# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
D.Luneau
;
? # Address for author 1
;
;
? # Footnote for author 1
;
A.Borta
;
? # Address 2
;
;
? # Footnote 2
;
E.Jeanneau '' ''
Yu.Chumakov '' ''
L.Ungur '' ''
L.Chibotaru '' ''
_publ_contact_author_address     
;
Chemical Crystallography Laboratory,
Department of Chemistry,
University of Nowhere,
Nowhere, NO1 4T, UK.
;
_publ_contact_author_email       luneau@univ-lyon1.fr
_publ_contact_author_fax         '+44 1865 000000'

_publ_contact_author_phone       '+44 1865 000000'
_publ_contact_author_name        'Dominique Luneau'

#looking for refcif

# Check this file using the IUCr facility at:
# http://checkcif.iucr.org/

# The content below is held in the file 'script/refcif.dat'. This is a text
# file which you may edit to reflect local conditions.
# Items which need looking at are represented by a '?'.
# Items for which there are choices are prefixed with 'choose from'.

_publ_contact_letter             
;
Please consider this CIF submission for
publication as a Short Format Paper in Acta
Crystallographica E.
;
_publ_requested_category         EO # choose from: FI FM FO CI CM CO AD
_publ_requested_coeditor_name    'Prof William Clegg'

_publ_section_title              
# Title of paper - generally just the systematic or trivial name
; ?
;

data_CuDy
_database_code_depnum_ccdc_archive 'CCDC 803518'
#TrackingRef 'CuDy-revised.cif'

_audit_creation_date             11-01-28
_audit_creation_method           CRYSTALS_ver_14.11

_oxford_structure_analysis_title abg_dy
_chemical_name_systematic        ?
_chemical_melting_point          ?

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (Görbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

Görbitz, 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
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   16.6165(13)
_cell_length_b                   19.3662(15)
_cell_length_c                   45.961(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.7790(10)
_cell_angle_gamma                90
_cell_volume                     14687(2)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            6

# Given Formula = C90 H84 Cl9 Cu12 Dy3 N18 O27
# Dc = 1.55 Fooo = 6540.00 Mu = 34.26 M = 3418.89
# Found Formula = C90 H78 Cl9 Cu12 Dy3 N18 O24
# Dc = 1.52 FOOO = 6540.00 Mu = 34.23 M = 3364.85

_chemical_formula_sum            'C60 H70.8 Cl6 Cu8 Dy2 N12 O25.4'
_chemical_formula_moiety         'C60 H52 Cl6 Cu8 Dy2 N12 O16,(H2 O)9.4'
_chemical_compound_source        ?
_chemical_formula_weight         2412.55

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_max          0.190

_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             7098
_exptl_absorpt_coefficient_mu    3.423

# Sheldrick geometric approximatio 0.64 0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.66
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            ?
_reflns_number_total             30053
_diffrn_reflns_av_R_equivalents  0.109
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 30053
# Theoretical number of reflections is about 74162

_diffrn_reflns_theta_min         2.505
_diffrn_reflns_theta_max         28.458
_diffrn_measured_fraction_theta_max 0.805

_diffrn_reflns_theta_full        25.043
_diffrn_measured_fraction_theta_full 0.971

_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       61
_reflns_limit_h_min              -21
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              61

_oxford_diffrn_Wilson_B_factor   2.90
_oxford_diffrn_Wilson_scale      1.19

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.30
_refine_diff_density_max         1.80

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         29818
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1405
_oxford_refine_ls_R_factor_ref   0.0834
_refine_ls_wR_factor_ref         0.1484
_refine_ls_goodness_of_fit_ref   1.1696
_refine_ls_shift/su_max          0.0018172
_refine_ls_shift/su_mean         0.0000620

# The values computed from all data
_oxford_reflns_number_all        29818
_refine_ls_R_factor_all          0.0834
_refine_ls_wR_factor_all         0.1484

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15998
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_gt          0.0860

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.149E+04 0.230E+04 0.122E+04 429. 107.
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.55126(7) -0.06892(7) 0.22467(2) 0.0478 1.0000 Uani . . . . . .
Cu2 Cu 0.48307(7) -0.05003(7) 0.28386(2) 0.0486 1.0000 Uani . . . . . .
Cu3 Cu 0.51219(8) 0.17220(7) 0.20504(2) 0.0502 1.0000 Uani . . . . . .
Cu4 Cu 0.44747(8) 0.18910(7) 0.26509(3) 0.0529 1.0000 Uani . . . . . .
Cu5 Cu 0.49314(8) 0.02048(7) 0.14708(2) 0.0500 1.0000 Uani . . . . . .
Cu6 Cu 0.67014(8) 0.05023(7) 0.17797(2) 0.0502 1.0000 Uani . . . . . .
Cu7 Cu 0.31203(8) 0.07409(7) 0.30772(3) 0.0515 1.0000 Uani . . . . . .
Cu8 Cu 0.48650(8) 0.09571(7) 0.34116(2) 0.0501 1.0000 Uani . . . . . .
Cu9 Cu 0.86056(8) -0.00838(7) 0.53046(2) 0.0523 1.0000 Uani . . . . . .
Cu10 Cu 1.01117(8) 0.12401(7) 0.46725(2) 0.0520 1.0000 Uani . . . . . .
Cu11 Cu 0.78174(8) 0.12488(8) 0.47057(2) 0.0559 1.0000 Uani . . . . . .
Cu12 Cu 0.87832(9) 0.19357(7) 0.52700(2) 0.0565 1.0000 Uani . . . . . .
Dy1 Dy 0.39278(3) 0.04320(3) 0.226245(9) 0.0419 1.0000 Uani . . . . . .
Dy2 Dy 0.60345(3) 0.07802(3) 0.263071(9) 0.0428 1.0000 Uani . . . . . .
Dy3 Dy 0.94223(3) -0.04214(3) 0.467489(9) 0.0473 1.0000 Uani . . . . . .
Cl1 Cl 0.52416(17) -0.15795(14) 0.26067(5) 0.0558 1.0000 Uani . . . . . .
Cl2 Cl 0.49275(17) 0.27908(15) 0.23086(6) 0.0570 1.0000 Uani . . . . . .
Cl3 Cl 0.75086(16) 0.10285(17) 0.29112(6) 0.0623 1.0000 Uani . . . . . .
Cl4 Cl 0.2440(2) 0.01870(19) 0.20103(8) 0.0809 1.0000 Uani . . . . . .
Cl5 Cl 0.5416(2) 0.00312(16) 0.09589(6) 0.0670 1.0000 Uani . . . . . .
Cl6 Cl 0.4284(2) 0.11028(19) 0.39213(6) 0.0766 1.0000 Uani . . . . . .
Cl7 Cl 0.8628(2) -0.1197(2) 0.55786(8) 0.0867 1.0000 Uani . . . . . .
Cl8 Cl 0.85833(19) -0.10315(16) 0.42221(6) 0.0667 1.0000 Uani . . . . . .
Cl9 Cl 0.7712(3) 0.2931(2) 0.52730(8) 0.1051 1.0000 Uani . . . . . .
C1 C 0.6099(6) -0.1957(6) 0.1971(2) 0.0551 1.0000 Uani . . . . . .
C2 C 0.6345(8) -0.2346(6) 0.1746(3) 0.0664 1.0000 Uani . . . . . .
C3 C 0.6420(8) -0.2014(6) 0.1481(3) 0.0646 1.0000 Uani . . . . . .
C4 C 0.6274(7) -0.1308(7) 0.1457(2) 0.0625 1.0000 Uani . . . . . .
C5 C 0.6052(6) -0.0940(6) 0.1696(2) 0.0509 1.0000 Uani . . . . . .
C6 C 0.5414(7) 0.2752(6) 0.1598(2) 0.0628 1.0000 Uani . . . . . .
C7 C 0.5623(8) 0.2985(6) 0.1326(2) 0.0638 1.0000 Uani . . . . . .
C8 C 0.5845(8) 0.2513(7) 0.1137(3) 0.0750 1.0000 Uani . . . . . .
C9 C 0.5872(8) 0.1788(6) 0.1215(2) 0.0636 1.0000 Uani . . . . . .
C10 C 0.5664(6) 0.1609(6) 0.1488(2) 0.0525 1.0000 Uani . . . . . .
C11 C 0.3995(7) 0.3182(6) 0.2933(2) 0.0656 1.0000 Uani . . . . . .
C12 C 0.3744(8) 0.3581(7) 0.3158(3) 0.0712 1.0000 Uani . . . . . .
C13 C 0.3540(9) 0.3228(8) 0.3409(3) 0.0822 1.0000 Uani . . . . . .
C14 C 0.3604(7) 0.2534(7) 0.3427(2) 0.0665 1.0000 Uani . . . . . .
C15 C 0.3850(6) 0.2154(6) 0.3189(2) 0.0533 1.0000 Uani . . . . . .
C16 C 0.4519(7) -0.1566(6) 0.3272(2) 0.0583 1.0000 Uani . . . . . .
C17 C 0.4162(9) -0.1825(7) 0.3508(3) 0.0766 1.0000 Uani . . . . . .
C18 C 0.3735(10) -0.1383(8) 0.3668(3) 0.0838 1.0000 Uani . . . . . .
C19 C 0.3688(8) -0.0695(7) 0.3598(2) 0.0713 1.0000 Uani . . . . . .
C20 C 0.4075(7) -0.0455(7) 0.3358(2) 0.0594 1.0000 Uani . . . . . .
C21 C 0.3919(7) -0.1015(6) 0.1237(2) 0.0608 1.0000 Uani . . . . . .
C22 C 0.3529(8) -0.1610(7) 0.1266(3) 0.0714 1.0000 Uani . . . . . .
C23 C 0.3450(8) -0.1885(7) 0.1546(2) 0.0702 1.0000 Uani . . . . . .
C24 C 0.3728(6) -0.1500(6) 0.1790(2) 0.0575 1.0000 Uani . . . . . .
C25 C 0.4121(6) -0.0869(5) 0.17561(19) 0.0456 1.0000 Uani . . . . . .
C26 C 0.3594(7) 0.0875(7) 0.1089(2) 0.0680 1.0000 Uani . . . . . .
C27 C 0.2891(8) 0.1214(7) 0.1026(2) 0.0717 1.0000 Uani . . . . . .
C28 C 0.2564(8) 0.1584(7) 0.1257(2) 0.0729 1.0000 Uani . . . . . .
C29 C 0.2961(7) 0.1561(7) 0.1536(2) 0.0648 1.0000 Uani . . . . . .
C30 C 0.3697(7) 0.1183(6) 0.1587(2) 0.0531 1.0000 Uani . . . . . .
C31 C 0.8256(7) -0.0246(7) 0.1936(3) 0.0654 1.0000 Uani . . . . . .
C32 C 0.8801(7) -0.0626(7) 0.2105(3) 0.0654 1.0000 Uani . . . . . .
C33 C 0.8653(7) -0.0850(7) 0.2379(3) 0.0725 1.0000 Uani . . . . . .
C34 C 0.7902(7) -0.0674(6) 0.2470(3) 0.0648 1.0000 Uani . . . . . .
C35 C 0.7333(6) -0.0270(6) 0.2288(2) 0.0497 1.0000 Uani . . . . . .
C36 C 0.7860(8) 0.1695(7) 0.1743(2) 0.0680 1.0000 Uani . . . . . .
C37 C 0.8211(8) 0.2317(8) 0.1832(3) 0.0805 1.0000 Uani . . . . . .
C38 C 0.7930(7) 0.2653(7) 0.2068(3) 0.0721 1.0000 Uani . . . . . .
C39 C 0.7318(7) 0.2376(6) 0.2214(2) 0.0572 1.0000 Uani . . . . . .
C40 C 0.6982(6) 0.1726(6) 0.2116(2) 0.0507 1.0000 Uani . . . . . .
C41 C 0.5727(7) 0.2219(7) 0.3668(2) 0.0615 1.0000 Uani . . . . . .
C42 C 0.6161(7) 0.2800(6) 0.3676(2) 0.0621 1.0000 Uani . . . . . .
C43 C 0.6463(7) 0.3010(6) 0.3408(2) 0.0627 1.0000 Uani . . . . . .
C44 C 0.6288(7) 0.2616(6) 0.3157(2) 0.0574 1.0000 Uani . . . . . .
C45 C 0.5803(5) 0.2014(6) 0.31680(19) 0.0463 1.0000 Uani . . . . . .
C46 C 0.6056(7) 0.0153(6) 0.3820(2) 0.0618 1.0000 Uani . . . . . .
C47 C 0.6690(8) -0.0264(7) 0.3888(2) 0.0709 1.0000 Uani . . . . . .
C48 C 0.7073(8) -0.0581(7) 0.3671(2) 0.0770 1.0000 Uani . . . . . .
C49 C 0.6783(7) -0.0457(6) 0.3373(2) 0.0625 1.0000 Uani . . . . . .
C50 C 0.6104(6) -0.0014(5) 0.33143(19) 0.0482 1.0000 Uani . . . . . .
C51 C 0.1651(7) 0.1577(6) 0.2903(3) 0.0628 1.0000 Uani . . . . . .
C52 C 0.1115(7) 0.1975(7) 0.2721(3) 0.0629 1.0000 Uani . . . . . .
C53 C 0.1342(7) 0.2152(7) 0.2447(3) 0.0673 1.0000 Uani . . . . . .
C54 C 0.2102(7) 0.1947(7) 0.2371(3) 0.0724 1.0000 Uani . . . . . .
C55 C 0.2630(7) 0.1543(6) 0.2571(2) 0.0566 1.0000 Uani . . . . . .
C56 C 0.1855(7) -0.0335(7) 0.3025(2) 0.0658 1.0000 Uani . . . . . .
C57 C 0.1535(8) -0.0983(7) 0.2952(2) 0.0742 1.0000 Uani . . . . . .
C58 C 0.1960(7) -0.1420(7) 0.2776(2) 0.0649 1.0000 Uani . . . . . .
C59 C 0.2660(7) -0.1171(7) 0.2670(2) 0.0591 1.0000 Uani . . . . . .
C60 C 0.2946(6) -0.0504(6) 0.2747(2) 0.0526 1.0000 Uani . . . . . .
C61 C 0.7074(7) -0.0002(7) 0.5592(2) 0.0607 1.0000 Uani . . . . . .
C62 C 0.6378(7) 0.0290(7) 0.5665(2) 0.0670 1.0000 Uani . . . . . .
C63 C 0.6184(7) 0.0964(8) 0.5562(2) 0.0734 1.0000 Uani . . . . . .
C64 C 0.6708(7) 0.1309(7) 0.5385(3) 0.0695 1.0000 Uani . . . . . .
C65 C 0.7410(7) 0.0949(7) 0.5313(2) 0.0602 1.0000 Uani . . . . . .
C66 C 1.0061(8) 0.2581(6) 0.4352(2) 0.0686 1.0000 Uani . . . . . .
C67 C 0.9755(10) 0.3215(8) 0.4279(3) 0.0871 1.0000 Uani . . . . . .
C68 C 0.9067(10) 0.3457(8) 0.4403(3) 0.0868 1.0000 Uani . . . . . .
C69 C 0.8715(8) 0.3026(7) 0.4591(3) 0.0707 1.0000 Uani . . . . . .
C70 C 0.9023(7) 0.2364(6) 0.4653(2) 0.0573 1.0000 Uani . . . . . .
C71 C 0.8542(8) 0.2018(7) 0.5908(2) 0.0672 1.0000 Uani . . . . . .
C72 C 0.8462(8) 0.1744(7) 0.6186(2) 0.0744 1.0000 Uani . . . . . .
C73 C 0.8694(9) 0.1074(7) 0.6241(3) 0.0773 1.0000 Uani . . . . . .
C74 C 0.9032(7) 0.0707(7) 0.6029(2) 0.0615 1.0000 Uani . . . . . .
C75 C 0.9099(7) 0.1002(6) 0.5753(2) 0.0536 1.0000 Uani . . . . . .
C76 C 0.9868(9) 0.3164(6) 0.5411(2) 0.0681 1.0000 Uani . . . . . .
C77 C 1.0582(9) 0.3518(7) 0.5425(3) 0.0735 1.0000 Uani . . . . . .
C78 C 1.1252(10) 0.3213(8) 0.5343(3) 0.0847 1.0000 Uani . . . . . .
C79 C 1.1218(8) 0.2542(7) 0.5241(3) 0.0719 1.0000 Uani . . . . . .
C80 C 1.0461(7) 0.2181(6) 0.5219(2) 0.0530 1.0000 Uani . . . . . .
C81 C 0.7490(7) 0.1500(6) 0.4057(2) 0.0575 1.0000 Uani . . . . . .
C82 C 0.7605(7) 0.1409(6) 0.3762(2) 0.0568 1.0000 Uani . . . . . .
C83 C 0.8268(7) 0.1042(6) 0.36977(18) 0.0563 1.0000 Uani . . . . . .
C84 C 0.8816(7) 0.0766(6) 0.3926(2) 0.0534 1.0000 Uani . . . . . .
C85 C 0.8662(7) 0.0887(6) 0.42205(19) 0.0536 1.0000 Uani . . . . . .
C86 C 0.6245(8) 0.0506(8) 0.4615(3) 0.0767 1.0000 Uani . . . . . .
C87 C 0.5730(8) -0.0035(10) 0.4629(3) 0.1004 1.0000 Uani . . . . . .
C88 C 0.6028(9) -0.0693(10) 0.4723(3) 0.1015 1.0000 Uani . . . . . .
C89 C 0.6882(8) -0.0745(8) 0.4783(3) 0.0837 1.0000 Uani . . . . . .
C90 C 0.7359(7) -0.0171(7) 0.47690(19) 0.0563 1.0000 Uani . . . . . .
O1 O 0.5091(4) -0.0040(3) 0.24960(12) 0.0422 1.0000 Uani . . . . . .
O2 O 0.4871(4) 0.1266(3) 0.23926(12) 0.0419 1.0000 Uani . . . . . .
O3 O 0.4377(4) -0.0473(4) 0.19819(12) 0.0488 1.0000 Uani . . . . . .
O4 O 0.4108(4) 0.1130(4) 0.18539(13) 0.0502 1.0000 Uani . . . . . .
O5 O 0.3367(4) 0.1354(4) 0.25166(15) 0.0545 1.0000 Uani . . . . . .
O6 O 0.3617(4) -0.0254(4) 0.26507(13) 0.0466 1.0000 Uani . . . . . .
O7 O 0.6600(4) -0.0116(4) 0.23646(13) 0.0479 1.0000 Uani . . . . . .
O8 O 0.6369(4) 0.1434(4) 0.22359(13) 0.0480 1.0000 Uani . . . . . .
O9 O 0.5581(4) 0.1648(4) 0.29294(13) 0.0495 1.0000 Uani . . . . . .
O10 O 0.5789(4) 0.0106(4) 0.30402(13) 0.0505 1.0000 Uani . . . . . .
O11 O 0.5908(4) -0.0267(4) 0.16895(13) 0.0498 1.0000 Uani . . . . . .
O12 O 0.5706(4) 0.0968(4) 0.15920(14) 0.0499 1.0000 Uani . . . . . .
O13 O 0.3940(4) 0.1469(4) 0.31909(13) 0.0482 1.0000 Uani . . . . . .
O14 O 0.4069(4) 0.0218(4) 0.32748(13) 0.0498 1.0000 Uani . . . . . .
O15 O 0.7164(5) 0.0318(5) 0.13173(16) 0.0747 1.0000 Uani . . . . . .
O16 O 0.2571(5) 0.0853(5) 0.35245(17) 0.0788 1.0000 Uani . . . . . .
O17 O 0.9586(4) -0.0363(4) 0.51738(12) 0.0472 1.0000 Uani . . . . . .
O18 O 1.0376(5) 0.1536(4) 0.51243(13) 0.0572 1.0000 Uani . . . . . .
O19 O 0.9372(4) 0.0643(4) 0.55363(13) 0.0556 1.0000 Uani . . . . . .
O20 O 0.9161(4) 0.0645(4) 0.44427(13) 0.0552 1.0000 Uani . . . . . .
O21 O 0.8168(4) -0.0202(4) 0.48525(14) 0.0575 1.0000 Uani . . . . . .
O22 O 0.8708(5) 0.1911(4) 0.48282(13) 0.0580 1.0000 Uani . . . . . .
O23 O 0.7929(4) 0.1234(4) 0.51477(14) 0.0554 1.0000 Uani . . . . . .
O24 O 0.6807(4) 0.2211(4) 0.46809(13) 0.0565 1.0000 Uani . . . . . .
N1 N 0.5947(5) -0.1281(5) 0.19516(17) 0.0495 1.0000 Uani . . . . . .
N2 N 0.5432(5) 0.2100(5) 0.16837(18) 0.0517 1.0000 Uani . . . . . .
N3 N 0.4062(5) 0.2481(5) 0.29408(19) 0.0591 1.0000 Uani . . . . . .
N4 N 0.4486(6) -0.0904(5) 0.31938(17) 0.0562 1.0000 Uani . . . . . .
N5 N 0.4236(5) -0.0639(5) 0.14849(16) 0.0500 1.0000 Uani . . . . . .
N6 N 0.3992(5) 0.0835(5) 0.13639(17) 0.0545 1.0000 Uani . . . . . .
N7 N 0.7513(5) -0.0074(5) 0.20218(18) 0.0525 1.0000 Uani . . . . . .
N8 N 0.7258(5) 0.1388(5) 0.18824(18) 0.0555 1.0000 Uani . . . . . .
N9 N 0.5555(5) 0.1811(4) 0.34225(15) 0.0478 1.0000 Uani . . . . . .
N10 N 0.5771(5) 0.0297(5) 0.35279(16) 0.0551 1.0000 Uani . . . . . .
N11 N 0.2382(5) 0.1377(5) 0.28340(17) 0.0549 1.0000 Uani . . . . . .
N12 N 0.2556(5) -0.0121(5) 0.29328(18) 0.0547 1.0000 Uani . . . . . .
N13 N 0.7590(5) 0.0300(5) 0.54190(17) 0.0586 1.0000 Uani . . . . . .
N14 N 0.9703(6) 0.2149(5) 0.45360(18) 0.0604 1.0000 Uani . . . . . .
N15 N 0.8838(6) 0.1653(5) 0.56929(18) 0.0566 1.0000 Uani . . . . . .
N16 N 0.9795(6) 0.2497(5) 0.53074(15) 0.0591 1.0000 Uani . . . . . .
N17 N 0.8005(5) 0.1241(5) 0.42796(16) 0.0554 1.0000 Uani . . . . . .
N18 N 0.7062(5) 0.0465(6) 0.46837(16) 0.0598 1.0000 Uani . . . . . .
H1 H 0.6029 -0.2171 0.2150 0.0769 1.0000 Uiso R . . . . .
H2 H 0.6450 -0.2818 0.1773 0.0910 1.0000 Uiso R . . . . .
H3 H 0.6546 -0.2277 0.1320 0.0950 1.0000 Uiso R . . . . .
H4 H 0.6369 -0.1079 0.1284 0.0821 1.0000 Uiso R . . . . .
H6 H 0.5240 0.3085 0.1724 0.0849 1.0000 Uiso R . . . . .
H7 H 0.5623 0.3453 0.1276 0.0880 1.0000 Uiso R . . . . .
H8 H 0.5985 0.2638 0.0952 0.1010 1.0000 Uiso R . . . . .
H9 H 0.6032 0.1445 0.1090 0.0930 1.0000 Uiso R . . . . .
H11 H 0.4147 0.3407 0.2766 0.0850 1.0000 Uiso R . . . . .
H12 H 0.3679 0.4059 0.3135 0.1060 1.0000 Uiso R . . . . .
H13 H 0.3355 0.3484 0.3562 0.0971 1.0000 Uiso R . . . . .
H14 H 0.3471 0.2302 0.3595 0.0949 1.0000 Uiso R . . . . .
H16 H 0.4798 -0.1876 0.3164 0.0920 1.0000 Uiso R . . . . .
H17 H 0.4206 -0.2289 0.3565 0.1079 1.0000 Uiso R . . . . .
H18 H 0.3421 -0.1540 0.3811 0.1130 1.0000 Uiso R . . . . .
H19 H 0.3420 -0.0373 0.3705 0.0929 1.0000 Uiso R . . . . .
H21 H 0.3999 -0.0850 0.1050 0.0768 1.0000 Uiso R . . . . .
H22 H 0.3360 -0.1870 0.1098 0.0860 1.0000 Uiso R . . . . .
H23 H 0.3223 -0.2322 0.1567 0.0820 1.0000 Uiso R . . . . .
H24 H 0.3615 -0.1650 0.1977 0.0699 1.0000 Uiso R . . . . .
H26 H 0.3820 0.0639 0.0940 0.0860 1.0000 Uiso R . . . . .
H27 H 0.2645 0.1247 0.0832 0.0941 1.0000 Uiso R . . . . .
H28 H 0.2079 0.1831 0.1216 0.0920 1.0000 Uiso R . . . . .
H29 H 0.2745 0.1800 0.1686 0.0829 1.0000 Uiso R . . . . .
H31 H 0.8390 -0.0105 0.1751 0.1049 1.0000 Uiso R . . . . .
H32 H 0.9307 -0.0728 0.2047 0.1219 1.0000 Uiso R . . . . .
H33 H 0.9019 -0.1110 0.2505 0.1219 1.0000 Uiso R . . . . .
H34 H 0.7763 -0.0814 0.2654 0.1019 1.0000 Uiso R . . . . .
H36 H 0.8053 0.1452 0.1588 0.1180 1.0000 Uiso R . . . . .
H37 H 0.8642 0.2496 0.1741 0.1460 1.0000 Uiso R . . . . .
H38 H 0.8146 0.3085 0.2128 0.1060 1.0000 Uiso R . . . . .
H39 H 0.7111 0.2613 0.2367 0.0829 1.0000 Uiso R . . . . .
H41 H 0.5526 0.2089 0.3843 0.0790 1.0000 Uiso R . . . . .
H42 H 0.6263 0.3076 0.3845 0.0949 1.0000 Uiso R . . . . .
H43 H 0.6775 0.3409 0.3402 0.0859 1.0000 Uiso R . . . . .
H44 H 0.6479 0.2746 0.2980 0.0790 1.0000 Uiso R . . . . .
H46 H 0.5821 0.0387 0.3968 0.0949 1.0000 Uiso R . . . . .
H47 H 0.6863 -0.0352 0.4086 0.1080 1.0000 Uiso R . . . . .
H48 H 0.7490 -0.0899 0.3721 0.1069 1.0000 Uiso R . . . . .
H49 H 0.7009 -0.0698 0.3226 0.0900 1.0000 Uiso R . . . . .
H51 H 0.1481 0.1473 0.3085 0.0920 1.0000 Uiso R . . . . .
H52 H 0.0597 0.2096 0.2764 0.0969 1.0000 Uiso R . . . . .
H53 H 0.1008 0.2418 0.2312 0.1040 1.0000 Uiso R . . . . .
H54 H 0.2271 0.2056 0.2188 0.0820 1.0000 Uiso R . . . . .
H56 H 0.1584 -0.0055 0.3148 0.0950 1.0000 Uiso R . . . . .
H57 H 0.1053 -0.1135 0.3016 0.0940 1.0000 Uiso R . . . . .
H58 H 0.1774 -0.1867 0.2728 0.0910 1.0000 Uiso R . . . . .
H59 H 0.2931 -0.1445 0.2544 0.0799 1.0000 Uiso R . . . . .
H61 H 0.7214 -0.0445 0.5664 0.0749 1.0000 Uiso R . . . . .
H62 H 0.6028 0.0041 0.5772 0.0900 1.0000 Uiso R . . . . .
H63 H 0.5720 0.1176 0.5617 0.0829 1.0000 Uiso R . . . . .
H64 H 0.6588 0.1762 0.5322 0.0780 1.0000 Uiso R . . . . .
H66 H 1.0516 0.2437 0.4264 0.0949 1.0000 Uiso R . . . . .
H67 H 0.9990 0.3517 0.4153 0.1010 1.0000 Uiso R . . . . .
H68 H 0.8831 0.3891 0.4358 0.1110 1.0000 Uiso R . . . . .
H69 H 0.8256 0.3166 0.4678 0.0899 1.0000 Uiso R . . . . .
H71 H 0.8344 0.2465 0.5870 0.0900 1.0000 Uiso R . . . . .
H72 H 0.8268 0.2011 0.6333 0.0899 1.0000 Uiso R . . . . .
H73 H 0.8683 0.0880 0.6429 0.1000 1.0000 Uiso R . . . . .
H74 H 0.9235 0.0260 0.6065 0.0829 1.0000 Uiso R . . . . .
H76 H 0.9400 0.3361 0.5470 0.0929 1.0000 Uiso R . . . . .
H77 H 1.0597 0.3973 0.5496 0.1020 1.0000 Uiso R . . . . .
H78 H 1.1732 0.3466 0.5351 0.0961 1.0000 Uiso R . . . . .
H79 H 1.1682 0.2340 0.5179 0.0830 1.0000 Uiso R . . . . .
H81 H 0.7032 0.1743 0.4103 0.0830 1.0000 Uiso R . . . . .
H82 H 0.7238 0.1598 0.3611 0.0889 1.0000 Uiso R . . . . .
H83 H 0.8366 0.0978 0.3501 0.0938 1.0000 Uiso R . . . . .
H84 H 0.9300 0.0554 0.3886 0.0840 1.0000 Uiso R . . . . .
H86 H 0.6018 0.0933 0.4555 0.0880 1.0000 Uiso R . . . . .
H87 H 0.5168 0.0022 0.4595 0.1070 1.0000 Uiso R . . . . .
H88 H 0.5700 -0.1082 0.4738 0.1110 1.0000 Uiso R . . . . .
H89 H 0.7113 -0.1170 0.4841 0.0949 1.0000 Uiso R . . . . .
H151 H 0.6824 0.0063 0.1226 0.1320 1.0000 Uiso R . . . . .
H152 H 0.7592 0.0179 0.1259 0.1319 1.0000 Uiso R . . . . .
H161 H 0.2945 0.1005 0.3643 0.1300 1.0000 Uiso R . . . . .
H162 H 0.2150 0.0915 0.3605 0.1299 1.0000 Uiso R . . . . .
H241 H 0.6322 0.2313 0.4648 0.1260 1.0000 Uiso R . . . . .
H242 H 0.7008 0.2511 0.4796 0.1260 1.0000 Uiso R . . . . .


