#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129780.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_7129780
loop_
_publ_author_name
'San Esteban, Anna Carissa M.'
'Kuwamura, Naoto'
'Yoshinari, Nobuto'
'Konno, Takumi'
_publ_section_title
;
 Serendipitous formation of oxygen-bridged CuII6M (M = MnII, CoII) double
 cubanes showing electrocatalytic water oxidation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07199H
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C30 H60 Br2 Co Cu6 N6 O18 S6, 6(H2 O) [+ 14.5(H2O)]'
_chemical_formula_sum            'C30 H101 Br2 Co Cu6 N6 O38.5 S6'
_chemical_formula_weight         1954.51
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-02-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.0980(7)
_cell_length_b                   15.0980(7)
_cell_length_c                   55.4613(14)
_cell_measurement_reflns_used    133072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.685
_cell_measurement_theta_min      0.645
_cell_volume                     10948.6(8)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'RIGAKU1/4chi goniometer with PILATUS3 X CdTe 1M'
_diffrn_measurement_method       /w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4148
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_number            176713
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.411
_diffrn_reflns_theta_max         15.625
_diffrn_reflns_theta_min         0.643
_diffrn_source                   'SPring-8 BL02B1 bending magnet'
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       block
_exptl_crystal_F_000             5988
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Flack x determined using 11606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         33452
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                28513
_reflns_number_total             33452
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc07199h2.cif
_cod_data_source_block           Co
_cod_depositor_comments
;

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H202 Br4 Co2 Cu12 N12 O77 S12'
_cod_original_formula_weight         3909.02
_cod_original_formula_moiety
'2(C30 H60 Br2 Co Cu6 N6 O18 S6), 12(H2 O) [+ 29(H2O)]'
_cod_original_formula_units_Z            3
_cod_original_cell_volume        10948.6(11)
_cod_database_code               7129780
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.928
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.00055(7) 0.34993(7) 0.58394(2) 0.01500(18) Uani 1 1 d . . . . .
Co2 Co 0.64564(7) 0.66444(7) 0.41643(2) 0.01557(18) Uani 1 1 d . . . . .
Cu1 Cu -0.08104(6) 0.41970(6) 0.54238(2) 0.01628(17) Uani 1 1 d . . . . .
Cu2 Cu -0.05911(7) 0.20842(6) 0.53965(2) 0.01764(17) Uani 1 1 d . . . . .
Cu3 Cu 0.14901(6) 0.43922(6) 0.54217(2) 0.01714(17) Uani 1 1 d . . . . .
Cu4 Cu -0.07901(6) 0.41551(6) 0.62801(2) 0.01434(16) Uani 1 1 d . . . . .
Cu5 Cu -0.08200(6) 0.19771(6) 0.62534(2) 0.01458(16) Uani 1 1 d . . . . .
Cu6 Cu 0.13868(6) 0.40989(6) 0.62832(2) 0.01518(16) Uani 1 1 d . . . . .
Cu7 Cu 0.55201(6) 0.72868(6) 0.37677(2) 0.01652(16) Uani 1 1 d . . . . .
Cu8 Cu 0.57892(6) 0.51885(6) 0.37348(2) 0.01474(16) Uani 1 1 d . . . . .
Cu9 Cu 0.77868(6) 0.74931(6) 0.37043(2) 0.01740(17) Uani 1 1 d . . . . .
Cu10 Cu 0.58857(6) 0.73863(6) 0.46203(2) 0.01601(16) Uani 1 1 d . . . . .
Cu11 Cu 0.58328(6) 0.51926(6) 0.46052(2) 0.01526(16) Uani 1 1 d . . . . .
Cu12 Cu 0.80140(6) 0.73206(6) 0.45724(2) 0.01542(16) Uani 1 1 d . . . . .
S1 S -0.11037(14) 0.56822(15) 0.58172(3) 0.0235(4) Uani 1 1 d . . . . .
S2 S -0.23462(15) 0.43514(14) 0.59332(3) 0.0213(4) Uani 1 1 d . . . . .
S3 S -0.20159(14) 0.02899(13) 0.57332(3) 0.0214(4) Uani 1 1 d . . . . .
S4 S -0.08705(14) 0.00737(14) 0.58626(3) 0.0226(4) Uani 1 1 d . . . . .
S5 S 0.32982(14) 0.44786(15) 0.58045(3) 0.0264(4) Uani 1 1 d . . . . .
S6 S 0.31836(14) 0.56676(16) 0.59484(3) 0.0252(4) Uani 1 1 d . . . . .
S7 S 0.52788(15) 0.88197(15) 0.41777(3) 0.0250(4) Uani 1 1 d . . . . .
S8 S 0.40354(15) 0.75151(14) 0.43051(3) 0.0247(4) Uani 1 1 d . . . . .
S9 S 0.41787(14) 0.33614(13) 0.41285(3) 0.0193(3) Uani 1 1 d . . . . .
S10 S 0.55117(14) 0.34833(14) 0.42526(3) 0.0215(4) Uani 1 1 d . . . . .
S11 S 0.96255(13) 0.79801(14) 0.40332(3) 0.0216(4) Uani 1 1 d . . . . .
S12 S 0.98743(15) 0.93114(15) 0.41900(3) 0.0241(4) Uani 1 1 d . . . . .
Br1 Br 0.01031(6) 0.37033(6) 0.50294(2) 0.02729(16) Uani 1 1 d . . . . .
Br2 Br -0.01506(5) 0.33250(5) 0.66437(2) 0.01802(13) Uani 1 1 d . . . . .
Br3 Br 0.61525(6) 0.66157(5) 0.33546(2) 0.02440(15) Uani 1 1 d . . . . .
Br4 Br 0.67392(5) 0.66675(5) 0.49689(2) 0.01963(14) Uani 1 1 d . . . . .
N1 N -0.0675(4) 0.5448(4) 0.52641(10) 0.0170(11) Uani 1 1 d . . . . .
H1A H -0.011213 0.601623 0.532080 0.020 Uiso 1 1 calc R U . . .
H1B H -0.060572 0.541326 0.510196 0.020 Uiso 1 1 calc R U . . .
N2 N -0.2094(4) 0.3753(4) 0.64500(10) 0.0172(11) Uani 1 1 d . . . . .
H2A H -0.261846 0.319999 0.637662 0.021 Uiso 1 1 calc R U . . .
H2B H -0.205518 0.358410 0.660565 0.021 Uiso 1 1 calc R U . . .
N3 N -0.1795(5) 0.1105(4) 0.52040(10) 0.0195(12) Uani 1 1 d . . . . .
H3A H -0.237261 0.108395 0.525968 0.023 Uiso 1 1 calc R U . . .
H3B H -0.170953 0.129734 0.504629 0.023 Uiso 1 1 calc R U . . .
N4 N -0.0545(4) 0.0898(4) 0.63789(10) 0.0184(12) Uani 1 1 d . . . . .
H4A H -0.002158 0.090881 0.629511 0.022 Uiso 1 1 calc R U . . .
H4B H -0.036207 0.101788 0.653706 0.022 Uiso 1 1 calc R U . . .
N5 N 0.2572(4) 0.4177(5) 0.52714(11) 0.0226(13) Uani 1 1 d . . . . .
H5A H 0.256781 0.362547 0.533873 0.027 Uiso 1 1 calc R U . . .
H5B H 0.245624 0.406300 0.511027 0.027 Uiso 1 1 calc R U . . .
N6 N 0.2350(4) 0.5309(4) 0.64748(10) 0.0166(11) Uani 1 1 d . . . . .
H6A H 0.235342 0.587842 0.641963 0.020 Uiso 1 1 calc R U . . .
H6B H 0.215907 0.521816 0.663259 0.020 Uiso 1 1 calc R U . . .
N7 N 0.5706(5) 0.8607(5) 0.36416(12) 0.0260(14) Uani 1 1 d . . . . .
H7A H 0.623921 0.914095 0.371789 0.031 Uiso 1 1 calc DR U . . .
H7B H 0.584425 0.865960 0.348085 0.031 Uiso 1 1 calc R U . . .
N8 N 0.4623(4) 0.7055(5) 0.48030(11) 0.0205(12) Uani 1 1 d . . . . .
H8A H 0.407211 0.650967 0.473457 0.025 Uiso 1 1 calc R U . . .
H8B H 0.467836 0.689118 0.495803 0.025 Uiso 1 1 calc R U . . .
N9 N 0.4545(4) 0.4084(4) 0.35780(10) 0.0147(11) Uani 1 1 d . . . . .
H9D H 0.397853 0.408070 0.363515 0.018 Uiso 1 1 calc R U . . .
H9E H 0.457698 0.418446 0.341573 0.018 Uiso 1 1 calc R U . . .
N10 N 0.6181(4) 0.4249(4) 0.47754(10) 0.0176(11) Uani 1 1 d . . . . .
H10D H 0.672414 0.425279 0.470321 0.021 Uiso 1 1 calc R U . . .
H10E H 0.634593 0.444501 0.493180 0.021 Uiso 1 1 calc R U . . .
N11 N 0.8802(4) 0.7308(5) 0.35120(11) 0.0223(13) Uani 1 1 d . . . . .
H11A H 0.887015 0.678561 0.357314 0.027 Uiso 1 1 calc R U . . .
H11B H 0.859667 0.716285 0.335563 0.027 Uiso 1 1 calc R U . . .
N12 N 0.9090(4) 0.8656(4) 0.47064(10) 0.0179(11) Uani 1 1 d . . . . .
H12A H 0.906255 0.917903 0.463214 0.021 Uiso 1 1 calc R U . . .
H12B H 0.898501 0.868610 0.486702 0.021 Uiso 1 1 calc R U . . .
C1 C -0.2515(6) 0.4367(5) 0.53273(11) 0.0199(14) Uani 1 1 d . . . . .
C2 C -0.1607(5) 0.5505(5) 0.53179(12) 0.0170(13) Uani 1 1 d . . . . .
H2 H -0.173169 0.584563 0.517789 0.020 Uiso 1 1 calc R U . . .
C3 C -0.1527(5) 0.6130(5) 0.55480(12) 0.0187(14) Uani 1 1 d . . . . .
C4 C -0.0651(7) 0.7229(6) 0.55196(15) 0.0325(18) Uani 1 1 d . . . . .
H4C H -0.001106 0.722694 0.549177 0.049 Uiso 1 1 calc R U . . .
H4D H -0.079008 0.754902 0.538220 0.049 Uiso 1 1 calc R U . . .
H4E H -0.059018 0.761484 0.566672 0.049 Uiso 1 1 calc R U . . .
C5 C -0.2522(6) 0.6118(6) 0.55911(13) 0.0224(15) Uani 1 1 d . . . . .
H5C H -0.307861 0.540970 0.560903 0.034 Uiso 1 1 calc R U . . .
H5D H -0.246684 0.650098 0.573844 0.034 Uiso 1 1 calc R U . . .
H5E H -0.266674 0.643516 0.545392 0.034 Uiso 1 1 calc R U . . .
C6 C -0.1204(5) 0.5613(5) 0.64638(12) 0.0179(13) Uani 1 1 d . . . . .
