#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:01:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179436 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/33/4333304.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_4333304
loop_
_publ_author_name
'Lee, Jai Young'
'Lee, So Young'
'Seo, Joobeom'
'Park, Chul Soon'
'Go, Jung Nam'
'Sim, Wonbo'
'Lee, Shim Sung'
_publ_section_title
;
 Calix[4]bis(thiacrown): assembly of an endocyclic disilver(I) complex and
 exocyclic 3D copper(I) coordination polymers.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6221
_journal_page_last               6223
_journal_paper_doi               10.1021/ic7005875
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C44 H52 Cu4 I4 O6 S4'
_chemical_formula_weight         1566.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.2463(11)
_cell_length_b                   19.9394(11)
_cell_length_c                   24.9880(13)
_cell_measurement_reflns_used    7052
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.26
_cell_volume                     10087.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            62104
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    4.322
_exptl_absorpt_correction_type   'Empirical SADABS'
_exptl_absorpt_process_details
; 
Ratio of minimum to maximum apparent transmission:  0.734919 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.548
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0255P)²+82.2107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                8171
_reflns_number_total             12147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005875sup3.cif
_cod_data_source_block           sss
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

 Adding full bibliography for 4333302--4333304.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4333304
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Cu2 Cu 0.27296(4) 0.44069(5) 1.12634(4) 0.0326(2) Uani 1 1 d .
Cu3 Cu 0.14511(5) 0.43717(5) 1.10229(4) 0.0350(2) Uani 1 1 d .
Cu1 Cu 0.21101(5) 0.54924(5) 1.06044(4) 0.0335(2) Uani 1 1 d .
Cu4 Cu 0.23621(5) 0.43098(5) 1.02091(4) 0.0397(2) Uani 1 1 d .
I4 I 0.18756(3) 0.53621(3) 1.166192(19) 0.03073(12) Uani 1 1 d .
I3 I 0.11032(2) 0.48884(3) 1.00950(2) 0.03260(12) Uani 1 1 d .
I1 I 0.22861(2) 0.32828(2) 1.08501(2) 0.02969(11) Uani 1 1 d .
I2 I 0.33923(2) 0.50976(3) 1.05300(2) 0.03467(13) Uani 1 1 d .
S1 S 0.20866(10) 0.65916(10) 1.03376(8) 0.0346(5) Uani 1 1 d .
S2 S 0.25302(10) 0.91496(10) 0.93079(7) 0.0304(4) Uani 1 1 d .
S3 S 0.44043(10) 0.62505(15) 0.63668(8) 0.0514(7) Uani 1 1 d .
S4 S 0.66552(9) 0.58244(9) 0.79834(7) 0.0262(4) Uani 1 1 d .
O1 O 0.3395(2) 0.6432(2) 0.91284(19) 0.0266(11) Uani 1 1 d .
O3 O 0.3792(2) 0.8055(3) 0.8454(2) 0.0320(12) Uani 1 1 d .
O2 O 0.1578(2) 0.7833(2) 0.9550(2) 0.0325(12) Uani 1 1 d .
O4 O 0.3574(2) 0.6761(3) 0.77266(19) 0.0281(11) Uani 1 1 d .
O6 O 0.5160(2) 0.6874(2) 0.86108(19) 0.0245(11) Uani 1 1 d .
O5 O 0.5637(3) 0.5505(3) 0.7066(2) 0.0481(16) Uani 1 1 d .
C8 C 0.3156(4) 0.8101(4) 0.7412(3) 0.040(2) Uani 1 1 d .
H8A H 0.3082 0.7996 0.7037 0.048 Uiso 1 1 calc R
H8B H 0.2982 0.8547 0.7472 0.048 Uiso 1 1 calc R
C9 C 0.3887(4) 0.8134(4) 0.7495(3) 0.0367(19) Uani 1 1 d .
C10 C 0.4301(5) 0.8175(4) 0.7054(4) 0.048(2) Uani 1 1 d .
H10A H 0.4117 0.8168 0.6713 0.057 Uiso 1 1 calc R
C11 C 0.4973(5) 0.8228(5) 0.7106(4) 0.055(3) Uani 1 1 d .
H11A H 0.5238 0.8252 0.6803 0.066 Uiso 1 1 calc R
C12 C 0.5253(4) 0.8244(4) 0.7607(4) 0.050(2) Uani 1 1 d .
