#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301247.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_4301247
loop_
_publ_author_name
'Stanislav Groysman'
'R. H. Holm'
_publ_section_title
;
A Series of Mononuclear Quasi-Two-Coordinate Copper(I) Complexes Employing
a Sterically Demanding Thiolate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              621
_journal_page_last               627
_journal_paper_doi               10.1021/ic801836k
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C72 H98 Br Cu3 S2'
_chemical_formula_weight         1298.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5485(8)
_cell_length_b                   17.2870(11)
_cell_length_c                   28.7531(18)
_cell_measurement_reflns_used    4759
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.617
_cell_measurement_theta_min      2.286
_cell_volume                     6711.2(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       ω
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46873
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.7352
_exptl_absorpt_correction_T_min  0.6392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         15999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0583P)²+0.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                11625
_reflns_number_total             15999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801836k_si_002_7.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.13380(2) 0.296157(18) 0.177208(11) 0.04089(9) Uani 1 1 d . . .
Cu1 Cu 0.24932(2) 0.210828(17) 0.130018(10) 0.03320(8) Uani 1 1 d . . .
Br1 Br 0.08946(2) 0.411689(15) 0.140374(11) 0.05108(9) Uani 1 1 d . . .
Cu2 Cu 0.18662(2) 0.347970(18) 0.090706(11) 0.03815(9) Uani 1 1 d . . .
S1 S 0.22680(4) 0.24090(3) 0.05650(2) 0.03010(13) Uani 1 1 d . . .
S2 S 0.25237(4) 0.21845(3) 0.20556(2) 0.03002(13) Uani 1 1 d . . .
C57 C 0.01824(15) 0.20012(12) 0.20877(8) 0.0267(5) Uani 1 1 d . . .
C1 C 0.33837(15) 0.26524(13) 0.03081(7) 0.0265(5) Uani 1 1 d . . .
C2 C 0.39027(16) 0.20568(13) 0.01000(7) 0.0277(5) Uani 1 1 d . . .
C6 C 0.36821(16) 0.34233(13) 0.02739(8) 0.0280(5) Uani 1 1 d . . .
C22 C 0.31484(16) 0.40987(13) 0.04700(8) 0.0286(5) Uani 1 1 d . . .
C24 C 0.19594(18) 0.51344(14) 0.03553(8) 0.0360(5) Uani 1 1 d . . .
H24 H 0.1407 0.5357 0.0179 0.043 Uiso 1 1 calc R . .
C37 C 0.24765(15) 0.09661(12) 0.26649(8) 0.0262(4) Uani 1 1 d . . .
C7 C 0.35863(16) 0.12346(13) 0.01387(8) 0.0299(5) Uani 1 1 d . . .
C36 C 0.18953(15) 0.14808(12) 0.23779(7) 0.0256(4) Uani 1 1 d . . .
C61 C -0.08604(17) 0.21959(13) 0.13716(8) 0.0327(5) Uani 1 1 d . . .
H61 H -0.1076 0.2035 0.1064 0.039 Uiso 1 1 calc R . .
C47 C 0.42283(16) 0.14465(13) 0.28399(8) 0.0286(5) Uani 1 1 d . . .
C26 C 0.31767(17) 0.51883(14) 0.09976(8) 0.0346(5) Uani 1 1 d . . .
H26 H 0.3461 0.5444 0.1269 0.042 Uiso 1 1 calc R . .
C40 C 0.04274(17) 0.09896(13) 0.26974(8) 0.0327(5) Uani 1 1 d . . .
H40 H -0.0272 0.0986 0.2705 0.039 Uiso 1 1 calc R . .
C5 C 0.45218(17) 0.35902(14) 0.00403(8) 0.0350(5) Uani 1 1 d . . .
H5 H 0.4735 0.4111 0.0017 0.042 Uiso 1 1 calc R . .
C58 C -0.02433(16) 0.26637(13) 0.22744(8) 0.0295(5) Uani 1 1 d . . .
