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#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/83/7228367.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_7228367
loop_
_publ_author_name
'Rice, Craig'
'Jewsbury, R. A.'
'Dunmore, Rachel Ellen'
'Bullock, Samantha'
'Faulkner, Robert Allan'
_publ_section_title
;
 A Structural Study of Dithizone Coordination Chemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00580F
_journal_year                    2017
_chemical_formula_sum            'C106 H92 B2 Cl4 Cu8 F8 K2 N32 S8'
_chemical_formula_weight         2972.53
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.798(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.5024(16)
_cell_length_b                   15.5709(8)
_cell_length_c                   28.1201(16)
_cell_measurement_reflns_used    1426
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.8703
_cell_measurement_theta_min      2.5521
_cell_volume                     12521.6(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_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  0.1094
_diffrn_reflns_av_unetI/netI     0.1762
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26444
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.384
_diffrn_reflns_theta_min         1.489
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         12715
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0752
_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)+(0.0931P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.2146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6182
_reflns_number_total             12715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00580f2.cif
_cod_data_source_block           mo_Sam_DPTCCuBF_2_0m
_cod_database_code               7228367
_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.
;
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
Cu1 Cu 0.58136(3) 0.25915(7) 0.34139(4) 0.0207(3) Uani 1 1 d . . . . .
Cu2 Cu 0.54389(3) 0.48357(7) 0.27911(4) 0.0197(3) Uani 1 1 d . . . . .
Cu3 Cu 0.54971(3) 0.39863(7) 0.36088(4) 0.0207(3) Uani 1 1 d . . . . .
Cu4 Cu 0.50594(3) 0.17023(7) 0.29789(4) 0.0213(3) Uani 1 1 d . . . . .
S5 S 0.56753(7) 0.18101(14) 0.26752(8) 0.0209(5) Uani 1 1 d . . . . .
S6 S 0.51314(7) 0.27045(14) 0.36023(8) 0.0195(5) Uani 1 1 d . . . . .
S7 S 0.51779(7) 0.47241(14) 0.19001(8) 0.0186(5) Uani 1 1 d . . . . .
S8 S 0.59988(7) 0.38227(14) 0.31203(8) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.5868(3) 0.6045(6) 0.1078(4) 0.031(2) Uani 1 1 d . . . . .
C1 C 0.6864(3) 0.0575(6) 0.2611(4) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.7013(3) 0.1012(7) 0.2278(4) 0.041(3) Uani 1 1 d . . . . .
H6 H 0.6837 0.1477 0.2070 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6285(3) 0.5649(7) 0.1135(4) 0.040(3) Uani 1 1 d . . . . .
H9 H 0.6402 0.5169 0.1361 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6527(3) 0.5967(7) 0.0858(4) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.6807 0.5696 0.0886 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5945(3) 0.7064(6) 0.0485(4) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.5832 0.7550 0.0263 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7422(3) 0.0756(8) 0.2256(5) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.7527 0.1043 0.2027 0.064 Uiso 1 1 calc R U . . .
C10 C 0.5697(3) 0.6747(6) 0.0750(4) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.5411 0.7008 0.0707 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7677(3) 0.0101(8) 0.2555(5) 0.056(4) Uani 1 1 d . . . . .
H4 H 0.7963 -0.0063 0.2544 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6360(4) 0.6670(7) 0.0544(4) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.6531 0.6895 0.0363 0.056 Uiso 1 1 calc R U . . .
C2 C 0.7116(3) -0.0102(7) 0.2926(4) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.7015 -0.0389 0.3159 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7516(4) -0.0331(8) 0.2882(5) 0.063(4) Uani 1 1 d . . . . .
H3 H 0.7692 -0.0803 0.3082 0.076 Uiso 1 1 calc R U . . .
C17 C 0.5764(4) 0.6666(6) 0.2920(5) 0.047(2) Uani 1 1 d . U . . .
C14 C 0.6384(3) 0.6956(8) 0.2667(4) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.6634 0.6751 0.2593 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6116(3) 0.6373(7) 0.2809(4) 0.041(3) Uani 1 1 d . . . . .
H15 H 0.6182 0.5775 0.2826 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6290(4) 0.7796(7) 0.2637(5) 0.057(2) Uani 1 1 d . U . . .
