#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/81/1508123.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_1508123
loop_
_publ_author_name
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Bridging-ligand-substitution strategy for the preparation of
 metal-organic polyhedra.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              893
_journal_page_last               898
_journal_paper_doi               10.1038/nchem.803
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C192 H72 Cu24 O192 S24'
_chemical_formula_sum            'C192 H72 Cu24 O192 S24'
_chemical_formula_weight         7744.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.044(7)
_cell_length_b                   29.044(7)
_cell_length_c                   41.72(2)
_cell_measurement_reflns_used    944
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.3407
_cell_measurement_theta_min      2.2107
_cell_volume                     35193(2)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II 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  0.1181
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            95359
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.7894
_exptl_absorpt_correction_T_min  0.7777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         17434
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0733
_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)+(0.0300P)²+90.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                8302
_reflns_number_total             17434
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.803-s4.cif
_cod_data_source_block           str3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        35190(21)
_cod_database_code               1508123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Cu1 Cu 0.05863(3) 0.36196(3) 0.0000 0.0408(2) Uani 1 2 d SD . .
Cu2 Cu 0.04493(3) 0.27189(3) 0.0000 0.0379(2) Uani 1 2 d S . .
Cu3 Cu 0.20948(2) 0.15268(2) -0.179343(15) 0.04237(17) Uani 1 1 d . . .
Cu4 Cu 0.15757(2) 0.11543(2) -0.133573(15) 0.04090(17) Uani 1 1 d . . .
O1 O 0.10431(12) 0.34925(11) -0.03351(8) 0.0525(10) Uani 1 1 d . . .
O2 O 0.09257(11) 0.27286(10) -0.03333(8) 0.0434(9) Uani 1 1 d . . .
O3 O 0.20699(12) 0.20773(11) -0.15268(9) 0.0566(10) Uani 1 1 d . A .
O4 O 0.16041(11) 0.17744(11) -0.11532(8) 0.0455(9) Uani 1 1 d . A .
O5 O 0.01138(11) 0.36161(10) 0.03322(8) 0.0469(9) Uani 1 1 d . . .
O6 O -0.00111(11) 0.28485(11) 0.03310(8) 0.0453(9) Uani 1 1 d . . .
O7 O -0.13050(12) 0.26053(11) 0.15312(9) 0.0571(10) Uani 1 1 d . B .
O8 O -0.10088(11) 0.21617(12) 0.11356(8) 0.0483(9) Uani 1 1 d . B .
O9 O 0.14989(12) 0.16874(12) -0.19824(9) 0.0569(10) Uani 1 1 d . . .
O10 O 0.10623(11) 0.13502(12) -0.16022(9) 0.0521(10) Uani 1 1 d . . .
O11 O -0.09165(11) 0.20422(13) -0.19896(9) 0.0592(11) Uani 1 1 d . C .
O12 O -0.05928(11) 0.16276(12) -0.15958(9) 0.0533(10) Uani 1 1 d . C .
S1 S 0.23878(7) 0.38082(5) -0.11729(6) 0.1398(12) Uani 1 1 d D . .
O13 O 0.2384(2) 0.37970(19) -0.15214(6) 0.1398(12) Uani 0.50 1 d PD A 1
O14 O 0.28404(10) 0.37147(18) -0.10377(16) 0.1398(12) Uani 0.50 1 d PD A 1
O15 O 0.21750(19) 0.42197(8) -0.10412(17) 0.1398(12) Uani 0.50 1 d PD A 1
O13' O 0.26777(19) 0.39157(19) -0.08987(10) 0.1398(12) Uani 0.50 1 d PD A 2
O14' O 0.20714(12) 0.41791(12) -0.12543(18) 0.1398(12) Uani 0.50 1 d PD A 2
O15' O 0.2646(2) 0.36397(14) -0.14474(13) 0.1398(12) Uani 0.50 1 d PD A 2
S2 S -0.09074(11) 0.43378(6) 0.12451(6) 0.242(2) Uani 1 1 d D . .
