#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:32:20 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179534 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500333.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_4500333
loop_
_publ_author_name
'Zhang, Ya-Nan'
'Liu, Ping'
'Wang, Yao-Yu'
'Wu, Ling-Yue'
'Pang, Ling-Yan'
'Shi, Qi-Zhen'
_publ_section_title
;
 Syntheses and Crystal Structures of a Series of Zn(II)/Cd(II)
 Coordination Polymers Constructed from a Flexible
 6,6′-Dithiodinicotinic Acid
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1531
_journal_paper_doi               10.1021/cg101433t
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C37 H40 Cd2 N6 O15 S4'
_chemical_formula_sum            'C37 H40 Cd2 N6 O15 S4'
_chemical_formula_weight         1161.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.4040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2439(11)
_cell_length_b                   12.9649(9)
_cell_length_c                   22.5736(15)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.589
_cell_measurement_theta_min      3.163
_cell_volume                     4560.5(5)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22261
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0320
_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)+(0.0367P)²+2.1623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                6580
_reflns_number_total             8120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101433t_si_001.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4500333
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.801985(14) 0.352607(19) 0.860027(10) 0.02805(8) Uani 1 1 d .
Cd2 Cd 0.579000(15) 0.43460(2) 0.786490(11) 0.03233(8) Uani 1 1 d .
O1 O 0.65170(17) 0.5692(2) 0.83770(13) 0.0513(7) Uani 1 1 d .
O2 O 0.77745(19) 0.5106(2) 0.89511(14) 0.0609(8) Uani 1 1 d .
O3 O 0.64845(19) 1.0599(3) 1.21150(13) 0.0735(11) Uani 1 1 d .
O4 O 0.7796(2) 1.0579(3) 1.27369(13) 0.0712(10) Uani 1 1 d .
O5 O 0.80225(16) 0.1997(2) 0.80925(13) 0.0459(7) Uani 1 1 d .
O6 O 0.67117(16) 0.1336(2) 0.79342(13) 0.0509(7) Uani 1 1 d .
O7 O 1.16926(15) -0.2822(2) 1.04552(11) 0.0464(7) Uani 1 1 d .
O8 O 1.29365(15) -0.2900(2) 1.02237(11) 0.0455(7) Uani 1 1 d .
O9 O 0.65831(14) 0.30710(19) 0.85377(11) 0.0353(6) Uani 1 1 d .
H9C H 0.6685 0.3010 0.8913 0.042 Uiso 1 1 d R
H9D H 0.6544 0.2506 0.8369 0.042 Uiso 1 1 d R
O10 O 0.48015(17) 0.5341(2) 0.71700(13) 0.0616(8) Uani 1 1 d .
H10D H 0.4358 0.5654 0.7157 0.074 Uiso 1 1 d R
H10C H 0.4733 0.5256 0.6799 0.074 Uiso 1 1 d R
O11 O 0.5128(2) 0.2884(3) 0.73565(14) 0.0788(10) Uani 1 1 d .
H11C H 0.4822 0.2533 0.7510 0.095 Uiso 1 1 d R
H11D H 0.5379 0.2911 0.7089 0.095 Uiso 1 1 d R
O12 O 0.3831(2) 0.2109(3) 0.77263(18) 0.0869(12) Uani 1 1 d .
H12D H 0.3371 0.2408 0.7670 0.104 Uiso 1 1 d R
H12C H 0.3629 0.1578 0.7546 0.104 Uiso 1 1 d R
O13 O 0.5678(2) 0.5150(3) 0.40950(16) 0.0850(11) Uani 1 1 d .
H13D H 0.6164 0.5362 0.4126 0.102 Uiso 1 1 d R
H13C H 0.5584 0.4618 0.4261 0.102 Uiso 1 1 d R
O14 O 0.4238(2) 0.6542(3) 0.51087(17) 0.0848(11) Uani 1 1 d .
H14C H 0.4267 0.6900 0.4816 0.102 Uiso 1 1 d R
H14D H 0.3885 0.6972 0.5146 0.102 Uiso 1 1 d R
O15 O 0.4584(3) 0.6833(4) 0.3952(2) 0.1111(14) Uani 1 1 d .
