#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500756.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_4500756
loop_
_publ_author_name
'Han, Yi'
'Zhang, Zhenhua'
'Liu, Yanyan'
'Niu, Yunyin'
'Ding, Degang'
'Wu, Benlai'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 External Template-Assisted Self-Assembly:Design and Synthesis of
 4,4′-bipy-Based Mo(W)/Cu/S Heterothiometallic Polymeric Clusters
 Directed by 1,1′-Bis(pyridinium)methylene Cation
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3448
_journal_paper_doi               10.1021/cg200250m
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C20 H16 Cl Cu3 N4 O S3 W'
_chemical_formula_weight         834.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            32
_cell_length_a                   25.569(4)
_cell_length_b                   29.638(4)
_cell_length_c                   58.594(9)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.72
_cell_measurement_theta_min      2.44
_cell_volume                     44403(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       70
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            82768
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.370
_exptl_absorpt_correction_T_max  0.3251
_exptl_absorpt_correction_T_min  0.2836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.43
_platon_squeeze_details
;
;
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         10347
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0526
_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)+(0.0251P)²+744.8477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                5834
_reflns_number_total             10347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200250m_si_002.cif
_cod_data_source_block           2
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        44404(11)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4500756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
W1 W 1.035481(12) 0.239997(11) 0.984416(7) 0.08103(14) Uani 1 1 d .
Cu1 Cu 0.95448(4) 0.18485(3) 0.99252(2) 0.0928(4) Uani 1 1 d .
Cu2 Cu 1.00433(5) 0.29219(4) 1.01875(2) 0.1152(4) Uani 1 1 d .
Cu3 Cu 0.96764(4) 0.28730(3) 0.958987(19) 0.0823(3) Uani 1 1 d .
N1 N 0.8908(3) 0.2989(2) 0.96884(14) 0.0791(19) Uani 1 1 d .
N2 N 0.6225(3) 0.3095(2) 0.99981(13) 0.0791(19) Uani 1 1 d .
N3 N 0.9665(3) 0.3177(2) 0.92852(13) 0.095(2) Uani 1 1 d .
N4 N 0.9679(3) 0.11549(19) 0.99433(14) 0.096(2) Uani 1 1 d .
O1 O 1.0983(2) 0.2238(2) 0.97914(13) 0.122(2) Uani 1 1 d .
S1 S 1.00942(11) 0.21599(8) 1.01880(5) 0.1097(9) Uani 1 1 d .
S2 S 0.98147(8) 0.21095(6) 0.95790(4) 0.0842(7) Uani 1 1 d .
S3 S 1.02860(9) 0.31572(6) 0.98360(4) 0.0873(7) Uani 1 1 d .
Cl1 Cl 0.95479(15) 0.33337(10) 1.04383(5) 0.1547(14) Uani 1 1 d .
C1 C 0.8521(4) 0.2847(4) 0.95542(18) 0.109(3) Uani 1 1 d .
H1 H 0.8612 0.2727 0.9413 0.131 Uiso 1 1 calc R
C2 C 0.7999(4) 0.2865(4) 0.96076(18) 0.105(3) Uani 1 1 d .
H2 H 0.7752 0.2754 0.9505 0.126 Uiso 1 1 calc R
C3 C 0.7838(3) 0.3048(2) 0.98153(17) 0.074(2) Uani 1 1 d .
C4 C 0.8240(3) 0.3189(3) 0.99512(19) 0.117(4) Uani 1 1 d .
H4 H 0.8164 0.3310 1.0094 0.140 Uiso 1 1 calc R
C5 C 0.8751(4) 0.3158(3) 0.98842(18) 0.106(3) Uani 1 1 d .
H5 H 0.9006 0.3263 0.9984 0.127 Uiso 1 1 calc R
C6 C 0.7288(3) 0.3067(2) 0.98810(15) 0.074(2) Uani 1 1 d .
