#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033901.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_7033901
loop_
_publ_author_name
'Gupta, Sandeep K.'
'Kuppuswamy, Subramaniam'
'Walsh, James P. S.'
'McInnes, Eric J. L.'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Discrete and polymeric cobalt organophosphates: isolation of a 3-D cobalt
 phosphate framework exhibiting selective CO2 capture.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5587
_journal_page_last               5601
_journal_paper_doi               10.1039/c4dt03379e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C72 H84 Co4 N12 O16 P4'
_chemical_formula_sum            'C72 H84 Co4 N12 O16 P4'
_chemical_formula_weight         1733.11
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c'
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.037(3)
_cell_length_b                   18.037(3)
_cell_length_c                   30.914(5)
_cell_measurement_reflns_used    15784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      293
_cell_measurement_theta_min      3.00
_cell_volume                     10057(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_publication_material  'CrystalStructure 4.0'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32271
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.082
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       Block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4691
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0826P)²+9.5907P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3454
_reflns_number_total             4691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03379e2.cif
_cod_data_source_block           SKG374
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033896--7033902.cif.
;
_cod_original_cell_volume        10057(4)
_cod_database_code               7033901
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2012-9
_platon_squeeze_void_probe_radius 1.20
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, y+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -y, z+1/2'
'-y, -x, z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'x, -y-1/2, -z-1/2'
'-y-1/2, -x-1/2, -z-1/2'
'-x-1/2, y, -z-1/2'
'y, x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66507(3) 0.16823(3) 0.20168(2) 0.0295(2) Uani 1 1 d . . . . .
P1 P 0.65744(6) 0.15267(6) 0.30038(3) 0.0315(3) Uani 1 1 d . . . . .
O1 O 0.62629(17) 0.13512(17) 0.25598(9) 0.0417(8) Uani 1 1 d . . . . .
O2 O 0.76289(17) 0.12825(18) 0.19517(9) 0.0425(8) Uani 1 1 d . . . . .
O3 O 0.64414(19) 0.26910(17) 0.18541(10) 0.0483(8) Uani 1 1 d . . . . .
O4 O 0.61181(17) 0.09965(16) 0.33262(9) 0.0385(7) Uani 1 1 d . . . . .
N1 N 0.61364(19) 0.1201(2) 0.15063(11) 0.0357(8) Uani 1 1 d . . . . .
N2 N 0.5424(2) -0.0433(2) 0.02636(11) 0.0393(9) Uani 1 1 d . . . . .
N3 N 0.4834(2) 0.0719(2) 0.01052(11) 0.0404(9) Uani 1 1 d . . . . .
C13 C 0.6195(3) 0.0472(3) 0.14233(14) 0.0423(11) Uani 1 1 d . . . . .
H13 H 0.6453 0.0168 0.1624 0.051 Uiso 1 1 calc R U . . .
C14 C 0.5897(3) 0.0147(3) 0.10590(15) 0.0481(12) Uani 1 1 d . . . . .
H14 H 0.5938 -0.0373 0.1013 0.058 Uiso 1 1 calc R U . . .
C15 C 0.5535(2) 0.0596(2) 0.07591(13) 0.0332(10) Uani 1 1 d . . . . .
C16 C 0.5471(2) 0.1343(2) 0.08430(13) 0.0386(10) Uani 1 1 d . . . . .
H16 H 0.5220 0.1659 0.0646 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5772(3) 0.1622(3) 0.12125(14) 0.0435(12) Uani 1 1 d . . . . .
H17 H 0.5725 0.2138 0.1267 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5240(2) 0.0269(2) 0.03517(14) 0.0347(10) Uani 1 1 d . . . . .
C1 C 0.5738(2) 0.1242(2) 0.36924(13) 0.0361(10) Uani 1 1 d . . . . .
C2 C 0.5001(3) 0.1444(2) 0.36502(14) 0.0395(11) Uani 1 1 d . . . . .
C3 C 0.4628(3) 0.1660(3) 0.40193(16) 0.0486(12) Uani 1 1 d . . . . .
H3 H 0.4119 0.1792 0.4000 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4980(3) 0.1690(3) 0.44186(16) 0.0492(13) Uani 1 1 d . . . . .
