#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/91/7019137.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_7019137
loop_
_publ_author_name
'Liu, Zhong-Yi'
'Yang, En-Cui'
'Li, Li-Ly'
'Zhao, Xiao-Jun'
_publ_section_title
;
 A reversible SCSC transformation from a blue metamagnetic framework to a
 pink antiferromagnetic ordering layer exhibiting concomitant
 solvatochromic and solvatomagnetic effects.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6827
_journal_page_last               6832
_journal_paper_doi               10.1039/c2dt30245d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C11 H17.5 Co3 N5 O12.25 S'
_chemical_formula_weight         624.65
_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
;
2012-02-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.302(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.956(5)
_cell_length_b                   8.0173(13)
_cell_length_c                   20.629(4)
_cell_measurement_reflns_used    5113
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.79
_cell_volume                     4187.7(13)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10204
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.7352
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
The unit cell contains eight water molecules which have been treated as a
diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.

;
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0315
_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)+(0.0452P)²+13.7933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                3096
_reflns_number_total             3677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30245d.txt
_cod_data_source_block           101214a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4187.6(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C11 H17.50 Co3 N5 O12.25 S'
_cod_database_code               7019137
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.114584(17) 1.03064(6) 1.10240(3) 0.01760(14) Uani 1 1 d . . .
Co2 Co 0.014198(17) 0.80783(6) 1.00646(3) 0.01688(14) Uani 1 1 d . . .
Co3 Co 0.132159(18) 0.75058(6) 1.01317(3) 0.01948(15) Uani 1 1 d . . .
S1 S 0.09588(4) 0.72372(14) 0.83746(6) 0.0278(2) Uani 1 1 d . . .
O1 O 0.06200(9) 0.3349(3) 0.60778(14) 0.0210(6) Uani 1 1 d . . .
O2 O 0.13932(10) 0.2216(3) 0.64189(16) 0.0281(7) Uani 1 1 d . . .
O3 O 0.30468(9) 0.4633(3) 0.86615(16) 0.0267(6) Uani 1 1 d . . .
O4 O 0.29357(9) 0.6906(4) 0.91945(16) 0.0304(7) Uani 1 1 d . . .
O5 O 0.07726(13) 0.8577(4) 0.78245(19) 0.0460(8) Uani 1 1 d . . .
O6 O 0.13315(11) 0.7838(4) 0.91590(16) 0.0339(7) Uani 1 1 d . . .
O7 O 0.05489(11) 0.6223(5) 0.83232(18) 0.0434(8) Uani 1 1 d . . .
O8 O 0.07729(9) 0.9035(3) 0.99661(14) 0.0180(5) Uani 1 1 d . . .
H8' H 0.0653 0.9771 0.9524 0.022 Uiso 1 1 calc R . .
O9 O 0.03664(9) 1.0215(3) 1.07693(14) 0.0204(6) Uani 1 1 d . . .
H9 H 0.0332 1.0120 1.1214 0.024 Uiso 1 1 calc R . .
O10 O 0.14180(12) 1.0858(5) 1.21737(17) 0.0473(9) Uani 1 1 d D . .
H10 H 0.1236 1.1583 1.2233 0.071 Uiso 1 1 d RD . .
O11 O 0.0202(3) 0.0528(6) 0.8472(3) 0.0798(19) Uani 0.821(7) 1 d P A 1
O11' O 0.0527(12) 0.206(3) 0.8449(13) 0.0798(19) Uani 0.179(7) 1 d P A 2
O12 O 0.0000 0.313(2) 0.7500 0.136(7) Uani 0.50 2 d SP . .
N1 N 0.05155(11) 0.3220(4) 1.00395(17) 0.0180(6) Uani 1 1 d . . .
N2 N 0.10325(11) 0.2642(4) 1.05626(18) 0.0210(7) Uani 1 1 d . . .
N3 N 0.10835(11) 0.5180(4) 1.01555(18) 0.0192(7) Uani 1 1 d . . .
N4 N 0.18867(12) 0.3820(4) 1.1054(2) 0.0381(10) Uani 1 1 d . . .
H4A H 0.2046 0.2973 1.1342 0.046 Uiso 1 1 calc R . .
H4B H 0.2067 0.4652 1.1050 0.046 Uiso 1 1 calc R . .
