#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:21:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179478 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337588.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4337588
loop_
_publ_author_name
'Yang, En-Cui'
'Zhang, Yuan-Yuan'
'Liu, Zhong-Yi'
'Zhao, Xiao-Jun'
_publ_section_title
;
 Diverse self-assembly from predesigned conformationally flexible
 pentanuclear clusters observed in a ternary
 copper(II)-triazolate-sulfoisophthalate system: synthesis, structure, and
 magnetism.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              327
_journal_page_last               335
_journal_paper_doi               10.1021/ic402280p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C72 H82 Cu20 N60 O47 S4'
_chemical_formula_weight         3939.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.4080(10)
_cell_angle_beta                 98.040(2)
_cell_angle_gamma                90.0770(10)
_cell_formula_units_Z            2
_cell_length_a                   16.1491(14)
_cell_length_b                   20.6896(16)
_cell_length_c                   20.7592(16)
_cell_measurement_reflns_used    6287
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.55
_cell_volume                     6290.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32556
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    3.476
_exptl_absorpt_correction_T_max  0.7226
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3908
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
; 
The unit cell contains 3 water molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1828
_refine_ls_number_reflns         21989
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                14780
_reflns_number_total             21989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402280p_si_002.cif
_cod_data_source_block           n130409c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6290.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4337588
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu -0.32968(5) 0.05922(4) 0.06274(4) 0.01641(17) Uani 1 1 d .
Cu2 Cu -0.38086(5) 0.18966(3) 0.21001(4) 0.01454(17) Uani 1 1 d .
Cu3 Cu -0.17044(5) 0.15842(4) 0.18945(4) 0.02079(19) Uani 1 1 d .
Cu4 Cu 0.00846(5) 0.07654(4) 0.20105(4) 0.01848(18) Uani 1 1 d .
Cu5 Cu -0.04292(5) 0.20118(4) 0.34960(4) 0.02077(19) Uani 1 1 d .
Cu6 Cu -0.00131(5) -0.09259(4) 0.25147(4) 0.02003(19) Uani 1 1 d .
Cu7 Cu 0.06637(5) -0.21638(4) 0.11248(4) 0.01872(18) Uani 1 1 d .
Cu8 Cu 0.17030(5) -0.17289(4) 0.28669(4) 0.02029(19) Uani 1 1 d .
Cu9 Cu 0.38250(5) -0.19704(3) 0.29077(4) 0.01435(17) Uani 1 1 d .
Cu10 Cu 0.31541(5) -0.06955(4) 0.42917(4) 0.01740(18) Uani 1 1 d .
Cu11 Cu 0.14106(5) 0.28087(4) 0.48429(4) 0.0251(2) Uani 1 1 d .
Cu12 Cu 0.17380(5) 0.45471(4) 0.52281(4) 0.01710(18) Uani 1 1 d .
Cu13 Cu 0.31901(5) 0.35460(4) 0.55800(4) 0.01703(18) Uani 1 1 d .
Cu14 Cu 0.44124(5) 0.28000(4) 0.65423(4) 0.01684(18) Uani 1 1 d .
Cu15 Cu 0.50405(5) 0.43304(4) 0.64533(4) 0.01713(18) Uani 1 1 d .
Cu16 Cu 0.49705(5) 0.56738(4) 0.84015(4) 0.01652(18) Uani 1 1 d .
Cu17 Cu 0.55985(5) 0.72086(3) 0.83290(4) 0.01563(17) Uani 1 1 d .
Cu18 Cu 0.67591(5) 0.65180(4) 0.94278(4) 0.01994(18) Uani 1 1 d .
Cu19 Cu 0.82152(5) 0.54638(4) 0.98048(4) 0.01693(18) Uani 1 1 d .
Cu20 Cu 0.88946(5) 0.69131(4) 0.96245(4) 0.01679(18) Uani 1 1 d .
S1 S 0.09259(12) -0.29749(8) 0.35448(9) 0.0266(4) Uani 1 1 d .
S2 S 0.55506(11) 0.79820(8) 0.69614(8) 0.0189(4) Uani 1 1 d .
S3 S 0.93488(13) 0.27386(8) 1.12503(10) 0.0306(5) Uani 1 1 d .
S4 S 0.42738(11) 0.20552(7) 0.79202(8) 0.0182(4) Uani 1 1 d .
O1 O 0.1359(3) -0.5113(2) 0.1190(2) 0.0316(12) Uani 1 1 d .
O2 O 0.1034(3) -0.6120(2) 0.1308(2) 0.0262(11) Uani 1 1 d .
O3 O 0.2044(3) -0.5769(2) 0.3905(2) 0.0312(12) Uani 1 1 d .
O4 O 0.1579(3) -0.4824(2) 0.4724(2) 0.0204(10) Uani 1 1 d .
O5 O 0.1373(4) -0.2629(3) 0.4258(3) 0.0594(18) Uani 1 1 d .
O6 O 0.1235(3) -0.2744(2) 0.3036(2) 0.0331(12) Uani 1 1 d .
O7 O 0.0031(3) -0.2913(3) 0.3544(3) 0.0443(14) Uani 1 1 d .
O8 O 0.6431(3) 0.9939(2) 0.9616(2) 0.0208(10) Uani 1 1 d .
O9 O 0.6833(3) 1.0917(2) 0.9520(2) 0.0319(12) Uani 1 1 d .
O10 O 0.6015(3) 1.1093(2) 0.7204(2) 0.0259(11) Uani 1 1 d .
O11 O 0.6375(3) 1.0154(2) 0.6291(2) 0.0305(12) Uani 1 1 d .
O12 O 0.4939(4) 0.7896(2) 0.6352(3) 0.0467(15) Uani 1 1 d .
O13 O 0.6346(3) 0.7673(2) 0.6795(3) 0.0395(14) Uani 1 1 d .
O14 O 0.5215(3) 0.7766(2) 0.7464(2) 0.0303(12) Uani 1 1 d .
O15 O 0.8432(3) 0.4672(2) 1.0138(2) 0.0245(11) Uani 1 1 d .
O16 O 0.7923(3) 0.5525(2) 1.1004(2) 0.0361(13) Uani 1 1 d .
O17 O 0.8442(4) 0.5753(2) 1.3372(2) 0.0496(17) Uani 1 1 d .
O18 O 0.8710(3) 0.4853(2) 1.3686(2) 0.0307(12) Uani 1 1 d .
O19 O 0.9979(3) 0.2689(3) 1.1815(3) 0.0472(14) Uani 1 1 d .
O20 O 0.8591(4) 0.2332(3) 1.1198(4) 0.0655(19) Uani 1 1 d .
O21 O 0.9692(4) 0.2567(3) 1.0609(3) 0.0587(18) Uani 1 1 d .
O22 O 0.3377(3) 0.0020(2) 0.5292(2) 0.0210(10) Uani 1 1 d .
O23 O 0.2905(3) -0.0899(2) 0.5464(2) 0.0318(12) Uani 1 1 d .
O24 O 0.3955(3) -0.1022(2) 0.7778(2) 0.0216(10) Uani 1 1 d .
O25 O 0.3625(3) -0.0079(2) 0.8697(2) 0.0271(11) Uani 1 1 d .
O26 O 0.4689(3) 0.2264(2) 0.7445(2) 0.0258(11) Uani 1 1 d .
O27 O 0.3461(3) 0.2343(2) 0.8001(3) 0.0343(12) Uani 1 1 d .
O28 O 0.4787(3) 0.2207(2) 0.8597(2) 0.0312(12) Uani 1 1 d .
O29 O -0.2813(3) 0.15142(19) 0.13998(19) 0.0161(9) Uani 1 1 d .
H29' H -0.2796 0.1840 0.1164 0.019 Uiso 1 1 calc R
O30 O -0.0531(2) 0.16469(19) 0.2294(2) 0.0179(10) Uani 1 1 d .
H30' H -0.0229 0.1998 0.2193 0.022 Uiso 1 1 calc R
O31 O 0.1993(2) 0.37112(19) 0.54523(19) 0.0150(9) Uani 1 1 d .
H31' H 0.1823 0.3826 0.5919 0.018 Uiso 1 1 calc R
O32 O 0.4369(3) 0.34465(19) 0.5845(2) 0.0169(9) Uani 1 1 d .
H32' H 0.4624 0.3192 0.5419 0.020 Uiso 1 1 calc R
O33 O 0.0625(2) -0.17802(19) 0.2297(2) 0.0166(9) Uani 1 1 d .
H33' H 0.0269 -0.2131 0.2356 0.020 Uiso 1 1 calc R
O34 O 0.2725(2) -0.16376(19) 0.34987(19) 0.0156(9) Uani 1 1 d .
H34' H 0.2658 -0.1967 0.3724 0.019 Uiso 1 1 calc R
O35 O 0.5633(3) 0.65626(19) 0.9010(2) 0.0173(10) Uani 1 1 d .
H35' H 0.5324 0.6815 0.9402 0.021 Uiso 1 1 calc R
O36 O 0.7832(3) 0.64308(19) 0.9903(2) 0.0180(10) Uani 1 1 d .
H36' H 0.7826 0.6703 1.0411 0.022 Uiso 1 1 calc R
O37 O 0.0074(4) 0.2188(3) 0.4899(3) 0.0613(18) Uani 1 1 d .
H37A H -0.0092 0.2414 0.5294 0.092 Uiso 1 1 d R
H37B H 0.0175 0.1772 0.4859 0.092 Uiso 1 1 d R
O38 O 0.3007(3) 0.3237(2) 0.4369(2) 0.0439(14) Uani 1 1 d .
H38A H 0.3277 0.3538 0.4281 0.066 Uiso 1 1 d R
H38B H 0.2489 0.3231 0.4218 0.066 Uiso 1 1 d R
O39 O 0.6445(4) 0.7326(3) 1.0462(3) 0.0646(18) Uani 1 1 d .
H39A H 0.6212 0.7116 1.0675 0.097 Uiso 1 1 d R
H39B H 0.6110 0.7608 1.0375 0.097 Uiso 1 1 d R
N1 N -0.0832(3) 0.0300(2) 0.1172(3) 0.0198(12) Uani 1 1 d .
N2 N -0.1533(4) 0.0635(3) 0.1181(3) 0.0242(13) Uani 1 1 d .
N3 N -0.2127(3) 0.0238(2) 0.0658(3) 0.0204(12) Uani 1 1 d .
N4 N -0.4412(3) 0.1029(2) 0.0591(2) 0.0164(12) Uani 1 1 d .
N5 N -0.4573(3) 0.1582(2) 0.1153(2) 0.0169(12) Uani 1 1 d .
N6 N -0.5267(3) 0.1867(2) 0.0992(3) 0.0170(12) Uani 1 1 d .
N7 N -0.1618(3) 0.2254(2) 0.3485(2) 0.0189(12) Uani 1 1 d .
N8 N -0.2100(3) 0.2088(2) 0.2860(2) 0.0168(12) Uani 1 1 d .
N9 N -0.2904(3) 0.2177(2) 0.2949(3) 0.0179(12) Uani 1 1 d .
N10 N 0.0991(3) 0.1270(2) 0.2808(3) 0.0216(13) Uani 1 1 d .
N11 N 0.0764(3) 0.1737(3) 0.3412(3) 0.0237(13) Uani 1 1 d .
N12 N 0.1431(3) 0.1962(2) 0.3925(3) 0.0197(12) Uani 1 1 d .
N13 N -0.0093(3) 0.3044(2) 0.3970(3) 0.0216(8) Uani 1 1 d U
N14 N 0.0602(3) 0.3307(2) 0.4435(3) 0.0219(9) Uani 1 1 d U
N15 N 0.0666(3) 0.4004(2) 0.4644(3) 0.0188(12) Uani 1 1 d .
N16 N 0.2899(3) 0.4962(3) 0.5652(3) 0.0234(13) Uani 1 1 d .
N17 N 0.3446(3) 0.4553(3) 0.5822(3) 0.0209(13) Uani 1 1 d .
N18 N 0.4194(3) 0.4885(3) 0.6101(3) 0.0258(13) Uani 1 1 d .
N19 N 0.2054(3) 0.2411(3) 0.5462(3) 0.0227(13) Uani 1 1 d .
N20 N 0.2842(3) 0.2658(3) 0.5674(3) 0.0227(13) Uani 1 1 d .
N21 N 0.3197(3) 0.2447(3) 0.6163(3) 0.0199(12) Uani 1 1 d .
N22 N 0.4788(3) 0.1862(2) 0.5905(2) 0.0177(12) Uani 1 1 d .
N23 N 0.5509(3) 0.1638(2) 0.6116(2) 0.0160(11) Uani 1 1 d .
N24 N 0.5713(3) 0.1075(2) 0.5579(2) 0.0188(12) Uani 1 1 d .
N25 N 0.5891(3) 0.3770(2) 0.6758(3) 0.0184(12) Uani 1 1 d .
N26 N 0.5617(3) 0.3193(2) 0.6822(3) 0.0173(12) Uani 1 1 d .
N27 N 0.6255(3) 0.2945(2) 0.7120(3) 0.0165(12) Uani 1 1 d .
N28 N 0.4039(3) 0.3690(2) 0.7269(3) 0.0177(12) Uani 1 1 d .
N29 N 0.4409(3) 0.4314(2) 0.7376(2) 0.0150(11) Uani 1 1 d .
N30 N 0.4209(3) 0.4805(2) 0.7960(3) 0.0169(12) Uani 1 1 d .
N31 N 0.5785(3) 0.5199(2) 0.6896(3) 0.0170(12) Uani 1 1 d .
N32 N 0.5577(3) 0.5700(2) 0.7485(3) 0.0168(12) Uani 1 1 d .
N33 N 0.5918(3) 0.6323(2) 0.7569(3) 0.0168(12) Uani 1 1 d .
N34 N 0.5804(3) 0.5143(2) 0.8786(3) 0.0222(13) Uani 1 1 d .
N35 N 0.6524(3) 0.5492(3) 0.9153(3) 0.0231(13) Uani 1 1 d .
N36 N 0.7043(3) 0.5082(3) 0.9344(3) 0.0219(13) Uani 1 1 d .
N37 N 0.6825(3) 0.7485(2) 0.8647(3) 0.0180(12) Uani 1 1 d .
N38 N 0.7259(3) 0.7191(2) 0.9048(2) 0.0162(12) Uani 1 1 d .
N39 N 0.8080(3) 0.7308(2) 0.9079(3) 0.0188(12) Uani 1 1 d .
N40 N 0.9364(3) 0.5923(2) 1.0287(3) 0.0181(12) Uani 1 1 d .
N41 N 0.9603(3) 0.6536(2) 1.0259(3) 0.0151(11) Uani 1 1 d .
N42 N 1.0307(3) 0.6806(2) 1.0702(3) 0.0172(12) Uani 1 1 d .
N43 N 0.4113(3) 0.6247(2) 0.8139(3) 0.0191(12) Uani 1 1 d .
N44 N 0.4375(3) 0.6842(2) 0.8090(3) 0.0168(12) Uani 1 1 d .
N45 N 0.3722(3) 0.7123(2) 0.7850(3) 0.0184(12) Uani 1 1 d .
N46 N 0.1999(4) -0.0377(3) 0.4103(3) 0.0264(14) Uani 1 1 d .
N47 N 0.1483(3) -0.0778(3) 0.3528(3) 0.0243(13) Uani 1 1 d .
N48 N 0.0818(4) -0.0432(3) 0.3420(3) 0.0254(13) Uani 1 1 d .
N49 N -0.0827(3) -0.1457(3) 0.1634(3) 0.0220(13) Uani 1 1 d .
N50 N -0.0544(3) -0.1933(2) 0.1072(3) 0.0203(12) Uani 1 1 d .
N51 N -0.1146(3) -0.2169(2) 0.0512(3) 0.0200(12) Uani 1 1 d .
N52 N 0.1850(3) -0.2368(2) 0.1307(3) 0.0186(12) Uani 1 1 d .
N53 N 0.2236(3) -0.2192(2) 0.1975(2) 0.0171(12) Uani 1 1 d .
N54 N 0.3054(3) -0.2296(2) 0.1975(3) 0.0183(12) Uani 1 1 d .
N55 N -0.0845(3) 0.1010(2) 0.3278(3) 0.0202(12) Uani 1 1 d .
N56 N -0.0487(3) 0.0480(2) 0.2823(3) 0.0197(12) Uani 1 1 d .
N57 N -0.0744(3) -0.0128(3) 0.2843(3) 0.0194(12) Uani 1 1 d .
N58 N 0.0781(3) -0.0054(2) 0.1596(3) 0.0196(12) Uani 1 1 d .
N59 N 0.0646(3) -0.0630(2) 0.1714(3) 0.0198(12) Uani 1 1 d .
N60 N 0.0975(3) -0.1171(2) 0.1235(3) 0.0227(13) Uani 1 1 d .
C1 C -0.1788(4) -0.0368(3) 0.0305(3) 0.0254(16) Uani 1 1 d .