C4 C 0.50423(18) 0.30098(15) -0.01569(9) 0.0386(6) Uani 1 1 d . . .
H4 H 0.5615 0.3132 -0.0312 0.046 Uiso 1 1 calc R . .
C46 C 0.52365(17) 0.13679(14) 0.27927(9) 0.0351(5) Uani 1 1 d . . .
H46 H 0.5679 0.1743 0.2933 0.042 Uiso 1 1 calc R . .
C3 C 0.47350(17) 0.22481(14) -0.01311(8) 0.0344(5) Uani 1 1 d . . .
H3 H 0.5094 0.1852 -0.0272 0.041 Uiso 1 1 calc R . .
C21 C 0.57594(19) 0.03744(17) 0.08985(10) 0.0470(7) Uani 1 1 d . . .
H21A H 0.6366 0.0602 0.1050 0.070 Uiso 1 1 calc R . .
H21B H 0.5917 0.0092 0.0619 0.070 Uiso 1 1 calc R . .
H21C H 0.5471 0.0018 0.1115 0.070 Uiso 1 1 calc R . .
C43 C 0.39358(17) 0.02708(13) 0.23888(8) 0.0299(5) Uani 1 1 d . . .
C11 C 0.37584(18) -0.00124(14) 0.05067(8) 0.0351(5) Uani 1 1 d . . .
H11 H 0.4115 -0.0353 0.0719 0.042 Uiso 1 1 calc R . .
C41 C 0.08581(16) 0.14870(13) 0.23884(8) 0.0274(5) Uani 1 1 d . . .
C54 C 0.32601(18) -0.03745(14) 0.21836(9) 0.0363(5) Uani 1 1 d . . .
H54 H 0.2561 -0.0207 0.2211 0.044 Uiso 1 1 calc R . .
C8 C 0.27367(17) 0.09663(14) -0.01335(8) 0.0331(5) Uani 1 1 d . . .
C38 C 0.20143(17) 0.04948(13) 0.29727(8) 0.0324(5) Uani 1 1 d . . .
H38 H 0.2405 0.0159 0.3174 0.039 Uiso 1 1 calc R . .
C25 C 0.23729(18) 0.55329(14) 0.07401(9) 0.0350(5) Uani 1 1 d . . .
C62 C -0.01326(16) 0.17637(13) 0.16232(8) 0.0301(5) Uani 1 1 d . . .
C20 C 0.50182(17) 0.10164(14) 0.07610(8) 0.0340(5) Uani 1 1 d . . .
H20 H 0.5366 0.1400 0.0572 0.041 Uiso 1 1 calc R . .
C27 C 0.35752(16) 0.44835(13) 0.08711(8) 0.0319(5) Uani 1 1 d . . .
C16 C 0.22215(18) 0.14748(15) -0.05103(9) 0.0393(6) Uani 1 1 d . . .
H16 H 0.2433 0.2020 -0.0443 0.047 Uiso 1 1 calc R . .
C42 C 0.35711(15) 0.08964(13) 0.26303(7) 0.0263(5) Uani 1 1 d . . .
C10 C 0.29087(18) -0.02803(14) 0.02591(9) 0.0361(5) Uani 1 1 d . . .
C12 C 0.41109(17) 0.07350(14) 0.04576(8) 0.0321(5) Uani 1 1 d . . .
C9 C 0.24176(18) 0.02153(15) -0.00632(9) 0.0383(6) Uani 1 1 d . . .
H9 H 0.1843 0.0034 -0.0242 0.046 Uiso 1 1 calc R . .
C23 C 0.23139(17) 0.44218(14) 0.02133(8) 0.0322(5) Uani 1 1 d . . .
C69 C 0.02682(18) 0.10339(14) 0.14141(9) 0.0375(6) Uani 1 1 d . . .
H69 H 0.0960 0.0957 0.1556 0.045 Uiso 1 1 calc R . .
C34 C 0.44489(17) 0.41429(14) 0.11657(9) 0.0365(6) Uani 1 1 d . . .