O16 O -0.04551(14) 0.45444(13) 0.12869(16) 0.242(2) Uani 0.70 1 d PD B 1
O17 O -0.1187(2) 0.45749(13) 0.10072(12) 0.242(2) Uani 0.70 1 d PD B 1
O18 O -0.1148(3) 0.42634(12) 0.15463(10) 0.242(2) Uani 0.70 1 d PD B 1
O16' O -0.13813(19) 0.4448(2) 0.1162(3) 0.242(2) Uani 0.30 1 d PD B 2
O17' O -0.0835(5) 0.42957(18) 0.15888(8) 0.242(2) Uani 0.30 1 d PD B 2
O18' O -0.0575(3) 0.46390(13) 0.1090(3) 0.242(2) Uani 0.30 1 d PD B 2
S3 S 0.03820(7) 0.23856(12) -0.28480(5) 0.206(2) Uani 1 1 d D . .
O19 O -0.00240(15) 0.2253(2) -0.30296(9) 0.206(2) Uani 0.70 1 d PD C 1
O20 O 0.08091(15) 0.2223(2) -0.29905(10) 0.206(2) Uani 0.70 1 d PD C 1
O21 O 0.0392(2) 0.28739(11) -0.27702(11) 0.206(2) Uani 0.70 1 d PD C 1
O19' O 0.0698(4) 0.2766(3) -0.27931(13) 0.206(2) Uani 0.30 1 d PD C 2
O20' O -0.00820(13) 0.2536(5) -0.29264(19) 0.206(2) Uani 0.30 1 d PD C 2
O21' O 0.0561(5) 0.2046(2) -0.30718(11) 0.206(2) Uani 0.30 1 d PD C 2
O22 O 0.25073(12) 0.18296(11) -0.21794(10) 0.0643(11) Uani 1 1 d . . .
O23 O 0.11590(17) 0.08565(17) -0.09559(11) 0.1103(18) Uani 1 1 d . . .
O24 O 0.06734(18) 0.43554(5) 0.0000 0.133(3) Uani 1 2 d SD . .
O25 O 0.0345(2) 0.19846(18) 0.0000 0.094(2) Uani 1 2 d S . .
C1 C 0.11120(18) 0.30874(16) -0.04329(12) 0.0388(13) Uani 1 1 d . . .
C2 C 0.14658(10) 0.30205(10) -0.06920(7) 0.0432(13) Uani 1 1 d G A .
C3 C 0.17308(12) 0.33917(7) -0.07929(8) 0.0641(17) Uani 1 1 d G . .
H3A H 0.1705 0.3680 -0.0687 0.077 Uiso 1 1 calc R A .
C4 C 0.20333(11) 0.33407(8) -0.10487(8) 0.073(2) Uani 1 1 d GD A .
C5 C 0.20708(10) 0.29185(10) -0.12034(7) 0.0631(17) Uani 1 1 d G . .
H5A H 0.2278 0.2884 -0.1378 0.076 Uiso 1 1 calc R A .
C6 C 0.18058(11) 0.25473(7) -0.11025(8) 0.0448(13) Uani 1 1 d G A .
C7 C 0.15033(10) 0.25983(8) -0.08467(8) 0.0447(13) Uani 1 1 d G . .
H7A H 0.1322 0.2345 -0.0778 0.054 Uiso 1 1 calc R A .
C8 C 0.18269(18) 0.20977(18) -0.12766(13) 0.0448(14) Uani 1 1 d . . .
C9 C -0.00698(19) 0.32516(17) 0.04351(11) 0.0435(14) Uani 1 1 d . . .
C10 C -0.04125(13) 0.32985(10) 0.07017(8) 0.0646(7) Uani 1 1 d G B .
C11 C -0.05100(13) 0.37329(8) 0.08239(8) 0.0646(7) Uani 1 1 d G . .
H11A H -0.0375 0.3998 0.0729 0.078 Uiso 1 1 calc R B .
C12 C -0.08044(13) 0.37791(6) 0.10847(8) 0.0646(7) Uani 1 1 d GD B .
