#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506819.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_4506819
loop_
_publ_author_name
'Ju, Huiyeong'
'Lee, Shim Sung'
_publ_section_title
;
 Assembly of Soft Metal Complexes of an O4S2-Macrocycle Displaying
 Endocyclic Monomer, Dumbbell-Like Dimer, and Endo-/Exocyclic Polymer
 Structures
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4972
_journal_paper_doi               10.1021/cg3008987
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C22 H28 Br Cu O4 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C24 H32 Br Cl4 Cu O4 S2'
_chemical_formula_weight         733.87
_chemical_name_systematic
; 
 ? 
;
_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                84.761(5)
_cell_angle_beta                 81.272(5)
_cell_angle_gamma                66.153(4)
_cell_formula_units_Z            4
_cell_length_a                   11.5178(10)
_cell_length_b                   11.5410(9)
_cell_length_c                   25.014(2)
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.21
_cell_volume                     3004.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            48525
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_T_max  0.5883
_exptl_absorpt_correction_T_min  0.5216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         5.167
_refine_diff_density_min         -2.640
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         14760
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1965
_refine_ls_R_factor_gt           0.1787
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+285.4187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4197
_refine_ls_wR_factor_ref         0.4266
_reflns_number_gt                11594
_reflns_number_total             14760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3008987_si_001.cif
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506819
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
Cu1 Cu 0.52401(19) 0.1021(2) 0.52467(9) 0.0225(5) Uani 1 1 d .
Cu2 Cu 0.9022(2) 0.96959(19) -0.02469(9) 0.0221(5) Uani 1 1 d .
Br1 Br 0.37131(15) 0.13446(15) 0.45797(8) 0.0235(4) Uani 1 1 d .
Br2 Br 0.85678(16) 1.13881(15) 0.04050(7) 0.0219(4) Uani 1 1 d .
Cl1 Cl 0.6426(7) 0.4738(6) 0.5332(3) 0.064(2) Uani 1 1 d .
Cl2 Cl 0.6210(9) 0.5484(9) 0.6438(4) 0.080(2) Uani 1 1 d .
Cl3 Cl 0.7816(10) 0.2066(9) 0.2068(4) 0.090(3) Uani 1 1 d .
Cl4 Cl 0.9176(14) -0.0601(12) 0.2308(4) 0.146(7) Uani 1 1 d .
Cl5 Cl 0.5356(6) 0.8475(6) -0.0304(3) 0.0564(17) Uani 1 1 d .
Cl6 Cl 0.4832(8) 0.8424(8) -0.1405(4) 0.071(2) Uani 1 1 d .
S1 S 0.4070(4) 0.1980(4) 0.60149(19) 0.0247(9) Uani 1 1 d .
S2 S 0.3126(3) 0.8461(4) 0.51937(17) 0.0167(7) Uani 1 1 d .
S3 S 0.8395(4) 0.8171(3) 0.02029(16) 0.0166(7) Uani 1 1 d .
S4 S 0.1748(4) 0.9321(4) 0.10242(18) 0.0236(9) Uani 1 1 d .
O1 O 0.0840(12) 0.7640(10) 0.4809(5) 0.021(2) Uani 1 1 d .
O2 O 0.0769(11) 0.5468(11) 0.5552(5) 0.025(3) Uani 1 1 d .
O3 O 0.3431(14) 0.4823(12) 0.6502(6) 0.033(3) Uani 1 1 d .
O4 O 0.2611(12) 0.7534(13) 0.6419(5) 0.031(3) Uani 1 1 d .
O5 O 0.5316(12) 0.5868(11) 0.0593(5) 0.027(3) Uani 1 1 d .
O6 O 0.7647(10) 0.5742(11) -0.0147(5) 0.020(2) Uani 1 1 d .
O7 O 0.7215(14) 0.7971(13) 0.1440(6) 0.034(3) Uani 1 1 d .
O8 O 0.4469(14) 0.8808(15) 0.1522(6) 0.036(3) Uani 1 1 d .
