#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:08:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180530 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/99/7219942.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_7219942
loop_
_publ_author_name
'Peng, Yu'
'Li, Guanghua'
'Hua, Jia'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Syntheses, topological structures and properties of six metal--organic
 frameworks constructed from a flexible tetracarboxylate ligand
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3162
_journal_paper_doi               10.1039/C5CE00078E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C46 H62 Co4 O29 S7'
_chemical_formula_sum            'C46 H62 Co4 O29 S7'
_chemical_formula_weight         1539.10
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2015-02-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 126.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.818(4)
_cell_length_b                   14.704(3)
_cell_length_c                   26.282(5)
_cell_measurement_reflns_used    11196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.12
_cell_volume                     6748(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46716
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
five molcules of disordeded DMSO
;
_refine_diff_density_max         2.796
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.1127
_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)+(0.1683P)²+54.6367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2865
_refine_ls_wR_factor_ref         0.2943
_reflns_number_gt                9314
_reflns_number_total             11196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00078e2.cif
_cod_data_source_block           MOF3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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.

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

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219937--7219942.cif.
;
_cod_original_cell_volume        6748(2)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7219942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.35252(5) 0.35684(7) 0.85780(4) 0.0235(3) Uani 1 1 d
Co4 Co 0.44070(6) 0.34273(7) 0.78265(5) 0.0245(3) Uani 1 1 d
Co2 Co -0.07371(6) 0.31097(7) 0.65916(5) 0.0290(3) Uani 1 1 d
Co3 Co -0.17963(6) 0.32545(7) 0.49178(5) 0.0303(3) Uani 1 1 d
O1 O 0.3870(3) 0.4877(4) 0.8553(3) 0.0353(13) Uani 1 1 d
O2 O 0.4191(4) 0.4733(4) 0.7887(3) 0.0460(16) Uani 1 1 d
O3 O 0.5217(4) 0.7253(4) 0.7420(3) 0.0398(14) Uani 1 1 d
