#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/15/2231551.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231551
loop_
_publ_author_name
'Chen, Lai-Chen'
'Huo, Shu-Min'
'Chen, Hao-Zhao'
'Yang, Ya-Qing'
'Zeng, Rong-Hua'
_publ_section_title
;
 Poly[μ-aqua-diaqua(μ₃-1H-benzimidazole-5-carboxylato-κ³N³:O,O')(μ₂-1H-benzimidazole-5-carboxylato-κ³N³:O:O')-μ₅-sulfato-μ₄-sulfato-tricadmium]
;
_journal_coeditor_code           HY2460
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1312
_journal_page_last               m1313
_journal_paper_doi               10.1107/S1600536811034477
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd3 (C8 H5 N2 O2)2 (S O4)2 (H2 O)3]'
_chemical_formula_moiety         'C16 H16 Cd3 N4 O15 S2'
_chemical_formula_sum            'C16 H16 Cd3 N4 O15 S2'
_chemical_formula_weight         905.65
_chemical_name_systematic
;
Poly[μ-aqua-diaqua(μ₃-1H-benzimidazole-5-carboxylato-
κ³N³:O,O')(μ₂-1H-benzimidazole-5-
carboxylato-κ³N³:O:O')-μ₅-sulfato-μ₄-sulfato-
tricadmium]
;
_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                104.3130(10)
_cell_angle_beta                 96.6620(10)
_cell_angle_gamma                97.6460(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5932(8)
_cell_length_b                   13.0463(16)
_cell_length_c                   13.5933(16)
_cell_measurement_reflns_used    3917
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.48
_cell_volume                     1109.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5772
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.5083
_exptl_absorpt_correction_T_min  0.4535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.713
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+1.2679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                3593
_reflns_number_total             3935
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            hy2460.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2231551
_cod_database_fobs_code          2231551
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Cd Cd1 0.61304(4) 0.48371(2) 0.37140(2) 0.01777(9) Uani d U 1 1
Cd Cd2 0.84093(4) 0.24373(2) 0.30872(2) 0.01851(9) Uani d . 1 1
Cd Cd3 1.17453(4) 0.31863(2) 0.10959(2) 0.01829(9) Uani d . 1 1
