#------------------------------------------------------------------------------
#$Date: 2022-05-03 11:22:44 +0300 (Tue, 03 May 2022) $
#$Revision: 274840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/51/8105110.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_8105110
loop_
_publ_author_name
'Zheng, Min'
_publ_section_title
;
 The crystal structure of
 catena-poly[diaqua-(μ4-5-(benzo[d]thiazol-2-yl)benzene-1,3-dicarboxylate-κ4
 O,O′:O′′,O′′′)-(μ4-5-(benzo[d]thiazol-2-yl)benzene-1,3-dicarboxylate-κ4
 O,O′:O′′,O′′′)dicadmium(II)],
 C30H18Cd2N2O10S2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              367
_journal_page_last               369
_journal_paper_doi               10.1515/ncrs-2019-0677
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C30 H18 Cd2 N2 O10 S2'
_chemical_formula_sum            'C30 H18 Cd2 N2 O10 S2'
_chemical_formula_weight         855.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 92.0808(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9275(2)
_cell_length_b                   10.18003(11)
_cell_length_c                   18.3497(2)
_cell_measurement_reflns_used    30953
_cell_measurement_temperature    290.3(9)
_cell_measurement_theta_max      28.0790
_cell_measurement_theta_min      3.9870
_cell_volume                     2786.63(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.3(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -70.00  -5.00   1.00    9.36    --  -13.80 129.00-100.02   65
  2  ω    -43.00  58.00   1.00    9.36    --  -13.80  19.00  90.00  101
  3  ω    -63.00   5.00   1.00    9.36    --  -13.80 117.00 -22.03   68
  4  ω    -83.00   5.00   1.00    9.36    --  -13.80 -38.00  90.00   88
  5  ω    -83.00   5.00   1.00    9.36    --  -13.80 -38.00-120.00   88
  6  ω    -20.00  25.00   1.00    9.36    --  -13.80 -99.00-180.00   45
  7  ω     -4.00  84.00   1.00    9.36    --   14.82  38.00  90.00   88
  8  ω    -20.00  54.00   1.00    9.36    --   14.82 -99.00 -90.00   74
  9  ω    -20.00  54.00   1.00    9.36    --   14.82 -99.00-180.00   74
 10  ω     -2.00  82.00   1.00    9.36    --   14.82  57.00   0.00   84
 11  ω    -66.00   0.00   1.00    9.36    --  -13.80 123.00  35.00   66
 12  ω    -20.00  25.00   1.00    9.36    --  -13.80 -99.00 150.00   45
 13  ω    -67.00  -1.00   1.00    9.36    --  -13.80 124.00 160.03   66
 14  ω    -66.00 -18.00   1.00    9.36    --  -13.80 122.00  72.76   48
 15  ω     -4.00  84.00   1.00    9.36    --   14.82  38.00-180.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015954000
_diffrn_orient_matrix_UB_12      -0.0076430000
_diffrn_orient_matrix_UB_13      0.0383394000
_diffrn_orient_matrix_UB_21      -0.0473267000
_diffrn_orient_matrix_UB_22      -0.0061819000
_diffrn_orient_matrix_UB_23      -0.0030882000
_diffrn_orient_matrix_UB_31      0.0043920000
_diffrn_orient_matrix_UB_32      -0.0689893000
_diffrn_orient_matrix_UB_33      -0.0039647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_min         3.254
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0285
_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)+(0.0294P)²+3.3859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5869
_reflns_number_total             6605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0677_suppl.cif
_cod_data_source_block           miao190328-3
_cod_database_code               8105110
_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.
;
_shelx_estimated_absorpt_t_max   0.711
_shelx_estimated_absorpt_t_min   0.680
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C19(H19), C21(H21), C27(H27), C28(H28), C29(H29), C30(H30)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cd1 Cd 0.37333(2) 0.20899(2) 0.25690(2) 0.02403(6) Uani 1 1 d . . . . .
Cd2 Cd 0.49620(2) 0.94537(2) 0.35360(2) 0.02303(6) Uani 1 1 d . . . . .
S1 S -0.00271(6) 0.56829(8) 0.10176(5) 0.0443(2) Uani 1 1 d . . . . .
S2 S 0.80776(6) 0.29197(8) 0.57628(5) 0.0465(2) Uani 1 1 d . . . . .
O1 O 0.40191(13) 0.45732(18) 0.23925(10) 0.0291(4) Uani 1 1 d . . . . .