O4 O 0.5269(4) 0.8608(4) 0.7776(3) 0.0370(13) Uani 1 1 d
O5 O 0.5502(3) 0.7013(4) 1.1332(3) 0.0347(13) Uani 1 1 d
O6 O 0.4486(3) 0.6659(5) 1.1274(3) 0.0421(15) Uani 1 1 d
O7 O 0.1850(3) 0.7739(4) 0.9354(3) 0.0345(12) Uani 1 1 d
O8 O 0.1772(3) 0.8114(5) 0.8510(3) 0.0445(15) Uani 1 1 d
O9 O 0.4423(4) 0.8272(4) 0.9147(3) 0.0353(13) Uani 1 1 d
O10 O 0.3330(3) 0.3015(5) 0.7156(3) 0.0434(15) Uani 1 1 d
O11 O 0.2758(3) 0.3366(5) 0.7603(3) 0.0398(14) Uani 1 1 d
O12 O 0.0006(3) 0.2758(6) 0.6402(3) 0.0533(18) Uani 1 1 d
O13 O -0.0709(3) 0.2732(6) 0.5347(3) 0.0500(17) Uani 1 1 d
O14 O -0.0018(4) 0.1684(4) 0.2593(3) 0.0414(15) Uani 1 1 d
O15 O -0.0401(4) 0.3049(4) 0.2222(3) 0.0418(14) Uani 1 1 d
O16 O 0.0821(5) 0.5583(5) 0.3652(3) 0.060(2) Uani 1 1 d
O17 O 0.1357(4) 0.5476(4) 0.4686(3) 0.0449(15) Uani 1 1 d
O18 O 0.1242(3) 0.2029(4) 0.4949(3) 0.0346(12) Uani 1 1 d
C1 C 0.4461(4) 0.7663(5) 0.8777(4) 0.0292(16) Uani 1 1 d
C2 C 0.4264(4) 0.6735(5) 0.8725(4) 0.0277(15) Uani 1 1 d
H2 H 0.4083 0.6505 0.8942 0.100 Uiso 1 1 calc
C3 C 0.4344(4) 0.6176(5) 0.8347(4) 0.0263(15) Uani 1 1 d
C4 C 0.4634(5) 0.6504(6) 0.8035(4) 0.0347(18) Uani 1 1 d
H4 H 0.4696 0.6113 0.7791 0.100 Uiso 1 1 calc
C5 C 0.4827(4) 0.7392(5) 0.8086(4) 0.0297(16) Uani 1 1 d
C6 C 0.4752(4) 0.7979(5) 0.8470(4) 0.0300(16) Uani 1 1 d
H6 H 0.4901 0.8584 0.8516 0.100 Uiso 1 1 calc
C7 C 0.4126(5) 0.5171(5) 0.8260(4) 0.0304(16) Uani 1 1 d
C8 C 0.5129(5) 0.7765(6) 0.7743(4) 0.0340(18) Uani 1 1 d
C9 C 0.4114(5) 0.7961(5) 0.9457(4) 0.0299(16) Uani 1 1 d
C10 C 0.4598(5) 0.7661(5) 1.0074(4) 0.0311(17) Uani 1 1 d
H10 H 0.5125 0.7657 1.0286 0.100 Uiso 1 1 calc
C11 C 0.4290(4) 0.7367(5) 1.0378(4) 0.0281(15) Uani 1 1 d
C12 C 0.3477(4) 0.7442(6) 1.0053(3) 0.0289(16) Uani 1 1 d
H12 H 0.3261 0.7252 1.0251 0.100 Uiso 1 1 calc
C13 C 0.3022(4) 0.7793(5) 0.9452(3) 0.0277(15) Uani 1 1 d
C14 C 0.3337(5) 0.8054(6) 0.9144(4) 0.0356(18) Uani 1 1 d
H14 H 0.3028 0.8287 0.8733 0.100 Uiso 1 1 calc
C15 C 0.4768(4) 0.6996(6) 1.1011(3) 0.0292(16) Uani 1 1 d
C16 C 0.2161(4) 0.7885(5) 0.9079(4) 0.0312(17) Uani 1 1 d
C17 C 0.1263(4) 0.2357(5) 0.5455(3) 0.0286(16) Uani 1 1 d
C18 C 0.1980(5) 0.2576(6) 0.6025(4) 0.0360(18) Uani 1 1 d
H18 H 0.2427 0.2546 0.6056 0.100 Uiso 1 1 calc
C19 C 0.1992(4) 0.2843(6) 0.6545(4) 0.0336(17) Uani 1 1 d
C20 C 0.1343(4) 0.2883(6) 0.6501(3) 0.0314(17) Uani 1 1 d
H20 H 0.1368 0.3067 0.6852 0.100 Uiso 1 1 calc
C21 C 0.0640(5) 0.2652(6) 0.5941(4) 0.0327(17) Uani 1 1 d
C22 C 0.0594(4) 0.2424(6) 0.5408(3) 0.0367(19) Uani 1 1 d