_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.0465(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.382(15) yes
C1 . N1 . 1.334(13) yes
C1 . H1 . 0.939 no
C2 . C3 . 1.396(16) yes
C2 . H2 . 0.935 no
C3 . C4 . 1.392(16) yes
C3 . H3 . 0.942 no
C4 . C5 . 1.394(15) yes
C4 . H4 . 0.942 no
C5 . N1 . 1.376(12) yes
C5 . O11 . 1.326(13) yes
C6 . C7 . 1.410(15) yes
C6 . N2 . 1.322(14) yes
C6 . H6 . 0.935 no
C7 . C8 . 1.342(17) yes
C7 . H7 . 0.936 no
C8 . C9 . 1.447(17) yes
C8 . H8 . 0.941 no
C9 . C10 . 1.388(14) yes
C9 . H9 . 0.937 no
C10 . N2 . 1.393(14) yes
C10 . O12 . 1.329(13) yes
C11 . C12 . 1.392(16) yes
C11 . N3 . 1.362(15) yes
C11 . H11 . 0.941 no
C12 . C13 . 1.419(18) yes
C12 . H12 . 0.937 no
C13 . C14 . 1.350(18) yes
C13 . H13 . 0.939 no
C14 . C15 . 1.417(15) yes
C14 . H14 . 0.941 no
C15 . N3 . 1.387(14) yes
C15 . O13 . 1.335(13) yes
C16 . C17 . 1.388(16) yes
C16 . N4 . 1.330(14) yes
C16 . H16 . 0.938 no
C17 . C18 . 1.379(19) yes
C17 . H17 . 0.939 no
C18 . C19 . 1.371(18) yes
C18 . H18 . 0.938 no
C19 . C20 . 1.417(15) yes
C19 . H19 . 0.940 no
C20 . N4 . 1.383(15) yes
C20 . O14 . 1.358(14) yes
C21 . C22 . 1.337(16) yes
C21 . N5 . 1.400(12) yes
C21 . H21 . 0.941 no
C22 . C23 . 1.410(17) yes
C22 . H22 . 0.939 no
C23 . C24 . 1.382(14) yes
C23 . H23 . 0.937 no
C24 . C25 . 1.403(15) yes
C24 . H24 . 0.945 no
C25 . N5 . 1.359(12) yes
C25 . O3 . 1.320(11) yes
C26 . C27 . 1.340(17) yes
C26 . N6 . 1.358(12) yes
C26 . H26 . 0.939 no
C27 . C28 . 1.440(18) yes
C27 . H27 . 0.940 no
C28 . C29 . 1.369(14) yes
C28 . H28 . 0.937 no
C29 . C30 . 1.420(15) yes
C29 . H29 . 0.939 no
C30 . N6 . 1.364(13) yes
C30 . O4 . 1.337(11) yes
C31 . C32 . 1.343(16) yes
C31 . N7 . 1.382(14) yes
C31 . H31 . 0.940 no
C32 . C33 . 1.381(17) yes
C32 . H32 . 0.933 no
C33 . C34 . 1.403(16) yes
C33 . H33 . 0.935 no
C34 . C35 . 1.420(14) yes
C34 . H34 . 0.941 no
C35 . N7 . 1.349(13) yes
C35 . O7 . 1.341(12) yes
C36 . C37 . 1.380(17) yes
C36 . N8 . 1.385(14) yes
C36 . H36 . 0.940 no
C37 . C38 . 1.391(18) yes
C37 . H37 . 0.938 no
C38 . C39 . 1.390(16) yes
C38 . H38 . 0.939 no
C39 . C40 . 1.429(15) yes
C39 . H39 . 0.939 no
C40 . N8 . 1.381(13) yes
C40 . O8 . 1.339(12) yes
C41 . C42 . 1.336(16) yes
C41 . N9 . 1.378(12) yes
C41 . H41 . 0.944 no
C42 . C43 . 1.441(16) yes
C42 . H42 . 0.942 no
C43 . C44 . 1.386(15) yes
C43 . H43 . 0.934 no
C44 . C45 . 1.421(15) yes
C44 . H44 . 0.940 no
C45 . N9 . 1.345(12) yes
C45 . O9 . 1.321(11) yes
C46 . C47 . 1.335(16) yes
C46 . N10 . 1.397(11) yes
C46 . H46 . 0.939 no
C47 . C48 . 1.385(17) yes
C47 . H47 . 0.939 no
C48 . C49 . 1.418(13) yes
C48 . H48 . 0.936 no
C49 . C50 . 1.418(15) yes
C49 . H49 . 0.935 no
C50 . N10 . 1.327(13) yes
C50 . O10 . 1.327(10) yes
C51 . C52 . 1.384(16) yes
C51 . N11 . 1.347(13) yes
C51 . H51 . 0.938 no
C52 . C53 . 1.399(17) yes
C52 . H52 . 0.934 no
C53 . C54 . 1.406(16) yes
C53 . H53 . 0.935 no
C54 . C55 . 1.427(15) yes
C54 . H54 . 0.941 no
C55 . N11 . 1.361(13) yes
C55 . O5 . 1.330(13) yes
C56 . C57 . 1.388(17) yes
C56 . N12 . 1.352(13) yes
C56 . H56 . 0.936 no
C57 . C58 . 1.415(17) yes
C57 . H57 . 0.933 no
C58 . C59 . 1.401(15) yes
C58 . H58 . 0.936 no
C59 . C60 . 1.409(16) yes
C59 . H59 . 0.938 no
C60 . N12 . 1.350(13) yes
C60 . O6 . 1.338(12) yes
C61 . C62 . 1.364(16) yes
C61 . N13 . 1.369(14) yes
C61 . H61 . 0.938 no
C62 . C63 . 1.413(18) yes
C62 . H62 . 0.936 no
C63 . C64 . 1.426(17) yes
C63 . H63 . 0.935 no
C64 . C65 . 1.431(16) yes
C64 . H64 . 0.938 no
C65 . N13 . 1.366(15) yes
C65 . O23 . 1.336(13) yes
C66 . C67 . 1.357(17) yes
C66 . N14 . 1.374(14) yes
C66 . H66 . 0.938 no
C67 . C68 . 1.415(19) yes
C67 . H67 . 0.939 no
C68 . C69 . 1.383(17) yes
C68 . H68 . 0.939 no
C69 . C70 . 1.397(16) yes
C69 . H69 . 0.941 no
C70 . N14 . 1.373(14) yes
C70 . O22 . 1.338(13) yes
C71 . C72 . 1.404(15) yes
C71 . N15 . 1.356(14) yes
C71 . H71 . 0.935 no
C72 . C73 . 1.369(18) yes
C72 . H72 . 0.937 no
C73 . C74 . 1.376(16) yes
C73 . H73 . 0.944 no
C74 . C75 . 1.408(14) yes
C74 . H74 . 0.937 no
C75 . N15 . 1.351(14) yes
C75 . O19 . 1.338(12) yes
C76 . C77 . 1.365(18) yes
C76 . N16 . 1.377(15) yes
C76 . H76 . 0.936 no
C77 . C78 . 1.354(19) yes
C77 . H77 . 0.936 no
C78 . C79 . 1.378(18) yes
C78 . H78 . 0.935 no
C79 . C80 . 1.432(16) yes
C79 . H79 . 0.938 no
C80 . N16 . 1.368(14) yes
C80 . O18 . 1.326(12) yes
C81 . C82 . 1.400(14) yes
C81 . N17 . 1.352(11) yes
C81 . H81 . 0.939 no
C82 . C83 . 1.374(15) yes
C82 . H82 . 0.942 no
C83 . C84 . 1.410(13) yes
C83 . H83 . 0.943 no
C84 . C85 . 1.427(13) yes
C84 . H84 . 0.940 no
C85 . N17 . 1.343(14) yes
C85 . O20 . 1.323(10) yes
C86 . C87 . 1.36(2) yes
C86 . N18 . 1.359(14) yes
C86 . H86 . 0.936 no
C87 . C88 . 1.42(2) yes
C87 . H87 . 0.937 no
C88 . C89 . 1.417(18) yes
C88 . H88 . 0.937 no
C89 . C90 . 1.370(17) yes
C89 . H89 . 0.935 no
C90 . N18 . 1.367(15) yes
C90 . O21 . 1.356(12) yes
N13 . Cu9 . 1.972(9) yes
N14 . Cu10 . 1.963(9) yes
N15 . Cu12 . 2.011(8) yes
N16 . Cu12 . 1.992(10) yes
N17 . Cu11 . 2.019(8) yes
N18 . Cu11 . 1.966(10) yes
O17 . Dy3 2_756 2.288(7) yes
O17 . Cu10 2_756 1.885(7) yes
O17 . Dy3 . 2.280(6) yes
O17 . Cu9 . 1.881(7) yes
O18 . Dy3 2_756 2.356(7) yes
O18 . Cu10 . 2.149(6) yes
O19 . Dy3 2_756 2.366(7) yes
O19 . Cu9 . 2.102(7) yes
O20 . Dy3 . 2.341(7) yes
O20 . Cu10 . 2.133(7) yes
O21 . Dy3 . 2.365(7) yes
O21 . Cu9 . 2.131(6) yes
O22 . Cu10 . 2.834(8) yes
O22 . Cu12 . 2.020(6) yes
O22 . Cu11 . 1.989(8) yes
O23 . Cu9 . 2.847(7) yes
O23 . Cu12 . 1.997(8) yes
O23 . Cu11 . 2.018(7) yes
O24 . Cu11 . 2.502(8) yes
O24 . H242 . 0.828 no
O24 . H241 . 0.826 no
Dy3 . Cu10 2_756 3.4002(12) yes
Dy3 . Dy3 2_756 3.7319(9) yes
Dy3 . Cu12 2_756 4.1687(15) yes
Dy3 . Cu9 . 3.4019(13) yes
Dy3 . Cl8 . 2.643(2) yes
Cl1 . Cu1 . 2.468(3) yes
Cl1 . Cu2 . 2.478(3) yes
Cl2 . Cu3 . 2.426(3) yes
Cl2 . Cu4 . 2.521(3) yes
Cl3 . Dy2 . 2.673(2) yes
Cl4 . Dy1 . 2.646(3) yes
Cl5 . Cu5 . 2.597(3) yes
Cl6 . Cu8 . 2.652(3) yes
N1 . Cu1 . 1.976(9) yes
N2 . Cu3 . 1.961(9) yes
N3 . Cu4 . 1.941(10) yes
N4 . Cu2 . 1.955(9) yes
N5 . Cu5 . 2.007(9) yes
N6 . Cu5 . 1.997(9) yes
N7 . Cu6 . 1.987(9) yes
N8 . Cu6 . 1.978(9) yes
N9 . Cu8 . 2.009(9) yes
N10 . Cu8 . 1.998(9) yes
N11 . Cu7 . 1.987(9) yes
N12 . Cu7 . 1.990(9) yes
O1 . Cu1 . 1.890(6) yes
O1 . Cu2 . 1.903(6) yes
O1 . Dy2 . 2.267(6) yes
O1 . Dy1 . 2.288(6) yes
O2 . Cu3 . 1.892(6) yes
O2 . Cu4 . 1.869(6) yes
O2 . Dy2 . 2.306(6) yes
O2 . Dy1 . 2.281(6) yes
O3 . Cu1 . 2.162(6) yes
O3 . Dy1 . 2.350(7) yes
O4 . Cu3 . 2.146(7) yes
O4 . Dy1 . 2.362(6) yes
O5 . Cu4 . 2.140(7) yes
O5 . Dy1 . 2.383(7) yes
O6 . Cu2 . 2.152(6) yes
O6 . Dy1 . 2.331(6) yes
O7 . Cu1 . 2.135(7) yes
O7 . Dy2 . 2.380(7) yes
O8 . Cu3 . 2.217(6) yes
O8 . Cu6 . 2.869(7) yes
O8 . Dy2 . 2.333(7) yes
O9 . Cu4 . 2.165(6) yes
O9 . Dy2 . 2.349(7) yes
O10 . Cu2 . 2.103(6) yes
O10 . Dy2 . 2.366(6) yes
O11 . Cu1 . 2.839(7) yes
O11 . Cu5 . 2.023(7) yes
O11 . Cu6 . 2.000(7) yes
O12 . Cu3 . 2.829(7) yes
O12 . Cu5 . 1.995(7) yes
O12 . Cu6 . 1.988(7) yes
O13 . Cu4 . 2.853(7) yes
O13 . Cu7 . 1.988(7) yes
O13 . Cu8 . 2.001(7) yes
O14 . Cu2 . 2.855(7) yes
O14 . Cu7 . 2.000(7) yes
O14 . Cu8 . 2.000(7) yes
O15 . Cu6 . 2.371(8) yes
O15 . H151 . 0.827 no
O15 . H152 . 0.834 no
O16 . Cu7 . 2.356(8) yes
O16 . H162 . 0.838 no
O16 . H161 . 0.830 no
Cu1 . Cu2 . 3.0896(17) yes
Cu1 . Cu6 . 3.8518(18) yes
Cu1 . Dy2 . 3.4064(13) yes
Cu1 . Dy1 . 3.4205(14) yes
Cu2 . Cu8 . 3.8559(18) yes
Cu2 . Dy2 . 3.3934(14) yes
Cu2 . Dy1 . 3.4038(12) yes
Cu3 . Cu4 . 3.0952(18) yes
Cu3 . Cu6 . 3.8455(19) yes
Cu3 . Dy2 . 3.4328(12) yes
Cu3 . Dy1 . 3.4036(14) yes
Cu4 . Cu7 . 3.8610(19) yes
Cu4 . Dy2 . 3.3779(15) yes
Cu4 . Dy1 . 3.4078(14) yes
Cu5 . Cu6 . 3.1641(17) yes
Cu7 . Cu8 . 3.1449(17) yes
Cu9 . Cu10 2_756 3.0848(19) yes
Cu9 . Cu11 . 3.8862(18) yes
Cu9 . Cl7 . 2.495(4) yes
Cu10 . Cl7 2_756 2.509(4) yes
Cu12 . Cu11 . 3.1762(17) yes
Cu12 . Cl9 . 2.625(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 123.8(11) yes
C2 . C1 . H1 . 119.4 no
N1 . C1 . H1 . 116.8 no
C1 . C2 . C3 . 117.9(11) yes
C1 . C2 . H2 . 120.2 no
C3 . C2 . H2 . 121.9 no
C2 . C3 . C4 . 119.2(11) yes
C2 . C3 . H3 . 119.3 no
C4 . C3 . H3 . 121.5 no
C3 . C4 . C5 . 120.1(11) yes
C3 . C4 . H4 . 118.8 no
C5 . C4 . H4 . 121.0 no
C4 . C5 . N1 . 119.9(11) yes
C4 . C5 . O11 . 123.2(10) yes
N1 . C5 . O11 . 116.8(9) yes
C7 . C6 . N2 . 124.7(11) yes
C7 . C6 . H6 . 117.0 no
N2 . C6 . H6 . 118.3 no
C6 . C7 . C8 . 118.1(11) yes
C6 . C7 . H7 . 122.5 no
C8 . C7 . H7 . 119.4 no
C7 . C8 . C9 . 120.3(11) yes
C7 . C8 . H8 . 121.8 no
C9 . C8 . H8 . 117.9 no
C8 . C9 . C10 . 117.4(11) yes
C8 . C9 . H9 . 122.8 no
C10 . C9 . H9 . 119.8 no
C9 . C10 . N2 . 122.1(11) yes
C9 . C10 . O12 . 123.4(10) yes
N2 . C10 . O12 . 114.4(9) yes
C12 . C11 . N3 . 124.3(12) yes
C12 . C11 . H11 . 118.7 no
N3 . C11 . H11 . 117.0 no
C11 . C12 . C13 . 117.3(12) yes
C11 . C12 . H12 . 120.6 no
C13 . C12 . H12 . 122.0 no
C12 . C13 . C14 . 120.3(12) yes
C12 . C13 . H13 . 119.0 no
C14 . C13 . H13 . 120.6 no
C13 . C14 . C15 . 119.8(12) yes
C13 . C14 . H14 . 120.1 no
C15 . C14 . H14 . 120.1 no
C14 . C15 . N3 . 121.5(11) yes
C14 . C15 . O13 . 123.6(11) yes
N3 . C15 . O13 . 114.8(9) yes
C17 . C16 . N4 . 123.5(12) yes
C17 . C16 . H16 . 117.8 no
N4 . C16 . H16 . 118.8 no
C16 . C17 . C18 . 119.1(13) yes
C16 . C17 . H17 . 122.7 no
C18 . C17 . H17 . 118.2 no
C17 . C18 . C19 . 119.7(13) yes
C17 . C18 . H18 . 122.6 no
C19 . C18 . H18 . 117.3 no
C18 . C19 . C20 . 118.9(13) yes
C18 . C19 . H19 . 122.5 no
C20 . C19 . H19 . 118.6 no
C19 . C20 . N4 . 121.1(12) yes
C19 . C20 . O14 . 122.9(11) yes
N4 . C20 . O14 . 115.9(9) yes
C22 . C21 . N5 . 120.5(10) yes
C22 . C21 . H21 . 120.4 no
N5 . C21 . H21 . 119.1 no
C21 . C22 . C23 . 120.9(11) yes
C21 . C22 . H22 . 118.7 no
C23 . C22 . H22 . 119.9 no
C22 . C23 . C24 . 118.7(11) yes
C22 . C23 . H23 . 121.1 no
C24 . C23 . H23 . 120.2 no
C23 . C24 . C25 . 119.5(10) yes
C23 . C24 . H24 . 119.5 no
C25 . C24 . H24 . 120.9 no
C24 . C25 . N5 . 120.5(9) yes
C24 . C25 . O3 . 121.9(9) yes
N5 . C25 . O3 . 117.6(9) yes
C27 . C26 . N6 . 123.0(11) yes
C27 . C26 . H26 . 119.7 no
N6 . C26 . H26 . 117.2 no
C26 . C27 . C28 . 118.6(10) yes
C26 . C27 . H27 . 120.6 no
C28 . C27 . H27 . 120.5 no
C27 . C28 . C29 . 119.4(12) yes
C27 . C28 . H28 . 119.6 no
C29 . C28 . H28 . 121.0 no
C28 . C29 . C30 . 118.8(12) yes
C28 . C29 . H29 . 119.3 no
C30 . C29 . H29 . 121.9 no
C29 . C30 . N6 . 120.6(9) yes
C29 . C30 . O4 . 121.8(10) yes
N6 . C30 . O4 . 117.5(10) yes
C32 . C31 . N7 . 121.9(11) yes
C32 . C31 . H31 . 118.0 no
N7 . C31 . H31 . 120.1 no
C31 . C32 . C33 . 121.5(11) yes
C31 . C32 . H32 . 121.1 no
C33 . C32 . H32 . 117.4 no
C32 . C33 . C34 . 117.1(11) yes
C32 . C33 . H33 . 123.9 no
C34 . C33 . H33 . 119.0 no
C33 . C34 . C35 . 120.8(11) yes
C33 . C34 . H34 . 121.2 no
C35 . C34 . H34 . 118.0 no
C34 . C35 . N7 . 119.1(10) yes
C34 . C35 . O7 . 122.1(10) yes
N7 . C35 . O7 . 118.7(9) yes
C37 . C36 . N8 . 122.7(11) yes
C37 . C36 . H36 . 119.5 no
N8 . C36 . H36 . 117.7 no
C36 . C37 . C38 . 118.1(12) yes
C36 . C37 . H37 . 120.5 no
C38 . C37 . H37 . 121.3 no
C37 . C38 . C39 . 121.8(12) yes
C37 . C38 . H38 . 119.6 no
C39 . C38 . H38 . 118.6 no
C38 . C39 . C40 . 118.0(11) yes
C38 . C39 . H39 . 121.8 no
C40 . C39 . H39 . 120.1 no
C39 . C40 . N8 . 120.6(10) yes
C39 . C40 . O8 . 122.0(10) yes
N8 . C40 . O8 . 117.3(9) yes
C42 . C41 . N9 . 124.6(10) yes
C42 . C41 . H41 . 116.3 no
N9 . C41 . H41 . 119.1 no
C41 . C42 . C43 . 116.9(10) yes
C41 . C42 . H42 . 123.1 no
C43 . C42 . H42 . 119.9 no
C42 . C43 . C44 . 119.9(11) yes
C42 . C43 . H43 . 120.6 no
C44 . C43 . H43 . 119.6 no
C43 . C44 . C45 . 119.0(10) yes
C43 . C44 . H44 . 120.9 no
C45 . C44 . H44 . 120.1 no
C44 . C45 . N9 . 120.3(9) yes
C44 . C45 . O9 . 121.0(9) yes
N9 . C45 . O9 . 118.7(9) yes
C47 . C46 . N10 . 120.9(11) yes
C47 . C46 . H46 . 120.4 no
N10 . C46 . H46 . 118.4 no
C46 . C47 . C48 . 121.1(10) yes
C46 . C47 . H47 . 118.6 no
C48 . C47 . H47 . 120.2 no
C47 . C48 . C49 . 119.1(11) yes
C47 . C48 . H48 . 120.5 no
C49 . C48 . H48 . 120.2 no
C48 . C49 . C50 . 117.3(11) yes
C48 . C49 . H49 . 119.7 no
C50 . C49 . H49 . 122.8 no
C49 . C50 . N10 . 121.7(8) yes
C49 . C50 . O10 . 120.2(9) yes
N10 . C50 . O10 . 118.1(9) yes
C52 . C51 . N11 . 123.6(11) yes
C52 . C51 . H51 . 114.8 no
N11 . C51 . H51 . 121.6 no
C51 . C52 . C53 . 117.2(11) yes
C51 . C52 . H52 . 123.7 no
C53 . C52 . H52 . 118.8 no
C52 . C53 . C54 . 120.0(11) yes
C52 . C53 . H53 . 121.9 no
C54 . C53 . H53 . 118.1 no
C53 . C54 . C55 . 119.8(11) yes
C53 . C54 . H54 . 122.0 no
C55 . C54 . H54 . 118.2 no
C54 . C55 . N11 . 118.3(10) yes
C54 . C55 . O5 . 122.6(10) yes
N11 . C55 . O5 . 119.0(9) yes
C57 . C56 . N12 . 121.4(11) yes
C57 . C56 . H56 . 118.1 no
N12 . C56 . H56 . 120.5 no
C56 . C57 . C58 . 118.5(11) yes
C56 . C57 . H57 . 121.9 no
C58 . C57 . H57 . 119.7 no
C57 . C58 . C59 . 119.0(11) yes
C57 . C58 . H58 . 121.0 no
C59 . C58 . H58 . 120.0 no
C58 . C59 . C60 . 119.7(11) yes
C58 . C59 . H59 . 120.0 no
C60 . C59 . H59 . 120.3 no
C59 . C60 . N12 . 119.5(10) yes
C59 . C60 . O6 . 121.1(10) yes
N12 . C60 . O6 . 119.4(10) yes
C62 . C61 . N13 . 124.9(12) yes
C62 . C61 . H61 . 118.4 no
N13 . C61 . H61 . 116.7 no
C61 . C62 . C63 . 117.8(12) yes
C61 . C62 . H62 . 120.7 no
C63 . C62 . H62 . 121.4 no
C62 . C63 . C64 . 119.6(12) yes
C62 . C63 . H63 . 118.5 no
C64 . C63 . H63 . 121.9 no
C63 . C64 . C65 . 118.2(12) yes
C63 . C64 . H64 . 119.6 no
C65 . C64 . H64 . 122.3 no
C64 . C65 . N13 . 121.1(11) yes
C64 . C65 . O23 . 121.9(11) yes
N13 . C65 . O23 . 117.0(10) yes
C67 . C66 . N14 . 121.7(13) yes
C67 . C66 . H66 . 117.4 no
N14 . C66 . H66 . 120.8 no
C66 . C67 . C68 . 119.9(13) yes
C66 . C67 . H67 . 122.9 no
C68 . C67 . H67 . 117.2 no
C67 . C68 . C69 . 118.3(13) yes
C67 . C68 . H68 . 122.9 no
C69 . C68 . H68 . 118.8 no
C68 . C69 . C70 . 120.7(13) yes
C68 . C69 . H69 . 121.1 no
C70 . C69 . H69 . 118.2 no
C69 . C70 . N14 . 119.8(11) yes
C69 . C70 . O22 . 124.4(11) yes
N14 . C70 . O22 . 115.8(10) yes
C72 . C71 . N15 . 123.2(12) yes
C72 . C71 . H71 . 116.9 no
N15 . C71 . H71 . 119.7 no
C71 . C72 . C73 . 118.1(12) yes
C71 . C72 . H72 . 121.4 no
C73 . C72 . H72 . 120.4 no
C72 . C73 . C74 . 119.3(11) yes
C72 . C73 . H73 . 120.6 no
C74 . C73 . H73 . 119.7 no
C73 . C74 . C75 . 120.7(12) yes
C73 . C74 . H74 . 121.4 no
C75 . C74 . H74 . 118.0 no
C74 . C75 . N15 . 120.4(10) yes
C74 . C75 . O19 . 122.1(10) yes
N15 . C75 . O19 . 117.4(9) yes
C77 . C76 . N16 . 122.0(12) yes
C77 . C76 . H76 . 122.0 no
N16 . C76 . H76 . 116.0 no
C76 . C77 . C78 . 120.3(13) yes
C76 . C77 . H77 . 118.4 no
C78 . C77 . H77 . 121.3 no
C77 . C78 . C79 . 120.4(14) yes
C77 . C78 . H78 . 119.0 no
C79 . C78 . H78 . 120.6 no
C78 . C79 . C80 . 118.9(13) yes
C78 . C79 . H79 . 119.5 no
C80 . C79 . H79 . 121.5 no
C79 . C80 . N16 . 119.7(10) yes
C79 . C80 . O18 . 122.8(11) yes
N16 . C80 . O18 . 117.4(10) yes
C82 . C81 . N17 . 122.6(11) yes
C82 . C81 . H81 . 119.1 no
N17 . C81 . H81 . 118.3 no
C81 . C82 . C83 . 118.6(9) yes
C81 . C82 . H82 . 121.0 no
C83 . C82 . H82 . 120.4 no
C82 . C83 . C84 . 119.9(9) yes
C82 . C83 . H83 . 120.5 no
C84 . C83 . H83 . 119.5 no
C83 . C84 . C85 . 118.1(10) yes
C83 . C84 . H84 . 120.9 no
C85 . C84 . H84 . 120.7 no
C84 . C85 . N17 . 121.1(8) yes
C84 . C85 . O20 . 120.5(10) yes
N17 . C85 . O20 . 118.3(9) yes
C87 . C86 . N18 . 124.0(14) yes
C87 . C86 . H86 . 117.5 no
N18 . C86 . H86 . 118.5 no
C86 . C87 . C88 . 120.6(13) yes
C86 . C87 . H87 . 121.4 no
C88 . C87 . H87 . 117.7 no
C87 . C88 . C89 . 115.4(14) yes
C87 . C88 . H88 . 124.1 no
C89 . C88 . H88 . 120.4 no
C88 . C89 . C90 . 120.3(14) yes
C88 . C89 . H89 . 119.1 no
C90 . C89 . H89 . 120.5 no
C89 . C90 . N18 . 123.6(11) yes
C89 . C90 . O21 . 120.7(11) yes
N18 . C90 . O21 . 115.7(10) yes
C61 . N13 . C65 . 118.3(10) yes
C61 . N13 . Cu9 . 127.4(8) yes
C65 . N13 . Cu9 . 114.2(8) yes
C66 . N14 . C70 . 119.6(10) yes
C66 . N14 . Cu10 . 125.7(9) yes
C70 . N14 . Cu10 . 114.6(7) yes
C71 . N15 . C75 . 118.2(9) yes
C71 . N15 . Cu12 . 125.8(8) yes
C75 . N15 . Cu12 . 115.4(7) yes
C76 . N16 . C80 . 118.7(10) yes
C76 . N16 . Cu12 . 125.6(9) yes
C80 . N16 . Cu12 . 115.7(8) yes
C81 . N17 . C85 . 119.6(9) yes
C81 . N17 . Cu11 . 125.1(8) yes
C85 . N17 . Cu11 . 115.0(6) yes
C90 . N18 . C86 . 115.9(11) yes
C90 . N18 . Cu11 . 118.3(7) yes
C86 . N18 . Cu11 . 125.5(9) yes
Dy3 2_756 O17 . Cu10 2_756 109.5(3) yes
Dy3 2_756 O17 . Dy3 . 109.6(3) yes
Cu10 2_756 O17 . Dy3 . 109.1(3) yes
Dy3 2_756 O17 . Cu9 . 109.4(3) yes
Cu10 2_756 O17 . Cu9 . 110.0(3) yes
Dy3 . O17 . Cu9 . 109.3(3) yes
C80 . O18 . Dy3 2_756 136.9(6) yes
C80 . O18 . Cu10 . 124.8(6) yes
Dy3 2_756 O18 . Cu10 . 97.9(3) yes
C75 . O19 . Dy3 2_756 141.1(6) yes
C75 . O19 . Cu9 . 119.1(7) yes
Dy3 2_756 O19 . Cu9 . 99.4(3) yes
C85 . O20 . Dy3 . 136.9(7) yes
C85 . O20 . Cu10 . 123.4(7) yes
Dy3 . O20 . Cu10 . 99.5(2) yes
C90 . O21 . Dy3 . 142.7(6) yes
C90 . O21 . Cu9 . 118.9(6) yes
Dy3 . O21 . Cu9 . 98.2(3) yes
C70 . O22 . Cu10 . 76.0(6) yes
C70 . O22 . Cu12 . 127.3(7) yes
Cu10 . O22 . Cu12 . 108.0(3) yes
C70 . O22 . Cu11 . 125.7(6) yes
Cu10 . O22 . Cu11 . 103.9(3) yes
Cu12 . O22 . Cu11 . 104.8(3) yes
C65 . O23 . Cu9 . 75.3(6) yes
C65 . O23 . Cu12 . 127.3(6) yes
Cu9 . O23 . Cu12 . 107.0(3) yes
C65 . O23 . Cu11 . 126.2(6) yes
Cu9 . O23 . Cu11 . 104.7(3) yes
Cu12 . O23 . Cu11 . 104.6(3) yes
Cu11 . O24 . H242 . 106.0 no
Cu11 . O24 . H241 . 145.2 no
H242 . O24 . H241 . 105.1 no
Cu10 2_756 Dy3 . Dy3 2_756 57.01(3) yes
Cu10 2_756 Dy3 . O19 2_756 99.30(16) yes
Dy3 2_756 Dy3 . O19 2_756 91.57(15) yes
Cu10 2_756 Dy3 . O21 . 84.13(16) yes
Dy3 2_756 Dy3 . O21 . 92.06(16) yes
O19 2_756 Dy3 . O21 . 176.0(2) yes
Cu10 2_756 Dy3 . O18 2_756 38.75(15) yes
Dy3 2_756 Dy3 . O18 2_756 92.92(15) yes
O19 2_756 Dy3 . O18 2_756 84.6(3) yes
O21 . Dy3 . O18 2_756 96.9(3) yes
Cu10 2_756 Dy3 . O20 . 145.49(16) yes
Dy3 2_756 Dy3 . O20 . 91.70(15) yes
O19 2_756 Dy3 . O20 . 95.4(3) yes
O21 . Dy3 . O20 . 82.8(3) yes
O18 2_756 Dy3 . O20 . 175.4(2) yes
Cu10 2_756 Dy3 . O17 2_756 87.74(15) yes
Dy3 2_756 Dy3 . O17 2_756 35.15(15) yes
O19 2_756 Dy3 . O17 2_756 68.3(2) yes
O21 . Dy3 . O17 2_756 114.1(2) yes
O18 2_756 Dy3 . O17 2_756 115.1(2) yes
Cu10 2_756 Dy3 . O17 . 31.59(18) yes
Dy3 2_756 Dy3 . O17 . 35.30(17) yes
O19 2_756 Dy3 . O17 . 114.5(2) yes
O21 . Dy3 . O17 . 69.5(2) yes
O18 2_756 Dy3 . O17 . 69.9(2) yes
Cu10 2_756 Dy3 . Cu12 2_756 62.07(3) yes
Dy3 2_756 Dy3 . Cu12 2_756 87.84(2) yes
O19 2_756 Dy3 . Cu12 2_756 42.53(18) yes
O21 . Dy3 . Cu12 2_756 139.36(18) yes
O18 2_756 Dy3 . Cu12 2_756 42.60(19) yes
Cu10 2_756 Dy3 . Cu9 . 53.94(3) yes
Dy3 2_756 Dy3 . Cu9 . 56.90(3) yes
O19 2_756 Dy3 . Cu9 . 145.68(14) yes
O21 . Dy3 . Cu9 . 38.32(15) yes
O18 2_756 Dy3 . Cu9 . 84.00(17) yes
Cu10 2_756 Dy3 . Cl8 . 122.02(8) yes
Dy3 2_756 Dy3 . Cl8 . 178.74(8) yes
O19 2_756 Dy3 . Cl8 . 89.39(17) yes
O21 . Dy3 . Cl8 . 87.01(18) yes
O18 2_756 Dy3 . Cl8 . 86.35(17) yes
O20 . Dy3 . O17 2_756 69.0(2) yes
O20 . Dy3 . O17 . 114.1(2) yes
O17 2_756 Dy3 . O17 . 70.4(3) yes
O20 . Dy3 . Cu12 2_756 137.83(19) yes
O17 2_756 Dy3 . Cu12 2_756 87.95(17) yes
O17 . Dy3 . Cu12 2_756 88.52(17) yes
O20 . Dy3 . Cu9 . 98.46(17) yes
O17 2_756 Dy3 . Cu9 . 87.66(16) yes
O17 . Dy3 . Cu9 . 31.45(16) yes
Cu12 2_756 Dy3 . Cu9 . 115.96(3) yes
O20 . Dy3 . Cl8 . 89.03(17) yes
O17 2_756 Dy3 . Cl8 . 146.10(17) yes
O17 . Dy3 . Cl8 . 143.45(19) yes
Cu12 2_756 Dy3 . Cl8 . 92.32(7) yes
Cu9 . Dy3 . Cl8 . 121.97(8) yes
Cu1 . Cl1 . Cu2 . 77.32(9) yes
Cu3 . Cl2 . Cu4 . 77.43(9) yes
C5 . N1 . C1 . 119.1(10) yes
C5 . N1 . Cu1 . 113.6(7) yes
C1 . N1 . Cu1 . 127.2(7) yes
C10 . N2 . C6 . 117.3(9) yes
C10 . N2 . Cu3 . 114.9(7) yes
C6 . N2 . Cu3 . 127.8(8) yes
C15 . N3 . C11 . 116.7(10) yes
C15 . N3 . Cu4 . 116.2(8) yes
C11 . N3 . Cu4 . 127.0(8) yes
C20 . N4 . C16 . 117.7(10) yes
C20 . N4 . Cu2 . 114.6(7) yes
C16 . N4 . Cu2 . 127.2(8) yes
C21 . N5 . C25 . 119.6(9) yes
C21 . N5 . Cu5 . 124.1(7) yes
C25 . N5 . Cu5 . 116.2(6) yes
C30 . N6 . C26 . 119.4(10) yes
C30 . N6 . Cu5 . 117.2(6) yes
C26 . N6 . Cu5 . 123.0(8) yes
C31 . N7 . C35 . 119.6(9) yes
C31 . N7 . Cu6 . 123.0(8) yes
C35 . N7 . Cu6 . 117.3(7) yes
C36 . N8 . C40 . 118.7(9) yes
C36 . N8 . Cu6 . 127.2(8) yes
C40 . N8 . Cu6 . 114.1(7) yes
C41 . N9 . C45 . 119.2(9) yes
C41 . N9 . Cu8 . 123.7(7) yes
C45 . N9 . Cu8 . 116.9(6) yes
C46 . N10 . C50 . 119.7(9) yes
C46 . N10 . Cu8 . 122.9(8) yes
C50 . N10 . Cu8 . 117.3(6) yes
C55 . N11 . C51 . 121.1(10) yes
C55 . N11 . Cu7 . 114.5(7) yes
C51 . N11 . Cu7 . 124.1(8) yes
C56 . N12 . C60 . 121.7(10) yes
C56 . N12 . Cu7 . 122.8(8) yes
C60 . N12 . Cu7 . 115.4(7) yes
Cu1 . O1 . Cu2 . 109.1(3) yes
Cu1 . O1 . Dy2 . 109.7(3) yes
Cu2 . O1 . Dy2 . 108.6(2) yes
Cu1 . O1 . Dy1 . 109.5(2) yes
Cu2 . O1 . Dy1 . 108.3(3) yes
Dy2 . O1 . Dy1 . 111.5(3) yes
Cu3 . O2 . Cu4 . 110.7(3) yes
Cu3 . O2 . Dy2 . 109.3(3) yes
Cu4 . O2 . Dy2 . 107.5(2) yes
Cu3 . O2 . Dy1 . 108.9(2) yes
Cu4 . O2 . Dy1 . 110.0(3) yes
Dy2 . O2 . Dy1 . 110.3(3) yes
C25 . O3 . Cu1 . 120.6(6) yes
C25 . O3 . Dy1 . 140.4(6) yes
Cu1 . O3 . Dy1 . 98.5(2) yes
C30 . O4 . Cu3 . 129.5(6) yes
C30 . O4 . Dy1 . 132.4(6) yes
Cu3 . O4 . Dy1 . 97.9(2) yes
C55 . O5 . Cu4 . 126.3(6) yes
C55 . O5 . Dy1 . 136.0(6) yes
Cu4 . O5 . Dy1 . 97.6(3) yes
C60 . O6 . Cu2 . 124.3(6) yes
C60 . O6 . Dy1 . 136.8(6) yes
Cu2 . O6 . Dy1 . 98.7(2) yes
C35 . O7 . Cu1 . 125.8(6) yes
C35 . O7 . Dy2 . 136.3(6) yes
Cu1 . O7 . Dy2 . 97.8(3) yes
C40 . O8 . Cu3 . 117.2(6) yes
C40 . O8 . Cu6 . 75.1(5) yes
Cu3 . O8 . Cu6 . 97.4(2) yes
C40 . O8 . Dy2 . 144.3(6) yes
Cu3 . O8 . Dy2 . 97.9(3) yes
Cu6 . O8 . Dy2 . 108.1(3) yes
C45 . O9 . Cu4 . 120.5(6) yes
C45 . O9 . Dy2 . 142.4(6) yes
Cu4 . O9 . Dy2 . 96.8(2) yes
C50 . O10 . Cu2 . 121.0(6) yes
C50 . O10 . Dy2 . 140.0(6) yes
Cu2 . O10 . Dy2 . 98.7(2) yes
C5 . O11 . Cu1 . 75.9(5) yes
C5 . O11 . Cu5 . 126.0(6) yes
Cu1 . O11 . Cu5 . 108.7(3) yes
C5 . O11 . Cu6 . 127.9(6) yes
Cu1 . O11 . Cu6 . 104.2(2) yes
Cu5 . O11 . Cu6 . 103.7(3) yes
C10 . O12 . Cu3 . 77.1(6) yes
C10 . O12 . Cu5 . 125.9(6) yes
Cu3 . O12 . Cu5 . 108.9(3) yes
C10 . O12 . Cu6 . 125.8(6) yes
Cu3 . O12 . Cu6 . 104.6(2) yes
Cu5 . O12 . Cu6 . 105.2(3) yes
C15 . O13 . Cu4 . 75.9(6) yes
C15 . O13 . Cu7 . 129.1(6) yes
Cu4 . O13 . Cu7 . 104.4(2) yes
C15 . O13 . Cu8 . 125.0(6) yes
Cu4 . O13 . Cu8 . 106.5(3) yes
Cu7 . O13 . Cu8 . 104.1(3) yes
C20 . O14 . Cu2 . 75.0(6) yes
C20 . O14 . Cu7 . 126.4(6) yes
Cu2 . O14 . Cu7 . 108.6(2) yes
C20 . O14 . Cu8 . 128.0(6) yes
Cu2 . O14 . Cu8 . 103.8(3) yes
Cu7 . O14 . Cu8 . 103.7(3) yes
Cu6 . O15 . H151 . 105.6 no
Cu6 . O15 . H152 . 135.8 no
H151 . O15 . H152 . 101.5 no
Cu7 . O16 . H162 . 146.1 no
Cu7 . O16 . H161 . 105.5 no
H162 . O16 . H161 . 104.9 no
O3 . Cu1 . Cl1 . 107.3(2) yes
O3 . Cu1 . O7 . 134.3(3) yes
Cl1 . Cu1 . O7 . 114.15(19) yes
O3 . Cu1 . N1 . 95.2(3) yes
Cl1 . Cu1 . N1 . 99.5(3) yes
O7 . Cu1 . N1 . 96.3(3) yes
O3 . Cu1 . O11 . 73.5(2) yes
Cl1 . Cu1 . O11 . 152.42(16) yes
O7 . Cu1 . O11 . 78.5(2) yes
N1 . Cu1 . O11 . 53.5(3) yes
O3 . Cu1 . O1 . 81.4(2) yes
Cl1 . Cu1 . O1 . 87.0(2) yes
O7 . Cu1 . O1 . 82.2(3) yes
N1 . Cu1 . O1 . 173.3(3) yes
O11 . Cu1 . O1 . 119.8(2) yes
O3 . Cu1 . Cu2 . 94.96(17) yes
Cl1 . Cu1 . Cu2 . 51.50(7) yes
O7 . Cu1 . Cu2 . 95.88(18) yes
N1 . Cu1 . Cu2 . 151.0(3) yes
O11 . Cu1 . Cu2 . 155.26(15) yes
O3 . Cu1 . Cu6 . 92.36(18) yes
Cl1 . Cu1 . Cu6 . 159.80(8) yes
O7 . Cu1 . Cu6 . 49.88(17) yes
N1 . Cu1 . Cu6 . 73.3(3) yes
O11 . Cu1 . Cu6 . 30.23(14) yes
O3 . Cu1 . Dy2 . 106.4(2) yes
Cl1 . Cu1 . Dy2 . 106.96(7) yes
O7 . Cu1 . Dy2 . 43.80(18) yes
N1 . Cu1 . Dy2 . 138.5(2) yes
O11 . Cu1 . Dy2 . 98.91(14) yes
O3 . Cu1 . Dy1 . 42.79(18) yes
Cl1 . Cu1 . Dy1 . 103.15(8) yes
O7 . Cu1 . Dy1 . 107.16(19) yes
N1 . Cu1 . Dy1 . 136.6(2) yes
O11 . Cu1 . Dy1 . 95.55(15) yes
O1 . Cu1 . Cu2 . 35.58(19) yes
O1 . Cu1 . Cu6 . 101.0(2) yes
Cu2 . Cu1 . Cu6 . 133.26(5) yes
O1 . Cu1 . Dy2 . 38.79(19) yes
Cu2 . Cu1 . Dy2 . 62.76(3) yes
Cu6 . Cu1 . Dy2 . 70.87(3) yes
O1 . Cu1 . Dy1 . 39.07(17) yes
Cu2 . Cu1 . Dy1 . 62.80(3) yes
Cu6 . Cu1 . Dy1 . 94.49(4) yes
Dy2 . Cu1 . Dy1 . 66.94(3) yes
Cu1 . Cu2 . Cl1 . 51.19(7) yes
Cu1 . Cu2 . O6 . 95.55(17) yes
Cl1 . Cu2 . O6 . 107.9(2) yes
Cu1 . Cu2 . O10 . 96.71(19) yes
Cl1 . Cu2 . O10 . 115.3(2) yes
O6 . Cu2 . O10 . 132.7(3) yes
Cu1 . Cu2 . N4 . 149.5(3) yes
Cl1 . Cu2 . N4 . 98.3(3) yes
O6 . Cu2 . N4 . 94.1(3) yes
O10 . Cu2 . N4 . 97.8(3) yes
Cu1 . Cu2 . O14 . 156.19(15) yes
Cl1 . Cu2 . O14 . 151.65(16) yes
O6 . Cu2 . O14 . 72.6(2) yes
O10 . Cu2 . O14 . 78.1(2) yes
N4 . Cu2 . O14 . 53.9(3) yes
Cu1 . Cu2 . O1 . 35.3(2) yes
Cl1 . Cu2 . O1 . 86.4(2) yes
O6 . Cu2 . O1 . 81.8(2) yes
O10 . Cu2 . O1 . 82.5(2) yes
N4 . Cu2 . O1 . 174.5(3) yes
Cu1 . Cu2 . Cu8 . 135.29(5) yes
Cl1 . Cu2 . Cu8 . 158.18(7) yes
O6 . Cu2 . Cu8 . 92.82(18) yes
O10 . Cu2 . Cu8 . 48.8(2) yes
N4 . Cu2 . Cu8 . 72.8(3) yes
Cu1 . Cu2 . Dy2 . 63.19(3) yes
Cl1 . Cu2 . Dy2 . 107.08(8) yes
O6 . Cu2 . Dy2 . 106.29(18) yes
O10 . Cu2 . Dy2 . 43.57(17) yes
N4 . Cu2 . Dy2 . 140.1(3) yes
Cu1 . Cu2 . Dy1 . 63.36(3) yes
Cl1 . Cu2 . Dy1 . 103.37(7) yes
O6 . Cu2 . Dy1 . 42.60(17) yes
O10 . Cu2 . Dy1 . 106.73(18) yes
N4 . Cu2 . Dy1 . 135.7(3) yes
O14 . Cu2 . O1 . 121.1(2) yes
O14 . Cu2 . Cu8 . 30.25(14) yes
O1 . Cu2 . Cu8 . 103.7(2) yes
O14 . Cu2 . Dy2 . 99.60(14) yes
O1 . Cu2 . Dy2 . 39.28(18) yes
Cu8 . Cu2 . Dy2 . 72.29(3) yes
O14 . Cu2 . Dy1 . 95.55(14) yes
O1 . Cu2 . Dy1 . 39.66(18) yes
Cu8 . Cu2 . Dy1 . 96.47(4) yes
Dy2 . Cu2 . Dy1 . 67.27(3) yes
O8 . Cu3 . O4 . 132.8(3) yes
O8 . Cu3 . Cl2 . 101.46(19) yes
O4 . Cu3 . Cl2 . 121.2(2) yes
O8 . Cu3 . N2 . 95.5(3) yes
O4 . Cu3 . N2 . 96.3(3) yes
Cl2 . Cu3 . N2 . 99.5(3) yes
O8 . Cu3 . O12 . 76.7(2) yes
O4 . Cu3 . O12 . 74.5(2) yes
Cl2 . Cu3 . O12 . 151.91(16) yes
N2 . Cu3 . O12 . 53.5(3) yes
O8 . Cu3 . O2 . 81.4(2) yes
O4 . Cu3 . O2 . 82.1(2) yes
Cl2 . Cu3 . O2 . 86.4(2) yes
N2 . Cu3 . O2 . 173.8(3) yes
O12 . Cu3 . O2 . 120.4(2) yes
O8 . Cu3 . Cu4 . 95.22(17) yes
O4 . Cu3 . Cu4 . 95.37(18) yes
Cl2 . Cu3 . Cu4 . 52.66(7) yes
N2 . Cu3 . Cu4 . 151.7(3) yes
O12 . Cu3 . Cu4 . 154.79(15) yes
O8 . Cu3 . Cu6 . 47.73(17) yes
O4 . Cu3 . Cu6 . 93.9(2) yes
Cl2 . Cu3 . Cu6 . 144.85(8) yes
N2 . Cu3 . Cu6 . 72.1(3) yes
O12 . Cu3 . Cu6 . 30.02(13) yes
O8 . Cu3 . Dy2 . 42.30(17) yes
O4 . Cu3 . Dy2 . 107.22(18) yes
Cl2 . Cu3 . Dy2 . 98.36(7) yes
N2 . Cu3 . Dy2 . 136.8(3) yes
O12 . Cu3 . Dy2 . 98.35(14) yes
O8 . Cu3 . Dy1 . 104.79(19) yes
O4 . Cu3 . Dy1 . 43.41(17) yes
Cl2 . Cu3 . Dy1 . 111.74(8) yes
N2 . Cu3 . Dy1 . 137.8(2) yes
O12 . Cu3 . Dy1 . 95.58(14) yes
O2 . Cu3 . Cu4 . 34.4(2) yes
O2 . Cu3 . Cu6 . 102.0(2) yes
Cu4 . Cu3 . Cu6 . 132.51(5) yes
O2 . Cu3 . Dy2 . 39.35(18) yes
Cu4 . Cu3 . Dy2 . 62.07(3) yes
Cu6 . Cu3 . Dy2 . 70.69(3) yes
O2 . Cu3 . Dy1 . 39.34(17) yes
Cu4 . Cu3 . Dy1 . 63.04(4) yes
Cu6 . Cu3 . Dy1 . 94.88(4) yes
Dy2 . Cu3 . Dy1 . 66.83(3) yes
Cu3 . Cu4 . Cl2 . 49.91(7) yes
Cu3 . Cu4 . O9 . 98.29(18) yes
Cl2 . Cu4 . O9 . 103.0(2) yes
Cu3 . Cu4 . O5 . 93.96(19) yes
Cl2 . Cu4 . O5 . 117.7(2) yes
O9 . Cu4 . O5 . 134.9(3) yes
Cu3 . Cu4 . N3 . 149.6(3) yes
Cl2 . Cu4 . N3 . 100.2(3) yes
O9 . Cu4 . N3 . 93.8(3) yes
O5 . Cu4 . N3 . 97.0(3) yes
Cu3 . Cu4 . O13 . 157.25(16) yes
Cl2 . Cu4 . O13 . 152.53(16) yes
O9 . Cu4 . O13 . 75.7(2) yes
O5 . Cu4 . O13 . 76.5(2) yes
N3 . Cu4 . O13 . 53.1(3) yes
Cu3 . Cu4 . O2 . 34.88(19) yes
Cl2 . Cu4 . O2 . 84.1(2) yes
O9 . Cu4 . O2 . 84.0(2) yes
O5 . Cu4 . O2 . 81.8(3) yes
N3 . Cu4 . O2 . 175.5(3) yes
Cu3 . Cu4 . Cu7 . 132.55(5) yes
Cl2 . Cu4 . Cu7 . 161.83(8) yes
O9 . Cu4 . Cu7 . 94.57(19) yes
O5 . Cu4 . Cu7 . 48.18(19) yes
N3 . Cu4 . Cu7 . 73.5(3) yes
Cu3 . Cu4 . Dy2 . 63.88(4) yes
Cl2 . Cu4 . Dy2 . 97.85(8) yes
O9 . Cu4 . Dy2 . 43.68(18) yes
O5 . Cu4 . Dy2 . 108.6(2) yes
N3 . Cu4 . Dy2 . 136.7(2) yes
Cu3 . Cu4 . Dy1 . 62.90(3) yes
Cl2 . Cu4 . Dy1 . 109.08(7) yes
O9 . Cu4 . Dy1 . 106.55(19) yes
O5 . Cu4 . Dy1 . 43.87(19) yes
N3 . Cu4 . Dy1 . 138.9(3) yes
O13 . Cu4 . O2 . 122.4(2) yes
O13 . Cu4 . Cu7 . 29.91(13) yes
O2 . Cu4 . Cu7 . 102.7(2) yes
O13 . Cu4 . Dy2 . 99.22(14) yes
O2 . Cu4 . Dy2 . 40.62(17) yes
Cu7 . Cu4 . Dy2 . 98.14(4) yes
O13 . Cu4 . Dy1 . 97.31(14) yes
O2 . Cu4 . Dy1 . 38.97(19) yes
Cu7 . Cu4 . Dy1 . 69.65(3) yes
Dy2 . Cu4 . Dy1 . 67.40(3) yes
Cl5 . Cu5 . O11 . 94.3(2) yes
Cl5 . Cu5 . N5 . 99.5(2) yes
O11 . Cu5 . N5 . 92.7(3) yes
Cl5 . Cu5 . N6 . 100.0(2) yes
O11 . Cu5 . N6 . 163.0(3) yes
N5 . Cu5 . N6 . 94.0(4) yes
Cl5 . Cu5 . O12 . 95.1(2) yes
O11 . Cu5 . O12 . 75.1(3) yes
N5 . Cu5 . O12 . 161.6(3) yes
N6 . Cu5 . O12 . 94.4(3) yes
Cl5 . Cu5 . Cu6 . 93.36(8) yes
O11 . Cu5 . Cu6 . 37.9(2) yes
N5 . Cu5 . Cu6 . 129.9(2) yes
N6 . Cu5 . Cu6 . 131.1(3) yes
O12 . Cu5 . Cu6 . 37.3(2) yes
O15 . Cu6 . Cu5 . 87.3(2) yes
O15 . Cu6 . O11 . 88.7(3) yes
Cu5 . Cu6 . O11 . 38.4(2) yes
O15 . Cu6 . O12 . 91.2(3) yes
Cu5 . Cu6 . O12 . 37.5(2) yes
O11 . Cu6 . O12 . 75.7(3) yes
O15 . Cu6 . N7 . 98.5(3) yes
Cu5 . Cu6 . N7 . 133.0(3) yes
O11 . Cu6 . N7 . 94.9(3) yes
O12 . Cu6 . N7 . 166.4(3) yes
O15 . Cu6 . N8 . 98.8(3) yes
Cu5 . Cu6 . N8 . 130.4(3) yes
O11 . Cu6 . N8 . 166.6(3) yes
O12 . Cu6 . N8 . 93.0(3) yes
N7 . Cu6 . N8 . 94.9(4) yes
O15 . Cu6 . O8 . 149.4(3) yes
Cu5 . Cu6 . O8 . 101.15(13) yes
O11 . Cu6 . O8 . 116.1(2) yes
O12 . Cu6 . O8 . 79.0(2) yes
N7 . Cu6 . O8 . 96.9(3) yes
O15 . Cu6 . Cu3 . 133.5(2) yes
Cu5 . Cu6 . Cu3 . 67.87(4) yes
O11 . Cu6 . Cu3 . 93.8(2) yes
O12 . Cu6 . Cu3 . 45.38(19) yes
N7 . Cu6 . Cu3 . 127.4(2) yes
O15 . Cu6 . Cu1 . 130.7(2) yes
Cu5 . Cu6 . Cu1 . 68.30(4) yes
O11 . Cu6 . Cu1 . 45.61(18) yes
O12 . Cu6 . Cu1 . 93.3(2) yes
N7 . Cu6 . Cu1 . 73.1(3) yes
N8 . Cu6 . O8 . 53.5(3) yes
N8 . Cu6 . Cu3 . 73.0(3) yes
O8 . Cu6 . Cu3 . 34.86(13) yes
N8 . Cu6 . Cu1 . 129.9(2) yes
O8 . Cu6 . Cu1 . 79.27(14) yes
Cu3 . Cu6 . Cu1 . 76.89(4) yes
O16 . Cu7 . O14 . 90.9(3) yes
O16 . Cu7 . N12 . 98.8(3) yes
O14 . Cu7 . N12 . 92.4(3) yes
O16 . Cu7 . O13 . 91.7(3) yes
O14 . Cu7 . O13 . 76.2(3) yes
N12 . Cu7 . O13 . 164.7(3) yes
O16 . Cu7 . N11 . 99.0(3) yes
O14 . Cu7 . N11 . 166.2(3) yes
N12 . Cu7 . N11 . 95.6(4) yes
O13 . Cu7 . N11 . 93.8(3) yes
O16 . Cu7 . Cu4 . 134.3(2) yes
O14 . Cu7 . Cu4 . 92.7(2) yes
N12 . Cu7 . Cu4 . 126.5(2) yes
O13 . Cu7 . Cu4 . 45.70(19) yes
N11 . Cu7 . Cu4 . 73.5(3) yes
O16 . Cu7 . Cu8 . 89.50(19) yes
O14 . Cu7 . Cu8 . 38.2(2) yes
N12 . Cu7 . Cu8 . 130.2(3) yes
O13 . Cu7 . Cu8 . 38.1(2) yes
N11 . Cu7 . Cu8 . 131.7(3) yes
Cu4 . Cu7 . Cu8 . 67.19(4) yes
Cl6 . Cu8 . Cu7 . 92.01(9) yes
Cl6 . Cu8 . N9 . 99.0(2) yes
Cu7 . Cu8 . N9 . 127.7(2) yes
Cl6 . Cu8 . O13 . 93.3(2) yes
Cu7 . Cu8 . O13 . 37.8(2) yes
N9 . Cu8 . O13 . 90.4(3) yes
Cl6 . Cu8 . O14 . 93.3(2) yes
Cu7 . Cu8 . O14 . 38.2(2) yes
N9 . Cu8 . O14 . 162.1(3) yes
O13 . Cu8 . O14 . 75.9(3) yes
Cl6 . Cu8 . N10 . 100.0(2) yes
Cu7 . Cu8 . N10 . 131.8(3) yes
N9 . Cu8 . N10 . 96.3(4) yes
O13 . Cu8 . N10 . 164.0(3) yes
O14 . Cu8 . N10 . 94.3(3) yes
Cl6 . Cu8 . Cu2 . 134.71(9) yes
Cu7 . Cu8 . Cu2 . 68.31(4) yes
N9 . Cu8 . Cu2 . 125.6(2) yes
O13 . Cu8 . Cu2 . 93.90(19) yes
O14 . Cu8 . Cu2 . 46.0(2) yes
N10 . Cu8 . Cu2 . 70.4(2) yes
Cu3 . Dy2 . Cu1 . 88.81(3) yes
Cu3 . Dy2 . Cu2 . 112.71(3) yes
Cu1 . Dy2 . Cu2 . 54.05(3) yes
Cu3 . Dy2 . Cu4 . 54.05(3) yes
Cu1 . Dy2 . Cu4 . 113.39(3) yes
Cu2 . Dy2 . Cu4 . 88.73(4) yes
Cu3 . Dy2 . O7 . 98.81(15) yes
Cu1 . Dy2 . O7 . 38.39(16) yes
Cu2 . Dy2 . O7 . 83.88(17) yes
Cu4 . Dy2 . O7 . 146.04(14) yes
Cu3 . Dy2 . O10 . 144.05(16) yes
Cu1 . Dy2 . O10 . 83.89(16) yes
Cu2 . Dy2 . O10 . 37.78(15) yes
Cu4 . Dy2 . O10 . 97.16(18) yes
O7 . Dy2 . O10 . 97.0(2) yes
Cu3 . Dy2 . Cl3 . 125.07(7) yes
Cu1 . Dy2 . Cl3 . 124.25(7) yes
Cu2 . Dy2 . Cl3 . 122.18(7) yes
Cu4 . Dy2 . Cl3 . 122.31(7) yes
O7 . Dy2 . Cl3 . 89.09(16) yes
Cu3 . Dy2 . O9 . 86.07(15) yes
Cu1 . Dy2 . O9 . 145.15(17) yes
Cu2 . Dy2 . O9 . 96.76(17) yes
Cu4 . Dy2 . O9 . 39.52(14) yes
O7 . Dy2 . O9 . 174.4(2) yes
Cu3 . Dy2 . O8 . 39.76(16) yes
Cu1 . Dy2 . O8 . 96.89(17) yes
Cu2 . Dy2 . O8 . 144.90(16) yes
Cu4 . Dy2 . O8 . 85.96(17) yes
O7 . Dy2 . O8 . 81.5(2) yes
Cu3 . Dy2 . O2 . 31.35(15) yes
Cu1 . Dy2 . O2 . 86.96(16) yes
Cu2 . Dy2 . O2 . 86.72(16) yes
Cu4 . Dy2 . O2 . 31.85(15) yes
O7 . Dy2 . O2 . 114.4(2) yes
Cu3 . Dy2 . O1 . 86.12(15) yes
Cu1 . Dy2 . O1 . 31.49(16) yes
Cu2 . Dy2 . O1 . 32.09(14) yes
Cu4 . Dy2 . O1 . 86.88(16) yes
O7 . Dy2 . O1 . 69.6(2) yes
O10 . Dy2 . Cl3 . 87.14(16) yes
O10 . Dy2 . O9 . 80.4(2) yes
Cl3 . Dy2 . O9 . 85.89(16) yes
O10 . Dy2 . O8 . 176.2(2) yes
Cl3 . Dy2 . O8 . 89.35(17) yes
O9 . Dy2 . O8 . 100.9(2) yes
O10 . Dy2 . O2 . 112.9(2) yes
Cl3 . Dy2 . O2 . 145.52(18) yes
O9 . Dy2 . O2 . 71.2(2) yes
O8 . Dy2 . O2 . 70.9(2) yes
O10 . Dy2 . O1 . 69.6(2) yes
Cl3 . Dy2 . O1 . 145.35(17) yes
O9 . Dy2 . O1 . 113.7(2) yes
O8 . Dy2 . O1 . 112.9(2) yes
O2 . Dy2 . O1 . 69.0(2) yes
Cu1 . Dy1 . Cu4 . 112.27(3) yes
Cu1 . Dy1 . Cu2 . 53.84(3) yes
Cu4 . Dy1 . Cu2 . 88.07(3) yes
Cu1 . Dy1 . Cu3 . 89.06(3) yes
Cu4 . Dy1 . Cu3 . 54.05(3) yes
Cu2 . Dy1 . Cu3 . 113.19(3) yes
Cu1 . Dy1 . O5 . 146.37(16) yes
Cu4 . Dy1 . O5 . 38.50(17) yes
Cu2 . Dy1 . O5 . 100.26(16) yes
Cu3 . Dy1 . O5 . 82.25(19) yes
Cu1 . Dy1 . O4 . 100.17(17) yes
Cu4 . Dy1 . O4 . 83.72(17) yes
Cu2 . Dy1 . O4 . 146.79(16) yes
Cu3 . Dy1 . O4 . 38.65(15) yes
O5 . Dy1 . O4 . 93.1(3) yes
Cu1 . Dy1 . O3 . 38.68(14) yes
Cu4 . Dy1 . O3 . 145.45(16) yes
Cu2 . Dy1 . O3 . 83.78(15) yes
Cu3 . Dy1 . O3 . 99.02(17) yes
O5 . Dy1 . O3 . 174.9(2) yes
Cu1 . Dy1 . Cl4 . 123.96(9) yes
Cu4 . Dy1 . Cl4 . 123.76(9) yes
Cu2 . Dy1 . Cl4 . 123.28(8) yes
Cu3 . Dy1 . Cl4 . 123.52(8) yes
O5 . Dy1 . Cl4 . 87.13(18) yes
Cu1 . Dy1 . O6 . 84.00(17) yes
Cu4 . Dy1 . O6 . 98.09(16) yes
Cu2 . Dy1 . O6 . 38.69(15) yes
Cu3 . Dy1 . O6 . 145.78(15) yes
O5 . Dy1 . O6 . 85.2(2) yes
Cu1 . Dy1 . O1 . 31.38(15) yes
Cu4 . Dy1 . O1 . 85.84(16) yes
Cu2 . Dy1 . O1 . 32.06(15) yes
Cu3 . Dy1 . O1 . 86.52(17) yes
O5 . Dy1 . O1 . 115.3(2) yes
Cu1 . Dy1 . O2 . 87.01(16) yes
Cu4 . Dy1 . O2 . 31.03(16) yes
Cu2 . Dy1 . O2 . 86.86(15) yes
Cu3 . Dy1 . O2 . 31.73(14) yes
O5 . Dy1 . O2 . 68.7(2) yes
O4 . Dy1 . O3 . 85.0(2) yes
O4 . Dy1 . Cl4 . 87.37(17) yes
O3 . Dy1 . Cl4 . 88.11(17) yes
O4 . Dy1 . O6 . 174.5(2) yes
O3 . Dy1 . O6 . 96.2(2) yes
Cl4 . Dy1 . O6 . 87.30(16) yes
O4 . Dy1 . O1 . 115.0(2) yes
O3 . Dy1 . O1 . 69.7(2) yes
Cl4 . Dy1 . O1 . 145.83(19) yes
O6 . Dy1 . O1 . 70.4(2) yes
O4 . Dy1 . O2 . 69.8(2) yes
O3 . Dy1 . O2 . 114.8(2) yes
Cl4 . Dy1 . O2 . 145.04(18) yes
O6 . Dy1 . O2 . 114.2(2) yes
O1 . Dy1 . O2 . 69.1(2) yes
Dy3 . Cu9 . Cu10 2_756 63.00(3) yes
Dy3 . Cu9 . O21 . 43.5(2) yes
Cu10 2_756 Cu9 . O21 . 96.3(2) yes
Dy3 . Cu9 . O19 . 106.32(19) yes
Cu10 2_756 Cu9 . O19 . 95.4(2) yes
O21 . Cu9 . O19 . 133.0(3) yes
Dy3 . Cu9 . N13 . 137.7(2) yes
Cu10 2_756 Cu9 . N13 . 151.0(3) yes
O21 . Cu9 . N13 . 95.5(3) yes
O19 . Cu9 . N13 . 95.7(3) yes
Dy3 . Cu9 . O23 . 98.16(14) yes
Cu10 2_756 Cu9 . O23 . 155.49(16) yes
O21 . Cu9 . O23 . 76.7(3) yes
O19 . Cu9 . O23 . 74.1(2) yes
N13 . Cu9 . O23 . 53.5(3) yes
Dy3 . Cu9 . O17 . 39.23(17) yes
Cu10 2_756 Cu9 . O17 . 35.0(2) yes
O21 . Cu9 . O17 . 82.3(3) yes
O19 . Cu9 . O17 . 81.9(3) yes
N13 . Cu9 . O17 . 174.0(4) yes
Dy3 . Cu9 . Cu11 . 70.12(3) yes
Cu10 2_756 Cu9 . Cu11 . 132.84(5) yes
O21 . Cu9 . Cu11 . 48.2(2) yes
O19 . Cu9 . Cu11 . 92.72(19) yes
N13 . Cu9 . Cu11 . 73.2(3) yes
Dy3 . Cu9 . Cl7 . 106.23(10) yes
Cu10 2_756 Cu9 . Cl7 . 52.14(9) yes
O21 . Cu9 . Cl7 . 112.5(2) yes
O19 . Cu9 . Cl7 . 110.6(2) yes
N13 . Cu9 . Cl7 . 98.9(3) yes
O23 . Cu9 . O17 . 120.5(3) yes
O23 . Cu9 . Cu11 . 30.15(14) yes
O17 . Cu9 . Cu11 . 101.34(19) yes
O23 . Cu9 . Cl7 . 152.20(17) yes
O17 . Cu9 . Cl7 . 87.2(2) yes
Cu11 . Cu9 . Cl7 . 156.23(11) yes
Dy3 2_756 Cu10 . Cu9 2_756 63.06(3) yes
Dy3 2_756 Cu10 . Cl7 2_756 105.95(9) yes
Cu9 2_756 Cu10 . Cl7 2_756 51.74(9) yes
Dy3 2_756 Cu10 . O18 . 43.3(2) yes
Cu9 2_756 Cu10 . O18 . 95.7(2) yes
Cl7 2_756 Cu10 . O18 . 111.5(2) yes
Dy3 2_756 Cu10 . O20 . 105.24(18) yes
Cu9 2_756 Cu10 . O20 . 95.3(2) yes
Cl7 2_756 Cu10 . O20 . 111.4(2) yes
O18 . Cu10 . O20 . 132.7(3) yes
Dy3 2_756 Cu10 . N14 . 137.2(3) yes
Cu9 2_756 Cu10 . N14 . 150.9(3) yes
Cl7 2_756 Cu10 . N14 . 99.1(3) yes
O18 . Cu10 . N14 . 95.3(3) yes
O20 . Cu10 . N14 . 96.8(3) yes
Dy3 2_756 Cu10 . O22 . 95.71(13) yes
Cu9 2_756 Cu10 . O22 . 155.50(16) yes
Cl7 2_756 Cu10 . O22 . 152.58(18) yes
O18 . Cu10 . O22 . 73.4(2) yes
O20 . Cu10 . O22 . 77.8(3) yes
Dy3 2_756 Cu10 . O17 2_756 39.32(18) yes
Cu9 2_756 Cu10 . O17 2_756 35.0(2) yes
Cl7 2_756 Cu10 . O17 2_756 86.7(2) yes
O18 . Cu10 . O17 2_756 82.1(3) yes
O20 . Cu10 . O17 2_756 81.2(3) yes
N14 . Cu10 . O22 . 53.6(3) yes
N14 . Cu10 . O17 2_756 174.2(4) yes
O22 . Cu10 . O17 2_756 120.6(3) yes
O22 . Cu12 . N15 . 162.8(4) yes
O22 . Cu12 . O23 . 75.1(3) yes
N15 . Cu12 . O23 . 92.1(3) yes
O22 . Cu12 . N16 . 92.9(3) yes
N15 . Cu12 . N16 . 97.1(3) yes
O23 . Cu12 . N16 . 163.7(3) yes
O22 . Cu12 . Dy3 2_756 90.2(2) yes
N15 . Cu12 . Dy3 2_756 78.4(3) yes
O23 . Cu12 . Dy3 2_756 91.0(2) yes
N16 . Cu12 . Dy3 2_756 77.8(3) yes
O22 . Cu12 . Cu11 . 37.3(2) yes
N15 . Cu12 . Cu11 . 129.5(3) yes
O23 . Cu12 . Cu11 . 37.95(19) yes
N16 . Cu12 . Cu11 . 129.7(2) yes
Dy3 2_756 Cu12 . Cu11 . 92.51(4) yes
O22 . Cu12 . Cl9 . 93.5(2) yes
N15 . Cu12 . Cl9 . 98.5(3) yes
O23 . Cu12 . Cl9 . 92.4(2) yes
N16 . Cu12 . Cl9 . 99.5(3) yes
Dy3 2_756 Cu12 . Cl9 . 175.52(10) yes
Cu11 . Cu12 . Cl9 . 91.96(10) yes
Cu12 . Cu11 . O24 . 89.83(15) yes
Cu12 . Cu11 . N17 . 132.4(3) yes
O24 . Cu11 . N17 . 98.1(3) yes
Cu12 . Cu11 . O23 . 37.5(2) yes
O24 . Cu11 . O23 . 92.2(3) yes
N17 . Cu11 . O23 . 165.9(3) yes
Cu12 . Cu11 . O22 . 37.95(19) yes
O24 . Cu11 . O22 . 90.3(3) yes
N17 . Cu11 . O22 . 94.8(3) yes
O23 . Cu11 . O22 . 75.4(3) yes
Cu12 . Cu11 . N18 . 128.6(2) yes
O24 . Cu11 . N18 . 98.7(3) yes
N17 . Cu11 . N18 . 96.6(4) yes
O23 . Cu11 . N18 . 91.3(3) yes
O22 . Cu11 . N18 . 164.2(3) yes
Cu12 . Cu11 . Cu9 . 66.68(4) yes
O24 . Cu11 . Cu9 . 134.04(15) yes
N17 . Cu11 . Cu9 . 127.2(3) yes
O23 . Cu11 . Cu9 . 45.1(2) yes
O22 . Cu11 . Cu9 . 92.9(2) yes
N18 . Cu11 . Cu9 . 71.5(2) yes
Cu10 2_756 Cl7 . Cu9 . 76.12(11) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 28/01/11 at 14:30:06
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 1,X'S) H ( 1,X'S)
RIDE C ( 2,X'S) H ( 2,X'S)
RIDE C ( 3,X'S) H ( 3,X'S)
RIDE C ( 4,X'S) H ( 4,X'S)
RIDE C ( 6,X'S) H ( 6,X'S)
RIDE C ( 7,X'S) H ( 7,X'S)
RIDE C ( 8,X'S) H ( 8,X'S)
RIDE C ( 9,X'S) H ( 9,X'S)
RIDE C ( 11,X'S) H ( 11,X'S)
RIDE C ( 12,X'S) H ( 12,X'S)
RIDE C ( 13,X'S) H ( 13,X'S)
RIDE C ( 14,X'S) H ( 14,X'S)
RIDE C ( 16,X'S) H ( 16,X'S)
RIDE C ( 17,X'S) H ( 17,X'S)
RIDE C ( 18,X'S) H ( 18,X'S)
RIDE C ( 19,X'S) H ( 19,X'S)
RIDE C ( 21,X'S) H ( 21,X'S)
RIDE C ( 22,X'S) H ( 22,X'S)
RIDE C ( 23,X'S) H ( 23,X'S)
RIDE C ( 24,X'S) H ( 24,X'S)
RIDE C ( 26,X'S) H ( 26,X'S)
RIDE C ( 27,X'S) H ( 27,X'S)
RIDE C ( 28,X'S) H ( 28,X'S)
RIDE C ( 29,X'S) H ( 29,X'S)
RIDE C ( 31,X'S) H ( 31,X'S)
RIDE C ( 32,X'S) H ( 32,X'S)
RIDE C ( 33,X'S) H ( 33,X'S)
RIDE C ( 34,X'S) H ( 34,X'S)
RIDE C ( 36,X'S) H ( 36,X'S)
RIDE C ( 37,X'S) H ( 37,X'S)
RIDE C ( 38,X'S) H ( 38,X'S)
RIDE C ( 39,X'S) H ( 39,X'S)
RIDE C ( 41,X'S) H ( 41,X'S)
RIDE C ( 42,X'S) H ( 42,X'S)
RIDE C ( 43,X'S) H ( 43,X'S)
RIDE C ( 44,X'S) H ( 44,X'S)
RIDE C ( 46,X'S) H ( 46,X'S)
RIDE C ( 47,X'S) H ( 47,X'S)
RIDE C ( 48,X'S) H ( 48,X'S)
RIDE C ( 49,X'S) H ( 49,X'S)
RIDE C ( 51,X'S) H ( 51,X'S)
RIDE C ( 52,X'S) H ( 52,X'S)
RIDE C ( 53,X'S) H ( 53,X'S)
RIDE C ( 54,X'S) H ( 54,X'S)
RIDE C ( 56,X'S) H ( 56,X'S)
RIDE C ( 57,X'S) H ( 57,X'S)
RIDE C ( 58,X'S) H ( 58,X'S)
RIDE C ( 59,X'S) H ( 59,X'S)
RIDE C ( 61,X'S) H ( 61,X'S)
RIDE C ( 62,X'S) H ( 62,X'S)
RIDE C ( 63,X'S) H ( 63,X'S)
RIDE C ( 64,X'S) H ( 64,X'S)
RIDE C ( 66,X'S) H ( 66,X'S)
RIDE C ( 67,X'S) H ( 67,X'S)
RIDE C ( 68,X'S) H ( 68,X'S)
RIDE C ( 69,X'S) H ( 69,X'S)
RIDE C ( 71,X'S) H ( 71,X'S)
RIDE C ( 72,X'S) H ( 72,X'S)
RIDE C ( 73,X'S) H ( 73,X'S)
RIDE C ( 74,X'S) H ( 74,X'S)
RIDE C ( 76,X'S) H ( 76,X'S)
RIDE C ( 77,X'S) H ( 77,X'S)
RIDE C ( 78,X'S) H ( 78,X'S)
RIDE C ( 79,X'S) H ( 79,X'S)
RIDE C ( 81,X'S) H ( 81,X'S)
RIDE C ( 82,X'S) H ( 82,X'S)
RIDE C ( 83,X'S) H ( 83,X'S)
RIDE C ( 84,X'S) H ( 84,X'S)
RIDE C ( 86,X'S) H ( 86,X'S)
RIDE C ( 87,X'S) H ( 87,X'S)
RIDE C ( 88,X'S) H ( 88,X'S)
RIDE C ( 89,X'S) H ( 89,X'S)
RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S)
RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S)
RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S)
END
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.000 0.000 2287 282 ' '
2 -0.021 0.500 0.500 2279 281 ' '
_platon_squeeze_details          
;
;

# Attachment 'CuGd-revised.cif'

data_CuGd
_database_code_depnum_ccdc_archive 'CCDC 803519'
#TrackingRef 'CuGd-revised.cif'

_audit_creation_date             11-01-27
_audit_creation_method           CRYSTALS_ver_14.11

_oxford_structure_analysis_title 1
_chemical_name_systematic        ?
_chemical_melting_point          ?

