#------------------------------------------------------------------------------
#$Date: 2025-10-28 12:00:13 +0200 (Tue, 28 Oct 2025) $
#$Revision: 303026 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/96/7719685.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_7719685
loop_
_publ_author_name
'Durigon, Daniele Cocco'
'Ribeiro, Ronny R.'
'Espindola-Moreno, Olivia'
'Leon, Ignacio'
'Poneti, Giordano'
'Bortoluzzi, Adailton J.'
'Peralta, Rosely'
_publ_section_title
;
 Structural Influences on the Oxidation and Anticancer Activities of
 Dicopper(II) Complexes Containing Different Selenium and Sulfur Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01324K
_journal_year                    2025
_chemical_formula_moiety
;
 C36 H35 Cu2 F3 N5 O5 S Se, C24 H20 B, C H4 O
;
_chemical_formula_sum            'C61 H59 B Cu2 F3 N5 O6 S Se'
_chemical_formula_weight         1264.04
_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
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-04-24 deposited with the CCDC.	2025-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.804(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.037(3)
_cell_length_b                   10.1719(14)
_cell_length_c                   23.904(3)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.63
_cell_volume                     5581.7(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2019/3 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0292
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58653
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.016
_diffrn_reflns_theta_min         1.710
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         16315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0366
_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)+(0.0358P)²+4.6322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13106
_reflns_number_total             16315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01324k2.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        5581.8(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719685
_shelx_shelxl_version_number     2019/3
_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   0.582
_shelx_estimated_absorpt_t_max   0.793
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 0.92237(2) 0.55361(2) 0.52529(2) 0.01383(5) Uani 1 1 d . . . . .
Cu2 Cu 0.77410(2) 0.40030(2) 0.51220(2) 0.01502(5) Uani 1 1 d . . . . .
O10 O 0.82016(5) 0.56020(12) 0.51236(5) 0.0164(2) Uani 1 1 d . . . . .
S1 S 0.88321(2) 0.26665(4) 0.50674(2) 0.01580(9) Uani 1 1 d . . . . .
O1 O 0.93147(5) 0.36663(12) 0.50926(6) 0.0165(2) Uani 1 1 d . . . . .
O2 O 0.84159(5) 0.30643(13) 0.54880(5) 0.0178(3) Uani 1 1 d . . . . .
O3 O 0.90843(6) 0.13934(14) 0.52165(7) 0.0259(3) Uani 1 1 d . . . . .
O4 O 0.85155(6) 0.26917(15) 0.45090(6) 0.0257(3) Uani 1 1 d . . . . .
N1 N 0.92991(6) 0.74875(15) 0.54192(6) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.87033(7) 0.80034(18) 0.55198(8) 0.0162(3) Uani 1 1 d . . . . .
H2A H 0.854554 0.749049 0.582474 0.019 Uiso 1 1 calc R U . . .
H2B H 0.873720 0.893127 0.564323 0.019 Uiso 1 1 calc R U . . .
C3 C 0.73665(8) 0.54135(19) 0.41521(8) 0.0201(4) Uani 1 1 d . . . . .
H3A H 0.766001 0.480812 0.401551 0.024 Uiso 1 1 calc R U . . .
H3B H 0.707452 0.560202 0.383449 0.024 Uiso 1 1 calc R U . . .
N2 N 0.70701(6) 0.47507(16) 0.46124(7) 0.0173(3) Uani 1 1 d . . . . .
C11 C 0.82883(7) 0.79185(18) 0.50015(8) 0.0162(3) Uani 1 1 d . . . . .
C12 C 0.80476(7) 0.66944(18) 0.48306(8) 0.0149(3) Uani 1 1 d . . . . .
C13 C 0.76592(8) 0.66673(19) 0.43416(8) 0.0177(3) Uani 1 1 d . . . . .
C14 C 0.75406(8) 0.7810(2) 0.40329(8) 0.0207(4) Uani 1 1 d . . . . .
H14 H 0.727640 0.776981 0.370618 0.025 Uiso 1 1 calc R U . . .
C15 C 0.77958(8) 0.9010(2) 0.41869(8) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.81653(8) 0.90414(19) 0.46783(8) 0.0192(4) Uani 1 1 d . . . . .
H16 H 0.833897 0.985251 0.479715 0.023 Uiso 1 1 calc R U . . .
C17 C 0.76697(11) 1.0229(2) 0.38410(10) 0.0325(5) Uani 1 1 d . . . . .
H17A H 0.787205 1.017675 0.349700 0.049 Uiso 1 1 calc R U . . .
H17B H 0.780566 1.100323 0.405773 0.049 Uiso 1 1 calc R U . . .
H17C H 0.724921 1.029916 0.374287 0.049 Uiso 1 1 calc R U . . .
C20 C 0.95264(8) 0.81668(18) 0.49306(8) 0.0176(3) Uani 1 1 d . . . . .
H20A H 0.995585 0.823726 0.498851 0.021 Uiso 1 1 calc R U . . .