C13 C -0.10012(12) 0.33908(9) 0.12232(7) 0.0646(7) Uani 1 1 d G . .
H13A H -0.1202 0.3422 0.1401 0.078 Uiso 1 1 calc R B .
C14 C -0.09037(13) 0.29564(7) 0.11009(9) 0.0646(7) Uani 1 1 d G B .
C15 C -0.06093(14) 0.29103(7) 0.08402(9) 0.0646(7) Uani 1 1 d G . .
H15A H -0.0543 0.2613 0.0757 0.078 Uiso 1 1 calc R B .
C16 C -0.10843(17) 0.25367(17) 0.12707(13) 0.0440(13) Uani 1 1 d . . .
C17 C 0.11180(17) 0.15736(17) -0.18528(13) 0.0404(13) Uani 1 1 d . . .
C18 C 0.06907(10) 0.17250(12) -0.20202(7) 0.0478(14) Uani 1 1 d G C .
C19 C 0.07258(9) 0.19234(14) -0.23224(8) 0.077(2) Uani 1 1 d G . .
H19A H 0.1017 0.1942 -0.2426 0.092 Uiso 1 1 calc R C .
C20 C 0.03352(12) 0.20950(15) -0.24734(6) 0.103(3) Uani 1 1 d GD C .
C21 C -0.00904(10) 0.20683(14) -0.23222(8) 0.083(2) Uani 1 1 d G . .
H21A H -0.0357 0.2186 -0.2425 0.100 Uiso 1 1 calc R C .
C22 C -0.01255(9) 0.18699(13) -0.20200(7) 0.0506(14) Uani 1 1 d G C .
C23 C 0.02651(12) 0.16982(11) -0.18690(5) 0.0482(14) Uani 1 1 d G . .
H23A H 0.0241 0.1563 -0.1662 0.058 Uiso 1 1 calc R C .
C24 C -0.05869(17) 0.18479(18) -0.18503(13) 0.0430(13) Uani 1 1 d . . .
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'
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
O5 Cu1 O5 90.6(2) 10 .
O5 Cu1 O1 168.79(13) 10 10
O5 Cu1 O1 88.19(15) . 10
O5 Cu1 O1 88.19(15) 10 .
O5 Cu1 O1 168.79(13) . .
O1 Cu1 O1 90.9(2) 10 .
O5 Cu1 O24 95.05(13) 10 .
O5 Cu1 O24 95.04(13) . .
O1 Cu1 O24 96.16(14) 10 .
O1 Cu1 O24 96.16(14) . .
O5 Cu1 Cu2 83.63(9) 10 .
O5 Cu1 Cu2 83.64(9) . .
O1 Cu1 Cu2 85.16(9) 10 .
O1 Cu1 Cu2 85.16(9) . .
O24 Cu1 Cu2 178.11(15) . .
O6 Cu2 O6 89.7(2) 10 .
O6 Cu2 O2 168.07(13) 10 10
O6 Cu2 O2 88.80(14) . 10
O6 Cu2 O2 88.80(14) 10 .
O6 Cu2 O2 168.07(13) . .
O2 Cu2 O2 90.27(19) 10 .
O6 Cu2 O25 95.39(16) 10 .
O6 Cu2 O25 95.39(16) . .
O2 Cu2 O25 96.53(16) 10 .
O2 Cu2 O25 96.53(16) . .
O6 Cu2 Cu1 84.99(9) 10 .
O6 Cu2 Cu1 84.99(9) . .
O2 Cu2 Cu1 83.09(9) 10 .
O2 Cu2 Cu1 83.09(9) . .
O25 Cu2 Cu1 179.46(19) . .
O3 Cu3 O7 88.80(16) . 11
O3 Cu3 O9 90.08(16) . .
O7 Cu3 O9 167.32(14) 11 .
O3 Cu3 O11 167.99(15) . 4
O7 Cu3 O11 89.70(16) 11 4
O9 Cu3 O11 88.77(16) . 4
O3 Cu3 O22 96.34(14) . .
