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#$Date: 2023-04-07 09:59:28 +0300 (Fri, 07 Apr 2023) $
#$Revision: 282503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/70/8107059.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_8107059
loop_
_publ_author_name
'Xu, Chunying'
'Tang, Siye'
'Chu, Wenjuan'
_publ_section_title
;
 Crystal structure of
 poly-[μ-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)benzene-κ2
 N:N′)-bis(μ4-4,4′-sulfonyldibenzoato-κ4
 O:O′:O′′:O′′′)dicadmium(II)]
 monohydrate, C52H42N4O14Cd2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              951
_journal_page_last               953
_journal_paper_doi               10.1515/ncrs-2016-0018
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C52 H42 N4 O14 Cd2'
_chemical_formula_sum            'C52 H42 Cd2 N4 O14'
_chemical_formula_weight         1171.74
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.14(3)
_cell_angle_beta                 106.98(3)
_cell_angle_gamma                102.06(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0684(18)
_cell_length_b                   12.585(3)
_cell_length_c                   12.697(3)
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8684
_cell_measurement_theta_min      1.7193
_cell_volume                     1304.3(7)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9207
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.7362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+0.2593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                4183
_reflns_number_total             4512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0018_suppl.cif
_cod_data_source_block           1
_cod_original_cell_volume        1304.3(5)
_cod_original_formula_sum        'C52 H42 N4 O14 Cd2'
_cod_database_code               8107059
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3827(5) -0.1586(3) 0.6686(3) 0.0550(10) Uani 1 1 d . . .
H1A H 0.2790 -0.1661 0.6150 0.083 Uiso 1 1 calc R . .
H1B H 0.3745 -0.2175 0.7065 0.083 Uiso 1 1 calc R . .
H1C H 0.4570 -0.1645 0.6287 0.083 Uiso 1 1 calc R . .
C2 C 0.4412(4) -0.0465(3) 0.7550(3) 0.0319(7) Uani 1 1 d . . .
C3 C 0.4637(3) 0.1246(2) 0.8463(2) 0.0274(6) Uani 1 1 d . . .
C4 C 0.4455(4) 0.2312(3) 0.8823(3) 0.0333(7) Uani 1 1 d . . .
H4 H 0.3648 0.2552 0.8376 0.040 Uiso 1 1 calc R . .
C5 C 0.5520(4) 0.2999(3) 0.9871(3) 0.0405(8) Uani 1 1 d . . .
H5 H 0.5439 0.3722 1.0126 0.049 Uiso 1 1 calc R . .
C6 C 0.6713(4) 0.2639(3) 1.0554(3) 0.0461(9) Uani 1 1 d . . .
H6 H 0.7407 0.3123 1.1256 0.055 Uiso 1 1 calc R . .
C7 C 0.6886(4) 0.1577(3) 1.0211(3) 0.0410(8) Uani 1 1 d . . .
H7 H 0.7677 0.1334 1.0671 0.049 Uiso 1 1 calc R . .
C8 C 0.5836(3) 0.0887(3) 0.9155(2) 0.0306(6) Uani 1 1 d . . .
C9 C 0.6551(4) -0.0982(3) 0.8948(3) 0.0403(8) Uani 1 1 d . . .
H9A H 0.6337 -0.1625 0.8308 0.048 Uiso 1 1 calc R . .
H9B H 0.6152 -0.1259 0.9504 0.048 Uiso 1 1 calc R . .
C10 C 0.8341(4) -0.0452(3) 0.9488(3) 0.0326(7) Uani 1 1 d . . .
C11 C 0.9186(4) 0.0210(3) 0.9000(3) 0.0404(8) Uani 1 1 d . . .
H11 H 0.8643 0.0359 0.8325 0.048 Uiso 1 1 calc R . .
C12 C 0.9161(4) -0.0662(3) 1.0504(3) 0.0396(8) Uani 1 1 d . . .
H12 H 0.8601 -0.1104 1.0848 0.048 Uiso 1 1 calc R . .