H1 H -0.2057 -0.0749 -0.0088 0.031 Uiso 1 1 calc R
C2 C -0.0975(5) -0.0329(3) 0.0624(3) 0.0309(18) Uani 1 1 d .
H2 H -0.0594 -0.0676 0.0485 0.037 Uiso 1 1 calc R
C3 C -0.5560(4) 0.1462(3) 0.0308(3) 0.0227(15) Uani 1 1 d .
H3 H -0.6046 0.1529 0.0049 0.027 Uiso 1 1 calc R
C4 C -0.5030(4) 0.0936(3) 0.0055(3) 0.0217(15) Uani 1 1 d .
H4 H -0.5087 0.0583 -0.0401 0.026 Uiso 1 1 calc R
C5 C -0.2914(4) 0.2420(3) 0.3645(3) 0.0252(16) Uani 1 1 d .
H5 H -0.3389 0.2534 0.3865 0.030 Uiso 1 1 calc R
C6 C -0.2112(4) 0.2475(3) 0.3984(3) 0.0272(16) Uani 1 1 d .
H6 H -0.1942 0.2637 0.4472 0.033 Uiso 1 1 calc R
C7 C 0.2081(4) 0.1630(3) 0.3650(4) 0.0303(17) Uani 1 1 d .
H7 H 0.2625 0.1682 0.3889 0.036 Uiso 1 1 calc R
C8 C 0.1811(4) 0.1195(3) 0.2949(4) 0.0293(17) Uani 1 1 d .
H8 H 0.2139 0.0902 0.2631 0.035 Uiso 1 1 calc R
C9 C 0.0014(4) 0.4181(3) 0.4300(3) 0.0181(14) Uani 1 1 d .
H9 H -0.0097 0.4634 0.4337 0.022 Uiso 1 1 calc R
C10 C -0.0462(4) 0.3580(3) 0.3883(3) 0.0221(9) Uani 1 1 d U
H10 H -0.0963 0.3550 0.3587 0.027 Uiso 1 1 calc R
C11 C 0.4120(5) 0.5537(4) 0.6124(4) 0.042(2) Uani 1 1 d .
H11 H 0.4540 0.5898 0.6306 0.051 Uiso 1 1 calc R
C12 C 0.3328(5) 0.5580(3) 0.5837(4) 0.040(2) Uani 1 1 d .
H12 H 0.3116 0.5974 0.5777 0.048 Uiso 1 1 calc R
C13 C 0.1896(4) 0.2027(3) 0.5828(4) 0.0294(17) Uani 1 1 d .
H13 H 0.1390 0.1791 0.5793 0.035 Uiso 1 1 calc R
C14 C 0.2632(5) 0.2053(3) 0.6266(4) 0.0318(18) Uani 1 1 d .
H14 H 0.2715 0.1832 0.6580 0.038 Uiso 1 1 calc R
C15 C 0.5102(4) 0.0945(3) 0.5020(3) 0.0309(17) Uani 1 1 d .
H15 H 0.5077 0.0583 0.4571 0.037 Uiso 1 1 calc R
C16 C 0.4534(4) 0.1438(3) 0.5232(3) 0.0299(17) Uani 1 1 d .
H16 H 0.4047 0.1473 0.4953 0.036 Uiso 1 1 calc R
C17 C 0.6932(4) 0.3373(3) 0.7245(3) 0.0238(16) Uani 1 1 d .
H17 H 0.7468 0.3325 0.7445 0.029 Uiso 1 1 calc R
C18 C 0.6696(4) 0.3892(3) 0.7025(3) 0.0244(16) Uani 1 1 d .
H18 H 0.7041 0.4267 0.7056 0.029 Uiso 1 1 calc R
C19 C 0.3689(5) 0.4504(3) 0.8228(4) 0.0302(18) Uani 1 1 d .
H19 H 0.3445 0.4730 0.8634 0.036 Uiso 1 1 calc R
C20 C 0.3588(5) 0.3803(3) 0.7790(4) 0.0311(18) Uani 1 1 d .
H20 H 0.3260 0.3465 0.7846 0.037 Uiso 1 1 calc R
C21 C 0.6377(4) 0.6226(3) 0.7045(4) 0.0283(17) Uani 1 1 d .
H21 H 0.6693 0.6570 0.6988 0.034 Uiso 1 1 calc R
C22 C 0.6285(4) 0.5516(3) 0.6610(3) 0.0270(17) Uani 1 1 d .
H22 H 0.6520 0.5293 0.6199 0.032 Uiso 1 1 calc R
C23 C 0.6641(5) 0.4445(3) 0.9084(4) 0.0351(19) Uani 1 1 d .
H23 H 0.6855 0.4046 0.9130 0.042 Uiso 1 1 calc R
C24 C 0.5873(5) 0.4471(3) 0.8742(4) 0.0349(19) Uani 1 1 d .
H24 H 0.5468 0.4099 0.8519 0.042 Uiso 1 1 calc R
C25 C 0.8180(4) 0.7686(3) 0.8693(3) 0.0259(16) Uani 1 1 d .
H25 H 0.8687 0.7844 0.8625 0.031 Uiso 1 1 calc R
C26 C 0.7399(4) 0.7796(3) 0.8419(4) 0.0280(17) Uani 1 1 d .
H26 H 0.7280 0.8040 0.8128 0.034 Uiso 1 1 calc R
C27 C 1.0539(4) 0.6364(3) 1.1008(3) 0.0252(16) Uani 1 1 d .
H27 H 1.1017 0.6423 1.1339 0.030 Uiso 1 1 calc R
C28 C 0.9950(4) 0.5806(3) 1.0750(3) 0.0233(15) Uani 1 1 d .
H28 H 0.9955 0.5419 1.0872 0.028 Uiso 1 1 calc R
C29 C 0.3033(4) 0.6702(3) 0.7752(4) 0.0282(17) Uani 1 1 d .
H29 H 0.2486 0.6775 0.7599 0.034 Uiso 1 1 calc R
C30 C 0.3290(4) 0.6144(3) 0.7922(4) 0.0286(17) Uani 1 1 d .
H30 H 0.2950 0.5766 0.7890 0.034 Uiso 1 1 calc R
C31 C 0.0916(5) 0.0204(3) 0.3943(4) 0.044(2) Uani 1 1 d .
H31 H 0.0545 0.0560 0.4008 0.053 Uiso 1 1 calc R
C32 C 0.1658(5) 0.0249(4) 0.4371(4) 0.043(2) Uani 1 1 d .
H32 H 0.1886 0.0641 0.4773 0.052 Uiso 1 1 calc R
C33 C -0.1836(4) -0.1831(3) 0.0720(3) 0.0260(16) Uani 1 1 d .
H33 H -0.2356 -0.1888 0.0440 0.031 Uiso 1 1 calc R
C34 C -0.1628(4) -0.1386(3) 0.1422(3) 0.0256(16) Uani 1 1 d .
H34 H -0.1985 -0.1086 0.1703 0.031 Uiso 1 1 calc R
C35 C 0.3200(4) -0.2551(3) 0.1306(3) 0.0242(16) Uani 1 1 d .
H35 H 0.3714 -0.2676 0.1154 0.029 Uiso 1 1 calc R
C36 C 0.2449(4) -0.2596(3) 0.0880(3) 0.0282(17) Uani 1 1 d .
H36 H 0.2366 -0.2755 0.0388 0.034 Uiso 1 1 calc R
C37 C -0.1284(5) 0.0033(3) 0.3315(4) 0.0352(19) Uani 1 1 d .
H37 H -0.1568 -0.0289 0.3430 0.042 Uiso 1 1 calc R
C38 C -0.1345(5) 0.0740(4) 0.3593(4) 0.0373(19) Uani 1 1 d .
H38 H -0.1670 0.0993 0.3936 0.045 Uiso 1 1 calc R
C39 C 0.1325(5) -0.0933(3) 0.0808(4) 0.036(2) Uani 1 1 d .
H39 H 0.1591 -0.1197 0.0426 0.043 Uiso 1 1 calc R
C40 C 0.1211(5) -0.0235(3) 0.1048(4) 0.0334(19) Uani 1 1 d .
H40 H 0.1400 0.0071 0.0863 0.040 Uiso 1 1 calc R
C41 C 0.1187(4) -0.5031(3) 0.2321(3) 0.0180(14) Uani 1 1 d .
C42 C 0.1387(4) -0.5311(3) 0.2824(3) 0.0210(15) Uani 1 1 d .
H42 H 0.1472 -0.5790 0.2678 0.025 Uiso 1 1 calc R
C43 C 0.1463(4) -0.4883(3) 0.3541(3) 0.0195(15) Uani 1 1 d .
C44 C 0.1302(4) -0.4175(3) 0.3760(3) 0.0249(16) Uani 1 1 d .
H44 H 0.1333 -0.3892 0.4241 0.030 Uiso 1 1 calc R
C45 C 0.1098(4) -0.3890(3) 0.3265(3) 0.0181(14) Uani 1 1 d .
C46 C 0.1047(4) -0.4306(3) 0.2551(3) 0.0215(15) Uani 1 1 d .
H46 H 0.0919 -0.4109 0.2220 0.026 Uiso 1 1 calc R
C47 C 0.1186(4) -0.5455(3) 0.1535(3) 0.0209(15) Uani 1 1 d .
C48 C 0.1713(4) -0.5188(3) 0.4085(3) 0.0188(14) Uani 1 1 d .
C49 C 0.6292(4) 0.9932(3) 0.8461(3) 0.0184(14) Uani 1 1 d .
C50 C 0.6312(4) 1.0322(3) 0.8052(3) 0.0193(15) Uani 1 1 d .
H50 H 0.6464 1.0802 0.8272 0.023 Uiso 1 1 calc R
C51 C 0.6110(4) 1.0005(3) 0.7325(3) 0.0165(14) Uani 1 1 d .
C52 C 0.5878(4) 0.9294(3) 0.6995(3) 0.0200(15) Uani 1 1 d .
H52 H 0.5758 0.9076 0.6503 0.024 Uiso 1 1 calc R
C53 C 0.5825(4) 0.8904(3) 0.7404(3) 0.0154(14) Uani 1 1 d .
C54 C 0.6034(4) 0.9220(3) 0.8132(3) 0.0156(14) Uani 1 1 d .
H54 H 0.6002 0.8957 0.8403 0.019 Uiso 1 1 calc R
C55 C 0.6542(4) 1.0299(3) 0.9252(3) 0.0192(15) Uani 1 1 d .
C56 C 0.6167(4) 1.0449(3) 0.6898(3) 0.0197(15) Uani 1 1 d .
C57 C 0.8750(4) 0.4698(3) 1.2482(3) 0.0225(15) Uani 1 1 d .
C58 C 0.8522(4) 0.4981(3) 1.1989(3) 0.0216(15) Uani 1 1 d .
H58 H 0.8339 0.5437 1.2138 0.026 Uiso 1 1 calc R
C59 C 0.8561(4) 0.4599(3) 1.1272(3) 0.0194(15) Uani 1 1 d .
C60 C 0.8831(4) 0.3925(3) 1.1045(3) 0.0215(15) Uani 1 1 d .
H60 H 0.8858 0.3666 1.0567 0.026 Uiso 1 1 calc R
C61 C 0.9062(4) 0.3634(3) 1.1539(3) 0.0211(15) Uani 1 1 d .
C62 C 0.9027(4) 0.4016(3) 1.2252(3) 0.0216(15) Uani 1 1 d .
H62 H 0.9188 0.3818 1.2578 0.026 Uiso 1 1 calc R
C63 C 0.8638(4) 0.5128(3) 1.3243(3) 0.0238(16) Uani 1 1 d .
C64 C 0.8275(4) 0.4959(3) 1.0767(4) 0.0244(16) Uani 1 1 d .
C65 C 0.3812(4) 0.0042(3) 0.7635(3) 0.0169(14) Uani 1 1 d .
C66 C 0.3581(4) -0.0295(3) 0.6901(3) 0.0190(15) Uani 1 1 d .
H66 H 0.3432 -0.0777 0.6696 0.023 Uiso 1 1 calc R
C67 C 0.3569(4) 0.0078(3) 0.6469(3) 0.0182(14) Uani 1 1 d .
C68 C 0.3832(4) 0.0794(3) 0.6781(3) 0.0148(14) Uani 1 1 d .
H68 H 0.3853 0.1049 0.6501 0.018 Uiso 1 1 calc R
C69 C 0.4062(4) 0.1120(3) 0.7512(3) 0.0165(14) Uani 1 1 d .
C70 C 0.4028(4) 0.0761(3) 0.7948(3) 0.0192(15) Uani 1 1 d .
H70 H 0.4147 0.0997 0.8439 0.023 Uiso 1 1 calc R
C71 C 0.3254(4) -0.0298(3) 0.5684(3) 0.0197(15) Uani 1 1 d .
C72 C 0.3807(4) -0.0386(3) 0.8083(3) 0.0179(14) Uani 1 1 d .
O40 O 0.4476(4) 0.7128(3) 0.9943(3) 0.0673(19) Uani 1 1 d .
O41 O 0.3102(4) 0.7694(3) 0.4567(3) 0.0663(19) Uani 1 1 d .
O42 O 0.5574(4) 0.3053(4) 0.5013(3) 0.078(2) Uani 1 1 d .
O43 O 0.6963(3) 0.2275(2) 0.0484(2) 0.0436(14) Uani 1 1 d .
O44 O 0.7971(4) 0.6956(3) 0.1462(3) 0.0510(16) Uani 1 1 d .
O45 O 0.9271(5) 0.7673(4) 0.2632(4) 0.072(3) Uani 0.75 1 d PU
O46 O 0.9467(11) 0.1126(8) 0.5314(8) 0.105(5) Uani 0.50 1 d PU
O47 O 0.9307(16) 0.8651(13) 0.3475(13) 0.071(7) Uani 0.25 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Cu1 O29 151.92(16) 1_444 .
O8 Cu1 N4 91.32(18) 1_444 .
O29 Cu1 N4 88.71(17) . .
O8 Cu1 N3 89.85(19) 1_444 .
O29 Cu1 N3 87.69(18) . .
N4 Cu1 N3 174.42(19) . .
O8 Cu1 O25 109.99(16) 1_444 2_556
O29 Cu1 O25 98.02(15) . 2_556
N4 Cu1 O25 93.93(18) . 2_556
N3 Cu1 O25 90.80(19) . 2_556
O24 Cu2 N45 169.50(18) 2_556 2_566
O24 Cu2 N9 86.06(18) 2_556 .
N45 Cu2 N9 89.1(2) 2_566 .
O24 Cu2 N5 95.87(19) 2_556 .
N45 Cu2 N5 90.3(2) 2_566 .
N9 Cu2 N5 171.0(2) . .
O24 Cu2 O29 95.05(15) 2_556 .
N45 Cu2 O29 94.14(17) 2_566 .
N9 Cu2 O29 88.50(17) . .
N5 Cu2 O29 82.62(17) . .
O29 Cu3 O30 173.19(16) . .
O29 Cu3 N2 88.7(2) . .
O30 Cu3 N2 88.1(2) . .
O29 Cu3 N8 91.66(18) . .
O30 Cu3 N8 94.57(18) . .
N2 Cu3 N8 142.5(2) . .
N10 Cu4 O30 88.74(18) . .
N10 Cu4 N58 92.3(2) . .
O30 Cu4 N58 169.02(18) . .
N10 Cu4 N1 176.3(2) . .
O30 Cu4 N1 89.16(17) . .
N58 Cu4 N1 89.2(2) . .
N10 Cu4 N56 85.1(2) . .
O30 Cu4 N56 89.22(16) . .
N58 Cu4 N56 101.76(18) . .
N1 Cu4 N56 98.0(2) . .
N7 Cu5 N13 88.5(2) . .
N7 Cu5 N11 174.9(2) . .
N13 Cu5 N11 93.2(2) . .
N7 Cu5 N55 87.1(2) . .
N13 Cu5 N55 164.5(2) . .
N11 Cu5 N55 92.4(2) . .
N7 Cu5 O30 92.36(17) . .
N13 Cu5 O30 109.58(18) . .
N11 Cu5 O30 82.51(18) . .
N55 Cu5 O30 85.44(17) . .
O33 Cu6 N57 169.94(18) . .
O33 Cu6 N49 88.39(18) . .
N57 Cu6 N49 92.7(2) . .
O33 Cu6 N48 89.35(18) . .
N57 Cu6 N48 89.2(2) . .
N49 Cu6 N48 177.0(2) . .
O33 Cu6 N59 89.81(16) . .
N57 Cu6 N59 100.25(18) . .
N49 Cu6 N59 82.01(19) . .
N48 Cu6 N59 99.9(2) . .
N52 Cu7 N42 91.3(2) . 1_444
N52 Cu7 N50 172.6(2) . .
N42 Cu7 N50 89.7(2) 1_444 .
N52 Cu7 N60 92.6(2) . .
N42 Cu7 N60 162.4(2) 1_444 .
N50 Cu7 N60 88.6(2) . .
N52 Cu7 O33 88.68(17) . .
