#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:03:23 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268734 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707813.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_7707813
loop_
_publ_author_name
'Zhou, Zi-Yao'
'Ge, Chen-Yi'
'Jiang, Miao'
'Hou, Jin-Le'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Copper-bipyridine grid frameworks incorporating redox-active
 tetrathiafulvalene: structures and supercapacitance
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              11091
_journal_page_last               11098
_journal_paper_doi               10.1039/D1DT01805A
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C45 H44 Cu N4 O12 S12'
_chemical_formula_weight         1281.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-05-27 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.326(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4066(7)
_cell_length_b                   26.390(2)
_cell_length_c                   24.841(2)
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    192(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.26
_cell_volume                     5495.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      192(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            139857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.255
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       rod
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0343P)²+9.6696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8701
_reflns_number_total             12591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01805a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7707811--7707813.cif.'
_cod_original_cell_volume        5495.4(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7707813
_shelx_shelxl_version_number     2016/6
_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   0.973
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Cu1 Cu 0.36639(4) 0.74294(2) 0.75725(2) 0.01514(9) Uani 1 1 d . . . . .
S1 S 0.83928(12) 0.98836(3) 0.82511(4) 0.0384(2) Uani 1 1 d . . . . .
S2 S 0.71316(14) 1.08671(4) 0.85906(4) 0.0462(3) Uani 1 1 d . . . . .
S3 S 0.8627(2) 0.95041(5) 0.95102(5) 0.0773(4) Uani 1 1 d . . . . .
S4 S 0.7317(2) 1.04920(5) 0.98201(5) 0.0816(5) Uani 1 1 d . . . . .
S5 S 0.8557(2) 0.90694(6) 1.06277(5) 0.0869(5) Uani 1 1 d . . . . .
S6 S 0.7046(3) 1.01663(7) 1.09714(5) 0.1039(6) Uani 1 1 d . . . . .
S7 S 0.47633(11) 0.61267(3) 0.94062(3) 0.0319(2) Uani 1 1 d . . . . .
S8 S 0.38183(11) 0.61185(3) 1.05290(3) 0.0307(2) Uani 1 1 d . . . . .
S9 S 0.33464(12) 0.50260(3) 0.91912(3) 0.0357(2) Uani 1 1 d . . . . .
S10 S 0.22891(11) 0.49757(3) 1.03004(3) 0.0326(2) Uani 1 1 d . . . . .
S11 S 0.20046(10) 0.40101(3) 0.88783(3) 0.02864(19) Uani 1 1 d . . . . .
S12 S 0.07475(11) 0.39446(3) 1.00904(3) 0.0312(2) Uani 1 1 d . . . . .
O1 O 0.8205(3) 0.96337(9) 0.71728(11) 0.0397(6) Uani 1 1 d . . . . .
O2 O 0.6892(4) 1.02830(12) 0.67959(11) 0.0608(9) Uani 1 1 d . . . . .
O3 O 0.5893(4) 1.10940(11) 0.70713(11) 0.0592(9) Uani 1 1 d . . . . .
O4 O 0.5946(3) 1.15483(8) 0.78221(11) 0.0374(6) Uani 1 1 d . . . . .
O5 O 0.6493(3) 0.69220(9) 0.90408(9) 0.0311(5) Uani 1 1 d . . . . .
O6 O 0.6623(3) 0.74512(9) 0.97345(10) 0.0342(6) Uani 1 1 d . . . . .
O7 O 0.5680(3) 0.74718(8) 1.06312(10) 0.0326(6) Uani 1 1 d . . . . .
O8 O 0.4693(3) 0.69418(8) 1.12065(9) 0.0308(5) Uani 1 1 d . . . . .
O9 O 0.0877(3) 0.74174(10) 0.70730(10) 0.0273(5) Uani 1 1 d . . . . .
O10 O 0.6286(3) 0.73889(10) 0.80349(10) 0.0260(5) Uani 1 1 d . . . . .
O11 O 0.8296(3) 0.85919(12) 0.70404(12) 0.0369(6) Uani 1 1 d . . . . .