O2 O 0.27234(14) 0.35913(18) 0.21599(12) 0.0379(5) Uani 1 1 d . . . . .
O3 O 0.38424(14) 0.9599(2) 0.26988(12) 0.0361(5) Uani 1 1 d . . . . .
O4 O 0.27524(16) 1.05775(18) 0.21109(15) 0.0478(6) Uani 1 1 d . . . . .
O5 O 0.48574(15) 0.2064(2) 0.34060(12) 0.0379(5) Uani 1 1 d . . . . .
O6 O 0.57321(14) 0.10085(17) 0.41887(10) 0.0306(4) Uani 1 1 d . . . . .
O7 O 0.55233(15) 0.79903(17) 0.44461(11) 0.0355(5) Uani 1 1 d . . . . .
O8 O 0.52349(13) 0.71365(17) 0.33623(10) 0.0289(4) Uani 1 1 d . . . . .
O9 O 0.28867(17) 0.2133(2) 0.36397(13) 0.0468(6) Uani 1 1 d . . . . .
H9A H 0.2899 0.1376 0.3836 0.070 Uiso 1 1 d R . . . .
H9B H 0.2813 0.2933 0.3729 0.070 Uiso 1 1 d R . . . .
O10 O 0.38421(15) 0.9863(2) 0.43807(12) 0.0437(5) Uani 1 1 d . . . . .
H10A H 0.3699 0.9324 0.4743 0.066 Uiso 1 1 d R . . . .
H10B H 0.3904 1.0589 0.4578 0.066 Uiso 1 1 d R . . . .
N1 N 0.03810(16) 0.8105(3) 0.06064(15) 0.0372(6) Uani 1 1 d . . . . .
N2 N 0.77486(17) 0.5328(2) 0.60902(13) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.27347(17) 0.5904(2) 0.20737(14) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.31295(17) 0.7076(2) 0.23000(14) 0.0225(5) Uani 1 1 d . . . . .
H2 H 0.3665 0.7072 0.2575 0.027 Uiso 1 1 calc R . . . .
C3 C 0.27119(17) 0.8265(2) 0.21096(14) 0.0222(5) Uani 1 1 d . . . . .
C4 C 0.19193(17) 0.8260(2) 0.16876(15) 0.0251(5) Uani 1 1 d . . . . .
H4 H 0.1659 0.9054 0.1545 0.030 Uiso 1 1 calc R . . . .
C5 C 0.15089(18) 0.7083(2) 0.14740(15) 0.0246(5) Uani 1 1 d . . . . .
C6 C 0.19237(18) 0.5912(2) 0.16802(15) 0.0253(5) Uani 1 1 d . . . . .
H6 H 0.1652 0.5119 0.1552 0.030 Uiso 1 1 calc R . . . .
C7 C 0.31859(19) 0.4612(2) 0.22186(14) 0.0252(6) Uani 1 1 d . . . . .
C8 C 0.31224(18) 0.9549(2) 0.23256(15) 0.0250(5) Uani 1 1 d . . . . .
C9 C 0.06657(18) 0.7081(2) 0.10307(15) 0.0261(6) Uani 1 1 d . . . . .
C10 C -0.0435(2) 0.7717(3) 0.02639(17) 0.0361(7) Uani 1 1 d . . . . .
C11 C -0.0745(2) 0.6473(3) 0.04180(17) 0.0363(7) Uani 1 1 d . . . . .
C12 C -0.1549(2) 0.5998(4) 0.0079(2) 0.0502(9) Uani 1 1 d . . . . .
H12 H -0.1771 0.5166 0.0180 0.060 Uiso 1 1 calc R . . . .
C13 C -0.1988(2) 0.6836(4) -0.04120(19) 0.0505(9) Uani 1 1 d . . . . .
H13 H -0.2515 0.6556 -0.0649 0.061 Uiso 1 1 calc R . . . .
C14 C -0.1665(3) 0.8062(4) -0.0555(2) 0.0583(10) Uani 1 1 d . . . . .
H14 H -0.1975 0.8590 -0.0892 0.070 Uiso 1 1 calc R . . . .
C15 C -0.0905(3) 0.8533(4) -0.0221(2) 0.0518(9) Uani 1 1 d . . . . .
H15 H -0.0704 0.9379 -0.0314 0.062 Uiso 1 1 calc R . . . .
C16 C 0.57379(17) 0.3334(2) 0.42519(14) 0.0216(5) Uani 1 1 d . . . . .
