#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:01:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/64/7236408.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_7236408
loop_
_publ_author_name
'Chen, Di-Ming'
'Zhang, Nan-Nan'
'Tian, Jia-Yue'
'Liu, Chun-Sen'
'Du, Miao'
_publ_section_title
;
 Pore modulation of metal--organic frameworks towards enhanced
 hydrothermal stability and acetylene uptake via incorporation of
 different functional brackets
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4861
_journal_paper_doi               10.1039/C6TA10785K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '0.5(C84 H48 Co10 N30 O30)'
_chemical_formula_sum            'C42 H24 Co5 N15 O15'
_chemical_formula_weight         1273.41
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1kxb60
_audit_creation_date             2016-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-03 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.8605(4)
_cell_length_b                   18.8605(4)
_cell_length_c                   16.6183(4)
_cell_measurement_reflns_used    5973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6260
_cell_measurement_theta_min      5.3270
_cell_volume                     5119.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00  -20.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455   38.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega -116.00  -25.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455  -77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega   34.00   85.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -29.0000   58.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00   59.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   38.00  170.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410    0.0000 -150.0000 132

#__ type_ start__ end____ width___ exp.time_
  7 omega   31.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000  -90.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0614747000
_diffrn_orient_matrix_UB_12      0.0563217000
_diffrn_orient_matrix_UB_13      0.0640044000
_diffrn_orient_matrix_UB_21      -0.0576254000
_diffrn_orient_matrix_UB_22      -0.0551564000
_diffrn_orient_matrix_UB_23      0.0670821000
_diffrn_orient_matrix_UB_31      0.0423590000
_diffrn_orient_matrix_UB_32      -0.0517594000
_diffrn_orient_matrix_UB_33      -0.0017845000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.940
_diffrn_reflns_theta_max         64.940
_diffrn_reflns_theta_min         3.795
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_F_000             1272
_platon_squeeze_details
;
;
_refine_diff_density_max         2.463
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0968
_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)+(0.2600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.2881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1549
_reflns_number_total             1665
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ta10785k2.cif
_cod_data_source_block           2
_cod_original_cell_volume        5119.5(3)
_cod_database_code               7236408
_chemical_oxdiff_formula         'C H O N Co B F'
_chemical_oxdiff_usercomment     5015
_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.
;
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Co1-O12
 2.01 with sigma of 0.01
 C4-C0AA
 1.51 with sigma of 0.01
 O3-C4
 1.23 with sigma of 0.01
 N2-C1 = C2-C1 = C2-C0AA
 1.39 with sigma of 0.01
 N2-C8 = C2-C1 = N2-C1 = C2-C0AA = C6-C0AA = C8-C6
 1.38 with sigma of 0.01
3. Restrained planarity
 C006, C007, C009, C00B, C00E
 with sigma of 0.01
 C006, C007, C009, C00B, C00E
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N005 \\sim N008 \\sim C00B \\sim O9: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C1 \\sim C2 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
5. Others
 Sof(C6)=Sof(H6)=Sof(C8)=Sof(H8)=0.5*(1-FVAR(2))
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=0.5*FVAR(2)
 Fixed Sof: N005(0.5) H007(0.5) N008(0.5) C009(0.25) C00B(0.25) C00E(0.5)
 H00E(0.5) O9(0.5)
6.a Riding coordinates:
 C007(H007)
6.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C6(H6), C8(H8), C1(H1), C2(H2)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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 0.72820(2) 0.45640(4) 0.7500 0.0135(5) Uani 1 4 d S T P . .
O2 O 0.6667 0.3333 0.7500 0.0098(11) Uani 1 12 d S T P A .
N1 N 0.6322(8) 0.4348(6) 0.6636(8) 0.034(2) Uani 0.5 1 d . U . A 2
C2 C 0.55056(14) 0.44944(14) 0.5821(3) 0.0419(13) Uani 1 2 d S T P . .