O7 Cu3 O22 97.40(14) 11 .
O9 Cu3 O22 95.27(14) . .
O11 Cu3 O22 95.68(14) 4 .
O3 Cu3 Cu4 84.44(10) . .
O7 Cu3 Cu4 83.92(10) 11 .
O9 Cu3 Cu4 83.40(10) . .
O11 Cu3 Cu4 83.55(11) 4 .
O22 Cu3 Cu4 178.47(11) . .
O8 Cu4 O10 168.85(14) 11 .
O8 Cu4 O4 89.77(14) 11 .
O10 Cu4 O4 89.17(15) . .
O8 Cu4 O12 89.40(15) 11 4
O10 Cu4 O12 89.19(15) . 4
O4 Cu4 O12 167.31(14) . 4
O8 Cu4 O23 95.06(17) 11 .
O10 Cu4 O23 96.09(17) . .
O4 Cu4 O23 96.08(17) . .
O12 Cu4 O23 96.60(17) 4 .
O8 Cu4 Cu3 84.29(10) 11 .
O10 Cu4 Cu3 84.56(10) . .
O4 Cu4 Cu3 83.18(10) . .
O12 Cu4 Cu3 84.14(10) 4 .
O23 Cu4 Cu3 179.01(15) . .
C1 O1 Cu1 120.9(3) . .
C1 O2 Cu2 123.7(3) . .
C8 O3 Cu3 122.1(3) . .
C8 O4 Cu4 123.5(3) . .
C9 O5 Cu1 122.9(3) . .
C9 O6 Cu2 120.9(3) . .
C16 O7 Cu3 121.6(3) . 12
C16 O8 Cu4 122.2(3) . 12
C17 O9 Cu3 122.3(3) . .
C17 O10 Cu4 122.3(3) . .
C24 O11 Cu3 122.2(3) . 3
C24 O12 Cu4 121.6(3) . 3
O15' S1 O13' 113.17(9) . .
O15 S1 O13 113.17(8) . .
O15 S1 O14 113.00(8) . .
O13 S1 O14 112.93(8) . .
O15' S1 O14' 113.00(9) . .
O13' S1 O14' 112.95(8) . .
O15 S1 C4 105.74(7) . .
O15' S1 C4 105.70(7) . .
O13' S1 C4 105.64(7) . .
O13 S1 C4 105.64(7) . .
O14 S1 C4 105.49(7) . .
O14' S1 C4 105.49(7) . .
O18 S2 O18' 142.4(3) . .
O17' S2 O18' 113.02(8) . .
O18 S2 O16' 77.5(5) . .
O17' S2 O16' 113.02(8) . .
O18' S2 O16' 113.02(8) . .
O18 S2 O16 113.09(8) . .
O17' S2 O16 77.6(5) . .
O16' S2 O16 142.4(3) . .
O18 S2 O17 113.05(9) . .
O17' S2 O17 142.5(3) . .
O18' S2 O17 77.5(5) . .
O16 S2 O17 112.94(8) . .
O18 S2 C12 105.68(7) . .
O17' S2 C12 105.64(7) . .
O18' S2 C12 105.66(7) . .
O16' S2 C12 105.62(7) . .
O16 S2 C12 105.62(7) . .
O17 S2 C12 105.58(7) . .
O19 S3 O19' 142.7(3) . .
O19 S3 O20 113.11(9) . .
O19' S3 O20 76.9(5) . .
O19' S3 O20' 113.05(8) . .
O20 S3 O20' 142.8(3) . .
O19 S3 O21' 77.0(5) . .
O19' S3 O21' 113.02(8) . .
O20' S3 O21' 113.02(8) . .
O19 S3 O21 113.06(8) . .
O20 S3 O21 112.97(8) . .
O20' S3 O21 77.0(5) . .
O21' S3 O21 142.9(3) . .
O19 S3 C20 105.63(7) . .
O19' S3 C20 105.66(7) . .
O20 S3 C20 105.64(7) . .
O20' S3 C20 105.62(7) . .
