#------------------------------------------------------------------------------
#$Date: 2019-11-25 10:49:22 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/01/4130147.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_4130147
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
'C36 H25 Cu2 F2 N6, C2 F6 N O4 S2, 2.5(C6 H5 F)'
_chemical_formula_sum            'C53 H37.5 Cu2 F10.5 N7 O4 S2'
_chemical_formula_weight         1227.10
_chemical_name_common            '[Cu2(Ph)DPFN](NTf2),2.5(C6H5F)'
_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                 91.370(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.1071(15)
_cell_length_b                   19.4719(13)
_cell_length_c                   22.4403(14)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.28
_cell_volume                     10093.9(11)
_computing_cell_refinement       'Bruker APEX2 v. 2014.11-0'
_computing_data_collection       'Bruker APEX2 v. 2014.11-0'
_computing_data_reduction        'Bruker APEX2 v. 2014.11-0'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            75126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_min         1.368
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.6647
_exptl_absorpt_correction_T_min  0.6096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       rod
_exptl_crystal_F_000             4968
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         9275
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0407P)²+28.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8067
_reflns_number_total             9275
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b00802_si_002.cif
_cod_data_source_block           shelx5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C53 H37.50 Cu2 F10.50 N7 O4 S2'
_cod_database_code               4130147
_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   0.870
_shelx_estimated_absorpt_t_max   0.980
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 0.73067(10) 0.65486(12) 0.29860(10) 0.0203(5) Uani 1 1 d . . . . .
C2 C 0.73801(11) 0.59642(12) 0.26278(11) 0.0254(5) Uani 1 1 d . . . . .
H2 H 0.7307 0.5518 0.2780 0.030 Uiso 1 1 calc R U . . .
C3 C 0.75577(12) 0.60495(13) 0.20592(11) 0.0283(6) Uani 1 1 d . . . . .
H3 H 0.7607 0.5662 0.1808 0.034 Uiso 1 1 calc R U . . .
C4 C 0.76691(11) 0.67151(12) 0.18438(11) 0.0244(5) Uani 1 1 d . . . . .
C5 C 0.78601(13) 0.68648(13) 0.12669(11) 0.0319(6) Uani 1 1 d . . . . .
H5 H 0.7915 0.6504 0.0989 0.038 Uiso 1 1 calc R U . . .
C6 C 0.79663(12) 0.75260(13) 0.11065(11) 0.0298(6) Uani 1 1 d . . . . .
H6 H 0.8102 0.7631 0.0721 0.036 Uiso 1 1 calc R U . . .
C7 C 0.78716(10) 0.80490(12) 0.15237(10) 0.0214(5) Uani 1 1 d . . . . .
C8 C 0.75909(10) 0.72735(12) 0.22354(10) 0.0202(5) Uani 1 1 d . . . . .
C9 C 0.70940(11) 0.64794(11) 0.36249(10) 0.0211(5) Uani 1 1 d . . . . .
C10 C 0.75305(10) 0.67533(12) 0.40904(10) 0.0204(5) Uani 1 1 d . . . . .
C11 C 0.77521(11) 0.63338(12) 0.45383(11) 0.0243(5) Uani 1 1 d . . . . .
H11 H 0.7628 0.5870 0.4570 0.029 Uiso 1 1 calc R U . . .
C12 C 0.81576(11) 0.66003(13) 0.49391(11) 0.0261(5) Uani 1 1 d . . . . .
H12 H 0.8318 0.6322 0.5249 0.031 Uiso 1 1 calc R U . . .
C13 C 0.83239(10) 0.72780(13) 0.48798(10) 0.0231(5) Uani 1 1 d . . . . .
H13 H 0.8612 0.7470 0.5138 0.028 Uiso 1 1 calc R U . . .
C14 C 0.80619(10) 0.76702(12) 0.44363(10) 0.0209(5) Uani 1 1 d . . . . .
H14 H 0.8164 0.8141 0.4409 0.025 Uiso 1 1 calc R U . . .
C15 C 0.64939(11) 0.67975(12) 0.36888(10) 0.0226(5) Uani 1 1 d . . . . .
C16 C 0.60224(12) 0.63958(14) 0.38399(12) 0.0306(6) Uani 1 1 d . . . . .
H16 H 0.6065 0.5917 0.3908 0.037 Uiso 1 1 calc R U . . .
C17 C 0.54918(12) 0.67120(15) 0.38880(13) 0.0366(6) Uani 1 1 d . . . . .