N42 Cu7 O33 106.31(17) 1_444 .
N50 Cu7 O33 83.98(17) . .
N60 Cu7 O33 90.89(17) . .
O34 Cu8 O33 175.21(16) . .
O34 Cu8 N47 86.93(19) . .
O33 Cu8 N47 89.28(19) . .
O34 Cu8 N53 94.08(18) . .
O33 Cu8 N53 90.71(18) . .
N47 Cu8 N53 139.2(2) . .
O34 Cu8 O6 90.67(17) . .
O33 Cu8 O6 88.66(17) . .
N47 Cu8 O6 119.81(19) . .
N53 Cu8 O6 101.02(17) . .
O10 Cu9 N27 170.68(18) 2_666 2_656
O10 Cu9 N23 95.64(19) 2_666 2_656
N27 Cu9 N23 89.39(19) 2_656 2_656
O10 Cu9 N54 85.98(18) 2_666 .
N27 Cu9 N54 89.78(19) 2_656 .
N23 Cu9 N54 174.3(2) 2_656 .
O10 Cu9 O34 95.42(16) 2_666 .
N27 Cu9 O34 92.91(17) 2_656 .
N23 Cu9 O34 83.90(17) 2_656 .
N54 Cu9 O34 90.49(18) . .
O22 Cu10 N24 90.08(18) . 2_656
O22 Cu10 N46 93.65(19) . .
N24 Cu10 N46 176.1(2) 2_656 .
O22 Cu10 O34 155.79(16) . .
N24 Cu10 O34 90.46(17) 2_656 .
N46 Cu10 O34 85.69(19) . .
O22 Cu10 O11 102.82(16) . 2_666
N24 Cu10 O11 90.38(19) 2_656 2_666
N46 Cu10 O11 89.9(2) . 2_666
O34 Cu10 O11 101.38(16) . 2_666
O31 Cu11 N19 87.42(19) . .
O31 Cu11 N14 88.76(19) . .
N19 Cu11 N14 164.9(2) . .
O31 Cu11 N12 142.74(19) . .
N19 Cu11 N12 96.2(2) . .
N14 Cu11 N12 95.7(2) . .
O31 Cu11 O37 132.64(17) . .
N19 Cu11 O37 89.7(2) . .
N14 Cu11 O37 82.2(2) . .
N12 Cu11 O37 84.6(2) . .
O4 Cu12 N16 91.17(19) 1_565 .
O4 Cu12 O31 162.26(16) 1_565 .
N16 Cu12 O31 90.41(18) . .
O4 Cu12 N15 88.29(19) 1_565 .
N16 Cu12 N15 169.1(2) . .
O31 Cu12 N15 86.86(18) . .
O4 Cu12 O18 105.70(16) 1_565 2_667
N16 Cu12 O18 90.15(19) . 2_667
O31 Cu12 O18 91.97(15) . 2_667
N15 Cu12 O18 100.44(19) . 2_667
O32 Cu13 O31 172.14(16) . .
O32 Cu13 N17 89.26(19) . .
O31 Cu13 N17 88.70(19) . .
O32 Cu13 N20 92.51(19) . .
O31 Cu13 N20 86.89(19) . .
N17 Cu13 N20 160.4(2) . .
O32 Cu13 O38 105.34(17) . .
O31 Cu13 O38 82.39(17) . .
N17 Cu13 O38 94.28(19) . .
N20 Cu13 O38 104.07(19) . .
N22 Cu14 N28 173.08(19) . .
N22 Cu14 N26 89.7(2) . .
N28 Cu14 N26 91.1(2) . .
N22 Cu14 N21 90.3(2) . .
N28 Cu14 N21 89.8(2) . .
N26 Cu14 N21 172.9(2) . .
N22 Cu14 O32 102.68(16) . .
N28 Cu14 O32 84.23(16) . .
N26 Cu14 O32 81.85(17) . .
N21 Cu14 O32 91.26(17) . .
N22 Cu14 O26 81.72(16) . .
N28 Cu14 O26 91.43(16) . .
N26 Cu14 O26 88.20(17) . .
N21 Cu14 O26 98.79(18) . .
O32 Cu14 O26 169.05(15) . .
O32 Cu15 N31 169.26(18) . .
O32 Cu15 N25 89.29(18) . .
N31 Cu15 N25 92.4(2) . .
O32 Cu15 N18 90.04(19) . .
N31 Cu15 N18 87.8(2) . .
N25 Cu15 N18 177.5(2) . .
O32 Cu15 N29 87.07(16) . .
N31 Cu15 N29 103.65(18) . .
N25 Cu15 N29 84.24(18) . .
N18 Cu15 N29 98.2(2) . .
O35 Cu16 N43 87.92(18) . .
O35 Cu16 N30 168.71(18) . .
N43 Cu16 N30 92.4(2) . .
O35 Cu16 N34 89.44(18) . .
N43 Cu16 N34 173.1(2) . .
N30 Cu16 N34 89.0(2) . .
O35 Cu16 N32 87.28(17) . .
N43 Cu16 N32 85.41(18) . .
N30 Cu16 N32 103.99(18) . .
N34 Cu16 N32 100.8(2) . .
N6 Cu17 N37 92.9(2) 2_566 .
N6 Cu17 N33 173.94(19) 2_566 .
N37 Cu17 N33 87.6(2) . .
N6 Cu17 N44 89.1(2) 2_566 .
N37 Cu17 N44 171.75(19) . .
N33 Cu17 N44 91.2(2) . .
N6 Cu17 O35 100.37(16) 2_566 .
N37 Cu17 O35 91.03(17) . .
N33 Cu17 O35 85.64(16) . .
N44 Cu17 O35 80.73(17) . .
N6 Cu17 O14 81.78(16) 2_566 .
N37 Cu17 O14 102.63(18) . .
N33 Cu17 O14 92.21(16) . .
N44 Cu17 O14 85.58(17) . .
O35 Cu17 O14 166.08(16) . .
O36 Cu18 O35 173.98(17) . .
O36 Cu18 N35 87.75(19) . .
O35 Cu18 N35 88.77(19) . .
O36 Cu18 N38 92.25(18) . .
O35 Cu18 N38 93.58(18) . .
N35 Cu18 N38 139.9(2) . .
O36 Cu18 O39 90.27(19) . .
O35 Cu18 O39 87.33(19) . .
N35 Cu18 O39 121.0(2) . .
N38 Cu18 O39 99.1(2) . .
N36 Cu19 N40 175.65(19) . .
N36 Cu19 O15 92.93(19) . .
N40 Cu19 O15 90.68(19) . .
N36 Cu19 O36 87.26(18) . .
N40 Cu19 O36 88.44(18) . .
O15 Cu19 O36 154.35(16) . .
N36 Cu19 O1 91.8(2) . 2_656
N40 Cu19 O1 89.65(19) . 2_656
O15 Cu19 O1 104.97(16) . 2_656
O36 Cu19 O1 100.66(16) . 2_656
O2 Cu20 N39 86.41(18) 2_656 .
O2 Cu20 N41 98.40(18) 2_656 .
N39 Cu20 N41 172.6(2) . .
O2 Cu20 N51 171.37(18) 2_656 1_666
N39 Cu20 N51 88.10(19) . 1_666
N41 Cu20 N51 87.75(19) . 1_666
O2 Cu20 O36 97.02(16) 2_656 .
N39 Cu20 O36 90.19(18) . .
N41 Cu20 O36 83.60(17) . .
N51 Cu20 O36 89.64(18) 1_666 .
O5 S1 O7 110.4(3) . .
O5 S1 O6 113.4(3) . .
O7 S1 O6 112.6(3) . .
O5 S1 C45 106.6(3) . .
O7 S1 C45 106.6(3) . .
O6 S1 C45 106.8(3) . .
O12 S2 O14 112.7(3) . .
O12 S2 O13 114.9(3) . .
O14 S2 O13 111.6(3) . .
O12 S2 C53 106.0(3) . .
O14 S2 C53 107.0(3) . .
O13 S2 C53 103.8(3) . .
O21 S3 O20 116.2(4) . .
O21 S3 O19 110.8(4) . .
O20 S3 O19 108.6(3) . .
O21 S3 C61 107.8(3) . .
O20 S3 C61 105.2(3) . .
O19 S3 C61 107.8(3) . .
O28 S4 O27 112.0(3) . .
O28 S4 O26 113.3(3) . .
O27 S4 O26 111.7(3) . .
O28 S4 C69 106.4(3) . .
O27 S4 C69 104.9(3) . .
O26 S4 C69 108.0(3) . .
C47 O1 Cu19 129.7(4) . 2_656
C47 O2 Cu20 132.3(4) . 2_656
C48 O4 Cu12 106.2(3) . 1_545
S1 O6 Cu8 143.8(3) . .
C55 O8 Cu1 106.6(4) . 1_666
C56 O10 Cu9 138.3(4) . 2_666
C56 O11 Cu10 125.1(4) . 2_666
S2 O14 Cu17 142.7(3) . .
C64 O15 Cu19 100.9(4) . .
C63 O18 Cu12 118.7(4) . 2_667
C71 O22 Cu10 106.7(4) . .
C72 O24 Cu2 138.0(4) . 2_556
C72 O25 Cu1 125.8(4) . 2_556
S4 O26 Cu14 141.9(3) . .
Cu3 O29 Cu1 120.26(19) . .
Cu3 O29 Cu2 114.93(17) . .
Cu1 O29 Cu2 105.15(18) . .
Cu3 O29 H29' 105.0 . .
Cu1 O29 H29' 105.0 . .
Cu2 O29 H29' 105.0 . .
Cu3 O30 Cu4 118.31(19) . .
Cu3 O30 Cu5 108.70(17) . .
Cu4 O30 Cu5 103.10(16) . .
Cu3 O30 H30' 108.8 . .
Cu4 O30 H30' 108.8 . .
Cu5 O30 H30' 108.8 . .
Cu11 O31 Cu13 106.93(17) . .
Cu11 O31 Cu12 118.9(2) . .
Cu13 O31 Cu12 114.45(19) . .
Cu11 O31 H31' 105.1 . .
Cu13 O31 H31' 105.1 . .
Cu12 O31 H31' 105.1 . .
Cu13 O32 Cu15 115.74(18) . .
Cu13 O32 Cu14 105.82(17) . .
Cu15 O32 Cu14 104.55(17) . .
Cu13 O32 H32' 110.1 . .
Cu15 O32 H32' 110.1 . .
Cu14 O32 H32' 110.1 . .
Cu8 O33 Cu6 119.2(2) . .
Cu8 O33 Cu7 114.23(18) . .
Cu6 O33 Cu7 103.96(16) . .
Cu8 O33 H33' 106.2 . .
Cu6 O33 H33' 106.2 . .
Cu7 O33 H33' 106.2 . .
Cu8 O34 Cu10 121.26(19) . .
Cu8 O34 Cu9 111.77(17) . .
Cu10 O34 Cu9 102.97(17) . .
Cu8 O34 H34' 106.7 . .
Cu10 O34 H34' 106.7 . .
Cu9 O34 H34' 106.7 . .
Cu18 O35 Cu16 118.85(18) . .
Cu18 O35 Cu17 111.26(18) . .
Cu16 O35 Cu17 105.25(17) . .
Cu18 O35 H35' 107.0 . .
Cu16 O35 H35' 107.0 . .
Cu17 O35 H35' 107.0 . .
Cu18 O36 Cu19 120.4(2) . .
Cu18 O36 Cu20 113.26(17) . .
Cu19 O36 Cu20 103.90(17) . .
Cu18 O36 H36' 106.1 . .
Cu19 O36 H36' 106.1 . .
Cu20 O36 H36' 106.1 . .
Cu11 O37 H37A 109.4 . .
Cu11 O37 H37B 109.1 . .
H37A O37 H37B 109.5 . .
Cu13 O38 H38A 109.4 . .
Cu13 O38 H38B 109.1 . .
H38A O38 H38B 109.5 . .
Cu18 O39 H39A 109.2 . .
Cu18 O39 H39B 109.3 . .
H39A O39 H39B 109.5 . .
N2 N1 C2 106.9(5) . .
N2 N1 Cu4 116.4(4) . .
C2 N1 Cu4 136.0(4) . .
N1 N2 N3 111.0(5) . .
N1 N2 Cu3 125.2(4) . .
N3 N2 Cu3 123.8(4) . .
N2 N3 C1 106.5(5) . .
N2 N3 Cu1 118.2(4) . .
C1 N3 Cu1 134.9(5) . .
N5 N4 C4 107.7(5) . .
N5 N4 Cu1 119.5(4) . .
C4 N4 Cu1 132.1(4) . .
N4 N5 N6 110.8(5) . .
N4 N5 Cu2 121.1(4) . .
N6 N5 Cu2 128.1(4) . .
N5 N6 C3 105.8(5) . .
N5 N6 Cu17 121.2(4) . 2_566
C3 N6 Cu17 132.4(4) . 2_566
N8 N7 C6 107.6(5) . .
N8 N7 Cu5 118.4(4) . .
C6 N7 Cu5 133.2(4) . .
N7 N8 N9 110.1(5) . .
N7 N8 Cu3 124.5(4) . .
N9 N8 Cu3 124.3(4) . .
C5 N9 N8 106.3(5) . .
C5 N9 Cu2 133.4(4) . .
N8 N9 Cu2 120.2(4) . .
C8 N10 N11 106.9(5) . .
C8 N10 Cu4 134.9(4) . .
N11 N10 Cu4 117.3(4) . .
N12 N11 N10 110.0(5) . .
N12 N11 Cu5 127.2(4) . .
N10 N11 Cu5 122.8(4) . .
C7 N12 N11 107.3(5) . .
C7 N12 Cu11 129.3(5) . .
N11 N12 Cu11 122.0(4) . .
C10 N13 N14 107.1(5) . .
C10 N13 Cu5 129.6(4) . .
N14 N13 Cu5 123.3(4) . .
N13 N14 N15 109.5(5) . .
N13 N14 Cu11 128.4(4) . .
N15 N14 Cu11 122.0(4) . .
C9 N15 N14 107.6(5) . .
C9 N15 Cu12 132.0(4) . .
N14 N15 Cu12 119.3(4) . .
N17 N16 C12 105.2(6) . .
N17 N16 Cu12 117.3(4) . .
C12 N16 Cu12 137.5(5) . .
N18 N17 N16 111.9(5) . .
N18 N17 Cu13 124.7(4) . .
N16 N17 Cu13 123.1(4) . .
N17 N18 C11 105.9(5) . .
N17 N18 Cu15 114.6(4) . .
C11 N18 Cu15 139.1(5) . .
N20 N19 C13 107.4(5) . .
N20 N19 Cu11 114.1(4) . .
C13 N19 Cu11 137.6(5) . .
N19 N20 N21 110.5(5) . .
N19 N20 Cu13 119.0(4) . .
N21 N20 Cu13 124.9(4) . .
C14 N21 N20 107.7(6) . .
C14 N21 Cu14 137.9(5) . .
N20 N21 Cu14 114.4(4) . .
C16 N22 N23 107.5(5) . .
C16 N22 Cu14 132.5(4) . .
N23 N22 Cu14 119.0(4) . .
N24 N23 N22 109.7(5) . .
N24 N23 Cu9 121.2(4) . 2_656
N22 N23 Cu9 128.8(4) . 2_656
N23 N24 C15 106.9(5) . .
N23 N24 Cu10 118.2(4) . 2_656
C15 N24 Cu10 134.3(4) . 2_656
C18 N25 N26 107.9(5) . .
C18 N25 Cu15 133.5(4) . .
N26 N25 Cu15 117.7(4) . .
N25 N26 N27 108.9(5) . .
N25 N26 Cu14 124.3(4) . .
N27 N26 Cu14 126.7(4) . .
C17 N27 N26 107.4(5) . .
C17 N27 Cu9 129.6(4) . 2_656
N26 N27 Cu9 120.9(4) . 2_656
C20 N28 N29 107.4(5) . .
C20 N28 Cu14 132.5(4) . .
N29 N28 Cu14 118.8(4) . .
N30 N29 N28 109.2(4) . .
N30 N29 Cu15 134.4(3) . .
N28 N29 Cu15 115.5(3) . .
N29 N30 C19 108.4(5) . .
N29 N30 Cu16 115.7(4) . .
C19 N30 Cu16 132.2(4) . .
N32 N31 C22 107.7(5) . .
N32 N31 Cu15 116.2(4) . .
C22 N31 Cu15 131.3(4) . .
N33 N32 N31 108.9(4) . .
N33 N32 Cu16 116.7(3) . .
N31 N32 Cu16 133.6(3) . .
N32 N33 C21 109.2(5) . .
N32 N33 Cu17 119.1(4) . .
C21 N33 Cu17 131.3(4) . .
N35 N34 C24 105.7(5) . .
N35 N34 Cu16 116.9(4) . .
C24 N34 Cu16 137.2(5) . .
N36 N35 N34 111.8(5) . .
N36 N35 Cu18 124.4(4) . .
N34 N35 Cu18 123.7(4) . .