N5 N 0.01650(11) 0.5835(4) 0.93721(17) 0.0195(7) Uani 1 1 d . . .
H5A H -0.0146 0.5293 0.9148 0.023 Uiso 1 1 calc R . .
H5B H 0.0207 0.6219 0.8998 0.023 Uiso 1 1 calc R . .
C1 C 0.13488(13) 0.3846(4) 1.0603(2) 0.0213(8) Uani 1 1 d . . .
C2 C 0.05717(13) 0.4717(4) 0.9829(2) 0.0162(7) Uani 1 1 d . . .
C3 C 0.13808(13) 0.4224(5) 0.7244(2) 0.0200(8) Uani 1 1 d . . .
C4 C 0.19296(14) 0.4384(5) 0.7665(2) 0.0210(8) Uani 1 1 d . . .
H4 H 0.2128 0.3831 0.7507 0.025 Uiso 1 1 calc R . .
C5 C 0.21799(13) 0.5373(5) 0.8322(2) 0.0207(8) Uani 1 1 d . . .
C6 C 0.18887(14) 0.6178(5) 0.8566(2) 0.0224(8) Uani 1 1 d . . .
H6 H 0.2056 0.6832 0.9006 0.027 Uiso 1 1 calc R . .
C7 C 0.13430(14) 0.6003(5) 0.8148(2) 0.0229(8) Uani 1 1 d . . .
C8 C 0.10896(14) 0.5032(5) 0.7488(2) 0.0222(8) Uani 1 1 d . . .
H8 H 0.0724 0.4927 0.7211 0.027 Uiso 1 1 calc R . .
C9 C 0.11091(13) 0.3179(4) 0.6530(2) 0.0193(8) Uani 1 1 d . . .
C10 C 0.27676(13) 0.5640(5) 0.8758(2) 0.0217(8) Uani 1 1 d . . .
C11 C 0.1876(3) 1.0173(9) 1.2815(4) 0.080(2) Uani 1 1 d . . .
H11A H 0.2005 0.9276 1.2650 0.119 Uiso 1 1 calc R . .
H11B H 0.1792 0.9757 1.3174 0.119 Uiso 1 1 calc R . .
H11C H 0.2143 1.1020 1.3056 0.119 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'
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
N2 Co1 O10 101.57(14) 1_565 .
N2 Co1 O9 91.68(11) 1_565 .
O10 Co1 O9 89.92(12) . .
N2 Co1 O8 95.54(11) 1_565 .
O10 Co1 O8 160.25(13) . .
O9 Co1 O8 79.69(9) . .
N2 Co1 O3 90.00(11) 1_565 7_567
O10 Co1 O3 87.66(12) . 7_567
O9 Co1 O3 177.29(11) . 7_567
O8 Co1 O3 102.26(10) . 7_567
N2 Co1 O2 166.37(12) 1_565 6_566
O10 Co1 O2 85.59(12) . 6_566
O9 Co1 O2 99.98(10) . 6_566
O8 Co1 O2 79.80(10) . 6_566
O3 Co1 O2 78.62(10) 7_567 6_566
O9 Co2 O9 81.90(10) 5_577 .
O9 Co2 O1 166.95(11) 5_577 6_566
O9 Co2 O1 87.74(10) . 6_566
O9 Co2 N1 90.51(10) 5_577 5_567
O9 Co2 N1 113.72(11) . 5_567
O1 Co2 N1 86.39(10) 6_566 5_567
O9 Co2 O8 88.82(10) 5_577 .
O9 Co2 O8 78.62(10) . .
O1 Co2 O8 96.93(9) 6_566 .
N1 Co2 O8 167.42(11) 5_567 .
O9 Co2 N5 104.44(10) 5_577 .
O9 Co2 N5 161.74(10) . .
O1 Co2 N5 87.83(10) 6_566 .
N1 Co2 N5 83.65(11) 5_567 .
O8 Co2 N5 84.35(10) . .
O8 Co3 O4 120.82(11) . 7_567
O8 Co3 N3 108.34(11) . .
O4 Co3 N3 119.51(12) 7_567 .
O8 Co3 O6 101.65(12) . .
O4 Co3 O6 93.37(12) 7_567 .
N3 Co3 O6 109.72(13) . .
O7 S1 O5 114.2(2) . .
O7 S1 O6 112.64(19) . .
O5 S1 O6 111.7(2) . .