O12 O 0.8653(3) 0.80917(10) 0.79988(11) 0.0432(7) Uani 1 1 d . . . . .
H12 H 0.858548 0.826748 0.771614 0.065 Uiso 1 1 calc R U . . .
N1 N 0.3600(3) 0.66642(8) 0.75423(9) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.1453(3) 0.31937(8) 0.74115(9) 0.0147(5) Uani 1 1 d . . . . .
N3 N 0.4648(3) 0.74582(8) 0.68534(9) 0.0159(5) Uani 1 1 d . . . . .
N4 N 0.7677(3) 0.75742(9) 0.32968(9) 0.0159(5) Uani 1 1 d . . . . .
C1 C 0.7508(4) 1.02769(11) 0.77498(13) 0.0241(7) Uani 1 1 d . . . . .
C2 C 0.6943(4) 1.07284(12) 0.79042(13) 0.0250(7) Uani 1 1 d . . . . .
C3 C 0.7824(5) 1.02613(14) 0.87833(15) 0.0427(10) Uani 1 1 d . . . . .
C4 C 0.7900(6) 1.01025(16) 0.92985(17) 0.0591(13) Uani 1 1 d . . . . .
C5 C 0.8059(8) 0.95687(19) 1.01724(18) 0.0742(16) Uani 1 1 d . . . . .
C6 C 0.7475(7) 1.00128(19) 1.03158(17) 0.0712(15) Uani 1 1 d . . . . .
C7 C 0.7046(11) 0.8641(3) 1.0424(3) 0.147(4) Uani 1 1 d . . . . .
H7A H 0.601259 0.881431 1.040470 0.220 Uiso 1 1 calc R U . . .
H7B H 0.703858 0.836263 1.068566 0.220 Uiso 1 1 calc R U . . .
H7C H 0.723784 0.850410 1.006792 0.220 Uiso 1 1 calc R U . . .
C8 C 0.5883(11) 1.0710(3) 1.0878(2) 0.155(4) Uani 1 1 d . . . . .
H8A H 0.656850 1.099908 1.080697 0.232 Uiso 1 1 calc R U . . .
H8B H 0.532906 1.077611 1.120426 0.232 Uiso 1 1 calc R U . . .
H8C H 0.509704 1.066101 1.057070 0.232 Uiso 1 1 calc R U . . .
C9 C 0.7552(4) 1.00479(13) 0.71997(14) 0.0318(8) Uani 1 1 d . . . . .
C10 C 0.6215(4) 1.11589(13) 0.75733(15) 0.0316(8) Uani 1 1 d . . . . .
C11 C 0.5290(3) 0.66521(11) 0.98075(12) 0.0189(6) Uani 1 1 d . . . . .
C12 C 0.4851(3) 0.66487(11) 1.03184(12) 0.0194(6) Uani 1 1 d . . . . .
C13 C 0.3864(4) 0.57898(12) 0.99139(13) 0.0274(7) Uani 1 1 d . . . . .
C14 C 0.3257(4) 0.53280(12) 0.98184(13) 0.0284(7) Uani 1 1 d . . . . .
C15 C 0.2359(4) 0.44753(11) 0.93734(13) 0.0246(7) Uani 1 1 d . . . . .
C16 C 0.1864(4) 0.44542(11) 0.98760(12) 0.0239(7) Uani 1 1 d . . . . .
C17 C -0.0085(5) 0.41227(17) 0.86962(16) 0.0485(10) Uani 1 1 d . . . . .
H17A H -0.068510 0.409276 0.901800 0.073 Uiso 1 1 calc R U . . .
H17B H -0.048021 0.387234 0.842706 0.073 Uiso 1 1 calc R U . . .
H17C H -0.022432 0.446410 0.854477 0.073 Uiso 1 1 calc R U . . .
C18 C 0.0477(5) 0.41070(15) 1.07758(14) 0.0466(10) Uani 1 1 d . . . . .
H18A H 0.149416 0.407260 1.099277 0.070 Uiso 1 1 calc R U . . .
H18B H -0.031374 0.387975 1.091724 0.070 Uiso 1 1 calc R U . . .