H20B H 0.936355 0.906672 0.489699 0.021 Uiso 1 1 calc R U . . .
C21 C 0.93600(8) 0.74118(19) 0.44022(8) 0.0182(4) Uani 1 1 d . . . . .
N22 N 0.92704(6) 0.61152(15) 0.44655(7) 0.0165(3) Uani 1 1 d . . . . .
C23 C 0.91395(8) 0.5361(2) 0.40077(8) 0.0210(4) Uani 1 1 d . . . . .
H23 H 0.907117 0.444812 0.405490 0.025 Uiso 1 1 calc R U . . .
C24 C 0.91023(10) 0.5882(2) 0.34729(9) 0.0279(4) Uani 1 1 d . . . . .
H24 H 0.901431 0.533425 0.315519 0.034 Uiso 1 1 calc R U . . .
C25 C 0.91953(10) 0.7216(2) 0.34064(9) 0.0316(5) Uani 1 1 d . . . . .
H25 H 0.917383 0.759302 0.304164 0.038 Uiso 1 1 calc R U . . .
C26 C 0.93197(9) 0.7994(2) 0.38755(9) 0.0274(4) Uani 1 1 d . . . . .
H26 H 0.937678 0.891371 0.383775 0.033 Uiso 1 1 calc R U . . .
C30 C 0.96983(8) 0.76219(19) 0.59368(8) 0.0219(4) Uani 1 1 d . . . . .
H30A H 0.962198 0.846468 0.612436 0.026 Uiso 1 1 calc R U . . .
H30B H 1.010694 0.762814 0.583750 0.026 Uiso 1 1 calc R U . . .
C31 C 0.96100(8) 0.65002(19) 0.63297(8) 0.0197(4) Uani 1 1 d . . . . .
N32 N 0.94053(7) 0.53798(15) 0.60843(7) 0.0175(3) Uani 1 1 d . . . . .
C33 C 0.93449(9) 0.4308(2) 0.64029(8) 0.0222(4) Uani 1 1 d . . . . .
H33 H 0.919849 0.352234 0.622868 0.027 Uiso 1 1 calc R U . . .
C34 C 0.94890(10) 0.4312(2) 0.69767(9) 0.0275(4) Uani 1 1 d . . . . .
H34 H 0.944615 0.354017 0.719323 0.033 Uiso 1 1 calc R U . . .
C35 C 0.96970(10) 0.5465(2) 0.72287(9) 0.0298(5) Uani 1 1 d . . . . .
H35 H 0.979716 0.549316 0.762221 0.036 Uiso 1 1 calc R U . . .
C36 C 0.97583(9) 0.6575(2) 0.69047(9) 0.0263(4) Uani 1 1 d . . . . .
H36 H 0.989901 0.737286 0.707184 0.032 Uiso 1 1 calc R U . . .
C40 C 0.67122(8) 0.36459(19) 0.43574(8) 0.0214(4) Uani 1 1 d . . . . .
H40A H 0.629722 0.391035 0.431948 0.026 Uiso 1 1 calc R U . . .
H40B H 0.683174 0.346485 0.397660 0.026 Uiso 1 1 calc R U . . .
C41 C 0.67774(8) 0.24220(19) 0.47017(8) 0.0199(4) Uani 1 1 d . . . . .
N42 N 0.72659(7) 0.23392(16) 0.50502(7) 0.0190(3) Uani 1 1 d . . . . .
C43 C 0.73808(9) 0.1221(2) 0.53395(9) 0.0246(4) Uani 1 1 d . . . . .
H43 H 0.772330 0.117138 0.558912 0.030 Uiso 1 1 calc R U . . .
C44 C 0.70154(10) 0.0145(2) 0.52840(10) 0.0312(5) Uani 1 1 d . . . . .
H44 H 0.711163 -0.064460 0.548263 0.037 Uiso 1 1 calc R U . . .
C45 C 0.65032(10) 0.0235(2) 0.49322(10) 0.0317(5) Uani 1 1 d . . . . .
H45 H 0.624176 -0.048734 0.489432 0.038 Uiso 1 1 calc R U . . .
C46 C 0.63794(9) 0.1385(2) 0.46394(9) 0.0260(4) Uani 1 1 d . . . . .
H46 H 0.603059 0.146887 0.440036 0.031 Uiso 1 1 calc R U . . .
C50 C 0.67037(8) 0.5692(2) 0.49119(8) 0.0213(4) Uani 1 1 d . . . . .
H50A H 0.638281 0.601213 0.464508 0.026 Uiso 1 1 calc R U . . .
H50B H 0.694519 0.646053 0.503565 0.026 Uiso 1 1 calc R U . . .
C51 C 0.64451(8) 0.5101(2) 0.54186(9) 0.0250(4) Uani 1 1 d . . . . .
H51A H 0.619584 0.434752 0.529206 0.030 Uiso 1 1 calc R U . . .
H51B H 0.619198 0.576678 0.557785 0.030 Uiso 1 1 calc R U . . .
Se1 Se 0.70197(2) 0.44992(2) 0.60131(2) 0.02511(5) Uani 1 1 d . . . . .
