#------------------------------------------------------------------------------
#$Date: 2019-11-25 10:49:22 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/01/4130146.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_4130146
loop_
_publ_author_name
'Ziegler, Micah S.'
'Levine, Daniel S.'
'Lakshmi, K. V.'
'Tilley, T. Don'
_publ_section_title
;
 Aryl Group Transfer from Tetraarylborato Anions to an Electrophilic
 Dicopper(I) Center and Mixed-Valence μ-Aryl Dicopper(I,II) Complexes.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6484
_journal_page_last               6491
_journal_paper_doi               10.1021/jacs.6b00802
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C32 H23 Cu2 F2 N7, 2(C2 F6 N O4 S2), 0.848(C6 H4 Cl2), 0.462(C6 H4 Cl2)'
_chemical_formula_sum            'C43.39 H27.78 Cl1.77 Cu2 F14 N9 O8 S4'
_chemical_formula_weight         1387.33
_chemical_name_common            '[Cu2(NCCH3)DPFN](NTf2)2,n(o-C6H4Cl2)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.2270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2803(9)
_cell_length_b                   15.4022(6)
_cell_length_c                   27.2625(10)
_cell_measurement_reflns_used    9089
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.61
_cell_volume                     10192.4(7)
_computing_cell_refinement       'Bruker APEX2 v. 2014.1-1'
_computing_data_collection       'Bruker APEX2 v. 2014.1-1'
_computing_data_reduction        'Bruker APEX2 v. 2014.1-1'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            101413
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         1.556
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.7782
_exptl_absorpt_correction_T_min  0.6826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       plate
_exptl_crystal_F_000             5546
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         9357
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0502P)²+74.7055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8330
_reflns_number_total             9357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b00802_si_002.cif
_cod_data_source_block           shelx4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4130146
_shelx_shelxl_version_number     2014/7
_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   0.859
_shelx_estimated_absorpt_t_max   0.976
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.12524(13) 0.0437(2) 0.16591(12) 0.0122(6) Uani 1 1 d . . . . .
C2 C 0.10417(14) -0.0113(2) 0.19698(13) 0.0164(7) Uani 1 1 d . . . . .
H2 H 0.0785 -0.0558 0.1824 0.020 Uiso 1 1 calc R U . . .
C3 C 0.12136(14) 0.0004(2) 0.24874(13) 0.0177(7) Uani 1 1 d . . . . .
H3 H 0.1083 -0.0368 0.2706 0.021 Uiso 1 1 calc R U . . .
C4 C 0.15845(14) 0.0679(2) 0.26972(13) 0.0147(7) Uani 1 1 d . . . . .
C5 C 0.17685(14) 0.0888(2) 0.32223(13) 0.0173(7) Uani 1 1 d . . . . .
H5 H 0.1653 0.0549 0.3465 0.021 Uiso 1 1 calc R U . . .
C6 C 0.21116(14) 0.1578(2) 0.33803(13) 0.0165(7) Uani 1 1 d . . . . .
H6 H 0.2234 0.1729 0.3732 0.020 Uiso 1 1 calc R U . . .
C7 C 0.22813(13) 0.2065(2) 0.30110(12) 0.0119(6) Uani 1 1 d . . . . .
C8 C 0.17731(13) 0.1201(2) 0.23566(12) 0.0113(6) Uani 1 1 d . . . . .
C9 C 0.10579(13) 0.0365(2) 0.10733(12) 0.0130(6) Uani 1 1 d . . . . .
C10 C 0.07331(14) 0.1176(2) 0.08366(12) 0.0138(7) Uani 1 1 d . . . . .
C11 C 0.01806(14) 0.1124(2) 0.05706(13) 0.0201(7) Uani 1 1 d . . . . .
H11 H -0.0009 0.0585 0.0533 0.024 Uiso 1 1 calc R U . . .
C12 C -0.00902(15) 0.1876(3) 0.03598(14) 0.0250(8) Uani 1 1 d . . . . .
H12 H -0.0469 0.1859 0.0176 0.030 Uiso 1 1 calc R U . . .
C13 C 0.01948(15) 0.2650(2) 0.04191(14) 0.0235(8) Uani 1 1 d . . . . .