C1 C 0.0128(16) 0.6874(16) 0.4800(9) 0.029(4) Uani 1 1 d .
H1A H 0.0679 0.6078 0.4614 0.035 Uiso 1 1 calc R
H1B H -0.0609 0.7331 0.4596 0.035 Uiso 1 1 calc R
C2 C -0.0330(18) 0.6580(18) 0.5347(8) 0.028(4) Uani 1 1 d U
H2A H -0.1075 0.6357 0.5348 0.034 Uiso 1 1 calc R
H2B H -0.0590 0.7316 0.5579 0.034 Uiso 1 1 calc R
C3 C 0.0536(17) 0.4940(18) 0.6061(7) 0.025(4) Uani 1 1 d .
C4 C -0.0553(17) 0.5486(18) 0.6407(9) 0.030(4) Uani 1 1 d .
H4A H -0.1213 0.6256 0.6305 0.036 Uiso 1 1 calc R
C5 C -0.0689(18) 0.491(2) 0.6910(8) 0.034(5) Uani 1 1 d .
H5A H -0.1446 0.5292 0.7153 0.041 Uiso 1 1 calc R
C6 C 0.023(2) 0.379(2) 0.7064(9) 0.036(5) Uani 1 1 d .
H6A H 0.0131 0.3390 0.7405 0.043 Uiso 1 1 calc R
C7 C 0.1367(18) 0.3267(16) 0.6690(7) 0.025(3) Uani 1 1 d .
H7A H 0.2020 0.2488 0.6787 0.030 Uiso 1 1 calc R
C8 C 0.1560(16) 0.3831(15) 0.6193(7) 0.022(3) Uani 1 1 d .
C9 C 0.2692(15) 0.3310(16) 0.5783(7) 0.022(3) Uani 1 1 d .
H9A H 0.2969 0.4002 0.5645 0.027 Uiso 1 1 calc R
H9B H 0.2431 0.3031 0.5475 0.027 Uiso 1 1 calc R
C10 C 0.4990(18) 0.2756(17) 0.6264(8) 0.027(4) Uani 1 1 d .
H10A H 0.5779 0.2094 0.6384 0.033 Uiso 1 1 calc R
H10B H 0.5251 0.3248 0.5960 0.033 Uiso 1 1 calc R
C11 C 0.427(2) 0.363(2) 0.6725(9) 0.037(5) Uani 1 1 d .
H11A H 0.3772 0.3250 0.6981 0.044 Uiso 1 1 calc R
H11B H 0.4886 0.3770 0.6923 0.044 Uiso 1 1 calc R
C12 C 0.263(2) 0.5645(19) 0.6933(9) 0.039(5) Uani 1 1 d .
H12A H 0.3162 0.5771 0.7179 0.047 Uiso 1 1 calc R
H12B H 0.2065 0.5265 0.7146 0.047 Uiso 1 1 calc R
C13 C 0.183(2) 0.691(2) 0.6671(10) 0.040(5) Uani 1 1 d .
H13A H 0.1363 0.6767 0.6398 0.048 Uiso 1 1 calc R
H13B H 0.1182 0.7460 0.6950 0.048 Uiso 1 1 calc R
C14 C 0.1936(17) 0.8767(17) 0.6244(7) 0.027(4) Uani 1 1 d .
H14A H 0.1617 0.9331 0.6556 0.033 Uiso 1 1 calc R
H14B H 0.1190 0.8812 0.6079 0.033 Uiso 1 1 calc R
C15 C 0.2787(17) 0.9196(16) 0.5837(7) 0.023(3) Uani 1 1 d .
H15A H 0.3603 0.8998 0.5981 0.028 Uiso 1 1 calc R
H15B H 0.2373 1.0127 0.5781 0.028 Uiso 1 1 calc R
C16 C 0.1651(16) 0.9547(16) 0.4915(7) 0.021(3) Uani 1 1 d .
