#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215027.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_7215027
loop_
_publ_author_name
'Park, In-Hyeok'
'Kim, Hyun Jee'
'Lee, Shim Sung'
_publ_section_title
;
 Anion-dependent coordinative networking of macrocycle with copper(i)
 halides
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4589
_journal_paper_doi               10.1039/c2ce25111f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C50 H52 Cu4 I4 O4 S4, C H2 Cl2'
_chemical_formula_sum            'C51 H54 Cl2 Cu4 I4 O4 S4'
_chemical_formula_weight         1691.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 125.048(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.215(4)
_cell_length_b                   13.9659(14)
_cell_length_c                   28.036(5)
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.25
_cell_volume                     11609(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51195
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    3.850
_exptl_absorpt_correction_T_max  0.4584
_exptl_absorpt_correction_T_min  0.2491
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.579
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         12638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0363
_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)+(0.0481P)²+25.7320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                11205
_reflns_number_total             12638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25111f.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215027
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.100001(16) 0.30712(3) 0.47908(2) 0.02781(11) Uani 1 1 d .
Cu2 Cu 0.090180(17) 0.50104(3) 0.47625(2) 0.03135(12) Uani 1 1 d .
Cu3 Cu 0.156027(17) 0.42372(3) 0.47042(2) 0.02977(11) Uani 1 1 d .
Cu4 Cu 0.160671(17) 0.41856(3) 0.57287(2) 0.03094(12) Uani 1 1 d .
I1 I 0.076434(9) 0.395645(16) 0.541750(12) 0.02925(7) Uani 1 1 d .
I2 I 0.070139(8) 0.398029(16) 0.379479(11) 0.02662(7) Uani 1 1 d .
I3 I 0.171120(9) 0.583518(16) 0.531167(11) 0.02834(7) Uani 1 1 d .
I4 I 0.190255(8) 0.275657(17) 0.543008(11) 0.03058(7) Uani 1 1 d .
S1 S 0.07079(3) 1.15468(6) 0.45759(4) 0.0263(2) Uani 1 1 d .
S2 S 0.04232(3) 0.62989(6) 0.43573(4) 0.0268(2) Uani 1 1 d .
S3 S 0.18886(3) 0.45038(7) 0.42237(4) 0.0287(2) Uani 1 1 d .
S4 S 0.20050(3) 0.55302(7) 0.17217(4) 0.0306(2) Uani 1 1 d .
O1 O -0.04640(11) 0.75650(19) 0.36609(13) 0.0367(7) Uani 1 1 d .
O2 O -0.03113(10) 1.04358(18) 0.42137(14) 0.0335(6) Uani 1 1 d .
O3 O 0.28379(11) 0.5537(2) 0.30928(13) 0.0388(7) Uani 1 1 d .
O4 O 0.26315(12) 0.5988(2) 0.43844(16) 0.0486(9) Uani 1 1 d .
C1 C -0.05660(14) 0.8553(3) 0.36553(19) 0.0337(9) Uani 1 1 d .
H1A H -0.0893 0.8670 0.3369 0.040 Uiso 1 1 calc R
H1B H -0.0397 0.8954 0.3552 0.040 Uiso 1 1 calc R
C2 C -0.04278(16) 0.8780(3) 0.4259(2) 0.0357(10) Uani 1 1 d .
H2A H -0.0096 0.8713 0.4533 0.043 Uiso 1 1 calc R
H2B H -0.0569 0.8312 0.4374 0.043 Uiso 1 1 calc R
C3 C -0.05630(16) 0.9781(3) 0.4306(2) 0.0376(10) Uani 1 1 d .
H3A H -0.0890 0.9878 0.4010 0.045 Uiso 1 1 calc R
H3B H -0.0499 0.9881 0.4697 0.045 Uiso 1 1 calc R
C4 C -0.04152(13) 1.1385(3) 0.41700(18) 0.0299(9) Uani 1 1 d .