C13 C 0.1500(4) 0.1768(3) 0.4363(3) 0.0388(8) Uani 1 1 d . . .
C14 C 0.1973(4) 0.2536(3) 0.3666(3) 0.0343(7) Uani 1 1 d . . .
C15 C 0.3502(4) 0.3284(3) 0.4053(3) 0.0379(7) Uani 1 1 d . . .
H15 H 0.4241 0.3315 0.4750 0.045 Uiso 1 1 calc R . .
C16 C 0.3934(4) 0.3978(3) 0.3416(3) 0.0376(7) Uani 1 1 d . . .
H16 H 0.4956 0.4483 0.3683 0.045 Uiso 1 1 calc R . .
C17 C 0.2838(4) 0.3919(2) 0.2379(3) 0.0315(7) Uani 1 1 d . . .
C18 C 0.1314(4) 0.3159(3) 0.1970(3) 0.0456(9) Uani 1 1 d . . .
H18 H 0.0585 0.3108 0.1261 0.055 Uiso 1 1 calc R . .
C19 C 0.0903(4) 0.2486(3) 0.2625(3) 0.0453(8) Uani 1 1 d . . .
H19 H -0.0122 0.1985 0.2361 0.054 Uiso 1 1 calc R . .
C20 C 0.2680(4) 0.6005(2) 0.2084(2) 0.0308(6) Uani 1 1 d . . .
C21 C 0.3762(4) 0.6913(3) 0.2978(3) 0.0326(7) Uani 1 1 d . . .
H21 H 0.4844 0.6945 0.3260 0.039 Uiso 1 1 calc R . .
C22 C 0.3209(4) 0.7760(3) 0.3436(3) 0.0341(7) Uani 1 1 d . . .
H22 H 0.3923 0.8371 0.4033 0.041 Uiso 1 1 calc R . .
C23 C 0.1584(4) 0.7714(3) 0.3017(3) 0.0332(7) Uani 1 1 d . . .
C24 C 0.0543(4) 0.6813(3) 0.2100(3) 0.0419(8) Uani 1 1 d . . .
H24 H -0.0532 0.6792 0.1796 0.050 Uiso 1 1 calc R . .
C25 C 0.1073(4) 0.5959(3) 0.1637(3) 0.0421(8) Uani 1 1 d . . .
H25 H 0.0364 0.5356 0.1030 0.051 Uiso 1 1 calc R . .
C26 C 0.0963(4) 0.8584(3) 0.3601(3) 0.0360(7) Uani 1 1 d . . .
Cd1 Cd 0.17053(2) 0.041568(16) 0.602056(16) 0.02629(9) Uani 1 1 d . . .
N1 N 0.3768(3) 0.0376(2) 0.7462(2) 0.0302(6) Uani 1 1 d . . .
N2 N 0.5674(3) -0.0199(2) 0.8543(2) 0.0311(6) Uani 1 1 d . . .
O1 O 0.0079(3) 0.1158(2) 0.3979(2) 0.0525(7) Uani 1 1 d . . .
O2 O 0.2547(3) 0.1794(2) 0.5267(2) 0.0485(6) Uani 1 1 d . . .
O3 O 0.2380(3) 0.4331(2) 0.03880(19) 0.0459(6) Uani 1 1 d . . .
O4 O 0.5065(3) 0.5213(2) 0.1916(2) 0.0441(6) Uani 1 1 d . . .
O5 O -0.0483(3) 0.8542(2) 0.3133(2) 0.0468(6) Uani 1 1 d . . .
O6 O 0.1928(3) 0.9277(2) 0.45129(19) 0.0465(6) Uani 1 1 d . . .
S1 S 0.33440(10) 0.48522(7) 0.15741(6) 0.03336(18) 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 0.0033 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'
S S 0.1246 0.1234 '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
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N2 111.8(3) . .
N1 C2 C1 124.9(3) . .
N2 C2 C1 123.3(3) . .
C4 C3 N1 130.7(3) . .
C4 C3 C8 120.7(3) . .
N1 C3 C8 108.6(3) . .