O21' S3 C20 105.59(8) . .
O21 S3 C20 105.53(7) . .
O2 C1 O1 127.1(5) . .
O2 C1 C2 115.4(4) . .
O1 C1 C2 117.5(4) . .
C3 C2 C7 120.0 . .
C3 C2 C1 119.7(3) . .
C7 C2 C1 120.1(3) . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 S1 120.50(19) . .
C5 C4 S1 119.48(19) . .
C6 C5 C4 120.0 . .
C6 C5 H5A 120.0 . .
C4 C5 H5A 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 C8 119.5(3) . .
C5 C6 C8 120.5(3) . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O4 C8 O3 126.5(5) . .
O4 C8 C6 115.7(4) . .
O3 C8 C6 117.8(4) . .
O6 C9 O5 127.3(5) . .
O6 C9 C10 115.5(4) . .
O5 C9 C10 117.2(4) . .
C11 C10 C15 120.0 . .
C11 C10 C9 119.4(3) . .
C15 C10 C9 120.5(3) . .
C12 C11 C10 120.0 . .
C12 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 S2 119.04(18) . .
C13 C12 S2 120.92(18) . .
C14 C13 C12 120.0 . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 C16 120.3(3) . .
C13 C14 C16 119.5(3) . .
C14 C15 C10 120.0 . .
C14 C15 H15A 120.0 . .
C10 C15 H15A 120.0 . .
O8 C16 O7 127.6(5) . .
O8 C16 C14 115.7(4) . .
O7 C16 C14 116.7(4) . .
O10 C17 O9 127.3(5) . .
O10 C17 C18 116.1(4) . .
O9 C17 C18 116.6(4) . .
C19 C18 C23 120.0 . .
C19 C18 C17 119.1(3) . .
C23 C18 C17 120.8(3) . .
C20 C19 C18 120.0 . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 S3 119.5(2) . .
C19 C20 S3 120.3(2) . .
C20 C21 C22 120.0 . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 C24 119.6(3) . .
C21 C22 C24 120.4(3) . .
C22 C23 C18 120.0 . .
C22 C23 H23A 120.0 . .
C18 C23 H23A 120.0 . .
O12 C24 O11 128.2(5) . .
O12 C24 C22 115.7(4) . .
O11 C24 C22 116.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.950(3) 10
Cu1 O5 1.950(3) .
Cu1 O1 1.963(3) 10
Cu1 O1 1.963(3) .
Cu1 O24 2.1520(11) .
Cu1 Cu2 2.6461(13) .
Cu2 O6 1.959(3) 10
Cu2 O6 1.959(3) .
Cu2 O2 1.962(3) 10
Cu2 O2 1.962(3) .
Cu2 O25 2.154(5) .
Cu3 O3 1.949(4) .
Cu3 O7 1.952(4) 11
Cu3 O9 1.958(4) .
Cu3 O11 1.958(4) 4
Cu3 O22 2.191(4) .
Cu3 Cu4 2.6625(11) .
Cu4 O8 1.942(3) 11
Cu4 O10 1.945(3) .
Cu4 O4 1.957(3) .
Cu4 O12 1.964(4) 4
Cu4 O23 2.173(4) .
O1 C1 1.261(5) .
O2 C1 1.245(5) .
O3 C8 1.261(5) .
O4 C8 1.251(5) .
O5 C9 1.261(5) .
O6 C9 1.260(5) .
O7 C16 1.277(6) .
O7 Cu3 1.952(4) 12
O8 C16 1.245(5) .
O8 Cu4 1.942(3) 12
O9 C17 1.275(5) .
O10 C17 1.241(5) .
O11 C24 1.254(5) .
O11 Cu3 1.958(4) 3
O12 C24 1.240(6) .
O12 Cu4 1.964(4) 3
S1 O15 1.4534(9) .
S1 O15' 1.4534(10) .
S1 O13' 1.4541(10) .
S1 O13 1.4543(11) .
S1 O14 1.4560(9) .
S1 O14' 1.4560(9) .
