#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:25:40 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/99/4349917.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_4349917
loop_
_publ_author_name
'Wang, Yao'
'He, Minghui'
'Gao, Xiaoxia'
'Zhang, Yingying'
'Zhong, Haoyan'
'Long, Piao'
'Wang, Xia'
'He, Yabing'
_publ_section_title
;
 Two NbO-type MOFs based on linear and zigzag diisophthalate ligands:
 exploring the effect of ligand-originated MOF isomerization on gas
 adsorption properties
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2811
_journal_paper_doi               10.1039/C8QI00946E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C66 H42 Cu6 O30 S6'
_chemical_formula_weight         1888.72
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2018-09-03 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.511(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.1419(9)
_cell_length_b                   18.5746(2)
_cell_length_c                   28.3151(6)
_cell_measurement_reflns_used    90048
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      0.983
_cell_volume                     15616.7(7)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       '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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            90048
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.9134
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.351
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         15697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.1017
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2934
_refine_ls_wR_factor_ref         0.3042
_reflns_number_gt                12035
_reflns_number_total             15697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qi00946e2.cif
_cod_data_source_block           dp
_cod_original_cell_volume        15616.7(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4349917
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 0.23662(2) 0.49275(3) 0.20160(2) 0.0586(2) Uani 1 1 d .
Cu2 Cu 0.24059(2) 0.42172(3) 0.28473(2) 0.0612(2) Uani 1 1 d .
Cu3 Cu 0.461397(17) 0.69391(4) 0.20738(2) 0.0646(2) Uani 1 1 d .
S1 S 0.48562(12) 0.40174(18) 0.52361(9) 0.1619(14) Uani 1 1 d .
S2 S -0.04364(15) 0.4268(2) -0.04653(15) 0.203(2) Uani 1 1 d .
S3 S 0.28569(14) 0.17050(14) -0.01650(9) 0.1597(14) Uani 1 1 d .
O1 O 0.17156(12) 0.47374(19) 0.17718(13) 0.0670(8) Uani 1 1 d .
O2 O 0.17579(12) 0.40903(19) 0.24749(13) 0.0668(8) Uani 1 1 d .
O3 O 0.05172(12) 0.2665(2) 0.24719(15) 0.0797(11) Uani 1 1 d .
O4 O -0.01463(12) 0.2684(2) 0.17984(17) 0.0810(11) Uani 1 1 d .
O5 O 0.30214(12) 0.50330(19) 0.23570(14) 0.0687(9) Uani 1 1 d .
O6 O 0.30428(13) 0.4468(2) 0.30625(13) 0.0771(10) Uani 1 1 d .
O7 O 0.50138(10) 0.6239(2) 0.31303(12) 0.0699(9) Uani 1 1 d .
O8 O 0.43938(12) 0.6195(2) 0.23914(13) 0.0705(9) Uani 1 1 d .
O9 O 0.25065(13) 0.33720(16) 0.24986(12) 0.0634(8) Uani 1 1 d .
O10 O 0.24478(13) 0.39607(15) 0.17833(12) 0.0642(8) Uani 1 1 d .
O11 O 0.26958(18) 0.01721(17) 0.19173(14) 0.0827(12) Uani 1 1 d .
O12 O 0.27000(15) 0.07782(16) 0.25972(12) 0.0703(10) Uani 1 1 d .
O1W O 0.22651(18) 0.5394(3) 0.12757(16) 0.0965(13) Uani 1 1 d .
H1WB H 0.1990 0.5506 0.1122 0.116 Uiso 1 1 d R
H1WC H 0.2333 0.5086 0.1095 0.116 Uiso 1 1 d R
O2W O 0.2458(2) 0.3656(3) 0.3531(2) 0.136(2) Uani 1 1 d .
H2WA H 0.2355 0.3230 0.3474 0.164 Uiso 1 1 d R
H2WB H 0.2339 0.3885 0.3707 0.164 Uiso 1 1 d R
O3W O 0.4003(2) 0.6958(4) 0.1418(3) 0.186(4) Uani 1 1 d .