C5 C4 C3 117.4(3) . .
C5 C4 H4 121.3 . .
C3 C4 H4 121.3 . .
C4 C5 C6 121.6(3) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C7 C6 C5 121.4(3) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C8 117.4(3) . .
C6 C7 H7 121.3 . .
C8 C7 H7 121.3 . .
N2 C8 C7 133.0(3) . .
N2 C8 C3 105.5(2) . .
C7 C8 C3 121.5(3) . .
N2 C9 C10 113.2(3) . .
N2 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
N2 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.8 . .
C11 C10 C12 119.1(3) . .
C11 C10 C9 122.1(3) . .
C12 C10 C9 118.8(3) . .
C10 C11 C12 121.0(3) . 2_757
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 2_757 .
C10 C12 C11 119.9(3) . 2_757
C10 C12 H12 120.1 . .
C11 C12 H12 120.1 2_757 .
O2 C13 O1 125.6(3) . .
O2 C13 C14 117.8(3) . .
O1 C13 C14 116.6(3) . .
C19 C14 C15 119.0(3) . .
C19 C14 C13 120.3(3) . .
C15 C14 C13 120.7(3) . .
C16 C15 C14 120.7(3) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 119.3(3) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 120.6(3) . .
C18 C17 S1 119.4(2) . .
C16 C17 S1 119.9(2) . .
C19 C18 C17 119.0(3) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C18 C19 C14 121.3(3) . .
C18 C19 H19 119.4 . .
C14 C19 H19 119.4 . .
C25 C20 C21 121.1(3) . .
C25 C20 S1 119.5(2) . .
C21 C20 S1 119.3(2) . .
C22 C21 C20 119.0(3) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C21 C22 C23 120.7(3) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C24 118.9(3) . .
C22 C23 C26 120.2(3) . .
C24 C23 C26 120.8(3) . .
C25 C24 C23 121.1(3) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C20 119.1(3) . .
C24 C25 H25 120.4 . .
C20 C25 H25 120.4 . .
O6 C26 O5 126.0(3) . .
O6 C26 C23 117.1(3) . .
O5 C26 C23 116.9(3) . .
O5 Cd1 N1 103.51(9) 2_566 .
O5 Cd1 O2 90.89(10) 2_566 .
N1 Cd1 O2 108.63(10) . .
O5 Cd1 O6 153.91(10) 2_566 1_545
N1 Cd1 O6 102.35(9) . 1_545
O2 Cd1 O6 84.09(10) . 1_545
O5 Cd1 O1 88.85(10) 2_566 2_556
N1 Cd1 O1 96.86(10) . 2_556
O2 Cd1 O1 153.81(10) . 2_556
O6 Cd1 O1 84.71(10) 1_545 2_556
O5 Cd1 Cd1 82.84(7) 2_566 2_556
N1 Cd1 Cd1 159.85(7) . 2_556
O2 Cd1 Cd1 90.15(7) . 2_556
O6 Cd1 Cd1 71.62(7) 1_545 2_556
O1 Cd1 Cd1 63.84(7) 2_556 2_556
C2 N1 C3 106.5(2) . .
C2 N1 Cd1 127.2(2) . .
C3 N1 Cd1 126.27(18) . .
C2 N2 C8 107.6(2) . .
C2 N2 C9 125.3(3) . .
C8 N2 C9 126.6(3) . .
C13 O1 Cd1 147.2(2) . 2_556
C13 O2 Cd1 111.7(2) . .
C26 O5 Cd1 122.2(2) . 2_566
C26 O6 Cd1 135.4(2) . 1_565
O3 S1 O4 120.03(16) . .
O3 S1 C20 108.65(14) . .
O4 S1 C20 108.74(15) . .
O3 S1 C17 108.19(15) . .
O4 S1 C17 107.76(14) . .
C20 S1 C17 101.97(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.492(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.319(4) .
C2 N2 1.358(4) .
C3 C4 1.391(4) .
C3 N1 1.397(4) .
C3 C8 1.400(4) .
C4 C5 1.381(5) .