H12A H 0.5709 0.8282 0.7638 0.059 Uiso 1 1 calc R
C13 C 0.4869(4) 0.8206(4) 0.8071(4) 0.0361(19) Uani 1 1 d .
C14 C 0.4183(4) 0.8148(4) 0.8005(3) 0.0337(19) Uani 1 1 d .
C15 C 0.5208(4) 0.8273(4) 0.8606(4) 0.045(2) Uani 1 1 d .
H15A H 0.5202 0.8744 0.8704 0.054 Uiso 1 1 calc R
H15B H 0.5667 0.8148 0.8558 0.054 Uiso 1 1 calc R
C16 C 0.4944(3) 0.7881(4) 0.9077(3) 0.0350(19) Uani 1 1 d .
C21 C 0.4936(3) 0.7179(4) 0.9076(3) 0.0231(15) Uani 1 1 d .
C20 C 0.4693(3) 0.6804(4) 0.9505(3) 0.0285(17) Uani 1 1 d .
C19 C 0.4470(3) 0.7173(5) 0.9953(3) 0.042(2) Uani 1 1 d .
H19A H 0.4314 0.6941 1.0250 0.050 Uiso 1 1 calc R
C18 C 0.4475(4) 0.7860(6) 0.9965(4) 0.052(3) Uani 1 1 d .
H18A H 0.4322 0.8088 1.0264 0.062 Uiso 1 1 calc R
C22 C 0.4657(3) 0.6054(4) 0.9513(3) 0.0302(17) Uani 1 1 d .
H22A H 0.4423 0.5919 0.9834 0.036 Uiso 1 1 calc R
H22B H 0.5104 0.5881 0.9541 0.036 Uiso 1 1 calc R
C23 C 0.4329(3) 0.5724(4) 0.9039(3) 0.0241(15) Uani 1 1 d .
C24 C 0.4646(4) 0.5201(4) 0.8769(3) 0.0327(18) Uani 1 1 d .
H24A H 0.5057 0.5055 0.8887 0.039 Uiso 1 1 calc R
C25 C 0.4361(4) 0.4901(4) 0.8334(3) 0.0360(19) Uani 1 1 d .
H25A H 0.4581 0.4558 0.8156 0.043 Uiso 1 1 calc R
C26 C 0.3749(4) 0.5107(4) 0.8162(3) 0.0307(17) Uani 1 1 d .
H26A H 0.3562 0.4900 0.7864 0.037 Uiso 1 1 calc R
C27 C 0.3403(3) 0.5615(4) 0.8418(3) 0.0254(15) Uani 1 1 d .
C28 C 0.3701(3) 0.5911(4) 0.8860(3) 0.0231(15) Uani 1 1 d .
C1 C 0.2721(4) 0.5794(4) 0.8220(3) 0.0352(18) Uani 1 1 d .
H1A H 0.2405 0.5611 0.8473 0.042 Uiso 1 1 calc R
H1B H 0.2654 0.5561 0.7884 0.042 Uiso 1 1 calc R
C2 C 0.2538(3) 0.6521(4) 0.8130(3) 0.0295(17) Uani 1 1 d .
C3 C 0.1914(4) 0.6744(5) 0.8274(3) 0.039(2) Uani 1 1 d .
H3A H 0.1635 0.6451 0.8454 0.047 Uiso 1 1 calc R
C4 C 0.1692(4) 0.7378(5) 0.8161(4) 0.045(2) Uani 1 1 d .
H4A H 0.1272 0.7513 0.8267 0.054 Uiso 1 1 calc R
C5 C 0.2103(4) 0.7811(5) 0.7889(3) 0.045(2) Uani 1 1 d .
H5A H 0.1954 0.8239 0.7805 0.054 Uiso 1 1 calc R
C6 C 0.2740(4) 0.7621(4) 0.7736(3) 0.0335(18) Uani 1 1 d .
C7 C 0.2943(3) 0.6970(4) 0.7860(3) 0.0278(16) Uani 1 1 d .
C29 C 0.2818(3) 0.6260(4) 0.9432(3) 0.0304(17) Uani 1 1 d .
H29A H 0.2855 0.5806 0.9568 0.036 Uiso 1 1 calc R
H29B H 0.2427 0.6287 0.9209 0.036 Uiso 1 1 calc R
C36 C 0.3450(4) 0.8628(4) 0.8640(3) 0.0339(18) Uani 1 1 d .