C5 C -0.07312(14) 1.1759(3) 0.4253(2) 0.0359(9) Uani 1 1 d .
H5A H -0.0890 1.1348 0.4346 0.043 Uiso 1 1 calc R
C6 C -0.08112(15) 1.2727(3) 0.4198(2) 0.0407(11) Uani 1 1 d .
H6A H -0.1023 1.2980 0.4262 0.049 Uiso 1 1 calc R
C7 C -0.05931(15) 1.3339(3) 0.4052(2) 0.0457(12) Uani 1 1 d .
H7A H -0.0655 1.4007 0.4011 0.055 Uiso 1 1 calc R
C8 C -0.02848(15) 1.2965(3) 0.3968(2) 0.0400(11) Uani 1 1 d .
H8A H -0.0130 1.3383 0.3871 0.048 Uiso 1 1 calc R
C9 C -0.01919(13) 1.1992(3) 0.40196(19) 0.0295(8) Uani 1 1 d .
C10 C 0.01366(13) 1.1594(3) 0.39090(19) 0.0309(9) Uani 1 1 d .
H10A H 0.0135 1.1999 0.3618 0.037 Uiso 1 1 calc R
H10B H 0.0041 1.0941 0.3745 0.037 Uiso 1 1 calc R
C11 C 0.09773(14) 1.0930(2) 0.4277(2) 0.0306(9) Uani 1 1 d .
H11A H 0.0884 1.1234 0.3905 0.037 Uiso 1 1 calc R
H11B H 0.1309 1.0993 0.4551 0.037 Uiso 1 1 calc R
C12 C 0.08526(13) 0.9886(3) 0.41750(18) 0.0278(8) Uani 1 1 d .
C13 C 0.05632(15) 0.9512(3) 0.36189(19) 0.0339(9) Uani 1 1 d .
H13A H 0.0430 0.9928 0.3292 0.041 Uiso 1 1 calc R
C14 C 0.10346(15) 0.9273(3) 0.4644(2) 0.0371(10) Uani 1 1 d .
H14A H 0.1229 0.9518 0.5028 0.045 Uiso 1 1 calc R
C15 C 0.04655(14) 0.8540(3) 0.35338(17) 0.0316(9) Uani 1 1 d .
H15A H 0.0267 0.8296 0.3150 0.038 Uiso 1 1 calc R
C16 C 0.09373(14) 0.8302(3) 0.45611(18) 0.0353(10) Uani 1 1 d .
H16A H 0.1065 0.7891 0.4890 0.042 Uiso 1 1 calc R
C17 C 0.06582(12) 0.7922(2) 0.40088(17) 0.0236(7) Uani 1 1 d .
C18 C 0.05878(13) 0.6858(2) 0.39173(17) 0.0257(8) Uani 1 1 d .
H18A H 0.0871 0.6558 0.4013 0.031 Uiso 1 1 calc R
H18B H 0.0351 0.6732 0.3501 0.031 Uiso 1 1 calc R
C19 C -0.01317(13) 0.5760(3) 0.38213(19) 0.0306(9) Uani 1 1 d .
H19A H -0.0087 0.5077 0.3773 0.037 Uiso 1 1 calc R
H19B H -0.0315 0.5785 0.3980 0.037 Uiso 1 1 calc R
C20 C -0.03904(13) 0.6224(3) 0.32374(19) 0.0304(9) Uani 1 1 d .
C21 C -0.04647(14) 0.5748(3) 0.2753(2) 0.0363(10) Uani 1 1 d .
H21A H -0.0354 0.5114 0.2796 0.044 Uiso 1 1 calc R
C22 C -0.06949(16) 0.6176(4) 0.2215(2) 0.0450(11) Uani 1 1 d .
H22A H -0.0749 0.5834 0.1887 0.054 Uiso 1 1 calc R
C23 C -0.08460(15) 0.7099(4) 0.2151(2) 0.0454(11) Uani 1 1 d .