H13 H 0.6474 0.8186 0.2544 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5663(4) 0.7535(7) 0.2872(5) 0.0545(19) Uani 1 1 d . U . . .
H16 H 0.5407 0.7750 0.2931 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5937(4) 0.8089(7) 0.2738(5) 0.0585(19) Uani 1 1 d . U . . .
H18 H 0.5874 0.8688 0.2717 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8247(4) 0.3879(9) 0.3723(5) 0.062(4) Uani 1 1 d . . . . .
H23 H 0.8513 0.4198 0.3947 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7426(3) 0.3607(7) 0.3371(4) 0.039(3) Uani 1 1 d . . . . .
C20 C 0.7478(3) 0.2974(8) 0.3068(4) 0.049(3) Uani 1 1 d . . . . .
H20 H 0.7210 0.2660 0.2843 0.058 Uiso 1 1 calc R U . . .
C22 C 0.8300(4) 0.3231(10) 0.3420(5) 0.070(4) Uani 1 1 d . . . . .
H22 H 0.8602 0.3095 0.3442 0.085 Uiso 1 1 calc R U . . .
C21 C 0.7906(4) 0.2771(9) 0.3078(5) 0.068(4) Uani 1 1 d . . . . .
H21 H 0.7935 0.2331 0.2860 0.081 Uiso 1 1 calc R U . . .
C24 C 0.5075(3) -0.0101(6) 0.3379(4) 0.032(2) Uani 1 1 d . . . . .
C29 C 0.4682(3) 0.0183(6) 0.3441(4) 0.032(2) Uani 1 1 d . . . . .
H29 H 0.4580 0.0760 0.3358 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4438(3) -0.0373(7) 0.3624(4) 0.040(3) Uani 1 1 d . . . . .
H28 H 0.4171 -0.0173 0.3665 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4582(4) -0.1207(8) 0.3744(5) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.4418 -0.1586 0.3873 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4969(4) -0.1491(7) 0.3678(5) 0.063(4) Uani 1 1 d . . . . .
H26 H 0.5071 -0.2069 0.3759 0.075 Uiso 1 1 calc R U . . .
C25 C 0.5209(4) -0.0945(7) 0.3495(5) 0.055(3) Uani 1 1 d . . . . .
H25 H 0.5472 -0.1153 0.3447 0.066 Uiso 1 1 calc R U . . .
N9 N 0.4739(2) 0.1905(5) 0.4259(3) 0.0255(17) Uani 1 1 d . . . . .
H9A H 0.4608 0.2289 0.4010 0.031 Uiso 1 1 calc R U . . .
N10 N 0.5192(2) 0.1736(5) 0.4429(3) 0.0255(17) Uani 1 1 d . . . . .
C32 C 0.4461(3) 0.1472(6) 0.4474(4) 0.026(2) Uani 1 1 d . . . . .
C33 C 0.4660(4) 0.0926(8) 0.4897(4) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.4991 0.0876 0.5070 0.061 Uiso 1 1 calc R U . . .
C34 C 0.5863(3) 0.0748(6) 0.2900(3) 0.024(2) Uani 1 1 d . . . . .
C35 C 0.5411(3) 0.2070(6) 0.4163(3) 0.0219(19) Uani 1 1 d . . . . .
C36 C 0.6475(3) 0.4252(6) 0.3663(3) 0.023(2) Uani 1 1 d . . . . .
N11 N 0.5876(2) 0.1824(5) 0.4379(3) 0.0251(17) Uani 1 1 d . . . . .
N4 N 0.6050(2) 0.4632(5) 0.4112(3) 0.0254(17) Uani 1 1 d . . . . .
N12 N 0.6112(2) 0.2041(5) 0.4111(3) 0.0220(16) Uani 1 1 d . . . . .
N7 N 0.5648(2) 0.0205(5) 0.3121(3) 0.0271(17) Uani 1 1 d . . . . .
N2 N 0.6977(2) 0.3777(5) 0.3339(3) 0.0300(19) Uani 1 1 d . . . . .
H2A H 0.6732 0.3597 0.3062 0.036 Uiso 1 1 calc R U . . .
N8 N 0.5298(2) 0.0496(5) 0.3175(3) 0.0267(17) Uani 1 1 d . . . . .