H17 H 0.5160 0.6450 0.3983 0.044 Uiso 1 1 calc R U . . .
C18 C 0.54457(12) 0.74101(15) 0.37984(13) 0.0354(6) Uani 1 1 d . . . . .
H18 H 0.5084 0.7636 0.3830 0.042 Uiso 1 1 calc R U . . .
C19 C 0.59414(11) 0.77752(14) 0.36607(11) 0.0276(5) Uani 1 1 d . . . . .
H19 H 0.5912 0.8258 0.3608 0.033 Uiso 1 1 calc R U . . .
C20 C 0.79638(11) 0.88034(12) 0.13558(10) 0.0225(5) Uani 1 1 d . . . . .
C21 C 0.84164(10) 0.91739(12) 0.17448(11) 0.0225(5) Uani 1 1 d . . . . .
C22 C 0.89085(11) 0.94514(13) 0.14950(12) 0.0296(6) Uani 1 1 d . . . . .
H22 H 0.8977 0.9403 0.1081 0.035 Uiso 1 1 calc R U . . .
C23 C 0.92937(12) 0.97970(15) 0.18618(13) 0.0358(6) Uani 1 1 d . . . . .
H23 H 0.9635 0.9990 0.1704 0.043 Uiso 1 1 calc R U . . .
C24 C 0.91812(12) 0.98614(14) 0.24609(13) 0.0344(6) Uani 1 1 d . . . . .
H24 H 0.9443 1.0099 0.2720 0.041 Uiso 1 1 calc R U . . .
C25 C 0.86819(11) 0.95735(13) 0.26752(11) 0.0273(5) Uani 1 1 d . . . . .
H25 H 0.8604 0.9620 0.3087 0.033 Uiso 1 1 calc R U . . .
C26 C 0.73869(10) 0.91881(11) 0.13411(10) 0.0210(5) Uani 1 1 d . . . . .
C27 C 0.71582(11) 0.94454(13) 0.08102(11) 0.0271(5) Uani 1 1 d . . . . .
H27 H 0.7356 0.9386 0.0448 0.033 Uiso 1 1 calc R U . . .
C28 C 0.66369(12) 0.97891(13) 0.08191(12) 0.0303(6) Uani 1 1 d . . . . .
H28 H 0.6470 0.9971 0.0462 0.036 Uiso 1 1 calc R U . . .
C29 C 0.63594(12) 0.98668(13) 0.13552(12) 0.0294(6) Uani 1 1 d . . . . .
H29 H 0.6000 1.0102 0.1373 0.035 Uiso 1 1 calc R U . . .
C30 C 0.66189(11) 0.95933(13) 0.18631(11) 0.0259(5) Uani 1 1 d . . . . .
H30 H 0.6429 0.9648 0.2231 0.031 Uiso 1 1 calc R U . . .
C31 C 0.72431(10) 0.90404(11) 0.34337(10) 0.0194(5) Uani 1 1 d . . . . .
C32 C 0.76494(11) 0.93297(12) 0.38441(10) 0.0229(5) Uani 1 1 d . . . . .
H32 H 0.8035 0.9161 0.3848 0.028 Uiso 1 1 calc R U . . .
C33 C 0.75106(12) 0.98487(12) 0.42415(11) 0.0278(6) Uani 1 1 d . . . . .
H33 H 0.7798 1.0026 0.4509 0.033 Uiso 1 1 calc R U . . .
C34 C 0.69522(13) 1.01077(12) 0.42464(11) 0.0293(6) Uani 1 1 d . . . . .
H34 H 0.6854 1.0458 0.4521 0.035 Uiso 1 1 calc R U . . .
C35 C 0.65368(12) 0.98521(12) 0.38466(11) 0.0276(6) Uani 1 1 d . . . . .
H35 H 0.6154 1.0030 0.3844 0.033 Uiso 1 1 calc R U . . .
C36 C 0.66833(11) 0.93377(12) 0.34523(10) 0.0228(5) Uani 1 1 d . . . . .
H36 H 0.6394 0.9175 0.3180 0.027 Uiso 1 1 calc R U . . .
C38 C 0.53458(17) 0.60570(18) 0.55588(15) 0.0493(8) Uani 1 1 d . . . . .
C51 C 0.63753(15) 0.26592(18) 0.58514(14) 0.0466(8) Uani 1 1 d . . . . .
C52 C 0.62779(17) 0.33448(18) 0.59388(19) 0.0606(10) Uani 1 1 d . . . . .