S S1 0.66513(14) 0.33480(8) 0.11673(7) 0.0152(2) Uani d . 1 1
S S2 1.12894(14) 0.49174(7) 0.36347(7) 0.0135(2) Uani d . 1 1
N N1 1.0207(5) 0.2733(3) -0.0571(2) 0.0197(7) Uani d . 1 1
C C6 1.0162(6) 0.3440(3) -0.1108(3) 0.0225(9) Uani d . 1 1
H H6 1.0520 0.4177 -0.0821 0.027 Uiso calc R 1 1
C C8 0.9189(6) 0.0704(3) -0.1153(3) 0.0154(8) Uani d . 1 1
H H8 0.9361 0.0589 -0.0502 0.018 Uiso calc R 1 1
C C7 0.9513(6) 0.1732(3) -0.1279(3) 0.0156(8) Uani d . 1 1
C C3 0.8338(6) 0.0033(3) -0.3013(3) 0.0218(9) Uani d . 1 1
H H3 0.8002 -0.0553 -0.3589 0.026 Uiso calc R 1 1
C C4 0.8563(7) 0.1046(4) -0.3146(3) 0.0246(9) Uani d . 1 1
H H4 0.8338 0.1158 -0.3797 0.030 Uiso calc R 1 1
C C5 0.9148(6) 0.1906(3) -0.2263(3) 0.0191(8) Uani d . 1 1
C C2 0.8598(6) -0.0150(3) -0.2030(3) 0.0161(8) Uani d . 1 1
C C16 0.6557(7) 0.8881(3) 0.4017(3) 0.0226(9) Uani d . 1 1
H H16 0.6714 0.8841 0.4695 0.027 Uiso calc R 1 1
C C9 0.6064(6) 0.6877(3) 0.3474(3) 0.0195(9) Uani d . 1 1
C C10 0.6106(6) 0.7927(3) 0.3226(3) 0.0183(8) Uani d . 1 1
C C15 0.6775(7) 0.9878(3) 0.3828(3) 0.0240(9) Uani d . 1 1
H H15 0.7064 1.0506 0.4361 0.029 Uiso calc R 1 1
O O6 0.8233(4) 0.2704(2) 0.1470(2) 0.0239(6) Uani d . 1 1
O O5 0.5458(5) 0.3615(2) 0.2041(2) 0.0259(7) Uani d . 1 1
O O8 0.7711(5) 0.4300(2) 0.0964(2) 0.0303(7) Uani d . 1 1
O O4 0.5783(5) 0.6023(2) 0.2762(2) 0.0275(7) Uani d . 1 1
O O3 0.6395(5) 0.6846(2) 0.4412(2) 0.0257(6) Uani d U 1 1
O O9 0.9346(4) 0.4272(2) 0.3769(2) 0.0198(6) Uani d . 1 1
O O10 1.0948(5) 0.6016(2) 0.3744(2) 0.0238(6) Uani d . 1 1
O O12 1.1865(5) 0.4465(2) 0.2640(2) 0.0276(7) Uani d . 1 1
O O7 0.5172(5) 0.2693(2) 0.0280(2) 0.0295(7) Uani d . 1 1
C C11 0.5815(6) 0.7939(3) 0.2201(3) 0.0182(8) Uani d . 1 1
H H11 0.5493 0.7311 0.1668 0.022 Uiso calc R 1 1
C C12 0.6033(6) 0.8950(3) 0.2021(3) 0.0170(8) Uani d . 1 1
C C14 0.6545(6) 0.9901(3) 0.2807(3) 0.0190(8) Uani d . 1 1
O O11 1.2984(4) 0.4879(2) 0.4437(2) 0.0231(6) Uani d . 1 1
N N2 0.9543(5) 0.2985(3) -0.2121(3) 0.0234(8) Uani d . 1 1
H H2 0.9420 0.3318 -0.2591 0.028 Uiso calc R 1 1
N N4 0.5920(5) 0.9255(3) 0.1113(2) 0.0188(7) Uani d . 1 1
H H4A 0.5611 0.8834 0.0501 0.023 Uiso calc R 1 1
C C1 0.8336(6) -0.1274(3) -0.1935(3) 0.0188(9) Uani d . 1 1
O O1 0.8145(5) -0.1439(2) -0.1085(2) 0.0266(7) Uani d . 1 1