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (Görbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

Görbitz, 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
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   16.4096(13)
_cell_length_b                   19.7554(15)
_cell_length_c                   45.583(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.4650(10)
_cell_angle_gamma                90
_cell_volume                     14710(2)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            6

# Given Formula = C60 H52 Cl6 Cu8 Gd2 N12 O16
# Dc = 1.51 Fooo = 6516.00 Mu = 32.46 M = 3349.09
# Found Formula = C60 H52 Cl6 Cu8 Gd2 N12 O16
# Dc = 1.51 FOOO = 6516.00 Mu = 32.46 M = 3349.10

_chemical_formula_sum            'C60 H70.6 Cl6 Cu8 Gd2 N12 O25.3'
_chemical_formula_moiety         'C60 H52 Cl6 Cu8 Gd2 N12 O16,(H2 O)9.3'
_chemical_compound_source        ?
_chemical_formula_weight         2400.25

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_min          0.120
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.160

_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             7074
_exptl_absorpt_coefficient_mu    3.311

# Sheldrick geometric approximatio 0.61 0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.68
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            131560
_reflns_number_total             29845
_diffrn_reflns_av_R_equivalents  0.138
# Number of reflections without Friedels Law is 30053
# Number of reflections with Friedels Law is 29845
# Theoretical number of reflections is about 37805

_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         28.642
_diffrn_measured_fraction_theta_max 0.789

_diffrn_reflns_theta_full        25.492
_diffrn_measured_fraction_theta_full 0.970

_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       61
_reflns_limit_h_min              -21
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              61

_oxford_diffrn_Wilson_B_factor   2.91
_oxford_diffrn_Wilson_scale      1.12

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.42
_refine_diff_density_max         1.79

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         29809
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1405
_oxford_refine_ls_R_factor_ref   0.0852
_refine_ls_wR_factor_ref         0.1441
_refine_ls_goodness_of_fit_ref   1.1727
_refine_ls_shift/su_max          0.0037708
_refine_ls_shift/su_mean         0.0004394

# The values computed from all data
_oxford_reflns_number_all        29809
_refine_ls_R_factor_all          0.0852
_refine_ls_wR_factor_all         0.1441

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                15990
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_gt          0.0854

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.143E+04 0.217E+04 0.111E+04 363. 84.2
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.55123(8) -0.06896(7) 0.22468(2) 0.0502 1.0000 Uani . . . . . .
Cu2 Cu 0.48310(8) -0.04999(7) 0.28386(2) 0.0508 1.0000 Uani . . . . . .
Cu3 Cu 0.51219(8) 0.17218(7) 0.20502(3) 0.0525 1.0000 Uani . . . . . .
Cu4 Cu 0.44749(8) 0.18912(8) 0.26508(3) 0.0553 1.0000 Uani . . . . . .
Cu5 Cu 0.49312(8) 0.02051(7) 0.14709(2) 0.0521 1.0000 Uani . . . . . .
Cu6 Cu 0.67015(8) 0.05024(7) 0.17796(3) 0.0524 1.0000 Uani . . . . . .
Cu7 Cu 0.31202(8) 0.07408(8) 0.30773(3) 0.0539 1.0000 Uani . . . . . .
Cu8 Cu 0.48650(8) 0.09571(7) 0.34115(2) 0.0524 1.0000 Uani . . . . . .
Cu9 Cu 0.86058(8) -0.00839(8) 0.53046(2) 0.0546 1.0000 Uani . . . . . .
Cu10 Cu 1.01117(9) 0.12403(7) 0.46726(2) 0.0542 1.0000 Uani . . . . . .
Cu11 Cu 0.78175(9) 0.12489(8) 0.47056(3) 0.0584 1.0000 Uani . . . . . .
Cu12 Cu 0.87827(9) 0.19356(8) 0.52699(3) 0.0589 1.0000 Uani . . . . . .
Gd1 Gd 0.39278(3) 0.04321(3) 0.226245(9) 0.0408 1.0000 Uani . . . . . .
Gd2 Gd 0.60345(3) 0.07802(3) 0.263074(9) 0.0416 1.0000 Uani . . . . . .
Gd3 Gd 0.94221(3) -0.04215(3) 0.467493(9) 0.0459 1.0000 Uani . . . . . .
Cl1 Cl 0.52417(18) -0.15793(15) 0.26068(6) 0.0581 1.0000 Uani . . . . . .
Cl2 Cl 0.49270(17) 0.27908(15) 0.23089(6) 0.0592 1.0000 Uani . . . . . .
Cl3 Cl 0.75083(17) 0.10281(17) 0.29112(6) 0.0647 1.0000 Uani . . . . . .
Cl4 Cl 0.2441(2) 0.0186(2) 0.20105(8) 0.0838 1.0000 Uani . . . . . .
Cl5 Cl 0.5416(2) 0.00315(17) 0.09590(6) 0.0692 1.0000 Uani . . . . . .
Cl6 Cl 0.4284(2) 0.1103(2) 0.39212(6) 0.0797 1.0000 Uani . . . . . .
Cl7 Cl 0.8628(2) -0.1197(2) 0.55785(8) 0.0899 1.0000 Uani . . . . . .
Cl8 Cl 0.85831(19) -0.10316(17) 0.42222(6) 0.0689 1.0000 Uani . . . . . .
Cl9 Cl 0.7711(3) 0.2932(3) 0.52734(8) 0.1087 1.0000 Uani . . . . . .
C1 C 0.6099(7) -0.1955(6) 0.1973(2) 0.0571 1.0000 Uani . . . . . .
C2 C 0.6345(8) -0.2347(7) 0.1745(3) 0.0686 1.0000 Uani . . . . . .
C3 C 0.6419(8) -0.2012(6) 0.1482(3) 0.0658 1.0000 Uani . . . . . .
C4 C 0.6272(7) -0.1307(7) 0.1458(2) 0.0656 1.0000 Uani . . . . . .
C5 C 0.6051(6) -0.0942(6) 0.1697(2) 0.0526 1.0000 Uani . . . . . .
C6 C 0.5413(7) 0.2755(7) 0.1597(3) 0.0645 1.0000 Uani . . . . . .
C7 C 0.5623(8) 0.2985(6) 0.1328(3) 0.0660 1.0000 Uani . . . . . .
C8 C 0.5843(8) 0.2509(8) 0.1136(3) 0.0769 1.0000 Uani . . . . . .
C9 C 0.5868(8) 0.1792(7) 0.1215(2) 0.0654 1.0000 Uani . . . . . .
C10 C 0.5666(6) 0.1607(6) 0.1488(2) 0.0543 1.0000 Uani . . . . . .
C11 C 0.3994(8) 0.3178(7) 0.2933(3) 0.0664 1.0000 Uani . . . . . .
C12 C 0.3740(8) 0.3582(8) 0.3157(3) 0.0743 1.0000 Uani . . . . . .
C13 C 0.3543(9) 0.3228(8) 0.3410(3) 0.0838 1.0000 Uani . . . . . .
C14 C 0.3607(8) 0.2533(8) 0.3427(2) 0.0679 1.0000 Uani . . . . . .
C15 C 0.3850(6) 0.2155(6) 0.3190(2) 0.0555 1.0000 Uani . . . . . .
C16 C 0.4519(8) -0.1566(6) 0.3271(2) 0.0607 1.0000 Uani . . . . . .
C17 C 0.4161(9) -0.1829(7) 0.3508(3) 0.0779 1.0000 Uani . . . . . .
C18 C 0.3737(10) -0.1386(8) 0.3667(3) 0.0875 1.0000 Uani . . . . . .
C19 C 0.3687(9) -0.0696(7) 0.3597(3) 0.0745 1.0000 Uani . . . . . .
C20 C 0.4072(7) -0.0451(7) 0.3358(2) 0.0614 1.0000 Uani . . . . . .
C21 C 0.3920(7) -0.1015(7) 0.1236(2) 0.0638 1.0000 Uani . . . . . .
C22 C 0.3528(8) -0.1612(7) 0.1267(3) 0.0741 1.0000 Uani . . . . . .
C23 C 0.3449(8) -0.1887(7) 0.1546(3) 0.0710 1.0000 Uani . . . . . .
C24 C 0.3727(7) -0.1500(6) 0.1790(2) 0.0592 1.0000 Uani . . . . . .
C25 C 0.4123(6) -0.0869(6) 0.17557(19) 0.0477 1.0000 Uani . . . . . .
C26 C 0.3592(8) 0.0876(7) 0.1089(2) 0.0705 1.0000 Uani . . . . . .
C27 C 0.2888(8) 0.1216(7) 0.1026(3) 0.0730 1.0000 Uani . . . . . .
C28 C 0.2566(8) 0.1585(7) 0.1257(3) 0.0747 1.0000 Uani . . . . . .
C29 C 0.2967(7) 0.1560(7) 0.1536(3) 0.0676 1.0000 Uani . . . . . .
C30 C 0.3698(7) 0.1183(6) 0.1587(2) 0.0547 1.0000 Uani . . . . . .
C31 C 0.8257(7) -0.0246(7) 0.1935(3) 0.0681 1.0000 Uani . . . . . .
C32 C 0.8804(7) -0.0625(7) 0.2105(3) 0.0681 1.0000 Uani . . . . . .
C33 C 0.8658(8) -0.0848(8) 0.2380(3) 0.0749 1.0000 Uani . . . . . .
C34 C 0.7900(7) -0.0670(7) 0.2472(3) 0.0673 1.0000 Uani . . . . . .
C35 C 0.7334(6) -0.0270(6) 0.2289(2) 0.0519 1.0000 Uani . . . . . .
C36 C 0.7862(8) 0.1695(7) 0.1742(3) 0.0702 1.0000 Uani . . . . . .
C37 C 0.8213(9) 0.2316(8) 0.1832(3) 0.0842 1.0000 Uani . . . . . .
C38 C 0.7932(8) 0.2652(7) 0.2067(3) 0.0751 1.0000 Uani . . . . . .
C39 C 0.7316(7) 0.2374(6) 0.2214(3) 0.0596 1.0000 Uani . . . . . .
C40 C 0.6980(6) 0.1727(6) 0.2117(2) 0.0524 1.0000 Uani . . . . . .
C41 C 0.5729(7) 0.2218(7) 0.3667(2) 0.0641 1.0000 Uani . . . . . .
C42 C 0.6164(8) 0.2800(6) 0.3676(2) 0.0643 1.0000 Uani . . . . . .
C43 C 0.6464(8) 0.3009(6) 0.3409(2) 0.0643 1.0000 Uani . . . . . .
C44 C 0.6291(7) 0.2613(6) 0.3157(2) 0.0585 1.0000 Uani . . . . . .
C45 C 0.5805(6) 0.2013(6) 0.3168(2) 0.0487 1.0000 Uani . . . . . .
C46 C 0.6054(7) 0.0155(7) 0.3819(2) 0.0635 1.0000 Uani . . . . . .
C47 C 0.6688(8) -0.0265(7) 0.3888(2) 0.0724 1.0000 Uani . . . . . .
C48 C 0.7072(9) -0.0585(8) 0.3671(2) 0.0803 1.0000 Uani . . . . . .
C49 C 0.6783(7) -0.0460(7) 0.3373(2) 0.0660 1.0000 Uani . . . . . .
C50 C 0.6101(7) -0.0012(6) 0.3315(2) 0.0504 1.0000 Uani . . . . . .
C51 C 0.1650(7) 0.1576(7) 0.2902(3) 0.0649 1.0000 Uani . . . . . .
C52 C 0.1114(7) 0.1973(7) 0.2721(3) 0.0642 1.0000 Uani . . . . . .
C53 C 0.1342(8) 0.2150(7) 0.2447(3) 0.0701 1.0000 Uani . . . . . .
C54 C 0.2103(8) 0.1943(8) 0.2370(3) 0.0764 1.0000 Uani . . . . . .
C55 C 0.2629(7) 0.1541(6) 0.2571(2) 0.0574 1.0000 Uani . . . . . .
C56 C 0.1855(7) -0.0332(7) 0.3024(2) 0.0686 1.0000 Uani . . . . . .
C57 C 0.1536(8) -0.0984(8) 0.2951(3) 0.0790 1.0000 Uani . . . . . .
C58 C 0.1958(8) -0.1418(7) 0.2776(2) 0.0672 1.0000 Uani . . . . . .
C59 C 0.2660(7) -0.1169(7) 0.2670(2) 0.0612 1.0000 Uani . . . . . .
C60 C 0.2944(6) -0.0504(6) 0.2748(2) 0.0547 1.0000 Uani . . . . . .
C61 C 0.7074(7) -0.0004(7) 0.5593(2) 0.0646 1.0000 Uani . . . . . .
C62 C 0.6376(8) 0.0292(8) 0.5665(2) 0.0692 1.0000 Uani . . . . . .
C63 C 0.6186(8) 0.0963(9) 0.5562(2) 0.0766 1.0000 Uani . . . . . .
C64 C 0.6706(7) 0.1306(8) 0.5385(3) 0.0717 1.0000 Uani . . . . . .
C65 C 0.7408(8) 0.0948(7) 0.5315(2) 0.0624 1.0000 Uani . . . . . .
C66 C 1.0059(9) 0.2581(7) 0.4351(3) 0.0706 1.0000 Uani . . . . . .
C67 C 0.9761(10) 0.3212(8) 0.4278(3) 0.0888 1.0000 Uani . . . . . .
C68 C 0.9069(10) 0.3460(8) 0.4403(3) 0.0917 1.0000 Uani . . . . . .
C69 C 0.8715(8) 0.3025(7) 0.4593(3) 0.0734 1.0000 Uani . . . . . .
C70 C 0.9025(8) 0.2365(6) 0.4654(2) 0.0600 1.0000 Uani . . . . . .
C71 C 0.8538(8) 0.2017(7) 0.5909(2) 0.0694 1.0000 Uani . . . . . .
C72 C 0.8459(9) 0.1745(8) 0.6185(2) 0.0761 1.0000 Uani . . . . . .
C73 C 0.8691(9) 0.1076(8) 0.6240(3) 0.0801 1.0000 Uani . . . . . .
C74 C 0.9031(7) 0.0705(7) 0.6029(2) 0.0645 1.0000 Uani . . . . . .
C75 C 0.9100(7) 0.1003(6) 0.5754(2) 0.0555 1.0000 Uani . . . . . .
C76 C 0.9871(10) 0.3168(7) 0.5410(2) 0.0725 1.0000 Uani . . . . . .
C77 C 1.0589(9) 0.3520(8) 0.5424(3) 0.0753 1.0000 Uani . . . . . .
C78 C 1.1254(10) 0.3208(8) 0.5341(3) 0.0854 1.0000 Uani . . . . . .
C79 C 1.1215(8) 0.2547(7) 0.5241(3) 0.0741 1.0000 Uani . . . . . .
C80 C 1.0465(7) 0.2182(6) 0.5220(2) 0.0548 1.0000 Uani . . . . . .
C81 C 0.7490(7) 0.1501(6) 0.4056(2) 0.0603 1.0000 Uani . . . . . .
C82 C 0.7605(7) 0.1408(6) 0.3762(2) 0.0591 1.0000 Uani . . . . . .
C83 C 0.8269(7) 0.1041(6) 0.3697(2) 0.0586 1.0000 Uani . . . . . .
C84 C 0.8816(7) 0.0768(6) 0.3925(2) 0.0554 1.0000 Uani . . . . . .
C85 C 0.8662(7) 0.0887(6) 0.4221(2) 0.0556 1.0000 Uani . . . . . .
C86 C 0.6240(8) 0.0503(9) 0.4617(3) 0.0813 1.0000 Uani . . . . . .
C87 C 0.5734(9) -0.0039(11) 0.4632(3) 0.1030 1.0000 Uani . . . . . .
C88 C 0.6029(9) -0.0687(10) 0.4724(4) 0.1045 1.0000 Uani . . . . . .
C89 C 0.6875(9) -0.0742(8) 0.4784(3) 0.0862 1.0000 Uani . . . . . .
C90 C 0.7358(7) -0.0171(7) 0.4769(2) 0.0593 1.0000 Uani . . . . . .
O1 O 0.5088(4) -0.0042(4) 0.24967(12) 0.0444 1.0000 Uani . . . . . .
O2 O 0.4871(4) 0.1266(4) 0.23926(12) 0.0438 1.0000 Uani . . . . . .
O3 O 0.4380(4) -0.0473(4) 0.19818(13) 0.0515 1.0000 Uani . . . . . .
O4 O 0.4110(4) 0.1131(4) 0.18536(14) 0.0531 1.0000 Uani . . . . . .
O5 O 0.3368(4) 0.1356(4) 0.25166(15) 0.0576 1.0000 Uani . . . . . .
O6 O 0.3617(4) -0.0254(4) 0.26505(13) 0.0495 1.0000 Uani . . . . . .
O7 O 0.6600(4) -0.0117(4) 0.23643(14) 0.0503 1.0000 Uani . . . . . .
O8 O 0.6367(4) 0.1436(4) 0.22358(14) 0.0503 1.0000 Uani . . . . . .
O9 O 0.5581(4) 0.1649(4) 0.29295(14) 0.0518 1.0000 Uani . . . . . .
O10 O 0.5788(4) 0.0108(4) 0.30400(13) 0.0528 1.0000 Uani . . . . . .
O11 O 0.5908(4) -0.0266(4) 0.16894(14) 0.0519 1.0000 Uani . . . . . .
O12 O 0.5705(4) 0.0966(4) 0.15920(14) 0.0516 1.0000 Uani . . . . . .
O13 O 0.3938(4) 0.1470(4) 0.31919(14) 0.0510 1.0000 Uani . . . . . .
O14 O 0.4068(4) 0.0218(4) 0.32752(14) 0.0522 1.0000 Uani . . . . . .
O15 O 0.7166(5) 0.0320(5) 0.13163(17) 0.0779 1.0000 Uani . . . . . .
O16 O 0.2571(5) 0.0851(5) 0.35244(17) 0.0830 1.0000 Uani . . . . . .
O17 O 0.9583(4) -0.0363(4) 0.51741(13) 0.0499 1.0000 Uani . . . . . .
O18 O 1.0375(5) 0.1535(4) 0.51235(14) 0.0594 1.0000 Uani . . . . . .
O19 O 0.9369(5) 0.0642(4) 0.55366(13) 0.0580 1.0000 Uani . . . . . .
O20 O 0.9160(5) 0.0645(4) 0.44425(13) 0.0575 1.0000 Uani . . . . . .
O21 O 0.8168(5) -0.0202(4) 0.48537(14) 0.0607 1.0000 Uani . . . . . .
O22 O 0.8707(5) 0.1909(4) 0.48285(14) 0.0606 1.0000 Uani . . . . . .
O23 O 0.7931(4) 0.1237(4) 0.51480(15) 0.0588 1.0000 Uani . . . . . .
O24 O 0.6806(5) 0.2211(4) 0.46814(14) 0.0585 1.0000 Uani . . . . . .
N1 N 0.5947(5) -0.1281(5) 0.19515(18) 0.0518 1.0000 Uani . . . . . .
N2 N 0.5431(5) 0.2100(5) 0.16843(18) 0.0538 1.0000 Uani . . . . . .
N3 N 0.4062(5) 0.2481(6) 0.2940(2) 0.0611 1.0000 Uani . . . . . .
N4 N 0.4486(6) -0.0903(5) 0.31939(18) 0.0588 1.0000 Uani . . . . . .
N5 N 0.4235(5) -0.0635(5) 0.14858(16) 0.0520 1.0000 Uani . . . . . .
N6 N 0.3993(6) 0.0836(5) 0.13645(18) 0.0571 1.0000 Uani . . . . . .
N7 N 0.7510(5) -0.0073(5) 0.20227(19) 0.0554 1.0000 Uani . . . . . .
N8 N 0.7256(6) 0.1384(5) 0.18821(18) 0.0588 1.0000 Uani . . . . . .
N9 N 0.5555(5) 0.1808(5) 0.34223(16) 0.0505 1.0000 Uani . . . . . .
N10 N 0.5770(6) 0.0300(5) 0.35286(17) 0.0574 1.0000 Uani . . . . . .
N11 N 0.2383(5) 0.1374(5) 0.28342(18) 0.0581 1.0000 Uani . . . . . .
N12 N 0.2558(5) -0.0120(5) 0.29334(18) 0.0575 1.0000 Uani . . . . . .
N13 N 0.7590(6) 0.0302(6) 0.54192(17) 0.0606 1.0000 Uani . . . . . .
N14 N 0.9703(6) 0.2149(5) 0.45362(19) 0.0631 1.0000 Uani . . . . . .
N15 N 0.8837(6) 0.1652(5) 0.56929(19) 0.0592 1.0000 Uani . . . . . .
N16 N 0.9793(6) 0.2497(6) 0.53076(16) 0.0626 1.0000 Uani . . . . . .
N17 N 0.8006(5) 0.1242(5) 0.42799(17) 0.0589 1.0000 Uani . . . . . .
N18 N 0.7063(5) 0.0465(6) 0.46829(17) 0.0634 1.0000 Uani . . . . . .
H1 H 0.6030 -0.2170 0.2151 0.0769 1.0000 Uiso R . . . . .
H2 H 0.6450 -0.2818 0.1772 0.0910 1.0000 Uiso R . . . . .
H3 H 0.6544 -0.2275 0.1321 0.0950 1.0000 Uiso R . . . . .
H4 H 0.6367 -0.1079 0.1284 0.0821 1.0000 Uiso R . . . . .
H6 H 0.5239 0.3088 0.1723 0.0849 1.0000 Uiso R . . . . .
H7 H 0.5623 0.3454 0.1277 0.0880 1.0000 Uiso R . . . . .
H8 H 0.5982 0.2634 0.0951 0.1010 1.0000 Uiso R . . . . .
H9 H 0.6028 0.1449 0.1090 0.0930 1.0000 Uiso R . . . . .
H11 H 0.4146 0.3403 0.2766 0.0850 1.0000 Uiso R . . . . .
H13 H 0.3358 0.3483 0.3562 0.0971 1.0000 Uiso R . . . . .
H12 H 0.3675 0.4060 0.3135 0.1060 1.0000 Uiso R . . . . .
H14 H 0.3474 0.2301 0.3595 0.0949 1.0000 Uiso R . . . . .
H16 H 0.4798 -0.1877 0.3163 0.0920 1.0000 Uiso R . . . . .
H17 H 0.4205 -0.2294 0.3565 0.1079 1.0000 Uiso R . . . . .
H18 H 0.3424 -0.1542 0.3811 0.1130 1.0000 Uiso R . . . . .
H19 H 0.3419 -0.0374 0.3704 0.0929 1.0000 Uiso R . . . . .
H21 H 0.4000 -0.0851 0.1049 0.0768 1.0000 Uiso R . . . . .
H22 H 0.3359 -0.1872 0.1098 0.0860 1.0000 Uiso R . . . . .
H23 H 0.3222 -0.2324 0.1567 0.0820 1.0000 Uiso R . . . . .
H24 H 0.3615 -0.1649 0.1976 0.0699 1.0000 Uiso R . . . . .
H26 H 0.3819 0.0639 0.0940 0.0860 1.0000 Uiso R . . . . .
H27 H 0.2642 0.1249 0.0832 0.0941 1.0000 Uiso R . . . . .
H28 H 0.2081 0.1832 0.1215 0.0920 1.0000 Uiso R . . . . .
H29 H 0.2750 0.1799 0.1686 0.0829 1.0000 Uiso R . . . . .
H31 H 0.8390 -0.0105 0.1751 0.1049 1.0000 Uiso R . . . . .
H32 H 0.9310 -0.0726 0.2047 0.1219 1.0000 Uiso R . . . . .
H33 H 0.9024 -0.1109 0.2505 0.1219 1.0000 Uiso R . . . . .
H34 H 0.7761 -0.0810 0.2656 0.1019 1.0000 Uiso R . . . . .
H36 H 0.8054 0.1452 0.1587 0.1180 1.0000 Uiso R . . . . .
H37 H 0.8644 0.2496 0.1741 0.1460 1.0000 Uiso R . . . . .
H38 H 0.8148 0.3083 0.2127 0.1060 1.0000 Uiso R . . . . .
H39 H 0.7109 0.2611 0.2367 0.0829 1.0000 Uiso R . . . . .
H41 H 0.5528 0.2088 0.3843 0.0790 1.0000 Uiso R . . . . .
H42 H 0.6266 0.3076 0.3845 0.0949 1.0000 Uiso R . . . . .
H43 H 0.6777 0.3408 0.3403 0.0859 1.0000 Uiso R . . . . .
H44 H 0.6483 0.2743 0.2980 0.0790 1.0000 Uiso R . . . . .
H46 H 0.5818 0.0388 0.3967 0.0949 1.0000 Uiso R . . . . .
H47 H 0.6861 -0.0353 0.4086 0.1080 1.0000 Uiso R . . . . .
H48 H 0.7489 -0.0903 0.3720 0.1069 1.0000 Uiso R . . . . .
H49 H 0.7009 -0.0701 0.3226 0.0900 1.0000 Uiso R . . . . .
H51 H 0.1479 0.1472 0.3085 0.0920 1.0000 Uiso R . . . . .
H52 H 0.0597 0.2093 0.2764 0.0969 1.0000 Uiso R . . . . .
H53 H 0.1008 0.2416 0.2312 0.1040 1.0000 Uiso R . . . . .
H54 H 0.2272 0.2053 0.2187 0.0820 1.0000 Uiso R . . . . .
H56 H 0.1584 -0.0053 0.3147 0.0950 1.0000 Uiso R . . . . .
H57 H 0.1054 -0.1136 0.3015 0.0940 1.0000 Uiso R . . . . .
H58 H 0.1772 -0.1865 0.2728 0.0910 1.0000 Uiso R . . . . .
H59 H 0.2931 -0.1443 0.2544 0.0799 1.0000 Uiso R . . . . .
H61 H 0.7214 -0.0447 0.5664 0.0749 1.0000 Uiso R . . . . .
H62 H 0.6026 0.0042 0.5771 0.0900 1.0000 Uiso R . . . . .
H63 H 0.5722 0.1175 0.5617 0.0829 1.0000 Uiso R . . . . .
H64 H 0.6586 0.1759 0.5322 0.0780 1.0000 Uiso R . . . . .
H66 H 1.0514 0.2438 0.4264 0.0949 1.0000 Uiso R . . . . .
H67 H 0.9996 0.3513 0.4152 0.1010 1.0000 Uiso R . . . . .
H68 H 0.8833 0.3893 0.4358 0.1110 1.0000 Uiso R . . . . .
H69 H 0.8256 0.3165 0.4680 0.0899 1.0000 Uiso R . . . . .
H71 H 0.8340 0.2464 0.5870 0.0900 1.0000 Uiso R . . . . .
H72 H 0.8265 0.2013 0.6332 0.0899 1.0000 Uiso R . . . . .
H73 H 0.8680 0.0883 0.6428 0.1000 1.0000 Uiso R . . . . .
H74 H 0.9235 0.0258 0.6065 0.0829 1.0000 Uiso R . . . . .
H76 H 0.9402 0.3364 0.5469 0.0929 1.0000 Uiso R . . . . .
H77 H 1.0604 0.3974 0.5494 0.1020 1.0000 Uiso R . . . . .
H78 H 1.1734 0.3462 0.5350 0.0961 1.0000 Uiso R . . . . .
H79 H 1.1680 0.2345 0.5180 0.0830 1.0000 Uiso R . . . . .
H81 H 0.7032 0.1744 0.4102 0.0830 1.0000 Uiso R . . . . .
H82 H 0.7239 0.1597 0.3611 0.0889 1.0000 Uiso R . . . . .
H83 H 0.8366 0.0977 0.3501 0.0938 1.0000 Uiso R . . . . .
H84 H 0.9300 0.0556 0.3885 0.0840 1.0000 Uiso R . . . . .
H86 H 0.6013 0.0930 0.4558 0.0880 1.0000 Uiso R . . . . .
H87 H 0.5171 0.0019 0.4597 0.1070 1.0000 Uiso R . . . . .
H88 H 0.5701 -0.1076 0.4738 0.1110 1.0000 Uiso R . . . . .
H89 H 0.7106 -0.1167 0.4842 0.0949 1.0000 Uiso R . . . . .
H151 H 0.6826 0.0064 0.1225 0.1320 1.0000 Uiso R . . . . .
H152 H 0.7593 0.0180 0.1258 0.1319 1.0000 Uiso R . . . . .
H161 H 0.2945 0.1003 0.3643 0.1300 1.0000 Uiso R . . . . .
H162 H 0.2150 0.0914 0.3605 0.1299 1.0000 Uiso R . . . . .
H241 H 0.6321 0.2313 0.4649 0.1260 1.0000 Uiso R . . . . .
H242 H 0.7006 0.2512 0.4796 0.1260 1.0000 Uiso R . . . . .