N3 N 0.6442(2) 0.4657(5) 0.4079(3) 0.0320(19) Uani 1 1 d . . . . .
N6 N 0.6445(2) 0.0867(5) 0.2636(3) 0.0268(17) Uani 1 1 d . . . . .
H6A H 0.6325 0.1365 0.2496 0.032 Uiso 1 1 calc R U . . .
N1 N 0.6908(2) 0.4196(5) 0.3710(3) 0.0318(19) Uani 1 1 d . . . . .
N5 N 0.6235(3) 0.0403(5) 0.2866(3) 0.034(2) Uani 1 1 d . . . . .
C41 C 0.6027(4) 0.5148(8) 0.4525(4) 0.056(2) Uani 1 1 d . U . . .
C42 C 0.5630(3) 0.5088(7) 0.4609(4) 0.035(2) Uani 1 1 d . . . . .
H42 H 0.5389 0.4700 0.4406 0.043 Uiso 1 1 calc R U . . .
C40 C 0.3985(3) 0.1557(7) 0.4232(4) 0.038(3) Uani 1 1 d . . . . .
H40 H 0.3844 0.1924 0.3937 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4381(4) 0.0450(8) 0.5071(5) 0.064(4) Uani 1 1 d . . . . .
H37 H 0.4520 0.0058 0.5353 0.077 Uiso 1 1 calc R U . . .
C38 C 0.3913(4) 0.0542(8) 0.4841(5) 0.061(4) Uani 1 1 d . . . . .
H38 H 0.3723 0.0227 0.4966 0.073 Uiso 1 1 calc R U . . .
C39 C 0.3711(4) 0.1100(8) 0.4421(5) 0.058(3) Uani 1 1 d . . . . .
H39 H 0.3381 0.1171 0.4262 0.069 Uiso 1 1 calc R U . . .
N13 N 0.5480(2) 0.6051(4) 0.3034(3) 0.0208(16) Uani 1 1 d . . . . .
N14 N 0.5235(2) 0.6354(4) 0.3264(3) 0.0238(17) Uani 1 1 d . . . . .
N16 N 0.5300(2) 0.6155(5) 0.1423(3) 0.0249(17) Uani 1 1 d . . . . .
N15 N 0.5622(2) 0.5697(5) 0.1360(3) 0.0268(18) Uani 1 1 d . . . . .
H15A H 0.5686 0.5175 0.1492 0.032 Uiso 1 1 calc R U . . .
C43 C 0.6593(3) 0.1791(6) 0.4346(3) 0.0223(19) Uani 1 1 d . . . . .
C44 C 0.6834(3) 0.1898(6) 0.4035(4) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.6681 0.2132 0.3693 0.038 Uiso 1 1 calc R U . . .
C45 C 0.5578(4) 0.5584(8) 0.4986(4) 0.052(3) Uani 1 1 d . . . . .
H45 H 0.5300 0.5539 0.5038 0.063 Uiso 1 1 calc R U . . .
C46 C 0.5923(5) 0.6144(8) 0.5287(5) 0.069(2) Uani 1 1 d . U . . .
H46 H 0.5886 0.6481 0.5549 0.082 Uiso 1 1 calc R U . . .
C48 C 0.6381(5) 0.5704(8) 0.4822(5) 0.064(2) Uani 1 1 d . U . . .
H48 H 0.6660 0.5746 0.4770 0.077 Uiso 1 1 calc R U . . .
C47 C 0.6317(5) 0.6207(8) 0.5204(5) 0.069(2) Uani 1 1 d . U . . .
H47 H 0.6554 0.6600 0.5408 0.083 Uiso 1 1 calc R U . . .
C52 C 0.6815(3) 0.1464(6) 0.4852(4) 0.034(2) Uani 1 1 d . . . . .
H52 H 0.6652 0.1397 0.5067 0.041 Uiso 1 1 calc R U . . .
C51 C 0.7286(3) 0.1237(7) 0.5032(4) 0.045(3) Uani 1 1 d . . . . .
H51 H 0.7446 0.1008 0.5374 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7523(3) 0.1342(8) 0.4718(4) 0.052(3) Uani 1 1 d . . . . .
