#------------------------------------------------------------------------------
#$Date: 2017-11-11 05:46:35 +0200 (Sat, 11 Nov 2017) $
#$Revision: 203095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229548.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_7229548
loop_
_publ_author_name
'Singh, Neetu'
'Singh, Udai P.'
'Butcher, Ray J.'
_publ_section_title
;
 Luminescent sulfonate coordination polymers: synthesis, structural
 analysis and selective sensing of nitroaromatic compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01453H
_journal_year                    2017
_chemical_formula_moiety         'C35 H30 Cd N5 O7 S2, H2 O'
_chemical_formula_sum            'C35 H32 Cd N5 O8 S2'
_chemical_formula_weight         827.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                99.98(3)
_cell_angle_beta                 104.00(3)
_cell_angle_gamma                108.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.134(2)
_cell_length_b                   11.560(2)
_cell_length_c                   17.570(4)
_cell_measurement_reflns_used    5534
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.237
_cell_measurement_theta_min      2.234
_cell_volume                     1826.9(9)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'Shexlt (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.787
_diffrn_measured_fraction_theta_max 0.740
_diffrn_measurement_device_type  'Bruker Apex 2 diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.787
_diffrn_reflns_Laue_measured_fraction_max 0.740
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12661
_diffrn_reflns_point_group_measured_fraction_full 0.787
_diffrn_reflns_point_group_measured_fraction_max 0.740
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.141
_diffrn_reflns_theta_min         2.230
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7284
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0791P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4262
_reflns_number_total             7284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01453h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        1826.9(8)
_cod_database_code               7229548
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.15385(4) 0.55487(3) 0.65410(2) 0.02649(11) Uani 1 1 d . . . . .
S1 S 0.34622(15) 0.41379(15) 0.79388(8) 0.0362(3) Uani 1 1 d . . . . .
S2 S -0.04179(13) 0.70009(11) 0.51686(7) 0.0246(3) Uani 1 1 d . . . . .
O11 O 0.2599(5) 0.4733(5) 0.7495(2) 0.0586(13) Uani 1 1 d . . . . .
O12 O 0.4773(5) 0.4342(6) 0.7765(2) 0.0688(15) Uani 1 1 d . . . . .
O13 O 0.2639(6) 0.2835(5) 0.7866(3) 0.0773(18) Uani 1 1 d . . . . .
O21 O 0.0483(4) 0.6682(3) 0.5800(2) 0.0391(10) Uani 1 1 d . . . . .
O22 O -0.1856(4) 0.6731(3) 0.5197(2) 0.0356(9) Uani 1 1 d . . . . .
O23 O -0.0349(4) 0.6457(3) 0.4393(2) 0.0361(9) Uani 1 1 d . . . . .
O1S O 0.3187(5) 0.7598(5) 0.7490(3) 0.0667(14) Uani 1 1 d . . . . .
O1WA O 0.1934(12) 0.9230(10) 0.8960(6) 0.093(3) Uani 0.581(7) 1 d D U P A 1
H1W1 H 0.163(7) 0.915(12) 0.8460(18) 0.139 Uiso 0.581(7) 1 d D U P A 1
H1W2 H 0.283(4) 0.967(11) 0.909(4) 0.139 Uiso 0.581(7) 1 d D U P A 1
O1WB O 0.3133(16) 0.9682(13) 1.0268(8) 0.093(3) Uani 0.419(7) 1 d D . P A 2
H1W3 H 0.226(4) 0.922(8) 1.008(4) 0.139 Uiso 0.419(7) 1 d D U P A 2
H1W4 H 0.332(7) 0.993(7) 0.988(2) 0.139 Uiso 0.419(7) 1 d D U P A 2
N1 N 0.3241(4) 0.5984(4) 0.5975(2) 0.0297(10) Uani 1 1 d . . . . .
N2 N 0.4507(5) 0.6746(4) 0.5241(3) 0.0310(10) Uani 1 1 d . . . . .
N3 N -0.0192(5) 0.5302(4) 0.7095(2) 0.0298(10) Uani 1 1 d . . . . .
N4 N -0.1541(5) 0.4633(4) 0.7815(2) 0.0327(11) Uani 1 1 d . . . . .
N1S N 0.5566(7) 0.8743(6) 0.7794(4) 0.0699(19) Uani 1 1 d . . . . .