H22 H 0.0120 0.2316 0.5022 0.100 Uiso 1 1 calc
C23 C 0.2754(5) 0.3111(6) 0.7153(4) 0.038(2) Uani 1 1 d
C24 C -0.0085(4) 0.2739(6) 0.5900(4) 0.0346(18) Uani 1 1 d
C25 C 0.1001(4) 0.2639(6) 0.4465(3) 0.0282(16) Uani 1 1 d
C26 C 0.0624(5) 0.2298(6) 0.3852(4) 0.0359(18) Uani 1 1 d
H26 H 0.0539 0.1675 0.3781 0.100 Uiso 1 1 calc
C27 C 0.0375(4) 0.2876(6) 0.3344(3) 0.0299(16) Uani 1 1 d
C28 C 0.0493(5) 0.3797(6) 0.3443(3) 0.0340(18) Uani 1 1 d
H28 H 0.0319 0.4183 0.3101 0.100 Uiso 1 1 calc
C29 C 0.0872(4) 0.4158(5) 0.4052(4) 0.0282(15) Uani 1 1 d
C30 C 0.1122(4) 0.3575(6) 0.4575(3) 0.0286(16) Uani 1 1 d
H30 H 0.1361 0.3811 0.4981 0.100 Uiso 1 1 calc
C31 C -0.0045(5) 0.2530(7) 0.2675(4) 0.0367(19) Uani 1 1 d
C32 C 0.1028(5) 0.5177(6) 0.4138(4) 0.0382(19) Uani 1 1 d
O19 O 0.2596(4) 0.4171(5) 0.8519(4) 0.0703(8) Uani 1 1 d
S1 S 0.20933(18) 0.4885(2) 0.80462(17) 0.0703(8) Uani 1 1 d
C33 C 0.2260(7) 0.5929(8) 0.8392(7) 0.0703(8) Uani 1 1 d
H33A H 0.2776 0.6113 0.8578 0.100 Uiso 1 1 calc
H33B H 0.2186 0.5897 0.8717 0.100 Uiso 1 1 calc
H33C H 0.1910 0.6364 0.8076 0.100 Uiso 1 1 calc
C34 C 0.1207(7) 0.4582(8) 0.7733(7) 0.0703(8) Uani 1 1 d
H34A H 0.1103 0.4001 0.7529 0.100 Uiso 1 1 calc
H34B H 0.0860 0.5027 0.7425 0.100 Uiso 1 1 calc
H34C H 0.1140 0.4542 0.8061 0.100 Uiso 1 1 calc
O20 O -0.2884(5) 0.3828(7) 0.4457(5) 0.0831(10) Uani 1 1 d
S2 S -0.3356(2) 0.4275(3) 0.38407(18) 0.0831(10) Uani 1 1 d
C35 C -0.4246(8) 0.4413(11) 0.3657(7) 0.0831(10) Uani 1 1 d
H35A H -0.4489 0.3830 0.3569 0.100 Uiso 1 1 calc
H35B H -0.4548 0.4795 0.3289 0.100 Uiso 1 1 calc
H35C H -0.4200 0.4690 0.4009 0.100 Uiso 1 1 calc
C36 C -0.3054(8) 0.5384(11) 0.3992(7) 0.0831(10) Uani 1 1 d
H36A H -0.2547 0.5419 0.4106 0.100 Uiso 1 1 calc
H36B H -0.3051 0.5611 0.4336 0.100 Uiso 1 1 calc
H36C H -0.3396 0.5745 0.3619 0.100 Uiso 1 1 calc
O21 O 0.4067(4) 0.3637(5) 0.9574(3) 0.0415(15) Uani 1 1 d
O22 O 0.3312(4) 0.2223(4) 0.8689(4) 0.0488(16) Uani 1 1 d
O23 O -0.1789(4) 0.3706(6) 0.4153(3) 0.0555(18) Uani 1 1 d
O24 O -0.2307(5) 0.2029(5) 0.4420(4) 0.068(2) 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'
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
O11 Co1 O1 97.6(3) . .
O11 Co1 O22 87.4(3) . .
O1 Co1 O22 173.3(3) . .
O11 Co1 O19 86.7(3) . .
O1 Co1 O19 87.7(3) . .
O22 Co1 O19 97.0(3) . .
O11 Co1 O21 164.7(3) . .
O1 Co1 O21 92.9(2) . .
O22 Co1 O21 83.1(3) . .
O19 Co1 O21 82.7(3) . .
O11 Co1 O5 95.2(2) . 3_667
O1 Co1 O5 91.1(2) . 3_667
O22 Co1 O5 84.1(2) . 3_667
O19 Co1 O5 177.9(3) . 3_667
O21 Co1 O5 95.7(2) . 3_667
O2 Co4 O10 98.7(3) . .