H50 H 0.7844 0.1189 0.4847 0.062 Uiso 1 1 calc R U . . .
C49 C 0.7300(3) 0.1659(7) 0.4230(4) 0.041(3) Uani 1 1 d . . . . .
H49 H 0.7465 0.1720 0.4016 0.050 Uiso 1 1 calc R U . . .
C53 C 0.7810(3) 0.4075(8) 0.3707(4) 0.051(3) Uani 1 1 d . . . . .
H53 H 0.7775 0.4518 0.3921 0.061 Uiso 1 1 calc R U . . .
F1 F 0.1383(3) 0.7793(6) 0.2265(4) 0.055(2) Uani 0.713(9) 1 d . U P A 1
F4 F 0.16323(18) 0.8212(4) 0.1659(2) 0.0474(16) Uani 1 1 d . . . A 1
F3 F 0.1292(3) 0.9171(6) 0.2022(4) 0.047(2) Uani 0.713(9) 1 d . U P A 1
F2 F 0.0862(3) 0.8177(7) 0.1444(4) 0.054(2) Uani 0.713(9) 1 d . U P A 1
B1 B 0.1287(4) 0.8311(9) 0.1835(5) 0.037(3) Uani 1 1 d . . . A 1
Cl1 Cl 0.2284(2) 0.1050(4) 0.4054(3) 0.0799(18) Uani 0.578(6) 1 d D U P B 1
Cl2 Cl 0.2628(4) 0.2411(7) 0.3678(5) 0.090(2) Uani 0.578(6) 1 d D U P B 1
C54 C 0.2278(8) 0.2061(10) 0.3922(12) 0.093(2) Uani 0.578(6) 1 d D U P B 1
H54A H 0.2346 0.2383 0.4249 0.112 Uiso 0.578(6) 1 calc R U P B 1
H54B H 0.1955 0.2212 0.3674 0.112 Uiso 0.578(6) 1 calc R U P B 1
K2 K 0.3021(5) 0.0744(6) 0.5755(4) 0.244(6) Uani 0.578(6) 1 d . U P B 1
C55 C 0.5070(3) 0.5807(5) 0.1668(3) 0.0212(19) Uani 1 1 d . . . . .
K1 K 0.3570(3) 0.1890(7) 0.5708(3) 0.115(4) Uani 0.422(6) 1 d . U P B 2
Cl1' Cl 0.2466(4) 0.1251(8) 0.4447(6) 0.104(2) Uani 0.422(6) 1 d D U P B 2
Cl2' Cl 0.2588(7) 0.2653(10) 0.3800(7) 0.098(3) Uani 0.422(6) 1 d D U P B 2
C1' C 0.2578(13) 0.2212(13) 0.4316(12) 0.096(2) Uani 0.422(6) 1 d D U P B 2
H1'1 H 0.2892 0.2335 0.4596 0.115 Uiso 0.422(6) 1 calc R U P B 2
H1'2 H 0.2359 0.2576 0.4397 0.115 Uiso 0.422(6) 1 calc R U P B 2
F1' F 0.1096(7) 0.7464(14) 0.1842(9) 0.052(3) Uani 0.287(9) 1 d . U P A 2
F2' F 0.0861(9) 0.8634(17) 0.1399(11) 0.049(3) Uani 0.287(9) 1 d . U P A 2
F3' F 0.1365(10) 0.8840(19) 0.2198(11) 0.056(3) Uani 0.287(9) 1 d . U P A 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'
B B 0.0013 0.0007 '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'
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'
K K 0.2009 0.2494 '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
N12 Cu1 S8 129.9(2) . .
N12 Cu1 S5 120.0(2) . .
S8 Cu1 S5 95.72(8) . .
N12 Cu1 S6 84.92(19) . .
S8 Cu1 S6 113.99(8) . .
S5 Cu1 S6 112.85(8) . .
N12 Cu1 Cu3 102.9(2) . .
S8 Cu1 Cu3 62.52(6) . .
S5 Cu1 Cu3 135.05(7) . .
S6 Cu1 Cu3 55.10(6) . .
N12 Cu1 Cu4 101.4(2) . .
S8 Cu1 Cu4 127.70(7) . .
S5 Cu1 Cu4 59.71(6) . .
S6 Cu1 Cu4 54.33(6) . .