H23A H -0.0998 0.7398 0.1780 0.054 Uiso 1 1 calc R
C24 C -0.07796(15) 0.7606(3) 0.2626(2) 0.0396(10) Uani 1 1 d .
H24A H -0.0887 0.8244 0.2579 0.048 Uiso 1 1 calc R
C25 C -0.05553(13) 0.7163(3) 0.31617(19) 0.0317(9) Uani 1 1 d .
C26 C 0.29013(17) 0.5666(3) 0.3638(2) 0.0450(11) Uani 1 1 d .
H26A H 0.3226 0.5746 0.3951 0.054 Uiso 1 1 calc R
H26B H 0.2790 0.5098 0.3731 0.054 Uiso 1 1 calc R
C27 C 0.26476(17) 0.6534(3) 0.3601(2) 0.0471(12) Uani 1 1 d .
H27A H 0.2320 0.6415 0.3325 0.056 Uiso 1 1 calc R
H27B H 0.2728 0.7076 0.3450 0.056 Uiso 1 1 calc R
C28 C 0.27513(18) 0.6795(3) 0.4189(3) 0.0522(13) Uani 1 1 d .
H28A H 0.3076 0.6943 0.4467 0.063 Uiso 1 1 calc R
H28B H 0.2575 0.7364 0.4155 0.063 Uiso 1 1 calc R
C29 C 0.27860(16) 0.5943(4) 0.4955(2) 0.0465(12) Uani 1 1 d .
C30 C 0.29959(19) 0.6702(5) 0.5349(3) 0.0693(19) Uani 1 1 d .
H30A H 0.3035 0.7304 0.5226 0.083 Uiso 1 1 calc R
C31 C 0.3145(2) 0.6559(7) 0.5922(3) 0.084(3) Uani 1 1 d .
H31A H 0.3279 0.7078 0.6188 0.101 Uiso 1 1 calc R
C32 C 0.3107(2) 0.5716(7) 0.6111(3) 0.088(3) Uani 1 1 d .
H32A H 0.3222 0.5631 0.6510 0.106 Uiso 1 1 calc R
C33 C 0.28929(17) 0.4952(5) 0.5715(2) 0.0644(17) Uani 1 1 d .
H33A H 0.2862 0.4352 0.5848 0.077 Uiso 1 1 calc R
C34 C 0.27276(14) 0.5065(4) 0.5136(2) 0.0431(11) Uani 1 1 d .
C35 C 0.24942(14) 0.4277(3) 0.4705(2) 0.0397(10) Uani 1 1 d .
H35A H 0.2549 0.3664 0.4913 0.048 Uiso 1 1 calc R
H35B H 0.2619 0.4221 0.4471 0.048 Uiso 1 1 calc R
C36 C 0.17254(16) 0.3532(3) 0.37097(19) 0.0367(10) Uani 1 1 d .
H36A H 0.1915 0.2966 0.3922 0.044 Uiso 1 1 calc R
H36B H 0.1408 0.3358 0.3541 0.044 Uiso 1 1 calc R
C37 C 0.17714(14) 0.3772(3) 0.32214(18) 0.0305(8) Uani 1 1 d .
C38 C 0.15338(16) 0.4537(4) 0.2851(2) 0.0444(11) Uani 1 1 d .
H38A H 0.1359 0.4934 0.2924 0.053 Uiso 1 1 calc R
C39 C 0.20270(14) 0.3213(3) 0.31056(18) 0.0312(8) Uani 1 1 d .
H39A H 0.2195 0.2690 0.3354 0.037 Uiso 1 1 calc R
C40 C 0.15485(16) 0.4726(3) 0.2385(2) 0.0422(11) Uani 1 1 d .
H40A H 0.1383 0.5254 0.2140 0.051 Uiso 1 1 calc R
C41 C 0.20403(13) 0.3407(3) 0.26308(17) 0.0285(8) Uani 1 1 d .
