#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:48:32 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/03/7040399.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_7040399
loop_
_publ_author_name
'Shen, Kang'
'Qin, Ling'
'Zheng, He-Gen'
_publ_section_title
;
 Diverse structures of metal-organic frameworks via a side chain
 adjustment: interpenetration and gas adsorption.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16205
_journal_page_last               16210
_journal_paper_doi               10.1039/c6dt03086f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C28 H26 Co N O8 S'
_chemical_formula_sum            'C28 H26 Co N O8 S'
_chemical_formula_weight         595.49
_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
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.7007(6)
_cell_length_b                   20.4883(8)
_cell_length_c                   21.3295(9)
_cell_measurement_reflns_used    7707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.129
_cell_measurement_theta_min      2.223
_cell_volume                     6428.7(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5665
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1158P)²+17.2275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                4459
_reflns_number_total             5665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03086f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040398--7040400.cif.
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7040399
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
O8 O 0.0782(10) 0.4492(8) 0.1282(8) 0.380(11) Uani 1 1 d .
H8A H 0.0703 0.4903 0.1280 0.571 Uiso 1 1 d R
H8B H 0.0419 0.4304 0.1441 0.571 Uiso 1 1 d R
Co1 Co 0.81589(4) 0.23197(3) 0.06226(3) 0.0379(2) Uani 1 1 d .
C1 C 1.2424(3) 0.6309(2) -0.0412(2) 0.0428(10) Uani 1 1 d U
C2 C 1.2321(3) 0.5609(2) -0.0634(2) 0.0451(10) Uani 1 1 d U
C3 C 1.2764(4) 0.5116(2) -0.0196(3) 0.0562(12) Uani 1 1 d U
H3 H 1.3141 0.5220 0.0237 0.067 Uiso 1 1 calc R
C4 C 1.2647(3) 0.4476(2) -0.0398(3) 0.0577(12) Uani 1 1 d U
H4 H 1.2943 0.4146 -0.0103 0.069 Uiso 1 1 calc R
C5 C 1.2094(3) 0.4324(2) -0.1038(3) 0.0496(10) Uani 1 1 d U
C6 C 1.1673(4) 0.4802(3) -0.1477(3) 0.0635(13) Uani 1 1 d U
H6 H 1.1316 0.4696 -0.1914 0.076 Uiso 1 1 calc R
C7 C 1.1774(4) 0.5442(2) -0.1276(3) 0.0611(13) Uani 1 1 d U
H7 H 1.1472 0.5767 -0.1576 0.073 Uiso 1 1 calc R
C8 C 1.1071(3) 0.3248(2) -0.0973(2) 0.0444(10) Uani 1 1 d U
C9 C 1.1329(3) 0.2992(2) -0.0336(3) 0.0522(11) Uani 1 1 d U
H9 H 1.1942 0.2942 -0.0083 0.063 Uiso 1 1 calc R
C10 C 1.0675(3) 0.2811(2) -0.0075(3) 0.0512(11) Uani 1 1 d U
H10 H 1.0845 0.2633 0.0352 0.061 Uiso 1 1 calc R
C11 C 0.9768(3) 0.2894(2) -0.0449(2) 0.0425(10) Uani 1 1 d U