H36A H 0.3186 0.8817 0.8354 0.041 Uiso 1 1 calc R
H36B H 0.3763 0.8965 0.8759 0.041 Uiso 1 1 calc R
C35 C 0.3009(4) 0.8424(4) 0.9100(3) 0.0307(17) Uani 1 1 d .
H35A H 0.3274 0.8262 0.9396 0.037 Uiso 1 1 calc R
H35B H 0.2715 0.8066 0.8988 0.037 Uiso 1 1 calc R
C34 C 0.1693(4) 0.8926(4) 0.9137(3) 0.0372(19) Uani 1 1 d .
H34A H 0.1445 0.9336 0.9084 0.045 Uiso 1 1 calc R
H34B H 0.1701 0.8690 0.8798 0.045 Uiso 1 1 calc R
C33 C 0.1325(4) 0.8498(4) 0.9534(4) 0.0377(19) Uani 1 1 d .
H33A H 0.1360 0.8698 0.9887 0.045 Uiso 1 1 calc R
H33B H 0.0861 0.8485 0.9438 0.045 Uiso 1 1 calc R
C37 C 0.3619(4) 0.6545(4) 0.7184(3) 0.0331(18) Uani 1 1 d .
H37A H 0.3504 0.6910 0.6944 0.040 Uiso 1 1 calc R
H37B H 0.3316 0.6176 0.7120 0.040 Uiso 1 1 calc R
C38 C 0.4319(4) 0.6324(5) 0.7085(3) 0.039(2) Uani 1 1 d .
H38A H 0.4403 0.5896 0.7256 0.046 Uiso 1 1 calc R
H38B H 0.4628 0.6651 0.7225 0.046 Uiso 1 1 calc R
C39 C 0.5208(5) 0.5963(7) 0.6264(4) 0.076(4) Uani 1 1 d .
H39A H 0.5264 0.5903 0.5882 0.091 Uiso 1 1 calc R
H39B H 0.5504 0.6320 0.6372 0.091 Uiso 1 1 calc R
C44 C 0.5775(3) 0.6515(4) 0.8643(3) 0.0274(16) Uani 1 1 d .
H44A H 0.5701 0.6064 0.8775 0.033 Uiso 1 1 calc R
H44B H 0.6076 0.6742 0.8884 0.033 Uiso 1 1 calc R
C30 C 0.2770(3) 0.6749(4) 0.9887(3) 0.0307(17) Uani 1 1 d .
H30A H 0.2726 0.7197 0.9741 0.037 Uiso 1 1 calc R
H30B H 0.3179 0.6734 1.0090 0.037 Uiso 1 1 calc R
C41 C 0.5958(4) 0.4961(4) 0.7312(3) 0.040(2) Uani 1 1 d .
H41A H 0.6365 0.4865 0.7122 0.048 Uiso 1 1 calc R
H41B H 0.5679 0.4567 0.7290 0.048 Uiso 1 1 calc R
C43 C 0.6060(4) 0.6494(4) 0.8086(3) 0.0349(18) Uani 1 1 d .
H43A H 0.6272 0.6920 0.8012 0.042 Uiso 1 1 calc R
H43B H 0.5701 0.6440 0.7832 0.042 Uiso 1 1 calc R
C17 C 0.4712(4) 0.8213(5) 0.9525(4) 0.048(3) Uani 1 1 d .
H17A H 0.4715 0.8679 0.9533 0.058 Uiso 1 1 calc R
C32 C 0.1155(4) 0.7443(4) 0.9873(5) 0.059(3) Uani 1 1 d .
H32A H 0.0712 0.7458 0.9725 0.071 Uiso 1 1 calc R
H32B H 0.1139 0.7634 1.0229 0.071 Uiso 1 1 calc R
C31 C 0.1375(4) 0.6728(4) 0.9910(4) 0.045(2) Uani 1 1 d .
H31A H 0.1480 0.6570 0.9553 0.054 Uiso 1 1 calc R
H31B H 0.1011 0.6460 1.0042 0.054 Uiso 1 1 calc R
C40 C 0.5435(8) 0.5359(5) 0.6519(4) 0.087(5) Uani 1 1 d .