N35 N36 C23 105.9(5) . .
N35 N36 Cu19 118.8(4) . .
C23 N36 Cu19 134.8(5) . .
N38 N37 C26 106.7(5) . .
N38 N37 Cu17 118.2(4) . .
C26 N37 Cu17 133.2(4) . .
N39 N38 N37 110.0(5) . .
N39 N38 Cu18 123.8(4) . .
N37 N38 Cu18 125.5(4) . .
N38 N39 C25 108.0(5) . .
N38 N39 Cu20 119.4(4) . .
C25 N39 Cu20 132.7(4) . .
C28 N40 N41 107.0(5) . .
C28 N40 Cu19 132.7(4) . .
N41 N40 Cu19 119.4(4) . .
N42 N41 N40 109.8(5) . .
N42 N41 Cu20 130.0(4) . .
N40 N41 Cu20 120.3(4) . .
N41 N42 C27 107.9(5) . .
N41 N42 Cu7 123.6(4) . 1_666
C27 N42 Cu7 123.9(4) . 1_666
C30 N43 N44 108.1(5) . .
C30 N43 Cu16 133.4(4) . .
N44 N43 Cu16 118.2(4) . .
N45 N44 N43 109.5(5) . .
N45 N44 Cu17 127.3(4) . .
N43 N44 Cu17 123.2(4) . .
N44 N45 C29 107.3(5) . .
N44 N45 Cu2 121.3(4) . 2_566
C29 N45 Cu2 129.6(4) . 2_566
N47 N46 C32 106.7(6) . .
N47 N46 Cu10 119.2(4) . .
C32 N46 Cu10 132.7(5) . .
N46 N47 N48 110.9(5) . .
N46 N47 Cu8 125.0(4) . .
N48 N47 Cu8 123.9(4) . .
C31 N48 N47 106.7(6) . .
C31 N48 Cu6 135.7(5) . .
N47 N48 Cu6 117.4(4) . .
N50 N49 C34 106.6(5) . .
N50 N49 Cu6 119.0(4) . .
C34 N49 Cu6 133.7(4) . .
N51 N50 N49 110.7(5) . .
N51 N50 Cu7 128.4(4) . .
N49 N50 Cu7 120.8(4) . .
N50 N51 C33 107.1(5) . .
N50 N51 Cu20 123.9(4) . 1_444
C33 N51 Cu20 126.5(4) . 1_444
N53 N52 C36 106.5(5) . .
N53 N52 Cu7 120.3(4) . .
C36 N52 Cu7 132.8(4) . .
N54 N53 N52 109.8(4) . .
N54 N53 Cu8 124.2(4) . .
N52 N53 Cu8 125.6(4) . .
C35 N54 N53 108.5(5) . .
C35 N54 Cu9 132.1(5) . .
N53 N54 Cu9 119.0(4) . .
N56 N55 C38 108.0(5) . .
N56 N55 Cu5 118.6(4) . .
C38 N55 Cu5 132.4(4) . .
N55 N56 N57 109.3(5) . .
N55 N56 Cu4 113.7(4) . .
N57 N56 Cu4 134.3(4) . .
N56 N57 C37 107.1(5) . .
N56 N57 Cu6 116.8(4) . .
C37 N57 Cu6 131.3(4) . .
N59 N58 C40 107.7(5) . .
N59 N58 Cu4 118.1(4) . .
C40 N58 Cu4 131.3(4) . .
N58 N59 N60 108.4(4) . .
N58 N59 Cu6 137.1(4) . .
N60 N59 Cu6 114.5(3) . .
N59 N60 C39 108.6(5) . .
N59 N60 Cu7 118.5(4) . .
C39 N60 Cu7 131.3(4) . .
N3 C1 C2 108.1(6) . .
N3 C1 H1 126.0 . .
C2 C1 H1 126.0 . .
N1 C2 C1 107.5(6) . .
N1 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
N6 C3 C4 109.0(6) . .
N6 C3 H3 125.5 . .
C4 C3 H3 125.5 . .
N4 C4 C3 106.6(5) . .
N4 C4 H4 126.7 . .
C3 C4 H4 126.7 . .
N9 C5 C6 108.9(6) . .
N9 C5 H5 125.6 . .
C6 C5 H5 125.6 . .
N7 C6 C5 107.1(6) . .
N7 C6 H6 126.4 . .
C5 C6 H6 126.4 . .
N12 C7 C8 108.2(6) . .
N12 C7 H7 125.9 . .
C8 C7 H7 125.9 . .
N10 C8 C7 107.6(6) . .
N10 C8 H8 126.2 . .
C7 C8 H8 126.2 . .
N15 C9 C10 107.5(5) . .
N15 C9 H9 126.3 . .
C10 C9 H9 126.3 . .
N13 C10 C9 108.4(6) . .
N13 C10 H10 125.8 . .
C9 C10 H10 125.8 . .
N18 C11 C12 108.2(6) . .
N18 C11 H11 125.9 . .
C12 C11 H11 125.9 . .
N16 C12 C11 108.8(6) . .
N16 C12 H12 125.6 . .
C11 C12 H12 125.6 . .
N19 C13 C14 106.4(6) . .
N19 C13 H13 126.8 . .
C14 C13 H13 126.8 . .
N21 C14 C13 108.1(6) . .
N21 C14 H14 126.0 . .
C13 C14 H14 126.0 . .
N24 C15 C16 107.4(6) . .
N24 C15 H15 126.3 . .
C16 C15 H15 126.3 . .
N22 C16 C15 108.5(6) . .
N22 C16 H16 125.7 . .
C15 C16 H16 125.7 . .
N27 C17 C18 107.7(6) . .
N27 C17 H17 126.2 . .
C18 C17 H17 126.2 . .
N25 C18 C17 108.0(6) . .
N25 C18 H18 126.0 . .
C17 C18 H18 126.0 . .
N30 C19 C20 106.9(5) . .
N30 C19 H19 126.5 . .
C20 C19 H19 126.5 . .
N28 C20 C19 108.1(6) . .
N28 C20 H20 126.0 . .
C19 C20 H20 126.0 . .
N33 C21 C22 106.6(5) . .
N33 C21 H21 126.7 . .
C22 C21 H21 126.7 . .
N31 C22 C21 107.5(5) . .
N31 C22 H22 126.2 . .
C21 C22 H22 126.2 . .
N36 C23 C24 109.3(6) . .
N36 C23 H23 125.3 . .
C24 C23 H23 125.3 . .
C23 C24 N34 107.3(6) . .
C23 C24 H24 126.4 . .
N34 C24 H24 126.4 . .
N39 C25 C26 107.4(6) . .
N39 C25 H25 126.3 . .
C26 C25 H25 126.3 . .
N37 C26 C25 108.0(6) . .
N37 C26 H26 126.0 . .
C25 C26 H26 126.0 . .
N42 C27 C28 108.0(6) . .
N42 C27 H27 126.0 . .
C28 C27 H27 126.0 . .
N40 C28 C27 107.2(6) . .
N40 C28 H28 126.4 . .
C27 C28 H28 126.4 . .
N45 C29 C30 107.6(6) . .
N45 C29 H29 126.2 . .
C30 C29 H29 126.2 . .
N43 C30 C29 107.4(6) . .
N43 C30 H30 126.3 . .
C29 C30 H30 126.3 . .
N48 C31 C32 108.3(6) . .
N48 C31 H31 125.9 . .
C32 C31 H31 125.9 . .
N46 C32 C31 107.5(6) . .
N46 C32 H32 126.3 . .
C31 C32 H32 126.3 . .
N51 C33 C34 107.1(6) . .
N51 C33 H33 126.4 . .
C34 C33 H33 126.4 . .
N49 C34 C33 108.5(6) . .
N49 C34 H34 125.8 . .
C33 C34 H34 125.8 . .
N54 C35 C36 107.3(6) . .
N54 C35 H35 126.3 . .
C36 C35 H35 126.3 . .
N52 C36 C35 108.0(5) . .
N52 C36 H36 126.0 . .
C35 C36 H36 126.0 . .
N57 C37 C38 108.4(6) . .
N57 C37 H37 125.8 . .
C38 C37 H37 125.8 . .
N55 C38 C37 107.1(6) . .
N55 C38 H38 126.4 . .
C37 C38 H38 126.4 . .
C40 C39 N60 106.3(6) . .
C40 C39 H39 126.8 . .
N60 C39 H39 126.8 . .
N58 C40 C39 109.0(6) . .
N58 C40 H40 125.5 . .
C39 C40 H40 125.5 . .
C42 C41 C46 119.0(5) . .
C42 C41 C47 122.7(5) . .
C46 C41 C47 118.1(5) . .
C41 C42 C43 120.5(5) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C42 C43 C44 119.9(6) . .
C42 C43 C48 120.1(5) . .
C44 C43 C48 120.0(5) . .
C45 C44 C43 120.1(6) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C46 C45 C44 120.3(5) . .
C46 C45 S1 119.5(5) . .
C44 C45 S1 120.2(4) . .
C45 C46 C41 120.1(6) . .
C45 C46 H46 119.9 . .
C41 C46 H46 119.9 . .
O1 C47 O2 127.6(5) . .
O1 C47 C41 115.8(5) . .
O2 C47 C41 116.5(5) . .
O3 C48 O4 123.2(5) . .
O3 C48 C43 119.6(5) . .
O4 C48 C43 117.2(5) . .
C50 C49 C54 119.4(5) . .
C50 C49 C55 118.7(5) . .
C54 C49 C55 121.9(5) . .
C51 C50 C49 120.7(5) . .
C51 C50 H50 119.6 . .
C49 C50 H50 119.6 . .
C50 C51 C52 120.0(5) . .
C50 C51 C56 118.7(5) . .
C52 C51 C56 121.2(5) . .
C51 C52 C53 119.7(6) . .
C51 C52 H52 120.2 . .
C53 C52 H52 120.2 . .
C54 C53 C52 120.3(5) . .
C54 C53 S2 121.0(4) . .
C52 C53 S2 118.6(4) . .
C53 C54 C49 119.8(5) . .
C53 C54 H54 120.1 . .
C49 C54 H54 120.1 . .
O9 C55 O8 123.4(6) . .
O9 C55 C49 120.0(5) . .
O8 C55 C49 116.6(5) . .
O11 C56 O10 126.5(5) . .
O11 C56 C51 117.8(5) . .
O10 C56 C51 115.7(5) . .
C58 C57 C62 118.9(6) . .
C58 C57 C63 118.1(5) . .
C62 C57 C63 122.9(6) . .
C57 C58 C59 121.3(6) . .
C57 C58 H58 119.4 . .
C59 C58 H58 119.4 . .
C60 C59 C58 119.8(5) . .
C60 C59 C64 123.2(5) . .
C58 C59 C64 116.9(5) . .
C59 C60 C61 119.4(5) . .
C59 C60 H60 120.3 . .
C61 C60 H60 120.3 . .
C62 C61 C60 120.7(5) . .
C62 C61 S3 119.0(5) . .
C60 C61 S3 120.2(5) . .
C61 C62 C57 119.9(6) . .
C61 C62 H62 120.0 . .
C57 C62 H62 120.0 . .
O18 C63 O17 124.8(6) . .
O18 C63 C57 120.4(5) . .
O17 C63 C57 114.8(5) . .
O16 C64 O15 123.9(6) . .
O16 C64 C59 118.4(6) . .
O15 C64 C59 117.7(5) . .
C70 C65 C66 120.0(5) . .
C70 C65 C72 120.9(5) . .
C66 C65 C72 119.1(5) . .
C65 C66 C67 121.1(5) . .
C65 C66 H66 119.4 . .
C67 C66 H66 119.4 . .
C66 C67 C68 118.8(5) . .
C66 C67 C71 119.2(5) . .
C68 C67 C71 122.1(5) . .
C69 C68 C67 119.2(5) . .
C69 C68 H68 120.4 . .
C67 C68 H68 120.4 . .
C70 C69 C68 122.1(5) . .
C70 C69 S4 118.2(4) . .
C68 C69 S4 119.1(4) . .
C69 C70 C65 118.6(5) . .
C69 C70 H70 120.7 . .
C65 C70 H70 120.7 . .
O23 C71 O22 124.4(6) . .
O23 C71 C67 118.3(5) . .
O22 C71 C67 117.3(5) . .
O24 C72 O25 127.5(5) . .
O24 C72 C65 115.0(5) . .
O25 C72 C65 117.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.978(4) 1_444
Cu1 O29 2.009(4) .
Cu1 N4 2.022(5) .
Cu1 N3 2.030(5) .
Cu1 O25 2.183(4) 2_556
Cu2 O24 1.943(4) 2_556
Cu2 N45 1.994(5) 2_566
Cu2 N9 2.010(5) .
Cu2 N5 2.029(5) .
Cu2 O29 2.252(4) .
Cu3 O29 1.909(4) .
Cu3 O30 1.941(4) .
Cu3 N2 1.983(5) .
Cu3 N8 2.053(5) .
Cu4 N10 1.979(5) .
Cu4 O30 1.994(4) .
Cu4 N58 1.999(5) .
Cu4 N1 2.022(5) .
Cu4 N56 2.296(5) .
Cu5 N7 1.984(5) .
Cu5 N13 2.000(5) .
Cu5 N11 2.021(5) .
Cu5 N55 2.028(5) .
Cu5 O30 2.283(4) .
Cu6 O33 1.972(4) .
Cu6 N57 1.980(5) .
Cu6 N49 2.000(5) .
Cu6 N48 2.036(6) .
Cu6 N59 2.360(5) .
Cu7 N52 1.979(5) .
Cu7 N42 2.003(5) 1_444
Cu7 N50 2.007(5) .
Cu7 N60 2.029(5) .
Cu7 O33 2.251(4) .
Cu8 O34 1.918(4) .
Cu8 O33 1.940(4) .
Cu8 N47 1.968(5) .
Cu8 N53 2.031(5) .
Cu8 O6 2.400(4) .
Cu9 O10 1.942(4) 2_666
Cu9 N27 1.997(5) 2_656
Cu9 N23 2.006(5) 2_656
Cu9 N54 2.009(5) .
Cu9 O34 2.253(4) .
Cu10 O22 1.995(4) .
Cu10 N24 2.017(5) 2_656
Cu10 N46 2.018(5) .
Cu10 O34 2.029(4) .
Cu10 O11 2.150(4) 2_666
Cu11 O31 1.938(4) .
Cu11 N19 1.969(5) .
Cu11 N14 1.968(5) .
Cu11 N12 2.016(5) .
Cu11 O37 2.550(6) .
Cu12 O4 1.966(4) 1_565
Cu12 N16 1.990(6) .
Cu12 O31 1.991(4) .
Cu12 N15 2.013(5) .
Cu12 O18 2.320(4) 2_667
Cu13 O32 1.940(4) .
Cu13 O31 1.964(4) .
Cu13 N17 1.967(5) .
Cu13 N20 2.011(5) .
Cu13 O38 2.310(4) .
Cu14 N22 2.018(5) .
Cu14 N28 2.020(5) .
Cu14 N26 2.021(5) .
Cu14 N21 2.027(5) .
Cu14 O32 2.324(4) .
Cu14 O26 2.521(4) .
Cu15 O32 1.973(4) .
Cu15 N31 1.973(5) .
Cu15 N25 1.993(5) .
Cu15 N18 2.028(5) .
Cu15 N29 2.303(5) .
Cu16 O35 1.973(4) .
Cu16 N43 1.983(5) .
Cu16 N30 1.989(5) .
Cu16 N34 2.013(5) .
Cu16 N32 2.278(5) .
Cu17 N6 2.001(5) 2_566
Cu17 N37 2.004(5) .
Cu17 N33 2.012(5) .
Cu17 N44 2.037(5) .
Cu17 O35 2.296(4) .
Cu17 O14 2.506(4) .
Cu18 O36 1.916(4) .
Cu18 O35 1.921(4) .
Cu18 N35 1.988(5) .
Cu18 N38 2.064(5) .
Cu18 O39 2.263(5) .
Cu19 N36 2.003(5) .
Cu19 N40 2.016(5) .
Cu19 O15 2.030(4) .
Cu19 O36 2.035(4) .
Cu19 O1 2.115(4) 2_656
Cu20 O2 1.999(4) 2_656
Cu20 N39 2.001(5) .
Cu20 N41 2.014(5) .
Cu20 N51 2.064(5) 1_666
Cu20 O36 2.237(4) .
S1 O5 1.443(5) .
S1 O7 1.451(5) .
S1 O6 1.464(4) .
S1 C45 1.781(6) .
S2 O12 1.442(5) .
S2 O14 1.453(4) .
S2 O13 1.459(5) .
S2 C53 1.781(6) .
S3 O21 1.427(5) .
S3 O20 1.450(6) .
S3 O19 1.478(5) .
S3 C61 1.790(6) .
S4 O28 1.443(5) .
S4 O27 1.445(5) .
S4 O26 1.461(4) .
S4 C69 1.788(6) .
O1 C47 1.245(7) .
O1 Cu19 2.115(4) 2_656
O2 C47 1.275(7) .
