#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/10/4031012.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_4031012
loop_
_publ_author_name
'Ma, Longfei'
'Sun, Jibin'
'Lu, Xiaofeng'
'Zhang, Shangxi'
'Qi, Hui'
'Liu, Lei'
'Shao, Yongliang'
'Shao, Xiangfeng'
_publ_section_title
;
 Copper ion salts of arylthiotetrathiafulvalenes: synthesis, structure
 diversity and magnetic properties.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              850
_journal_page_last               859
_journal_paper_doi               10.3762/bjoc.11.95
_journal_volume                  11
_journal_year                    2015
_chemical_formula_moiety         'C76 H72 Br10 Cu3 O2 S16'
_chemical_formula_sum            'C76 H72 Br10 Cu3 O2 S16'
_chemical_formula_weight         2520.02
_chemical_name_common            (TTF3)(CuBr4)0.5(CuBr3)THF
_chemical_name_systematic
;
(TTF3)(CuBr4)0.5(CuBr3)THF
;
_chemical_temperature_decomposition 497
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.051(6)
_cell_angle_beta                 92.764(6)
_cell_angle_gamma                116.503(7)
_cell_formula_units_Z            1
_cell_length_a                   13.0614(6)
_cell_length_b                   13.3435(6)
_cell_length_c                   14.5787(7)
_cell_measurement_reflns_used    4697
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1220
_cell_measurement_theta_min      3.8010
_cell_volume                     2194.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    Ortep3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21273
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    5.698
_exptl_absorpt_correction_T_max  0.92471
_exptl_absorpt_correction_T_min  0.37354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1237
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0435P)²+8.5145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                7423
_reflns_number_total             10203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-11-95-S2.cif
_cod_data_source_block           TTF3_complex_173K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '497
(decomposed)'. The value '497 (decomposed)' was changed to '497'.

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4031010--4031017.cif.
;
_cod_original_cell_volume        2194.51(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4031012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Br5 Br 0.33810(5) 0.63362(5) 0.46159(4) 0.02416(14) Uani 1 1 d .
Br3 Br 0.08690(5) 0.40258(5) 0.29514(5) 0.02535(15) Uani 1 1 d .
Br1 Br 0.35635(5) 0.45988(6) -0.12950(5) 0.03014(16) Uani 1 1 d .
Br4 Br 0.25851(5) 0.77261(5) 0.30437(5) 0.02836(15) Uani 1 1 d .
Cu2 Cu 0.17783(6) 0.60464(6) 0.36065(5) 0.02053(17) Uani 1 1 d .
Cu1 Cu 0.5000 0.5000 0.0000 0.0291(3) Uani 1 2 d S
Br2 Br 0.40533(7) 0.29580(6) -0.00145(6) 0.0468(2) Uani 1 1 d .
S3 S 0.46832(11) 0.67935(11) 0.23225(10) 0.0169(3) Uani 1 1 d .
S2 S 0.27914(12) 0.64154(11) 0.05881(10) 0.0202(3) Uani 1 1 d .
S1 S 0.16110(12) 0.39904(11) 0.04854(10) 0.0195(3) Uani 1 1 d .
S4 S 0.35234(11) 0.43457(11) 0.21577(10) 0.0174(3) Uani 1 1 d .
S7 S 0.64578(12) 0.72489(12) 0.39519(11) 0.0229(3) Uani 1 1 d .
S8 S 0.52263(12) 0.45362(12) 0.37390(11) 0.0234(3) Uani 1 1 d .
S6 S 0.11753(12) 0.61587(13) -0.11078(12) 0.0269(4) Uani 1 1 d .
S5 S -0.00630(12) 0.34709(12) -0.12809(11) 0.0237(3) Uani 1 1 d .
C1 C 0.2729(4) 0.5316(4) 0.1028(4) 0.0169(11) Uani 1 1 d .
C3 C 0.1663(4) 0.5586(4) -0.0330(4) 0.0167(11) Uani 1 1 d .
C4 C 0.3568(4) 0.5469(4) 0.1764(4) 0.0154(11) Uani 1 1 d .