Cu3 Cu1 Cu4 101.22(4) . .
N13 Cu2 S8 126.5(2) . .
N13 Cu2 S7 112.8(2) . .
S8 Cu2 S7 104.83(8) . .
N13 Cu2 S7 83.84(19) . 2_655
S8 Cu2 S7 113.94(8) . 2_655
S7 Cu2 S7 114.12(6) . 2_655
N13 Cu2 Cu2 96.70(18) . 2_655
S8 Cu2 Cu2 135.47(6) . 2_655
S7 Cu2 Cu2 60.27(6) . 2_655
S7 Cu2 Cu2 54.52(6) 2_655 2_655
N13 Cu2 Cu3 102.1(2) . .
S8 Cu2 Cu3 61.75(6) . .
S7 Cu2 Cu3 142.23(7) . .
S7 Cu2 Cu3 54.52(6) 2_655 .
Cu2 Cu2 Cu3 102.90(5) 2_655 .
N4 Cu3 S6 136.7(2) . .
N4 Cu3 S7 119.5(2) . 2_655
S6 Cu3 S7 95.66(8) . 2_655
N4 Cu3 S8 82.9(2) . .
S6 Cu3 S8 109.67(8) . .
S7 Cu3 S8 109.85(8) 2_655 .
N4 Cu3 Cu1 106.2(2) . .
S6 Cu3 Cu1 59.86(6) . .
S7 Cu3 Cu1 129.30(7) 2_655 .
S8 Cu3 Cu1 53.15(6) . .
N4 Cu3 Cu2 95.0(2) . .
S6 Cu3 Cu2 125.93(7) . .
S7 Cu3 Cu2 59.50(6) 2_655 .
S8 Cu3 Cu2 52.50(6) . .
Cu1 Cu3 Cu2 97.63(5) . .
N8 Cu4 S5 115.2(2) . 2_655
N8 Cu4 S6 121.4(2) . .
S5 Cu4 S6 108.01(8) 2_655 .
N8 Cu4 S5 84.2(2) . .
S5 Cu4 S5 113.65(7) 2_655 .
S6 Cu4 S5 112.65(8) . .
N8 Cu4 Cu4 99.3(2) . 2_655
S5 Cu4 Cu4 60.00(6) 2_655 2_655
S6 Cu4 Cu4 136.95(6) . 2_655
S5 Cu4 Cu4 54.28(6) . 2_655
N8 Cu4 Cu1 102.0(2) . .
S5 Cu4 Cu1 140.04(8) 2_655 .
S6 Cu4 Cu1 59.56(6) . .
S5 Cu4 Cu1 54.27(6) . .
Cu4 Cu4 Cu1 101.45(5) 2_655 .
C34 S5 Cu4 106.9(3) . 2_655
C34 S5 Cu1 105.2(3) . .
Cu4 S5 Cu1 120.96(9) 2_655 .
C34 S5 Cu4 90.3(3) . .
Cu4 S5 Cu4 65.71(6) 2_655 .
Cu1 S5 Cu4 66.02(6) . .
C35 S6 Cu4 99.0(3) . .
C35 S6 Cu3 114.9(3) . .
Cu4 S6 Cu3 119.11(9) . .
C35 S6 Cu1 90.0(3) . .
Cu4 S6 Cu1 66.12(6) . .
Cu3 S6 Cu1 65.05(6) . .
C55 S7 Cu2 104.7(3) . .
C55 S7 Cu3 104.9(3) . 2_655
Cu2 S7 Cu3 121.99(9) . 2_655
C55 S7 Cu2 90.2(3) . 2_655
Cu2 S7 Cu2 65.20(6) . 2_655
Cu3 S7 Cu2 65.99(6) 2_655 2_655
C36 S8 Cu2 109.0(3) . .
C36 S8 Cu1 105.2(3) . .
Cu2 S8 Cu1 117.80(9) . .
C36 S8 Cu3 89.5(3) . .
Cu2 S8 Cu3 65.75(6) . .
Cu1 S8 Cu3 64.32(6) . .
C10 C7 C9 120.3(8) . .
C10 C7 N15 121.5(8) . .
C9 C7 N15 118.2(9) . .
C6 C1 C2 122.5(8) . .