C7 C 0.6913(5) 0.2930(4) 0.9732(2) 0.139(3) Uani 1 1 d U
H7 H 0.6998 0.2832 0.9586 0.167 Uiso 1 1 calc R
C8 C 0.6373(5) 0.2942(4) 0.9810(2) 0.139(3) Uani 1 1 d U
H8 H 0.6119 0.2828 0.9712 0.167 Uiso 1 1 calc R
C9 C 0.6591(4) 0.3227(3) 1.01311(18) 0.103(2) Uani 1 1 d U
H9 H 0.6496 0.3337 1.0274 0.124 Uiso 1 1 calc R
C10 C 0.7116(4) 0.3219(3) 1.00778(18) 0.103(2) Uani 1 1 d U
H10 H 0.7356 0.3323 1.0185 0.124 Uiso 1 1 calc R
C11 C 0.9601(5) 0.3595(5) 0.9272(2) 0.148(2) Uani 1 1 d U
H11 H 0.9563 0.3758 0.9406 0.178 Uiso 1 1 calc R
C12 C 0.9584(5) 0.3835(5) 0.9059(2) 0.148(2) Uani 1 1 d U
H12 H 0.9526 0.4145 0.9063 0.178 Uiso 1 1 calc R
C13 C 0.9645(5) 0.3639(5) 0.8861(2) 0.148(2) Uani 1 1 d U
C14 C 0.9671(5) 0.3180(4) 0.8874(2) 0.148(2) Uani 1 1 d U
H14 H 0.9672 0.3002 0.8744 0.178 Uiso 1 1 calc R
C15 C 0.9697(5) 0.2980(5) 0.9099(2) 0.149(2) Uani 1 1 d U
H15 H 0.9742 0.2669 0.9104 0.178 Uiso 1 1 calc R
C16 C 1.0126(4) 0.0998(3) 0.9878(3) 0.173(7) Uani 1 1 d .
H16 H 1.0367 0.1198 0.9815 0.208 Uiso 1 1 calc R
C17 C 1.0267(4) 0.0543(3) 0.9896(2) 0.149(5) Uani 1 1 d .
H17 H 1.0594 0.0448 0.9845 0.179 Uiso 1 1 calc R
C18 C 0.9931(3) 0.0242(2) 0.99849(17) 0.086(3) Uani 1 1 d .
C19 C 0.9458(3) 0.0414(3) 1.00518(19) 0.107(4) Uani 1 1 d .
H19 H 0.9209 0.0222 1.0114 0.129 Uiso 1 1 calc R
C20 C 0.9345(3) 0.0862(3) 1.00280(18) 0.104(3) Uani 1 1 d .
H20 H 0.9018 0.0965 1.0074 0.125 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'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 '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 W1 S1 110.7(3) . .
O1 W1 S2 110.2(2) . .
S1 W1 S2 108.50(9) . .
O1 W1 S3 110.6(2) . .
S1 W1 S3 108.22(9) . .
S2 W1 S3 108.59(8) . .
O1 W1 Cu2 125.7(2) . .
S1 W1 Cu2 54.19(7) . .
S2 W1 Cu2 124.13(7) . .
S3 W1 Cu2 54.05(7) . .
O1 W1 Cu1 126.0(2) . .
S1 W1 Cu1 54.33(8) . .
S2 W1 Cu1 54.18(7) . .
S3 W1 Cu1 123.44(6) . .
Cu2 W1 Cu1 89.39(4) . .
O1 W1 Cu3 131.0(3) . .
S1 W1 Cu3 118.27(7) . .
S2 W1 Cu3 54.51(6) . .
S3 W1 Cu3 54.32(7) . .
Cu2 W1 Cu3 85.56(4) . .
Cu1 W1 Cu3 85.26(3) . .
N2 Cu1 N4 103.2(2) 29_657 .
N2 Cu1 S2 117.7(2) 29_657 .
N4 Cu1 S2 109.3(2) . .
N2 Cu1 S1 114.5(2) 29_657 .
N4 Cu1 S1 105.3(2) . .
S2 Cu1 S1 106.11(10) . .
N2 Cu1 W1 137.72(17) 29_657 .
N4 Cu1 W1 118.89(18) . .
S2 Cu1 W1 53.22(6) . .
S1 Cu1 W1 52.90(7) . .
S3 Cu2 S1 107.07(11) . .
S3 Cu2 Cl1 124.85(11) . .
S1 Cu2 Cl1 124.22(13) . .
S3 Cu2 W1 53.73(6) . .
S1 Cu2 W1 53.37(8) . .
Cl1 Cu2 W1 163.77(12) . .
N3 Cu3 N1 99.2(3) . .
N3 Cu3 S2 115.0(2) . .
N1 Cu3 S2 108.49(19) . .
