#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/10/4311062.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_4311062
loop_
_publ_author_name
'Xiangru Meng'
'Yinglin Song'
'Hongwei Hou'
'Huayun Han'
'Bo Xiao'
'Yaoting Fan'
'Yu Zhu'
_publ_section_title
;
 Hydrothermal Syntheses, Crystal Structures, and Characteristics of a
 Series of Cd-btx Coordination Polymers (btx =
 1,4-Bis(triazol-1-ylmethyl)benzene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3528
_journal_page_last               3536
_journal_paper_doi               10.1021/ic0354670
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C24 H32 Cd2 N12 O12 S2'
_chemical_formula_weight         969.54
_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                89.90(3)
_cell_angle_beta                 101.75(3)
_cell_angle_gamma                102.37(3)
_cell_formula_units_Z            2
_cell_length_a                   12.407(3)
_cell_length_b                   12.805(3)
_cell_length_c                   11.297(2)
_cell_measurement_reflns_used    245
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     1714.7(7)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  R-AXIS-IV
_diffrn_measurement_method       'Osillation  frames'
_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    0.0525
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4431
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.7616
_exptl_absorpt_correction_T_min  0.7238
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.522
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.1048
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2767
_refine_ls_wR_factor_ref         0.2993
_reflns_number_gt                3133
_reflns_number_total             4431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0354670si20040217_122358_3.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1714.8(6)
_cod_database_code               4311062
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
Cd1 Cd 1.0000 -1.0000 -0.5000 0.0323(4) Uani 1 2 d S . .
Cd2 Cd 2.0000 -1.5000 0.0000 0.0326(4) Uani 1 2 d S . .
Cd3 Cd 2.0000 -1.5000 0.5000 0.0333(4) Uani 1 2 d S . .
Cd4 Cd 1.0000 -1.0000 0.0000 0.0297(4) Uani 1 2 d S . .
S1 S 1.9649(3) -1.6545(3) 0.2381(3) 0.0358(8) Uani 1 1 d . . .
S2 S 0.9523(3) -1.1541(2) 0.2394(2) 0.0359(8) Uani 1 1 d . . .
N1 N 1.1769(10) -1.0429(9) -0.4716(11) 0.039(3) Uani 1 1 d . . .
C2 C 1.2394(13) -1.0539(11) -0.5555(11) 0.044(4) Uani 1 1 d . . .
H2A H 1.2105 -1.0611 -0.6385 0.053 Uiso 1 1 calc R . .
N3 N 1.3489(9) -1.0403(8) -0.3861(9) 0.042(3) Uani 1 1 d . . .
N4 N 1.6528(8) -1.4601(7) -0.1086(9) 0.035(2) Uani 1 1 d . . .
C11 C 1.7633(12) -1.4538(11) 0.0595(11) 0.038(3) Uani 1 1 d . . .
H11A H 1.7924 -1.4521 0.1423 0.046 Uiso 1 1 calc R . .
N6 N 1.8250(10) -1.4590(10) -0.0265(11) 0.042(3) Uani 1 1 d . . .
N7 N 1.8289(10) -1.4505(9) 0.4708(12) 0.043(3) Uani 1 1 d . . .
C14 C 1.7380(12) -1.4991(12) 0.5143(13) 0.046(4) Uani 1 1 d . . .
H14A H 1.7270 -1.5696 0.5377 0.055 Uiso 1 1 calc R . .
N9 N 1.7140(9) -1.3456(8) 0.4828(9) 0.040(3) Uani 1 1 d . . .
N10 N 1.2843(9) -1.1533(9) 0.0126(9) 0.040(3) Uani 1 1 d . . .
C23 C 1.2631(13) -1.0004(13) -0.0264(14) 0.054(4) Uani 1 1 d . . .
H23A H 1.2769 -0.9295 -0.0482 0.065 Uiso 1 1 calc R . .
N12 N 1.1681(10) -1.0480(9) 0.0059(12) 0.042(3) Uani 1 1 d . . .