H52 H 0.6315 0.3666 0.5624 0.073 Uiso 1 1 calc R U . . .
C53 C 0.61249(18) 0.3551(2) 0.6497(2) 0.0747(14) Uani 1 1 d . . . . .
H53 H 0.6054 0.4024 0.6571 0.090 Uiso 1 1 calc R U . . .
C54 C 0.60732(16) 0.3086(3) 0.69503(18) 0.0709(13) Uani 1 1 d . . . . .
H54 H 0.5972 0.3236 0.7337 0.085 Uiso 1 1 calc R U . . .
C55 C 0.61684(14) 0.2405(2) 0.68441(15) 0.0555(9) Uani 1 1 d . . . . .
H55 H 0.6131 0.2083 0.7158 0.067 Uiso 1 1 calc R U . . .
C56 C 0.63167(14) 0.21837(17) 0.62902(14) 0.0451(7) Uani 1 1 d . . . . .
H56 H 0.6377 0.1710 0.6214 0.054 Uiso 1 1 calc R U . . .
C59 C 0.39410(17) 0.8553(2) 0.7669(2) 0.0660(11) Uani 1 1 d . . . . .
H59 H 0.3842 0.9026 0.7669 0.079 Uiso 1 1 calc R U . A 9
C60 C 0.39185(17) 0.8194(3) 0.8167(2) 0.0741(12) Uani 1 1 d . . . . .
H60 H 0.3807 0.8410 0.8526 0.089 Uiso 1 1 calc R U . . .
C61 C 0.40532(19) 0.7523(3) 0.8167(3) 0.0908(17) Uani 1 1 d . . . . .
H61 H 0.4027 0.7269 0.8526 0.109 Uiso 1 1 calc R U . . .
C62 C 0.42285(18) 0.7191(2) 0.7656(3) 0.095(2) Uani 1 1 d . . . . .
H62 H 0.4330 0.6718 0.7661 0.115 Uiso 1 1 calc R U . B 9
C63 C 0.5000 0.1163(3) 0.7500 0.0513(12) Uani 1 2 d S T P . .
C64 C 0.49820(14) 0.0831(2) 0.69742(18) 0.0597(10) Uani 1 1 d . . . . .
H64 H 0.4976 0.1080 0.6610 0.072 Uiso 1 1 calc R U . . .
C65 C 0.49717(15) 0.0119(2) 0.6975(2) 0.0708(12) Uani 1 1 d . . . . .
H65 H 0.4945 -0.0124 0.6609 0.085 Uiso 1 1 calc R U . . .
C66 C 0.5000 -0.0232(3) 0.7500 0.078(2) Uani 1 2 d S T P . .
H66 H 0.5000 -0.0720 0.7500 0.094 Uiso 1 2 calc R U P . .
N1 N 0.74035(8) 0.71839(9) 0.28007(8) 0.0189(4) Uani 1 1 d . . . . .
N2 N 0.76922(8) 0.79382(9) 0.20706(8) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.76701(8) 0.74198(9) 0.40416(8) 0.0182(4) Uani 1 1 d . . . . .
N4 N 0.64582(8) 0.74767(10) 0.35997(8) 0.0213(4) Uani 1 1 d . . . . .
N5 N 0.83020(9) 0.92315(10) 0.23262(9) 0.0226(4) Uani 1 1 d . . . . .
N6 N 0.71240(9) 0.92548(10) 0.18640(9) 0.0217(4) Uani 1 1 d . . . . .
N8 N 0.47822(19) 0.4914(2) 0.52985(19) 0.0305(10) Uani 0.5 1 d . . P D .
F1 F 0.70363(6) 0.57758(6) 0.37319(6) 0.0272(3) Uani 1 1 d . . . . .
F2 F 0.81671(6) 0.88063(7) 0.07754(6) 0.0284(3) Uani 1 1 d . . . . .
F50 F 0.65325(11) 0.24393(14) 0.53053(9) 0.0785(7) Uani 1 1 d . . . . .
F52 F 0.5000 0.18614(19) 0.7500 0.0915(11) Uani 1 2 d S T P . .
S2 S 0.54543(3) 0.51505(4) 0.53958(4) 0.04124(18) Uani 1 1 d . . . . .
Cu1 Cu 0.72406(2) 0.79976(2) 0.33758(2) 0.01763(8) Uani 1 1 d . . . . .
Cu2 Cu 0.75281(2) 0.87745(2) 0.26216(2) 0.01839(8) Uani 1 1 d . . . . .
