#------------------------------------------------------------------------------
#$Date: 2022-11-30 01:35:34 +0200 (Wed, 30 Nov 2022) $
#$Revision: 279631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245925.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_7245925
loop_
_publ_author_name
'Zhang, Zhen-Wei'
'Hu, Hui'
'Wang, Ming-Zhen'
'Zhang, Qing'
'Zhou, Wen-Feng'
'Zhang, Yan-Kai'
'Yang, Xin-Yi'
'Liu, Xue-Ying'
'Zhang, Yong-Zheng'
'Geng, Longlong'
'Liu, Zhong-Min'
'Zhang, Da-Shuai'
'Zhuang, Shujuan'
'Wei, Rong-Min'
'Zhang, Xiuling'
_publ_section_title
;
 Acid-directed synthesis of three Cd-based metal--organic frameworks with
 luminescence and catalytic CO2 transformation properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01327D
_journal_year                    2022
_chemical_formula_moiety         'C64 H46 Cd3 N12 O14'
_chemical_formula_sum            'C64 H46 Cd3 N12 O14'
_chemical_formula_weight         1544.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-19 deposited with the CCDC.	2022-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.372(3)
_cell_angle_beta                 63.205(3)
_cell_angle_gamma                73.101(3)
_cell_formula_units_Z            1
_cell_length_a                   12.933(2)
_cell_length_b                   13.250(2)
_cell_length_c                   13.770(2)
_cell_measurement_reflns_used    6051
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.84
_cell_volume                     2008.5(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13632
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.304
_diffrn_reflns_theta_min         1.612
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_refine_diff_density_max         1.955
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0481
_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)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6873
_reflns_number_total             8846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01327d2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2008.5(6)
_cod_database_code               7245925
_shelx_shelxl_version_number     2014/7
_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
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Rotating group:
 O5(H5a,H5b)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C31(H31), C32(H32)
;
_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'
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
Cd1 Cd 0.31680(2) 0.72846(2) 0.37424(2) 0.02918(11) Uani 1 1 d . . . . .
C1 C -0.0602(3) 0.2621(3) 0.6175(4) 0.0384(10) Uani 1 1 d . . . . .
H1 H -0.0923 0.3243 0.6526 0.046 Uiso 1 1 calc R . . . .
N1 N -0.1159(3) 0.2224(3) 0.5798(3) 0.0342(8) Uani 1 1 d . . . . .
O1 O 0.4790(4) 0.6401(3) 0.2174(3) 0.0777(13) Uani 1 1 d . . . . .
O2 O 0.3106(4) 0.5906(3) 0.2749(3) 0.0732(12) Uani 1 1 d . . . . .
N2 N 0.0489(3) 0.2013(3) 0.5988(3) 0.0343(8) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.0000 1.0000 0.05273(16) Uani 1 2 d S T P . .
C2 C -0.0394(4) 0.1328(3) 0.5354(4) 0.0448(11) Uani 1 1 d . . . . .
H2 H -0.0542 0.0884 0.5010 0.054 Uiso 1 1 calc R . . . .
O3 O 0.4446(3) 0.7916(2) 0.4008(3) 0.0499(9) Uani 1 1 d . . . . .
N3 N 0.4092(4) 0.0151(3) 0.8885(3) 0.0470(10) Uani 1 1 d . . . . .
C3 C 0.0631(4) 0.1170(3) 0.5486(4) 0.0459(12) Uani 1 1 d . . . . .
H3 H 0.1287 0.0603 0.5275 0.055 Uiso 1 1 calc R . . . .
C4 C 0.1326(3) 0.2221(3) 0.6300(4) 0.0347(9) Uani 1 1 d . . . . .
N4 N 0.3100(3) 0.0872(3) 0.7873(3) 0.0389(8) Uani 1 1 d . . . . .
O4 O 0.2696(3) 0.8815(3) 0.5049(3) 0.0632(11) Uani 1 1 d . . . . .
C5 C 0.1590(4) 0.3201(3) 0.6017(4) 0.0376(10) Uani 1 1 d . . . . .
H5 H 0.1254 0.3719 0.5610 0.045 Uiso 1 1 calc R . . . .
N5 N 0.2711(4) 0.4390(3) 0.6031(4) 0.0484(10) Uani 1 1 d . . . . .
O5 O 0.4722(4) 0.1861(3) 0.9851(3) 0.0656(10) Uani 1 1 d . . . . .
H5A H 0.4004 0.2153 1.0304 0.098 Uiso 1 1 d GR . . . .
H5B H 0.4737 0.2129 0.9210 0.098 Uiso 1 1 d GR . . . .
O6 O 0.6877(4) -0.0191(3) 0.8579(4) 0.0744(12) Uani 1 1 d . . . . .