H40A H 0.5805 0.5175 0.6321 0.105 Uiso 1 1 calc R
H40B H 0.5084 0.5028 0.6521 0.105 Uiso 1 1 calc R
C42 C 0.6112(4) 0.5110(4) 0.7892(3) 0.0313(17) Uani 1 1 d .
H42A H 0.6315 0.4718 0.8051 0.038 Uiso 1 1 calc R
H42B H 0.5701 0.5194 0.8080 0.038 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'
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
S4 Cu2 I1 109.59(6) 5_667 .
S4 Cu2 I2 113.23(6) 5_667 .
I1 Cu2 I2 110.12(4) . .
S4 Cu2 Cu3 134.90(6) 5_667 .
I1 Cu2 Cu3 63.62(3) . .
I2 Cu2 Cu3 110.47(4) . .
S4 Cu2 Cu4 156.46(7) 5_667 .
I1 Cu2 Cu4 57.97(3) . .
I2 Cu2 Cu4 60.74(3) . .
Cu3 Cu2 Cu4 61.13(4) . .
S4 Cu2 I4 100.50(6) 5_667 .
I1 Cu2 I4 121.13(4) . .
I2 Cu2 I4 101.99(4) . .
Cu3 Cu2 I4 59.30(3) . .
Cu4 Cu2 I4 103.02(4) . .
S4 Cu2 Cu1 145.12(6) 5_667 .
I1 Cu2 Cu1 104.92(4) . .
I2 Cu2 Cu1 57.15(3) . .
Cu3 Cu2 Cu1 59.14(3) . .
Cu4 Cu2 Cu1 53.82(3) . .
I4 Cu2 Cu1 55.74(3) . .
S3 Cu3 I3 109.82(7) 2_565 .
S3 Cu3 Cu2 131.59(8) 2_565 .
I3 Cu3 Cu2 116.69(4) . .
S3 Cu3 I4 114.63(7) 2_565 .
I3 Cu3 I4 108.78(4) . .
Cu2 Cu3 I4 62.21(3) . .
S3 Cu3 Cu4 139.33(8) 2_565 .
I3 Cu3 Cu4 62.97(3) . .
Cu2 Cu3 Cu4 60.98(4) . .
I4 Cu3 Cu4 104.99(4) . .
S3 Cu3 I1 95.42(8) 2_565 .
I3 Cu3 I1 109.32(4) . .
Cu2 Cu3 I1 57.63(3) . .
I4 Cu3 I1 118.16(4) . .
Cu4 Cu3 I1 56.15(3) . .
S3 Cu3 Cu1 158.19(9) 2_565 .
I3 Cu3 Cu1 59.15(3) . .
Cu2 Cu3 Cu1 66.42(4) . .
I4 Cu3 Cu1 58.85(3) . .
Cu4 Cu3 Cu1 55.99(4) . .
I1 Cu3 Cu1 105.93(4) . .
S1 Cu1 Cu4 139.37(7) . .
S1 Cu1 I3 105.96(7) . .
Cu4 Cu1 I3 64.13(3) . .
S1 Cu1 I4 111.94(6) . .
Cu4 Cu1 I4 108.57(4) . .
I3 Cu1 I4 106.69(4) . .
S1 Cu1 I2 106.08(6) . .
Cu4 Cu1 I2 61.66(3) . .
I3 Cu1 I2 124.19(4) . .
I4 Cu1 I2 101.96(4) . .
S1 Cu1 Cu3 149.39(7) . .
Cu4 Cu1 Cu3 60.91(4) . .
I3 Cu1 Cu3 57.24(3) . .
I4 Cu1 Cu3 58.28(3) . .
I2 Cu1 Cu3 104.42(4) . .
S1 Cu1 Cu2 149.32(7) . .
Cu4 Cu1 Cu2 58.18(4) . .
I3 Cu1 Cu2 104.72(4) . .
I4 Cu1 Cu2 57.69(3) . .
I2 Cu1 Cu2 55.15(3) . .
Cu3 Cu1 Cu2 54.44(3) . .
S2 Cu4 I1 120.12(7) 8_655 .
S2 Cu4 Cu1 121.24(7) 8_655 .
I1 Cu4 Cu1 117.82(4) . .
S2 Cu4 I2 107.27(6) 8_655 .
I1 Cu4 I2 108.47(4) . .
Cu1 Cu4 I2 61.19(3) . .
S2 Cu4 Cu2 158.45(7) 8_655 .
