#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:32:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180477 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/46/7214649.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_7214649
loop_
_publ_author_name
'Liu, Mei'
'Liao, Wuping'
_publ_section_title
;
 Bridging calixarene-based {Co4} units into a square or belt with aromatic
 dicarboxylic acids
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              5727
_journal_paper_doi               10.1039/c2ce25692d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C232 H248 Cl4 Co16 N12 O48 S16'
_chemical_formula_sum            'C232 H248 Cl4 Co16 N12 O48 S16'
_chemical_formula_weight         5570.06
_chemical_name_common            '((CH3)4N)4 ((Co4Cl(C40H44O4S4))4 (C7NH3O4)8'
_chemical_name_systematic
;
?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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            2
_cell_length_a                   30.1467(13)
_cell_length_b                   30.1467(13)
_cell_length_c                   21.2135(13)
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.24
_cell_volume                     19279.3(17)
_computing_cell_refinement       'Bruker SAINT'
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω 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  0.1314
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83385
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5384
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         5190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0509
_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)+(0.0709P)²+2.1111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                3894
_reflns_number_total             5190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25692d.txt
_cod_data_source_block           CIAC-202
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'I 4/m m m '
_cod_database_code               7214649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'y+1/2, x+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
Co1 Co 0.22899(2) 0.122346(19) 0.5000 0.02184(17) Uani 1 2 d S
Co2 Co 0.177278(13) 0.177278(13) 0.39209(3) 0.02092(17) Uani 1 2 d S
S1 S 0.22381(3) 0.22381(3) 0.32018(5) 0.0234(3) Uani 1 2 d S
S2 S 0.31355(4) 0.12869(4) 0.5000 0.0259(3) Uani 1 2 d S
Cl1 Cl 0.14558(3) 0.14558(3) 0.5000 0.0230(3) Uani 1 4 d S
O1 O 0.23560(6) 0.16859(7) 0.43381(9) 0.0228(5) Uani 1 1 d .
O2 O 0.18197(7) 0.11530(7) 0.35534(10) 0.0254(5) Uani 1 1 d .
O3 O 0.21609(7) 0.07623(7) 0.43236(9) 0.0255(5) Uani 1 1 d .
N1 N 0.19635(12) 0.0000 0.37336(16) 0.0228(8) Uani 1 2 d S
C1 C 0.27360(10) 0.18042(9) 0.40891(14) 0.0213(7) Uani 1 1 d .
C2 C 0.27541(10) 0.20797(11) 0.35581(15) 0.0257(7) Uani 1 1 d .
C3 C 0.31566(11) 0.21844(12) 0.32692(19) 0.0409(9) Uani 1 1 d .
H3 H 0.3159 0.2372 0.2909 0.049 Uiso 1 1 calc R
C4 C 0.35522(12) 0.20196(15) 0.3499(2) 0.0532(12) Uani 1 1 d .
C5 C 0.35403(11) 0.17559(13) 0.40470(17) 0.0413(9) Uani 1 1 d .
H5 H 0.3810 0.1645 0.4218 0.050 Uiso 1 1 calc R
C6 C 0.31444(10) 0.16549(10) 0.43412(15) 0.0267(7) Uani 1 1 d .
C7 C 0.40029(14) 0.2117(2) 0.3172(2) 0.0767(17) Uani 1 1 d .
C8 C 0.39383(15) 0.23066(19) 0.2523(3) 0.094(2) Uani 1 1 d .
H8A H 0.3865 0.2622 0.2556 0.140 Uiso 1 1 calc R
H8B H 0.3696 0.2150 0.2311 0.140 Uiso 1 1 calc R
H8C H 0.4212 0.2272 0.2279 0.140 Uiso 1 1 calc R
C9 C 0.4281(2) 0.2381(3) 0.3586(4) 0.126(3) Uani 1 1 d .
H9A H 0.4568 0.2434 0.3382 0.189 Uiso 1 1 calc R
H9B H 0.4327 0.2222 0.3983 0.189 Uiso 1 1 calc R
H9C H 0.4136 0.2665 0.3671 0.189 Uiso 1 1 calc R
C10 C 0.42520(19) 0.1652(3) 0.3061(3) 0.137(3) Uani 1 1 d .
H10A H 0.4504 0.1697 0.2776 0.205 Uiso 1 1 calc R
H10B H 0.4045 0.1439 0.2873 0.205 Uiso 1 1 calc R
H10C H 0.4359 0.1538 0.3465 0.205 Uiso 1 1 calc R
C11 C 0.19574(10) 0.08017(10) 0.38012(14) 0.0246(7) Uani 1 1 d .