N6 N 0.3067(3) 0.5914(3) 0.5085(3) 0.0443(9) Uani 1 1 d . . . . .
C6 C 0.2367(4) 0.3398(3) 0.6349(4) 0.0385(10) Uani 1 1 d . . . . .
O7 O 0.6584(4) 0.1433(3) 0.7775(3) 0.0695(11) Uani 1 1 d . . . . .
C7 C 0.2863(4) 0.2642(3) 0.6972(4) 0.0391(10) Uani 1 1 d . . . . .
H7 H 0.3367 0.2794 0.7208 0.047 Uiso 1 1 calc R . . . .
C8 C 0.2590(3) 0.1649(3) 0.7235(4) 0.0365(9) Uani 1 1 d . . . . .
C9 C 0.1812(4) 0.1434(3) 0.6909(4) 0.0394(10) Uani 1 1 d . . . . .
H9 H 0.1620 0.0777 0.7095 0.047 Uiso 1 1 calc R . . . .
C10 C 0.2701(4) 0.5066(3) 0.5174(4) 0.0425(11) Uani 1 1 d . . . . .
H10 H 0.2453 0.4944 0.4679 0.051 Uiso 1 1 calc R . . . .
C11 C 0.2907(8) 0.4909(7) 0.6688(8) 0.121(3) Uiso 1 1 d . U . . .
H11 H 0.2860 0.4698 0.7390 0.145 Uiso 1 1 calc R . . . .
C12 C 0.3197(8) 0.5843(7) 0.6025(8) 0.119(3) Uiso 1 1 d . U . . .
H12 H 0.3444 0.6341 0.6209 0.142 Uiso 1 1 calc R . . . .
C13 C 0.3016(5) -0.0167(4) 0.8153(5) 0.0557(14) Uani 1 1 d . . . . .
H13 H 0.2613 -0.0508 0.7953 0.067 Uiso 1 1 calc R . . . .
C14 C 0.3783(4) 0.0996(4) 0.8336(4) 0.0467(12) Uani 1 1 d . . . . .
H14 H 0.4003 0.1625 0.8264 0.056 Uiso 1 1 calc R . . . .
C15 C 0.3622(5) -0.0597(4) 0.8766(5) 0.0564(14) Uani 1 1 d . . . . .
H15 H 0.3710 -0.1294 0.9064 0.068 Uiso 1 1 calc R . . . .
C16 C 0.7175(5) 0.0527(5) 0.7842(5) 0.0598(14) Uani 1 1 d . . . . .
H16 H 0.7929 0.0359 0.7277 0.072 Uiso 1 1 calc R . . . .
C17 C 0.4123(5) 0.5939(4) 0.2061(4) 0.0529(13) Uani 1 1 d . . . . .
C18 C 0.4585(4) 0.5450(3) 0.0990(4) 0.0411(10) Uani 1 1 d . . . . .
C19 C 0.3997(4) 0.5861(3) 0.0293(4) 0.0388(10) Uani 1 1 d . . . . .
C20 C 0.2971(4) 0.6749(4) 0.0559(5) 0.0550(13) Uani 1 1 d . . . . .
H20 H 0.2677 0.7053 0.1213 0.066 Uiso 1 1 calc R . . . .
C21 C 0.2437(5) 0.7140(4) -0.0127(5) 0.0596(14) Uani 1 1 d . . . . .
H21 H 0.1784 0.7712 0.0058 0.072 Uiso 1 1 calc R . . . .
C22 C 0.2844(5) 0.6703(5) -0.1099(5) 0.0684(17) Uani 1 1 d . . . . .
H22 H 0.2457 0.6989 -0.1556 0.082 Uiso 1 1 calc R . . . .
C23 C 0.3804(5) 0.5859(4) -0.1411(5) 0.0548(13) Uani 1 1 d . . . . .
H23 H 0.4064 0.5576 -0.2069 0.066 Uiso 1 1 calc R . . . .
C24 C 0.4414(4) 0.5411(3) -0.0694(4) 0.0389(10) Uani 1 1 d . . . . .
C25 C 0.3805(4) 0.8644(3) 0.4615(4) 0.0372(10) Uani 1 1 d . . . . .
C26 C 0.5788(5) 0.7490(4) 0.6598(5) 0.0591(14) Uani 1 1 d . . . . .
H26 H 0.5840 0.6798 0.6913 0.071 Uiso 1 1 calc R . . . .
C27 C 0.5174(4) 0.7874(4) 0.5946(4) 0.0489(12) Uani 1 1 d . . . . .
H27 H 0.4820 0.7426 0.5818 0.059 Uiso 1 1 calc R . . . .
C28 C 0.5070(4) 0.8933(3) 0.5467(4) 0.0363(9) Uani 1 1 d . . . . .