N3 Cu3 S3 114.0(2) . .
N1 Cu3 S3 114.2(2) . .
S2 Cu3 S3 106.05(9) . .
N3 Cu3 W1 137.8(2) . .
N1 Cu3 W1 123.0(2) . .
S2 Cu3 W1 53.09(6) . .
S3 Cu3 W1 53.18(6) . .
C1 N1 C5 114.2(8) . .
C1 N1 Cu3 119.1(7) . .
C5 N1 Cu3 126.5(7) . .
C8 N2 C9 115.2(10) . .
C8 N2 Cu1 121.3(8) . 29_657
C9 N2 Cu1 123.4(7) . 29_657
C11 N3 C15 114.6(11) . .
C11 N3 Cu3 120.3(8) . .
C15 N3 Cu3 125.0(8) . .
C16 N4 C20 116.7(7) . .
C16 N4 Cu1 118.9(5) . .
C20 N4 Cu1 124.3(5) . .
W1 S1 Cu2 72.44(8) . .
W1 S1 Cu1 72.78(9) . .
Cu2 S1 Cu1 111.57(11) . .
W1 S2 Cu1 72.60(8) . .
W1 S2 Cu3 72.40(7) . .
Cu1 S2 Cu3 105.30(10) . .
W1 S3 Cu2 72.22(7) . .
W1 S3 Cu3 72.49(6) . .
Cu2 S3 Cu3 105.90(9) . .
N1 C1 C2 125.2(10) . .
N1 C1 H1 117.4 . .
C2 C1 H1 117.4 . .
C1 C2 C3 120.0(9) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C6 124.1(9) . .
C4 C3 C2 114.0(8) . .
C6 C3 C2 121.9(8) . .
C5 C4 C3 122.1(9) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 N1 124.6(9) . .
C4 C5 H5 117.7 . .
N1 C5 H5 117.7 . .
C10 C6 C7 115.4(10) . .
C10 C6 C3 124.6(9) . .
C7 C6 C3 120.0(9) . .
C6 C7 C8 117.5(11) . .
C6 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
N2 C8 C7 125.0(12) . .
N2 C8 H8 117.5 . .
C7 C8 H8 117.5 . .
N2 C9 C10 124.7(10) . .
N2 C9 H9 117.7 . .
C10 C9 H9 117.7 . .
C6 C10 C9 122.2(10) . .
C6 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
N3 C11 C12 123.4(12) . .
N3 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C13 C12 C11 123.1(13) . .
C13 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
C12 C13 C14 113.4(12) . .
C12 C13 C13 126.3(18) . 4_556
C14 C13 C13 120.1(17) . 4_556
C13 C14 C15 117.6(12) . .
C13 C14 H14 121.2 . .
C15 C14 H14 121.2 . .
N3 C15 C14 127.4(13) . .
N3 C15 H15 116.3 . .
C14 C15 H15 116.3 . .
N4 C16 C17 123.5(8) . .
N4 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C18 C17 C16 120.3(9) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 115.4(7) . .
C17 C18 C18 122.4(9) . 17_757
C19 C18 C18 122.3(9) . 17_757
C20 C19 C18 121.3(7) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 N4 122.9(8) . .
C19 C20 H20 118.5 . .
N4 C20 H20 118.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1 1.705(5) .
W1 S1 2.238(3) .
W1 S2 2.250(2) .
W1 S3 2.252(2) .
W1 Cu2 2.6595(14) .
W1 Cu1 2.6807(10) .
W1 Cu3 2.6823(11) .
Cu1 N2 2.025(7) 29_657
Cu1 N4 2.087(6) .
Cu1 S2 2.278(3) .
Cu1 S1 2.280(3) .
Cu2 S3 2.261(3) .
Cu2 S1 2.262(3) .
Cu2 Cl1 2.292(3) .
Cu3 N3 2.000(7) .
Cu3 N1 2.077(7) .
Cu3 S2 2.291(2) .
Cu3 S3 2.285(3) .
N1 C1 1.331(11) .
N1 C5 1.315(10) .
N2 C8 1.252(12) .
N2 C9 1.279(10) .
N2 Cu1 2.025(6) 29_657
N3 C11 1.251(13) .
N3 C15 1.241(13) .
N4 C16 1.294(10) .
N4 C20 1.313(9) .