S1 S 0.5237(3) 0.9342(3) 0.4998(4) 0.089(2) Uani 0.475(7) 1 d . . P C 1
O1 O 0.5499(4) 0.8917(4) 0.4504(4) 0.090(3) Uani 0.475(7) 1 d . . P C 1
O2 O 0.5541(5) 0.9297(7) 0.5515(3) 0.135(5) Uani 0.475(7) 1 d . . P C 1
C37 C 0.4651(9) 0.8762(9) 0.5104(5) 0.046(2) Uani 0.475(7) 1 d . . P C 1
F3 F 0.4326(4) 0.8623(4) 0.4653(5) 0.146(5) Uani 0.475(7) 1 d . . P C 1
F4 F 0.4856(5) 0.8168(5) 0.5377(4) 0.076(3) Uani 0.475(7) 1 d . . P C 1
F5 F 0.4358(4) 0.8944(5) 0.5588(5) 0.123(4) Uani 0.475(7) 1 d . U P C 1
N7A N 0.4970(5) 0.9950(5) 0.4627(5) 0.021(2) Uiso 0.238(3) 1 d . . P C 1
S1A S 0.51830(17) 0.9321(2) 0.49348(16) 0.0395(9) Uani 0.525(7) 1 d . . P C 2
O1A O 0.5005(8) 0.9347(4) 0.4368(3) 0.204(7) Uani 0.525(7) 1 d . . P C 2
O2A O 0.5720(3) 0.9215(5) 0.5093(9) 0.189(8) Uani 0.525(7) 1 d . . P C 2
C37A C 0.4676(8) 0.8779(8) 0.5334(4) 0.046(2) Uani 0.525(7) 1 d . . P C 2
F3A F 0.4160(2) 0.9003(4) 0.5200(6) 0.132(5) Uani 0.525(7) 1 d . . P C 2
F4A F 0.4759(3) 0.8148(4) 0.5104(4) 0.0606(18) Uani 0.525(7) 1 d . . P C 2
F5A F 0.4835(8) 0.8814(5) 0.5885(3) 0.220(7) Uani 0.525(7) 1 d . . P C 2
N7B N 0.4827(7) 0.9944(8) 0.4762(7) 0.060(4) Uiso 0.262(3) 1 d . . P C 2
O3 O 0.6110(2) 0.5067(3) 0.5311(3) 0.0653(19) Uani 0.493(7) 1 d . . P D 3
O4 O 0.5211(2) 0.4742(2) 0.5802(2) 0.0429(16) Uani 0.493(7) 1 d . . P D 3
O3A O 0.5815(2) 0.5123(2) 0.4968(2) 0.0474(16) Uani 0.507(7) 1 d . . P D 4
O4A O 0.5582(3) 0.4935(3) 0.6016(2) 0.0539(17) Uani 0.507(7) 1 d . . P D 4
F6 F 0.5820(3) 0.6415(4) 0.5573(4) 0.090(3) Uani 0.508(8) 1 d . . P E 7
F7 F 0.5049(2) 0.6226(2) 0.6046(2) 0.0565(18) Uani 0.508(8) 1 d . . P E 7
F8 F 0.5005(3) 0.6382(2) 0.5111(3) 0.072(2) Uani 0.508(8) 1 d . . P E 7
F6A F 0.5689(3) 0.6438(3) 0.5253(3) 0.0636(18) Uani 0.492(8) 1 d . . P E 8
F7A F 0.5548(4) 0.6091(3) 0.6139(2) 0.093(3) Uani 0.492(8) 1 d . . P E 8
F8A F 0.4832(2) 0.6196(2) 0.5511(3) 0.0591(19) Uani 0.492(8) 1 d . . P E 8
C57 C 0.42493(17) 0.7578(3) 0.7139(2) 0.0761(14) Uani 0.658(8) 1 d . . P F 9
C58 C 0.41053(17) 0.8246(2) 0.71561(19) 0.0634(10) Uani 0.658(8) 1 d . . P F 9
H58 H 0.4119 0.8511 0.6801 0.076 Uiso 0.658(8) 1 calc R U P F 9
F51 F 0.4386(2) 0.7233(3) 0.6661(3) 0.145(3) Uani 0.658(8) 1 d . . P F 9
C57A C 0.42493(17) 0.7578(3) 0.7139(2) 0.0761(14) Uani 0.342(8) 1 d . . P F 10
H57A H 0.4364 0.7373 0.6776 0.091 Uiso 0.342(8) 1 calc R U P F 10
C58A C 0.41053(17) 0.8246(2) 0.71561(19) 0.0634(10) Uani 0.342(8) 1 d . . P F
10
F51A F 0.4089(6) 0.8664(7) 0.6703(6) 0.171(7) Uani 0.342(8) 1 d . . P F 10
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'
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 123.5(2) . .