H34 H 0.4672 0.3674 0.1000 0.044 Uiso 1 1 calc R . .
C48 C 0.38651(18) 0.20984(13) 0.31390(8) 0.0333(5) Uani 1 1 d . . .
H48 H 0.3135 0.2150 0.3060 0.040 Uiso 1 1 calc R . .
C31 C 0.19343(19) 0.63025(15) 0.08787(9) 0.0403(6) Uani 1 1 d . . .
H31 H 0.1556 0.6521 0.0595 0.048 Uiso 1 1 calc R . .
C32 C 0.1205(2) 0.61868(16) 0.12491(10) 0.0486(7) Uani 1 1 d . . .
H32A H 0.0692 0.5818 0.1135 0.073 Uiso 1 1 calc R . .
H32B H 0.0897 0.6683 0.1316 0.073 Uiso 1 1 calc R . .
H32C H 0.1558 0.5985 0.1535 0.073 Uiso 1 1 calc R . .
C66 C 0.00665(18) 0.29374(14) 0.27713(9) 0.0357(5) Uani 1 1 d . . .
H66 H 0.0414 0.2497 0.2941 0.043 Uiso 1 1 calc R . .
C45 C 0.56194(17) 0.07605(15) 0.25481(9) 0.0362(5) Uani 1 1 d . . .
C19 C 0.47176(19) 0.14420(16) 0.11923(9) 0.0425(6) Uani 1 1 d . . .
H19A H 0.4308 0.1890 0.1095 0.064 Uiso 1 1 calc R . .
H19B H 0.5313 0.1617 0.1380 0.064 Uiso 1 1 calc R . .
H19C H 0.4339 0.1092 0.1378 0.064 Uiso 1 1 calc R . .
C44 C 0.49594(17) 0.02157(14) 0.23512(9) 0.0356(5) Uani 1 1 d . . .
H44 H 0.5208 -0.0208 0.2186 0.043 Uiso 1 1 calc R . .
C60 C -0.12872(17) 0.28536(13) 0.15495(9) 0.0339(5) Uani 1 1 d . . .
C71 C 0.0306(2) 0.10680(16) 0.08846(9) 0.0439(6) Uani 1 1 d . . .
H71A H -0.0368 0.1048 0.0733 0.066 Uiso 1 1 calc R . .
H71B H 0.0687 0.0627 0.0782 0.066 Uiso 1 1 calc R . .
H71C H 0.0625 0.1551 0.0800 0.066 Uiso 1 1 calc R . .
C68 C 0.0797(2) 0.3611(2) 0.27709(11) 0.0608(9) Uani 1 1 d . . .
H68A H 0.1388 0.3448 0.2623 0.091 Uiso 1 1 calc R . .
H68B H 0.0985 0.3772 0.3093 0.091 Uiso 1 1 calc R . .
H68C H 0.0484 0.4046 0.2597 0.091 Uiso 1 1 calc R . .
C67 C -0.0813(2) 0.3161(2) 0.30413(10) 0.0536(7) Uani 1 1 d . . .
H67A H -0.1101 0.3646 0.2916 0.080 Uiso 1 1 calc R . .
H67B H -0.0590 0.3231 0.3372 0.080 Uiso 1 1 calc R . .
H67C H -0.1313 0.2751 0.3010 0.080 Uiso 1 1 calc R . .
C59 C -0.09648(17) 0.30776(13) 0.19997(9) 0.0334(5) Uani 1 1 d . . .
H59 H -0.1243 0.3528 0.2126 0.040 Uiso 1 1 calc R . .
C39 C 0.09974(17) 0.05032(14) 0.29919(9) 0.0352(5) Uani 1 1 d . . .
H39 H 0.0694 0.0178 0.3205 0.042 Uiso 1 1 calc R . .
C50 C 0.4331(2) 0.28800(16) 0.30461(11) 0.0523(7) Uani 1 1 d . . .