H16A H 0.0895 0.9572 0.5169 0.025 Uiso 1 1 calc R
H16B H 0.1636 1.0414 0.4874 0.025 Uiso 1 1 calc R
C17 C 0.1583(14) 0.9124(16) 0.4376(7) 0.023(2) Uani 1 1 d .
C18 C 0.1891(18) 0.9756(18) 0.3902(8) 0.031(4) Uani 1 1 d .
H18A H 0.2157 1.0424 0.3931 0.037 Uiso 1 1 calc R
C19 C 0.181(2) 0.942(2) 0.3383(8) 0.036(5) Uani 1 1 d .
H19A H 0.2066 0.9795 0.3059 0.043 Uiso 1 1 calc R
C20 C 0.134(2) 0.851(2) 0.3382(10) 0.043(5) Uani 1 1 d .
H20A H 0.1222 0.8311 0.3040 0.052 Uiso 1 1 calc R
C21 C 0.1027(19) 0.7831(18) 0.3827(8) 0.030(4) Uani 1 1 d .
H21A H 0.0740 0.7179 0.3794 0.036 Uiso 1 1 calc R
C22 C 0.1161(18) 0.8185(16) 0.4330(7) 0.025(4) Uani 1 1 d .
C23 C 0.6461(18) 0.4739(18) 0.0396(8) 0.029(4) Uani 1 1 d U
H23A H 0.7143 0.4537 0.0630 0.035 Uiso 1 1 calc R
H23B H 0.6238 0.3995 0.0399 0.035 Uiso 1 1 calc R
C24 C 0.6889(17) 0.5053(17) -0.0149(9) 0.030(4) Uani 1 1 d .
H24A H 0.7390 0.4264 -0.0348 0.036 Uiso 1 1 calc R
H24B H 0.6138 0.5560 -0.0338 0.036 Uiso 1 1 calc R
C25 C 0.8295(17) 0.5963(16) -0.0632(7) 0.024(3) Uani 1 1 d .
C26 C 0.8052(19) 0.5712(18) -0.1137(9) 0.034(5) Uani 1 1 d .
H26A H 0.7399 0.5422 -0.1160 0.041 Uiso 1 1 calc R
C27 C 0.880(2) 0.590(2) -0.1596(10) 0.044(6) Uani 1 1 d .
H27A H 0.8672 0.5700 -0.1935 0.053 Uiso 1 1 calc R
C28 C 0.970(3) 0.637(2) -0.1587(9) 0.044(6) Uani 1 1 d .
H28A H 1.0172 0.6516 -0.1913 0.053 Uiso 1 1 calc R
C29 C 0.9937(19) 0.6628(17) -0.1078(8) 0.029(4) Uani 1 1 d .
H29A H 1.0588 0.6924 -0.1058 0.035 Uiso 1 1 calc R
C30 C 0.9206(18) 0.6445(16) -0.0610(7) 0.025(3) Uani 1 1 d .
C31 C 0.9538(15) 0.6632(15) -0.0067(7) 0.021(3) Uani 1 1 d .
H31A H 1.0417 0.6605 -0.0112 0.025 Uiso 1 1 calc R
H31B H 0.9506 0.5939 0.0192 0.025 Uiso 1 1 calc R
C32 C 0.9027(17) 0.7990(15) 0.0838(7) 0.023(3) Uani 1 1 d .
H32A H 0.9971 0.7556 0.0777 0.027 Uiso 1 1 calc R
H32B H 0.8808 0.8838 0.0978 0.027 Uiso 1 1 calc R
C33 C 0.8491(19) 0.7227(19) 0.1257(8) 0.031(4) Uani 1 1 d .
H33A H 0.8546 0.6455 0.1092 0.038 Uiso 1 1 calc R
H33B H 0.9000 0.6963 0.1565 0.038 Uiso 1 1 calc R
C34 C 0.650(2) 0.7295(19) 0.1690(9) 0.036(5) Uani 1 1 d .