H13 H 0.0016 0.3172 0.0278 0.028 Uiso 1 1 calc R U . . .
C14 C 0.07470(15) 0.2650(2) 0.06876(13) 0.0195(7) Uani 1 1 d . . . . .
H14 H 0.0945 0.3181 0.0725 0.023 Uiso 1 1 calc R U . . .
C15 C 0.15250(13) 0.0174(2) 0.08289(12) 0.0123(6) Uani 1 1 d . . . . .
C16 C 0.15262(14) -0.0582(2) 0.05513(12) 0.0153(7) Uani 1 1 d . . . . .
H16 H 0.1246 -0.1006 0.0520 0.018 Uiso 1 1 calc R U . . .
C17 C 0.19448(15) -0.0705(2) 0.03200(13) 0.0179(7) Uani 1 1 d . . . . .
H17 H 0.1958 -0.1218 0.0130 0.022 Uiso 1 1 calc R U . . .
C18 C 0.23426(14) -0.0070(2) 0.03700(13) 0.0174(7) Uani 1 1 d . . . . .
H18 H 0.2629 -0.0136 0.0210 0.021 Uiso 1 1 calc R U . . .
C19 C 0.23170(14) 0.0662(2) 0.06564(12) 0.0156(7) Uani 1 1 d . . . . .
H19 H 0.2593 0.1094 0.0692 0.019 Uiso 1 1 calc R U . . .
C20 C 0.26593(13) 0.2857(2) 0.31668(12) 0.0130(6) Uani 1 1 d . . . . .
C21 C 0.23726(13) 0.3699(2) 0.29211(12) 0.0143(7) Uani 1 1 d . . . . .
C22 C 0.22588(14) 0.4360(2) 0.32183(13) 0.0175(7) Uani 1 1 d . . . . .
H22 H 0.2353 0.4306 0.3580 0.021 Uiso 1 1 calc R U . . .
C23 C 0.20041(16) 0.5107(2) 0.29778(14) 0.0235(8) Uani 1 1 d . . . . .
H23 H 0.1921 0.5573 0.3172 0.028 Uiso 1 1 calc R U . . .
C24 C 0.18733(16) 0.5163(2) 0.24503(15) 0.0242(8) Uani 1 1 d . . . . .
H24 H 0.1701 0.5667 0.2277 0.029 Uiso 1 1 calc R U . . .
C25 C 0.19986(15) 0.4471(2) 0.21807(13) 0.0205(8) Uani 1 1 d . . . . .
H25 H 0.1908 0.4509 0.1819 0.025 Uiso 1 1 calc R U . . .
C26 C 0.32170(14) 0.2725(2) 0.30532(13) 0.0140(7) Uani 1 1 d . . . . .
C27 C 0.37029(14) 0.2712(2) 0.34456(13) 0.0166(7) Uani 1 1 d . . . . .
H27 H 0.3700 0.2776 0.3791 0.020 Uiso 1 1 calc R U . . .
C28 C 0.41940(15) 0.2605(2) 0.33206(14) 0.0218(8) Uani 1 1 d . . . . .
H28 H 0.4534 0.2591 0.3581 0.026 Uiso 1 1 calc R U . . .
C29 C 0.41834(15) 0.2518(2) 0.28142(15) 0.0238(8) Uani 1 1 d . . . . .
H29 H 0.4516 0.2452 0.2720 0.029 Uiso 1 1 calc R U . . .
C30 C 0.36812(15) 0.2528(2) 0.24466(14) 0.0201(7) Uani 1 1 d . . . . .
H30 H 0.3675 0.2461 0.2099 0.024 Uiso 1 1 calc R U . . .
C31 C 0.24117(14) 0.3215(2) 0.09885(13) 0.0175(7) Uani 1 1 d . . . . .
C32 C 0.24939(17) 0.3704(3) 0.05591(15) 0.0305(9) Uani 1 1 d . . . . .
H32A H 0.2796 0.3444 0.0449 0.046 Uiso 1 1 calc R U . . .
H32B H 0.2586 0.4307 0.0663 0.046 Uiso 1 1 calc R U . . .
H32C H 0.2155 0.3690 0.0276 0.046 Uiso 1 1 calc R U . . .