N N3 0.6749(5) 1.0765(3) 0.2371(2) 0.0191(7) Uani d . 1 1
C C13 0.6382(6) 1.0324(3) 0.1363(3) 0.0222(9) Uani d . 1 1
H H13 0.6441 1.0719 0.0881 0.027 Uiso calc R 1 1
O O2 0.8337(4) -0.2035(2) -0.2739(2) 0.0245(7) Uani d . 1 1
O O2W 0.9522(5) 0.2349(2) 0.4699(2) 0.0254(7) Uani d . 1 1
H H3W 1.0790 0.2374 0.4926 0.030 Uiso d R 1 1
H H4W 0.8920 0.2573 0.5212 0.030 Uiso d R 1 1
O O3W 1.3093(5) 0.4879(2) 0.0835(2) 0.0305(7) Uani d . 1 1
H H5W 1.3544 0.5197 0.0409 0.037 Uiso d R 1 1
H H6W 1.3685 0.5238 0.1434 0.037 Uiso d R 1 1
O O1W 0.5431(4) 0.3032(2) 0.3864(2) 0.0199(6) Uani d . 1 1
H H1W 0.5114 0.3053 0.4457 0.024 Uiso d R 1 1
H H2W 0.4386 0.2693 0.3422 0.024 Uiso d R 1 1
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O4 Cd1 O9 . . 113.71(10)
O4 Cd1 O5 . . 80.91(10)
O9 Cd1 O5 . . 83.30(10)
O4 Cd1 O11 . 1_455 99.81(10)
O9 Cd1 O11 . 1_455 145.80(9)
O5 Cd1 O11 . 1_455 109.59(10)
O4 Cd1 O1W . . 149.15(10)
O9 Cd1 O1W . . 75.24(9)
O5 Cd1 O1W . . 70.61(10)
O11 Cd1 O1W 1_455 . 79.48(9)
O4 Cd1 O11 . 2_766 130.86(10)
O9 Cd1 O11 . 2_766 80.54(9)
O5 Cd1 O11 . 2_766 148.10(10)
O11 Cd1 O11 1_455 2_766 72.16(10)
O1W Cd1 O11 . 2_766 78.73(9)
O4 Cd1 O3 . . 54.20(9)
O9 Cd1 O3 . . 113.17(10)
O5 Cd1 O3 . . 135.11(9)
O11 Cd1 O3 1_455 . 80.54(10)
O1W Cd1 O3 . . 152.12(9)
O11 Cd1 O3 2_766 . 76.75(9)
N3 Cd2 O2W 1_545 . 101.12(11)
N3 Cd2 O6 1_545 . 88.53(11)
O2W Cd2 O6 . . 164.12(11)
N3 Cd2 O9 1_545 . 166.27(11)
O2W Cd2 O9 . . 84.74(10)
O6 Cd2 O9 . . 88.70(10)
N3 Cd2 O2 1_545 2_755 94.34(11)
O2W Cd2 O2 . 2_755 85.19(10)
O6 Cd2 O2 . 2_755 81.50(10)
O9 Cd2 O2 . 2_755 98.54(10)
N3 Cd2 O1W 1_545 . 93.74(11)
O2W Cd2 O1W . . 82.80(10)
O6 Cd2 O1W . . 109.37(9)
O9 Cd2 O1W . . 74.54(9)
O2 Cd2 O1W 2_755 . 166.62(10)
N1 Cd3 O1 . 2_755 92.82(11)
N1 Cd3 O12 . . 140.73(11)
O1 Cd3 O12 2_755 . 119.93(11)
N1 Cd3 O3W . . 86.41(11)
O1 Cd3 O3W 2_755 . 153.63(11)
O12 Cd3 O3W . . 73.50(10)
N1 Cd3 O6 . . 85.14(11)
O1 Cd3 O6 2_755 . 81.41(10)
O12 Cd3 O6 . . 79.61(10)
O3W Cd3 O6 . . 124.68(10)
N1 Cd3 O5 . 1_655 135.91(11)
O1 Cd3 O5 2_755 1_655 86.67(10)
O12 Cd3 O5 . 1_655 71.83(10)
O3W Cd3 O5 . 1_655 75.92(10)
O6 Cd3 O5 . 1_655 137.90(9)
O8 S1 O7 . . 112.03(19)
O8 S1 O5 . . 112.00(18)
O7 S1 O5 . . 106.71(18)
O8 S1 O6 . . 108.93(18)