C52 C 0.73340(8) 0.6101(2) 0.63389(8) 0.0228(4) Uani 1 1 d . . . . .
C53 C 0.70199(9) 0.7252(2) 0.63827(9) 0.0244(4) Uani 1 1 d . . . . .
H53 H 0.663901 0.733454 0.620060 0.029 Uiso 1 1 calc R U . . .
C54 C 0.72727(9) 0.8289(2) 0.66994(9) 0.0277(4) Uani 1 1 d . . . . .
C55 C 0.78318(10) 0.8178(3) 0.69644(10) 0.0341(5) Uani 1 1 d . . . . .
H55 H 0.799973 0.888683 0.718041 0.041 Uiso 1 1 calc R U . . .
C56 C 0.81397(10) 0.7028(3) 0.69099(10) 0.0370(6) Uani 1 1 d . . . . .
H56 H 0.852180 0.694649 0.708937 0.044 Uiso 1 1 calc R U . . .
C57 C 0.78979(9) 0.5996(3) 0.65973(10) 0.0327(5) Uani 1 1 d . . . . .
H57 H 0.811539 0.521267 0.655786 0.039 Uiso 1 1 calc R U . . .
C58 C 0.69291(11) 0.9504(3) 0.67973(11) 0.0386(6) Uani 1 1 d . . . . .
B1 B 0.48561(9) 0.5692(2) 0.67588(9) 0.0182(4) Uani 1 1 d . . . . .
C61 C 0.50298(8) 0.65009(19) 0.61982(8) 0.0177(3) Uani 1 1 d . . . . .
C62 C 0.48569(8) 0.6063(2) 0.56519(8) 0.0188(4) Uani 1 1 d . . . . .
H62 H 0.467511 0.522701 0.560695 0.023 Uiso 1 1 calc R U . . .
C63 C 0.49399(8) 0.6800(2) 0.51718(8) 0.0217(4) Uani 1 1 d . . . . .
H63 H 0.481135 0.646475 0.481175 0.026 Uiso 1 1 calc R U . . .
C64 C 0.52081(9) 0.8016(2) 0.52182(9) 0.0248(4) Uani 1 1 d . . . . .
H64 H 0.526065 0.852616 0.489347 0.030 Uiso 1 1 calc R U . . .
C65 C 0.53998(9) 0.8477(2) 0.57501(9) 0.0254(4) Uani 1 1 d . . . . .
H65 H 0.559257 0.930195 0.578938 0.030 Uiso 1 1 calc R U . . .
C66 C 0.53101(9) 0.7736(2) 0.62247(8) 0.0227(4) Uani 1 1 d . . . . .
H66 H 0.544358 0.807612 0.658260 0.027 Uiso 1 1 calc R U . . .
C71 C 0.53568(8) 0.58399(19) 0.72904(8) 0.0194(4) Uani 1 1 d . . . . .
C72 C 0.59452(9) 0.6076(2) 0.72174(9) 0.0254(4) Uani 1 1 d . . . . .
H72 H 0.606030 0.614497 0.684609 0.030 Uiso 1 1 calc R U . . .
C73 C 0.63700(9) 0.6216(2) 0.76662(10) 0.0304(5) Uani 1 1 d . . . . .
H73 H 0.676345 0.638096 0.759699 0.037 Uiso 1 1 calc R U . . .
C74 C 0.62158(10) 0.6112(2) 0.82124(9) 0.0300(5) Uani 1 1 d . . . . .
H74 H 0.649971 0.622297 0.852063 0.036 Uiso 1 1 calc R U . . .
C75 C 0.56434(10) 0.5844(2) 0.83020(8) 0.0260(4) Uani 1 1 d . . . . .
H75 H 0.553413 0.575579 0.867467 0.031 Uiso 1 1 calc R U . . .
C76 C 0.52236(9) 0.57032(19) 0.78493(8) 0.0212(4) Uani 1 1 d . . . . .
H76 H 0.483392 0.550758 0.792266 0.025 Uiso 1 1 calc R U . . .
C81 C 0.42391(8) 0.6329(2) 0.69423(8) 0.0197(4) Uani 1 1 d . . . . .
C82 C 0.38185(10) 0.5618(2) 0.72079(9) 0.0298(5) Uani 1 1 d . . . . .
H82 H 0.389309 0.472034 0.729781 0.036 Uiso 1 1 calc R U . . .
C83 C 0.32929(11) 0.6175(3) 0.73462(11) 0.0411(6) Uani 1 1 d . . . . .
H83 H 0.301361 0.564690 0.751202 0.049 Uiso 1 1 calc R U . . .
C84 C 0.31800(11) 0.7488(3) 0.72421(11) 0.0430(6) Uani 1 1 d . . . . .
H84 H 0.282291 0.786665 0.733342 0.052 Uiso 1 1 calc R U . . .
C85 C 0.35893(10) 0.8244(3) 0.70050(10) 0.0346(5) Uani 1 1 d . . . . .