C12 C 0.9509(3) 0.3149(2) -0.1083(3) 0.0505(11) Uani 1 1 d U
H12 H 0.8895 0.3204 -0.1332 0.061 Uiso 1 1 calc R
C13 C 1.0163(3) 0.3327(2) -0.1355(3) 0.0524(11) Uani 1 1 d U
H13 H 0.9991 0.3496 -0.1786 0.063 Uiso 1 1 calc R
C14 C 0.9054(3) 0.2701(2) -0.0162(3) 0.0474(11) Uani 1 1 d U
C15 C 0.8758(4) 0.2367(3) 0.2118(3) 0.0630(13) Uani 1 1 d U
H15 H 0.8754 0.2816 0.2053 0.076 Uiso 1 1 calc R
C16 C 0.9014(4) 0.2140(3) 0.2765(3) 0.0605(12) Uani 1 1 d U
H16 H 0.9184 0.2432 0.3121 0.073 Uiso 1 1 calc R
C17 C 0.9016(4) 0.1487(2) 0.2883(2) 0.0519(11) Uani 1 1 d U
C18 C 0.8756(5) 0.1093(3) 0.2329(3) 0.0800(16) Uani 1 1 d U
H18 H 0.8740 0.0643 0.2381 0.096 Uiso 1 1 calc R
C19 C 0.8516(5) 0.1356(3) 0.1692(3) 0.0772(16) Uani 1 1 d U
H19 H 0.8345 0.1075 0.1327 0.093 Uiso 1 1 calc R
C20 C 0.9322(4) 0.1234(3) 0.3565(2) 0.0557(11) Uani 1 1 d U
H20 H 0.9471 0.1533 0.3914 0.067 Uiso 1 1 calc R
C21 C 0.9400(4) 0.0607(3) 0.3718(3) 0.0609(12) Uani 1 1 d U
H21 H 0.9231 0.0319 0.3358 0.073 Uiso 1 1 calc R
C22 C 0.9717(4) 0.0315(3) 0.4373(2) 0.0570(12) Uani 1 1 d U
C23 C 1.0010(4) 0.0669(3) 0.4953(3) 0.0604(13) Uani 1 1 d U
H23 H 1.0020 0.1122 0.4928 0.072 Uiso 1 1 calc R
C24 C 0.9706(4) -0.0372(3) 0.4420(3) 0.0635(13) Uani 1 1 d U
C25 C 0.9295(7) -0.1360(4) 0.3802(4) 0.110(2) Uani 1 1 d U
H25A H 0.8819 -0.1484 0.3971 0.132 Uiso 1 1 calc R
H25B H 0.9856 -0.1568 0.4076 0.132 Uiso 1 1 calc R
C26 C 0.9050(8) -0.1571(5) 0.3094(5) 0.147(3) Uani 1 1 d DU
H26A H 0.9546 -0.1448 0.2947 0.176 Uiso 1 1 calc R
H26B H 0.9019 -0.2044 0.3086 0.176 Uiso 1 1 calc R
C27 C 0.8251(9) -0.1338(6) 0.2625(6) 0.191(4) Uani 1 1 d DU
H27A H 0.8266 -0.0865 0.2623 0.229 Uiso 1 1 calc R
H27B H 0.7740 -0.1472 0.2751 0.229 Uiso 1 1 calc R
C28 C 0.8111(11) -0.1596(7) 0.1906(6) 0.217(6) Uani 1 1 d DU
H28A H 0.7781 -0.1279 0.1581 0.325 Uiso 1 1 calc R
H28B H 0.7775 -0.1998 0.1831 0.325 Uiso 1 1 calc R
H28C H 0.8693 -0.1671 0.1864 0.325 Uiso 1 1 calc R
N1 N 0.8520(2) 0.19876(18) 0.15870(17) 0.0431(9) Uani 1 1 d .
O1 O 1.2961(2) 0.64338(15) 0.01652(16) 0.0487(8) Uani 1 1 d .
O2 O 1.1947(2) 0.67229(14) -0.08201(16) 0.0492(8) Uani 1 1 d .
O3 O 0.9312(2) 0.24841(18) 0.04287(19) 0.0588(9) Uani 1 1 d .
O4 O 0.8245(2) 0.27670(17) -0.0521(2) 0.0591(10) Uani 1 1 d .
O5 O 1.2727(3) 0.31351(18) -0.0945(2) 0.0723(12) Uani 1 1 d .
O6 O 1.1540(3) 0.34797(19) -0.2011(2) 0.0741(12) Uani 1 1 d .
O7 O 0.9400(4) -0.0695(2) 0.38298(19) 0.0989(17) Uani 1 1 d .
S1 S 1.19124(9) 0.34962(6) -0.12966(8) 0.0562(4) 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'
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'
Co Co 0.3494 0.9721 '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
H8A O8 H8B 109.5 . .