O7 S1 C7 108.55(19) . .
O5 S1 C7 104.04(19) . .
O6 S1 C7 104.86(17) . .
C9 O1 Co2 125.2(2) . 6_565
C9 O2 Co1 121.0(2) . 6_565
C10 O3 Co1 132.7(2) . 7_567
C10 O4 Co3 124.6(2) . 7_567
S1 O6 Co3 129.61(18) . .
Co3 O8 Co1 101.18(10) . .
Co3 O8 Co2 117.76(12) . .
Co1 O8 Co2 94.65(10) . .
Co3 O8 H8' 113.6 . .
Co1 O8 H8' 113.6 . .
Co2 O8 H8' 113.6 . .
Co2 O9 Co1 114.04(12) 5_577 .
Co2 O9 Co2 98.10(10) 5_577 .
Co1 O9 Co2 95.90(10) . .
Co2 O9 H9 115.3 5_577 .
Co1 O9 H9 115.3 . .
Co2 O9 H9 115.3 . .
C11 O10 Co1 124.9(4) . .
C11 O10 H10 120.6 . .
Co1 O10 H10 114.5 . .
C2 N1 N2 105.7(3) . .
C2 N1 Co2 133.2(2) . 5_567
N2 N1 Co2 119.6(2) . 5_567
C1 N2 N1 105.3(3) . .
C1 N2 Co1 134.7(2) . 1_545
N1 N2 Co1 119.9(2) . 1_545
C2 N3 C1 102.6(3) . .
C2 N3 Co3 124.4(2) . .
C1 N3 Co3 131.5(2) . .
C1 N4 H4A 120.0 . .
C1 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C2 N5 Co2 112.6(2) . .
C2 N5 H5A 109.1 . .
Co2 N5 H5A 109.1 . .
C2 N5 H5B 109.1 . .
Co2 N5 H5B 109.1 . .
H5A N5 H5B 107.8 . .
N2 C1 N3 113.1(3) . .
N2 C1 N4 125.2(3) . .
N3 C1 N4 121.6(3) . .
N1 C2 N3 113.3(3) . .
N1 C2 N5 126.1(3) . .
N3 C2 N5 120.4(3) . .
C8 C3 C4 119.6(3) . .
C8 C3 C9 120.2(3) . .
C4 C3 C9 120.2(3) . .
C5 C4 C3 120.0(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.3(3) . .
C6 C5 C10 118.8(3) . .
C4 C5 C10 120.8(3) . .
C5 C6 C7 119.4(3) . .
C5 C6 H6 120.3 . .
C7 C6 H6 120.3 . .
C6 C7 C8 120.7(4) . .
C6 C7 S1 119.9(3) . .
C8 C7 S1 118.9(3) . .
C3 C8 C7 120.0(3) . .
C3 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
O1 C9 O2 124.5(3) . .
O1 C9 C3 118.3(3) . .
O2 C9 C3 117.2(3) . .
O3 C10 O4 125.7(3) . .
O3 C10 C5 118.7(3) . .
O4 C10 C5 115.6(3) . .
O10 C11 H11A 109.5 . .
O10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.045(3) 1_565
Co1 O10 2.102(3) .
Co1 O9 2.103(2) .
Co1 O8 2.108(3) .
Co1 O3 2.144(3) 7_567
Co1 O2 2.158(3) 6_566
Co2 O9 2.086(2) 5_577
Co2 O9 2.111(3) .
Co2 O1 2.128(2) 6_566
Co2 N1 2.135(3) 5_567
Co2 O8 2.148(2) .
Co2 N5 2.321(3) .
Co3 O8 1.929(2) .
Co3 O4 1.949(2) 7_567
Co3 N3 2.007(3) .
Co3 O6 2.040(3) .
S1 O7 1.429(3) .
S1 O5 1.441(3) .
S1 O6 1.472(3) .
S1 C7 1.760(4) .
O1 C9 1.255(4) .
O1 Co2 2.128(2) 6_565
O2 C9 1.257(4) .
O2 Co1 2.158(3) 6_565
O3 C10 1.253(5) .
O3 Co1 2.144(3) 7_567
O4 C10 1.269(5) .
O4 Co3 1.949(2) 7_567
O8 H8' 0.9800 .
O9 Co2 2.086(2) 5_577
O9 H9 0.9800 .
O10 C11 1.412(7) .