C6 C1 N6 117.3(9) . .
C2 C1 N6 120.1(9) . .
C5 C6 C1 118.4(10) . .
C5 C6 H6 120.8 . .
C1 C6 H6 120.8 . .
C8 C9 C7 119.3(9) . .
C8 C9 H9 120.3 . .
C7 C9 H9 120.3 . .
C12 C8 C9 119.6(9) . .
C12 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C11 C12 119.7(9) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C4 C5 C6 121.1(11) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C11 C10 C7 119.8(9) . .
C11 C10 H10 120.1 . .
C7 C10 H10 120.1 . .
C5 C4 C3 119.2(10) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C8 C12 C11 121.3(9) . .
C8 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C3 C2 C1 116.1(11) . .
C3 C2 H2 121.9 . .
C1 C2 H2 121.9 . .
C2 C3 C4 122.7(12) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C15 C17 C16 119.0(9) . .
C15 C17 N13 118.4(9) . .
C16 C17 N13 122.3(8) . .
C13 C14 C15 120.5(10) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C17 C15 C14 119.7(10) . .
C17 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C18 C13 C14 120.2(10) . .
C18 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C18 C16 C17 119.6(10) . .
C18 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C13 C18 C16 121.0(11) . .
C13 C18 H18 119.5 . .
C16 C18 H18 119.5 . .
C22 C23 C53 121.1(12) . .
C22 C23 H23 119.4 . .
C53 C23 H23 119.4 . .
C20 C19 C53 120.7(9) . .
C20 C19 N2 118.6(9) . .
C53 C19 N2 120.7(10) . .
C19 C20 C21 121.9(11) . .
C19 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
C23 C22 C21 119.7(10) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
C20 C21 C22 118.3(12) . .
C20 C21 H21 120.8 . .
C22 C21 H21 120.8 . .
C25 C24 C29 118.2(9) . .
C25 C24 N8 124.5(8) . .
C29 C24 N8 117.2(8) . .
C28 C29 C24 120.4(9) . .
C28 C29 H29 119.8 . .
C24 C29 H29 119.8 . .
C27 C28 C29 120.3(10) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.9 . .
C28 C27 C26 119.3(10) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C25 C26 C27 120.5(11) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C25 C24 121.3(10) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
N10 N9 C32 120.8(7) . .
N10 N9 H9A 119.6 . .
C32 N9 H9A 119.6 . .
C35 N10 N9 117.2(7) . .
C40 C32 C33 119.7(8) . .
C40 C32 N9 118.8(8) . .
C33 C32 N9 121.3(8) . .
C32 C33 C37 120.5(10) . .
C32 C33 H33 119.8 . .
C37 C33 H33 119.8 . .
N5 C34 N7 113.4(8) . .
N5 C34 S5 121.4(7) . .
N7 C34 S5 125.3(6) . .
N10 C35 N11 110.6(8) . .
N10 C35 S6 123.2(6) . .
N11 C35 S6 126.2(6) . .
N1 C36 N3 112.9(7) . .
N1 C36 S8 122.2(7) . .
N3 C36 S8 124.8(6) . .
N12 N11 C35 115.4(7) . .
N3 N4 C41 114.7(7) . .
N3 N4 Cu3 123.2(6) . .
C41 N4 Cu3 122.0(6) . .
N11 N12 C43 114.3(7) . .
N11 N12 Cu1 122.3(5) . .
C43 N12 Cu1 123.2(5) . .
N8 N7 C34 116.9(7) . .
N1 N2 C19 122.4(8) . .
N1 N2 H2A 118.8 . .
C19 N2 H2A 118.8 . .
N7 N8 C24 114.8(7) . .
N7 N8 Cu4 123.2(6) . .
C24 N8 Cu4 122.0(5) . .
N4 N3 C36 117.9(7) . .
N5 N6 C1 121.0(8) . .
N5 N6 H6A 119.5 . .
C1 N6 H6A 119.5 . .
C36 N1 N2 117.2(7) . .
N6 N5 C34 116.9(8) . .
C42 C41 C48 120.3(10) . .
C42 C41 N4 117.3(9) . .
C48 C41 N4 122.4(9) . .
C41 C42 C45 120.4(10) . .
C41 C42 H42 119.8 . .