C33 C 0.13888(16) 0.6758(3) 0.94799(14) 0.0244(8) Uani 1 1 d . . . . .
C34 C 0.07150(18) 0.5519(3) 1.07835(19) 0.0409(11) Uani 1 1 d . . . . .
C35 C 0.41202(18) 0.1121(3) 0.07185(16) 0.0313(9) Uani 1 1 d . . . . .
C36 C 0.41828(18) 0.4050(3) 0.06893(16) 0.0382(11) Uani 1 1 d . . . . .
N1 N 0.16093(11) 0.10701(17) 0.18413(10) 0.0114(5) Uani 1 1 d . . . . .
N2 N 0.21259(11) 0.18790(17) 0.25169(10) 0.0113(5) Uani 1 1 d . . . . .
N3 N 0.10152(12) 0.19283(18) 0.08974(10) 0.0149(6) Uani 1 1 d . . . . .
N4 N 0.19165(11) 0.07843(17) 0.08859(10) 0.0128(6) Uani 1 1 d . . . . .
N5 N 0.22440(12) 0.37452(18) 0.24107(10) 0.0164(6) Uani 1 1 d . . . . .
N6 N 0.32015(12) 0.26295(18) 0.25605(10) 0.0154(6) Uani 1 1 d . . . . .
N7 N 0.23333(12) 0.28219(18) 0.13167(10) 0.0148(6) Uani 1 1 d . . . . .
N8 N 0.14760(17) 0.5762(2) 1.02661(13) 0.0341(9) Uani 1 1 d . . . . .
N9 N 0.42733(14) 0.2563(2) 0.12145(17) 0.0413(10) Uani 1 1 d . . . . .
O1 O 0.13162(11) 0.73791(16) 1.03392(9) 0.0229(6) Uani 1 1 d . . . . .
O2 O 0.22175(12) 0.6860(2) 1.02961(11) 0.0355(7) Uani 1 1 d . . . . .
O3 O 0.17115(11) 0.59601(17) 1.12189(10) 0.0265(6) Uani 1 1 d . . . . .
O4 O 0.15332(13) 0.45128(17) 1.08320(11) 0.0323(7) Uani 1 1 d . . . . .
O5 O 0.33265(13) 0.2195(2) 0.06147(18) 0.0622(12) Uani 1 1 d . . . . .
O6 O 0.36580(18) 0.1429(3) 0.14192(14) 0.0673(13) Uani 1 1 d . . . . .
O7 O 0.36736(12) 0.37857(18) 0.13702(11) 0.0313(6) Uani 1 1 d . . . . .
O8 O 0.46811(13) 0.3883(2) 0.16426(12) 0.0402(8) Uani 1 1 d . . . . .
F1 F 0.06978(8) -0.03335(12) 0.09578(7) 0.0174(4) Uani 1 1 d . . . . .
F2 F 0.27624(8) 0.29560(13) 0.36906(7) 0.0173(4) Uani 1 1 d . . . . .
F3 F 0.14389(12) 0.75722(16) 0.93295(9) 0.0391(6) Uani 1 1 d . . . . .
F4 F 0.16685(11) 0.62410(17) 0.92600(9) 0.0381(6) Uani 1 1 d . . . . .
F5 F 0.08594(10) 0.65420(17) 0.93172(8) 0.0355(6) Uani 1 1 d . . . . .
F6 F 0.05280(10) 0.63150(17) 1.06927(11) 0.0420(6) Uani 1 1 d . . . . .
F7 F 0.04001(13) 0.5004(2) 1.04504(16) 0.0749(11) Uani 1 1 d . . . . .
F8 F 0.06656(12) 0.5278(2) 1.12464(13) 0.0675(10) Uani 1 1 d . . . . .
F9 F 0.42659(13) 0.1463(3) 0.03372(11) 0.0717(11) Uani 1 1 d . . . . .
F10 F 0.45662(12) 0.08004(18) 0.10412(12) 0.0515(7) Uani 1 1 d . . . . .
F11 F 0.37640(14) 0.0483(2) 0.05518(15) 0.0750(11) Uani 1 1 d . . . . .
F12 F 0.46498(12) 0.3896(3) 0.05764(12) 0.0683(10) Uani 1 1 d . . . . .
