#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180025 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/19/7031916.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_7031916
loop_
_publ_author_name
'Liu, Lu'
'Ding, Jie'
'Li, Ming'
'Lv, Xiaofeng'
'Wu, Jie'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Structural variability, topological analysis and photocatalytic
 properties of neoteric Cd(ii) coordination polymers based on semirigid
 bis(thiazolylbenzimidazole) and different types of carboxylic acid
 linkers.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12790
_journal_page_last               12799
_journal_paper_doi               10.1039/c4dt01080a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H18 Cd N3 O4 S, H2 O'
_chemical_formula_sum            'C24 H20 Cd N3 O5 S'
_chemical_formula_weight         574.89
_chemical_name_common            {[Cd(btbb)0.5(p-phda)]H2O}n
_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                96.24(3)
_cell_angle_beta                 103.90(3)
_cell_angle_gamma                107.32(3)
_cell_formula_units_Z            2
_cell_length_a                   9.832(2)
_cell_length_b                   11.024(2)
_cell_length_c                   11.582(2)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8565
_cell_measurement_theta_min      1.8465
_cell_volume                     1141.1(5)
_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_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14244
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.8449
_exptl_absorpt_correction_T_min  0.8114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.581
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0563P)²+1.3902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                4799
_reflns_number_total             5399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        1141.1(4)
_cod_database_code               7031916
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
O5 O 0.0915(7) 0.2598(8) 0.1252(7) 0.175(3) Uani 1 1 d U
H5A H 0.0595 0.2104 0.1721 0.263 Uiso 1 1 d R
H5B H 0.1601 0.2287 0.1219 0.263 Uiso 1 1 d R
Cd1 Cd 0.45355(3) 0.95837(3) 0.83563(2) 0.04279(12) Uani 1 1 d .
S1 S 0.90459(17) 1.31478(16) 0.86606(17) 0.0789(4) Uani 1 1 d .
O1 O 0.1906(4) 0.8312(5) 0.8210(4) 0.0789(12) Uani 1 1 d .
O2 O 0.3380(4) 0.7437(3) 0.7596(3) 0.0723(11) Uani 1 1 d .
O3 O 0.5591(4) 0.9012(3) 1.0100(3) 0.0526(8) Uani 1 1 d .
O4 O 0.6786(5) 0.8480(4) 0.8875(4) 0.0746(11) Uani 1 1 d .
N1 N 0.3989(4) 1.0302(4) 0.6555(3) 0.0487(8) Uani 1 1 d .
N2 N 0.4607(5) 1.1556(4) 0.5254(3) 0.0548(10) Uani 1 1 d .
N3 N 0.6668(4) 1.1250(4) 0.8242(4) 0.0524(9) Uani 1 1 d .
C1 C 0.2786(5) 0.9953(5) 0.5527(4) 0.0508(10) Uani 1 1 d .
C2 C 0.1392(6) 0.8975(5) 0.5240(5) 0.0625(13) Uani 1 1 d .
H2 H 0.1112 0.8422 0.5757 0.075 Uiso 1 1 calc R
C3 C 0.0485(7) 0.8923(7) 0.4117(5) 0.0757(17) Uani 1 1 d .
H3 H -0.0453 0.8292 0.3877 0.091 Uiso 1 1 calc R
C4 C 0.0811(8) 0.9667(7) 0.3360(6) 0.0827(18) Uani 1 1 d .
H4 H 0.0097 0.9547 0.2627 0.099 Uiso 1 1 calc R
C5 C 0.2166(8) 1.0629(6) 0.3593(5) 0.0737(16) Uani 1 1 d .
H5 H 0.2408 1.1158 0.3048 0.088 Uiso 1 1 calc R
C6 C 0.3124(6) 1.0732(5) 0.4706(4) 0.0535(11) Uani 1 1 d .
C7 C 0.5042(5) 1.1252(4) 0.6352(4) 0.0420(9) Uani 1 1 d .
C8 C 0.6496(5) 1.1848(4) 0.7277(5) 0.0515(11) Uani 1 1 d .
C9 C 0.7659(6) 1.2892(5) 0.7322(5) 0.0676(14) Uani 1 1 d .
