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#$Date: 2024-10-06 10:11:23 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572303.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_1572303
loop_
_publ_author_name
'Xia, Guomin'
'Zhou, Chunlei'
'Xiao, Xingliang'
'Yang, Yang'
'Yu, Fuqing'
'Wang, Hongming'
_publ_section_title
;
 Self-correcting mismatches in metastable hydrogen-bonded organic
 frameworks with an 11-fold interpenetrated array.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14336
_journal_page_last               14343
_journal_paper_doi               10.1039/d4sc02751e
_journal_volume                  15
_journal_year                    2024
_chemical_compound_source        3,3',6,6'-tetrabromo-9,9'-bicarbazole
_chemical_formula_moiety         'C68 H36 N6 O4'
_chemical_formula_sum            'C68 H36 N6 O4'
_chemical_formula_weight         1001.03
_chemical_name_common            BC-4Np
_chemical_name_systematic
6,6',6'',6'''-([9,9'-bicarbazole]-3,3',6,6'-tetrayl)tetrakis(benzo[cd]indol-2(1H)-one)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-24
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-12-14 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.381(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.685(3)
_cell_length_b                   30.037(8)
_cell_length_c                   16.640(4)
_cell_measurement_reflns_used    6065
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      51.201
_cell_measurement_theta_min      3.543
_cell_volume                     5509(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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_temperature      150.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13692
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        51.468
_diffrn_reflns_theta_max         51.468
_diffrn_reflns_theta_min         3.544
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.4910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1246 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.6546.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'SCSC from NCU-HOF1'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0636
_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)+(0.1092P)²+2.2568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3107
_reflns_number_total             4506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02751e2.cif
_cod_data_source_block           11_sq
_cod_depositor_comments
'Adding full bibliography for 1572302--1572305.cif.'
_cod_database_code               1572303
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid bond restraints
 C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C27, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C29(H29),
  C30(H30), C31(H31)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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_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
O1 O 0.75001(19) 0.69227(8) 0.01305(11) 0.0739(6) Uani 1 1 d . . . . .
O2 O 0.09625(19) 0.44758(8) 0.54060(16) 0.0925(8) Uani 1 1 d . . . . .
N1 N 0.95008(18) 0.65979(10) 0.71356(13) 0.0711(8) Uani 1 1 d . . . . .
N2 N 0.80362(18) 0.74430(8) 0.12092(13) 0.0570(6) Uani 1 1 d . . . . .
H2 H 0.798690 0.768328 0.089694 0.068 Uiso 1 1 calc R U . . .
N3 N 0.1448(2) 0.52166(10) 0.53564(17) 0.0801(8) Uani 1 1 d . . . . .
H3 H 0.070837 0.532431 0.514229 0.096 Uiso 1 1 calc R U . . .
C1 C 0.7832(2) 0.70200(11) 0.08912(16) 0.0593(7) Uani 1 1 d . . . . .
C2 C 0.8060(2) 0.67215(11) 0.16400(16) 0.0592(7) Uani 1 1 d . . . . .
C3 C 0.8338(2) 0.70017(10) 0.23435(15) 0.0524(7) Uani 1 1 d . . . . .
C4 C 0.8335(2) 0.74443(10) 0.21003(16) 0.0516(7) Uani 1 1 d . . . . .
C5 C 0.8587(2) 0.77683(11) 0.27000(17) 0.0610(7) Uani 1 1 d . . . . .
H5 H 0.861141 0.807305 0.255368 0.073 Uiso 1 1 calc R U . . .
C6 C 0.8816(2) 0.76324(11) 0.35607(17) 0.0623(7) Uani 1 1 d . U . . .
H6 H 0.898888 0.785725 0.398583 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8802(2) 0.71987(11) 0.38153(15) 0.0565(7) Uani 1 1 d . U . . .
C8 C 0.8573(2) 0.68596(10) 0.31852(15) 0.0531(7) Uani 1 1 d . . . . .
C9 C 0.8572(3) 0.63938(12) 0.32789(18) 0.0683(8) Uani 1 1 d . . . . .
H9 H 0.875251 0.627047 0.383297 0.082 Uiso 1 1 calc R U . . .
