#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201894.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_7201894
loop_
_publ_author_name
'Lian, Fen-Yan'
'Jiang, Fei-Long'
'Yuan, Da-Qiang'
'Chen, Jiu-Tong'
'Wu, Ming-Yan'
'Hong, Mao-Chun'
_publ_section_title
;
 Cd(II)-sulfonyldibenzoilate coordination polymers based on mono-, bi-,
 tri- and tetranuclear cores as nodes
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              905
_journal_paper_doi               10.1039/b718659b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C38 H25 Cd1.50 N2 O12 S2'
_chemical_formula_sum            'C38 H25 Cd1.5 N2 O12 S2'
_chemical_formula_weight         934.32
_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                106.1730(10)
_cell_angle_beta                 106.438(2)
_cell_angle_gamma                102.124(2)
_cell_formula_units_Z            2
_cell_length_a                   10.940(2)
_cell_length_b                   13.527(3)
_cell_length_c                   13.633(3)
_cell_measurement_reflns_used    4810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0446
_cell_volume                     1764.7(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0117
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13463
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.7703
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0304
_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)+(0.0448P)²+1.8355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                7262
_reflns_number_total             7904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718659b.txt
_cod_data_source_block           f:\lfy\1\jiegou\0213g\1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38 H25 Cd1.50 N2 O12 S2'
_cod_database_code               7201894
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 0.0000 0.0000 0.0000 0.02719(7) Uani 1 2 d S . .
Cd2 Cd -0.151428(17) -0.012621(13) 0.194519(13) 0.02515(6) Uani 1 1 d . . .
S1 S 0.47036(7) 0.70053(5) 0.26652(6) 0.03755(16) Uani 1 1 d . . .
S2 S 0.69831(6) 0.39117(6) 0.43596(6) 0.03496(14) Uani 1 1 d . . .
O1 O 0.1073(2) 0.17314(14) 0.04474(16) 0.0367(4) Uani 1 1 d . . .
O2 O 0.2414(2) 0.17517(15) -0.05261(16) 0.0403(4) Uani 1 1 d . . .
O3 O 0.1650(2) 0.94582(18) -0.05007(18) 0.0436(5) Uani 1 1 d . . .
O4 O 0.3163(2) 0.92195(19) -0.12190(17) 0.0458(5) Uani 1 1 d . . .
O5 O 0.4275(3) 0.73536(17) 0.35712(17) 0.0578(7) Uani 1 1 d . . .
O6 O 0.6106(2) 0.71562(17) 0.2857(2) 0.0606(7) Uani 1 1 d . . .
O7 O 0.08338(18) 0.01820(14) 0.17793(14) 0.0320(4) Uani 1 1 d . . .
O8 O 0.0429(2) 0.13937(16) 0.30053(16) 0.0407(4) Uani 1 1 d . . .
O9 O 0.9215(3) 0.5587(3) 0.0836(3) 0.0749(9) Uani 1 1 d . . .
O10 O 0.9645(3) 0.4018(2) 0.0510(2) 0.0679(7) Uani 1 1 d . . .
O11 O 0.7079(2) 0.49571(18) 0.50653(19) 0.0507(5) Uani 1 1 d . . .
O12 O 0.7697(2) 0.3275(2) 0.4820(2) 0.0522(6) Uani 1 1 d . . .
N1 N -0.2437(2) -0.00253(17) 0.32920(17) 0.0303(4) Uani 1 1 d . . .
N2 N -0.0756(2) -0.11717(18) 0.29489(18) 0.0323(4) Uani 1 1 d . . .
C1 C -0.3251(3) 0.0566(2) 0.3447(3) 0.0416(6) Uani 1 1 d . . .
H1 H -0.3536 0.0889 0.2942 0.050 Uiso 1 1 calc R . .
C2 C -0.3693(3) 0.0722(3) 0.4317(3) 0.0471(7) Uani 1 1 d . . .
H2 H -0.4258 0.1139 0.4398 0.057 Uiso 1 1 calc R . .
C3 C -0.3270(3) 0.0241(3) 0.5056(3) 0.0458(7) Uani 1 1 d . . .
H3 H -0.3538 0.0335 0.5656 0.055 Uiso 1 1 calc R . .
C4 C -0.2442(3) -0.0383(2) 0.4901(2) 0.0395(6) Uani 1 1 d . . .
H4 H -0.2161 -0.0723 0.5390 0.047 Uiso 1 1 calc R . .
C5 C -0.2031(2) -0.04997(19) 0.40113(19) 0.0272(5) Uani 1 1 d . . .
C6 C -0.1140(2) -0.1166(2) 0.38015(19) 0.0278(5) Uani 1 1 d . . .
C7 C -0.0752(3) -0.1769(2) 0.4438(2) 0.0392(6) Uani 1 1 d . . .