H9 H 0.7710 1.3396 0.6730 0.081 Uiso 1 1 calc R
C10 C 0.7938(6) 1.1832(5) 0.9025(5) 0.0577(12) Uani 1 1 d .
H10 H 0.8233 1.1553 0.9744 0.069 Uiso 1 1 calc R
C11 C 0.5446(7) 1.2513(5) 0.4678(5) 0.0619(14) Uani 1 1 d .
H11A H 0.5170 1.2167 0.3816 0.074 Uiso 1 1 calc R
H11B H 0.6499 1.2659 0.5008 0.074 Uiso 1 1 calc R
C12 C 0.5181(5) 1.3793(4) 0.4856(4) 0.0463(10) Uani 1 1 d .
C13 C 0.5175(6) 1.4386(5) 0.5961(4) 0.0580(13) Uani 1 1 d .
H13 H 0.5279 1.3967 0.6616 0.070 Uiso 1 1 calc R
C14 C 0.4984(6) 1.4404(4) 0.3883(4) 0.0526(11) Uani 1 1 d .
H14 H 0.4959 1.4006 0.3124 0.063 Uiso 1 1 calc R
C15 C 0.2217(7) 0.7332(6) 0.7816(5) 0.0698(16) Uani 1 1 d .
C16 C 0.1073(9) 0.5973(7) 0.7609(6) 0.108(3) Uani 1 1 d .
H16A H 0.1533 0.5418 0.8031 0.130 Uiso 1 1 calc R
H16B H 0.0255 0.6021 0.7920 0.130 Uiso 1 1 calc R
C17 C 0.0499(7) 0.5419(6) 0.6243(6) 0.085(2) Uani 1 1 d .
C18 C 0.1197(7) 0.4761(7) 0.5696(7) 0.096(2) Uani 1 1 d .
H18 H 0.2015 0.4595 0.6153 0.115 Uiso 1 1 calc R
C19 C -0.0690(8) 0.5674(7) 0.5560(7) 0.092(2) Uani 1 1 d .
H19 H -0.1166 0.6142 0.5935 0.111 Uiso 1 1 calc R
C20 C 0.6462(5) 0.8454(4) 0.9843(4) 0.0471(10) Uani 1 1 d .
C21 C 0.7021(6) 0.7682(4) 1.0731(5) 0.0557(11) Uani 1 1 d .
H21A H 0.7058 0.8046 1.1543 0.067 Uiso 1 1 calc R
H21B H 0.8018 0.7717 1.0727 0.067 Uiso 1 1 calc R
C22 C 0.5981(5) 0.6284(4) 1.0368(4) 0.0478(10) Uani 1 1 d .
C23 C 0.6315(6) 0.5337(5) 0.9705(5) 0.0626(13) Uani 1 1 d .
H23 H 0.7206 0.5554 0.9503 0.075 Uiso 1 1 calc R
C24 C 0.4657(6) 0.5911(5) 1.0654(5) 0.0637(13) Uani 1 1 d .
H24 H 0.4414 0.6524 1.1104 0.076 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'
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
H5A O5 H5B 93.3 . .
O2 Cd1 O3 86.88(14) . .
O2 Cd1 O3 133.89(13) . 2_677
O3 Cd1 O3 74.41(11) . 2_677
O2 Cd1 N1 97.47(15) . .
O3 Cd1 N1 167.50(13) . .
O3 Cd1 N1 109.86(12) 2_677 .
O2 Cd1 N3 137.24(13) . .
O3 Cd1 N3 98.65(14) . .
O3 Cd1 N3 87.80(13) 2_677 .
N1 Cd1 N3 70.22(14) . .
O2 Cd1 O1 53.93(15) . .
O3 Cd1 O1 96.06(14) . .
O3 Cd1 O1 86.06(14) 2_677 .
N1 Cd1 O1 95.97(14) . .
N3 Cd1 O1 161.91(14) . .
C10 S1 C9 88.8(3) . .
C15 O1 Cd1 85.3(3) . .
C15 O2 Cd1 98.1(4) . .
C20 O3 Cd1 106.1(3) . .