O7 S1 O6 . . 110.12(18)
O5 S1 O6 . . 106.92(16)
O12 S2 O10 . . 111.20(18)
O12 S2 O11 . . 107.91(18)
O10 S2 O11 . . 110.38(17)
O12 S2 O9 . . 110.49(17)
O10 S2 O9 . . 108.24(17)
O11 S2 O9 . . 108.60(16)
C6 N1 C7 . . 105.7(3)
C6 N1 Cd3 . . 122.0(3)
C7 N1 Cd3 . . 131.4(2)
N1 C6 N2 . . 112.8(4)
N1 C6 H6 . . 123.6
N2 C6 H6 . . 123.6
C7 C8 C2 . . 117.9(3)
C7 C8 H8 . . 121.1
C2 C8 H8 . . 121.1
C8 C7 N1 . . 131.6(3)
C8 C7 C5 . . 120.8(4)
N1 C7 C5 . . 107.6(3)
C4 C3 C2 . . 122.0(4)
C4 C3 H3 . . 119.0
C2 C3 H3 . . 119.0
C3 C4 C5 . . 117.3(4)
C3 C4 H4 . . 121.3
C5 C4 H4 . . 121.3
N2 C5 C4 . . 132.6(4)
N2 C5 C7 . . 106.2(3)
C4 C5 C7 . . 121.2(4)
C8 C2 C3 . . 120.7(4)
C8 C2 C1 . . 119.8(3)
C3 C2 C1 . . 119.5(3)
C15 C16 C10 . . 122.4(4)
C15 C16 H16 . . 118.8
C10 C16 H16 . . 118.8
O4 C9 O3 . . 120.0(4)
O4 C9 C10 . . 120.0(4)
O3 C9 C10 . . 119.9(4)
C11 C10 C16 . . 121.2(4)
C11 C10 C9 . . 118.7(4)
C16 C10 C9 . . 120.0(3)
C16 C15 C14 . . 116.9(4)
C16 C15 H15 . . 121.5
C14 C15 H15 . . 121.5
S1 O6 Cd2 . . 117.49(16)
S1 O6 Cd3 . . 116.06(15)
Cd2 O6 Cd3 . . 110.03(11)
S1 O5 Cd1 . . 135.31(18)
S1 O5 Cd3 . 1_455 101.40(14)
Cd1 O5 Cd3 . 1_455 117.53(11)
C9 O4 Cd1 . . 99.4(2)
C9 O3 Cd1 . . 86.4(2)
S2 O9 Cd2 . . 124.43(15)
S2 O9 Cd1 . . 124.10(16)
Cd2 O9 Cd1 . . 101.86(10)
S2 O12 Cd3 . . 156.42(19)
C10 C11 C12 . . 115.8(4)
C10 C11 H11 . . 122.1
C12 C11 H11 . . 122.1
N4 C12 C11 . . 131.1(4)
N4 C12 C14 . . 105.8(3)
C11 C12 C14 . . 123.1(4)
C15 C14 C12 . . 120.5(4)
C15 C14 N3 . . 130.6(4)
C12 C14 N3 . . 108.9(3)
S2 O11 Cd1 . 1_655 108.68(15)
S2 O11 Cd1 . 2_766 142.21(17)
Cd1 O11 Cd1 1_655 2_766 107.84(10)
C6 N2 C5 . . 107.6(3)
C6 N2 H2 . . 126.2
C5 N2 H2 . . 126.2
C13 N4 C12 . . 107.3(3)
C13 N4 H4A . . 126.4
C12 N4 H4A . . 126.4
O1 C1 O2 . . 122.5(4)
O1 C1 C2 . . 119.3(3)
O2 C1 C2 . . 118.2(4)
C1 O1 Cd3 . 2_755 112.1(2)
C13 N3 C14 . . 104.9(3)
C13 N3 Cd2 . 1_565 123.2(3)
C14 N3 Cd2 . 1_565 128.5(3)
N3 C13 N4 . . 113.1(3)
N3 C13 H13 . . 123.4
N4 C13 H13 . . 123.4
C1 O2 Cd2 . 2_755 116.4(2)
Cd2 O2W H3W . . 123.0
Cd2 O2W H4W . . 123.8
H3W O2W H4W . . 107.7
Cd3 O3W H5W . . 145.3
Cd3 O3W H6W . . 102.8
H5W O3W H6W . . 107.7
Cd1 O1W Cd2 . . 95.76(9)
Cd1 O1W H1W . . 108.5
Cd2 O1W H1W . . 130.5
Cd1 O1W H2W . . 108.6
Cd2 O1W H2W . . 104.1
