#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:26:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179579 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/44/4504410.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_4504410
loop_
_publ_author_name
'Zheng, Nanfeng'
'Zhang, Jian'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Cadmium−Porphyrin Coordination Networks: Rich Coordination Modes
 and Three-Dimensional Four-Connected CdSO4and (3,5)-Connected hms Nets
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2576
_journal_paper_doi               10.1021/cg0705456
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C90 H72 Cd3 N18 O4 S2'
_chemical_formula_weight         1870.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.198(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.221(2)
_cell_length_b                   19.434(3)
_cell_length_c                   14.943(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.49
_cell_volume                     4296.7(10)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13857
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  .7000
_exptl_absorpt_correction_T_min  .5400
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .13
_refine_diff_density_max         2.591
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.00009(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0879P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                8491
_reflns_number_total             9504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0705456-file001.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        4296.8(10)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4504410
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0502
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Cd1 Cd 1.0000 1.18333(2) 0.0000 0.03416(13) Uani 1 2 d S
Cd2 Cd 0.68321(2) 1.154335(16) -0.16967(2) 0.03040(10) Uani 1 1 d .
S1 S 0.84629(10) 1.17400(10) -0.14326(12) 0.0543(4) Uani 1 1 d .
O1 O 0.5523(6) 0.7781(5) -0.3330(7) 0.121(3) Uani 1 1 d .
N1 N 0.6369(3) 1.2491(2) -0.1215(3) 0.0324(9) Uani 1 1 d .
N2 N 0.6365(3) 1.1069(2) -0.0619(3) 0.0349(9) Uani 1 1 d .
N3 N 0.6317(3) 1.0582(2) -0.2548(3) 0.0333(9) Uani 1 1 d .
N4 N 0.6192(3) 1.2016(2) -0.3209(3) 0.0346(9) Uani 1 1 d .
N5 N 0.6601(5) 1.2871(4) 0.3157(4) 0.0680(19) Uani 1 1 d .
N6 N 0.5490(4) 0.7838(3) -0.0666(4) 0.0456(12) Uani 1 1 d .
N7 N 0.6554(4) 1.0161(4) -0.6690(4) 0.0586(16) Uani 1 1 d .
N8 N 0.5526(6) 1.5304(3) -0.3696(5) 0.0614(17) Uani 1 1 d .
N9 N 0.4130(6) 0.7367(5) -0.4350(7) 0.091(2) Uani 1 1 d .
O2 O 1.0380(4) 1.1106(4) -0.1173(5) 0.093(2) Uani 1 1 d .
C1 C 0.6323(4) 1.2599(3) -0.0335(4) 0.0343(11) Uani 1 1 d .
C2 C 0.6080(4) 1.3305(3) -0.0280(4) 0.0407(12) Uani 1 1 d .
H2B H 0.6016 1.3514 0.0249 0.049 Uiso 1 1 calc R
C3 C 0.5960(4) 1.3609(3) -0.1138(4) 0.0416(12) Uani 1 1 d .
H3D H 0.5791 1.4063 -0.1315 0.050 Uiso 1 1 calc R
C4 C 0.6144(4) 1.3098(3) -0.1724(4) 0.0364(11) Uani 1 1 d .
C5 C 0.6415(3) 1.1371(3) 0.0221(3) 0.0333(11) Uani 1 1 d .
C6 C 0.6375(4) 1.0837(3) 0.0889(4) 0.0409(12) Uani 1 1 d .
H6A H 0.6410 1.0904 0.1520 0.049 Uiso 1 1 calc R
C7 C 0.6277(4) 1.0233(3) 0.0424(4) 0.0426(13) Uani 1 1 d .
H7A H 0.6219 0.9804 0.0669 0.051 Uiso 1 1 calc R
C8 C 0.6277(4) 1.0369(3) -0.0529(4) 0.0360(11) Uani 1 1 d .
C9 C 0.6157(4) 0.9974(3) -0.2207(4) 0.0350(11) Uani 1 1 d .