C2 C 0.1103(4) 0.4418(5) -0.0386(4) 0.0159(11) Uani 1 1 d .
C6 C 0.4700(4) 0.5137(5) 0.3019(4) 0.0166(11) Uani 1 1 d .
C5 C 0.5256(4) 0.6324(4) 0.3097(4) 0.0150(11) Uani 1 1 d .
C14 C 0.2447(5) 0.7453(5) -0.1111(4) 0.0208(12) Uani 1 1 d .
C21 C 0.6751(5) 0.8623(5) 0.3765(4) 0.0203(12) Uani 1 1 d .
C28 C 0.3982(5) 0.3198(5) 0.3677(4) 0.0183(12) Uani 1 1 d .
C7 C -0.0205(5) 0.2096(5) -0.1233(4) 0.0209(12) Uani 1 1 d .
C29 C 0.2938(5) 0.3155(5) 0.3856(4) 0.0206(12) Uani 1 1 d .
H29 H 0.2851 0.3823 0.3968 0.025 Uiso 1 1 calc R
C24 C 0.7355(5) 1.0843(5) 0.3599(4) 0.0258(13) Uani 1 1 d .
O1 O 0.0337(3) 0.6151(4) 0.4035(4) 0.0377(12) Uani 1 1 d .
C33 C 0.4116(5) 0.2200(5) 0.3505(4) 0.0238(13) Uani 1 1 d .
H33 H 0.4817 0.2233 0.3369 0.029 Uiso 1 1 calc R
C30 C 0.2021(5) 0.2103(5) 0.3865(4) 0.0270(14) Uani 1 1 d .
H30 H 0.1309 0.2068 0.3964 0.032 Uiso 1 1 calc R
C12 C -0.1298(5) 0.1248(5) -0.1179(4) 0.0263(14) Uani 1 1 d .
H12 H -0.1912 0.1421 -0.1134 0.032 Uiso 1 1 calc R
C15 C 0.2345(5) 0.8462(5) -0.0988(5) 0.0274(14) Uani 1 1 d .
H15 H 0.1651 0.8457 -0.0863 0.033 Uiso 1 1 calc R
C9 C 0.0524(6) 0.0730(5) -0.1304(4) 0.0291(14) Uani 1 1 d .
H9 H 0.1142 0.0563 -0.1340 0.035 Uiso 1 1 calc R
C22 C 0.6125(5) 0.9175(5) 0.4139(5) 0.0309(15) Uani 1 1 d .
H22 H 0.5507 0.8807 0.4446 0.037 Uiso 1 1 calc R
C8 C 0.0704(5) 0.1831(5) -0.1302(4) 0.0247(13) Uani 1 1 d .
H8 H 0.1434 0.2393 -0.1348 0.030 Uiso 1 1 calc R
C31 C 0.2134(5) 0.1110(5) 0.3732(4) 0.0267(14) Uani 1 1 d .
C26 C 0.7677(5) 0.9178(5) 0.3320(5) 0.0269(14) Uani 1 1 d .
H26 H 0.8101 0.8809 0.3075 0.032 Uiso 1 1 calc R
C23 C 0.6430(6) 1.0278(6) 0.4051(5) 0.0344(16) Uani 1 1 d .
H23 H 0.6009 1.0650 0.4297 0.041 Uiso 1 1 calc R
C10 C -0.0559(6) -0.0133(5) -0.1254(5) 0.0304(15) Uani 1 1 d .
C25 C 0.7971(5) 1.0283(5) 0.3243(5) 0.0307(15) Uani 1 1 d .
H25 H 0.8596 1.0656 0.2946 0.037 Uiso 1 1 calc R
C19 C 0.3473(5) 0.7447(5) -0.1275(4) 0.0252(13) Uani 1 1 d .
H19 H 0.3542 0.6772 -0.1349 0.030 Uiso 1 1 calc R
C27 C 0.7680(6) 1.2056(5) 0.3519(5) 0.0357(16) Uani 1 1 d .