C20 O3 Cd1 140.0(3) . 2_677
Cd1 O3 Cd1 105.59(11) . 2_677
C7 N1 C1 106.1(4) . .
C7 N1 Cd1 117.9(3) . .
C1 N1 Cd1 136.0(3) . .
C7 N2 C6 106.5(4) . .
C7 N2 C11 129.4(5) . .
C6 N2 C11 124.1(4) . .
C10 N3 C8 111.2(4) . .
C10 N3 Cd1 131.0(3) . .
C8 N3 Cd1 117.1(3) . .
C6 C1 N1 109.7(4) . .
C6 C1 C2 120.1(5) . .
N1 C1 C2 130.2(5) . .
C3 C2 C1 113.0(6) . .
C3 C2 H2 123.5 . .
C1 C2 H2 123.5 . .
C4 C3 C2 126.3(7) . .
C4 C3 H3 116.9 . .
C2 C3 H3 116.9 . .
C3 C4 C5 123.0(6) . .
C3 C4 H4 118.5 . .
C5 C4 H4 118.5 . .
C6 C5 C4 113.5(6) . .
C6 C5 H5 123.2 . .
C4 C5 H5 123.2 . .
C5 C6 C1 124.1(6) . .
C5 C6 N2 130.5(5) . .
C1 C6 N2 105.3(4) . .
N1 C7 N2 112.4(4) . .
N1 C7 C8 120.1(4) . .
N2 C7 C8 127.5(4) . .
C9 C8 N3 115.4(5) . .
C9 C8 C7 130.3(5) . .
N3 C8 C7 114.3(4) . .
C8 C9 S1 109.1(4) . .
C8 C9 H9 125.4 . .
S1 C9 H9 125.4 . .
N3 C10 S1 115.5(4) . .
N3 C10 H10 122.3 . .
S1 C10 H10 122.3 . .
N2 C11 C12 113.1(4) . .
N2 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
N2 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C13 C12 C14 119.0(4) . .
C13 C12 C11 122.3(4) . .
C14 C12 C11 118.7(4) . .
C12 C13 C14 121.2(4) . 2_686
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 2_686 .
C12 C14 C13 119.8(4) . 2_686
C12 C14 H14 120.1 . .
C13 C14 H14 120.1 2_686 .
O2 C15 O1 122.2(5) . .
O2 C15 C16 118.8(6) . .
O1 C15 C16 119.0(6) . .
C17 C16 C15 108.3(5) . .
C17 C16 H16A 110.0 . .
C15 C16 H16A 110.0 . .
C17 C16 H16B 110.0 . .
C15 C16 H16B 110.0 . .
H16A C16 H16B 108.4 . .
C18 C17 C19 119.5(7) . .
C18 C17 C16 121.3(8) . .
C19 C17 C16 119.1(8) . .
C17 C18 C19 119.9(8) . 2_566
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 2_566 .
C17 C19 C18 120.6(7) . 2_566
C17 C19 H19 119.7 . .
C18 C19 H19 119.7 2_566 .
O4 C20 O3 121.5(4) . .
O4 C20 C21 121.0(4) . .
O3 C20 C21 117.4(4) . .
C20 C21 C22 109.1(4) . .
C20 C21 H21A 109.9 . .
C22 C21 H21A 109.9 . .
C20 C21 H21B 109.9 . .
C22 C21 H21B 109.9 . .
H21A C21 H21B 108.3 . .
C24 C22 C23 117.4(4) . .
C24 C22 C21 121.4(4) . .
C23 C22 C21 121.2(4) . .
C24 C23 C22 120.6(5) 2_667 .
C24 C23 H23 119.7 2_667 .
C22 C23 H23 119.7 . .
C23 C24 C22 121.9(5) 2_667 .
C23 C24 H24 119.0 2_667 .
C22 C24 H24 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 H5A 0.8576 .
O5 H5B 0.8493 .
Cd1 O2 2.266(4) .
Cd1 O3 2.282(3) .
Cd1 O3 2.287(3) 2_677
Cd1 N1 2.312(4) .
Cd1 N3 2.384(4) .
Cd1 O1 2.502(4) .
S1 C10 1.697(5) .