O2 Co4 O4 98.0(2) . 2_646
O10 Co4 O4 97.0(3) . 2_646
O2 Co4 O6 97.6(3) . 3_667
O10 Co4 O6 154.5(3) . 3_667
O4 Co4 O6 100.0(2) 2_646 3_667
O2 Co4 O3 159.0(2) . 2_646
O10 Co4 O3 87.2(3) . 2_646
O4 Co4 O3 61.2(2) 2_646 2_646
O6 Co4 O3 84.5(3) 3_667 2_646
O2 Co4 O5 94.9(2) . 3_667
O10 Co4 O5 98.4(2) . 3_667
O4 Co4 O5 158.1(2) 2_646 3_667
O6 Co4 O5 60.6(2) 3_667 3_667
O3 Co4 O5 104.1(2) 2_646 3_667
O2 Co4 C8 129.0(3) . 2_646
O10 Co4 C8 92.2(3) . 2_646
O4 Co4 C8 31.1(3) 2_646 2_646
O6 Co4 C8 92.6(3) 3_667 2_646
O3 Co4 C8 30.1(3) 2_646 2_646
O5 Co4 C8 132.5(2) 3_667 2_646
O16 Co2 O12 95.8(3) 3_566 .
O16 Co2 O8 94.1(3) 3_566 2_546
O12 Co2 O8 157.4(3) . 2_546
O16 Co2 O14 96.7(2) 3_566 4_566
O12 Co2 O14 103.5(3) . 4_566
O8 Co2 O14 95.5(3) 2_546 4_566
O16 Co2 O15 157.1(2) 3_566 4_566
O12 Co2 O15 91.9(3) . 4_566
O8 Co2 O15 86.9(3) 2_546 4_566
O14 Co2 O15 60.5(2) 4_566 4_566
O16 Co2 O7 92.8(3) 3_566 2_546
O12 Co2 O7 99.1(2) . 2_546
O8 Co2 O7 60.0(2) 2_546 2_546
O14 Co2 O7 154.4(2) 4_566 2_546
O15 Co2 O7 107.3(2) 4_566 2_546
O16 Co2 C31 127.5(3) 3_566 4_566
O12 Co2 C31 99.2(3) . 4_566
O8 Co2 C31 90.9(3) 2_546 4_566
O14 Co2 C31 30.9(3) 4_566 4_566
O15 Co2 C31 29.7(3) 4_566 4_566
O7 Co2 C31 133.2(3) 2_546 4_566
O16 Co2 C16 93.7(3) 3_566 2_546
O12 Co2 C16 129.0(3) . 2_546
O8 Co2 C16 29.6(3) 2_546 2_546
O14 Co2 C16 124.8(3) 4_566 2_546
O15 Co2 C16 98.2(3) 4_566 2_546
O7 Co2 C16 30.4(2) 2_546 2_546
C31 Co2 C16 113.7(3) 4_566 2_546
O13 Co3 O17 91.6(3) . 3_566
O13 Co3 O20 177.0(3) . .
O17 Co3 O20 87.1(4) 3_566 .
O13 Co3 O24 91.6(3) . .
O17 Co3 O24 174.0(3) 3_566 .
O20 Co3 O24 89.5(4) . .
O13 Co3 O23 88.6(3) . .
O17 Co3 O23 86.0(3) 3_566 .
O20 Co3 O23 88.6(3) . .
O24 Co3 O23 88.9(3) . .
O13 Co3 O7 92.3(2) . 2_546
O17 Co3 O7 97.3(2) 3_566 2_546
O20 Co3 O7 90.5(3) . 2_546
O24 Co3 O7 87.7(3) . 2_546
O23 Co3 O7 176.5(3) . 2_546
C7 O1 Co1 129.3(5) . .
C7 O2 Co4 134.2(6) . .
C8 O3 Co4 87.9(5) . 2_656
C8 O4 Co4 90.1(4) . 2_656
C15 O5 Co1 144.9(5) . 3_667
C15 O5 Co4 88.8(4) . 3_667
Co1 O5 Co4 106.4(2) 3_667 3_667
C15 O6 Co4 91.7(5) . 3_667
C16 O7 Co3 141.9(5) . 2_556
C16 O7 Co2 85.5(4) . 2_556
Co3 O7 Co2 107.5(2) 2_556 2_556
C16 O8 Co2 93.4(5) . 2_556
C1 O9 C9 117.1(6) . .
C23 O10 Co4 127.6(5) . .
C23 O11 Co1 139.7(6) . .
C24 O12 Co2 129.7(6) . .
C24 O13 Co3 135.8(6) . .