O1 O 0.9331(9) -1.1123(7) -0.3599(7) 0.053(3) Uani 1 1 d . . .
O2 O 2.0791(8) -1.3936(7) 0.1775(7) 0.045(2) Uani 1 1 d . . .
O3 O 1.9283(8) -1.6397(7) 0.1093(7) 0.047(2) Uani 1 1 d . . .
O4 O 2.0736(8) -1.6880(8) 0.2579(8) 0.058(3) Uani 1 1 d . . .
O5 O 1.8822(8) -1.7316(8) 0.2841(8) 0.061(3) Uani 1 1 d . . .
O6 O 1.9850(9) -1.5487(7) 0.3015(7) 0.056(3) Uani 1 1 d . . .
O7 O 2.0984(8) -1.3257(7) 0.4782(7) 0.046(2) Uani 1 1 d . . .
O8 O 0.9018(8) -1.1732(7) -0.0760(7) 0.048(2) Uani 1 1 d . . .
O9 O 1.0113(8) -1.0551(6) 0.1939(7) 0.045(2) Uani 1 1 d . . .
O10 O 0.8567(8) -1.2067(8) 0.1478(8) 0.061(3) Uani 1 1 d . . .
O11 O 1.0331(11) -1.2210(10) 0.2722(9) 0.084(4) Uani 1 1 d . . .
O12 O 0.9158(8) -1.1291(6) 0.3495(7) 0.045(2) Uani 1 1 d . . .
C1 C 1.2472(11) -1.0346(10) -0.3686(12) 0.040(3) Uani 1 1 d . . .
H1B H 1.2294 -1.0260 -0.2936 0.048 Uiso 1 1 calc R . .
N2 N 1.3438(13) -1.0534(13) -0.5066(12) 0.060(4) Uani 1 1 d . . .
C3 C 1.4550(12) -1.0382(11) -0.2999(13) 0.056(4) Uani 1 1 d . . .
H3A H 1.4525 -1.0044 -0.2240 0.067 Uiso 1 1 calc R . .
H3B H 1.5166 -0.9950 -0.3309 0.067 Uiso 1 1 calc R . .
C4 C 1.4781(11) -1.1478(10) -0.2765(10) 0.037(3) Uani 1 1 d . . .
C5 C 1.5877(11) -1.1599(11) -0.2391(12) 0.050(4) Uani 1 1 d . . .
H5C H 1.6469 -1.1004 -0.2323 0.060 Uiso 1 1 calc R . .
C6 C 1.6106(13) -1.2592(13) -0.2118(13) 0.049(4) Uani 1 1 d . . .
H6A H 1.6851 -1.2658 -0.1885 0.059 Uiso 1 1 calc R . .
C7 C 1.5248(11) -1.3481(9) -0.2188(10) 0.034(3) Uani 1 1 d . . .
C8 C 1.4160(11) -1.3396(11) -0.2575(12) 0.046(3) Uani 1 1 d . . .
H8C H 1.3579 -1.4003 -0.2664 0.055 Uiso 1 1 calc R . .
C9 C 1.3918(14) -1.2396(14) -0.2839(13) 0.055(4) Uani 1 1 d . . .
H9A H 1.3170 -1.2339 -0.3069 0.066 Uiso 1 1 calc R . .
C10 C 1.5478(11) -1.4591(11) -0.1945(13) 0.049(4) Uani 1 1 d . . .
H10B H 1.4856 -1.5018 -0.1638 0.059 Uiso 1 1 calc R . .
H10C H 1.5497 -1.4930 -0.2705 0.059 Uiso 1 1 calc R . .
N5 N 1.6615(13) -1.4515(13) 0.0136(12) 0.058(4) Uani 1 1 d . . .
C12 C 1.7527(11) -1.4627(11) -0.1294(11) 0.043(3) Uani 1 1 d . . .
H12B H 1.7695 -1.4665 -0.2056 0.052 Uiso 1 1 calc R . .
