#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:26:40 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573696.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_1573696
loop_
_publ_author_name
'Liang, Zi-Jun'
'Dong, Fang-Di'
'Ye, Le'
'Zheng, Kai'
'Hu, Ding-Yi'
'Feng, Xi'
'Su, Wen-Yu'
'Wang, Zhi-Shuo'
'Zhou, Mu-Yang'
'Fang, Zi-Luo'
'Zhou, Dong-Dong'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Introducing halogen-bonded gates into zeolitic frameworks for efficient
 benzene/cyclohexene/cyclohexane separation.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3307
_journal_page_last               3312
_journal_paper_doi               10.1039/d4sc06624c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C4 H2 Br2 N6 Zn, C6 H6, 0.16[C6H6]'
_chemical_formula_sum            'C10.96 H8.96 Br2 N6 Zn'
_chemical_formula_weight         449.91
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-26 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.77190(10)
_cell_length_b                   16.77190(10)
_cell_length_c                   16.77190(10)
_cell_measurement_reflns_used    25278
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0310
_cell_measurement_theta_min      3.6790
_cell_volume                     4717.88(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00 122.00   0.50    0.05    --   43.01-179.00 -30.00  162
  2  ω     36.00  62.00   0.50    0.05    --   43.01 -95.00 -60.00   52
  3  ω      5.00  38.00   0.50    0.05    --   43.01 -38.00   0.00   66
  4  ω    -31.00  -6.00   0.50    0.05    --   43.01 -38.00   0.00   50
  5  ω    -27.00   7.00   0.50    0.05    --   43.01 -95.00 -60.00   68
  6  ω    -14.00  23.00   0.50    0.05    --   43.01 -19.00-150.00   74
  7  ω     56.00 103.00   0.50    0.05    --  113.75-125.00-180.00   94
  8  ω     61.00  99.00   0.50    0.05    --  113.75 -95.00-150.00   76
  9  ω     64.00  97.00   0.50    0.05    --  113.75 -95.00 -60.00   66
 10  ω     62.00 104.00   0.50    0.05    --  113.75 -95.00 150.00   84
 11  ω     53.00 105.00   0.50    0.05    --  113.75 -95.00  60.00  104
 12  ω     77.00 102.00   0.50    0.05    --  113.75 -77.00 -60.00   50
 13  ω     42.00 101.00   0.50    0.05    --  113.75 -77.00  30.00  118
 14  ω     41.00  67.00   0.50    0.05    --  113.75 -61.00 -30.00   52
 15  ω     42.00  68.00   0.50    0.05    --  113.75 -77.00 -60.00   52
 16  ω     59.00  85.00   0.50    0.05    --  113.75 -77.00-150.00   52
 17  ω     43.00  68.00   0.50    0.05    --  113.75 -61.00-180.00   50
 18  ω     98.00 170.00   0.50    0.05    --  113.75  45.00 -90.00  144
 19  ω    115.00 173.00   0.50    0.05    --  113.75  30.00  30.00  116
 20  ω     95.00 165.00   0.50    0.05    --  113.75  45.00 150.00  140
 21  ω     83.00 171.00   0.50    0.05    --  113.75  95.00  49.00  176
 22  ω     97.00 122.00   0.50    0.05    --   43.01 179.00  30.00   50
 23  ω     42.00  72.00   0.50    0.05    --   43.01 179.00  30.00   60
 24  ω     12.00  37.00   0.50    0.05    --  -43.01  19.00   0.00   50
 25  ω    -22.00   7.00   0.50    0.05    --  -43.01  19.00   0.00   58
 26  ω    -29.00  37.00   0.50    0.05    --  -43.01  19.00-150.00  132
 27  ω   -124.00 -78.00   0.50    0.05    --  -97.00 -45.00-180.00   92
 28  ω   -173.00 -85.00   0.50    0.05    --  -97.00 -45.00-150.00  176
 29  ω   -147.00 -95.00   0.50    0.05    --  -97.00 -95.00 -60.00  104
 30  ω   -106.00 -75.00   0.50    0.05    --  -97.00 -61.00 150.00   62
 31  ω   -150.00-118.00   0.50    0.05    --  -97.00 -61.00 150.00   64
 32  ω    -73.00 -23.00   0.50    0.05    --  -97.00  61.00  60.00  100
 33  ω    -52.00 -25.00   0.50    0.05    --  -97.00  45.00   0.00   54
 34  ω    -53.00 -28.00   0.50    0.05    --  -97.00  61.00 -30.00   50
 35  ω    -72.00 -24.00   0.50    0.05    --  -97.00  61.00 -90.00   96