H3WB H 0.3785 0.7061 0.1505 0.224 Uiso 1 1 d R
H3WC H 0.3955 0.6545 0.1279 0.224 Uiso 1 1 d R
C1 C 0.37099(12) 0.4954(2) 0.30708(13) 0.0772(15) Uani 1 1 d G
C2 C 0.39332(11) 0.5370(2) 0.28301(12) 0.0706(13) Uani 1 1 d G
H2A H 0.3783 0.5517 0.2493 0.085 Uiso 1 1 calc R
C3 C 0.43826(11) 0.5565(2) 0.30954(12) 0.0708(12) Uani 1 1 d G
C4 C 0.46084(13) 0.5345(3) 0.36013(13) 0.0844(17) Uani 1 1 d G
H4A H 0.4908 0.5475 0.3778 0.101 Uiso 1 1 calc R
C5 C 0.43851(14) 0.4929(3) 0.38419(14) 0.114(3) Uani 1 1 d G
C6 C 0.39357(14) 0.4734(3) 0.35767(14) 0.101(2) Uani 1 1 d G
H6A H 0.3787 0.4458 0.3737 0.121 Uiso 1 1 calc R
C7 C 0.32202(19) 0.4796(3) 0.28159(18) 0.0693(13) Uani 1 1 d .
C8 C 0.46130(14) 0.6018(3) 0.28521(19) 0.0610(10) Uani 1 1 d .
C9 C 0.4613(3) 0.4739(6) 0.4399(3) 0.131(4) Uani 1 1 d .
C10 C 0.4566(4) 0.4112(6) 0.4600(3) 0.144(4) Uani 1 1 d .
H10A H 0.4385 0.3747 0.4402 0.172 Uiso 1 1 calc R
C11 C 0.4928(2) 0.5134(5) 0.4765(2) 0.098(2) Uani 1 1 d .
C12 C 0.10735(11) 0.4135(2) 0.17830(13) 0.0727(13) Uani 1 1 d G
C13 C 0.08910(10) 0.3646(2) 0.20254(13) 0.0768(15) Uani 1 1 d G
H13A H 0.1066 0.3472 0.2349 0.092 Uiso 1 1 calc R
C14 C 0.04457(11) 0.3416(3) 0.17818(14) 0.0743(14) Uani 1 1 d G
C15 C 0.01828(11) 0.3676(3) 0.12959(16) 0.116(3) Uani 1 1 d G
H15A H -0.0114 0.3523 0.1134 0.139 Uiso 1 1 calc R
C16 C 0.03652(12) 0.4166(3) 0.10534(17) 0.113(3) Uani 1 1 d G
C17 C 0.08105(12) 0.4395(3) 0.12971(15) 0.0824(17) Uani 1 1 d G
H17A H 0.0932 0.4722 0.1136 0.099 Uiso 1 1 calc R
C18 C 0.15576(17) 0.4337(2) 0.20337(18) 0.0622(10) Uani 1 1 d .
C19 C 0.02593(17) 0.2897(3) 0.2042(2) 0.0717(13) Uani 1 1 d .
C20 C 0.0099(2) 0.4402(7) 0.0524(4) 0.151(5) Uani 1 1 d .
C21 C -0.0202(5) 0.3942(9) 0.0199(8) 0.290(14) Uani 1 1 d .
H21A H -0.0282 0.3506 0.0301 0.348 Uiso 1 1 calc R
C22 C 0.0158(3) 0.4908(5) 0.0237(3) 0.111(3) Uani 1 1 d .
C23 C 0.25864(13) 0.27134(14) 0.18339(11) 0.0571(10) Uani 1 1 d G
C24 C 0.26236(12) 0.20693(13) 0.21011(11) 0.0583(10) Uani 1 1 d G
H24A H 0.2615 0.2073 0.2425 0.070 Uiso 1 1 calc R
C25 C 0.26745(15) 0.14191(14) 0.18814(12) 0.0675(12) Uani 1 1 d G
C26 C 0.26881(17) 0.14133(15) 0.13943(13) 0.0858(19) Uani 1 1 d G
H26A H 0.2722 0.0980 0.1248 0.103 Uiso 1 1 calc R
C27 C 0.26507(17) 0.20575(16) 0.11270(13) 0.0833(17) Uani 1 1 d G
C28 C 0.25999(16) 0.27076(15) 0.13468(12) 0.0779(16) Uani 1 1 d G
H28A H 0.2575 0.3137 0.1169 0.094 Uiso 1 1 calc R
C29 C 0.25139(16) 0.3388(2) 0.20622(16) 0.0545(9) Uani 1 1 d .