O2 Cu20 1.999(4) 2_656
O3 C48 1.254(7) .
O4 C48 1.288(7) .
O4 Cu12 1.966(4) 1_545
O8 C55 1.282(7) .
O8 Cu1 1.978(4) 1_666
O9 C55 1.236(7) .
O10 C56 1.269(7) .
O10 Cu9 1.942(4) 2_666
O11 C56 1.258(7) .
O11 Cu10 2.151(4) 2_666
O15 C64 1.264(7) .
O16 C64 1.248(7) .
O17 C63 1.264(7) .
O18 C63 1.251(7) .
O18 Cu12 2.320(4) 2_667
O22 C71 1.269(7) .
O23 C71 1.244(7) .
O24 C72 1.254(7) .
O24 Cu2 1.943(4) 2_556
O25 C72 1.256(7) .
O25 Cu1 2.183(4) 2_556
O29 H29' 0.9800 .
O30 H30' 0.9800 .
O31 H31' 0.9800 .
O32 H32' 0.9800 .
O33 H33' 0.9800 .
O34 H34' 0.9800 .
O35 H35' 0.9800 .
O36 H36' 0.9800 .
O37 H37A 0.8499 .
O37 H37B 0.8500 .
O38 H38A 0.8498 .
O38 H38B 0.8500 .
O39 H39A 0.8500 .
O39 H39B 0.8499 .
N1 N2 1.327(7) .
N1 C2 1.338(7) .
N2 N3 1.330(7) .
N3 C1 1.338(7) .
N4 N5 1.328(6) .
N4 C4 1.336(8) .
N5 N6 1.329(6) .
N6 C3 1.344(7) .
N6 Cu17 2.002(5) 2_566
N7 N8 1.330(6) .
N7 C6 1.333(7) .
N8 N9 1.340(6) .
N9 C5 1.331(7) .
N10 C8 1.338(8) .
N10 N11 1.344(6) .
N11 N12 1.339(7) .
N12 C7 1.325(8) .
N13 C10 1.321(7) .
N13 N14 1.330(7) .
N14 N15 1.330(6) .
N15 C9 1.323(7) .
N16 N17 1.332(7) .
N16 C12 1.339(8) .
N17 N18 1.325(7) .
N18 C11 1.336(8) .
N19 N20 1.319(7) .
N19 C13 1.344(7) .
N20 N21 1.319(6) .
N21 C14 1.316(8) .
N22 C16 1.324(8) .
N22 N23 1.335(7) .
N23 N24 1.333(6) .
N23 Cu9 2.006(5) 2_656
N24 C15 1.351(8) .
N24 Cu10 2.017(5) 2_656
N25 C18 1.323(8) .
N25 N26 1.334(6) .
N26 N27 1.336(7) .
N27 C17 1.336(8) .
N27 Cu9 1.998(5) 2_656
N28 C20 1.332(7) .
N28 N29 1.345(6) .
N29 N30 1.318(6) .
N30 C19 1.343(7) .
N31 N32 1.338(6) .
N31 C22 1.368(7) .
N32 N33 1.337(6) .
N33 C21 1.351(8) .
N34 N35 1.330(7) .
N34 C24 1.363(7) .
N35 N36 1.325(6) .
N36 C23 1.336(8) .
N37 N38 1.339(6) .
N37 C26 1.365(8) .
N38 N39 1.336(7) .
N39 C25 1.348(7) .
N40 C28 1.344(8) .
N40 N41 1.351(6) .
N41 N42 1.321(7) .
N42 C27 1.335(7) .
N42 Cu7 2.003(5) 1_666
N43 C30 1.331(8) .
N43 N44 1.347(6) .
N44 N45 1.334(7) .
N45 C29 1.352(8) .
N45 Cu2 1.994(5) 2_566
N46 N47 1.319(7) .
N46 C32 1.343(8) .
N47 N48 1.334(7) .
N48 C31 1.323(8) .
N49 N50 1.333(6) .
N49 C34 1.336(8) .
N50 N51 1.329(7) .
N51 C33 1.347(7) .
N51 Cu20 2.064(5) 1_444
N52 N53 1.343(6) .
N52 C36 1.361(7) .
N53 N54 1.339(7) .
N54 C35 1.332(7) .
N55 N56 1.328(6) .
N55 C38 1.352(8) .
N56 N57 1.342(6) .
N57 C37 1.346(8) .
N58 N59 1.334(6) .
N58 C40 1.340(7) .
N59 N60 1.337(6) .
N60 C39 1.354(8) .
C1 C2 1.372(9) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.367(8) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.366(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.379(9) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.358(8) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.353(10) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.380(9) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.356(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.359(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.366(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.379(8) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.352(10) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.367(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.374(9) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.384(8) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.368(10) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.371(9) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.377(9) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.353(9) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.350(8) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.383(8) .
C41 C46 1.411(8) .
C41 C47 1.515(8) .
C42 C43 1.385(8) .
C42 H42 0.9300 .
C43 C44 1.388(8) .
C43 C48 1.508(8) .
C44 C45 1.378(8) .
C44 H44 0.9300 .
C45 C46 1.376(8) .
C46 H46 0.9300 .
C49 C50 1.386(7) .
C49 C54 1.391(8) .
C49 C55 1.503(8) .
C50 C51 1.376(8) .
C50 H50 0.9300 .
C51 C52 1.377(8) .
C51 C56 1.518(7) .
C52 C53 1.394(7) .
C52 H52 0.9300 .
C53 C54 1.377(8) .
C54 H54 0.9300 .
C57 C58 1.377(8) .
C57 C62 1.395(8) .
C57 C63 1.512(8) .
C58 C59 1.391(8) .
C58 H58 0.9300 .
C59 C60 1.377(8) .
C59 C64 1.533(8) .
C60 C61 1.391(8) .
C60 H60 0.9300 .
C61 C62 1.384(8) .
C62 H62 0.9300 .
C65 C70 1.387(8) .
C65 C66 1.394(8) .
C65 C72 1.517(7) .
C66 C67 1.395(8) .
C66 H66 0.9300 .
C67 C68 1.397(8) .
C67 C71 1.509(8) .
C68 C69 1.388(8) .
C68 H68 0.9300 .
C69 C70 1.386(7) .
C70 H70 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 S1 O6 Cu8 -42.6(6) . .
O7 S1 O6 Cu8 83.6(6) . .
C45 S1 O6 Cu8 -159.7(5) . .
O34 Cu8 O6 S1 71.8(5) . .
O33 Cu8 O6 S1 -103.4(5) . .
N47 Cu8 O6 S1 -15.0(6) . .
N53 Cu8 O6 S1 166.1(5) . .
O12 S2 O14 Cu17 145.7(4) . .
O13 S2 O14 Cu17 14.7(5) . .
C53 S2 O14 Cu17 -98.2(4) . .
N6 Cu17 O14 S2 120.2(4) 2_566 .
N37 Cu17 O14 S2 29.1(4) . .
N33 Cu17 O14 S2 -59.0(4) . .
N44 Cu17 O14 S2 -150.1(4) . .
O35 Cu17 O14 S2 -139.8(5) . .
N36 Cu19 O15 C64 -96.2(4) . .
N40 Cu19 O15 C64 81.4(4) . .
O36 Cu19 O15 C64 -6.4(7) . .
O1 Cu19 O15 C64 171.2(4) 2_656 .
N24 Cu10 O22 C71 -78.3(4) 2_656 .
N46 Cu10 O22 C71 100.6(4) . .
O34 Cu10 O22 C71 13.0(7) . .
O11 Cu10 O22 C71 -168.7(4) 2_666 .
O28 S4 O26 Cu14 -141.1(4) . .
O27 S4 O26 Cu14 -13.6(5) . .
C69 S4 O26 Cu14 101.3(4) . .
N22 Cu14 O26 S4 -119.4(4) . .
N28 Cu14 O26 S4 59.6(4) . .
N26 Cu14 O26 S4 150.7(4) . .
N21 Cu14 O26 S4 -30.4(4) . .
O32 Cu14 O26 S4 126.1(7) . .
O30 Cu3 O29 Cu1 71.8(14) . .
N2 Cu3 O29 Cu1 10.4(2) . .
N8 Cu3 O29 Cu1 -132.1(2) . .
O30 Cu3 O29 Cu2 -161.0(13) . .
N2 Cu3 O29 Cu2 137.6(2) . .
N8 Cu3 O29 Cu2 -4.8(2) . .
O8 Cu1 O29 Cu3 -97.3(4) 1_444 .
N4 Cu1 O29 Cu3 172.3(2) . .
N3 Cu1 O29 Cu3 -12.0(2) . .
O25 Cu1 O29 Cu3 78.5(2) 2_556 .
O8 Cu1 O29 Cu2 131.1(3) 1_444 .
N4 Cu1 O29 Cu2 40.73(18) . .
N3 Cu1 O29 Cu2 -143.54(19) . .
O25 Cu1 O29 Cu2 -53.06(19) 2_556 .
O24 Cu2 O29 Cu3 -83.0(2) 2_556 .
N45 Cu2 O29 Cu3 92.0(2) 2_566 .
N9 Cu2 O29 Cu3 2.9(2) . .
N5 Cu2 O29 Cu3 -178.3(2) . .
O24 Cu2 O29 Cu1 51.59(19) 2_556 .
N45 Cu2 O29 Cu1 -133.5(2) 2_566 .
N9 Cu2 O29 Cu1 137.51(19) . .
N5 Cu2 O29 Cu1 -43.69(19) . .
O29 Cu3 O30 Cu4 -76.2(14) . .
N2 Cu3 O30 Cu4 -14.7(2) . .
N8 Cu3 O30 Cu4 127.8(2) . .
O29 Cu3 O30 Cu5 166.8(13) . .
N2 Cu3 O30 Cu5 -131.7(2) . .
N8 Cu3 O30 Cu5 10.8(2) . .
N10 Cu4 O30 Cu3 -165.9(2) . .
N58 Cu4 O30 Cu3 98.5(10) . .
N1 Cu4 O30 Cu3 17.2(2) . .
N56 Cu4 O30 Cu3 -80.8(2) . .
N10 Cu4 O30 Cu5 -46.0(2) . .
N58 Cu4 O30 Cu5 -141.6(10) . .
N1 Cu4 O30 Cu5 137.12(19) . .
N56 Cu4 O30 Cu5 39.15(19) . .
N7 Cu5 O30 Cu3 -11.0(2) . .
N13 Cu5 O30 Cu3 -100.3(2) . .
N11 Cu5 O30 Cu3 168.9(2) . .
N55 Cu5 O30 Cu3 75.9(2) . .
N7 Cu5 O30 Cu4 -137.4(2) . .
N13 Cu5 O30 Cu4 133.3(2) . .
N11 Cu5 O30 Cu4 42.6(2) . .
N55 Cu5 O30 Cu4 -50.4(2) . .
N19 Cu11 O31 Cu13 48.3(2) . .
N14 Cu11 O31 Cu13 -146.3(2) . .
N12 Cu11 O31 Cu13 -48.6(4) . .
O37 Cu11 O31 Cu13 135.5(2) . .
N19 Cu11 O31 Cu12 179.8(2) . .
N14 Cu11 O31 Cu12 -14.9(2) . .
N12 Cu11 O31 Cu12 82.9(4) . .
O37 Cu11 O31 Cu12 -93.0(3) . .
O32 Cu13 O31 Cu11 -127.2(11) . .
N17 Cu13 O31 Cu11 157.8(2) . .
N20 Cu13 O31 Cu11 -41.4(2) . .
O38 Cu13 O31 Cu11 63.29(19) . .
O32 Cu13 O31 Cu12 99.0(11) . .
N17 Cu13 O31 Cu12 23.9(2) . .
N20 Cu13 O31 Cu12 -175.2(2) . .
O38 Cu13 O31 Cu12 -70.6(2) . .
O4 Cu12 O31 Cu11 -55.0(7) 1_565 .
N16 Cu12 O31 Cu11 -150.1(2) . .
N15 Cu12 O31 Cu11 19.4(2) . .
O18 Cu12 O31 Cu11 119.7(2) 2_667 .
O4 Cu12 O31 Cu13 73.0(6) 1_565 .
N16 Cu12 O31 Cu13 -22.1(2) . .
N15 Cu12 O31 Cu13 147.4(2) . .
O18 Cu12 O31 Cu13 -112.3(2) 2_667 .
O31 Cu13 O32 Cu15 -56.1(12) . .
N17 Cu13 O32 Cu15 18.9(2) . .
N20 Cu13 O32 Cu15 -141.5(2) . .
O38 Cu13 O32 Cu15 113.2(2) . .
O31 Cu13 O32 Cu14 59.2(12) . .
N17 Cu13 O32 Cu14 134.20(19) . .
N20 Cu13 O32 Cu14 -26.24(19) . .
O38 Cu13 O32 Cu14 -131.57(17) . .
N31 Cu15 O32 Cu13 -101.7(10) . .
N25 Cu15 O32 Cu13 159.1(2) . .
N18 Cu15 O32 Cu13 -23.3(2) . .
N29 Cu15 O32 Cu13 74.9(2) . .
N31 Cu15 O32 Cu14 142.4(9) . .
N25 Cu15 O32 Cu14 43.16(19) . .
N18 Cu15 O32 Cu14 -139.3(2) . .
N29 Cu15 O32 Cu14 -41.11(17) . .
N22 Cu14 O32 Cu13 109.4(2) . .
N28 Cu14 O32 Cu13 -70.9(2) . .
N26 Cu14 O32 Cu13 -162.8(2) . .
N21 Cu14 O32 Cu13 18.8(2) . .
O26 Cu14 O32 Cu13 -138.0(6) . .
N22 Cu14 O32 Cu15 -128.0(2) . .
N28 Cu14 O32 Cu15 51.8(2) . .
N26 Cu14 O32 Cu15 -40.16(19) . .
N21 Cu14 O32 Cu15 141.4(2) . .
O26 Cu14 O32 Cu15 -15.3(8) . .
O34 Cu8 O33 Cu6 47(2) . .
N47 Cu8 O33 Cu6 9.2(2) . .
N53 Cu8 O33 Cu6 -130.0(2) . .
O6 Cu8 O33 Cu6 129.0(2) . .
O34 Cu8 O33 Cu7 170.6(19) . .
N47 Cu8 O33 Cu7 132.8(2) . .
N53 Cu8 O33 Cu7 -6.3(2) . .
O6 Cu8 O33 Cu7 -107.33(19) . .
N57 Cu6 O33 Cu8 -90.9(12) . .
N49 Cu6 O33 Cu8 172.6(2) . .
N48 Cu6 O33 Cu8 -9.2(2) . .
N59 Cu6 O33 Cu8 90.6(2) . .
N57 Cu6 O33 Cu7 140.6(11) . .
N49 Cu6 O33 Cu7 44.1(2) . .
N48 Cu6 O33 Cu7 -137.8(2) . .
N59 Cu6 O33 Cu7 -37.90(19) . .
N52 Cu7 O33 Cu8 6.9(2) . .
N42 Cu7 O33 Cu8 97.9(2) 1_444 .
N50 Cu7 O33 Cu8 -174.2(2) . .
N60 Cu7 O33 Cu8 -85.7(2) . .
N52 Cu7 O33 Cu6 138.4(2) . .
N42 Cu7 O33 Cu6 -130.6(2) 1_444 .
N50 Cu7 O33 Cu6 -42.7(2) . .
N60 Cu7 O33 Cu6 45.8(2) . .
O33 Cu8 O34 Cu10 -50(2) . .
N47 Cu8 O34 Cu10 -11.8(2) . .
N53 Cu8 O34 Cu10 127.3(2) . .
O6 Cu8 O34 Cu10 -131.6(2) . .
O33 Cu8 O34 Cu9 -171.3(19) . .
N47 Cu8 O34 Cu9 -133.5(2) . .
N53 Cu8 O34 Cu9 5.6(2) . .
O6 Cu8 O34 Cu9 106.70(18) . .
O22 Cu10 O34 Cu8 103.4(4) . .
N24 Cu10 O34 Cu8 -165.4(2) 2_656 .
N46 Cu10 O34 Cu8 14.1(2) . .
O11 Cu10 O34 Cu8 -74.9(2) 2_666 .
O22 Cu10 O34 Cu9 -130.8(4) . .
N24 Cu10 O34 Cu9 -39.60(18) 2_656 .
N46 Cu10 O34 Cu9 139.9(2) . .
O11 Cu10 O34 Cu9 50.88(19) 2_666 .
O10 Cu9 O34 Cu8 80.1(2) 2_666 .
N27 Cu9 O34 Cu8 -95.7(2) 2_656 .
N23 Cu9 O34 Cu8 175.2(2) 2_656 .
N54 Cu9 O34 Cu8 -5.9(2) . .
O10 Cu9 O34 Cu10 -51.62(19) 2_666 .
N27 Cu9 O34 Cu10 132.57(19) 2_656 .
N23 Cu9 O34 Cu10 43.49(18) 2_656 .