C10 C 0.5971(4) 0.9458(3) -0.2950(4) 0.0409(12) Uani 1 1 d .
H10A H 0.5820 0.9002 -0.2906 0.049 Uiso 1 1 calc R
C11 C 0.6056(4) 0.9758(3) -0.3732(4) 0.0409(12) Uani 1 1 d .
H11A H 0.5999 0.9544 -0.4311 0.049 Uiso 1 1 calc R
C12 C 0.6254(4) 1.0483(3) -0.3476(4) 0.0341(11) Uani 1 1 d .
C13 C 0.6278(3) 1.1719(3) -0.3992(3) 0.0347(11) Uani 1 1 d .
C14 C 0.6306(4) 1.2255(3) -0.4664(4) 0.0394(12) Uani 1 1 d .
H14A H 0.6380 1.2193 -0.5244 0.047 Uiso 1 1 calc R
C15 C 0.6203(4) 1.2864(3) -0.4271(4) 0.0418(13) Uani 1 1 d .
H15A H 0.6165 1.3297 -0.4550 0.050 Uiso 1 1 calc R
C16 C 0.6162(4) 1.2717(3) -0.3352(4) 0.0341(11) Uani 1 1 d .
C17 C 0.6426(4) 1.2074(3) 0.0377(3) 0.0322(10) Uani 1 1 d .
C18 C 0.6139(4) 0.9872(3) -0.1288(4) 0.0349(11) Uani 1 1 d .
C19 C 0.6327(4) 1.1002(3) -0.4125(4) 0.0332(10) Uani 1 1 d .
C20 C 0.6094(4) 1.3211(3) -0.2683(4) 0.0391(12) Uani 1 1 d .
C21 C 0.6491(4) 1.2339(3) 0.1355(4) 0.0374(11) Uani 1 1 d .
C22 C 0.5930(5) 1.2446(4) 0.2600(4) 0.0521(15) Uani 1 1 d .
H22A H 0.5496 1.2325 0.2829 0.062 Uiso 1 1 calc R
C23 C 0.5849(4) 1.2181(3) 0.1717(4) 0.0384(11) Uani 1 1 d .
H23A H 0.5365 1.1895 0.1361 0.046 Uiso 1 1 calc R
C24 C 0.7180(5) 1.2773(5) 0.1917(5) 0.066(2) Uani 1 1 d .
H24A H 0.7613 1.2911 0.1696 0.079 Uiso 1 1 calc R
C25 C 0.7226(6) 1.3005(6) 0.2816(5) 0.082(3) Uani 1 1 d .
H25A H 0.7722 1.3270 0.3203 0.098 Uiso 1 1 calc R
C26 C 0.5923(4) 0.9163(3) -0.1069(4) 0.0354(11) Uani 1 1 d .
C27 C 0.5055(4) 0.8902(3) -0.1534(4) 0.0428(13) Uani 1 1 d .
H27A H 0.4601 0.9163 -0.2001 0.051 Uiso 1 1 calc R
C28 C 0.4876(4) 0.8250(3) -0.1295(4) 0.0432(13) Uani 1 1 d .
H28A H 0.4284 0.8090 -0.1595 0.052 Uiso 1 1 calc R
C29 C 0.6331(4) 0.8085(3) -0.0214(5) 0.0464(14) Uani 1 1 d .
H29A H 0.6775 0.7807 0.0235 0.056 Uiso 1 1 calc R
C30 C 0.6563(4) 0.8740(3) -0.0394(5) 0.0446(13) Uani 1 1 d .
H30A H 0.7153 0.8897 -0.0059 0.054 Uiso 1 1 calc R
C31 C 0.6410(4) 1.0738(3) -0.5023(4) 0.0373(11) Uani 1 1 d .
C32 C 0.5830(4) 1.0931(3) -0.5958(4) 0.0378(12) Uani 1 1 d .
