#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/70/4507067.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_4507067
loop_
_publ_author_name
'Qin, Ling'
'Li, Yizhi'
'Guo, Zijian'
'Zheng, Hegen'
_publ_section_title
;
 Structural Diversity and Properties of Six 2D or 3D Metal--Organic
 Frameworks Based on Thiophene-Containing Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5783
_journal_paper_doi               10.1021/cg3013014
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C46 H31 Cd2 N4 O16 S2'
_chemical_formula_sum            'C46 H31 Cd2 N4 O16 S2'
_chemical_formula_weight         1184.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.6120(10)
_cell_angle_beta                 111.9100(10)
_cell_angle_gamma                107.3390(10)
_cell_formula_units_Z            1
_cell_length_a                   10.3359(9)
_cell_length_b                   10.9742(10)
_cell_length_c                   13.6908(12)
_cell_measurement_reflns_used    4966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.278
_cell_measurement_theta_min      2.583
_cell_volume                     1358.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1244
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7562
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.8223
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             591
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         2.052
_refine_diff_density_min         -2.080
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0514
_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)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4209
_reflns_number_total             4712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3013014_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -P1'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507067
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
C1 C 0.4562(4) 0.8698(4) 0.5747(4) 0.0165(9) Uani 1 1 d .
H1 H 0.3809 0.8984 0.5317 0.020 Uiso 1 1 calc R
C2 C 0.5692(5) 0.9538(4) 0.6638(3) 0.0159(9) Uani 1 1 d .
H2 H 0.5667 1.0352 0.6814 0.019 Uiso 1 1 calc R
C3 C 0.6865(4) 0.9143(4) 0.7265(3) 0.0154(9) Uani 1 1 d .
C4 C 0.6799(5) 0.7892(4) 0.7004(3) 0.0171(9) Uani 1 1 d .
H4 H 0.7536 0.7581 0.7420 0.021 Uiso 1 1 calc R
C5 C 0.5608(4) 0.7103(4) 0.6104(4) 0.0190(9) Uani 1 1 d .
H5 H 0.5580 0.6267 0.5934 0.023 Uiso 1 1 calc R
C6 C 0.8138(5) 1.0046(4) 0.8160(3) 0.0154(9) Uani 1 1 d .
C7 C 0.9585(5) 1.0104(4) 0.8534(3) 0.0185(9) Uani 1 1 d .
H7 H 0.9903 0.9489 0.8299 0.022 Uiso 1 1 calc R
C8 C 1.0541(5) 1.1192(4) 0.9311(3) 0.0192(10) Uani 1 1 d .
H8 H 1.1561 1.1389 0.9622 0.023 Uiso 1 1 calc R
C9 C 0.9818(5) 1.1941(4) 0.9569(3) 0.0173(9) Uani 1 1 d .
C10 C 1.0434(5) 1.3052(4) 1.0405(3) 0.0192(9) Uani 1 1 d .
C11 C 1.1919(5) 1.3812(5) 1.0784(4) 0.0252(11) Uani 1 1 d .
H11 H 1.2521 1.3651 1.0470 0.030 Uiso 1 1 calc R
C12 C 1.2489(5) 1.4797(5) 1.1621(4) 0.0258(11) Uani 1 1 d .
H12 H 1.3479 1.5301 1.1849 0.031 Uiso 1 1 calc R
C13 C 1.0266(5) 1.4394(5) 1.1747(4) 0.0296(12) Uani 1 1 d .
H13 H 0.9690 1.4602 1.2064 0.036 Uiso 1 1 calc R
C14 C 0.9596(5) 1.3386(5) 1.0893(4) 0.0321(13) Uani 1 1 d .
H14 H 0.8588 1.2936 1.0648 0.039 Uiso 1 1 calc R
C15 C 0.5710(4) 0.7155(4) 0.3578(3) 0.0122(8) Uani 1 1 d .
C16 C 0.7201(4) 0.7927(4) 0.3598(3) 0.0140(9) Uani 1 1 d .
C17 C 0.7543(4) 0.9266(4) 0.3596(3) 0.0148(9) Uani 1 1 d .
H17 H 0.6848 0.9656 0.3569 0.018 Uiso 1 1 calc R
C18 C 0.8907(4) 1.0005(4) 0.3636(3) 0.0146(9) Uani 1 1 d .
C19 C 0.9937(4) 0.9422(4) 0.3647(3) 0.0139(9) Uani 1 1 d .
H19 H 1.0853 0.9921 0.3671 0.017 Uiso 1 1 calc R
C20 C 0.9595(4) 0.8094(4) 0.3623(3) 0.0139(9) Uani 1 1 d .
C21 C 0.8229(4) 0.7356(4) 0.3602(3) 0.0141(9) Uani 1 1 d .