H41A H 0.2217 0.3013 0.2559 0.034 Uiso 1 1 calc R
C42 C 0.17997(13) 0.4168(3) 0.22573(17) 0.0275(8) Uani 1 1 d .
C43 C 0.17888(14) 0.4354(3) 0.17254(17) 0.0301(8) Uani 1 1 d .
H43A H 0.1474 0.4296 0.1378 0.036 Uiso 1 1 calc R
H43B H 0.1970 0.3857 0.1696 0.036 Uiso 1 1 calc R
C44 C 0.25845(14) 0.5278(3) 0.19593(19) 0.0391(10) Uani 1 1 d .
H44A H 0.2576 0.5067 0.1616 0.047 Uiso 1 1 calc R
H44B H 0.2759 0.5882 0.2101 0.047 Uiso 1 1 calc R
C45 C 0.28328(13) 0.4533(3) 0.24293(18) 0.0333(9) Uani 1 1 d .
C46 C 0.29355(15) 0.3660(3) 0.2294(2) 0.0405(10) Uani 1 1 d .
H46A H 0.2845 0.3544 0.1907 0.049 Uiso 1 1 calc R
C47 C 0.31679(17) 0.2952(3) 0.2714(2) 0.0469(12) Uani 1 1 d .
H47A H 0.3236 0.2359 0.2615 0.056 Uiso 1 1 calc R
C48 C 0.32986(15) 0.3125(3) 0.3277(2) 0.0437(11) Uani 1 1 d .
H48A H 0.3457 0.2645 0.3566 0.052 Uiso 1 1 calc R
C49 C 0.32028(14) 0.3976(3) 0.3420(2) 0.0372(10) Uani 1 1 d .
H49A H 0.3299 0.4089 0.3810 0.045 Uiso 1 1 calc R
C50 C 0.29625(13) 0.4684(3) 0.29956(18) 0.0332(9) Uani 1 1 d .
Cl1 Cl -0.11289(19) 1.0586(2) 0.26607(16) 0.241(3) Uani 1 1 d .
Cl2 Cl -0.06813(14) 1.1989(5) 0.23438(16) 0.236(3) Uani 1 1 d .
C51 C -0.1064(3) 1.1688(6) 0.2531(4) 0.105(3) Uani 1 1 d .
H51B H -0.0973 1.2067 0.2881 0.126 Uiso 1 1 calc R
H51A H -0.1365 1.1924 0.2211 0.126 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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 I1 109.26(3) 1_545 .
S1 Cu1 I2 108.53(3) 1_545 .
I1 Cu1 I2 112.31(2) . .
S1 Cu1 I4 102.81(3) 1_545 .
I1 Cu1 I4 111.16(2) . .
I2 Cu1 I4 112.28(2) . .
S1 Cu1 Cu3 141.83(3) 1_545 .
I1 Cu1 Cu3 108.64(2) . .
I2 Cu1 Cu3 59.741(17) . .
I4 Cu1 Cu3 58.553(17) . .
S1 Cu1 Cu2 151.60(3) 1_545 .
I1 Cu1 Cu2 58.077(16) . .
I2 Cu1 Cu2 61.899(16) . .
I4 Cu1 Cu2 105.522(19) . .
Cu3 Cu1 Cu2 59.611(18) . .
S1 Cu1 Cu4 140.47(3) 1_545 .
I1 Cu1 Cu4 59.141(19) . .
I2 Cu1 Cu4 110.70(2) . .
I4 Cu1 Cu4 57.374(16) . .
Cu3 Cu1 Cu4 61.18(2) . .
Cu2 Cu1 Cu4 58.919(18) . .
S2 Cu2 I1 113.25(3) . .
S2 Cu2 I3 102.37(3) . .
I1 Cu2 I3 115.30(2) . .