S1 C9 1.733(6) .
O1 C15 1.275(7) .
O2 C15 1.206(7) .
O3 C20 1.264(5) .
O3 Cd1 2.287(3) 2_677
O4 C20 1.238(6) .
N1 C7 1.323(5) .
N1 C1 1.384(6) .
N2 C7 1.352(5) .
N2 C6 1.413(7) .
N2 C11 1.462(6) .
N3 C10 1.283(6) .
N3 C8 1.360(6) .
C1 C6 1.383(6) .
C1 C2 1.405(7) .
C2 C3 1.373(7) .
C2 H2 0.9300 .
C3 C4 1.296(9) .
C3 H3 0.9300 .
C4 C5 1.377(9) .
C4 H4 0.9300 .
C5 C6 1.373(7) .
C5 H5 0.9300 .
C7 C8 1.474(7) .
C8 C9 1.346(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.510(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.375(6) .
C12 C14 1.378(6) .
C13 C14 1.387(6) 2_686
C13 H13 0.9300 .
C14 C13 1.387(6) 2_686
C14 H14 0.9300 .
C15 C16 1.535(8) .
C16 C17 1.533(9) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.343(10) .
C17 C19 1.369(10) .
C18 C19 1.398(10) 2_566
C18 H18 0.9300 .
C19 C18 1.398(10) 2_566
C19 H19 0.9300 .
C20 C21 1.510(6) .
C21 C22 1.521(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C24 1.375(7) .
C22 C23 1.392(7) .
C23 C24 1.372(7) 2_667
C23 H23 0.9300 .
C24 C23 1.372(7) 2_667
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_4
O2 Cd1 O1 C15 3.9(3) . .
O3 Cd1 O1 C15 -77.7(3) . .
O3 Cd1 O1 C15 -151.6(3) 2_677 .
N1 Cd1 O1 C15 98.8(3) . .
N3 Cd1 O1 C15 138.0(5) . .
O3 Cd1 O2 C15 95.6(4) . .
O3 Cd1 O2 C15 30.8(4) 2_677 .
N1 Cd1 O2 C15 -96.2(4) . .
N3 Cd1 O2 C15 -165.0(3) . .
O1 Cd1 O2 C15 -4.2(3) . .
O2 Cd1 O3 C20 67.2(3) . .
O3 Cd1 O3 C20 -155.4(4) 2_677 .
N1 Cd1 O3 C20 -43.6(6) . .
N3 Cd1 O3 C20 -70.1(3) . .
O1 Cd1 O3 C20 120.4(3) . .
O2 Cd1 O3 Cd1 -137.40(16) . 2_677
O3 Cd1 O3 Cd1 0.0 2_677 2_677
N1 Cd1 O3 Cd1 111.8(5) . 2_677
N3 Cd1 O3 Cd1 85.25(15) . 2_677
O1 Cd1 O3 Cd1 -84.18(17) . 2_677
O2 Cd1 N1 C7 -139.2(3) . .
O3 Cd1 N1 C7 -29.5(7) . .
O3 Cd1 N1 C7 78.5(3) 2_677 .
N3 Cd1 N1 C7 -1.5(3) . .
O1 Cd1 N1 C7 166.5(3) . .
O2 Cd1 N1 C1 37.5(4) . .
O3 Cd1 N1 C1 147.3(5) . .
O3 Cd1 N1 C1 -104.7(4) 2_677 .
N3 Cd1 N1 C1 175.2(4) . .
O1 Cd1 N1 C1 -16.8(4) . .
O2 Cd1 N3 C10 -106.9(5) . .
O3 Cd1 N3 C10 -12.1(5) . .
O3 Cd1 N3 C10 61.8(4) 2_677 .
N1 Cd1 N3 C10 173.8(5) . .
O1 Cd1 N3 C10 131.9(5) . .
O2 Cd1 N3 C8 84.3(4) . .
O3 Cd1 N3 C8 179.1(3) . .
O3 Cd1 N3 C8 -107.1(3) 2_677 .
N1 Cd1 N3 C8 5.0(3) . .
O1 Cd1 N3 C8 -36.9(6) . .