N1 C1 C9 115.84(19) . .
C2 C1 C9 120.6(2) . .
C3 C2 C1 118.7(2) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 C4 119.7(2) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 124.7(2) . .
C5 C4 C8 117.4(2) . .
C3 C4 C8 117.9(2) . .
C6 C5 C4 120.1(2) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C5 C6 C7 118.5(2) . .
C5 C6 H6 120.7 . .
C7 C6 H6 120.7 . .
N2 C7 C6 123.9(2) . .
N2 C7 C20 115.65(19) . .
C6 C7 C20 120.4(2) . .
N1 C8 N2 115.69(19) . .
N1 C8 C4 122.0(2) . .
N2 C8 C4 122.4(2) . .
F1 C9 C15 106.90(18) . .
F1 C9 C10 106.75(18) . .
C15 C9 C10 112.29(19) . .
F1 C9 C1 106.31(18) . .
C15 C9 C1 111.35(19) . .
C10 C9 C1 112.76(19) . .
N3 C10 C11 123.0(2) . .
N3 C10 C9 115.91(19) . .
C11 C10 C9 121.1(2) . .
C10 C11 C12 118.9(2) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C13 C12 C11 118.7(2) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 C14 118.6(2) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
N3 C14 C13 123.4(2) . .
N3 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
N4 C15 C16 123.1(2) . .
N4 C15 C9 116.0(2) . .
C16 C15 C9 120.9(2) . .
C17 C16 C15 118.1(2) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
C18 C17 C16 119.7(2) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 118.4(3) . .
C17 C18 H18 120.8 . .
C19 C18 H18 120.8 . .
N4 C19 C18 122.9(2) . .
N4 C19 H19 118.6 . .
C18 C19 H19 118.6 . .
F2 C20 C21 106.89(18) . .
F2 C20 C26 106.90(19) . .
C21 C20 C26 111.45(19) . .
F2 C20 C7 106.57(18) . .
C21 C20 C7 114.2(2) . .
C26 C20 C7 110.41(19) . .
N5 C21 C22 122.8(2) . .
N5 C21 C20 116.6(2) . .
C22 C21 C20 120.6(2) . .
C23 C22 C21 118.3(2) . .
C23 C22 H22 120.9 . .
C21 C22 H22 120.9 . .
C22 C23 C24 119.6(2) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C25 C24 C23 118.7(3) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
N5 C25 C24 122.7(2) . .
N5 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
N6 C26 C27 123.1(2) . .
N6 C26 C20 116.2(2) . .
C27 C26 C20 120.7(2) . .
C28 C27 C26 118.6(2) . .
C28 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
C27 C28 C29 119.2(2) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C30 C29 C28 118.3(2) . .
C30 C29 H29 120.9 . .
C28 C29 H29 120.9 . .
N6 C30 C29 123.5(2) . .
N6 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
C32 C31 C36 114.2(2) . .
C32 C31 Cu2 117.60(16) . .
C36 C31 Cu2 116.64(17) . .
C32 C31 Cu1 116.06(16) . .
C36 C31 Cu1 114.07(16) . .
Cu2 C31 Cu1 71.77(7) . .
C33 C32 C31 123.1(2) . .
C33 C32 H32 118.4 . .
C31 C32 H32 118.4 . .
C34 C33 C32 119.9(2) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 119.6(2) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C36 C35 C34 119.7(2) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C31 123.5(2) . .
C35 C36 H36 118.3 . .
C31 C36 H36 118.3 . .
F8A C38 F6A 115.7(5) . .
F6 C38 F7 107.1(4) . .
F8A C38 F7A 112.3(5) . .
F6A C38 F7A 106.0(4) . .
F6 C38 F8 103.5(5) . .
F7 C38 F8 100.5(4) . .
F8A C38 S2 109.6(3) . .
F6A C38 S2 111.1(4) . .
F6 C38 S2 113.9(4) . .
F7 C38 S2 118.4(3) . .
F7A C38 S2 101.1(3) . .
F8 C38 S2 111.6(3) . .
F50 C51 C56 118.2(3) . .