H21 H 0.8004 0.6469 0.3591 0.017 Uiso 1 1 calc R
C22 C 1.0712(4) 0.7466(4) 0.3619(3) 0.0128(8) Uani 1 1 d .
C23 C 0.9286(4) 1.1449(4) 0.3661(4) 0.0167(9) Uani 1 1 d .
Cd1 Cd 0.28925(3) 0.64554(2) 0.37460(2) 0.01183(13) Uani 1 1 d .
N1 N 0.4507(4) 0.7487(3) 0.5477(3) 0.0158(8) Uani 1 1 d .
N2 N 1.1714(4) 1.5075(3) 1.2128(3) 0.0199(8) Uani 1 1 d .
O1 O 0.4689(3) 0.7639(3) 0.3237(2) 0.0163(6) Uani 1 1 d .
O2 O 0.5548(3) 0.6074(3) 0.3901(2) 0.0166(7) Uani 1 1 d .
O3 O 1.0432(3) 0.6265(3) 0.3652(3) 0.0204(7) Uani 1 1 d .
O4 O 1.1897(3) 0.8162(3) 0.3592(2) 0.0158(6) Uani 1 1 d .
O5 O 0.8285(3) 1.1870(3) 0.3779(3) 0.0264(8) Uani 1 1 d .
H5E H 0.8219 1.2594 0.3408 0.040 Uiso 0.50 1 d PR
O6 O 1.0392(3) 1.2125(3) 0.3578(3) 0.0236(7) Uani 1 1 d .
O7 O 0.2388(3) 0.4606(3) 0.4581(2) 0.0193(7) Uani 1 1 d .
H7A H 0.1444 0.4440 0.4620 0.029 Uiso 0.50 1 d PR
H7B H 0.3142 0.4758 0.5287 0.029 Uiso 0.50 1 d PR
S1 S 0.79413(11) 1.13068(10) 0.88060(9) 0.0198(3) Uani 1 1 d .
O1W O 0.8445(4) 0.4232(3) 0.3883(3) 0.0301(8) Uani 1 1 d .
H1W1 H 0.7655 0.3730 0.4063 0.045 Uiso 0.50 1 d PR
H1W2 H 0.9377 0.4294 0.4438 0.045 Uiso 0.50 1 d PR
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'
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'
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
N1 C1 C2 123.0(4) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.2(4) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 117.9(4) . .
C4 C3 C6 121.6(4) . .
C2 C3 C6 120.5(4) . .
C3 C4 C5 119.1(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 123.5(4) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C7 C6 C3 128.0(4) . .
C7 C6 S1 111.1(3) . .
C3 C6 S1 120.6(3) . .
C6 C7 C8 112.8(4) . .
C6 C7 H7 123.6 . .
C8 C7 H7 123.6 . .
C9 C8 C7 113.5(4) . .
C9 C8 H8 123.2 . .
C7 C8 H8 123.2 . .
C8 C9 C10 128.2(4) . .
C8 C9 S1 110.3(3) . .
C10 C9 S1 121.3(4) . .
C14 C10 C11 116.5(4) . .
C14 C10 C9 122.3(4) . .
C11 C10 C9 121.2(4) . .
C12 C11 C10 119.8(5) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
N2 C12 C11 124.0(4) . .
N2 C12 H12 118.0 . .
C11 C12 H12 118.0 . .
N2 C13 C14 122.3(5) . .
N2 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C10 C14 C13 120.0(4) . .
C10 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
O2 C15 O1 123.6(4) . .
O2 C15 C16 119.0(4) . .
O1 C15 C16 117.4(3) . .
C21 C16 C17 119.0(4) . .
C21 C16 C15 122.2(4) . .
C17 C16 C15 118.8(4) . .
C18 C17 C16 120.3(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.2(4) . .
C17 C18 C23 120.2(4) . .
C19 C18 C23 119.7(3) . .
C20 C19 C18 120.0(4) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 119.7(4) . .
C19 C20 C22 119.6(4) . .
C21 C20 C22 120.7(4) . .
C20 C21 C16 120.8(4) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
O4 C22 O3 122.1(4) . .
O4 C22 C20 118.3(4) . .
O3 C22 C20 119.7(3) . .
O4 C22 Cd1 59.4(2) . 1_655
O3 C22 Cd1 62.8(2) . 1_655
C20 C22 Cd1 175.7(3) . 1_655
O6 C23 O5 124.6(4) . .
O6 C23 C18 123.1(4) . .
O5 C23 C18 112.3(3) . .
O1 Cd1 N2 91.13(12) . 1_444
O1 Cd1 N1 86.00(11) . .
N2 Cd1 N1 163.84(13) 1_444 .