H85 H 0.352146 0.915537 0.694203 0.042 Uiso 1 1 calc R U . . .
C86 C 0.41047(9) 0.7668(2) 0.68570(8) 0.0251(4) Uani 1 1 d . . . . .
H86 H 0.437908 0.820812 0.669009 0.030 Uiso 1 1 calc R U . . .
C91 C 0.47967(9) 0.4115(2) 0.65950(8) 0.0201(4) Uani 1 1 d . . . . .
C92 C 0.52941(9) 0.3323(2) 0.65875(9) 0.0264(4) Uani 1 1 d . . . . .
H92 H 0.566370 0.369838 0.669742 0.032 Uiso 1 1 calc R U . . .
C93 C 0.52679(11) 0.2008(2) 0.64255(10) 0.0335(5) Uani 1 1 d . . . . .
H93 H 0.561756 0.151530 0.641790 0.040 Uiso 1 1 calc R U . . .
C94 C 0.47388(11) 0.1411(2) 0.62758(9) 0.0327(5) Uani 1 1 d . . . . .
H94 H 0.472008 0.050635 0.617787 0.039 Uiso 1 1 calc R U . . .
C95 C 0.42379(11) 0.2157(2) 0.62713(10) 0.0327(5) Uani 1 1 d . . . . .
H95 H 0.387004 0.176802 0.616582 0.039 Uiso 1 1 calc R U . . .
C96 C 0.42713(10) 0.3479(2) 0.64211(9) 0.0270(4) Uani 1 1 d . . . . .
H96 H 0.392113 0.397626 0.640494 0.032 Uiso 1 1 calc R U . . .
F1 F 0.72381(8) 1.05976(16) 0.67717(10) 0.0691(6) Uani 1 1 d . . . . .
F2 F 0.67151(13) 0.9490(2) 0.72956(9) 0.0910(8) Uani 1 1 d . . . . .
F3 F 0.64714(7) 0.96621(17) 0.64271(9) 0.0615(5) Uani 1 1 d . . . . .
O1S O 0.89874(9) 0.1961(3) 0.35104(10) 0.0809(9) Uani 1 1 d . . . . .
H1S H 0.881501 0.220674 0.382560 0.097 Uiso 1 1 d R U . . .
C2S C 0.86074(17) 0.2488(4) 0.30667(15) 0.0706(11) Uani 1 1 d . . . . .
H2S1 H 0.839669 0.324127 0.320560 0.106 Uiso 1 1 calc R U . . .
H2S2 H 0.832807 0.181178 0.292831 0.106 Uiso 1 1 calc R U . . .
H2S3 H 0.883547 0.277265 0.276053 0.106 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
O1 Cu1 N22 95.03(6) . . y
O1 Cu1 N32 95.76(6) . . y
N22 Cu1 N32 160.34(6) . . y
O1 Cu1 N1 168.93(6) . . y
N22 Cu1 N1 83.39(6) . . y
N32 Cu1 N1 82.87(6) . . y
O1 Cu1 O10 97.16(5) . . y
N22 Cu1 O10 90.00(5) . . y
N32 Cu1 O10 104.87(6) . . y
N1 Cu1 O10 93.80(5) . . y
O10 Cu2 O2 89.67(5) . . y
O10 Cu2 N42 175.21(6) . . y
O2 Cu2 N42 91.93(6) . . y
O10 Cu2 N2 94.34(6) . . y
O2 Cu2 N2 168.82(6) . . y
N42 Cu2 N2 83.27(6) . . y
O10 Cu2 O4 91.64(5) . . y
O2 Cu2 O4 58.46(5) . . y
N42 Cu2 O4 85.37(5) . . y
N2 Cu2 O4 110.92(5) . . y
O10 Cu2 Se1 101.69(4) . . y
O2 Cu2 Se1 104.00(4) . . y
N42 Cu2 Se1 82.30(5) . . y
N2 Cu2 Se1 85.41(5) . . y
O4 Cu2 Se1 158.22(3) . . y
C12 O10 Cu2 124.80(11) . . ?
C12 O10 Cu1 108.05(10) . . ?
Cu2 O10 Cu1 121.18(6) . . y
O3 S1 O4 113.42(9) . . ?
O3 S1 O2 109.94(8) . . ?
O4 S1 O2 107.92(8) . . ?
O3 S1 O1 108.31(8) . . ?
O4 S1 O1 109.52(8) . . ?
O2 S1 O1 107.58(7) . . ?
S1 O1 Cu1 125.08(8) . . ?
S1 O2 Cu2 111.01(7) . . ?
S1 O4 Cu2 79.56(6) . . ?
C30 N1 C20 112.14(14) . . ?
C30 N1 C2 110.11(14) . . ?
C20 N1 C2 110.38(14) . . ?
C30 N1 Cu1 106.87(11) . . ?
C20 N1 Cu1 109.27(11) . . ?
C2 N1 Cu1 107.92(10) . . ?
C11 C2 N1 111.93(14) . . ?
C11 C2 H2A 109.2 . . ?
N1 C2 H2A 109.2 . . ?