H4 H 0.4717 0.1847 0.4669 0.059 Uiso 1 1 calc R U . . .
C5 C 0.5714(3) 0.1490(3) 0.44464(15) 0.0479(12) Uani 1 1 d . . . . .
H5 H 0.5952 0.1510 0.4720 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6121(3) 0.1258(3) 0.40895(14) 0.0432(11) Uani 1 1 d . . . . .
C7 C 0.4624(3) 0.1416(3) 0.32166(16) 0.0500(13) Uani 1 1 d . . . . .
H7 H 0.5019 0.1464 0.2991 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4066(6) 0.2022(4) 0.3134(3) 0.161(5) Uani 1 1 d . . . . .
H9A H 0.4323 0.2500 0.3115 0.193 Uiso 1 1 calc R U . . .
H9B H 0.3706 0.2036 0.3371 0.193 Uiso 1 1 calc R U . . .
H9C H 0.3808 0.1924 0.2861 0.193 Uiso 1 1 calc R U . . .
C8 C 0.4256(5) 0.0674(4) 0.3151(2) 0.112(3) Uani 1 1 d . . . . .
H8A H 0.3882 0.0596 0.3376 0.134 Uiso 1 1 calc R U . . .
H8B H 0.4629 0.0280 0.3167 0.134 Uiso 1 1 calc R U . . .
H8C H 0.4017 0.0663 0.2866 0.134 Uiso 1 1 calc R U . . .
C10 C 0.6926(3) 0.1033(3) 0.41163(16) 0.0652(14) Uani 1 1 d D U . . .
H10 H 0.7094 0.0815 0.3835 0.078 Uiso 0.465(6) 1 calc R U P A 3
C11A C 0.7355(6) 0.1825(5) 0.4210(4) 0.069(3) Uani 0.465(6) 1 d D U P A 3
H11A H 0.7256 0.2170 0.3971 0.083 Uiso 0.465(6) 1 calc R U P A 3
H11B H 0.7890 0.1737 0.4232 0.083 Uiso 0.465(6) 1 calc R U P A 3
H11C H 0.7173 0.2039 0.4481 0.083 Uiso 0.465(6) 1 calc R U P A 3
C12A C 0.7109(7) 0.0508(6) 0.4491(3) 0.069(3) Uani 0.465(6) 1 d D U P A 3
H12A H 0.6983 0.0748 0.4766 0.083 Uiso 0.465(6) 1 calc R U P A 3
H12B H 0.7640 0.0392 0.4487 0.083 Uiso 0.465(6) 1 calc R U P A 3
H12C H 0.6823 0.0050 0.4460 0.083 Uiso 0.465(6) 1 calc R U P A 3
C11B C 0.7295(6) 0.1116(7) 0.4556(2) 0.065(2) Uani 0.535(6) 1 d D U P A 4
H11D H 0.7392 0.1642 0.4612 0.078 Uiso 0.535(6) 1 calc R U P A 4
H11E H 0.7763 0.0841 0.4558 0.078 Uiso 0.535(6) 1 calc R U P A 4
H11F H 0.6966 0.0919 0.4781 0.078 Uiso 0.535(6) 1 calc R U P A 4
C12B C 0.6894(5) 0.0127(5) 0.4017(3) 0.063(2) Uani 0.535(6) 1 d D U P A 4
H12D H 0.6593 -0.0118 0.4239 0.075 Uiso 0.535(6) 1 calc R U P A 4
H12E H 0.7397 -0.0076 0.4021 0.075 Uiso 0.535(6) 1 calc R U P A 4
H12F H 0.6671 0.0043 0.3732 0.075 Uiso 0.535(6) 1 calc R U P A 4
H10A H 0.720(6) 0.119(6) 0.385(3) 0.075 Uiso 0.535(6) 1 d . U P A 4
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'
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'
P P 0.1023 0.0942 '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 O2 108.12(13) . .
O1 Co1 O3 116.89(14) . .
O2 Co1 O3 120.58(15) . .
O1 Co1 N1 112.45(14) . .
O2 Co1 N1 100.28(13) . .