C1 C 0.3292(6) 0.6585(5) 0.5419(3) 0.0323(13) Uani 1 1 d . . . . .
H1A H 0.2551 0.6870 0.5175 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4455(6) 0.5714(6) 0.6147(4) 0.0409(14) Uani 1 1 d . . . . .
H2A H 0.4695 0.5260 0.6527 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5273(6) 0.6184(6) 0.5699(3) 0.0423(15) Uani 1 1 d . . . . .
H3A H 0.6193 0.6137 0.5700 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4950(6) 0.7408(5) 0.4658(3) 0.0331(13) Uani 1 1 d . . . . .
H4A H 0.4270 0.6925 0.4105 0.040 Uiso 1 1 calc R U . . .
H4B H 0.5942 0.7439 0.4668 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4966(6) 0.8741(5) 0.4829(3) 0.0282(12) Uani 1 1 d . . . . .
C6 C 0.6145(6) 0.9687(5) 0.5427(3) 0.0315(12) Uani 1 1 d . . . . .
C7 C 0.6206(6) 1.0981(5) 0.5600(3) 0.0331(13) Uani 1 1 d . . . . .
C8 C 0.7480(7) 1.1922(6) 0.6180(3) 0.0419(15) Uani 1 1 d . . . . .
H8A H 0.7555 1.2778 0.6291 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8603(7) 1.1626(6) 0.6583(4) 0.0448(16) Uani 1 1 d . . . . .
H9A H 0.9461 1.2274 0.6963 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8488(6) 1.0352(6) 0.6435(4) 0.0433(15) Uani 1 1 d . . . . .
H10A H 0.9256 1.0151 0.6741 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7337(6) 0.9428(6) 0.5880(3) 0.0374(14) Uani 1 1 d . . . . .
H11A H 0.7309 0.8585 0.5784 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0310(5) 0.4751(5) 0.7677(3) 0.0283(12) Uani 1 1 d . . . . .
H12A H 0.0407 0.4475 0.7960 0.034 Uiso 1 1 calc R U . . .
C13 C -0.1453(6) 0.5549(6) 0.6853(3) 0.0381(14) Uani 1 1 d . . . . .
H13A H -0.1681 0.5949 0.6438 0.046 Uiso 1 1 calc R U . . .
C14 C -0.2286(6) 0.5142(6) 0.7294(3) 0.0410(15) Uani 1 1 d . . . . .
H14A H -0.3217 0.5190 0.7259 0.049 Uiso 1 1 calc R U . . .
C15 C -0.2094(6) 0.3969(6) 0.8378(3) 0.0431(15) Uani 1 1 d . . . . .
H15A H -0.2289 0.3057 0.8182 0.052 Uiso 1 1 calc R U . . .
H15B H -0.3027 0.4060 0.8394 0.052 Uiso 1 1 calc R U . . .
C16 C -0.1004(6) 0.4493(6) 0.9218(3) 0.0375(14) Uani 1 1 d . . . . .
C17 C -0.0069(7) 0.3884(6) 0.9481(3) 0.0396(15) Uani 1 1 d . . . . .
C18 C -0.0071(8) 0.2765(7) 0.8977(4) 0.0531(18) Uani 1 1 d . . . . .
H18A H -0.0745 0.2411 0.8440 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0856(8) 0.2213(7) 0.9247(4) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.0844 0.1476 0.8904 0.072 Uiso 1 1 calc R U . . .
C20 C 0.1842(8) 0.2721(8) 1.0037(5) 0.066(2) Uani 1 1 d . . . . .
H20A H 0.2492 0.2315 1.0224 0.080 Uiso 1 1 calc R U . . .
C21 C 0.1901(7) 0.3769(7) 1.0542(4) 0.0491(17) Uani 1 1 d . . . . .
H21A H 0.2583 0.4086 1.1077 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0966(6) 0.4394(6) 1.0286(3) 0.0362(14) Uani 1 1 d . . . . .
C23 C 0.3957(6) 0.4988(5) 0.8968(3) 0.0314(13) Uani 1 1 d . . . . .
C24 C 0.3583(6) 0.6011(6) 0.9135(3) 0.0416(15) Uani 1 1 d . . . . .
H24A H 0.3039 0.6236 0.8703 0.050 Uiso 1 1 calc R U . . .
C25 C 0.3993(7) 0.6733(6) 0.9936(3) 0.0429(15) Uani 1 1 d . . . . .