S1 C4 1.781(3) .
S2 O18 1.4539(10) .
S2 O17' 1.4545(11) .
S2 O18' 1.4546(9) .
S2 O16' 1.4547(9) .
S2 O16 1.4548(9) .
S2 O17 1.4550(10) .
S2 C12 1.781(3) .
S3 O19 1.4538(9) .
S3 O19' 1.4543(9) .
S3 O20 1.4543(9) .
S3 O20' 1.4545(9) .
S3 O21' 1.4547(10) .
S3 O21 1.4552(9) .
S3 C20 1.781(4) .
C1 C2 1.504(5) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 H5A 0.9500 .
C6 C7 1.3900 .
C6 C8 1.496(6) .
C7 H7A 0.9500 .
C9 C10 1.499(5) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 C16 1.504(5) .
C15 H15A 0.9500 .
C17 C18 1.490(5) .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C19 H19A 0.9500 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 C24 1.517(5) .
C23 H23A 0.9500 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 Cu1 Cu2 O6 -0.59(14) 10 10
O5 Cu1 Cu2 O6 90.69(15) . 10
O1 Cu1 Cu2 O6 179.41(15) 10 10
O1 Cu1 Cu2 O6 -89.31(15) . 10
O5 Cu1 Cu2 O6 -90.69(15) 10 .
O5 Cu1 Cu2 O6 0.60(14) . .
O1 Cu1 Cu2 O6 89.31(15) 10 .
O1 Cu1 Cu2 O6 -179.41(15) . .
O5 Cu1 Cu2 O2 179.91(14) 10 10
O5 Cu1 Cu2 O2 -88.80(14) . 10
O1 Cu1 Cu2 O2 -0.09(15) 10 10
O1 Cu1 Cu2 O2 91.19(15) . 10
O5 Cu1 Cu2 O2 88.80(14) 10 .
O5 Cu1 Cu2 O2 -179.91(14) . .
O1 Cu1 Cu2 O2 -91.20(15) 10 .
O1 Cu1 Cu2 O2 0.08(15) . .
O3 Cu3 Cu4 O8 -87.46(15) . 11
O7 Cu3 Cu4 O8 1.93(15) 11 11
O9 Cu3 Cu4 O8 -178.19(15) . 11
O11 Cu3 Cu4 O8 92.31(15) 4 11
O3 Cu3 Cu4 O10 92.81(16) . .
O7 Cu3 Cu4 O10 -177.80(16) 11 .
O9 Cu3 Cu4 O10 2.08(15) . .
O11 Cu3 Cu4 O10 -87.42(16) 4 .
O3 Cu3 Cu4 O4 3.00(15) . .
O7 Cu3 Cu4 O4 92.39(15) 11 .
O9 Cu3 Cu4 O4 -87.73(15) . .
O11 Cu3 Cu4 O4 -177.23(15) 4 .
O3 Cu3 Cu4 O12 -177.44(16) . 4
O7 Cu3 Cu4 O12 -88.06(16) 11 4
O9 Cu3 Cu4 O12 91.83(16) . 4
O11 Cu3 Cu4 O12 2.33(16) 4 4
O5 Cu1 O1 C1 -82.8(4) 10 .
O5 Cu1 O1 C1 0.9(10) . .
O1 Cu1 O1 C1 86.0(4) 10 .
O24 Cu1 O1 C1 -177.7(4) . .
Cu2 Cu1 O1 C1 0.9(4) . .
O6 Cu2 O2 C1 83.9(4) 10 .
O6 Cu2 O2 C1 1.3(9) . .
O2 Cu2 O2 C1 -84.2(4) 10 .
O25 Cu2 O2 C1 179.2(4) . .
Cu1 Cu2 O2 C1 -1.2(4) . .
O7 Cu3 O3 C8 -89.2(4) 11 .
O9 Cu3 O3 C8 78.2(4) . .
O11 Cu3 O3 C8 -6.3(10) 4 .
O22 Cu3 O3 C8 173.5(4) . .
Cu4 Cu3 O3 C8 -5.2(4) . .