F50 C51 C52 119.1(3) . .
C56 C51 C52 122.7(3) . .
C51 C52 C53 117.6(4) . .
C51 C52 H52 121.2 . .
C53 C52 H52 121.2 . .
C54 C53 C52 121.0(4) . .
C54 C53 H53 119.5 . .
C52 C53 H53 119.5 . .
C55 C54 C53 119.7(4) . .
C55 C54 H54 120.2 . .
C53 C54 H54 120.2 . .
C54 C55 C56 120.7(4) . .
C54 C55 H55 119.7 . .
C56 C55 H55 119.7 . .
C51 C56 C55 118.3(3) . .
C51 C56 H56 120.8 . .
C55 C56 H56 120.8 . .
C60 C59 C58A 120.1(4) . .
C60 C59 C58 120.1(4) . .
C60 C59 H59 119.9 . .
C58 C59 H59 119.9 . .
C59 C60 C61 120.0(5) . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C60 C61 C62 121.9(5) . .
C60 C61 H61 119.0 . .
C62 C61 H61 119.0 . .
C61 C62 C57A 117.1(4) . .
C61 C62 C57 117.1(4) . .
C61 C62 H62 121.4 . .
C57 C62 H62 121.4 . .
C64 C63 C64 122.6(5) 2_656 .
C64 C63 F52 118.7(3) 2_656 .
C64 C63 F52 118.7(3) . .
C63 C64 C65 118.6(4) . .
C63 C64 H64 120.7 . .
C65 C64 H64 120.7 . .
C66 C65 C64 120.2(4) . .
C66 C65 H65 119.9 . .
C64 C65 H65 119.9 . .
C65 C66 C65 119.7(6) 2_656 .
C65 C66 H66 120.1 2_656 .
C65 C66 H66 120.1 . .
C1 N1 C8 118.14(19) . .
C1 N1 Cu1 118.75(15) . .
C8 N1 Cu1 123.09(15) . .
C7 N2 C8 117.69(19) . .
C7 N2 Cu2 119.24(15) . .
C8 N2 Cu2 122.96(15) . .
C10 N3 C14 117.2(2) . .
C10 N3 Cu1 117.74(15) . .
C14 N3 Cu1 125.04(15) . .
C19 N4 C15 117.7(2) . .
C19 N4 Cu1 125.34(17) . .
C15 N4 Cu1 116.92(16) . .
C25 N5 C21 117.9(2) . .
C25 N5 Cu2 124.91(16) . .
C21 N5 Cu2 117.16(16) . .
C26 N6 C30 117.3(2) . .
C26 N6 Cu2 117.11(16) . .
C30 N6 Cu2 125.50(16) . .
O3A N8 S2 159.4(4) 5_666 .
O4 N8 S2 50.3(2) . .
O3A N8 S2 48.2(2) 5_666 5_666
O4 N8 S2 151.9(4) . 5_666
S2 N8 S2 116.3(2) . 5_666
O3A N8 N8 104.4(4) 5_666 5_666
O4 N8 N8 103.7(4) . 5_666
S2 N8 N8 58.5(2) . 5_666
S2 N8 N8 57.7(3) 5_666 5_666
O3A S2 O4A 124.9(3) . .
O4 S2 O3 116.7(3) . .
O3A S2 N8 121.4(3) . .
O4 S2 N8 60.8(3) . .
O4A S2 N8 102.4(3) . .
O3 S2 N8 153.0(3) . .
O3A S2 N8 59.8(3) . 5_666
O4 S2 N8 117.6(3) . 5_666
O4A S2 N8 157.8(3) . 5_666
O3 S2 N8 100.4(3) . 5_666
N8 S2 N8 63.7(2) . 5_666
O3A S2 C38 106.6(2) . .
O4 S2 C38 112.1(2) . .
O4A S2 C38 96.4(2) . .
O3 S2 C38 105.5(3) . .
N8 S2 C38 99.5(2) . .
N8 S2 C38 102.7(2) 5_666 .
C31 Cu1 N1 142.96(8) . .
C31 Cu1 N3 119.25(8) . .
N1 Cu1 N3 86.78(7) . .
C31 Cu1 N4 117.29(8) . .
N1 Cu1 N4 87.20(8) . .
N3 Cu1 N4 88.09(7) . .
C31 Cu1 Cu2 53.83(6) . .
N1 Cu1 Cu2 89.15(5) . .
N3 Cu1 Cu2 135.41(5) . .