H25A H 0.3710 0.7438 1.0049 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4799(6) 0.6432(5) 1.0557(3) 0.0391(15) Uani 1 1 d . . . . .
H26A H 0.5088 0.6942 1.1099 0.047 Uiso 1 1 calc R U . . .
C27 C 0.5213(5) 0.5378(5) 1.0410(3) 0.0275(12) Uani 1 1 d . . . . .
C28 C 0.0370(5) 0.8663(4) 0.5361(3) 0.0236(11) Uani 1 1 d . . . . .
C29 C 0.1565(6) 0.9307(5) 0.6023(3) 0.0322(13) Uani 1 1 d . . . . .
H29A H 0.2016 0.8860 0.6335 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2139(7) 1.0633(5) 0.6248(3) 0.0405(15) Uani 1 1 d . . . . .
H30A H 0.2982 1.1075 0.6713 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1512(5) 1.1298(5) 0.5816(3) 0.0285(12) Uani 1 1 d . . . . .
H31A H 0.1894 1.2196 0.5990 0.034 Uiso 1 1 calc R U . . .
C32 C 0.0308(5) 1.0661(4) 0.5116(3) 0.0226(10) Uani 1 1 d . . . . .
C1S C 0.4489(8) 0.7764(8) 0.7743(4) 0.067(2) Uani 1 1 d . . . . .
C2S C 0.5340(11) 0.9830(10) 0.7565(7) 0.123(4) Uani 1 1 d . . . . .
H2SA H 0.4292 0.9623 0.7311 0.184 Uiso 1 1 calc R U . . .
H2SB H 0.5863 1.0058 0.7179 0.184 Uiso 1 1 calc R U . . .
H2SC H 0.5714 1.0545 0.8052 0.184 Uiso 1 1 calc R U . . .
C3S C 0.7061(8) 0.8775(10) 0.8068(6) 0.103(3) Uani 1 1 d . . . . .
H3SA H 0.7040 0.7963 0.8169 0.155 Uiso 1 1 calc R U . . .
H3SB H 0.7622 0.9454 0.8572 0.155 Uiso 1 1 calc R U . . .
H3SC H 0.7524 0.8930 0.7647 0.155 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cd N3 173.87(16) . .
N1 Cd O11 98.17(16) . .
N3 Cd O11 86.56(16) . .
N1 Cd O21 87.75(15) . .
N3 Cd O21 86.91(15) . .
O11 Cd O21 168.15(16) . .
N1 Cd O23 90.43(15) . 2_566
N3 Cd O23 93.37(15) . 2_566
O11 Cd O23 91.25(16) . 2_566
O21 Cd O23 99.00(13) . 2_566
N1 Cd O1S 80.82(17) . .
N3 Cd O1S 95.83(17) . .
O11 Cd O1S 84.57(18) . .
O21 Cd O1S 86.26(16) . .
O23 Cd O1S 169.64(16) 2_566 .
O12 S1 O13 114.5(4) . .
O12 S1 O11 111.3(3) . .
O13 S1 O11 113.0(3) . .
O12 S1 C23 105.7(3) . .
O13 S1 C23 107.5(3) . .
O11 S1 C23 104.0(3) . .
O22 S2 O23 113.6(2) . .
O22 S2 O21 113.2(2) . .
O23 S2 O21 110.4(3) . .
O22 S2 C28 105.9(2) . .
O23 S2 C28 107.3(2) . .
O21 S2 C28 105.9(2) . .
S1 O11 Cd 164.3(3) . .
S2 O21 Cd 162.1(2) . .
S2 O23 Cd 134.1(2) . 2_566
C1S O1S Cd 117.2(5) . .
H1W1 O1WA H1W2 103(3) . .
H1W3 O1WB H1W4 104(3) . .
C1 N1 C2 107.2(5) . .
C1 N1 Cd 126.2(4) . .
C2 N1 Cd 126.6(4) . .
C1 N2 C3 107.8(4) . .
C1 N2 C4 125.6(5) . .
C3 N2 C4 126.6(5) . .
C12 N3 C13 106.2(4) . .
C12 N3 Cd 125.6(4) . .
C13 N3 Cd 127.9(3) . .
C12 N4 C14 108.3(4) . .
C12 N4 C15 125.6(5) . .