C4 H4 0.9300 .
C5 C6 1.392(5) .
C5 H5 0.9300 .
C6 C7 1.379(5) .
C6 H6 0.9300 .
C7 C8 1.385(4) .
C7 H7 0.9300 .
C8 N2 1.390(4) .
C9 N2 1.467(4) .
C9 C10 1.507(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.369(5) .
C10 C12 1.393(4) .
C11 C12 1.385(5) 2_757
C11 H11 0.9300 .
C12 C11 1.385(5) 2_757
C12 H12 0.9300 .
C13 O2 1.247(4) .
C13 O1 1.249(4) .
C13 C14 1.510(4) .
C14 C19 1.373(5) .
C14 C15 1.388(4) .
C15 C16 1.373(4) .
C15 H15 0.9300 .
C16 C17 1.376(4) .
C16 H16 0.9300 .
C17 C18 1.389(5) .
C17 S1 1.774(3) .
C18 C19 1.367(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C25 1.385(4) .
C20 C21 1.392(4) .
C20 S1 1.765(3) .
C21 C22 1.371(4) .
C21 H21 0.9300 .
C22 C23 1.397(4) .
C22 H22 0.9300 .
C23 C24 1.390(5) .
C23 C26 1.500(4) .
C24 C25 1.367(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O6 1.252(4) .
C26 O5 1.257(4) .
Cd1 O5 2.205(2) 2_566
Cd1 N1 2.219(2) .
Cd1 O2 2.241(2) .
Cd1 O6 2.246(2) 1_545
Cd1 O1 2.281(2) 2_556
Cd1 Cd1 3.2086(15) 2_556
O1 Cd1 2.281(2) 2_556
O3 S1 1.440(2) .
O4 S1 1.436(2) .
O5 Cd1 2.205(2) 2_566
O6 Cd1 2.246(2) 1_565
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
N1 C3 C4 C5 -179.8(3) . . . .
C8 C3 C4 C5 1.3(4) . . . .
C3 C4 C5 C6 -1.2(5) . . . .
C4 C5 C6 C7 0.2(5) . . . .
C5 C6 C7 C8 0.6(5) . . . .
C6 C7 C8 N2 179.0(3) . . . .
C6 C7 C8 C3 -0.4(5) . . . .
C4 C3 C8 N2 179.9(3) . . . .
N1 C3 C8 N2 0.7(3) . . . .
C4 C3 C8 C7 -0.6(5) . . . .
N1 C3 C8 C7 -179.7(3) . . . .
N2 C9 C10 C11 -45.2(4) . . . .
N2 C9 C10 C12 136.1(3) . . . .
C12 C10 C11 C12 0.6(6) . . . 2_757
C9 C10 C11 C12 -178.2(3) . . . 2_757
C11 C10 C12 C11 -0.6(6) . . . 2_757
C9 C10 C12 C11 178.2(3) . . . 2_757
O2 C13 C14 C19 175.4(3) . . . .
O1 C13 C14 C19 -4.6(5) . . . .
O2 C13 C14 C15 -3.2(5) . . . .
O1 C13 C14 C15 176.8(3) . . . .
C19 C14 C15 C16 1.1(5) . . . .
C13 C14 C15 C16 179.7(3) . . . .
C14 C15 C16 C17 -0.7(5) . . . .
C15 C16 C17 C18 -0.6(5) . . . .
C15 C16 C17 S1 177.2(3) . . . .
C16 C17 C18 C19 1.5(5) . . . .
S1 C17 C18 C19 -176.3(3) . . . .
C17 C18 C19 C14 -1.1(6) . . . .
C15 C14 C19 C18 -0.2(6) . . . .
C13 C14 C19 C18 -178.8(3) . . . .
C25 C20 C21 C22 1.6(5) . . . .
S1 C20 C21 C22 -174.4(2) . . . .
C20 C21 C22 C23 0.1(4) . . . .
C21 C22 C23 C24 -2.2(5) . . . .
C21 C22 C23 C26 173.9(3) . . . .