_refine_ls_extinction_method     None
_oxford_refine_ls_scale          1.0766(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.385(16) yes
C1 . N1 . 1.358(14) yes
C1 . H1 . 0.934 no
C2 . C3 . 1.385(16) yes
C2 . H2 . 0.953 no
C3 . C4 . 1.417(17) yes
C3 . H3 . 0.938 no
C4 . C5 . 1.383(15) yes
C4 . H4 . 0.937 no
C5 . N1 . 1.366(13) yes
C5 . O11 . 1.355(14) yes
C6 . C7 . 1.384(16) yes
C6 . N2 . 1.352(15) yes
C6 . H6 . 0.936 no
C7 . C8 . 1.356(18) yes
C7 . H7 . 0.953 no
C8 . C9 . 1.460(18) yes
C8 . H8 . 0.930 no
C9 . C10 . 1.367(14) yes
C9 . H9 . 0.939 no
C10 . N2 . 1.402(14) yes
C10 . O12 . 1.352(13) yes
C11 . C12 . 1.393(17) yes
C11 . N3 . 1.382(15) yes
C11 . H11 . 0.934 no
C12 . C13 . 1.409(18) yes
C12 . H12 . 0.955 no
C13 . C14 . 1.379(19) yes
C13 . H13 . 0.933 no
C14 . C15 . 1.403(16) yes
C14 . H14 . 0.935 no
C15 . N3 . 1.379(14) yes
C15 . O13 . 1.362(14) yes
C16 . C17 . 1.376(17) yes
C16 . N4 . 1.357(15) yes
C16 . H16 . 0.935 no
C17 . C18 . 1.370(19) yes
C17 . H17 . 0.956 no
C18 . C19 . 1.40(2) yes
C18 . H18 . 0.924 no
C19 . C20 . 1.395(16) yes
C19 . H19 . 0.937 no
C20 . N4 . 1.383(15) yes
C20 . O14 . 1.374(15) yes
C21 . C22 . 1.356(17) yes
C21 . N5 . 1.419(13) yes
C21 . H21 . 0.933 no
C22 . C23 . 1.399(17) yes
C22 . H22 . 0.944 no
C23 . C24 . 1.390(15) yes
C23 . H23 . 0.950 no
C24 . C25 . 1.421(15) yes
C24 . H24 . 0.936 no
C25 . N5 . 1.343(12) yes
C25 . O3 . 1.330(11) yes
C26 . C27 . 1.343(17) yes
C26 . N6 . 1.364(12) yes
C26 . H26 . 0.931 no
C27 . C28 . 1.422(18) yes
C27 . H27 . 0.940 no
C28 . C29 . 1.376(14) yes
C28 . H28 . 0.937 no
C29 . C30 . 1.414(16) yes
C29 . H29 . 0.931 no
C30 . N6 . 1.353(14) yes
C30 . O4 . 1.336(11) yes
C31 . C32 . 1.354(16) yes
C31 . N7 . 1.369(14) yes
C31 . H31 . 0.930 no
C32 . C33 . 1.370(17) yes
C32 . H32 . 0.918 no
C33 . C34 . 1.397(17) yes
C33 . H33 . 0.942 no
C34 . C35 . 1.426(15) yes
C34 . H34 . 0.930 no
C35 . N7 . 1.332(13) yes
C35 . O7 . 1.320(12) yes
C36 . C37 . 1.401(18) yes
C36 . N8 . 1.376(14) yes
C36 . H36 . 0.933 no
C37 . C38 . 1.377(19) yes
C37 . H37 . 0.925 no
C38 . C39 . 1.377(17) yes
C38 . H38 . 0.954 no
C39 . C40 . 1.444(15) yes
C39 . H39 . 0.932 no
C40 . N8 . 1.381(13) yes
C40 . O8 . 1.317(12) yes
C41 . C42 . 1.352(16) yes
C41 . N9 . 1.386(13) yes
C41 . H41 . 0.931 no
C42 . C43 . 1.419(16) yes
C42 . H42 . 0.946 no
C43 . C44 . 1.396(15) yes
C43 . H43 . 0.943 no
C44 . C45 . 1.433(15) yes
C44 . H44 . 0.928 no
C45 . N9 . 1.331(12) yes
C45 . O9 . 1.325(11) yes
C46 . C47 . 1.345(17) yes
C46 . N10 . 1.390(11) yes
C46 . H46 . 0.930 no
C47 . C48 . 1.376(17) yes
C47 . H47 . 0.938 no
C48 . C49 . 1.414(14) yes
C48 . H48 . 0.941 no
C49 . C50 . 1.433(16) yes
C49 . H49 . 0.927 no
C50 . N10 . 1.315(13) yes
C50 . O10 . 1.328(10) yes
C51 . C52 . 1.390(16) yes
C51 . N11 . 1.332(14) yes
C51 . H51 . 0.925 no
C52 . C53 . 1.381(17) yes
C52 . H52 . 0.920 no
C53 . C54 . 1.390(17) yes
C53 . H53 . 0.943 no
C54 . C55 . 1.436(15) yes
C54 . H54 . 0.929 no
C55 . N11 . 1.344(14) yes
C55 . O5 . 1.313(13) yes
C56 . C57 . 1.417(18) yes
C56 . N12 . 1.329(14) yes
C56 . H56 . 0.930 no
C57 . C58 . 1.401(18) yes
C57 . H57 . 0.919 no
C58 . C59 . 1.382(16) yes
C58 . H58 . 0.952 no
C59 . C60 . 1.428(16) yes
C59 . H59 . 0.931 no
C60 . N12 . 1.340(14) yes
C60 . O6 . 1.323(12) yes
C61 . C62 . 1.353(16) yes
C61 . N13 . 1.355(14) yes
C61 . H61 . 0.954 no
C62 . C63 . 1.430(19) yes
C62 . H62 . 0.927 no
C63 . C64 . 1.403(18) yes
C63 . H63 . 0.925 no
C64 . C65 . 1.415(17) yes
C64 . H64 . 0.955 no
C65 . N13 . 1.385(15) yes
C65 . O23 . 1.327(14) yes
C66 . C67 . 1.368(18) yes
C66 . N14 . 1.371(14) yes
C66 . H66 . 0.923 no
C67 . C68 . 1.41(2) yes
C67 . H67 . 0.935 no
C68 . C69 . 1.387(18) yes
C68 . H68 . 0.954 no
C69 . C70 . 1.418(17) yes
C69 . H69 . 0.926 no
C70 . N14 . 1.349(15) yes
C70 . O22 . 1.341(13) yes
C71 . C72 . 1.388(15) yes
C71 . N15 . 1.350(14) yes
C71 . H71 . 0.951 no
C72 . C73 . 1.390(19) yes
C72 . H72 . 0.931 no
C73 . C74 . 1.370(17) yes
C73 . H73 . 0.940 no
C74 . C75 . 1.401(14) yes
C74 . H74 . 0.953 no
C75 . N15 . 1.372(14) yes
C75 . O19 . 1.330(12) yes
C76 . C77 . 1.365(19) yes
C76 . N16 . 1.407(16) yes
C76 . H76 . 0.925 no
C77 . C78 . 1.337(19) yes
C77 . H77 . 0.952 no
C78 . C79 . 1.384(19) yes
C78 . H78 . 0.932 no
C79 . C80 . 1.422(17) yes
C79 . H79 . 0.927 no
C80 . N16 . 1.359(14) yes
C80 . O18 . 1.355(13) yes
C81 . C82 . 1.383(14) yes
C81 . N17 . 1.362(12) yes
C81 . H81 . 0.931 no
C82 . C83 . 1.365(16) yes
C82 . H82 . 0.947 no
C83 . C84 . 1.413(14) yes
C83 . H83 . 0.932 no
C84 . C85 . 1.416(14) yes
C84 . H84 . 0.931 no
C85 . N17 . 1.334(14) yes
C85 . O20 . 1.327(11) yes
C86 . C87 . 1.36(2) yes
C86 . N18 . 1.358(15) yes
C86 . H86 . 0.951 no
C87 . C88 . 1.42(2) yes
C87 . H87 . 0.929 no
C88 . C89 . 1.394(19) yes
C88 . H88 . 0.944 no
C89 . C90 . 1.384(18) yes
C89 . H89 . 0.950 no
C90 . N18 . 1.389(16) yes
C90 . O21 . 1.350(13) yes
N13 . Cu9 . 1.949(10) yes
N14 . Cu10 . 1.995(10) yes
N15 . Cu12 . 2.002(9) yes
N16 . Cu12 . 1.988(11) yes
N17 . Cu11 . 1.994(8) yes
N18 . Cu11 . 1.978(11) yes
O17 . Gd3 2_756 2.308(7) yes
O17 . Cu10 2_756 1.917(7) yes
O17 . Gd3 . 2.268(6) yes
O17 . Cu9 . 1.847(7) yes
O18 . Gd3 2_756 2.395(8) yes
O18 . Cu10 . 2.141(6) yes
O18 . Cu12 . 2.869(8) yes
O19 . Gd3 2_756 2.328(7) yes
O19 . Cu9 . 2.120(8) yes
O20 . Gd3 . 2.379(7) yes
O20 . Cu10 . 2.147(7) yes
O20 . Cu11 . 2.867(8) yes
O21 . Gd3 . 2.325(8) yes
O21 . Cu9 . 2.124(7) yes
O22 . Cu10 . 2.806(8) yes
O22 . Cu12 . 2.005(6) yes
O22 . Cu11 . 1.998(8) yes
O23 . Cu12 . 2.005(8) yes
O23 . Cu11 . 2.007(7) yes
O24 . Cu11 . 2.520(8) yes
O24 . H242 . 0.837 no
O24 . H241 . 0.821 no
Gd3 . Gd3 2_756 3.7527(9) yes
Gd3 . Cu10 2_756 3.4079(13) yes
Gd3 . Cu12 2_756 4.1888(16) yes
Gd3 . Cu9 . 3.3481(14) yes
Gd3 . Cl8 . 2.658(3) yes
Cl1 . Cu1 . 2.474(3) yes
Cl1 . Cu2 . 2.501(3) yes
Cl2 . Cu3 . 2.454(3) yes
Cl2 . Cu4 . 2.522(3) yes
Cl3 . Gd2 . 2.671(3) yes
Cl4 . Gd1 . 2.641(3) yes
Cl5 . Cu5 . 2.559(3) yes
Cl6 . Cu8 . 2.609(3) yes
N1 . Cu1 . 1.966(9) yes
N2 . Cu3 . 1.939(9) yes
N3 . Cu4 . 1.931(10) yes
N4 . Cu2 . 1.937(9) yes
N5 . Cu5 . 2.019(9) yes
N6 . Cu5 . 2.003(9) yes
N7 . Cu6 . 2.000(9) yes
N8 . Cu6 . 1.999(10) yes
N9 . Cu8 . 2.025(9) yes
N10 . Cu8 . 2.006(10) yes
N11 . Cu7 . 2.000(9) yes
N12 . Cu7 . 2.014(10) yes
O1 . Cu1 . 1.889(7) yes
O1 . Cu2 . 1.884(6) yes
O1 . Gd2 . 2.290(7) yes
O1 . Gd1 . 2.292(6) yes
O2 . Cu3 . 1.881(6) yes
O2 . Cu4 . 1.866(7) yes
O2 . Gd2 . 2.312(6) yes
O2 . Gd1 . 2.299(6) yes
O3 . Cu1 . 2.161(6) yes
O3 . Gd1 . 2.359(7) yes
O4 . Cu3 . 2.155(7) yes
O4 . Gd1 . 2.361(7) yes
O5 . Cu4 . 2.140(8) yes
O5 . Gd1 . 2.392(7) yes
O6 . Cu2 . 2.149(6) yes
O6 . Gd1 . 2.324(7) yes
O7 . Cu1 . 2.137(7) yes
O7 . Gd2 . 2.386(7) yes
O8 . Cu3 . 2.210(7) yes
O8 . Cu6 . 2.871(7) yes
O8 . Gd2 . 2.325(7) yes
O9 . Cu4 . 2.167(6) yes
O9 . Gd2 . 2.355(7) yes
O10 . Cu2 . 2.115(7) yes
O10 . Gd2 . 2.357(7) yes
O11 . Cu1 . 2.809(7) yes
O11 . Cu5 . 2.031(7) yes
O11 . Cu6 . 2.017(7) yes
O12 . Cu3 . 2.809(7) yes
O12 . Cu5 . 2.011(7) yes
O12 . Cu6 . 1.994(7) yes
O13 . Cu4 . 2.823(7) yes
O13 . Cu7 . 2.003(7) yes
O13 . Cu8 . 2.013(7) yes
O14 . Cu2 . 2.831(7) yes
O14 . Cu7 . 2.008(7) yes
O14 . Cu8 . 2.019(7) yes
O15 . Cu6 . 2.341(8) yes
O15 . H151 . 0.833 no
O15 . H152 . 0.821 no
O16 . Cu7 . 2.316(8) yes
O16 . H162 . 0.822 no
O16 . H161 . 0.834 no
Cu1 . Cu2 . 3.0401(17) yes
Cu1 . Cu6 . 3.8313(19) yes
Cu1 . Gd2 . 3.4558(14) yes
Cu1 . Gd1 . 3.4221(14) yes
Cu2 . Cu8 . 3.8833(19) yes
Cu2 . Gd2 . 3.3985(15) yes
Cu2 . Gd1 . 3.4268(13) yes
Cu3 . Cu4 . 3.0475(18) yes
Cu3 . Cu6 . 3.828(2) yes
Cu3 . Gd2 . 3.4569(13) yes
Cu3 . Gd1 . 3.4099(15) yes
Cu4 . Cu7 . 3.835(2) yes
Cu4 . Gd2 . 3.3793(15) yes
Cu4 . Gd1 . 3.4562(15) yes
Cu5 . Cu6 . 3.1600(18) yes
Cu7 . Cu8 . 3.1417(18) yes
Cu9 . Cu10 2_756 3.101(2) yes
Cu9 . Cl7 . 2.527(4) yes
Cu10 . Cl7 2_756 2.459(4) yes
Cu12 . Cu11 . 3.1922(18) yes
Cu12 . Cl9 . 2.641(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 124.0(11) yes
C2 . C1 . H1 . 117.9 no
N1 . C1 . H1 . 118.0 no
C1 . C2 . C3 . 116.0(12) yes
C1 . C2 . H2 . 120.8 no
C3 . C2 . H2 . 123.1 no
C2 . C3 . C4 . 120.6(11) yes
C2 . C3 . H3 . 117.3 no
C4 . C3 . H3 . 122.0 no
C3 . C4 . C5 . 120.5(11) yes
C3 . C4 . H4 . 119.9 no
C5 . C4 . H4 . 119.4 no
C4 . C5 . N1 . 118.5(11) yes
C4 . C5 . O11 . 123.6(10) yes
N1 . C5 . O11 . 117.9(9) yes
C7 . C6 . N2 . 125.1(12) yes
C7 . C6 . H6 . 115.4 no
N2 . C6 . H6 . 119.5 no
C6 . C7 . C8 . 116.5(12) yes
C6 . C7 . H7 . 122.7 no
C8 . C7 . H7 . 120.7 no
C7 . C8 . C9 . 121.2(11) yes
C7 . C8 . H8 . 120.3 no
C9 . C8 . H8 . 118.6 no
C8 . C9 . C10 . 118.7(12) yes
C8 . C9 . H9 . 123.7 no
C10 . C9 . H9 . 117.7 no
C9 . C10 . N2 . 120.1(11) yes
C9 . C10 . O12 . 124.2(11) yes
N2 . C10 . O12 . 115.6(9) yes
C12 . C11 . N3 . 125.5(12) yes
C12 . C11 . H11 . 116.6 no
N3 . C11 . H11 . 117.9 no
C11 . C12 . C13 . 115.1(13) yes
C11 . C12 . H12 . 121.8 no
C13 . C12 . H12 . 123.0 no
C12 . C13 . C14 . 121.2(13) yes
C12 . C13 . H13 . 117.1 no
C14 . C13 . H13 . 121.6 no
C13 . C14 . C15 . 120.7(12) yes
C13 . C14 . H14 . 120.9 no
C15 . C14 . H14 . 118.4 no
C14 . C15 . N3 . 120.0(12) yes
C14 . C15 . O13 . 124.1(11) yes
N3 . C15 . O13 . 115.8(10) yes
C17 . C16 . N4 . 123.9(12) yes
C17 . C16 . H16 . 115.7 no
N4 . C16 . H16 . 120.4 no
C16 . C17 . C18 . 116.7(13) yes
C16 . C17 . H17 . 123.4 no
C18 . C17 . H17 . 119.9 no
C17 . C18 . C19 . 121.6(13) yes
C17 . C18 . H18 . 120.5 no
C19 . C18 . H18 . 117.6 no
C18 . C19 . C20 . 119.6(13) yes
C18 . C19 . H19 . 124.1 no
C20 . C19 . H19 . 116.3 no
C19 . C20 . N4 . 118.7(12) yes
C19 . C20 . O14 . 123.8(12) yes
N4 . C20 . O14 . 117.5(10) yes
C22 . C21 . N5 . 121.2(10) yes
C22 . C21 . H21 . 120.4 no
N5 . C21 . H21 . 118.3 no
C21 . C22 . C23 . 121.0(11) yes
C21 . C22 . H22 . 119.6 no
C23 . C22 . H22 . 118.9 no
C22 . C23 . C24 . 117.5(12) yes
C22 . C23 . H23 . 121.0 no
C24 . C23 . H23 . 121.5 no
C23 . C24 . C25 . 121.0(10) yes
C23 . C24 . H24 . 118.4 no
C25 . C24 . H24 . 120.5 no
C24 . C25 . N5 . 120.3(9) yes
C24 . C25 . O3 . 123.1(9) yes
N5 . C25 . O3 . 116.5(10) yes
C27 . C26 . N6 . 123.7(12) yes
C27 . C26 . H26 . 119.4 no
N6 . C26 . H26 . 116.9 no
C26 . C27 . C28 . 118.1(10) yes
C26 . C27 . H27 . 121.3 no
C28 . C27 . H27 . 120.3 no
C27 . C28 . C29 . 119.1(12) yes
C27 . C28 . H28 . 119.0 no
C29 . C28 . H28 . 121.8 no
C28 . C29 . C30 . 119.7(12) yes
C28 . C29 . H29 . 118.8 no
C30 . C29 . H29 . 121.4 no
C29 . C30 . N6 . 120.1(9) yes
C29 . C30 . O4 . 122.7(10) yes
N6 . C30 . O4 . 117.1(10) yes
C32 . C31 . N7 . 122.2(12) yes
C32 . C31 . H31 . 118.9 no
N7 . C31 . H31 . 118.9 no
C31 . C32 . C33 . 122.5(12) yes
C31 . C32 . H32 . 121.5 no
C33 . C32 . H32 . 115.9 no
C32 . C33 . C34 . 115.6(11) yes
C32 . C33 . H33 . 125.0 no
C34 . C33 . H33 . 119.4 no
C33 . C34 . C35 . 120.8(12) yes
C33 . C34 . H34 . 119.9 no
C35 . C34 . H34 . 119.3 no
C34 . C35 . N7 . 120.7(10) yes
C34 . C35 . O7 . 122.3(10) yes
N7 . C35 . O7 . 116.9(9) yes
C37 . C36 . N8 . 123.5(12) yes
C37 . C36 . H36 . 120.8 no
N8 . C36 . H36 . 115.6 no
C36 . C37 . C38 . 119.3(12) yes
C36 . C37 . H37 . 121.0 no
C38 . C37 . H37 . 119.6 no
C37 . C38 . C39 . 120.2(13) yes
C37 . C38 . H38 . 120.7 no
C39 . C38 . H38 . 119.1 no
C38 . C39 . C40 . 118.7(11) yes
C38 . C39 . H39 . 120.1 no
C40 . C39 . H39 . 121.1 no
C39 . C40 . N8 . 121.8(10) yes
C39 . C40 . O8 . 123.0(10) yes
N8 . C40 . O8 . 115.1(10) yes
C42 . C41 . N9 . 126.1(11) yes
C42 . C41 . H41 . 115.9 no
N9 . C41 . H41 . 118.0 no
C41 . C42 . C43 . 116.5(11) yes
C41 . C42 . H42 . 124.5 no
C43 . C42 . H42 . 118.9 no
C42 . C43 . C44 . 119.0(11) yes
C42 . C43 . H43 . 120.2 no
C44 . C43 . H43 . 120.8 no
C43 . C44 . C45 . 120.3(10) yes
C43 . C44 . H44 . 120.0 no
C45 . C44 . H44 . 119.7 no
C44 . C45 . N9 . 120.1(9) yes
C44 . C45 . O9 . 122.2(9) yes
N9 . C45 . O9 . 117.7(10) yes
C47 . C46 . N10 . 122.1(11) yes
C47 . C46 . H46 . 120.1 no
N10 . C46 . H46 . 117.6 no
C46 . C47 . C48 . 120.8(10) yes
C46 . C47 . H47 . 119.7 no
C48 . C47 . H47 . 119.4 no
C47 . C48 . C49 . 118.4(12) yes
C47 . C48 . H48 . 120.5 no
C49 . C48 . H48 . 121.0 no
C48 . C49 . C50 . 118.1(11) yes
C48 . C49 . H49 . 119.0 no
C50 . C49 . H49 . 122.7 no
C49 . C50 . N10 . 121.4(9) yes
C49 . C50 . O10 . 120.8(10) yes
N10 . C50 . O10 . 117.8(10) yes
C52 . C51 . N11 . 124.3(12) yes
C52 . C51 . H51 . 115.6 no
N11 . C51 . H51 . 120.0 no
C51 . C52 . C53 . 118.1(11) yes
C51 . C52 . H52 . 124.2 no
C53 . C52 . H52 . 117.4 no
C52 . C53 . C54 . 118.7(11) yes
C52 . C53 . H53 . 122.6 no
C54 . C53 . H53 . 118.7 no
C53 . C54 . C55 . 120.1(12) yes
C53 . C54 . H54 . 120.7 no
C55 . C54 . H54 . 119.2 no
C54 . C55 . N11 . 119.5(11) yes
C54 . C55 . O5 . 123.0(11) yes
N11 . C55 . O5 . 117.4(10) yes
C57 . C56 . N12 . 121.7(12) yes
C57 . C56 . H56 . 119.5 no
N12 . C56 . H56 . 118.6 no
C56 . C57 . C58 . 119.9(12) yes
C56 . C57 . H57 . 122.2 no
C58 . C57 . H57 . 117.9 no
C57 . C58 . C59 . 117.1(12) yes
C57 . C58 . H58 . 122.3 no
C59 . C58 . H58 . 120.6 no
C58 . C59 . C60 . 120.3(11) yes
C58 . C59 . H59 . 118.1 no
C60 . C59 . H59 . 121.7 no
C59 . C60 . N12 . 121.0(10) yes
C59 . C60 . O6 . 121.5(10) yes
N12 . C60 . O6 . 117.4(10) yes
C62 . C61 . N13 . 122.7(13) yes
C62 . C61 . H61 . 119.7 no
N13 . C61 . H61 . 117.7 no
C61 . C62 . C63 . 118.9(12) yes
C61 . C62 . H62 . 118.5 no
C63 . C62 . H62 . 122.5 no
C62 . C63 . C64 . 120.7(13) yes
C62 . C63 . H63 . 119.4 no
C64 . C63 . H63 . 119.9 no
C63 . C64 . C65 . 116.2(13) yes
C63 . C64 . H64 . 120.5 no
C65 . C64 . H64 . 123.3 no
C64 . C65 . N13 . 122.4(12) yes
C64 . C65 . O23 . 120.0(12) yes
N13 . C65 . O23 . 117.6(11) yes
C67 . C66 . N14 . 123.6(13) yes
C67 . C66 . H66 . 117.4 no
N14 . C66 . H66 . 119.0 no
C66 . C67 . C68 . 120.2(14) yes
C66 . C67 . H67 . 124.7 no
C68 . C67 . H67 . 115.0 no
C67 . C68 . C69 . 116.1(14) yes
C67 . C68 . H68 . 123.6 no
C69 . C68 . H68 . 120.3 no
C68 . C69 . C70 . 121.8(13) yes
C68 . C69 . H69 . 119.4 no
C70 . C69 . H69 . 118.8 no
C69 . C70 . N14 . 120.6(11) yes
C69 . C70 . O22 . 125.5(11) yes
N14 . C70 . O22 . 113.9(10) yes
C72 . C71 . N15 . 121.7(13) yes
C72 . C71 . H71 . 117.8 no
N15 . C71 . H71 . 120.3 no
C71 . C72 . C73 . 119.0(12) yes
C71 . C72 . H72 . 119.9 no
C73 . C72 . H72 . 121.1 no
C72 . C73 . C74 . 120.3(12) yes
C72 . C73 . H73 . 121.5 no
C74 . C73 . H73 . 117.8 no
C73 . C74 . C75 . 118.5(13) yes
C73 . C74 . H74 . 122.3 no
C75 . C74 . H74 . 119.1 no
C74 . C75 . N15 . 121.6(10) yes
C74 . C75 . O19 . 120.2(11) yes
N15 . C75 . O19 . 118.0(9) yes
C77 . C76 . N16 . 123.1(13) yes
C77 . C76 . H76 . 120.8 no
N16 . C76 . H76 . 116.1 no
C76 . C77 . C78 . 118.5(15) yes
C76 . C77 . H77 . 119.3 no
C78 . C77 . H77 . 122.2 no
C77 . C78 . C79 . 121.0(15) yes
C77 . C78 . H78 . 116.8 no
C79 . C78 . H78 . 122.2 no
C78 . C79 . C80 . 120.8(14) yes
C78 . C79 . H79 . 119.6 no
C80 . C79 . H79 . 119.5 no
C79 . C80 . N16 . 118.1(11) yes
C79 . C80 . O18 . 124.5(11) yes
N16 . C80 . O18 . 117.4(10) yes
C82 . C81 . N17 . 122.8(11) yes
C82 . C81 . H81 . 118.3 no
N17 . C81 . H81 . 118.9 no
C81 . C82 . C83 . 117.9(10) yes
C81 . C82 . H82 . 121.1 no
C83 . C82 . H82 . 121.0 no
C82 . C83 . C84 . 120.5(9) yes
C82 . C83 . H83 . 119.6 no
C84 . C83 . H83 . 119.8 no
C83 . C84 . C85 . 118.5(11) yes
C83 . C84 . H84 . 121.5 no
C85 . C84 . H84 . 119.6 no
C84 . C85 . N17 . 120.1(9) yes
C84 . C85 . O20 . 120.8(11) yes
N17 . C85 . O20 . 119.1(9) yes
C87 . C86 . N18 . 123.1(15) yes
C87 . C86 . H86 . 119.2 no
N18 . C86 . H86 . 117.7 no
C86 . C87 . C88 . 122.2(14) yes
C86 . C87 . H87 . 119.8 no
C88 . C87 . H87 . 117.8 no
C87 . C88 . C89 . 115.7(15) yes
C87 . C88 . H88 . 125.1 no
C89 . C88 . H88 . 119.1 no
C88 . C89 . C90 . 119.4(15) yes
C88 . C89 . H89 . 119.2 no
C90 . C89 . H89 . 121.3 no
C89 . C90 . N18 . 124.4(11) yes
C89 . C90 . O21 . 120.1(12) yes
N18 . C90 . O21 . 115.4(11) yes
C65 . N13 . C61 . 119.0(11) yes
C65 . N13 . Cu9 . 115.5(8) yes
C61 . N13 . Cu9 . 125.5(9) yes
C66 . N14 . C70 . 117.6(11) yes
C66 . N14 . Cu10 . 127.0(9) yes
C70 . N14 . Cu10 . 115.3(8) yes
C75 . N15 . C71 . 118.7(10) yes
C75 . N15 . Cu12 . 116.2(7) yes
C71 . N15 . Cu12 . 124.5(8) yes
C76 . N16 . C80 . 118.5(11) yes
C76 . N16 . Cu12 . 127.1(9) yes
C80 . N16 . Cu12 . 114.4(8) yes
C81 . N17 . C85 . 120.2(9) yes
C81 . N17 . Cu11 . 125.7(8) yes
C85 . N17 . Cu11 . 113.8(6) yes
C90 . N18 . C86 . 115.1(12) yes
C90 . N18 . Cu11 . 119.6(7) yes
C86 . N18 . Cu11 . 125.0(10) yes
Gd3 2_756 O17 . Cu10 2_756 110.2(3) yes
Gd3 2_756 O17 . Gd3 . 110.2(3) yes
Cu10 2_756 O17 . Gd3 . 108.7(3) yes
Gd3 2_756 O17 . Cu9 . 108.3(3) yes
Cu10 2_756 O17 . Cu9 . 110.9(3) yes
Gd3 . O17 . Cu9 . 108.4(3) yes
C80 . O18 . Gd3 2_756 137.3(6) yes
C80 . O18 . Cu10 . 125.0(6) yes
Gd3 2_756 O18 . Cu10 . 97.3(3) yes
C80 . O18 . Cu12 . 74.8(6) yes
Gd3 2_756 O18 . Cu12 . 105.1(3) yes
Cu10 . O18 . Cu12 . 101.1(3) yes
C75 . O19 . Gd3 2_756 139.9(7) yes
C75 . O19 . Cu9 . 120.8(7) yes
Gd3 2_756 O19 . Cu9 . 98.8(3) yes
C85 . O20 . Gd3 . 136.9(7) yes
C85 . O20 . Cu10 . 122.8(7) yes
Gd3 . O20 . Cu10 . 100.1(2) yes
C85 . O20 . Cu11 . 74.1(6) yes
Gd3 . O20 . Cu11 . 107.2(3) yes
Cu10 . O20 . Cu11 . 96.9(3) yes
C90 . O21 . Gd3 . 142.0(6) yes
C90 . O21 . Cu9 . 120.3(6) yes
Gd3 . O21 . Cu9 . 97.5(3) yes
C70 . O22 . Cu10 . 77.9(6) yes
C70 . O22 . Cu12 . 126.1(7) yes
Cu10 . O22 . Cu12 . 107.0(3) yes
C70 . O22 . Cu11 . 126.0(6) yes
Cu10 . O22 . Cu11 . 102.5(3) yes
Cu12 . O22 . Cu11 . 105.8(4) yes
C65 . O23 . Cu12 . 127.5(6) yes
C65 . O23 . Cu11 . 125.2(6) yes
Cu12 . O23 . Cu11 . 105.4(4) yes
Cu11 . O24 . H242 . 106.8 no
Cu11 . O24 . H241 . 144.7 no
H242 . O24 . H241 . 104.9 no
Gd3 2_756 Gd3 . Cu10 2_756 57.79(3) yes
Gd3 2_756 Gd3 . O18 2_756 93.64(16) yes
Cu10 2_756 Gd3 . O18 2_756 38.54(16) yes
Gd3 2_756 Gd3 . O20 . 90.86(16) yes
Cu10 2_756 Gd3 . O20 . 145.59(16) yes
O18 2_756 Gd3 . O20 . 175.5(2) yes
Gd3 2_756 Gd3 . O19 2_756 91.36(16) yes
Cu10 2_756 Gd3 . O19 2_756 98.24(17) yes
O18 2_756 Gd3 . O19 2_756 83.9(3) yes
O20 . Gd3 . O19 2_756 96.1(3) yes
Gd3 2_756 Gd3 . O21 . 92.17(18) yes
Cu10 2_756 Gd3 . O21 . 85.15(17) yes
O18 2_756 Gd3 . O21 . 97.6(3) yes
O20 . Gd3 . O21 . 82.1(3) yes
O19 2_756 Gd3 . O21 . 176.1(2) yes
Gd3 2_756 Gd3 . O17 2_756 34.57(15) yes
Cu10 2_756 Gd3 . O17 2_756 88.00(16) yes
O18 2_756 Gd3 . O17 2_756 115.7(2) yes
O20 . Gd3 . O17 2_756 68.3(2) yes
O19 2_756 Gd3 . O17 2_756 69.1(2) yes
Gd3 2_756 Gd3 . O17 . 35.26(18) yes
Cu10 2_756 Gd3 . O17 . 32.19(19) yes
O18 2_756 Gd3 . O17 . 70.3(2) yes
O20 . Gd3 . O17 . 113.6(2) yes
O19 2_756 Gd3 . O17 . 113.7(2) yes
Gd3 2_756 Gd3 . Cu12 2_756 88.27(2) yes
Cu10 2_756 Gd3 . Cu12 2_756 60.70(3) yes
O18 2_756 Gd3 . Cu12 2_756 41.40(19) yes
O20 . Gd3 . Cu12 2_756 139.06(19) yes
O19 2_756 Gd3 . Cu12 2_756 43.03(19) yes
Gd3 2_756 Gd3 . Cu9 . 56.49(3) yes
Cu10 2_756 Gd3 . Cu9 . 54.64(3) yes
O18 2_756 Gd3 . Cu9 . 84.63(17) yes
O20 . Gd3 . Cu9 . 97.77(17) yes
O19 2_756 Gd3 . Cu9 . 144.96(15) yes
Gd3 2_756 Gd3 . Cl8 . 178.77(8) yes
Cu10 2_756 Gd3 . Cl8 . 121.26(8) yes
O18 2_756 Gd3 . Cl8 . 85.64(17) yes
O20 . Gd3 . Cl8 . 89.86(17) yes
O19 2_756 Gd3 . Cl8 . 89.56(18) yes
O21 . Gd3 . O17 2_756 113.2(3) yes
O21 . Gd3 . O17 . 70.2(2) yes
O17 2_756 Gd3 . O17 . 69.8(3) yes
O21 . Gd3 . Cu12 2_756 138.86(19) yes
O17 2_756 Gd3 . Cu12 2_756 89.34(18) yes
O17 . Gd3 . Cu12 2_756 87.82(18) yes
O21 . Gd3 . Cu9 . 38.98(16) yes
O17 2_756 Gd3 . Cu9 . 86.56(16) yes
O17 . Gd3 . Cu9 . 31.56(17) yes
Cu12 2_756 Gd3 . Cu9 . 115.30(3) yes
O21 . Gd3 . Cl8 . 86.94(19) yes
O17 2_756 Gd3 . Cl8 . 146.65(17) yes
O17 . Gd3 . Cl8 . 143.5(2) yes
Cu12 2_756 Gd3 . Cl8 . 91.84(7) yes
Cu9 . Gd3 . Cl8 . 122.41(8) yes
Cu1 . Cl1 . Cu2 . 75.34(9) yes
Cu3 . Cl2 . Cu4 . 75.52(10) yes
C5 . N1 . C1 . 120.3(10) yes
C5 . N1 . Cu1 . 112.0(8) yes
C1 . N1 . Cu1 . 127.6(8) yes
C10 . N2 . C6 . 118.5(10) yes
C10 . N2 . Cu3 . 113.1(7) yes
C6 . N2 . Cu3 . 128.4(8) yes
C11 . N3 . C15 . 117.4(11) yes
C11 . N3 . Cu4 . 128.0(8) yes
C15 . N3 . Cu4 . 114.5(8) yes
C20 . N4 . C16 . 119.5(10) yes
C20 . N4 . Cu2 . 112.6(8) yes
C16 . N4 . Cu2 . 127.3(8) yes
C21 . N5 . C25 . 118.7(10) yes
C21 . N5 . Cu5 . 124.9(7) yes
C25 . N5 . Cu5 . 116.2(7) yes
C26 . N6 . C30 . 119.1(10) yes
C26 . N6 . Cu5 . 123.5(8) yes
C30 . N6 . Cu5 . 117.1(7) yes
C31 . N7 . C35 . 118.1(10) yes
C31 . N7 . Cu6 . 123.1(8) yes
C35 . N7 . Cu6 . 118.8(7) yes
C40 . N8 . C36 . 116.4(10) yes
C40 . N8 . Cu6 . 115.7(7) yes
C36 . N8 . Cu6 . 127.9(8) yes
C41 . N9 . C45 . 117.9(10) yes
C41 . N9 . Cu8 . 125.2(7) yes
C45 . N9 . Cu8 . 116.7(7) yes
C46 . N10 . C50 . 119.0(10) yes
C46 . N10 . Cu8 . 124.0(8) yes
C50 . N10 . Cu8 . 117.0(6) yes
C55 . N11 . C51 . 119.2(10) yes
C55 . N11 . Cu7 . 115.6(7) yes
C51 . N11 . Cu7 . 124.8(8) yes
C60 . N12 . C56 . 119.6(10) yes
C60 . N12 . Cu7 . 117.0(7) yes
C56 . N12 . Cu7 . 123.3(8) yes
Cu1 . O1 . Cu2 . 107.4(4) yes
Cu1 . O1 . Gd2 . 111.2(3) yes
Cu2 . O1 . Gd2 . 108.6(3) yes
Cu1 . O1 . Gd1 . 109.5(3) yes
Cu2 . O1 . Gd1 . 109.9(3) yes
Gd2 . O1 . Gd1 . 110.3(3) yes
Cu3 . O2 . Cu4 . 108.9(4) yes
Cu3 . O2 . Gd2 . 110.6(3) yes
Cu4 . O2 . Gd2 . 107.5(2) yes
Cu3 . O2 . Gd1 . 108.9(2) yes
Cu4 . O2 . Gd1 . 111.7(3) yes
Gd2 . O2 . Gd1 . 109.2(3) yes
C25 . O3 . Cu1 . 120.6(6) yes
C25 . O3 . Gd1 . 140.6(6) yes
Cu1 . O3 . Gd1 . 98.3(2) yes
C30 . O4 . Cu3 . 129.7(7) yes
C30 . O4 . Gd1 . 132.2(6) yes
Cu3 . O4 . Gd1 . 98.0(2) yes
C55 . O5 . Cu4 . 125.6(7) yes
C55 . O5 . Gd1 . 135.1(7) yes
Cu4 . O5 . Gd1 . 99.2(3) yes
C60 . O6 . Cu2 . 123.6(6) yes
C60 . O6 . Gd1 . 136.3(6) yes
Cu2 . O6 . Gd1 . 100.0(3) yes
C35 . O7 . Cu1 . 125.1(7) yes
C35 . O7 . Gd2 . 135.4(6) yes
Cu1 . O7 . Gd2 . 99.5(3) yes
C40 . O8 . Cu3 . 116.5(6) yes
C40 . O8 . Cu6 . 77.2(6) yes
Cu3 . O8 . Cu6 . 96.9(2) yes
C40 . O8 . Gd2 . 143.6(6) yes
Cu3 . O8 . Gd2 . 99.3(3) yes
Cu6 . O8 . Gd2 . 106.1(3) yes
C45 . O9 . Cu4 . 120.8(6) yes
C45 . O9 . Gd2 . 142.3(6) yes
Cu4 . O9 . Gd2 . 96.6(2) yes
C50 . O10 . Cu2 . 120.8(6) yes
C50 . O10 . Gd2 . 140.0(6) yes
Cu2 . O10 . Gd2 . 98.8(2) yes
C5 . O11 . Cu1 . 74.9(5) yes
C5 . O11 . Cu5 . 126.2(6) yes
Cu1 . O11 . Cu5 . 109.9(3) yes
C5 . O11 . Cu6 . 129.0(6) yes
Cu1 . O11 . Cu6 . 103.9(2) yes
Cu5 . O11 . Cu6 . 102.6(3) yes
C10 . O12 . Cu3 . 75.8(6) yes
C10 . O12 . Cu5 . 126.6(6) yes
Cu3 . O12 . Cu5 . 110.5(3) yes
C10 . O12 . Cu6 . 126.2(6) yes
Cu3 . O12 . Cu6 . 104.4(3) yes
Cu5 . O12 . Cu6 . 104.2(3) yes
C15 . O13 . Cu4 . 75.1(6) yes
C15 . O13 . Cu7 . 130.1(6) yes
Cu4 . O13 . Cu7 . 104.0(3) yes
C15 . O13 . Cu8 . 125.4(6) yes
Cu4 . O13 . Cu8 . 107.4(3) yes
Cu7 . O13 . Cu8 . 102.9(4) yes
C20 . O14 . Cu2 . 73.8(6) yes
C20 . O14 . Cu7 . 127.0(6) yes
Cu2 . O14 . Cu7 . 108.5(3) yes
C20 . O14 . Cu8 . 128.7(6) yes
Cu2 . O14 . Cu8 . 105.2(3) yes
Cu7 . O14 . Cu8 . 102.6(4) yes
Cu6 . O15 . H151 . 106.4 no
Cu6 . O15 . H152 . 134.9 no
H151 . O15 . H152 . 100.8 no
Cu7 . O16 . H162 . 145.3 no
Cu7 . O16 . H161 . 106.2 no
H162 . O16 . H161 . 104.7 no
Cl1 . Cu1 . O3 . 108.2(2) yes
Cl1 . Cu1 . O7 . 114.08(19) yes
O3 . Cu1 . O7 . 133.5(3) yes
Cl1 . Cu1 . N1 . 97.6(3) yes
O3 . Cu1 . N1 . 94.8(3) yes
O7 . Cu1 . N1 . 97.9(3) yes
Cl1 . Cu1 . O11 . 152.03(18) yes
O3 . Cu1 . O11 . 72.3(2) yes
O7 . Cu1 . O11 . 79.0(2) yes
N1 . Cu1 . O11 . 55.1(3) yes
Cl1 . Cu1 . O1 . 88.9(2) yes
O3 . Cu1 . O1 . 81.7(3) yes
O7 . Cu1 . O1 . 80.7(3) yes
N1 . Cu1 . O1 . 173.3(3) yes
O11 . Cu1 . O1 . 118.3(3) yes
Cl1 . Cu1 . Cu2 . 52.73(8) yes
O3 . Cu1 . Cu2 . 95.87(17) yes
O7 . Cu1 . Cu2 . 94.66(18) yes
N1 . Cu1 . Cu2 . 150.3(3) yes
O11 . Cu1 . Cu2 . 154.44(17) yes
Cl1 . Cu1 . Cu6 . 159.81(8) yes
O3 . Cu1 . Cu6 . 91.38(19) yes
O7 . Cu1 . Cu6 . 49.97(18) yes
N1 . Cu1 . Cu6 . 75.4(3) yes
O11 . Cu1 . Cu6 . 30.73(14) yes
Cl1 . Cu1 . Gd2 . 108.21(8) yes
O3 . Cu1 . Gd2 . 106.0(2) yes
O7 . Cu1 . Gd2 . 42.91(19) yes
N1 . Cu1 . Gd2 . 139.2(3) yes
O11 . Cu1 . Gd2 . 98.07(15) yes
Cl1 . Cu1 . Gd1 . 105.16(8) yes
O3 . Cu1 . Gd1 . 43.00(19) yes
O7 . Cu1 . Gd1 . 105.7(2) yes
N1 . Cu1 . Gd1 . 136.4(2) yes
O11 . Cu1 . Gd1 . 93.88(16) yes
O1 . Cu1 . Cu2 . 36.3(2) yes
O1 . Cu1 . Cu6 . 99.0(2) yes
Cu2 . Cu1 . Cu6 . 131.86(5) yes
O1 . Cu1 . Gd2 . 38.2(2) yes
Cu2 . Cu1 . Gd2 . 62.71(4) yes
Cu6 . Cu1 . Gd2 . 69.53(3) yes
O1 . Cu1 . Gd1 . 39.16(17) yes
Cu2 . Cu1 . Gd1 . 63.73(4) yes
Cu6 . Cu1 . Gd1 . 92.40(4) yes
Gd2 . Cu1 . Gd1 . 66.27(3) yes
Cu1 . Cu2 . Cl1 . 51.92(7) yes
Cu1 . Cu2 . O6 . 94.54(17) yes
Cl1 . Cu2 . O6 . 107.5(2) yes
Cu1 . Cu2 . O10 . 97.73(19) yes
Cl1 . Cu2 . O10 . 116.6(2) yes
O6 . Cu2 . O10 . 131.8(3) yes
Cu1 . Cu2 . N4 . 148.5(3) yes
Cl1 . Cu2 . N4 . 96.6(3) yes
O6 . Cu2 . N4 . 95.3(3) yes
O10 . Cu2 . N4 . 97.7(3) yes
Cu1 . Cu2 . O14 . 155.54(16) yes
Cl1 . Cu2 . O14 . 151.54(17) yes
O6 . Cu2 . O14 . 73.2(2) yes
O10 . Cu2 . O14 . 76.7(2) yes
N4 . Cu2 . O14 . 55.5(3) yes
Cu1 . Cu2 . O1 . 36.4(2) yes
Cl1 . Cu2 . O1 . 88.2(2) yes
O6 . Cu2 . O1 . 80.4(3) yes
O10 . Cu2 . O1 . 82.6(3) yes
N4 . Cu2 . O1 . 174.4(4) yes
Cu1 . Cu2 . Cu8 . 134.84(5) yes
Cl1 . Cu2 . Cu8 . 158.28(8) yes
O6 . Cu2 . Cu8 . 93.1(2) yes
O10 . Cu2 . Cu8 . 47.5(2) yes
N4 . Cu2 . Cu8 . 74.3(3) yes
Cu1 . Cu2 . Gd2 . 64.64(4) yes
Cl1 . Cu2 . Gd2 . 109.24(8) yes
O6 . Cu2 . Gd2 . 105.19(19) yes
O10 . Cu2 . Gd2 . 43.26(18) yes
N4 . Cu2 . Gd2 . 139.7(3) yes
Cu1 . Cu2 . Gd1 . 63.57(3) yes
Cl1 . Cu2 . Gd1 . 104.40(7) yes
O6 . Cu2 . Gd1 . 41.90(18) yes
O10 . Cu2 . Gd1 . 106.07(19) yes
N4 . Cu2 . Gd1 . 136.2(3) yes
O14 . Cu2 . O1 . 119.3(3) yes
O14 . Cu2 . Cu8 . 30.12(14) yes
O1 . Cu2 . Cu8 . 102.2(2) yes
O14 . Cu2 . Gd2 . 97.53(15) yes
O1 . Cu2 . Gd2 . 39.69(19) yes
Cu8 . Cu2 . Gd2 . 70.39(3) yes
O14 . Cu2 . Gd1 . 94.68(15) yes
O1 . Cu2 . Gd1 . 38.98(18) yes
Cu8 . Cu2 . Gd1 . 95.43(4) yes
Gd2 . Cu2 . Gd1 . 66.85(3) yes
O8 . Cu3 . O4 . 132.0(3) yes
O8 . Cu3 . Cl2 . 101.2(2) yes
O4 . Cu3 . Cl2 . 122.4(2) yes
O8 . Cu3 . O12 . 77.3(2) yes
O4 . Cu3 . O12 . 72.9(2) yes
Cl2 . Cu3 . O12 . 152.11(17) yes
O8 . Cu3 . N2 . 96.8(3) yes
O4 . Cu3 . N2 . 96.1(3) yes
Cl2 . Cu3 . N2 . 98.0(3) yes
O12 . Cu3 . N2 . 55.2(3) yes
O8 . Cu3 . O2 . 80.1(3) yes
O4 . Cu3 . O2 . 82.2(3) yes
Cl2 . Cu3 . O2 . 88.0(2) yes
O12 . Cu3 . O2 . 118.6(3) yes
N2 . Cu3 . O2 . 173.8(4) yes
O8 . Cu3 . Cu4 . 94.18(17) yes
O4 . Cu3 . Cu4 . 96.47(19) yes
Cl2 . Cu3 . Cu4 . 53.24(8) yes
O12 . Cu3 . Cu4 . 154.02(16) yes
N2 . Cu3 . Cu4 . 150.8(3) yes
O8 . Cu3 . Cu6 . 48.13(18) yes
O4 . Cu3 . Cu6 . 92.5(2) yes
Cl2 . Cu3 . Cu6 . 145.03(8) yes
O12 . Cu3 . Cu6 . 30.30(14) yes
N2 . Cu3 . Cu6 . 74.0(3) yes
O8 . Cu3 . Gd2 . 41.59(18) yes
O4 . Cu3 . Gd2 . 106.69(19) yes
Cl2 . Cu3 . Gd2 . 99.33(7) yes
O12 . Cu3 . Gd2 . 97.45(15) yes
N2 . Cu3 . Gd2 . 137.4(3) yes
O8 . Cu3 . Gd1 . 103.7(2) yes
O4 . Cu3 . Gd1 . 43.28(18) yes
Cl2 . Cu3 . Gd1 . 113.70(8) yes
O12 . Cu3 . Gd1 . 93.41(15) yes
N2 . Cu3 . Gd1 . 137.4(3) yes
O2 . Cu3 . Cu4 . 35.4(2) yes
O2 . Cu3 . Cu6 . 100.0(2) yes
Cu4 . Cu3 . Cu6 . 131.54(5) yes
O2 . Cu3 . Gd2 . 38.76(19) yes
Cu4 . Cu3 . Gd2 . 62.23(3) yes
Cu6 . Cu3 . Gd2 . 69.56(3) yes
O2 . Cu3 . Gd1 . 39.64(18) yes
Cu4 . Cu3 . Gd1 . 64.43(4) yes
Cu6 . Cu3 . Gd1 . 92.65(4) yes
Gd2 . Cu3 . Gd1 . 66.39(3) yes
Cl2 . Cu4 . Cu3 . 51.24(8) yes
Cl2 . Cu4 . O9 . 103.8(2) yes
Cu3 . Cu4 . O9 . 99.12(18) yes
Cl2 . Cu4 . O5 . 117.6(2) yes
Cu3 . Cu4 . O5 . 92.7(2) yes
O9 . Cu4 . O5 . 134.3(3) yes
Cl2 . Cu4 . O13 . 151.98(18) yes
Cu3 . Cu4 . O13 . 156.49(17) yes
O9 . Cu4 . O13 . 74.7(2) yes
O5 . Cu4 . O13 . 77.1(2) yes
Cl2 . Cu4 . N3 . 98.1(3) yes
Cu3 . Cu4 . N3 . 148.8(3) yes
O9 . Cu4 . N3 . 93.5(3) yes
O5 . Cu4 . N3 . 98.6(3) yes
O13 . Cu4 . N3 . 54.7(3) yes
Cl2 . Cu4 . O2 . 86.3(2) yes
Cu3 . Cu4 . O2 . 35.7(2) yes
O9 . Cu4 . O2 . 84.3(3) yes
O5 . Cu4 . O2 . 80.2(3) yes
O13 . Cu4 . O2 . 120.8(3) yes
Cl2 . Cu4 . Cu7 . 161.77(8) yes
Cu3 . Cu4 . Cu7 . 131.20(6) yes
O9 . Cu4 . Cu7 . 93.7(2) yes
O5 . Cu4 . Cu7 . 48.3(2) yes
O13 . Cu4 . Cu7 . 30.46(14) yes
Cl2 . Cu4 . Gd2 . 99.96(8) yes
Cu3 . Cu4 . Gd2 . 64.84(4) yes
O9 . Cu4 . Gd2 . 43.82(19) yes
O5 . Cu4 . Gd2 . 107.2(2) yes
O13 . Cu4 . Gd2 . 97.60(15) yes
Cl2 . Cu4 . Gd1 . 110.40(8) yes
Cu3 . Cu4 . Gd1 . 62.87(4) yes
O9 . Cu4 . Gd1 . 106.2(2) yes
O5 . Cu4 . Gd1 . 43.1(2) yes
O13 . Cu4 . Gd1 . 96.55(16) yes
N3 . Cu4 . O2 . 175.4(4) yes
N3 . Cu4 . Cu7 . 75.7(3) yes
O2 . Cu4 . Cu7 . 100.4(2) yes
N3 . Cu4 . Gd2 . 136.6(3) yes
O2 . Cu4 . Gd2 . 40.74(18) yes
Cu7 . Cu4 . Gd2 . 96.08(4) yes
N3 . Cu4 . Gd1 . 139.7(3) yes
O2 . Cu4 . Gd1 . 38.2(2) yes
Cu7 . Cu4 . Gd1 . 68.32(3) yes
Gd2 . Cu4 . Gd1 . 66.73(3) yes
Cl5 . Cu5 . O11 . 95.0(2) yes
Cl5 . Cu5 . N5 . 98.4(2) yes
O11 . Cu5 . N5 . 91.7(3) yes
Cl5 . Cu5 . O12 . 96.2(2) yes
O11 . Cu5 . O12 . 76.1(3) yes
N5 . Cu5 . O12 . 161.7(3) yes
Cl5 . Cu5 . N6 . 99.3(3) yes
O11 . Cu5 . N6 . 163.0(3) yes
N5 . Cu5 . N6 . 95.5(4) yes
O12 . Cu5 . N6 . 93.0(3) yes
Cl5 . Cu5 . Cu6 . 94.51(9) yes
O11 . Cu5 . Cu6 . 38.5(2) yes
N5 . Cu5 . Cu6 . 129.6(2) yes
O12 . Cu5 . Cu6 . 37.7(2) yes
N6 . Cu5 . Cu6 . 130.1(3) yes
O15 . Cu6 . Cu5 . 86.2(2) yes
O15 . Cu6 . O11 . 87.7(3) yes
Cu5 . Cu6 . O11 . 38.8(2) yes
O15 . Cu6 . N7 . 99.0(3) yes
Cu5 . Cu6 . N7 . 132.4(3) yes
O11 . Cu6 . N7 . 93.8(3) yes
O15 . Cu6 . N8 . 99.5(3) yes
Cu5 . Cu6 . N8 . 130.1(3) yes
O11 . Cu6 . N8 . 166.9(4) yes
N7 . Cu6 . N8 . 95.9(4) yes
O15 . Cu6 . O12 . 90.5(3) yes
Cu5 . Cu6 . O12 . 38.1(2) yes
O11 . Cu6 . O12 . 76.8(3) yes
N7 . Cu6 . O12 . 166.5(3) yes
N8 . Cu6 . O12 . 92.1(4) yes
O15 . Cu6 . O8 . 148.6(3) yes
Cu5 . Cu6 . O8 . 102.19(14) yes
O11 . Cu6 . O8 . 117.9(2) yes
N7 . Cu6 . O8 . 97.2(3) yes
N8 . Cu6 . O8 . 52.1(3) yes
O15 . Cu6 . Cu3 . 132.6(2) yes
Cu5 . Cu6 . Cu3 . 68.81(4) yes
O11 . Cu6 . Cu3 . 95.5(2) yes
N7 . Cu6 . Cu3 . 127.8(3) yes
N8 . Cu6 . Cu3 . 71.6(3) yes
O15 . Cu6 . Cu1 . 129.3(2) yes
Cu5 . Cu6 . Cu1 . 68.78(4) yes
O11 . Cu6 . Cu1 . 45.38(18) yes
N7 . Cu6 . Cu1 . 71.9(3) yes
N8 . Cu6 . Cu1 . 130.5(3) yes
O12 . Cu6 . O8 . 79.1(2) yes
O12 . Cu6 . Cu3 . 45.3(2) yes
O8 . Cu6 . Cu3 . 34.96(13) yes
O12 . Cu6 . Cu1 . 94.6(2) yes
O8 . Cu6 . Cu1 . 81.37(15) yes
Cu3 . Cu6 . Cu1 . 79.12(4) yes
O16 . Cu7 . N12 . 99.3(3) yes
O16 . Cu7 . O14 . 90.2(3) yes
N12 . Cu7 . O14 . 91.3(4) yes
O16 . Cu7 . O13 . 90.6(3) yes
N12 . Cu7 . O13 . 165.1(3) yes
O14 . Cu7 . O13 . 77.4(3) yes
O16 . Cu7 . N11 . 99.4(4) yes
N12 . Cu7 . N11 . 96.5(4) yes
O14 . Cu7 . N11 . 166.5(3) yes
O13 . Cu7 . N11 . 92.9(4) yes
O16 . Cu7 . Cu4 . 133.1(2) yes
N12 . Cu7 . Cu4 . 127.2(2) yes
O14 . Cu7 . Cu4 . 94.1(2) yes
O13 . Cu7 . Cu4 . 45.58(19) yes
N11 . Cu7 . Cu4 . 72.4(3) yes
O16 . Cu7 . Cu8 . 88.5(2) yes
N12 . Cu7 . Cu8 . 129.8(3) yes
O14 . Cu7 . Cu8 . 38.9(2) yes
O13 . Cu7 . Cu8 . 38.6(2) yes
N11 . Cu7 . Cu8 . 131.2(3) yes
Cu4 . Cu7 . Cu8 . 67.65(4) yes
Cu7 . Cu8 . Cl6 . 93.07(9) yes
Cu7 . Cu8 . N9 . 127.3(2) yes
Cl6 . Cu8 . N9 . 97.9(2) yes
Cu7 . Cu8 . O14 . 38.6(2) yes
Cl6 . Cu8 . O14 . 94.2(2) yes
N9 . Cu8 . O14 . 162.3(3) yes
Cu7 . Cu8 . O13 . 38.4(2) yes
Cl6 . Cu8 . O13 . 93.7(2) yes
N9 . Cu8 . O13 . 89.3(3) yes
O14 . Cu8 . O13 . 76.9(3) yes
Cu7 . Cu8 . N10 . 131.2(3) yes
Cl6 . Cu8 . N10 . 99.1(2) yes
N9 . Cu8 . N10 . 97.6(4) yes
O14 . Cu8 . N10 . 93.2(3) yes
O13 . Cu8 . N10 . 164.4(3) yes
Cu7 . Cu8 . Cu2 . 67.61(4) yes
Cl6 . Cu8 . Cu2 . 134.22(10) yes
N9 . Cu8 . Cu2 . 127.2(2) yes
O14 . Cu8 . Cu2 . 44.7(2) yes
O13 . Cu8 . Cu2 . 94.4(2) yes
N10 . Cu8 . Cu2 . 70.3(2) yes
Cu3 . Gd2 . Cu1 . 89.77(3) yes
Cu3 . Gd2 . Cu2 . 113.14(3) yes
Cu1 . Gd2 . Cu2 . 52.65(3) yes
Cu3 . Gd2 . Cu4 . 52.93(3) yes
Cu1 . Gd2 . Cu4 . 114.05(3) yes
Cu2 . Gd2 . Cu4 . 90.81(4) yes
Cu3 . Gd2 . O7 . 99.86(15) yes
Cu1 . Gd2 . O7 . 37.59(16) yes
Cu2 . Gd2 . O7 . 81.57(17) yes
Cu4 . Gd2 . O7 . 145.94(15) yes
Cu3 . Gd2 . Cl3 . 125.04(7) yes
Cu1 . Gd2 . Cl3 . 124.47(8) yes
Cu2 . Gd2 . Cl3 . 121.79(7) yes
Cu4 . Gd2 . Cl3 . 121.43(8) yes
O7 . Gd2 . Cl3 . 90.10(17) yes
Cu3 . Gd2 . O10 . 144.57(17) yes
Cu1 . Gd2 . O10 . 82.77(17) yes
Cu2 . Gd2 . O10 . 37.95(16) yes
Cu4 . Gd2 . O10 . 99.04(18) yes
O7 . Gd2 . O10 . 95.1(2) yes
Cu3 . Gd2 . O9 . 84.99(16) yes
Cu1 . Gd2 . O9 . 145.92(17) yes
Cu2 . Gd2 . O9 . 99.03(18) yes
Cu4 . Gd2 . O9 . 39.57(15) yes
O7 . Gd2 . O9 . 174.5(2) yes
Cu3 . Gd2 . O8 . 39.11(16) yes
Cu1 . Gd2 . O8 . 98.13(17) yes
Cu2 . Gd2 . O8 . 144.71(16) yes
Cu4 . Gd2 . O8 . 83.88(17) yes
O7 . Gd2 . O8 . 83.6(2) yes
Cu3 . Gd2 . O2 . 30.61(16) yes
Cu1 . Gd2 . O2 . 87.54(16) yes
Cu2 . Gd2 . O2 . 87.94(17) yes
Cu4 . Gd2 . O2 . 31.78(15) yes
O7 . Gd2 . O2 . 114.4(2) yes
Cu3 . Gd2 . O1 . 86.80(16) yes
Cu1 . Gd2 . O1 . 30.64(16) yes
Cu2 . Gd2 . O1 . 31.69(15) yes
Cu4 . Gd2 . O1 . 88.39(17) yes
O7 . Gd2 . O1 . 67.9(2) yes
Cl3 . Gd2 . O10 . 86.59(17) yes
Cl3 . Gd2 . O9 . 84.92(17) yes
O10 . Gd2 . O9 . 82.3(3) yes
Cl3 . Gd2 . O8 . 89.97(17) yes
O10 . Gd2 . O8 . 176.3(2) yes
O9 . Gd2 . O8 . 98.7(2) yes
Cl3 . Gd2 . O2 . 144.87(18) yes
O10 . Gd2 . O2 . 114.2(2) yes
O9 . Gd2 . O2 . 71.1(2) yes
O8 . Gd2 . O2 . 69.5(2) yes
Cl3 . Gd2 . O1 . 144.88(18) yes
O10 . Gd2 . O1 . 69.4(2) yes
O9 . Gd2 . O1 . 115.3(2) yes
O8 . Gd2 . O1 . 113.1(2) yes
O2 . Gd2 . O1 . 70.2(2) yes
Cu4 . Gd1 . Cu2 . 89.04(3) yes
Cu4 . Gd1 . Cu1 . 112.95(3) yes
Cu2 . Gd1 . Cu1 . 52.70(3) yes
Cu4 . Gd1 . Cu3 . 52.69(3) yes
Cu2 . Gd1 . Cu3 . 113.62(3) yes
Cu1 . Gd1 . Cu3 . 91.13(4) yes
Cu4 . Gd1 . O5 . 37.68(18) yes
Cu2 . Gd1 . O5 . 101.35(17) yes
Cu1 . Gd1 . O5 . 146.30(16) yes
Cu3 . Gd1 . O5 . 79.92(19) yes
Cu4 . Gd1 . O4 . 82.57(18) yes
Cu2 . Gd1 . O4 . 147.26(16) yes
Cu1 . Gd1 . O4 . 102.03(18) yes
Cu3 . Gd1 . O4 . 38.73(16) yes
O5 . Gd1 . O4 . 91.1(3) yes
Cu4 . Gd1 . O3 . 146.12(17) yes
Cu2 . Gd1 . O3 . 82.70(15) yes
Cu1 . Gd1 . O3 . 38.66(15) yes
Cu3 . Gd1 . O3 . 101.17(18) yes
O5 . Gd1 . O3 . 175.0(2) yes
Cu4 . Gd1 . Cl4 . 124.07(9) yes
Cu2 . Gd1 . Cl4 . 123.28(9) yes
Cu1 . Gd1 . Cl4 . 122.97(9) yes
Cu3 . Gd1 . Cl4 . 123.09(9) yes
O5 . Gd1 . Cl4 . 88.24(19) yes
Cu4 . Gd1 . O6 . 99.32(17) yes
Cu2 . Gd1 . O6 . 38.14(16) yes
Cu1 . Gd1 . O6 . 81.99(17) yes
Cu3 . Gd1 . O6 . 145.67(16) yes
O5 . Gd1 . O6 . 87.4(3) yes
Cu4 . Gd1 . O2 . 30.09(16) yes
Cu2 . Gd1 . O2 . 87.46(15) yes
Cu1 . Gd1 . O2 . 88.56(17) yes
Cu3 . Gd1 . O2 . 31.46(14) yes
O5 . Gd1 . O2 . 67.0(2) yes
Cu4 . Gd1 . O1 . 86.49(17) yes
Cu2 . Gd1 . O1 . 31.13(16) yes
Cu1 . Gd1 . O1 . 31.36(16) yes
Cu3 . Gd1 . O1 . 87.90(17) yes
O5 . Gd1 . O1 . 115.3(2) yes
O4 . Gd1 . O3 . 86.8(3) yes
O4 . Gd1 . Cl4 . 86.86(18) yes
O3 . Gd1 . Cl4 . 87.13(18) yes
O4 . Gd1 . O6 . 174.6(2) yes
O3 . Gd1 . O6 . 94.2(2) yes
Cl4 . Gd1 . O6 . 87.87(17) yes
O4 . Gd1 . O2 . 69.7(2) yes
O3 . Gd1 . O2 . 116.4(2) yes
Cl4 . Gd1 . O2 . 144.63(19) yes
O6 . Gd1 . O2 . 114.4(2) yes
O4 . Gd1 . O1 . 116.4(2) yes
O3 . Gd1 . O1 . 69.7(2) yes
Cl4 . Gd1 . O1 . 145.0(2) yes
O6 . Gd1 . O1 . 68.9(2) yes
O2 . Gd1 . O1 . 70.3(2) yes
Cu10 2_756 Cu9 . Gd3 . 63.66(4) yes
Cu10 2_756 Cu9 . O21 . 96.7(2) yes
Gd3 . Cu9 . O21 . 43.5(2) yes
Cu10 2_756 Cu9 . O19 . 96.6(2) yes
Gd3 . Cu9 . O19 . 107.3(2) yes
O21 . Cu9 . O19 . 133.3(3) yes
Cu10 2_756 Cu9 . N13 . 151.0(3) yes
Gd3 . Cu9 . N13 . 136.9(2) yes
O21 . Cu9 . N13 . 94.8(3) yes
O19 . Cu9 . N13 . 94.7(4) yes
Cu10 2_756 Cu9 . O17 . 35.3(2) yes
Gd3 . Cu9 . O17 . 40.00(18) yes
O21 . Cu9 . O17 . 83.1(3) yes
O19 . Cu9 . O17 . 82.7(3) yes
N13 . Cu9 . O17 . 173.8(4) yes
Cu10 2_756 Cu9 . Cl7 . 50.56(9) yes
Gd3 . Cu9 . Cl7 . 105.19(10) yes
O21 . Cu9 . Cl7 . 111.7(3) yes
O19 . Cu9 . Cl7 . 111.3(2) yes
N13 . Cu9 . Cl7 . 100.4(3) yes
O17 . Cu9 . Cl7 . 85.8(2) yes
Gd3 2_756 Cu10 . Cu9 2_756 61.70(3) yes
Gd3 2_756 Cu10 . Cl7 2_756 105.11(9) yes
Cu9 2_756 Cu10 . Cl7 2_756 52.53(9) yes
Gd3 2_756 Cu10 . O20 . 105.00(18) yes
Cu9 2_756 Cu10 . O20 . 94.2(2) yes
Cl7 2_756 Cu10 . O20 . 111.0(2) yes
Gd3 2_756 Cu10 . O18 . 44.2(2) yes
Cu9 2_756 Cu10 . O18 . 95.4(2) yes
Cl7 2_756 Cu10 . O18 . 110.8(2) yes
O20 . Cu10 . O18 . 133.6(3) yes
Gd3 2_756 Cu10 . N14 . 137.7(3) yes
Cu9 2_756 Cu10 . N14 . 151.7(3) yes
Cl7 2_756 Cu10 . N14 . 99.2(3) yes
O20 . Cu10 . N14 . 97.7(3) yes
O18 . Cu10 . N14 . 94.9(3) yes
Gd3 2_756 Cu10 . O22 . 97.12(14) yes
Cu9 2_756 Cu10 . O22 . 155.44(17) yes
Cl7 2_756 Cu10 . O22 . 151.9(2) yes
O20 . Cu10 . O22 . 78.8(3) yes
O18 . Cu10 . O22 . 74.0(2) yes
Gd3 2_756 Cu10 . O17 2_756 39.08(18) yes
Cu9 2_756 Cu10 . O17 2_756 33.8(2) yes
Cl7 2_756 Cu10 . O17 2_756 86.3(2) yes
O20 . Cu10 . O17 2_756 80.5(3) yes
O18 . Cu10 . O17 2_756 82.8(3) yes
N14 . Cu10 . O22 . 52.8(3) yes
N14 . Cu10 . O17 2_756 174.5(4) yes
O22 . Cu10 . O17 2_756 121.7(3) yes
O23 . Cu12 . O22 . 74.3(3) yes
O23 . Cu12 . N15 . 92.3(3) yes
O22 . Cu12 . N15 . 162.2(4) yes
O23 . Cu12 . N16 . 164.0(4) yes
O22 . Cu12 . N16 . 94.2(3) yes
N15 . Cu12 . N16 . 96.5(4) yes
O23 . Cu12 . O18 . 111.9(3) yes
O22 . Cu12 . O18 . 74.3(3) yes
N15 . Cu12 . O18 . 100.9(3) yes
N16 . Cu12 . O18 . 53.4(3) yes
O23 . Cu12 . Gd3 2_756 89.6(2) yes
O22 . Cu12 . Gd3 2_756 91.0(2) yes
N15 . Cu12 . Gd3 2_756 77.0(3) yes
N16 . Cu12 . Gd3 2_756 79.5(3) yes
O18 . Cu12 . Gd3 2_756 33.51(16) yes
O23 . Cu12 . Cu11 . 37.3(2) yes
O22 . Cu12 . Cu11 . 37.0(2) yes
N15 . Cu12 . Cu11 . 129.1(3) yes
N16 . Cu12 . Cu11 . 130.7(2) yes
O18 . Cu12 . Cu11 . 95.08(14) yes
O23 . Cu12 . Cl9 . 93.9(3) yes
O22 . Cu12 . Cl9 . 92.7(2) yes
N15 . Cu12 . Cl9 . 99.9(3) yes
N16 . Cu12 . Cl9 . 97.7(3) yes
O18 . Cu12 . Cl9 . 146.0(2) yes
Gd3 2_756 Cu12 . Cu11 . 92.12(4) yes
Gd3 2_756 Cu12 . Cl9 . 175.47(10) yes
Cu11 . Cu12 . Cl9 . 92.40(10) yes
Cu12 . Cu11 . O24 . 89.36(16) yes
Cu12 . Cu11 . O23 . 37.3(2) yes
O24 . Cu11 . O23 . 92.9(3) yes
Cu12 . Cu11 . O22 . 37.18(19) yes
O24 . Cu11 . O22 . 88.9(3) yes
O23 . Cu11 . O22 . 74.4(3) yes
Cu12 . Cu11 . N17 . 132.6(3) yes
O24 . Cu11 . N17 . 97.2(3) yes
O23 . Cu11 . N17 . 165.8(3) yes
O22 . Cu11 . N17 . 95.8(3) yes
Cu12 . Cu11 . N18 . 129.4(2) yes
O24 . Cu11 . N18 . 100.5(3) yes
O23 . Cu11 . N18 . 92.3(3) yes
O22 . Cu11 . N18 . 164.2(3) yes
N17 . Cu11 . N18 . 95.6(4) yes
Cu12 . Cu11 . O20 . 99.89(14) yes
O24 . Cu11 . O20 . 145.6(2) yes
O23 . Cu11 . O20 . 114.5(2) yes
O22 . Cu11 . O20 . 79.6(3) yes
N17 . Cu11 . O20 . 52.7(3) yes
N18 . Cu11 . O20 . 98.9(3) yes
Cu9 . Cl7 . Cu10 2_756 76.91(11) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 27/01/11 at 17:01:09
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 1,X'S) H ( 1,X'S)
RIDE C ( 2,X'S) H ( 2,X'S)
RIDE C ( 3,X'S) H ( 3,X'S)
RIDE C ( 4,X'S) H ( 4,X'S)
RIDE C ( 6,X'S) H ( 6,X'S)
RIDE C ( 7,X'S) H ( 7,X'S)
RIDE C ( 8,X'S) H ( 8,X'S)
RIDE C ( 9,X'S) H ( 9,X'S)
RIDE C ( 11,X'S) H ( 11,X'S)
RIDE C ( 12,X'S) H ( 12,X'S)
RIDE C ( 13,X'S) H ( 13,X'S)
RIDE C ( 14,X'S) H ( 14,X'S)
RIDE C ( 16,X'S) H ( 16,X'S)
RIDE C ( 17,X'S) H ( 17,X'S)
RIDE C ( 18,X'S) H ( 18,X'S)
RIDE C ( 19,X'S) H ( 19,X'S)
RIDE C ( 21,X'S) H ( 21,X'S)
RIDE C ( 22,X'S) H ( 22,X'S)
RIDE C ( 23,X'S) H ( 23,X'S)
RIDE C ( 24,X'S) H ( 24,X'S)
RIDE C ( 26,X'S) H ( 26,X'S)
RIDE C ( 27,X'S) H ( 27,X'S)
RIDE C ( 28,X'S) H ( 28,X'S)
RIDE C ( 29,X'S) H ( 29,X'S)
RIDE C ( 31,X'S) H ( 31,X'S)
RIDE C ( 32,X'S) H ( 32,X'S)
RIDE C ( 33,X'S) H ( 33,X'S)
RIDE C ( 34,X'S) H ( 34,X'S)
RIDE C ( 36,X'S) H ( 36,X'S)
RIDE C ( 37,X'S) H ( 37,X'S)
RIDE C ( 38,X'S) H ( 38,X'S)
RIDE C ( 39,X'S) H ( 39,X'S)
RIDE C ( 41,X'S) H ( 41,X'S)
RIDE C ( 42,X'S) H ( 42,X'S)
RIDE C ( 43,X'S) H ( 43,X'S)
RIDE C ( 44,X'S) H ( 44,X'S)
RIDE C ( 46,X'S) H ( 46,X'S)
RIDE C ( 47,X'S) H ( 47,X'S)
RIDE C ( 48,X'S) H ( 48,X'S)
RIDE C ( 49,X'S) H ( 49,X'S)
RIDE C ( 51,X'S) H ( 51,X'S)
RIDE C ( 52,X'S) H ( 52,X'S)
RIDE C ( 53,X'S) H ( 53,X'S)
RIDE C ( 54,X'S) H ( 54,X'S)
RIDE C ( 56,X'S) H ( 56,X'S)
RIDE C ( 57,X'S) H ( 57,X'S)
RIDE C ( 58,X'S) H ( 58,X'S)
RIDE C ( 59,X'S) H ( 59,X'S)
RIDE C ( 61,X'S) H ( 61,X'S)
RIDE C ( 62,X'S) H ( 62,X'S)
RIDE C ( 63,X'S) H ( 63,X'S)
RIDE C ( 64,X'S) H ( 64,X'S)
RIDE C ( 66,X'S) H ( 66,X'S)
RIDE C ( 67,X'S) H ( 67,X'S)
RIDE C ( 68,X'S) H ( 68,X'S)
RIDE C ( 69,X'S) H ( 69,X'S)
RIDE C ( 71,X'S) H ( 71,X'S)
RIDE C ( 72,X'S) H ( 72,X'S)
RIDE C ( 73,X'S) H ( 73,X'S)
RIDE C ( 74,X'S) H ( 74,X'S)
RIDE C ( 76,X'S) H ( 76,X'S)
RIDE C ( 77,X'S) H ( 77,X'S)
RIDE C ( 78,X'S) H ( 78,X'S)
RIDE C ( 79,X'S) H ( 79,X'S)
RIDE C ( 81,X'S) H ( 81,X'S)
RIDE C ( 82,X'S) H ( 82,X'S)
RIDE C ( 83,X'S) H ( 83,X'S)
RIDE C ( 84,X'S) H ( 84,X'S)
RIDE C ( 86,X'S) H ( 86,X'S)
RIDE C ( 87,X'S) H ( 87,X'S)
RIDE C ( 88,X'S) H ( 88,X'S)
RIDE C ( 89,X'S) H ( 89,X'S)
RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S)
RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S)
RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S)
END
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.040 -0.049 -0.045 4598 557 ' '
_platon_squeeze_details          
;
;

# Attachment 'CuTb-revised.cif'

data_CuTb
_database_code_depnum_ccdc_archive 'CCDC 803520'
#TrackingRef 'CuTb-revised.cif'

_audit_creation_date             11-02-01
_audit_creation_method           CRYSTALS_ver_14.11

_oxford_structure_analysis_title sad
_chemical_name_systematic        ?
_chemical_melting_point          ?