O10 H10 0.8500 .
N1 C2 1.317(5) .
N1 N2 1.411(4) .
N1 Co2 2.135(3) 5_567
N2 C1 1.324(5) .
N2 Co1 2.045(3) 1_545
N3 C2 1.356(4) .
N3 C1 1.358(5) .
N4 C1 1.364(5) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
N5 C2 1.396(4) .
N5 H5A 0.9000 .
N5 H5B 0.9000 .
C3 C8 1.380(5) .
C3 C4 1.396(5) .
C3 C9 1.501(5) .
C4 C5 1.394(5) .
C4 H4 0.9300 .
C5 C6 1.378(5) .
C5 C10 1.504(5) .
C6 C7 1.389(5) .
C6 H6 0.9300 .
C7 C8 1.390(5) .
C8 H8 0.9300 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
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
O7 S1 O6 Co3 -2.8(3) . .
O5 S1 O6 Co3 127.3(2) . .
C7 S1 O6 Co3 -120.7(2) . .
O8 Co3 O6 S1 -75.5(3) . .
O4 Co3 O6 S1 162.1(2) 7_567 .
N3 Co3 O6 S1 39.1(3) . .
O4 Co3 O8 Co1 -30.47(16) 7_567 .
N3 Co3 O8 Co1 112.86(12) . .
O6 Co3 O8 Co1 -131.60(11) . .
O4 Co3 O8 Co2 -131.86(14) 7_567 .
N3 Co3 O8 Co2 11.47(17) . .
O6 Co3 O8 Co2 127.01(13) . .
N2 Co1 O8 Co3 124.96(12) 1_565 .
O10 Co1 O8 Co3 -85.0(3) . .
O9 Co1 O8 Co3 -144.33(12) . .
O3 Co1 O8 Co3 33.75(12) 7_567 .
O2 Co1 O8 Co3 -42.11(11) 6_566 .
N2 Co1 O8 Co2 -115.53(11) 1_565 .
O10 Co1 O8 Co2 34.5(3) . .
O9 Co1 O8 Co2 -24.83(9) . .
O3 Co1 O8 Co2 153.26(9) 7_567 .
O2 Co1 O8 Co2 77.40(10) 6_566 .
O9 Co2 O8 Co3 -147.98(14) 5_577 .
O9 Co2 O8 Co3 130.05(14) . .
O1 Co2 O8 Co3 43.77(14) 6_566 .
N1 Co2 O8 Co3 -60.9(5) 5_567 .
N5 Co2 O8 Co3 -43.34(13) . .
O9 Co2 O8 Co1 106.79(10) 5_577 .
O9 Co2 O8 Co1 24.82(9) . .
O1 Co2 O8 Co1 -61.46(10) 6_566 .
N1 Co2 O8 Co1 -166.2(4) 5_567 .
N5 Co2 O8 Co1 -148.57(10) . .
N2 Co1 O9 Co2 19.06(14) 1_565 5_577
O10 Co1 O9 Co2 120.63(15) . 5_577
O8 Co1 O9 Co2 -76.27(13) . 5_577
O3 Co1 O9 Co2 147(2) 7_567 5_577
O2 Co1 O9 Co2 -153.86(13) 6_566 5_577
N2 Co1 O9 Co2 120.67(12) 1_565 .
O10 Co1 O9 Co2 -137.76(13) . .
O8 Co1 O9 Co2 25.34(9) . .
O3 Co1 O9 Co2 -111(2) 7_567 .
O2 Co1 O9 Co2 -52.25(12) 6_566 .
O9 Co2 O9 Co2 0.0 5_577 5_577
O1 Co2 O9 Co2 -172.04(11) 6_566 5_577
N1 Co2 O9 Co2 -86.98(12) 5_567 5_577
O8 Co2 O9 Co2 90.42(11) . 5_577
N5 Co2 O9 Co2 111.9(3) . 5_577
O9 Co2 O9 Co1 -115.36(14) 5_577 .
O1 Co2 O9 Co1 72.60(10) 6_566 .
N1 Co2 O9 Co1 157.66(10) 5_567 .
O8 Co2 O9 Co1 -24.94(9) . .
N5 Co2 O9 Co1 -3.5(4) . .
N2 Co1 O10 C11 -129.7(5) 1_565 .
O9 Co1 O10 C11 138.6(5) . .