C7 C -0.2271(5) 0.4624(5) 0.64423(11) 0.0146(12) Uani 1 1 d . . . . .
H7 H -0.268545 0.458398 0.658675 0.018 Uiso 1 1 calc R U . . .
C8 C -0.2869(5) 0.4615(5) 0.62122(12) 0.0187(14) Uani 1 1 d . . . . .
C9 C -0.3970(6) 0.3685(6) 0.62219(15) 0.0322(18) Uani 1 1 d . . . . .
H9A H -0.434551 0.367993 0.607734 0.048 Uiso 1 1 calc R U . . .
H9B H -0.394012 0.305214 0.622904 0.048 Uiso 1 1 calc R U . . .
H9C H -0.431962 0.373644 0.636558 0.048 Uiso 1 1 calc R U . . .
C10 C -0.2943(6) 0.5611(6) 0.61923(13) 0.0277(17) Uani 1 1 d . . . . .
H10A H -0.225290 0.620830 0.618591 0.042 Uiso 1 1 calc R U . . .
H10B H -0.331642 0.558307 0.604538 0.042 Uiso 1 1 calc R U . . .
H10C H -0.330520 0.566404 0.633319 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0773(6) 0.0259(6) 0.52374(12) 0.0229(15) Uani 1 1 d . . . . .
C12 C -0.1878(6) 0.0078(5) 0.52301(12) 0.0246(16) Uani 1 1 d . . . . .
H12 H -0.222331 -0.033345 0.508295 0.030 Uiso 1 1 calc R U . . .
C13 C -0.2529(6) -0.0507(6) 0.54527(12) 0.0240(15) Uani 1 1 d . . . . .
C14 C -0.3630(6) -0.0652(7) 0.54329(15) 0.038(2) Uani 1 1 d . . . . .
H14A H -0.358052 0.001724 0.541722 0.056 Uiso 1 1 calc R U . . .
H14B H -0.397559 -0.106990 0.529097 0.056 Uiso 1 1 calc R U . . .
H14C H -0.402096 -0.099588 0.557812 0.056 Uiso 1 1 calc R U . . .
C15 C -0.2595(8) -0.1552(6) 0.54773(14) 0.041(2) Uani 1 1 d . . . . .
H15A H -0.300883 -0.190918 0.561883 0.061 Uiso 1 1 calc R U . . .
H15B H -0.291270 -0.196007 0.533243 0.061 Uiso 1 1 calc R U . . .
H15C H -0.190577 -0.145206 0.549646 0.061 Uiso 1 1 calc R U . . .
C16 C -0.2429(5) 0.0038(5) 0.63362(13) 0.0201(14) Uani 1 1 d . . . . .
C17 C -0.1494(5) -0.0125(5) 0.63516(12) 0.0185(14) Uani 1 1 d . . . . .
H17 H -0.157189 -0.051935 0.650258 0.022 Uiso 1 1 calc R U . . .
C18 C -0.1372(6) -0.0729(5) 0.61399(13) 0.0221(15) Uani 1 1 d . . . . .
C19 C -0.2387(7) -0.1732(6) 0.60944(15) 0.0332(19) Uani 1 1 d . . . . .
H19A H -0.292268 -0.157185 0.605337 0.050 Uiso 1 1 calc R U . . .
H19B H -0.229805 -0.210518 0.596074 0.050 Uiso 1 1 calc R U . . .
H19C H -0.258380 -0.215507 0.624017 0.050 Uiso 1 1 calc R U . . .
C20 C -0.0568(6) -0.1014(6) 0.62025(14) 0.0278(17) Uani 1 1 d . . . . .
H20A H 0.008709 -0.039046 0.623242 0.042 Uiso 1 1 calc R U . . .
H20B H -0.077864 -0.144207 0.634745 0.042 Uiso 1 1 calc R U . . .
H20C H -0.049289 -0.139217 0.606802 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3381(6) 0.6040(6) 0.53343(12) 0.0260(16) Uani 1 1 d . . . . .
C22 C 0.3572(6) 0.5116(6) 0.53144(13) 0.0265(16) Uani 1 1 d . . . . .
H22 H 0.400549 0.523022 0.516849 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4151(5) 0.5006(6) 0.55350(13) 0.0251(16) Uani 1 1 d . . . . .
C24 C 0.5132(5) 0.6012(7) 0.55867(15) 0.0322(19) Uani 1 1 d . . . . .
H24A H 0.548166 0.592444 0.572575 0.048 Uiso 1 1 calc R U . . .
H24B H 0.558141 0.621131 0.544549 0.048 Uiso 1 1 calc R U . . .
H24C H 0.496251 0.654610 0.562216 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4442(6) 0.4161(7) 0.54745(16) 0.038(2) Uani 1 1 d . . . . .
H25A H 0.381869 0.351094 0.544089 0.057 Uiso 1 1 calc R U . . .
H25B H 0.488935 0.437145 0.533267 0.057 Uiso 1 1 calc R U . . .
H25C H 0.479964 0.407618 0.561225 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3235(5) 0.4346(6) 0.64351(12) 0.0207(14) Uani 1 1 d . . . . .
C27 C 0.3392(5) 0.5424(5) 0.64481(12) 0.0206(14) Uani 1 1 d . . . . .
H27 H 0.379131 0.575824 0.659744 0.025 Uiso 1 1 calc R U . . .
C28 C 0.3980(5) 0.6102(6) 0.62308(12) 0.0221(15) Uani 1 1 d . . . . .
C29 C 0.4134(6) 0.7197(6) 0.62664(15) 0.0319(18) Uani 1 1 d . . . . .
H29A H 0.346581 0.714959 0.628520 0.048 Uiso 1 1 calc R U . . .
H29B H 0.454736 0.750902 0.641093 0.048 Uiso 1 1 calc R U . . .
H29C H 0.448383 0.761911 0.612537 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5003(5) 0.6159(6) 0.62014(14) 0.0278(17) Uani 1 1 d . . . . .
H30A H 0.536384 0.659237 0.606271 0.042 Uiso 1 1 calc R U . . .
H30B H 0.541273 0.645095 0.634747 0.042 Uiso 1 1 calc R U . . .
H30C H 0.489539 0.547007 0.617504 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3837(6) 0.7517(5) 0.36936(12) 0.0221(15) Uani 1 1 d . . . . .
C32 C 0.4742(5) 0.8631(5) 0.36860(12) 0.0175(13) Uani 1 1 d . . . . .
H32 H 0.463145 0.897766 0.354512 0.021 Uiso 1 1 calc R U . . .
C33 C 0.4811(6) 0.9255(5) 0.39171(13) 0.0222(15) Uani 1 1 d . . . . .
C34 C 0.5677(6) 1.0390(6) 0.38834(16) 0.0336(18) Uani 1 1 d . . . . .
H34A H 0.632492 1.041183 0.384996 0.050 Uiso 1 1 calc DR U . . .
H34B H 0.550527 1.069474 0.374819 0.050 Uiso 1 1 calc R U . . .
H34C H 0.574438 1.077622 0.403099 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3815(6) 0.9227(6) 0.39686(14) 0.0274(16) Uani 1 1 d . . . . .
H35A H 0.326940 0.851557 0.398988 0.041 Uiso 1 1 calc R U . . .
H35B H 0.388376 0.961360 0.411610 0.041 Uiso 1 1 calc R U . . .
H35C H 0.364465 0.953212 0.383331 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5553(5) 0.8938(5) 0.47717(11) 0.0188(14) Uani 1 1 d . . . . .
C37 C 0.4486(6) 0.7968(6) 0.47981(13) 0.0215(14) Uani 1 1 d . . . . .
H37 H 0.420465 0.800884 0.495832 0.026 Uiso 1 1 calc R U . . .
C38 C 0.3696(5) 0.7859(5) 0.46026(13) 0.0202(14) Uani 1 1 d . . . . .
C39 C 0.2647(6) 0.6937(6) 0.46617(16) 0.0330(18) Uani 1 1 d . . . . .
H39A H 0.270225 0.631776 0.466946 0.049 Uiso 1 1 calc R U . . .
H39B H 0.241110 0.704601 0.481766 0.049 Uiso 1 1 calc R U . . .
H39C H 0.215644 0.685693 0.453593 0.049 Uiso 1 1 calc R U . . .
C40 C 0.3606(6) 0.8839(6) 0.45904(16) 0.0325(19) Uani 1 1 d . . . . .
H40A H 0.427635 0.942936 0.455262 0.049 Uiso 1 1 calc R U . . .
H40B H 0.311538 0.875824 0.446466 0.049 Uiso 1 1 calc R U . . .
H40C H 0.337004 0.894732 0.474639 0.049 Uiso 1 1 calc R U . . .
C41 C 0.5618(5) 0.3322(5) 0.36512(12) 0.0183(14) Uani 1 1 d . . . . .
C42 C 0.4491(5) 0.3084(5) 0.36340(12) 0.0169(13) Uani 1 1 d . . . . .
H42 H 0.417376 0.262569 0.349169 0.020 Uiso 1 1 calc R U . . .
C43 C 0.3826(5) 0.2537(5) 0.38546(12) 0.0157(13) Uani 1 1 d . . . . .
C44 C 0.2712(5) 0.2296(5) 0.38061(13) 0.0229(15) Uani 1 1 d . . . . .
H44A H 0.271095 0.293538 0.377605 0.034 Uiso 1 1 calc R U . . .
H44B H 0.243860 0.184993 0.366488 0.034 Uiso 1 1 calc R U . . .
H44C H 0.228553 0.195229 0.394699 0.034 Uiso 1 1 calc R U . . .
C45 C 0.3824(5) 0.1537(5) 0.39015(12) 0.0187(14) Uani 1 1 d . . . . .
H45A H 0.339760 0.119443 0.404243 0.028 Uiso 1 1 calc R U . . .
H45B H 0.354848 0.109092 0.376025 0.028 Uiso 1 1 calc R U . . .
H45C H 0.452492 0.168668 0.393175 0.028 Uiso 1 1 calc R U . . .
C46 C 0.4328(5) 0.3349(5) 0.47857(12) 0.0227(15) Uani 1 1 d . . . . .
C47 C 0.5265(5) 0.3212(5) 0.47627(12) 0.0215(14) Uani 1 1 d . . . . .
H47 H 0.527594 0.280146 0.490297 0.026 Uiso 1 1 calc R U . . .
C48 C 0.5263(6) 0.2654(6) 0.45232(12) 0.0228(15) Uani 1 1 d . . . . .
C49 C 0.6199(7) 0.2492(7) 0.45214(15) 0.037(2) Uani 1 1 d . . . . .
H49A H 0.682916 0.315529 0.453378 0.056 Uiso 1 1 calc R U . . .
H49B H 0.615427 0.206172 0.465858 0.056 Uiso 1 1 calc R U . . .
H49C H 0.620556 0.215517 0.437088 0.056 Uiso 1 1 calc R U . . .
C50 C 0.4296(6) 0.1629(6) 0.45041(14) 0.0310(18) Uani 1 1 d . . . . .