H27A H 0.7112 1.2029 0.3058 0.054 Uiso 1 1 calc R
H27B H 0.8427 1.2382 0.3323 0.054 Uiso 1 1 calc R
H27C H 0.7708 1.2528 0.4125 0.054 Uiso 1 1 calc R
C16 C 0.3274(6) 0.9471(5) -0.1051(5) 0.0333(15) Uani 1 1 d .
H16 H 0.3201 1.0144 -0.0979 0.040 Uiso 1 1 calc R
C17 C 0.4312(6) 0.9487(5) -0.1222(5) 0.0308(15) Uani 1 1 d .
C18 C 0.4405(5) 0.8478(6) -0.1328(5) 0.0307(15) Uani 1 1 d .
H18 H 0.5105 0.8488 -0.1437 0.037 Uiso 1 1 calc R
C13 C -0.0776(7) -0.1348(5) -0.1265(6) 0.0445(19) Uani 1 1 d .
H13A H -0.0877 -0.1778 -0.1908 0.067 Uiso 1 1 calc R
H13B H -0.1463 -0.1724 -0.0999 0.067 Uiso 1 1 calc R
H13C H -0.0126 -0.1313 -0.0896 0.067 Uiso 1 1 calc R
C11 C -0.1465(6) 0.0144(5) -0.1194(5) 0.0314(15) Uani 1 1 d .
H11 H -0.2199 -0.0424 -0.1164 0.038 Uiso 1 1 calc R
C34 C 0.1147(6) -0.0032(5) 0.3786(5) 0.044(2) Uani 1 1 d .
H34A H 0.1290 -0.0190 0.4379 0.066 Uiso 1 1 calc R
H34B H 0.1091 -0.0643 0.3270 0.066 Uiso 1 1 calc R
H34C H 0.0434 0.0013 0.3744 0.066 Uiso 1 1 calc R
C20 C 0.5319(6) 1.0591(6) -0.1325(6) 0.049(2) Uani 1 1 d .
H20A H 0.5422 1.0509 -0.1980 0.074 Uiso 1 1 calc R
H20B H 0.6013 1.0731 -0.0944 0.074 Uiso 1 1 calc R
H20C H 0.5160 1.1231 -0.1117 0.074 Uiso 1 1 calc R
C32 C 0.3197(6) 0.1159(5) 0.3538(5) 0.0306(15) Uani 1 1 d .
H32 H 0.3284 0.0491 0.3432 0.037 Uiso 1 1 calc R
C37 C -0.1598(6) 0.5833(7) 0.3775(6) 0.050(2) Uani 1 1 d .
H37A H -0.2080 0.5752 0.4268 0.060 Uiso 1 1 calc R
H37B H -0.2093 0.5504 0.3160 0.060 Uiso 1 1 calc R
C36 C -0.0742(7) 0.7096(7) 0.3889(6) 0.048(2) Uani 1 1 d .
H36A H -0.0600 0.7261 0.3277 0.057 Uiso 1 1 calc R
H36B H -0.1017 0.7606 0.4238 0.057 Uiso 1 1 calc R
C38 C -0.0857(6) 0.5242(6) 0.3860(6) 0.047(2) Uani 1 1 d .
H38A H -0.1020 0.4875 0.4381 0.057 Uiso 1 1 calc R
H38B H -0.1005 0.4656 0.3278 0.057 Uiso 1 1 calc R
C35 C 0.0306(6) 0.7216(6) 0.4432(7) 0.050(2) Uani 1 1 d .
H35A H 0.0994 0.7875 0.4354 0.061 Uiso 1 1 calc R
H35B H 0.0252 0.7312 0.5103 0.061 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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cu2 Br5 125.46(15) . .
O1 Cu2 Br3 97.07(12) . .
Br5 Cu2 Br3 101.81(3) . .
O1 Cu2 Br4 98.78(13) . .
Br5 Cu2 Br4 100.75(3) . .
Br3 Cu2 Br4 137.15(4) . .
Br1 Cu1 Br1 180.0 2_665 .
Br1 Cu1 Br2 89.50(3) 2_665 2_665
Br1 Cu1 Br2 90.50(3) . 2_665
Br1 Cu1 Br2 90.50(3) 2_665 .