O3 Co1 O2 91.48(15) . 5_765
O3 Co1 O1 92.75(15) . 3_445
O2 Co1 O1 162.72(12) 5_765 3_445
O3 Co1 N1 107.89(15) . .
O2 Co1 N1 97.29(14) 5_765 .
O1 Co1 N1 97.33(14) 3_445 .
O3 Co1 O4 162.79(15) . 7_655
O2 Co1 O4 86.84(14) 5_765 7_655
O1 Co1 O4 84.18(14) 3_445 7_655
N1 Co1 O4 89.31(15) . 7_655
O3 Co1 Co1 100.22(11) . 7_655
O2 Co1 Co1 81.74(9) 5_765 7_655
O1 Co1 Co1 81.03(9) 3_445 7_655
N1 Co1 Co1 151.89(11) . 7_655
O4 Co1 Co1 62.58(11) 7_655 7_655
O1 C1 O2 125.2(4) . .
O1 C1 C2 117.9(4) . .
O2 C1 C2 116.9(4) . .
C7 C2 C3 118.7(5) . .
C7 C2 C1 120.7(4) . .
C3 C2 C1 120.6(4) . .
C4 C3 C2 120.2(5) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 120.6(5) . .
C6 C5 S1 119.3(4) . .
C4 C5 S1 120.2(4) . .
C5 C6 C7 119.9(5) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.7(5) . .
C6 C7 H7 119.7 . .
C2 C7 H7 119.7 . .
C9 C8 C13 120.8(4) . .
C9 C8 S1 119.5(4) . .
C13 C8 S1 119.6(4) . .
C10 C9 C8 119.7(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 119.9(5) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C12 C11 C10 120.5(4) . .
C12 C11 C14 119.6(4) . .
C10 C11 C14 119.9(4) . .
C11 C12 C13 120.1(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C8 C13 C12 118.9(5) . .
C8 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
O4 C14 O3 124.0(5) . .
O4 C14 C11 117.8(4) . .
O3 C14 C11 118.2(4) . .
N1 C15 C16 124.0(5) . .
N1 C15 H15 118.0 . .
C16 C15 H15 118.0 . .
C17 C16 C15 119.9(5) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 116.1(4) . .
C16 C17 C20 120.9(5) . .
C18 C17 C20 123.0(5) . .
C17 C18 C19 120.8(5) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
N1 C19 C18 122.4(6) . .
N1 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
C21 C20 C17 124.3(5) . .
C21 C20 H20 117.9 . .
C17 C20 H20 117.9 . .
C20 C21 C22 128.0(5) . .
C20 C21 H21 116.0 . .
C22 C21 H21 116.0 . .
C23 C22 C24 118.3(4) . .
C23 C22 C21 123.3(5) . .
C24 C22 C21 118.3(5) . .
C22 C23 C24 122.1(5) . 5_756
C22 C23 H23 119.0 . .
C24 C23 H23 119.0 5_756 .
O7 C24 C23 124.8(5) . 5_756
O7 C24 C22 115.5(4) . .
C23 C24 C22 119.6(5) 5_756 .
O7 C25 C26 108.6(6) . .
O7 C25 H25A 110.0 . .
C26 C25 H25A 110.0 . .
O7 C25 H25B 110.0 . .
C26 C25 H25B 110.0 . .
H25A C25 H25B 108.4 . .
C27 C26 C25 118.7(10) . .
C27 C26 H26A 107.6 . .
C25 C26 H26A 107.6 . .
C27 C26 H26B 107.6 . .
C25 C26 H26B 107.6 . .
H26A C26 H26B 107.1 . .
C26 C27 C28 111.9(11) . .
C26 C27 H27A 109.2 . .
C28 C27 H27A 109.2 . .
C26 C27 H27B 109.2 . .
C28 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C19 N1 C15 116.8(4) . .
C19 N1 Co1 118.9(4) . .
C15 N1 Co1 124.3(3) . .