N4 Cu1 Cu2 136.05(5) . .
C31 Cu2 N2 143.42(8) . .
C31 Cu2 N5 118.08(9) . .
N2 Cu2 N5 88.61(8) . .
C31 Cu2 N6 117.40(8) . .
N2 Cu2 N6 87.26(7) . .
N5 Cu2 N6 85.60(8) . .
C31 Cu2 Cu1 54.40(6) . .
N2 Cu2 Cu1 89.03(5) . .
N5 Cu2 Cu1 137.97(6) . .
N6 Cu2 Cu1 136.16(5) . .
O2 S1 O1 112.6(8) . .
O2 S1 N7A 134.3(9) . .
O1 S1 N7A 100.5(7) . .
O2 S1 N7A 76.9(8) . 5_676
O1 S1 N7A 158.2(7) . 5_676
N7A S1 N7A 62.3(7) . 5_676
O2 S1 C37 103.1(7) . .
O1 S1 C37 94.0(7) . .
N7A S1 C37 105.0(8) . .
N7A S1 C37 103.0(7) 5_676 .
F3 C37 F5 113.6(17) . .
F3 C37 F4 111.3(13) . .
F5 C37 F4 92.1(10) . .
F3 C37 S1 117.5(10) . .
F5 C37 S1 109.8(11) . .
F4 C37 S1 109.5(14) . .
S1 N7A N7A 62.5(7) . 5_676
S1 N7A S1 117.7(7) . 5_676
N7A N7A S1 55.2(6) 5_676 5_676
O2A S1A O1A 122.7(10) . .
O2A S1A N7B 135.2(8) . .
O1A S1A N7B 64.5(7) . .
O2A S1A N7B 92.8(9) . 5_676
O1A S1A N7B 111.7(7) . 5_676
N7B S1A N7B 51.1(9) . 5_676
O2A S1A C37A 113.1(9) . .
O1A S1A C37A 107.7(8) . .
N7B S1A C37A 103.8(8) . .
N7B S1A C37A 107.2(7) 5_676 .
S1A O1A N7B 63.6(6) . .
F5A C37A F3A 116.5(12) . .
F5A C37A F4A 112.2(13) . .
F3A C37A F4A 110.7(13) . .
F5A C37A S1A 105.7(12) . .
F3A C37A S1A 106.8(10) . .
F4A C37A S1A 103.9(8) . .
N7B N7B S1A 67.2(12) 5_676 .
N7B N7B O1A 115.0(17) 5_676 .
S1A N7B O1A 51.9(7) . .
N7B N7B S1A 61.6(11) 5_676 5_676
S1A N7B S1A 128.9(9) . 5_676
O1A N7B S1A 160.9(13) . 5_676
S2 O4 N8 68.9(3) . .
S2 O3A N8 72.0(3) . 5_666
F51 C57 C58 125.7(6) . .
F51 C57 C62 114.9(6) . .
C58 C57 C62 119.2(4) . .
C57 C58 C59 121.6(4) . .
C57 C58 H58 119.2 . .
C59 C58 H58 119.2 . .
C58A C57A C62 119.2(4) . .
C58A C57A H57A 120.4 . .
C62 C57A H57A 120.4 . .
F51A C58A C57A 125.8(9) . .
F51A C58A C59 112.5(9) . .
C57A C58A C59 121.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.326(3) .
C1 C2 1.406(3) .
C1 C9 1.533(3) .
C2 C3 1.360(4) .
C2 H2 0.9500 .
C3 C4 1.409(3) .
C3 H3 0.9500 .
C4 C5 1.408(4) .
C4 C8 1.412(3) .
C5 C6 1.361(4) .
C5 H5 0.9500 .
C6 C7 1.404(3) .
C6 H6 0.9500 .
C7 N2 1.322(3) .
C7 C20 1.533(3) .
C8 N1 1.361(3) .
C8 N2 1.368(3) .
C9 F1 1.398(2) .
C9 C15 1.528(3) .
C9 C10 1.531(3) .
C10 N3 1.342(3) .
C10 C11 1.384(3) .
C11 C12 1.384(4) .
C11 H11 0.9500 .
C12 C13 1.382(4) .
C12 H12 0.9500 .
C13 C14 1.382(3) .
C13 H13 0.9500 .
C14 N3 1.343(3) .
C14 H14 0.9500 .
C15 N4 1.340(3) .
C15 C16 1.390(3) .
C16 C17 1.379(4) .
C16 H16 0.9500 .