Br1 Cu1 Br2 89.50(3) . .
Br2 Cu1 Br2 180.00(4) 2_665 .
C5 S3 C4 96.0(3) . .
C1 S2 C3 96.8(3) . .
C1 S1 C2 96.4(3) . .
C4 S4 C6 96.7(3) . .
C5 S7 C21 101.6(3) . .
C6 S8 C28 102.1(3) . .
C3 S6 C14 102.9(3) . .
C2 S5 C7 102.5(3) . .
C4 C1 S2 122.9(4) . .
C4 C1 S1 121.9(4) . .
S2 C1 S1 115.2(3) . .
C2 C3 S2 115.6(4) . .
C2 C3 S6 120.9(4) . .
S2 C3 S6 123.3(3) . .
C1 C4 S4 122.1(4) . .
C1 C4 S3 122.4(4) . .
S4 C4 S3 115.5(3) . .
C3 C2 S1 115.8(4) . .
C3 C2 S5 120.7(4) . .
S1 C2 S5 123.5(3) . .
C5 C6 S4 115.4(4) . .
C5 C6 S8 121.1(4) . .
S4 C6 S8 123.5(3) . .
C6 C5 S3 116.4(4) . .
C6 C5 S7 120.9(4) . .
S3 C5 S7 122.7(3) . .
C19 C14 C15 121.0(5) . .
C19 C14 S6 121.8(4) . .
C15 C14 S6 117.2(4) . .
C26 C21 C22 120.3(5) . .
C26 C21 S7 119.2(4) . .
C22 C21 S7 120.3(5) . .
C29 C28 C33 120.8(5) . .
C29 C28 S8 121.4(4) . .
C33 C28 S8 117.7(4) . .
C8 C7 C12 119.9(5) . .
C8 C7 S5 122.6(4) . .
C12 C7 S5 117.4(5) . .
C28 C29 C30 119.0(6) . .
C28 C29 H29 120.5 . .
C30 C29 H29 120.5 . .
C25 C24 C23 118.7(6) . .
C25 C24 C27 121.1(6) . .
C23 C24 C27 120.2(6) . .
C35 O1 C38 106.0(5) . .
C35 O1 Cu2 124.6(4) . .
C38 O1 Cu2 128.7(4) . .
C32 C33 C28 119.5(6) . .
C32 C33 H33 120.3 . .
C28 C33 H33 120.3 . .
C31 C30 C29 121.8(6) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C11 C12 C7 119.5(6) . .
C11 C12 H12 120.3 . .
C7 C12 H12 120.3 . .
C16 C15 C14 119.8(6) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C8 C9 C10 121.5(6) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C23 C22 C21 119.1(6) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C9 C8 C7 119.8(6) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C30 C31 C32 118.8(5) . .
C30 C31 C34 121.9(6) . .
C32 C31 C34 119.4(6) . .
C25 C26 C21 119.6(6) . .
C25 C26 H26 120.2 . .
C21 C26 H26 120.2 . .
C22 C23 C24 121.1(6) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C9 C10 C11 118.0(6) . .
C9 C10 C13 122.2(6) . .
C11 C10 C13 119.8(6) . .
C24 C25 C26 121.1(6) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C14 C19 C18 118.3(6) . .
C14 C19 H19 120.8 . .
C18 C19 H19 120.8 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C15 C16 C17 120.4(6) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C16 C17 C18 119.1(6) . .
C16 C17 C20 120.1(6) . .
C18 C17 C20 120.7(7) . .
C17 C18 C19 121.4(6) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C11 C10 121.4(6) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C33 C32 C31 120.1(6) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C38 C37 C36 105.0(6) . .
C38 C37 H37A 110.7 . .
C36 C37 H37A 110.7 . .
C38 C37 H37B 110.7 . .
C36 C37 H37B 110.7 . .
H37A C37 H37B 108.8 . .
C35 C36 C37 102.4(6) . .
C35 C36 H36A 111.3 . .
C37 C36 H36A 111.3 . .