C30 C 0.2673(2) 0.0706(3) 0.2142(2) 0.0752(15) Uani 1 1 d .
C31 C 0.2657(4) 0.2064(3) 0.0607(3) 0.116(3) Uani 1 1 d .
C32 C 0.2952(5) 0.1606(5) 0.0492(4) 0.181(7) Uani 1 1 d .
H32A H 0.3162 0.1300 0.0721 0.217 Uiso 1 1 calc R
C33 C 0.2506(3) 0.2574(3) 0.0243(2) 0.0817(17) 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 0.0030 0.0020 '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'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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 O10 90.02(16) . .
O5 Cu1 O1 170.92(15) . .
O10 Cu1 O1 88.77(16) . .
O5 Cu1 O12 88.31(17) . 4
O10 Cu1 O12 166.28(13) . 4
O1 Cu1 O12 90.74(17) . 4
O5 Cu1 O1W 99.82(18) . .
O10 Cu1 O1W 91.74(16) . .
O1 Cu1 O1W 89.21(18) . .
O12 Cu1 O1W 101.97(16) 4 .
O5 Cu1 Cu2 86.29(11) . .
O10 Cu1 Cu2 82.88(9) . .
O1 Cu1 Cu2 84.63(10) . .
O12 Cu1 Cu2 83.42(9) 4 .
O1W Cu1 Cu2 171.89(14) . .
O9 Cu2 O6 89.57(18) . .
O9 Cu2 O2 88.78(16) . .
O6 Cu2 O2 165.61(14) . .
O9 Cu2 O11 168.89(14) . 4
O6 Cu2 O11 88.3(2) . 4
O2 Cu2 O11 90.61(19) . 4
O9 Cu2 O2W 95.4(2) . .
O6 Cu2 O2W 97.1(2) . .
O2 Cu2 O2W 97.3(2) . .
O11 Cu2 O2W 95.6(2) 4 .
O9 Cu2 Cu1 84.96(9) . .
O6 Cu2 Cu1 81.23(10) . .
O2 Cu2 Cu1 84.39(10) . .
O11 Cu2 Cu1 83.95(11) 4 .
O2W Cu2 Cu1 178.2(2) . .
O4 Cu3 O8 176.81(17) 3 .
O4 Cu3 O7 88.47(18) 3 2_655
O8 Cu3 O7 92.04(18) . 2_655
O4 Cu3 O3 89.5(2) 3 4
O8 Cu3 O3 88.73(18) . 4
O7 Cu3 O3 156.21(14) 2_655 4
O4 Cu3 O3W 90.8(3) 3 .
O8 Cu3 O3W 92.2(2) . .
O7 Cu3 O3W 102.3(3) 2_655 .
O3 Cu3 O3W 101.4(3) 4 .
O4 Cu3 Cu3 89.35(12) 3 2_655
O8 Cu3 Cu3 87.66(10) . 2_655
O7 Cu3 Cu3 79.20(9) 2_655 2_655
O3 Cu3 Cu3 77.07(10) 4 2_655
O3W Cu3 Cu3 178.4(3) . 2_655
C10 S1 C11 87.8(4) . 5_666
C22 S2 C21 87.6(5) 5_565 .
C33 S3 C32 93.0(4) 7 .
C18 O1 Cu1 120.2(3) . .
C18 O2 Cu2 121.9(3) . .
C19 O3 Cu3 128.7(3) . 4_545
C19 O4 Cu3 119.6(4) . 3_445
C7 O5 Cu1 119.1(3) . .
C7 O6 Cu2 127.1(4) . .
C8 O7 Cu3 126.7(3) . 2_655
C8 O8 Cu3 120.6(3) . .
C29 O9 Cu2 123.7(3) . .
C29 O10 Cu1 124.0(3) . .
C30 O11 Cu2 121.1(3) . 4_545
C30 O12 Cu1 119.9(3) . 4_545
Cu1 O1W H1WB 109.5 . .
Cu1 O1W H1WC 109.6 . .
H1WB O1W H1WC 108.3 . .
Cu2 O2W H2WA 112.8 . .
Cu2 O2W H2WB 112.8 . .
H2WA O2W H2WB 110.4 . .
Cu3 O3W H3WB 109.8 . .
Cu3 O3W H3WC 109.5 . .
H3WB O3W H3WC 108.2 . .
C2 C1 C6 120.0 . .