C12 C 0.18666(10) 0.03797(10) 0.34432(15) 0.0258(7) Uani 1 1 d .
C13 C 0.16766(14) 0.03982(12) 0.28480(18) 0.0443(10) Uani 1 1 d .
H13 H 0.1616 0.0675 0.2651 0.053 Uiso 1 1 calc R
C14 C 0.1577(2) 0.0000 0.2549(3) 0.0529(17) Uani 1 2 d S
H14 H 0.1442 0.0000 0.2144 0.063 Uiso 1 2 calc SR
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'
Cl Cl 0.1484 0.1585 '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'
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'
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 Co1 O1 89.83(12) 19_556 .
O1 Co1 O3 90.02(8) 19_556 19_556
O1 Co1 O3 174.70(9) . 19_556
O1 Co1 O3 174.70(9) 19_556 .
O1 Co1 O3 90.02(8) . .
O3 Co1 O3 89.64(11) 19_556 .
O1 Co1 S2 81.23(6) 19_556 .
O1 Co1 S2 81.23(6) . .
O3 Co1 S2 103.98(7) 19_556 .
O3 Co1 S2 103.98(7) . .
O1 Co1 Cl1 84.75(6) 19_556 .
O1 Co1 Cl1 84.75(6) . .
O3 Co1 Cl1 89.96(7) 19_556 .
O3 Co1 Cl1 89.96(7) . .
S2 Co1 Cl1 160.15(5) . .
O1 Co2 O1 92.01(12) 24 .
O1 Co2 O2 174.59(9) 24 .
O1 Co2 O2 89.31(8) . .
O1 Co2 O2 89.31(8) 24 24
O1 Co2 O2 174.59(9) . 24
O2 Co2 O2 88.90(12) . 24
O1 Co2 S1 81.33(6) 24 .
O1 Co2 S1 81.33(6) . .
O2 Co2 S1 104.05(6) . .
O2 Co2 S1 104.05(6) 24 .
O1 Co2 Cl1 83.52(6) 24 .
O1 Co2 Cl1 83.52(6) . .
O2 Co2 Cl1 91.42(6) . .
O2 Co2 Cl1 91.43(6) 24 .
S1 Co2 Cl1 158.12(5) . .
C2 S1 C2 106.5(2) 24 .
C2 S1 Co2 94.60(11) 24 .
C2 S1 Co2 94.59(11) . .
C6 S2 C6 103.1(2) 19_556 .
C6 S2 Co1 93.52(11) 19_556 .
C6 S2 Co1 93.52(11) . .
Co1 Cl1 Co1 121.13(6) . 6_556
Co1 Cl1 Co2 75.53(3) . 19_556
Co1 Cl1 Co2 75.53(3) 6_556 19_556
Co1 Cl1 Co2 75.53(3) . .
Co1 Cl1 Co2 75.53(3) 6_556 .
Co2 Cl1 Co2 118.89(6) 19_556 .
C1 O1 Co2 123.93(18) . .
C1 O1 Co1 124.26(18) . .
Co2 O1 Co1 108.56(10) . .
C11 O2 Co2 129.8(2) . .
C11 O3 Co1 130.0(2) . .
C12 N1 C12 118.4(4) 23 .
O1 C1 C2 121.3(3) . .
O1 C1 C6 121.4(3) . .
C2 C1 C6 117.3(3) . .
C3 C2 C1 121.4(3) . .
C3 C2 S1 120.6(2) . .
C1 C2 S1 117.6(2) . .
C4 C3 C2 121.0(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 118.2(3) . .
C3 C4 C7 122.0(4) . .
C5 C4 C7 119.8(3) . .
C6 C5 C4 121.3(3) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C1 120.7(3) . .
C5 C6 S2 120.3(2) . .
C1 C6 S2 118.7(2) . .
C9 C7 C8 114.8(5) . .
C9 C7 C4 109.8(5) . .
C8 C7 C4 111.5(4) . .
C9 C7 C10 107.3(5) . .
C8 C7 C10 104.9(5) . .
C4 C7 C10 108.1(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 O3 127.2(3) . .
O2 C11 C12 116.2(3) . .
O3 C11 C12 116.6(3) . .
N1 C12 C13 123.1(3) . .
N1 C12 C11 116.9(3) . .
C13 C12 C11 120.0(3) . .
C12 C13 C14 118.0(3) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
C13 C14 C13 119.3(5) . 23
C13 C14 H14 120.3 . .
C13 C14 H14 120.3 23 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.989(2) 19_556
Co1 O1 1.989(2) .
Co1 O3 2.035(2) 19_556
Co1 O3 2.035(2) .