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (Görbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

Görbitz, 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
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   16.717(3)
_cell_length_b                   19.241(4)
_cell_length_c                   45.634(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.53(3)
_cell_angle_gamma                90
_cell_volume                     14583(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Tb -0.1723 4.1537 25.8976 2.2426 18.2185 0.1961 14.3167 12.6648 2.9535 115.3620
3.5822 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            6

# Given Formula = C115 Cl7 Cu12 O2 Tb3
# Dc = 1.32 Fooo = 6528.00 Mu = 33.05 M = 2900.76
# Found Formula = C90 H78 Cl9 Cu12 N18 O24 Tb3
# Dc = 1.53 FOOO = 6528.00 Mu = 33.65 M = 3354.12

_chemical_formula_sum            'C60 H70.6 Cl6 Cu8 N12 O25.3 Tb2'
_chemical_formula_moiety         'C60 H52 Cl6 Cu8 N12 O16 Tb2,(H2 O)9.3'
_chemical_compound_source        ?
_chemical_formula_weight         2403.60

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.100

_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             7086
_exptl_absorpt_coefficient_mu    3.365

# Sheldrick geometric approximatio 0.76 0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.85
# For a Kappa CCD, set Tmin to 1.0 and
# Tmax to the ratio of max:min frame scales in scale_all.log
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            100517
_reflns_number_total             25626
_diffrn_reflns_av_R_equivalents  0.089
# Number of reflections without Friedels Law is 25626
# Number of reflections with Friedels Law is 25626
# Theoretical number of reflections is about 28494

_diffrn_reflns_theta_min         0.898
_diffrn_reflns_theta_max         25.944
_diffrn_measured_fraction_theta_max 0.899

_diffrn_reflns_theta_full        25.944
_diffrn_measured_fraction_theta_full 0.899

_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       56
_reflns_limit_h_min              -20
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              0
_reflns_limit_l_max              56

_oxford_diffrn_Wilson_B_factor   3.52
_oxford_diffrn_Wilson_scale      106.40

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -3.13
_refine_diff_density_max         2.25

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         25509
_refine_ls_number_restraints     6
_refine_ls_number_parameters     1406
_oxford_refine_ls_R_factor_ref   0.1081
_refine_ls_wR_factor_ref         0.1817
_refine_ls_goodness_of_fit_ref   1.0283
_refine_ls_shift/su_max          0.0021767
_refine_ls_shift/su_mean         0.0000348

# The values computed from all data
_oxford_reflns_number_all        25509
_refine_ls_R_factor_all          0.1081
_refine_ls_wR_factor_all         0.1817

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                14273
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_gt          0.1227

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
26.5 33.1 10.8
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.55210(11) -0.06927(9) 0.22825(4) 0.0436 1.0000 Uani . . . . . .
Cu2 Cu 0.48045(11) -0.04690(9) 0.28571(3) 0.0440 1.0000 Uani . . . . . .
Cu3 Cu 0.51772(11) 0.16981(9) 0.20589(3) 0.0424 1.0000 Uani . . . . . .
Cu4 Cu 0.44829(11) 0.19208(9) 0.26386(4) 0.0461 1.0000 Uani . . . . . .
Cu5 Cu 0.50467(12) 0.01585(9) 0.14922(4) 0.0487 1.0000 Uani . . . . . .
Cu6 Cu 0.67497(12) 0.04488(10) 0.18404(4) 0.0499 1.0000 Uani . . . . . .
Cu7 Cu 0.31356(11) 0.08045(10) 0.30548(4) 0.0506 1.0000 Uani . . . . . .
Cu8 Cu 0.48292(12) 0.10216(10) 0.34217(4) 0.0493 1.0000 Uani . . . . . .
Cu9 Cu 0.86332(11) -0.01407(10) 0.53065(4) 0.0486 1.0000 Uani . . . . . .
Cu10 Cu 1.00623(12) 0.12490(9) 0.46787(4) 0.0490 1.0000 Uani . . . . . .
Cu11 Cu 0.78300(12) 0.11907(10) 0.47184(4) 0.0499 1.0000 Uani . . . . . .
Cu12 Cu 0.87308(12) 0.19164(10) 0.52808(4) 0.0519 1.0000 Uani . . . . . .
Tb1 Tb 0.39497(4) 0.04360(3) 0.226046(13) 0.0354 1.0000 Uani . . . . . .
Tb2 Tb 0.60309(4) 0.07886(3) 0.265813(13) 0.0370 1.0000 Uani . . . . . .
Tb3 Tb 0.94257(4) -0.04331(4) 0.467225(13) 0.0385 1.0000 Uani . . . . . .
Cl1 Cl 0.5182(3) -0.1559(2) 0.26420(9) 0.0595 1.0000 Uani . . . . . .
Cl2 Cl 0.4874(3) 0.27879(19) 0.22871(9) 0.0585 1.0000 Uani . . . . . .
Cl3 Cl 0.7497(3) 0.1028(2) 0.29275(10) 0.0683 1.0000 Uani . . . . . .
Cl4 Cl 0.2487(3) 0.0182(2) 0.19981(11) 0.0754 1.0000 Uani . . . . . .
Cl5 Cl 0.5580(3) -0.0032(2) 0.10020(9) 0.0759 1.0000 Uani . . . . . .
Cl6 Cl 0.4256(4) 0.1197(3) 0.39054(10) 0.0858 1.0000 Uani . . . . . .
Cl7 Cl 0.8714(4) -0.1232(3) 0.55703(13) 0.0939 1.0000 Uani . . . . . .
Cl8 Cl 0.8600(3) -0.1036(2) 0.42164(9) 0.0716 1.0000 Uani . . . . . .
Cl9 Cl 0.7677(3) 0.2847(3) 0.52925(11) 0.0840 1.0000 Uani . . . . . .
C1 C 0.6126(11) -0.1986(8) 0.2037(4) 0.0677 1.0000 Uani . . . . . .
C2 C 0.6344(12) -0.2377(10) 0.1828(5) 0.0839 1.0000 Uani . . . . . .
C3 C 0.6458(15) -0.2074(10) 0.1549(5) 0.0961 1.0000 Uani . . . . . .
C4 C 0.6342(11) -0.1368(10) 0.1522(4) 0.0687 1.0000 Uani . . . . . .
C5 C 0.6108(10) -0.0998(8) 0.1757(3) 0.0530 1.0000 Uani . . . . . .
C6 C 0.5510(11) 0.2720(7) 0.1605(3) 0.0578 1.0000 Uani . . . . . .
C7 C 0.5760(13) 0.2923(10) 0.1346(4) 0.0806 1.0000 Uani . . . . . .
C8 C 0.6021(14) 0.2429(10) 0.1170(4) 0.0808 1.0000 Uani . . . . . .
C9 C 0.6021(13) 0.1734(10) 0.1248(4) 0.0786 1.0000 Uani . . . . . .
C10 C 0.5779(10) 0.1574(8) 0.1520(3) 0.0510 1.0000 Uani . . . . . .
C11 C 0.3999(11) 0.3208(10) 0.2903(4) 0.0655 1.0000 Uani . . . . . .
C12 C 0.3703(13) 0.3635(11) 0.3102(5) 0.0833 1.0000 Uani . . . . . .
C13 C 0.3509(14) 0.3274(13) 0.3358(5) 0.1025 1.0000 Uani . . . . . .
C14 C 0.3585(12) 0.2577(10) 0.3401(4) 0.0760 1.0000 Uani . . . . . .
C15 C 0.3833(10) 0.2218(9) 0.3157(4) 0.0577 1.0000 Uani . . . . . .
C16 C 0.4441(12) -0.1511(9) 0.3293(4) 0.0738 1.0000 Uani . . . . . .
C17 C 0.4068(16) -0.1746(11) 0.3523(5) 0.0992 1.0000 Uani . . . . . .
C18 C 0.3620(15) -0.1281(12) 0.3668(4) 0.0889 1.0000 Uani . . . . . .
C19 C 0.3624(14) -0.0590(11) 0.3598(4) 0.0859 1.0000 Uani . . . . . .
C20 C 0.4039(10) -0.0378(9) 0.3364(3) 0.0555 1.0000 Uani . . . . . .
C21 C 0.4091(11) -0.1059(9) 0.1261(4) 0.0708 1.0000 Uani . . . . . .
C22 C 0.3657(13) -0.1660(12) 0.1284(5) 0.0943 1.0000 Uani . . . . . .
C23 C 0.3534(12) -0.1895(11) 0.1563(4) 0.0821 1.0000 Uani . . . . . .
C24 C 0.3764(11) -0.1487(8) 0.1809(3) 0.0603 1.0000 Uani . . . . . .
C25 C 0.4176(9) -0.0882(8) 0.1771(3) 0.0514 1.0000 Uani . . . . . .
C26 C 0.3761(13) 0.0828(10) 0.1087(4) 0.0783 1.0000 Uani . . . . . .
C27 C 0.3080(12) 0.1168(11) 0.1020(4) 0.0747 1.0000 Uani . . . . . .
C28 C 0.2755(12) 0.1529(11) 0.1224(5) 0.0819 1.0000 Uani . . . . . .
C29 C 0.3121(11) 0.1527(9) 0.1513(4) 0.0683 1.0000 Uani . . . . . .
C30 C 0.3819(10) 0.1136(8) 0.1578(4) 0.0569 1.0000 Uani . . . . . .
C31 C 0.8291(10) -0.0289(11) 0.2025(4) 0.0737 1.0000 Uani . . . . . .
C32 C 0.8828(13) -0.0629(13) 0.2205(7) 0.1063 1.0000 Uani . . . . . .
C33 C 0.8594(15) -0.0829(13) 0.2484(7) 0.1078 1.0000 Uani . . . . . .
C34 C 0.7865(11) -0.0678(9) 0.2553(5) 0.0729 1.0000 Uani . . . . . .
C35 C 0.7317(9) -0.0301(8) 0.2353(4) 0.0539 1.0000 Uani . . . . . .
C36 C 0.7964(13) 0.1592(11) 0.1816(6) 0.0989 1.0000 Uani . . . . . .
C37 C 0.8319(14) 0.2187(13) 0.1897(5) 0.1045 1.0000 Uani . . . . . .
C38 C 0.7964(14) 0.2577(11) 0.2121(5) 0.0929 1.0000 Uani . . . . . .
C39 C 0.7335(11) 0.2316(10) 0.2248(4) 0.0698 1.0000 Uani . . . . . .
C40 C 0.7001(8) 0.1671(6) 0.2153(3) 0.0423 1.0000 Uani . . . . . .
C41 C 0.5682(10) 0.2270(9) 0.3664(3) 0.0598 1.0000 Uani . . . . . .
C42 C 0.6121(11) 0.2853(8) 0.3662(4) 0.0680 1.0000 Uani . . . . . .
C43 C 0.6408(12) 0.3050(9) 0.3398(4) 0.0713 1.0000 Uani . . . . . .
C44 C 0.6245(10) 0.2659(8) 0.3157(4) 0.0590 1.0000 Uani . . . . . .
C45 C 0.5792(9) 0.2065(7) 0.3169(3) 0.0487 1.0000 Uani . . . . . .
C46 C 0.5983(11) 0.0201(10) 0.3839(3) 0.0674 1.0000 Uani . . . . . .
C47 C 0.6574(14) -0.0247(10) 0.3911(4) 0.0868 1.0000 Uani . . . . . .
C48 C 0.6926(13) -0.0576(12) 0.3702(4) 0.0872 1.0000 Uani . . . . . .
C49 C 0.6675(11) -0.0461(10) 0.3404(4) 0.0714 1.0000 Uani . . . . . .
C50 C 0.6053(9) 0.0007(8) 0.3340(3) 0.0500 1.0000 Uani . . . . . .
C51 C 0.1644(12) 0.1597(11) 0.2870(4) 0.0800 1.0000 Uani . . . . . .
C52 C 0.1154(13) 0.1950(13) 0.2671(6) 0.1006 1.0000 Uani . . . . . .
C53 C 0.1404(14) 0.2109(11) 0.2388(6) 0.0948 1.0000 Uani . . . . . .
C54 C 0.2135(12) 0.1930(10) 0.2333(4) 0.0770 1.0000 Uani . . . . . .
C55 C 0.2668(9) 0.1569(7) 0.2544(3) 0.0473 1.0000 Uani . . . . . .
C56 C 0.1878(12) -0.0288(11) 0.3021(3) 0.0760 1.0000 Uani . . . . . .
C57 C 0.1577(13) -0.0933(11) 0.2961(4) 0.0812 1.0000 Uani . . . . . .
C58 C 0.2007(13) -0.1362(10) 0.2786(4) 0.0826 1.0000 Uani . . . . . .
C59 C 0.2669(11) -0.1120(10) 0.2682(3) 0.0631 1.0000 Uani . . . . . .
C60 C 0.2954(8) -0.0447(8) 0.2754(3) 0.0429 1.0000 Uani . . . . . .
C61 C 0.7113(11) -0.0118(11) 0.5579(4) 0.0693 1.0000 Uani . . . . . .
C62 C 0.6422(10) 0.0169(11) 0.5651(4) 0.0648 1.0000 Uani . . . . . .
C63 C 0.6244(10) 0.0854(12) 0.5563(4) 0.0757 1.0000 Uani . . . . . .
C64 C 0.6732(10) 0.1210(10) 0.5408(4) 0.0643 1.0000 Uani . . . . . .
C65 C 0.7431(9) 0.0879(8) 0.5321(3) 0.0482 1.0000 Uani . . . . . .
C66 C 0.9967(14) 0.2571(9) 0.4367(4) 0.0859 1.0000 Uani . . . . . .
C67 C 0.9636(16) 0.3214(12) 0.4305(6) 0.1249 1.0000 Uani . . . . . .
C68 C 0.8948(16) 0.3428(12) 0.4421(5) 0.1048 1.0000 Uani . . . . . .
C69 C 0.8628(13) 0.3008(11) 0.4611(4) 0.0803 1.0000 Uani . . . . . .
C70 C 0.8967(11) 0.2326(8) 0.4662(3) 0.0576 1.0000 Uani . . . . . .
C71 C 0.8588(12) 0.1972(10) 0.5920(3) 0.0686 1.0000 Uani . . . . . .
C72 C 0.8576(15) 0.1706(11) 0.6199(4) 0.0921 1.0000 Uani . . . . . .
C73 C 0.8856(15) 0.1055(11) 0.6257(4) 0.0905 1.0000 Uani . . . . . .
C74 C 0.9171(11) 0.0679(10) 0.6038(4) 0.0685 1.0000 Uani . . . . . .
C75 C 0.9135(10) 0.0963(8) 0.5761(3) 0.0491 1.0000 Uani . . . . . .
C76 C 0.9759(14) 0.3137(10) 0.5427(4) 0.0798 1.0000 Uani . . . . . .
C77 C 1.0465(14) 0.3517(11) 0.5438(5) 0.0860 1.0000 Uani . . . . . .
C78 C 1.1136(16) 0.3211(11) 0.5334(6) 0.1099 1.0000 Uani . . . . . .
C79 C 1.1101(11) 0.2569(9) 0.5244(5) 0.0741 1.0000 Uani . . . . . .
C80 C 1.0383(10) 0.2195(8) 0.5229(3) 0.0532 1.0000 Uani . . . . . .
C81 C 0.7439(10) 0.1482(9) 0.4070(4) 0.0627 1.0000 Uani . . . . . .
C82 C 0.7541(11) 0.1397(9) 0.3784(3) 0.0637 1.0000 Uani . . . . . .
C83 C 0.8236(11) 0.1053(9) 0.3713(3) 0.0642 1.0000 Uani . . . . . .
C84 C 0.8773(11) 0.0795(9) 0.3937(3) 0.0668 1.0000 Uani . . . . . .
C85 C 0.8633(9) 0.0879(7) 0.4223(3) 0.0425 1.0000 Uani . . . . . .
C86 C 0.6252(11) 0.0470(11) 0.4633(4) 0.0736 1.0000 Uani . . . . . .
C87 C 0.5763(14) -0.0067(15) 0.4647(6) 0.1092 1.0000 Uani . . . . . .
C88 C 0.6062(15) -0.0741(14) 0.4731(6) 0.1176 1.0000 Uani . . . . . .
C89 C 0.6915(11) -0.0789(11) 0.4788(4) 0.0806 1.0000 Uani . . . . . .
C90 C 0.7389(9) -0.0221(8) 0.4768(3) 0.0451 1.0000 Uani . . . . . .
O1 O 0.5089(5) -0.0039(5) 0.25132(18) 0.0387 1.0000 Uani . . . . . .
O2 O 0.4902(5) 0.1270(4) 0.23991(17) 0.0352 1.0000 Uani . . . . . .
O3 O 0.4428(6) -0.0485(5) 0.19980(19) 0.0434 1.0000 Uani . . . . . .
O4 O 0.4177(6) 0.1103(5) 0.18562(19) 0.0444 1.0000 Uani . . . . . .
O5 O 0.3377(6) 0.1368(5) 0.2500(2) 0.0459 1.0000 Uani . . . . . .
O6 O 0.3602(5) -0.0211(5) 0.26605(19) 0.0425 1.0000 Uani . . . . . .
O7 O 0.6599(6) -0.0143(5) 0.2414(2) 0.0446 1.0000 Uani . . . . . .
O8 O 0.6389(6) 0.1416(5) 0.22563(19) 0.0442 1.0000 Uani . . . . . .
O9 O 0.5557(6) 0.1677(5) 0.29378(19) 0.0450 1.0000 Uani . . . . . .
O10 O 0.5732(6) 0.0136(5) 0.30641(19) 0.0462 1.0000 Uani . . . . . .
O11 O 0.5977(6) -0.0309(5) 0.17357(19) 0.0445 1.0000 Uani . . . . . .
O12 O 0.5819(6) 0.0922(5) 0.1621(2) 0.0511 1.0000 Uani . . . . . .
O13 O 0.3930(6) 0.1527(5) 0.3178(2) 0.0530 1.0000 Uani . . . . . .
O14 O 0.4039(6) 0.0282(6) 0.3276(2) 0.0544 1.0000 Uani . . . . . .
O15 O 0.7306(13) 0.0229(9) 0.1344(4) 0.1544 1.0000 Uani . U . . . .
O16 O 0.2488(13) 0.1015(9) 0.3540(4) 0.1546 1.0000 Uani . U . . . .
O17 O 0.9607(5) -0.0378(5) 0.51702(17) 0.0412 1.0000 Uani . . . . . .
O18 O 1.0327(6) 0.1540(5) 0.5131(2) 0.0510 1.0000 Uani . . . . . .
O19 O 0.9396(6) 0.0624(5) 0.55374(18) 0.0493 1.0000 Uani . . . . . .
O20 O 0.9132(6) 0.0644(5) 0.4446(2) 0.0527 1.0000 Uani . . . . . .
O21 O 0.8174(6) -0.0234(5) 0.48514(19) 0.0474 1.0000 Uani . . . . . .
O22 O 0.8657(6) 0.1877(5) 0.48406(19) 0.0459 1.0000 Uani . . . . . .
O23 O 0.7934(6) 0.1170(5) 0.5157(2) 0.0508 1.0000 Uani . . . . . .
O24 O 0.6758(11) 0.2154(9) 0.4718(4) 0.1345 1.0000 Uani . . . . . .
N1 N 0.5980(7) -0.1294(6) 0.2004(3) 0.0479 1.0000 Uani . . . . . .
N2 N 0.5524(8) 0.2045(6) 0.1698(2) 0.0477 1.0000 Uani . . . . . .
N3 N 0.4046(8) 0.2517(6) 0.2918(2) 0.0489 1.0000 Uani . . . . . .
N4 N 0.4411(8) -0.0831(7) 0.3209(3) 0.0518 1.0000 Uani . . . . . .
N5 N 0.4348(7) -0.0668(6) 0.1505(2) 0.0432 1.0000 Uani . . . . . .
N6 N 0.4144(8) 0.0785(7) 0.1371(2) 0.0545 1.0000 Uani . . . . . .
N7 N 0.7541(7) -0.0127(7) 0.2088(3) 0.0546 1.0000 Uani . . . . . .
N8 N 0.7318(8) 0.1315(7) 0.1946(3) 0.0541 1.0000 Uani . . . . . .
N9 N 0.5523(7) 0.1861(6) 0.3430(2) 0.0453 1.0000 Uani . . . . . .
N10 N 0.5692(8) 0.0357(7) 0.3548(2) 0.0530 1.0000 Uani . . . . . .
N11 N 0.2412(8) 0.1410(7) 0.2807(3) 0.0565 1.0000 Uani . . . . . .
N12 N 0.2574(8) -0.0050(7) 0.2926(3) 0.0539 1.0000 Uani . . . . . .
N13 N 0.7636(7) 0.0227(7) 0.5418(2) 0.0506 1.0000 Uani . . . . . .
N14 N 0.9644(9) 0.2140(7) 0.4544(3) 0.0602 1.0000 Uani . . . . . .
N15 N 0.8841(9) 0.1593(8) 0.5708(3) 0.0611 1.0000 Uani . . . . . .
N16 N 0.9721(9) 0.2471(7) 0.5318(3) 0.0569 1.0000 Uani . . . . . .
N17 N 0.7957(8) 0.1207(7) 0.4295(3) 0.0547 1.0000 Uani . . . . . .
N18 N 0.7070(8) 0.0417(8) 0.4693(3) 0.0597 1.0000 Uani . . . . . .
H1 H 0.6057 -0.2200 0.2216 0.0769 1.0000 Uiso R . . . . .
H2 H 0.6449 -0.2848 0.1855 0.0910 1.0000 Uiso R . . . . .
H3 H 0.6583 -0.2337 0.1387 0.0950 1.0000 Uiso R . . . . .
H4 H 0.6438 -0.1139 0.1348 0.0821 1.0000 Uiso R . . . . .
H6 H 0.5336 0.3053 0.1730 0.0849 1.0000 Uiso R . . . . .
H7 H 0.5760 0.3392 0.1295 0.0880 1.0000 Uiso R . . . . .
H8 H 0.6161 0.2555 0.0985 0.1010 1.0000 Uiso R . . . . .
H9 H 0.6181 0.1391 0.1123 0.0930 1.0000 Uiso R . . . . .
H11 H 0.4151 0.3433 0.2736 0.0850 1.0000 Uiso R . . . . .
H12 H 0.3638 0.4114 0.3080 0.1060 1.0000 Uiso R . . . . .
H13 H 0.3325 0.3529 0.3510 0.0971 1.0000 Uiso R . . . . .
H14 H 0.3452 0.2345 0.3569 0.0949 1.0000 Uiso R . . . . .
H16 H 0.4721 -0.1822 0.3184 0.0920 1.0000 Uiso R . . . . .
H17 H 0.4112 -0.2211 0.3581 0.1079 1.0000 Uiso R . . . . .
H18 H 0.3307 -0.1437 0.3812 0.1130 1.0000 Uiso R . . . . .
H19 H 0.3356 -0.0268 0.3706 0.0929 1.0000 Uiso R . . . . .
H21 H 0.4171 -0.0895 0.1075 0.0768 1.0000 Uiso R . . . . .
H22 H 0.3488 -0.1919 0.1115 0.0860 1.0000 Uiso R . . . . .
H23 H 0.3306 -0.2332 0.1584 0.0820 1.0000 Uiso R . . . . .
H24 H 0.3651 -0.1636 0.1996 0.0699 1.0000 Uiso R . . . . .
H26 H 0.3988 0.0592 0.0938 0.0860 1.0000 Uiso R . . . . .
H27 H 0.2833 0.1201 0.0826 0.0941 1.0000 Uiso R . . . . .
H28 H 0.2270 0.1776 0.1182 0.0920 1.0000 Uiso R . . . . .
H29 H 0.2905 0.1766 0.1664 0.0829 1.0000 Uiso R . . . . .
H31 H 0.8424 -0.0148 0.1841 0.1049 1.0000 Uiso R . . . . .
H32 H 0.9334 -0.0731 0.2146 0.1219 1.0000 Uiso R . . . . .
H33 H 0.8961 -0.1090 0.2609 0.1219 1.0000 Uiso R . . . . .
H34 H 0.7726 -0.0818 0.2737 0.1019 1.0000 Uiso R . . . . .
H36 H 0.8157 0.1349 0.1661 0.1180 1.0000 Uiso R . . . . .
H37 H 0.8750 0.2366 0.1806 0.1460 1.0000 Uiso R . . . . .
H38 H 0.8180 0.3009 0.2181 0.1060 1.0000 Uiso R . . . . .
H39 H 0.7128 0.2553 0.2401 0.0829 1.0000 Uiso R . . . . .
H41 H 0.5481 0.2140 0.3840 0.0790 1.0000 Uiso R . . . . .
H42 H 0.6223 0.3129 0.3831 0.0949 1.0000 Uiso R . . . . .
H43 H 0.6721 0.3450 0.3392 0.0859 1.0000 Uiso R . . . . .
H44 H 0.6437 0.2789 0.2980 0.0790 1.0000 Uiso R . . . . .
H46 H 0.5748 0.0435 0.3987 0.0949 1.0000 Uiso R . . . . .
H47 H 0.6746 -0.0336 0.4109 0.1080 1.0000 Uiso R . . . . .
H48 H 0.7343 -0.0894 0.3751 0.1069 1.0000 Uiso R . . . . .
H49 H 0.6900 -0.0701 0.3257 0.0900 1.0000 Uiso R . . . . .
H51 H 0.1473 0.1492 0.3052 0.0920 1.0000 Uiso R . . . . .
H52 H 0.0637 0.2071 0.2714 0.0969 1.0000 Uiso R . . . . .
H53 H 0.1070 0.2375 0.2253 0.1040 1.0000 Uiso R . . . . .
H54 H 0.2304 0.2039 0.2150 0.0820 1.0000 Uiso R . . . . .
H56 H 0.1607 -0.0008 0.3144 0.0950 1.0000 Uiso R . . . . .
H57 H 0.1094 -0.1085 0.3025 0.0940 1.0000 Uiso R . . . . .
H58 H 0.1821 -0.1809 0.2738 0.0910 1.0000 Uiso R . . . . .
H59 H 0.2940 -0.1395 0.2556 0.0799 1.0000 Uiso R . . . . .
H61 H 0.7253 -0.0561 0.5650 0.0749 1.0000 Uiso R . . . . .
H62 H 0.6072 -0.0081 0.5757 0.0900 1.0000 Uiso R . . . . .
H63 H 0.5780 0.1067 0.5618 0.0829 1.0000 Uiso R . . . . .
H64 H 0.6612 0.1663 0.5345 0.0780 1.0000 Uiso R . . . . .
H66 H 1.0422 0.2428 0.4280 0.0949 1.0000 Uiso R . . . . .
H67 H 0.9871 0.3515 0.4179 0.1010 1.0000 Uiso R . . . . .
H68 H 0.8712 0.3861 0.4376 0.1110 1.0000 Uiso R . . . . .
H69 H 0.8170 0.3147 0.4699 0.0899 1.0000 Uiso R . . . . .
H71 H 0.8390 0.2419 0.5881 0.0900 1.0000 Uiso R . . . . .
H72 H 0.8381 0.1974 0.6345 0.0899 1.0000 Uiso R . . . . .
H73 H 0.8845 0.0861 0.6445 0.1000 1.0000 Uiso R . . . . .
H74 H 0.9374 0.0232 0.6074 0.0829 1.0000 Uiso R . . . . .
H76 H 0.9290 0.3333 0.5487 0.0929 1.0000 Uiso R . . . . .
H77 H 1.0480 0.3971 0.5508 0.1020 1.0000 Uiso R . . . . .
H78 H 1.1617 0.3464 0.5342 0.0961 1.0000 Uiso R . . . . .
H79 H 1.1565 0.2367 0.5182 0.0830 1.0000 Uiso R . . . . .
H81 H 0.6981 0.1725 0.4116 0.0830 1.0000 Uiso R . . . . .
H82 H 0.7174 0.1585 0.3632 0.0889 1.0000 Uiso R . . . . .
H83 H 0.8334 0.0988 0.3517 0.0938 1.0000 Uiso R . . . . .
H84 H 0.9257 0.0583 0.3897 0.0840 1.0000 Uiso R . . . . .
H86 H 0.6025 0.0897 0.4573 0.0880 1.0000 Uiso R . . . . .
H87 H 0.5200 -0.0009 0.4613 0.1070 1.0000 Uiso R . . . . .
H88 H 0.5734 -0.1130 0.4745 0.1110 1.0000 Uiso R . . . . .
H89 H 0.7146 -0.1215 0.4847 0.0949 1.0000 Uiso R . . . . .
H151 H 0.6966 -0.0026 0.1253 0.1320 1.0000 Uiso R . . . . .
H152 H 0.7734 0.0090 0.1286 0.1319 1.0000 Uiso R . . . . .
H161 H 0.2862 0.1167 0.3659 0.1300 1.0000 Uiso R . . . . .
H162 H 0.2068 0.1077 0.3621 0.1299 1.0000 Uiso R . . . . .
H241 H 0.6273 0.2256 0.4685 0.1260 1.0000 Uiso R . . . . .
H242 H 0.6959 0.2454 0.4832 0.1260 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       88(19)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.09335(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.30(2) yes
C1 . N1 . 1.359(18) yes
C1 . H1 . 0.932 no
C2 . C3 . 1.44(3) yes
C2 . H2 . 0.929 no
C3 . C4 . 1.38(3) yes
C3 . H3 . 0.936 no
C4 . C5 . 1.38(2) yes
C4 . H4 . 0.936 no
C5 . N1 . 1.301(19) yes
C5 . O11 . 1.345(17) yes
C6 . C7 . 1.36(2) yes
C6 . N2 . 1.366(18) yes
C6 . H6 . 0.930 no
C7 . C8 . 1.35(3) yes
C7 . H7 . 0.930 no
C8 . C9 . 1.38(2) yes
C8 . H8 . 0.934 no
C9 . C10 . 1.39(2) yes
C9 . H9 . 0.931 no
C10 . N2 . 1.320(19) yes
C10 . O12 . 1.335(17) yes
C11 . C12 . 1.36(2) yes
C11 . N3 . 1.33(2) yes
C11 . H11 . 0.935 no
C12 . C13 . 1.43(3) yes
C12 . H12 . 0.931 no
C13 . C14 . 1.36(3) yes
C13 . H13 . 0.933 no
C14 . C15 . 1.41(2) yes
C14 . H14 . 0.935 no
C15 . N3 . 1.32(2) yes
C15 . O13 . 1.343(19) yes
C16 . C17 . 1.36(3) yes
C16 . N4 . 1.36(2) yes
C16 . H16 . 0.934 no
C17 . C18 . 1.38(3) yes
C17 . H17 . 0.933 no
C18 . C19 . 1.37(3) yes
C18 . H18 . 0.934 no
C19 . C20 . 1.40(2) yes
C19 . H19 . 0.935 no
C20 . N4 . 1.32(2) yes
C20 . O14 . 1.330(18) yes
C21 . C22 . 1.37(3) yes
C21 . N5 . 1.371(17) yes
C21 . H21 . 0.934 no
C22 . C23 . 1.39(3) yes
C22 . H22 . 0.934 no
C23 . C24 . 1.39(2) yes
C23 . H23 . 0.933 no
C24 . C25 . 1.37(2) yes
C24 . H24 . 0.938 no
C25 . N5 . 1.342(18) yes
C25 . O3 . 1.316(17) yes
C26 . C27 . 1.32(3) yes
C26 . N6 . 1.382(18) yes
C26 . H26 . 0.934 no
C27 . C28 . 1.33(3) yes
C27 . H27 . 0.936 no
C28 . C29 . 1.39(2) yes
C28 . H28 . 0.940 no
C29 . C30 . 1.39(2) yes
C29 . H29 . 0.934 no
C30 . N6 . 1.33(2) yes
C30 . O4 . 1.343(17) yes
C31 . C32 . 1.32(3) yes
C31 . N7 . 1.353(19) yes
C31 . H31 . 0.934 no
C32 . C33 . 1.43(3) yes
C32 . H32 . 0.936 no
C33 . C34 . 1.33(3) yes
C33 . H33 . 0.935 no
C34 . C35 . 1.42(2) yes
C34 . H34 . 0.935 no
C35 . N7 . 1.35(2) yes
C35 . O7 . 1.297(16) yes
C36 . C37 . 1.32(3) yes
C36 . N8 . 1.39(2) yes
C36 . H36 . 0.934 no
C37 . C38 . 1.45(3) yes
C37 . H37 . 0.938 no
C38 . C39 . 1.35(3) yes
C38 . H38 . 0.935 no
C39 . C40 . 1.41(2) yes
C39 . H39 . 0.934 no
C40 . N8 . 1.327(18) yes
C40 . O8 . 1.273(16) yes
C41 . C42 . 1.34(2) yes
C41 . N9 . 1.329(18) yes
C41 . H41 . 0.938 no
C42 . C43 . 1.40(2) yes
C42 . H42 . 0.936 no
C43 . C44 . 1.34(2) yes
C43 . H43 . 0.932 no
C44 . C45 . 1.38(2) yes
C44 . H44 . 0.934 no
C45 . N9 . 1.376(18) yes
C45 . O9 . 1.314(16) yes
C46 . C47 . 1.32(3) yes
C46 . N10 . 1.395(18) yes
C46 . H46 . 0.934 no
C47 . C48 . 1.33(3) yes
C47 . H47 . 0.935 no
C48 . C49 . 1.39(2) yes
C48 . H48 . 0.937 no
C49 . C50 . 1.38(2) yes
C49 . H49 . 0.930 no
C50 . N10 . 1.360(19) yes
C50 . O10 . 1.335(15) yes
C51 . C52 . 1.34(3) yes
C51 . N11 . 1.39(2) yes
C51 . H51 . 0.932 no
C52 . C53 . 1.44(3) yes
C52 . H52 . 0.937 no
C53 . C54 . 1.32(3) yes
C53 . H53 . 0.934 no
C54 . C55 . 1.42(2) yes
C54 . H54 . 0.935 no
C55 . N11 . 1.352(19) yes
C55 . O5 . 1.283(17) yes
C56 . C57 . 1.36(2) yes
C56 . N12 . 1.37(2) yes
C56 . H56 . 0.931 no
C57 . C58 . 1.40(3) yes
C57 . H57 . 0.935 no
C58 . C59 . 1.34(2) yes
C58 . H58 . 0.931 no
C59 . C60 . 1.41(2) yes
C59 . H59 . 0.933 no
C60 . N12 . 1.310(18) yes
C60 . O6 . 1.291(15) yes
C61 . C62 . 1.35(2) yes
C61 . N13 . 1.38(2) yes
C61 . H61 . 0.933 no
C62 . C63 . 1.40(3) yes
C62 . H62 . 0.933 no
C63 . C64 . 1.33(2) yes
C63 . H63 . 0.936 no
C64 . C65 . 1.43(2) yes
C64 . H64 . 0.933 no
C65 . N13 . 1.361(19) yes
C65 . O23 . 1.313(16) yes
C66 . C67 . 1.37(3) yes
C66 . N14 . 1.32(2) yes
C66 . H66 . 0.939 no
C67 . C68 . 1.38(3) yes
C67 . H67 . 0.934 no
C68 . C69 . 1.34(3) yes
C68 . H68 . 0.935 no
C69 . C70 . 1.44(2) yes
C69 . H69 . 0.942 no
C70 . N14 . 1.35(2) yes
C70 . O22 . 1.332(18) yes
C71 . C72 . 1.38(2) yes
C71 . N15 . 1.316(19) yes
C71 . H71 . 0.931 no
C72 . C73 . 1.35(3) yes
C72 . H72 . 0.931 no
C73 . C74 . 1.39(2) yes
C73 . H73 . 0.938 no
C74 . C75 . 1.373(19) yes
C74 . H74 . 0.932 no
C75 . N15 . 1.320(19) yes
C75 . O19 . 1.324(15) yes
C75 . Cu12 . 2.878(14) yes
C76 . C77 . 1.39(3) yes
C76 . N16 . 1.37(2) yes
C76 . H76 . 0.937 no
C77 . C78 . 1.40(3) yes
C77 . H77 . 0.930 no
C78 . C79 . 1.30(2) yes
C78 . H78 . 0.938 no
C79 . C80 . 1.39(2) yes
C79 . H79 . 0.940 no
C80 . N16 . 1.33(2) yes
C80 . O18 . 1.336(18) yes
C81 . C82 . 1.35(2) yes
C81 . N17 . 1.373(18) yes
C81 . H81 . 0.940 no
C82 . C83 . 1.41(2) yes
C82 . H82 . 0.942 no
C83 . C84 . 1.37(2) yes
C83 . H83 . 0.936 no
C84 . C85 . 1.36(2) yes
C84 . H84 . 0.942 no
C85 . N17 . 1.367(18) yes
C85 . O20 . 1.320(14) yes
C86 . C87 . 1.32(3) yes
C86 . N18 . 1.37(2) yes
C86 . H86 . 0.933 no
C87 . C88 . 1.43(3) yes
C87 . H87 . 0.943 no
C88 . C89 . 1.42(3) yes
C88 . H88 . 0.934 no
C89 . C90 . 1.36(2) yes
C89 . H89 . 0.931 no
C90 . N18 . 1.367(19) yes
C90 . O21 . 1.325(16) yes
N13 . Cu9 . 1.931(13) yes
N14 . Cu10 . 1.925(13) yes
N15 . Cu12 . 2.037(13) yes
N16 . Cu12 . 1.960(14) yes
N17 . Cu11 . 1.966(12) yes
N18 . Cu11 . 1.951(14) yes
O17 . Tb3 2_756 2.303(9) yes
O17 . Cu10 2_756 1.872(9) yes
O17 . Tb3 . 2.261(8) yes
O17 . Cu9 . 1.864(10) yes
O18 . Tb3 2_756 2.330(10) yes
O18 . Cu10 . 2.136(9) yes
O19 . Tb3 2_756 2.315(10) yes
O19 . Cu9 . 2.144(10) yes
O20 . Tb3 . 2.343(9) yes
O20 . Cu10 . 2.129(10) yes
O20 . Cu11 . 2.830(11) yes
O21 . Tb3 . 2.363(10) yes
O21 . Cu9 . 2.139(9) yes
O21 . Cu11 . 2.852(10) yes
O22 . Cu10 . 2.815(10) yes
O22 . Cu12 . 2.000(9) yes
O22 . Cu11 . 1.947(10) yes
O23 . Cu9 . 2.830(10) yes
O23 . Cu12 . 1.996(10) yes
O23 . Cu11 . 1.990(9) yes
O24 . Cu11 . 2.58(2) yes
O24 . H242 . 0.825 no
O24 . H241 . 0.831 no
Tb3 . Tb3 2_756 3.7557(15) yes
Tb3 . Cu10 2_756 3.3755(19) yes
Tb3 . Cu9 . 3.365(2) yes
Tb3 . Cl8 . 2.631(4) yes
Cl1 . Cu1 . 2.451(4) yes
Cl1 . Cu2 . 2.430(4) yes
Cl2 . Cu3 . 2.420(4) yes
Cl2 . Cu4 . 2.454(4) yes
Cl3 . Tb2 . 2.654(4) yes
Cl4 . Tb1 . 2.643(4) yes
Cl5 . Cu5 . 2.527(5) yes
Cl6 . Cu8 . 2.527(5) yes
N1 . Cu1 . 1.941(13) yes
N2 . Cu3 . 1.925(11) yes
N3 . Cu4 . 1.919(12) yes
N4 . Cu2 . 1.932(12) yes
N5 . Cu5 . 1.979(11) yes
N6 . Cu5 . 1.961(13) yes
N7 . Cu6 . 1.979(13) yes
N8 . Cu6 . 1.951(13) yes
N9 . Cu8 . 1.987(12) yes
N10 . Cu8 . 1.965(13) yes
N11 . Cu7 . 1.948(13) yes
N12 . Cu7 . 1.950(13) yes
O1 . Cu1 . 1.839(9) yes
O1 . Cu2 . 1.882(8) yes
O1 . Tb2 . 2.284(9) yes
O1 . Tb1 . 2.301(9) yes
O2 . Cu3 . 1.861(8) yes
O2 . Cu4 . 1.851(9) yes
O2 . Tb2 . 2.305(8) yes
O2 . Tb1 . 2.298(9) yes
O3 . Cu1 . 2.154(9) yes
O3 . Tb1 . 2.332(9) yes
O4 . Cu3 . 2.148(9) yes
O4 . Tb1 . 2.314(8) yes
O5 . Cu4 . 2.164(10) yes
O5 . Cu7 . 2.824(10) yes
O5 . Tb1 . 2.361(9) yes
O6 . Cu2 . 2.164(9) yes
O6 . Cu7 . 2.826(10) yes
O6 . Tb1 . 2.337(8) yes
O7 . Cu1 . 2.117(10) yes
O7 . Tb2 . 2.366(9) yes
O8 . Cu3 . 2.190(10) yes
O8 . Cu6 . 2.772(10) yes
O8 . Tb2 . 2.329(9) yes
O9 . Cu4 . 2.180(9) yes
O9 . Tb2 . 2.326(9) yes
O10 . Cu2 . 2.078(10) yes
O10 . Tb2 . 2.339(9) yes
O11 . Cu1 . 2.790(9) yes
O11 . Cu5 . 2.018(10) yes
O11 . Cu6 . 1.971(9) yes
O12 . Cu3 . 2.804(10) yes
O12 . Cu5 . 1.999(10) yes
O12 . Cu6 . 1.975(10) yes
O13 . Cu4 . 2.829(10) yes
O13 . Cu7 . 1.960(10) yes
O13 . Cu8 . 2.015(11) yes
O14 . Cu2 . 2.815(11) yes
O14 . Cu7 . 1.991(11) yes
O14 . Cu8 . 2.004(10) yes
O15 . Cu6 . 2.58(2) yes
O15 . H151 . 0.827 no
O15 . H152 . 0.835 no
O16 . Cu7 . 2.61(2) yes
O16 . H162 . 0.839 no
O16 . H161 . 0.831 no
Cu1 . Cu2 . 3.035(3) yes
Cu1 . Cu6 . 3.749(3) yes
Cu1 . Tb2 . 3.3846(19) yes
Cu1 . Tb1 . 3.4009(19) yes
Cu2 . Cu7 . 3.895(3) yes
Cu2 . Cu8 . 3.852(3) yes
Cu2 . Tb2 . 3.3625(19) yes
Cu2 . Tb1 . 3.4063(18) yes
Cu3 . Cu4 . 3.038(3) yes
Cu3 . Cu6 . 3.779(3) yes
Cu3 . Tb2 . 3.4190(19) yes
Cu3 . Tb1 . 3.3739(19) yes
Cu4 . Cu7 . 3.777(3) yes
Cu4 . Tb2 . 3.376(2) yes
Cu4 . Tb1 . 3.4035(19) yes
Cu5 . Cu6 . 3.149(3) yes
Cu7 . Cu8 . 3.149(3) yes
Cu9 . Cu10 2_756 3.045(3) yes
Cu9 . Cu11 . 3.841(3) yes
Cu9 . Cl7 . 2.416(5) yes
Cu10 . Cl7 2_756 2.451(5) yes
Cu12 . Cu11 . 3.151(3) yes
Cu12 . Cl9 . 2.516(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 123.1(18) yes
C2 . C1 . H1 . 117.4 no
N1 . C1 . H1 . 119.5 no
C1 . C2 . C3 . 119.7(17) yes
C1 . C2 . H2 . 122.2 no
C3 . C2 . H2 . 118.0 no
C2 . C3 . C4 . 116.5(18) yes
C2 . C3 . H3 . 123.0 no
C4 . C3 . H3 . 120.4 no
C3 . C4 . C5 . 119.3(18) yes
C3 . C4 . H4 . 120.1 no
C5 . C4 . H4 . 120.5 no
C4 . C5 . N1 . 122.4(16) yes
C4 . C5 . O11 . 120.5(15) yes
N1 . C5 . O11 . 117.0(13) yes
C7 . C6 . N2 . 123.5(15) yes
C7 . C6 . H6 . 119.2 no
N2 . C6 . H6 . 117.2 no
C6 . C7 . C8 . 117.8(16) yes
C6 . C7 . H7 . 120.4 no
C8 . C7 . H7 . 121.8 no
C7 . C8 . C9 . 121.5(16) yes
C7 . C8 . H8 . 119.2 no
C9 . C8 . H8 . 119.2 no
C8 . C9 . C10 . 116.9(17) yes
C8 . C9 . H9 . 121.5 no
C10 . C9 . H9 . 121.7 no
C9 . C10 . N2 . 123.2(15) yes
C9 . C10 . O12 . 120.6(16) yes
N2 . C10 . O12 . 116.1(13) yes
C12 . C11 . N3 . 126.3(18) yes
C12 . C11 . H11 . 114.7 no
N3 . C11 . H11 . 118.9 no
C11 . C12 . C13 . 112.7(19) yes
C11 . C12 . H12 . 124.9 no
C13 . C12 . H12 . 122.4 no
C12 . C13 . C14 . 125(2) yes
C12 . C13 . H13 . 118.6 no
C14 . C13 . H13 . 116.4 no
C13 . C14 . C15 . 113.5(20) yes
C13 . C14 . H14 . 124.3 no
C15 . C14 . H14 . 122.1 no
C14 . C15 . N3 . 124.9(17) yes
C14 . C15 . O13 . 118.3(16) yes
N3 . C15 . O13 . 116.6(15) yes
C17 . C16 . N4 . 122(2) yes
C17 . C16 . H16 . 119.9 no
N4 . C16 . H16 . 118.0 no
C16 . C17 . C18 . 118.4(19) yes
C16 . C17 . H17 . 120.5 no
C18 . C17 . H17 . 121.1 no
C17 . C18 . C19 . 119.9(18) yes
C17 . C18 . H18 . 120.3 no
C19 . C18 . H18 . 119.7 no
C18 . C19 . C20 . 118.6(20) yes
C18 . C19 . H19 . 120.3 no
C20 . C19 . H19 . 121.0 no
C19 . C20 . N4 . 121.3(16) yes
C19 . C20 . O14 . 121.8(17) yes
N4 . C20 . O14 . 116.8(13) yes
C22 . C21 . N5 . 121.3(17) yes
C22 . C21 . H21 . 119.0 no
N5 . C21 . H21 . 119.4 no
C21 . C22 . C23 . 118.5(17) yes
C21 . C22 . H22 . 120.0 no
C23 . C22 . H22 . 121.3 no
C22 . C23 . C24 . 120.1(18) yes
C22 . C23 . H23 . 119.5 no
C24 . C23 . H23 . 120.4 no
C23 . C24 . C25 . 118.3(16) yes
C23 . C24 . H24 . 119.7 no
C25 . C24 . H24 . 121.9 no
C24 . C25 . N5 . 122.4(14) yes
C24 . C25 . O3 . 120.8(14) yes
N5 . C25 . O3 . 116.8(13) yes
C27 . C26 . N6 . 122.7(19) yes
C27 . C26 . H26 . 119.1 no
N6 . C26 . H26 . 118.2 no
C26 . C27 . C28 . 120.8(17) yes
C26 . C27 . H27 . 121.8 no
C28 . C27 . H27 . 117.2 no
C27 . C28 . C29 . 119.5(18) yes
C27 . C28 . H28 . 122.4 no
C29 . C28 . H28 . 118.1 no
C28 . C29 . C30 . 118.1(18) yes
C28 . C29 . H29 . 122.1 no
C30 . C29 . H29 . 119.7 no
C29 . C30 . N6 . 121.7(15) yes
C29 . C30 . O4 . 119.9(16) yes
N6 . C30 . O4 . 118.4(14) yes
C32 . C31 . N7 . 124(2) yes
C32 . C31 . H31 . 119.2 no
N7 . C31 . H31 . 116.4 no
C31 . C32 . C33 . 117(2) yes
C31 . C32 . H32 . 120.0 no
C33 . C32 . H32 . 123.1 no
C32 . C33 . C34 . 120(2) yes
C32 . C33 . H33 . 117.6 no
C34 . C33 . H33 . 121.9 no
C33 . C34 . C35 . 120(2) yes
C33 . C34 . H34 . 118.6 no
C35 . C34 . H34 . 121.0 no
C34 . C35 . N7 . 118.6(15) yes
C34 . C35 . O7 . 122.0(17) yes
N7 . C35 . O7 . 119.3(14) yes
C37 . C36 . N8 . 124(2) yes
C37 . C36 . H36 . 117.6 no
N8 . C36 . H36 . 118.6 no
C36 . C37 . C38 . 116.1(19) yes
C36 . C37 . H37 . 122.4 no
C38 . C37 . H37 . 121.3 no
C37 . C38 . C39 . 120.7(19) yes
C37 . C38 . H38 . 119.5 no
C39 . C38 . H38 . 119.8 no
C38 . C39 . C40 . 119.7(19) yes
C38 . C39 . H39 . 120.8 no
C40 . C39 . H39 . 119.5 no
C39 . C40 . N8 . 119.8(14) yes
C39 . C40 . O8 . 122.3(14) yes
N8 . C40 . O8 . 117.9(12) yes
C42 . C41 . N9 . 123.3(16) yes
C42 . C41 . H41 . 118.5 no
N9 . C41 . H41 . 118.2 no
C41 . C42 . C43 . 118.3(15) yes
C41 . C42 . H42 . 121.1 no
C43 . C42 . H42 . 120.5 no
C42 . C43 . C44 . 119.9(16) yes
C42 . C43 . H43 . 119.9 no
C44 . C43 . H43 . 120.2 no
C43 . C44 . C45 . 119.9(16) yes
C43 . C44 . H44 . 120.1 no
C45 . C44 . H44 . 120.0 no
C44 . C45 . N9 . 120.3(14) yes
C44 . C45 . O9 . 123.8(15) yes
N9 . C45 . O9 . 115.8(13) yes
C47 . C46 . N10 . 122.9(17) yes
C47 . C46 . H46 . 120.0 no
N10 . C46 . H46 . 117.1 no
C46 . C47 . C48 . 120.7(16) yes
C46 . C47 . H47 . 119.7 no
C48 . C47 . H47 . 119.6 no
C47 . C48 . C49 . 120.8(18) yes
C47 . C48 . H48 . 121.0 no
C49 . C48 . H48 . 118.2 no
C48 . C49 . C50 . 116.5(18) yes
C48 . C49 . H49 . 121.5 no
C50 . C49 . H49 . 121.9 no
C49 . C50 . N10 . 123.9(14) yes
C49 . C50 . O10 . 122.2(15) yes
N10 . C50 . O10 . 113.8(13) yes
C52 . C51 . N11 . 119.9(19) yes
C52 . C51 . H51 . 119.3 no
N11 . C51 . H51 . 120.8 no
C51 . C52 . C53 . 120.1(19) yes
C51 . C52 . H52 . 119.5 no
C53 . C52 . H52 . 120.3 no
C52 . C53 . C54 . 119.0(19) yes
C52 . C53 . H53 . 119.7 no
C54 . C53 . H53 . 121.0 no
C53 . C54 . C55 . 121.5(19) yes
C53 . C54 . H54 . 119.4 no
C55 . C54 . H54 . 119.1 no
C54 . C55 . N11 . 118.3(15) yes
C54 . C55 . O5 . 124.2(15) yes
N11 . C55 . O5 . 117.5(13) yes
C57 . C56 . N12 . 123.6(18) yes
C57 . C56 . H56 . 117.1 no
N12 . C56 . H56 . 119.2 no
C56 . C57 . C58 . 116.8(18) yes
C56 . C57 . H57 . 122.5 no
C58 . C57 . H57 . 120.6 no
C57 . C58 . C59 . 119.7(17) yes
C57 . C58 . H58 . 119.9 no
C59 . C58 . H58 . 120.4 no
C58 . C59 . C60 . 120.6(17) yes
C58 . C59 . H59 . 120.0 no
C60 . C59 . H59 . 119.3 no
C59 . C60 . N12 . 120.2(14) yes
C59 . C60 . O6 . 121.3(14) yes
N12 . C60 . O6 . 118.4(13) yes
C62 . C61 . N13 . 123.0(18) yes
C62 . C61 . H61 . 118.4 no
N13 . C61 . H61 . 118.6 no
C61 . C62 . C63 . 118.3(17) yes
C61 . C62 . H62 . 121.1 no
C63 . C62 . H62 . 120.6 no
C62 . C63 . C64 . 121.0(17) yes
C62 . C63 . H63 . 119.2 no
C64 . C63 . H63 . 119.8 no
C63 . C64 . C65 . 119.3(17) yes
C63 . C64 . H64 . 121.5 no
C65 . C64 . H64 . 119.0 no
C64 . C65 . N13 . 120.4(14) yes
C64 . C65 . O23 . 124.5(15) yes
N13 . C65 . O23 . 115.0(14) yes
C67 . C66 . N14 . 120.8(20) yes
C67 . C66 . H66 . 120.2 no
N14 . C66 . H66 . 119.0 no
C66 . C67 . C68 . 121.5(19) yes
C66 . C67 . H67 . 120.0 no
C68 . C67 . H67 . 118.6 no
C67 . C68 . C69 . 119(2) yes
C67 . C68 . H68 . 122.0 no
C69 . C68 . H68 . 119.4 no
C68 . C69 . C70 . 118(2) yes
C68 . C69 . H69 . 120.3 no
C70 . C69 . H69 . 121.1 no
C69 . C70 . N14 . 120.6(15) yes
C69 . C70 . O22 . 121.1(17) yes
N14 . C70 . O22 . 118.2(14) yes
C72 . C71 . N15 . 120.7(17) yes
C72 . C71 . H71 . 118.4 no
N15 . C71 . H71 . 120.8 no
C71 . C72 . C73 . 119.0(18) yes
C71 . C72 . H72 . 120.1 no
C73 . C72 . H72 . 120.9 no
C72 . C73 . C74 . 119.5(18) yes
C72 . C73 . H73 . 120.4 no
C74 . C73 . H73 . 120.1 no
C73 . C74 . C75 . 118.5(17) yes
C73 . C74 . H74 . 121.0 no
C75 . C74 . H74 . 120.4 no
C74 . C75 . N15 . 120.5(14) yes
C74 . C75 . O19 . 122.0(14) yes
N15 . C75 . O19 . 117.5(13) yes
C74 . C75 . Cu12 . 159.4(12) yes
N15 . C75 . Cu12 . 39.3(7) yes
O19 . C75 . Cu12 . 78.4(7) yes
C77 . C76 . N16 . 120.5(20) yes
C77 . C76 . H76 . 121.0 no
N16 . C76 . H76 . 118.4 no
C76 . C77 . C78 . 118.7(19) yes
C76 . C77 . H77 . 119.7 no
C78 . C77 . H77 . 121.5 no
C77 . C78 . C79 . 120(2) yes
C77 . C78 . H78 . 119.0 no
C79 . C78 . H78 . 121.0 no
C78 . C79 . C80 . 120.9(18) yes
C78 . C79 . H79 . 118.6 no
C80 . C79 . H79 . 120.5 no
C79 . C80 . N16 . 121.3(15) yes
C79 . C80 . O18 . 122.0(16) yes
N16 . C80 . O18 . 116.6(14) yes
C82 . C81 . N17 . 122.7(16) yes
C82 . C81 . H81 . 118.2 no
N17 . C81 . H81 . 119.0 no
C81 . C82 . C83 . 118.6(15) yes
C81 . C82 . H82 . 121.4 no
C83 . C82 . H82 . 119.9 no
C82 . C83 . C84 . 119.1(15) yes
C82 . C83 . H83 . 121.3 no
C84 . C83 . H83 . 119.6 no
C83 . C84 . C85 . 120.1(17) yes
C83 . C84 . H84 . 121.0 no
C85 . C84 . H84 . 118.8 no
C84 . C85 . N17 . 121.6(13) yes
C84 . C85 . O20 . 122.4(14) yes
N17 . C85 . O20 . 116.0(12) yes
C87 . C86 . N18 . 123(2) yes
C87 . C86 . H86 . 117.9 no
N18 . C86 . H86 . 119.2 no
C86 . C87 . C88 . 121(2) yes
C86 . C87 . H87 . 120.7 no
C88 . C87 . H87 . 117.7 no
C87 . C88 . C89 . 115(2) yes
C87 . C88 . H88 . 123.8 no
C89 . C88 . H88 . 121.2 no
C88 . C89 . C90 . 121.0(20) yes
C88 . C89 . H89 . 119.0 no
C90 . C89 . H89 . 120.0 no
C89 . C90 . N18 . 121.7(15) yes
C89 . C90 . O21 . 122.1(15) yes
N18 . C90 . O21 . 115.7(12) yes
C61 . N13 . C65 . 117.7(14) yes
C61 . N13 . Cu9 . 125.7(12) yes
C65 . N13 . Cu9 . 116.5(10) yes
C70 . N14 . C66 . 119.8(15) yes
C70 . N14 . Cu10 . 113.5(11) yes
C66 . N14 . Cu10 . 126.6(14) yes
C75 . N15 . C71 . 121.5(14) yes
C75 . N15 . Cu12 . 116.4(10) yes
C71 . N15 . Cu12 . 122.0(12) yes
C76 . N16 . C80 . 118.5(16) yes
C76 . N16 . Cu12 . 122.8(14) yes
C80 . N16 . Cu12 . 118.7(11) yes
C81 . N17 . C85 . 117.7(13) yes
C81 . N17 . Cu11 . 127.7(12) yes
C85 . N17 . Cu11 . 114.5(9) yes
C86 . N18 . C90 . 118.0(15) yes
C86 . N18 . Cu11 . 125.8(13) yes
C90 . N18 . Cu11 . 116.0(10) yes
Tb3 2_756 O17 . Cu10 2_756 108.9(4) yes
Tb3 2_756 O17 . Tb3 . 110.8(4) yes
Cu10 2_756 O17 . Tb3 . 109.2(4) yes
Tb3 2_756 O17 . Cu9 . 109.8(4) yes
Cu10 2_756 O17 . Cu9 . 109.2(4) yes
Tb3 . O17 . Cu9 . 109.0(4) yes
C80 . O18 . Tb3 2_756 137.0(8) yes
C80 . O18 . Cu10 . 124.6(8) yes
Tb3 2_756 O18 . Cu10 . 98.1(4) yes
C75 . O19 . Tb3 2_756 140.0(9) yes
C75 . O19 . Cu9 . 119.1(9) yes
Tb3 2_756 O19 . Cu9 . 100.1(4) yes
C85 . O20 . Tb3 . 136.5(9) yes
C85 . O20 . Cu10 . 124.0(9) yes
Tb3 . O20 . Cu10 . 99.1(3) yes
C85 . O20 . Cu11 . 76.2(8) yes
Tb3 . O20 . Cu11 . 105.5(4) yes
Cu10 . O20 . Cu11 . 97.6(4) yes
C90 . O21 . Tb3 . 142.3(8) yes
C90 . O21 . Cu9 . 120.8(9) yes
Tb3 . O21 . Cu9 . 96.6(4) yes
C90 . O21 . Cu11 . 75.6(8) yes
Tb3 . O21 . Cu11 . 104.3(3) yes
Cu9 . O21 . Cu11 . 99.6(4) yes
C70 . O22 . Cu10 . 73.9(9) yes
C70 . O22 . Cu12 . 127.3(9) yes
Cu10 . O22 . Cu12 . 108.8(4) yes
C70 . O22 . Cu11 . 125.2(9) yes
Cu10 . O22 . Cu11 . 102.7(4) yes
Cu12 . O22 . Cu11 . 105.9(4) yes
C65 . O23 . Cu9 . 75.9(8) yes
C65 . O23 . Cu12 . 126.6(9) yes
Cu9 . O23 . Cu12 . 109.2(4) yes
C65 . O23 . Cu11 . 126.4(9) yes
Cu9 . O23 . Cu11 . 104.3(4) yes
Cu12 . O23 . Cu11 . 104.4(5) yes
Cu11 . O24 . H242 . 105.7 no
Cu11 . O24 . H241 . 146.5 no
H242 . O24 . H241 . 105.5 no
Tb3 2_756 Tb3 . Cu10 2_756 56.76(4) yes
Tb3 2_756 Tb3 . O21 . 92.6(2) yes
Cu10 2_756 Tb3 . O21 . 85.3(2) yes
Tb3 2_756 Tb3 . O20 . 91.3(2) yes
Cu10 2_756 Tb3 . O20 . 144.9(2) yes
O21 . Tb3 . O20 . 81.9(4) yes
Tb3 2_756 Tb3 . O18 2_756 92.7(2) yes
Cu10 2_756 Tb3 . O18 2_756 38.8(2) yes
O21 . Tb3 . O18 2_756 98.1(4) yes
O20 . Tb3 . O18 2_756 176.1(3) yes
Tb3 2_756 Tb3 . O19 2_756 91.0(2) yes
Cu10 2_756 Tb3 . O19 2_756 98.4(2) yes
O21 . Tb3 . O19 2_756 175.9(3) yes
O20 . Tb3 . O19 2_756 95.9(4) yes
O18 2_756 Tb3 . O19 2_756 83.8(4) yes
Tb3 2_756 Tb3 . O17 2_756 34.3(2) yes
Cu10 2_756 Tb3 . O17 2_756 86.7(2) yes
O21 . Tb3 . O17 2_756 113.6(3) yes
O20 . Tb3 . O17 2_756 69.1(3) yes
O18 2_756 Tb3 . O17 2_756 114.3(3) yes
Tb3 2_756 Tb3 . O17 . 35.0(2) yes
Cu10 2_756 Tb3 . O17 . 31.6(2) yes
O21 . Tb3 . O17 . 70.6(3) yes
O20 . Tb3 . O17 . 113.6(3) yes
O18 2_756 Tb3 . O17 . 70.0(3) yes
Tb3 2_756 Tb3 . Cu9 . 57.06(4) yes
Cu10 2_756 Tb3 . Cu9 . 53.72(5) yes
O21 . Tb3 . Cu9 . 39.1(2) yes
O20 . Tb3 . Cu9 . 98.5(3) yes
O18 2_756 Tb3 . Cu9 . 83.8(2) yes
Tb3 2_756 Tb3 . Cl8 . 179.11(12) yes
Cu10 2_756 Tb3 . Cl8 . 123.15(12) yes
O21 . Tb3 . Cl8 . 86.5(2) yes
O20 . Tb3 . Cl8 . 88.6(3) yes
O18 2_756 Tb3 . Cl8 . 87.5(2) yes
O19 2_756 Tb3 . O17 2_756 68.7(3) yes
O19 2_756 Tb3 . O17 . 113.6(3) yes
O17 2_756 Tb3 . O17 . 69.2(4) yes
O19 2_756 Tb3 . Cu9 . 145.0(2) yes
O17 2_756 Tb3 . Cu9 . 87.1(2) yes
O17 . Tb3 . Cu9 . 31.6(2) yes
O19 2_756 Tb3 . Cl8 . 89.9(2) yes
O17 2_756 Tb3 . Cl8 . 146.3(2) yes
O17 . Tb3 . Cl8 . 144.4(3) yes
Cu9 . Tb3 . Cl8 . 122.10(12) yes
Cu1 . Cl1 . Cu2 . 76.90(12) yes
Cu3 . Cl2 . Cu4 . 77.09(12) yes
C1 . N1 . C5 . 118.8(15) yes
C1 . N1 . Cu1 . 126.2(12) yes
C5 . N1 . Cu1 . 114.9(10) yes
C6 . N2 . C10 . 117.0(12) yes
C6 . N2 . Cu3 . 127.0(10) yes
C10 . N2 . Cu3 . 116.0(10) yes
C11 . N3 . C15 . 117.2(14) yes
C11 . N3 . Cu4 . 125.8(11) yes
C15 . N3 . Cu4 . 116.7(11) yes
C16 . N4 . C20 . 119.1(14) yes
C16 . N4 . Cu2 . 125.1(12) yes
C20 . N4 . Cu2 . 115.6(10) yes
C21 . N5 . C25 . 119.1(13) yes
C21 . N5 . Cu5 . 123.2(11) yes
C25 . N5 . Cu5 . 117.5(9) yes
C26 . N6 . C30 . 117.0(15) yes
C26 . N6 . Cu5 . 124.1(12) yes
C30 . N6 . Cu5 . 118.5(10) yes
C31 . N7 . C35 . 119.4(15) yes
C31 . N7 . Cu6 . 125.7(13) yes
C35 . N7 . Cu6 . 114.5(10) yes
C36 . N8 . C40 . 119.8(14) yes
C36 . N8 . Cu6 . 126.9(12) yes
C40 . N8 . Cu6 . 113.2(10) yes
C45 . N9 . C41 . 118.2(13) yes
C45 . N9 . Cu8 . 117.6(9) yes
C41 . N9 . Cu8 . 123.9(11) yes
C46 . N10 . C50 . 115.1(14) yes
C46 . N10 . Cu8 . 125.7(12) yes
C50 . N10 . Cu8 . 119.1(9) yes
C51 . N11 . C55 . 121.2(15) yes
C51 . N11 . Cu7 . 124.0(12) yes
C55 . N11 . Cu7 . 114.3(10) yes
C56 . N12 . C60 . 118.9(14) yes
C56 . N12 . Cu7 . 125.8(11) yes
C60 . N12 . Cu7 . 115.0(10) yes
Cu1 . O1 . Cu2 . 109.3(4) yes
Cu1 . O1 . Tb2 . 109.9(4) yes
Cu2 . O1 . Tb2 . 107.2(4) yes
Cu1 . O1 . Tb1 . 109.9(4) yes
Cu2 . O1 . Tb1 . 108.6(4) yes
Tb2 . O1 . Tb1 . 111.8(4) yes
Cu3 . O2 . Cu4 . 109.9(4) yes
Cu3 . O2 . Tb2 . 109.9(4) yes
Cu4 . O2 . Tb2 . 108.2(4) yes
Cu3 . O2 . Tb1 . 108.0(4) yes
Cu4 . O2 . Tb1 . 109.8(4) yes
Tb2 . O2 . Tb1 . 111.2(3) yes
C25 . O3 . Cu1 . 122.7(9) yes
C25 . O3 . Tb1 . 138.3(9) yes
Cu1 . O3 . Tb1 . 98.5(3) yes
C30 . O4 . Cu3 . 128.5(9) yes
C30 . O4 . Tb1 . 133.3(9) yes
Cu3 . O4 . Tb1 . 98.2(3) yes
C55 . O5 . Cu4 . 125.5(8) yes
C55 . O5 . Cu7 . 75.4(8) yes
Cu4 . O5 . Cu7 . 97.6(3) yes
C55 . O5 . Tb1 . 137.0(9) yes
Cu4 . O5 . Tb1 . 97.5(4) yes
Cu7 . O5 . Tb1 . 103.3(3) yes
C60 . O6 . Cu2 . 123.9(8) yes
C60 . O6 . Cu7 . 74.3(8) yes
Cu2 . O6 . Cu7 . 101.8(3) yes
C60 . O6 . Tb1 . 137.6(8) yes
Cu2 . O6 . Tb1 . 98.3(3) yes
Cu7 . O6 . Tb1 . 103.9(3) yes
C35 . O7 . Cu1 . 127.0(9) yes
C35 . O7 . Tb2 . 135.1(9) yes
Cu1 . O7 . Tb2 . 97.9(4) yes
C40 . O8 . Cu3 . 119.8(8) yes
C40 . O8 . Cu6 . 76.1(8) yes
Cu3 . O8 . Cu6 . 98.5(3) yes
C40 . O8 . Tb2 . 141.3(9) yes
Cu3 . O8 . Tb2 . 98.3(4) yes
Cu6 . O8 . Tb2 . 106.7(3) yes
C45 . O9 . Cu4 . 122.0(8) yes
C45 . O9 . Tb2 . 140.2(9) yes
Cu4 . O9 . Tb2 . 97.0(3) yes
C50 . O10 . Cu2 . 121.6(9) yes
C50 . O10 . Tb2 . 138.4(9) yes
Cu2 . O10 . Tb2 . 99.0(3) yes
C5 . O11 . Cu1 . 74.5(8) yes
C5 . O11 . Cu5 . 126.1(9) yes
Cu1 . O11 . Cu5 . 109.8(4) yes
C5 . O11 . Cu6 . 127.9(9) yes
Cu1 . O11 . Cu6 . 102.5(3) yes
Cu5 . O11 . Cu6 . 104.3(4) yes
C10 . O12 . Cu3 . 74.7(8) yes
C10 . O12 . Cu5 . 125.8(9) yes
Cu3 . O12 . Cu5 . 108.3(4) yes
C10 . O12 . Cu6 . 127.8(10) yes
Cu3 . O12 . Cu6 . 103.1(4) yes
Cu5 . O12 . Cu6 . 104.8(4) yes
C15 . O13 . Cu4 . 73.9(9) yes
C15 . O13 . Cu7 . 127.6(10) yes
Cu4 . O13 . Cu7 . 102.6(4) yes
C15 . O13 . Cu8 . 126.4(9) yes
Cu4 . O13 . Cu8 . 108.2(4) yes
Cu7 . O13 . Cu8 . 104.8(5) yes
C20 . O14 . Cu2 . 74.5(9) yes
C20 . O14 . Cu7 . 127.4(10) yes
Cu2 . O14 . Cu7 . 107.0(4) yes
C20 . O14 . Cu8 . 126.9(9) yes
Cu2 . O14 . Cu8 . 104.9(4) yes
Cu7 . O14 . Cu8 . 104.0(5) yes
Cu6 . O15 . H151 . 104.0 no
Cu6 . O15 . H152 . 137.8 no
H151 . O15 . H152 . 102.3 no
Cu7 . O16 . H162 . 147.8 no
Cu7 . O16 . H161 . 104.6 no
H162 . O16 . H161 . 105.7 no
O3 . Cu1 . Cl1 . 106.5(3) yes
O3 . Cu1 . O7 . 135.6(4) yes
Cl1 . Cu1 . O7 . 113.9(3) yes
O3 . Cu1 . O11 . 73.2(3) yes
Cl1 . Cu1 . O11 . 152.4(2) yes
O7 . Cu1 . O11 . 79.1(3) yes
O3 . Cu1 . N1 . 95.0(4) yes
Cl1 . Cu1 . N1 . 99.9(4) yes
O7 . Cu1 . N1 . 95.5(4) yes
O11 . Cu1 . N1 . 53.4(4) yes
O3 . Cu1 . O1 . 81.8(4) yes
Cl1 . Cu1 . O1 . 86.9(3) yes
O7 . Cu1 . O1 . 82.7(4) yes
O11 . Cu1 . O1 . 119.8(3) yes
N1 . Cu1 . O1 . 173.1(4) yes
O3 . Cu1 . Cu2 . 95.9(2) yes
Cl1 . Cu1 . Cu2 . 51.25(11) yes
O7 . Cu1 . Cu2 . 95.3(3) yes
O11 . Cu1 . Cu2 . 155.5(2) yes
N1 . Cu1 . Cu2 . 151.0(4) yes
O3 . Cu1 . Cu6 . 92.6(3) yes
Cl1 . Cu1 . Cu6 . 160.31(13) yes
O7 . Cu1 . Cu6 . 50.1(3) yes
O11 . Cu1 . Cu6 . 30.87(19) yes
N1 . Cu1 . Cu6 . 73.5(4) yes
O3 . Cu1 . Tb2 . 107.3(3) yes
Cl1 . Cu1 . Tb2 . 107.34(12) yes
O7 . Cu1 . Tb2 . 43.8(3) yes
O11 . Cu1 . Tb2 . 98.72(19) yes
N1 . Cu1 . Tb2 . 137.6(4) yes
O3 . Cu1 . Tb1 . 42.7(2) yes
Cl1 . Cu1 . Tb1 . 102.58(11) yes
O7 . Cu1 . Tb1 . 108.6(3) yes
O11 . Cu1 . Tb1 . 95.4(2) yes
N1 . Cu1 . Tb1 . 136.3(4) yes
O1 . Cu1 . Cu2 . 35.8(3) yes
O1 . Cu1 . Cu6 . 100.5(3) yes
Cu2 . Cu1 . Cu6 . 132.54(7) yes
O1 . Cu1 . Tb2 . 39.4(3) yes
Cu2 . Cu1 . Tb2 . 62.90(5) yes
Cu6 . Cu1 . Tb2 . 69.96(5) yes
O1 . Cu1 . Tb1 . 39.5(3) yes
Cu2 . Cu1 . Tb1 . 63.61(5) yes
Cu6 . Cu1 . Tb1 . 94.51(5) yes
Tb2 . Cu1 . Tb1 . 68.06(4) yes
Cu1 . Cu2 . O6 . 96.5(2) yes
Cu1 . Cu2 . Cl1 . 51.85(10) yes
O6 . Cu2 . Cl1 . 107.6(3) yes
Cu1 . Cu2 . O10 . 97.2(3) yes
O6 . Cu2 . O10 . 132.1(4) yes
Cl1 . Cu2 . O10 . 116.9(3) yes
Cu1 . Cu2 . O14 . 156.0(2) yes
O6 . Cu2 . O14 . 72.0(3) yes
Cl1 . Cu2 . O14 . 151.2(2) yes
O10 . Cu2 . O14 . 77.1(3) yes
Cu1 . Cu2 . N4 . 150.6(4) yes
O6 . Cu2 . N4 . 92.2(5) yes
Cl1 . Cu2 . N4 . 98.8(4) yes
O10 . Cu2 . N4 . 97.6(4) yes
O14 . Cu2 . N4 . 53.0(4) yes
Cu1 . Cu2 . O1 . 34.9(3) yes
O6 . Cu2 . O1 . 82.2(4) yes
Cl1 . Cu2 . O1 . 86.6(3) yes
O10 . Cu2 . O1 . 83.5(4) yes
O14 . Cu2 . O1 . 121.2(3) yes
Cu1 . Cu2 . Cu7 . 130.75(7) yes
O6 . Cu2 . Cu7 . 45.2(3) yes
Cl1 . Cu2 . Cu7 . 149.59(13) yes
O10 . Cu2 . Cu7 . 93.4(3) yes
O14 . Cu2 . Cu7 . 29.3(2) yes
Cu1 . Cu2 . Cu8 . 135.09(7) yes
O6 . Cu2 . Cu8 . 92.6(3) yes
Cl1 . Cu2 . Cu8 . 158.35(12) yes
O10 . Cu2 . Cu8 . 47.8(3) yes
O14 . Cu2 . Cu8 . 30.2(2) yes
Cu1 . Cu2 . Tb2 . 63.64(5) yes
O6 . Cu2 . Tb2 . 106.8(2) yes
Cl1 . Cu2 . Tb2 . 108.53(11) yes
O10 . Cu2 . Tb2 . 43.4(2) yes
O14 . Cu2 . Tb2 . 98.8(2) yes
Cu1 . Cu2 . Tb1 . 63.43(5) yes
O6 . Cu2 . Tb1 . 42.8(2) yes
Cl1 . Cu2 . Tb1 . 102.89(11) yes
O10 . Cu2 . Tb1 . 107.5(2) yes
O14 . Cu2 . Tb1 . 95.7(2) yes
N4 . Cu2 . O1 . 173.3(5) yes
N4 . Cu2 . Cu7 . 73.4(4) yes
O1 . Cu2 . Cu7 . 99.9(3) yes
N4 . Cu2 . Cu8 . 72.1(4) yes
O1 . Cu2 . Cu8 . 104.3(3) yes
Cu7 . Cu2 . Cu8 . 47.96(5) yes
N4 . Cu2 . Tb2 . 139.4(4) yes
O1 . Cu2 . Tb2 . 40.5(3) yes
Cu7 . Cu2 . Tb2 . 94.86(5) yes
Cu8 . Cu2 . Tb2 . 71.61(5) yes
N4 . Cu2 . Tb1 . 134.2(4) yes
O1 . Cu2 . Tb1 . 39.8(3) yes
Cu7 . Cu2 . Tb1 . 67.49(5) yes
Cu8 . Cu2 . Tb1 . 97.22(6) yes
Tb2 . Cu2 . Tb1 . 68.25(4) yes
O8 . Cu3 . O4 . 133.1(4) yes
O8 . Cu3 . Cl2 . 105.5(3) yes
O4 . Cu3 . Cl2 . 117.2(3) yes
O8 . Cu3 . O12 . 75.5(3) yes
O4 . Cu3 . O12 . 75.6(3) yes
Cl2 . Cu3 . O12 . 152.1(2) yes
O8 . Cu3 . N2 . 94.8(4) yes
O4 . Cu3 . N2 . 96.4(4) yes
Cl2 . Cu3 . N2 . 99.5(4) yes
O12 . Cu3 . N2 . 53.0(4) yes
O8 . Cu3 . O2 . 81.5(3) yes
O4 . Cu3 . O2 . 82.5(3) yes
Cl2 . Cu3 . O2 . 86.6(3) yes
O12 . Cu3 . O2 . 120.7(3) yes
N2 . Cu3 . O2 . 173.6(5) yes
O8 . Cu3 . Cu4 . 96.0(3) yes
O4 . Cu3 . Cu4 . 95.4(3) yes
Cl2 . Cu3 . Cu4 . 51.95(10) yes
O12 . Cu3 . Cu4 . 155.6(2) yes
N2 . Cu3 . Cu4 . 151.3(4) yes
O8 . Cu3 . Cu6 . 46.5(3) yes
O4 . Cu3 . Cu6 . 94.5(3) yes
Cl2 . Cu3 . Cu6 . 148.27(13) yes
O12 . Cu3 . Cu6 . 30.6(2) yes
N2 . Cu3 . Cu6 . 73.1(4) yes
O8 . Cu3 . Tb2 . 42.4(2) yes
O4 . Cu3 . Tb2 . 107.8(2) yes
Cl2 . Cu3 . Tb2 . 100.84(11) yes
O12 . Cu3 . Tb2 . 98.0(2) yes
N2 . Cu3 . Tb2 . 136.3(4) yes
O8 . Cu3 . Tb1 . 105.8(2) yes
O4 . Cu3 . Tb1 . 42.7(2) yes
Cl2 . Cu3 . Tb1 . 110.04(11) yes
O12 . Cu3 . Tb1 . 96.0(2) yes
N2 . Cu3 . Tb1 . 137.2(4) yes
O2 . Cu3 . Cu4 . 35.0(3) yes
O2 . Cu3 . Cu6 . 100.6(3) yes
Cu4 . Cu3 . Cu6 . 131.74(7) yes
O2 . Cu3 . Tb2 . 39.3(3) yes
Cu4 . Cu3 . Tb2 . 62.73(5) yes
Cu6 . Cu3 . Tb2 . 69.25(5) yes
O2 . Cu3 . Tb1 . 40.4(3) yes
Cu4 . Cu3 . Tb1 . 63.87(5) yes
Cu6 . Cu3 . Tb1 . 94.42(5) yes
Tb2 . Cu3 . Tb1 . 67.98(4) yes
Cu3 . Cu4 . O9 . 98.4(3) yes
Cu3 . Cu4 . O5 . 94.3(3) yes
O9 . Cu4 . O5 . 133.8(4) yes
Cu3 . Cu4 . Cl2 . 50.96(10) yes
O9 . Cu4 . Cl2 . 107.1(3) yes
O5 . Cu4 . Cl2 . 115.2(3) yes
Cu3 . Cu4 . O13 . 156.2(2) yes
O9 . Cu4 . O13 . 74.0(3) yes
O5 . Cu4 . O13 . 76.6(3) yes
Cl2 . Cu4 . O13 . 152.7(2) yes
Cu3 . Cu4 . N3 . 151.0(4) yes
O9 . Cu4 . N3 . 93.5(4) yes
O5 . Cu4 . N3 . 96.3(4) yes
Cl2 . Cu4 . N3 . 100.2(4) yes
O13 . Cu4 . N3 . 52.8(4) yes
Cu3 . Cu4 . O2 . 35.2(3) yes
O9 . Cu4 . O2 . 83.4(3) yes
O5 . Cu4 . O2 . 82.2(4) yes
Cl2 . Cu4 . O2 . 85.8(3) yes
O13 . Cu4 . O2 . 121.0(3) yes
Cu3 . Cu4 . Cu7 . 131.79(7) yes
O9 . Cu4 . Cu7 . 93.3(3) yes
O5 . Cu4 . Cu7 . 47.8(3) yes
Cl2 . Cu4 . Cu7 . 159.03(13) yes
O13 . Cu4 . Cu7 . 30.4(2) yes
Cu3 . Cu4 . Tb2 . 64.17(5) yes
O9 . Cu4 . Tb2 . 43.1(2) yes
O5 . Cu4 . Tb2 . 108.5(3) yes
Cl2 . Cu4 . Tb2 . 101.27(11) yes
O13 . Cu4 . Tb2 . 97.4(2) yes
Cu3 . Cu4 . Tb1 . 62.87(5) yes
O9 . Cu4 . Tb1 . 106.6(3) yes
O5 . Cu4 . Tb1 . 43.5(2) yes
Cl2 . Cu4 . Tb1 . 108.26(11) yes
O13 . Cu4 . Tb1 . 97.1(2) yes
N3 . Cu4 . O2 . 173.8(4) yes
N3 . Cu4 . Cu7 . 73.3(4) yes
O2 . Cu4 . Cu7 . 101.5(3) yes
N3 . Cu4 . Tb2 . 135.8(4) yes
O2 . Cu4 . Tb2 . 40.4(2) yes
Cu7 . Cu4 . Tb2 . 96.83(6) yes
N3 . Cu4 . Tb1 . 137.8(4) yes
O2 . Cu4 . Tb1 . 39.5(3) yes
Cu7 . Cu4 . Tb1 . 68.95(5) yes
Tb2 . Cu4 . Tb1 . 68.13(4) yes
Cl5 . Cu5 . O11 . 95.5(3) yes
Cl5 . Cu5 . O12 . 94.9(3) yes
O11 . Cu5 . O12 . 74.6(4) yes
Cl5 . Cu5 . N5 . 100.3(3) yes
O11 . Cu5 . N5 . 92.6(4) yes
O12 . Cu5 . N5 . 161.0(4) yes
Cl5 . Cu5 . N6 . 100.2(4) yes
O11 . Cu5 . N6 . 161.8(4) yes
O12 . Cu5 . N6 . 94.7(5) yes
N5 . Cu5 . N6 . 93.7(5) yes
Cl5 . Cu5 . Cu6 . 94.76(15) yes
O11 . Cu5 . Cu6 . 37.3(3) yes
O12 . Cu5 . Cu6 . 37.3(3) yes
N5 . Cu5 . Cu6 . 129.1(3) yes
N6 . Cu5 . Cu6 . 131.0(4) yes
Cu5 . Cu6 . O15 . 85.6(4) yes
Cu5 . Cu6 . O8 . 102.1(2) yes
O15 . Cu6 . O8 . 147.1(4) yes
Cu5 . Cu6 . N7 . 134.1(4) yes
O15 . Cu6 . N7 . 97.2(6) yes
O8 . Cu6 . N7 . 99.7(4) yes
Cu5 . Cu6 . O12 . 37.9(3) yes
O15 . Cu6 . O12 . 88.4(5) yes
O8 . Cu6 . O12 . 79.5(3) yes
N7 . Cu6 . O12 . 170.1(5) yes
Cu5 . Cu6 . O11 . 38.4(3) yes
O15 . Cu6 . O11 . 87.6(5) yes
O8 . Cu6 . O11 . 118.4(3) yes
N7 . Cu6 . O11 . 95.8(5) yes
O12 . Cu6 . O11 . 76.2(4) yes
Cu5 . Cu6 . N8 . 131.5(4) yes
O15 . Cu6 . N8 . 98.1(5) yes
O8 . Cu6 . N8 . 52.9(4) yes
N7 . Cu6 . N8 . 93.6(5) yes
O12 . Cu6 . N8 . 93.7(5) yes
Cu5 . Cu6 . Cu1 . 69.41(6) yes
O15 . Cu6 . Cu1 . 130.6(4) yes
O8 . Cu6 . Cu1 . 81.35(19) yes
N7 . Cu6 . Cu1 . 74.7(4) yes
O12 . Cu6 . Cu1 . 95.4(3) yes
Cu5 . Cu6 . Cu3 . 68.27(6) yes
O15 . Cu6 . Cu3 . 131.8(4) yes
O8 . Cu6 . Cu3 . 35.0(2) yes
N7 . Cu6 . Cu3 . 130.2(4) yes
O12 . Cu6 . Cu3 . 46.3(3) yes
O11 . Cu6 . N8 . 168.3(5) yes
O11 . Cu6 . Cu1 . 46.6(3) yes
N8 . Cu6 . Cu1 . 130.5(4) yes
O11 . Cu6 . Cu3 . 94.5(3) yes
N8 . Cu6 . Cu3 . 74.1(4) yes
Cu1 . Cu6 . Cu3 . 77.91(5) yes
O16 . Cu7 . O14 . 90.7(5) yes
O16 . Cu7 . O13 . 88.8(5) yes
O14 . Cu7 . O13 . 76.3(4) yes
O16 . Cu7 . N12 . 98.9(5) yes
O14 . Cu7 . N12 . 92.2(5) yes
O13 . Cu7 . N12 . 166.3(5) yes
O16 . Cu7 . N11 . 96.4(6) yes
O14 . Cu7 . N11 . 169.2(5) yes
O13 . Cu7 . N11 . 95.7(5) yes
N12 . Cu7 . N11 . 94.8(6) yes
O16 . Cu7 . O5 . 144.8(4) yes
O14 . Cu7 . O5 . 118.1(4) yes
O13 . Cu7 . O5 . 79.8(4) yes
N12 . Cu7 . O5 . 99.6(4) yes
N11 . Cu7 . O5 . 52.5(4) yes
O16 . Cu7 . O6 . 145.1(4) yes
O14 . Cu7 . O6 . 74.0(4) yes
O13 . Cu7 . O6 . 116.5(4) yes
N12 . Cu7 . O6 . 52.0(4) yes
N11 . Cu7 . O6 . 104.0(4) yes
O16 . Cu7 . Cu4 . 131.9(4) yes
O14 . Cu7 . Cu4 . 94.6(3) yes
O13 . Cu7 . Cu4 . 47.0(3) yes
N12 . Cu7 . Cu4 . 128.5(4) yes
N11 . Cu7 . Cu4 . 74.6(4) yes
O16 . Cu7 . Cu2 . 132.3(4) yes
O14 . Cu7 . Cu2 . 43.7(3) yes
O13 . Cu7 . Cu2 . 91.9(3) yes
N12 . Cu7 . Cu2 . 74.5(4) yes
N11 . Cu7 . Cu2 . 131.0(4) yes
O16 . Cu7 . Cu8 . 87.8(4) yes
O14 . Cu7 . Cu8 . 38.1(3) yes
O13 . Cu7 . Cu8 . 38.2(3) yes
N12 . Cu7 . Cu8 . 130.1(4) yes
N11 . Cu7 . Cu8 . 133.8(4) yes
O5 . Cu7 . O6 . 67.5(3) yes
O5 . Cu7 . Cu4 . 34.60(19) yes
O6 . Cu7 . Cu4 . 81.35(18) yes
O5 . Cu7 . Cu2 . 81.68(19) yes
O6 . Cu7 . Cu2 . 32.93(18) yes
Cu4 . Cu7 . Cu2 . 75.97(5) yes
O5 . Cu7 . Cu8 . 102.4(2) yes
O6 . Cu7 . Cu8 . 97.69(19) yes
Cu4 . Cu7 . Cu8 . 68.93(6) yes
Cu2 . Cu7 . Cu8 . 65.31(6) yes
Cu7 . Cu8 . Cl6 . 94.30(15) yes
Cu7 . Cu8 . O13 . 37.0(3) yes
Cl6 . Cu8 . O13 . 94.9(3) yes
Cu7 . Cu8 . O14 . 37.8(3) yes
Cl6 . Cu8 . O14 . 94.8(3) yes
O13 . Cu8 . O14 . 74.8(4) yes
Cu7 . Cu8 . N9 . 127.2(3) yes
Cl6 . Cu8 . N9 . 98.9(3) yes
O13 . Cu8 . N9 . 90.9(4) yes
O14 . Cu8 . N9 . 160.9(4) yes
Cu7 . Cu8 . N10 . 130.9(4) yes
Cl6 . Cu8 . N10 . 99.7(4) yes
O13 . Cu8 . N10 . 162.3(5) yes
O14 . Cu8 . N10 . 93.9(5) yes
N9 . Cu8 . N10 . 96.7(5) yes
Cu7 . Cu8 . Cu2 . 66.73(6) yes
Cl6 . Cu8 . Cu2 . 135.02(14) yes
O13 . Cu8 . Cu2 . 92.2(3) yes
O14 . Cu8 . Cu2 . 44.9(3) yes
N9 . Cu8 . Cu2 . 125.4(3) yes
N10 . Cu8 . Cu2 . 70.3(3) yes
Cu3 . Tb2 . Cu1 . 88.15(4) yes
Cu3 . Tb2 . Cu4 . 53.10(5) yes
Cu1 . Tb2 . Cu4 . 112.45(5) yes
Cu3 . Tb2 . Cu2 . 111.87(5) yes
Cu1 . Tb2 . Cu2 . 53.46(4) yes
Cu4 . Tb2 . Cu2 . 88.99(5) yes
Cu3 . Tb2 . O7 . 99.4(2) yes
Cu1 . Tb2 . O7 . 38.3(2) yes
Cu4 . Tb2 . O7 . 145.5(2) yes
Cu2 . Tb2 . O7 . 82.7(2) yes
Cu3 . Tb2 . Cl3 . 124.14(11) yes
Cu1 . Tb2 . Cl3 . 123.15(11) yes
Cu4 . Tb2 . Cl3 . 124.39(11) yes
Cu2 . Tb2 . Cl3 . 123.98(11) yes
O7 . Tb2 . Cl3 . 87.2(3) yes
Cu3 . Tb2 . O10 . 143.2(2) yes
Cu1 . Tb2 . O10 . 83.4(2) yes
Cu4 . Tb2 . O10 . 97.8(2) yes
Cu2 . Tb2 . O10 . 37.6(2) yes
O7 . Tb2 . O10 . 95.8(3) yes
Cu3 . Tb2 . O8 . 39.3(2) yes
Cu1 . Tb2 . O8 . 96.3(2) yes
Cu4 . Tb2 . O8 . 84.8(2) yes
Cu2 . Tb2 . O8 . 143.6(2) yes
O7 . Tb2 . O8 . 82.4(3) yes
Cu3 . Tb2 . O9 . 85.7(2) yes
Cu1 . Tb2 . O9 . 144.6(2) yes
Cu4 . Tb2 . O9 . 39.9(2) yes
Cu2 . Tb2 . O9 . 97.1(2) yes
O7 . Tb2 . O9 . 174.5(3) yes
Cu3 . Tb2 . O2 . 30.8(2) yes
Cu1 . Tb2 . O2 . 86.2(2) yes
Cu4 . Tb2 . O2 . 31.4(2) yes
Cu2 . Tb2 . O2 . 86.5(2) yes
O7 . Tb2 . O2 . 114.3(3) yes
Cu3 . Tb2 . O1 . 85.1(2) yes
Cu1 . Tb2 . O1 . 30.7(2) yes
Cu4 . Tb2 . O1 . 86.6(2) yes
Cu2 . Tb2 . O1 . 32.3(2) yes
O7 . Tb2 . O1 . 68.7(3) yes
Cl3 . Tb2 . O10 . 89.7(2) yes
Cl3 . Tb2 . O8 . 88.2(3) yes
O10 . Tb2 . O8 . 177.3(3) yes
Cl3 . Tb2 . O9 . 88.4(3) yes
O10 . Tb2 . O9 . 81.0(3) yes
O8 . Tb2 . O9 . 100.7(3) yes
Cl3 . Tb2 . O2 . 145.8(2) yes
O10 . Tb2 . O2 . 112.7(3) yes
O8 . Tb2 . O2 . 69.9(3) yes
O9 . Tb2 . O2 . 71.1(3) yes
Cl3 . Tb2 . O1 . 145.6(2) yes
O10 . Tb2 . O1 . 69.7(3) yes
O8 . Tb2 . O1 . 111.3(3) yes
O9 . Tb2 . O1 . 113.9(3) yes
O2 . Tb2 . O1 . 68.6(3) yes
Cu2 . Tb1 . Cu4 . 87.82(4) yes
Cu2 . Tb1 . Cu1 . 52.96(5) yes
Cu4 . Tb1 . Cu1 . 111.36(5) yes
Cu2 . Tb1 . Cu3 . 111.90(5) yes
Cu4 . Tb1 . Cu3 . 53.25(5) yes
Cu1 . Tb1 . Cu3 . 88.63(5) yes
Cu2 . Tb1 . O5 . 100.0(2) yes
Cu4 . Tb1 . O5 . 39.1(2) yes
Cu1 . Tb1 . O5 . 145.5(2) yes
Cu3 . Tb1 . O5 . 82.6(3) yes
Cu2 . Tb1 . O6 . 38.9(2) yes
Cu4 . Tb1 . O6 . 97.2(2) yes
Cu1 . Tb1 . O6 . 84.1(2) yes
Cu3 . Tb1 . O6 . 144.0(2) yes
O5 . Tb1 . O6 . 83.8(3) yes
Cu2 . Tb1 . Cl4 . 123.36(11) yes
Cu4 . Tb1 . Cl4 . 124.08(12) yes
Cu1 . Tb1 . Cl4 . 124.53(12) yes
Cu3 . Tb1 . Cl4 . 124.73(11) yes
O5 . Tb1 . Cl4 . 87.0(3) yes
Cu2 . Tb1 . O3 . 83.4(2) yes
Cu4 . Tb1 . O3 . 144.4(2) yes
Cu1 . Tb1 . O3 . 38.8(2) yes
Cu3 . Tb1 . O3 . 98.8(2) yes
O5 . Tb1 . O3 . 175.7(3) yes
Cu2 . Tb1 . O4 . 146.0(2) yes
Cu4 . Tb1 . O4 . 83.2(2) yes
Cu1 . Tb1 . O4 . 100.5(2) yes
Cu3 . Tb1 . O4 . 39.1(2) yes
O5 . Tb1 . O4 . 93.5(3) yes
Cu2 . Tb1 . O1 . 31.6(2) yes
Cu4 . Tb1 . O1 . 85.7(2) yes
Cu1 . Tb1 . O1 . 30.6(2) yes
Cu3 . Tb1 . O1 . 85.9(2) yes
O5 . Tb1 . O1 . 115.2(3) yes
Cu2 . Tb1 . O2 . 85.56(19) yes
Cu4 . Tb1 . O2 . 30.8(2) yes
Cu1 . Tb1 . O2 . 86.0(2) yes
Cu3 . Tb1 . O2 . 31.6(2) yes
O5 . Tb1 . O2 . 69.3(3) yes
O6 . Tb1 . Cl4 . 87.5(2) yes
O6 . Tb1 . O3 . 97.3(3) yes
Cl4 . Tb1 . O3 . 88.9(3) yes
O6 . Tb1 . O4 . 175.0(3) yes
Cl4 . Tb1 . O4 . 88.2(3) yes
O3 . Tb1 . O4 . 85.1(3) yes
O6 . Tb1 . O1 . 70.2(3) yes
Cl4 . Tb1 . O1 . 145.5(2) yes
O3 . Tb1 . O1 . 69.0(3) yes
O4 . Tb1 . O1 . 114.8(3) yes
O6 . Tb1 . O2 . 112.5(3) yes
Cl4 . Tb1 . O2 . 146.1(2) yes
O3 . Tb1 . O2 . 113.9(3) yes
O4 . Tb1 . O2 . 70.2(3) yes
O1 . Tb1 . O2 . 68.4(3) yes
Tb3 . Cu9 . Cu10 2_756 63.32(5) yes
Tb3 . Cu9 . O19 . 105.5(3) yes
Cu10 2_756 Cu9 . O19 . 94.9(3) yes
Tb3 . Cu9 . O21 . 44.2(3) yes
Cu10 2_756 Cu9 . O21 . 98.0(3) yes
O19 . Cu9 . O21 . 131.5(4) yes
Tb3 . Cu9 . N13 . 136.4(3) yes
Cu10 2_756 Cu9 . N13 . 152.6(4) yes
O19 . Cu9 . N13 . 95.9(5) yes
O21 . Cu9 . N13 . 93.5(4) yes
Tb3 . Cu9 . O23 . 97.7(2) yes
Cu10 2_756 Cu9 . O23 . 154.7(2) yes
O19 . Cu9 . O23 . 73.3(3) yes
O21 . Cu9 . O23 . 75.4(3) yes
N13 . Cu9 . O23 . 52.5(4) yes
Tb3 . Cu9 . O17 . 39.5(2) yes
Cu10 2_756 Cu9 . O17 . 35.5(3) yes
O19 . Cu9 . O17 . 80.7(4) yes
O21 . Cu9 . O17 . 83.5(4) yes
N13 . Cu9 . O17 . 171.9(5) yes
Tb3 . Cu9 . Cu11 . 69.57(5) yes
Cu10 2_756 Cu9 . Cu11 . 132.47(7) yes
O19 . Cu9 . Cu11 . 91.5(3) yes
O21 . Cu9 . Cu11 . 47.1(3) yes
N13 . Cu9 . Cu11 . 72.3(3) yes
Tb3 . Cu9 . Cl7 . 106.15(14) yes
Cu10 2_756 Cu9 . Cl7 . 51.78(13) yes
O19 . Cu9 . Cl7 . 110.8(3) yes
O21 . Cu9 . Cl7 . 113.9(3) yes
N13 . Cu9 . Cl7 . 100.8(4) yes
O23 . Cu9 . O17 . 119.4(4) yes
O23 . Cu9 . Cu11 . 30.15(19) yes
O17 . Cu9 . Cu11 . 100.3(3) yes
O23 . Cu9 . Cl7 . 153.2(2) yes
O17 . Cu9 . Cl7 . 87.2(3) yes
Cu11 . Cu9 . Cl7 . 157.38(18) yes
Tb3 2_756 Cu10 . Cu9 2_756 62.96(5) yes
Tb3 2_756 Cu10 . Cl7 2_756 105.00(15) yes
Cu9 2_756 Cu10 . Cl7 2_756 50.75(13) yes
Tb3 2_756 Cu10 . O18 . 43.1(3) yes
Cu9 2_756 Cu10 . O18 . 95.3(3) yes
Cl7 2_756 Cu10 . O18 . 111.1(3) yes
Tb3 2_756 Cu10 . O20 . 106.4(3) yes
Cu9 2_756 Cu10 . O20 . 96.2(3) yes
Cl7 2_756 Cu10 . O20 . 111.2(3) yes
O18 . Cu10 . O20 . 133.3(4) yes
Tb3 2_756 Cu10 . O22 . 96.04(18) yes
Cu9 2_756 Cu10 . O22 . 155.8(2) yes
Cl7 2_756 Cu10 . O22 . 153.3(2) yes
O18 . Cu10 . O22 . 73.8(3) yes
O20 . Cu10 . O22 . 77.4(3) yes
Tb3 2_756 Cu10 . N14 . 137.8(4) yes
Cu9 2_756 Cu10 . N14 . 149.8(5) yes
Cl7 2_756 Cu10 . N14 . 99.0(5) yes
O18 . Cu10 . N14 . 95.9(5) yes
O20 . Cu10 . N14 . 96.3(5) yes
Tb3 2_756 Cu10 . O17 2_756 39.2(2) yes
Cu9 2_756 Cu10 . O17 2_756 35.3(3) yes
Cl7 2_756 Cu10 . O17 2_756 86.0(3) yes
O18 . Cu10 . O17 2_756 81.9(4) yes
O20 . Cu10 . O17 2_756 82.1(4) yes
O22 . Cu10 . N14 . 54.4(5) yes
O22 . Cu10 . O17 2_756 120.6(3) yes
N14 . Cu10 . O17 2_756 174.9(5) yes
N15 . Cu12 . O22 . 160.0(5) yes
N15 . Cu12 . O23 . 92.1(5) yes
O22 . Cu12 . O23 . 74.1(4) yes
N15 . Cu12 . N16 . 95.8(5) yes
O22 . Cu12 . N16 . 93.6(5) yes
O23 . Cu12 . N16 . 161.0(5) yes
N15 . Cu12 . C75 . 24.3(5) yes
O22 . Cu12 . C75 . 136.3(4) yes
O23 . Cu12 . C75 . 81.3(4) yes
N16 . Cu12 . C75 . 99.1(5) yes
N15 . Cu12 . Cu11 . 128.9(4) yes
O22 . Cu12 . Cu11 . 36.5(3) yes
O23 . Cu12 . Cu11 . 37.7(3) yes
N16 . Cu12 . Cu11 . 129.2(4) yes
C75 . Cu12 . Cu11 . 112.7(3) yes
N15 . Cu12 . Cl9 . 100.6(4) yes
O22 . Cu12 . Cl9 . 94.8(3) yes
O23 . Cu12 . Cl9 . 94.1(3) yes
N16 . Cu12 . Cl9 . 101.4(4) yes
C75 . Cu12 . Cl9 . 122.8(3) yes
Cu11 . Cu12 . Cl9 . 93.54(13) yes
Cu12 . Cu11 . O24 . 87.1(4) yes
Cu12 . Cu11 . O23 . 37.8(3) yes
O24 . Cu11 . O23 . 89.8(5) yes
Cu12 . Cu11 . N17 . 134.2(4) yes
O24 . Cu11 . N17 . 98.1(5) yes
O23 . Cu11 . N17 . 168.9(5) yes
Cu12 . Cu11 . N18 . 129.3(4) yes
O24 . Cu11 . N18 . 95.8(5) yes
O23 . Cu11 . N18 . 91.5(5) yes
N17 . Cu11 . N18 . 95.5(5) yes
Cu12 . Cu11 . O22 . 37.6(3) yes
O24 . Cu11 . O22 . 89.0(5) yes
O23 . Cu11 . O22 . 75.4(4) yes
N17 . Cu11 . O22 . 96.8(5) yes
N18 . Cu11 . O22 . 166.0(5) yes
Cu12 . Cu11 . O20 . 101.7(2) yes
O24 . Cu11 . O20 . 146.7(4) yes
O23 . Cu11 . O20 . 116.9(4) yes
N17 . Cu11 . O20 . 53.1(4) yes
N18 . Cu11 . O20 . 102.6(5) yes
Cu12 . Cu11 . O21 . 100.75(18) yes
O24 . Cu11 . O21 . 144.5(4) yes
O23 . Cu11 . O21 . 77.0(3) yes
N17 . Cu11 . O21 . 100.5(4) yes
N18 . Cu11 . O21 . 52.7(4) yes
Cu12 . Cu11 . Cu9 . 68.26(6) yes
O24 . Cu11 . Cu9 . 131.9(4) yes
O23 . Cu11 . Cu9 . 45.6(3) yes
N17 . Cu11 . Cu9 . 128.9(4) yes
N18 . Cu11 . Cu9 . 72.9(4) yes
O22 . Cu11 . O20 . 79.8(4) yes
O22 . Cu11 . O21 . 118.2(3) yes
O20 . Cu11 . O21 . 65.8(3) yes
O22 . Cu11 . Cu9 . 94.1(3) yes
O20 . Cu11 . Cu9 . 80.46(19) yes
O21 . Cu11 . Cu9 . 33.30(17) yes
Cu10 2_756 Cl7 . Cu9 . 77.47(15) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 01/02/11 at 10:57:10
#
#LIST 12
BLOCK SCALE X'S, U'S
CONT EXTPARAM
RIDE C ( 1,X'S) H ( 1,X'S)
RIDE C ( 2,X'S) H ( 2,X'S)
RIDE C ( 3,X'S) H ( 3,X'S)
RIDE C ( 4,X'S) H ( 4,X'S)
RIDE C ( 6,X'S) H ( 6,X'S)
RIDE C ( 7,X'S) H ( 7,X'S)
RIDE C ( 8,X'S) H ( 8,X'S)
RIDE C ( 9,X'S) H ( 9,X'S)
RIDE C ( 11,X'S) H ( 11,X'S)
RIDE C ( 12,X'S) H ( 12,X'S)
RIDE C ( 13,X'S) H ( 13,X'S)
RIDE C ( 14,X'S) H ( 14,X'S)
RIDE C ( 16,X'S) H ( 16,X'S)
RIDE C ( 17,X'S) H ( 17,X'S)
RIDE C ( 18,X'S) H ( 18,X'S)
RIDE C ( 19,X'S) H ( 19,X'S)
RIDE C ( 21,X'S) H ( 21,X'S)
RIDE C ( 22,X'S) H ( 22,X'S)
RIDE C ( 23,X'S) H ( 23,X'S)
RIDE C ( 24,X'S) H ( 24,X'S)
RIDE C ( 26,X'S) H ( 26,X'S)
RIDE C ( 27,X'S) H ( 27,X'S)
RIDE C ( 28,X'S) H ( 28,X'S)
RIDE C ( 29,X'S) H ( 29,X'S)
RIDE C ( 31,X'S) H ( 31,X'S)
RIDE C ( 32,X'S) H ( 32,X'S)
RIDE C ( 33,X'S) H ( 33,X'S)
RIDE C ( 34,X'S) H ( 34,X'S)
RIDE C ( 36,X'S) H ( 36,X'S)
RIDE C ( 37,X'S) H ( 37,X'S)
RIDE C ( 38,X'S) H ( 38,X'S)
RIDE C ( 39,X'S) H ( 39,X'S)
RIDE C ( 41,X'S) H ( 41,X'S)
RIDE C ( 42,X'S) H ( 42,X'S)
RIDE C ( 43,X'S) H ( 43,X'S)
RIDE C ( 44,X'S) H ( 44,X'S)
RIDE C ( 46,X'S) H ( 46,X'S)
RIDE C ( 47,X'S) H ( 47,X'S)
RIDE C ( 48,X'S) H ( 48,X'S)
RIDE C ( 49,X'S) H ( 49,X'S)
RIDE C ( 51,X'S) H ( 51,X'S)
RIDE C ( 52,X'S) H ( 52,X'S)
RIDE C ( 53,X'S) H ( 53,X'S)
RIDE C ( 54,X'S) H ( 54,X'S)
RIDE C ( 56,X'S) H ( 56,X'S)
RIDE C ( 57,X'S) H ( 57,X'S)
RIDE C ( 58,X'S) H ( 58,X'S)
RIDE C ( 59,X'S) H ( 59,X'S)
RIDE C ( 61,X'S) H ( 61,X'S)
RIDE C ( 62,X'S) H ( 62,X'S)
RIDE C ( 63,X'S) H ( 63,X'S)
RIDE C ( 64,X'S) H ( 64,X'S)
RIDE C ( 66,X'S) H ( 66,X'S)
RIDE C ( 67,X'S) H ( 67,X'S)
RIDE C ( 68,X'S) H ( 68,X'S)
RIDE C ( 69,X'S) H ( 69,X'S)
RIDE C ( 71,X'S) H ( 71,X'S)
RIDE C ( 72,X'S) H ( 72,X'S)
RIDE C ( 73,X'S) H ( 73,X'S)
RIDE C ( 74,X'S) H ( 74,X'S)
RIDE C ( 76,X'S) H ( 76,X'S)
RIDE C ( 77,X'S) H ( 77,X'S)
RIDE C ( 78,X'S) H ( 78,X'S)
RIDE C ( 79,X'S) H ( 79,X'S)
RIDE C ( 81,X'S) H ( 81,X'S)
RIDE C ( 82,X'S) H ( 82,X'S)
RIDE C ( 83,X'S) H ( 83,X'S)
RIDE C ( 84,X'S) H ( 84,X'S)
RIDE C ( 86,X'S) H ( 86,X'S)
RIDE C ( 87,X'S) H ( 87,X'S)
RIDE C ( 88,X'S) H ( 88,X'S)
RIDE C ( 89,X'S) H ( 89,X'S)
RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S)
RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S)
RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S)
END
;