H7 H -0.1026 -0.1754 0.5027 0.047 Uiso 1 1 calc R . .
C8 C 0.0048(3) -0.2391(3) 0.4182(3) 0.0470(7) Uani 1 1 d . . .
H8 H 0.0317 -0.2801 0.4597 0.056 Uiso 1 1 calc R . .
C9 C 0.0441(3) -0.2397(3) 0.3310(3) 0.0491(7) Uani 1 1 d . . .
H9 H 0.0981 -0.2808 0.3127 0.059 Uiso 1 1 calc R . .
C10 C 0.0019(3) -0.1780(3) 0.2711(3) 0.0444(7) Uani 1 1 d . . .
H10 H 0.0282 -0.1786 0.2118 0.053 Uiso 1 1 calc R . .
C11 C 0.2000(2) 0.21866(19) 0.0199(2) 0.0285(5) Uani 1 1 d . . .
C12 C 0.2675(2) 0.33875(19) 0.0835(2) 0.0279(5) Uani 1 1 d . . .
C13 C 0.2446(3) 0.3910(2) 0.1764(2) 0.0346(6) Uani 1 1 d . . .
H13 H 0.1892 0.3511 0.2019 0.042 Uiso 1 1 calc R . .
C14 C 0.3032(3) 0.5021(2) 0.2320(2) 0.0378(6) Uani 1 1 d . . .
H14 H 0.2870 0.5369 0.2940 0.045 Uiso 1 1 calc R . .
C15 C 0.3860(3) 0.56006(19) 0.1936(2) 0.0317(5) Uani 1 1 d . . .
C16 C 0.4106(4) 0.5089(2) 0.1012(3) 0.0536(9) Uani 1 1 d . . .
H16 H 0.4669 0.5487 0.0763 0.064 Uiso 1 1 calc R . .
C17 C 0.3510(4) 0.3987(2) 0.0465(3) 0.0511(8) Uani 1 1 d . . .
H17 H 0.3670 0.3642 -0.0157 0.061 Uiso 1 1 calc R . .
C18 C 0.4124(3) 0.76439(19) 0.1733(2) 0.0309(5) Uani 1 1 d . . .
C19 C 0.2945(3) 0.7893(3) 0.1657(3) 0.0448(7) Uani 1 1 d . . .
H19 H 0.2475 0.7735 0.2095 0.054 Uiso 1 1 calc R . .
C20 C 0.2473(3) 0.8378(3) 0.0923(3) 0.0438(7) Uani 1 1 d . . .
H20 H 0.1676 0.8540 0.0862 0.053 Uiso 1 1 calc R . .
C21 C 0.3182(3) 0.86247(19) 0.0277(2) 0.0286(5) Uani 1 1 d . . .
C22 C 0.4379(3) 0.8387(2) 0.0376(2) 0.0355(6) Uani 1 1 d . . .
H22 H 0.4859 0.8553 -0.0052 0.043 Uiso 1 1 calc R . .
C23 C 0.4856(3) 0.7902(2) 0.1114(2) 0.0371(6) Uani 1 1 d . . .
H23 H 0.5663 0.7753 0.1190 0.045 Uiso 1 1 calc R . .
C24 C 0.2644(3) 0.9132(2) -0.0536(2) 0.0305(5) Uani 1 1 d . . .
C25 C 0.9176(3) 0.4699(3) 0.0977(3) 0.0465(7) Uani 1 1 d . . .
C26 C 0.8564(3) 0.4473(3) 0.1773(3) 0.0429(6) Uani 1 1 d . . .
C27 C 0.7816(3) 0.5099(3) 0.2151(3) 0.0516(8) Uani 1 1 d . . .
H27 H 0.7671 0.5648 0.1892 0.062 Uiso 1 1 calc R . .
C28 C 0.7292(3) 0.4899(3) 0.2911(3) 0.0482(7) Uani 1 1 d . . .
H28 H 0.6786 0.5309 0.3166 0.058 Uiso 1 1 calc R . .
C29 C 0.7527(3) 0.4081(2) 0.3293(2) 0.0368(6) Uani 1 1 d . . .
C30 C 0.8264(3) 0.3451(2) 0.2913(3) 0.0462(7) Uani 1 1 d . . .
H30 H 0.8413 0.2904 0.3174 0.055 Uiso 1 1 calc R . .
C31 C 0.8770(3) 0.3646(3) 0.2147(3) 0.0488(7) Uani 1 1 d . . .
H31 H 0.9254 0.3222 0.1878 0.059 Uiso 1 1 calc R . .
C32 C 0.5257(2) 0.3127(2) 0.3731(2) 0.0298(5) Uani 1 1 d . . .
C33 C 0.4435(3) 0.3389(2) 0.4297(2) 0.0339(5) Uani 1 1 d . . .