H50A H 0.370207 0.172810 0.450518 0.047 Uiso 1 1 calc R U . . .
H50B H 0.430483 0.129394 0.435360 0.047 Uiso 1 1 calc R U . . .
H50C H 0.425354 0.120049 0.464131 0.047 Uiso 1 1 calc R U . . .
C51 C 0.9526(5) 0.9162(6) 0.35303(12) 0.0220(15) Uani 1 1 d . . . . .
C52 C 0.9788(5) 0.8288(5) 0.35284(12) 0.0199(14) Uani 1 1 d . . . . .
H52 H 1.019769 0.836244 0.338032 0.024 Uiso 1 1 calc R U . . .
C53 C 1.0412(5) 0.8305(5) 0.37504(12) 0.0209(14) Uani 1 1 d . . . . .
C54 C 1.1416(5) 0.9319(6) 0.37683(13) 0.0233(15) Uani 1 1 d . . . . .
H54A H 1.179628 0.930948 0.391050 0.035 Uiso 1 1 calc R U . . .
H54B H 1.182514 0.941711 0.362315 0.035 Uiso 1 1 calc R U . . .
H54C H 1.127034 0.988065 0.378274 0.035 Uiso 1 1 calc R U . . .
C55 C 1.0664(7) 0.7430(6) 0.37319(16) 0.0344(19) Uani 1 1 d . . . . .
H55A H 1.002758 0.677182 0.372023 0.052 Uiso 1 1 calc R U . . .
H55B H 1.108195 0.753156 0.358808 0.052 Uiso 1 1 calc R U . . .
H55C H 1.104336 0.743327 0.387568 0.052 Uiso 1 1 calc R U . . .
C56 C 0.9979(5) 0.7683(6) 0.46362(12) 0.0230(15) Uani 1 1 d . . . . .
C57 C 1.0107(5) 0.8750(5) 0.46657(12) 0.0185(14) Uani 1 1 d . . . . .
H57 H 1.051103 0.904517 0.481660 0.022 Uiso 1 1 calc R U . . .
C58 C 1.0706(5) 0.9523(5) 0.44583(13) 0.0211(14) Uani 1 1 d . . . . .
C59 C 1.1681(5) 0.9515(6) 0.43915(13) 0.0235(15) Uani 1 1 d . . . . .
H59A H 1.150780 0.882581 0.434011 0.035 Uiso 1 1 calc R U . . .
H59B H 1.202735 0.999858 0.425958 0.035 Uiso 1 1 calc R U . . .
H59C H 1.213473 0.971538 0.453199 0.035 Uiso 1 1 calc R U . . .
C60 C 1.0979(6) 1.0606(6) 0.45390(15) 0.0303(17) Uani 1 1 d . . . . .
H60A H 1.035266 1.061183 0.458204 0.045 Uiso 1 1 calc R U . . .
H60B H 1.143318 1.080596 0.467946 0.045 Uiso 1 1 calc R U . . .
H60C H 1.132579 1.108917 0.440705 0.045 Uiso 1 1 calc R U . . .
O1 O -0.1125(3) 0.2878(3) 0.55628(8) 0.0146(9) Uani 1 1 d . . . . .
H1 H -0.184148 0.245797 0.562330 0.018 Uiso 1 1 calc DR U . . .
O2 O 0.0518(3) 0.4698(3) 0.55867(8) 0.0157(9) Uani 1 1 d . . . . .
H2C H 0.082350 0.540036 0.565718 0.019 Uiso 1 1 calc DR U . . .
O3 O 0.0660(4) 0.3009(3) 0.55710(8) 0.0176(10) Uani 1 1 d . . . . .
H3 H 0.106065 0.269285 0.563254 0.021 Uiso 1 1 calc DR U . . .
O4 O -0.1210(3) 0.2890(3) 0.60887(8) 0.0147(9) Uani 1 1 d . . . . .
H4 H -0.191454 0.255518 0.601871 0.018 Uiso 1 1 calc R U . . .
O5 O 0.0537(3) 0.4609(3) 0.61228(8) 0.0157(9) Uani 1 1 d . . . . .
H5 H 0.091417 0.534030 0.607004 0.019 Uiso 1 1 calc DR U . . .
O6 O 0.0529(3) 0.2854(3) 0.60991(8) 0.0159(9) Uani 1 1 d . . . . .
H6 H 0.087976 0.249055 0.603495 0.019 Uiso 1 1 calc DR U . . .
O7 O -0.2243(4) 0.3690(3) 0.53624(8) 0.0182(10) Uani 1 1 d D . . . .
O8 O -0.3404(4) 0.4165(4) 0.52979(8) 0.0188(10) Uani 1 1 d . . . . .
O9 O -0.0446(3) 0.5534(4) 0.63925(8) 0.0178(10) Uani 1 1 d . . . . .
O10 O -0.1159(4) 0.6400(4) 0.65458(10) 0.0270(12) Uani 1 1 d . . . . .
O11 O -0.0080(4) 0.1155(4) 0.53062(9) 0.0237(11) Uani 1 1 d D . . . .
O12 O -0.0613(4) -0.0438(4) 0.51854(9) 0.0263(12) Uani 1 1 d . . . . .
O13 O -0.2247(4) 0.0966(4) 0.63064(9) 0.0229(11) Uani 1 1 d D . . . .
O14 O -0.3309(4) -0.0698(4) 0.63549(12) 0.0364(14) Uani 1 1 d . . . . .
O15 O 0.2473(4) 0.5829(4) 0.53782(9) 0.0249(11) Uani 1 1 d . . . . .
O16 O 0.4122(4) 0.6917(4) 0.53073(10) 0.0314(13) Uani 1 1 d . . . . .
O17 O 0.2348(3) 0.3630(4) 0.63702(9) 0.0215(10) Uani 1 1 d . . . . .
O18 O 0.3953(4) 0.4198(4) 0.64893(10) 0.0272(12) Uani 1 1 d . . . . .
O19 O 0.5250(3) 0.5975(3) 0.39109(8) 0.0147(9) Uani 1 1 d . . . . .
H19 H 0.455212 0.555104 0.398196 0.018 Uiso 1 1 calc R U . . .
O20 O 0.6892(4) 0.7811(3) 0.39007(8) 0.0171(10) Uani 1 1 d . . . . .
H20 H 0.722166 0.852383 0.396536 0.021 Uiso 1 1 calc DR U . . .
O21 O 0.7087(3) 0.6191(3) 0.38829(8) 0.0146(9) Uani 1 1 d . . . . .
H21 H 0.753593 0.591618 0.393604 0.018 Uiso 1 1 calc DR U . . .
O22 O 0.5382(3) 0.6078(3) 0.44495(8) 0.0147(9) Uani 1 1 d . . . . .
H22A H 0.464719 0.572939 0.439981 0.018 Uiso 1 1 calc DR U . . .
O23 O 0.7131(3) 0.7801(4) 0.44266(8) 0.0180(10) Uani 1 1 d . . . . .
H23 H 0.748770 0.852028 0.436517 0.022 Uiso 1 1 calc DR U . . .
O24 O 0.7075(3) 0.6036(3) 0.44084(8) 0.0151(9) Uani 1 1 d . . . . .
H24 H 0.739740 0.566108 0.433473 0.018 Uiso 1 1 calc DR U . . .
O25 O 0.4076(4) 0.6820(4) 0.37246(9) 0.0225(11) Uani 1 1 d D . . . .
O26 O 0.2959(4) 0.7354(4) 0.36676(9) 0.0214(10) Uani 1 1 d . U . . .
O27 O 0.6298(4) 0.8795(4) 0.47058(8) 0.0185(10) Uani 1 1 d . . . . .
O28 O 0.5657(4) 0.9776(4) 0.48202(9) 0.0277(12) Uani 1 1 d . . . . .
O29 O 0.6298(3) 0.4250(3) 0.36833(9) 0.0179(10) Uani 1 1 d . . . . .
O30 O 0.5811(4) 0.2613(4) 0.36314(9) 0.0215(10) Uani 1 1 d . . . . .
O31 O 0.4449(4) 0.4233(4) 0.47267(9) 0.0206(10) Uani 1 1 d D . . . .
O32 O 0.3514(4) 0.2627(4) 0.48592(10) 0.0305(12) Uani 1 1 d . . . . .
O33 O 0.8610(4) 0.8903(4) 0.35866(9) 0.0248(11) Uani 1 1 d . . . . .
O34 O 1.0212(4) 1.0051(4) 0.34808(9) 0.0252(11) Uani 1 1 d . . . . .
O35 O 0.9051(3) 0.6938(3) 0.46101(8) 0.0181(10) Uani 1 1 d D . . . .
O36 O 1.0723(4) 0.7556(4) 0.46458(10) 0.0277(12) Uani 1 1 d . . . . .
O37 O 0.8398(4) 0.4939(4) 0.47664(9) 0.0254(11) Uani 1 1 d D . . . .
H37A H 0.880(4) 0.478(4) 0.4692(12) 0.038 Uiso 1 1 d D U . . .
H37B H 0.863(4) 0.5578(16) 0.4730(11) 0.038 Uiso 1 1 d D U . . .
O38 O -0.3646(4) 0.1570(4) 0.64303(9) 0.0283(12) Uani 1 1 d D . . . .
H38A H -0.330(3) 0.130(4) 0.6375(11) 0.042 Uiso 1 1 d D U . . .
H38B H -0.413(3) 0.142(5) 0.6324(8) 0.042 Uiso 1 1 d D U . . .
O39 O -0.3074(4) 0.1820(4) 0.57990(10) 0.0278(12) Uani 1 1 d D . . . .
H39D H -0.339(4) 0.127(3) 0.5887(11) 0.042 Uiso 1 1 d D U . . .
H39E H -0.352(3) 0.202(4) 0.5775(14) 0.042 Uiso 1 1 d D U . . .
O40 O 0.8124(4) 0.5294(4) 0.41089(10) 0.0265(11) Uani 1 1 d D . . . .
H40D H 0.8687(14) 0.544(3) 0.4184(4) 0.040 Uiso 1 1 d D U . . .
H40E H 0.786(4) 0.4659(16) 0.4065(10) 0.040 Uiso 1 1 d D U . . .
O42 O -0.3331(4) 0.1800(4) 0.51338(10) 0.0342(13) Uani 1 1 d D . . . .
H42A H -0.298(6) 0.240(2) 0.5198(10) 0.051 Uiso 1 1 d D U . . .
H42B H -0.305(5) 0.186(5) 0.4993(7) 0.051 Uiso 1 1 d D U . . .
O41 O 0.3278(4) 0.5075(4) 0.44980(11) 0.0337(13) Uani 1 1 d D . . . .
H41A H 0.283(4) 0.475(4) 0.4385(8) 0.051 Uiso 1 1 d D U . . .
H41B H 0.3240(15) 0.460(3) 0.4594(9) 0.051 Uiso 1 1 d D U . . .
O45 O 0.2989(4) 0.4691(4) 0.36986(12) 0.0352(13) Uani 1 1 d D . . . .
H45D H 0.324(4) 0.5349(6) 0.3700(12) 0.053 Uiso 1 1 d D U . . .