S2 Cu2 Cu4 147.55(4) . .
I1 Cu2 Cu4 60.34(2) . .
I3 Cu2 Cu4 60.701(17) . .
S2 Cu2 Cu3 136.35(4) . .
I1 Cu2 Cu3 110.33(2) . .
I3 Cu2 Cu3 59.507(18) . .
Cu4 Cu2 Cu3 62.00(2) . .
S2 Cu2 Cu1 147.32(3) . .
I1 Cu2 Cu1 59.653(16) . .
I3 Cu2 Cu1 109.30(2) . .
Cu4 Cu2 Cu1 60.860(18) . .
Cu3 Cu2 Cu1 60.053(18) . .
S2 Cu2 I2 102.90(3) . .
I1 Cu2 I2 110.28(2) . .
I3 Cu2 I2 111.86(2) . .
Cu4 Cu2 I2 109.07(2) . .
Cu3 Cu2 I2 58.592(17) . .
Cu1 Cu2 I2 57.984(16) . .
S3 Cu3 I4 114.03(3) . .
S3 Cu3 I3 104.79(3) . .
I4 Cu3 I3 109.14(2) . .
S3 Cu3 I2 99.99(3) . .
I4 Cu3 I2 113.60(2) . .
I3 Cu3 I2 114.80(2) . .
S3 Cu3 Cu2 138.27(3) . .
I4 Cu3 Cu2 107.70(2) . .
I3 Cu3 Cu2 59.481(17) . .
I2 Cu3 Cu2 61.96(2) . .
S3 Cu3 Cu1 144.97(3) . .
I4 Cu3 Cu1 60.611(17) . .
I3 Cu3 Cu1 109.52(2) . .
I2 Cu3 Cu1 59.158(19) . .
Cu2 Cu3 Cu1 60.337(19) . .
S3 Cu3 Cu4 150.62(3) . .
I4 Cu3 Cu4 57.561(17) . .
I3 Cu3 Cu4 59.552(17) . .
I2 Cu3 Cu4 109.13(2) . .
Cu2 Cu3 Cu4 58.712(19) . .
Cu1 Cu3 Cu4 59.855(18) . .
S4 Cu4 I4 115.32(3) 6_566 .
S4 Cu4 I1 102.66(4) 6_566 .
I4 Cu4 I1 113.886(19) . .
S4 Cu4 Cu2 135.39(3) 6_566 .
I4 Cu4 Cu2 109.28(2) . .
I1 Cu4 Cu2 58.418(18) . .
S4 Cu4 I3 103.19(3) 6_566 .
I4 Cu4 I3 109.03(2) . .
I1 Cu4 I3 112.224(19) . .
Cu2 Cu4 I3 59.197(17) . .
S4 Cu4 Cu1 148.36(4) 6_566 .
I4 Cu4 Cu1 60.720(17) . .
I1 Cu4 Cu1 58.831(17) . .
Cu2 Cu4 Cu1 60.22(2) . .
I3 Cu4 Cu1 107.60(2) . .
S4 Cu4 Cu3 149.65(4) 6_566 .
I4 Cu4 Cu3 58.850(17) . .
I1 Cu4 Cu3 106.61(2) . .
Cu2 Cu4 Cu3 59.29(2) . .
I3 Cu4 Cu3 58.138(16) . .
Cu1 Cu4 Cu3 58.97(2) . .
Cu2 I1 Cu1 62.271(19) . .
Cu2 I1 Cu4 61.241(17) . .
Cu1 I1 Cu4 62.028(17) . .
Cu1 I2 Cu3 61.101(17) . .
Cu1 I2 Cu2 60.117(19) . .
Cu3 I2 Cu2 59.450(18) . .
Cu2 I3 Cu3 61.012(17) . .
Cu2 I3 Cu4 60.102(16) . .
Cu3 I3 Cu4 62.31(2) . .
