#------------------------------------------------------------------------------
#$Date: 2023-04-06 09:54:57 +0300 (Thu, 06 Apr 2023) $
#$Revision: 282454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107045.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_8107045
loop_
_publ_author_name
'Xu, Chunying'
'Chu, Wenjuan'
'Lei, Song'
'Yang, Xuechun'
_publ_section_title
;
 Crystal structure of poly[1,4-bis(2-methylbenzimidazol)butane-κ2
 N:N′)bis(4,4′-oxybis(benzoato-κ4
 O,O′:O′′,O′′′)dicadmium]
 monohydrate, C48H38Cd2N4O10
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              907
_journal_page_last               909
_journal_paper_doi               10.1515/ncrs-2016-0003
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C24 H19 Cd N2 O5'
_chemical_formula_sum            'C24 H19 Cd N2 O5'
_chemical_formula_weight         527.81
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.112(4)
_cell_length_b                   9.2100(18)
_cell_length_c                   22.977(5)
_cell_measurement_reflns_used    6969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8884
_cell_measurement_theta_min      1.7754
_cell_volume                     4671.8(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4347
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+4.7162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                3990
_reflns_number_total             4347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0003_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8107045
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.054823(9) 0.38723(2) 1.008342(9) 0.03296(10) Uani 1 1 d . . .
N1 N 0.13010(12) 0.2282(3) 1.02595(12) 0.0413(6) Uani 1 1 d . . .
N2 N 0.20242(13) 0.0685(3) 1.01008(14) 0.0515(7) Uani 1 1 d . . .
O1 O -0.17599(13) -0.0664(4) 0.76137(15) 0.0999(13) Uani 1 1 d . . .
O2 O -0.01252(12) 0.2631(3) 0.95376(13) 0.0686(8) Uani 1 1 d . . .
O3 O -0.08803(13) 0.4199(3) 0.94004(13) 0.0691(8) Uani 1 1 d . . .
O4 O 0.08127(14) 0.5118(3) 0.92995(12) 0.0744(9) Uani 1 1 d . . .
O5 O 0.00245(13) 0.6579(4) 0.91753(13) 0.0766(9) Uani 1 1 d . . .
C1 C 0.22397(16) 0.1506(4) 1.05691(18) 0.0535(9) Uani 1 1 d . . .
C2 C 0.27826(18) 0.1497(5) 1.0900(2) 0.0715(13) Uani 1 1 d . . .
H2 H 0.3094 0.0860 1.0823 0.086 Uiso 1 1 calc R . .
C3 C 0.2837(2) 0.2483(6) 1.1352(2) 0.0837(15) Uani 1 1 d . . .
H3 H 0.3195 0.2508 1.1585 0.100 Uiso 1 1 calc R . .
C4 C 0.2377(2) 0.3433(5) 1.1470(2) 0.0753(13) Uani 1 1 d . . .
H4 H 0.2430 0.4067 1.1784 0.090 Uiso 1 1 calc R . .
C5 C 0.18433(18) 0.3463(4) 1.11338(17) 0.0571(10) Uani 1 1 d . . .
H5 H 0.1535 0.4106 1.1214 0.068 Uiso 1 1 calc R . .
C6 C 0.17828(16) 0.2502(3) 1.06731(15) 0.0455(8) Uani 1 1 d . . .
C7 C 0.14619(17) 0.1180(3) 0.99313(17) 0.0482(9) Uani 1 1 d . . .
C8 C 0.10778(19) 0.0515(5) 0.94570(19) 0.0681(11) Uani 1 1 d . . .
H8A H 0.0903 -0.0367 0.9594 0.102 Uiso 1 1 calc R . .
H8B H 0.1320 0.0302 0.9134 0.102 Uiso 1 1 calc R . .
H8C H 0.0760 0.1177 0.9335 0.102 Uiso 1 1 calc R . .
C9 C 0.23644(18) -0.0481(4) 0.98354(19) 0.0625(11) Uani 1 1 d . . .
H9A H 0.2790 -0.0223 0.9853 0.075 Uiso 1 1 calc R . .
H9B H 0.2230 -0.0564 0.9428 0.075 Uiso 1 1 calc R . .
C10 C 0.22939(17) -0.1940(4) 1.01264(18) 0.0546(9) Uani 1 1 d . . .
H10A H 0.2391 -0.1847 1.0542 0.066 Uiso 1 1 calc R . .
H10B H 0.1877 -0.2259 1.0072 0.066 Uiso 1 1 calc R . .
C11 C 0.05375(18) 0.6158(4) 0.90615(16) 0.0494(9) Uani 1 1 d . . .
C12 C 0.08393(16) 0.6971(4) 0.85938(15) 0.0502(9) Uani 1 1 d . . .