H1W O1W H2W . . 107.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O4 . 2.266(3)
Cd1 O9 . 2.335(3)
Cd1 O5 . 2.386(3)
Cd1 O11 1_455 2.398(3)
Cd1 O1W . 2.403(3)
Cd1 O11 2_766 2.437(3)
Cd1 O3 . 2.532(3)
Cd2 N3 1_545 2.229(3)
Cd2 O2W . 2.264(3)
Cd2 O6 . 2.301(3)
Cd2 O9 . 2.312(3)
Cd2 O2 2_755 2.349(3)
Cd2 O1W . 2.461(3)
Cd3 N1 . 2.271(3)
Cd3 O1 2_755 2.287(3)
Cd3 O12 . 2.321(3)
Cd3 O3W . 2.394(3)
Cd3 O6 . 2.462(3)
Cd3 O5 1_655 2.551(3)
S1 O8 . 1.445(3)
S1 O7 . 1.460(3)
S1 O5 . 1.495(3)
S1 O6 . 1.506(3)
S2 O12 . 1.451(3)
S2 O10 . 1.454(3)
S2 O11 . 1.483(3)
S2 O9 . 1.493(3)
N1 C6 . 1.312(5)
N1 C7 . 1.399(5)
C6 N2 . 1.347(5)
C6 H6 . 0.9300
C8 C7 . 1.386(5)
C8 C2 . 1.391(5)
C8 H8 . 0.9300
C7 C5 . 1.410(5)
C3 C4 . 1.368(6)
C3 C2 . 1.410(5)
C3 H3 . 0.9300
C4 C5 . 1.401(6)
C4 H4 . 0.9300
C5 N2 . 1.358(5)
C2 C1 . 1.494(5)
C16 C15 . 1.380(6)
C16 C10 . 1.399(6)
C16 H16 . 0.9300
C9 O4 . 1.259(5)
C9 O3 . 1.280(5)
C9 C10 . 1.487(5)
C10 C11 . 1.390(5)
C15 C14 . 1.388(6)
C15 H15 . 0.9300
C11 C12 . 1.392(5)
C11 H11 . 0.9300
C12 N4 . 1.384(5)
C12 C14 . 1.394(6)
C14 N3 . 1.396(5)
N2 H2 . 0.8600
N4 C13 . 1.335(5)
N4 H4A . 0.8600
C1 O1 . 1.243(5)
C1 O2 . 1.282(5)
N3 C13 . 1.328(5)
C13 H13 . 0.9300
O2W H3W . 0.8500
O2W H4W . 0.8500
O3W H5W . 0.8500
O3W H6W . 0.8501
O1W H1W . 0.8501
O1W H2W . 0.8500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2 O10 2_765 0.86 1.98 2.836(4) 176
N4 H4A O7 2_665 0.86 1.98 2.716(4) 143
O1W H1W O3 2_666 0.85 1.91 2.736(4) 163
O1W H2W O2 2_655 0.85 1.91 2.734(4) 165
O2W H3W O3 2_766 0.85 1.99 2.770(4) 153
O2W H4W O10 2_766 0.85 2.01 2.687(4) 136
O3W H5W O8 2_765 0.85 2.23 2.925(4) 139
O3W H6W O4 1_655 0.85 2.09 2.918(4) 166
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Cd3 N1 C6 2_755 . -163.5(3)
O12 Cd3 N1 C6 . . 48.4(4)
O3W Cd3 N1 C6 . . -9.9(3)
O6 Cd3 N1 C6 . . 115.4(3)
O5 Cd3 N1 C6 1_655 . -75.3(4)
O1 Cd3 N1 C7 2_755 . 3.3(3)
O12 Cd3 N1 C7 . . -144.9(3)
O3W Cd3 N1 C7 . . 156.9(4)
O6 Cd3 N1 C7 . . -77.9(3)
O5 Cd3 N1 C7 1_655 . 91.4(4)
C7 N1 C6 N2 . . -1.6(5)
Cd3 N1 C6 N2 . . 168.1(3)
C2 C8 C7 N1 . . -176.2(4)
C2 C8 C7 C5 . . 3.3(6)
C6 N1 C7 C8 . . -178.1(4)
Cd3 N1 C7 C8 . . 13.5(6)
C6 N1 C7 C5 . . 2.4(4)
Cd3 N1 C7 C5 . . -166.0(3)
C2 C3 C4 C5 . . 2.4(6)
C3 C4 C5 N2 . . 178.4(4)
C3 C4 C5 C7 . . 0.8(6)
C8 C7 C5 N2 . . 178.1(3)