H32A H 0.5376 1.1252 -0.6055 0.045 Uiso 1 1 calc R
C33 C 0.5935(5) 1.0636(4) -0.6761(4) 0.0504(15) Uani 1 1 d .
H33A H 0.5547 1.0781 -0.7385 0.060 Uiso 1 1 calc R
C34 C 0.7106(5) 0.9981(5) -0.5771(5) 0.0617(19) Uani 1 1 d .
H34A H 0.7548 0.9655 -0.5693 0.074 Uiso 1 1 calc R
C35 C 0.7067(4) 1.0245(3) -0.4933(4) 0.0413(12) Uani 1 1 d .
H35A H 0.7471 1.0097 -0.4317 0.050 Uiso 1 1 calc R
C36 C 0.5908(4) 1.3937(3) -0.3041(4) 0.0374(12) Uani 1 1 d .
C37 C 0.5035(5) 1.4150(3) -0.3598(4) 0.0486(14) Uani 1 1 d .
H37A H 0.4553 1.3844 -0.3772 0.058 Uiso 1 1 calc R
C38 C 0.4895(6) 1.4843(4) -0.3895(5) 0.0580(18) Uani 1 1 d .
H38A H 0.4303 1.4983 -0.4264 0.070 Uiso 1 1 calc R
C39 C 0.6348(6) 1.5094(3) -0.3164(6) 0.0618(19) Uani 1 1 d .
H39A H 0.6809 1.5417 -0.3004 0.074 Uiso 1 1 calc R
C40 C 0.6592(5) 1.4425(3) -0.2815(5) 0.0520(15) Uani 1 1 d .
H40A H 0.7193 1.4309 -0.2444 0.062 Uiso 1 1 calc R
C41 C 0.3643(13) 0.7991(9) -0.4369(13) 0.170(8) Uani 1 1 d .
H3A H 0.4059 0.8337 -0.3983 0.254 Uiso 1 1 calc R
H3B H 0.3206 0.7903 -0.4104 0.254 Uiso 1 1 calc R
H3C H 0.3340 0.8149 -0.5034 0.254 Uiso 1 1 calc R
C42 C 0.3530(10) 0.6791(8) -0.4897(11) 0.143(6) Uani 1 1 d .
H1A H 0.3886 0.6386 -0.4840 0.215 Uiso 1 1 calc R
H1B H 0.3219 0.6914 -0.5576 0.215 Uiso 1 1 calc R
H1C H 0.3096 0.6701 -0.4626 0.215 Uiso 1 1 calc R
C43 C 0.5033(7) 0.7301(7) -0.3861(9) 0.094(3) Uani 1 1 d .
H2A H 0.5305 0.6892 -0.3915 0.113 Uiso 1 1 calc R
C53 C 0.8709(6) 1.1142(7) -0.2215(7) 0.099(4) Uani 1 1 d .
H5A H 0.8608 1.0678 -0.2044 0.118 Uiso 1 1 calc R
H5B H 0.8291 1.1223 -0.2889 0.118 Uiso 1 1 calc R
C54 C 0.9570(8) 1.1188(13) -0.2151(10) 0.206(13) Uani 1 1 d .
H4A H 0.9627 1.1634 -0.2413 0.247 Uiso 1 1 calc R
H4B H 0.9630 1.0845 -0.2592 0.247 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'
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
N6 Cd1 N6 75.3(3) 4_655 3
N6 Cd1 O2 159.5(2) 4_655 .
N6 Cd1 O2 87.3(2) 3 .
N6 Cd1 O2 87.3(2) 4_655 2_755
N6 Cd1 O2 159.5(2) 3 2_755
O2 Cd1 O2 111.7(4) . 2_755
N6 Cd1 S1 91.68(13) 4_655 .
N6 Cd1 S1 94.80(13) 3 .
O2 Cd1 S1 79.00(15) . .
O2 Cd1 S1 96.36(16) 2_755 .