O3 Co1 N1 96.42(13) . .
O3 P1 O2 113.6(2) 13_566 15_756
O3 P1 O1 113.75(18) 13_566 .
O2 P1 O1 111.98(17) 15_756 .
O3 P1 O4 107.25(17) 13_566 .
O2 P1 O4 104.92(16) 15_756 .
O1 P1 O4 104.31(17) . .
P1 O1 Co1 126.38(19) . .
P1 O2 Co1 139.2(2) 15_756 .
P1 O3 Co1 141.50(19) 13_566 .
C1 O4 P1 124.4(3) . .
C13 N1 C17 117.3(4) . .
C13 N1 Co1 122.2(3) . .
C17 N1 Co1 120.3(3) . .
N3 N2 C18 117.0(3) 9_655 .
C18 N3 N2 116.3(4) . 9_655
N1 C13 C14 122.8(4) . .
N1 C13 H13 118.6 . .
C14 C13 H13 118.6 . .
C13 C14 C15 118.6(4) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
C16 C15 C14 118.8(4) . .
C16 C15 C18 121.2(4) . .
C14 C15 C18 120.0(4) . .
C17 C16 C15 119.1(4) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
N1 C17 C16 123.3(4) . .
N1 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
N3 C18 N2 126.6(4) . .
N3 C18 C15 116.0(4) . .
N2 C18 C15 117.3(4) . .
C2 C1 O4 118.6(4) . .
C2 C1 C6 123.2(4) . .
O4 C1 C6 118.2(4) . .
C3 C2 C1 117.7(4) . .
C3 C2 C7 121.7(5) . .
C1 C2 C7 120.6(4) . .
C2 C3 C4 121.5(5) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 119.0(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 122.6(5) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C1 116.0(4) . .
C5 C6 C10 123.1(4) . .
C1 C6 C10 120.9(4) . .
C2 C7 C9 115.4(5) . .
C2 C7 C8 110.4(4) . .
C9 C7 C8 109.1(6) . .
C2 C7 H7 107.2 . .
C9 C7 H7 107.2 . .
C8 C7 H7 107.2 . .
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 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 . .
C6 C10 C11B 116.3(6) . .
C6 C10 C12A 114.6(6) . .
C6 C10 C11A 103.1(6) . .
C12A C10 C11A 107.5(6) . .
C6 C10 C12B 102.8(5) . .
C11B C10 C12B 106.2(5) . .
C6 C10 H10 110.4 . .
C12A C10 H10 110.4 . .
C11A C10 H10 110.4 . .
C6 C10 H10A 111(6) . .
C11B C10 H10A 120(6) . .
C12B C10 H10A 98(6) . .
C10 C11A H11A 109.5 . .
C10 C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C10 C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C10 C12A H12A 109.5 . .
C10 C12A H12B 109.5 . .
H12A C12A H12B 109.5 . .
C10 C12A H12C 109.5 . .
H12A C12A H12C 109.5 . .
H12B C12A H12C 109.5 . .
C10 C11B H11D 109.5 . .
C10 C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C10 C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C10 C12B H12D 109.5 . .
C10 C12B H12E 109.5 . .
H12D C12B H12E 109.5 . .
C10 C12B H12F 109.5 . .
H12D C12B H12F 109.5 . .
H12E C12B H12F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.914(3) .
Co1 O2 1.917(3) .
Co1 O3 1.925(3) .
Co1 N1 2.026(3) .
P1 O3 1.497(3) 13_566
P1 O2 1.509(3) 15_756
P1 O1 1.517(3) .
P1 O4 1.608(3) .
O2 P1 1.509(3) 15_756
O3 P1 1.497(3) 13_566
O4 C1 1.395(5) .
N1 C13 1.344(6) .
N1 C17 1.354(5) .
N2 N3 1.335(5) 9_655
N2 C18 1.337(5) .
N3 C18 1.333(5) .
N3 N2 1.335(5) 9_655
C13 C14 1.379(6) .
C13 H13 0.9500 .
C14 C15 1.394(6) .
C14 H14 0.9500 .
C15 C16 1.377(6) .
C15 C18 1.488(6) .