C1 C2 1.373(12) .
C1 H1 0.9300 .
C2 C3 1.395(11) .
C2 H2 0.9300 .
C3 C4 1.365(11) .
C3 C6 1.459(10) .
C4 C5 1.367(12) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C10 1.314(11) .
C6 C7 1.359(13) .
C7 C8 1.454(15) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.379(12) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.436(14) .
C11 H11 0.9300 .
C12 C13 1.308(14) .
C12 H12 0.9300 .
C13 C14 1.366(15) .
C13 C13 1.46(2) 4_556
C14 C15 1.443(15) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.400(11) .
C16 H16 0.9300 .
C17 C18 1.345(11) .
C17 H17 0.9300 .
C18 C19 1.369(10) .
C18 C18 1.486(13) 17_757
C19 C20 1.368(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
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
O1 W1 Cu1 N2 177.7(5) . 29_657
S1 W1 Cu1 N2 86.7(3) . 29_657
S2 W1 Cu1 N2 -92.2(3) . 29_657
S3 W1 Cu1 N2 -2.6(3) . 29_657
Cu2 W1 Cu1 N2 42.1(3) . 29_657
Cu3 W1 Cu1 N2 -43.4(3) . 29_657
O1 W1 Cu1 N4 3.3(4) . .
S1 W1 Cu1 N4 -87.7(3) . .
S2 W1 Cu1 N4 93.4(3) . .
S3 W1 Cu1 N4 -177.0(3) . .
Cu2 W1 Cu1 N4 -132.3(3) . .
Cu3 W1 Cu1 N4 142.2(3) . .
O1 W1 Cu1 S2 -90.1(3) . .
S1 W1 Cu1 S2 178.94(11) . .
S3 W1 Cu1 S2 89.68(10) . .
Cu2 W1 Cu1 S2 134.39(7) . .
Cu3 W1 Cu1 S2 48.80(7) . .
O1 W1 Cu1 S1 91.0(3) . .
S2 W1 Cu1 S1 -178.94(11) . .
S3 W1 Cu1 S1 -89.26(12) . .
Cu2 W1 Cu1 S1 -44.55(9) . .
Cu3 W1 Cu1 S1 -130.14(9) . .
O1 W1 Cu2 S3 90.7(3) . .
S1 W1 Cu2 S3 -178.15(12) . .
S2 W1 Cu2 S3 -89.09(10) . .
Cu1 W1 Cu2 S3 -133.51(8) . .
Cu3 W1 Cu2 S3 -48.22(8) . .
O1 W1 Cu2 S1 -91.1(3) . .
S2 W1 Cu2 S1 89.06(11) . .
S3 W1 Cu2 S1 178.15(12) . .
Cu1 W1 Cu2 S1 44.64(9) . .
Cu3 W1 Cu2 S1 129.93(9) . .
O1 W1 Cu2 Cl1 -178.4(4) . .
S1 W1 Cu2 Cl1 -87.3(3) . .
S2 W1 Cu2 Cl1 1.8(4) . .
S3 W1 Cu2 Cl1 90.9(3) . .
Cu1 W1 Cu2 Cl1 -42.7(3) . .
Cu3 W1 Cu2 Cl1 42.6(3) . .
O1 W1 Cu3 N3 -0.9(4) . .
S1 W1 Cu3 N3 179.0(3) . .
S2 W1 Cu3 N3 -87.6(3) . .
S3 W1 Cu3 N3 86.1(3) . .
Cu2 W1 Cu3 N3 134.1(3) . .
Cu1 W1 Cu3 N3 -136.1(3) . .
O1 W1 Cu3 N1 175.8(4) . .
S1 W1 Cu3 N1 -4.2(3) . .
S2 W1 Cu3 N1 89.2(3) . .
S3 W1 Cu3 N1 -97.1(3) . .
Cu2 W1 Cu3 N1 -49.1(3) . .
Cu1 W1 Cu3 N1 40.6(3) . .
O1 W1 Cu3 S2 86.7(3) . .
S1 W1 Cu3 S2 -93.38(11) . .
S3 W1 Cu3 S2 173.71(11) . .
Cu2 W1 Cu3 S2 -138.29(8) . .
Cu1 W1 Cu3 S2 -48.53(8) . .
O1 W1 Cu3 S3 -87.1(3) . .