N1 C7 C5 N2 . . -2.3(4)
C8 C7 C5 C4 . . -3.7(6)
N1 C7 C5 C4 . . 175.8(4)
C7 C8 C2 C3 . . -0.1(6)
C7 C8 C2 C1 . . 176.9(3)
C4 C3 C2 C8 . . -2.8(6)
C4 C3 C2 C1 . . -179.9(4)
C15 C16 C10 C11 . . -1.3(6)
C15 C16 C10 C9 . . 174.8(4)
O4 C9 C10 C11 . . 0.5(6)
O3 C9 C10 C11 . . 177.8(4)
O4 C9 C10 C16 . . -175.7(4)
O3 C9 C10 C16 . . 1.6(6)
C10 C16 C15 C14 . . -0.5(6)
O8 S1 O6 Cd2 . . 118.20(19)
O7 S1 O6 Cd2 . . -118.58(19)
O5 S1 O6 Cd2 . . -3.0(2)
O8 S1 O6 Cd3 . . -15.0(2)
O7 S1 O6 Cd3 . . 108.25(19)
O5 S1 O6 Cd3 . . -136.19(17)
N3 Cd2 O6 S1 1_545 . 103.62(19)
O2W Cd2 O6 S1 . . -128.4(3)
O9 Cd2 O6 S1 . . -62.93(18)
O2 Cd2 O6 S1 2_755 . -161.77(19)
O1W Cd2 O6 S1 . . 10.2(2)
N3 Cd2 O6 Cd3 1_545 . -120.60(13)
O2W Cd2 O6 Cd3 . . 7.4(4)
O9 Cd2 O6 Cd3 . . 72.85(12)
O2 Cd2 O6 Cd3 2_755 . -25.99(11)
O1W Cd2 O6 Cd3 . . 145.96(10)
N1 Cd3 O6 S1 . . -60.98(18)
O1 Cd3 O6 S1 2_755 . -154.58(19)
O12 Cd3 O6 S1 . . 82.68(18)
O3W Cd3 O6 S1 . . 21.2(2)
O5 Cd3 O6 S1 1_655 . 130.18(16)
N1 Cd3 O6 Cd2 . . 162.54(14)
O1 Cd3 O6 Cd2 2_755 . 68.94(12)
O12 Cd3 O6 Cd2 . . -53.79(12)
O3W Cd3 O6 Cd2 . . -115.24(12)
O5 Cd3 O6 Cd2 1_655 . -6.3(2)
O8 S1 O5 Cd1 . . -44.7(3)
O7 S1 O5 Cd1 . . -167.6(2)
O6 S1 O5 Cd1 . . 74.6(3)
O8 S1 O5 Cd3 . 1_455 106.28(17)
O7 S1 O5 Cd3 . 1_455 -16.65(19)
O6 S1 O5 Cd3 . 1_455 -134.47(15)
O4 Cd1 O5 S1 . . 72.8(2)
O9 Cd1 O5 S1 . . -42.5(2)
O11 Cd1 O5 S1 1_455 . 170.1(2)
O1W Cd1 O5 S1 . . -119.2(3)
O11 Cd1 O5 S1 2_766 . -102.4(3)
O3 Cd1 O5 S1 . . 73.8(3)
O4 Cd1 O5 Cd3 . 1_455 -74.72(14)
O9 Cd1 O5 Cd3 . 1_455 169.89(14)
O11 Cd1 O5 Cd3 1_455 1_455 22.53(15)
O1W Cd1 O5 Cd3 . 1_455 93.22(14)
O11 Cd1 O5 Cd3 2_766 1_455 110.02(18)
O3 Cd1 O5 Cd3 . 1_455 -73.80(18)
O3 C9 O4 Cd1 . . -0.9(4)
C10 C9 O4 Cd1 . . 176.4(3)
O9 Cd1 O4 C9 . . -101.8(2)
O5 Cd1 O4 C9 . . 179.7(3)
O11 Cd1 O4 C9 1_455 . 71.2(3)
O1W Cd1 O4 C9 . . 157.1(2)
O11 Cd1 O4 C9 2_766 . -3.6(3)
O3 Cd1 O4 C9 . . 0.5(2)
O4 C9 O3 Cd1 . . 0.8(4)
C10 C9 O3 Cd1 . . -176.5(3)
O4 Cd1 O3 C9 . . -0.5(2)
O9 Cd1 O3 C9 . . 102.9(2)
O5 Cd1 O3 C9 . . -1.6(3)
O11 Cd1 O3 C9 1_455 . -109.9(2)
O1W Cd1 O3 C9 . . -154.6(2)
O11 Cd1 O3 C9 2_766 . 176.3(2)
O12 S2 O9 Cd2 . . 32.9(2)
O10 S2 O9 Cd2 . . 154.85(17)
O11 S2 O9 Cd2 . . -85.3(2)
O12 S2 O9 Cd1 . . -107.1(2)
O10 S2 O9 Cd1 . . 14.9(2)