H45E H 0.257(5) 0.446(5) 0.3821(9) 0.053 Uiso 1 1 d D U . . .
O46 O 0.8240(4) 0.9989(4) 0.45002(11) 0.0351(13) Uani 1 1 d D . . . .
H46A H 0.8755(15) 1.054(4) 0.4559(13) 0.053 Uiso 1 1 d D U . . .
H46B H 0.7706(18) 0.993(3) 0.4575(13) 0.053 Uiso 1 1 d D U . . .
O44 O 0.1430(5) 0.1609(5) 0.61012(13) 0.0442(16) Uani 1 1 d D . . . .
H44D H 0.171(5) 0.146(6) 0.5981(8) 0.066 Uiso 1 1 d D U . . .
H44E H 0.191(4) 0.189(7) 0.6209(9) 0.066 Uiso 1 1 d D U . . .
O47 O 0.7760(5) 0.9863(4) 0.39705(13) 0.0424(16) Uani 1 1 d D . . . .
H47A H 0.832(4) 1.039(3) 0.3919(14) 0.064 Uiso 1 1 d D U . . .
H47B H 0.747(3) 1.012(4) 0.4060(4) 0.064 Uiso 1 1 d D U . . .
O43 O 0.1470(6) 0.6545(5) 0.58504(13) 0.0517(18) Uani 1 1 d D . . . .
H43A H 0.130(3) 0.6930(17) 0.5933(6) 0.078 Uiso 1 1 d D U . . .
H43B H 0.208(2) 0.696(3) 0.5797(10) 0.078 Uiso 1 1 d D U . . .
O48 O 0.1877(6) 0.2060(6) 0.54988(19) 0.078(3) Uani 1 1 d D . . . .
H48A H 0.211(4) 0.172(4) 0.5578(7) 0.116 Uiso 1 1 d D U . . .
H48B H 0.137(2) 0.160(4) 0.5412(10) 0.116 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0004 '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'
O O 0.0020 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0007 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2576 0.4761 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2135 0.3507 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.3029 0.9998 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0451 0.0415 '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
_geom_angle_publ_flag
O6 Co1 O4 78.18(17) . . ?
O6 Co1 O2 142.41(18) . . ?
O4 Co1 O2 132.63(18) . . ?
O6 Co1 O3 88.32(17) . . ?
O4 Co1 O3 140.07(18) . . ?
O2 Co1 O3 78.29(18) . . ?
O6 Co1 O1 133.87(18) . . ?
O4 Co1 O1 87.10(17) . . ?
O2 Co1 O1 76.61(17) . . ?
O3 Co1 O1 75.56(18) . . ?
O6 Co1 O5 77.22(17) . . ?
O4 Co1 O5 76.32(17) . . ?
O2 Co1 O5 89.03(17) . . ?
O3 Co1 O5 137.18(18) . . ?
O1 Co1 O5 141.03(17) . . ?
O24 Co2 O23 77.34(18) . . ?
O24 Co2 O21 87.91(17) . . ?
O23 Co2 O21 132.10(18) . . ?
O24 Co2 O19 133.22(18) . . ?
O23 Co2 O19 143.10(18) . . ?
O21 Co2 O19 76.98(17) . . ?
O24 Co2 O22 76.09(17) . . ?
O23 Co2 O22 76.91(18) . . ?
O21 Co2 O22 143.14(17) . . ?
O19 Co2 O22 90.03(17) . . ?
O24 Co2 O20 141.78(18) . . ?
O23 Co2 O20 88.11(18) . . ?
O21 Co2 O20 75.95(17) . . ?
O19 Co2 O20 76.97(18) . . ?
O22 Co2 O20 134.96(17) . . ?
O24 Co2 Cu7 172.24(13) . . ?
O23 Co2 Cu7 110.27(13) . . ?
O21 Co2 Cu7 85.72(12) . . ?
O19 Co2 Cu7 40.62(12) . . ?
O22 Co2 Cu7 106.65(12) . . ?
O20 Co2 Cu7 40.04(13) . . ?
O7 Cu1 O1 90.73(19) . . ?
O7 Cu1 O2 162.9(2) . . ?
O1 Cu1 O2 83.85(19) . . ?
O7 Cu1 N1 82.0(2) . . ?
O1 Cu1 N1 172.5(2) . . ?
O2 Cu1 N1 103.7(2) . . ?
O7 Cu1 Br1 110.52(14) . . ?
O1 Cu1 Br1 86.54(13) . . ?
O2 Cu1 Br1 85.44(13) . . ?
N1 Cu1 Br1 94.14(16) . . ?
O3 Cu2 O11 93.0(2) . . ?
O3 Cu2 O1 82.91(19) . . ?
O11 Cu2 O1 166.6(2) . . ?
O3 Cu2 N3 175.3(2) . . ?
O11 Cu2 N3 82.7(2) . . ?
O1 Cu2 N3 101.7(2) . . ?
O15 Cu3 O2 92.2(2) . . ?
O15 Cu3 N5 84.2(2) . . ?
O2 Cu3 N5 175.1(2) . . ?
O15 Cu3 O3 161.9(2) . . ?
O2 Cu3 O3 84.32(19) . . ?
N5 Cu3 O3 98.0(2) . . ?
O15 Cu3 Br1 109.13(16) . . ?
O2 Cu3 Br1 86.69(13) . . ?
N5 Cu3 Br1 97.69(17) . . ?
O3 Cu3 Br1 88.42(13) . . ?
O5 Cu4 O9 94.99(19) . . ?
O5 Cu4 N2 177.2(2) . . ?
O9 Cu4 N2 82.6(2) . . ?
O5 Cu4 O4 83.01(18) . . ?
O9 Cu4 O4 165.43(19) . . ?
N2 Cu4 O4 99.7(2) . . ?
O5 Cu4 Br2 87.48(14) . . ?
O9 Cu4 Br2 106.09(14) . . ?
N2 Cu4 Br2 91.84(16) . . ?
O4 Cu4 Br2 88.28(13) . . ?
O13 Cu5 O4 91.04(19) . . ?
O13 Cu5 O6 162.8(2) . . ?
O4 Cu5 O6 84.23(19) . . ?
O13 Cu5 N4 84.7(2) . . ?
O4 Cu5 N4 171.1(2) . . ?
O6 Cu5 N4 97.6(2) . . ?
O13 Cu5 Br2 108.10(15) . . ?
O4 Cu5 Br2 88.58(13) . . ?
O6 Cu5 Br2 88.34(13) . . ?
N4 Cu5 Br2 100.20(17) . . ?
O6 Cu6 O17 92.0(2) . . ?
O6 Cu6 N6 174.4(2) . . ?
O17 Cu6 N6 82.4(2) . . ?
O6 Cu6 O5 83.90(19) . . ?
O17 Cu6 O5 167.5(2) . . ?
N6 Cu6 O5 101.5(2) . . ?
O6 Cu6 Br2 87.69(13) . . ?
O17 Cu6 Br2 106.14(15) . . ?
N6 Cu6 Br2 94.23(16) . . ?
O5 Cu6 Br2 85.51(13) . . ?
O25 Cu7 O20 164.5(2) . . ?
O25 Cu7 O19 93.1(2) . . ?
O20 Cu7 O19 84.27(19) . . ?
O25 Cu7 N7 83.8(2) . . ?
O20 Cu7 N7 97.9(2) . . ?
O19 Cu7 N7 175.3(2) . . ?
O25 Cu7 Br3 106.63(15) . . ?
O20 Cu7 Br3 88.38(14) . . ?
O19 Cu7 Br3 84.55(13) . . ?
N7 Cu7 Br3 99.68(19) . . ?
O25 Cu7 Co2 126.38(15) . . ?
O20 Cu7 Co2 44.34(13) . . ?
O19 Cu7 Co2 44.15(13) . . ?
N7 Cu7 Co2 136.1(2) . . ?
Br3 Cu7 Co2 100.19(3) . . ?
O29 Cu8 O21 91.02(19) . . ?
O29 Cu8 N9 82.9(2) . . ?
O21 Cu8 N9 173.9(2) . . ?
O29 Cu8 O19 158.9(2) . . ?
O21 Cu8 O19 83.29(19) . . ?
N9 Cu8 O19 102.6(2) . . ?
O29 Cu8 Br3 116.36(15) . . ?
O21 Cu8 Br3 89.20(13) . . ?
N9 Cu8 Br3 93.13(15) . . ?
O19 Cu8 Br3 83.93(13) . . ?
O33 Cu9 O21 168.9(2) . . ?
O33 Cu9 O20 93.4(2) . . ?
O21 Cu9 O20 82.76(19) . . ?
O33 Cu9 N11 82.0(2) . . ?
O21 Cu9 N11 101.2(2) . . ?
O20 Cu9 N11 174.5(2) . . ?
O33 Cu9 Br3 101.94(16) . . ?
O21 Cu9 Br3 88.35(13) . . ?
O20 Cu9 Br3 87.16(14) . . ?
N11 Cu9 Br3 96.70(17) . . ?
O27 Cu10 O22 164.31(19) . . ?
O27 Cu10 O23 92.98(19) . . ?
O22 Cu10 O23 83.41(19) . . ?
O27 Cu10 N8 83.9(2) . . ?
O22 Cu10 N8 98.7(2) . . ?
O23 Cu10 N8 175.6(2) . . ?
O27 Cu10 Br4 107.11(14) . . ?
O22 Cu10 Br4 88.01(13) . . ?
O23 Cu10 Br4 87.11(14) . . ?
N8 Cu10 Br4 96.83(17) . . ?
O31 Cu11 O22 92.85(19) . . ?
O31 Cu11 O24 166.61(19) . . ?
O22 Cu11 O24 81.97(19) . . ?
O31 Cu11 N10 82.7(2) . . ?
O22 Cu11 N10 175.5(2) . . ?
O24 Cu11 N10 102.5(2) . . ?
O31 Cu11 Br4 104.76(15) . . ?
O22 Cu11 Br4 88.48(13) . . ?
O24 Cu11 Br4 87.52(13) . . ?
N10 Cu11 Br4 91.64(16) . . ?
O35 Cu12 O24 92.74(19) . . ?
O35 Cu12 O23 161.4(2) . . ?
O24 Cu12 O23 83.49(19) . . ?
O35 Cu12 N12 83.7(2) . . ?
O24 Cu12 N12 172.9(2) . . ?
O23 Cu12 N12 98.0(2) . . ?
O35 Cu12 Br4 109.38(14) . . ?
O24 Cu12 Br4 89.19(13) . . ?
O23 Cu12 Br4 88.81(13) . . ?
N12 Cu12 Br4 97.72(17) . . ?
C3 S1 S2 107.0(2) . . ?
C8 S2 S1 109.2(2) . . ?
C13 S3 S4 107.4(3) . . ?
C18 S4 S3 107.0(3) . . ?
C23 S5 S6 106.2(3) . . ?
C28 S6 S5 108.1(3) . . ?
C33 S7 S8 106.2(3) . . ?
C38 S8 S7 106.4(2) . . ?