C2 C1 C7 121.2(3) . .
C6 C1 C7 118.5(3) . .
C1 C2 C3 120.0 . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C8 119.7(3) . .
C2 C3 C8 120.3(3) . .
C5 C4 C3 120.0 . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C9 120.4(3) . .
C6 C5 C9 119.4(3) . .
C1 C6 C5 120.0 . .
C1 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
O6 C7 O5 126.1(5) . .
O6 C7 C1 117.4(4) . .
O5 C7 C1 116.5(4) . .
O8 C8 O7 125.3(4) . .
O8 C8 C3 117.0(3) . .
O7 C8 C3 117.6(4) . .
C10 C9 C11 108.7(7) . .
C10 C9 C5 124.4(7) . .
C11 C9 C5 126.6(6) . .
C9 C10 S1 116.1(7) . .
C9 C10 H10A 121.9 . .
S1 C10 H10A 121.9 . .
C11 C11 C9 115.9(9) 5_666 .
C11 C11 S1 111.0(8) 5_666 5_666
C9 C11 S1 132.7(5) . 5_666
C17 C12 C13 120.0 . .
C17 C12 C18 120.7(3) . .
C13 C12 C18 119.2(3) . .
C14 C13 C12 120.0 . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 C19 120.7(3) . .
C13 C14 C19 119.3(3) . .
C14 C15 C16 120.0 . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 C20 119.7(3) . .
C15 C16 C20 120.1(3) . .
C12 C17 C16 120.0 . .
C12 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
O2 C18 O1 128.5(5) . .
O2 C18 C12 115.3(4) . .
O1 C18 C12 116.3(4) . .
O3 C19 O4 125.0(5) . .
O3 C19 C14 117.7(4) . .
O4 C19 C14 117.2(4) . .
C22 C20 C21 105.5(10) . .
C22 C20 C16 132.8(7) . .
C21 C20 C16 119.2(9) . .
C20 C21 S2 113.2(8) . .
C20 C21 H21A 123.4 . .
S2 C21 H21A 123.4 . .
C20 C22 C22 123.8(9) . 5_565
C20 C22 S2 124.8(8) . 5_565
C22 C22 S2 102.9(8) 5_565 5_565
C24 C23 C28 120.0 . .
C24 C23 C29 119.2(2) . .
C28 C23 C29 120.8(2) . .
C23 C24 C25 120.0 . .
C23 C24 H24A 120.0 . .
C25 C24 H24A 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 C30 118.8(2) . .
C24 C25 C30 121.0(2) . .
C27 C26 C25 120.0 . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 C31 121.0(3) . .
C28 C27 C31 119.0(3) . .
C27 C28 C23 120.0 . .
C27 C28 H28A 120.0 . .
C23 C28 H28A 120.0 . .
O9 C29 O10 124.3(4) . .
O9 C29 C23 118.9(3) . .
O10 C29 C23 116.7(3) . .
O11 C30 O12 129.5(4) . .
O11 C30 C25 116.9(4) . .
O12 C30 C25 113.1(4) . .
C33 C31 C32 109.1(6) . .
C33 C31 C27 129.0(5) . .
C32 C31 C27 119.7(6) . .
C31 C32 S3 108.7(7) . .
C31 C32 H32A 125.6 . .
S3 C32 H32A 125.6 . .
C31 C33 C33 119.1(6) . 7
C31 C33 S3 132.0(5) . 7
C33 C33 S3 105.2(6) 7 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.962(4) .
Cu1 O10 1.965(3) .
Cu1 O1 1.967(3) .
Cu1 O12 1.980(3) 4
Cu1 O1W 2.175(4) .
Cu1 Cu2 2.6583(7) .
Cu2 O9 1.946(3) .
Cu2 O6 1.955(4) .
Cu2 O2 1.955(4) .
Cu2 O11 1.966(3) 4
Cu2 O2W 2.149(4) .
Cu3 O4 1.891(4) 3
Cu3 O8 1.925(3) .
Cu3 O7 1.997(3) 2_655
Cu3 O3 2.016(4) 4
Cu3 O3W 2.125(5) .
Cu3 Cu3 2.7199(11) 2_655
S1 C10 1.690(9) .
S1 C11 1.724(8) 5_666
S2 C22 1.766(9) 5_565
S2 C21 1.841(18) .
S3 C33 1.735(6) 7
S3 C32 1.775(8) .