C13 C 1.8114(11) -1.3517(11) 0.4525(11) 0.041(3) Uani 1 1 d . . .
H13A H 1.8593 -1.2961 0.4234 0.049 Uiso 1 1 calc R . .
N8 N 1.6680(12) -1.4393(13) 0.5204(16) 0.067(4) Uani 1 1 d . . .
C15 C 1.6611(12) -1.2522(12) 0.4722(11) 0.051(4) Uani 1 1 d . . .
H15A H 1.7198 -1.1876 0.4784 0.061 Uiso 1 1 calc R . .
H15B H 1.6243 -1.2498 0.5398 0.061 Uiso 1 1 calc R . .
C16 C 1.5753(12) -1.2521(10) 0.3556(12) 0.043(3) Uani 1 1 d . . .
C17 C 1.6073(12) -1.2489(13) 0.2439(12) 0.044(4) Uani 1 1 d . . .
H17A H 1.6815 -1.2484 0.2397 0.053 Uiso 1 1 calc R . .
C18 C 1.5268(10) -1.2463(11) 0.1388(11) 0.040(3) Uani 1 1 d . . .
H18A H 1.5484 -1.2427 0.0645 0.048 Uiso 1 1 calc R . .
C19 C 1.4184(11) -1.2489(10) 0.1422(13) 0.047(4) Uani 1 1 d . . .
C20 C 1.3867(13) -1.2512(15) 0.2551(13) 0.059(4) Uani 1 1 d . . .
H20A H 1.3123 -1.2515 0.2585 0.071 Uiso 1 1 calc R . .
C21 C 1.4649(11) -1.2529(11) 0.3608(12) 0.047(3) Uani 1 1 d . . .
H21A H 1.4433 -1.2546 0.4351 0.057 Uiso 1 1 calc R . .
C22 C 1.3337(13) -1.2486(11) 0.0265(11) 0.052(4) Uani 1 1 d . . .
H22A H 1.3698 -1.2544 -0.0410 0.063 Uiso 1 1 calc R . .
H22B H 1.2731 -1.3115 0.0220 0.063 Uiso 1 1 calc R . .
N11 N 1.3352(14) -1.0602(13) -0.0252(17) 0.073(5) Uani 1 1 d . . .
C24 C 1.1837(12) -1.1443(11) 0.0263(11) 0.045(3) Uani 1 1 d . . .
H24A H 1.1304 -1.1998 0.0479 0.054 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'
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
_geom_angle_publ_flag
O12 Cd1 O12 180.0(3) 2_735 1_554 ?
O12 Cd1 O1 90.2(3) 2_735 2_734 ?
O12 Cd1 O1 89.8(3) 1_554 2_734 ?
O12 Cd1 O1 89.8(3) 2_735 . ?
O12 Cd1 O1 90.2(3) 1_554 . ?
O1 Cd1 O1 180.0(4) 2_734 . ?
O12 Cd1 N1 94.8(4) 2_735 2_734 ?
O12 Cd1 N1 85.2(4) 1_554 2_734 ?
O1 Cd1 N1 96.4(4) 2_734 2_734 ?
O1 Cd1 N1 83.6(4) . 2_734 ?
O12 Cd1 N1 85.2(4) 2_735 . ?
O12 Cd1 N1 94.8(4) 1_554 . ?
O1 Cd1 N1 83.6(4) 2_734 . ?
O1 Cd1 N1 96.4(4) . . ?
N1 Cd1 N1 180.000(2) 2_734 . ?
O3 Cd2 O3 180.0(3) 2_925 . ?
O3 Cd2 N6 94.2(4) 2_925 . ?
O3 Cd2 N6 85.8(4) . . ?
O3 Cd2 N6 85.8(4) 2_925 2_925 ?
O3 Cd2 N6 94.2(4) . 2_925 ?
N6 Cd2 N6 180.000(2) . 2_925 ?
O3 Cd2 O2 89.1(3) 2_925 . ?