I1 Cu4 Cu2 58.74(3) . .
Cu1 Cu4 Cu2 68.01(4) . .
I2 Cu4 Cu2 58.03(3) . .
S2 Cu4 Cu3 143.09(7) 8_655 .
I1 Cu4 Cu3 62.65(3) . .
Cu1 Cu4 Cu3 63.11(4) . .
I2 Cu4 Cu3 105.63(4) . .
Cu2 Cu4 Cu3 57.89(3) . .
S2 Cu4 I3 92.52(6) 8_655 .
I1 Cu4 I3 109.35(4) . .
Cu1 Cu4 I3 59.34(3) . .
I2 Cu4 I3 119.07(4) . .
Cu2 Cu4 I3 108.31(4) . .
Cu3 Cu4 I3 56.52(3) . .
Cu3 I4 Cu1 62.87(3) . .
Cu3 I4 Cu2 58.49(3) . .
Cu1 I4 Cu2 66.57(3) . .
Cu3 I3 Cu1 63.61(3) . .
Cu3 I3 Cu4 60.51(3) . .
Cu1 I3 Cu4 56.53(3) . .
Cu4 I1 Cu2 63.29(3) . .
Cu4 I1 Cu3 61.20(3) . .
Cu2 I1 Cu3 58.75(3) . .
Cu2 I2 Cu1 67.71(3) . .
Cu2 I2 Cu4 61.23(3) . .
Cu1 I2 Cu4 57.15(3) . .
C30 S1 C31 102.4(4) . .
C30 S1 Cu1 109.3(3) . .
C31 S1 Cu1 109.4(3) . .
C34 S2 C35 103.7(4) . .
C34 S2 Cu4 111.0(3) . 8_665
C35 S2 Cu4 110.0(3) . 8_665
C39 S3 C38 105.1(4) . .
C39 S3 Cu3 118.1(5) . 2_564
C38 S3 Cu3 110.1(3) . 2_564
C42 S4 C43 101.1(4) . .
C42 S4 Cu2 105.9(3) . 5_667
C43 S4 Cu2 113.0(3) . 5_667
C28 O1 C29 116.2(5) . .
C14 O3 C36 115.9(6) . .
C32 O2 C33 108.0(6) . .
C7 O4 C37 112.2(5) . .
C21 O6 C44 117.0(5) . .
C41 O5 C40 112.6(6) . .
C9 C8 C6 120.2(7) . .
C10 C9 C14 117.5(8) . .
C10 C9 C8 119.3(8) . .
C14 C9 C8 123.2(7) . .
C11 C10 C9 121.9(9) . .
C10 C11 C12 119.8(9) . .
C11 C12 C13 121.7(9) . .
C12 C13 C14 117.2(9) . .
C12 C13 C15 118.5(8) . .
C14 C13 C15 124.2(8) . .
O3 C14 C13 118.8(8) . .
O3 C14 C9 119.0(7) . .
C13 C14 C9 122.0(8) . .
C13 C15 C16 118.9(7) . .
C17 C16 C21 118.5(9) . .
C17 C16 C15 120.2(8) . .
C21 C16 C15 121.3(7) . .
O6 C21 C20 121.5(6) . .
O6 C21 C16 116.0(7) . .
C20 C21 C16 122.5(7) . .
C21 C20 C19 116.2(8) . .
C21 C20 C22 124.2(7) . .
C19 C20 C22 119.6(7) . .
C18 C19 C20 122.3(9) . .
C19 C18 C17 119.5(8) . .
C20 C22 C23 116.4(6) . .
C28 C23 C24 117.6(7) . .
C28 C23 C22 122.3(7) . .
C24 C23 C22 120.1(6) . .
C25 C24 C23 121.0(7) . .
C24 C25 C26 119.9(8) . .
C25 C26 C27 121.8(7) . .
C26 C27 C28 117.2(6) . .
C26 C27 C1 118.9(7) . .
C28 C27 C1 123.9(7) . .
O1 C28 C27 120.6(6) . .
O1 C28 C23 116.9(6) . .
C27 C28 C23 122.4(7) . .
C27 C1 C2 120.0(6) . .
C3 C2 C7 117.1(8) . .
C3 C2 C1 119.5(7) . .
C7 C2 C1 123.1(7) . .
C4 C3 C2 122.9(8) . .