H34A H 0.6969 0.6702 0.1970 0.043 Uiso 1 1 calc R
H34B H 0.6391 0.6788 0.1417 0.043 Uiso 1 1 calc R
C35 C 0.526(2) 0.813(3) 0.1935(10) 0.052(7) Uani 1 1 d .
H35A H 0.5359 0.8734 0.2162 0.062 Uiso 1 1 calc R
H35B H 0.4852 0.7625 0.2172 0.062 Uiso 1 1 calc R
C36 C 0.325(2) 0.969(2) 0.1731(8) 0.037(5) Uani 1 1 d .
H36A H 0.3338 1.0358 0.1923 0.044 Uiso 1 1 calc R
H36B H 0.2802 0.9260 0.1991 0.044 Uiso 1 1 calc R
C37 C 0.2474(19) 1.0287(17) 0.1265(9) 0.032(4) Uani 1 1 d .
H37A H 0.3040 1.0466 0.0959 0.038 Uiso 1 1 calc R
H37B H 0.1787 1.1107 0.1379 0.038 Uiso 1 1 calc R
C38 C 0.3124(14) 0.7886(16) 0.0807(7) 0.023(2) Uani 1 1 d .
H38A H 0.2918 0.7547 0.0501 0.028 Uiso 1 1 calc R
H38B H 0.3854 0.8122 0.0668 0.028 Uiso 1 1 calc R
C39 C 0.3540(15) 0.6858(16) 0.1226(8) 0.023(3) Uani 1 1 d .
C40 C 0.2866(18) 0.6811(17) 0.1724(8) 0.029(4) Uani 1 1 d .
H40A H 0.2058 0.7484 0.1813 0.034 Uiso 1 1 calc R
C41 C 0.331(2) 0.582(2) 0.2107(9) 0.038(5) Uani 1 1 d .
H41A H 0.2842 0.5838 0.2456 0.046 Uiso 1 1 calc R
C42 C 0.444(2) 0.4814(19) 0.1966(10) 0.045(6) Uani 1 1 d .
H42A H 0.4735 0.4126 0.2218 0.054 Uiso 1 1 calc R
C43 C 0.516(2) 0.4766(18) 0.1467(10) 0.035(5) Uani 1 1 d .
H43A H 0.5948 0.4066 0.1376 0.042 Uiso 1 1 calc R
C44 C 0.4687(18) 0.5805(16) 0.1098(7) 0.024(4) Uani 1 1 d .
C45 C 0.548(2) 0.587(2) 0.5839(13) 0.057(8) Uani 1 1 d .
H45A H 0.5407 0.6733 0.5705 0.068 Uiso 1 1 calc R
H45B H 0.4613 0.5879 0.5914 0.068 Uiso 1 1 calc R
C47 C 0.839(3) 0.052(2) 0.1843(10) 0.060(8) Uani 1 1 d .
H47A H 0.7660 0.0354 0.1759 0.072 Uiso 1 1 calc R
H47B H 0.8978 0.0453 0.1504 0.072 Uiso 1 1 calc R
C48 C 0.432(2) 0.927(2) -0.0814(11) 0.047(6) Uani 1 1 d .
H48A H 0.3439 0.9367 -0.0676 0.057 Uiso 1 1 calc R
H48B H 0.4322 1.0128 -0.0893 0.057 Uiso 1 1 calc R
Cl7 Cl 0.3296(16) 0.1902(13) 0.2832(6) 0.141(6) Uani 1 1 d .
Cl8 Cl 0.598(2) 0.033(2) 0.2827(9) 0.210(10) Uani 1 1 d .
C49 C 0.489(4) 0.135(4) 0.3076(17) 0.114(18) Uani 1 1 d .
H49A H 0.5117 0.2090 0.3057 0.137 Uiso 1 1 calc R
H49B H 0.4769 0.1103 0.3464 0.137 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'
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'
Cl Cl 0.1484 0.1585 '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
S1 Cu1 S2 121.39(18) . 2_666
S1 Cu1 Br1 107.32(14) . .