 36  ω    -54.00 -29.00   0.50    0.05    --  -97.00  45.00-150.00   50
 37  ω    -52.00 -21.00   0.50    0.05    --  -97.00  45.00-180.00   62
 38  ω    -54.00 -21.00   0.50    0.05    --  -97.00  45.00 -30.00   66
 39  ω    -54.00 -21.00   0.50    0.05    --  -97.00  45.00 150.00   66
 40  ω    -96.00 -71.00   0.50    0.05    --  -97.00  95.00  49.00   50
 41  ω   -112.00 -76.00   0.50    0.05    --  -97.00 125.00   0.00   72
 42  ω   -112.00 -85.00   0.50    0.05    --  -97.00 125.00  60.00   54
 43  ω    -80.00 -29.00   0.50    0.05    --  -97.00 125.00  60.00  102
 44  ω    -62.00 -27.00   0.50    0.05    --  -97.00 125.00   0.00   70
 45  ω    -65.00  21.00   0.50    0.05    --  -43.01  95.00  49.00  172
 46  ω    -58.00 -25.00   0.50    0.05    --  -97.00 111.00 -48.20   66
 47  ω   -108.00 -77.00   0.50    0.05    --  -97.00 111.00 -48.20   62
 48  ω   -126.00 -79.00   0.50    0.05    --  -97.00 144.00-148.51   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0330447000
_diffrn_orient_matrix_UB_12      -0.0851694000
_diffrn_orient_matrix_UB_13      -0.0093884000
_diffrn_orient_matrix_UB_21      -0.0056932000
_diffrn_orient_matrix_UB_22      0.0078162000
_diffrn_orient_matrix_UB_23      -0.0913843000
_diffrn_orient_matrix_UB_31      0.0854841000
_diffrn_orient_matrix_UB_32      0.0334541000
_diffrn_orient_matrix_UB_33      -0.0024592000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.750
_diffrn_reflns_theta_min         3.727
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       block
_exptl_crystal_F_000             2601
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(10)
_refine_ls_extinction_coef       0.00029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         969
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0741P)²+32.9356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                969
_reflns_number_total             969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06624c2.cif
_cod_data_source_block           1bz
_cod_depositor_comments
'Adding full bibliography for 1573695--1573696.cif.'
_cod_original_cell_volume        4717.88(8)
_cod_database_code               1573696
_shelx_shelxl_version_number     2018/3
_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_max   0.687
_shelx_estimated_absorpt_t_min   0.642
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.97(10)
 0.03(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 Br1-N2 \\sim Br1-N1
 with sigma of 0.02
4. Restrained planarity
 Br1, C1, N2, C2, N1
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C8) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1) = Uanis(N2) = Uanis(N1) = Uanis(C2)
Uanis(C8) = Uanis(C4) = Uanis(C5) = Uanis(C3) = Uanis(C6) = Uanis(C7)
6. Rigid body (RIGU) restrains
 N1, Zn1, C2, C1, Br1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
7. Others
 Fixed Sof: Br1(0.5) C1(0.5) N2(0.5) C6(0.25) H6(0.25) C5(0.25) H5(0.25)
 C4(0.25) H4(0.25) C3(0.25) H3(0.25) C8(0.25) H8(0.25) C7(0.25) H7(0.25)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C5(H5), C4(H4), C3(H3), C8(H8), C7(H7)
8.b Fitted hexagon refined as free rotating group:
 C6(C5,C4,C3,C8,C7)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.104
_oxdiff_exptl_absorpt_empirical_full_min 0.645
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, z'
'-y, -x, z'
'y, -x, -z'
'-y, x, -z'
'x, z, y'
'-x, z, -y'
'-x, -z, y'
'x, -z, -y'
'z, y, x'
'z, -y, -x'
'-z, y, -x'
'-z, -y, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+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
Zn1 Zn 0.500000 0.000000 0.250000 0.0181(5) Uani 1 4 d S T P . .
Br1 Br 0.35674(12) 0.17514(11) 0.23149(11) 0.0520(7) Uani 0.5 1 d D . P A -1
N1 N 0.4147(3) 0.0398(3) 0.3216(3) 0.0207(8) Uani 1 1 d D . . . .
C2 C 0.3882(3) 0.0059(6) 0.3882(3) 0.0207(8) Uani 1 2 d S T P . .