F13 F 0.41217(14) 0.49088(19) 0.07215(12) 0.0599(9) Uani 1 1 d . . . . .
F14 F 0.37705(11) 0.3754(2) 0.03082(9) 0.0503(8) Uani 1 1 d . . . . .
S1 S 0.16395(4) 0.67302(6) 1.01796(3) 0.01856(19) Uani 1 1 d . . . . .
S2 S 0.14386(4) 0.54302(6) 1.07932(3) 0.0207(2) Uani 1 1 d . . . . .
S3 S 0.37826(4) 0.19015(6) 0.10198(5) 0.0320(2) Uani 1 1 d . . . . .
S4 S 0.41918(4) 0.35526(6) 0.12970(3) 0.0226(2) Uani 1 1 d . . . . .
Cu1 Cu 0.18273(2) 0.18274(2) 0.13246(2) 0.01190(11) Uani 1 1 d . . . . .
Cu2 Cu 0.24267(2) 0.26554(3) 0.20479(2) 0.01363(11) Uani 1 1 d . . . . .
Cl1 Cl 0.02455(6) 0.09939(9) 0.30965(6) 0.0461(5) Uani 0.848(4) 1 d . . P A 1
C70 C 0.0436(3) 0.1850(6) 0.2685(3) 0.072(2) Uani 0.848(4) 1 d . . P A 1
C71 C 0.0794(4) 0.2583(7) 0.2906(4) 0.077(2) Uani 0.848(4) 1 d . . P A 1
H71 H 0.0953 0.2639 0.3264 0.093 Uiso 0.848(4) 1 calc R U P A 1
C72 C 0.0888(4) 0.3181(6) 0.2570(4) 0.080(2) Uani 0.848(4) 1 d . . P A 1
H72 H 0.1090 0.3683 0.2716 0.096 Uiso 0.848(4) 1 calc R U P A 1
C73 C 0.0720(6) 0.3141(11) 0.2023(6) 0.105(7) Uani 0.848(4) 1 d . . P A 1
H73 H 0.0842 0.3534 0.1808 0.126 Uiso 0.848(4) 1 calc R U P A 1
C74 C 0.0348(4) 0.2440(6) 0.1837(3) 0.073(2) Uani 0.848(4) 1 d . . P A 1
H74 H 0.0175 0.2410 0.1480 0.087 Uiso 0.848(4) 1 calc R U P A 1
C75 C -0.0219(3) 0.1787(5) 0.2848(3) 0.065(2) Uani 0.848(4) 1 d . . P A 1
C80 C -0.0093(3) 0.5116(4) 0.2237(2) 0.0103(14) Uani 0.462(4) 1 d . U P B 2
H80 H -0.0345 0.5547 0.2061 0.012 Uiso 0.462(4) 1 calc R U P B 2
C81 C 0.0486(5) 0.4486(6) 0.3002(4) 0.041(2) Uani 0.462(4) 1 d . . P B 2
H81 H 0.0655 0.4527 0.3359 0.049 Uiso 0.462(4) 1 calc R U P B 2
C82 C 0.0631(3) 0.3810(5) 0.2733(3) 0.0222(17) Uani 0.462(4) 1 d . . P B 2
C83 C 0.0445(4) 0.3799(6) 0.2207(3) 0.0273(19) Uani 0.462(4) 1 d . . P B 2
C84 C 0.0100(5) 0.4452(8) 0.1959(4) 0.048(3) Uani 0.462(4) 1 d . . P B 2
H84 H -0.0013 0.4463 0.1597 0.058 Uiso 0.462(4) 1 calc R U P B 2
Cl2 Cl 0.0634(2) 0.2961(3) 0.18680(17) 0.0454(11) Uani 0.462(4) 1 d . . P B 2
Cl3 Cl 0.10530(9) 0.29836(15) 0.30691(9) 0.0269(6) Uani 0.462(4) 1 d . . P B 2
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 123.4(3) . .
N1 C1 C9 115.4(3) . .
C2 C1 C9 121.1(3) . .
C3 C2 C1 118.5(3) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 120.0(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C8 C4 C3 117.6(3) . .
C8 C4 C5 117.4(3) . .
C3 C4 C5 125.0(3) . .
C6 C5 C4 119.9(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 118.7(3) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
N2 C7 C6 123.1(3) . .