C29 C 0.4424(3) 0.9346(3) 0.4824(4) 0.0344(9) Uani 1 1 d . . . . .
C30 C 0.4354(3) 1.0390(3) 0.4352(4) 0.0355(9) Uani 1 1 d . . . . .
C31 C 0.3740(4) 1.0799(4) 0.3668(4) 0.0463(11) Uani 1 1 d . . . . .
H31 H 0.3386 1.0365 0.3522 0.056 Uiso 1 1 calc R . . . .
C32 C 0.3667(5) 1.1822(5) 0.3227(5) 0.0598(14) Uani 1 1 d . . . . .
H32 H 0.3245 1.2075 0.2797 0.072 Uiso 1 1 calc R . . . .
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'
Cd Cd -0.8075 1.2024 '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'
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 Cd1 O1 130.05(13) 2_566 . ?
N1 Cd1 O2 83.24(12) 2_566 . ?
N1 Cd1 N6 95.63(13) 2_566 . ?
N1 Cd1 O7 87.80(13) 2_566 2_666 ?
O1 Cd1 O2 52.68(14) . . ?
O3 Cd1 N1 134.91(11) . 2_566 ?
O3 Cd1 O1 90.71(13) . . ?
O3 Cd1 O2 141.66(12) . . ?
O3 Cd1 N6 94.76(13) . . ?
O3 Cd1 O7 86.22(14) . 2_666 ?
N6 Cd1 O1 100.00(15) . . ?
N6 Cd1 O2 82.67(14) . . ?
N6 Cd1 O7 174.01(14) . 2_666 ?
O7 Cd1 O1 74.07(15) 2_666 . ?
O7 Cd1 O2 92.89(14) 2_666 . ?
N1 C1 N2 111.2(3) . . ?
C1 N1 Cd1 124.9(3) . 2_566 ?
C1 N1 C2 105.8(3) . . ?
C2 N1 Cd1 127.3(3) . 2_566 ?
C17 O1 Cd1 93.0(3) . . ?
C17 O2 Cd1 89.5(3) . . ?
C1 N2 C3 107.4(3) . . ?
C1 N2 C4 125.3(3) . . ?
C3 N2 C4 127.3(3) . . ?
N3 Cd2 N3 180.0(2) 2_657 . ?
N3 Cd2 O5 90.50(13) 2_657 2_657 ?
N3 Cd2 O5 89.50(13) . 2_657 ?
N3 Cd2 O5 89.50(13) 2_657 . ?
N3 Cd2 O5 90.50(13) . . ?
N3 Cd2 O6 93.45(15) . . ?
N3 Cd2 O6 93.45(15) 2_657 2_657 ?
N3 Cd2 O6 86.55(15) . 2_657 ?
N3 Cd2 O6 86.55(15) 2_657 . ?
O5 Cd2 O5 180.0 2_657 . ?
O6 Cd2 O5 92.08(15) 2_657 2_657 ?
O6 Cd2 O5 87.92(15) . 2_657 ?
O6 Cd2 O5 87.92(15) 2_657 . ?
O6 Cd2 O5 92.08(15) . . ?
O6 Cd2 O6 180.0 . 2_657 ?
N1 C2 C3 109.8(4) . . ?
C25 O3 Cd1 104.6(2) . . ?
C14 N3 Cd2 126.8(3) . . ?
C14 N3 C15 105.6(4) . . ?
C15 N3 Cd2 127.2(3) . . ?
N2 C3 C2 105.7(4) . . ?
C5 C4 N2 119.1(3) . . ?
C5 C4 C9 122.1(4) . . ?
C9 C4 N2 118.7(4) . . ?
C13 N4 C8 127.8(4) . . ?
C14 N4 C8 127.4(4) . . ?
C14 N4 C13 104.8(4) . . ?
C4 C5 C6 118.4(4) . . ?
C10 N5 C6 127.9(4) . . ?
C10 N5 C11 106.8(5) . . ?
C11 N5 C6 124.3(5) . . ?
C16 O6 Cd2 122.5(4) . . ?
C10 N6 Cd1 125.7(3) . . ?
C10 N6 C12 103.7(5) . . ?
C12 N6 Cd1 130.0(5) . . ?
C5 C6 N5 120.3(4) . . ?
C5 C6 C7 121.8(4) . . ?
C7 C6 N5 117.9(3) . . ?
C16 O7 Cd1 130.2(4) . 2_666 ?
C6 C7 C8 118.6(4) . . ?
C7 C8 N4 118.7(3) . . ?
C9 C8 N4 120.7(4) . . ?
C9 C8 C7 120.7(4) . . ?
C8 C9 C4 118.5(4) . . ?
N6 C10 N5 114.5(4) . . ?
N5 C11 C12 102.8(8) . . ?
N6 C12 C11 111.1(9) . . ?