_iucr_refine_instruction_details_restraints 
;
#
# Punched on 01/02/11 at 10:57:10
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
U(IJ)'S 0.0, 0.005000 = O(15) TO O(16)
END
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 0.000 0.000 2304 279 ' '
2 0.000 0.500 0.500 2303 278 ' '
_platon_squeeze_details          
;
;

# Attachment 'CuY-revised.cif'

data_CuY
_database_code_depnum_ccdc_archive 'CCDC 803521'
#TrackingRef 'CuY-revised.cif'

_audit_creation_date             11-01-27
_audit_creation_method           CRYSTALS_ver_14.11

_oxford_structure_analysis_title CRYSTALS_cif
_chemical_name_systematic        ?
_chemical_melting_point          ?

_publ_section_abstract           
# Text of the abstract
# (a) The Abstract must be self-contained and comprehensible
# without the rest of the paper. This means no references
# to atom names or to compound numbers; compounds must be
# identified as the title compound, or by name or by some other
# means such as derivatives of each other (e.g. "the
# corresponding ketone").
# (b) The chemical formula of "the title compound" must be given.
# (c) Any crystallographic molecular symmetry should be
# mentioned, and also the presence of more than one molecule
# in the asymmetric unit (i.e. anything other than Z'=1).
;
?
;

_publ_section_related_literature 
# Not in version 2.3.1
###############################################################
# Essential references (e.g. to the origin of the material studied, related
# structural studies, and to information supporting the reported structure)
# should be cited in this section, with appropriate very brief explanatory
# text, for example `The synthesis of the complex is described by Jones
# (2001). The anhydrous complex has essentially the same coordination
# geometry (Smith, 2003).' In addition, all references included in the
# supplementary materials, but not elsewhere in the published article,
# should be given here. The simple text `For related literature, see:...'
# may be used, but further details should be provided in the Comment
# section, which forms part of the supplementary material.
###############################################################
;
?
;

_publ_section_comment            
# Text of the paper
# Note that atoms are referenced as N2, not N(2) or N~2~
# If text containing () occur within (), the outer ones should be []
# Figures should be referenced as Fig.
;
?
;
_publ_section_acknowledgements   # Acknowledgments
;
?
;
_publ_section_figure_captions    
# Captions to figures - Start each caption on a new line after a blank line
;
Fig. 1.
The title compound with displacement ellipsoids drawn at the 50%
probability level. H atoms are shown as spheres of
arbitary radius.

;

_publ_section_exptl_refinement   
# Some potentially useful phrases are donated by Bill Clegg:
;
In the absence of significant anomalous scattering, Friedel pairs were
merged.

The absolute configuration was arbitrarily assigned.

The relatively large ratio of minimum to maximum corrections applied
in the multiscan process (1:nnn) reflect changes in the illuminated
volume of the crystal.

Changes in illuminated volume were kept to a minimum, and were
taken into account (Görbitz, 1999) by the multi-scan inter-frame
scaling (DENZO/SCALEPACK, Otwinowski & Minor, 1997).