C1 O1 Co1 126.3(3) . 3
C1 O2 Co1 125.5(3) . 5_765
C14 O3 Co1 105.3(3) . .
C14 O4 Co1 147.9(4) . 7_655
C24 O7 C25 121.7(5) . .
O6 S1 O5 120.0(3) . .
O6 S1 C8 109.1(2) . .
O5 S1 C8 107.4(2) . .
O6 S1 C5 108.4(2) . .
O5 S1 C5 108.2(2) . .
C8 S1 C5 102.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O8 H8A 0.8500 .
O8 H8B 0.8501 .
Co1 O3 2.021(3) .
Co1 O2 2.025(3) 5_765
Co1 O1 2.033(3) 3_445
Co1 N1 2.049(3) .
Co1 O4 2.146(3) 7_655
Co1 Co1 2.8357(10) 7_655
C1 O1 1.251(5) .
C1 O2 1.258(5) .
C1 C2 1.502(6) .
C2 C7 1.381(7) .
C2 C3 1.386(6) .
C3 C4 1.373(7) .
C3 H3 0.9300 .
C4 C5 1.374(7) .
C4 H4 0.9300 .
C5 C6 1.357(7) .
C5 S1 1.775(5) .
C6 C7 1.372(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.379(7) .
C8 C13 1.383(7) .
C8 S1 1.765(4) .
C9 C10 1.379(7) .
C9 H9 0.9300 .
C10 C11 1.378(7) .
C10 H10 0.9300 .
C11 C12 1.373(7) .
C11 C14 1.506(6) .
C12 C13 1.393(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O4 1.240(6) .
C14 O3 1.261(6) .
C15 N1 1.316(7) .
C15 C16 1.377(7) .
C15 H15 0.9300 .
C16 C17 1.359(7) .
C16 H16 0.9300 .
C17 C18 1.371(8) .
C17 C20 1.458(6) .
C18 C19 1.385(7) .
C18 H18 0.9300 .
C19 N1 1.314(6) .
C19 H19 0.9300 .
C20 C21 1.319(7) .
C20 H20 0.9300 .
C21 C22 1.441(6) .
C21 H21 0.9300 .
C22 C23 1.367(8) .
C22 C24 1.412(7) .
C23 C24 1.393(7) 5_756
C23 H23 0.9300 .
C24 O7 1.352(7) .
C24 C23 1.393(7) 5_756
C25 O7 1.371(8) .
C25 C26 1.485(11) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.388(8) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.563(13) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O1 Co1 2.033(3) 3
O2 Co1 2.025(3) 5_765
O4 Co1 2.146(3) 7_655
O5 S1 1.441(4) .
O6 S1 1.429(4) .
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 C1 C2 C7 -176.7(5) . .
O2 C1 C2 C7 4.5(7) . .
O1 C1 C2 C3 4.1(7) . .
O2 C1 C2 C3 -174.7(5) . .
C7 C2 C3 C4 -0.9(8) . .
C1 C2 C3 C4 178.3(5) . .
C2 C3 C4 C5 0.3(8) . .
C3 C4 C5 C6 1.2(8) . .
C3 C4 C5 S1 -178.1(4) . .
C4 C5 C6 C7 -2.2(9) . .
S1 C5 C6 C7 177.1(5) . .
C5 C6 C7 C2 1.6(9) . .
C3 C2 C7 C6 -0.1(8) . .
C1 C2 C7 C6 -179.3(5) . .
C13 C8 C9 C10 0.2(8) . .
S1 C8 C9 C10 178.6(4) . .
C8 C9 C10 C11 -0.8(8) . .
C9 C10 C11 C12 0.7(8) . .
C9 C10 C11 C14 -179.4(4) . .
C10 C11 C12 C13 0.0(7) . .
C14 C11 C12 C13 -179.8(4) . .
C9 C8 C13 C12 0.6(7) . .
S1 C8 C13 C12 -177.9(4) . .
C11 C12 C13 C8 -0.7(7) . .
C12 C11 C14 O4 1.8(7) . .
C10 C11 C14 O4 -178.1(4) . .