C13 C 0.1400(2) 0.6615(7) 0.8431(3) 0.139(3) Uani 1 1 d . . .
H13 H 0.1593 0.5810 0.8600 0.167 Uiso 1 1 calc R . .
C14 C 0.05737(17) 0.8153(4) 0.83260(16) 0.0569(10) Uani 1 1 d . . .
H14 H 0.0188 0.8427 0.8424 0.068 Uiso 1 1 calc R . .
C15 C -0.06185(16) 0.3034(4) 0.93018(15) 0.0466(8) Uani 1 1 d . . .
C16 C -0.09257(15) 0.2021(4) 0.88659(15) 0.0465(8) Uani 1 1 d . . .
C17 C -0.1370(2) 0.2523(5) 0.84737(19) 0.0763(14) Uani 1 1 d . . .
H17 H -0.1497 0.3483 0.8496 0.092 Uiso 1 1 calc R . .
C18 C -0.1630(2) 0.1628(6) 0.8048(2) 0.0937(18) Uani 1 1 d . . .
H18 H -0.1918 0.1989 0.7774 0.112 Uiso 1 1 calc R . .
C19 C -0.14607(17) 0.0217(5) 0.80330(18) 0.0695(13) Uani 1 1 d . . .
C20 C -0.10366(18) -0.0338(4) 0.84276(18) 0.0618(11) Uani 1 1 d . . .
H20 H -0.0932 -0.1315 0.8417 0.074 Uiso 1 1 calc R . .
C21 C -0.07643(16) 0.0579(4) 0.88456(16) 0.0503(8) Uani 1 1 d . . .
H21 H -0.0471 0.0216 0.9113 0.060 Uiso 1 1 calc R . .
C22 C -0.14178(18) -0.1433(5) 0.7233(2) 0.0725(13) Uani 1 1 d . . .
C23 C -0.1692(2) -0.2596(8) 0.6977(3) 0.164(4) Uani 1 1 d . . .
H23 H -0.2079 -0.2864 0.7076 0.196 Uiso 1 1 calc R . .
C24 C -0.08605(18) -0.1043(4) 0.70864(17) 0.0581(10) Uani 1 1 d . . .
H24 H -0.0670 -0.0241 0.7260 0.070 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'
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'
Cd Cd -0.8075 1.2024 '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 Cd1 O5 86.74(13) . 5_567
O2 Cd1 O3 154.44(10) . 5_567
O5 Cd1 O3 85.76(13) 5_567 5_567
O2 Cd1 N1 103.56(10) . .
O5 Cd1 N1 100.95(10) 5_567 .
O3 Cd1 N1 101.85(10) 5_567 .
O2 Cd1 O4 90.39(12) . .
O5 Cd1 O4 154.05(11) 5_567 .
O3 Cd1 O4 85.81(12) 5_567 .
N1 Cd1 O4 104.79(10) . .
O2 Cd1 Cd1 77.66(7) . 5_567
O5 Cd1 Cd1 75.63(8) 5_567 5_567
O3 Cd1 Cd1 76.81(7) 5_567 5_567
N1 Cd1 Cd1 176.36(7) . 5_567
O4 Cd1 Cd1 78.56(8) . 5_567
C7 N1 C6 106.2(3) . .
C7 N1 Cd1 128.3(2) . .
C6 N1 Cd1 123.9(2) . .
C7 N2 C1 108.0(3) . .
C7 N2 C9 127.6(3) . .
C1 N2 C9 124.4(3) . .
C22 O1 C19 118.6(3) . .
C15 O2 Cd1 129.6(2) . .
C15 O3 Cd1 129.7(2) . 5_567
C11 O4 Cd1 127.1(2) . .
C11 O5 Cd1 132.2(3) . 5_567
N2 C1 C2 132.6(4) . .
N2 C1 C6 105.8(3) . .
C2 C1 C6 121.6(4) . .
C3 C2 C1 116.5(4) . .
C3 C2 H2 121.8 . .
C1 C2 H2 121.8 . .
C4 C3 C2 122.1(4) . .
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
C5 C4 C3 121.4(5) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 117.5(4) . .
C4 C5 H5 121.3 . .
C6 C5 H5 121.3 . .
C5 C6 C1 120.9(3) . .
C5 C6 N1 130.5(3) . .
C1 C6 N1 108.6(3) . .
N1 C7 N2 111.4(3) . .
N1 C7 C8 125.2(3) . .
N2 C7 C8 123.4(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 C10 113.5(3) . .
N2 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
N2 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C10 C10 C9 110.9(4) 7_547 .
C10 C10 H10A 109.5 7_547 .
C9 C10 H10A 109.5 . .