N6 Cd1 S1 94.80(13) 4_655 2_755
N6 Cd1 S1 91.68(13) 3 2_755
O2 Cd1 S1 96.36(16) . 2_755
O2 Cd1 S1 79.00(15) 2_755 2_755
S1 Cd1 S1 171.82(9) . 2_755
N1 Cd2 N3 141.83(16) . .
N1 Cd2 N2 81.32(16) . .
N3 Cd2 N2 84.64(15) . .
N1 Cd2 N4 84.78(15) . .
N3 Cd2 N4 81.87(16) . .
N2 Cd2 N4 137.23(16) . .
N1 Cd2 S1 107.14(12) . .
N3 Cd2 S1 109.83(12) . .
N2 Cd2 S1 126.05(12) . .
N4 Cd2 S1 96.69(12) . .
C53 S1 Cd2 107.2(3) . .
C53 S1 Cd1 101.0(3) . .
Cd2 S1 Cd1 137.89(7) . .
C1 N1 C4 107.2(4) . .
C1 N1 Cd2 126.9(4) . .
C4 N1 Cd2 125.7(3) . .
C5 N2 C8 107.8(4) . .
C5 N2 Cd2 125.2(3) . .
C8 N2 Cd2 123.7(3) . .
C9 N3 C12 108.3(4) . .
C9 N3 Cd2 127.2(4) . .
C12 N3 Cd2 123.8(3) . .
C13 N4 C16 107.2(4) . .
C13 N4 Cd2 121.3(3) . .
C16 N4 Cd2 122.0(3) . .
C25 N5 C22 115.6(6) . .
C28 N6 C29 117.1(5) . .
C28 N6 Cd1 119.5(4) . 3_445
C29 N6 Cd1 120.8(4) . 3_445
C33 N7 C34 115.1(6) . .
C38 N8 C39 115.9(6) . .
C43 N9 C41 123.8(12) . .
C43 N9 C42 123.1(11) . .
C41 N9 C42 113.1(11) . .
C54 O2 Cd1 104.4(6) . .
N1 C1 C17 124.8(5) . .
N1 C1 C2 109.1(5) . .
C17 C1 C2 125.9(5) . .
C3 C2 C1 107.3(5) . .
C3 C2 H2B 126.4 . .
C1 C2 H2B 126.4 . .
C2 C3 C4 107.0(5) . .
C2 C3 H3D 126.5 . .
C4 C3 H3D 126.5 . .
N1 C4 C20 125.8(5) . .
N1 C4 C3 109.4(5) . .
C20 C4 C3 124.7(5) . .
N2 C5 C17 125.0(4) . .
N2 C5 C6 108.8(5) . .
C17 C5 C6 126.0(5) . .
C7 C6 C5 107.3(5) . .
C7 C6 H6A 126.3 . .
C5 C6 H6A 126.3 . .
C6 C7 C8 107.6(5) . .
C6 C7 H7A 126.2 . .
C8 C7 H7A 126.2 . .
N2 C8 C18 125.1(5) . .
N2 C8 C7 108.5(5) . .
C18 C8 C7 126.2(5) . .
N3 C9 C18 125.3(5) . .
N3 C9 C10 109.3(5) . .
C18 C9 C10 125.3(5) . .
C11 C10 C9 107.6(5) . .
C11 C10 H10A 126.2 . .
C9 C10 H10A 126.2 . .
C10 C11 C12 106.0(5) . .
C10 C11 H11A 127.0 . .
C12 C11 H11A 127.0 . .
N3 C12 C19 126.5(5) . .
N3 C12 C11 108.7(5) . .
C19 C12 C11 124.7(5) . .
N4 C13 C19 124.7(4) . .
N4 C13 C14 109.3(5) . .
C19 C13 C14 126.0(5) . .
C15 C14 C13 106.2(5) . .
C15 C14 H14A 126.9 . .
C13 C14 H14A 126.9 . .
C14 C15 C16 107.6(5) . .
C14 C15 H15A 126.2 . .
