#------------------------------------------------------------------------------
#$Date: 2021-09-04 22:55:35 +0300 (Sat, 04 Sep 2021) $
#$Revision: 268482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/34/7243477.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_7243477
loop_
_publ_author_name
'Peng, Shuang'
'Qi, Yan-Jie'
'Li, Xin-Hao'
'Sun, Cai'
'Li, Ling-Yun'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
'Zhang, Qichun'
_publ_section_title
;
 Two isomeric zeolite-like metal--organic frameworks with mechanically
 responsive luminescence emission and gas adsorption properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5753
_journal_page_last               5757
_journal_paper_doi               10.1039/D1CE00464F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C21 H12 Cd O7 P'
_chemical_formula_weight         519.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.728(3)
_cell_length_b                   13.165(2)
_cell_length_c                   30.085(6)
_cell_measurement_reflns_used    55855
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      25.0035
_cell_measurement_theta_min      2.6925
_cell_volume                     9398(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52466
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         1.894
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         8320
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0900P)²+4.1777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6744
_reflns_number_total             8320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00464f2.cif
_cod_data_source_block           ps2_123_6_0m
_cod_database_code               7243477
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.59616(2) 0.71043(2) 0.37694(2) 0.03779(12) Uani 1 1 d . . . . .
P1 P 0.55859(3) 0.44501(7) 0.36780(2) 0.0381(2) Uani 1 1 d . . . . .
O1 O 0.55834(9) 0.55708(18) 0.36403(7) 0.0462(5) Uani 1 1 d . . . . .
O2 O 0.80672(10) 0.1891(2) 0.36638(9) 0.0510(6) Uani 1 1 d . . . . .
O3 O 0.83587(9) 0.3384(2) 0.38922(8) 0.0534(6) Uani 1 1 d . . . . .
O4 O 0.46262(10) 0.2608(2) 0.56326(7) 0.0570(6) Uani 1 1 d . . . . .
O5 O 0.39147(10) 0.3616(2) 0.54691(8) 0.0604(7) Uani 1 1 d . . . . .
O6 O 0.46576(12) 0.3058(2) 0.16487(8) 0.0674(8) Uani 1 1 d . . . . .
O7 O 0.40547(11) 0.2208(3) 0.20458(10) 0.0781(11) Uani 1 1 d . . . . .
C1 C 0.73817(14) 0.3189(3) 0.37478(9) 0.0410(7) Uani 1 1 d . . . . .
C2 C 0.52448(12) 0.3902(3) 0.32023(9) 0.0421(8) Uani 1 1 d . . . . .
C3 C 0.79711(15) 0.2781(3) 0.37696(10) 0.0426(8) Uani 1 1 d . . . . .
C4 C 0.52192(12) 0.4017(3) 0.41668(9) 0.0401(7) Uani 1 1 d . . . . .
C5 C 0.62862(13) 0.3927(3) 0.37000(9) 0.0398(7) Uani 1 1 d . . . . .
C6 C 0.44630(15) 0.2786(3) 0.20152(12) 0.0522(9) Uani 1 1 d . . . . .
C7 C 0.43781(14) 0.3210(3) 0.53730(11) 0.0477(8) Uani 1 1 d . . . . .
C8 C 0.46581(13) 0.3466(3) 0.49411(10) 0.0439(8) Uani 1 1 d . . . . .
C9 C 0.47328(13) 0.3183(3) 0.24363(11) 0.0460(8) Uani 1 1 d . . . . .
C10 C 0.72565(15) 0.4142(3) 0.38998(14) 0.0602(10) Uani 1 1 d . . . . .
H10 H 0.7541 0.4544 0.4019 0.072 Uiso 1 1 calc R U . . .
C11 C 0.69540(14) 0.2586(3) 0.35855(14) 0.0584(10) Uani 1 1 d . . . . .
H11 H 0.7032 0.1923 0.3497 0.070 Uiso 1 1 calc R U . . .
C12 C 0.67068(15) 0.4520(3) 0.38777(14) 0.0615(10) Uani 1 1 d . . . . .