C10 C 0.8316(3) 0.61125(13) 0.2589(2) 0.0815(10) Uani 1 1 d . . . . .
H10 H 0.832742 0.580013 0.268083 0.098 Uiso 1 1 calc R U . . .
C11 C 0.8039(3) 0.62737(12) 0.1753(2) 0.0782(9) Uani 1 1 d . . . . .
H11 H 0.784350 0.607580 0.128138 0.094 Uiso 1 1 calc R U . . .
C12 C 0.9001(2) 0.70772(11) 0.47176(15) 0.0618(8) Uani 1 1 d . . . . .
C13 C 1.0051(2) 0.72070(13) 0.53633(17) 0.0760(10) Uani 1 1 d . . . . .
H13 H 1.061118 0.739679 0.522745 0.091 Uiso 1 1 calc R U . . .
C14 C 1.0304(3) 0.70682(14) 0.61957(17) 0.0837(11) Uani 1 1 d . . . . .
H14 H 1.102879 0.715657 0.662901 0.100 Uiso 1 1 calc R U . . .
C15 C 0.9472(2) 0.67979(12) 0.63763(15) 0.0655(9) Uani 1 1 d . . . . .
C16 C 0.8162(2) 0.68149(11) 0.49204(15) 0.0602(8) Uani 1 1 d . . . . .
H16 H 0.742639 0.673421 0.448945 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7734(2) 0.63892(11) 0.61554(15) 0.0617(8) Uani 1 1 d . . . . .
C18 C 0.8467(2) 0.63400(11) 0.70113(16) 0.0623(8) Uani 1 1 d . . . . .
C19 C 0.8106(3) 0.60882(12) 0.75764(17) 0.0720(9) Uani 1 1 d . . . . .
H19 H 0.861500 0.605064 0.815067 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6967(3) 0.58916(12) 0.72728(17) 0.0710(9) Uani 1 1 d . . . . .
H20 H 0.670130 0.571402 0.764962 0.085 Uiso 1 1 calc R U . . .
C21 C 0.6193(2) 0.59457(11) 0.64299(17) 0.0654(8) Uani 1 1 d . . . . .
C22 C 0.6595(2) 0.61917(11) 0.58711(16) 0.0653(8) Uani 1 1 d . . . . .
H22 H 0.609172 0.622527 0.529424 0.078 Uiso 1 1 calc R U . . .
C23 C 0.4937(3) 0.57616(12) 0.61365(17) 0.0658(8) Uani 1 1 d . . . . .
C24 C 0.3971(2) 0.60347(12) 0.57895(17) 0.0668(8) Uani 1 1 d . . . . .
H24 H 0.414010 0.634074 0.573872 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2741(2) 0.59063(11) 0.54983(17) 0.0627(8) Uani 1 1 d . . . . .
H25 H 0.211071 0.611702 0.526967 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2500(2) 0.54700(12) 0.55588(17) 0.0651(8) Uani 1 1 d . . . . .
C27 C 0.3496(2) 0.51666(11) 0.59053(17) 0.0643(7) Uani 1 1 d . U . . .
C28 C 0.4698(2) 0.53025(12) 0.61890(18) 0.0650(8) Uani 1 1 d . . . . .
C29 C 0.5533(3) 0.49400(13) 0.6492(2) 0.0796(10) Uani 1 1 d . . . . .
H29 H 0.638086 0.499714 0.669703 0.095 Uiso 1 1 calc R U . . .
C30 C 0.5116(3) 0.45088(13) 0.6490(2) 0.0849(10) Uani 1 1 d . . . . .
H30 H 0.568688 0.427494 0.669185 0.102 Uiso 1 1 calc R U . . .
C31 C 0.3857(3) 0.44059(13) 0.6193(2) 0.0840(10) Uani 1 1 d . . . . .
H31 H 0.358738 0.410811 0.620144 0.101 Uiso 1 1 calc R U . . .
C32 C 0.3054(3) 0.47392(12) 0.58992(19) 0.0720(8) Uani 1 1 d . U . . .
C33 C 0.1724(3) 0.47671(14) 0.5539(2) 0.0802(10) Uani 1 1 d . . . . .