O1 Cd1 O4 90.50(10) . 1_455
N2 Cd1 O4 108.44(12) 1_444 1_455
N1 Cd1 O4 87.51(11) . 1_455
O1 Cd1 O7 138.95(10) . .
N2 Cd1 O7 87.75(12) 1_444 .
N1 Cd1 O7 84.05(11) . .
O4 Cd1 O7 128.59(10) 1_455 .
O1 Cd1 O3 141.79(10) . 1_455
N2 Cd1 O3 87.02(12) 1_444 1_455
N1 Cd1 O3 105.00(12) . 1_455
O4 Cd1 O3 54.48(10) 1_455 1_455
O7 Cd1 O3 79.15(10) . 1_455
O1 Cd1 C22 116.59(11) . 1_455
N2 Cd1 C22 99.44(13) 1_444 1_455
N1 Cd1 C22 96.05(12) . 1_455
O4 Cd1 C22 27.02(11) 1_455 1_455
O7 Cd1 C22 104.03(11) . 1_455
O3 Cd1 C22 27.49(11) 1_455 1_455
C5 N1 C1 117.2(4) . .
C5 N1 Cd1 124.0(3) . .
C1 N1 Cd1 116.7(3) . .
C12 N2 C13 117.3(4) . .
C12 N2 Cd1 120.7(3) . 1_666
C13 N2 Cd1 121.4(3) . 1_666
C15 O1 Cd1 105.2(2) . .
C22 O3 Cd1 89.8(2) . 1_655
C22 O4 Cd1 93.6(2) . 1_655
C23 O5 H5E 109.7 . .
Cd1 O7 H7A 109.4 . .
Cd1 O7 H7B 109.6 . .
H7A O7 H7B 109.5 . .
C9 S1 C6 92.2(2) . .
H1W1 O1W H1W2 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.349(5) .
C1 C2 1.391(6) .
C1 H1 0.9300 .
C2 C3 1.398(6) .
C2 H2 0.9300 .
C3 C4 1.383(6) .
C3 C6 1.471(6) .
C4 C5 1.398(6) .
C4 H4 0.9300 .
C5 N1 1.336(6) .
C5 H5 0.9300 .
C6 C7 1.369(6) .
C6 S1 1.724(4) .
C7 C8 1.405(6) .
C7 H7 0.9300 .
C8 C9 1.379(6) .
C8 H8 0.9300 .
C9 C10 1.455(6) .
C9 S1 1.727(4) .
C10 C14 1.392(7) .
C10 C11 1.392(6) .
C11 C12 1.370(6) .
C11 H11 0.9300 .
C12 N2 1.328(6) .
C12 H12 0.9300 .
C13 N2 1.342(6) .
C13 C14 1.391(7) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O2 1.264(5) .
C15 O1 1.262(5) .
C15 C16 1.511(5) .
C16 C21 1.384(6) .
C16 C17 1.405(6) .
C17 C18 1.381(6) .
C17 H17 0.9300 .
C18 C19 1.391(6) .
C18 C23 1.511(5) .
C19 C20 1.390(5) .
C19 H19 0.9300 .
C20 C21 1.391(6) .
C20 C22 1.512(6) .
C21 H21 0.9300 .
C22 O4 1.251(5) .
C22 O3 1.268(5) .
C22 Cd1 2.748(4) 1_655
C23 O6 1.211(5) .
C23 O5 1.310(5) .
Cd1 O1 2.280(3) .
Cd1 N2 2.320(4) 1_444
Cd1 N1 2.335(4) .
Cd1 O4 2.370(3) 1_455
Cd1 O7 2.375(3) .
Cd1 O3 2.443(3) 1_455
Cd1 C22 2.748(4) 1_455
N2 Cd1 2.320(4) 1_666
O3 Cd1 2.443(3) 1_655
O4 Cd1 2.370(3) 1_655
O5 H5E 0.9600 .
O7 H7A 0.9600 .
O7 H7B 0.9600 .
O1W H1W1 0.9600 .
O1W H1W2 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5E O1W 0.96 1.81 2.544(4) 130.8 1_565
O7 H7A O1W 0.96 2.43 2.941(5) 113.1 2_666
O7 H7B O2 0.96 1.89 2.675(4) 137.2 2_666
O1W H1W1 N1 0.96 2.55 3.507(5) 176.4 2_666
O1W H1W2 O1W 0.96 2.59 3.417(7) 143.9 2_766
O1W H1W2 O3 0.96 2.65 3.254(5) 121.2 2_766
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_4
N1 C1 C2 C3 2.8(7) . .
C1 C2 C3 C4 -4.0(6) . .
C1 C2 C3 C6 174.9(4) . .
C2 C3 C4 C5 2.9(6) . .
C6 C3 C4 C5 -175.9(4) . .
C3 C4 C5 N1 -0.5(7) . .