H12 H 0.6626 0.5169 0.3982 0.074 Uiso 1 1 calc R U . . .
C13 C 0.64104(15) 0.2956(3) 0.35533(15) 0.0621(11) Uani 1 1 d . . . . .
H13 H 0.6128 0.2552 0.3433 0.075 Uiso 1 1 calc R U . . .
C14 C 0.53928(18) 0.3200(3) 0.44074(13) 0.0694(12) Uani 1 1 d . . . . .
H14 H 0.5703 0.2828 0.4312 0.083 Uiso 1 1 calc R U . . .
C15 C 0.47637(15) 0.4573(3) 0.43159(12) 0.0669(12) Uani 1 1 d . . . . .
H15 H 0.4645 0.5141 0.4158 0.080 Uiso 1 1 calc R U . . .
C16 C 0.51113(18) 0.2914(3) 0.47952(13) 0.0699(13) Uani 1 1 d . . . . .
H16 H 0.5231 0.2348 0.4954 0.084 Uiso 1 1 calc R U . . .
C17 C 0.44836(15) 0.4290(4) 0.46974(12) 0.0698(12) Uani 1 1 d . . . . .
H17 H 0.4172 0.4661 0.4791 0.084 Uiso 1 1 calc R U . . .
C18 C 0.4854(2) 0.3174(4) 0.32195(13) 0.0883(16) Uani 1 1 d . . . . .
H18 H 0.4750 0.2906 0.3493 0.106 Uiso 1 1 calc R U . . .
C19 C 0.4598(2) 0.2807(4) 0.28322(14) 0.0931(18) Uani 1 1 d . U . . .
H19 H 0.4330 0.2294 0.2852 0.112 Uiso 1 1 calc R U . . .
C20 C 0.5349(2) 0.4341(5) 0.28037(19) 0.1017(16) Uani 1 1 d . U . . .
H20 H 0.5585 0.4904 0.2786 0.122 Uiso 1 1 calc R U . . .
C21 C 0.5101(2) 0.3949(5) 0.2418(2) 0.1034(17) Uani 1 1 d . U . . .
H21 H 0.5195 0.4227 0.2144 0.124 Uiso 1 1 calc R U . . .
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'
Cd Cd -0.8075 1.2024 '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'
P P 0.1023 0.0942 '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'
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
O1 Cd1 O6 98.09(9) . 3_655 ?
O1 Cd1 O4 92.35(9) . 5_666 ?
O6 Cd1 O4 87.18(9) 3_655 5_666 ?
O1 Cd1 O2 105.20(8) . 8_765 ?
O6 Cd1 O2 128.17(10) 3_655 8_765 ?
O4 Cd1 O2 136.03(9) 5_666 8_765 ?
O1 Cd1 O3 160.46(8) . 8_765 ?
O6 Cd1 O3 97.59(10) 3_655 8_765 ?
O4 Cd1 O3 100.00(9) 5_666 8_765 ?
O2 Cd1 O3 55.59(9) 8_765 8_765 ?
O1 Cd1 O7 82.58(10) . 3_655 ?
O6 Cd1 O7 54.20(9) 3_655 3_655 ?
O4 Cd1 O7 139.43(8) 5_666 3_655 ?
O2 Cd1 O7 83.50(9) 8_765 3_655 ?
O3 Cd1 O7 97.31(10) 8_765 3_655 ?
O1 Cd1 O5 82.19(9) . 5_666 ?
O6 Cd1 O5 141.46(9) 3_655 5_666 ?
O4 Cd1 O5 54.41(8) 5_666 5_666 ?
O2 Cd1 O5 87.90(8) 8_765 5_666 ?
O3 Cd1 O5 92.70(9) 8_765 5_666 ?
O7 Cd1 O5 159.89(11) 3_655 5_666 ?
O1 Cd1 C3 132.53(10) . 8_765 ?
O6 Cd1 C3 114.88(10) 3_655 8_765 ?
O4 Cd1 C3 121.03(10) 5_666 8_765 ?
O2 Cd1 C3 27.37(10) 8_765 8_765 ?