H50A H 0.5038 0.2866 0.3150 0.078 Uiso 1 1 calc R . .
H50B H 0.4006 0.3284 0.3218 0.078 Uiso 1 1 calc R . .
H50C H 0.4249 0.2993 0.2711 0.078 Uiso 1 1 calc R . .
C13 C 0.2529(2) -0.10900(15) 0.03467(10) 0.0436(6) Uani 1 1 d . . .
H13 H 0.2999 -0.1336 0.0590 0.052 Uiso 1 1 calc R . .
C28 C 0.18456(19) 0.40140(16) -0.02206(9) 0.0399(6) Uani 1 1 d . . .
H28 H 0.2085 0.3467 -0.0207 0.048 Uiso 1 1 calc R . .
C63 C -0.2080(2) 0.32980(15) 0.12554(10) 0.0466(7) Uani 1 1 d . . .
H63 H -0.2194 0.3798 0.1418 0.056 Uiso 1 1 calc R . .
C52 C 0.7102(2) -0.0024(2) 0.23207(14) 0.0724(10) Uani 1 1 d . . .
H52A H 0.6841 -0.0077 0.1994 0.109 Uiso 1 1 calc R . .
H52B H 0.6879 -0.0461 0.2502 0.109 Uiso 1 1 calc R . .
H52C H 0.7828 -0.0017 0.2339 0.109 Uiso 1 1 calc R . .
C17 C 0.2553(2) 0.12610(18) -0.09869(9) 0.0503(7) Uani 1 1 d . . .
H17A H 0.3278 0.1280 -0.0976 0.075 Uiso 1 1 calc R . .
H17B H 0.2270 0.1628 -0.1221 0.075 Uiso 1 1 calc R . .
H17C H 0.2325 0.0737 -0.1070 0.075 Uiso 1 1 calc R . .
C35 C 0.5321(2) 0.46981(18) 0.12239(12) 0.0554(8) Uani 1 1 d . . .
H35A H 0.5527 0.4839 0.0916 0.083 Uiso 1 1 calc R . .
H35B H 0.5874 0.4448 0.1407 0.083 Uiso 1 1 calc R . .
H35C H 0.5125 0.5165 0.1386 0.083 Uiso 1 1 calc R . .
C15 C 0.1509(2) -0.10627(19) 0.05378(13) 0.0621(9) Uani 1 1 d . . .
H15A H 0.1536 -0.0726 0.0813 0.093 Uiso 1 1 calc R . .
H15B H 0.1315 -0.1586 0.0625 0.093 Uiso 1 1 calc R . .
H15C H 0.1022 -0.0859 0.0298 0.093 Uiso 1 1 calc R . .
C55 C 0.3421(2) -0.11154(16) 0.24628(10) 0.0468(7) Uani 1 1 d . . .
H55A H 0.2974 -0.1518 0.2328 0.070 Uiso 1 1 calc R . .
H55B H 0.3283 -0.1021 0.2787 0.070 Uiso 1 1 calc R . .
H55C H 0.4109 -0.1286 0.2453 0.070 Uiso 1 1 calc R . .
C51 C 0.67375(19) 0.07093(18) 0.25138(12) 0.0525(7) Uani 1 1 d . . .
H51 H 0.7037 0.0730 0.2843 0.063 Uiso 1 1 calc R . .
C18 C 0.1084(2) 0.1449(2) -0.05177(11) 0.0586(8) Uani 1 1 d . . .
H18A H 0.0796 0.1846 -0.0731 0.088 Uiso 1 1 calc R . .
H18B H 0.0885 0.1546 -0.0203 0.088 Uiso 1 1 calc R . .
H18C H 0.0846 0.0938 -0.0624 0.088 Uiso 1 1 calc R . .
C49 C 0.4021(3) 0.18797(18) 0.36535(9) 0.0562(8) Uani 1 1 d . . .
H49A H 0.3656 0.1403 0.3708 0.084 Uiso 1 1 calc R . .
