE O ( 302,X'S) H (3021,X'S) RIDE C ( 314,X'S) H (3141,X'S) RIDE C ( 315,X'S) H (3151,X'S) RIDE C ( 316,X'S) H (3161,X'S) H (3163,X'S) H (3162,X'S) RIDE C ( 317,X'S) H (3172,X'S) H (3171,X'S) H (3173,X'S) RIDE C ( 324,X'S) H (3241,X'S) RIDE C ( 325,X'S) H (3251,X'S) RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S) RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S) RIDE O ( 331,X'S) H (3311,X'S) H (3312,X'S) EQUIV C(7,U[ISO]) UNTIL C(8) EQUIV C(27,U[ISO]) UNTIL C(28) EQUIV C(48,U[ISO]) UNTIL O(49) EQUIV C(201,U[ISO]) UNTIL O(202) EQUIV N(281,U[ISO]) UNTIL O(284) EQUIV N(328,U[ISO]) UNTIL O(331) END ; _iucr_refine_instruction_details_restraints ; # # Punched on 13/05/11 at 16:49:26 # #LIST 16 NO DISTANCE 1.250000 , 0.020000 = N(281) TO O(282) DISTANCE 1.250000 , 0.020000 = N(281) TO O(283) DISTANCE 1.250000 , 0.020000 = N(281) TO O(284) DISTANCE 1.400000 , 0.020000 = C(201) TO O(202) DISTANCE 1.450000 , 0.020000 = C(125) TO C(127) PLANAR 0.010000 N(281) O(282) O(283) O(284) ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(283) ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(284) U(IJ)'S 0.0, 0.010000 = C(21) TO O(22) U(IJ)'S 0.0, 0.010000 = C(24) TO C(25) U(IJ)'S 0.0, 0.010000 = C(41) TO O(42) U(IJ)'S 0.0, 0.010000 = O(42) TO C(43) U(IJ)'S 0.0, 0.010000 = C(43) TO C(44) U(IJ)'S 0.0, 0.010000 = C(44) TO C(45) U(IJ)'S 0.0, 0.010000 = C(45) TO C(46) U(IJ)'S 0.0, 0.010000 = C(46) TO C(47) U(IJ)'S 0.0, 0.010000 = C(50) TO O(51) U(IJ)'S 0.0, 0.010000 = C(124) TO C(125) U(IJ)'S 0.0, 0.010000 = C(125) TO C(126) U(IJ)'S 0.0, 0.010000 = C(126) TO C(127) U(IJ)'S 0.0, 0.010000 = O(202) TO C(203) U(IJ)'S 0.0, 0.010000 = C(204) TO C(205) U(IJ)'S 0.0, 0.010000 = O(209) TO C(210) U(IJ)'S 0.0, 0.010000 = C(210) TO O(211) U(IJ)'S 0.0, 0.010000 = C(221) TO O(222) U(IJ)'S 0.0, 0.010000 = O(222) TO C(223) U(IJ)'S 0.0, 0.010000 = C(224) TO C(225) U(IJ)'S 0.0, 0.010000 = N(261) TO O(262) U(IJ)'S 0.0, 0.010000 = O(284) TO O(291) U(IJ)'S 0.0, 0.010000 = O(321) TO C(322) U(IJ)'S 0.0, 0.010000 = Y(13) TO O(282) U(IJ)'S 0.0, 0.010000 = Y(13) TO O(202) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) U(IJ)'S 0.0, 0.010000 = Y(2) TO O(51) END ;