O3 Cd1 C3 28.23(9) 8_765 8_765 ?
O7 Cd1 C3 89.81(9) 3_655 8_765 ?
O5 Cd1 C3 90.86(8) 5_666 8_765 ?
O1 Cd1 C6 89.92(10) . 3_655 ?
O6 Cd1 C6 27.19(10) 3_655 3_655 ?
O4 Cd1 C6 113.49(10) 5_666 3_655 ?
O2 Cd1 C6 106.64(10) 8_765 3_655 ?
O3 Cd1 C6 98.82(10) 8_765 3_655 ?
O7 Cd1 C6 27.02(10) 3_655 3_655 ?
O5 Cd1 C6 164.91(9) 5_666 3_655 ?
C3 Cd1 C6 103.90(10) 8_765 3_655 ?
O1 Cd1 C7 84.78(10) . 5_666 ?
O6 Cd1 C7 114.16(10) 3_655 5_666 ?
O4 Cd1 C7 27.27(10) 5_666 5_666 ?
O2 Cd1 C7 113.56(10) 8_765 5_666 ?
O3 Cd1 C7 99.31(9) 8_765 5_666 ?
O7 Cd1 C7 161.03(9) 3_655 5_666 ?
O5 Cd1 C7 27.30(9) 5_666 5_666 ?
C3 Cd1 C7 109.15(9) 8_765 5_666 ?
C6 Cd1 C7 139.45(11) 3_655 5_666 ?
O1 P1 C2 109.75(14) . . ?
O1 P1 C5 112.84(14) . . ?
C2 P1 C5 106.95(14) . . ?
O1 P1 C4 112.08(15) . . ?
C2 P1 C4 107.81(14) . . ?
C5 P1 C4 107.15(14) . . ?
P1 O1 Cd1 151.94(13) . . ?
C3 O2 Cd1 91.9(2) . 8_755 ?
C3 O3 Cd1 90.2(2) . 8_755 ?
C7 O4 Cd1 95.6(2) . 5_666 ?
C7 O5 Cd1 87.0(2) . 5_666 ?
C6 O6 Cd1 95.2(2) . 3_645 ?
C6 O7 Cd1 88.4(2) . 3_645 ?
C10 C1 C11 119.2(3) . . ?
C10 C1 C3 121.1(3) . . ?
C11 C1 C3 119.7(3) . . ?
C18 C2 C20 117.9(4) . . ?
C18 C2 P1 124.8(3) . . ?
C20 C2 P1 116.9(3) . . ?
O2 C3 O3 122.3(3) . . ?
O2 C3 C1 120.0(3) . . ?
O3 C3 C1 117.7(3) . . ?
O2 C3 Cd1 60.73(18) . 8_755 ?
O3 C3 Cd1 61.59(18) . 8_755 ?
C1 C3 Cd1 177.0(2) . 8_755 ?
C14 C4 C15 118.9(3) . . ?
C14 C4 P1 122.6(2) . . ?
C15 C4 P1 118.4(3) . . ?
C12 C5 C13 119.6(3) . . ?
C12 C5 P1 117.8(3) . . ?
C13 C5 P1 122.6(3) . . ?
O7 C6 O6 122.2(3) . . ?
O7 C6 C9 118.8(3) . . ?
O6 C6 C9 119.0(3) . . ?
O7 C6 Cd1 64.57(19) . 3_645 ?
O6 C6 Cd1 57.63(18) . 3_645 ?
C9 C6 Cd1 176.4(3) . 3_645 ?
O5 C7 O4 122.3(3) . . ?
O5 C7 C8 119.5(3) . . ?
O4 C7 C8 118.2(3) . . ?
O5 C7 Cd1 65.75(17) . 5_666 ?
O4 C7 Cd1 57.13(17) . 5_666 ?
C8 C7 Cd1 169.5(2) . 5_666 ?
C16 C8 C17 119.0(3) . . ?
C16 C8 C7 120.4(3) . . ?
C17 C8 C7 120.5(3) . . ?
C19 C9 C21 118.3(4) . . ?
C19 C9 C6 121.3(3) . . ?