C43 S9 S10 105.9(2) . . ?
C48 S10 S9 110.5(3) . . ?
C53 S11 S12 108.5(2) . . ?
C58 S12 S11 106.5(2) . . ?
Cu3 Br1 Cu1 71.51(3) . . ?
Cu4 Br2 Cu5 71.72(3) . . ?
Cu4 Br2 Cu6 72.60(3) . . ?
Cu5 Br2 Cu6 71.15(3) . . ?
Cu7 Br3 Cu8 72.79(3) . . ?
Cu7 Br3 Cu9 70.05(3) . . ?
Cu8 Br3 Cu9 69.45(3) . . ?
Cu12 Br4 Cu11 71.74(3) . . ?
Cu12 Br4 Cu10 71.82(3) . . ?
Cu11 Br4 Cu10 71.18(3) . . ?
C2 N1 Cu1 108.3(4) . . ?
C2 N1 H1A 110.0 . . ?
Cu1 N1 H1A 110.0 . . ?
C2 N1 H1B 110.0 . . ?
Cu1 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
C7 N2 Cu4 108.0(4) . . ?
C7 N2 H2A 110.1 . . ?
Cu4 N2 H2A 110.1 . . ?
C7 N2 H2B 110.1 . . ?
Cu4 N2 H2B 110.1 . . ?
H2A N2 H2B 108.4 . . ?
C12 N3 Cu2 106.8(4) . . ?
C12 N3 H3A 110.4 . . ?
Cu2 N3 H3A 110.4 . . ?
C12 N3 H3B 110.4 . . ?
Cu2 N3 H3B 110.4 . . ?
H3A N3 H3B 108.6 . . ?
C17 N4 Cu5 108.9(4) . . ?
C17 N4 H4A 109.9 . . ?
Cu5 N4 H4A 109.9 . . ?
C17 N4 H4B 109.9 . . ?
Cu5 N4 H4B 109.9 . . ?
H4A N4 H4B 108.3 . . ?
C22 N5 Cu3 107.5(4) . . ?
C22 N5 H5A 110.2 . . ?
Cu3 N5 H5A 110.2 . . ?
C22 N5 H5B 110.2 . . ?
Cu3 N5 H5B 110.2 . . ?
H5A N5 H5B 108.5 . . ?
C27 N6 Cu6 107.3(4) . . ?
C27 N6 H6A 110.3 . . ?
Cu6 N6 H6A 110.3 . . ?
C27 N6 H6B 110.3 . . ?
Cu6 N6 H6B 110.3 . . ?
H6A N6 H6B 108.5 . . ?
C32 N7 Cu7 108.3(4) . . ?
C32 N7 H7A 110.0 . . ?
Cu7 N7 H7A 110.0 . . ?
C32 N7 H7B 110.0 . . ?
Cu7 N7 H7B 110.0 . . ?
H7A N7 H7B 108.4 . . ?
C37 N8 Cu10 108.4(4) . . ?
C37 N8 H8A 110.0 . . ?
Cu10 N8 H8A 110.0 . . ?
C37 N8 H8B 110.0 . . ?
Cu10 N8 H8B 110.0 . . ?
H8A N8 H8B 108.4 . . ?
C42 N9 Cu8 107.9(4) . . ?
C42 N9 H9D 110.1 . . ?
Cu8 N9 H9D 110.1 . . ?
C42 N9 H9E 110.1 . . ?
Cu8 N9 H9E 110.1 . . ?
H9D N9 H9E 108.4 . . ?
C47 N10 Cu11 107.0(4) . . ?
C47 N10 H10D 110.3 . . ?
Cu11 N10 H10D 110.3 . . ?
C47 N10 H10E 110.3 . . ?
Cu11 N10 H10E 110.3 . . ?
H10D N10 H10E 108.6 . . ?
C52 N11 Cu9 106.5(4) . . ?
C52 N11 H11A 110.4 . . ?
Cu9 N11 H11A 110.4 . . ?
C52 N11 H11B 110.4 . . ?
Cu9 N11 H11B 110.4 . . ?
H11A N11 H11B 108.6 . . ?
C57 N12 Cu12 108.7(4) . . ?
C57 N12 H12A 110.0 . . ?
Cu12 N12 H12A 110.0 . . ?
C57 N12 H12B 110.0 . . ?
Cu12 N12 H12B 110.0 . . ?
H12A N12 H12B 108.3 . . ?
O8 C1 O7 124.2(7) . . ?
O8 C1 C2 120.9(6) . . ?
O7 C1 C2 114.8(6) . . ?
N1 C2 C3 114.4(5) . . ?
N1 C2 C1 106.1(5) . . ?
C3 C2 C1 113.3(5) . . ?
N1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C5 C3 C4 110.2(6) . . ?
C5 C3 C2 110.3(6) . . ?
C4 C3 C2 109.7(6) . . ?
C5 C3 S1 112.6(5) . . ?
C4 C3 S1 101.9(5) . . ?
C2 C3 S1 111.7(5) . . ?
C3 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
H4C C4 H4D 109.5 . . ?
C3 C4 H4E 109.5 . . ?
H4C C4 H4E 109.5 . . ?
H4D C4 H4E 109.5 . . ?
C3 C5 H5C 109.5 . . ?
C3 C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
C3 C5 H5E 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
O10 C6 O9 125.6(6) . . ?
O10 C6 C7 118.7(6) . . ?
O9 C6 C7 115.6(6) . . ?
N2 C7 C8 112.3(5) . . ?
N2 C7 C6 107.0(5) . . ?
C8 C7 C6 112.8(5) . . ?
N2 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C6 C7 H7 108.2 . . ?
C9 C8 C7 109.5(6) . . ?
C9 C8 C10 108.2(6) . . ?
C7 C8 C10 111.6(6) . . ?
C9 C8 S2 102.2(5) . . ?
C7 C8 S2 112.0(5) . . ?
C10 C8 S2 112.7(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O12 C11 O11 124.5(7) . . ?
O12 C11 C12 120.0(7) . . ?
O11 C11 C12 115.5(6) . . ?
N3 C12 C13 111.6(6) . . ?
N3 C12 C11 107.1(6) . . ?
C13 C12 C11 113.5(6) . . ?
N3 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C11 C12 H12 108.1 . . ?
C15 C13 C12 110.7(6) . . ?
C15 C13 C14 110.0(7) . . ?
C12 C13 C14 110.5(6) . . ?
C15 C13 S3 112.2(5) . . ?
C12 C13 S3 110.7(5) . . ?
C14 C13 S3 102.5(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O14 C16 O13 122.2(7) . . ?
O14 C16 C17 120.4(6) . . ?
O13 C16 C17 117.4(6) . . ?
N4 C17 C16 108.6(5) . . ?
N4 C17 C18 110.4(6) . . ?
C16 C17 C18 115.9(6) . . ?
N4 C17 H17 107.2 . . ?
C16 C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
C20 C18 C19 107.6(6) . . ?
C20 C18 C17 109.9(6) . . ?
C19 C18 C17 110.4(6) . . ?
C20 C18 S4 104.5(5) . . ?
C19 C18 S4 112.5(5) . . ?
C17 C18 S4 111.7(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O16 C21 O15 125.1(7) . . ?
O16 C21 C22 118.2(7) . . ?
O15 C21 C22 116.7(6) . . ?
N5 C22 C23 112.4(6) . . ?
N5 C22 C21 108.0(6) . . ?
C23 C22 C21 113.7(6) . . ?
N5 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C21 C22 H22 107.5 . . ?
C24 C23 C22 111.0(6) . . ?
C24 C23 C25 108.7(6) . . ?
C22 C23 C25 108.4(6) . . ?
C24 C23 S5 113.1(5) . . ?
C22 C23 S5 111.6(5) . . ?
C25 C23 S5 103.7(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O18 C26 O17 123.4(7) . . ?
O18 C26 C27 119.7(6) . . ?
O17 C26 C27 116.9(6) . . ?
N6 C27 C26 106.7(5) . . ?
N6 C27 C28 112.1(6) . . ?
C26 C27 C28 113.7(6) . . ?
N6 C27 H27 108.1 . . ?
C26 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C30 C28 C27 110.8(6) . . ?
C30 C28 C29 110.3(6) . . ?
C27 C28 C29 109.6(6) . . ?
C30 C28 S6 112.7(5) . . ?
C27 C28 S6 111.3(5) . . ?
C29 C28 S6 101.8(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O26 C31 O25 124.6(7) . . ?
O26 C31 C32 119.4(6) . . ?
O25 C31 C32 116.0(6) . . ?
N7 C32 C31 108.6(5) . . ?
N7 C32 C33 112.2(5) . . ?
C31 C32 C33 112.9(6) . . ?
N7 C32 H32 107.6 . . ?
C31 C32 H32 107.6 . . ?
C33 C32 H32 107.6 . . ?
C35 C33 C34 109.2(6) . . ?
C35 C33 C32 111.9(6) . . ?
C34 C33 C32 109.3(6) . . ?
C35 C33 S7 113.0(5) . . ?
C34 C33 S7 102.8(5) . . ?
C32 C33 S7 110.2(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O28 C36 O27 124.0(7) . . ?
O28 C36 C37 119.4(6) . . ?
O27 C36 C37 116.6(6) . . ?
N8 C37 C36 108.4(5) . . ?
N8 C37 C38 111.5(6) . . ?
C36 C37 C38 114.4(6) . . ?
N8 C37 H37 107.4 . . ?
C36 C37 H37 107.4 . . ?
C38 C37 H37 107.4 . . ?
C39 C38 C40 109.4(6) . . ?
C39 C38 C37 109.6(6) . . ?
C40 C38 C37 110.9(6) . . ?
C39 C38 S8 103.8(5) . . ?
C40 C38 S8 113.1(5) . . ?
C37 C38 S8 109.9(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O30 C41 O29 123.5(7) . . ?
O30 C41 C42 119.6(6) . . ?
O29 C41 C42 116.9(6) . . ?
N9 C42 C43 113.4(5) . . ?
N9 C42 C41 106.0(5) . . ?
C43 C42 C41 114.9(5) . . ?
N9 C42 H42 107.4 . . ?
C43 C42 H42 107.4 . . ?
C41 C42 H42 107.4 . . ?
C45 C43 C42 110.1(5) . . ?
C45 C43 C44 109.3(5) . . ?
C42 C43 C44 109.2(5) . . ?
C45 C43 S9 112.3(5) . . ?
C42 C43 S9 113.5(4) . . ?
C44 C43 S9 102.2(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O32 C46 O31 123.9(7) . . ?
O32 C46 C47 119.2(7) . . ?
O31 C46 C47 116.9(6) . . ?
N10 C47 C46 106.9(6) . . ?
N10 C47 C48 110.9(6) . . ?
C46 C47 C48 112.8(6) . . ?
N10 C47 H47 108.7 . . ?
C46 C47 H47 108.7 . . ?
C48 C47 H47 108.7 . . ?
C50 C48 C49 109.2(7) . . ?
C50 C48 C47 110.5(6) . . ?
C49 C48 C47 109.4(6) . . ?
C50 C48 S10 113.5(5) . . ?