C11 C2 H2B 109.2 . . ?
N1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C13 C3 N2 112.47(15) . . ?
C13 C3 H3A 109.1 . . ?
N2 C3 H3A 109.1 . . ?
C13 C3 H3B 109.1 . . ?
N2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C40 N2 C50 111.25(14) . . ?
C40 N2 C3 107.94(14) . . ?
C50 N2 C3 111.84(15) . . ?
C40 N2 Cu2 109.21(12) . . ?
C50 N2 Cu2 112.54(11) . . ?
C3 N2 Cu2 103.72(11) . . ?
C16 C11 C12 120.41(16) . . ?
C16 C11 C2 119.70(16) . . ?
C12 C11 C2 119.82(16) . . ?
O10 C12 C11 119.91(15) . . ?
O10 C12 C13 122.43(16) . . ?
C11 C12 C13 117.64(17) . . ?
C14 C13 C12 120.35(17) . . ?
C14 C13 C3 119.25(16) . . ?
C12 C13 C3 120.40(17) . . ?
C15 C14 C13 122.20(17) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 117.28(18) . . ?
C14 C15 C17 121.30(18) . . ?
C16 C15 C17 121.41(19) . . ?
C15 C16 C11 122.02(18) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C20 C21 109.94(14) . . ?
N1 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
N1 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N22 C21 C26 121.43(18) . . ?
N22 C21 C20 115.97(17) . . ?
C26 C21 C20 122.57(18) . . ?
C21 N22 C23 119.47(17) . . ?
C21 N22 Cu1 114.76(13) . . ?
C23 N22 Cu1 125.05(13) . . ?
N22 C23 C24 121.67(19) . . ?
N22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C21 119.0(2) . . ?
C25 C26 H26 120.5 . . ?
C21 C26 H26 120.5 . . ?
N1 C30 C31 110.14(15) . . ?
N1 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
N1 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N32 C31 C36 121.60(19) . . ?
N32 C31 C30 115.49(16) . . ?
C36 C31 C30 122.81(18) . . ?
C33 N32 C31 119.21(16) . . ?
C33 N32 Cu1 127.15(13) . . ?
C31 N32 Cu1 113.64(13) . . ?
N32 C33 C34 122.13(19) . . ?
N32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 118.6(2) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 119.68(19) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 118.77(19) . . ?
C35 C36 H36 120.6 . . ?
C31 C36 H36 120.6 . . ?
C41 C40 N2 112.07(15) . . ?
C41 C40 H40A 109.2 . . ?
N2 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
N2 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
N42 C41 C46 121.72(19) . . ?
N42 C41 C40 115.71(16) . . ?
C46 C41 C40 122.41(18) . . ?
C43 N42 C41 119.31(17) . . ?
C43 N42 Cu2 125.72(13) . . ?
C41 N42 Cu2 114.86(13) . . ?
N42 C43 C44 121.9(2) . . ?
N42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C45 119.0(2) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 119.38(19) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C41 118.7(2) . . ?
C45 C46 H46 120.7 . . ?
C41 C46 H46 120.7 . . ?
N2 C50 C51 113.75(17) . . ?
N2 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
N2 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 Se1 114.61(13) . . ?
C50 C51 H51A 108.6 . . ?
Se1 C51 H51A 108.6 . . ?
C50 C51 H51B 108.6 . . ?
Se1 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C52 Se1 C51 103.77(9) . . ?
C52 Se1 Cu2 103.25(6) . . ?
C51 Se1 Cu2 85.08(6) . . ?
C53 C52 C57 120.3(2) . . ?
C53 C52 Se1 124.47(15) . . ?
C57 C52 Se1 114.84(17) . . ?
C52 C53 C54 118.85(19) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C55 C54 C53 120.9(2) . . ?
C55 C54 C58 118.5(2) . . ?
C53 C54 C58 120.4(2) . . ?
C56 C55 C54 119.3(2) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C57 C56 C55 120.6(2) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C52 120.0(2) . . ?
C56 C57 H57 120.0 . . ?
C52 C57 H57 120.0 . . ?
F1 C58 F2 107.0(2) . . ?
F1 C58 F3 105.5(2) . . ?
F2 C58 F3 105.4(2) . . ?
F1 C58 C54 113.1(2) . . ?
F2 C58 C54 111.9(2) . . ?
F3 C58 C54 113.35(19) . . ?
C71 B1 C61 112.24(16) . . ?
C71 B1 C91 108.04(15) . . ?
C61 B1 C91 108.19(15) . . ?
C71 B1 C81 108.71(15) . . ?
C61 B1 C81 106.98(15) . . ?
C91 B1 C81 112.75(16) . . ?
C62 C61 C66 114.62(18) . . ?
C62 C61 B1 121.83(17) . . ?
C66 C61 B1 123.28(17) . . ?
C63 C62 C61 123.05(18) . . ?
C63 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
C64 C63 C62 120.34(18) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 118.71(19) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C66 120.27(19) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 122.99(18) . . ?
C65 C66 H66 118.5 . . ?