O1 C18 1.284(6) .
O2 C18 1.253(6) .
O3 C19 1.257(6) .
O3 Cu3 2.016(4) 4_545
O4 C19 1.282(6) .
O4 Cu3 1.891(4) 3_445
O5 C7 1.287(6) .
O6 C7 1.220(6) .
O7 C8 1.293(5) .
O7 Cu3 1.997(3) 2_655
O8 C8 1.266(6) .
O9 C29 1.245(5) .
O10 C29 1.294(5) .
O11 C30 1.196(6) .
O11 Cu2 1.966(3) 4_545
O12 C30 1.265(6) .
O12 Cu1 1.980(3) 4_545
O1W H1WB 0.8499 .
O1W H1WC 0.8500 .
O2W H2WA 0.8498 .
O2W H2WB 0.8500 .
O3W H3WB 0.8497 .
O3W H3WC 0.8501 .
C1 C2 1.396(2) .
C1 C6 1.397(2) .
C1 C7 1.488(6) .
C2 C3 1.397(2) .
C2 H2A 0.9300 .
C3 C4 1.397(2) .
C3 C8 1.457(5) .
C4 C5 1.396(2) .
C4 H4A 0.9300 .
C5 C6 1.397(2) .
C5 C9 1.506(8) .
C6 H6A 0.9300 .
C9 C10 1.329(12) .
C9 C11 1.353(10) .
C10 H10A 0.9300 .
C11 C11 1.326(11) 5_666
C11 S1 1.724(8) 5_666
C12 C17 1.397(2) .
C12 C13 1.397(2) .
C12 C18 1.490(6) .
C13 C14 1.397(2) .
C13 H13A 0.9300 .
C14 C15 1.396(2) .
C14 C19 1.473(6) .
C15 C16 1.397(2) .
C15 H15A 0.9300 .
C16 C17 1.397(2) .
C16 C20 1.480(8) .
C17 H17A 0.9300 .
C20 C22 1.304(10) .
C20 C21 1.35(2) .
C21 H21A 0.9300 .
C22 C22 1.378(13) 5_565
C22 S2 1.766(9) 5_565
C23 C24 1.3961(19) .
C23 C28 1.3965(19) .
C23 C29 1.468(5) .
C24 C25 1.3965(19) .
C24 H24A 0.9300 .
C25 C26 1.3965(19) .
C25 C30 1.517(5) .
C26 C27 1.3961(19) .
C26 H26A 0.9300 .
C27 C28 1.3963(19) .
C27 C31 1.480(6) .
C28 H28A 0.9300 .
C31 C33 1.345(8) .
C31 C32 1.401(12) .
C32 H32A 0.9300 .
C33 C33 1.391(9) 7
C33 S3 1.735(6) 7
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 O9 -88.21(16) . .
O10 Cu1 Cu2 O9 2.27(16) . .
O1 Cu1 Cu2 O9 91.70(16) . .
O12 Cu1 Cu2 O9 -176.93(17) 4 .
O1W Cu1 Cu2 O9 51.0(10) . .
O5 Cu1 Cu2 O6 2.13(17) . .
O10 Cu1 Cu2 O6 92.62(18) . .
O1 Cu1 Cu2 O6 -177.96(17) . .
O12 Cu1 Cu2 O6 -86.59(19) 4 .
O1W Cu1 Cu2 O6 141.3(10) . .
O5 Cu1 Cu2 O2 -177.48(15) . .
O10 Cu1 Cu2 O2 -86.99(16) . .
O1 Cu1 Cu2 O2 2.43(15) . .
O12 Cu1 Cu2 O2 93.80(17) 4 .
O1W Cu1 Cu2 O2 -38.3(10) . .
O5 Cu1 Cu2 O11 91.31(19) . 4
O10 Cu1 Cu2 O11 -178.20(19) . 4
O1 Cu1 Cu2 O11 -88.78(19) . 4
O12 Cu1 Cu2 O11 2.59(19) 4 4
O1W Cu1 Cu2 O11 -129.5(10) . 4
O5 Cu1 Cu2 O2W 15(6) . .
O10 Cu1 Cu2 O2W 106(6) . .
O1 Cu1 Cu2 O2W -165(6) . .
O12 Cu1 Cu2 O2W -73(6) 4 .
O1W Cu1 Cu2 O2W 154(6) . .