C16 C15 H15A 126.2 . .
N4 C16 C20 124.5(5) . .
N4 C16 C15 109.5(5) . .
C20 C16 C15 126.0(5) . .
C5 C17 C1 126.0(5) . .
C5 C17 C21 119.3(5) . .
C1 C17 C21 114.6(5) . .
C9 C18 C8 128.3(5) . .
C9 C18 C26 116.7(5) . .
C8 C18 C26 115.0(5) . .
C13 C19 C12 124.9(5) . .
C13 C19 C31 119.7(5) . .
C12 C19 C31 115.3(5) . .
C4 C20 C16 128.1(5) . .
C4 C20 C36 115.3(5) . .
C16 C20 C36 116.6(5) . .
C24 C21 C23 116.6(5) . .
C24 C21 C17 121.1(5) . .
C23 C21 C17 122.3(5) . .
N5 C22 C23 124.0(6) . .
N5 C22 H22A 118.0 . .
C23 C22 H22A 118.0 . .
C22 C23 C21 120.0(6) . .
C22 C23 H23A 120.0 . .
C21 C23 H23A 120.0 . .
C21 C24 C25 119.8(7) . .
C21 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
N5 C25 C24 123.9(7) . .
N5 C25 H25A 118.1 . .
C24 C25 H25A 118.1 . .
C30 C26 C27 117.0(5) . .
C30 C26 C18 122.3(5) . .
C27 C26 C18 120.6(5) . .
C28 C27 C26 119.0(5) . .
C28 C27 H27A 120.5 . .
C26 C27 H27A 120.5 . .
N6 C28 C27 124.2(6) . .
N6 C28 H28A 117.9 . .
C27 C28 H28A 117.9 . .
N6 C29 C30 122.3(6) . .
N6 C29 H29A 118.9 . .
C30 C29 H29A 118.9 . .
C26 C30 C29 120.3(5) . .
C26 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C32 C31 C35 117.5(5) . .
C32 C31 C19 122.7(5) . .
C35 C31 C19 119.6(5) . .
C31 C32 C33 118.9(6) . .
C31 C32 H32A 120.5 . .
C33 C32 H32A 120.5 . .
N7 C33 C32 124.5(6) . .
N7 C33 H33A 117.7 . .
C32 C33 H33A 117.7 . .
N7 C34 C35 125.0(7) . .
N7 C34 H34A 117.5 . .
C35 C34 H34A 117.5 . .
C34 C35 C31 118.9(6) . .
C34 C35 H35A 120.6 . .
C31 C35 H35A 120.6 . .
C37 C36 C40 117.5(5) . .
C37 C36 C20 120.4(5) . .
C40 C36 C20 122.1(6) . .
C36 C37 C38 118.0(6) . .
C36 C37 H37A 121.0 . .
C38 C37 H37A 121.0 . .
N8 C38 C37 125.3(7) . .
N8 C38 H38A 117.4 . .
C37 C38 H38A 117.4 . .
N8 C39 C40 125.4(7) . .
N8 C39 H39A 117.3 . .
C40 C39 H39A 117.3 . .
C36 C40 C39 117.9(7) . .
C36 C40 H40A 121.0 . .
C39 C40 H40A 121.0 . .
N9 C41 H3A 109.5 . .
N9 C41 H3B 109.5 . .
H3A C41 H3B 109.5 . .
N9 C41 H3C 109.5 . .
H3A C41 H3C 109.5 . .
H3B C41 H3C 109.5 . .
N9 C42 H1A 109.5 . .
N9 C42 H1B 109.5 . .
H1A C42 H1B 109.5 . .
N9 C42 H1C 109.5 . .
H1A C42 H1C 109.5 . .
H1B C42 H1C 109.5 . .
O1 C43 N9 122.1(12) . .
O1 C43 H2A 118.9 . .
N9 C43 H2A 118.9 . .
C54 C53 S1 113.9(9) . .
C54 C53 H5A 108.8 . .