H2 H 0.413681 -0.036977 0.413681 0.025 Uiso 1 2 calc R U P . .
C1 C 0.3544(7) 0.1001(8) 0.3156(7) 0.0207(8) Uani 0.5 1 d . . P A -1
N2 N 0.2983(7) 0.0980(7) 0.3679(6) 0.0207(8) Uani 0.5 1 d D . P A -1
C6 C 0.414(3) 0.239(4) 0.446(3) 0.131(13) Uani 0.25 1 d G U P B -1
H6 H 0.360829 0.251045 0.433086 0.157 Uiso 0.25 1 calc R U P B -1
C5 C 0.473(3) 0.247(3) 0.388(2) 0.131(13) Uani 0.25 1 d G U P B -1
H5 H 0.459440 0.264334 0.336139 0.157 Uiso 0.25 1 calc R U P B -1
C4 C 0.552(3) 0.230(5) 0.406(3) 0.131(13) Uani 0.25 1 d G U P B -1
H4 H 0.591730 0.235458 0.367205 0.157 Uiso 0.25 1 calc R U P B -1
C3 C 0.572(3) 0.205(4) 0.483(3) 0.131(13) Uani 0.25 1 d G U P B -1
H3 H 0.625409 0.193294 0.495218 0.157 Uiso 0.25 1 calc R U P B -1
C8 C 0.513(4) 0.197(2) 0.541(3) 0.131(13) Uani 0.25 1 d G U P B -1
H8 H 0.526798 0.180005 0.592166 0.157 Uiso 0.25 1 calc R U P B -1
C7 C 0.434(3) 0.214(5) 0.522(3) 0.131(13) Uani 0.25 1 d G U P B -1
H7 H 0.394508 0.208880 0.561101 0.157 Uiso 0.25 1 calc R U P B -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'
Br Br -0.6763 1.2805 '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'
Zn Zn -1.5491 0.6778 '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
_geom_angle_publ_flag
N1 Zn1 N1 111.48(15) . 40_545 ?
N1 Zn1 N1 111.49(15) 40_545 2_655 ?
N1 Zn1 N1 111.49(15) . 39 ?
N1 Zn1 N1 105.5(3) 40_545 39 ?
N1 Zn1 N1 111.49(15) 2_655 39 ?
N1 Zn1 N1 105.5(3) . 2_655 ?
C2 N1 Zn1 127.3(5) . . ?
C2 N1 C1 97.2(7) . . ?
C1 N1 Zn1 134.7(6) . . ?
N1 C2 N1 112.3(8) 21 . ?
N1 C2 H2 123.9 . . ?
N1 C2 H2 123.9 21 . ?
N1 C1 Br1 120.6(8) . . ?
N2 C1 Br1 122.8(12) . . ?
N2 C1 N1 116.6(13) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C8 120.0 . . ?
C8 C3 H3 120.0 . . ?
C3 C8 H8 120.0 . . ?
C3 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.984(5) . ?
Zn1 N1 1.984(5) 40_545 ?
Zn1 N1 1.984(5) 2_655 ?
Zn1 N1 1.984(5) 39 ?
Br1 C1 1.891(13) . ?
N1 C2 1.329(7) . ?
N1 C1 1.433(14) . ?
C2 H2 0.9400 . ?
C1 N2 1.288(16) . ?
C6 H6 0.9400 . ?
C6 C5 1.3900 . ?
C6 C7 1.3900 . ?
C5 H5 0.9400 . ?
C5 C4 1.3900 . ?
C4 H4 0.9400 . ?
C4 C3 1.3900 . ?
C3 H3 0.9400 . ?
C3 C8 1.3900 . ?
C8 H8 0.9400 . ?
C8 C7 1.3900 . ?
C7 H7 0.9400 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C2 N1 -168.9(3) . . . 21 ?
Zn1 N1 C1 Br1 -11.7(12) . . . . ?
Zn1 N1 C1 N2 165.7(8) . . . . ?
C2 N1 C1 Br1 178.5(7) . . . . ?
C2 N1 C1 N2 -4.1(13) . . . . ?
C1 N1 C2 N1 2.0(10) . . . 21 ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C5 C4 C3 C8 0.0 . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C3 C8 C7 C6 0.0 . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(10)
2 0.03(10)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 149.5 41.2 '0.96 C6H6'
2 0.500 0.500 0.500 149.5 41.2 '0.96 C6H6'