C61 C66 H66 118.5 . . ?
C72 C71 C76 115.25(18) . . ?
C72 C71 B1 122.73(17) . . ?
C76 C71 B1 122.00(17) . . ?
C73 C72 C71 123.0(2) . . ?
C73 C72 H72 118.5 . . ?
C71 C72 H72 118.5 . . ?
C74 C73 C72 119.8(2) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C74 C73 119.00(19) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C74 C75 C76 120.55(19) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 122.35(19) . . ?
C75 C76 H76 118.8 . . ?
C71 C76 H76 118.8 . . ?
C82 C81 C86 114.36(19) . . ?
C82 C81 B1 124.01(18) . . ?
C86 C81 B1 121.60(18) . . ?
C83 C82 C81 122.8(2) . . ?
C83 C82 H82 118.6 . . ?
C81 C82 H82 118.6 . . ?
C84 C83 C82 120.2(2) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C85 C84 C83 119.3(2) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C84 C85 C86 119.8(2) . . ?
C84 C85 H85 120.1 . . ?
C86 C85 H85 120.1 . . ?
C85 C86 C81 123.4(2) . . ?
C85 C86 H86 118.3 . . ?
C81 C86 H86 118.3 . . ?
C92 C91 C96 114.61(19) . . ?
C92 C91 B1 120.58(18) . . ?
C96 C91 B1 124.68(18) . . ?
C93 C92 C91 122.6(2) . . ?
C93 C92 H92 118.7 . . ?
C91 C92 H92 118.7 . . ?
C94 C93 C92 120.7(2) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C95 C94 C93 118.7(2) . . ?
C95 C94 H94 120.7 . . ?
C93 C94 H94 120.7 . . ?
C94 C95 C96 120.0(2) . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 123.3(2) . . ?
C95 C96 H96 118.4 . . ?
C91 C96 H96 118.4 . . ?
C2S O1S H1S 103.2 . . ?
O1S C2S H2S1 109.5 . . ?
O1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 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 Cu2 3.7440(5) . y
Cu1 O1 1.9549(13) . y
Cu1 N22 1.9837(16) . y
Cu1 N32 2.0027(16) . y
Cu1 N1 2.0290(16) . y
Cu1 O10 2.3500(13) . y
Cu2 O10 1.9418(13) . y
Cu2 O2 1.9663(13) . y
Cu2 N42 2.0151(16) . y
Cu2 N2 2.0338(16) . y
Cu2 O4 2.7472(15) . y
Cu2 Se1 2.8542(4) . y
O10 C12 1.345(2) . ?
S1 O3 1.4514(15) . ?
S1 O4 1.4668(14) . ?
S1 O2 1.5017(14) . ?
S1 O1 1.5041(13) . ?
N1 C30 1.485(2) . ?
N1 C20 1.490(2) . ?
N1 C2 1.507(2) . ?
C2 C11 1.503(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C13 1.495(3) . ?
C3 N2 1.502(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 C40 1.493(2) . ?
N2 C50 1.498(2) . ?
C11 C16 1.395(3) . ?
C11 C12 1.410(2) . ?
C12 C13 1.412(2) . ?
C13 C14 1.392(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 C17 1.505(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C21 1.500(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N22 1.345(2) . ?
C21 C26 1.387(3) . ?
N22 C23 1.350(2) . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C30 C31 1.502(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N32 1.349(2) . ?
C31 C36 1.390(3) . ?
N32 C33 1.344(3) . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C40 C41 1.493(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N42 1.346(2) . ?
C41 C46 1.398(3) . ?
N42 C43 1.345(3) . ?
C43 C44 1.381(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C50 C51 1.518(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 Se1 1.957(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Se1 C52 1.921(2) . ?
C52 C53 1.385(3) . ?
C52 C57 1.395(3) . ?
C53 C54 1.397(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(3) . ?
C54 C58 1.497(4) . ?
C55 C56 1.380(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.379(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 F1 1.325(3) . ?
C58 F2 1.327(3) . ?
C58 F3 1.328(3) . ?
B1 C71 1.650(3) . ?
B1 C61 1.650(3) . ?
B1 C91 1.654(3) . ?
B1 C81 1.654(3) . ?
C61 C62 1.405(3) . ?
C61 C66 1.411(3) . ?
C62 C63 1.398(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.392(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.402(3) . ?
C71 C76 1.402(3) . ?
C72 C73 1.397(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.381(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C82 1.403(3) . ?
C81 C86 1.408(3) . ?
C82 C83 1.401(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.380(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.375(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.396(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.402(3) . ?
C91 C96 1.404(3) . ?
C92 C93 1.393(3) . ?
C92 H92 0.9500 . ?
C93 C94 1.382(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.380(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.392(3) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
O1S C2S 1.422(5) . ?
O1S H1S 0.9153 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
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
O1S H1S O4 0.92 1.89 2.805(3) 175 . 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
O3 S1 O1 Cu1 -152.10(10) . . . . ?
O4 S1 O1 Cu1 83.74(11) . . . . ?