O8 Cu4 O4 C8 82.4(4) 11 .
O10 Cu4 O4 C8 -86.5(4) . .
O12 Cu4 O4 C8 -3.9(9) 4 .
O23 Cu4 O4 C8 177.4(4) . .
Cu3 Cu4 O4 C8 -1.9(4) . .
O5 Cu1 O5 C9 85.5(4) 10 .
O1 Cu1 O5 C9 -83.3(4) 10 .
O1 Cu1 O5 C9 2.0(10) . .
O24 Cu1 O5 C9 -179.4(4) . .
Cu2 Cu1 O5 C9 2.0(4) . .
O6 Cu2 O6 C9 -88.3(4) 10 .
O2 Cu2 O6 C9 79.8(4) 10 .
O2 Cu2 O6 C9 -5.8(9) . .
O25 Cu2 O6 C9 176.3(4) . .
Cu1 Cu2 O6 C9 -3.3(4) . .
O3 Cu3 O9 C17 -85.8(4) . .
O7 Cu3 O9 C17 -0.9(10) 11 .
O11 Cu3 O9 C17 82.3(4) 4 .
O22 Cu3 O9 C17 177.9(4) . .
Cu4 Cu3 O9 C17 -1.4(4) . .
O8 Cu4 O10 C17 -4.9(10) 11 .
O4 Cu4 O10 C17 79.7(4) . .
O12 Cu4 O10 C17 -87.7(4) 4 .
O23 Cu4 O10 C17 175.7(4) . .
Cu3 Cu4 O10 C17 -3.5(4) . .
Cu2 O2 C1 O1 2.4(7) . .
Cu2 O2 C1 C2 -179.4(3) . .
Cu1 O1 C1 O2 -2.2(7) . .
Cu1 O1 C1 C2 179.6(3) . .
O2 C1 C2 C3 -172.6(3) . .
O1 C1 C2 C3 5.8(6) . .
O2 C1 C2 C7 12.3(5) . .
O1 C1 C2 C7 -169.3(3) . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 -175.1(4) . .
C2 C3 C4 C5 0.0 . .
C2 C3 C4 S1 -178.1(3) . .
O15 S1 C4 C3 -19.0(4) . .
O15' S1 C4 C3 -178.4(4) . .
O13' S1 C4 C3 61.4(4) . .
O13 S1 C4 C3 -139.2(4) . .
O14 S1 C4 C3 101.0(4) . .
O14' S1 C4 C3 -58.5(4) . .
O15 S1 C4 C5 162.9(4) . .
O15' S1 C4 C5 3.5(4) . .
O13' S1 C4 C5 -116.7(4) . .
O13 S1 C4 C5 42.7(4) . .
O14 S1 C4 C5 -77.1(4) . .
O14' S1 C4 C5 123.4(4) . .
C3 C4 C5 C6 0.0 . .
S1 C4 C5 C6 178.1(2) . .
C4 C5 C6 C7 0.0 . .
C4 C5 C6 C8 177.1(4) . .
C5 C6 C7 C2 0.0 . .
C8 C6 C7 C2 -177.2(4) . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 175.1(4) . .
Cu4 O4 C8 O3 -1.5(7) . .
Cu4 O4 C8 C6 179.8(3) . .
Cu3 O3 C8 O4 5.7(7) . .
Cu3 O3 C8 C6 -175.7(3) . .
C7 C6 C8 O4 -8.2(6) . .
C5 C6 C8 O4 174.6(3) . .
C7 C6 C8 O3 173.0(4) . .
C5 C6 C8 O3 -4.2(6) . .
Cu2 O6 C9 O5 6.3(7) . .
Cu2 O6 C9 C10 -176.5(3) . .
Cu1 O5 C9 O6 -5.6(7) . .
Cu1 O5 C9 C10 177.2(3) . .
O6 C9 C10 C11 -177.9(3) . .
O5 C9 C10 C11 -0.4(6) . .
O6 C9 C10 C15 6.3(6) . .