C5 C 0.5626(3) 0.5626(3) 0.5000 0.079(3) Uani 1 2 d S T P . .
H007 H 0.5925 0.6095 0.4766 0.095 Uiso 0.5 1 d R . . B 2
N2 N 0.6278(3) 0.4902(4) 0.6139(3) 0.0384(13) Uani 0.5 1 d . U . A 2
C4 C 0.5172(3) 0.4828(3) 0.5240(6) 0.045(2) Uani 0.5 2 d S T P A .
C1 C 0.5840(3) 0.4160(3) 0.6405(5) 0.0321(18) Uani 0.5 2 d S TU P A 1
C3 C 0.5945(4) 0.5320(4) 0.5544(5) 0.063(3) Uani 0.5 1 d . . . A 1
H00E H 0.6469 0.5663 0.5741 0.076 Uiso 0.5 1 calc R . . A 1
O1 O 0.6542(5) 0.4615(4) 0.6619(6) 0.0350(19) Uani 0.5 1 d . U . A 1
N3 N 0.79304(16) 0.5861(3) 0.7500 0.0464(14) Uani 1 4 d DS TU P A .
C8 C 0.8570(3) 0.7141(6) 0.6784(7) 0.106(4) Uani 0.801(12) 2 d DS TU P A 5
H6 H 0.8705 0.7411 0.6291 0.127 Uiso 0.801(12) 2 calc RS T P A 5
C9 C 0.8153(3) 0.6305(5) 0.6811(6) 0.088(3) Uani 0.801(12) 2 d DS TU P A 5
H8 H 0.8011 0.6023 0.6325 0.106 Uiso 0.801(12) 2 calc RS T P A 5
Co2 Co 1.0000 1.0000 0.6815(4) 0.156(2) Uani 1 6 d DS T P A .
C7 C 0.8794(5) 0.7588(9) 0.7500 0.114(4) Uani 1 4 d DS TU P . .
O3 O 0.9403(3) 0.8807(7) 0.6822(7) 0.163(5) Uani 1 2 d DS TU P . .
C6 C 0.9259(5) 0.8517(10) 0.7500 0.163(9) Uani 1 4 d DS TU P A .
O4 O 1.0000 1.0000 0.5608(7) 0.241(13) Uani 1 6 d DS T P . .
C10 C 0.7524(15) 0.6298(14) 0.7500 0.068(6) Uani 0.199(12) 2 d DS TU P A 6
H1 H 0.6955 0.6018 0.7500 0.082 Uiso 0.199(12) 2 calc RS T P A 6
C11 C 0.7947(7) 0.7144(15) 0.7500 0.087(8) Uani 0.199(12) 2 d DS TU P A 6
H2 H 0.7656 0.7422 0.7500 0.105 Uiso 0.199(12) 2 calc RS T P A 6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6CC02359B 2016
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
O2 Co1 N1 80.7(3) . 20_655
O2 Co1 N1 80.7(3) . .
O2 Co1 N1 80.7(3) . 16_557
O2 Co1 N1 80.7(3) . 11_656
O2 Co1 O1 92.3(2) . 16_557
O2 Co1 O1 92.3(2) . 11_656
O2 Co1 O1 92.3(2) . 20_655
O2 Co1 O1 92.3(2) . .
O2 Co1 N3 180.0 . .
N1 Co1 N1 94.8(6) 20_655 .
N1 Co1 N1 82.2(6) . 16_557
N1 Co1 N1 94.8(7) 11_656 16_557
N1 Co1 N1 82.2(6) 11_656 20_655
N1 Co1 N1 161.4(5) 11_656 .
N1 Co1 N1 161.4(5) 20_655 16_557
O1 Co1 O1 89.1(6) 20_655 .
O1 Co1 O1 90.7(6) . 16_557
O1 Co1 O1 175.3(4) 11_656 .
O1 Co1 O1 175.3(4) 20_655 16_557
O1 Co1 O1 89.1(6) 11_656 16_557
O1 Co1 O1 90.7(6) 11_656 20_655
O1 Co1 N3 87.7(2) 16_557 .