H18C H 0.010225 0.445788 1.079328 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6199(4) 0.70321(12) 0.95052(12) 0.0229(7) Uani 1 1 d . . . . .
C20 C 0.5095(4) 0.70449(11) 1.07529(13) 0.0219(7) Uani 1 1 d . . . . .
C21 C 0.4239(4) 0.63802(11) 0.79562(12) 0.0231(7) Uani 1 1 d . . . . .
H21 H 0.479553 0.654637 0.825291 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4118(4) 0.58614(11) 0.79664(12) 0.0244(7) Uani 1 1 d . . . . .
H22 H 0.462125 0.567478 0.825862 0.029 Uiso 1 1 calc R U . . .
C23 C 0.3260(4) 0.56114(11) 0.75496(12) 0.0196(6) Uani 1 1 d . . . . .
C24 C 0.2636(4) 0.58994(11) 0.71165(12) 0.0228(7) Uani 1 1 d . . . . .
H24 H 0.207524 0.574081 0.681569 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2837(4) 0.64167(11) 0.71267(12) 0.0209(6) Uani 1 1 d . . . . .
H25 H 0.241478 0.660831 0.682508 0.025 Uiso 1 1 calc R U . . .
C26 C 0.0149(4) 0.34857(11) 0.73655(14) 0.0248(7) Uani 1 1 d . . . . .
H26 H -0.086869 0.332825 0.735713 0.030 Uiso 1 1 calc R U . . .
C27 C 0.0226(4) 0.40063(11) 0.73296(14) 0.0263(7) Uani 1 1 d . . . . .
H27 H -0.072968 0.419873 0.728351 0.032 Uiso 1 1 calc R U . . .
C28 C 0.1688(3) 0.42501(11) 0.73604(11) 0.0179(6) Uani 1 1 d . . . . .
C29 C 0.3032(4) 0.39436(11) 0.74108(13) 0.0244(7) Uani 1 1 d . . . . .
H29 H 0.406535 0.409132 0.743191 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2867(4) 0.34269(11) 0.74300(13) 0.0226(7) Uani 1 1 d . . . . .
H30 H 0.380485 0.322481 0.745773 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3054(4) 0.50579(11) 0.75716(12) 0.0219(7) Uani 1 1 d . . . . .
H31 H 0.386733 0.486798 0.776599 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1825(4) 0.48039(11) 0.73420(12) 0.0225(7) Uani 1 1 d . . . . .
H32 H 0.098780 0.499012 0.715543 0.027 Uiso 1 1 calc R U . . .
C33 C 0.5993(4) 0.72043(11) 0.67701(12) 0.0214(7) Uani 1 1 d . . . . .
H33 H 0.652105 0.702347 0.706215 0.026 Uiso 1 1 calc R U . . .
C34 C 0.6631(4) 0.71974(12) 0.62759(12) 0.0238(7) Uani 1 1 d . . . . .
H34 H 0.759363 0.701829 0.623379 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5871(3) 0.74517(11) 0.58370(11) 0.0189(6) Uani 1 1 d . . . . .
C36 C 0.4513(4) 0.77267(12) 0.59330(12) 0.0226(7) Uani 1 1 d . . . . .
H36 H 0.397625 0.791746 0.565030 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3946(4) 0.77224(11) 0.64376(11) 0.0201(6) Uani 1 1 d . . . . .
H37 H 0.301831 0.791428 0.649533 0.024 Uiso 1 1 calc R U . . .
C38 C 0.6297(4) 0.78080(11) 0.33802(11) 0.0193(6) Uani 1 1 d . . . . .
H38 H 0.575101 0.798344 0.308782 0.023 Uiso 1 1 calc R U . . .
C39 C 0.5641(4) 0.78040(12) 0.38719(12) 0.0217(7) Uani 1 1 d . . . . .
H39 H 0.464626 0.796609 0.390967 0.026 Uiso 1 1 calc R U . . .
C40 C 0.6433(3) 0.75624(11) 0.43149(11) 0.0189(6) Uani 1 1 d . . . . .