C21 C9 C6 120.3(4) . . ?
C1 C10 C12 120.9(3) . . ?
C1 C11 C13 120.6(4) . . ?
C5 C12 C10 119.6(4) . . ?
C5 C13 C11 120.2(3) . . ?
C4 C14 C16 120.9(3) . . ?
C17 C15 C4 120.3(4) . . ?
C8 C16 C14 120.0(4) . . ?
C8 C17 C15 120.9(3) . . ?
C2 C18 C19 121.1(4) . . ?
C9 C19 C18 120.8(4) . . ?
C2 C20 C21 120.0(5) . . ?
C9 C21 C20 121.3(5) . . ?
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 O1 2.243(2) . ?
Cd1 O6 2.306(2) 3_655 ?
Cd1 O4 2.308(2) 5_666 ?
Cd1 O2 2.343(2) 8_765 ?
Cd1 O3 2.361(3) 8_765 ?
Cd1 O7 2.457(3) 3_655 ?
Cd1 O5 2.497(2) 5_666 ?
Cd1 C3 2.684(4) 8_765 ?
Cd1 C6 2.719(3) 3_655 ?
Cd1 C7 2.735(3) 5_666 ?
P1 O1 1.480(3) . ?
P1 C2 1.796(3) . ?
P1 C5 1.800(3) . ?
P1 C4 1.801(3) . ?
O2 C3 1.235(4) . ?
O2 Cd1 2.343(2) 8_755 ?
O3 C3 1.270(4) . ?
O3 Cd1 2.361(2) 8_755 ?
O4 C7 1.259(4) . ?
O4 Cd1 2.308(2) 5_666 ?
O5 C7 1.256(4) . ?
O5 Cd1 2.497(2) 5_666 ?
O6 C6 1.248(4) . ?
O6 Cd1 2.306(2) 3_645 ?
O7 C6 1.236(4) . ?
O7 Cd1 2.457(3) 3_645 ?
C1 C10 1.369(5) . ?
C1 C11 1.378(5) . ?
C1 C3 1.500(5) . ?
C2 C18 1.334(5) . ?
C2 C20 1.354(6) . ?
C3 Cd1 2.684(4) 8_755 ?
C4 C14 1.361(5) . ?
C4 C15 1.380(5) . ?
C5 C12 1.376(5) . ?
C5 C13 1.384(5) . ?
C6 C9 1.513(4) . ?
C6 Cd1 2.719(3) 3_645 ?
C7 C8 1.498(4) . ?
C7 Cd1 2.735(3) 5_666 ?
C8 C16 1.370(5) . ?
C8 C17 1.373(5) . ?
C9 C19 1.329(5) . ?
C9 C21 1.336(6) . ?
C10 C12 1.398(5) . ?
C11 C13 1.382(5) . ?
C14 C16 1.396(5) . ?
C15 C17 1.378(5) . ?
C18 C19 1.400(5) . ?
C20 C21 1.398(7) . ?
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
C2 P1 O1 Cd1 -149.6(3) . . . . ?
C5 P1 O1 Cd1 -30.4(3) . . . . ?
C4 P1 O1 Cd1 90.6(3) . . . . ?
O1 P1 C2 C18 -132.6(4) . . . . ?
C5 P1 C2 C18 104.7(4) . . . . ?
C4 P1 C2 C18 -10.3(4) . . . . ?
O1 P1 C2 C20 39.7(4) . . . . ?
C5 P1 C2 C20 -83.0(4) . . . . ?
C4 P1 C2 C20 162.0(3) . . . . ?
Cd1 O2 C3 O3 -2.2(3) 8_755 . . . ?
Cd1 O2 C3 C1 176.6(2) 8_755 . . . ?
Cd1 O3 C3 O2 2.2(3) 8_755 . . . ?
Cd1 O3 C3 C1 -176.7(2) 8_755 . . . ?
C10 C1 C3 O2 174.2(3) . . . . ?
C11 C1 C3 O2 -3.7(5) . . . . ?
C10 C1 C3 O3 -6.9(5) . . . . ?
C11 C1 C3 O3 175.2(3) . . . . ?