Cu4 I4 Cu3 63.59(2) . .
Cu4 I4 Cu1 61.906(17) . .
Cu3 I4 Cu1 60.835(16) . .
C11 S1 C10 97.9(2) . .
C11 S1 Cu1 105.68(12) . 1_565
C10 S1 Cu1 108.36(13) . 1_565
C18 S2 C19 104.49(19) . .
C18 S2 Cu2 102.88(12) . .
C19 S2 Cu2 104.06(12) . .
C36 S3 C35 99.4(2) . .
C36 S3 Cu3 107.72(14) . .
C35 S3 Cu3 110.29(17) . .
C43 S4 C44 103.3(2) . .
C43 S4 Cu4 100.84(13) . 6_565
C44 S4 Cu4 105.18(15) . 6_565
C25 O1 C1 118.6(3) . .
C4 O2 C3 118.1(3) . .
C50 O3 C26 117.5(3) . .
C29 O4 C28 118.6(4) . .
O1 C1 C2 106.0(3) . .
C1 C2 C3 112.3(4) . .
O2 C3 C2 107.8(4) . .
O2 C4 C5 124.1(4) . .
O2 C4 C9 116.1(4) . .
C5 C4 C9 119.8(4) . .
C6 C5 C4 119.4(4) . .
C5 C6 C7 121.7(4) . .
C8 C7 C6 118.5(4) . .
C7 C8 C9 121.9(4) . .
C8 C9 C4 118.7(4) . .
C8 C9 C10 121.0(4) . .
C4 C9 C10 120.3(3) . .
C9 C10 S1 111.6(3) . .
C12 C11 S1 111.3(3) . .
C14 C12 C13 118.5(3) . .
C14 C12 C11 119.6(4) . .
C13 C12 C11 121.9(4) . .
C12 C13 C15 120.9(4) . .
C12 C14 C16 120.7(4) . .
C13 C15 C17 120.2(4) . .
C17 C16 C14 121.1(4) . .
C16 C17 C15 118.5(3) . .
C16 C17 C18 120.9(3) . .
C15 C17 C18 120.4(3) . .
C17 C18 S2 113.3(3) . .
C20 C19 S2 114.9(3) . .
C21 C20 C25 118.1(4) . .
C21 C20 C19 120.8(4) . .
C25 C20 C19 121.1(4) . .
C22 C21 C20 121.3(4) . .
C23 C22 C21 119.8(5) . .
C22 C23 C24 120.9(5) . .
C25 C24 C23 118.7(4) . .
O1 C25 C24 125.4(4) . .
O1 C25 C20 113.5(4) . .
C24 C25 C20 121.1(4) . .
O3 C26 C27 108.5(4) . .
C26 C27 C28 111.4(4) . .
O4 C28 C27 106.8(4) . .
O4 C29 C34 115.2(4) . .
O4 C29 C30 124.3(5) . .
C34 C29 C30 120.5(6) . .
C31 C30 C29 118.7(7) . .
C32 C31 C30 122.0(6) . .
C31 C32 C33 119.5(7) . .
C34 C33 C32 120.7(7) . .
C33 C34 C29 118.5(5) . .
C33 C34 C35 122.1(5) . .
C29 C34 C35 119.5(5) . .
C34 C35 S3 110.7(3) . .
C37 C36 S3 113.5(3) . .
C39 C37 C38 117.9(4) . .
C39 C37 C36 121.7(4) . .
C38 C37 C36 120.3(4) . .
C40 C38 C37 121.1(4) . .
C37 C39 C41 120.8(4) . .
C38 C40 C42 121.9(4) . .
C39 C41 C42 121.3(4) . .
C41 C42 C40 117.0(4) . .
C41 C42 C43 122.1(4) . .
C40 C42 C43 120.9(4) . .
C42 C43 S4 113.4(3) . .
C45 C44 S4 115.7(3) . .
C50 C45 C46 118.5(4) . .