O1 Co1 N3 87.7(2) 20_655 .
O1 Co1 N3 87.7(2) 11_656 .
O1 Co1 N3 87.7(2) . .
N3 Co1 N1 99.3(3) . 20_655
N3 Co1 N1 99.3(3) . 16_557
N3 Co1 N1 99.3(3) . 11_656
N3 Co1 N1 99.3(3) . .
Co1 O2 Co1 120.000(1) 3_665 .
Co1 O2 Co1 120.0 3_665 2_655
Co1 O2 Co1 120.0 2_655 .
N1 N1 Co1 120.5(3) 19_665 .
N1 N1 N2 110.6(6) 19_665 .
N2 N1 Co1 128.1(7) . .
N2 C2 N2 108.8(5) . 19_665
N2 C2 C4 125.6(3) 19_665 19_665
N2 C2 C4 125.6(3) . 19_665
N2 C2 C4 125.6(3) . .
N2 C2 C4 125.6(3) 19_665 .
C4 C2 C4 0.0(7) . 19_665
C4 C2 C1 179.92(19) . .
C4 C2 C1 179.92(19) 19_665 .
C3 C2 C4 56.9(3) . .
C3 C2 C4 56.9(3) 19_665 19_665
C3 C2 C4 56.9(3) 19_665 .
C3 C2 C4 56.9(3) . 19_665
C3 C2 C1 123.1(3) . .
C3 C2 C1 123.1(3) 19_665 .
C3 C2 C3 113.5(7) . 19_665
C4 C5 H007 169.5 19_665 .
C4 C5 H007 117.4 13_666 .
C4 C5 H007 169.5 . .
C4 C5 H007 117.4 7_556 .
C4 C5 C4 0.0(5) . 19_665
C4 C5 C4 0.00(17) 7_556 13_666
C4 C5 C4 60.4(7) 13_666 19_665
C4 C5 C4 60.4(7) 7_556 .
C4 C5 C4 60.4(7) 13_666 .
C4 C5 C4 60.4(7) 7_556 19_665
C3 C5 C4 60.5(5) 7_556 7_556
C3 C5 C4 60.5(5) 7_556 13_666
C3 C5 C4 60.5(5) . .
C3 C5 C4 120.5(5) 7_556 .
C3 C5 C4 120.5(5) . 13_666
C3 C5 C4 60.5(5) . 19_665
C3 C5 C4 120.5(5) 7_556 19_665
C3 C5 C4 120.5(5) . 7_556
C3 C5 C3 179.0(7) 7_556 .
N1 N2 C2 105.0(6) . .
C5 C4 C2 120.0(4) . .
C5 C4 C2 120.0(4) 13_666 .
C5 C4 C5 119.6(7) 13_666 .
C5 C4 C3 59.6(3) 13_666 19_665
C5 C4 C3 173.9(10) . 19_665
C4 C4 C2 0(10) 19_665 .
C4 C4 C5 0.0(3) 19_665 .
C4 C4 C5 0.0(11) 19_665 13_666
C4 C4 C3 0(10) 19_665 19_665
C3 C4 C2 60.4(5) 19_665 .
O1 C1 C2 116.2(6) . .
O1 C1 C2 116.2(6) 19_665 .
O1 C1 O1 127.7(12) 19_665 .
C2 C3 H00E 118.7 . .
C5 C3 C2 122.6(5) . .
C5 C3 H00E 118.7 . .
C1 O1 Co1 134.3(7) . .
C9 N3 Co1 122.4(5) 16_557 .
C9 N3 Co1 122.4(5) . .
C9 N3 C9 115.3(10) 16_557 .
C10 N3 Co1 121.2(12) . .
C10 N3 Co1 121.2(11) 20_655 .
C10 N3 C10 118(2) 20_655 .
C9 C8 H6 120.1 . .
C9 C8 C7 119.7(13) . .