S1 C53 H5A 108.8 . .
C54 C53 H5B 108.8 . .
S1 C53 H5B 108.8 . .
H5A C53 H5B 107.7 . .
C53 C54 O2 121.1(14) . .
C53 C54 H4A 107.0 . .
O2 C54 H4A 107.0 . .
C53 C54 H4B 107.0 . .
O2 C54 H4B 107.0 . .
H4A C54 H4B 106.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N6 2.465(5) 4_655
Cd1 N6 2.465(5) 3
Cd1 O2 2.518(6) .
Cd1 O2 2.518(6) 2_755
Cd1 S1 2.5411(16) .
Cd1 S1 2.5411(16) 2_755
Cd2 N1 2.218(4) .
Cd2 N3 2.221(4) .
Cd2 N2 2.241(4) .
Cd2 N4 2.260(4) .
Cd2 S1 2.5385(15) .
S1 C53 1.805(8) .
O1 C43 1.271(14) .
N1 C1 1.363(6) .
N1 C4 1.369(7) .
N2 C5 1.357(6) .
N2 C8 1.379(7) .
N3 C9 1.353(7) .
N3 C12 1.362(7) .
N4 C13 1.362(6) .
N4 C16 1.377(7) .
N5 C25 1.333(11) .
N5 C22 1.347(10) .
N6 C28 1.323(8) .
N6 C29 1.340(8) .
N6 Cd1 2.465(5) 3_445
N7 C33 1.336(10) .
N7 C34 1.342(10) .
N8 C38 1.299(11) .
N8 C39 1.307(11) .
N9 C43 1.348(13) .
N9 C41 1.441(19) .
N9 C42 1.490(15) .
O2 C54 1.521(15) .
C1 C17 1.434(7) .
C1 C2 1.440(8) .
C2 C3 1.352(8) .
C2 H2B 0.9300 .
C3 C4 1.433(8) .
C3 H3D 0.9300 .
C4 C20 1.420(8) .
C5 C17 1.385(8) .
C5 C6 1.460(7) .
C6 C7 1.340(9) .
C6 H6A 0.9300 .
C7 C8 1.449(7) .
C7 H7A 0.9300 .
C8 C18 1.436(8) .
C9 C18 1.399(8) .
C9 C10 1.434(8) .
C10 C11 1.361(8) .
C10 H10A 0.9300 .
C11 C12 1.461(7) .
C11 H11A 0.9300 .
C12 C19 1.437(7) .
C13 C19 1.415(8) .
C13 C14 1.461(7) .
C14 C15 1.361(8) .
C14 H14A 0.9300 .
C15 C16 1.430(7) .
C15 H15A 0.9300 .
C16 C20 1.422(8) .
C17 C21 1.511(7) .
C18 C26 1.491(7) .
C19 C31 1.495(7) .
C20 C36 1.495(8) .
C21 C24 1.377(9) .
C21 C23 1.391(7) .
C22 C23 1.372(8) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C25 1.390(10) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C30 1.383(8) .
C26 C27 1.384(8) .
C27 C28 1.381(8) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
C29 C30 1.385(8) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.379(8) .
C31 C35 1.396(8) .
C32 C33 1.401(8) .
C32 H32A 0.9300 .
C33 H33A 0.9300 .
C34 C35 1.378(9) .
C34 H34A 0.9300 .
C35 H35A 0.9300 .
C36 C37 1.380(9) .
C36 C40 1.392(9) .
C37 C38 1.408(9) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
C39 C40 1.397(9) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C41 H3A 0.9600 .
C41 H3B 0.9600 .
C41 H3C 0.9600 .
C42 H1A 0.9600 .
C42 H1B 0.9600 .
C42 H1C 0.9600 .
C43 H2A 0.9300 .
C53 C54 1.363(15) .
C53 H5A 0.9700 .
C53 H5B 0.9700 .
C54 H4A 0.9700 .
C54 H4B 0.9700 .