Görbitz, 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
Å)
and
Uiso(H) (in the range 1.2-1.5 times Ueq of the parent atom),
after which the positions were refined with riding constraints.

;

_publ_section_exptl_prep         
# Brief details or a reference. Include solvent if known
;
?
;

# Hand-made tables can be put in the cif. The number of columns
# is set in the loop header.
# The contants of each column can either be a piece of text
# without any spaces (eg a number) or other text enclosed in " "
# Remove the leading # in the following example

#geom_extra_table_head_A
#;
#Table 2.
#Molecular parameters deviating most from MOGUL averages
#;
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
#_geom_extra_tableA_col_4
#
#Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d"
#N5-C6-C4 129 124 "7 (\%)"
#C3-O10-C2 105 109 "2 (\%)"
#C6-O7 1.25 1.22 ".02 (\%A)"
#

_exptl_special_details           
;
The crystal was
placed in the cold stream of an Oxford
Cryosystems open-flow nitrogen cryostat (Cosier &
Glazer, 1986) with a nominal stability of 0.1K.

Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105 107.
;
_refine_special_details          
;
?
;
#---------------------------------------------------------------
# _oxford_ data items, April 2010:
# There is some uncertainty about the correct way of forming local data
# names, e.g.

# _atom_site_special_shape_oxford
# or
# _oxford_atom_site_special_shape

# see:
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace

# A reserved prefix, e.g. foo, must be used in the following way
# " If the data file contains items defined in a DDL1 dictionary, the
# local data names assigned under the reserved prefix must contain it as
# their first component, e.g. _foo_atom_site_my_item. "

# However, this seems to say the opposite:
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html

# According to advice from the IUCr, CRYSTALS is correct
#---------------------------------------------------------------
# End of 'script/refcif.dat'
#end of refcif
_cell_length_a                   16.5041(16)
_cell_length_b                   19.2258(18)
_cell_length_c                   45.343(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.870(2)
_cell_angle_gamma                90
_cell_volume                     14284(2)

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'

_cell_formula_units_Z            6

# Given Formula = C180 H156 Cl17 Cu24 N36 O47 Y6
# Dc = 1.45 Fooo = 6216.00 Mu = 31.65 M = 3118.33
# Found Formula = C180 H156 Cl18 Cu24 N36 O48 Y6
# Dc = 1.46 FOOO = 6216.00 Mu = 31.75 M = 3144.06

_chemical_formula_sum            'C60 H78.2 Cl6 Cu8 N12 O29.1 Y2'
_chemical_formula_moiety         'C60 H52 Cl6 Cu8 N12 O16 Y2, (H2 O)13.1'
_chemical_compound_source        ?
_chemical_formula_weight         2332.02

_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    293

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.130

_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             7002
_exptl_absorpt_coefficient_mu    3.175

# Sheldrick geometric approximatio 0.68 0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.73
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            127902
_reflns_number_total             14676
_diffrn_reflns_av_R_equivalents  0.105
# Number of reflections without Friedels Law is 14676
# Number of reflections with Friedels Law is 14676
# Theoretical number of reflections is about 14748

_diffrn_reflns_theta_min         0.905
_diffrn_reflns_theta_max         20.713
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        20.713
_diffrn_measured_fraction_theta_full 0.995

_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       44
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              44

_oxford_diffrn_Wilson_B_factor   4.22
_oxford_diffrn_Wilson_scale      77.91

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -1.22
_refine_diff_density_max         1.41

# The current dictionary definitions do not cover the
# situation where the reflections used for refinement were
# selected by a user-defined sigma threshold

# The values actually used during refinement
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         14560
_refine_ls_number_restraints     0
_refine_ls_number_parameters     1406
_oxford_refine_ls_R_factor_ref   0.0862
_refine_ls_wR_factor_ref         0.2221
_refine_ls_goodness_of_fit_ref   1.0438
_refine_ls_shift/su_max          0.0015151
_refine_ls_shift/su_mean         0.0002031

# The values computed from all data
_oxford_reflns_number_all        14560
_refine_ls_R_factor_all          0.0862
_refine_ls_wR_factor_all         0.2221

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8705
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_gt          0.1533

# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
79.3 122. 61.0 16.7
;
# Insert your own references if required - in alphabetical order
_publ_section_references         
;
Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.,
Guagliardi, A., Grazia, A., Moliterni, G., Polidori, G. & Spagna, R.
(1999). J. App. Cryst. 32, 115-119.

Betteridge, P.W., Carruthers, J.R., Cooper, R.I.,
Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487.

Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R.,
Munksgaard, Copenhagen, 291-294.

Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands.

Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326.
New York: Academic Press.

Prince, E.
Mathematical Techniques in Crystallography
and Materials Science
Springer-Verlag, New York, 1982.

Watkin D.J. (1994).
Acta Cryst, A50, 411-437.

Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical
Crystallography Laboratory, Oxford, UK.
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.55090(11) -0.06987(9) 0.22738(4) 0.0669 1.0000 Uani . . . . . .
Cu2 Cu 0.48084(12) -0.04868(9) 0.28545(4) 0.0698 1.0000 Uani . . . . . .
Cu3 Cu 0.51514(11) 0.17049(9) 0.20640(4) 0.0670 1.0000 Uani . . . . . .
Cu4 Cu 0.44860(12) 0.19027(10) 0.26503(4) 0.0756 1.0000 Uani . . . . . .
Cu5 Cu 0.49959(12) 0.01723(9) 0.14874(4) 0.0703 1.0000 Uani . . . . . .
Cu6 Cu 0.67325(12) 0.04623(10) 0.18243(5) 0.0755 1.0000 Uani . . . . . .
Cu7 Cu 0.31256(12) 0.07738(10) 0.30786(4) 0.0757 1.0000 Uani . . . . . .
Cu8 Cu 0.48638(13) 0.10015(10) 0.34218(4) 0.0753 1.0000 Uani . . . . . .
Cu9 Cu 0.86324(12) -0.01335(10) 0.53093(4) 0.0729 1.0000 Uani . . . . . .
Cu10 Cu 1.00573(13) 0.12521(10) 0.46810(4) 0.0746 1.0000 Uani . . . . . .
Cu11 Cu 0.77919(12) 0.11976(10) 0.47186(4) 0.0764 1.0000 Uani . . . . . .
Cu12 Cu 0.87245(13) 0.19196(10) 0.52833(4) 0.0771 1.0000 Uani . . . . . .
Y1 Y 0.39393(7) 0.04317(5) 0.22676(2) 0.0363 1.0000 Uani . . . . . .
Y2 Y 0.60281(7) 0.07710(6) 0.26536(2) 0.0388 1.0000 Uani . . . . . .
Y3 Y 0.94236(7) -0.04224(6) 0.46738(2) 0.0409 1.0000 Uani . . . . . .
Cl1 Cl 0.5207(2) -0.15785(17) 0.26358(8) 0.0625 1.0000 Uani . . . . . .
Cl2 Cl 0.4914(2) 0.27868(16) 0.23052(7) 0.0597 1.0000 Uani . . . . . .
Cl3 Cl 0.7531(2) 0.0976(2) 0.29179(9) 0.0768 1.0000 Uani . . . . . .
Cl4 Cl 0.2475(2) 0.0193(2) 0.20087(9) 0.0815 1.0000 Uani . . . . . .
Cl5 Cl 0.5525(3) -0.00022(19) 0.09889(8) 0.0738 1.0000 Uani . . . . . .
Cl6 Cl 0.4305(3) 0.1191(2) 0.39243(9) 0.0926 1.0000 Uani . . . . . .
Cl7 Cl 0.8717(3) -0.1236(2) 0.55849(9) 0.0809 1.0000 Uani . . . . . .
Cl8 Cl 0.8603(2) -0.1009(2) 0.42100(8) 0.0759 1.0000 Uani . . . . . .
Cl9 Cl 0.7662(3) 0.2847(2) 0.52940(9) 0.0800 1.0000 Uani . . . . . .
C1 C 0.6112(8) -0.1989(8) 0.2015(3) 0.0654 1.0000 Uani . . . . . .
C2 C 0.6347(10) -0.2376(8) 0.1793(4) 0.0757 1.0000 Uani . . . . . .
C3 C 0.6432(10) -0.2064(9) 0.1531(4) 0.0801 1.0000 Uani . . . . . .
C4 C 0.6326(9) -0.1348(8) 0.1500(3) 0.0692 1.0000 Uani . . . . . .
C5 C 0.6079(7) -0.0987(7) 0.1735(3) 0.0539 1.0000 Uani . . . . . .
C6 C 0.5469(10) 0.2735(8) 0.1612(3) 0.0714 1.0000 Uani . . . . . .
C7 C 0.5700(10) 0.2947(8) 0.1345(4) 0.0741 1.0000 Uani . . . . . .
C8 C 0.5935(11) 0.2447(8) 0.1155(4) 0.0844 1.0000 Uani . . . . . .
C9 C 0.5961(10) 0.1758(8) 0.1243(4) 0.0786 1.0000 Uani . . . . . .
C10 C 0.5741(9) 0.1586(8) 0.1523(3) 0.0659 1.0000 Uani . . . . . .
C11 C 0.3989(9) 0.3210(8) 0.2917(3) 0.0714 1.0000 Uani . . . . . .
C12 C 0.3692(11) 0.3608(9) 0.3136(4) 0.0892 1.0000 Uani . . . . . .
C13 C 0.3490(10) 0.3279(9) 0.3388(4) 0.0814 1.0000 Uani . . . . . .
C14 C 0.3563(10) 0.2556(9) 0.3412(3) 0.0797 1.0000 Uani . . . . . .
C15 C 0.3841(8) 0.2194(8) 0.3177(3) 0.0607 1.0000 Uani . . . . . .
C16 C 0.4451(10) -0.1547(7) 0.3292(3) 0.0762 1.0000 Uani . . . . . .
C17 C 0.4072(12) -0.1804(9) 0.3525(3) 0.0906 1.0000 Uani . . . . . .
C18 C 0.3626(12) -0.1326(11) 0.3669(4) 0.0958 1.0000 Uani . . . . . .
C19 C 0.3625(10) -0.0623(8) 0.3604(4) 0.0787 1.0000 Uani . . . . . .
C20 C 0.4044(9) -0.0415(8) 0.3368(3) 0.0604 1.0000 Uani . . . . . .
C21 C 0.4036(9) -0.1066(8) 0.1260(3) 0.0652 1.0000 Uani . . . . . .
C22 C 0.3669(10) -0.1690(8) 0.1276(3) 0.0717 1.0000 Uani . . . . . .
C23 C 0.3554(9) -0.1911(8) 0.1548(3) 0.0698 1.0000 Uani . . . . . .
C24 C 0.3763(8) -0.1512(7) 0.1800(3) 0.0587 1.0000 Uani . . . . . .
C25 C 0.4152(8) -0.0871(7) 0.1767(3) 0.0531 1.0000 Uani . . . . . .
C26 C 0.3701(10) 0.0851(8) 0.1084(3) 0.0720 1.0000 Uani . . . . . .
C27 C 0.3004(11) 0.1232(8) 0.1015(3) 0.0782 1.0000 Uani . . . . . .
C28 C 0.2684(10) 0.1568(9) 0.1241(3) 0.0782 1.0000 Uani . . . . . .
C29 C 0.3049(9) 0.1551(8) 0.1522(3) 0.0701 1.0000 Uani . . . . . .
C30 C 0.3765(8) 0.1158(7) 0.1582(3) 0.0564 1.0000 Uani . . . . . .
C31 C 0.8273(11) -0.0289(9) 0.2004(5) 0.0876 1.0000 Uani . . . . . .
C32 C 0.8817(12) -0.0645(10) 0.2177(6) 0.1020 1.0000 Uani . . . . . .
C33 C 0.8611(12) -0.0867(9) 0.2452(6) 0.1028 1.0000 Uani . . . . . .
C34 C 0.7862(11) -0.0699(7) 0.2542(4) 0.0860 1.0000 Uani . . . . . .
C35 C 0.7313(10) -0.0306(7) 0.2343(4) 0.0628 1.0000 Uani . . . . . .
C36 C 0.7920(11) 0.1621(9) 0.1799(5) 0.0985 1.0000 Uani . . . . . .
C37 C 0.8261(12) 0.2243(11) 0.1882(6) 0.1231 1.0000 Uani . . . . . .
C38 C 0.7948(11) 0.2611(9) 0.2112(4) 0.0894 1.0000 Uani . . . . . .
C39 C 0.7323(10) 0.2332(7) 0.2247(3) 0.0700 1.0000 Uani . . . . . .
C40 C 0.7003(8) 0.1686(7) 0.2151(3) 0.0509 1.0000 Uani . . . . . .
C41 C 0.5711(9) 0.2261(8) 0.3674(3) 0.0673 1.0000 Uani . . . . . .
C42 C 0.6160(10) 0.2861(8) 0.3668(4) 0.0799 1.0000 Uani . . . . . .
C43 C 0.6458(10) 0.3051(8) 0.3407(4) 0.0730 1.0000 Uani . . . . . .
C44 C 0.6289(9) 0.2646(7) 0.3158(3) 0.0664 1.0000 Uani . . . . . .
C45 C 0.5826(8) 0.2037(7) 0.3171(3) 0.0523 1.0000 Uani . . . . . .
C46 C 0.6007(11) 0.0176(8) 0.3838(4) 0.0801 1.0000 Uani . . . . . .
C47 C 0.6606(12) -0.0298(9) 0.3921(4) 0.0908 1.0000 Uani . . . . . .
C48 C 0.6945(12) -0.0632(8) 0.3704(4) 0.0907 1.0000 Uani . . . . . .
C49 C 0.6682(10) -0.0507(8) 0.3414(3) 0.0758 1.0000 Uani . . . . . .
C50 C 0.6073(10) -0.0019(7) 0.3338(4) 0.0681 1.0000 Uani . . . . . .
C51 C 0.1627(11) 0.1603(8) 0.2877(4) 0.0770 1.0000 Uani . . . . . .
C52 C 0.1133(10) 0.1954(9) 0.2688(4) 0.0826 1.0000 Uani . . . . . .
C53 C 0.1384(11) 0.2142(9) 0.2424(4) 0.0876 1.0000 Uani . . . . . .
C54 C 0.2133(9) 0.1936(7) 0.2356(4) 0.0689 1.0000 Uani . . . . . .
C55 C 0.2649(10) 0.1552(7) 0.2572(4) 0.0634 1.0000 Uani . . . . . .
C56 C 0.1869(10) -0.0333(9) 0.3033(3) 0.0805 1.0000 Uani . . . . . .
C57 C 0.1548(10) -0.0976(9) 0.2954(3) 0.0798 1.0000 Uani . . . . . .
C58 C 0.1973(10) -0.1385(9) 0.2781(3) 0.0770 1.0000 Uani . . . . . .
C59 C 0.2667(9) -0.1142(8) 0.2674(3) 0.0677 1.0000 Uani . . . . . .
C60 C 0.2959(9) -0.0489(7) 0.2755(3) 0.0576 1.0000 Uani . . . . . .
C61 C 0.7123(9) -0.0109(8) 0.5594(3) 0.0637 1.0000 Uani . . . . . .
C62 C 0.6421(10) 0.0183(9) 0.5660(3) 0.0758 1.0000 Uani . . . . . .
C63 C 0.6228(9) 0.0852(9) 0.5571(3) 0.0701 1.0000 Uani . . . . . .
C64 C 0.6719(9) 0.1203(8) 0.5402(3) 0.0658 1.0000 Uani . . . . . .
C65 C 0.7405(9) 0.0868(9) 0.5328(3) 0.0657 1.0000 Uani . . . . . .
C66 C 0.9953(11) 0.2587(8) 0.4354(3) 0.0799 1.0000 Uani . . . . . .
C67 C 0.9610(11) 0.3237(8) 0.4295(4) 0.0853 1.0000 Uani . . . . . .
C68 C 0.8940(12) 0.3431(9) 0.4416(4) 0.0937 1.0000 Uani . . . . . .
C69 C 0.8606(10) 0.2995(8) 0.4604(3) 0.0754 1.0000 Uani . . . . . .
C70 C 0.8952(9) 0.2347(7) 0.4669(3) 0.0595 1.0000 Uani . . . . . .
C71 C 0.8562(9) 0.1954(9) 0.5929(3) 0.0760 1.0000 Uani . . . . . .
C72 C 0.8561(10) 0.1698(9) 0.6206(3) 0.0757 1.0000 Uani . . . . . .
C73 C 0.8845(11) 0.1041(10) 0.6270(3) 0.0842 1.0000 Uani . . . . . .
C74 C 0.9150(9) 0.0667(8) 0.6041(3) 0.0701 1.0000 Uani . . . . . .
C75 C 0.9151(8) 0.0961(8) 0.5764(3) 0.0543 1.0000 Uani . . . . . .
C76 C 0.9768(11) 0.3143(9) 0.5418(3) 0.0781 1.0000 Uani . . . . . .
C77 C 1.0457(12) 0.3528(9) 0.5436(4) 0.0856 1.0000 Uani . . . . . .
C78 C 1.1146(11) 0.3220(9) 0.5346(4) 0.0813 1.0000 Uani . . . . . .
C79 C 1.1134(10) 0.2564(8) 0.5246(3) 0.0703 1.0000 Uani . . . . . .
C80 C 1.0408(10) 0.2197(8) 0.5233(3) 0.0633 1.0000 Uani . . . . . .
C81 C 0.7432(10) 0.1478(7) 0.4070(3) 0.0698 1.0000 Uani . . . . . .
C82 C 0.7564(11) 0.1413(8) 0.3777(3) 0.0751 1.0000 Uani . . . . . .
C83 C 0.8254(11) 0.1063(9) 0.3710(3) 0.0796 1.0000 Uani . . . . . .
C84 C 0.8793(10) 0.0813(8) 0.3933(3) 0.0709 1.0000 Uani . . . . . .
C85 C 0.8619(9) 0.0877(6) 0.4226(3) 0.0562 1.0000 Uani . . . . . .
C86 C 0.6226(10) 0.0432(9) 0.4640(3) 0.0745 1.0000 Uani . . . . . .
C87 C 0.5721(10) -0.0108(10) 0.4664(4) 0.0901 1.0000 Uani . . . . . .
C88 C 0.6061(11) -0.0752(10) 0.4744(4) 0.0925 1.0000 Uani . . . . . .
C89 C 0.6879(10) -0.0801(9) 0.4802(3) 0.0798 1.0000 Uani . . . . . .
C90 C 0.7389(10) -0.0221(8) 0.4779(3) 0.0639 1.0000 Uani . . . . . .
O1 O 0.5084(4) -0.0030(4) 0.25146(17) 0.0457 1.0000 Uani . . . . . .
O2 O 0.4890(5) 0.1248(4) 0.24012(17) 0.0489 1.0000 Uani . . . . . .
O3 O 0.4390(5) -0.0477(4) 0.20007(18) 0.0480 1.0000 Uani . . . . . .
O4 O 0.4142(5) 0.1107(4) 0.18607(18) 0.0543 1.0000 Uani . . . . . .
O5 O 0.3381(5) 0.1344(5) 0.25106(18) 0.0566 1.0000 Uani . . . . . .
O6 O 0.3612(5) -0.0230(4) 0.26578(17) 0.0489 1.0000 Uani . . . . . .
O7 O 0.6587(5) -0.0134(4) 0.24034(18) 0.0526 1.0000 Uani . . . . . .
O8 O 0.6385(5) 0.1403(4) 0.22606(18) 0.0544 1.0000 Uani . . . . . .
O9 O 0.5606(5) 0.1649(4) 0.29378(18) 0.0505 1.0000 Uani . . . . . .
O10 O 0.5767(6) 0.0112(4) 0.30561(19) 0.0608 1.0000 Uani . . . . . .
O11 O 0.5963(5) -0.0305(4) 0.17207(19) 0.0552 1.0000 Uani . . . . . .
O12 O 0.5769(5) 0.0931(4) 0.16149(18) 0.0550 1.0000 Uani . . . . . .
O13 O 0.3938(5) 0.1508(4) 0.31913(19) 0.0546 1.0000 Uani . . . . . .
O14 O 0.4051(6) 0.0246(5) 0.32914(18) 0.0578 1.0000 Uani . . . . . .
O15 O 0.7232(7) 0.0269(6) 0.1348(2) 0.0889 1.0000 Uani . . . . . .
O16 O 0.2574(7) 0.0911(6) 0.3524(2) 0.0880 1.0000 Uani . . . . . .
O17 O 0.9611(5) -0.0375(4) 0.51665(17) 0.0535 1.0000 Uani . . . . . .
O18 O 1.0367(6) 0.1526(4) 0.51314(18) 0.0593 1.0000 Uani . . . . . .
O19 O 0.9403(5) 0.0618(4) 0.55387(18) 0.0550 1.0000 Uani . . . . . .
O20 O 0.9128(5) 0.0637(4) 0.44503(18) 0.0573 1.0000 Uani . . . . . .
O21 O 0.8181(6) -0.0243(4) 0.48547(18) 0.0573 1.0000 Uani . . . . . .
O22 O 0.8641(5) 0.1881(5) 0.48393(18) 0.0574 1.0000 Uani . . . . . .
O23 O 0.7922(5) 0.1164(4) 0.51630(18) 0.0555 1.0000 Uani . . . . . .
O24 O 0.6847(7) 0.2088(5) 0.4704(2) 0.0850 1.0000 Uani . . . . . .
N1 N 0.5963(7) -0.1294(5) 0.1988(2) 0.0536 1.0000 Uani . . . . . .
N2 N 0.5483(7) 0.2073(5) 0.1697(2) 0.0563 1.0000 Uani . . . . . .
N3 N 0.4060(6) 0.2501(6) 0.2936(2) 0.0559 1.0000 Uani . . . . . .
N4 N 0.4444(8) -0.0869(6) 0.3213(2) 0.0643 1.0000 Uani . . . . . .
N5 N 0.4303(6) -0.0662(5) 0.1497(2) 0.0465 1.0000 Uani . . . . . .
N6 N 0.4083(7) 0.0811(5) 0.1371(2) 0.0545 1.0000 Uani . . . . . .
N7 N 0.7523(7) -0.0116(6) 0.2080(3) 0.0654 1.0000 Uani . . . . . .
N8 N 0.7301(7) 0.1345(6) 0.1934(3) 0.0705 1.0000 Uani . . . . . .
N9 N 0.5546(6) 0.1847(5) 0.3430(2) 0.0549 1.0000 Uani . . . . . .
N10 N 0.5731(7) 0.0327(6) 0.3552(2) 0.0611 1.0000 Uani . . . . . .
N11 N 0.2377(7) 0.1385(6) 0.2827(3) 0.0648 1.0000 Uani . . . . . .
N12 N 0.2567(7) -0.0090(6) 0.2937(3) 0.0662 1.0000 Uani . . . . . .
N13 N 0.7618(7) 0.0222(6) 0.5429(2) 0.0549 1.0000 Uani . . . . . .
N14 N 0.9604(8) 0.2163(5) 0.4545(2) 0.0602 1.0000 Uani . . . . . .
N15 N 0.8832(7) 0.1599(6) 0.5702(2) 0.0594 1.0000 Uani . . . . . .
N16 N 0.9736(8) 0.2476(6) 0.5317(3) 0.0648 1.0000 Uani . . . . . .
N17 N 0.7951(7) 0.1203(6) 0.4292(2) 0.0566 1.0000 Uani . . . . . .
N18 N 0.7044(7) 0.0392(6) 0.4699(2) 0.0594 1.0000 Uani . . . . . .
H1 H 0.6042 -0.2203 0.2193 0.0769 1.0000 Uiso R . . . . .
H2 H 0.6452 -0.2848 0.1819 0.0910 1.0000 Uiso R . . . . .
H3 H 0.6557 -0.2326 0.1369 0.0950 1.0000 Uiso R . . . . .
H4 H 0.6422 -0.1120 0.1327 0.0821 1.0000 Uiso R . . . . .
H6 H 0.5295 0.3068 0.1738 0.0849 1.0000 Uiso R . . . . .
H7 H 0.5701 0.3415 0.1295 0.0880 1.0000 Uiso R . . . . .
H8 H 0.6075 0.2572 0.0970 0.1010 1.0000 Uiso R . . . . .
H9 H 0.6120 0.1415 0.1118 0.0930 1.0000 Uiso R . . . . .
H11 H 0.4141 0.3435 0.2750 0.0850 1.0000 Uiso R . . . . .
H12 H 0.3627 0.4086 0.3114 0.1060 1.0000 Uiso R . . . . .
H13 H 0.3306 0.3535 0.3540 0.0971 1.0000 Uiso R . . . . .
H14 H 0.3430 0.2324 0.3580 0.0949 1.0000 Uiso R . . . . .
H16 H 0.4731 -0.1858 0.3184 0.0920 1.0000 Uiso R . . . . .
H17 H 0.4116 -0.2269 0.3583 0.1079 1.0000 Uiso R . . . . .
H18 H 0.3313 -0.1482 0.3813 0.1130 1.0000 Uiso R . . . . .
H19 H 0.3357 -0.0302 0.3712 0.0929 1.0000 Uiso R . . . . .
H21 H 0.4117 -0.0901 0.1073 0.0768 1.0000 Uiso R . . . . .
H22 H 0.3500 -0.1949 0.1107 0.0860 1.0000 Uiso R . . . . .
H23 H 0.3326 -0.2349 0.1569 0.0820 1.0000 Uiso R . . . . .
H24 H 0.3650 -0.1661 0.1987 0.0699 1.0000 Uiso R . . . . .
H26 H 0.3927 0.0614 0.0935 0.0860 1.0000 Uiso R . . . . .
H27 H 0.2758 0.1265 0.0820 0.0941 1.0000 Uiso R . . . . .
H28 H 0.2199 0.1815 0.1199 0.0920 1.0000 Uiso R . . . . .
H29 H 0.2833 0.1790 0.1673 0.0829 1.0000 Uiso R . . . . .
H31 H 0.8406 -0.0148 0.1820 0.1049 1.0000 Uiso R . . . . .
H32 H 0.9323 -0.0747 0.2119 0.1219 1.0000 Uiso R . . . . .
H33 H 0.8977 -0.1127 0.2577 0.1219 1.0000 Uiso R . . . . .
H34 H 0.7723 -0.0839 0.2726 0.1019 1.0000 Uiso R . . . . .
H36 H 0.8113 0.1377 0.1644 0.1180 1.0000 Uiso R . . . . .
H37 H 0.8692 0.2422 0.1791 0.1460 1.0000 Uiso R . . . . .
H38 H 0.8164 0.3043 0.2172 0.1060 1.0000 Uiso R . . . . .
H39 H 0.7117 0.2568 0.2400 0.0829 1.0000 Uiso R . . . . .
H41 H 0.5510 0.2131 0.3850 0.0790 1.0000 Uiso R . . . . .
H42 H 0.6262 0.3137 0.3837 0.0949 1.0000 Uiso R . . . . .
H43 H 0.6771 0.3450 0.3401 0.0859 1.0000 Uiso R . . . . .
H44 H 0.6481 0.2776 0.2981 0.0790 1.0000 Uiso R . . . . .
H46 H 0.5772 0.0410 0.3986 0.0949 1.0000 Uiso R . . . . .
H47 H 0.6778 -0.0386 0.4120 0.1080 1.0000 Uiso R . . . . .
H48 H 0.7362 -0.0950 0.3753 0.1069 1.0000 Uiso R . . . . .
H49 H 0.6908 -0.0747 0.3267 0.0900 1.0000 Uiso R . . . . .
H51 H 0.1456 0.1499 0.3060 0.0920 1.0000 Uiso R . . . . .
H52 H 0.0616 0.2075 0.2731 0.0969 1.0000 Uiso R . . . . .
H53 H 0.1050 0.2408 0.2289 0.1040 1.0000 Uiso R . . . . .
H54 H 0.2303 0.2046 0.2174 0.0820 1.0000 Uiso R . . . . .
H56 H 0.1598 -0.0054 0.3156 0.0950 1.0000 Uiso R . . . . .
H57 H 0.1066 -0.1128 0.3018 0.0940 1.0000 Uiso R . . . . .
H58 H 0.1787 -0.1832 0.2733 0.0910 1.0000 Uiso R . . . . .
H59 H 0.2938 -0.1416 0.2549 0.0799 1.0000 Uiso R . . . . .
H61 H 0.7263 -0.0552 0.5665 0.0749 1.0000 Uiso R . . . . .
H62 H 0.6071 -0.0067 0.5766 0.0900 1.0000 Uiso R . . . . .
H63 H 0.5764 0.1064 0.5627 0.0829 1.0000 Uiso R . . . . .
H64 H 0.6599 0.1656 0.5338 0.0780 1.0000 Uiso R . . . . .
H66 H 1.0408 0.2444 0.4267 0.0949 1.0000 Uiso R . . . . .
H67 H 0.9845 0.3538 0.4169 0.1010 1.0000 Uiso R . . . . .
H68 H 0.8704 0.3865 0.4371 0.1110 1.0000 Uiso R . . . . .
H69 H 0.8148 0.3135 0.4692 0.0899 1.0000 Uiso R . . . . .
H71 H 0.8363 0.2401 0.5891 0.0900 1.0000 Uiso R . . . . .
H72 H 0.8366 0.1966 0.6352 0.0899 1.0000 Uiso R . . . . .
H73 H 0.8834 0.0848 0.6458 0.1000 1.0000 Uiso R . . . . .
H74 H 0.9353 0.0221 0.6077 0.0829 1.0000 Uiso R . . . . .
H76 H 0.9299 0.3339 0.5478 0.0929 1.0000 Uiso R . . . . .
H77 H 1.0472 0.3982 0.5506 0.1020 1.0000 Uiso R . . . . .
H78 H 1.1627 0.3473 0.5354 0.0961 1.0000 Uiso R . . . . .
H79 H 1.1599 0.2362 0.5184 0.0830 1.0000 Uiso R . . . . .
H81 H 0.6974 0.1721 0.4116 0.0830 1.0000 Uiso R . . . . .
H82 H 0.7197 0.1602 0.3626 0.0889 1.0000 Uiso R . . . . .
H83 H 0.8351 0.0999 0.3514 0.0938 1.0000 Uiso R . . . . .
H84 H 0.9277 0.0601 0.3894 0.0840 1.0000 Uiso R . . . . .
H86 H 0.5999 0.0859 0.4581 0.0880 1.0000 Uiso R . . . . .
H87 H 0.5158 -0.0050 0.4630 0.1070 1.0000 Uiso R . . . . .
H88 H 0.5733 -0.1141 0.4758 0.1110 1.0000 Uiso R . . . . .
H89 H 0.7110 -0.1226 0.4860 0.0949 1.0000 Uiso R . . . . .
H151 H 0.6892 0.0013 0.1257 0.1320 1.0000 Uiso R . . . . .
H152 H 0.7660 0.0129 0.1290 0.1319 1.0000 Uiso R . . . . .
H162 H 0.2154 0.0973 0.3604 0.1299 1.0000 Uiso R . . . . .
H161 H 0.2949 0.1063 0.3642 0.1300 1.0000 Uiso R . . . . .
H241 H 0.6362 0.2190 0.4671 0.1260 1.0000 Uiso R . . . . .
H242 H 0.7048 0.2388 0.4819 0.1260 1.0000 Uiso R . . . . .