O5 Cu1 O1 C18 -5.2(12) . .
O10 Cu1 O1 C18 77.2(4) . .
O12 Cu1 O1 C18 -89.1(4) 4 .
O1W Cu1 O1 C18 169.0(4) . .
Cu2 Cu1 O1 C18 -5.8(4) . .
O9 Cu2 O2 C18 -84.8(4) . .
O6 Cu2 O2 C18 -1.3(9) . .
O11 Cu2 O2 C18 84.1(4) 4 .
O2W Cu2 O2 C18 179.9(4) . .
Cu1 Cu2 O2 C18 0.3(4) . .
O10 Cu1 O5 C7 -86.5(4) . .
O1 Cu1 O5 C7 -4.2(12) . .
O12 Cu1 O5 C7 79.8(4) 4 .
O1W Cu1 O5 C7 -178.3(4) . .
Cu2 Cu1 O5 C7 -3.7(4) . .
O9 Cu2 O6 C7 83.7(5) . .
O2 Cu2 O6 C7 0.3(11) . .
O11 Cu2 O6 C7 -85.4(5) 4 .
O2W Cu2 O6 C7 179.1(5) . .
Cu1 Cu2 O6 C7 -1.3(5) . .
O4 Cu3 O8 C8 -12(4) 3 .
O7 Cu3 O8 C8 86.8(4) 2_655 .
O3 Cu3 O8 C8 -69.4(4) 4 .
O3W Cu3 O8 C8 -170.8(5) . .
Cu3 Cu3 O8 C8 7.7(4) 2_655 .
O6 Cu2 O9 C29 -82.6(4) . .
O2 Cu2 O9 C29 83.1(4) . .
O11 Cu2 O9 C29 -3.8(12) 4 .
O2W Cu2 O9 C29 -179.6(4) . .
Cu1 Cu2 O9 C29 -1.3(4) . .
O5 Cu1 O10 C29 82.2(4) . .
O1 Cu1 O10 C29 -88.8(4) . .
O12 Cu1 O10 C29 -0.8(10) 4 .
O1W Cu1 O10 C29 -178.0(4) . .
Cu2 Cu1 O10 C29 -4.1(4) . .
C6 C1 C2 C3 0.0 . .
C7 C1 C2 C3 174.2(5) . .
C1 C2 C3 C4 0.0 . .
C1 C2 C3 C8 -178.0(4) . .
C2 C3 C4 C5 0.0 . .
C8 C3 C4 C5 178.0(4) . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C9 -175.1(7) . .
C2 C1 C6 C5 0.0 . .
C7 C1 C6 C5 -174.4(5) . .
C4 C5 C6 C1 0.0 . .
C9 C5 C6 C1 175.1(7) . .
Cu2 O6 C7 O5 -1.3(9) . .
Cu2 O6 C7 C1 177.1(4) . .
Cu1 O5 C7 O6 4.1(8) . .
Cu1 O5 C7 C1 -174.3(3) . .
C2 C1 C7 O6 -175.5(4) . .
C6 C1 C7 O6 -1.2(7) . .
C2 C1 C7 O5 3.1(7) . .
C6 C1 C7 O5 177.3(4) . .
Cu3 O8 C8 O7 -8.5(7) . .
Cu3 O8 C8 C3 167.5(3) . .
Cu3 O7 C8 O8 2.6(8) 2_655 .
Cu3 O7 C8 C3 -173.4(3) 2_655 .
C4 C3 C8 O8 179.3(4) . .
C2 C3 C8 O8 -2.8(6) . .
C4 C3 C8 O7 -4.4(6) . .
C2 C3 C8 O7 173.5(4) . .
C4 C5 C9 C10 -143.3(10) . .
C6 C5 C9 C10 41.7(14) . .
C4 C5 C9 C11 29.7(14) . .
C6 C5 C9 C11 -145.4(9) . .
C11 C9 C10 S1 5.8(15) . .
C5 C9 C10 S1 179.8(8) . .
C11 S1 C10 C9 -1.9(11) 5_666 .
C10 C9 C11 C11 -8.0(17) . 5_666
C5 C9 C11 C11 178.2(11) . 5_666
C10 C9 C11 S1 -179.4(9) . 5_666
C5 C9 C11 S1 6.7(18) . 5_666
C17 C12 C13 C14 0.0 . .
C18 C12 C13 C14 -176.0(4) . .