N2 C7 C20 116.0(3) . .
C6 C7 C20 120.9(3) . .
N2 C8 N1 115.2(3) . .
N2 C8 C4 122.5(3) . .
N1 C8 C4 122.2(3) . .
F1 C9 C10 107.2(2) . .
F1 C9 C15 106.7(2) . .
C10 C9 C15 111.0(3) . .
F1 C9 C1 106.9(2) . .
C10 C9 C1 110.8(3) . .
C15 C9 C1 113.7(3) . .
N3 C10 C11 122.5(3) . .
N3 C10 C9 116.5(3) . .
C11 C10 C9 121.1(3) . .
C10 C11 C12 118.5(3) . .
C10 C11 H11 120.7 . .
C12 C11 H11 120.7 . .
C13 C12 C11 119.5(3) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C12 C13 C14 118.6(3) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
N3 C14 C13 122.7(3) . .
N3 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
N4 C15 C16 122.4(3) . .
N4 C15 C9 116.5(3) . .
C16 C15 C9 121.0(3) . .
C17 C16 C15 118.7(3) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C18 C17 C16 119.0(3) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C17 C18 C19 119.0(3) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
N4 C19 C18 122.5(3) . .
N4 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
F2 C20 C7 107.2(2) . .
F2 C20 C26 107.6(3) . .
C7 C20 C26 111.9(3) . .
F2 C20 C21 106.5(3) . .
C7 C20 C21 111.5(3) . .
C26 C20 C21 111.7(3) . .
N5 C21 C22 122.7(3) . .
N5 C21 C20 116.4(3) . .
C22 C21 C20 121.0(3) . .
C21 C22 C23 118.6(3) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
C24 C23 C22 119.0(3) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C25 C24 C23 118.8(3) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
N5 C25 C24 122.5(3) . .
N5 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
N6 C26 C27 122.9(3) . .
N6 C26 C20 116.4(3) . .
C27 C26 C20 120.7(3) . .
C26 C27 C28 118.3(3) . .
C26 C27 H27 120.9 . .
C28 C27 H27 120.9 . .
C29 C28 C27 119.3(3) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C28 C29 C30 118.8(3) . .
C28 C29 H29 120.6 . .
C30 C29 H29 120.6 . .
N6 C30 C29 122.7(3) . .
N6 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
N7 C31 C32 178.0(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
F4 C33 F5 108.4(3) . .
F4 C33 F3 108.6(3) . .
F5 C33 F3 107.8(3) . .
F4 C33 S1 112.7(3) . .
F5 C33 S1 111.4(3) . .
F3 C33 S1 107.8(3) . .
F7 C34 F6 108.7(4) . .
F7 C34 F8 106.7(4) . .
F6 C34 F8 108.0(4) . .
F7 C34 S2 112.4(4) . .
F6 C34 S2 112.3(3) . .
F8 C34 S2 108.6(3) . .
F9 C35 F10 107.7(4) . .
F9 C35 F11 110.0(4) . .
F10 C35 F11 108.9(4) . .
F9 C35 S3 111.6(3) . .
F10 C35 S3 111.8(3) . .
F11 C35 S3 106.8(3) . .
F12 C36 F14 108.2(4) . .
F12 C36 F13 108.6(4) . .
F14 C36 F13 108.1(4) . .
F12 C36 S4 110.6(3) . .
F14 C36 S4 112.0(3) . .
F13 C36 S4 109.2(3) . .
C1 N1 C8 118.2(3) . .
C1 N1 Cu1 116.9(2) . .
C8 N1 Cu1 124.7(2) . .
C7 N2 C8 118.2(3) . .
C7 N2 Cu2 116.9(2) . .
C8 N2 Cu2 124.9(2) . .
C14 N3 C10 118.2(3) . .
C14 N3 Cu1 127.3(2) . .
C10 N3 Cu1 114.5(2) . .
C15 N4 C19 118.3(3) . .
C15 N4 Cu1 114.7(2) . .
C19 N4 Cu1 126.9(2) . .
C21 N5 C25 118.4(3) . .
C21 N5 Cu2 115.6(2) . .
C25 N5 Cu2 126.0(2) . .
C26 N6 C30 118.0(3) . .