S2 Cu1 Br1 107.21(14) 2_666 .
S1 Cu1 Br1 110.01(15) . 2_656
S2 Cu1 Br1 104.04(12) 2_666 2_656
Br1 Cu1 Br1 105.90(9) . 2_656
S1 Cu1 Cu1 122.08(17) . 2_656
S2 Cu1 Cu1 116.53(15) 2_666 2_656
Br1 Cu1 Cu1 53.29(7) . 2_656
Br1 Cu1 Cu1 52.60(7) 2_656 2_656
S4 Cu2 S3 121.73(17) 2_675 .
S4 Cu2 Br2 107.16(14) 2_675 .
S3 Cu2 Br2 107.72(13) . .
S4 Cu2 Br2 110.15(15) 2_675 2_775
S3 Cu2 Br2 103.99(12) . 2_775
Br2 Cu2 Br2 104.91(9) . 2_775
Cu1 Br1 Cu1 74.10(9) . 2_656
Cu2 Br2 Cu2 75.09(9) . 2_775
C9 S1 C10 103.5(8) . .
C9 S1 Cu1 104.5(6) . .
C10 S1 Cu1 106.0(6) . .
C15 S2 C16 97.2(8) . .
C15 S2 Cu1 102.9(6) . 2_666
C16 S2 Cu1 106.6(6) . 2_666
C32 S3 C31 96.5(7) . .
C32 S3 Cu2 101.7(6) . .
C31 S3 Cu2 106.7(6) . .
C38 S4 C37 103.3(8) . .
C38 S4 Cu2 104.8(6) . 2_675
C37 S4 Cu2 105.8(7) . 2_675
C22 O1 C1 118.2(14) . .
C3 O2 C2 117.3(13) . .
C11 O3 C12 110.3(16) . .
C14 O4 C13 113.9(15) . .
C44 O5 C23 118.8(14) . .
C25 O6 C24 118.7(14) . .
C34 O7 C33 115.0(15) . .
C36 O8 C35 113.5(17) . .
O1 C1 C2 110.4(15) . .
C1 C2 O2 106.3(14) . .
C4 C3 O2 123.2(18) . .
C4 C3 C8 123.2(18) . .
O2 C3 C8 113.5(15) . .
C3 C4 C5 119.2(18) . .
C6 C5 C4 121.7(18) . .
C5 C6 C7 117(2) . .
C8 C7 C6 123.3(17) . .
C7 C8 C3 115.5(16) . .
C7 C8 C9 125.6(15) . .
C3 C8 C9 118.7(16) . .
C8 C9 S1 115.9(12) . .
C11 C10 S1 114.3(14) . .
O3 C11 C10 108.3(16) . .
O3 C12 C13 107.5(17) . .
O4 C13 C12 110.7(17) . .
O4 C14 C15 109.8(14) . .
C14 C15 S2 112.8(13) . .
C17 C16 S2 111.0(11) . .
C22 C17 C18 118.8(17) . .
C22 C17 C16 122.1(17) . .
C18 C17 C16 119.1(17) . .
C17 C18 C19 121.4(19) . .
C20 C19 C18 115(2) . .
C19 C20 C21 127(2) . .
C20 C21 C22 115.0(19) . .
O1 C22 C17 115.6(15) . .
O1 C22 C21 122.0(17) . .
C17 C22 C21 122.4(18) . .
C24 C23 O5 106.8(15) . .
O6 C24 C23 110.9(16) . .
C30 C25 O6 117.6(16) . .
C30 C25 C26 120.2(17) . .
O6 C25 C26 122.3(16) . .
C27 C26 C25 117.5(18) . .
C28 C27 C26 124(2) . .
C27 C28 C29 119(2) . .
C30 C29 C28 119.4(19) . .
C25 C30 C29 120.7(17) . .
C25 C30 C31 120.4(17) . .
C29 C30 C31 118.5(17) . .
C30 C31 S3 109.9(11) . .
C33 C32 S3 111.5(13) . .