C17 C 0.54385(18) 0.4546(2) 0.39845(14) 0.0223(5) Uani 1 1 d . . . . .
H17 H 0.5032 0.4587 0.3589 0.027 Uiso 1 1 calc R . . . .
C18 C 0.57552(18) 0.5697(2) 0.43177(14) 0.0224(5) Uani 1 1 d . . . . .
C19 C 0.63655(18) 0.5636(2) 0.49050(14) 0.0247(5) Uani 1 1 d . . . . .
H19 H 0.6554 0.6407 0.5136 0.030 Uiso 1 1 calc R . . . .
C20 C 0.66997(18) 0.4429(2) 0.51534(14) 0.0245(5) Uani 1 1 d . . . . .
C21 C 0.63729(18) 0.3291(2) 0.48217(14) 0.0247(5) Uani 1 1 d . . . . .
H21 H 0.6585 0.2481 0.4986 0.030 Uiso 1 1 calc R . . . .
C22 C 0.54160(19) 0.2065(2) 0.39277(15) 0.0249(5) Uani 1 1 d . . . . .
C23 C 0.54877(18) 0.7020(2) 0.40338(15) 0.0247(5) Uani 1 1 d . . . . .
C24 C 0.74465(19) 0.4358(2) 0.56945(15) 0.0277(6) Uani 1 1 d . . . . .
C25 C 0.8542(2) 0.4991(3) 0.64665(15) 0.0320(6) Uani 1 1 d . . . . .
C26 C 0.8830(2) 0.3704(3) 0.63475(17) 0.0381(7) Uani 1 1 d . . . . .
C27 C 0.9647(2) 0.3249(4) 0.6641(2) 0.0498(9) Uani 1 1 d . . . . .
H27 H 0.9839 0.2397 0.6553 0.060 Uiso 1 1 calc R . . . .
C28 C 1.0157(2) 0.4085(4) 0.7061(2) 0.0529(9) Uani 1 1 d . . . . .
H28 H 1.0705 0.3803 0.7260 0.064 Uiso 1 1 calc R . . . .
C29 C 0.9866(2) 0.5352(4) 0.71935(18) 0.0480(9) Uani 1 1 d . . . . .
H29 H 1.0225 0.5901 0.7485 0.058 Uiso 1 1 calc R . . . .
C30 C 0.9065(2) 0.5824(3) 0.69077(17) 0.0403(7) Uani 1 1 d . . . . .
H30 H 0.8879 0.6675 0.7006 0.048 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
O2 Cd1 O1 53.65(7) . .
O2 Cd1 O3 138.07(7) . 1_545
O2 Cd1 O4 85.52(7) . 1_545
O2 Cd1 O8 101.11(7) . 2_645
O2 Cd1 O9 83.90(8) . .
O3 Cd1 O1 166.63(6) 1_545 .
O4 Cd1 O1 136.49(7) 1_545 .
O4 Cd1 O3 52.95(7) 1_545 1_545
O4 Cd1 O8 100.16(8) 1_545 2_645
O4 Cd1 O9 87.89(10) 1_545 .
O5 Cd1 O1 88.53(7) . .
O5 Cd1 O2 135.48(7) . .
O5 Cd1 O3 83.13(7) . 1_545
O5 Cd1 O4 134.96(8) . 1_545
O5 Cd1 O8 90.25(8) . 2_645
O5 Cd1 O9 80.81(9) . .
O8 Cd1 O1 76.88(6) 2_645 .
O8 Cd1 O3 92.68(7) 2_645 1_545
O8 Cd1 O9 170.77(8) 2_645 .
O9 Cd1 O1 100.42(7) . .
O9 Cd1 O3 88.57(7) . 1_545
O1 Cd2 O7 108.98(7) 2_655 .
O1 Cd2 O8 80.61(7) 2_655 .
O1 Cd2 O10 165.84(7) 2_655 .
O1 Cd2 C23 95.98(7) 2_655 .
O3 Cd2 O1 89.17(8) . 2_655
O3 Cd2 O6 131.92(7) . 1_565
O3 Cd2 O7 139.78(7) . .
O3 Cd2 O8 95.71(7) . .
O3 Cd2 O10 84.82(8) . .
O3 Cd2 C23 119.11(8) . .
O6 Cd2 O1 91.02(7) 1_565 2_655
O6 Cd2 O7 84.67(7) 1_565 .