C4 C3 C6 C7 31.6(7) . .
C2 C3 C6 C7 -147.2(5) . .
C4 C3 C6 S1 -154.4(4) . .
C2 C3 C6 S1 26.8(5) . .
C3 C6 C7 C8 172.2(4) . .
S1 C6 C7 C8 -2.3(5) . .
C6 C7 C8 C9 2.7(6) . .
C7 C8 C9 C10 173.4(4) . .
C7 C8 C9 S1 -1.8(5) . .
C8 C9 C10 C14 -151.8(5) . .
S1 C9 C10 C14 23.0(6) . .
C8 C9 C10 C11 25.9(7) . .
S1 C9 C10 C11 -159.3(4) . .
C14 C10 C11 C12 2.3(7) . .
C9 C10 C11 C12 -175.5(4) . .
C10 C11 C12 N2 1.4(8) . .
C11 C10 C14 C13 -3.0(8) . .
C9 C10 C14 C13 174.7(5) . .
N2 C13 C14 C10 0.2(9) . .
O2 C15 C16 C21 22.4(6) . .
O1 C15 C16 C21 -157.7(4) . .
O2 C15 C16 C17 -158.6(4) . .
O1 C15 C16 C17 21.3(6) . .
C21 C16 C17 C18 -2.2(6) . .
C15 C16 C17 C18 178.7(4) . .
C16 C17 C18 C19 1.8(6) . .
C16 C17 C18 C23 -178.5(4) . .
C17 C18 C19 C20 -0.3(7) . .
C23 C18 C19 C20 -179.9(4) . .
C18 C19 C20 C21 -0.9(6) . .
C18 C19 C20 C22 179.1(4) . .
C19 C20 C21 C16 0.4(6) . .
C22 C20 C21 C16 -179.6(4) . .
C17 C16 C21 C20 1.1(6) . .
C15 C16 C21 C20 -179.9(4) . .
C19 C20 C22 O4 -3.1(6) . .
C21 C20 C22 O4 177.0(4) . .
C19 C20 C22 O3 176.4(4) . .
C21 C20 C22 O3 -3.6(6) . .
C19 C20 C22 Cd1 53(4) . 1_655
C21 C20 C22 Cd1 -127(4) . 1_655
C17 C18 C23 O6 -171.7(4) . .
C19 C18 C23 O6 8.0(7) . .
C17 C18 C23 O5 8.2(6) . .
C19 C18 C23 O5 -172.2(4) . .
C4 C5 N1 C1 -0.8(6) . .
C4 C5 N1 Cd1 162.0(3) . .
C2 C1 N1 C5 -0.4(6) . .
C2 C1 N1 Cd1 -164.4(3) . .
O1 Cd1 N1 C5 -83.1(3) . .
N2 Cd1 N1 C5 -2.9(6) 1_444 .
O4 Cd1 N1 C5 -173.8(3) 1_455 .
O7 Cd1 N1 C5 57.0(3) . .
O3 Cd1 N1 C5 134.1(3) 1_455 .
C22 Cd1 N1 C5 160.5(3) 1_455 .
O1 Cd1 N1 C1 79.7(3) . .
N2 Cd1 N1 C1 159.9(4) 1_444 .
O4 Cd1 N1 C1 -11.0(3) 1_455 .
O7 Cd1 N1 C1 -140.2(3) . .
O3 Cd1 N1 C1 -63.1(3) 1_455 .
C22 Cd1 N1 C1 -36.6(3) 1_455 .
C11 C12 N2 C13 -4.2(8) . .
C11 C12 N2 Cd1 166.7(4) . 1_666
C14 C13 N2 C12 3.4(8) . .
C14 C13 N2 Cd1 -167.4(4) . 1_666
O2 C15 O1 Cd1 14.3(5) . .
C16 C15 O1 Cd1 -165.6(3) . .
N2 Cd1 O1 C15 -93.0(3) 1_444 .
N1 Cd1 O1 C15 71.1(3) . .
O4 Cd1 O1 C15 158.6(3) 1_455 .
O7 Cd1 O1 C15 -5.1(3) . .
O3 Cd1 O1 C15 -179.6(2) 1_455 .
C22 Cd1 O1 C15 165.9(2) 1_455 .
O4 C22 O3 Cd1 3.5(4) . 1_655
C20 C22 O3 Cd1 -176.0(3) . 1_655
O3 C22 O4 Cd1 -3.6(4) . 1_655
C20 C22 O4 Cd1 175.9(3) . 1_655
C8 C9 S1 C6 0.4(3) . .
C10 C9 S1 C6 -175.2(4) . .
C7 C6 S1 C9 1.1(3) . .
C3 C6 S1 C9 -173.9(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 0.500 0.459 1.000 330 109 ' '