C15 C13 N4 107.2(4) . . ?
N3 C14 N4 112.9(4) . . ?
C13 C15 N3 109.6(4) . . ?
O7 C16 O6 127.4(6) . . ?
O1 C17 C18 117.9(5) . . ?
O2 C17 O1 123.6(5) . . ?
O2 C17 C18 118.4(5) . . ?
C19 C18 C17 119.4(4) . . ?
C24 C18 C17 120.5(4) 2_665 . ?
C24 C18 C19 120.1(4) 2_665 . ?
C18 C19 C20 122.0(4) . . ?
C24 C19 C18 119.7(4) . . ?
C24 C19 C20 118.3(4) . . ?
C21 C20 C19 121.0(5) . . ?
C20 C21 C22 121.1(5) . . ?
C23 C22 C21 121.7(5) . . ?
C22 C23 C24 119.2(5) . . ?
C18 C24 C23 121.1(4) 2_665 . ?
C19 C24 C18 120.1(4) . 2_665 ?
C19 C24 C23 118.8(4) . . ?
O3 C25 O4 122.7(4) . . ?
O3 C25 C29 117.6(3) . . ?
O4 C25 C29 119.7(4) . . ?
C27 C26 C32 118.4(5) . 2_676 ?
C26 C27 C28 121.7(4) . . ?
C27 C28 C30 118.6(4) . 2_676 ?
C29 C28 C27 122.7(4) . . ?
C29 C28 C30 118.7(4) . 2_676 ?
C28 C29 C25 119.9(4) . . ?
C30 C29 C25 118.9(4) . . ?
C30 C29 C28 121.2(3) . . ?
C29 C30 C28 120.1(4) . 2_676 ?
C29 C30 C31 121.4(4) . . ?
C31 C30 C28 118.5(4) . 2_676 ?
C32 C31 C30 120.6(4) . . ?
C31 C32 C26 122.1(5) . 2_676 ?
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
Cd1 N1 2.297(3) 2_566 ?
Cd1 O1 2.437(4) . ?
Cd1 O2 2.530(4) . ?
Cd1 O3 2.244(3) . ?
Cd1 N6 2.302(4) . ?
Cd1 O7 2.374(4) 2_666 ?
C1 N1 1.317(5) . ?
C1 N2 1.343(5) . ?
N1 Cd1 2.297(3) 2_566 ?
N1 C2 1.352(5) . ?
O1 C17 1.268(7) . ?
O2 C17 1.234(7) . ?
N2 C3 1.355(5) . ?
N2 C4 1.440(5) . ?
Cd2 N3 2.268(4) 2_657 ?
Cd2 N3 2.268(4) . ?
Cd2 O5 2.366(3) . ?
Cd2 O5 2.366(3) 2_657 ?
Cd2 O6 2.313(4) 2_657 ?
Cd2 O6 2.313(4) . ?
C2 C3 1.369(6) . ?
O3 C25 1.246(5) . ?
N3 C14 1.287(6) . ?
N3 C15 1.372(6) . ?
C4 C5 1.374(6) . ?
C4 C9 1.389(6) . ?
N4 C8 1.424(5) . ?
N4 C13 1.376(6) . ?
N4 C14 1.359(5) . ?
O4 C25 1.248(5) . ?
C5 C6 1.378(5) . ?
N5 C6 1.433(5) . ?
N5 C10 1.333(6) . ?
N5 C11 1.384(10) . ?
O6 C16 1.247(6) . ?
N6 C10 1.306(5) . ?
N6 C12 1.360(10) . ?
C6 C7 1.387(6) . ?
O7 Cd1 2.374(4) 2_666 ?
O7 C16 1.233(6) . ?
C7 C8 1.396(6) . ?
C8 C9 1.386(5) . ?
C11 C12 1.418(12) . ?
C13 C15 1.339(6) . ?
C17 C18 1.523(6) . ?
C18 C19 1.415(6) . ?
C18 C24 1.413(6) 2_665 ?
C19 C20 1.451(6) . ?
C19 C24 1.405(6) . ?
C20 C21 1.350(7) . ?
C21 C22 1.380(8) . ?
C22 C23 1.372(7) . ?
C23 C24 1.463(6) . ?
C24 C18 1.413(6) 2_665 ?
C25 C29 1.529(5) . ?
C26 C27 1.386(7) . ?
C26 C32 1.415(7) 2_676 ?
C27 C28 1.421(6) . ?
C28 C29 1.409(6) . ?
C28 C30 1.438(5) 2_676 ?
C29 C30 1.400(6) . ?
C30 C28 1.438(5) 2_676 ?
C30 C31 1.424(6) . ?
C31 C32 1.364(7) . ?
C32 C26 1.415(7) 2_676 ?
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 -0.024 0.000 664 155 ' '