O2 S1 O1 Cu1 -33.31(11) . . . . ?
O3 S1 O2 Cu2 -143.51(8) . . . . ?
O4 S1 O2 Cu2 -19.35(10) . . . . ?
O1 S1 O2 Cu2 98.75(8) . . . . ?
O3 S1 O4 Cu2 135.05(7) . . . . ?
O2 S1 O4 Cu2 13.01(7) . . . . ?
O1 S1 O4 Cu2 -103.84(6) . . . . ?
C30 N1 C2 C11 178.53(15) . . . . ?
C20 N1 C2 C11 54.19(19) . . . . ?
Cu1 N1 C2 C11 -65.16(16) . . . . ?
C13 C3 N2 C40 170.65(15) . . . . ?
C13 C3 N2 C50 48.0(2) . . . . ?
C13 C3 N2 Cu2 -73.57(16) . . . . ?
N1 C2 C11 C16 -101.26(19) . . . . ?
N1 C2 C11 C12 75.8(2) . . . . ?
Cu2 O10 C12 C11 157.50(13) . . . . ?
Cu1 O10 C12 C11 -49.71(18) . . . . ?
Cu2 O10 C12 C13 -24.2(2) . . . . ?
Cu1 O10 C12 C13 128.61(15) . . . . ?
C16 C11 C12 O10 175.27(16) . . . . ?
C2 C11 C12 O10 -1.7(2) . . . . ?
C16 C11 C12 C13 -3.1(3) . . . . ?
C2 C11 C12 C13 179.88(16) . . . . ?
O10 C12 C13 C14 -176.02(17) . . . . ?
C11 C12 C13 C14 2.3(3) . . . . ?
O10 C12 C13 C3 4.5(3) . . . . ?
C11 C12 C13 C3 -177.10(16) . . . . ?
N2 C3 C13 C14 -127.90(18) . . . . ?
N2 C3 C13 C12 51.5(2) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C3 C13 C14 C15 179.73(18) . . . . ?
C13 C14 C15 C16 -2.1(3) . . . . ?
C13 C14 C15 C17 178.85(19) . . . . ?
C14 C15 C16 C11 1.3(3) . . . . ?
C17 C15 C16 C11 -179.67(19) . . . . ?
C12 C11 C16 C15 1.3(3) . . . . ?
C2 C11 C16 C15 178.34(17) . . . . ?
C30 N1 C20 C21 145.41(15) . . . . ?
C2 N1 C20 C21 -91.42(17) . . . . ?
Cu1 N1 C20 C21 27.11(16) . . . . ?
N1 C20 C21 N22 -26.0(2) . . . . ?
N1 C20 C21 C26 156.21(18) . . . . ?
C26 C21 N22 C23 0.1(3) . . . . ?
C20 C21 N22 C23 -177.68(16) . . . . ?
C26 C21 N22 Cu1 -170.64(15) . . . . ?
C20 C21 N22 Cu1 11.6(2) . . . . ?
C21 N22 C23 C24 0.9(3) . . . . ?
Cu1 N22 C23 C24 170.63(15) . . . . ?
N22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C21 1.3(3) . . . . ?
N22 C21 C26 C25 -1.2(3) . . . . ?
C20 C21 C26 C25 176.44(19) . . . . ?
C20 N1 C30 C31 -154.92(15) . . . . ?
C2 N1 C30 C31 81.76(19) . . . . ?
Cu1 N1 C30 C31 -35.21(18) . . . . ?
N1 C30 C31 N32 26.6(2) . . . . ?
N1 C30 C31 C36 -156.93(18) . . . . ?
C36 C31 N32 C33 -0.2(3) . . . . ?
C30 C31 N32 C33 176.34(17) . . . . ?
C36 C31 N32 Cu1 179.90(15) . . . . ?
C30 C31 N32 Cu1 -3.6(2) . . . . ?
C31 N32 C33 C34 -0.4(3) . . . . ?
Cu1 N32 C33 C34 179.53(15) . . . . ?
N32 C33 C34 C35 0.6(3) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C31 -0.2(3) . . . . ?
N32 C31 C36 C35 0.5(3) . . . . ?
C30 C31 C36 C35 -175.80(19) . . . . ?
C50 N2 C40 C41 -101.23(18) . . . . ?
C3 N2 C40 C41 135.72(16) . . . . ?
Cu2 N2 C40 C41 23.59(18) . . . . ?
N2 C40 C41 N42 -22.2(2) . . . . ?
N2 C40 C41 C46 162.22(18) . . . . ?
C46 C41 N42 C43 1.2(3) . . . . ?
C40 C41 N42 C43 -174.43(17) . . . . ?
C46 C41 N42 Cu2 -175.10(15) . . . . ?
C40 C41 N42 Cu2 9.3(2) . . . . ?
C41 N42 C43 C44 0.9(3) . . . . ?
Cu2 N42 C43 C44 176.76(16) . . . . ?
N42 C43 C44 C45 -2.2(3) . . . . ?
C43 C44 C45 C46 1.3(3) . . . . ?