O3 Cd2 O2 90.9(3) . . ?
N6 Cd2 O2 95.8(4) . . ?
N6 Cd2 O2 84.2(4) 2_925 . ?
O3 Cd2 O2 90.9(3) 2_925 2_925 ?
O3 Cd2 O2 89.1(3) . 2_925 ?
N6 Cd2 O2 84.2(4) . 2_925 ?
N6 Cd2 O2 95.8(4) 2_925 2_925 ?
O2 Cd2 O2 180.000(2) . 2_925 ?
O6 Cd3 O6 180.00(11) 2_926 . ?
O6 Cd3 N7 84.5(4) 2_926 . ?
O6 Cd3 N7 95.5(4) . . ?
O6 Cd3 N7 95.5(4) 2_926 2_926 ?
O6 Cd3 N7 84.5(4) . 2_926 ?
N7 Cd3 N7 180.0(5) . 2_926 ?
O6 Cd3 O7 87.0(3) 2_926 . ?
O6 Cd3 O7 93.0(3) . . ?
N7 Cd3 O7 92.9(4) . . ?
N7 Cd3 O7 87.1(4) 2_926 . ?
O6 Cd3 O7 93.0(3) 2_926 2_926 ?
O6 Cd3 O7 87.0(3) . 2_926 ?
N7 Cd3 O7 87.1(4) . 2_926 ?
N7 Cd3 O7 92.9(4) 2_926 2_926 ?
O7 Cd3 O7 180.000(2) . 2_926 ?
O9 Cd4 O9 180.0(4) . 2_735 ?
O9 Cd4 N12 93.0(4) . 2_735 ?
O9 Cd4 N12 87.0(4) 2_735 2_735 ?
O9 Cd4 N12 87.0(4) . . ?
O9 Cd4 N12 93.0(4) 2_735 . ?
N12 Cd4 N12 180.000(1) 2_735 . ?
O9 Cd4 O8 89.5(3) . 2_735 ?
O9 Cd4 O8 90.5(3) 2_735 2_735 ?
N12 Cd4 O8 90.2(4) 2_735 2_735 ?
N12 Cd4 O8 89.8(4) . 2_735 ?
O9 Cd4 O8 90.5(3) . . ?
O9 Cd4 O8 89.5(3) 2_735 . ?
N12 Cd4 O8 89.8(4) 2_735 . ?
N12 Cd4 O8 90.2(4) . . ?
O8 Cd4 O8 180.000(1) 2_735 . ?
O5 S1 O3 111.9(6) . . ?
O5 S1 O4 110.6(6) . . ?
O3 S1 O4 108.8(6) . . ?
O5 S1 O6 110.5(6) . . ?
O3 S1 O6 107.2(5) . . ?
O4 S1 O6 107.6(6) . . ?
O10 S2 O11 111.5(7) . . ?
O10 S2 O12 110.6(6) . . ?
O11 S2 O12 107.6(5) . . ?
O10 S2 O9 110.2(5) . . ?
O11 S2 O9 107.2(7) . . ?
O12 S2 O9 109.6(5) . . ?
C1 N1 C2 104.7(12) . . ?
C1 N1 Cd1 124.3(9) . . ?
C2 N1 Cd1 129.0(10) . . ?
N2 C2 N1 112.5(13) . . ?
C1 N3 N2 109.1(11) . . ?
C1 N3 C3 131.0(11) . . ?
N2 N3 C3 119.9(12) . . ?
C12 N4 N5 108.4(11) . . ?
C12 N4 C10 129.4(11) . . ?
N5 N4 C10 122.1(11) . . ?
N5 C11 N6 112.3(12) . . ?
C12 N6 C11 104.4(12) . . ?
C12 N6 Cd2 126.2(9) . . ?
C11 N6 Cd2 127.4(9) . . ?
C13 N7 C14 102.5(12) . . ?
C13 N7 Cd3 126.4(10) . . ?