C49 C48 S10 102.0(5) . . ?
C47 C48 S10 111.9(5) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O34 C51 O33 125.0(7) . . ?
O34 C51 C52 119.0(6) . . ?
O33 C51 C52 116.1(6) . . ?
N11 C52 C53 111.3(6) . . ?
N11 C52 C51 107.0(6) . . ?
C53 C52 C51 113.1(6) . . ?
N11 C52 H52 108.4 . . ?
C53 C52 H52 108.4 . . ?
C51 C52 H52 108.4 . . ?
C54 C53 C52 111.1(6) . . ?
C54 C53 C55 108.3(6) . . ?
C52 C53 C55 110.0(6) . . ?
C54 C53 S11 112.9(5) . . ?
C52 C53 S11 111.2(5) . . ?
C55 C53 S11 103.0(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O36 C56 O35 123.1(7) . . ?
O36 C56 C57 120.9(6) . . ?
O35 C56 C57 116.0(6) . . ?
N12 C57 C56 109.5(5) . . ?
N12 C57 C58 111.5(5) . . ?
C56 C57 C58 115.4(6) . . ?
N12 C57 H57 106.6 . . ?
C56 C57 H57 106.6 . . ?
C58 C57 H57 106.6 . . ?
C59 C58 C60 109.4(6) . . ?
C59 C58 C57 111.9(6) . . ?
C60 C58 C57 109.1(6) . . ?
C59 C58 S12 112.0(5) . . ?
C60 C58 S12 102.3(5) . . ?
C57 C58 S12 111.7(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cu1 O1 Cu2 117.9(2) . . ?
Cu1 O1 Co1 95.87(19) . . ?
Cu2 O1 Co1 97.10(18) . . ?
Cu1 O1 H1 114.3 . . ?
Cu2 O1 H1 114.3 . . ?
Co1 O1 H1 114.3 . . ?
Cu3 O2 Cu1 115.5(2) . . ?
Cu3 O2 Co1 95.97(19) . . ?
Cu1 O2 Co1 96.25(19) . . ?
Cu3 O2 H2C 115.3 . . ?
Cu1 O2 H2C 115.3 . . ?
Co1 O2 H2C 115.3 . . ?
Cu2 O3 Cu3 114.7(2) . . ?
Cu2 O3 Co1 98.3(2) . . ?
Cu3 O3 Co1 94.87(19) . . ?
Cu2 O3 H3 115.3 . . ?
Cu3 O3 H3 115.3 . . ?
Co1 O3 H3 115.3 . . ?
Cu5 O4 Cu4 111.1(2) . . ?
Cu5 O4 Co1 96.29(19) . . ?
Cu4 O4 Co1 98.10(19) . . ?
Cu5 O4 H4 116.1 . . ?
Cu4 O4 H4 116.1 . . ?
Co1 O4 H4 116.1 . . ?
Cu4 O5 Cu6 113.9(2) . . ?
Cu4 O5 Co1 97.76(19) . . ?
Cu6 O5 Co1 94.95(18) . . ?
Cu4 O5 H5 115.7 . . ?
Cu6 O5 H5 115.7 . . ?
Co1 O5 H5 115.7 . . ?
Cu6 O6 Cu5 112.5(2) . . ?
Cu6 O6 Co1 97.73(19) . . ?
Cu5 O6 Co1 96.12(19) . . ?
Cu6 O6 H6 115.8 . . ?
Cu5 O6 H6 115.8 . . ?
Co1 O6 H6 115.8 . . ?
C1 O7 Cu1 116.7(4) . . ?
C6 O9 Cu4 115.0(4) . . ?
C11 O11 Cu2 114.9(5) . . ?
C16 O13 Cu5 114.9(4) . . ?
C21 O15 Cu3 115.7(5) . . ?
C26 O17 Cu6 114.4(5) . . ?
Cu7 O19 Cu8 117.2(2) . . ?
Cu7 O19 Co2 95.22(19) . . ?
Cu8 O19 Co2 95.67(19) . . ?
Cu7 O19 H19 115.1 . . ?
Cu8 O19 H19 115.1 . . ?
Co2 O19 H19 115.1 . . ?
Cu7 O20 Cu9 114.2(2) . . ?
Cu7 O20 Co2 95.63(19) . . ?
Cu9 O20 Co2 98.31(19) . . ?
Cu7 O20 H20 115.3 . . ?
Cu9 O20 H20 115.3 . . ?
Co2 O20 H20 115.3 . . ?
Cu8 O21 Cu9 113.0(2) . . ?
Cu8 O21 Co2 96.97(19) . . ?
Cu9 O21 Co2 98.75(19) . . ?
Cu8 O21 H21 115.2 . . ?
Cu9 O21 H21 115.2 . . ?
Co2 O21 H21 115.2 . . ?
Cu10 O22 Cu11 112.2(2) . . ?
Cu10 O22 Co2 96.94(19) . . ?
Cu11 O22 Co2 98.42(18) . . ?
Cu10 O22 H22A 115.5 . . ?
Cu11 O22 H22A 115.5 . . ?
Co2 O22 H22A 115.5 . . ?
Cu10 O23 Cu12 111.7(2) . . ?
Cu10 O23 Co2 97.1(2) . . ?
Cu12 O23 Co2 96.5(2) . . ?
Cu10 O23 H23 116.1 . . ?
Cu12 O23 H23 116.1 . . ?
Co2 O23 H23 116.1 . . ?
Cu12 O24 Cu11 111.3(2) . . ?
Cu12 O24 Co2 97.24(19) . . ?
Cu11 O24 Co2 98.69(19) . . ?
Cu12 O24 H24 115.7 . . ?
Cu11 O24 H24 115.7 . . ?
Co2 O24 H24 115.7 . . ?
C31 O25 Cu7 116.3(5) . . ?
C36 O27 Cu10 114.7(4) . . ?
C41 O29 Cu8 115.4(4) . . ?
C46 O31 Cu11 113.3(4) . . ?
C51 O33 Cu9 114.6(5) . . ?
C56 O35 Cu12 116.1(4) . . ?
H37A O37 H37B 104.9(5) . . ?
H38A O38 H38B 104.9(5) . . ?
H39D O39 H39E 105.0(5) . . ?
H40D O40 H40E 105.0(5) . . ?
H42A O42 H42B 105.0(5) . . ?
H41A O41 H41B 104.7(5) . . ?
H45D O45 H45E 105.0(5) . . ?
H46A O46 H46B 104.9(5) . . ?
H44D O44 H44E 104.9(5) . . ?
H47A O47 H47B 104.9(5) . . ?
H43A O43 H43B 104.8(5) . . ?
H48A O48 H48B 104.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 2.102(5) . ?
Co1 O4 2.107(5) . ?
Co1 O2 2.107(5) . ?
Co1 O3 2.114(5) . ?
Co1 O1 2.132(4) . ?
Co1 O5 2.139(4) . ?
Co2 O24 2.099(5) . ?
Co2 O23 2.103(5) . ?
Co2 O21 2.112(5) . ?
Co2 O19 2.115(5) . ?
Co2 O22 2.116(4) . ?
Co2 O20 2.124(5) . ?
Co2 Cu7 3.0243(12) . ?
Cu1 O7 1.930(5) . ?
Cu1 O1 1.959(4) . ?
Cu1 O2 1.973(5) . ?
Cu1 N1 2.002(5) . ?
Cu1 Br1 2.8760(11) . ?
Cu2 O3 1.954(5) . ?
Cu2 O11 1.974(5) . ?
Cu2 O1 1.975(4) . ?
Cu2 N3 1.986(6) . ?
Cu3 O15 1.936(5) . ?
Cu3 O2 1.971(5) . ?
Cu3 N5 2.000(6) . ?
Cu3 O3 2.000(5) . ?
Cu3 Br1 2.8326(11) . ?
Cu4 O5 1.967(4) . ?
Cu4 O9 1.977(5) . ?
Cu4 N2 1.984(6) . ?
Cu4 O4 1.991(4) . ?
Cu4 Br2 2.7893(10) . ?
Cu5 O13 1.941(5) . ?
Cu5 O4 1.973(4) . ?
Cu5 O6 1.984(5) . ?
Cu5 N4 1.997(6) . ?
Cu5 Br2 2.7915(10) . ?
Cu6 O6 1.954(5) . ?
Cu6 O17 1.966(5) . ?
Cu6 N6 1.981(5) . ?
Cu6 O5 2.005(5) . ?
Cu6 Br2 2.8352(10) . ?
Cu7 O25 1.942(5) . ?
Cu7 O20 1.955(5) . ?
Cu7 O19 1.977(4) . ?
Cu7 N7 1.995(6) . ?
Cu7 Br3 2.8559(11) . ?
Cu8 O29 1.941(5) . ?
Cu8 O21 1.960(4) . ?
Cu8 N9 1.983(5) . ?
Cu8 O19 1.999(5) . ?
Cu8 Br3 2.8649(11) . ?
Cu9 O33 1.964(5) . ?
Cu9 O21 1.971(4) . ?
Cu9 O20 1.972(5) . ?
Cu9 N11 1.999(6) . ?
Cu9 Br3 2.8872(11) . ?
Cu10 O27 1.952(5) . ?
Cu10 O22 1.969(4) . ?
Cu10 O23 1.976(5) . ?
Cu10 N8 1.990(6) . ?
Cu10 Br4 2.8236(10) . ?
Cu11 O31 1.972(5) . ?
Cu11 O22 1.976(4) . ?
Cu11 O24 1.985(5) . ?
Cu11 N10 1.986(6) . ?
Cu11 Br4 2.8021(10) . ?
Cu12 O35 1.931(5) . ?
Cu12 O24 1.962(5) . ?
Cu12 O23 1.982(5) . ?
Cu12 N12 1.995(6) . ?
Cu12 Br4 2.7593(10) . ?
S1 C3 1.879(7) . ?
S1 S2 2.050(3) . ?
S2 C8 1.868(7) . ?
S3 C13 1.880(7) . ?
S3 S4 2.044(3) . ?
S4 C18 1.868(7) . ?
S5 C23 1.871(7) . ?
S5 S6 2.049(3) . ?
S6 C28 1.882(7) . ?
S7 C33 1.867(7) . ?
S7 S8 2.051(3) . ?
S8 C38 1.876(7) . ?
S9 C43 1.865(7) . ?
S9 S10 2.046(3) . ?
S10 C48 1.868(7) . ?
S11 C53 1.878(7) . ?
S11 S12 2.045(3) . ?
S12 C58 1.869(7) . ?
N1 C2 1.482(8) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 C7 1.468(8) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N3 C12 1.499(9) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N4 C17 1.500(9) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N5 C22 1.486(9) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N6 C27 1.501(9) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N7 C32 1.495(9) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N8 C37 1.494(9) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N9 C42 1.503(8) . ?
N9 H9D 0.9100 . ?
N9 H9E 0.9100 . ?
N10 C47 1.485(9) . ?
N10 H10D 0.9100 . ?
N10 H10E 0.9100 . ?
N11 C52 1.488(9) . ?
N11 H11A 0.9100 . ?