C35 C36 H36B 111.3 . .
C37 C36 H36B 111.3 . .
H36A C36 H36B 109.2 . .
O1 C38 C37 105.9(6) . .
O1 C38 H38A 110.6 . .
C37 C38 H38A 110.6 . .
O1 C38 H38B 110.6 . .
C37 C38 H38B 110.6 . .
H38A C38 H38B 108.7 . .
O1 C35 C36 104.4(6) . .
O1 C35 H35A 110.9 . .
C36 C35 H35A 110.9 . .
O1 C35 H35B 110.9 . .
C36 C35 H35B 110.9 . .
H35A C35 H35B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br5 Cu2 2.3325(9) .
Br3 Cu2 2.3557(9) .
Br1 Cu1 2.3898(7) .
Br4 Cu2 2.3558(9) .
Cu2 O1 2.065(4) .
Cu1 Br1 2.3898(7) 2_665
Cu1 Br2 2.4332(7) 2_665
Cu1 Br2 2.4332(7) .
S3 C5 1.692(5) .
S3 C4 1.702(5) .
S2 C1 1.691(5) .
S2 C3 1.710(5) .
S1 C1 1.699(5) .
S1 C2 1.714(5) .
S4 C4 1.693(5) .
S4 C6 1.693(5) .
S7 C5 1.726(5) .
S7 C21 1.782(6) .
S8 C6 1.729(5) .
S8 C28 1.780(5) .
S6 C3 1.733(5) .
S6 C14 1.784(6) .
S5 C2 1.738(5) .
S5 C7 1.777(6) .
C1 C4 1.410(7) .
C3 C2 1.376(7) .
C6 C5 1.392(7) .
C14 C19 1.376(8) .
C14 C15 1.387(8) .
C21 C26 1.382(8) .
C21 C22 1.386(8) .
C28 C29 1.379(8) .
C28 C33 1.393(8) .
C7 C8 1.385(8) .
C7 C12 1.389(8) .
C29 C30 1.383(8) .
C29 H29 0.9300 .
C24 C25 1.374(9) .
C24 C23 1.390(9) .
C24 C27 1.512(8) .
O1 C35 1.437(8) .
O1 C38 1.454(7) .
C33 C32 1.385(8) .
C33 H33 0.9300 .
C30 C31 1.374(9) .
C30 H30 0.9300 .
C12 C11 1.384(9) .
C12 H12 0.9300 .
C15 C16 1.378(8) .
C15 H15 0.9300 .
C9 C8 1.379(8) .
C9 C10 1.387(9) .
C9 H9 0.9300 .
C22 C23 1.379(9) .
C22 H22 0.9300 .
C8 H8 0.9300 .
C31 C32 1.406(9) .
C31 C34 1.516(8) .
C26 C25 1.379(8) .
C26 H26 0.9300 .
C23 H23 0.9300 .
C10 C11 1.390(9) .
C10 C13 1.512(9) .
C25 H25 0.9300 .
C19 C18 1.393(8) .
C19 H19 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C16 C17 1.382(9) .
C16 H16 0.9300 .
C17 C18 1.383(9) .
C17 C20 1.518(8) .
C18 H18 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C11 H11 0.9300 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C32 H32 0.9300 .
C37 C38 1.511(10) .