H49B H 0.3779 0.2298 0.3844 0.084 Uiso 1 1 calc R . .
H49C H 0.4729 0.1797 0.3739 0.084 Uiso 1 1 calc R . .
C56 C 0.3375(2) -0.05179(19) 0.16696(10) 0.0590(8) Uani 1 1 d . . .
H56A H 0.4060 -0.0668 0.1629 0.089 Uiso 1 1 calc R . .
H56B H 0.3212 -0.0044 0.1492 0.089 Uiso 1 1 calc R . .
H56C H 0.2926 -0.0934 0.1556 0.089 Uiso 1 1 calc R . .
C33 C 0.2712(2) 0.68994(17) 0.10506(13) 0.0626(9) Uani 1 1 d . . .
H33A H 0.3086 0.6706 0.1333 0.094 Uiso 1 1 calc R . .
H33B H 0.2384 0.7386 0.1121 0.094 Uiso 1 1 calc R . .
H33C H 0.3166 0.6989 0.0808 0.094 Uiso 1 1 calc R . .
C65 C -0.1759(3) 0.34873(18) 0.07735(11) 0.0647(9) Uani 1 1 d . . .
H65A H -0.1136 0.3778 0.0805 0.097 Uiso 1 1 calc R . .
H65B H -0.2272 0.3799 0.0602 0.097 Uiso 1 1 calc R . .
H65C H -0.1663 0.3006 0.0603 0.097 Uiso 1 1 calc R . .
C29 C 0.2181(3) 0.4367(2) -0.06644(10) 0.0724(10) Uani 1 1 d . . .
H29A H 0.1934 0.4898 -0.0697 0.109 Uiso 1 1 calc R . .
H29B H 0.1920 0.4060 -0.0934 0.109 Uiso 1 1 calc R . .
H29C H 0.2907 0.4369 -0.0649 0.109 Uiso 1 1 calc R . .
C53 C 0.7130(2) 0.1414(2) 0.22807(14) 0.0707(10) Uani 1 1 d . . .
H53A H 0.7853 0.1381 0.2287 0.106 Uiso 1 1 calc R . .
H53B H 0.6945 0.1880 0.2447 0.106 Uiso 1 1 calc R . .
H53C H 0.6847 0.1438 0.1956 0.106 Uiso 1 1 calc R . .
C70 C -0.0338(3) 0.03379(17) 0.15409(12) 0.0665(9) Uani 1 1 d . . .
H70A H -0.0315 0.0290 0.1881 0.100 Uiso 1 1 calc R . .
H70B H -0.0065 -0.0131 0.1409 0.100 Uiso 1 1 calc R . .
H70C H -0.1027 0.0406 0.1414 0.100 Uiso 1 1 calc R . .
C64 C -0.3055(2) 0.28464(18) 0.12183(12) 0.0613(9) Uani 1 1 d . . .
H64A H -0.2960 0.2349 0.1065 0.092 Uiso 1 1 calc R . .
H64B H -0.3564 0.3145 0.1034 0.092 Uiso 1 1 calc R . .
H64C H -0.3267 0.2757 0.1532 0.092 Uiso 1 1 calc R . .
C14 C 0.2497(2) -0.15951(17) -0.00880(11) 0.0564(8) Uani 1 1 d . . .
H14A H 0.2055 -0.1360 -0.0336 0.085 Uiso 1 1 calc R . .
H14B H 0.2250 -0.2110 -0.0015 0.085 Uiso 1 1 calc R . .
H14C H 0.3165 -0.1640 -0.0193 0.085 Uiso 1 1 calc R . .
C30 C 0.0714(2) 0.3988(3) -0.02309(13) 0.0804(12) Uani 1 1 d . . .
H30A H 0.0520 0.3822 0.0074 0.121 Uiso 1 1 calc R . .
H30B H 0.0454 0.3622 -0.0471 0.121 Uiso 1 1 calc R . .
H30C H 0.0444 0.4504 -0.0303 0.121 Uiso 1 1 calc R . .