C10 C10 H10B 109.5 7_547 .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
O5 C11 O4 125.3(3) . .
O5 C11 C12 116.4(3) . .
O4 C11 C12 118.3(3) . .
C13 C12 C14 116.4(4) . .
C13 C12 C11 122.0(3) . .
C14 C12 C11 121.6(3) . .
C12 C13 C23 122.2(4) . 2_566
C12 C13 H13 118.9 . .
C23 C13 H13 118.9 2_566 .
C12 C14 C24 122.2(3) . 2_566
C12 C14 H14 118.9 . .
C24 C14 H14 118.9 2_566 .
O3 C15 O2 125.6(3) . .
O3 C15 C16 117.3(3) . .
O2 C15 C16 117.1(3) . .
C21 C16 C17 118.7(3) . .
C21 C16 C15 120.9(3) . .
C17 C16 C15 120.4(3) . .
C16 C17 C18 121.1(4) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C19 C18 C17 119.1(4) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 121.6(4) . .
C18 C19 O1 117.0(4) . .
C20 C19 O1 121.4(4) . .
C19 C20 C21 119.0(4) . .
C19 C20 H20 120.5 . .
C21 C20 H20 120.5 . .
C16 C21 C20 120.4(4) . .
C16 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C24 C22 C23 119.9(4) . .
C24 C22 O1 124.3(4) . .
C23 C22 O1 115.7(4) . .
C22 C23 C13 119.9(4) . 2_546
C22 C23 H23 120.0 . .
C13 C23 H23 120.0 2_546 .
C22 C24 C14 119.4(3) . 2_546
C22 C24 H24 120.3 . .
C14 C24 H24 120.3 2_546 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.211(2) .
Cd1 O5 2.218(3) 5_567
Cd1 O3 2.237(2) 5_567
Cd1 N1 2.237(2) .
Cd1 O4 2.241(3) .
Cd1 Cd1 3.1992(6) 5_567
N1 C7 1.325(4) .
N1 C6 1.402(4) .
N2 C7 1.361(4) .
N2 C1 1.378(5) .
N2 C9 1.464(4) .
O1 C22 1.384(5) .
O1 C19 1.397(4) .
O2 C15 1.247(4) .
O3 C15 1.246(4) .
O3 Cd1 2.237(2) 5_567
O4 C11 1.245(4) .
O5 C11 1.240(4) .
O5 Cd1 2.218(3) 5_567
C1 C2 1.385(6) .
C1 C6 1.395(5) .
C2 C3 1.379(7) .
C2 H2 0.9300 .
C3 C4 1.379(7) .
C3 H3 0.9300 .
C4 C5 1.374(6) .
C4 H4 0.9300 .
C5 C6 1.381(5) .
C5 H5 0.9300 .
C7 C8 1.476(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.513(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C10 1.514(6) 7_547
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.497(5) .
C12 C13 1.356(6) .
C12 C14 1.367(5) .
C13 C23 1.374(6) 2_566
C13 H13 0.9300 .
C14 C24 1.384(5) 2_566
C14 H14 0.9300 .
C15 C16 1.503(4) .
C16 C21 1.376(5) .
C16 C17 1.375(5) .
C17 C18 1.381(6) .
C17 H17 0.9300 .
C18 C19 1.353(7) .
C18 H18 0.9300 .
C19 C20 1.366(6) .
C20 C21 1.390(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C24 1.344(5) .
C22 C23 1.350(6) .
C23 C13 1.374(6) 2_546
C23 H23 0.9300 .
C24 C14 1.384(5) 2_546
C24 H24 0.9300 .
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
O2 Cd1 N1 C7 28.5(3) . . . .
O5 Cd1 N1 C7 117.8(3) 5_567 . . .
O3 Cd1 N1 C7 -154.3(3) 5_567 . . .
O4 Cd1 N1 C7 -65.6(3) . . . .
Cd1 Cd1 N1 C7 137.7(10) 5_567 . . .
O2 Cd1 N1 C6 -168.3(3) . . . .
O5 Cd1 N1 C6 -79.1(3) 5_567 . . .
O3 Cd1 N1 C6 8.8(3) 5_567 . . .
O4 Cd1 N1 C6 97.6(3) . . . .
Cd1 Cd1 N1 C6 -59.2(12) 5_567 . . .
O5 Cd1 O2 C15 82.7(3) 5_567 . . .
O3 Cd1 O2 C15 9.6(5) 5_567 . . .
N1 Cd1 O2 C15 -176.8(3) . . . .
O4 Cd1 O2 C15 -71.5(4) . . . .
Cd1 Cd1 O2 C15 6.7(3) 5_567 . . .
O2 Cd1 O4 C11 79.0(4) . . . .