C37 C36 1.517(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C36 C35 1.475(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C3 S2 C1 C4 172.8(5)
C3 S2 C1 S1 -4.5(4)
C2 S1 C1 C4 -172.3(5)
C2 S1 C1 S2 5.0(4)
C1 S2 C3 C2 2.0(5)
C1 S2 C3 S6 178.1(4)
C14 S6 C3 C2 -155.6(5)
C14 S6 C3 S2 28.5(5)
S2 C1 C4 S4 -177.0(3)
S1 C1 C4 S4 0.1(7)
S2 C1 C4 S3 3.6(7)
S1 C1 C4 S3 -179.3(3)
C6 S4 C4 C1 -178.1(5)
C6 S4 C4 S3 1.3(4)
C5 S3 C4 C1 178.0(5)
C5 S3 C4 S4 -1.4(4)
S2 C3 C2 S1 1.2(6)
S6 C3 C2 S1 -175.0(3)
S2 C3 C2 S5 179.7(3)
S6 C3 C2 S5 3.5(7)
C1 S1 C2 C3 -3.7(5)
C1 S1 C2 S5 177.8(4)
C7 S5 C2 C3 165.1(5)
C7 S5 C2 S1 -16.4(4)
C4 S4 C6 C5 -0.6(5)
C4 S4 C6 S8 -178.5(4)
C28 S8 C6 C5 159.2(5)
C28 S8 C6 S4 -23.0(4)
S4 C6 C5 S3 -0.3(6)
S8 C6 C5 S3 177.7(3)
S4 C6 C5 S7 179.2(3)
S8 C6 C5 S7 -2.9(7)
C4 S3 C5 C6 1.0(5)
C4 S3 C5 S7 -178.4(4)
C21 S7 C5 C6 -177.2(5)
C21 S7 C5 S3 2.1(4)
C3 S6 C14 C19 51.7(6)
C3 S6 C14 C15 -131.5(5)
C5 S7 C21 C26 -105.3(5)
C5 S7 C21 C22 80.7(5)
C6 S8 C28 C29 -51.7(5)
C6 S8 C28 C33 132.6(5)
C2 S5 C7 C8 -54.9(6)
C2 S5 C7 C12 128.9(5)
C33 C28 C29 C30 0.2(8)
S8 C28 C29 C30 -175.4(4)
Br5 Cu2 O1 C35 75.6(6)
Br3 Cu2 O1 C35 -174.4(6)
Br4 Cu2 O1 C35 -34.4(6)
Br5 Cu2 O1 C38 -116.2(6)
Br3 Cu2 O1 C38 -6.2(6)
Br4 Cu2 O1 C38 133.9(6)
C29 C28 C33 C32 -1.6(9)
S8 C28 C33 C32 174.1(5)
C28 C29 C30 C31 2.2(9)
C8 C7 C12 C11 0.1(9)
S5 C7 C12 C11 176.4(5)
C19 C14 C15 C16 1.4(9)
S6 C14 C15 C16 -175.4(5)
C26 C21 C22 C23 0.9(9)
S7 C21 C22 C23 174.8(5)
C10 C9 C8 C7 1.1(9)
C12 C7 C8 C9 -0.9(9)
S5 C7 C8 C9 -177.0(5)
C29 C30 C31 C32 -2.9(9)
C29 C30 C31 C34 177.2(6)
C22 C21 C26 C25 -0.6(9)
S7 C21 C26 C25 -174.6(5)
C21 C22 C23 C24 -0.4(10)
C25 C24 C23 C22 -0.4(10)
C27 C24 C23 C22 -179.4(6)
C8 C9 C10 C11 -0.4(9)
C8 C9 C10 C13 179.3(6)
C23 C24 C25 C26 0.7(10)
C27 C24 C25 C26 179.7(6)
C21 C26 C25 C24 -0.2(10)
C15 C14 C19 C18 -0.8(9)
S6 C14 C19 C18 175.8(5)
C14 C15 C16 C17 -1.0(10)
C15 C16 C17 C18 0.0(10)
C15 C16 C17 C20 177.9(6)
C16 C17 C18 C19 0.6(10)
C20 C17 C18 C19 -177.3(6)
C14 C19 C18 C17 -0.2(9)
C7 C12 C11 C10 0.6(9)
C9 C10 C11 C12 -0.4(9)
C13 C10 C11 C12 179.8(6)
C28 C33 C32 C31 0.8(9)
C30 C31 C32 C33 1.4(9)
C34 C31 C32 C33 -178.7(6)
C38 C37 C36 C35 -24.3(9)
C35 O1 C38 C37 23.1(8)
Cu2 O1 C38 C37 -146.8(5)
C36 C37 C38 O1 1.4(9)
C38 O1 C35 C36 -39.5(8)
Cu2 O1 C35 C36 131.0(5)
C37 C36 C35 O1 39.1(8)