O1 P1 C4 C14 -143.5(3) . . . . ?
C2 P1 C4 C14 95.6(3) . . . . ?
C5 P1 C4 C14 -19.2(4) . . . . ?
O1 P1 C4 C15 32.7(3) . . . . ?
C2 P1 C4 C15 -88.2(3) . . . . ?
C5 P1 C4 C15 157.0(3) . . . . ?
O1 P1 C5 C12 28.7(3) . . . . ?
C2 P1 C5 C12 149.5(3) . . . . ?
C4 P1 C5 C12 -95.1(3) . . . . ?
O1 P1 C5 C13 -152.4(3) . . . . ?
C2 P1 C5 C13 -31.6(3) . . . . ?
C4 P1 C5 C13 83.8(3) . . . . ?
Cd1 O7 C6 O6 1.7(4) 3_645 . . . ?
Cd1 O7 C6 C9 -178.7(3) 3_645 . . . ?
Cd1 O6 C6 O7 -1.8(4) 3_645 . . . ?
Cd1 O6 C6 C9 178.6(3) 3_645 . . . ?
Cd1 O5 C7 O4 8.5(4) 5_666 . . . ?
Cd1 O5 C7 C8 -169.8(3) 5_666 . . . ?
Cd1 O4 C7 O5 -9.2(4) 5_666 . . . ?
Cd1 O4 C7 C8 169.1(3) 5_666 . . . ?
O5 C7 C8 C16 -169.1(4) . . . . ?
O4 C7 C8 C16 12.5(5) . . . . ?
Cd1 C7 C8 C16 73.2(16) 5_666 . . . ?
O5 C7 C8 C17 14.4(5) . . . . ?
O4 C7 C8 C17 -164.0(4) . . . . ?
Cd1 C7 C8 C17 -103.3(15) 5_666 . . . ?
O7 C6 C9 C19 10.4(6) . . . . ?
O6 C6 C9 C19 -170.0(4) . . . . ?
O7 C6 C9 C21 -167.4(4) . . . . ?
O6 C6 C9 C21 12.2(6) . . . . ?
C11 C1 C10 C12 -2.3(6) . . . . ?
C3 C1 C10 C12 179.8(3) . . . . ?
C10 C1 C11 C13 3.6(6) . . . . ?
C3 C1 C11 C13 -178.5(4) . . . . ?
C13 C5 C12 C10 1.2(6) . . . . ?
P1 C5 C12 C10 -179.9(3) . . . . ?
C1 C10 C12 C5 -0.1(6) . . . . ?
C12 C5 C13 C11 0.0(6) . . . . ?
P1 C5 C13 C11 -178.8(3) . . . . ?
C1 C11 C13 C5 -2.5(6) . . . . ?
C15 C4 C14 C16 1.0(7) . . . . ?
P1 C4 C14 C16 177.3(4) . . . . ?
C14 C4 C15 C17 -1.3(6) . . . . ?
P1 C4 C15 C17 -177.7(3) . . . . ?
C17 C8 C16 C14 0.9(7) . . . . ?
C7 C8 C16 C14 -175.7(4) . . . . ?
C4 C14 C16 C8 -0.8(7) . . . . ?
C16 C8 C17 C15 -1.2(6) . . . . ?
C7 C8 C17 C15 175.4(4) . . . . ?
C4 C15 C17 C8 1.4(7) . . . . ?
C20 C2 C18 C19 6.0(8) . . . . ?
P1 C2 C18 C19 178.3(4) . . . . ?
C21 C9 C19 C18 -2.8(8) . . . . ?
C6 C9 C19 C18 179.4(5) . . . . ?
C2 C18 C19 C9 -0.8(9) . . . . ?
C18 C2 C20 C21 -7.7(7) . . . . ?
P1 C2 C20 C21 179.5(4) . . . . ?
C19 C9 C21 C20 1.0(8) . . . . ?
C6 C9 C21 C20 178.9(4) . . . . ?
C2 C20 C21 C9 4.3(8) . . . . ?
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
1 0.000 -0.020 -0.001 6253.6 861.1