O6 Cd2 O8 131.68(7) 1_565 .
O6 Cd2 O10 83.55(8) 1_565 .
O6 Cd2 C23 108.68(7) 1_565 .
O7 Cd2 O8 54.70(6) . .
O7 Cd2 C23 26.89(7) . .
O8 Cd2 C23 27.82(7) . .
O10 Cd2 O7 83.61(8) . .
O10 Cd2 O8 112.71(7) . .
O10 Cd2 C23 98.14(8) . .
C11 S1 C9 89.00(14) . .
C26 S2 C24 89.66(14) . .
Cd2 O1 Cd1 98.96(7) 2_645 .
C7 O1 Cd1 84.10(15) . .
C7 O1 Cd2 118.45(17) . 2_645
C7 O2 Cd1 100.02(17) . .
Cd2 O3 Cd1 100.01(7) . 1_565
C8 O3 Cd1 86.50(15) . 1_565
C8 O3 Cd2 167.9(2) . .
C8 O4 Cd1 100.45(17) . 1_565
C22 O5 Cd1 173.3(2) . .
C22 O6 Cd2 102.63(16) . 1_545
C23 O7 Cd2 93.68(16) . .
Cd1 O8 Cd2 103.56(7) 2_655 .
C23 O8 Cd1 121.42(17) . 2_655
C23 O8 Cd2 90.49(15) . .
Cd1 O9 H9A 109.3 . .
Cd1 O9 H9B 104.9 . .
H9A O9 H9B 142.9 . .
Cd2 O10 H10A 125.1 . .
Cd2 O10 H10B 112.1 . .
H10A O10 H10B 104.4 . .
C9 N1 C10 106.8(2) . .
C24 N2 C25 111.3(2) . .
C2 C1 C7 121.3(2) . .
C6 C1 C2 120.2(2) . .
C6 C1 C7 118.4(2) . .
C1 C2 H2 120.4 . .
C1 C2 C3 119.2(2) . .
C3 C2 H2 120.4 . .
C2 C3 C8 121.1(2) . .
C4 C3 C2 119.9(2) . .
C4 C3 C8 119.0(2) . .
C3 C4 H4 119.5 . .
C3 C4 C5 121.0(2) . .
C5 C4 H4 119.5 . .
C4 C5 C9 120.9(2) . .
C6 C5 C4 118.3(2) . .
C6 C5 C9 120.8(2) . .
C1 C6 C5 121.3(2) . .
C1 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
O1 C7 C1 120.0(2) . .
O2 C7 O1 121.8(2) . .
O2 C7 C1 118.1(2) . .
O3 C8 C3 121.1(2) . .
O4 C8 O3 120.1(2) . .
O4 C8 C3 118.8(2) . .
N1 C9 S1 116.2(2) . .
N1 C9 C5 123.9(2) . .
C5 C9 S1 119.91(19) . .
C11 C10 N1 117.2(3) . .
C11 C10 C15 120.9(3) . .
C15 C10 N1 121.9(3) . .
C10 C11 S1 110.9(2) . .
C10 C11 C12 120.5(3) . .
C12 C11 S1 128.6(3) . .
C11 C12 H12 121.7 . .
C13 C12 C11 116.6(3) . .
C13 C12 H12 121.7 . .
C12 C13 H13 119.2 . .
C14 C13 C12 121.6(3) . .
C14 C13 H13 119.2 . .
C13 C14 H14 119.0 . .
C15 C14 C13 122.1(4) . .
C15 C14 H14 119.0 . .
C10 C15 H15 120.9 . .
C14 C15 C10 118.2(4) . .
C14 C15 H15 120.9 . .
C17 C16 C22 122.0(2) . .
C21 C16 C17 119.6(2) . .
C21 C16 C22 118.3(2) . .
C16 C17 H17 120.4 . .
C16 C17 C18 119.3(2) . .
C18 C17 H17 120.4 . .
C17 C18 C23 121.5(2) . .
C19 C18 C17 120.3(2) . .
C19 C18 C23 118.1(2) . .
C18 C19 H19 119.7 . .
C18 C19 C20 120.7(2) . .
C20 C19 H19 119.7 . .
C19 C20 C24 121.2(2) . .
C21 C20 C19 118.4(2) . .
C21 C20 C24 120.1(2) . .
C16 C21 C20 121.6(2) . .
C16 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
O5 C22 O6 121.4(2) . .
O5 C22 C16 120.2(2) . .