N11 H11B 0.9100 . ?
N12 C57 1.487(8) . ?
N12 H12A 0.9100 . ?
N12 H12B 0.9100 . ?
C1 O8 1.229(8) . ?
C1 O7 1.292(8) . ?
C1 C2 1.574(10) . ?
C2 C3 1.556(9) . ?
C2 H2 1.0000 . ?
C3 C5 1.512(9) . ?
C3 C4 1.527(10) . ?
C4 H4C 0.9800 . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C6 O10 1.241(8) . ?
C6 O9 1.272(8) . ?
C6 C7 1.560(9) . ?
C7 C8 1.560(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.550(10) . ?
C8 C10 1.566(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O12 1.226(8) . ?
C11 O11 1.287(9) . ?
C11 C12 1.551(11) . ?
C12 C13 1.549(10) . ?
C12 H12 1.0000 . ?
C13 C15 1.536(11) . ?
C13 C14 1.567(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O14 1.240(9) . ?
C16 O13 1.296(8) . ?
C16 C17 1.551(10) . ?
C17 C18 1.554(10) . ?
C17 H17 1.0000 . ?
C18 C20 1.516(10) . ?
C18 C19 1.544(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O16 1.244(9) . ?
C21 O15 1.266(9) . ?
C21 C22 1.563(11) . ?
C22 C23 1.560(11) . ?
C22 H22 1.0000 . ?
C23 C24 1.527(10) . ?
C23 C25 1.580(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O18 1.248(8) . ?
C26 O17 1.283(8) . ?
C26 C27 1.525(10) . ?
C27 C28 1.543(10) . ?
C27 H27 1.0000 . ?
C28 C30 1.512(10) . ?
C28 C29 1.563(11) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O26 1.230(9) . ?
C31 O25 1.283(8) . ?
C31 C32 1.548(10) . ?
C32 C33 1.564(10) . ?
C32 H32 1.0000 . ?
C33 C35 1.510(10) . ?
C33 C34 1.562(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O28 1.225(8) . ?
C36 O27 1.299(8) . ?
C36 C37 1.549(10) . ?
C37 C38 1.558(10) . ?
C37 H37 1.0000 . ?
C38 C39 1.533(11) . ?
C38 C40 1.553(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O30 1.248(8) . ?
C41 O29 1.269(8) . ?
C41 C42 1.556(9) . ?
C42 C43 1.536(9) . ?
C42 H42 1.0000 . ?
C43 C45 1.530(9) . ?
C43 C44 1.555(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O32 1.234(9) . ?
C46 O31 1.296(9) . ?
C46 C47 1.533(10) . ?
C47 C48 1.572(10) . ?
C47 H47 1.0000 . ?
C48 C50 1.509(11) . ?
C48 C49 1.551(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 O34 1.249(9) . ?
C51 O33 1.273(8) . ?
C51 C52 1.555(10) . ?
C52 C53 1.542(10) . ?
C52 H52 1.0000 . ?
C53 C54 1.527(10) . ?
C53 C55 1.551(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 O36 1.231(9) . ?
C56 O35 1.293(8) . ?
C56 C57 1.532(10) . ?
C57 C58 1.565(10) . ?
C57 H57 1.0000 . ?
C58 C59 1.524(9) . ?
C58 C60 1.539(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O1 H1 1.0000 . ?
O2 H2C 1.0000 . ?
O3 H3 1.0000 . ?
O4 H4 1.0000 . ?
O5 H5 1.0000 . ?
O6 H6 1.0000 . ?
O19 H19 1.0000 . ?
O20 H20 1.0000 . ?
O21 H21 1.0000 . ?
O22 H22A 1.0000 . ?
O23 H23 1.0000 . ?
O24 H24 1.0000 . ?
O37 H37A 0.870(3) . ?
O37 H37B 0.871(3) . ?
O38 H38A 0.871(3) . ?
O38 H38B 0.870(3) . ?
O39 H39D 0.870(3) . ?
O39 H39E 0.870(3) . ?
O40 H40D 0.870(3) . ?
O40 H40E 0.870(3) . ?
O42 H42A 0.870(3) . ?
O42 H42B 0.870(3) . ?
O41 H41A 0.870(3) . ?
O41 H41B 0.874(3) . ?
O45 H45D 0.870(3) . ?
O45 H45E 0.870(3) . ?
O46 H46A 0.870(3) . ?
O46 H46B 0.870(3) . ?
O44 H44D 0.870(3) . ?
O44 H44E 0.870(3) . ?
O47 H47A 0.870(3) . ?
O47 H47B 0.870(3) . ?
O43 H43A 0.871(3) . ?
O43 H43B 0.871(3) . ?
O48 H48A 0.870(3) . ?
O48 H48B 0.871(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1B O37 0.91 2.27 3.016(8) 138.6 1_455 yes
N2 H2A O38 0.91 2.18 2.939(8) 141.0 . yes
N2 H2B O30 0.91 2.13 2.968(7) 153.2 2 yes
N3 H3A O42 0.91 2.31 3.010(8) 134.1 . yes
N4 H4A O44 0.91 2.18 3.036(8) 156.0 . yes
N4 H4B O34 0.91 2.21 2.907(7) 133.4 2_655 yes
N5 H5A O48 0.91 2.24 3.091(10) 156.4 . yes
N6 H6B O26 0.91 2.15 2.952(7) 146.4 2_665 yes
N7 H7A O47 0.91 2.43 3.265(9) 152.0 . yes
N8 H8A O41 0.91 2.29 3.138(8) 154.6 . yes
N8 H8B O16 0.91 2.12 2.878(8) 140.1 . yes
N9 H9D O45 0.91 2.14 2.993(8) 155.8 . yes
N9 H9E O38 0.91 2.35 3.041(8) 133.2 3_554 yes
N10 H10D O37 0.91 2.23 2.967(8) 137.9 . yes
N10 H10E O8 0.91 2.15 2.981(7) 152.2 1_655 yes
N12 H12A O46 0.91 2.26 3.096(9) 153.3 . yes
N12 H12B O12 0.91 2.11 2.919(7) 148.2 1_665 yes
C5 H5C O8 0.98 2.41 3.031(9) 120.5 . yes
C5 H5E Br4 0.98 2.91 3.843(7) 159.0 1_455 yes
C10 H10A O10 0.98 2.51 3.051(10) 114.3 . yes
C15 H15C O12 0.98 2.48 3.061(12) 117.9 . yes
C15 H15B Br4 0.98 2.75 3.673(8) 157.7 1_445 yes
C19 H19A O14 0.98 2.38 2.940(11) 115.8 . yes
C24 H24C O16 0.98 2.38 2.946(11) 115.8 . yes
C30 H30C O18 0.98 2.45 3.023(10) 116.6 . yes
C35 H35A O26 0.98 2.38 2.966(9) 117.7 . yes
C37 H37 O16 1.00 2.50 3.150(9) 122.0 . yes
C40 H40A O28 0.98 2.39 2.972(10) 117.1 . yes
C44 H44A O45 0.98 2.50 3.476(9) 171.6 . yes
C45 H45B Br2 0.98 2.85 3.783(7) 160.2 3_554 yes
C45 H45C O30 0.98 2.41 3.002(8) 118.7 . yes
C50 H50A O32 0.98 2.48 3.053(10) 116.8 . yes
C54 H54B Br2 0.98 2.77 3.714(7) 161.3 3_664 yes
C54 H54C O34 0.98 2.42 3.013(9) 118.8 . yes
C59 H59A O36 0.98 2.38 2.924(9) 114.1 . yes
O1 H1 O39 1.00 1.88 2.869(7) 167.7 . yes
O2 H2C O43 1.00 1.84 2.823(8) 165.4 . yes
O3 H3 O48 1.00 2.04 2.867(9) 138.7 . yes
O4 H4 O39 1.00 1.96 2.927(7) 162.0 . yes
O5 H5 O43 1.00 1.99 2.948(8) 159.1 . yes
O6 H6 O44 1.00 1.92 2.819(8) 147.4 . yes
O19 H19 O45 1.00 2.58 3.190(7) 119.2 . yes
O20 H20 O47 1.00 1.76 2.722(7) 159.6 . yes
O21 H21 O40 1.00 1.85 2.825(7) 163.8 . yes
O22 H22A O41 1.00 1.87 2.766(7) 147.1 . yes
O23 H23 O46 1.00 2.06 2.890(7) 138.8 . yes
O24 H24 O40 1.00 1.92 2.881(7) 160.1 . yes
O37 H37B O35 0.871(3) 1.937(10) 2.803(6) 173(7) . yes
O38 H38A O13 0.871(3) 1.925(10) 2.774(7) 165(4) . yes
O42 H42A O7 0.870(3) 1.918(8) 2.786(7) 176(6) . yes
O41 H41B O31 0.874(3) 2.278(13) 2.934(7) 131.8(13) . yes
O45 H45D O25 0.870(3) 1.934(12) 2.788(7) 167(6) . yes
O46 H46B O27 0.870(3) 2.08(3) 2.804(7) 140(3) . yes
O48 H48B O11 0.871(3) 2.034(13) 2.775(9) 142.2(16) . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C2 C3 91.4(6) . . . . ?
Cu1 N1 C2 C1 -34.3(6) . . . . ?
O8 C1 C2 N1 -158.4(6) . . . . ?
O7 C1 C2 N1 20.2(7) . . . . ?
O8 C1 C2 C3 75.3(8) . . . . ?
O7 C1 C2 C3 -106.1(7) . . . . ?
N1 C2 C3 C5 -178.4(5) . . . . ?
C1 C2 C3 C5 -56.6(7) . . . . ?
N1 C2 C3 C4 60.0(8) . . . . ?
C1 C2 C3 C4 -178.2(6) . . . . ?
N1 C2 C3 S1 -52.3(7) . . . . ?
C1 C2 C3 S1 69.5(6) . . . . ?
S2 S1 C3 C5 48.0(5) . . . . ?
S2 S1 C3 C4 166.0(4) . . . . ?
S2 S1 C3 C2 -76.9(5) . . . . ?
Cu4 N2 C7 C8 88.6(5) . . . . ?
Cu4 N2 C7 C6 -35.7(5) . . . . ?
O10 C6 C7 N2 -154.7(6) . . . . ?
O9 C6 C7 N2 25.6(8) . . . . ?
O10 C6 C7 C8 81.2(8) . . . . ?
O9 C6 C7 C8 -98.5(7) . . . . ?
N2 C7 C8 C9 66.6(7) . . . . ?
C6 C7 C8 C9 -172.3(6) . . . . ?
N2 C7 C8 C10 -173.6(6) . . . . ?
C6 C7 C8 C10 -52.5(8) . . . . ?
N2 C7 C8 S2 -46.1(7) . . . . ?
C6 C7 C8 S2 75.0(6) . . . . ?
S1 S2 C8 C9 160.6(4) . . . . ?
S1 S2 C8 C7 -82.3(5) . . . . ?
S1 S2 C8 C10 44.6(5) . . . . ?
Cu2 N3 C12 C13 88.3(6) . . . . ?