N54 Cu9 O34 Cu10 -137.63(18) . .
O36 Cu18 O35 Cu16 -67.3(16) . .
N35 Cu18 O35 Cu16 -12.7(2) . .
N38 Cu18 O35 Cu16 127.2(2) . .
O39 Cu18 O35 Cu16 -133.8(2) . .
O36 Cu18 O35 Cu17 170.2(15) . .
N35 Cu18 O35 Cu17 -135.1(2) . .
N38 Cu18 O35 Cu17 4.8(2) . .
O39 Cu18 O35 Cu17 103.7(2) . .
N43 Cu16 O35 Cu18 -171.0(2) . .
N30 Cu16 O35 Cu18 97.4(9) . .
N34 Cu16 O35 Cu18 15.4(2) . .
N32 Cu16 O35 Cu18 -85.5(2) . .
N43 Cu16 O35 Cu17 -45.57(19) . .
N30 Cu16 O35 Cu17 -137.2(9) . .
N34 Cu16 O35 Cu17 140.8(2) . .
N32 Cu16 O35 Cu17 39.94(18) . .
N6 Cu17 O35 Cu18 -99.5(2) 2_566 .
N37 Cu17 O35 Cu18 -6.4(2) . .
N33 Cu17 O35 Cu18 81.2(2) . .
N44 Cu17 O35 Cu18 173.1(2) . .
O14 Cu17 O35 Cu18 162.7(5) . .
N6 Cu17 O35 Cu16 130.5(2) 2_566 .
N37 Cu17 O35 Cu16 -136.4(2) . .
N33 Cu17 O35 Cu16 -48.8(2) . .
N44 Cu17 O35 Cu16 43.14(19) . .
O14 Cu17 O35 Cu16 32.7(6) . .
O35 Cu18 O36 Cu19 61.6(17) . .
N35 Cu18 O36 Cu19 6.9(2) . .
N38 Cu18 O36 Cu19 -132.9(2) . .
O39 Cu18 O36 Cu19 128.0(2) . .
O35 Cu18 O36 Cu20 -174.7(15) . .
N35 Cu18 O36 Cu20 130.6(2) . .
N38 Cu18 O36 Cu20 -9.2(2) . .
O39 Cu18 O36 Cu20 -108.3(2) . .
N36 Cu19 O36 Cu18 -10.5(2) . .
N40 Cu19 O36 Cu18 170.2(2) . .
O15 Cu19 O36 Cu18 -101.5(4) . .
O1 Cu19 O36 Cu18 80.8(2) 2_656 .
N36 Cu19 O36 Cu20 -138.5(2) . .
N40 Cu19 O36 Cu20 42.09(19) . .
O15 Cu19 O36 Cu20 130.4(4) . .
O1 Cu19 O36 Cu20 -47.3(2) 2_656 .
O2 Cu20 O36 Cu18 -79.5(2) 2_656 .
N39 Cu20 O36 Cu18 6.9(2) . .
N41 Cu20 O36 Cu18 -177.2(2) . .
N51 Cu20 O36 Cu18 95.0(2) 1_666 .
O2 Cu20 O36 Cu19 52.8(2) 2_656 .
N39 Cu20 O36 Cu19 139.2(2) . .
N41 Cu20 O36 Cu19 -44.90(19) . .
N51 Cu20 O36 Cu19 -132.7(2) 1_666 .
N10 Cu4 N1 N2 -69(3) . .
O30 Cu4 N1 N2 -13.3(4) . .
N58 Cu4 N1 N2 177.5(4) . .
N56 Cu4 N1 N2 75.8(4) . .
N10 Cu4 N1 C2 122(3) . .
O30 Cu4 N1 C2 177.7(7) . .
N58 Cu4 N1 C2 8.6(7) . .
N56 Cu4 N1 C2 -93.2(6) . .
C2 N1 N2 N3 0.5(7) . .
Cu4 N1 N2 N3 -171.5(4) . .
C2 N1 N2 Cu3 178.2(4) . .
Cu4 N1 N2 Cu3 6.2(6) . .
O29 Cu3 N2 N1 179.1(5) . .
O30 Cu3 N2 N1 5.0(5) . .
N8 Cu3 N2 N1 -90.0(6) . .
O29 Cu3 N2 N3 -3.5(5) . .
O30 Cu3 N2 N3 -177.5(5) . .
N8 Cu3 N2 N3 87.5(6) . .
N1 N2 N3 C1 -0.2(7) . .
Cu3 N2 N3 C1 -178.0(4) . .
N1 N2 N3 Cu1 173.4(4) . .
Cu3 N2 N3 Cu1 -4.4(6) . .
O8 Cu1 N3 N2 161.2(4) 1_444 .
O29 Cu1 N3 N2 9.2(4) . .
N4 Cu1 N3 N2 59(2) . .
O25 Cu1 N3 N2 -88.8(4) 2_556 .
O8 Cu1 N3 C1 -27.5(6) 1_444 .
O29 Cu1 N3 C1 -179.5(6) . .
N4 Cu1 N3 C1 -129.6(19) . .
O25 Cu1 N3 C1 82.5(6) 2_556 .
O8 Cu1 N4 N5 -174.8(4) 1_444 .
O29 Cu1 N4 N5 -22.8(4) . .
N3 Cu1 N4 N5 -73(2) . .
O25 Cu1 N4 N5 75.1(4) 2_556 .
O8 Cu1 N4 C4 -5.7(6) 1_444 .
O29 Cu1 N4 C4 146.2(6) . .
N3 Cu1 N4 C4 96(2) . .
O25 Cu1 N4 C4 -115.9(6) 2_556 .
C4 N4 N5 N6 -1.8(6) . .
Cu1 N4 N5 N6 169.6(3) . .
C4 N4 N5 Cu2 178.1(4) . .
Cu1 N4 N5 Cu2 -10.4(6) . .
O24 Cu2 N5 N4 -60.6(4) 2_556 .
N45 Cu2 N5 N4 127.9(4) 2_566 .
N9 Cu2 N5 N4 41.5(14) . .
O29 Cu2 N5 N4 33.8(4) . .
O24 Cu2 N5 N6 119.4(5) 2_556 .
N45 Cu2 N5 N6 -52.1(5) 2_566 .
N9 Cu2 N5 N6 -138.5(11) . .
O29 Cu2 N5 N6 -146.3(5) . .
N4 N5 N6 C3 1.7(6) . .
Cu2 N5 N6 C3 -178.3(4) . .
N4 N5 N6 Cu17 -170.7(3) . 2_566
Cu2 N5 N6 Cu17 9.3(7) . 2_566
N13 Cu5 N7 N8 115.9(4) . .
N11 Cu5 N7 N8 6(3) . .
N55 Cu5 N7 N8 -79.0(4) . .
O30 Cu5 N7 N8 6.4(4) . .
N13 Cu5 N7 C6 -75.4(6) . .
N11 Cu5 N7 C6 175(2) . .
N55 Cu5 N7 C6 89.8(6) . .
O30 Cu5 N7 C6 175.1(6) . .
C6 N7 N8 N9 -2.0(6) . .
Cu5 N7 N8 N9 169.4(3) . .
C6 N7 N8 Cu3 -170.7(4) . .
Cu5 N7 N8 Cu3 0.7(6) . .
O29 Cu3 N8 N7 174.2(4) . .
O30 Cu3 N8 N7 -8.5(5) . .
N2 Cu3 N8 N7 84.3(6) . .
O29 Cu3 N8 N9 7.1(4) . .
O30 Cu3 N8 N9 -175.7(4) . .
N2 Cu3 N8 N9 -82.9(5) . .
N7 N8 N9 C5 1.5(6) . .
Cu3 N8 N9 C5 170.2(4) . .
N7 N8 N9 Cu2 -175.0(3) . .
Cu3 N8 N9 Cu2 -6.3(6) . .
O24 Cu2 N9 C5 -78.4(6) 2_556 .
N45 Cu2 N9 C5 92.3(6) 2_566 .
N5 Cu2 N9 C5 179(51) . .
O29 Cu2 N9 C5 -173.6(6) . .
O24 Cu2 N9 N8 97.0(4) 2_556 .
N45 Cu2 N9 N8 -92.3(4) 2_566 .
N5 Cu2 N9 N8 -5.8(15) . .
O29 Cu2 N9 N8 1.8(4) . .
O30 Cu4 N10 C8 -155.4(6) . .
N58 Cu4 N10 C8 13.7(7) . .
N1 Cu4 N10 C8 -100(3) . .
N56 Cu4 N10 C8 115.3(6) . .
O30 Cu4 N10 N11 36.6(4) . .
N58 Cu4 N10 N11 -154.3(4) . .
N1 Cu4 N10 N11 92(3) . .
N56 Cu4 N10 N11 -52.7(4) . .
C8 N10 N11 N12 0.8(7) . .
Cu4 N10 N11 N12 171.9(4) . .
C8 N10 N11 Cu5 -177.7(4) . .
Cu4 N10 N11 Cu5 -6.6(6) . .
N7 Cu5 N11 N12 159(2) . .
N13 Cu5 N11 N12 49.0(5) . .
N55 Cu5 N11 N12 -116.6(5) . .
O30 Cu5 N11 N12 158.3(5) . .
N7 Cu5 N11 N10 -23(3) . .
N13 Cu5 N11 N10 -132.8(5) . .
N55 Cu5 N11 N10 61.7(5) . .
O30 Cu5 N11 N10 -23.4(4) . .
N10 N11 N12 C7 -0.8(7) . .
Cu5 N11 N12 C7 177.6(4) . .
N10 N11 N12 Cu11 166.9(4) . .
Cu5 N11 N12 Cu11 -14.7(7) . .
O31 Cu11 N12 C7 39.2(7) . .
N19 Cu11 N12 C7 -54.7(6) . .
N14 Cu11 N12 C7 134.6(6) . .
O37 Cu11 N12 C7 -143.8(6) . .
O31 Cu11 N12 N11 -125.6(4) . .
N19 Cu11 N12 N11 140.5(5) . .
N14 Cu11 N12 N11 -30.2(5) . .
O37 Cu11 N12 N11 51.4(5) . .
N7 Cu5 N13 C10 -34.7(6) . .
N11 Cu5 N13 C10 140.4(6) . .
N55 Cu5 N13 C10 -108.4(9) . .
O30 Cu5 N13 C10 57.2(6) . .
N7 Cu5 N13 N14 147.8(5) . .
N11 Cu5 N13 N14 -37.0(5) . .
N55 Cu5 N13 N14 74.1(10) . .
O30 Cu5 N13 N14 -120.2(5) . .
C10 N13 N14 N15 0.5(7) . .
Cu5 N13 N14 N15 178.5(4) . .
C10 N13 N14 Cu11 176.2(4) . .
Cu5 N13 N14 Cu11 -5.8(7) . .
O31 Cu11 N14 N13 -174.6(5) . .
N19 Cu11 N14 N13 -99.2(9) . .
N12 Cu11 N14 N13 42.5(5) . .
O37 Cu11 N14 N13 -41.2(5) . .
O31 Cu11 N14 N15 0.7(5) . .
N19 Cu11 N14 N15 76.0(10) . .
N12 Cu11 N14 N15 -142.3(5) . .
O37 Cu11 N14 N15 134.0(5) . .
N13 N14 N15 C9 -1.0(7) . .
Cu11 N14 N15 C9 -177.0(4) . .
N13 N14 N15 Cu12 -170.3(4) . .
Cu11 N14 N15 Cu12 13.6(6) . .
O4 Cu12 N15 C9 -22.4(6) 1_565 .
N16 Cu12 N15 C9 -109.7(11) . .
O31 Cu12 N15 C9 174.7(6) . .
O18 Cu12 N15 C9 83.3(6) 2_667 .
O4 Cu12 N15 N14 143.9(4) 1_565 .
N16 Cu12 N15 N14 56.6(12) . .
O31 Cu12 N15 N14 -19.1(4) . .
O18 Cu12 N15 N14 -110.5(4) 2_667 .
O4 Cu12 N16 N17 -152.7(4) 1_565 .
O31 Cu12 N16 N17 9.6(4) . .
N15 Cu12 N16 N17 -65.7(12) . .
O18 Cu12 N16 N17 101.6(4) 2_667 .
O4 Cu12 N16 C12 27.9(7) 1_565 .
O31 Cu12 N16 C12 -169.8(7) . .
N15 Cu12 N16 C12 114.9(11) . .
O18 Cu12 N16 C12 -77.8(7) 2_667 .
C12 N16 N17 N18 -0.1(7) . .
Cu12 N16 N17 N18 -179.7(4) . .
C12 N16 N17 Cu13 -173.7(4) . .
Cu12 N16 N17 Cu13 6.7(6) . .
O32 Cu13 N17 N18 -4.3(5) . .
O31 Cu13 N17 N18 168.1(5) . .
N20 Cu13 N17 N18 91.1(8) . .
O38 Cu13 N17 N18 -109.6(5) . .
O32 Cu13 N17 N16 168.5(5) . .
O31 Cu13 N17 N16 -19.1(5) . .
N20 Cu13 N17 N16 -96.1(8) . .
O38 Cu13 N17 N16 63.2(5) . .
N16 N17 N18 C11 1.2(7) . .
Cu13 N17 N18 C11 174.6(5) . .
N16 N17 N18 Cu15 175.0(4) . .
Cu13 N17 N18 Cu15 -11.5(6) . .
O32 Cu15 N18 N17 20.2(4) . .
N31 Cu15 N18 N17 -170.3(4) . .
N25 Cu15 N18 N17 95(5) . .
N29 Cu15 N18 N17 -66.8(4) . .
O32 Cu15 N18 C11 -168.9(8) . .
N31 Cu15 N18 C11 0.6(8) . .
N25 Cu15 N18 C11 -94(5) . .
N29 Cu15 N18 C11 104.1(8) . .
O31 Cu11 N19 N20 -39.8(4) . .
N14 Cu11 N19 N20 -115.3(8) . .
N12 Cu11 N19 N20 103.0(4) . .
O37 Cu11 N19 N20 -172.5(4) . .
O31 Cu11 N19 C13 127.4(7) . .
N14 Cu11 N19 C13 51.9(12) . .
N12 Cu11 N19 C13 -89.8(7) . .
O37 Cu11 N19 C13 -5.3(6) . .
C13 N19 N20 N21 0.1(7) . .
Cu11 N19 N20 N21 171.1(4) . .
C13 N19 N20 Cu13 -154.8(4) . .
Cu11 N19 N20 Cu13 16.2(5) . .
O32 Cu13 N20 N19 -171.8(4) . .
O31 Cu13 N20 N19 16.0(4) . .
N17 Cu13 N20 N19 93.3(8) . .
O38 Cu13 N20 N19 -65.3(5) . .
O32 Cu13 N20 N21 37.2(5) . .
O31 Cu13 N20 N21 -134.9(5) . .
N17 Cu13 N20 N21 -57.6(9) . .
O38 Cu13 N20 N21 143.7(4) . .
N19 N20 N21 C14 0.4(7) . .
Cu13 N20 N21 C14 153.4(4) . .
N19 N20 N21 Cu14 -179.4(4) . .
Cu13 N20 N21 Cu14 -26.4(6) . .
N22 Cu14 N21 C14 80.2(7) . .
N28 Cu14 N21 C14 -92.9(7) . .
N26 Cu14 N21 C14 170.0(13) . .
O32 Cu14 N21 C14 -177.1(6) . .
O26 Cu14 N21 C14 -1.5(7) . .
N22 Cu14 N21 N20 -100.0(4) . .
N28 Cu14 N21 N20 86.9(4) . .
N26 Cu14 N21 N20 -10.3(18) . .
O32 Cu14 N21 N20 2.6(4) . .
O26 Cu14 N21 N20 178.3(4) . .
N28 Cu14 N22 C16 133.9(16) . .
N26 Cu14 N22 C16 -129.8(6) . .
N21 Cu14 N22 C16 43.2(6) . .
O32 Cu14 N22 C16 -48.2(6) . .
O26 Cu14 N22 C16 142.0(6) . .
N28 Cu14 N22 N23 -59.3(19) . .
N26 Cu14 N22 N23 37.0(4) . .
N21 Cu14 N22 N23 -150.1(4) . .
O32 Cu14 N22 N23 118.6(4) . .
O26 Cu14 N22 N23 -51.2(4) . .
C16 N22 N23 N24 0.1(7) . .
Cu14 N22 N23 N24 -169.7(3) . .
C16 N22 N23 Cu9 -173.1(4) . 2_656
Cu14 N22 N23 Cu9 17.1(7) . 2_656
N22 N23 N24 C15 0.0(7) . .
Cu9 N23 N24 C15 173.8(4) 2_656 .
N22 N23 N24 Cu10 172.6(4) . 2_656
Cu9 N23 N24 Cu10 -13.6(6) 2_656 2_656
O32 Cu15 N25 C18 157.5(6) . .
N31 Cu15 N25 C18 -11.8(6) . .
N18 Cu15 N25 C18 83(5) . .
N29 Cu15 N25 C18 -115.3(6) . .