O5 Cd1 O4 C11 -4.4(5) 5_567 . . .
O3 Cd1 O4 C11 -75.7(3) 5_567 . . .
N1 Cd1 O4 C11 -176.9(3) . . . .
Cd1 Cd1 O4 C11 1.7(3) 5_567 . . .
C7 N2 C1 C2 -178.4(4) . . . .
C9 N2 C1 C2 0.0(7) . . . .
C7 N2 C1 C6 0.3(4) . . . .
C9 N2 C1 C6 178.7(3) . . . .
N2 C1 C2 C3 -178.9(4) . . . .
C6 C1 C2 C3 2.5(6) . . . .
C1 C2 C3 C4 -0.1(7) . . . .
C2 C3 C4 C5 -1.3(8) . . . .
C3 C4 C5 C6 0.2(7) . . . .
C4 C5 C6 C1 2.3(6) . . . .
C4 C5 C6 N1 -179.8(4) . . . .
N2 C1 C6 C5 177.4(3) . . . .
C2 C1 C6 C5 -3.7(6) . . . .
N2 C1 C6 N1 -0.9(4) . . . .
C2 C1 C6 N1 177.9(3) . . . .
C7 N1 C6 C5 -176.9(4) . . . .
Cd1 N1 C6 C5 16.8(5) . . . .
C7 N1 C6 C1 1.2(4) . . . .
Cd1 N1 C6 C1 -165.1(2) . . . .
C6 N1 C7 N2 -1.0(4) . . . .
Cd1 N1 C7 N2 164.5(2) . . . .
C6 N1 C7 C8 176.5(4) . . . .
Cd1 N1 C7 C8 -18.0(5) . . . .
C1 N2 C7 N1 0.4(4) . . . .
C9 N2 C7 N1 -177.9(3) . . . .
C1 N2 C7 C8 -177.1(4) . . . .
C9 N2 C7 C8 4.6(6) . . . .
C7 N2 C9 C10 -95.2(5) . . . .
C1 N2 C9 C10 86.7(5) . . . .
N2 C9 C10 C10 -174.1(4) . . . 7_547
Cd1 O5 C11 O4 15.1(7) 5_567 . . .
Cd1 O5 C11 C12 -165.6(3) 5_567 . . .
Cd1 O4 C11 O5 -9.4(6) . . . .
Cd1 O4 C11 C12 171.4(3) . . . .
O5 C11 C12 C13 180.0(6) . . . .
O4 C11 C12 C13 -0.7(7) . . . .
O5 C11 C12 C14 2.8(6) . . . .
O4 C11 C12 C14 -177.9(4) . . . .
C14 C12 C13 C23 0.8(11) . . . 2_566
C11 C12 C13 C23 -176.5(7) . . . 2_566
C13 C12 C14 C24 -0.5(7) . . . 2_566
C11 C12 C14 C24 176.8(4) . . . 2_566
Cd1 O3 C15 O2 9.3(6) 5_567 . . .
Cd1 O3 C15 C16 -171.3(2) 5_567 . . .
Cd1 O2 C15 O3 -11.6(6) . . . .
Cd1 O2 C15 C16 169.0(2) . . . .
O3 C15 C16 C21 -162.0(4) . . . .
O2 C15 C16 C21 17.4(5) . . . .
O3 C15 C16 C17 18.8(6) . . . .
O2 C15 C16 C17 -161.8(4) . . . .
C21 C16 C17 C18 -3.2(7) . . . .
C15 C16 C17 C18 176.0(5) . . . .
C16 C17 C18 C19 2.7(8) . . . .
C17 C18 C19 C20 -0.4(8) . . . .
C17 C18 C19 O1 176.7(5) . . . .
C22 O1 C19 C18 125.3(5) . . . .
C22 O1 C19 C20 -57.7(7) . . . .
C18 C19 C20 C21 -1.4(7) . . . .
O1 C19 C20 C21 -178.3(4) . . . .
C17 C16 C21 C20 1.4(6) . . . .
C15 C16 C21 C20 -177.8(3) . . . .
C19 C20 C21 C16 0.8(6) . . . .
C19 O1 C22 C24 -25.1(8) . . . .
C19 O1 C22 C23 158.8(6) . . . .
C24 C22 C23 C13 0.4(12) . . . 2_546
O1 C22 C23 C13 176.7(7) . . . 2_546
C23 C22 C24 C14 -0.2(9) . . . 2_546
O1 C22 C24 C14 -176.2(5) . . . 2_546
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 0.500 0.098 0.250 163.7 -3.2
2 0.500 -0.098 0.750 163.7 -3.2
3 0.000 0.402 0.750 163.7 -3.2
4 0.000 0.598 0.250 163.7 -3.2