C45 C42 H42 119.8 . .
C32 C40 C39 119.2(10) . .
C32 C40 H40 120.4 . .
C39 C40 H40 120.4 . .
C38 C37 C33 120.2(11) . .
C38 C37 H37 119.9 . .
C33 C37 H37 119.9 . .
C37 C38 C39 119.7(10) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C40 C39 C38 120.7(10) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
N14 N13 C17 115.5(7) . .
N14 N13 Cu2 123.5(5) . .
C17 N13 Cu2 120.8(5) . .
N13 N14 C55 116.8(7) . 2_655
C55 N16 N15 118.4(8) . .
N16 N15 C7 119.9(8) . .
N16 N15 H15A 120.0 . .
C7 N15 H15A 120.0 . .
C44 C43 C52 120.9(8) . .
C44 C43 N12 115.4(8) . .
C52 C43 N12 123.7(7) . .
C49 C44 C43 119.2(9) . .
C49 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C46 C45 C42 120.9(10) . .
C46 C45 H45 119.6 . .
C42 C45 H45 119.6 . .
C47 C46 C45 118.9(10) . .
C47 C46 H46 120.5 . .
C45 C46 H46 120.5 . .
C41 C48 C47 118.0(11) . .
C41 C48 H48 121.0 . .
C47 C48 H48 121.0 . .
C46 C47 C48 121.6(11) . .
C46 C47 H47 119.2 . .
C48 C47 H47 119.2 . .
C43 C52 C51 117.7(8) . .
C43 C52 H52 121.1 . .
C51 C52 H52 121.1 . .
C50 C51 C52 121.0(9) . .
C50 C51 H51 119.5 . .
C52 C51 H51 119.5 . .
C49 C50 C51 120.1(9) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C49 C44 121.0(9) . .
C50 C49 H49 119.5 . .
C44 C49 H49 119.5 . .
C19 C53 C23 118.2(11) . .
C19 C53 H53 120.9 . .
C23 C53 H53 120.9 . .
F2 B1 F1 113.8(10) . .
F2 B1 F4 110.7(10) . .
F1 B1 F4 109.5(9) . .
F2 B1 F3 107.4(10) . .
F1 B1 F3 105.1(10) . .
F4 B1 F3 110.2(9) . .
Cl1 C54 Cl2 118.7(14) . .
Cl1 C54 H54A 107.6 . .
Cl2 C54 H54A 107.6 . .
Cl1 C54 H54B 107.6 . .
Cl2 C54 H54B 107.6 . .
H54A C54 H54B 107.1 . .
N16 C55 N14 113.2(8) . 2_655
N16 C55 S7 121.3(6) . .
N14 C55 S7 125.5(6) 2_655 .
Cl1' C1' Cl2' 133(2) . .
Cl1' C1' H1'1 103.9 . .
Cl2' C1' H1'1 103.9 . .
Cl1' C1' H1'2 103.9 . .
Cl2' C1' H1'2 103.9 . .
H1'1 C1' H1'2 105.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N12 1.977(7) .
Cu1 S8 2.258(2) .
Cu1 S5 2.286(2) .
Cu1 S6 2.426(2) .
Cu1 Cu3 2.5435(14) .
Cu1 Cu4 2.5730(14) .
Cu2 N13 1.998(7) .
Cu2 S8 2.255(2) .
Cu2 S7 2.292(2) .
Cu2 S7 2.445(2) 2_655
Cu2 Cu2 2.5554(19) 2_655
Cu2 Cu3 2.5915(14) .
Cu3 N4 1.993(7) .
Cu3 S6 2.301(2) .
Cu3 S7 2.310(2) 2_655
Cu3 S8 2.504(2) .
Cu4 N8 2.013(7) .
Cu4 S5 2.280(2) 2_655
Cu4 S6 2.286(2) .
Cu4 S5 2.432(2) .
Cu4 Cu4 2.559(2) 2_655
S5 C34 1.780(9) .
S5 Cu4 2.280(2) 2_655
S6 C35 1.754(9) .
S7 C55 1.788(9) .
S7 Cu3 2.310(2) 2_655
S7 Cu2 2.445(2) 2_655
S8 C36 1.762(8) .
C7 C10 1.387(13) .