O8 Co1 O10 C11 80.8(6) . .
O3 Co1 O10 C11 -40.2(5) 7_567 .
O2 Co1 O10 C11 38.6(5) 6_566 .
C2 N1 N2 C1 -1.1(4) . .
Co2 N1 N2 C1 -168.6(2) 5_567 .
C2 N1 N2 Co1 -178.1(2) . 1_545
Co2 N1 N2 Co1 14.4(4) 5_567 1_545
O8 Co3 N3 C2 22.8(3) . .
O4 Co3 N3 C2 166.7(3) 7_567 .
O6 Co3 N3 C2 -87.3(3) . .
O8 Co3 N3 C1 -140.2(3) . .
O4 Co3 N3 C1 3.7(4) 7_567 .
O6 Co3 N3 C1 109.6(3) . .
O9 Co2 N5 C2 167.1(2) 5_577 .
O9 Co2 N5 C2 58.6(4) . .
O1 Co2 N5 C2 -17.4(2) 6_566 .
N1 Co2 N5 C2 -104.0(2) 5_567 .
O8 Co2 N5 C2 79.8(2) . .
N1 N2 C1 N3 0.6(4) . .
Co1 N2 C1 N3 176.9(3) 1_545 .
N1 N2 C1 N4 179.0(4) . .
Co1 N2 C1 N4 -4.6(6) 1_545 .
C2 N3 C1 N2 0.1(4) . .
Co3 N3 C1 N2 165.8(3) . .
C2 N3 C1 N4 -178.4(4) . .
Co3 N3 C1 N4 -12.7(6) . .
N2 N1 C2 N3 1.2(4) . .
Co2 N1 C2 N3 166.3(3) 5_567 .
N2 N1 C2 N5 -173.4(3) . .
Co2 N1 C2 N5 -8.4(6) 5_567 .
C1 N3 C2 N1 -0.8(4) . .
Co3 N3 C2 N1 -167.9(2) . .
C1 N3 C2 N5 174.2(3) . .
Co3 N3 C2 N5 7.1(5) . .
Co2 N5 C2 N1 107.6(4) . .
Co2 N5 C2 N3 -66.7(4) . .
C8 C3 C4 C5 -0.8(6) . .
C9 C3 C4 C5 179.1(4) . .
C3 C4 C5 C6 0.9(6) . .
C3 C4 C5 C10 -176.5(3) . .
C4 C5 C6 C7 -0.4(6) . .
C10 C5 C6 C7 177.1(3) . .
C5 C6 C7 C8 -0.2(6) . .
C5 C6 C7 S1 -171.4(3) . .
O7 S1 C7 C6 -139.5(3) . .
O5 S1 C7 C6 98.5(4) . .
O6 S1 C7 C6 -18.9(4) . .
O7 S1 C7 C8 49.1(4) . .
O5 S1 C7 C8 -72.9(4) . .
O6 S1 C7 C8 169.7(3) . .
C4 C3 C8 C7 0.2(6) . .
C9 C3 C8 C7 -179.7(4) . .
C6 C7 C8 C3 0.3(6) . .
S1 C7 C8 C3 171.6(3) . .
Co2 O1 C9 O2 5.2(5) 6_565 .
Co2 O1 C9 C3 -176.5(2) 6_565 .
Co1 O2 C9 O1 -45.0(5) 6_565 .
Co1 O2 C9 C3 136.7(3) 6_565 .
C8 C3 C9 O1 15.4(5) . .
C4 C3 C9 O1 -164.5(4) . .
C8 C3 C9 O2 -166.1(4) . .
C4 C3 C9 O2 13.9(5) . .
Co1 O3 C10 O4 -11.8(6) 7_567 .
Co1 O3 C10 C5 167.4(3) 7_567 .
Co3 O4 C10 O3 -4.2(6) 7_567 .
Co3 O4 C10 C5 176.6(3) 7_567 .
C6 C5 C10 O3 163.0(4) . .
C4 C5 C10 O3 -19.5(6) . .
C6 C5 C10 O4 -17.7(5) . .
C4 C5 C10 O4 159.8(4) . .
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 0.250 -0.250 0.500 119 23 ' '
2 0.250 0.250 1.000 119 23 ' '
3 0.750 -0.250 0.000 119 23 ' '
4 0.750 0.250 0.500 119 23 ' '