C72 C 0.4157(2) 0.3882(2) 0.16453(11) 0.0589(8) Uani 1 1 d . . .
H72A H 0.4018 0.4337 0.1832 0.088 Uiso 1 1 calc R . .
H72B H 0.4702 0.3586 0.1805 0.088 Uiso 1 1 calc R . .
H72C H 0.3565 0.3556 0.1605 0.088 Uiso 1 1 calc R . .
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'
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'
Br Br -0.2901 2.4595 '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
S2 Cu3 Br1 148.24(2) . . ?
S2 Cu3 C57 85.41(5) . . ?
Br1 Cu3 C57 126.24(5) . . ?
S2 Cu3 Cu1 52.880(18) . . ?
Br1 Cu3 Cu1 113.166(15) . . ?
C57 Cu3 Cu1 103.51(5) . . ?
S2 Cu3 Cu2 107.043(19) . . ?
Br1 Cu3 Cu2 52.558(11) . . ?
C57 Cu3 Cu2 138.58(5) . . ?
Cu1 Cu3 Cu2 60.622(11) . . ?
S2 Cu1 S1 161.27(3) . . ?
S2 Cu1 Cu3 53.764(18) . . ?
S1 Cu1 Cu3 109.17(2) . . ?
S2 Cu1 Cu2 109.91(2) . . ?
S1 Cu1 Cu2 51.405(18) . . ?
Cu3 Cu1 Cu2 62.966(12) . . ?
Cu2 Br1 Cu3 74.398(14) . . ?
S1 Cu2 Br1 149.43(2) . . ?
S1 Cu2 C22 85.76(5) . . ?
Br1 Cu2 C22 124.80(5) . . ?
S1 Cu2 Cu1 51.003(18) . . ?
Br1 Cu2 Cu1 109.443(15) . . ?
C22 Cu2 Cu1 112.26(5) . . ?
S1 Cu2 Cu3 102.76(2) . . ?
Br1 Cu2 Cu3 53.044(11) . . ?
C22 Cu2 Cu3 146.61(5) . . ?
Cu1 Cu2 Cu3 56.412(10) . . ?
C1 S1 Cu1 113.77(7) . . ?
C1 S1 Cu2 103.73(8) . . ?
Cu1 S1 Cu2 77.59(2) . . ?
C36 S2 Cu1 120.43(8) . . ?
C36 S2 Cu3 104.09(7) . . ?
Cu1 S2 Cu3 73.36(2) . . ?
C58 C57 C62 119.4(2) . . ?
C58 C57 C41 120.8(2) . . ?
C62 C57 C41 119.35(19) . . ?
C58 C57 Cu3 83.52(13) . . ?
C62 C57 Cu3 89.95(14) . . ?
C41 C57 Cu3 103.42(13) . . ?
C6 C1 C2 120.6(2) . . ?
C6 C1 S1 120.85(16) . . ?
C2 C1 S1 118.22(17) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C7 120.7(2) . . ?
C1 C2 C7 120.57(19) . . ?
C1 C6 C5 118.8(2) . . ?
C1 C6 C22 124.16(19) . . ?
C5 C6 C22 117.0(2) . . ?
C27 C22 C23 119.7(2) . . ?
C27 C22 C6 119.57(19) . . ?
C23 C22 C6 119.9(2) . . ?
C27 C22 Cu2 92.65(14) . . ?
C23 C22 Cu2 82.59(13) . . ?
C6 C22 Cu2 103.54(14) . . ?
C25 C24 C23 123.2(2) . . ?
C38 C37 C36 118.94(19) . . ?
C38 C37 C42 119.70(19) . . ?
C36 C37 C42 121.31(19) . . ?
C12 C7 C8 120.2(2) . . ?
C12 C7 C2 120.0(2) . . ?
C8 C7 C2 119.8(2) . . ?
C41 C36 C37 120.16(19) . . ?
C41 C36 S2 121.68(16) . . ?
C37 C36 S2 117.80(16) . . ?