O5 C9 C10 C15 -176.3(3) . .
C15 C10 C11 C12 0.0 . .
C9 C10 C11 C12 -175.9(4) . .
C10 C11 C12 C13 0.0 . .
C10 C11 C12 S2 177.8(3) . .
O18 S2 C12 C11 -169.1(3) . .
O17' S2 C12 C11 -130.2(6) . .
O18' S2 C12 C11 -10.1(6) . .
O16' S2 C12 C11 109.8(6) . .
O16 S2 C12 C11 -49.0(3) . .
O17 S2 C12 C11 70.9(3) . .
O18 S2 C12 C13 8.7(3) . .
O17' S2 C12 C13 47.6(6) . .
O18' S2 C12 C13 167.7(6) . .
O16' S2 C12 C13 -72.3(6) . .
O16 S2 C12 C13 128.8(3) . .
O17 S2 C12 C13 -111.3(3) . .
C11 C12 C13 C14 0.0 . .
S2 C12 C13 C14 -177.8(3) . .
C12 C13 C14 C15 0.0 . .
C12 C13 C14 C16 174.5(4) . .
C13 C14 C15 C10 0.0 . .
C16 C14 C15 C10 -174.5(4) . .
C11 C10 C15 C14 0.0 . .
C9 C10 C15 C14 175.8(4) . .
Cu4 O8 C16 O7 -8.4(7) 12 .
Cu4 O8 C16 C14 173.3(3) 12 .
Cu3 O7 C16 O8 5.7(8) 12 .
Cu3 O7 C16 C14 -176.0(3) 12 .
C15 C14 C16 O8 -10.0(6) . .
C13 C14 C16 O8 175.4(4) . .
C15 C14 C16 O7 171.5(4) . .
C13 C14 C16 O7 -3.0(6) . .
Cu4 O10 C17 O9 3.8(7) . .
Cu4 O10 C17 C18 -176.2(3) . .
Cu3 O9 C17 O10 -0.9(7) . .
Cu3 O9 C17 C18 179.1(3) . .
O10 C17 C18 C19 -171.7(3) . .
O9 C17 C18 C19 8.3(5) . .
O10 C17 C18 C23 12.7(6) . .
O9 C17 C18 C23 -167.3(3) . .
C23 C18 C19 C20 0.0 . .
C17 C18 C19 C20 -175.7(4) . .
C18 C19 C20 C21 0.0 . .
C18 C19 C20 S3 175.6(3) . .
O19 S3 C20 C21 -41.0(3) . .
O19' S3 C20 C21 118.5(6) . .
O20 S3 C20 C21 -161.1(3) . .
O20' S3 C20 C21 -1.6(6) . .
O21' S3 C20 C21 -121.5(6) . .
O21 S3 C20 C21 79.0(3) . .
O19 S3 C20 C19 143.3(3) . .
O19' S3 C20 C19 -57.2(6) . .
O20 S3 C20 C19 23.2(3) . .
O20' S3 C20 C19 -177.2(6) . .
O21' S3 C20 C19 62.8(6) . .
O21 S3 C20 C19 -96.7(3) . .
C19 C20 C21 C22 0.0 . .
S3 C20 C21 C22 -175.7(3) . .
C20 C21 C22 C23 0.0 . .
C20 C21 C22 C24 178.8(4) . .
C21 C22 C23 C18 0.0 . .
C24 C22 C23 C18 -178.8(4) . .
C19 C18 C23 C22 0.0 . .
C17 C18 C23 C22 175.6(4) . .
Cu4 O12 C24 O11 -4.2(8) 3 .
Cu4 O12 C24 C22 178.2(3) 3 .
Cu3 O11 C24 O12 7.4(8) 3 .
Cu3 O11 C24 C22 -175.0(3) 3 .
C23 C22 C24 O12 -7.7(6) . .
C21 C22 C24 O12 173.6(4) . .
C23 C22 C24 O11 174.4(4) . .
C21 C22 C24 O11 -4.3(6) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.014 -0.004 24421 9478 ' '