C41 C 0.7847(4) 0.73095(11) 0.42206(12) 0.0213(7) Uani 1 1 d . . . . .
H41 H 0.841328 0.712823 0.450446 0.026 Uiso 1 1 calc R U . . .
C42 C 0.8413(4) 0.73237(11) 0.37176(11) 0.0207(7) Uani 1 1 d . . . . .
H42 H 0.937397 0.714799 0.366304 0.025 Uiso 1 1 calc R U . . .
C43 C 0.6514(4) 0.74208(12) 0.53046(12) 0.0229(7) Uani 1 1 d . . . . .
H43 H 0.754029 0.727365 0.528827 0.027 Uiso 1 1 calc R U . . .
C44 C 0.5781(4) 0.75812(12) 0.48450(12) 0.0239(7) Uani 1 1 d . . . . .
H44 H 0.474348 0.772047 0.486065 0.029 Uiso 1 1 calc R U . . .
C45 C 0.8762(6) 0.84193(18) 0.8462(2) 0.0647(13) Uani 1 1 d . . . . .
H45A H 0.848926 0.822862 0.878067 0.097 Uiso 1 1 calc R U . . .
H45B H 0.801878 0.870309 0.840022 0.097 Uiso 1 1 calc R U . . .
H45C H 0.985289 0.854974 0.852068 0.097 Uiso 1 1 calc R U . . .
H9A H 0.030(5) 0.7202(15) 0.7088(16) 0.035(12) Uiso 1 1 d . . . . .
H9B H 0.044(5) 0.7569(16) 0.6808(17) 0.045(12) Uiso 1 1 d . . . . .
H10A H 0.695(5) 0.7575(16) 0.8015(17) 0.045(14) Uiso 1 1 d . . . . .
H10B H 0.650(5) 0.7245(15) 0.8309(17) 0.038(12) Uiso 1 1 d . . . . .
H11A H 0.864(5) 0.8497(15) 0.6774(17) 0.037(12) Uiso 1 1 d . . . . .
H11B H 0.824(5) 0.8883(17) 0.6977(17) 0.049(14) Uiso 1 1 d . . . . .
H6 H 0.604(6) 0.7488(18) 1.016(2) 0.079(15) Uiso 1 1 d . . . . .
H2 H 0.642(7) 1.066(2) 0.690(2) 0.11(2) Uiso 1 1 d . . . . .
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
_geom_angle_publ_flag
N2 Cu1 N1 175.65(10) 2_556 . ?
N2 Cu1 N3 90.20(9) 2_556 . ?
N1 Cu1 N3 90.93(9) . . ?
N2 Cu1 N4 87.91(9) 2_556 4_576 ?
N1 Cu1 N4 90.96(9) . 4_576 ?
N3 Cu1 N4 178.11(9) . 4_576 ?
N2 Cu1 O10 94.54(9) 2_556 . ?
N1 Cu1 O10 89.66(10) . . ?
N3 Cu1 O10 90.12(9) . . ?
N4 Cu1 O10 89.87(9) 4_576 . ?
C1 S1 C3 94.25(17) . . ?
C2 S2 C3 94.56(17) . . ?
C5 S3 C4 94.6(2) . . ?
C4 S4 C6 94.9(2) . . ?
C5 S5 C7 99.5(3) . . ?
C6 S6 C8 102.8(3) . . ?
C11 S7 C13 95.53(14) . . ?
C12 S8 C13 95.21(15) . . ?
C15 S9 C14 95.42(15) . . ?
C16 S10 C14 95.11(15) . . ?
C15 S11 C17 99.90(17) . . ?
C16 S12 C18 102.47(16) . . ?
C9 O2 H2 113(3) . . ?
C10 O3 H2 112(2) . . ?
C19 O6 H6 110(2) . . ?
C20 O7 H6 113(2) . . ?
H9A O9 H9B 99(4) . . ?
Cu1 O10 H10A 127(3) . . ?
Cu1 O10 H10B 125(3) . . ?
H10A O10 H10B 105(4) . . ?
H11A O11 H11B 100(4) . . ?
C45 O12 H12 109.5 . . ?