C16 C17 1.361(6) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C1 C2 1.386(6) .
C1 C6 1.409(6) .
C2 C3 1.381(6) .
C2 C7 1.504(6) .
C3 C4 1.389(7) .
C3 H3 0.9500 .
C4 C5 1.376(7) .
C4 H4 0.9500 .
C5 C6 1.390(6) .
C5 H5 0.9500 .
C6 C10 1.509(7) .
C7 C9 1.508(9) .
C7 C8 1.509(8) .
C7 H7 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C11B 1.520(7) .
C10 C12A 1.531(7) .
C10 C11A 1.651(8) .
C10 C12B 1.663(8) .
C10 H10 1.0000 .
C10 H10A 1.01(10) .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
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
O3 P1 O1 Co1 72.9(3) 13_566
O2 P1 O1 Co1 -57.7(3) 15_756
O4 P1 O1 Co1 -170.6(2) .
O3 P1 O4 C1 -5.9(4) 13_566
O2 P1 O4 C1 115.3(3) 15_756
O1 P1 O4 C1 -126.8(3) .
C17 N1 C13 C14 -0.6(7) .
Co1 N1 C13 C14 -174.8(4) .
N1 C13 C14 C15 1.5(7) .
C13 C14 C15 C16 -1.7(7) .
C13 C14 C15 C18 176.9(4) .
C14 C15 C16 C17 0.9(7) .
C18 C15 C16 C17 -177.6(4) .
C13 N1 C17 C16 -0.2(7) .
Co1 N1 C17 C16 174.1(4) .
C15 C16 C17 N1 0.0(7) .
N2 N3 C18 N2 1.1(7) 9_655
N2 N3 C18 C15 179.1(4) 9_655
N3 N2 C18 N3 -1.1(7) 9_655
N3 N2 C18 C15 -179.1(4) 9_655
C16 C15 C18 N3 -8.4(6) .
C14 C15 C18 N3 173.1(4) .
C16 C15 C18 N2 169.9(4) .
C14 C15 C18 N2 -8.6(6) .
P1 O4 C1 C2 90.6(4) .
P1 O4 C1 C6 -90.8(5) .
O4 C1 C2 C3 177.7(4) .
C6 C1 C2 C3 -0.9(7) .
O4 C1 C2 C7 -1.6(6) .
C6 C1 C2 C7 179.8(4) .
C1 C2 C3 C4 1.2(7) .
C7 C2 C3 C4 -179.5(4) .
C2 C3 C4 C5 -0.9(7) .
C3 C4 C5 C6 0.1(7) .
C4 C5 C6 C1 0.2(7) .
C4 C5 C6 C10 -179.6(5) .
C2 C1 C6 C5 0.1(7) .
O4 C1 C6 C5 -178.5(4) .
C2 C1 C6 C10 -180.0(5) .
O4 C1 C6 C10 1.4(7) .
C3 C2 C7 C9 36.8(8) .
C1 C2 C7 C9 -144.0(6) .
C3 C2 C7 C8 -87.5(6) .
C1 C2 C7 C8 91.8(6) .
C5 C6 C10 C11B -3.7(8) .
C1 C6 C10 C11B 176.4(6) .
C5 C6 C10 C12A 46.2(8) .
C1 C6 C10 C12A -133.7(7) .
C5 C6 C10 C11A -70.3(7) .
C1 C6 C10 C11A 109.8(6) .
C5 C6 C10 C12B 111.8(6) .
C1 C6 C10 C12B -68.1(6) .
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 0.750 0.250 1264 49 ' '
2 0.250 0.250 0.750 1264 49 ' '
3 0.021 0.750 0.750 7 0 ' '
4 0.250 0.250 0.250 28 1 ' '
5 0.250 0.521 0.250 7 0 ' '
6 0.250 0.979 0.250 7 0 ' '
7 0.479 0.750 0.750 7 0 ' '
8 0.521 0.250 0.250 7 0 ' '
9 0.750 0.750 0.750 28 1 ' '
10 0.750 0.021 0.750 7 0 ' '
11 0.750 0.479 0.750 7 0 ' '
12 0.979 0.250 0.250 7 0 ' '