C7 C8 H6 120.1 . .
N3 C9 C8 124.2(10) . .
N3 C9 H8 117.9 . .
C8 C9 H8 117.9 . .
O3 Co2 Co2 89.7(4) . 16_557
O3 Co2 Co2 89.7(4) 2_765 16_557
O3 Co2 Co2 89.7(4) 3_675 16_557
O3 Co2 O3 119.996(13) 2_765 3_675
O3 Co2 O3 119.996(11) . 2_765
O3 Co2 O3 119.997(14) . 3_675
O3 Co2 O4 90.3(4) . .
O3 Co2 O4 90.3(4) 3_675 .
O3 Co2 O4 90.3(4) 2_765 .
O4 Co2 Co2 180.0 . 16_557
C8 C7 C8 116.9(15) 16_557 .
C8 C7 C6 121.6(7) 16_557 .
C8 C7 C6 121.6(7) . .
C11 C7 C6 121.6(14) 20_655 .
C11 C7 C6 121.6(14) . .
C11 C7 C11 117(3) . 20_655
C6 O3 Co2 113.1(13) . .
O3 C6 C7 112.8(10) . .
O3 C6 C7 112.8(10) 16_557 .
O3 C6 O3 134(2) . 16_557
N3 C10 H1 119.4 . .
N3 C10 C11 121(2) . .
C11 C10 H1 119.4 . .
C7 C11 H2 119.2 . .
C10 C11 C7 122(3) . .
C10 C11 H2 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0102(6) .
Co1 N1 2.183(14) 11_656
Co1 N1 2.183(14) .
Co1 N1 2.183(14) 16_557
Co1 N1 2.183(14) 20_655
Co1 O1 2.058(10) 11_656
Co1 O1 2.058(10) 16_557
Co1 O1 2.058(10) .
Co1 O1 2.058(10) 20_655
Co1 N3 2.118(5) .
O2 Co1 2.0103(6) 3_665
O2 Co1 2.0101(6) 2_655
N1 N1 1.26(2) 19_665
N1 N2 1.367(13) .
C2 N2 1.368(6) .
C2 N2 1.368(6) 19_665
C2 C4 1.457(10) 19_665
C2 C4 1.457(10) .
C2 C1 1.462(11) .
C2 C3 1.426(7) 19_665
C2 C3 1.426(7) .
C5 H007 0.8667 .
C5 C4 1.367(7) 13_666
C5 C4 1.367(7) 19_665
C5 C4 1.367(7) 7_556
C5 C4 1.367(7) .
C5 C3 1.363(8) 7_556
C5 C3 1.363(8) .
C4 C5 1.367(7) 13_666
C4 C4 0.000(19) 19_665
C4 C3 1.374(9) 19_665
C1 O1 1.216(9) 19_665
C1 O1 1.216(9) .
C3 H00E 0.9300 .
N3 C9 1.356(8) .
N3 C9 1.356(8) 16_557
N3 C10 1.377(7) .
N3 C10 1.377(7) 20_655
C8 H6 0.9300 .
C8 C9 1.366(9) .
C8 C7 1.396(9) .
C9 H8 0.9300 .
Co2 Co2 2.278(13) 16_557
Co2 O3 1.949(11) 2_765
Co2 O3 1.949(11) 3_675
Co2 O3 1.949(11) .
Co2 O4 2.006(10) .
C7 C8 1.396(9) 16_557
C7 C6 1.517(10) .
C7 C11 1.384(7) 20_655
C7 C11 1.384(7) .
O3 C6 1.222(9) .
C6 O3 1.222(9) 16_557
C10 H1 0.9300 .
C10 C11 1.383(7) .
C11 H2 0.9300 .
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
Co1 N1 N2 C2 -170.4(7) . .
Co1 N3 C9 C8 180.000(4) . .
Co1 N3 C10 C11 180.0 . .
N1 N1 N2 C2 -0.9(6) 19_665 .
C2 C1 O1 Co1 170.7(7) . .