C25 N1 C21 117.1(2) . . ?
C25 N1 Cu1 121.60(19) . . ?
C21 N1 Cu1 121.2(2) . . ?
C30 N2 C26 117.3(2) . . ?
C30 N2 Cu1 120.25(19) . 2_546 ?
C26 N2 Cu1 122.41(19) . 2_546 ?
C33 N3 C37 117.8(2) . . ?
C33 N3 Cu1 121.42(19) . . ?
C37 N3 Cu1 120.78(19) . . ?
C38 N4 C42 117.2(2) . . ?
C38 N4 Cu1 123.52(19) . 4_675 ?
C42 N4 Cu1 119.28(19) . 4_675 ?
C2 C1 C9 130.5(3) . . ?
C2 C1 S1 117.6(3) . . ?
C9 C1 S1 111.9(2) . . ?
C1 C2 C10 130.5(3) . . ?
C1 C2 S2 117.2(3) . . ?
C10 C2 S2 112.3(2) . . ?
C4 C3 S1 123.1(3) . . ?
C4 C3 S2 122.3(3) . . ?
S1 C3 S2 114.6(2) . . ?
C3 C4 S4 121.7(3) . . ?
C3 C4 S3 123.7(3) . . ?
S4 C4 S3 114.6(2) . . ?
C6 C5 S3 118.0(3) . . ?
C6 C5 S5 124.1(4) . . ?
S3 C5 S5 117.4(3) . . ?
C5 C6 S6 124.2(4) . . ?
C5 C6 S4 117.0(4) . . ?
S6 C6 S4 118.4(3) . . ?
S5 C7 H7A 109.5 . . ?
S5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S6 C8 H8A 109.5 . . ?
S6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 124.2(3) . . ?
O1 C9 C1 116.8(3) . . ?
O2 C9 C1 118.9(3) . . ?
O4 C10 O3 125.0(3) . . ?
O4 C10 C2 116.1(3) . . ?
O3 C10 C2 118.9(3) . . ?
C12 C11 C19 131.5(3) . . ?
C12 C11 S7 117.2(2) . . ?
C19 C11 S7 111.3(2) . . ?
C11 C12 C20 129.7(3) . . ?
C11 C12 S8 117.7(2) . . ?
C20 C12 S8 112.7(2) . . ?
C14 C13 S7 120.9(2) . . ?
C14 C13 S8 124.8(2) . . ?
S7 C13 S8 114.33(18) . . ?
C13 C14 S9 122.0(2) . . ?
C13 C14 S10 123.4(2) . . ?
S9 C14 S10 114.58(18) . . ?
C16 C15 S11 125.1(2) . . ?
C16 C15 S9 117.4(2) . . ?
S11 C15 S9 117.43(18) . . ?
C15 C16 S12 121.7(2) . . ?
C15 C16 S10 117.5(2) . . ?
S12 C16 S10 120.71(18) . . ?
S11 C17 H17A 109.5 . . ?
S11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S12 C18 H18A 109.5 . . ?
S12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 O6 123.4(3) . . ?
O5 C19 C11 117.2(3) . . ?
O6 C19 C11 119.4(3) . . ?
O8 C20 O7 123.3(3) . . ?
O8 C20 C12 118.1(3) . . ?
O7 C20 C12 118.5(3) . . ?
N1 C21 C22 122.8(3) . . ?
N1 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 117.7(3) . . ?
C22 C23 C31 120.1(3) . . ?
C24 C23 C31 122.3(3) . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
N1 C25 C24 123.2(3) . . ?
N1 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
N2 C26 C27 122.5(3) . . ?
N2 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 116.6(3) . . ?
C27 C28 C32 122.2(3) . . ?
C29 C28 C32 121.2(3) . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
N2 C30 C29 123.3(3) . . ?
N2 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C32 C31 C23 125.2(3) . . ?
C32 C31 H31 117.4 . . ?
C23 C31 H31 117.4 . . ?
C31 C32 C28 123.5(3) . . ?
C31 C32 H32 118.3 . . ?
C28 C32 H32 118.3 . . ?
N3 C33 C34 122.2(3) . . ?