O6 C22 C16 118.4(2) . .
O7 C23 Cd2 59.43(13) . .
O7 C23 O8 121.1(2) . .
O7 C23 C18 119.9(2) . .
O8 C23 Cd2 61.69(13) . .
O8 C23 C18 119.0(2) . .
C18 C23 Cd2 178.6(2) . .
N2 C24 S2 115.0(2) . .
N2 C24 C20 125.6(2) . .
C20 C24 S2 119.04(19) . .
N2 C25 C26 114.5(3) . .
C30 C25 N2 126.0(3) . .
C30 C25 C26 119.5(3) . .
C25 C26 S2 109.5(2) . .
C27 C26 S2 129.0(3) . .
C27 C26 C25 121.3(3) . .
C26 C27 H27 120.8 . .
C28 C27 C26 118.3(3) . .
C28 C27 H27 120.8 . .
C27 C28 H28 119.7 . .
C27 C28 C29 120.6(3) . .
C29 C28 H28 119.7 . .
C28 C29 H29 118.9 . .
C30 C29 C28 122.1(3) . .
C30 C29 H29 118.9 . .
C25 C30 H30 121.0 . .
C29 C30 C25 118.1(3) . .
C29 C30 H30 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.5861(19) .
Cd1 O2 2.2561(19) .
Cd1 O3 2.551(2) 1_545
Cd1 O4 2.265(2) 1_545
Cd1 O5 2.234(2) .
Cd1 O8 2.342(2) 2_645
Cd1 O9 2.375(2) .
Cd2 O1 2.328(2) 2_655
Cd2 O3 2.233(2) .
Cd2 O6 2.2719(18) 1_565
Cd2 O7 2.3683(19) .
Cd2 O8 2.4168(18) .
Cd2 O10 2.358(2) .
Cd2 C23 2.745(2) .
S1 C9 1.759(3) .
S1 C11 1.709(3) .
S2 C24 1.743(3) .
S2 C26 1.722(3) .
O1 Cd2 2.328(2) 2_645
O1 C7 1.273(3) .
O2 C7 1.250(3) .
O3 Cd1 2.551(2) 1_565
O3 C8 1.254(3) .
O4 Cd1 2.265(2) 1_565
O4 C8 1.241(3) .
O5 C22 1.246(3) .
O6 Cd2 2.2719(18) 1_545
O6 C22 1.262(3) .
O7 C23 1.244(3) .
O8 Cd1 2.342(2) 2_655
O8 C23 1.281(3) .
O9 H9A 0.8502 .
O9 H9B 0.8387 .
O10 H10A 0.8942 .
O10 H10B 0.8272 .
N1 C9 1.360(4) .
N1 C10 1.406(4) .
N2 C24 1.297(3) .
N2 C25 1.392(4) .
C1 C2 1.388(3) .
C1 C6 1.387(4) .
C1 C7 1.497(3) .
C2 H2 0.9300 .
C2 C3 1.400(3) .
C3 C4 1.390(4) .
C3 C8 1.491(3) .
C4 H4 0.9300 .
C4 C5 1.396(4) .
C5 C6 1.389(3) .
C5 C9 1.474(4) .
C6 H6 0.9300 .
C10 C11 1.382(5) .
C10 C15 1.388(4) .
C11 C12 1.417(4) .
C12 H12 0.9300 .
C12 C13 1.388(5) .
C13 H13 0.9300 .
C13 C14 1.367(6) .
C14 H14 0.9300 .
C14 C15 1.357(5) .
C15 H15 0.9300 .
C16 C17 1.395(3) .
C16 C21 1.386(4) .
C16 C22 1.494(3) .
C17 H17 0.9300 .
C17 C18 1.396(3) .
C18 C19 1.387(4) .
C18 C23 1.493(3) .
C19 H19 0.9300 .
C19 C20 1.396(3) .
C20 C21 1.389(4) .
C20 C24 1.467(4) .
C21 H21 0.9300 .
C25 C26 1.399(4) .
C25 C30 1.392(4) .
C26 C27 1.394(4) .
C27 H27 0.9300 .
C27 C28 1.361(5) .
C28 H28 0.9300 .
C28 C29 1.385(5) .
C29 H29 0.9300 .
C29 C30 1.375(5) .
C30 H30 0.9300 .
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
O9 H9B N2 0.84 1.99 2.804(3) 162.6 3_666
O10 H10A O6 0.89 2.13 2.822(3) 133.0 3_666