H33 H 0.4761 0.4000 0.4934 0.041 Uiso 1 1 calc R . .
C34 C 0.3111(3) 0.2727(2) 0.3901(2) 0.0330(5) Uani 1 1 d . . .
H34 H 0.2543 0.2902 0.4269 0.040 Uiso 1 1 calc R . .
C35 C 0.2634(2) 0.18073(19) 0.29617(19) 0.0280(5) Uani 1 1 d . . .
C36 C 0.3476(3) 0.1560(2) 0.2391(2) 0.0321(5) Uani 1 1 d . . .
H36 H 0.3154 0.0946 0.1758 0.039 Uiso 1 1 calc R . .
C37 C 0.4788(3) 0.2227(2) 0.2766(2) 0.0333(5) Uani 1 1 d . . .
H37 H 0.5345 0.2078 0.2379 0.040 Uiso 1 1 calc R . .
C38 C 0.1201(3) 0.1092(2) 0.25534(19) 0.0297(5) Uani 1 1 d . . .
H9A H 0.9635 0.5787 0.0431 0.036 Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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
O1 Cd1 O1 180.00(5) . 2 ?
O1 Cd1 O7 89.66(7) . . ?
O1 Cd1 O7 90.34(7) 2 . ?
O1 Cd1 O7 90.34(7) . 2 ?
O1 Cd1 O7 89.66(7) 2 2 ?
O7 Cd1 O7 180.00(8) . 2 ?
O1 Cd1 O3 92.68(8) . 1_545 ?
O1 Cd1 O3 87.32(8) 2 1_545 ?
O7 Cd1 O3 97.38(7) . 1_545 ?
O7 Cd1 O3 82.62(7) 2 1_545 ?
O1 Cd1 O3 87.32(8) . 2_565 ?
O1 Cd1 O3 92.68(8) 2 2_565 ?
O7 Cd1 O3 82.62(7) . 2_565 ?
O7 Cd1 O3 97.38(7) 2 2_565 ?
O3 Cd1 O3 180.00(11) 1_545 2_565 ?
O2 Cd2 N1 113.90(7) 2 . ?
O2 Cd2 N2 83.03(8) 2 . ?
N1 Cd2 N2 70.76(8) . . ?
O2 Cd2 O3 82.13(8) 2 2_565 ?
N1 Cd2 O3 137.12(7) . 2_565 ?
N2 Cd2 O3 152.05(7) . 2_565 ?
O2 Cd2 O8 145.47(7) 2 . ?
N1 Cd2 O8 96.63(7) . . ?
N2 Cd2 O8 92.79(8) . . ?
O3 Cd2 O8 86.25(8) 2_565 . ?
O2 Cd2 O4 97.97(8) 2 2_565 ?
N1 Cd2 O4 84.62(7) . 2_565 ?
N2 Cd2 O4 153.17(7) . 2_565 ?
O3 Cd2 O4 53.04(7) 2_565 2_565 ?
O8 Cd2 O4 100.70(8) . 2_565 ?
O2 Cd2 O7 92.95(6) 2 . ?
N1 Cd2 O7 138.88(7) . . ?
N2 Cd2 O7 83.09(7) . . ?
O3 Cd2 O7 74.20(6) 2_565 . ?
O8 Cd2 O7 52.54(6) . . ?
O4 Cd2 O7 123.46(6) 2_565 . ?
O5 S1 O6 120.12(17) . . ?
O5 S1 C15 108.58(14) . . ?
O6 S1 C15 106.30(13) . . ?
O5 S1 C18 108.18(13) . . ?
O6 S1 C18 107.54(14) . . ?
C15 S1 C18 105.16(12) . . ?
O12 S2 O11 118.87(15) . . ?
O12 S2 C29 107.20(14) . . ?
O11 S2 C29 108.38(14) . . ?
O12 S2 C32 107.34(13) . . ?
O11 S2 C32 107.74(13) . . ?
C29 S2 C32 106.72(13) . . ?
C11 O1 Cd1 131.37(17) . . ?
C11 O2 Cd2 131.68(17) . 2 ?
C24 O3 Cd1 165.01(18) . 1_565 ?
C24 O3 Cd2 95.95(16) . 2_565 ?
Cd1 O3 Cd2 98.46(7) 1_565 2_565 ?
C24 O4 Cd2 89.52(16) . 2_565 ?
C38 O7 Cd1 121.98(15) . . ?
C38 O7 Cd2 86.90(15) . . ?
Cd1 O7 Cd2 92.80(6) . . ?
C38 O8 Cd2 98.27(16) . . ?
C25 O9 H9A 120.7 . . ?
C1 N1 C5 118.5(2) . . ?
C1 N1 Cd2 123.16(18) . . ?