C14 N7 Cd3 126.4(10) . . ?
N8 C14 N7 114.1(14) . . ?
N8 N9 C13 109.3(12) . . ?
N8 N9 C15 123.9(12) . . ?
C13 N9 C15 126.8(11) . . ?
C24 N10 N11 107.9(12) . . ?
C24 N10 C22 128.3(12) . . ?
N11 N10 C22 123.6(12) . . ?
N11 C23 N12 114.9(15) . . ?
N11 C23 C24 76.4(11) . . ?
N12 C23 C24 38.5(8) . . ?
C24 N12 C23 102.1(13) . . ?
C24 N12 Cd4 123.7(10) . . ?
C23 N12 Cd4 133.4(10) . . ?
S1 O3 Cd2 126.9(5) . . ?
S1 O6 Cd3 132.1(5) . . ?
S2 O9 Cd4 129.8(5) . . ?
S2 O12 Cd1 129.9(5) . 1_556 ?
N1 C1 N3 109.8(11) . . ?
C2 N2 N3 103.9(12) . . ?
N3 C3 C4 113.0(11) . . ?
C5 C4 C9 117.3(13) . . ?
C5 C4 C3 120.0(12) . . ?
C9 C4 C3 122.6(13) . . ?
C4 C5 C6 121.0(14) . . ?
C7 C6 C5 120.8(14) . . ?
C8 C7 C6 119.8(12) . . ?
C8 C7 C10 118.1(12) . . ?
C6 C7 C10 121.8(13) . . ?
C7 C8 C9 119.8(13) . . ?
C4 C9 C8 121.2(15) . . ?
N4 C10 C7 114.5(11) . . ?
C11 N5 N4 105.2(12) . . ?
N6 C12 N4 109.7(11) . . ?
N7 C13 N9 109.1(12) . . ?
C14 N8 N9 104.9(13) . . ?
N9 C15 C16 114.5(10) . . ?
C21 C16 C17 119.9(12) . . ?
C21 C16 C15 119.3(13) . . ?
C17 C16 C15 120.7(13) . . ?
C18 C17 C16 119.2(13) . . ?
C19 C18 C17 121.6(12) . . ?
C18 C19 C20 119.1(13) . . ?
C18 C19 C22 119.9(13) . . ?
C20 C19 C22 121.1(13) . . ?
C21 C20 C19 120.6(14) . . ?
C20 C21 C16 119.6(13) . . ?
N10 C22 C19 114.8(10) . . ?
C23 N11 N10 103.4(13) . . ?
N12 C24 N10 111.6(13) . . ?
N12 C24 C23 39.4(8) . . ?
N10 C24 C23 72.2(9) . . ?
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 O12 2.294(8) 2_735 ?
Cd1 O12 2.294(8) 1_554 ?
Cd1 O1 2.298(9) 2_734 ?
Cd1 O1 2.298(9) . ?
Cd1 N1 2.334(12) 2_734 ?
Cd1 N1 2.334(12) . ?
Cd2 O3 2.297(8) 2_925 ?
Cd2 O3 2.297(8) . ?
Cd2 N6 2.303(12) . ?
Cd2 N6 2.303(12) 2_925 ?
Cd2 O2 2.340(8) . ?
Cd2 O2 2.340(8) 2_925 ?
Cd3 O6 2.288(8) 2_926 ?
Cd3 O6 2.288(8) . ?
Cd3 N7 2.303(12) . ?
Cd3 N7 2.303(12) 2_926 ?
Cd3 O7 2.342(8) . ?
Cd3 O7 2.342(8) 2_926 ?
Cd4 O9 2.286(7) . ?
Cd4 O9 2.286(7) 2_735 ?
Cd4 N12 2.286(12) 2_735 ?
Cd4 N12 2.286(12) . ?
Cd4 O8 2.359(8) 2_735 ?
Cd4 O8 2.359(8) . ?
S1 O5 1.442(9) . ?
S1 O3 1.459(8) . ?