C50 C45 C44 122.4(4) . .
C46 C45 C44 119.1(4) . .
C45 C46 C47 121.4(5) . .
C48 C47 C46 119.0(5) . .
C49 C48 C47 120.7(4) . .
C48 C49 C50 120.3(5) . .
O3 C50 C45 115.5(4) . .
O3 C50 C49 124.5(4) . .
C45 C50 C49 120.1(4) . .
Cl1 C51 Cl2 121.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S1 2.2984(10) 1_545
Cu1 I1 2.6584(6) .
Cu1 I2 2.6665(7) .
Cu1 I4 2.7130(6) .
Cu1 Cu3 2.7190(7) .
Cu1 Cu2 2.7267(7) .
Cu1 Cu4 2.7440(7) .
Cu2 S2 2.2960(10) .
Cu2 I1 2.6146(6) .
Cu2 I3 2.6658(6) .
Cu2 Cu4 2.6906(8) .
Cu2 Cu3 2.7068(8) .
Cu2 I2 2.7741(7) .
Cu3 S3 2.2820(11) .
Cu3 I4 2.6564(6) .
Cu3 I3 2.6665(6) .
Cu3 I2 2.6826(6) .
Cu3 Cu4 2.7800(9) .
Cu4 S4 2.3188(12) 6_566
Cu4 I4 2.6196(6) .
Cu4 I1 2.6671(7) .
Cu4 I3 2.7066(6) .
S1 C11 1.826(4) .
S1 C10 1.827(4) .
S1 Cu1 2.2983(10) 1_565
S2 C18 1.825(4) .
S2 C19 1.843(4) .
S3 C36 1.814(4) .
S3 C35 1.826(4) .
S4 C43 1.823(4) .
S4 C44 1.835(5) .
S4 Cu4 2.3186(12) 6_565
O1 C25 1.361(5) .
O1 C1 1.426(4) .
O2 C4 1.365(4) .
O2 C3 1.416(5) .
O3 C50 1.355(5) .
O3 C26 1.422(6) .
O4 C29 1.360(7) .
O4 C28 1.426(6) .
C1 C2 1.498(6) .
C2 C3 1.513(6) .
C4 C5 1.393(6) .
C4 C9 1.394(6) .
C5 C6 1.371(6) .
C6 C7 1.376(7) .
C7 C8 1.371(7) .
C8 C9 1.387(5) .
C9 C10 1.498(6) .
C11 C12 1.505(5) .
C12 C14 1.379(6) .
C12 C13 1.387(6) .
C13 C15 1.388(6) .
C14 C16 1.387(5) .
C15 C17 1.392(5) .
C16 C17 1.379(5) .
C17 C18 1.505(5) .
C19 C20 1.489(6) .
C20 C21 1.392(6) .
C20 C25 1.406(5) .
C21 C22 1.374(7) .
C22 C23 1.371(7) .
C23 C24 1.403(7) .
C24 C25 1.378(6) .
C26 C27 1.488(7) .
C27 C28 1.509(8) .
C29 C34 1.388(7) .
C29 C30 1.400(7) .
C30 C31 1.383(10) .
C31 C32 1.330(12) .
C32 C33 1.408(10) .
C33 C34 1.380(7) .
C34 C35 1.487(7) .
C36 C37 1.509(6) .
C37 C39 1.385(6) .
C37 C38 1.391(6) .
C38 C40 1.366(7) .
C39 C41 1.386(6) .
C40 C42 1.391(6) .
C41 C42 1.391(5) .
C42 C43 1.492(6) .
C44 C45 1.505(6) .
C45 C50 1.389(6) .
C45 C46 1.389(7) .
C46 C47 1.390(7) .
C47 C48 1.384(7) .
C48 C49 1.362(7) .
C49 C50 1.401(6) .
Cl1 C51 1.630(9) .
Cl2 C51 1.790(11) .