C14 N4 C15 125.9(5) . .
C1S N1S C2S 121.2(7) . .
C1S N1S C3S 120.2(7) . .
C2S N1S C3S 118.6(7) . .
N1 C1 N2 110.5(5) . .
N1 C1 H1A 124.8 . .
N2 C1 H1A 124.8 . .
C3 C2 N1 109.2(5) . .
C3 C2 H2A 125.4 . .
N1 C2 H2A 125.4 . .
C2 C3 N2 105.4(5) . .
C2 C3 H3A 127.3 . .
N2 C3 H3A 127.3 . .
N2 C4 C5 113.2(4) . .
N2 C4 H4A 108.9 . .
C5 C4 H4A 108.9 . .
N2 C4 H4B 108.9 . .
C5 C4 H4B 108.9 . .
H4A C4 H4B 107.8 . .
C6 C5 C7 120.0(5) . 2_676
C6 C5 C4 119.0(5) . .
C7 C5 C4 121.0(5) 2_676 .
C5 C6 C11 121.2(5) . .
C5 C6 C7 120.5(5) . .
C11 C6 C7 118.3(5) . .
C5 C7 C8 122.6(5) 2_676 .
C5 C7 C6 119.5(5) 2_676 .
C8 C7 C6 117.9(5) . .
C9 C8 C7 121.3(6) . .
C9 C8 H8A 119.4 . .
C7 C8 H8A 119.4 . .
C8 C9 C10 119.8(6) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C11 C10 C9 121.8(6) . .
C11 C10 H10A 119.1 . .
C9 C10 H10A 119.1 . .
C10 C11 C6 120.7(6) . .
C10 C11 H11A 119.6 . .
C6 C11 H11A 119.6 . .
N4 C12 N3 110.7(5) . .
N4 C12 H12A 124.7 . .
N3 C12 H12A 124.7 . .
C14 C13 N3 108.7(5) . .
C14 C13 H13A 125.6 . .
N3 C13 H13A 125.6 . .
C13 C14 N4 106.2(5) . .
C13 C14 H14A 126.9 . .
N4 C14 H14A 126.9 . .
N4 C15 C16 110.7(4) . .
N4 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
N4 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C17 C16 C22 122.2(5) . 2_567
C17 C16 C15 119.8(6) . .
C22 C16 C15 118.0(5) 2_567 .
C16 C17 C22 119.2(6) . .
C16 C17 C18 122.9(5) . .
C22 C17 C18 117.9(6) . .
C19 C18 C17 121.2(6) . .
C19 C18 H18A 119.4 . .
C17 C18 H18A 119.4 . .
C18 C19 C20 119.9(7) . .
C18 C19 H19A 120.1 . .
C20 C19 H19A 120.1 . .
C21 C20 C19 122.0(7) . .
C21 C20 H20A 119.0 . .
C19 C20 H20A 119.0 . .
C20 C21 C22 120.5(6) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C21 C22 C16 122.9(5) . 2_567
C21 C22 C17 118.6(6) . .
C16 C22 C17 118.5(5) 2_567 .
C24 C23 C27 122.0(5) . 2_667
C24 C23 S1 118.4(4) . .
C27 C23 S1 119.5(5) 2_667 .
C23 C24 C25 120.3(5) . .
C23 C24 H24A 119.8 . .
C25 C24 H24A 119.8 . .
C26 C25 C24 120.2(6) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C25 C26 C27 121.2(5) . .
C25 C26 H26A 119.4 . .
C27 C26 H26A 119.4 . .
C26 C27 C23 123.9(5) . 2_667
C26 C27 C27 119.0(5) . 2_667
C23 C27 C27 117.1(6) 2_667 2_667
C29 C28 C32 120.0(4) . 2_576
C29 C28 S2 118.0(4) . .
C32 C28 S2 121.7(3) 2_576 .
C28 C29 C30 120.1(5) . .
C28 C29 H29A 119.9 . .
C30 C29 H29A 119.9 . .
C31 C30 C29 121.3(5) . .
C31 C30 H30A 119.3 . .
C29 C30 H30A 119.4 . .
C30 C31 C32 119.9(5) . .
C30 C31 H31A 120.1 . .
C32 C31 H31A 120.1 . .
C31 C32 C32 120.2(5) . 2_576
C31 C32 C28 121.3(4) . 2_576
C32 C32 C28 118.5(5) 2_576 2_576
O1S C1S N1S 126.5(8) . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
N1S C3S H3SA 109.5 . .