N3 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 116.8(3) . . ?
C36 C35 C43 123.2(3) . . ?
C34 C35 C43 120.0(3) . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
N3 C37 C36 122.9(3) . . ?
N3 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
N4 C38 C39 122.8(3) . . ?
N4 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 116.5(3) . . ?
C39 C40 C44 120.3(3) . . ?
C41 C40 C44 123.2(3) . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
N4 C42 C41 123.4(3) . . ?
N4 C42 H42 118.3 . . ?
C41 C42 H42 118.3 . . ?
C44 C43 C35 125.4(3) . . ?
C44 C43 H43 117.3 . . ?
C35 C43 H43 117.3 . . ?
C43 C44 C40 125.6(3) . . ?
C43 C44 H44 117.2 . . ?
C40 C44 H44 117.2 . . ?
O12 C45 H45A 109.5 . . ?
O12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
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
Cu1 N2 2.020(2) 2_556 ?
Cu1 N1 2.021(2) . ?
Cu1 N3 2.026(2) . ?
Cu1 N4 2.037(2) 4_576 ?
Cu1 O10 2.410(3) . ?
S1 C1 1.744(3) . ?
S1 C3 1.751(4) . ?
S2 C2 1.739(3) . ?
S2 C3 1.755(4) . ?
S3 C5 1.755(5) . ?
S3 C4 1.759(4) . ?
S4 C4 1.752(5) . ?
S4 C6 1.763(5) . ?
S5 C5 1.766(5) . ?
S5 C7 1.748(7) . ?
S6 C6 1.742(5) . ?
S6 C8 1.742(7) . ?
S7 C11 1.745(3) . ?
S7 C13 1.759(3) . ?
S8 C12 1.748(3) . ?
S8 C13 1.760(3) . ?
S9 C15 1.750(3) . ?
S9 C14 1.757(3) . ?
S10 C16 1.754(3) . ?
S10 C14 1.763(3) . ?
S11 C15 1.747(3) . ?
S11 C17 1.805(4) . ?
S12 C16 1.746(3) . ?
S12 C18 1.787(4) . ?
O1 C9 1.227(4) . ?
O2 C9 1.271(4) . ?
O2 H2 1.10(6) . ?
O3 C10 1.268(4) . ?
O3 H2 1.31(6) . ?
O4 C10 1.229(4) . ?
O5 C19 1.233(4) . ?
O6 C19 1.282(4) . ?
O6 H6 1.20(5) . ?
O7 C20 1.275(4) . ?
O7 H6 1.24(5) . ?
O8 C20 1.231(4) . ?
O9 H9A 0.75(4) . ?
O9 H9B 0.83(4) . ?
O10 H10A 0.75(4) . ?
O10 H10B 0.79(4) . ?
O11 H11A 0.78(4) . ?
O11 H11B 0.78(4) . ?
O12 C45 1.436(5) . ?
O12 H12 0.8400 . ?
N1 C25 1.343(4) . ?
N1 C21 1.351(4) . ?
N2 C30 1.336(4) . ?
N2 C26 1.338(4) . ?
N3 C33 1.343(4) . ?
N3 C37 1.345(4) . ?
N4 C38 1.344(4) . ?
N4 C42 1.347(4) . ?
C1 C2 1.349(4) . ?
C1 C9 1.497(5) . ?
C2 C10 1.505(5) . ?
C3 C4 1.344(5) . ?
C5 C6 1.330(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.348(4) . ?
C11 C19 1.496(4) . ?
C12 C20 1.505(4) . ?
C13 C14 1.336(4) . ?
C15 C16 1.347(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.373(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 C31 1.472(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(4) . ?
C28 C32 1.467(4) . ?
C29 C30 1.372(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.324(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C35 C43 1.468(4) . ?
C36 C37 1.374(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.378(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(4) . ?
C40 C44 1.465(4) . ?
C41 C42 1.371(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.325(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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
C3 S1 C1 C2 8.6(3) . . . . ?
C3 S1 C1 C9 -172.9(3) . . . . ?
C9 C1 C2 C10 -2.1(6) . . . . ?