S1 W1 Cu3 S3 92.92(11) . .
S2 W1 Cu3 S3 -173.71(11) . .
Cu2 W1 Cu3 S3 48.00(8) . .
Cu1 W1 Cu3 S3 137.76(8) . .
N3 Cu3 N1 C1 56.7(7) . .
S2 Cu3 N1 C1 -63.7(7) . .
S3 Cu3 N1 C1 178.3(6) . .
W1 Cu3 N1 C1 -121.2(7) . .
N3 Cu3 N1 C5 -129.8(8) . .
S2 Cu3 N1 C5 109.9(7) . .
S3 Cu3 N1 C5 -8.1(8) . .
W1 Cu3 N1 C5 52.4(8) . .
N1 Cu3 N3 C11 65.7(9) . .
S2 Cu3 N3 C11 -178.8(8) . .
S3 Cu3 N3 C11 -56.0(9) . .
W1 Cu3 N3 C11 -117.0(8) . .
N1 Cu3 N3 C15 -111.2(10) . .
S2 Cu3 N3 C15 4.3(11) . .
S3 Cu3 N3 C15 127.1(9) . .
W1 Cu3 N3 C15 66.1(11) . .
N2 Cu1 N4 C16 172.3(10) 29_657 .
S2 Cu1 N4 C16 46.4(11) . .
S1 Cu1 N4 C16 -67.2(10) . .
W1 Cu1 N4 C16 -11.5(11) . .
N2 Cu1 N4 C20 -11.2(9) 29_657 .
S2 Cu1 N4 C20 -137.1(8) . .
S1 Cu1 N4 C20 109.3(8) . .
W1 Cu1 N4 C20 165.0(8) . .
O1 W1 S1 Cu2 119.7(2) . .
S2 W1 S1 Cu2 -119.22(8) . .
S3 W1 S1 Cu2 -1.57(10) . .
Cu1 W1 S1 Cu2 -120.12(10) . .
Cu3 W1 S1 Cu2 -60.23(9) . .
O1 W1 S1 Cu1 -120.1(2) . .
S2 W1 S1 Cu1 0.91(9) . .
S3 W1 S1 Cu1 118.55(8) . .
Cu2 W1 S1 Cu1 120.12(10) . .
Cu3 W1 S1 Cu1 59.89(8) . .
S3 Cu2 S1 W1 1.56(10) . .
Cl1 Cu2 S1 W1 160.26(14) . .
S3 Cu2 S1 Cu1 -61.12(15) . .
Cl1 Cu2 S1 Cu1 97.59(18) . .
W1 Cu2 S1 Cu1 -62.67(11) . .
N2 Cu1 S1 W1 -132.4(2) 29_657 .
N4 Cu1 S1 W1 114.9(2) . .
S2 Cu1 S1 W1 -0.88(9) . .
N2 Cu1 S1 Cu2 -69.9(2) 29_657 .
N4 Cu1 S1 Cu2 177.4(2) . .
S2 Cu1 S1 Cu2 61.59(14) . .
W1 Cu1 S1 Cu2 62.47(10) . .
O1 W1 S2 Cu1 120.5(3) . .
S1 W1 S2 Cu1 -0.91(9) . .
S3 W1 S2 Cu1 -118.32(8) . .
Cu2 W1 S2 Cu1 -59.67(7) . .
Cu3 W1 S2 Cu1 -112.93(8) . .
O1 W1 S2 Cu3 -126.6(3) . .
S1 W1 S2 Cu3 112.02(9) . .
S3 W1 S2 Cu3 -5.39(9) . .
Cu2 W1 S2 Cu3 53.26(9) . .
Cu1 W1 S2 Cu3 112.93(8) . .
N2 Cu1 S2 W1 130.6(2) 29_657 .
N4 Cu1 S2 W1 -112.2(2) . .
S1 Cu1 S2 W1 0.88(9) . .
N2 Cu1 S2 Cu3 65.1(2) 29_657 .
N4 Cu1 S2 Cu3 -177.7(2) . .
S1 Cu1 S2 Cu3 -64.65(11) . .
W1 Cu1 S2 Cu3 -65.53(7) . .
N3 Cu3 S2 W1 132.2(3) . .
N1 Cu3 S2 W1 -117.8(2) . .
S3 Cu3 S2 W1 5.24(9) . .