C34 C 0.8390(2) 0.66698(11) 0.57486(15) 0.0590(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 N1 C15 124.0(2) 2_756 . ?
N1 N1 C18 124.9(2) 2_756 . ?
C15 N1 C18 110.3(2) . . ?
C1 N2 H2 124.4 . . ?
C1 N2 C4 111.2(2) . . ?
C4 N2 H2 124.4 . . ?
C26 N3 H3 124.6 . . ?
C26 N3 C33 110.8(3) . . ?
C33 N3 H3 124.6 . . ?
O1 C1 N2 125.1(3) . . ?
O1 C1 C2 128.9(3) . . ?
N2 C1 C2 106.1(2) . . ?
C3 C2 C1 105.5(3) . . ?
C11 C2 C1 135.0(3) . . ?
C11 C2 C3 119.5(3) . . ?
C2 C3 C8 124.8(3) . . ?
C4 C3 C2 110.9(2) . . ?
C4 C3 C8 124.3(3) . . ?
C3 C4 N2 106.3(2) . . ?
C5 C4 N2 134.1(3) . . ?
C5 C4 C3 119.6(2) . . ?
C4 C5 H5 121.4 . . ?
C4 C5 C6 117.2(3) . . ?
C6 C5 H5 121.4 . . ?
C5 C6 H6 117.8 . . ?
C7 C6 C5 124.4(3) . . ?
C7 C6 H6 117.8 . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 C12 122.1(3) . . ?
C8 C7 C12 119.8(3) . . ?
C3 C8 C7 116.4(3) . . ?
C3 C8 C9 114.0(3) . . ?
C9 C8 C7 129.6(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C2 C11 C10 118.0(3) . . ?
C2 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C13 C12 C7 120.9(2) . . ?
C16 C12 C7 120.0(2) . . ?
C16 C12 C13 119.1(2) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 H14 121.1 . . ?
N1 C15 C34 107.6(2) . . ?
C14 C15 N1 130.4(2) . . ?
C14 C15 C34 121.9(2) . . ?
C12 C16 H16 119.9 . . ?
C34 C16 C12 120.3(2) . . ?
C34 C16 H16 119.9 . . ?
C18 C17 C34 107.2(2) . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 C34 133.2(2) . . ?
N1 C18 C17 107.4(2) . . ?
C19 C18 N1 130.7(2) . . ?
C19 C18 C17 121.8(3) . . ?
C18 C19 H19 121.3 . . ?
C18 C19 C20 117.3(2) . . ?
C20 C19 H19 121.3 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.4(3) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C23 121.4(3) . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C23 119.6(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C21 120.3(3) . . ?
C24 C23 C28 117.4(3) . . ?
C28 C23 C21 122.3(3) . . ?
C23 C24 H24 116.9 . . ?
C23 C24 C25 126.1(3) . . ?
C25 C24 H24 116.9 . . ?
C24 C25 H25 121.5 . . ?
C26 C25 C24 117.0(3) . . ?
C26 C25 H25 121.5 . . ?
N3 C26 C27 106.4(3) . . ?
C25 C26 N3 134.7(3) . . ?
C25 C26 C27 118.8(3) . . ?
C28 C27 C26 122.9(3) . . ?
C32 C27 C26 109.6(3) . . ?
C32 C27 C28 127.5(3) . . ?
C23 C28 C29 129.4(3) . . ?
C27 C28 C23 117.7(3) . . ?
C27 C28 C29 113.0(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(3) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.7(4) . . ?
C32 C31 H31 120.7 . . ?
C27 C32 C33 106.9(3) . . ?
C31 C32 C27 118.3(3) . . ?
C31 C32 C33 134.8(3) . . ?
O2 C33 N3 123.6(3) . . ?
O2 C33 C32 130.1(4) . . ?
N3 C33 C32 106.3(3) . . ?
C15 C34 C17 107.3(2) . . ?
C16 C34 C15 118.9(2) . . ?
C16 C34 C17 133.7(2) . . ?
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
O1 C1 1.230(3) . ?
O2 C33 1.215(4) . ?
