#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:01:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/64/7236409.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_7236409
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         '0.08(C84 H48 Co6 N36 O14), 0.17(C2 H8 N1)'
_chemical_formula_sum            'C7.33 H5.33 Co0.5 N3.17 O1.17'
_chemical_formula_weight         185.95
_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
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1my5d4
_audit_creation_date             2016-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-11-16 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            12
_cell_length_a                   16.7919(10)
_cell_length_b                   16.7919(10)
_cell_length_c                   18.9208(13)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5060
_cell_measurement_theta_min      3.8290
_cell_volume                     4620.3(5)
_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)'
_computing_structure_solution    'ShelXT (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 0.993
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   37.00   65.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -53.0000   83.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega   79.00  160.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410   30.0000   30.0000 81

#__ type_ start__ end____ width___ exp.time_
  3 omega   56.00   89.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7955 -125.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega   66.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410 -125.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   32.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -77.0000  -90.0000 107

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00   38.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7955  -99.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega  -50.00   33.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.7955   38.0000  120.0000 83
;
_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      0.0048778000
_diffrn_orient_matrix_UB_12      -0.0595470000
_diffrn_orient_matrix_UB_13      0.0597080000
_diffrn_orient_matrix_UB_21      -0.0532764000
_diffrn_orient_matrix_UB_22      0.0299451000
_diffrn_orient_matrix_UB_23      0.0493432000
_diffrn_orient_matrix_UB_31      -0.0915520000
_diffrn_orient_matrix_UB_32      -0.0821823000
_diffrn_orient_matrix_UB_33      -0.0255256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.638
_diffrn_reflns_theta_min         3.834
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78948
_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    0.802
_exptl_crystal_F_000             1132
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1769
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0518
_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)+(0.1284P)²+0.2552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1669
_reflns_number_total             1769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ta10785k2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4620.3(7)
_cod_original_formula_sum        'C7.33 H5.33 Co0.50 N3.17 O1.17'
_cod_database_code               7236409
_chemical_oxdiff_formula         'C H O N Co'
_chemical_oxdiff_usercomment     9510
_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 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C0AA-C6
 2.4 with sigma of 0.01
 N3-C6 = N3-C0AA
 1.42 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N004 \\sim N00C: within 2A with sigma of 0.05 and sigma for terminal atoms of
0.1
C0AA \\sim N3 \\sim C6: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.01
Uanis(N00C) \\sim Ueq, Uanis(N004) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N004) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00B) \\sim Ueq, Uanis(C00F) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: N004(0.5) H00B(0.5) N00C(0.5) C00D(0.25) C00E(0.25) C00F(0.5)
 H00F(0.5) O8(0.5) C0AA(0.08333) H0AA(0.08333) H0AB(0.08333) H0AC(0.08333)
 N3(0.08333) H3A(0.08333) H3B(0.08333) C6(0.08333) H6A(0.08333) H6B(0.08333)
 H6C(0.08333)
5.a Riding coordinates:
 C00B(H00B), N3(H3A,H3B)
5.b Me refined with riding coordinates:
 C0AA(H0AA,H0AB,H0AC), C6(H6A,H6B,H6C)
5.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00F(H00F)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
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 0.73590(2) 0.26410(2) 0.2500 0.01400(7) Uani 1 4 d S T P . .
O2 O 0.6667 0.3333 0.2500 0.0110(4) Uani 1 12 d S T P A .
N3 N 0.80841(6) 0.19159(6) 0.2500 0.0316(4) Uani 1 4 d S T P A .
N1 N 0.82084(11) 0.37039(10) 0.32643(9) 0.0227(4) Uani 0.5 1 d . U . A 2
N4 N 0.90618(13) -0.04691(7) 0.2500 0.0465(7) Uani 1 4 d S T P . .
C3 C 0.90445(8) 0.09555(8) 0.2500 0.0404(6) Uani 1 4 d S T P . .
C4 C 0.95532(8) 0.04468(8) 0.2500 0.0432(7) Uani 1 4 d S T P . .
C1 C 0.90021(10) 0.23557(11) 0.2500 0.0507(6) Uani 1 2 d S T P . .
H009 H 0.9320 0.2995 0.2500 0.061 Uiso 1 2 calc RS T P A .
C2 C 0.95029(11) 0.19071(11) 0.2500 0.0588(7) Uani 1 2 d S T P A .
H00A H 1.0142 0.2241 0.2500 0.071 Uiso 1 2 calc RS T P . .
C9 C 1.0000 0.57061(13) 0.5000 0.0733(6) Uani 1 2 d S TU P . .
H00B H 1.0251 0.6366 0.5196 0.088 Uiso 0.5 1 d R . . B 3
N2 N 0.87293(13) 0.36995(12) 0.37783(10) 0.0337(5) Uani 0.5 1 d . U . A 2
C5 C 0.8488(2) 0.42440(11) 0.35078(15) 0.0264(6) Uani 0.5 2 d S T P A 1
C7 C 0.9664(3) 0.48321(13) 0.47072(18) 0.0431(9) Uani 0.5 2 d S T P A .