C31 O14 Co2 89.8(5) . 4_565
C31 O15 Co2 88.9(5) . 4_565
C32 O16 Co2 135.0(7) . 3_566
C32 O17 Co3 132.3(6) . 3_566
C25 O18 C17 115.7(6) . .
O9 C1 C6 116.5(7) . .
O9 C1 C2 124.0(7) . .
C6 C1 C2 119.4(7) . .
C3 C2 C1 118.9(7) . .
C2 C3 C4 121.2(7) . .
C2 C3 C7 121.6(6) . .
C4 C3 C7 117.3(7) . .
C5 C4 C3 120.2(8) . .
C4 C5 C6 119.8(7) . .
C4 C5 C8 121.0(7) . .
C6 C5 C8 119.2(7) . .
C1 C6 C5 120.5(7) . .
O2 C7 O1 126.8(7) . .
O2 C7 C3 116.4(6) . .
O1 C7 C3 116.7(6) . .
O3 C8 O4 120.8(7) . .
O3 C8 C5 119.8(8) . .
O4 C8 C5 119.4(7) . .
O3 C8 Co4 62.0(4) . 2_656
O4 C8 Co4 58.8(4) . 2_656
C5 C8 Co4 177.8(7) . 2_656
C10 C9 C14 122.5(7) . .
C10 C9 O9 119.4(7) . .
C14 C9 O9 117.8(7) . .
C9 C10 C11 119.1(7) . .
C10 C11 C15 121.2(7) . .
C10 C11 C12 119.0(7) . .
C15 C11 C12 119.8(7) . .
C13 C12 C11 119.8(7) . .
C12 C13 C14 120.4(7) . .
C12 C13 C16 122.7(7) . .
C14 C13 C16 116.8(7) . .
C9 C14 C13 119.0(8) . .
O6 C15 O5 118.1(7) . .
O6 C15 C11 121.6(7) . .
O5 C15 C11 120.3(7) . .
O8 C16 O7 121.1(7) . .
O8 C16 C13 119.3(7) . .
O7 C16 C13 119.6(7) . .
O8 C16 Co2 57.0(4) . 2_556
O7 C16 Co2 64.1(4) . 2_556
C13 C16 Co2 176.0(6) . 2_556
O18 C17 C22 120.6(7) . .
O18 C17 C18 118.5(7) . .
C22 C17 C18 120.9(7) . .
C19 C18 C17 117.4(7) . .
C20 C19 C18 121.4(7) . .
C20 C19 C23 120.7(7) . .
C18 C19 C23 117.9(7) . .
C19 C20 C21 121.0(7) . .
C22 C21 C20 119.7(7) . .
C22 C21 C24 120.5(7) . .
C20 C21 C24 119.6(7) . .
C21 C22 C17 119.5(7) . .
O11 C23 O10 126.4(8) . .
O11 C23 C19 117.6(8) . .
O10 C23 C19 115.9(7) . .
O12 C24 O13 128.0(8) . .
O12 C24 C21 116.0(7) . .
O13 C24 C21 115.9(8) . .
O18 C25 C26 117.9(7) . .
O18 C25 C30 122.0(6) . .
C26 C25 C30 120.1(7) . .
C27 C26 C25 120.7(8) . .
C28 C27 C26 120.0(7) . .
C28 C27 C31 118.0(7) . .
C26 C27 C31 122.0(8) . .
C27 C28 C29 120.5(7) . .
C28 C29 C30 120.0(7) . .
C28 C29 C32 118.1(7) . .
C30 C29 C32 121.8(7) . .
C25 C30 C29 118.6(7) . .
O15 C31 O14 120.8(7) . .
O15 C31 C27 120.9(8) . .
O14 C31 C27 118.3(8) . .
O15 C31 Co2 61.5(4) . 4_565
O14 C31 Co2 59.3(4) . 4_565
C27 C31 Co2 177.4(7) . 4_565
O16 C32 O17 129.3(9) . .
O16 C32 C29 114.5(8) . .
O17 C32 C29 116.2(7) . .
S1 O19 Co1 123.2(6) . .
O19 S1 C34 106.5(6) . .
O19 S1 C33 112.0(6) . .