N1S C3S H3SB 109.5 . .
H3SA C3S H3SB 109.5 . .
N1S C3S H3SC 109.5 . .
H3SA C3S H3SC 109.5 . .
H3SB C3S H3SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N1 2.163(4) .
Cd N3 2.171(4) .
Cd O11 2.273(4) .
Cd O21 2.313(3) .
Cd O23 2.345(4) 2_566
Cd O1S 2.449(5) .
S1 O12 1.392(5) .
S1 O13 1.441(5) .
S1 O11 1.441(4) .
S1 C23 1.768(5) .
S2 O22 1.408(4) .
S2 O23 1.427(4) .
S2 O21 1.436(4) .
S2 C28 1.769(5) .
O23 Cd 2.345(4) 2_566
O1S C1S 1.227(8) .
O1WA H1W1 0.834(19) .
O1WA H1W2 0.84(2) .
O1WB H1W3 0.82(2) .
O1WB H1W4 0.83(2) .
N1 C1 1.295(6) .
N1 C2 1.340(7) .
N2 C1 1.309(7) .
N2 C3 1.367(7) .
N2 C4 1.453(6) .
N3 C12 1.304(6) .
N3 C13 1.379(7) .
N4 C12 1.298(7) .
N4 C14 1.372(7) .
N4 C15 1.464(6) .
N1S C1S 1.275(9) .
N1S C2S 1.451(11) .
N1S C3S 1.461(10) .
C1 H1A 0.9500 .
C2 C3 1.335(8) .
C2 H2A 0.9500 .
C3 H3A 0.9500 .
C4 C5 1.513(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.380(7) .
C5 C7 1.404(7) 2_676
C6 C11 1.424(8) .
C6 C7 1.453(8) .
C7 C5 1.404(7) 2_676
C7 C8 1.411(7) .
C8 C9 1.361(8) .
C8 H8A 0.9500 .
C9 C10 1.413(9) .
C9 H9A 0.9500 .
C10 C11 1.328(8) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C14 1.315(7) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.500(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.387(8) .
C16 C22 1.408(8) 2_567
C17 C22 1.434(7) .
C17 C18 1.434(9) .
C18 C19 1.334(10) .
C18 H18A 0.9500 .
C19 C20 1.396(9) .
C19 H19A 0.9500 .
C20 C21 1.348(10) .
C20 H20A 0.9500 .
C21 C22 1.399(9) .
C21 H21A 0.9500 .
C22 C16 1.408(8) 2_567
C23 C24 1.357(8) .
C23 C27 1.420(7) 2_667
C24 C25 1.395(8) .
C24 H24A 0.9500 .
C25 C26 1.362(7) .
C25 H25A 0.9500 .
C26 C27 1.411(8) .
C26 H26A 0.9500 .
C27 C23 1.420(7) 2_667
C27 C27 1.433(10) 2_667
C28 C29 1.352(7) .
C28 C32 1.438(6) 2_576
C29 C30 1.402(8) .
C29 H29A 0.9500 .
C30 C31 1.359(7) .
C30 H30A 0.9500 .
C31 C32 1.393(6) .
C31 H31A 0.9500 .
C32 C32 1.399(9) 2_576
C32 C28 1.438(6) 2_576
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S H3SA 0.9800 .
C3S H3SB 0.9800 .
C3S H3SC 0.9800 .
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
O12 S1 O11 Cd 31.6(13) . .
O13 S1 O11 Cd -98.9(12) . .
C23 S1 O11 Cd 144.9(12) . .
O22 S2 O21 Cd 79.2(9) . .
O23 S2 O21 Cd -49.3(9) . .
C28 S2 O21 Cd -165.1(8) . .
O22 S2 O23 Cd -45.9(4) . 2_566
O21 S2 O23 Cd 82.5(3) . 2_566
C28 S2 O23 Cd -162.6(3) . 2_566
C2 N1 C1 N2 -1.7(6) . .
Cd N1 C1 N2 176.7(3) . .
C3 N2 C1 N1 1.5(6) . .
C4 N2 C1 N1 -178.4(5) . .
C1 N1 C2 C3 1.3(7) . .
Cd N1 C2 C3 -177.0(4) . .
N1 C2 C3 N2 -0.4(7) . .