S1 C1 C2 C10 176.0(3) . . . . ?
C9 C1 C2 S2 -179.0(3) . . . . ?
S1 C1 C2 S2 -0.9(4) . . . . ?
C3 S2 C2 C1 -7.3(3) . . . . ?
C3 S2 C2 C10 175.2(3) . . . . ?
C1 S1 C3 C4 166.4(4) . . . . ?
C1 S1 C3 S2 -13.3(3) . . . . ?
C2 S2 C3 C4 -166.7(4) . . . . ?
C2 S2 C3 S1 13.0(3) . . . . ?
S1 C3 C4 S4 -180.0(3) . . . . ?
S2 C3 C4 S4 -0.3(7) . . . . ?
S1 C3 C4 S3 1.8(7) . . . . ?
S2 C3 C4 S3 -178.5(3) . . . . ?
C6 S4 C4 C3 172.2(5) . . . . ?
C6 S4 C4 S3 -9.4(4) . . . . ?
C5 S3 C4 C3 -172.1(5) . . . . ?
C5 S3 C4 S4 9.6(4) . . . . ?
C4 S3 C5 C6 -6.1(6) . . . . ?
C4 S3 C5 S5 -177.6(4) . . . . ?
C7 S5 C5 C6 110.1(6) . . . . ?
C7 S5 C5 S3 -79.0(5) . . . . ?
S3 C5 C6 S6 -173.1(3) . . . . ?
S5 C5 C6 S6 -2.2(9) . . . . ?
S3 C5 C6 S4 0.5(7) . . . . ?
S5 C5 C6 S4 171.4(3) . . . . ?
C8 S6 C6 C5 -165.6(6) . . . . ?
C8 S6 C6 S4 21.0(5) . . . . ?
C4 S4 C6 C5 5.4(6) . . . . ?
C4 S4 C6 S6 179.4(4) . . . . ?
C2 C1 C9 O1 177.0(3) . . . . ?
S1 C1 C9 O1 -1.2(4) . . . . ?
C2 C1 C9 O2 -4.6(6) . . . . ?
S1 C1 C9 O2 177.2(3) . . . . ?
C1 C2 C10 O4 -173.1(3) . . . . ?
S2 C2 C10 O4 3.9(4) . . . . ?
C1 C2 C10 O3 8.5(6) . . . . ?
S2 C2 C10 O3 -174.5(3) . . . . ?
C13 S7 C11 C12 -2.0(3) . . . . ?
C13 S7 C11 C19 177.2(2) . . . . ?
C19 C11 C12 C20 2.4(5) . . . . ?
S7 C11 C12 C20 -178.5(2) . . . . ?
C19 C11 C12 S8 -178.5(3) . . . . ?
S7 C11 C12 S8 0.5(3) . . . . ?
C13 S8 C12 C11 1.3(3) . . . . ?
C13 S8 C12 C20 -179.5(2) . . . . ?
C11 S7 C13 C14 -178.4(3) . . . . ?
C11 S7 C13 S8 2.8(2) . . . . ?
C12 S8 C13 C14 178.7(3) . . . . ?
C12 S8 C13 S7 -2.6(2) . . . . ?
S7 C13 C14 S9 1.1(5) . . . . ?
S8 C13 C14 S9 179.8(2) . . . . ?
S7 C13 C14 S10 -178.1(2) . . . . ?
S8 C13 C14 S10 0.5(5) . . . . ?
C15 S9 C14 C13 -179.8(3) . . . . ?
C15 S9 C14 S10 -0.5(2) . . . . ?
C16 S10 C14 C13 179.4(3) . . . . ?
C16 S10 C14 S9 0.1(2) . . . . ?
C17 S11 C15 C16 74.0(3) . . . . ?
C17 S11 C15 S9 -102.6(2) . . . . ?
C14 S9 C15 C16 0.9(3) . . . . ?
C14 S9 C15 S11 177.8(2) . . . . ?
S11 C15 C16 S12 -1.0(4) . . . . ?
S9 C15 C16 S12 175.54(18) . . . . ?