C34 S1 C33 108.6(6) . .
S2 O20 Co3 128.9(6) . .
O20 S2 C35 107.1(6) . .
O20 S2 C36 104.8(7) . .
C35 S2 C36 99.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O11 2.078(6) .
Co1 O1 2.081(6) .
Co1 O22 2.092(6) .
Co1 O19 2.131(8) .
Co1 O21 2.134(6) .
Co1 O5 2.164(5) 3_667
Co4 O2 2.005(6) .
Co4 O10 2.007(6) .
Co4 O4 2.101(5) 2_646
Co4 O6 2.143(6) 3_667
Co4 O3 2.170(6) 2_646
Co4 O5 2.197(6) 3_667
Co4 C8 2.457(7) 2_646
Co2 O16 1.999(7) 3_566
Co2 O12 2.028(6) .
Co2 O8 2.109(6) 2_546
Co2 O14 2.127(6) 4_566
Co2 O15 2.174(6) 4_566
Co2 O7 2.265(6) 2_546
Co2 C31 2.474(8) 4_566
Co2 C16 2.511(8) 2_546
Co3 O13 2.069(6) .
Co3 O17 2.072(6) 3_566
Co3 O20 2.089(9) .
Co3 O24 2.109(8) .
Co3 O23 2.125(6) .
Co3 O7 2.126(6) 2_546
O1 C7 1.267(9) .
O2 C7 1.251(10) .
O3 C8 1.233(10) .
O3 Co4 2.170(6) 2_656
O4 C8 1.268(11) .
O4 Co4 2.101(5) 2_656
O5 C15 1.287(10) .
O5 Co1 2.164(5) 3_667
O5 Co4 2.197(6) 3_667
O6 C15 1.268(9) .
O6 Co4 2.143(6) 3_667
O7 C16 1.272(10) .
O7 Co3 2.126(6) 2_556
O7 Co2 2.265(6) 2_556
O8 C16 1.244(10) .
O8 Co2 2.109(6) 2_556
O9 C1 1.361(9) .
O9 C9 1.409(9) .
O10 C23 1.260(11) .
O11 C23 1.234(10) .
O12 C24 1.211(11) .
O13 C24 1.263(10) .
O14 C31 1.269(11) .
O14 Co2 2.127(6) 4_565
O15 C31 1.224(11) .
O15 Co2 2.174(6) 4_565
O16 C32 1.226(11) .
O16 Co2 1.999(7) 3_566
O17 C32 1.241(10) .
O17 Co3 2.072(6) 3_566
O18 C25 1.377(9) .
O18 C17 1.388(9) .
C1 C6 1.372(11) .
C1 C2 1.412(11) .
C2 C3 1.378(11) .
C3 C4 1.389(10) .
C3 C7 1.528(10) .
C4 C5 1.353(12) .
C5 C6 1.411(11) .
C5 C8 1.502(10) .
C8 Co4 2.457(7) 2_656
C9 C10 1.374(12) .
C9 C14 1.377(12) .
C10 C11 1.386(11) .
C11 C15 1.439(11) .
C11 C12 1.440(10) .
C12 C13 1.367(11) .
C13 C14 1.394(12) .
C13 C16 1.516(10) .
C16 Co2 2.510(8) 2_556
C17 C22 1.394(12) .
C17 C18 1.409(11) .
C18 C19 1.406(11) .
C19 C20 1.352(12) .
C19 C23 1.512(11) .
C20 C21 1.389(11) .
C21 C22 1.383(11) .
C21 C24 1.526(11) .
C25 C26 1.393(10) .
C25 C30 1.398(12) .
C26 C27 1.389(12) .
C27 C28 1.374(12) .
C27 C31 1.501(10) .
C28 C29 1.393(11) .
C29 C30 1.422(11) .
C29 C32 1.523(12) .
C31 Co2 2.474(8) 4_565
O19 S1 1.487(8) .
S1 C34 1.646(13) .
S1 C33 1.710(13) .
O20 S2 1.455(9) .
S2 C35 1.708(14) .
S2 C36 1.714(17) .
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 0.001 -0.033 0.012 3281 1031 ' '