C60 C61 C62 123.1(2) . . ?
C46 C47 C42 119.0(2) . . ?
C46 C47 C48 119.6(2) . . ?
C42 C47 C48 121.3(2) . . ?
C27 C26 C25 122.4(2) . . ?
C39 C40 C41 121.5(2) . . ?
C4 C5 C6 120.9(2) . . ?
C59 C58 C57 119.3(2) . . ?
C59 C58 C66 119.5(2) . . ?
C57 C58 C66 121.2(2) . . ?
C5 C4 C3 120.3(2) . . ?
C45 C46 C47 122.3(2) . . ?
C4 C3 C2 120.6(2) . . ?
C42 C43 C44 118.9(2) . . ?
C42 C43 C54 122.1(2) . . ?
C44 C43 C54 119.0(2) . . ?
C10 C11 C12 122.6(2) . . ?
C40 C41 C36 118.6(2) . . ?
C40 C41 C57 117.68(19) . . ?
C36 C41 C57 123.72(19) . . ?
C55 C54 C56 110.8(2) . . ?
C55 C54 C43 110.9(2) . . ?
C56 C54 C43 112.8(2) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 C16 121.0(2) . . ?
C7 C8 C16 120.6(2) . . ?
C39 C38 C37 121.5(2) . . ?
C24 C25 C26 117.2(2) . . ?
C24 C25 C31 120.2(2) . . ?
C26 C25 C31 122.5(2) . . ?
C61 C62 C57 118.4(2) . . ?
C61 C62 C69 120.1(2) . . ?
C57 C62 C69 121.4(2) . . ?
C19 C20 C21 110.7(2) . . ?
C19 C20 C12 111.19(19) . . ?
C21 C20 C12 113.4(2) . . ?
C26 C27 C22 118.9(2) . . ?
C26 C27 C34 119.7(2) . . ?
C22 C27 C34 121.4(2) . . ?
C8 C16 C17 110.4(2) . . ?
C8 C16 C18 113.1(2) . . ?
C17 C16 C18 110.5(2) . . ?
C43 C42 C47 120.0(2) . . ?
C43 C42 C37 119.2(2) . . ?
C47 C42 C37 120.84(19) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C10 C13 120.1(2) . . ?
C9 C10 C13 121.9(2) . . ?
C11 C12 C7 118.5(2) . . ?
C11 C12 C20 120.4(2) . . ?
C7 C12 C20 121.0(2) . . ?
C8 C9 C10 122.4(2) . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 C28 121.2(2) . . ?
C22 C23 C28 120.4(2) . . ?
C62 C69 C70 110.2(2) . . ?
C62 C69 C71 113.9(2) . . ?
C70 C69 C71 109.5(2) . . ?
C27 C34 C35 112.3(2) . . ?
C27 C34 C72 111.7(2) . . ?
C35 C34 C72 110.0(2) . . ?
C47 C48 C49 109.8(2) . . ?
C47 C48 C50 113.5(2) . . ?
C49 C48 C50 111.3(2) . . ?
C25 C31 C32 111.0(2) . . ?
C25 C31 C33 113.6(2) . . ?
C32 C31 C33 109.4(2) . . ?
C67 C66 C68 109.9(2) . . ?
C67 C66 C58 112.8(2) . . ?
C68 C66 C58 111.2(2) . . ?
C44 C45 C46 117.7(2) . . ?
C44 C45 C51 122.9(2) . . ?
C46 C45 C51 119.4(2) . . ?
C45 C44 C43 122.0(2) . . ?
C59 C60 C61 117.6(2) . . ?
C59 C60 C63 122.1(2) . . ?
C61 C60 C63 120.3(2) . . ?
C60 C59 C58 122.3(2) . . ?
C40 C39 C38 119.3(2) . . ?
C10 C13 C14 112.3(2) . . ?
C10 C13 C15 111.1(2) . . ?
C14 C13 C15 110.3(2) . . ?
C29 C28 C23 111.6(2) . . ?