N1 N1 1.376(4) 2_756 ?
N1 C15 1.389(3) . ?
N1 C18 1.391(4) . ?
N2 H2 0.8800 . ?
N2 C1 1.367(4) . ?
N2 C4 1.406(3) . ?
N3 H3 0.8800 . ?
N3 C26 1.388(4) . ?
N3 C33 1.398(5) . ?
C1 C2 1.485(4) . ?
C2 C3 1.390(4) . ?
C2 C11 1.359(5) . ?
C3 C4 1.389(4) . ?
C3 C8 1.401(3) . ?
C4 C5 1.354(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.427(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(4) . ?
C7 C8 1.422(4) . ?
C7 C12 1.486(3) . ?
C8 C9 1.408(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(4) . ?
C12 C16 1.384(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(4) . ?
C15 C34 1.401(3) . ?
C16 H16 0.9500 . ?
C16 C34 1.384(3) . ?
C17 C18 1.405(3) . ?
C17 C22 1.389(4) . ?
C17 C34 1.449(4) . ?
C18 C19 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(4) . ?
C21 C22 1.386(4) . ?
C21 C23 1.491(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.360(4) . ?
C23 C28 1.416(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.351(4) . ?
C26 C27 1.439(4) . ?
C27 C28 1.387(4) . ?
C27 C32 1.382(4) . ?
C28 C29 1.438(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.422(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.348(5) . ?
C32 C33 1.471(4) . ?
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
O1 C1 C2 C3 -176.2(3) . . . . ?
O1 C1 C2 C11 3.1(5) . . . . ?
N1 N1 C15 C14 -8.0(5) 2_756 . . . ?
N1 N1 C15 C34 170.7(2) 2_756 . . . ?
N1 N1 C18 C17 -172.3(2) 2_756 . . . ?
N1 N1 C18 C19 10.7(5) 2_756 . . . ?
N1 C15 C34 C16 -177.9(3) . . . . ?
N1 C15 C34 C17 1.3(4) . . . . ?
N1 C18 C19 C20 175.2(3) . . . . ?
N2 C1 C2 C3 2.3(3) . . . . ?
N2 C1 C2 C11 -178.4(3) . . . . ?
N2 C4 C5 C6 177.9(2) . . . . ?
N3 C26 C27 C28 -179.3(3) . . . . ?
N3 C26 C27 C32 0.9(3) . . . . ?
C1 N2 C4 C3 1.1(3) . . . . ?
C1 N2 C4 C5 -178.4(3) . . . . ?
C1 C2 C3 C4 -1.7(3) . . . . ?
C1 C2 C3 C8 177.5(2) . . . . ?
C1 C2 C11 C10 -179.9(3) . . . . ?
C2 C3 C4 N2 0.4(3) . . . . ?
C2 C3 C4 C5 -180.0(2) . . . . ?
C2 C3 C8 C7 -178.0(2) . . . . ?
C2 C3 C8 C9 3.3(3) . . . . ?
C3 C2 C11 C10 -0.7(4) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C3 C8 C9 C10 -2.2(4) . . . . ?
C4 N2 C1 O1 176.4(2) . . . . ?
C4 N2 C1 C2 -2.1(3) . . . . ?
C4 C3 C8 C7 1.1(3) . . . . ?
C4 C3 C8 C9 -177.6(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C5 C6 C7 C12 -177.7(2) . . . . ?
C6 C7 C8 C3 -2.2(3) . . . . ?
C6 C7 C8 C9 176.3(3) . . . . ?
C6 C7 C12 C13 -56.8(4) . . . . ?
C6 C7 C12 C16 126.1(3) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C7 C12 C13 C14 -174.6(3) . . . . ?
C7 C12 C16 C34 174.6(3) . . . . ?
C8 C3 C4 N2 -178.8(2) . . . . ?
C8 C3 C4 C5 0.8(4) . . . . ?
C8 C7 C12 C13 124.0(3) . . . . ?
C8 C7 C12 C16 -53.1(4) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C2 1.7(5) . . . . ?
C11 C2 C3 C4 178.9(3) . . . . ?