S11 C15 C16 S10 -177.64(19) . . . . ?
S9 C15 C16 S10 -1.1(4) . . . . ?
C18 S12 C16 C15 178.7(3) . . . . ?
C18 S12 C16 S10 -4.8(3) . . . . ?
C14 S10 C16 C15 0.6(3) . . . . ?
C14 S10 C16 S12 -176.1(2) . . . . ?
C12 C11 C19 O5 176.7(3) . . . . ?
S7 C11 C19 O5 -2.4(4) . . . . ?
C12 C11 C19 O6 -3.6(5) . . . . ?
S7 C11 C19 O6 177.2(2) . . . . ?
C11 C12 C20 O8 -174.6(3) . . . . ?
S8 C12 C20 O8 6.3(4) . . . . ?
C11 C12 C20 O7 6.5(5) . . . . ?
S8 C12 C20 O7 -172.6(2) . . . . ?
C25 N1 C21 C22 -0.7(5) . . . . ?
Cu1 N1 C21 C22 175.2(2) . . . . ?
N1 C21 C22 C23 -2.5(5) . . . . ?
C21 C22 C23 C24 4.1(5) . . . . ?
C21 C22 C23 C31 -176.8(3) . . . . ?
C22 C23 C24 C25 -2.5(4) . . . . ?
C31 C23 C24 C25 178.4(3) . . . . ?
C21 N1 C25 C24 2.4(4) . . . . ?
Cu1 N1 C25 C24 -173.5(2) . . . . ?
C23 C24 C25 N1 -0.8(5) . . . . ?
C30 N2 C26 C27 0.9(5) . . . . ?
Cu1 N2 C26 C27 -177.0(2) 2_546 . . . ?
N2 C26 C27 C28 -2.4(5) . . . . ?
C26 C27 C28 C29 2.0(5) . . . . ?
C26 C27 C28 C32 -178.0(3) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C32 C28 C29 C30 179.6(3) . . . . ?
C26 N2 C30 C29 0.8(5) . . . . ?
Cu1 N2 C30 C29 178.8(3) 2_546 . . . ?
C28 C29 C30 N2 -1.2(5) . . . . ?
C22 C23 C31 C32 151.3(3) . . . . ?
C24 C23 C31 C32 -29.5(5) . . . . ?
C23 C31 C32 C28 178.2(3) . . . . ?
C27 C28 C32 C31 152.5(3) . . . . ?
C29 C28 C32 C31 -27.5(5) . . . . ?
C37 N3 C33 C34 -1.7(4) . . . . ?
Cu1 N3 C33 C34 176.4(2) . . . . ?
N3 C33 C34 C35 -1.1(5) . . . . ?
C33 C34 C35 C36 3.1(5) . . . . ?
C33 C34 C35 C43 -176.9(3) . . . . ?
C34 C35 C36 C37 -2.5(5) . . . . ?
C43 C35 C36 C37 177.5(3) . . . . ?
C33 N3 C37 C36 2.4(4) . . . . ?
Cu1 N3 C37 C36 -175.7(2) . . . . ?
C35 C36 C37 N3 -0.3(5) . . . . ?
C42 N4 C38 C39 0.7(4) . . . . ?
Cu1 N4 C38 C39 179.6(2) 4_675 . . . ?
N4 C38 C39 C40 1.9(5) . . . . ?
C38 C39 C40 C41 -3.3(4) . . . . ?
C38 C39 C40 C44 176.7(3) . . . . ?
C39 C40 C41 C42 2.3(4) . . . . ?
C44 C40 C41 C42 -177.7(3) . . . . ?
C38 N4 C42 C41 -1.8(4) . . . . ?
Cu1 N4 C42 C41 179.3(2) 4_675 . . . ?
C40 C41 C42 N4 0.2(5) . . . . ?
C36 C35 C43 C44 -10.5(5) . . . . ?
C34 C35 C43 C44 169.5(3) . . . . ?
C35 C43 C44 C40 178.4(3) . . . . ?
C39 C40 C44 C43 -171.4(3) . . . . ?
C41 C40 C44 C43 8.6(5) . . . . ?