C7 C9 1.399(12) .
C7 N15 1.427(10) .
C1 C6 1.390(13) .
C1 C2 1.392(13) .
C1 N6 1.425(10) .
C6 C5 1.374(12) .
C6 H6 0.9500 .
C9 C8 1.391(12) .
C9 H9 0.9500 .
C8 C12 1.366(14) .
C8 H8 0.9500 .
C11 C10 1.375(11) .
C11 C12 1.391(13) .
C11 H11 0.9500 .
C5 C4 1.351(16) .
C5 H5 0.9500 .
C10 H10 0.9500 .
C4 C3 1.394(16) .
C4 H4 0.9500 .
C12 H12 0.9500 .
C2 C3 1.365(13) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C17 C15 1.353(12) .
C17 C16 1.384(14) .
C17 N13 1.436(11) .
C14 C13 1.337(15) .
C14 C15 1.405(13) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C13 C18 1.336(14) .
C13 H13 0.9500 .
C16 C18 1.380(13) .
C16 H16 0.9500 .
C18 H18 0.9500 .
C23 C22 1.375(18) .
C23 C53 1.392(13) .
C23 H23 0.9500 .
C19 C20 1.356(14) .
C19 C53 1.389(14) .
C19 N2 1.407(10) .
C20 C21 1.374(13) .
C20 H20 0.9500 .
C22 C21 1.407(18) .
C22 H22 0.9500 .
C21 H21 0.9500 .
C24 C25 1.376(13) .
C24 C29 1.394(11) .
C24 N8 1.422(11) .
C29 C28 1.390(13) .
C29 H29 0.9500 .
C28 C27 1.371(15) .
C28 H28 0.9500 .
C27 C26 1.382(14) .
C27 H27 0.9500 .
C26 C25 1.372(13) .
C26 H26 0.9500 .
C25 H25 0.9500 .
N9 N10 1.328(9) .
N9 C32 1.425(10) .
N9 H9A 0.8800 .
N10 C35 1.316(10) .
C32 C40 1.370(11) .
C32 C33 1.379(13) .
C33 C37 1.388(13) .
C33 H33 0.9500 .
C34 N5 1.331(10) .
C34 N7 1.381(11) .
C35 N11 1.383(10) .
C36 N1 1.316(10) .
C36 N3 1.372(11) .
N11 N12 1.308(9) .
N4 N3 1.279(9) .
N4 C41 1.440(11) .
N12 C43 1.430(10) .
N7 N8 1.260(9) .
N2 N1 1.324(10) .
N2 H2A 0.8800 .
N6 N5 1.319(10) .
N6 H6A 0.8800 .
C41 C42 1.370(13) .
C41 C48 1.382(14) .
C42 C45 1.375(13) .
C42 H42 0.9500 .
C40 C39 1.386(13) .
C40 H40 0.9500 .
C37 C38 1.345(15) .
C37 H37 0.9500 .
C38 C39 1.387(16) .
C38 H38 0.9500 .
C39 H39 0.9500 .
N13 N14 1.287(9) .
N14 C55 1.354(10) 2_655
N16 C55 1.310(10) .
N16 N15 1.311(9) .
N15 H15A 0.8800 .
C43 C44 1.387(11) .
C43 C52 1.391(12) .
C44 C49 1.387(12) .
C44 H44 0.9500 .
C45 C46 1.373(15) .
C45 H45 0.9500 .
C46 C47 1.359(16) .
C46 H46 0.9500 .
C48 C47 1.414(14) .
C48 H48 0.9500 .
C47 H47 0.9500 .
C52 C51 1.398(11) .
C52 H52 0.9500 .
C51 C50 1.385(13) .
C51 H51 0.9500 .
C50 C49 1.345(13) .
C50 H50 0.9500 .
C49 H49 0.9500 .
C53 H53 0.9500 .
F1 B1 1.377(14) .
F4 B1 1.380(11) .
F3 B1 1.437(16) .
F2 B1 1.344(15) .
Cl1 C54 1.615(10) .
Cl2 C54 1.619(10) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 N14 1.354(10) 2_655
Cl1' C1' 1.614(10) .
Cl2' C1' 1.618(10) .
C1' H1'1 0.9900 .
C1' H1'2 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203549