C8 C 0.9450(2) 0.54311(17) 0.44163(17) 0.0676(7) Uani 0.5 1 d . U . A .
H00F H 0.9302 0.5843 0.4209 0.081 Uiso 0.5 1 calc R . . . .
O1 O 0.82408(11) 0.34441(10) 0.32792(9) 0.0348(4) Uani 0.5 1 d . . . A 1
C6 C 0.90930(14) 0.45465(7) 0.41102(9) 0.0375(4) Uani 1 2 d S T P . .
C11 C 0.6722(8) 0.3519(6) 0.4735(3) 0.0803(11) Uani 0.0833 1 d D U . C -1
H0AA H 0.6498 0.2878 0.4647 0.120 Uiso 0.0833 1 calc R . . C -1
H0AB H 0.6214 0.3628 0.4754 0.120 Uiso 0.0833 1 calc R . . C -1
H0AC H 0.7132 0.3878 0.4362 0.120 Uiso 0.0833 1 calc R . . C -1
N5 N 0.7198(7) 0.3772(4) 0.5387(4) 0.082(3) Uani 0.0833 1 d D U . C -1
H3A H 0.6877 0.3427 0.5738 0.099 Uiso 0.0833 1 d R . . C -1
H3B H 0.7664 0.3736 0.5308 0.099 Uiso 0.0833 1 d R . . C -1
C10 C 0.7572(13) 0.4707(4) 0.5590(5) 0.091(5) Uani 0.0833 1 d D U . C -1
H6A H 0.7879 0.4807 0.6037 0.136 Uiso 0.0833 1 calc R . . C -1
H6B H 0.8004 0.5098 0.5239 0.136 Uiso 0.0833 1 calc R . . C -1
H6C H 0.7086 0.4848 0.5632 0.136 Uiso 0.0833 1 calc R . . C -1
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_
_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 N3 180.0 . .
O2 Co1 N1 81.82(5) . .
O2 Co1 N1 81.82(5) . 10_665
O2 Co1 N1 81.82(5) . 19_665
O2 Co1 N1 81.82(5) . 16_556
O2 Co1 O1 93.20(5) . 16_556
O2 Co1 O1 93.20(5) . 19_665
O2 Co1 O1 93.20(5) . .
O2 Co1 O1 93.20(5) . 10_665
N3 Co1 N1 98.18(5) . .
N3 Co1 N1 98.18(5) . 19_665
N3 Co1 N1 98.18(5) . 10_665
N3 Co1 N1 98.18(5) . 16_556
N1 Co1 N1 82.97(8) 10_665 19_665
N1 Co1 N1 94.70(8) . 19_665
N1 Co1 N1 163.64(11) 16_556 19_665
N1 Co1 N1 82.97(8) . 16_556
N1 Co1 N1 163.64(11) . 10_665
N1 Co1 N1 94.70(8) 10_665 16_556
O1 Co1 N3 86.80(5) . .
O1 Co1 N3 86.80(5) 16_556 .
O1 Co1 N3 86.80(5) 10_665 .
O1 Co1 N3 86.80(5) 19_665 .
O1 Co1 O1 173.59(11) . 10_665
O1 Co1 O1 173.59(11) 19_665 16_556
O1 Co1 O1 87.46(9) . 19_665
O1 Co1 O1 87.46(9) 10_665 16_556
O1 Co1 O1 92.18(9) . 16_556
O1 Co1 O1 92.18(9) 10_665 19_665
Co1 O2 Co1 120.0 . 2_655
Co1 O2 Co1 120.0 3_665 2_655
Co1 O2 Co1 120.0 . 3_665
C1 N3 Co1 121.38(10) 19_665 .
C1 N3 Co1 121.38(10) . .
C1 N3 C1 117.2(2) 19_665 .
N1 N1 Co1 119.40(5) 21 .
N2 N1 Co1 130.70(15) . .
N2 N1 N1 109.83(12) . 21
C4 N4 C4 115.2(2) . 2_645
C2 C3 C4 121.21(11) 19_665 .
C2 C3 C4 121.21(11) . .
C2 C3 C2 117.6(2) . 19_665
N4 C4 N4 124.8(2) . 3_765
N4 C4 C3 117.59(11) . .
N4 C4 C3 117.59(11) 3_765 .
N3 C1 H009 118.4 . .
N3 C1 C2 123.21(14) . .
C2 C1 H009 118.4 . .
C3 C2 H00A 120.3 . .
C1 C2 C3 119.39(15) . .
C1 C2 H00A 120.3 . .
C7 C9 H00B 177.6 . .
C7 C9 H00B 117.9 9_766 .
C7 C9 H00B 117.9 13_766 .
C7 C9 H00B 177.6 21 .
C8 C9 H00B 119.8 . .
C8 C9 H00B 60.2 9_766 .