N2 C2 N2 N1 1.4(10) 19_665 .
N2 C2 C4 C5 176.4(7) 19_665 .
N2 C2 C4 C5 -176.4(7) . 13_666
N2 C2 C4 C5 3.5(8) 19_665 13_666
N2 C2 C4 C5 -3.5(8) . .
N2 C2 C4 C4 0.0(9) 19_665 19_665
N2 C2 C4 C4 0.0(14) . 19_665
C4 C2 N2 N1 -178.7(6) . .
C4 C2 N2 N1 -178.7(6) 19_665 .
C4 C2 C4 C5 0(100) 19_665 .
C4 C2 C4 C5 0(6) 19_665 13_666
C4 C2 C4 C3 0(8) 19_665 19_665
C4 C2 C3 C5 0.0(2) 19_665 .
C4 C2 C3 C5 0.0(2) . .
C4 C5 C4 C2 -172.9(11) 7_556 .
C4 C5 C4 C2 0.00(12) 19_665 .
C4 C5 C4 C2 -172.9(11) 13_666 .
C4 C5 C4 C5 0.000(2) 7_556 13_666
C4 C5 C4 C5 0.000(2) 13_666 13_666
C4 C5 C4 C5 0.0(12) 19_665 13_666
C4 C5 C4 C4 0.0(8) 7_556 19_665
C4 C5 C4 C4 0.0(8) 13_666 19_665
C4 C5 C3 C2 7.1(12) 7_556 .
C4 C5 C3 C2 0.0(2) . .
C4 C5 C3 C2 7.1(12) 13_666 .
C4 C5 C3 C2 0.0(2) 19_665 .
C1 C2 C3 C5 -179.9(3) . .
C3 C2 C4 C5 0.0(2) 19_665 13_666
C3 C2 C4 C5 0.0(2) . .
C3 C2 C4 C5 172.9(11) 19_665 .
C3 C2 C4 C5 -172.9(11) . 13_666
C3 C2 C4 C4 0.0(9) . 19_665
C3 C2 C4 C4 0.0(14) 19_665 19_665
C3 C2 C4 C3 -173.0(12) . 19_665
C3 C2 C1 O1 176.5(8) . 19_665
C3 C2 C1 O1 3.7(11) 19_665 19_665
C3 C2 C1 O1 -176.5(8) 19_665 .
C3 C2 C1 O1 -3.7(11) . .
C3 C2 C3 C5 -6.4(11) 19_665 .
C3 C5 C4 C2 180.0(2) 7_556 .
C3 C5 C4 C2 0.0(2) . .
C3 C5 C4 C5 -7.1(12) 7_556 13_666
C3 C5 C4 C5 173.0(11) . 13_666
C3 C5 C4 C4 0.0(3) 7_556 19_665
C3 C5 C4 C4 0.0(3) . 19_665
O1 C1 O1 Co1 -10(2) 19_665 .
N3 C10 C11 C7 0.0 . .
C8 C7 C6 O3 -0.002(7) 16_557 16_557
C8 C7 C6 O3 179.999(3) 16_557 .
C8 C7 C6 O3 179.999(5) . 16_557
C8 C7 C6 O3 0.000(4) . .
C9 N3 C9 C8 0.000(5) 16_557 .
C9 C8 C7 C8 0.001(9) . 16_557
C9 C8 C7 C6 180.000(4) . .
Co2 O3 C6 O3 0.002(7) . 16_557
C7 C8 C9 N3 0.000(6) . .
C6 C7 C11 C10 180.0 . .
C10 N3 C10 C11 0.0 20_655 .
C11 C7 C6 O3 -90.001(6) 20_655 16_557
C11 C7 C6 O3 -90.000(3) . .
C11 C7 C6 O3 89.999(6) . 16_557
C11 C7 C6 O3 90.000(3) 20_655 .
C11 C7 C11 C10 0.0 20_655 .
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 0.184 -0.016 3221 1821 ' '