N3 Cu3 S2 Cu1 -162.1(3) . .
N1 Cu3 S2 Cu1 -52.1(3) . .
S3 Cu3 S2 Cu1 70.91(11) . .
W1 Cu3 S2 Cu1 65.67(8) . .
O1 W1 S3 Cu2 -119.9(3) . .
S1 W1 S3 Cu2 1.58(10) . .
S2 W1 S3 Cu2 119.16(9) . .
Cu1 W1 S3 Cu2 60.35(9) . .
Cu3 W1 S3 Cu2 113.76(9) . .
O1 W1 S3 Cu3 126.4(3) . .
S1 W1 S3 Cu3 -112.18(9) . .
S2 W1 S3 Cu3 5.40(9) . .
Cu2 W1 S3 Cu3 -113.76(9) . .
Cu1 W1 S3 Cu3 -53.41(9) . .
S1 Cu2 S3 W1 -1.55(10) . .
Cl1 Cu2 S3 W1 -160.09(15) . .
S1 Cu2 S3 Cu3 63.63(12) . .
Cl1 Cu2 S3 Cu3 -94.91(16) . .
W1 Cu2 S3 Cu3 65.18(7) . .
N3 Cu3 S3 W1 -132.8(2) . .
N1 Cu3 S3 W1 114.15(19) . .
S2 Cu3 S3 W1 -5.23(9) . .
N3 Cu3 S3 Cu2 162.2(2) . .
N1 Cu3 S3 Cu2 49.2(2) . .
S2 Cu3 S3 Cu2 -70.22(11) . .
W1 Cu3 S3 Cu2 -64.99(7) . .
C5 N1 C1 C2 -0.5(14) . .
Cu3 N1 C1 C2 173.8(8) . .
N1 C1 C2 C3 1.1(16) . .
C1 C2 C3 C4 -1.3(14) . .
C1 C2 C3 C6 -178.9(8) . .
C6 C3 C4 C5 178.7(9) . .
C2 C3 C4 C5 1.2(14) . .
C3 C4 C5 N1 -0.8(17) . .
C1 N1 C5 C4 0.3(15) . .
Cu3 N1 C5 C4 -173.5(8) . .
C4 C3 C6 C10 -0.2(13) . .
C2 C3 C6 C10 177.1(9) . .
C4 C3 C6 C7 178.3(10) . .
C2 C3 C6 C7 -4.4(13) . .
C10 C6 C7 C8 -3.3(14) . .
C3 C6 C7 C8 178.1(9) . .
C9 N2 C8 C7 -3.4(16) . .
Cu1 N2 C8 C7 173.9(9) 29_657 .
C6 C7 C8 N2 4.6(18) . .
C8 N2 C9 C10 1.3(15) . .
Cu1 N2 C9 C10 -175.9(7) 29_657 .
C7 C6 C10 C9 1.5(14) . .
C3 C6 C10 C9 -179.9(8) . .
N2 C9 C10 C6 -0.4(16) . .
C15 N3 C11 C12 -2.2(18) . .
Cu3 N3 C11 C12 -179.4(9) . .
N3 C11 C12 C13 -2(2) . .
C11 C12 C13 C14 7(2) . .
C11 C12 C13 C13 -178.4(8) . 4_556
C12 C13 C14 C15 -7.8(18) . .
C13 C13 C14 C15 176.9(8) 4_556 .
C11 N3 C15 C14 0.4(19) . .
Cu3 N3 C15 C14 177.5(9) . .
C13 C14 C15 N3 5(2) . .
C20 N4 C16 C17 -1(2) . .
Cu1 N4 C16 C17 176.0(11) . .
N4 C16 C17 C18 0(2) . .
C16 C17 C18 C19 0.6(19) . .
C16 C17 C18 C18 -177.8(13) . 17_757
C17 C18 C19 C20 -0.2(17) . .
C18 C18 C19 C20 178.2(12) 17_757 .
C18 C19 C20 N4 -0.7(18) . .
C16 N4 C20 C19 1.2(17) . .
Cu1 N4 C20 C19 -175.4(8) . .
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 0.114 0.012 0.125 6812 1150 ' '
2 0.358 -0.025 0.375 6810 1157 ' '
3 0.614 0.012 0.625 6810 1150 ' '
4 0.858 -0.025 0.875 6808 1157 ' '