O32 Cu15 N25 N26 -34.6(4) . .
N31 Cu15 N25 N26 156.0(4) . .
N18 Cu15 N25 N26 -109(5) . .
N29 Cu15 N25 N26 52.5(4) . .
C18 N25 N26 N27 -0.9(6) . .
Cu15 N25 N26 N27 -171.6(3) . .
C18 N25 N26 Cu14 176.7(4) . .
Cu15 N25 N26 Cu14 6.0(6) . .
N22 Cu14 N26 N25 124.7(5) . .
N28 Cu14 N26 N25 -62.2(5) . .
N21 Cu14 N26 N25 34.9(18) . .
O32 Cu14 N26 N25 21.8(4) . .
O26 Cu14 N26 N25 -153.6(4) . .
N22 Cu14 N26 N27 -58.2(5) . .
N28 Cu14 N26 N27 115.0(5) . .
N21 Cu14 N26 N27 -147.9(14) . .
O32 Cu14 N26 N27 -161.0(5) . .
O26 Cu14 N26 N27 23.6(5) . .
N25 N26 N27 C17 0.1(6) . .
Cu14 N26 N27 C17 -177.4(4) . .
N25 N26 N27 Cu9 -165.0(3) . 2_656
Cu14 N26 N27 Cu9 17.5(6) . 2_656
N22 Cu14 N28 C20 -31(2) . .
N26 Cu14 N28 C20 -127.3(7) . .
N21 Cu14 N28 C20 59.7(7) . .
O32 Cu14 N28 C20 151.0(7) . .
O26 Cu14 N28 C20 -39.1(7) . .
N22 Cu14 N28 N29 134.0(16) . .
N26 Cu14 N28 N29 37.8(4) . .
N21 Cu14 N28 N29 -135.2(4) . .
O32 Cu14 N28 N29 -43.9(4) . .
O26 Cu14 N28 N29 126.0(4) . .
C20 N28 N29 N30 1.5(7) . .
Cu14 N28 N29 N30 -167.1(4) . .
C20 N28 N29 Cu15 -169.3(4) . .
Cu14 N28 N29 Cu15 22.2(5) . .
O32 Cu15 N29 N30 -150.3(6) . .
N31 Cu15 N29 N30 29.1(6) . .
N25 Cu15 N29 N30 120.2(6) . .
N18 Cu15 N29 N30 -60.6(6) . .
O32 Cu15 N29 N28 17.5(4) . .
N31 Cu15 N29 N28 -163.2(4) . .
N25 Cu15 N29 N28 -72.1(4) . .
N18 Cu15 N29 N28 107.1(4) . .
N28 N29 N30 C19 -1.6(7) . .
Cu15 N29 N30 C19 166.8(5) . .
N28 N29 N30 Cu16 159.5(4) . .
Cu15 N29 N30 Cu16 -32.2(7) . .
O35 Cu16 N30 N29 -158.9(8) . .
N43 Cu16 N30 N29 110.0(4) . .
N34 Cu16 N30 N29 -76.8(4) . .
N32 Cu16 N30 N29 24.1(4) . .
O35 Cu16 N30 C19 -3.4(13) . .
N43 Cu16 N30 C19 -94.6(6) . .
N34 Cu16 N30 C19 78.7(6) . .
N32 Cu16 N30 C19 179.5(6) . .
O32 Cu15 N31 N32 152.9(8) . .
N25 Cu15 N31 N32 -108.1(4) . .
N18 Cu15 N31 N32 74.4(4) . .
N29 Cu15 N31 N32 -23.5(4) . .
O32 Cu15 N31 C22 0.7(14) . .
N25 Cu15 N31 C22 99.7(6) . .
N18 Cu15 N31 C22 -77.8(6) . .
N29 Cu15 N31 C22 -175.7(5) . .
C22 N31 N32 N33 1.2(7) . .
Cu15 N31 N32 N33 -157.2(4) . .
C22 N31 N32 Cu16 -167.8(5) . .
Cu15 N31 N32 Cu16 33.8(7) . .
O35 Cu16 N32 N33 -19.2(4) . .
N43 Cu16 N32 N33 69.0(4) . .
N30 Cu16 N32 N33 160.2(4) . .
N34 Cu16 N32 N33 -108.1(4) . .
O35 Cu16 N32 N31 149.1(5) . .
N43 Cu16 N32 N31 -122.7(6) . .
N30 Cu16 N32 N31 -31.5(6) . .
N34 Cu16 N32 N31 60.2(6) . .
N31 N32 N33 C21 -2.1(7) . .
Cu16 N32 N33 C21 169.0(4) . .
N31 N32 N33 Cu17 171.6(4) . .
Cu16 N32 N33 Cu17 -17.3(5) . .
N6 Cu17 N33 N32 -134.2(19) 2_566 .
N37 Cu17 N33 N32 130.5(4) . .
N44 Cu17 N33 N32 -41.3(4) . .
O35 Cu17 N33 N32 39.3(4) . .
O14 Cu17 N33 N32 -127.0(4) . .
N6 Cu17 N33 C21 38(2) 2_566 .
N37 Cu17 N33 C21 -57.5(6) . .
N44 Cu17 N33 C21 130.7(6) . .
O35 Cu17 N33 C21 -148.7(6) . .
O14 Cu17 N33 C21 45.0(6) . .
O35 Cu16 N34 N35 -12.8(4) . .
N43 Cu16 N34 N35 -80.2(18) . .
N30 Cu16 N34 N35 178.3(4) . .
N32 Cu16 N34 N35 74.3(4) . .
O35 Cu16 N34 C24 172.5(7) . .
N43 Cu16 N34 C24 105.2(17) . .
N30 Cu16 N34 C24 3.7(7) . .
N32 Cu16 N34 C24 -100.3(7) . .
C24 N34 N35 N36 0.0(7) . .
Cu16 N34 N35 N36 -176.2(4) . .
C24 N34 N35 Cu18 -176.7(4) . .
Cu16 N34 N35 Cu18 7.1(6) . .
O36 Cu18 N35 N36 2.0(5) . .
O35 Cu18 N35 N36 -173.1(5) . .
N38 Cu18 N35 N36 92.9(5) . .
O39 Cu18 N35 N36 -86.9(5) . .
O36 Cu18 N35 N34 178.2(5) . .
O35 Cu18 N35 N34 3.2(5) . .
N38 Cu18 N35 N34 -90.9(6) . .
O39 Cu18 N35 N34 89.3(5) . .
N34 N35 N36 C23 0.5(7) . .
Cu18 N35 N36 C23 177.1(4) . .
N34 N35 N36 Cu19 173.1(4) . .
Cu18 N35 N36 Cu19 -10.3(7) . .
N40 Cu19 N36 N35 20(3) . .
O15 Cu19 N36 N35 165.9(4) . .
O36 Cu19 N36 N35 11.6(4) . .
O1 Cu19 N36 N35 -89.0(4) 2_656 .
N40 Cu19 N36 C23 -170(2) . .
O15 Cu19 N36 C23 -24.1(7) . .
O36 Cu19 N36 C23 -178.4(7) . .
O1 Cu19 N36 C23 81.0(7) 2_656 .
N6 Cu17 N37 N38 106.5(4) 2_566 .
N33 Cu17 N37 N38 -79.5(4) . .
N44 Cu17 N37 N38 2.7(16) . .
O35 Cu17 N37 N38 6.1(4) . .
O14 Cu17 N37 N38 -171.2(4) . .
N6 Cu17 N37 C26 -91.6(6) 2_566 .
N33 Cu17 N37 C26 82.3(6) . .
N44 Cu17 N37 C26 164.6(12) . .
O35 Cu17 N37 C26 167.9(6) . .
O14 Cu17 N37 C26 -9.4(6) . .
C26 N37 N38 N39 0.1(6) . .
Cu17 N37 N38 N39 166.3(3) . .
C26 N37 N38 Cu18 -170.5(4) . .
Cu17 N37 N38 Cu18 -4.2(6) . .
O36 Cu18 N38 N39 11.3(4) . .
O35 Cu18 N38 N39 -170.2(4) . .
N35 Cu18 N38 N39 -77.9(5) . .
O39 Cu18 N38 N39 101.9(4) . .
O36 Cu18 N38 N37 -179.4(4) . .
O35 Cu18 N38 N37 -1.0(4) . .
N35 Cu18 N38 N37 91.4(5) . .
O39 Cu18 N38 N37 -88.8(4) . .
N37 N38 N39 C25 0.2(6) . .
Cu18 N38 N39 C25 171.0(4) . .
N37 N38 N39 Cu20 -178.7(3) . .
Cu18 N38 N39 Cu20 -7.9(6) . .
O2 Cu20 N39 N38 97.5(4) 2_656 .
N41 Cu20 N39 N38 -33.0(17) . .
N51 Cu20 N39 N38 -89.2(4) 1_666 .
O36 Cu20 N39 N38 0.5(4) . .
O2 Cu20 N39 C25 -81.1(6) 2_656 .
N41 Cu20 N39 C25 148.5(14) . .
N51 Cu20 N39 C25 92.3(6) 1_666 .
O36 Cu20 N39 C25 -178.1(5) . .
N36 Cu19 N40 C28 135(2) . .
O15 Cu19 N40 C28 -10.8(6) . .
O36 Cu19 N40 C28 143.5(6) . .
O1 Cu19 N40 C28 -115.8(6) 2_656 .
N36 Cu19 N40 N41 -33(3) . .
O15 Cu19 N40 N41 -178.9(4) . .
O36 Cu19 N40 N41 -24.6(4) . .
O1 Cu19 N40 N41 76.1(4) 2_656 .
C28 N40 N41 N42 -1.4(6) . .
Cu19 N40 N41 N42 169.4(3) . .
C28 N40 N41 Cu20 -179.9(4) . .
Cu19 N40 N41 Cu20 -9.0(5) . .
O2 Cu20 N41 N42 119.8(5) 2_656 .
N39 Cu20 N41 N42 -110.4(15) . .
N51 Cu20 N41 N42 -54.1(5) 1_666 .
O36 Cu20 N41 N42 -144.0(5) . .
O2 Cu20 N41 N40 -62.1(4) 2_656 .
N39 Cu20 N41 N40 67.7(16) . .
N51 Cu20 N41 N40 124.0(4) 1_666 .
O36 Cu20 N41 N40 34.1(4) . .
N40 N41 N42 C27 1.4(6) . .
Cu20 N41 N42 C27 179.6(4) . .
N40 N41 N42 Cu7 -155.5(4) . 1_666
Cu20 N41 N42 Cu7 22.8(7) . 1_666
O35 Cu16 N43 C30 -153.6(6) . .
N30 Cu16 N43 C30 15.1(6) . .
N34 Cu16 N43 C30 -86.1(19) . .
N32 Cu16 N43 C30 119.0(6) . .
O35 Cu16 N43 N44 34.3(4) . .
N30 Cu16 N43 N44 -157.0(4) . .
N34 Cu16 N43 N44 101.8(17) . .
N32 Cu16 N43 N44 -53.2(4) . .
C30 N43 N44 N45 0.7(7) . .
Cu16 N43 N44 N45 174.7(4) . .
C30 N43 N44 Cu17 -177.8(4) . .
Cu16 N43 N44 Cu17 -3.8(6) . .
N6 Cu17 N44 N45 56.4(5) 2_566 .
N37 Cu17 N44 N45 160.5(12) . .
N33 Cu17 N44 N45 -117.5(5) . .
O35 Cu17 N44 N45 157.1(5) . .
O14 Cu17 N44 N45 -25.4(5) . .
N6 Cu17 N44 N43 -125.4(4) 2_566 .
N37 Cu17 N44 N43 -21.3(16) . .
N33 Cu17 N44 N43 60.7(4) . .
O35 Cu17 N44 N43 -24.7(4) . .
O14 Cu17 N44 N43 152.8(4) . .
N43 N44 N45 C29 0.6(6) . .
Cu17 N44 N45 C29 179.0(4) . .
N43 N44 N45 Cu2 166.8(3) . 2_566
Cu17 N44 N45 Cu2 -14.8(6) . 2_566
O22 Cu10 N46 N47 -167.2(5) . .
N24 Cu10 N46 N47 -3(3) 2_656 .
O34 Cu10 N46 N47 -11.5(5) . .
O11 Cu10 N46 N47 90.0(5) 2_666 .
O22 Cu10 N46 C32 28.7(7) . .
N24 Cu10 N46 C32 -168(3) 2_656 .
O34 Cu10 N46 C32 -175.6(7) . .
O11 Cu10 N46 C32 -74.1(7) 2_666 .
C32 N46 N47 N48 -0.6(8) . .
Cu10 N46 N47 N48 -168.5(4) . .
C32 N46 N47 Cu8 174.5(5) . .
Cu10 N46 N47 Cu8 6.6(7) . .
O34 Cu8 N47 N46 3.0(5) . .
O33 Cu8 N47 N46 -179.9(5) . .
N53 Cu8 N47 N46 -89.7(6) . .
O6 Cu8 N47 N46 92.1(5) . .
O34 Cu8 N47 N48 177.5(5) . .
O33 Cu8 N47 N48 -5.4(5) . .
N53 Cu8 N47 N48 84.8(6) . .
O6 Cu8 N47 N48 -93.5(5) . .
N46 N47 N48 C31 0.0(8) . .
Cu8 N47 N48 C31 -175.2(5) . .
N46 N47 N48 Cu6 175.1(4) . .
Cu8 N47 N48 Cu6 0.0(7) . .
O33 Cu6 N48 C31 178.7(7) . .
N57 Cu6 N48 C31 -11.2(8) . .
N49 Cu6 N48 C31 -141(4) . .
N59 Cu6 N48 C31 89.1(8) . .
O33 Cu6 N48 N47 5.4(5) . .
N57 Cu6 N48 N47 175.4(5) . .
N49 Cu6 N48 N47 45(4) . .
N59 Cu6 N48 N47 -84.3(5) . .
O33 Cu6 N49 N50 -34.0(4) . .
N57 Cu6 N49 N50 156.0(4) . .
N48 Cu6 N49 N50 -74(4) . .
N59 Cu6 N49 N50 56.0(4) . .
O33 Cu6 N49 C34 156.8(6) . .
N57 Cu6 N49 C34 -13.2(6) . .
N48 Cu6 N49 C34 117(4) . .
N59 Cu6 N49 C34 -113.2(6) . .
C34 N49 N50 N51 -0.5(7) . .
Cu6 N49 N50 N51 -172.4(4) . .
C34 N49 N50 Cu7 175.9(4) . .
Cu6 N49 N50 Cu7 4.1(6) . .
N52 Cu7 N50 N51 -151.2(13) . .
N42 Cu7 N50 N51 -53.4(5) 1_444 .
N60 Cu7 N50 N51 109.1(5) . .
O33 Cu7 N50 N51 -159.9(5) . .
N52 Cu7 N50 N49 33.1(17) . .
N42 Cu7 N50 N49 130.8(4) 1_444 .
N60 Cu7 N50 N49 -66.7(4) . .
O33 Cu7 N50 N49 24.4(4) . .
N49 N50 N51 C33 0.4(7) . .
Cu7 N50 N51 C33 -175.7(4) . .
N49 N50 N51 Cu20 -162.4(4) . 1_444
Cu7 N50 N51 Cu20 21.5(7) . 1_444
N42 Cu7 N52 N53 -110.9(4) 1_444 .
N50 Cu7 N52 N53 -13.3(18) . .
N60 Cu7 N52 N53 86.2(4) . .
O33 Cu7 N52 N53 -4.7(4) . .
N42 Cu7 N52 C36 78.4(6) 1_444 .
N50 Cu7 N52 C36 176.0(13) . .
N60 Cu7 N52 C36 -84.5(6) . .
O33 Cu7 N52 C36 -175.3(6) . .
C36 N52 N53 N54 0.8(6) . .
Cu7 N52 N53 N54 -172.1(3) . .
C36 N52 N53 Cu8 174.0(4) . .
Cu7 N52 N53 Cu8 1.1(6) . .
O34 Cu8 N53 N54 -3.7(4) . .
O33 Cu8 N53 N54 176.0(4) . .
N47 Cu8 N53 N54 86.3(5) . .
O6 Cu8 N53 N54 -95.2(4) . .
O34 Cu8 N53 N52 -175.9(4) . .
O33 Cu8 N53 N52 3.8(5) . .
N47 Cu8 N53 N52 -85.9(5) . .
O6 Cu8 N53 N52 92.6(4) . .
N52 N53 N54 C35 -1.1(6) . .
Cu8 N53 N54 C35 -174.4(4) . .
N52 N53 N54 Cu9 172.7(3) . .
Cu8 N53 N54 Cu9 -0.5(6) . .
O10 Cu9 N54 C35 80.6(5) 2_666 .
N27 Cu9 N54 C35 -91.1(5) 2_656 .
N23 Cu9 N54 C35 -172.7(17) 2_656 .
O34 Cu9 N54 C35 176.0(5) . .
O10 Cu9 N54 N53 -91.6(4) 2_666 .