C44 C45 C46 C41 0.6(3) . . . . ?
N42 C41 C46 C45 -2.0(3) . . . . ?
C40 C41 C46 C45 173.38(19) . . . . ?
C40 N2 C50 C51 65.2(2) . . . . ?
C3 N2 C50 C51 -174.05(15) . . . . ?
Cu2 N2 C50 C51 -57.76(17) . . . . ?
N2 C50 C51 Se1 61.68(19) . . . . ?
C57 C52 C53 C54 -1.4(3) . . . . ?
Se1 C52 C53 C54 170.84(15) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C52 C53 C54 C58 -174.8(2) . . . . ?
C53 C54 C55 C56 0.3(3) . . . . ?
C58 C54 C55 C56 175.6(2) . . . . ?
C54 C55 C56 C57 -0.1(4) . . . . ?
C55 C56 C57 C52 -0.9(4) . . . . ?
C53 C52 C57 C56 1.6(3) . . . . ?
Se1 C52 C57 C56 -171.32(18) . . . . ?
C55 C54 C58 F1 44.2(3) . . . . ?
C53 C54 C58 F1 -140.4(2) . . . . ?
C55 C54 C58 F2 -76.7(3) . . . . ?
C53 C54 C58 F2 98.6(3) . . . . ?
C55 C54 C58 F3 164.3(2) . . . . ?
C53 C54 C58 F3 -20.3(3) . . . . ?
C71 B1 C61 C62 148.48(17) . . . . ?
C91 B1 C61 C62 29.4(2) . . . . ?
C81 B1 C61 C62 -92.4(2) . . . . ?
C71 B1 C61 C66 -37.8(2) . . . . ?
C91 B1 C61 C66 -156.95(17) . . . . ?
C81 B1 C61 C66 81.3(2) . . . . ?
C66 C61 C62 C63 -1.7(3) . . . . ?
B1 C61 C62 C63 172.54(17) . . . . ?
C61 C62 C63 C64 0.7(3) . . . . ?
C62 C63 C64 C65 0.9(3) . . . . ?
C63 C64 C65 C66 -1.4(3) . . . . ?
C64 C65 C66 C61 0.3(3) . . . . ?
C62 C61 C66 C65 1.2(3) . . . . ?
B1 C61 C66 C65 -172.94(18) . . . . ?
C61 B1 C71 C72 -27.0(3) . . . . ?
C91 B1 C71 C72 92.2(2) . . . . ?
C81 B1 C71 C72 -145.11(19) . . . . ?
C61 B1 C71 C76 154.71(17) . . . . ?
C91 B1 C71 C76 -86.1(2) . . . . ?
C81 B1 C71 C76 36.6(2) . . . . ?
C76 C71 C72 C73 -2.2(3) . . . . ?
B1 C71 C72 C73 179.3(2) . . . . ?
C71 C72 C73 C74 0.4(3) . . . . ?
C72 C73 C74 C75 1.3(3) . . . . ?
C73 C74 C75 C76 -1.1(3) . . . . ?
C74 C75 C76 C71 -0.8(3) . . . . ?
C72 C71 C76 C75 2.4(3) . . . . ?
B1 C71 C76 C75 -179.13(18) . . . . ?
C71 B1 C81 C82 -88.8(2) . . . . ?
C61 B1 C81 C82 149.76(19) . . . . ?
C91 B1 C81 C82 30.9(3) . . . . ?
C71 B1 C81 C86 89.0(2) . . . . ?
C61 B1 C81 C86 -32.4(2) . . . . ?
C91 B1 C81 C86 -151.22(17) . . . . ?
C86 C81 C82 C83 3.6(3) . . . . ?
B1 C81 C82 C83 -178.4(2) . . . . ?
C81 C82 C83 C84 -2.6(4) . . . . ?
C82 C83 C84 C85 -0.4(4) . . . . ?
C83 C84 C85 C86 1.9(4) . . . . ?
C84 C85 C86 C81 -0.7(3) . . . . ?
C82 C81 C86 C85 -2.0(3) . . . . ?
B1 C81 C86 C85 179.93(19) . . . . ?
C71 B1 C91 C92 -41.3(2) . . . . ?
C61 B1 C91 C92 80.4(2) . . . . ?
C81 B1 C91 C92 -161.50(17) . . . . ?
C71 B1 C91 C96 142.87(19) . . . . ?
C61 B1 C91 C96 -95.4(2) . . . . ?
C81 B1 C91 C96 22.7(3) . . . . ?
C96 C91 C92 C93 -0.6(3) . . . . ?
B1 C91 C92 C93 -176.75(19) . . . . ?
C91 C92 C93 C94 -1.6(3) . . . . ?
C92 C93 C94 C95 2.2(3) . . . . ?
C93 C94 C95 C96 -0.6(3) . . . . ?
C94 C95 C96 C91 -1.6(3) . . . . ?
C92 C91 C96 C95 2.2(3) . . . . ?
B1 C91 C96 C95 178.19(19) . . . . ?