Cu2 N3 C12 C11 -36.6(6) . . . . ?
O12 C11 C12 N3 -158.0(6) . . . . ?
O11 C11 C12 N3 23.8(8) . . . . ?
O12 C11 C12 C13 78.4(8) . . . . ?
O11 C11 C12 C13 -99.9(7) . . . . ?
N3 C12 C13 C15 -179.5(6) . . . . ?
C11 C12 C13 C15 -58.3(8) . . . . ?
N3 C12 C13 C14 58.4(8) . . . . ?
C11 C12 C13 C14 179.6(6) . . . . ?
N3 C12 C13 S3 -54.4(7) . . . . ?
C11 C12 C13 S3 66.8(7) . . . . ?
S4 S3 C13 C15 39.4(6) . . . . ?
S4 S3 C13 C12 -84.8(5) . . . . ?
S4 S3 C13 C14 157.4(4) . . . . ?
Cu5 N4 C17 C16 -22.5(6) . . . . ?
Cu5 N4 C17 C18 105.5(5) . . . . ?
O14 C16 C17 N4 -167.5(7) . . . . ?
O13 C16 C17 N4 11.7(8) . . . . ?
O14 C16 C17 C18 67.7(9) . . . . ?
O13 C16 C17 C18 -113.2(7) . . . . ?
N4 C17 C18 C20 67.5(7) . . . . ?
C16 C17 C18 C20 -168.6(6) . . . . ?
N4 C17 C18 C19 -174.0(5) . . . . ?
C16 C17 C18 C19 -50.1(8) . . . . ?
N4 C17 C18 S4 -48.1(7) . . . . ?
C16 C17 C18 S4 75.8(7) . . . . ?
S3 S4 C18 C20 170.6(4) . . . . ?
S3 S4 C18 C19 54.2(6) . . . . ?
S3 S4 C18 C17 -70.6(5) . . . . ?
Cu3 N5 C22 C23 98.0(6) . . . . ?
Cu3 N5 C22 C21 -28.4(6) . . . . ?
O16 C21 C22 N5 -161.5(6) . . . . ?
O15 C21 C22 N5 18.8(8) . . . . ?
O16 C21 C22 C23 72.9(8) . . . . ?
O15 C21 C22 C23 -106.7(7) . . . . ?
N5 C22 C23 C24 -175.3(6) . . . . ?
C21 C22 C23 C24 -52.1(8) . . . . ?
N5 C22 C23 C25 65.4(8) . . . . ?
C21 C22 C23 C25 -171.4(6) . . . . ?
N5 C22 C23 S5 -48.1(7) . . . . ?
C21 C22 C23 S5 75.0(7) . . . . ?
S6 S5 C23 C24 48.2(6) . . . . ?
S6 S5 C23 C22 -77.9(5) . . . . ?
S6 S5 C23 C25 165.7(4) . . . . ?
Cu6 N6 C27 C26 -35.4(6) . . . . ?
Cu6 N6 C27 C28 89.7(6) . . . . ?
O18 C26 C27 N6 -157.2(6) . . . . ?
O17 C26 C27 N6 22.0(8) . . . . ?
O18 C26 C27 C28 78.7(8) . . . . ?
O17 C26 C27 C28 -102.1(7) . . . . ?
N6 C27 C28 C30 -177.1(6) . . . . ?
C26 C27 C28 C30 -56.0(8) . . . . ?
N6 C27 C28 C29 61.0(7) . . . . ?
C26 C27 C28 C29 -177.9(6) . . . . ?
N6 C27 C28 S6 -50.8(7) . . . . ?
C26 C27 C28 S6 70.3(7) . . . . ?
S5 S6 C28 C30 42.8(6) . . . . ?
S5 S6 C28 C27 -82.4(5) . . . . ?
S5 S6 C28 C29 160.9(4) . . . . ?
Cu7 N7 C32 C31 -27.0(6) . . . . ?
Cu7 N7 C32 C33 98.5(5) . . . . ?
O26 C31 C32 N7 -161.9(6) . . . . ?
O25 C31 C32 N7 17.3(8) . . . . ?
O26 C31 C32 C33 73.1(8) . . . . ?
O25 C31 C32 C33 -107.8(7) . . . . ?
N7 C32 C33 C35 -176.8(6) . . . . ?
C31 C32 C33 C35 -53.7(8) . . . . ?
N7 C32 C33 C34 62.1(7) . . . . ?
C31 C32 C33 C34 -174.8(6) . . . . ?
N7 C32 C33 S7 -50.2(7) . . . . ?
C31 C32 C33 S7 72.9(6) . . . . ?
S8 S7 C33 C35 45.3(6) . . . . ?
S8 S7 C33 C34 162.9(4) . . . . ?
S8 S7 C33 C32 -80.7(5) . . . . ?
Cu10 N8 C37 C36 -27.5(6) . . . . ?
Cu10 N8 C37 C38 99.3(6) . . . . ?
O28 C36 C37 N8 -162.8(6) . . . . ?
O27 C36 C37 N8 14.9(8) . . . . ?
O28 C36 C37 C38 72.0(8) . . . . ?
O27 C36 C37 C38 -110.3(7) . . . . ?
N8 C37 C38 C39 62.2(7) . . . . ?
C36 C37 C38 C39 -174.3(6) . . . . ?
N8 C37 C38 C40 -177.0(6) . . . . ?
C36 C37 C38 C40 -53.5(8) . . . . ?
N8 C37 C38 S8 -51.2(7) . . . . ?
C36 C37 C38 S8 72.2(6) . . . . ?
S7 S8 C38 C39 168.5(4) . . . . ?
S7 S8 C38 C40 50.1(6) . . . . ?
S7 S8 C38 C37 -74.4(5) . . . . ?
Cu8 N9 C42 C43 94.7(5) . . . . ?
Cu8 N9 C42 C41 -32.4(6) . . . . ?
O30 C41 C42 N9 -160.7(6) . . . . ?
O29 C41 C42 N9 18.7(8) . . . . ?
O30 C41 C42 C43 73.2(8) . . . . ?
O29 C41 C42 C43 -107.4(7) . . . . ?
N9 C42 C43 C45 -179.1(5) . . . . ?
C41 C42 C43 C45 -56.9(7) . . . . ?
N9 C42 C43 C44 60.9(7) . . . . ?
C41 C42 C43 C44 -176.9(5) . . . . ?
N9 C42 C43 S9 -52.4(7) . . . . ?
C41 C42 C43 S9 69.8(6) . . . . ?
S10 S9 C43 C45 51.4(5) . . . . ?
S10 S9 C43 C42 -74.3(5) . . . . ?
S10 S9 C43 C44 168.3(4) . . . . ?
Cu11 N10 C47 C46 -36.6(6) . . . . ?
Cu11 N10 C47 C48 86.7(6) . . . . ?
O32 C46 C47 N10 -156.3(6) . . . . ?
O31 C46 C47 N10 23.4(8) . . . . ?
O32 C46 C47 C48 81.6(8) . . . . ?
O31 C46 C47 C48 -98.7(7) . . . . ?
N10 C47 C48 C50 -176.3(6) . . . . ?
C46 C47 C48 C50 -56.5(8) . . . . ?
N10 C47 C48 C49 63.5(8) . . . . ?
C46 C47 C48 C49 -176.7(6) . . . . ?
N10 C47 C48 S10 -48.8(7) . . . . ?
C46 C47 C48 S10 71.0(7) . . . . ?
S9 S10 C48 C50 39.9(6) . . . . ?
S9 S10 C48 C49 157.1(4) . . . . ?
S9 S10 C48 C47 -86.0(5) . . . . ?
Cu9 N11 C52 C53 88.3(6) . . . . ?
Cu9 N11 C52 C51 -35.8(6) . . . . ?
O34 C51 C52 N11 -161.7(6) . . . . ?
O33 C51 C52 N11 19.2(8) . . . . ?
O34 C51 C52 C53 75.4(8) . . . . ?
O33 C51 C52 C53 -103.8(7) . . . . ?
N11 C52 C53 C54 -179.2(6) . . . . ?
C51 C52 C53 C54 -58.7(7) . . . . ?
N11 C52 C53 C55 60.9(7) . . . . ?
C51 C52 C53 C55 -178.6(6) . . . . ?
N11 C52 C53 S11 -52.6(7) . . . . ?
C51 C52 C53 S11 67.9(6) . . . . ?
S12 S11 C53 C54 32.3(6) . . . . ?
S12 S11 C53 C52 -93.3(5) . . . . ?
S12 S11 C53 C55 148.9(5) . . . . ?
Cu12 N12 C57 C56 -23.3(6) . . . . ?
Cu12 N12 C57 C58 105.6(5) . . . . ?
O36 C56 C57 N12 -166.3(6) . . . . ?
O35 C56 C57 N12 11.3(8) . . . . ?
O36 C56 C57 C58 66.9(9) . . . . ?
O35 C56 C57 C58 -115.5(7) . . . . ?
N12 C57 C58 C59 -172.1(6) . . . . ?
C56 C57 C58 C59 -46.3(8) . . . . ?
N12 C57 C58 C60 66.7(7) . . . . ?
C56 C57 C58 C60 -167.5(6) . . . . ?
N12 C57 C58 S12 -45.6(7) . . . . ?
C56 C57 C58 S12 80.2(6) . . . . ?
S11 S12 C58 C59 54.7(5) . . . . ?
S11 S12 C58 C60 171.7(4) . . . . ?
S11 S12 C58 C57 -71.7(5) . . . . ?
O8 C1 O7 Cu1 -176.3(5) . . . . ?
C2 C1 O7 Cu1 5.2(7) . . . . ?
O10 C6 O9 Cu4 178.4(6) . . . . ?
C7 C6 O9 Cu4 -1.9(7) . . . . ?
O12 C11 O11 Cu2 -176.4(6) . . . . ?
C12 C11 O11 Cu2 1.8(8) . . . . ?
O14 C16 O13 Cu5 -174.8(6) . . . . ?
C17 C16 O13 Cu5 6.0(8) . . . . ?
O16 C21 O15 Cu3 -178.0(6) . . . . ?
C22 C21 O15 Cu3 1.6(8) . . . . ?
O18 C26 O17 Cu6 -177.7(6) . . . . ?
C27 C26 O17 Cu6 3.2(8) . . . . ?
O26 C31 O25 Cu7 -178.8(5) . . . . ?
C32 C31 O25 Cu7 2.1(7) . . . . ?
O28 C36 O27 Cu10 -176.2(5) . . . . ?
C37 C36 O27 Cu10 6.2(7) . . . . ?
O30 C41 O29 Cu8 -175.2(5) . . . . ?
C42 C41 O29 Cu8 5.4(7) . . . . ?
O32 C46 O31 Cu11 -177.8(5) . . . . ?
C47 C46 O31 Cu11 2.6(7) . . . . ?
O34 C51 O33 Cu9 -170.6(5) . . . . ?
C52 C51 O33 Cu9 8.5(7) . . . . ?
O36 C56 O35 Cu12 -175.0(6) . . . . ?
C57 C56 O35 Cu12 7.5(8) . . . . ?