C29 C28 C30 111.4(3) . . ?
C23 C28 C30 112.2(2) . . ?
C60 C63 C65 111.9(2) . . ?
C60 C63 C64 110.3(2) . . ?
C65 C63 C64 110.9(3) . . ?
C52 C51 C53 112.5(3) . . ?
C52 C51 C45 115.8(3) . . ?
C53 C51 C45 111.7(2) . . ?
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
Cu3 S2 2.1983(6) . ?
Cu3 Br1 2.3165(4) . ?
Cu3 C57 2.503(2) . ?
Cu3 Cu1 2.6112(4) . ?
Cu3 Cu2 2.7921(5) . ?
Cu1 S2 2.1732(7) . ?
Cu1 S1 2.1736(6) . ?
Cu1 Cu2 2.7314(4) . ?
Br1 Cu2 2.3016(4) . ?
Cu2 S1 2.1859(7) . ?
Cu2 C22 2.471(2) . ?
S1 C1 1.787(2) . ?
S2 C36 1.787(2) . ?
C57 C58 1.409(3) . ?
C57 C62 1.428(3) . ?
C57 C41 1.498(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.491(3) . ?
C6 C5 1.398(3) . ?
C6 C22 1.507(3) . ?
C22 C27 1.413(3) . ?
C22 C23 1.413(3) . ?
C24 C25 1.382(3) . ?
C24 C23 1.396(3) . ?
C37 C38 1.390(3) . ?
C37 C36 1.409(3) . ?
C37 C42 1.499(3) . ?
C7 C12 1.409(3) . ?
C7 C8 1.415(3) . ?
C36 C41 1.408(3) . ?
C61 C60 1.392(3) . ?
C61 C62 1.391(3) . ?
C47 C46 1.390(3) . ?
C47 C42 1.404(3) . ?
C47 C48 1.524(3) . ?
C26 C27 1.393(3) . ?
C26 C25 1.398(3) . ?
C40 C39 1.383(3) . ?
C40 C41 1.398(3) . ?
C5 C4 1.375(3) . ?
C58 C59 1.401(3) . ?
C58 C66 1.530(3) . ?
C4 C3 1.385(3) . ?
C46 C45 1.388(3) . ?
C21 C20 1.527(3) . ?
C43 C42 1.397(3) . ?
C43 C44 1.403(3) . ?
C43 C54 1.530(3) . ?
C11 C10 1.382(3) . ?
C11 C12 1.389(3) . ?
C54 C55 1.518(4) . ?
C54 C56 1.519(4) . ?
C8 C9 1.388(3) . ?
C8 C16 1.519(3) . ?
C38 C39 1.384(3) . ?
C25 C31 1.523(3) . ?
C62 C69 1.517(3) . ?
C20 C19 1.526(3) . ?
C20 C12 1.527(3) . ?
C27 C34 1.516(3) . ?
C16 C17 1.523(4) . ?
C16 C18 1.541(4) . ?
C10 C9 1.390(4) . ?
C10 C13 1.519(3) . ?
C23 C28 1.525(3) . ?
C69 C70 1.518(4) . ?
C69 C71 1.529(4) . ?
C34 C35 1.521(4) . ?
C34 C72 1.534(4) . ?
C48 C49 1.525(3) . ?
C48 C50 1.524(3) . ?
C31 C32 1.524(4) . ?
C31 C33 1.528(4) . ?
C66 C67 1.524(4) . ?
C66 C68 1.528(4) . ?
C45 C44 1.387(3) . ?
C45 C51 1.529(3) . ?
C60 C59 1.387(3) . ?
C60 C63 1.519(3) . ?
C13 C14 1.522(4) . ?
C13 C15 1.530(4) . ?
C28 C29 1.517(4) . ?
C28 C30 1.532(4) . ?
C63 C65 1.522(4) . ?
C63 C64 1.531(4) . ?
C52 C51 1.484(4) . ?
C51 C53 1.508(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126357