C11 C2 C3 C8 -1.9(4) . . . . ?
C12 C7 C8 C3 177.1(2) . . . . ?
C12 C7 C8 C9 -4.5(4) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C12 C16 C34 C15 0.9(5) . . . . ?
C12 C16 C34 C17 -178.0(3) . . . . ?
C13 C12 C16 C34 -2.5(5) . . . . ?
C13 C14 C15 N1 177.5(3) . . . . ?
C13 C14 C15 C34 -1.0(6) . . . . ?
C14 C15 C34 C16 0.9(5) . . . . ?
C14 C15 C34 C17 -179.9(3) . . . . ?
C15 N1 C18 C17 -2.2(4) . . . . ?
C15 N1 C18 C19 -179.3(3) . . . . ?
C16 C12 C13 C14 2.5(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 N1 C15 C14 -178.1(4) . . . . ?
C18 N1 C15 C34 0.6(4) . . . . ?
C18 C17 C22 C21 -0.4(5) . . . . ?
C18 C17 C34 C15 -2.6(4) . . . . ?
C18 C17 C34 C16 176.4(3) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C22 2.2(5) . . . . ?
C19 C20 C21 C23 -175.1(3) . . . . ?
C20 C21 C22 C17 -1.6(5) . . . . ?
C20 C21 C23 C24 122.9(3) . . . . ?
C20 C21 C23 C28 -58.4(4) . . . . ?
C21 C23 C24 C25 -179.1(3) . . . . ?
C21 C23 C28 C27 179.4(2) . . . . ?
C21 C23 C28 C29 -1.3(5) . . . . ?
C22 C17 C18 N1 -175.3(3) . . . . ?
C22 C17 C18 C19 2.1(5) . . . . ?
C22 C17 C34 C15 175.3(3) . . . . ?
C22 C17 C34 C16 -5.7(6) . . . . ?
C22 C21 C23 C24 -54.4(4) . . . . ?
C22 C21 C23 C28 124.4(3) . . . . ?
C23 C21 C22 C17 175.7(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C23 C28 C29 C30 -179.8(3) . . . . ?
C24 C23 C28 C27 -1.8(4) . . . . ?
C24 C23 C28 C29 177.5(3) . . . . ?
C24 C25 C26 N3 179.5(3) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C25 C26 C27 C32 -179.1(3) . . . . ?
C26 N3 C33 O2 -178.7(3) . . . . ?
C26 N3 C33 C32 1.1(4) . . . . ?
C26 C27 C28 C23 0.5(4) . . . . ?
C26 C27 C28 C29 -178.9(3) . . . . ?
C26 C27 C32 C31 179.3(3) . . . . ?
C26 C27 C32 C33 -0.2(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C27 C32 C33 O2 179.3(4) . . . . ?
C27 C32 C33 N3 -0.5(4) . . . . ?
C28 C23 C24 C25 2.1(4) . . . . ?
C28 C27 C32 C31 -0.5(5) . . . . ?
C28 C27 C32 C33 180.0(3) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C30 C31 C32 C27 -0.3(5) . . . . ?
C30 C31 C32 C33 179.0(3) . . . . ?
C31 C32 C33 O2 -0.1(7) . . . . ?
C31 C32 C33 N3 -179.9(4) . . . . ?
C32 C27 C28 C23 -179.7(3) . . . . ?
C32 C27 C28 C29 0.9(4) . . . . ?
C33 N3 C26 C25 178.8(3) . . . . ?
C33 N3 C26 C27 -1.3(3) . . . . ?
C34 C17 C18 N1 2.9(3) . . . . ?
C34 C17 C18 C19 -179.7(3) . . . . ?
C34 C17 C22 C21 -178.1(3) . . . . ?
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 0.000 0.183 0.250 108 16 ' '
2 0.000 0.495 0.250 117 20 ' '
3 0.000 0.505 0.750 117 20 ' '
4 0.000 0.817 0.750 107 16 ' '
5 0.500 0.005 0.750 117 20 ' '
6 0.500 0.995 0.250 117 20 ' '
7 0.500 0.317 0.750 107 16 ' '
8 0.500 0.683 0.250 108 16 ' '