C22 C23 C24 C25 2.5(5) . . . .
C26 C23 C24 C25 -173.5(3) . . . .
C23 C24 C25 C20 -0.8(5) . . . .
C21 C20 C25 C24 -1.2(5) . . . .
S1 C20 C25 C24 174.7(3) . . . .
C22 C23 C26 O6 -5.6(4) . . . .
C24 C23 C26 O6 170.4(3) . . . .
C22 C23 C26 O5 175.0(3) . . . .
C24 C23 C26 O5 -9.1(4) . . . .
N2 C2 N1 C3 -0.9(4) . . . .
C1 C2 N1 C3 178.0(3) . . . .
N2 C2 N1 Cd1 179.30(19) . . . .
C1 C2 N1 Cd1 -1.8(5) . . . .
C4 C3 N1 C2 -178.9(3) . . . .
C8 C3 N1 C2 0.1(3) . . . .
C4 C3 N1 Cd1 0.9(5) . . . .
C8 C3 N1 Cd1 179.87(19) . . . .
O5 Cd1 N1 C2 145.9(3) 2_566 . . .
O2 Cd1 N1 C2 -118.4(3) . . . .
O6 Cd1 N1 C2 -30.6(3) 1_545 . . .
O1 Cd1 N1 C2 55.5(3) 2_556 . . .
Cd1 Cd1 N1 C2 39.5(4) 2_556 . . .
O5 Cd1 N1 C3 -33.8(3) 2_566 . . .
O2 Cd1 N1 C3 61.8(3) . . . .
O6 Cd1 N1 C3 149.6(2) 1_545 . . .
O1 Cd1 N1 C3 -124.3(2) 2_556 . . .
Cd1 Cd1 N1 C3 -140.26(19) 2_556 . . .
N1 C2 N2 C8 1.4(4) . . . .
C1 C2 N2 C8 -177.5(3) . . . .
N1 C2 N2 C9 174.0(3) . . . .
C1 C2 N2 C9 -5.0(5) . . . .
C7 C8 N2 C2 179.2(3) . . . .
C3 C8 N2 C2 -1.3(3) . . . .
C7 C8 N2 C9 6.8(5) . . . .
C3 C8 N2 C9 -173.7(3) . . . .
C10 C9 N2 C2 139.8(3) . . . .
C10 C9 N2 C8 -49.1(4) . . . .
O2 C13 O1 Cd1 -20.5(7) . . . 2_556
C14 C13 O1 Cd1 159.5(3) . . . 2_556
O1 C13 O2 Cd1 8.6(4) . . . .
C14 C13 O2 Cd1 -171.4(2) . . . .
O5 Cd1 O2 C13 -83.9(2) 2_566 . . .
N1 Cd1 O2 C13 171.5(2) . . . .
O6 Cd1 O2 C13 70.4(2) 1_545 . . .
O1 Cd1 O2 C13 5.3(4) 2_556 . . .
Cd1 Cd1 O2 C13 -1.1(2) 2_556 . . .
O6 C26 O5 Cd1 -8.3(5) . . . 2_566
C23 C26 O5 Cd1 171.1(2) . . . 2_566
O5 C26 O6 Cd1 20.1(5) . . . 1_565
C23 C26 O6 Cd1 -159.3(2) . . . 1_565
C25 C20 S1 O3 31.9(3) . . . .
C21 C20 S1 O3 -152.0(2) . . . .
C25 C20 S1 O4 164.2(3) . . . .
C21 C20 S1 O4 -19.8(3) . . . .
C25 C20 S1 C17 -82.2(3) . . . .
C21 C20 S1 C17 93.9(3) . . . .
C18 C17 S1 O3 -27.0(3) . . . .
C16 C17 S1 O3 155.2(3) . . . .
C18 C17 S1 O4 -158.2(3) . . . .
C16 C17 S1 O4 24.0(3) . . . .
C18 C17 S1 C20 87.5(3) . . . .
C16 C17 S1 C20 -90.4(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
1 0.000 0.500 0.500 168.0 -8.4