Co1 S2 2.5565(13) .
Co1 Cl1 2.6103(9) .
Co2 O1 1.986(2) 24
Co2 O1 1.986(2) .
Co2 O2 2.029(2) .
Co2 O2 2.029(2) 24
Co2 S1 2.5025(12) .
Co2 Cl1 2.6584(10) .
S1 C2 1.794(3) 24
S1 C2 1.794(3) .
S2 C6 1.784(3) 19_556
S2 C6 1.785(3) .
Cl1 Co1 2.6103(9) 6_556
Cl1 Co2 2.6584(10) 19_556
O1 C1 1.311(3) .
O2 C11 1.253(4) .
O3 C11 1.272(4) .
N1 C12 1.332(3) 23
N1 C12 1.332(3) .
C1 C2 1.401(4) .
C1 C6 1.416(4) .
C2 C3 1.396(4) .
C3 C4 1.381(5) .
C3 H3 0.9500 .
C4 C5 1.409(5) .
C4 C7 1.553(5) .
C5 C6 1.381(4) .
C5 H5 0.9500 .
C7 C9 1.451(8) .
C7 C8 1.504(6) .
C7 C10 1.606(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.507(4) .
C12 C13 1.387(5) .
C13 C14 1.391(4) .
C13 H13 0.9500 .
C14 C13 1.391(4) 23
C14 H14 0.9500 .
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 Co2 S1 C2 -6.80(12) 24 24
O1 Co2 S1 C2 -100.19(13) . 24
O2 Co2 S1 C2 172.72(12) . 24
O2 Co2 S1 C2 80.29(13) 24 24
Cl1 Co2 S1 C2 -53.49(11) . 24
O1 Co2 S1 C2 100.19(13) 24 .
O1 Co2 S1 C2 6.80(12) . .
O2 Co2 S1 C2 -80.29(13) . .
O2 Co2 S1 C2 -172.72(12) 24 .
Cl1 Co2 S1 C2 53.50(11) . .
O1 Co1 S2 C6 6.08(12) 19_556 19_556
O1 Co1 S2 C6 97.27(12) . 19_556
O3 Co1 S2 C6 -81.74(12) 19_556 19_556
O3 Co1 S2 C6 -174.91(12) . 19_556
Cl1 Co1 S2 C6 51.68(11) . 19_556
O1 Co1 S2 C6 -97.28(12) 19_556 .
O1 Co1 S2 C6 -6.08(12) . .
O3 Co1 S2 C6 174.90(12) 19_556 .
O3 Co1 S2 C6 81.73(12) . .
Cl1 Co1 S2 C6 -51.68(11) . .
O1 Co1 Cl1 Co1 45.16(6) 19_556 6_556
O1 Co1 Cl1 Co1 -45.16(6) . 6_556
O3 Co1 Cl1 Co1 135.18(6) 19_556 6_556
O3 Co1 Cl1 Co1 -135.18(6) . 6_556
S2 Co1 Cl1 Co1 0.0 . 6_556
O1 Co1 Cl1 Co2 -17.63(6) 19_556 19_556
O1 Co1 Cl1 Co2 -107.95(6) . 19_556
O3 Co1 Cl1 Co2 72.39(6) 19_556 19_556
O3 Co1 Cl1 Co2 162.03(6) . 19_556
S2 Co1 Cl1 Co2 -62.79(2) . 19_556
O1 Co1 Cl1 Co2 107.95(6) 19_556 .
O1 Co1 Cl1 Co2 17.63(6) . .
O3 Co1 Cl1 Co2 -162.03(6) 19_556 .
O3 Co1 Cl1 Co2 -72.39(6) . .
S2 Co1 Cl1 Co2 62.79(2) . .
O1 Co2 Cl1 Co1 -110.47(6) 24 .
O1 Co2 Cl1 Co1 -17.70(6) . .
O2 Co2 Cl1 Co1 71.45(6) . .
O2 Co2 Cl1 Co1 160.38(6) 24 .
S1 Co2 Cl1 Co1 -64.08(2) . .
O1 Co2 Cl1 Co1 17.70(6) 24 6_556
O1 Co2 Cl1 Co1 110.47(6) . 6_556
O2 Co2 Cl1 Co1 -160.39(6) . 6_556
O2 Co2 Cl1 Co1 -71.45(6) 24 6_556
S1 Co2 Cl1 Co1 64.08(2) . 6_556
O1 Co2 Cl1 Co2 -46.39(6) 24 19_556
O1 Co2 Cl1 Co2 46.38(6) . 19_556
O2 Co2 Cl1 Co2 135.53(6) . 19_556
O2 Co2 Cl1 Co2 -135.53(6) 24 19_556
S1 Co2 Cl1 Co2 0.0 . 19_556
O1 Co2 O1 C1 -92.4(2) 24 .