C17 C18 1.378(4) .
C17 H17 0.9500 .
C18 C19 1.389(4) .
C18 H18 0.9500 .
C19 N4 1.338(3) .
C19 H19 0.9500 .
C20 F2 1.395(3) .
C20 C21 1.527(3) .
C20 C26 1.529(3) .
C21 N5 1.342(3) .
C21 C22 1.389(3) .
C22 C23 1.374(4) .
C22 H22 0.9500 .
C23 C24 1.381(4) .
C23 H23 0.9500 .
C24 C25 1.380(4) .
C24 H24 0.9500 .
C25 N5 1.340(3) .
C25 H25 0.9500 .
C26 N6 1.340(3) .
C26 C27 1.386(3) .
C27 C28 1.378(4) .
C27 H27 0.9500 .
C28 C29 1.385(4) .
C28 H28 0.9500 .
C29 C30 1.382(4) .
C29 H29 0.9500 .
C30 N6 1.340(3) .
C30 H30 0.9500 .
C31 C32 1.416(3) .
C31 C36 1.419(3) .
C31 Cu2 2.020(2) .
C31 Cu1 2.034(2) .
C32 C33 1.390(3) .
C32 H32 0.9500 .
C33 C34 1.386(4) .
C33 H33 0.9500 .
C34 C35 1.390(4) .
C34 H34 0.9500 .
C35 C36 1.384(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C38 F8A 1.220(6) .
C38 F6A 1.293(7) .
C38 F6 1.299(7) .
C38 F7 1.345(5) .
C38 F7A 1.375(6) .
C38 F8 1.412(6) .
C38 S2 1.821(4) .
C51 F50 1.356(4) .
C51 C56 1.361(4) .
C51 C52 1.369(5) .
C52 C53 1.371(6) .
C52 H52 0.9500 .
C53 C54 1.369(7) .
C53 H53 0.9500 .
C54 C55 1.365(6) .
C54 H54 0.9500 .
C55 C56 1.367(5) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C59 C60 1.321(6) .
C59 C58A 1.359(6) .
C59 C58 1.359(6) .
C59 H59 0.9500 .
C60 C61 1.342(7) .
C60 H60 0.9500 .
C61 C62 1.384(8) .
C61 H61 0.9500 .
C62 C57A 1.386(7) .
C62 C57 1.386(7) .
C62 H62 0.9500 .
C63 C64 1.345(5) 2_656
C63 C64 1.345(5) .
C63 F52 1.359(6) .
C64 C65 1.387(6) .
C64 H64 0.9500 .
C65 C66 1.362(6) .
C65 H65 0.9500 .
C66 C65 1.362(6) 2_656
C66 H66 0.9500 .
N1 Cu1 2.0836(19) .
N2 Cu2 2.0848(19) .
N3 Cu1 2.1007(19) .
N4 Cu1 2.1432(19) .
N5 Cu2 2.118(2) .
N6 Cu2 2.135(2) .
N8 O3A 1.493(7) 5_666
N8 O4 1.523(7) .
N8 S2 1.630(4) .
N8 S2 1.643(5) 5_666
N8 N8 1.728(8) 5_666
S2 O3A 1.288(4) .
S2 O4 1.343(4) .
S2 O4A 1.478(5) .
S2 O3 1.539(5) .
S2 N8 1.643(5) 5_666
Cu1 Cu2 2.3766(4) .
S1 O2 1.343(11) .
S1 O1 1.520(9) .
S1 N7A 1.565(13) .
S1 N7A 1.691(12) 5_676
S1 C37 1.78(2) .
C37 F3 1.274(19) .
C37 F5 1.340(13) .
C37 F4 1.39(2) .
N7A N7A 1.69(2) 5_676
N7A S1 1.691(12) 5_676
S1A O2A 1.298(10) .
S1A O1A 1.328(12) .
S1A N7B 1.512(16) .
S1A N7B 1.584(15) 5_676
S1A C37A 1.827(15) .
O1A N7B 1.523(17) .
C37A F5A 1.282(14) .
C37A F3A 1.30(2) .
C37A F4A 1.348(17) .
N7B N7B 1.34(3) 5_676
N7B S1A 1.584(15) 5_676
O3A N8 1.493(7) 5_666
C57 F51 1.309(6) .
C57 C58 1.345(6) .
C58 H58 0.9500 .
C57A C58A 1.345(6) .
C57A H57A 0.9500 .
C58A F51A 1.302(11) .