C26 N6 Cu2 115.6(2) . .
C30 N6 Cu2 126.4(2) . .
C31 N7 Cu2 150.3(3) . .
C31 N7 Cu1 131.8(3) . .
Cu2 N7 Cu1 77.53(10) . .
S2 N8 S1 122.3(2) . .
S4 N9 S3 123.7(2) . .
O2 S1 O1 118.16(18) . .
O2 S1 N8 113.3(2) . .
O1 S1 N8 114.64(18) . .
O2 S1 C33 105.32(18) . .
O1 S1 C33 103.82(16) . .
N8 S1 C33 98.50(18) . .
O3 S2 O4 118.08(17) . .
O3 S2 N8 115.02(18) . .
O4 S2 N8 109.97(18) . .
O3 S2 C34 102.9(2) . .
O4 S2 C34 102.7(2) . .
N8 S2 C34 106.4(2) . .
O6 S3 O5 116.9(3) . .
O6 S3 N9 113.3(2) . .
O5 S3 N9 116.4(2) . .
O6 S3 C35 104.1(2) . .
O5 S3 C35 104.0(2) . .
N9 S3 C35 99.0(2) . .
O8 S4 O7 118.70(19) . .
O8 S4 N9 108.59(19) . .
O7 S4 N9 115.42(19) . .
O8 S4 C36 103.9(2) . .
O7 S4 C36 104.1(2) . .
N9 S4 C36 104.3(2) . .
N7 Cu1 N1 138.56(11) . .
N7 Cu1 N4 114.74(11) . .
N1 Cu1 N4 92.87(11) . .
N7 Cu1 N3 118.34(11) . .
N1 Cu1 N3 90.85(11) . .
N4 Cu1 N3 89.09(11) . .
N7 Cu1 Cu2 50.48(8) . .
N1 Cu1 Cu2 88.14(8) . .
N4 Cu1 Cu2 136.39(8) . .
N3 Cu1 Cu2 134.50(8) . .
N7 Cu2 N2 138.83(11) . .
N7 Cu2 N6 120.90(11) . .
N2 Cu2 N6 90.78(11) . .
N7 Cu2 N5 113.69(11) . .
N2 Cu2 N5 90.22(11) . .
N6 Cu2 N5 89.33(11) . .
N7 Cu2 Cu1 51.99(8) . .
N2 Cu2 Cu1 86.85(8) . .
N6 Cu2 Cu1 141.47(8) . .
N5 Cu2 Cu1 129.09(8) . .
C75 Cl1 C70 61.4(3) . .
C71 C70 C75 115.9(7) . .
C71 C70 Cl1 121.8(6) . .
C75 C70 Cl1 54.5(3) . .
C72 C71 C70 116.5(9) . .
C72 C71 H71 121.7 . .
C70 C71 H71 121.7 . .
C71 C72 C73 127.7(10) . .
C71 C72 H72 116.1 . .
C73 C72 H72 116.1 . .
C74 C73 C72 112.1(13) . .
C74 C73 H73 124.0 . .
C72 C73 H73 124.0 . .
C75 C74 C73 124.2(10) 2 .
C75 C74 H74 117.9 2 .
C73 C74 H74 117.9 . .
C74 C75 Cl1 121.2(7) 2 .
C74 C75 C70 119.0(7) 2 .
Cl1 C75 C70 64.2(4) . .
C80 C80 C84 118.7(6) 2 .
C80 C80 H80 120.7 2 .
C84 C80 H80 120.7 . .
C82 C81 C80 122.0(8) . 2
C82 C81 H81 119.0 . .
C80 C81 H81 119.0 2 .
C83 C82 C81 119.9(8) . .
C83 C82 Cl3 121.2(6) . .
C81 C82 Cl3 118.9(7) . .
C82 C83 C84 119.1(8) . .
C82 C83 Cl2 120.0(7) . .
C84 C83 Cl2 120.9(8) . .
C83 C84 C80 121.6(8) . .
C83 C84 H84 119.2 . .
C80 C84 H84 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.327(4) .
C1 C2 1.405(5) .
C1 C9 1.538(4) .
C2 C3 1.368(5) .
C2 H2 0.9500 .
C3 C4 1.409(5) .