C7 N1 C1 C6 -1.3(5) . .
Cd1 N1 C1 C6 -178.3(3) . .
C7 N1 C1 C2 178.0(5) . .
Cd1 N1 C1 C2 1.0(8) . .
C6 C1 C2 C3 -0.5(7) . .
N1 C1 C2 C3 -179.7(5) . .
C1 C2 C3 C4 -0.1(9) . .
C2 C3 C4 C5 0.9(11) . .
C3 C4 C5 C6 -0.9(9) . .
C4 C5 C6 C1 0.3(8) . .
C4 C5 C6 N2 177.7(5) . .
N1 C1 C6 C5 179.8(4) . .
C2 C1 C6 C5 0.4(7) . .
N1 C1 C6 N2 1.7(5) . .
C2 C1 C6 N2 -177.6(4) . .
C7 N2 C6 C5 -179.4(5) . .
C11 N2 C6 C5 -0.4(8) . .
C7 N2 C6 C1 -1.5(5) . .
C11 N2 C6 C1 177.4(4) . .
C1 N1 C7 N2 0.3(5) . .
Cd1 N1 C7 N2 177.9(3) . .
C1 N1 C7 C8 -179.5(4) . .
Cd1 N1 C7 C8 -1.9(5) . .
C6 N2 C7 N1 0.8(5) . .
C11 N2 C7 N1 -178.1(4) . .
C6 N2 C7 C8 -179.4(4) . .
C11 N2 C7 C8 1.7(7) . .
C10 N3 C8 C9 0.6(6) . .
Cd1 N3 C8 C9 171.6(3) . .
C10 N3 C8 C7 -178.4(4) . .
Cd1 N3 C8 C7 -7.5(5) . .
N1 C7 C8 C9 -172.6(5) . .
N2 C7 C8 C9 7.7(8) . .
N1 C7 C8 N3 6.3(6) . .
N2 C7 C8 N3 -173.4(4) . .
N3 C8 C9 S1 -0.5(6) . .
C7 C8 C9 S1 178.4(4) . .
C10 S1 C9 C8 0.2(4) . .
C8 N3 C10 S1 -0.5(6) . .
Cd1 N3 C10 S1 -169.8(2) . .
C9 S1 C10 N3 0.2(4) . .
C7 N2 C11 C12 -95.8(6) . .
C6 N2 C11 C12 85.5(6) . .
N2 C11 C12 C13 45.0(7) . .
N2 C11 C12 C14 -137.0(5) . .
C14 C12 C13 C14 -1.8(9) . 2_686
C11 C12 C13 C14 176.2(5) . 2_686
C13 C12 C14 C13 1.7(9) . 2_686
C11 C12 C14 C13 -176.3(5) . 2_686
Cd1 O2 C15 O1 7.9(6) . .
Cd1 O2 C15 C16 -172.3(5) . .
Cd1 O1 C15 O2 -7.1(6) . .
Cd1 O1 C15 C16 173.1(5) . .
O2 C15 C16 C17 -67.2(9) . .
O1 C15 C16 C17 112.6(7) . .
C15 C16 C17 C18 87.9(9) . .
C15 C16 C17 C19 -87.7(8) . .
C19 C17 C18 C19 -1.0(11) . 2_566
C16 C17 C18 C19 -176.7(6) . 2_566
C18 C17 C19 C18 1.0(11) . 2_566
C16 C17 C19 C18 176.8(6) . 2_566
Cd1 O3 C20 O4 11.3(5) . .
Cd1 O3 C20 O4 -130.1(5) 2_677 .
Cd1 O3 C20 C21 -165.1(3) . .
Cd1 O3 C20 C21 53.5(6) 2_677 .
O4 C20 C21 C22 -84.6(6) . .
O3 C20 C21 C22 91.8(5) . .
C20 C21 C22 C24 -80.1(6) . .
C20 C21 C22 C23 98.2(5) . .
C24 C22 C23 C24 0.7(9) . 2_667
C21 C22 C23 C24 -177.7(5) . 2_667
C23 C22 C24 C23 -0.7(9) . 2_667
C21 C22 C24 C23 177.7(5) . 2_667