C8 C9 C7 121.7(2) . 13_766
C8 C9 C7 58.25(18) 9_766 13_766
C8 C9 C7 58.25(18) 9_766 9_766
C8 C9 C7 121.7(2) 9_766 21
C8 C9 C7 58.25(18) . .
C8 C9 C7 121.7(2) 9_766 .
C8 C9 C7 58.25(18) . 21
C8 C9 C7 121.7(2) . 9_766
C8 C9 C8 180.0(3) . 9_766
N1 N2 C6 106.46(18) . .
O1 C5 O1 127.3(3) 21 .
O1 C5 C6 116.33(14) . .
O1 C5 C6 116.33(14) 21 .
C9 C7 C9 116.2(3) 13_766 .
C9 C7 C6 121.77(13) . .
C9 C7 C6 121.77(13) 13_766 .
C8 C7 C9 172.9(3) 21 .
C8 C7 C9 59.64(13) 21 13_766
C8 C7 C6 62.14(17) 21 .
C9 C8 H00F 118.5 . .
C9 C8 C6 123.1(3) . .
C6 C8 H00F 118.5 . .
C5 O1 Co1 133.63(17) . .
N2 C6 N2 107.4(2) . 21
N2 C6 C7 126.23(11) 21 21
N2 C6 C7 126.23(11) 21 .
N2 C6 C7 126.23(11) . .
N2 C6 C7 126.23(11) . 21
N2 C6 C8 176.8(2) . .
N2 C6 C8 69.58(16) 21 .
N2 C6 C8 176.8(2) 21 21
N2 C6 C8 69.58(16) . 21
C7 C6 C5 178.7(3) . .
C7 C6 C5 178.7(3) 21 .
C7 C6 C7 0.0(3) 21 .
C7 C6 C8 56.91(14) 21 .
C7 C6 C8 56.91(14) 21 21
C7 C6 C8 56.91(14) . .
C7 C6 C8 56.91(14) . 21
C8 C6 C5 123.16(14) . .
C8 C6 C5 123.16(14) 21 .
C8 C6 C8 113.5(3) . 21
H0AA C11 H0AB 109.5 . .
H0AA C11 H0AC 109.5 . .
H0AB C11 H0AC 109.5 . .
N5 C11 H0AA 109.5 . .
N5 C11 H0AB 109.5 . .
N5 C11 H0AC 109.5 . .
C11 N5 H3A 113.4 . .
C11 N5 H3B 103.6 . .
C11 N5 C10 116.1(8) . .
H3A N5 H3B 112.6 . .
C10 N5 H3A 108.2 . .
C10 N5 H3B 102.5 . .
N5 C10 H6A 109.5 . .
N5 C10 H6B 109.5 . .
N5 C10 H6C 109.5 . .
H6A C10 H6B 109.5 . .
H6A C10 H6C 109.5 . .
H6B C10 H6C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0136(3) .
Co1 N3 2.1088(18) .
Co1 N1 2.1829(15) .
Co1 N1 2.1830(15) 16_556
Co1 N1 2.1830(15) 10_665
Co1 N1 2.1830(15) 19_665
Co1 O1 2.0465(15) 16_556
Co1 O1 2.0465(15) 10_665
Co1 O1 2.0465(15) 19_665
Co1 O1 2.0465(15) .
O2 Co1 2.0136(3) 2_655
O2 Co1 2.0136(3) 3_665
N3 C1 1.3353(18) 19_665
N3 C1 1.3354(18) .
N1 N1 1.344(4) 21
N1 N2 1.311(3) .
N4 C4 1.3332(15) .
N4 C4 1.3332(15) 2_645
C3 C4 1.479(3) .
C3 C2 1.384(2) .
C3 C2 1.384(2) 19_665
C4 N4 1.3332(15) 3_765
C1 H009 0.9300 .
C1 C2 1.381(3) .
C2 H00A 0.9300 .
C9 H00B 1.0369 .
C9 C7 1.397(3) 9_766
C9 C7 1.397(3) 13_766
C9 C7 1.397(3) .
C9 C7 1.397(3) 21
C9 C8 1.364(3) .
C9 C8 1.364(3) 9_766
N2 C6 1.386(2) .
C5 O1 1.267(2) 21
C5 O1 1.267(2) .
C5 C6 1.440(3) .
C7 C9 1.397(3) 13_766
C7 C7 0.000(9) 21
C7 C8 1.344(4) 21
C7 C6 1.402(4) .
C8 H00F 0.9300 .
C8 C6 1.418(3) .
C6 N2 1.386(2) 21
C6 C7 1.402(4) 21
C6 C8 1.418(3) 21
C11 H0AA 0.9600 .
C11 H0AB 0.9600 .
C11 H0AC 0.9600 .
C11 N5 1.414(8) .
N5 H3A 0.8689 .
N5 H3B 0.8268 .
N5 C10 1.422(7) .
C10 H6A 0.9600 .
C10 H6B 0.9600 .
C10 H6C 0.9600 .
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 -0.012 -0.008 0.002 2241 480 ' '