O7 C33 C32 109.5(15) . .
O7 C34 C35 111.6(19) . .
C34 C35 O8 109.9(19) . .
O8 C36 C37 108.7(17) . .
C36 C37 S4 114.8(14) . .
C39 C38 S4 116.0(13) . .
C40 C39 C44 116.4(17) . .
C40 C39 C38 125.6(15) . .
C44 C39 C38 117.9(16) . .
C39 C40 C41 123.2(18) . .
C42 C41 C40 118(2) . .
C41 C42 C43 122.4(18) . .
C42 C43 C44 117.3(18) . .
O5 C44 C39 114.8(15) . .
O5 C44 C43 122.8(17) . .
C39 C44 C43 122.4(18) . .
Cl2 C45 Cl1 110.1(12) . .
Cl4 C47 Cl3 113.0(16) . .
Cl6 C48 Cl5 111.1(12) . .
Cl8 C49 Cl7 122(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.265(5) .
Cu1 S2 2.296(4) 2_666
Cu1 Br1 2.503(3) .
Cu1 Br1 2.525(3) 2_656
Cu1 Cu1 3.030(4) 2_656
Cu2 S4 2.272(5) 2_675
Cu2 S3 2.303(4) .
Cu2 Br2 2.499(3) .
Cu2 Br2 2.525(3) 2_775
Br1 Cu1 2.525(3) 2_656
Br2 Cu2 2.525(3) 2_775
Cl1 C45 1.80(3) .
Cl2 C45 1.76(3) .
Cl3 C47 1.74(3) .
Cl4 C47 1.72(3) .
Cl5 C48 1.80(2) .
Cl6 C48 1.74(3) .
S1 C9 1.832(16) .
S1 C10 1.839(19) .
S2 C15 1.803(17) .
S2 C16 1.850(17) .
S2 Cu1 2.296(4) 2_666
S3 C32 1.806(17) .
S3 C31 1.844(16) .
S4 C38 1.825(16) .
S4 C37 1.825(19) .
S4 Cu2 2.272(5) 2_675
O1 C22 1.37(2) .
O1 C1 1.432(19) .
O2 C3 1.40(2) .
O2 C2 1.51(2) .
O3 C11 1.45(2) .
O3 C12 1.45(2) .
O4 C14 1.38(2) .
O4 C13 1.41(3) .
O5 C44 1.37(2) .
O5 C23 1.49(2) .
O6 C25 1.39(2) .
O6 C24 1.40(2) .
O7 C34 1.40(2) .
O7 C33 1.40(2) .
O8 C36 1.42(3) .
O8 C35 1.44(2) .
C1 C2 1.45(3) .
C3 C4 1.36(3) .
C3 C8 1.40(2) .
C4 C5 1.39(3) .
C5 C6 1.36(3) .
C6 C7 1.43(3) .
C7 C8 1.38(3) .
C8 C9 1.48(2) .
C10 C11 1.51(3) .
C12 C13 1.53(3) .
C14 C15 1.50(3) .
C16 C17 1.50(2) .
C17 C22 1.37(3) .
C17 C18 1.41(3) .
C18 C19 1.42(3) .
C19 C20 1.36(3) .
C20 C21 1.39(3) .
C21 C22 1.41(2) .
C23 C24 1.44(3) .
C25 C30 1.38(3) .
C25 C26 1.41(3) .
C26 C27 1.39(3) .
C27 C28 1.35(3) .
C28 C29 1.42(3) .
C29 C30 1.39(3) .
C30 C31 1.52(2) .
C32 C33 1.53(3) .
C34 C35 1.44(3) .
C36 C37 1.52(3) .
C38 C39 1.48(2) .
C39 C40 1.37(3) .
C39 C44 1.40(2) .
C40 C41 1.41(2) .
C41 C42 1.37(3) .
C42 C43 1.38(3) .
C43 C44 1.42(3) .
Cl7 C49 1.86(4) .
Cl8 C49 1.44(4) .