O11 S2 O9 Cd1 . . 134.77(18)
N3 Cd2 O9 S2 1_545 . -142.1(4)
O2W Cd2 O9 S2 . . 101.78(19)
O6 Cd2 O9 S2 . . -63.74(19)
O2 Cd2 O9 S2 2_755 . 17.5(2)
O1W Cd2 O9 S2 . . -174.3(2)
N3 Cd2 O9 Cd1 1_545 . 4.9(5)
O2W Cd2 O9 Cd1 . . -111.23(11)
O6 Cd2 O9 Cd1 . . 83.25(11)
O2 Cd2 O9 Cd1 2_755 . 164.46(10)
O1W Cd2 O9 Cd1 . . -27.26(9)
O4 Cd1 O9 S2 . . 26.4(2)
O5 Cd1 O9 S2 . . 103.35(19)
O11 Cd1 O9 S2 1_455 . -141.33(17)
O1W Cd1 O9 S2 . . 175.0(2)
O11 Cd1 O9 S2 2_766 . -104.26(19)
O3 Cd1 O9 S2 . . -33.2(2)
O4 Cd1 O9 Cd2 . . -120.77(11)
O5 Cd1 O9 Cd2 . . -43.79(10)
O11 Cd1 O9 Cd2 1_455 . 71.53(19)
O1W Cd1 O9 Cd2 . . 27.87(10)
O11 Cd1 O9 Cd2 2_766 . 108.61(11)
O3 Cd1 O9 Cd2 . . 179.70(8)
O10 S2 O12 Cd3 . . -132.4(5)
O11 S2 O12 Cd3 . . 106.4(5)
O9 S2 O12 Cd3 . . -12.2(6)
N1 Cd3 O12 S2 . . 93.6(5)
O1 Cd3 O12 S2 2_755 . -48.9(5)
O3W Cd3 O12 S2 . . 155.9(5)
O6 Cd3 O12 S2 . . 24.8(5)
O5 Cd3 O12 S2 1_655 . -123.9(5)
C16 C10 C11 C12 . . 1.0(6)
C9 C10 C11 C12 . . -175.1(3)
C10 C11 C12 N4 . . 177.6(4)
C10 C11 C12 C14 . . 1.0(6)
C16 C15 C14 C12 . . 2.5(6)
C16 C15 C14 N3 . . -177.2(4)
N4 C12 C14 C15 . . 179.8(4)
C11 C12 C14 C15 . . -2.8(6)
N4 C12 C14 N3 . . -0.4(4)
C11 C12 C14 N3 . . 176.9(4)
O12 S2 O11 Cd1 . 1_655 24.1(2)
O10 S2 O11 Cd1 . 1_655 -97.64(18)
O9 S2 O11 Cd1 . 1_655 143.85(14)
O12 S2 O11 Cd1 . 2_766 -171.4(3)
O10 S2 O11 Cd1 . 2_766 66.9(3)
O9 S2 O11 Cd1 . 2_766 -51.6(3)
N1 C6 N2 C5 . . 0.1(5)
C4 C5 N2 C6 . . -176.5(4)
C7 C5 N2 C6 . . 1.4(4)
C11 C12 N4 C13 . . -175.9(4)
C14 C12 N4 C13 . . 1.1(4)
C8 C2 C1 O1 . . 17.5(5)
C3 C2 C1 O1 . . -165.4(4)
C8 C2 C1 O2 . . -161.8(3)
C3 C2 C1 O2 . . 15.2(5)
O2 C1 O1 Cd3 . 2_755 7.8(5)
C2 C1 O1 Cd3 . 2_755 -171.5(3)
C15 C14 N3 C13 . . 179.3(4)
C12 C14 N3 C13 . . -0.5(4)
C15 C14 N3 Cd2 . 1_565 19.9(6)
C12 C14 N3 Cd2 . 1_565 -159.9(3)
C14 N3 C13 N4 . . 1.3(5)
Cd2 N3 C13 N4 1_565 . 162.0(3)
C12 N4 C13 N3 . . -1.5(5)
O1 C1 O2 Cd2 . 2_755 -93.2(4)
C2 C1 O2 Cd2 . 2_755 86.1(4)
O4 Cd1 O1W Cd2 . . 86.1(2)
O9 Cd1 O1W Cd2 . . -25.60(9)
O5 Cd1 O1W Cd2 . . 62.39(10)
O11 Cd1 O1W Cd2 1_455 . 177.65(10)
O11 Cd1 O1W Cd2 2_766 . -108.66(10)
O3 Cd1 O1W Cd2 . . -137.43(17)
N3 Cd2 O1W Cd1 1_545 . -146.77(11)
O2W Cd2 O1W Cd1 . . 112.47(11)
O6 Cd2 O1W Cd1 . . -57.02(12)
O9 Cd2 O1W Cd1 . . 25.96(9)
O2 Cd2 O1W Cd1 2_755 . 86.2(4)