S1 O4 1.476(10) . ?
S1 O6 1.481(9) . ?
S2 O10 1.446(9) . ?
S2 O11 1.446(10) . ?
S2 O12 1.466(8) . ?
S2 O9 1.471(8) . ?
N1 C1 1.294(17) . ?
N1 C2 1.367(17) . ?
C2 N2 1.30(2) . ?
N3 C1 1.334(15) . ?
N3 N2 1.358(17) . ?
N3 C3 1.465(16) . ?
N4 C12 1.314(15) . ?
N4 N5 1.365(16) . ?
N4 C10 1.461(15) . ?
C11 N5 1.27(2) . ?
C11 N6 1.364(17) . ?
N6 C12 1.310(16) . ?
N7 C13 1.338(17) . ?
N7 C14 1.351(18) . ?
C14 N8 1.29(2) . ?
N9 N8 1.323(18) . ?
N9 C13 1.339(16) . ?
N9 C15 1.477(16) . ?
N10 C24 1.318(16) . ?
N10 N11 1.337(18) . ?
N10 C22 1.473(15) . ?
C23 N11 1.29(2) . ?
C23 N12 1.327(19) . ?
C23 C24 2.04(2) . ?
N12 C24 1.301(17) . ?
O12 Cd1 2.294(8) 1_556 ?
C3 C4 1.504(18) . ?
C4 C5 1.381(17) . ?
C4 C9 1.40(2) . ?
C5 C6 1.38(2) . ?
C6 C7 1.372(19) . ?
C7 C8 1.359(17) . ?
C7 C10 1.523(17) . ?
C8 C9 1.39(2) . ?
C15 C16 1.515(17) . ?
C16 C21 1.381(18) . ?
C16 C17 1.40(2) . ?
C17 C18 1.393(16) . ?
C18 C19 1.346(17) . ?
C19 C20 1.41(2) . ?
C19 C22 1.502(17) . ?
C20 C21 1.380(18) . ?
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
O12 Cd1 N1 C1 33.1(11) 2_735 . . . ?
O12 Cd1 N1 C1 -146.9(11) 1_554 . . . ?
O1 Cd1 N1 C1 123.8(11) 2_734 . . . ?
O1 Cd1 N1 C1 -56.2(11) . . . . ?
N1 Cd1 N1 C1 0(100) 2_734 . . . ?
O12 Cd1 N1 C2 -128.6(12) 2_735 . . . ?
O12 Cd1 N1 C2 51.4(12) 1_554 . . . ?
O1 Cd1 N1 C2 -37.9(12) 2_734 . . . ?
O1 Cd1 N1 C2 142.1(12) . . . . ?
N1 Cd1 N1 C2 0(100) 2_734 . . . ?
C1 N1 C2 N2 0.5(17) . . . . ?
Cd1 N1 C2 N2 164.9(11) . . . . ?
N5 C11 N6 C12 -1.7(17) . . . . ?
N5 C11 N6 Cd2 -166.2(11) . . . . ?
O3 Cd2 N6 C12 65.2(12) 2_925 . . . ?
O3 Cd2 N6 C12 -114.8(12) . . . . ?
N6 Cd2 N6 C12 -47(100) 2_925 . . . ?
O2 Cd2 N6 C12 154.7(12) . . . . ?
O2 Cd2 N6 C12 -25.3(12) 2_925 . . . ?
O3 Cd2 N6 C11 -133.5(12) 2_925 . . . ?
O3 Cd2 N6 C11 46.5(12) . . . . ?
N6 Cd2 N6 C11 114(100) 2_925 . . . ?
O2 Cd2 N6 C11 -44.0(12) . . . . ?
O2 Cd2 N6 C11 136.0(12) 2_925 . . . ?
O6 Cd3 N7 C13 85.2(12) 2_926 . . . ?
O6 Cd3 N7 C13 -94.8(12) . . . . ?
N7 Cd3 N7 C13 -45(100) 2_926 . . . ?