C3 C4 C5 118.7(8) . .
C4 C5 C6 121.5(8) . .
C7 C6 C5 117.6(8) . .
C7 C6 C8 123.0(7) . .
C5 C6 C8 119.3(8) . .
O4 C7 C2 117.9(7) . .
O4 C7 C6 119.8(7) . .
C2 C7 C6 122.3(7) . .
O1 C29 C30 107.3(6) . .
O3 C36 C35 108.8(6) . .
C36 C35 S2 108.5(5) . .
C33 C34 S2 116.7(5) . .
O2 C33 C34 111.5(6) . .
O4 C37 C38 107.7(6) . .
C37 C38 S3 106.0(5) . .
C40 C39 S3 120.6(10) . .
O6 C44 C43 107.0(6) . .
C29 C30 S1 114.0(5) . .
O5 C41 C42 111.2(6) . .
C44 C43 S4 113.8(5) . .
C16 C17 C18 120.9(9) . .
O2 C32 C31 112.2(7) . .
C32 C31 S1 114.6(7) . .
C39 C40 O5 109.8(8) . .
C41 C42 S4 113.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 S4 2.304(2) 5_667
Cu2 I1 2.6262(11) .
Cu2 I2 2.6561(11) .
Cu2 Cu3 2.6582(13) .
Cu2 Cu4 2.7442(14) .
Cu2 I4 2.7584(11) .
Cu2 Cu1 2.9947(14) .
Cu3 S3 2.297(2) 2_565
Cu3 I3 2.6332(11) .
Cu3 I4 2.6809(11) .
Cu3 Cu4 2.7482(14) .
Cu3 I1 2.7854(11) .
Cu3 Cu1 2.8049(14) .
Cu1 S1 2.291(2) .
Cu1 Cu4 2.6069(14) .
Cu1 I3 2.6882(11) .
Cu1 I4 2.6973(11) .
Cu1 I2 2.7190(11) .
Cu4 S2 2.285(2) 8_655
Cu4 I1 2.6043(12) .
Cu4 I2 2.7314(12) .
Cu4 I3 2.8121(12) .
S1 C30 1.812(7) .
S1 C31 1.814(9) .
S2 C34 1.804(8) .
S2 C35 1.818(8) .
S2 Cu4 2.285(2) 8_665
S3 C39 1.743(10) .
S3 C38 1.808(8) .
S3 Cu3 2.297(2) 2_564
S4 C42 1.815(8) .
S4 C43 1.818(8) .
S4 Cu2 2.304(2) 5_667
O1 C28 1.384(8) .
O1 C29 1.436(8) .
O3 C14 1.385(9) .
O3 C36 1.415(9) .
O2 C32 1.412(10) .
O2 C33 1.424(9) .
O4 C7 1.385(8) .
O4 C37 1.426(9) .
O6 C21 1.388(8) .
O6 C44 1.438(8) .
O5 C41 1.404(9) .
O5 C40 1.457(11) .
C8 C9 1.498(12) .
C8 C6 1.510(11) .
C9 C10 1.387(12) .
C9 C14 1.409(12) .
C10 C11 1.370(13) .
C11 C12 1.376(14) .
C12 C13 1.398(12) .
C13 C14 1.402(11) .
C13 C15 1.509(12) .
C15 C16 1.511(12) .
C16 C17 1.383(11) .
C16 C21 1.399(10) .
C21 C20 1.397(10) .
C20 C19 1.413(10) .
C20 C22 1.498(11) .
C19 C18 1.369(13) .
C18 C17 1.390(14) .
C22 C23 1.510(10) .
C23 C28 1.397(9) .
C23 C24 1.398(10) .
C24 C25 1.368(11) .
C25 C26 1.375(11) .
C26 C27 1.388(10) .
C27 C28 1.390(10) .
C27 C1 1.511(10) .
C1 C2 1.512(11) .
C2 C3 1.387(11) .
C2 C7 1.389(11) .
C3 C4 1.370(12) .
C4 C5 1.380(13) .
C5 C6 1.397(11) .
C6 C7 1.395(11) .
C29 C30 1.500(10) .
C36 C35 1.511(10) .
C34 C33 1.506(11) .
C37 C38 1.506(10) .
C39 C40 1.438(15) .
C44 C43 1.507(10) .
C41 C42 1.512(11) .
C32 C31 1.496(11) .