N27 Cu9 N54 N53 96.7(4) 2_656 .
N23 Cu9 N54 N53 15(2) 2_656 .
O34 Cu9 N54 N53 3.8(4) . .
N7 Cu5 N55 N56 140.3(4) . .
N13 Cu5 N55 N56 -145.8(7) . .
N11 Cu5 N55 N56 -34.6(5) . .
O30 Cu5 N55 N56 47.7(4) . .
N7 Cu5 N55 C38 -52.6(7) . .
N13 Cu5 N55 C38 21.3(12) . .
N11 Cu5 N55 C38 132.5(7) . .
O30 Cu5 N55 C38 -145.2(7) . .
C38 N55 N56 N57 -0.5(7) . .
Cu5 N55 N56 N57 169.5(4) . .
C38 N55 N56 Cu4 163.6(5) . .
Cu5 N55 N56 Cu4 -26.4(5) . .
N10 Cu4 N56 N55 75.5(4) . .
O30 Cu4 N56 N55 -13.3(4) . .
N58 Cu4 N56 N55 166.8(4) . .
N1 Cu4 N56 N55 -102.4(4) . .
N10 Cu4 N56 N57 -125.8(6) . .
O30 Cu4 N56 N57 145.4(6) . .
N58 Cu4 N56 N57 -34.4(6) . .
N1 Cu4 N56 N57 56.4(6) . .
N55 N56 N57 C37 1.0(7) . .
Cu4 N56 N57 C37 -158.4(5) . .
N55 N56 N57 Cu6 -157.4(4) . .
Cu4 N56 N57 Cu6 43.2(7) . .
O33 Cu6 N57 N56 154.5(9) . .
N49 Cu6 N57 N56 -109.4(4) . .
N48 Cu6 N57 N56 72.8(4) . .
N59 Cu6 N57 N56 -27.1(5) . .
O33 Cu6 N57 C37 2.5(16) . .
N49 Cu6 N57 C37 98.5(6) . .
N48 Cu6 N57 C37 -79.2(6) . .
N59 Cu6 N57 C37 -179.1(6) . .
N10 Cu4 N58 N59 100.5(5) . .
O30 Cu4 N58 N59 -164.3(8) . .
N1 Cu4 N58 N59 -83.0(5) . .
N56 Cu4 N58 N59 15.0(5) . .
N10 Cu4 N58 C40 -101.5(7) . .
O30 Cu4 N58 C40 -6.3(15) . .
N1 Cu4 N58 C40 75.0(6) . .
N56 Cu4 N58 C40 173.0(6) . .
C40 N58 N59 N60 -1.1(7) . .
Cu4 N58 N59 N60 161.7(4) . .
C40 N58 N59 Cu6 179.6(5) . .
Cu4 N58 N59 Cu6 -17.6(8) . .
O33 Cu6 N59 N58 -160.5(6) . .
N57 Cu6 N59 N58 19.8(6) . .
N49 Cu6 N59 N58 111.1(6) . .
N48 Cu6 N59 N58 -71.2(6) . .
O33 Cu6 N59 N60 20.3(4) . .
N57 Cu6 N59 N60 -159.4(4) . .
N49 Cu6 N59 N60 -68.1(4) . .
N48 Cu6 N59 N60 109.6(4) . .
N58 N59 N60 C39 0.1(7) . .
Cu6 N59 N60 C39 179.5(5) . .
N58 N59 N60 Cu7 -166.9(4) . .
Cu6 N59 N60 Cu7 12.6(6) . .
N52 Cu7 N60 N59 -124.0(5) . .
N42 Cu7 N60 N59 133.2(6) 1_444 .
N50 Cu7 N60 N59 48.7(5) . .
O33 Cu7 N60 N59 -35.3(5) . .
N52 Cu7 N60 C39 72.5(7) . .
N42 Cu7 N60 C39 -30.3(11) 1_444 .
N50 Cu7 N60 C39 -114.8(7) . .
O33 Cu7 N60 C39 161.2(7) . .
N2 N3 C1 C2 -0.1(7) . .
Cu1 N3 C1 C2 -172.1(5) . .
N2 N1 C2 C1 -0.5(7) . .
Cu4 N1 C2 C1 169.1(5) . .
N3 C1 C2 N1 0.4(8) . .
N5 N6 C3 C4 -0.8(7) . .
Cu17 N6 C3 C4 170.3(4) 2_566 .
N5 N4 C4 C3 1.2(7) . .
Cu1 N4 C4 C3 -168.8(4) . .
N6 C3 C4 N4 -0.2(7) . .
N8 N9 C5 C6 -0.4(7) . .
Cu2 N9 C5 C6 175.4(4) . .
N8 N7 C6 C5 1.7(7) . .
Cu5 N7 C6 C5 -167.9(5) . .
N9 C5 C6 N7 -0.8(8) . .
N11 N12 C7 C8 0.6(7) . .
Cu11 N12 C7 C8 -166.0(4) . .
N11 N10 C8 C7 -0.4(7) . .
Cu4 N10 C8 C7 -169.3(5) . .
N12 C7 C8 N10 -0.1(8) . .
N14 N15 C9 C10 1.1(7) . .
Cu12 N15 C9 C10 168.5(4) . .
N14 N13 C10 C9 0.2(7) . .
Cu5 N13 C10 C9 -177.6(4) . .
N15 C9 C10 N13 -0.8(7) . .
N17 N18 C11 C12 -1.7(8) . .
Cu15 N18 C11 C12 -173.1(6) . .
N17 N16 C12 C11 -1.0(8) . .
Cu12 N16 C12 C11 178.5(5) . .
N18 C11 C12 N16 1.7(9) . .
N20 N19 C13 C14 -0.4(7) . .
Cu11 N19 C13 C14 -168.2(5) . .
N20 N21 C14 C13 -0.7(7) . .
Cu14 N21 C14 C13 179.1(5) . .
N19 C13 C14 N21 0.7(8) . .
N23 N24 C15 C16 -0.1(8) . .
Cu10 N24 C15 C16 -170.9(5) 2_656 .
N23 N22 C16 C15 -0.1(8) . .
Cu14 N22 C16 C15 167.7(5) . .
N24 C15 C16 N22 0.1(8) . .
N26 N27 C17 C18 0.7(7) . .
Cu9 N27 C17 C18 164.0(4) 2_656 .
N26 N25 C18 C17 1.3(7) . .
Cu15 N25 C18 C17 170.0(4) . .
N27 C17 C18 N25 -1.2(7) . .
N29 N30 C19 C20 1.0(8) . .
Cu16 N30 C19 C20 -155.7(5) . .
N29 N28 C20 C19 -0.8(8) . .
Cu14 N28 C20 C19 165.5(5) . .
N30 C19 C20 N28 -0.1(8) . .
N32 N33 C21 C22 2.1(8) . .
Cu17 N33 C21 C22 -170.5(5) . .
N32 N31 C22 C21 0.1(7) . .
Cu15 N31 C22 C21 154.1(5) . .
N33 C21 C22 N31 -1.3(8) . .
N35 N36 C23 C24 -0.7(8) . .
Cu19 N36 C23 C24 -171.6(5) . .
N36 C23 C24 N34 0.7(9) . .
N35 N34 C24 C23 -0.4(8) . .
Cu16 N34 C24 C23 174.6(5) . .
N38 N39 C25 C26 -0.4(7) . .
Cu20 N39 C25 C26 178.3(5) . .
N38 N37 C26 C25 -0.3(7) . .
Cu17 N37 C26 C25 -163.6(5) . .
N39 C25 C26 N37 0.4(7) . .
N41 N42 C27 C28 -0.8(7) . .
Cu7 N42 C27 C28 156.0(4) 1_666 .
N41 N40 C28 C27 0.9(7) . .
Cu19 N40 C28 C27 -168.3(4) . .
N42 C27 C28 N40 -0.1(7) . .
N44 N45 C29 C30 -1.6(7) . .
Cu2 N45 C29 C30 -166.3(4) 2_566 .
N44 N43 C30 C29 -1.7(7) . .
Cu16 N43 C30 C29 -174.4(5) . .
N45 C29 C30 N43 2.0(8) . .
N47 N48 C31 C32 0.7(9) . .
Cu6 N48 C31 C32 -173.2(5) . .
N47 N46 C32 C31 1.0(9) . .
Cu10 N46 C32 C31 166.6(5) . .
N48 C31 C32 N46 -1.1(10) . .
N50 N51 C33 C34 -0.2(7) . .
Cu20 N51 C33 C34 162.1(4) 1_444 .
N50 N49 C34 C33 0.4(7) . .
Cu6 N49 C34 C33 170.5(4) . .
N51 C33 C34 N49 -0.2(7) . .
N53 N54 C35 C36 1.0(7) . .
Cu9 N54 C35 C36 -171.8(4) . .
N53 N52 C36 C35 -0.2(7) . .
Cu7 N52 C36 C35 171.4(4) . .
N54 C35 C36 N52 -0.5(7) . .
N56 N57 C37 C38 -1.1(8) . .
Cu6 N57 C37 C38 152.9(5) . .
N56 N55 C38 C37 -0.2(8) . .
Cu5 N55 C38 C37 -168.3(5) . .
N57 C37 C38 N55 0.9(9) . .
N59 N60 C39 C40 0.9(8) . .
Cu7 N60 C39 C40 165.6(5) . .
N59 N58 C40 C39 1.7(8) . .
Cu4 N58 C40 C39 -158.0(5) . .
N60 C39 C40 N58 -1.7(9) . .
C46 C41 C42 C43 -1.1(9) . .
C47 C41 C42 C43 173.3(6) . .
C41 C42 C43 C44 2.8(10) . .
C41 C42 C43 C48 -177.8(6) . .
C42 C43 C44 C45 -2.5(10) . .
C48 C43 C44 C45 178.1(6) . .
C43 C44 C45 C46 0.4(10) . .
C43 C44 C45 S1 -177.9(5) . .
O5 S1 C45 C46 -154.4(6) . .
O7 S1 C45 C46 87.8(6) . .
O6 S1 C45 C46 -32.8(6) . .
O5 S1 C45 C44 23.9(6) . .
O7 S1 C45 C44 -93.9(6) . .
O6 S1 C45 C44 145.5(5) . .
C44 C45 C46 C41 1.3(10) . .
S1 C45 C46 C41 179.6(5) . .
C42 C41 C46 C45 -0.9(9) . .
C47 C41 C46 C45 -175.6(6) . .
Cu19 O1 C47 O2 -17.9(11) 2_656 .
Cu19 O1 C47 C41 159.8(4) 2_656 .
Cu20 O2 C47 O1 7.0(11) 2_656 .
Cu20 O2 C47 C41 -170.7(4) 2_656 .
C42 C41 C47 O1 -149.8(6) . .
C46 C41 C47 O1 24.7(9) . .
C42 C41 C47 O2 28.1(9) . .
C46 C41 C47 O2 -157.3(6) . .
Cu12 O4 C48 O3 -13.0(7) 1_545 .
Cu12 O4 C48 C43 167.9(4) 1_545 .
C42 C43 C48 O3 17.3(9) . .
C44 C43 C48 O3 -163.3(6) . .
C42 C43 C48 O4 -163.6(6) . .
C44 C43 C48 O4 15.8(9) . .
C54 C49 C50 C51 -2.4(9) . .
C55 C49 C50 C51 178.3(6) . .
C49 C50 C51 C52 0.5(10) . .
C49 C50 C51 C56 -178.2(6) . .
C50 C51 C52 C53 2.0(9) . .
C56 C51 C52 C53 -179.4(6) . .
C51 C52 C53 C54 -2.5(9) . .
C51 C52 C53 S2 -178.3(5) . .
O12 S2 C53 C54 147.2(5) . .
O14 S2 C53 C54 26.7(6) . .
O13 S2 C53 C54 -91.4(5) . .
O12 S2 C53 C52 -37.0(6) . .
O14 S2 C53 C52 -157.5(5) . .
O13 S2 C53 C52 84.4(5) . .
C52 C53 C54 C49 0.6(9) . .
S2 C53 C54 C49 176.3(5) . .
C50 C49 C54 C53 1.9(9) . .
C55 C49 C54 C53 -178.9(6) . .
Cu1 O8 C55 O9 5.4(8) 1_666 .
Cu1 O8 C55 C49 -174.2(4) 1_666 .
C50 C49 C55 O9 -6.7(9) . .
C54 C49 C55 O9 174.0(6) . .
C50 C49 C55 O8 172.9(6) . .
C54 C49 C55 O8 -6.3(9) . .
Cu10 O11 C56 O10 17.0(10) 2_666 .
Cu10 O11 C56 C51 -161.3(4) 2_666 .
Cu9 O10 C56 O11 -13.9(12) 2_666 .
Cu9 O10 C56 C51 164.4(5) 2_666 .
C50 C51 C56 O11 147.0(6) . .
C52 C51 C56 O11 -31.7(9) . .
C50 C51 C56 O10 -31.5(9) . .
C52 C51 C56 O10 149.9(6) . .
C62 C57 C58 C59 0.3(10) . .
C63 C57 C58 C59 -176.1(6) . .
C57 C58 C59 C60 0.0(10) . .
C57 C58 C59 C64 178.7(6) . .
C58 C59 C60 C61 0.0(10) . .
C64 C59 C60 C61 -178.6(6) . .
C59 C60 C61 C62 -0.3(10) . .
C59 C60 C61 S3 175.9(5) . .
O21 S3 C61 C62 -154.9(6) . .
O20 S3 C61 C62 80.5(6) . .
O19 S3 C61 C62 -35.2(6) . .
O21 S3 C61 C60 28.9(7) . .
O20 S3 C61 C60 -95.8(6) . .
O19 S3 C61 C60 148.6(5) . .
C60 C61 C62 C57 0.6(10) . .
S3 C61 C62 C57 -175.6(5) . .
C58 C57 C62 C61 -0.6(10) . .
C63 C57 C62 C61 175.6(6) . .
Cu12 O18 C63 O17 9.9(9) 2_667 .
Cu12 O18 C63 C57 -167.3(5) 2_667 .
C58 C57 C63 O18 168.8(6) . .
C62 C57 C63 O18 -7.5(10) . .
C58 C57 C63 O17 -8.7(9) . .
C62 C57 C63 O17 175.0(7) . .
Cu19 O15 C64 O16 12.1(8) . .
Cu19 O15 C64 C59 -165.8(5) . .
C60 C59 C64 O16 169.3(7) . .
C58 C59 C64 O16 -9.3(9) . .
C60 C59 C64 O15 -12.7(10) . .
C58 C59 C64 O15 168.7(6) . .
C70 C65 C66 C67 0.5(9) . .
C72 C65 C66 C67 179.4(6) . .
C65 C66 C67 C68 3.1(9) . .
C65 C66 C67 C71 -175.5(6) . .
C66 C67 C68 C69 -2.8(9) . .
C71 C67 C68 C69 175.8(6) . .
C67 C68 C69 C70 -1.0(9) . .
C67 C68 C69 S4 -172.3(5) . .
O28 S4 C69 C70 29.8(6) . .
O27 S4 C69 C70 -89.0(5) . .
O26 S4 C69 C70 151.7(5) . .
O28 S4 C69 C68 -158.5(5) . .
O27 S4 C69 C68 82.7(5) . .
O26 S4 C69 C68 -36.6(6) . .
C68 C69 C70 C65 4.6(9) . .
S4 C69 C70 C65 176.0(5) . .
C66 C65 C70 C69 -4.3(9) . .
C72 C65 C70 C69 176.9(6) . .
Cu10 O22 C71 O23 -12.6(7) . .
Cu10 O22 C71 C67 166.3(4) . .
C66 C67 C71 O23 10.1(9) . .
C68 C67 C71 O23 -168.5(6) . .
C66 C67 C71 O22 -168.9(5) . .
C68 C67 C71 O22 12.6(9) . .
Cu2 O24 C72 O25 14.9(11) 2_556 .
Cu2 O24 C72 C65 -162.1(4) 2_556 .
Cu1 O25 C72 O24 -11.3(10) 2_556 .
Cu1 O25 C72 C65 165.6(4) 2_556 .
C70 C65 C72 O24 -151.1(6) . .
C66 C65 C72 O24 30.0(8) . .
C70 C65 C72 O25 31.5(9) . .
C66 C65 C72 O25 -147.3(6) . .
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
1 -0.127 0.182 0.130 98.1 1.9
2 -0.210 0.286 0.576 307.4 7.9
3 0.014 0.369 0.546 10.6 -0.3
4 -0.016 0.632 0.450 11.3 -0.2
5 0.209 0.715 0.424 306.3 7.7
6 0.127 0.818 0.870 97.4 2.2
7 0.097 0.280 0.348 73.4 2.6
8 0.500 0.500 1.000 510.7 7.7
9 0.296 0.396 0.918 6.3 -0.1
10 0.463 0.844 0.834 7.1 0.3
11 0.537 0.156 0.166 6.9 0.3
12 0.704 0.604 0.082 6.6 -0.5
13 0.903 0.720 0.652 73.7 2.7