O7 Cd3 N7 C13 -1.5(12) . . . . ?
O7 Cd3 N7 C13 178.5(12) 2_926 . . . ?
O6 Cd3 N7 C14 -66.2(12) 2_926 . . . ?
O6 Cd3 N7 C14 113.8(12) . . . . ?
N7 Cd3 N7 C14 163(100) 2_926 . . . ?
O7 Cd3 N7 C14 -153.0(12) . . . . ?
O7 Cd3 N7 C14 27.0(12) 2_926 . . . ?
C13 N7 C14 N8 1.6(19) . . . . ?
Cd3 N7 C14 N8 158.4(12) . . . . ?
N11 C23 N12 C24 -1(2) . . . . ?
N11 C23 N12 Cd4 -170.4(13) . . . . ?
C24 C23 N12 Cd4 -169(2) . . . . ?
O9 Cd4 N12 C24 58.7(12) . . . . ?
O9 Cd4 N12 C24 -121.3(12) 2_735 . . . ?
N12 Cd4 N12 C24 53(100) 2_735 . . . ?
O8 Cd4 N12 C24 148.2(12) 2_735 . . . ?
O8 Cd4 N12 C24 -31.8(12) . . . . ?
O9 Cd4 N12 C23 -133.8(15) . . . . ?
O9 Cd4 N12 C23 46.2(15) 2_735 . . . ?
N12 Cd4 N12 C23 -139(100) 2_735 . . . ?
O8 Cd4 N12 C23 -44.2(15) 2_735 . . . ?
O8 Cd4 N12 C23 135.8(15) . . . . ?
O5 S1 O3 Cd2 162.8(7) . . . . ?
O4 S1 O3 Cd2 -74.6(8) . . . . ?
O6 S1 O3 Cd2 41.5(8) . . . . ?
O3 Cd2 O3 S1 -47(100) 2_925 . . . ?
N6 Cd2 O3 S1 -115.1(7) . . . . ?
N6 Cd2 O3 S1 64.9(7) 2_925 . . . ?
O2 Cd2 O3 S1 -19.3(7) . . . . ?
O2 Cd2 O3 S1 160.7(7) 2_925 . . . ?
O5 S1 O6 Cd3 40.1(10) . . . . ?
O3 S1 O6 Cd3 162.3(7) . . . . ?
O4 S1 O6 Cd3 -80.8(9) . . . . ?
O6 Cd3 O6 S1 -99(100) 2_926 . . . ?
N7 Cd3 O6 S1 -108.1(9) . . . . ?
N7 Cd3 O6 S1 71.9(9) 2_926 . . . ?
O7 Cd3 O6 S1 158.7(8) . . . . ?
O7 Cd3 O6 S1 -21.3(8) 2_926 . . . ?
O10 S2 O9 Cd4 -16.1(9) . . . . ?
O11 S2 O9 Cd4 105.5(7) . . . . ?
O12 S2 O9 Cd4 -138.0(6) . . . . ?
O9 Cd4 O9 S2 -26(100) 2_735 . . . ?
N12 Cd4 O9 S2 77.3(7) 2_735 . . . ?
N12 Cd4 O9 S2 -102.7(7) . . . . ?
O8 Cd4 O9 S2 167.6(7) 2_735 . . . ?
O8 Cd4 O9 S2 -12.4(7) . . . . ?
O10 S2 O12 Cd1 -155.5(7) . . . 1_556 ?
O11 S2 O12 Cd1 82.5(9) . . . 1_556 ?
O9 S2 O12 Cd1 -33.8(8) . . . 1_556 ?
C2 N1 C1 N3 -0.1(14) . . . . ?
Cd1 N1 C1 N3 -165.4(8) . . . . ?
N2 N3 C1 N1 -0.3(15) . . . . ?
C3 N3 C1 N1 -178.1(12) . . . . ?
N1 C2 N2 N3 -0.6(18) . . . . ?