_refine_ls_extinction_coef       320(50)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.12371(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.35(2) yes
C1 . N1 . 1.361(17) yes
C1 . H1 . 0.928 no
C2 . C3 . 1.35(2) yes
C2 . H2 . 0.928 no
C3 . C4 . 1.39(2) yes
C3 . H3 . 0.932 no
C4 . C5 . 1.373(19) yes
C4 . H4 . 0.931 no
C5 . N1 . 1.323(16) yes
C5 . O11 . 1.326(15) yes
C6 . C7 . 1.37(2) yes
C6 . N2 . 1.328(17) yes
C6 . H6 . 0.926 no
C7 . C8 . 1.38(2) yes
C7 . H7 . 0.929 no
C8 . C9 . 1.38(2) yes
C8 . H8 . 0.929 no
C9 . C10 . 1.40(2) yes
C9 . H9 . 0.928 no
C10 . N2 . 1.326(18) yes
C10 . O12 . 1.325(17) yes
C11 . C12 . 1.39(2) yes
C11 . N3 . 1.371(18) yes
C11 . H11 . 0.931 no
C12 . C13 . 1.38(2) yes
C12 . H12 . 0.930 no
C13 . C14 . 1.40(2) yes
C13 . H13 . 0.929 no
C14 . C15 . 1.40(2) yes
C14 . H14 . 0.931 no
C15 . N3 . 1.328(17) yes
C15 . O13 . 1.329(16) yes
C16 . C17 . 1.38(2) yes
C16 . N4 . 1.352(18) yes
C16 . H16 . 0.930 no
C17 . C18 . 1.39(2) yes
C17 . H17 . 0.931 no
C18 . C19 . 1.38(2) yes
C18 . H18 . 0.929 no
C19 . C20 . 1.40(2) yes
C19 . H19 . 0.931 no
C20 . N4 . 1.342(18) yes
C20 . O14 . 1.317(16) yes
C21 . C22 . 1.349(19) yes
C21 . N5 . 1.356(16) yes
C21 . H21 . 0.929 no
C22 . C23 . 1.34(2) yes
C22 . H22 . 0.928 no
C23 . C24 . 1.386(18) yes
C23 . H23 . 0.931 no
C24 . C25 . 1.407(19) yes
C24 . H24 . 0.934 no
C25 . N5 . 1.340(16) yes
C25 . O3 . 1.324(14) yes
C26 . C27 . 1.37(2) yes
C26 . N6 . 1.377(17) yes
C26 . H26 . 0.929 no
C27 . C28 . 1.37(2) yes
C27 . H27 . 0.927 no
C28 . C29 . 1.343(19) yes
C28 . H28 . 0.930 no
C29 . C30 . 1.401(19) yes
C29 . H29 . 0.930 no
C30 . N6 . 1.326(17) yes
C30 . O4 . 1.345(15) yes
C31 . C32 . 1.31(3) yes
C31 . N7 . 1.37(2) yes
C31 . H31 . 0.929 no
C32 . C33 . 1.40(3) yes
C32 . H32 . 0.927 no
C33 . C34 . 1.39(3) yes
C33 . H33 . 0.926 no
C34 . C35 . 1.42(2) yes
C34 . H34 . 0.930 no
C35 . N7 . 1.332(19) yes
C35 . O7 . 1.302(18) yes
C36 . C37 . 1.36(2) yes
C36 . N8 . 1.36(2) yes
C36 . H36 . 0.930 no
C37 . C38 . 1.41(2) yes
C37 . H37 . 0.931 no
C38 . C39 . 1.37(2) yes
C38 . H38 . 0.931 no
C39 . C40 . 1.398(19) yes
C39 . H39 . 0.930 no
C40 . N8 . 1.325(17) yes
C40 . O8 . 1.306(15) yes
C41 . C42 . 1.37(2) yes
C41 . N9 . 1.365(17) yes
C41 . H41 . 0.933 no
C42 . C43 . 1.38(2) yes
C42 . H42 . 0.931 no
C43 . C44 . 1.37(2) yes
C43 . H43 . 0.927 no
C44 . C45 . 1.403(19) yes
C44 . H44 . 0.929 no
C45 . N9 . 1.360(16) yes
C45 . O9 . 1.310(15) yes
C46 . C47 . 1.36(2) yes
C46 . N10 . 1.354(18) yes
C46 . H46 . 0.929 no
C47 . C48 . 1.35(2) yes
C47 . H47 . 0.927 no
C48 . C49 . 1.35(2) yes
C48 . H48 . 0.929 no
C49 . C50 . 1.39(2) yes
C49 . H49 . 0.926 no
C50 . N10 . 1.351(19) yes
C50 . O10 . 1.342(17) yes
C51 . C52 . 1.30(2) yes
C51 . N11 . 1.352(19) yes
C51 . H51 . 0.927 no
C52 . C53 . 1.36(2) yes
C52 . H52 . 0.928 no
C53 . C54 . 1.37(2) yes
C53 . H53 . 0.926 no
C54 . C55 . 1.42(2) yes
C54 . H54 . 0.930 no
C55 . N11 . 1.331(19) yes
C55 . O5 . 1.334(17) yes
C56 . C57 . 1.37(2) yes
C56 . N12 . 1.362(19) yes
C56 . H56 . 0.927 no
C57 . C58 . 1.36(2) yes
C57 . H57 . 0.926 no
C58 . C59 . 1.38(2) yes
C58 . H58 . 0.928 no
C59 . C60 . 1.378(19) yes
C59 . H59 . 0.929 no
C60 . N12 . 1.346(18) yes
C60 . O6 . 1.309(16) yes
C61 . C62 . 1.35(2) yes
C61 . N13 . 1.332(17) yes
C61 . H61 . 0.931 no
C62 . C63 . 1.37(2) yes
C62 . H62 . 0.928 no
C63 . C64 . 1.36(2) yes
C63 . H63 . 0.928 no
C64 . C65 . 1.38(2) yes
C64 . H64 . 0.931 no
C65 . N13 . 1.356(18) yes
C65 . O23 . 1.328(16) yes
C65 . Cu9 . 2.804(17) yes
C66 . C67 . 1.38(2) yes
C66 . N14 . 1.367(18) yes
C66 . H66 . 0.931 no
C67 . C68 . 1.34(2) yes
C67 . H67 . 0.930 no
C68 . C69 . 1.36(2) yes
C68 . H68 . 0.932 no
C69 . C70 . 1.39(2) yes
C69 . H69 . 0.934 no
C70 . N14 . 1.319(17) yes
C70 . O22 . 1.327(16) yes
C71 . C72 . 1.35(2) yes
C71 . N15 . 1.354(18) yes
C71 . H71 . 0.928 no
C72 . C73 . 1.37(2) yes
C72 . H72 . 0.927 no
C73 . C74 . 1.40(2) yes
C73 . H73 . 0.932 no
C74 . C75 . 1.378(19) yes
C74 . H74 . 0.930 no
C75 . N15 . 1.351(17) yes
C75 . O19 . 1.325(16) yes
C76 . C77 . 1.35(2) yes
C76 . N16 . 1.361(19) yes
C76 . H76 . 0.929 no
C77 . C78 . 1.39(2) yes
C77 . H77 . 0.929 no
C78 . C79 . 1.34(2) yes
C78 . H78 . 0.928 no
C79 . C80 . 1.39(2) yes
C79 . H79 . 0.932 no
C80 . N16 . 1.327(18) yes
C80 . O18 . 1.370(17) yes
C81 . C82 . 1.38(2) yes
C81 . N17 . 1.349(17) yes
C81 . H81 . 0.932 no
C82 . C83 . 1.39(2) yes
C82 . H82 . 0.932 no
C83 . C84 . 1.35(2) yes
C83 . H83 . 0.931 no
C84 . C85 . 1.394(19) yes
C84 . H84 . 0.933 no
C85 . N17 . 1.334(17) yes
C85 . O20 . 1.324(15) yes
C86 . C87 . 1.34(2) yes
C86 . N18 . 1.347(18) yes
C86 . H86 . 0.929 no
C87 . C88 . 1.39(2) yes
C87 . H87 . 0.930 no
C88 . C89 . 1.35(2) yes
C88 . H88 . 0.930 no
C89 . C90 . 1.41(2) yes
C89 . H89 . 0.928 no
C90 . N18 . 1.340(18) yes
C90 . O21 . 1.312(17) yes
N13 . Cu9 . 1.945(11) yes
N14 . Cu10 . 1.974(10) yes
N15 . Cu12 . 1.984(11) yes
N16 . Cu12 . 1.973(12) yes
N17 . Cu11 . 1.983(10) yes
N18 . Cu11 . 1.976(11) yes
O17 . Y3 2_756 2.266(8) yes
O17 . Cu10 2_756 1.879(8) yes
O17 . Y3 . 2.220(8) yes
O17 . Cu9 . 1.870(9) yes
O18 . Y3 2_756 2.308(8) yes
O18 . Cu10 . 2.111(9) yes
O19 . Y3 2_756 2.295(9) yes
O19 . Cu9 . 2.114(8) yes
O20 . Y3 . 2.301(8) yes
O20 . Cu10 . 2.113(9) yes
O20 . Cu11 . 2.854(9) yes
O21 . Y3 . 2.324(9) yes
O21 . Cu9 . 2.117(8) yes
O22 . Cu10 . 2.800(9) yes
O22 . Cu12 . 2.003(8) yes
O22 . Cu11 . 1.951(9) yes
O23 . Cu9 . 2.803(9) yes
O23 . Cu12 . 1.997(9) yes
O23 . Cu11 . 2.002(8) yes
O24 . Cu11 . 2.311(11) yes
O24 . H242 . 0.820 no
O24 . H241 . 0.820 no
Y3 . Y3 2_756 3.697(2) yes
Y3 . Cu10 2_756 3.352(2) yes
Y3 . Cu9 . 3.349(2) yes
Y3 . Cl8 . 2.617(4) yes
Cl1 . Cu1 . 2.450(4) yes
Cl1 . Cu2 . 2.445(4) yes
Cl2 . Cu3 . 2.404(4) yes
Cl2 . Cu4 . 2.470(4) yes
Cl3 . Y2 . 2.652(4) yes
Cl4 . Y1 . 2.598(4) yes
Cl5 . Cu5 . 2.541(4) yes
Cl6 . Cu8 . 2.584(5) yes
N1 . Cu1 . 1.946(10) yes
N2 . Cu3 . 1.948(11) yes
N3 . Cu4 . 1.928(10) yes
N4 . Cu2 . 1.945(11) yes
N5 . Cu5 . 1.973(10) yes
N6 . Cu5 . 1.966(11) yes
N7 . Cu6 . 1.981(12) yes
N8 . Cu6 . 1.973(11) yes
N9 . Cu8 . 1.976(10) yes
N10 . Cu8 . 1.969(11) yes
N11 . Cu7 . 1.967(12) yes
N12 . Cu7 . 1.970(11) yes
O1 . Cu1 . 1.876(8) yes
O1 . Cu2 . 1.876(8) yes
O1 . Y2 . 2.227(7) yes
O1 . Y1 . 2.259(7) yes
O2 . Cu3 . 1.858(8) yes
O2 . Cu4 . 1.866(8) yes
O2 . Y2 . 2.273(8) yes
O2 . Y1 . 2.251(8) yes
O3 . Cu1 . 2.140(8) yes
O3 . Y1 . 2.299(8) yes
O4 . Cu3 . 2.139(8) yes
O4 . Y1 . 2.313(8) yes
O5 . Cu4 . 2.145(9) yes
O5 . Cu7 . 2.877(9) yes
O5 . Y1 . 2.320(9) yes
O6 . Cu2 . 2.126(8) yes
O6 . Y1 . 2.296(8) yes
O7 . Cu1 . 2.107(8) yes
O7 . Y2 . 2.327(9) yes
O8 . Cu3 . 2.201(8) yes
O8 . Cu6 . 2.790(9) yes
O8 . Y2 . 2.292(9) yes
O9 . Cu4 . 2.185(8) yes
O9 . Y2 . 2.282(8) yes
O10 . Cu2 . 2.078(9) yes
O10 . Y2 . 2.304(9) yes
O11 . Cu1 . 2.806(9) yes
O11 . Cu5 . 2.026(9) yes
O11 . Cu6 . 1.967(8) yes
O12 . Cu3 . 2.809(9) yes
O12 . Cu5 . 1.978(8) yes
O12 . Cu6 . 1.971(9) yes
O13 . Cu4 . 2.818(9) yes
O13 . Cu7 . 1.972(8) yes
O13 . Cu8 . 1.998(9) yes
O14 . Cu2 . 2.839(9) yes
O14 . Cu7 . 1.986(9) yes
O14 . Cu8 . 2.018(9) yes
O15 . Cu6 . 2.429(10) yes
O15 . H151 . 0.819 no
O15 . H152 . 0.828 no
O16 . Cu7 . 2.325(10) yes
O16 . H162 . 0.831 no
O16 . H161 . 0.822 no
Cu1 . Cu2 . 3.027(3) yes
Cu1 . Cu6 . 3.768(3) yes
Cu1 . Y2 . 3.366(2) yes
Cu1 . Y1 . 3.379(2) yes
Cu2 . Cu8 . 3.841(3) yes
Cu2 . Y2 . 3.342(2) yes
Cu2 . Y1 . 3.368(2) yes
Cu3 . Cu4 . 3.019(3) yes
Cu3 . Cu6 . 3.792(3) yes
Cu3 . Y2 . 3.397(2) yes
Cu3 . Y1 . 3.360(2) yes
Cu4 . Cu7 . 3.817(3) yes
Cu4 . Y2 . 3.347(2) yes
Cu4 . Y1 . 3.384(2) yes
Cu5 . Cu6 . 3.132(3) yes
Cu7 . Cu8 . 3.126(3) yes
Cu9 . Cu10 2_756 3.047(3) yes
Cu9 . Cu11 . 3.841(3) yes
Cu9 . Cl7 . 2.457(4) yes
Cu10 . Cl7 2_756 2.476(4) yes
Cu12 . Cu11 . 3.148(3) yes
Cu12 . Cl9 . 2.506(5) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . N1 . 122.8(14) yes
C2 . C1 . H1 . 118.9 no
N1 . C1 . H1 . 118.3 no
C1 . C2 . C3 . 118.7(15) yes
C1 . C2 . H2 . 120.7 no
C3 . C2 . H2 . 120.7 no
C2 . C3 . C4 . 120.1(15) yes
C2 . C3 . H3 . 120.3 no
C4 . C3 . H3 . 119.6 no
C3 . C4 . C5 . 117.9(15) yes
C3 . C4 . H4 . 121.2 no
C5 . C4 . H4 . 120.9 no
C4 . C5 . N1 . 122.2(13) yes
C4 . C5 . O11 . 121.2(13) yes
N1 . C5 . O11 . 116.6(12) yes
C7 . C6 . N2 . 122.7(14) yes
C7 . C6 . H6 . 118.5 no
N2 . C6 . H6 . 118.8 no
C6 . C7 . C8 . 118.2(14) yes
C6 . C7 . H7 . 120.9 no
C8 . C7 . H7 . 120.8 no
C7 . C8 . C9 . 119.3(15) yes
C7 . C8 . H8 . 120.3 no
C9 . C8 . H8 . 120.4 no
C8 . C9 . C10 . 119.0(14) yes
C8 . C9 . H9 . 120.5 no
C10 . C9 . H9 . 120.5 no
C9 . C10 . N2 . 120.5(14) yes
C9 . C10 . O12 . 120.5(14) yes
N2 . C10 . O12 . 119.0(12) yes
C12 . C11 . N3 . 122.5(15) yes
C12 . C11 . H11 . 118.5 no
N3 . C11 . H11 . 119.0 no
C11 . C12 . C13 . 118.6(15) yes
C11 . C12 . H12 . 120.9 no
C13 . C12 . H12 . 120.4 no
C12 . C13 . C14 . 119.6(15) yes
C12 . C13 . H13 . 120.4 no
C14 . C13 . H13 . 119.9 no
C13 . C14 . C15 . 117.9(16) yes
C13 . C14 . H14 . 121.0 no
C15 . C14 . H14 . 121.1 no
C14 . C15 . N3 . 123.6(14) yes
C14 . C15 . O13 . 120.4(14) yes
N3 . C15 . O13 . 115.8(12) yes
C17 . C16 . N4 . 123.9(16) yes
C17 . C16 . H16 . 118.2 no
N4 . C16 . H16 . 117.9 no
C16 . C17 . C18 . 115.9(15) yes
C16 . C17 . H17 . 122.0 no
C18 . C17 . H17 . 122.2 no
C17 . C18 . C19 . 122.3(16) yes
C17 . C18 . H18 . 119.1 no
C19 . C18 . H18 . 118.6 no
C18 . C19 . C20 . 117.1(16) yes
C18 . C19 . H19 . 121.7 no
C20 . C19 . H19 . 121.2 no
C19 . C20 . N4 . 122.1(14) yes
C19 . C20 . O14 . 120.0(15) yes
N4 . C20 . O14 . 117.9(12) yes
C22 . C21 . N5 . 125.0(13) yes
C22 . C21 . H21 . 117.7 no
N5 . C21 . H21 . 117.3 no
C21 . C22 . C23 . 116.4(13) yes
C21 . C22 . H22 . 121.8 no
C23 . C22 . H22 . 121.8 no
C22 . C23 . C24 . 122.4(14) yes
C22 . C23 . H23 . 119.0 no
C24 . C23 . H23 . 118.6 no
C23 . C24 . C25 . 117.9(13) yes
C23 . C24 . H24 . 121.4 no
C25 . C24 . H24 . 120.7 no
C24 . C25 . N5 . 119.9(11) yes
C24 . C25 . O3 . 120.7(12) yes
N5 . C25 . O3 . 119.4(12) yes
C27 . C26 . N6 . 121.7(14) yes
C27 . C26 . H26 . 119.6 no
N6 . C26 . H26 . 118.7 no
C26 . C27 . C28 . 117.9(14) yes
C26 . C27 . H27 . 121.1 no
C28 . C27 . H27 . 120.9 no
C27 . C28 . C29 . 121.9(16) yes
C27 . C28 . H28 . 119.2 no
C29 . C28 . H28 . 118.9 no
C28 . C29 . C30 . 118.0(15) yes
C28 . C29 . H29 . 121.1 no
C30 . C29 . H29 . 120.9 no
C29 . C30 . N6 . 122.0(12) yes
C29 . C30 . O4 . 120.4(13) yes
N6 . C30 . O4 . 117.6(12) yes
C32 . C31 . N7 . 123(2) yes
C32 . C31 . H31 . 118.2 no
N7 . C31 . H31 . 118.4 no
C31 . C32 . C33 . 118.1(19) yes
C31 . C32 . H32 . 121.0 no
C33 . C32 . H32 . 121.0 no
C32 . C33 . C34 . 120.9(18) yes
C32 . C33 . H33 . 120.1 no
C34 . C33 . H33 . 119.0 no
C33 . C34 . C35 . 117.5(19) yes
C33 . C34 . H34 . 121.4 no
C35 . C34 . H34 . 121.1 no
C34 . C35 . N7 . 120.0(16) yes
C34 . C35 . O7 . 122.5(16) yes
N7 . C35 . O7 . 117.5(12) yes
C37 . C36 . N8 . 121.8(17) yes
C37 . C36 . H36 . 119.1 no
N8 . C36 . H36 . 119.2 no
C36 . C37 . C38 . 118.2(17) yes
C36 . C37 . H37 . 121.1 no
C38 . C37 . H37 . 120.7 no
C37 . C38 . C39 . 119.7(15) yes
C37 . C38 . H38 . 120.2 no
C39 . C38 . H38 . 120.1 no
C38 . C39 . C40 . 119.0(15) yes
C38 . C39 . H39 . 120.4 no
C40 . C39 . H39 . 120.6 no
C39 . C40 . N8 . 120.8(14) yes
C39 . C40 . O8 . 122.3(13) yes
N8 . C40 . O8 . 116.9(11) yes
C42 . C41 . N9 . 121.8(14) yes
C42 . C41 . H41 . 119.4 no
N9 . C41 . H41 . 118.8 no
C41 . C42 . C43 . 119.2(14) yes
C41 . C42 . H42 . 120.4 no
C43 . C42 . H42 . 120.4 no
C42 . C43 . C44 . 119.7(14) yes
C42 . C43 . H43 . 120.0 no
C44 . C43 . H43 . 120.3 no
C43 . C44 . C45 . 119.7(14) yes
C43 . C44 . H44 . 120.0 no
C45 . C44 . H44 . 120.3 no
C44 . C45 . N9 . 120.2(12) yes
C44 . C45 . O9 . 122.8(12) yes
N9 . C45 . O9 . 116.9(11) yes
C47 . C46 . N10 . 123.9(16) yes
C47 . C46 . H46 . 118.3 no
N10 . C46 . H46 . 117.8 no
C46 . C47 . C48 . 117.7(15) yes
C46 . C47 . H47 . 121.3 no
C48 . C47 . H47 . 121.0 no
C47 . C48 . C49 . 120.7(16) yes
C47 . C48 . H48 . 119.8 no
C49 . C48 . H48 . 119.5 no
C48 . C49 . C50 . 119.9(16) yes
C48 . C49 . H49 . 120.0 no
C50 . C49 . H49 . 120.0 no
C49 . C50 . N10 . 120.4(14) yes
C49 . C50 . O10 . 122.8(15) yes
N10 . C50 . O10 . 116.7(13) yes
C52 . C51 . N11 . 124.3(16) yes
C52 . C51 . H51 . 118.0 no
N11 . C51 . H51 . 117.7 no
C51 . C52 . C53 . 119.1(16) yes
C51 . C52 . H52 . 120.7 no
C53 . C52 . H52 . 120.2 no
C52 . C53 . C54 . 119.9(16) yes
C52 . C53 . H53 . 120.5 no
C54 . C53 . H53 . 119.6 no
C53 . C54 . C55 . 118.6(15) yes
C53 . C54 . H54 . 120.7 no
C55 . C54 . H54 . 120.7 no
C54 . C55 . N11 . 119.1(14) yes
C54 . C55 . O5 . 119.7(14) yes
N11 . C55 . O5 . 121.2(13) yes
C57 . C56 . N12 . 122.7(16) yes
C57 . C56 . H56 . 118.5 no
N12 . C56 . H56 . 118.8 no
C56 . C57 . C58 . 117.3(15) yes
C56 . C57 . H57 . 121.5 no
C58 . C57 . H57 . 121.2 no
C57 . C58 . C59 . 120.9(15) yes
C57 . C58 . H58 . 119.3 no
C59 . C58 . H58 . 119.8 no
C58 . C59 . C60 . 119.6(15) yes
C58 . C59 . H59 . 120.3 no
C60 . C59 . H59 . 120.1 no
C59 . C60 . N12 . 120.2(14) yes
C59 . C60 . O6 . 122.2(14) yes
N12 . C60 . O6 . 117.7(12) yes
C62 . C61 . N13 . 121.7(14) yes
C62 . C61 . H61 . 119.0 no
N13 . C61 . H61 . 119.3 no
C61 . C62 . C63 . 119.8(15) yes
C61 . C62 . H62 . 120.2 no
C63 . C62 . H62 . 120.0 no
C62 . C63 . C64 . 119.8(15) yes
C62 . C63 . H63 . 120.1 no
C64 . C63 . H63 . 120.1 no
C63 . C64 . C65 . 117.9(15) yes
C63 . C64 . H64 . 121.2 no
C65 . C64 . H64 . 120.8 no
C64 . C65 . N13 . 122.2(14) yes
C64 . C65 . O23 . 122.6(15) yes
N13 . C65 . O23 . 115.2(13) yes
C64 . C65 . Cu9 . 161.0(12) yes
N13 . C65 . Cu9 . 38.9(7) yes
O23 . C65 . Cu9 . 76.2(8) yes
C67 . C66 . N14 . 117.9(15) yes
C67 . C66 . H66 . 121.1 no
N14 . C66 . H66 . 121.1 no
C66 . C67 . C68 . 120.6(15) yes
C66 . C67 . H67 . 119.3 no
C68 . C67 . H67 . 120.1 no
C67 . C68 . C69 . 120.0(16) yes
C67 . C68 . H68 . 120.1 no
C69 . C68 . H68 . 119.9 no
C68 . C69 . C70 . 119.9(15) yes
C68 . C69 . H69 . 119.9 no
C70 . C69 . H69 . 120.2 no
C69 . C70 . N14 . 119.2(14) yes
C69 . C70 . O22 . 123.5(14) yes
N14 . C70 . O22 . 117.2(12) yes
C72 . C71 . N15 . 124.1(16) yes
C72 . C71 . H71 . 118.2 no
N15 . C71 . H71 . 117.7 no
C71 . C72 . C73 . 119.7(15) yes
C71 . C72 . H72 . 120.2 no
C73 . C72 . H72 . 120.1 no
C72 . C73 . C74 . 117.5(15) yes
C72 . C73 . H73 . 121.3 no
C74 . C73 . H73 . 121.2 no
C73 . C74 . C75 . 120.2(15) yes
C73 . C74 . H74 . 119.8 no
C75 . C74 . H74 . 119.9 no
C74 . C75 . N15 . 121.3(13) yes
C74 . C75 . O19 . 122.3(13) yes
N15 . C75 . O19 . 116.2(11) yes
C77 . C76 . N16 . 122.3(16) yes
C77 . C76 . H76 . 119.0 no
N16 . C76 . H76 . 118.7 no
C76 . C77 . C78 . 117.6(16) yes
C76 . C77 . H77 . 121.4 no
C78 . C77 . H77 . 121.0 no
C77 . C78 . C79 . 121.6(16) yes
C77 . C78 . H78 . 119.4 no
C79 . C78 . H78 . 119.1 no
C78 . C79 . C80 . 118.0(15) yes
C78 . C79 . H79 . 121.0 no
C80 . C79 . H79 . 120.9 no
C79 . C80 . N16 . 122.0(14) yes
C79 . C80 . O18 . 120.0(14) yes
N16 . C80 . O18 . 117.9(14) yes
C82 . C81 . N17 . 121.7(15) yes
C82 . C81 . H81 . 119.1 no
N17 . C81 . H81 . 119.2 no
C81 . C82 . C83 . 119.0(14) yes
C81 . C82 . H82 . 120.7 no
C83 . C82 . H82 . 120.3 no
C82 . C83 . C84 . 119.4(14) yes
C82 . C83 . H83 . 120.9 no
C84 . C83 . H83 . 119.7 no
C83 . C84 . C85 . 119.3(15) yes
C83 . C84 . H84 . 120.7 no
C85 . C84 . H84 . 120.0 no
C84 . C85 . N17 . 121.8(12) yes
C84 . C85 . O20 . 121.1(14) yes
N17 . C85 . O20 . 117.1(12) yes
C87 . C86 . N18 . 123.9(16) yes
C87 . C86 . H86 . 118.3 no
N18 . C86 . H86 . 117.9 no
C86 . C87 . C88 . 118.3(16) yes
C86 . C87 . H87 . 120.7 no
C88 . C87 . H87 . 120.9 no
C87 . C88 . C89 . 118.5(16) yes
C87 . C88 . H88 . 121.0 no
C89 . C88 . H88 . 120.5 no
C88 . C89 . C90 . 121.6(16) yes
C88 . C89 . H89 . 119.0 no
C90 . C89 . H89 . 119.4 no
C89 . C90 . N18 . 118.6(14) yes
C89 . C90 . O21 . 122.8(14) yes
N18 . C90 . O21 . 118.5(13) yes
C65 . N13 . C61 . 118.4(12) yes
C65 . N13 . Cu9 . 115.1(10) yes
C61 . N13 . Cu9 . 126.5(10) yes
C66 . N14 . C70 . 122.4(13) yes
C66 . N14 . Cu10 . 123.6(11) yes
C70 . N14 . Cu10 . 113.9(9) yes
C71 . N15 . C75 . 117.0(12) yes
C71 . N15 . Cu12 . 124.8(10) yes
C75 . N15 . Cu12 . 118.0(9) yes
C76 . N16 . C80 . 118.5(13) yes
C76 . N16 . Cu12 . 122.4(12) yes
C80 . N16 . Cu12 . 119.1(10) yes
C81 . N17 . C85 . 118.9(12) yes
C81 . N17 . Cu11 . 125.7(11) yes
C85 . N17 . Cu11 . 115.3(9) yes
C86 . N18 . C90 . 119.1(13) yes
C86 . N18 . Cu11 . 124.8(11) yes
C90 . N18 . Cu11 . 115.8(10) yes
Y3 2_756 O17 . Cu10 2_756 109.1(4) yes
Y3 2_756 O17 . Y3 . 111.0(4) yes
Cu10 2_756 O17 . Y3 . 109.4(4) yes
Y3 2_756 O17 . Cu9 . 109.0(4) yes
Cu10 2_756 O17 . Cu9 . 108.7(4) yes
Y3 . O17 . Cu9 . 109.6(4) yes
C80 . O18 . Y3 2_756 137.6(7) yes
C80 . O18 . Cu10 . 123.9(7) yes
Y3 2_756 O18 . Cu10 . 98.6(3) yes
C75 . O19 . Y3 2_756 139.8(8) yes
C75 . O19 . Cu9 . 119.6(8) yes
Y3 2_756 O19 . Cu9 . 99.8(3) yes
C85 . O20 . Y3 . 136.8(7) yes
C85 . O20 . Cu10 . 122.8(7) yes
Y3 . O20 . Cu10 . 100.0(3) yes
C85 . O20 . Cu11 . 75.2(8) yes
Y3 . O20 . Cu11 . 106.3(3) yes
Cu10 . O20 . Cu11 . 97.4(3) yes
C90 . O21 . Y3 . 143.7(8) yes
C90 . O21 . Cu9 . 118.4(8) yes
Y3 . O21 . Cu9 . 97.8(4) yes
C70 . O22 . Cu10 . 75.5(8) yes
C70 . O22 . Cu12 . 125.2(8) yes
Cu10 . O22 . Cu12 . 108.4(3) yes
C70 . O22 . Cu11 . 127.3(8) yes
Cu10 . O22 . Cu11 . 103.4(3) yes
Cu12 . O22 . Cu11 . 105.5(4) yes
C65 . O23 . Cu9 . 76.4(8) yes
C65 . O23 . Cu12 . 127.4(8) yes
Cu9 . O23 . Cu12 . 109.7(3) yes
C65 . O23 . Cu11 . 125.6(8) yes
Cu9 . O23 . Cu11 . 104.9(3) yes
Cu12 . O23 . Cu11 . 103.8(4) yes
Cu11 . O24 . H242 . 106.4 no
Cu11 . O24 . H241 . 145.3 no
H242 . O24 . H241 . 105.0 no
Y3 2_756 Y3 . Cu10 2_756 57.13(4) yes
Y3 2_756 Y3 . O21 . 92.5(2) yes
Cu10 2_756 Y3 . O21 . 84.7(2) yes
Y3 2_756 Y3 . O18 2_756 93.3(2) yes
Cu10 2_756 Y3 . O18 2_756 38.5(2) yes
O21 . Y3 . O18 2_756 95.7(3) yes
Y3 2_756 Y3 . O20 . 91.5(2) yes
Cu10 2_756 Y3 . O20 . 145.5(2) yes
O21 . Y3 . O20 . 82.8(3) yes
O18 2_756 Y3 . O20 . 175.0(3) yes
Y3 2_756 Y3 . O19 2_756 91.6(2) yes
Cu10 2_756 Y3 . O19 2_756 98.5(2) yes
O21 . Y3 . O19 2_756 175.7(3) yes
O18 2_756 Y3 . O19 2_756 85.1(3) yes
O20 . Y3 . O19 2_756 96.0(3) yes
Y3 2_756 Y3 . O17 2_756 34.1(2) yes
Cu10 2_756 Y3 . O17 2_756 86.9(2) yes
O21 . Y3 . O17 2_756 113.8(3) yes
O18 2_756 Y3 . O17 2_756 115.6(3) yes
O20 . Y3 . O17 2_756 69.3(3) yes
Y3 2_756 Y3 . O17 . 34.9(2) yes
Cu10 2_756 Y3 . O17 . 31.9(2) yes
O21 . Y3 . O17 . 70.2(3) yes
O18 2_756 Y3 . O17 . 69.9(3) yes
O20 . Y3 . O17 . 113.8(3) yes
Y3 2_756 Y3 . Cu9 . 56.97(4) yes
Cu10 2_756 Y3 . Cu9 . 54.08(5) yes
O21 . Y3 . Cu9 . 38.8(2) yes
O18 2_756 Y3 . Cu9 . 83.1(2) yes
O20 . Y3 . Cu9 . 98.5(2) yes
Y3 2_756 Y3 . Cl8 . 179.48(11) yes
Cu10 2_756 Y3 . Cl8 . 123.35(11) yes
O21 . Y3 . Cl8 . 87.4(2) yes
O18 2_756 Y3 . Cl8 . 87.2(2) yes
O20 . Y3 . Cl8 . 88.0(2) yes
O19 2_756 Y3 . O17 2_756 69.4(3) yes
O19 2_756 Y3 . O17 . 113.9(3) yes
O17 2_756 Y3 . O17 . 69.0(4) yes
O19 2_756 Y3 . Cu9 . 145.5(2) yes
O17 2_756 Y3 . Cu9 . 86.8(2) yes
O17 . Y3 . Cu9 . 31.7(2) yes
O19 2_756 Y3 . Cl8 . 88.5(2) yes
O17 2_756 Y3 . Cl8 . 145.6(2) yes
O17 . Y3 . Cl8 . 145.4(2) yes
Cu9 . Y3 . Cl8 . 123.04(11) yes
Cu1 . Cl1 . Cu2 . 76.42(11) yes
Cu3 . Cl2 . Cu4 . 76.55(11) yes
C1 . N1 . C5 . 118.2(12) yes
C1 . N1 . Cu1 . 126.6(10) yes
C5 . N1 . Cu1 . 115.0(9) yes
C6 . N2 . C10 . 120.1(12) yes
C6 . N2 . Cu3 . 126.7(10) yes
C10 . N2 . Cu3 . 113.2(9) yes
C11 . N3 . C15 . 117.6(12) yes
C11 . N3 . Cu4 . 125.9(10) yes
C15 . N3 . Cu4 . 116.5(9) yes
C16 . N4 . C20 . 118.6(13) yes
C16 . N4 . Cu2 . 126.3(11) yes
C20 . N4 . Cu2 . 114.4(9) yes
C21 . N5 . C25 . 118.2(11) yes
C21 . N5 . Cu5 . 125.7(9) yes
C25 . N5 . Cu5 . 115.8(8) yes
C26 . N6 . C30 . 118.4(12) yes
C26 . N6 . Cu5 . 122.6(10) yes
C30 . N6 . Cu5 . 118.5(9) yes
C31 . N7 . C35 . 120.1(15) yes
C31 . N7 . Cu6 . 122.8(13) yes
C35 . N7 . Cu6 . 117.1(10) yes
C36 . N8 . C40 . 120.5(12) yes
C36 . N8 . Cu6 . 125.5(11) yes
C40 . N8 . Cu6 . 113.9(9) yes
C41 . N9 . C45 . 119.3(11) yes
C41 . N9 . Cu8 . 123.4(9) yes
C45 . N9 . Cu8 . 117.2(8) yes
C46 . N10 . C50 . 117.4(13) yes
C46 . N10 . Cu8 . 125.2(12) yes
C50 . N10 . Cu8 . 117.4(9) yes
C51 . N11 . C55 . 118.8(14) yes
C51 . N11 . Cu7 . 127.8(12) yes
C55 . N11 . Cu7 . 113.2(10) yes
C56 . N12 . C60 . 119.2(13) yes
C56 . N12 . Cu7 . 124.4(10) yes
C60 . N12 . Cu7 . 116.1(9) yes
Cu1 . O1 . Cu2 . 107.5(4) yes
Cu1 . O1 . Y2 . 109.9(4) yes
Cu2 . O1 . Y2 . 108.7(3) yes
Cu1 . O1 . Y1 . 109.2(3) yes
Cu2 . O1 . Y1 . 108.7(3) yes
Y2 . O1 . Y1 . 112.6(3) yes
Cu3 . O2 . Cu4 . 108.3(4) yes
Cu3 . O2 . Y2 . 110.2(4) yes
Cu4 . O2 . Y2 . 107.5(4) yes
Cu3 . O2 . Y1 . 109.3(4) yes
Cu4 . O2 . Y1 . 110.2(4) yes
Y2 . O2 . Y1 . 111.2(3) yes
C25 . O3 . Cu1 . 120.1(7) yes
C25 . O3 . Y1 . 140.7(7) yes
Cu1 . O3 . Y1 . 99.1(3) yes
C30 . O4 . Cu3 . 127.9(7) yes
C30 . O4 . Y1 . 134.2(7) yes
Cu3 . O4 . Y1 . 97.9(3) yes
C55 . O5 . Cu4 . 123.2(7) yes
C55 . O5 . Cu7 . 72.2(8) yes
Cu4 . O5 . Cu7 . 97.9(3) yes
C55 . O5 . Y1 . 138.3(8) yes
Cu4 . O5 . Y1 . 98.5(3) yes
Cu7 . O5 . Y1 . 104.2(3) yes
C60 . O6 . Cu2 . 122.1(7) yes
C60 . O6 . Y1 . 138.5(7) yes
Cu2 . O6 . Y1 . 99.2(3) yes
C35 . O7 . Cu1 . 125.3(7) yes
C35 . O7 . Y2 . 136.0(7) yes
Cu1 . O7 . Y2 . 98.6(4) yes
C40 . O8 . Cu3 . 117.6(7) yes
C40 . O8 . Cu6 . 76.4(7) yes
Cu3 . O8 . Cu6 . 98.2(3) yes
C40 . O8 . Y2 . 143.4(7) yes
Cu3 . O8 . Y2 . 98.2(3) yes
Cu6 . O8 . Y2 . 107.5(3) yes
C45 . O9 . Cu4 . 119.2(7) yes
C45 . O9 . Y2 . 143.4(7) yes
Cu4 . O9 . Y2 . 97.0(3) yes
C50 . O10 . Cu2 . 119.7(8) yes
C50 . O10 . Y2 . 140.7(8) yes
Cu2 . O10 . Y2 . 99.3(3) yes
C5 . O11 . Cu1 . 75.1(7) yes
C5 . O11 . Cu5 . 125.0(8) yes
Cu1 . O11 . Cu5 . 108.1(3) yes
C5 . O11 . Cu6 . 130.2(8) yes
Cu1 . O11 . Cu6 . 102.9(3) yes
Cu5 . O11 . Cu6 . 103.3(4) yes
C10 . O12 . Cu3 . 74.0(8) yes
C10 . O12 . Cu5 . 127.7(8) yes
Cu3 . O12 . Cu5 . 109.0(4) yes
C10 . O12 . Cu6 . 125.6(8) yes
Cu3 . O12 . Cu6 . 103.6(3) yes
Cu5 . O12 . Cu6 . 105.0(4) yes
C15 . O13 . Cu4 . 75.0(7) yes
C15 . O13 . Cu7 . 128.6(8) yes
Cu4 . O13 . Cu7 . 104.3(3) yes
C15 . O13 . Cu8 . 126.1(8) yes
Cu4 . O13 . Cu8 . 106.4(3) yes
Cu7 . O13 . Cu8 . 103.9(4) yes
C20 . O14 . Cu2 . 74.0(8) yes
C20 . O14 . Cu7 . 126.2(8) yes
Cu2 . O14 . Cu7 . 107.0(3) yes
C20 . O14 . Cu8 . 130.0(8) yes
Cu2 . O14 . Cu8 . 103.2(4) yes
Cu7 . O14 . Cu8 . 102.7(4) yes
Cu6 . O15 . H151 . 104.7 no
Cu6 . O15 . H152 . 136.6 no
H151 . O15 . H152 . 101.7 no
Cu7 . O16 . H162 . 146.4 no
Cu7 . O16 . H161 . 105.4 no
H162 . O16 . H161 . 105.2 no
O3 . Cu1 . Cl1 . 107.1(2) yes
O3 . Cu1 . O7 . 134.4(3) yes
Cl1 . Cu1 . O7 . 113.7(3) yes
O3 . Cu1 . O11 . 74.5(3) yes
Cl1 . Cu1 . O11 . 152.0(2) yes
O7 . Cu1 . O11 . 78.7(3) yes
O3 . Cu1 . N1 . 96.1(4) yes
Cl1 . Cu1 . N1 . 99.6(3) yes
O7 . Cu1 . N1 . 96.3(4) yes
O11 . Cu1 . N1 . 52.9(4) yes
O3 . Cu1 . O1 . 81.0(3) yes
Cl1 . Cu1 . O1 . 87.9(3) yes
O7 . Cu1 . O1 . 81.2(3) yes
O11 . Cu1 . O1 . 119.6(3) yes
N1 . Cu1 . O1 . 172.5(4) yes
O3 . Cu1 . Cu2 . 94.8(2) yes
Cl1 . Cu1 . Cu2 . 51.71(10) yes
O7 . Cu1 . Cu2 . 94.9(3) yes
O11 . Cu1 . Cu2 . 155.75(19) yes
N1 . Cu1 . Cu2 . 151.2(3) yes
O3 . Cu1 . Cu6 . 92.9(2) yes
Cl1 . Cu1 . Cu6 . 159.53(11) yes
O7 . Cu1 . Cu6 . 49.9(2) yes
O11 . Cu1 . Cu6 . 30.60(16) yes
N1 . Cu1 . Cu6 . 73.4(3) yes
O3 . Cu1 . Y2 . 106.1(2) yes
Cl1 . Cu1 . Y2 . 107.25(10) yes
O7 . Cu1 . Y2 . 43.1(2) yes
O11 . Cu1 . Y2 . 98.76(17) yes
N1 . Cu1 . Y2 . 137.7(3) yes
O3 . Cu1 . Y1 . 42.2(2) yes
Cl1 . Cu1 . Y1 . 103.42(10) yes
O7 . Cu1 . Y1 . 107.0(2) yes
O11 . Cu1 . Y1 . 96.06(18) yes
N1 . Cu1 . Y1 . 136.8(3) yes
O1 . Cu1 . Cu2 . 36.2(2) yes
O1 . Cu1 . Cu6 . 99.8(2) yes
Cu2 . Cu1 . Cu6 . 132.53(7) yes
O1 . Cu1 . Y2 . 38.5(2) yes
Cu2 . Cu1 . Y2 . 62.77(5) yes
Cu6 . Cu1 . Y2 . 70.09(5) yes
O1 . Cu1 . Y1 . 39.1(2) yes
Cu2 . Cu1 . Y1 . 63.16(5) yes
Cu6 . Cu1 . Y1 . 94.27(5) yes
Y2 . Cu1 . Y1 . 67.19(4) yes
Cu1 . Cu2 . Cl1 . 51.87(9) yes
Cu1 . Cu2 . O6 . 95.7(2) yes
Cl1 . Cu2 . O6 . 108.1(2) yes
Cu1 . Cu2 . O10 . 96.1(3) yes
Cl1 . Cu2 . O10 . 115.2(3) yes
O6 . Cu2 . O10 . 132.6(3) yes
Cu1 . Cu2 . N4 . 149.9(4) yes
Cl1 . Cu2 . N4 . 98.1(4) yes
O6 . Cu2 . N4 . 94.2(4) yes
O10 . Cu2 . N4 . 97.8(4) yes
Cu1 . Cu2 . O14 . 156.84(19) yes
Cl1 . Cu2 . O14 . 150.6(2) yes
O6 . Cu2 . O14 . 73.3(3) yes
O10 . Cu2 . O14 . 78.1(3) yes
N4 . Cu2 . O14 . 52.9(4) yes
Cu1 . Cu2 . O1 . 36.2(2) yes
Cl1 . Cu2 . O1 . 88.0(3) yes
O6 . Cu2 . O1 . 81.4(3) yes
O10 . Cu2 . O1 . 81.7(3) yes
N4 . Cu2 . O1 . 173.4(5) yes
Cu1 . Cu2 . Cu8 . 134.56(7) yes
Cl1 . Cu2 . Cu8 . 157.68(11) yes
O6 . Cu2 . Cu8 . 93.1(2) yes
O10 . Cu2 . Cu8 . 48.5(3) yes
N4 . Cu2 . Cu8 . 72.9(4) yes
Cu1 . Cu2 . Y2 . 63.58(5) yes
Cl1 . Cu2 . Y2 . 108.11(11) yes
O6 . Cu2 . Y2 . 106.1(2) yes
O10 . Cu2 . Y2 . 42.9(2) yes
N4 . Cu2 . Y2 . 139.3(3) yes
Cu1 . Cu2 . Y1 . 63.53(5) yes
Cl1 . Cu2 . Y1 . 103.85(10) yes
O6 . Cu2 . Y1 . 42.3(2) yes
O10 . Cu2 . Y1 . 106.7(2) yes
N4 . Cu2 . Y1 . 135.5(4) yes
O14 . Cu2 . O1 . 120.7(3) yes
O14 . Cu2 . Cu8 . 30.75(18) yes
O1 . Cu2 . Cu8 . 102.3(2) yes
O14 . Cu2 . Y2 . 99.27(18) yes
O1 . Cu2 . Y2 . 39.1(2) yes
Cu8 . Cu2 . Y2 . 71.13(5) yes
O14 . Cu2 . Y1 . 96.31(18) yes
O1 . Cu2 . Y1 . 39.4(2) yes
Cu8 . Cu2 . Y1 . 96.45(6) yes
Y2 . Cu2 . Y1 . 67.59(4) yes
O8 . Cu3 . O4 . 131.9(3) yes
O8 . Cu3 . Cl2 . 103.7(2) yes
O4 . Cu3 . Cl2 . 120.0(3) yes
O8 . Cu3 . O12 . 75.9(3) yes
O4 . Cu3 . O12 . 74.6(3) yes
Cl2 . Cu3 . O12 . 151.7(2) yes
O8 . Cu3 . N2 . 95.8(4) yes
O4 . Cu3 . N2 . 96.3(4) yes
Cl2 . Cu3 . N2 . 98.8(3) yes
O12 . Cu3 . N2 . 53.8(4) yes
O8 . Cu3 . O2 . 80.6(3) yes
O4 . Cu3 . O2 . 81.7(3) yes
Cl2 . Cu3 . O2 . 88.2(3) yes
O12 . Cu3 . O2 . 119.1(3) yes
N2 . Cu3 . O2 . 172.8(4) yes
O8 . Cu3 . Cu4 . 95.3(2) yes
O4 . Cu3 . Cu4 . 95.8(2) yes
Cl2 . Cu3 . Cu4 . 52.72(10) yes
O12 . Cu3 . Cu4 . 155.01(19) yes
N2 . Cu3 . Cu4 . 151.2(3) yes
O8 . Cu3 . Cu6 . 46.7(2) yes
O4 . Cu3 . Cu6 . 93.8(2) yes
Cl2 . Cu3 . Cu6 . 146.17(11) yes
O12 . Cu3 . Cu6 . 30.35(18) yes
N2 . Cu3 . Cu6 . 73.2(3) yes
O8 . Cu3 . Y2 . 41.9(2) yes
O4 . Cu3 . Y2 . 107.0(2) yes
Cl2 . Cu3 . Y2 . 100.16(10) yes
O12 . Cu3 . Y2 . 97.66(18) yes
N2 . Cu3 . Y2 . 136.8(3) yes
O8 . Cu3 . Y1 . 104.4(2) yes
O4 . Cu3 . Y1 . 43.0(2) yes
Cl2 . Cu3 . Y1 . 111.76(11) yes
O12 . Cu3 . Y1 . 95.33(18) yes
N2 . Cu3 . Y1 . 137.5(3) yes
O2 . Cu3 . Cu4 . 35.9(2) yes
O2 . Cu3 . Cu6 . 100.0(3) yes
Cu4 . Cu3 . Cu6 . 131.83(7) yes
O2 . Cu3 . Y2 . 38.9(2) yes
Cu4 . Cu3 . Y2 . 62.55(5) yes
Cu6 . Cu3 . Y2 . 69.49(5) yes
O2 . Cu3 . Y1 . 39.2(2) yes
Cu4 . Cu3 . Y1 . 63.80(5) yes
Cu6 . Cu3 . Y1 . 94.16(5) yes
Y2 . Cu3 . Y1 . 67.05(4) yes
O9 . Cu4 . Cu3 . 97.3(2) yes
O9 . Cu4 . Cl2 . 104.2(2) yes
Cu3 . Cu4 . Cl2 . 50.73(9) yes
O9 . Cu4 . O5 . 133.8(3) yes
Cu3 . Cu4 . O5 . 93.6(2) yes
Cl2 . Cu4 . O5 . 117.1(3) yes
O9 . Cu4 . O13 . 75.9(3) yes
Cu3 . Cu4 . O13 . 157.07(19) yes
Cl2 . Cu4 . O13 . 152.0(2) yes
O5 . Cu4 . O13 . 76.9(3) yes
O9 . Cu4 . N3 . 94.7(4) yes
Cu3 . Cu4 . N3 . 150.2(4) yes
Cl2 . Cu4 . N3 . 99.8(4) yes
O5 . Cu4 . N3 . 97.6(4) yes
O13 . Cu4 . N3 . 52.7(4) yes
O9 . Cu4 . O2 . 82.7(3) yes
Cu3 . Cu4 . O2 . 35.7(2) yes
Cl2 . Cu4 . O2 . 86.0(3) yes
O5 . Cu4 . O2 . 80.6(3) yes
O13 . Cu4 . O2 . 121.4(3) yes
O9 . Cu4 . Cu7 . 94.4(2) yes
Cu3 . Cu4 . Cu7 . 132.42(7) yes
Cl2 . Cu4 . Cu7 . 160.73(11) yes
O5 . Cu4 . Cu7 . 48.3(2) yes
O13 . Cu4 . Cu7 . 30.05(16) yes
O9 . Cu4 . Y2 . 42.6(2) yes
Cu3 . Cu4 . Y2 . 64.26(5) yes
Cl2 . Cu4 . Y2 . 100.08(10) yes
O5 . Cu4 . Y2 . 107.1(2) yes
O13 . Cu4 . Y2 . 98.29(18) yes
O9 . Cu4 . Y1 . 105.9(2) yes
Cu3 . Cu4 . Y1 . 63.00(5) yes
Cl2 . Cu4 . Y1 . 109.22(10) yes
O5 . Cu4 . Y1 . 42.7(2) yes
O13 . Cu4 . Y1 . 97.35(18) yes
N3 . Cu4 . O2 . 174.0(4) yes
N3 . Cu4 . Cu7 . 73.3(3) yes
O2 . Cu4 . Cu7 . 101.5(2) yes
N3 . Cu4 . Y2 . 136.3(3) yes
O2 . Cu4 . Y2 . 40.4(2) yes
Cu7 . Cu4 . Y2 . 96.97(6) yes
N3 . Cu4 . Y1 . 138.3(3) yes
O2 . Cu4 . Y1 . 38.6(2) yes
Cu7 . Cu4 . Y1 . 69.43(5) yes
Y2 . Cu4 . Y1 . 67.35(5) yes
Cl5 . Cu5 . O11 . 94.1(3) yes
Cl5 . Cu5 . O12 . 94.5(3) yes
O11 . Cu5 . O12 . 75.0(3) yes
Cl5 . Cu5 . N5 . 100.0(3) yes
O11 . Cu5 . N5 . 92.4(4) yes
O12 . Cu5 . N5 . 161.5(4) yes
Cl5 . Cu5 . N6 . 100.2(3) yes
O11 . Cu5 . N6 . 162.5(4) yes
O12 . Cu5 . N6 . 93.7(4) yes
N5 . Cu5 . N6 . 94.9(4) yes
Cl5 . Cu5 . Cu6 . 93.76(12) yes
O11 . Cu5 . Cu6 . 37.7(2) yes
O12 . Cu5 . Cu6 . 37.4(3) yes
N5 . Cu5 . Cu6 . 129.3(3) yes
N6 . Cu5 . Cu6 . 130.3(3) yes
O15 . Cu6 . Cu5 . 85.8(3) yes
O15 . Cu6 . N7 . 99.5(5) yes
Cu5 . Cu6 . N7 . 133.3(3) yes
O15 . Cu6 . N8 . 98.8(5) yes
Cu5 . Cu6 . N8 . 130.9(4) yes
N7 . Cu6 . N8 . 94.3(5) yes
O15 . Cu6 . O12 . 89.0(4) yes
Cu5 . Cu6 . O12 . 37.6(2) yes
N7 . Cu6 . O12 . 167.5(5) yes
N8 . Cu6 . O12 . 93.4(4) yes
O15 . Cu6 . O8 . 148.2(3) yes
Cu5 . Cu6 . O8 . 101.98(18) yes
N7 . Cu6 . O8 . 97.2(4) yes
N8 . Cu6 . O8 . 52.8(4) yes
O12 . Cu6 . O8 . 79.8(3) yes
O15 . Cu6 . O11 . 87.2(4) yes
Cu5 . Cu6 . O11 . 39.0(3) yes
N7 . Cu6 . O11 . 94.6(4) yes
N8 . Cu6 . O11 . 168.3(5) yes
O12 . Cu6 . O11 . 76.5(4) yes
O15 . Cu6 . Cu1 . 130.6(3) yes
Cu5 . Cu6 . Cu1 . 68.90(6) yes
N7 . Cu6 . Cu1 . 73.0(4) yes
N8 . Cu6 . Cu1 . 130.0(4) yes
O12 . Cu6 . Cu1 . 94.4(3) yes
O15 . Cu6 . Cu3 . 132.0(3) yes
Cu5 . Cu6 . Cu3 . 68.34(6) yes
N7 . Cu6 . Cu3 . 127.8(4) yes
N8 . Cu6 . Cu3 . 73.1(4) yes
O12 . Cu6 . Cu3 . 46.1(2) yes
O8 . Cu6 . O11 . 118.3(3) yes
O8 . Cu6 . Cu1 . 80.31(19) yes
O11 . Cu6 . Cu1 . 46.5(3) yes
O8 . Cu6 . Cu3 . 35.07(16) yes
O11 . Cu6 . Cu3 . 95.4(3) yes
Cu1 . Cu6 . Cu3 . 77.67(5) yes
O16 . Cu7 . O14 . 89.7(4) yes
O16 . Cu7 . O13 . 91.1(4) yes
O14 . Cu7 . O13 . 77.3(4) yes
O16 . Cu7 . N12 . 99.4(4) yes
O14 . Cu7 . N12 . 91.7(4) yes
O13 . Cu7 . N12 . 164.9(5) yes
O16 . Cu7 . N11 . 98.7(5) yes
O14 . Cu7 . N11 . 168.7(5) yes
O13 . Cu7 . N11 . 94.8(4) yes
N12 . Cu7 . N11 . 94.4(5) yes
O16 . Cu7 . O5 . 148.0(4) yes
O14 . Cu7 . O5 . 116.3(3) yes
O13 . Cu7 . O5 . 77.9(3) yes
N12 . Cu7 . O5 . 98.1(4) yes
N11 . Cu7 . O5 . 53.3(4) yes
O16 . Cu7 . Cu4 . 133.8(3) yes
O14 . Cu7 . Cu4 . 94.2(3) yes
O13 . Cu7 . Cu4 . 45.7(3) yes
N12 . Cu7 . Cu4 . 126.4(4) yes
N11 . Cu7 . Cu4 . 74.5(4) yes
O16 . Cu7 . Cu8 . 89.0(3) yes
O14 . Cu7 . Cu8 . 39.0(2) yes
O13 . Cu7 . Cu8 . 38.4(3) yes
N12 . Cu7 . Cu8 . 130.3(4) yes
N11 . Cu7 . Cu8 . 132.9(3) yes
O5 . Cu7 . Cu4 . 33.83(17) yes
O5 . Cu7 . Cu8 . 99.67(18) yes
Cu4 . Cu7 . Cu8 . 67.23(6) yes
Cu7 . Cu8 . Cl6 . 93.18(13) yes
Cu7 . Cu8 . O14 . 38.3(3) yes
Cl6 . Cu8 . O14 . 93.7(3) yes
Cu7 . Cu8 . O13 . 37.8(2) yes
Cl6 . Cu8 . O13 . 93.5(3) yes
O14 . Cu8 . O13 . 76.0(4) yes
Cu7 . Cu8 . N9 . 127.7(3) yes
Cl6 . Cu8 . N9 . 97.6(3) yes
O14 . Cu8 . N9 . 162.8(4) yes
O13 . Cu8 . N9 . 90.4(4) yes
Cu7 . Cu8 . N10 . 130.4(3) yes
Cl6 . Cu8 . N10 . 98.8(4) yes
O14 . Cu8 . N10 . 92.7(4) yes
O13 . Cu8 . N10 . 163.9(4) yes
N9 . Cu8 . N10 . 98.3(4) yes
Cu7 . Cu8 . Cu2 . 67.39(6) yes
Cl6 . Cu8 . Cu2 . 135.46(12) yes
O14 . Cu8 . Cu2 . 46.0(3) yes
O13 . Cu8 . Cu2 . 93.3(2) yes
N9 . Cu8 . Cu2 . 126.3(3) yes
N10 . Cu8 . Cu2 . 70.6(3) yes
Cu3 . Y2 . Cu1 . 89.00(5) yes
Cu3 . Y2 . Cu4 . 53.19(5) yes
Cu1 . Y2 . Cu4 . 113.36(5) yes
Cu3 . Y2 . Cu2 . 112.53(5) yes
Cu1 . Y2 . Cu2 . 53.65(5) yes
Cu4 . Y2 . Cu2 . 89.38(6) yes
Cu3 . Y2 . Cl3 . 124.35(11) yes
Cu1 . Y2 . Cl3 . 121.54(10) yes
Cu4 . Y2 . Cl3 . 125.09(10) yes
Cu2 . Y2 . Cl3 . 123.08(11) yes
Cu3 . Y2 . O7 . 99.7(2) yes
Cu1 . Y2 . O7 . 38.2(2) yes
Cu4 . Y2 . O7 . 146.0(2) yes
Cu2 . Y2 . O7 . 83.0(2) yes
Cl3 . Y2 . O7 . 85.8(2) yes
Cu3 . Y2 . O10 . 144.3(2) yes
Cu1 . Y2 . O10 . 83.3(2) yes
Cu4 . Y2 . O10 . 98.5(2) yes
Cu2 . Y2 . O10 . 37.9(2) yes
Cl3 . Y2 . O10 . 88.7(2) yes
Cu3 . Y2 . O8 . 39.9(2) yes
Cu1 . Y2 . O8 . 96.9(2) yes
Cu4 . Y2 . O8 . 85.3(2) yes
Cu2 . Y2 . O8 . 144.6(2) yes
Cl3 . Y2 . O8 . 87.6(2) yes
Cu3 . Y2 . O9 . 85.6(2) yes
Cu1 . Y2 . O9 . 146.4(2) yes
Cu4 . Y2 . O9 . 40.39(19) yes
Cu2 . Y2 . O9 . 98.4(2) yes
Cl3 . Y2 . O9 . 88.1(2) yes
Cu3 . Y2 . O2 . 30.9(2) yes
Cu1 . Y2 . O2 . 86.4(2) yes
Cu4 . Y2 . O2 . 32.1(2) yes
Cu2 . Y2 . O2 . 86.6(2) yes
Cl3 . Y2 . O2 . 147.1(2) yes
Cu3 . Y2 . O1 . 85.70(19) yes
Cu1 . Y2 . O1 . 31.6(2) yes
Cu4 . Y2 . O1 . 86.7(2) yes
Cu2 . Y2 . O1 . 32.1(2) yes
Cl3 . Y2 . O1 . 144.6(2) yes
O7 . Y2 . O10 . 95.6(3) yes
O7 . Y2 . O8 . 82.1(3) yes
O10 . Y2 . O8 . 175.8(3) yes
O7 . Y2 . O9 . 173.6(3) yes
O10 . Y2 . O9 . 82.0(3) yes
O8 . Y2 . O9 . 99.9(3) yes
O7 . Y2 . O2 . 114.1(3) yes
O10 . Y2 . O2 . 113.5(3) yes
O8 . Y2 . O2 . 70.6(3) yes
O9 . Y2 . O2 . 72.3(3) yes
O7 . Y2 . O1 . 69.5(3) yes
O10 . Y2 . O1 . 69.7(3) yes
O8 . Y2 . O1 . 112.5(3) yes
O9 . Y2 . O1 . 114.8(3) yes
O2 . Y2 . O1 . 68.2(3) yes
Cu4 . Y1 . Cu1 . 112.10(5) yes
Cu4 . Y1 . Cu2 . 88.33(5) yes
Cu1 . Y1 . Cu2 . 53.32(5) yes
Cu4 . Y1 . Cu3 . 53.20(5) yes
Cu1 . Y1 . Cu3 . 89.42(5) yes
Cu2 . Y1 . Cu3 . 112.82(5) yes
Cu4 . Y1 . O5 . 38.8(2) yes
Cu1 . Y1 . O5 . 146.1(2) yes
Cu2 . Y1 . O5 . 100.2(2) yes
Cu3 . Y1 . O5 . 82.1(2) yes
Cu4 . Y1 . O4 . 83.4(2) yes
Cu1 . Y1 . O4 . 100.6(2) yes
Cu2 . Y1 . O4 . 146.7(2) yes
Cu3 . Y1 . O4 . 39.1(2) yes
O5 . Y1 . O4 . 93.3(3) yes
Cu4 . Y1 . O3 . 145.3(2) yes
Cu1 . Y1 . O3 . 38.71(19) yes
Cu2 . Y1 . O3 . 83.3(2) yes
Cu3 . Y1 . O3 . 99.7(2) yes
O5 . Y1 . O3 . 175.1(3) yes
Cu4 . Y1 . O6 . 98.1(2) yes
Cu1 . Y1 . O6 . 83.6(2) yes
Cu2 . Y1 . O6 . 38.5(2) yes
Cu3 . Y1 . O6 . 144.9(2) yes
O5 . Y1 . O6 . 84.8(3) yes
Cu4 . Y1 . Cl4 . 123.76(11) yes
Cu1 . Y1 . Cl4 . 124.13(11) yes
Cu2 . Y1 . Cl4 . 123.34(10) yes
Cu3 . Y1 . Cl4 . 123.82(10) yes
O5 . Y1 . Cl4 . 87.0(2) yes
Cu4 . Y1 . O1 . 85.31(19) yes
Cu1 . Y1 . O1 . 31.6(2) yes
Cu2 . Y1 . O1 . 31.9(2) yes
Cu3 . Y1 . O1 . 86.13(19) yes
O5 . Y1 . O1 . 114.7(3) yes
Cu4 . Y1 . O2 . 31.2(2) yes
Cu1 . Y1 . O2 . 86.4(2) yes
Cu2 . Y1 . O2 . 86.3(2) yes
Cu3 . Y1 . O2 . 31.5(2) yes
O5 . Y1 . O2 . 69.4(3) yes
O4 . Y1 . O3 . 85.4(3) yes
O4 . Y1 . O6 . 174.7(3) yes
O3 . Y1 . O6 . 96.1(3) yes
O4 . Y1 . Cl4 . 87.4(2) yes
O3 . Y1 . Cl4 . 88.3(2) yes
O6 . Y1 . Cl4 . 87.6(2) yes
O4 . Y1 . O1 . 115.1(3) yes
O3 . Y1 . O1 . 70.0(3) yes
O6 . Y1 . O1 . 70.1(3) yes
Cl4 . Y1 . O1 . 146.3(2) yes
O4 . Y1 . O2 . 70.1(3) yes
O3 . Y1 . O2 . 114.4(3) yes
O6 . Y1 . O2 . 113.6(3) yes
Cl4 . Y1 . O2 . 145.6(2) yes
O1 . Y1 . O2 . 68.0(3) yes
Y3 . Cu9 . Cu10 2_756 63.02(5) yes
Y3 . Cu9 . O21 . 43.4(3) yes
Cu10 2_756 Cu9 . O21 . 96.3(3) yes
Y3 . Cu9 . O19 . 105.3(2) yes
Cu10 2_756 Cu9 . O19 . 95.2(2) yes
O21 . Cu9 . O19 . 131.9(3) yes
Y3 . Cu9 . O23 . 98.01(18) yes
Cu10 2_756 Cu9 . O23 . 155.3(2) yes
O21 . Cu9 . O23 . 76.7(3) yes
O19 . Cu9 . O23 . 73.6(3) yes
Y3 . Cu9 . C65 . 119.8(3) yes
Cu10 2_756 Cu9 . C65 . 177.0(3) yes
O21 . Cu9 . C65 . 85.8(4) yes
O19 . Cu9 . C65 . 84.8(4) yes
O23 . Cu9 . C65 . 27.4(3) yes
Y3 . Cu9 . N13 . 137.4(3) yes
Cu10 2_756 Cu9 . N13 . 151.3(4) yes
O21 . Cu9 . N13 . 95.3(4) yes
O19 . Cu9 . N13 . 96.3(4) yes
O23 . Cu9 . N13 . 53.4(4) yes
Y3 . Cu9 . O17 . 38.6(2) yes
Cu10 2_756 Cu9 . O17 . 35.7(3) yes
O21 . Cu9 . O17 . 81.7(3) yes
O19 . Cu9 . O17 . 81.2(3) yes
O23 . Cu9 . O17 . 119.6(3) yes
Y3 . Cu9 . Cu11 . 69.89(5) yes
Cu10 2_756 Cu9 . Cu11 . 132.60(7) yes
O21 . Cu9 . Cu11 . 48.1(2) yes
O19 . Cu9 . Cu11 . 91.9(2) yes
O23 . Cu9 . Cu11 . 30.23(17) yes
Y3 . Cu9 . Cl7 . 106.87(12) yes
Cu10 2_756 Cu9 . Cl7 . 52.14(10) yes
O21 . Cu9 . Cl7 . 113.7(3) yes
O19 . Cu9 . Cl7 . 110.2(3) yes
O23 . Cu9 . Cl7 . 152.3(2) yes
C65 . Cu9 . N13 . 26.0(4) yes
C65 . Cu9 . O17 . 147.0(4) yes
N13 . Cu9 . O17 . 172.9(4) yes
C65 . Cu9 . Cu11 . 50.3(3) yes
N13 . Cu9 . Cu11 . 73.1(3) yes
O17 . Cu9 . Cu11 . 100.3(3) yes
C65 . Cu9 . Cl7 . 125.1(3) yes
N13 . Cu9 . Cl7 . 99.2(4) yes
O17 . Cu9 . Cl7 . 87.9(3) yes
Cu11 . Cu9 . Cl7 . 157.43(13) yes
Y3 2_756 Cu10 . Cu9 2_756 62.91(5) yes
Y3 2_756 Cu10 . Cl7 2_756 106.30(11) yes
Cu9 2_756 Cu10 . Cl7 2_756 51.58(10) yes
Y3 2_756 Cu10 . O20 . 105.1(2) yes
Cu9 2_756 Cu10 . O20 . 94.8(3) yes
Cl7 2_756 Cu10 . O20 . 109.8(3) yes
Y3 2_756 Cu10 . O18 . 42.9(2) yes
Cu9 2_756 Cu10 . O18 . 94.2(3) yes
Cl7 2_756 Cu10 . O18 . 110.9(3) yes
O20 . Cu10 . O18 . 134.1(3) yes
Y3 2_756 Cu10 . N14 . 137.9(3) yes
Cu9 2_756 Cu10 . N14 . 150.8(4) yes
Cl7 2_756 Cu10 . N14 . 99.3(4) yes
O20 . Cu10 . N14 . 96.7(4) yes
O18 . Cu10 . N14 . 96.8(4) yes
Y3 2_756 Cu10 . O22 . 96.64(18) yes
Cu9 2_756 Cu10 . O22 . 156.04(19) yes
Cl7 2_756 Cu10 . O22 . 152.4(2) yes
O20 . Cu10 . O22 . 77.9(3) yes
O18 . Cu10 . O22 . 76.0(3) yes
Y3 2_756 Cu10 . O17 2_756 38.6(2) yes
Cu9 2_756 Cu10 . O17 2_756 35.5(3) yes
Cl7 2_756 Cu10 . O17 2_756 87.1(3) yes
O20 . Cu10 . O17 2_756 80.9(3) yes
O18 . Cu10 . O17 2_756 80.9(3) yes
N14 . Cu10 . O22 . 53.1(4) yes
N14 . Cu10 . O17 2_756 173.6(5) yes
O22 . Cu10 . O17 2_756 120.5(3) yes
O22 . Cu12 . O23 . 74.6(4) yes
O22 . Cu12 . N15 . 159.7(4) yes
O23 . Cu12 . N15 . 90.9(4) yes
O22 . Cu12 . N16 . 93.1(4) yes
O23 . Cu12 . N16 . 160.5(5) yes
N15 . Cu12 . N16 . 96.6(5) yes
O22 . Cu12 . Cu11 . 36.7(3) yes
O23 . Cu12 . Cu11 . 38.1(2) yes
N15 . Cu12 . Cu11 . 128.4(3) yes
N16 . Cu12 . Cu11 . 129.0(4) yes
O22 . Cu12 . Cl9 . 94.7(3) yes
O23 . Cu12 . Cl9 . 94.6(3) yes
N15 . Cu12 . Cl9 . 100.7(4) yes
N16 . Cu12 . Cl9 . 101.6(4) yes
Cu11 . Cu12 . Cl9 . 93.11(11) yes
O24 . Cu11 . Cu12 . 87.7(3) yes
O24 . Cu11 . O23 . 92.5(4) yes
Cu12 . Cu11 . O23 . 38.0(3) yes
O24 . Cu11 . N17 . 97.8(4) yes
Cu12 . Cu11 . N17 . 133.0(3) yes
O23 . Cu11 . N17 . 166.3(4) yes
O24 . Cu11 . N18 . 99.4(4) yes
Cu12 . Cu11 . N18 . 128.7(3) yes
O23 . Cu11 . N18 . 90.7(4) yes
N17 . Cu11 . N18 . 96.5(4) yes
O24 . Cu11 . O22 . 88.2(4) yes
Cu12 . Cu11 . O22 . 37.8(2) yes
O23 . Cu11 . O22 . 75.7(4) yes
N17 . Cu11 . O22 . 95.5(4) yes
N18 . Cu11 . O22 . 164.7(4) yes
O24 . Cu11 . O20 . 145.2(3) yes
Cu12 . Cu11 . O20 . 100.71(18) yes
O23 . Cu11 . O20 . 115.0(3) yes
N17 . Cu11 . O20 . 52.2(4) yes
N18 . Cu11 . O20 . 101.2(4) yes
O24 . Cu11 . Cu9 . 134.4(3) yes
Cu12 . Cu11 . Cu9 . 68.04(6) yes
O23 . Cu11 . Cu9 . 44.8(3) yes
N17 . Cu11 . Cu9 . 127.2(3) yes
N18 . Cu11 . Cu9 . 71.4(3) yes
O22 . Cu11 . O20 . 78.9(3) yes
O22 . Cu11 . Cu9 . 93.8(3) yes
O20 . Cu11 . Cu9 . 79.20(17) yes
Cu10 2_756 Cl7 . Cu9 . 76.28(12) yes

_iucr_refine_instruction_details_constraints 
;
#
# Punched on 27/01/11 at 14:32:09
#
#LIST 12
BLOCK SCALE X'S, U'S
CONT EXTPARAM
RIDE C ( 1,X'S) H ( 1,X'S)
RIDE C ( 2,X'S) H ( 2,X'S)
RIDE C ( 3,X'S) H ( 3,X'S)
RIDE C ( 4,X'S) H ( 4,X'S)
RIDE C ( 6,X'S) H ( 6,X'S)
RIDE C ( 7,X'S) H ( 7,X'S)
RIDE C ( 8,X'S) H ( 8,X'S)
RIDE C ( 9,X'S) H ( 9,X'S)
RIDE C ( 11,X'S) H ( 11,X'S)
RIDE C ( 12,X'S) H ( 12,X'S)
RIDE C ( 13,X'S) H ( 13,X'S)
RIDE C ( 14,X'S) H ( 14,X'S)
RIDE C ( 16,X'S) H ( 16,X'S)
RIDE C ( 17,X'S) H ( 17,X'S)
RIDE C ( 18,X'S) H ( 18,X'S)
RIDE C ( 19,X'S) H ( 19,X'S)
RIDE C ( 21,X'S) H ( 21,X'S)
RIDE C ( 22,X'S) H ( 22,X'S)
RIDE C ( 23,X'S) H ( 23,X'S)
RIDE C ( 24,X'S) H ( 24,X'S)
RIDE C ( 26,X'S) H ( 26,X'S)
RIDE C ( 27,X'S) H ( 27,X'S)
RIDE C ( 28,X'S) H ( 28,X'S)
RIDE C ( 29,X'S) H ( 29,X'S)
RIDE C ( 31,X'S) H ( 31,X'S)
RIDE C ( 32,X'S) H ( 32,X'S)
RIDE C ( 33,X'S) H ( 33,X'S)
RIDE C ( 34,X'S) H ( 34,X'S)
RIDE C ( 36,X'S) H ( 36,X'S)
RIDE C ( 37,X'S) H ( 37,X'S)
RIDE C ( 38,X'S) H ( 38,X'S)
RIDE C ( 39,X'S) H ( 39,X'S)
RIDE C ( 41,X'S) H ( 41,X'S)
RIDE C ( 42,X'S) H ( 42,X'S)
RIDE C ( 43,X'S) H ( 43,X'S)
RIDE C ( 44,X'S) H ( 44,X'S)
RIDE C ( 46,X'S) H ( 46,X'S)
RIDE C ( 47,X'S) H ( 47,X'S)
RIDE C ( 48,X'S) H ( 48,X'S)
RIDE C ( 49,X'S) H ( 49,X'S)
RIDE C ( 51,X'S) H ( 51,X'S)
RIDE C ( 52,X'S) H ( 52,X'S)
RIDE C ( 53,X'S) H ( 53,X'S)
RIDE C ( 54,X'S) H ( 54,X'S)
RIDE C ( 56,X'S) H ( 56,X'S)
RIDE C ( 57,X'S) H ( 57,X'S)
RIDE C ( 58,X'S) H ( 58,X'S)
RIDE C ( 59,X'S) H ( 59,X'S)
RIDE C ( 61,X'S) H ( 61,X'S)
RIDE C ( 62,X'S) H ( 62,X'S)
RIDE C ( 63,X'S) H ( 63,X'S)
RIDE C ( 64,X'S) H ( 64,X'S)
RIDE C ( 66,X'S) H ( 66,X'S)
RIDE C ( 67,X'S) H ( 67,X'S)
RIDE C ( 68,X'S) H ( 68,X'S)
RIDE C ( 69,X'S) H ( 69,X'S)
RIDE C ( 71,X'S) H ( 71,X'S)
RIDE C ( 72,X'S) H ( 72,X'S)
RIDE C ( 73,X'S) H ( 73,X'S)
RIDE C ( 74,X'S) H ( 74,X'S)
RIDE C ( 76,X'S) H ( 76,X'S)
RIDE C ( 77,X'S) H ( 77,X'S)
RIDE C ( 78,X'S) H ( 78,X'S)
RIDE C ( 79,X'S) H ( 79,X'S)
RIDE C ( 81,X'S) H ( 81,X'S)
RIDE C ( 82,X'S) H ( 82,X'S)
RIDE C ( 83,X'S) H ( 83,X'S)
RIDE C ( 84,X'S) H ( 84,X'S)
RIDE C ( 86,X'S) H ( 86,X'S)
RIDE C ( 87,X'S) H ( 87,X'S)
RIDE C ( 88,X'S) H ( 88,X'S)
RIDE C ( 89,X'S) H ( 89,X'S)
RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S)
RIDE O ( 15,X'S) H ( 151,X'S) H ( 152,X'S)
RIDE O ( 16,X'S) H ( 162,X'S) H ( 161,X'S)
END
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.000 0.000 2215 393 ' '
2 0.018 0.500 0.500 2211 393 ' '
_platon_squeeze_details          
;
;