C3 H3 0.9500 .
C4 C8 1.408(5) .
C4 C5 1.414(5) .
C5 C6 1.363(5) .
C5 H5 0.9500 .
C6 C7 1.415(5) .
C6 H6 0.9500 .
C7 N2 1.325(4) .
C7 C20 1.535(4) .
C8 N2 1.364(4) .
C8 N1 1.364(4) .
C9 F1 1.387(4) .
C9 C10 1.535(5) .
C9 C15 1.538(5) .
C10 N3 1.346(4) .
C10 C11 1.385(5) .
C11 C12 1.386(5) .
C11 H11 0.9500 .
C12 C13 1.378(6) .
C12 H12 0.9500 .
C13 C14 1.383(5) .
C13 H13 0.9500 .
C14 N3 1.343(4) .
C14 H14 0.9500 .
C15 N4 1.343(4) .
C15 C16 1.389(5) .
C16 C17 1.388(5) .
C16 H16 0.9500 .
C17 C18 1.382(5) .
C17 H17 0.9500 .
C18 C19 1.383(5) .
C18 H18 0.9500 .
C19 N4 1.344(4) .
C19 H19 0.9500 .
C20 F2 1.386(4) .
C20 C26 1.539(5) .
C20 C21 1.544(5) .
C21 N5 1.340(4) .
C21 C22 1.381(5) .
C22 C23 1.390(5) .
C22 H22 0.9500 .
C23 C24 1.385(5) .
C23 H23 0.9500 .
C24 C25 1.381(5) .
C24 H24 0.9500 .
C25 N5 1.345(5) .
C25 H25 0.9500 .
C26 N6 1.341(4) .
C26 C27 1.385(5) .
C27 C28 1.386(5) .
C27 H27 0.9500 .
C28 C29 1.380(5) .
C28 H28 0.9500 .
C29 C30 1.380(5) .
C29 H29 0.9500 .
C30 N6 1.342(5) .
C30 H30 0.9500 .
C31 N7 1.143(4) .
C31 C32 1.455(5) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 F4 1.315(4) .
C33 F5 1.329(5) .
C33 F3 1.337(5) .
C33 S1 1.835(4) .
C34 F7 1.297(6) .
C34 F6 1.313(5) .
C34 F8 1.355(6) .
C34 S2 1.827(5) .
C35 F9 1.307(5) .
C35 F10 1.317(5) .
C35 F11 1.324(5) .
C35 S3 1.800(4) .
C36 F12 1.322(5) .
C36 F14 1.330(5) .
C36 F13 1.338(6) .
C36 S4 1.819(4) .
N1 Cu1 2.021(3) .
N2 Cu2 2.046(3) .
N3 Cu1 2.064(3) .
N4 Cu1 2.053(3) .
N5 Cu2 2.065(3) .
N6 Cu2 2.064(3) .
N7 Cu2 1.958(3) .
N7 Cu1 2.000(3) .
N8 S2 1.553(3) .
N8 S1 1.582(3) .
N9 S4 1.562(4) .
N9 S3 1.578(4) .
O1 S1 1.434(3) .
O2 S1 1.420(3) .
O3 S2 1.429(3) .
O4 S2 1.432(3) .
O5 S3 1.429(4) .
O6 S3 1.416(4) .
O7 S4 1.425(3) .
O8 S4 1.423(3) .
Cu1 Cu2 2.4779(5) .
Cl1 C75 1.699(8) .
Cl1 C70 1.878(9) .
C70 C71 1.467(14) .
C70 C75 1.832(11) .
C71 C72 1.366(12) .
C71 H71 0.9500 .
C72 C73 1.434(17) .
C72 H72 0.9500 .
C73 C74 1.428(14) .
C73 H73 0.9500 .
C74 C75 1.418(12) 2
C74 H74 0.9500 .
C75 C74 1.418(12) 2
C80 C80 1.379(13) 2
C80 C84 1.436(14) .
C80 H80 0.9500 .
C81 C82 1.382(12) .
C81 C80 1.411(12) 2
C81 H81 0.9500 .
C82 C83 1.378(12) .
C82 Cl3 1.747(8) .
C83 C84 1.378(14) .
C83 Cl2 1.731(9) .
C84 H84 0.9500 .