C1 N3 N2 C2 0.6(16) . . . . ?
C3 N3 N2 C2 178.6(12) . . . . ?
C1 N3 C3 C4 99.3(16) . . . . ?
N2 N3 C3 C4 -78.3(16) . . . . ?
N3 C3 C4 C5 154.4(12) . . . . ?
N3 C3 C4 C9 -29.5(19) . . . . ?
C9 C4 C5 C6 1(2) . . . . ?
C3 C4 C5 C6 177.1(13) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C5 C6 C7 C8 3(2) . . . . ?
C5 C6 C7 C10 177.3(13) . . . . ?
C6 C7 C8 C9 -3(2) . . . . ?
C10 C7 C8 C9 -178.3(12) . . . . ?
C5 C4 C9 C8 -2(2) . . . . ?
C3 C4 C9 C8 -177.7(13) . . . . ?
C7 C8 C9 C4 3(2) . . . . ?
C12 N4 C10 C7 -95.4(16) . . . . ?
N5 N4 C10 C7 80.3(16) . . . . ?
C8 C7 C10 N4 -155.4(12) . . . . ?
C6 C7 C10 N4 29.8(18) . . . . ?
N6 C11 N5 N4 2.6(18) . . . . ?
C12 N4 N5 C11 -2.6(16) . . . . ?
C10 N4 N5 C11 -179.2(12) . . . . ?
C11 N6 C12 N4 -0.1(15) . . . . ?
Cd2 N6 C12 N4 164.6(8) . . . . ?
N5 N4 C12 N6 1.7(15) . . . . ?
C10 N4 C12 N6 177.9(12) . . . . ?
C14 N7 C13 N9 -0.8(15) . . . . ?
Cd3 N7 C13 N9 -157.7(9) . . . . ?
N8 N9 C13 N7 -0.1(16) . . . . ?
C15 N9 C13 N7 -177.6(12) . . . . ?
N7 C14 N8 N9 -2(2) . . . . ?
C13 N9 N8 C14 1.0(18) . . . . ?
C15 N9 N8 C14 178.6(12) . . . . ?
N8 N9 C15 C16 -83.2(17) . . . . ?
C13 N9 C15 C16 93.9(16) . . . . ?
N9 C15 C16 C21 119.3(13) . . . . ?
N9 C15 C16 C17 -62.1(17) . . . . ?
C21 C16 C17 C18 0(2) . . . . ?
C15 C16 C17 C18 -178.5(13) . . . . ?
C16 C17 C18 C19 -1(2) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C17 C18 C19 C22 -178.5(13) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C22 C19 C20 C21 179.1(14) . . . . ?
C19 C20 C21 C16 0(2) . . . . ?
C17 C16 C21 C20 0(2) . . . . ?
C15 C16 C21 C20 179.0(14) . . . . ?
C24 N10 C22 C19 -103.3(16) . . . . ?
N11 N10 C22 C19 81.4(18) . . . . ?
C18 C19 C22 N10 -115.5(14) . . . . ?
C20 C19 C22 N10 64.1(19) . . . . ?
N12 C23 N11 N10 -1(2) . . . . ?
C24 C23 N11 N10 -1.7(12) . . . . ?
C24 N10 N11 C23 2.7(18) . . . . ?
C22 N10 N11 C23 178.9(13) . . . . ?
C23 N12 C24 N10 2.7(16) . . . . ?
Cd4 N12 C24 N10 173.5(8) . . . . ?
Cd4 N12 C24 C23 170.8(17) . . . . ?
N11 N10 C24 N12 -3.6(17) . . . . ?
C22 N10 C24 N12 -179.5(12) . . . . ?
N11 N10 C24 C23 -1.7(12) . . . . ?
C22 N10 C24 C23 -177.7(13) . . . . ?
N11 C23 C24 N12 179.1(19) . . . . ?
N11 C23 C24 N10 1.8(12) . . . . ?
N12 C23 C24 N10 -177.3(16) . . . . ?