C5 N1 Cd2 117.98(16) . . ?
C10 N2 C6 118.7(2) . . ?
C10 N2 Cd2 123.87(18) . . ?
C6 N2 Cd2 117.44(17) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 116.9(2) . . ?
C4 C5 C6 122.0(2) . . ?
N2 C6 C7 121.6(2) . . ?
N2 C6 C5 116.5(2) . . ?
C7 C6 C5 121.9(2) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N2 C10 C9 122.7(3) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
O1 C11 O2 126.8(2) . . ?
O1 C11 C12 116.4(2) . . ?
O2 C11 C12 116.9(2) . . ?
C13 C12 C17 119.2(2) . . ?
C13 C12 C11 121.3(2) . . ?
C17 C12 C11 119.5(2) . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 S1 120.3(2) . . ?
C16 C15 S1 118.7(2) . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 121.1(2) . . ?
C23 C18 S1 120.2(2) . . ?
C19 C18 S1 118.7(2) . . ?
C18 C19 C20 119.3(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.6(2) . . ?
C20 C21 C24 120.0(2) . . ?
C22 C21 C24 120.4(2) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C18 C23 C22 119.5(2) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
O4 C24 O3 121.5(2) . . ?
O4 C24 C21 120.5(2) . . ?
O3 C24 C21 118.0(2) . . ?
O10 C25 O9 123.9(3) . . ?
O10 C25 C26 118.9(3) . . ?
O9 C25 C26 117.2(3) . . ?
C31 C26 C27 120.4(3) . . ?
C31 C26 C25 119.2(3) . . ?
C27 C26 C25 120.3(3) . . ?
C28 C27 C26 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 121.3(3) . . ?
C30 C29 S2 119.5(2) . . ?
C28 C29 S2 119.1(2) . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 121.7(2) . . ?
C33 C32 S2 116.8(2) . . ?
C37 C32 S2 121.2(2) . . ?
C32 C33 C34 119.0(2) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 C38 119.6(2) . . ?
C36 C35 C38 120.5(2) . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C32 118.8(2) . . ?
C36 C37 H37 120.6 . . ?
C32 C37 H37 120.6 . . ?
O8 C38 O7 122.3(2) . . ?
O8 C38 C35 119.2(2) . . ?
O7 C38 C35 118.5(2) . . ?
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 O1 2.2090(18) . ?
Cd1 O1 2.2090(18) 2 ?
Cd1 O7 2.2578(18) . ?
Cd1 O7 2.2578(18) 2 ?
Cd1 O3 2.288(2) 1_545 ?
Cd1 O3 2.288(2) 2_565 ?
Cd2 O2 2.2781(19) 2 ?
Cd2 N1 2.318(2) . ?
Cd2 N2 2.343(2) . ?
Cd2 O3 2.366(2) 2_565 ?
Cd2 O8 2.3674(19) . ?
Cd2 O4 2.517(2) 2_565 ?
Cd2 O7 2.5991(19) . ?
S1 O5 1.437(3) . ?
S1 O6 1.440(3) . ?
S1 C15 1.773(2) . ?
S1 C18 1.775(2) . ?
S2 O12 1.433(2) . ?
S2 O11 1.435(2) . ?
S2 C29 1.772(3) . ?
S2 C32 1.779(3) . ?
O1 C11 1.253(3) . ?
O2 C11 1.253(3) . ?
O2 Cd2 2.2781(19) 2 ?
O3 C24 1.265(3) . ?
O3 Cd1 2.288(2) 1_565 ?
O3 Cd2 2.366(2) 2_565 ?
O4 C24 1.239(3) . ?
O4 Cd2 2.517(2) 2_565 ?
O7 C38 1.272(3) . ?
O8 C38 1.249(3) . ?
O9 C25 1.263(4) . ?
O9 H9A 0.8739 . ?
O10 C25 1.255(4) . ?
N1 C1 1.337(3) . ?
N1 C5 1.339(3) . ?
N2 C10 1.342(4) . ?
N2 C6 1.342(3) . ?
C1 C2 1.383(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.492(4) . ?
C6 C7 1.389(3) . ?
C7 C8 1.384(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.512(3) . ?
C12 C13 1.386(4) . ?
C12 C17 1.387(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.380(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(4) . ?
C21 C24 1.507(3) . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.493(4) . ?
C26 C31 1.386(4) . ?
C26 C27 1.392(5) . ?
C27 C28 1.380(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(4) . ?
C30 C31 1.374(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.380(4) . ?
C32 C37 1.393(4) . ?
C33 C34 1.391(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.398(4) . ?
C35 C38 1.508(3) . ?
C36 C37 1.386(4) . ?
C36 H36 0.9300 . ?
C37 H37 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 H9A O10 0.87 1.73 2.602(4) 171.3 2_765