O2 Co2 O1 C1 92.9(2) . .
O2 Co2 O1 C1 163.6(8) 24 .
S1 Co2 O1 C1 -11.5(2) . .
Cl1 Co2 O1 C1 -175.6(2) . .
O1 Co2 O1 Co1 107.29(9) 24 .
O2 Co2 O1 Co1 -67.46(10) . .
O2 Co2 O1 Co1 3.2(10) 24 .
S1 Co2 O1 Co1 -171.79(9) . .
Cl1 Co2 O1 Co1 24.05(8) . .
O1 Co1 O1 C1 90.5(2) 19_556 .
O3 Co1 O1 C1 179(100) 19_556 .
O3 Co1 O1 C1 -94.8(2) . .
S2 Co1 O1 C1 9.4(2) . .
Cl1 Co1 O1 C1 175.3(2) . .
O1 Co1 O1 Co2 -109.21(9) 19_556 .
O3 Co1 O1 Co2 -20.8(10) 19_556 .
O3 Co1 O1 Co2 65.49(10) . .
S2 Co1 O1 Co2 169.63(9) . .
Cl1 Co1 O1 Co2 -24.47(8) . .
O1 Co2 O2 C11 -63.6(10) 24 .
O1 Co2 O2 C11 40.5(3) . .
O2 Co2 O2 C11 -134.4(2) 24 .
S1 Co2 O2 C11 121.4(2) . .
Cl1 Co2 O2 C11 -43.0(3) . .
O1 Co1 O3 C11 53.9(10) 19_556 .
O1 Co1 O3 C11 -34.4(3) . .
O3 Co1 O3 C11 140.3(2) 19_556 .
S2 Co1 O3 C11 -115.4(3) . .
Cl1 Co1 O3 C11 50.3(3) . .
Co2 O1 C1 C2 12.5(4) . .
Co1 O1 C1 C2 169.8(2) . .
Co2 O1 C1 C6 -166.8(2) . .
Co1 O1 C1 C6 -9.5(4) . .
O1 C1 C2 C3 -176.1(3) . .
C6 C1 C2 C3 3.3(5) . .
O1 C1 C2 S1 -3.7(4) . .
C6 C1 C2 S1 175.6(2) . .
C2 S1 C2 C3 -95.3(3) 24 .
Co2 S1 C2 C3 168.5(3) . .
C2 S1 C2 C1 92.3(3) 24 .
Co2 S1 C2 C1 -3.9(3) . .
C1 C2 C3 C4 -0.1(6) . .
S1 C2 C3 C4 -172.3(3) . .
C2 C3 C4 C5 -2.3(7) . .
C2 C3 C4 C7 177.7(4) . .
C3 C4 C5 C6 1.5(7) . .
C7 C4 C5 C6 -178.5(4) . .
C4 C5 C6 C1 1.8(6) . .
C4 C5 C6 S2 175.3(3) . .
O1 C1 C6 C5 175.3(3) . .
C2 C1 C6 C5 -4.0(5) . .
O1 C1 C6 S2 1.6(4) . .
C2 C1 C6 S2 -177.7(2) . .
C6 S2 C6 C5 96.1(3) 19_556 .
Co1 S2 C6 C5 -169.4(3) . .
C6 S2 C6 C1 -90.2(3) 19_556 .
Co1 S2 C6 C1 4.3(3) . .
C3 C4 C7 C9 114.9(6) . .
C5 C4 C7 C9 -65.1(7) . .
C3 C4 C7 C8 -13.6(7) . .
C5 C4 C7 C8 166.4(5) . .
C3 C4 C7 C10 -128.4(5) . .
C5 C4 C7 C10 51.6(6) . .
Co2 O2 C11 O3 -10.7(5) . .
Co2 O2 C11 C12 168.51(19) . .
Co1 O3 C11 O2 6.9(5) . .
Co1 O3 C11 C12 -172.31(19) . .
C12 N1 C12 C13 -1.2(6) 23 .
C12 N1 C12 C11 176.7(2) 23 .
O2 C11 C12 N1 -172.3(3) . .
O3 C11 C12 N1 7.0(4) . .
O2 C11 C12 C13 5.6(5) . .
O3 C11 C12 C13 -175.1(3) . .
N1 C12 C13 C14 1.1(6) . .
C11 C12 C13 C14 -176.6(4) . .
C12 C13 C14 C13 -1.1(9) . 23
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 -0.098 -0.047 -0.055 10313 3526 ' '