C1 N2 C3 C2 -0.6(6) . .
C4 N2 C3 C2 179.3(5) . .
C1 N2 C4 C5 55.0(7) . .
C3 N2 C4 C5 -124.9(6) . .
N2 C4 C5 C6 79.8(6) . .
N2 C4 C5 C7 -99.1(5) . 2_676
C7 C5 C6 C11 179.0(5) 2_676 .
C4 C5 C6 C11 0.1(7) . .
C7 C5 C6 C7 -1.8(8) 2_676 .
C4 C5 C6 C7 179.2(4) . .
C5 C6 C7 C5 1.8(8) . 2_676
C11 C6 C7 C5 -179.0(5) . 2_676
C5 C6 C7 C8 -176.0(5) . .
C11 C6 C7 C8 3.2(7) . .
C5 C7 C8 C9 -179.6(5) 2_676 .
C6 C7 C8 C9 -1.8(8) . .
C7 C8 C9 C10 -1.3(9) . .
C8 C9 C10 C11 3.4(9) . .
C9 C10 C11 C6 -1.9(9) . .
C5 C6 C11 C10 177.8(5) . .
C7 C6 C11 C10 -1.4(8) . .
C14 N4 C12 N3 -0.3(6) . .
C15 N4 C12 N3 174.7(5) . .
C13 N3 C12 N4 0.2(6) . .
Cd N3 C12 N4 -173.2(3) . .
C12 N3 C13 C14 -0.1(7) . .
Cd N3 C13 C14 173.1(4) . .
N3 C13 C14 N4 -0.1(7) . .
C12 N4 C14 C13 0.2(7) . .
C15 N4 C14 C13 -174.7(5) . .
C12 N4 C15 C16 55.9(7) . .
C14 N4 C15 C16 -130.0(6) . .
N4 C15 C16 C17 -98.1(6) . .
N4 C15 C16 C22 81.5(6) . 2_567
C22 C16 C17 C22 0.5(8) 2_567 .
C15 C16 C17 C22 -179.9(5) . .
C22 C16 C17 C18 -178.6(5) 2_567 .
C15 C16 C17 C18 1.0(8) . .
C16 C17 C18 C19 179.3(6) . .
C22 C17 C18 C19 0.2(9) . .
C17 C18 C19 C20 0.5(10) . .
C18 C19 C20 C21 -0.4(11) . .
C19 C20 C21 C22 -0.3(11) . .
C20 C21 C22 C16 -178.5(6) . 2_567
C20 C21 C22 C17 1.0(9) . .
C16 C17 C22 C21 179.9(5) . .
C18 C17 C22 C21 -1.0(8) . .
C16 C17 C22 C16 -0.5(8) . 2_567
C18 C17 C22 C16 178.6(5) . 2_567
O12 S1 C23 C24 112.2(5) . .
O13 S1 C23 C24 -125.1(5) . .
O11 S1 C23 C24 -5.1(5) . .
O12 S1 C23 C27 -64.9(5) . 2_667
O13 S1 C23 C27 57.8(5) . 2_667
O11 S1 C23 C27 177.9(4) . 2_667
C27 C23 C24 C25 -0.9(9) 2_667 .
S1 C23 C24 C25 -177.9(5) . .
C23 C24 C25 C26 1.3(9) . .
C24 C25 C26 C27 -1.2(9) . .
C25 C26 C27 C23 -179.6(5) . 2_667
C25 C26 C27 C27 0.7(9) . 2_667
O22 S2 C28 C29 119.1(4) . .
O23 S2 C28 C29 -119.3(4) . .
O21 S2 C28 C29 -1.4(5) . .
O22 S2 C28 C32 -54.6(5) . 2_576
O23 S2 C28 C32 67.0(5) . 2_576
O21 S2 C28 C32 -175.1(4) . 2_576
C32 C28 C29 C30 0.4(8) 2_576 .
S2 C28 C29 C30 -173.4(5) . .
C28 C29 C30 C31 0.4(9) . .
C29 C30 C31 C32 -2.4(9) . .
C30 C31 C32 C32 3.7(9) . 2_576
C30 C31 C32 C28 -179.3(5) . 2_576
Cd O1S C1S N1S 134.6(8) . .
C2S N1S C1S O1S 1.8(14) . .
C3S N1S C1S O1S -176.7(9) . .