C12 C13 C14 C15 0.0 . .
C12 C13 C14 C19 179.8(5) . .
C13 C14 C15 C16 0.0 . .
C19 C14 C15 C16 -179.7(5) . .
C14 C15 C16 C17 0.0 . .
C14 C15 C16 C20 175.6(8) . .
C13 C12 C17 C16 0.0 . .
C18 C12 C17 C16 175.9(5) . .
C15 C16 C17 C12 0.0 . .
C20 C16 C17 C12 -175.6(8) . .
Cu2 O2 C18 O1 -5.4(8) . .
Cu2 O2 C18 C12 174.4(3) . .
Cu1 O1 C18 O2 8.6(7) . .
Cu1 O1 C18 C12 -171.2(3) . .
C17 C12 C18 O2 178.0(4) . .
C13 C12 C18 O2 -6.0(6) . .
C17 C12 C18 O1 -2.1(6) . .
C13 C12 C18 O1 173.8(4) . .
Cu3 O3 C19 O4 -2.7(9) 4_545 .
Cu3 O3 C19 C14 -178.2(4) 4_545 .
Cu3 O4 C19 O3 -2.6(8) 3_445 .
Cu3 O4 C19 C14 172.9(4) 3_445 .
C15 C14 C19 O3 177.7(4) . .
C13 C14 C19 O3 -2.0(7) . .
C15 C14 C19 O4 1.8(7) . .
C13 C14 C19 O4 -177.9(4) . .
C17 C16 C20 C22 -14.7(19) . .
C15 C16 C20 C22 169.6(12) . .
C17 C16 C20 C21 144.5(14) . .
C15 C16 C20 C21 -31.1(18) . .
C22 C20 C21 S2 -6.5(19) . .
C16 C20 C21 S2 -170.9(9) . .
C22 S2 C21 C20 -7.6(16) 5_565 .
C21 C20 C22 C22 26(2) . 5_565
C16 C20 C22 C22 -173.1(13) . 5_565
C21 C20 C22 S2 168.0(13) . 5_565
C16 C20 C22 S2 -31(2) . 5_565
C28 C23 C24 C25 0.0 . .
C29 C23 C24 C25 177.4(4) . .
C23 C24 C25 C26 0.0 . .
C23 C24 C25 C30 -174.4(5) . .
C24 C25 C26 C27 0.0 . .
C30 C25 C26 C27 174.5(4) . .
C25 C26 C27 C28 0.0 . .
C25 C26 C27 C31 -179.1(6) . .
C26 C27 C28 C23 0.0 . .
C31 C27 C28 C23 179.1(6) . .
C24 C23 C28 C27 0.0 . .
C29 C23 C28 C27 -177.4(4) . .
Cu2 O9 C29 O10 -1.3(7) . .
Cu2 O9 C29 C23 -179.1(3) . .
Cu1 O10 C29 O9 4.6(7) . .
Cu1 O10 C29 C23 -177.6(3) . .
C24 C23 C29 O9 3.0(6) . .
C28 C23 C29 O9 -179.6(4) . .
C24 C23 C29 O10 -174.9(3) . .
C28 C23 C29 O10 2.4(5) . .
Cu2 O11 C30 O12 19.7(11) 4_545 .
Cu2 O11 C30 C25 -169.5(4) 4_545 .
Cu1 O12 C30 O11 -15.9(10) 4_545 .
Cu1 O12 C30 C25 173.0(3) 4_545 .
C26 C25 C30 O11 1.9(7) . .
C24 C25 C30 O11 176.4(5) . .
C26 C25 C30 O12 174.2(4) . .
C24 C25 C30 O12 -11.4(7) . .
C26 C27 C31 C33 159.7(8) . .
C28 C27 C31 C33 -19.5(13) . .
C26 C27 C31 C32 -39.5(12) . .
C28 C27 C31 C32 141.4(9) . .
C33 C31 C32 S3 -18.9(13) . .
C27 C31 C32 S3 176.8(7) . .
C33 S3 C32 C31 7.7(10) 7 .
C32 C31 C33 C33 25.9(15) . 7
C27 C31 C33 C33 -171.7(9) . 7
C32 C31 C33 S3 -179.4(9) . 7
C27 C31 C33 S3 -16.9(16) . 7
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
1 -0.012 0.249 -0.026 10253.0 2589.5