C12 C11 C14 O3 -178.1(4) . .
C10 C11 C14 O3 2.0(7) . .
N1 C15 C16 C17 -1.0(10) . .
C15 C16 C17 C18 0.0(9) . .
C15 C16 C17 C20 177.3(5) . .
C16 C17 C18 C19 0.6(10) . .
C20 C17 C18 C19 -176.6(6) . .
C17 C18 C19 N1 -0.4(11) . .
C16 C17 C20 C21 -175.3(6) . .
C18 C17 C20 C21 1.8(9) . .
C17 C20 C21 C22 178.3(5) . .
C20 C21 C22 C23 -1.5(10) . .
C20 C21 C22 C24 177.2(6) . .
C24 C22 C23 C24 -0.1(10) . 5_756
C21 C22 C23 C24 178.6(6) . 5_756
C23 C22 C24 O7 179.3(6) . .
C21 C22 C24 O7 0.5(8) . .
C23 C22 C24 C23 0.1(10) . 5_756
C21 C22 C24 C23 -178.6(5) . 5_756
O7 C25 C26 C27 -61.4(14) . .
C25 C26 C27 C28 178.7(10) . .
C18 C19 N1 C15 -0.6(10) . .
C18 C19 N1 Co1 179.6(5) . .
C16 C15 N1 C19 1.2(9) . .
C16 C15 N1 Co1 -178.9(5) . .
O3 Co1 N1 C19 -97.6(5) . .
O2 Co1 N1 C19 168.5(4) 5_765 .
O1 Co1 N1 C19 -2.3(5) 3_445 .
O4 Co1 N1 C19 81.8(5) 7_655 .
Co1 Co1 N1 C19 82.4(5) 7_655 .
O3 Co1 N1 C15 82.6(5) . .
O2 Co1 N1 C15 -11.3(5) 5_765 .
O1 Co1 N1 C15 177.9(4) 3_445 .
O4 Co1 N1 C15 -98.0(4) 7_655 .
Co1 Co1 N1 C15 -97.4(5) 7_655 .
O2 C1 O1 Co1 3.9(7) . 3
C2 C1 O1 Co1 -174.8(3) . 3
O1 C1 O2 Co1 -5.8(7) . 5_765
C2 C1 O2 Co1 172.9(3) . 5_765
O4 C14 O3 Co1 -1.9(6) . .
C11 C14 O3 Co1 178.1(3) . .
O2 Co1 O3 C14 -80.3(3) 5_765 .
O1 Co1 O3 C14 82.9(3) 3_445 .
N1 Co1 O3 C14 -178.5(3) . .
O4 Co1 O3 C14 3.7(7) 7_655 .
Co1 Co1 O3 C14 1.5(3) 7_655 .
O3 C14 O4 Co1 1.4(10) . 7_655
C11 C14 O4 Co1 -178.5(4) . 7_655
C23 C24 O7 C25 3.6(11) 5_756 .
C22 C24 O7 C25 -175.5(7) . .
C26 C25 O7 C24 -173.7(7) . .
C9 C8 S1 O6 155.9(4) . .
C13 C8 S1 O6 -25.6(5) . .
C9 C8 S1 O5 24.4(5) . .
C13 C8 S1 O5 -157.2(4) . .
C9 C8 S1 C5 -89.4(4) . .
C13 C8 S1 C5 89.0(4) . .
C6 C5 S1 O6 16.9(5) . .
C4 C5 S1 O6 -163.8(4) . .
C6 C5 S1 O5 148.6(4) . .
C4 C5 S1 O5 -32.2(5) . .
C6 C5 S1 C8 -98.2(5) . .
C4 C5 S1 C8 81.0(5) . .
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 -0.009 0.000 0.745 451 29 ' '
2 0.000 0.380 0.250 42 6 ' '
3 0.006 0.500 0.503 451 29 ' '
4 0.000 0.619 0.750 42 6 ' '
5 0.500 0.119 0.750 42 6 ' '
6 0.500 0.880 0.250 42 6 ' '