H15C H 0.4427 0.7232 0.3660 0.133 Uiso 1 1 d R
H15D H 0.4995 0.6438 0.4045 0.133 Uiso 1 1 d R
N1 N 0.7160(2) 0.8636(2) 0.90830(14) 0.0416(8) Uani 1 1 d .
N2 N 0.89222(18) 1.0237(2) 1.13720(13) 0.0362(7) Uani 1 1 d .
N3 N 0.76005(18) -0.1518(2) 0.75028(14) 0.0382(7) Uani 1 1 d .
N4 N 1.02277(18) -0.2890(2) 0.86750(13) 0.0390(7) Uani 1 1 d .
N5 N 0.94734(18) 0.3593(2) 0.87779(13) 0.0344(7) Uani 1 1 d .
N6 N 1.49347(18) 0.4403(2) 0.85332(13) 0.0371(7) Uani 1 1 d .
C1 C 0.7262(2) 0.5800(3) 0.87271(16) 0.0359(8) Uani 1 1 d .
C2 C 0.7537(2) 0.6897(3) 0.89125(15) 0.0333(8) Uani 1 1 d .
C3 C 0.8393(2) 0.7174(3) 0.90802(17) 0.0436(9) Uani 1 1 d .
H3 H 0.8813 0.6682 0.9091 0.052 Uiso 1 1 calc R
C4 C 0.8620(2) 0.8181(3) 0.92303(18) 0.0445(10) Uani 1 1 d .
H4 H 0.9192 0.8385 0.9328 0.053 Uiso 1 1 calc R
C5 C 0.7985(2) 0.8882(3) 0.92335(15) 0.0365(8) Uani 1 1 d .
C6 C 0.6948(2) 0.7662(3) 0.89145(17) 0.0433(9) Uani 1 1 d .
H6 H 0.6369 0.7490 0.8791 0.052 Uiso 1 1 calc R
C7 C 0.8432(2) 1.0117(3) 1.07942(15) 0.0334(8) Uani 1 1 d .
C8 C 0.7551(2) 1.0014(3) 1.06337(16) 0.0458(10) Uani 1 1 d .
H8 H 0.7236 0.9885 1.0228 0.055 Uiso 1 1 calc R
C9 C 0.7153(2) 1.0109(3) 1.10944(16) 0.0448(10) Uani 1 1 d .
H9 H 0.6560 1.0049 1.1003 0.054 Uiso 1 1 calc R
C10 C 0.7641(2) 1.0294(3) 1.16960(15) 0.0314(8) Uani 1 1 d .
C11 C 0.8521(2) 1.0327(3) 1.18043(16) 0.0375(9) Uani 1 1 d .
H11 H 0.8855 1.0419 1.2210 0.045 Uiso 1 1 calc R
C12 C 0.7262(2) 1.0516(3) 1.22167(16) 0.0378(9) Uani 1 1 d .
C13 C 0.7495(2) 0.1271(3) 0.79613(15) 0.0345(8) Uani 1 1 d .
C14 C 0.7839(2) 0.0250(3) 0.78241(14) 0.0287(7) Uani 1 1 d .
C15 C 0.7317(2) -0.0590(3) 0.76123(17) 0.0389(9) Uani 1 1 d .
H15 H 0.6729 -0.0505 0.7541 0.047 Uiso 1 1 calc R
C16 C 0.8451(2) -0.1625(3) 0.76167(15) 0.0330(8) Uani 1 1 d .
C17 C 0.9033(2) -0.0842(3) 0.78385(16) 0.0368(8) Uani 1 1 d .
H17 H 0.9620 -0.0950 0.7916 0.044 Uiso 1 1 calc R
C18 C 0.8717(2) 0.0101(3) 0.79406(15) 0.0342(8) Uani 1 1 d .
H18 H 0.9092 0.0644 0.8089 0.041 Uiso 1 1 calc R
C19 C 1.0609(2) -0.2854(3) 0.82269(15) 0.0335(8) Uani 1 1 d .
C20 C 1.1492(2) -0.2813(3) 0.83264(16) 0.0364(8) Uani 1 1 d .
H20 H 1.1731 -0.2795 0.7997 0.044 Uiso 1 1 calc R
C21 C 1.2003(2) -0.2800(3) 0.89276(15) 0.0367(8) Uani 1 1 d .
H21 H 1.2597 -0.2764 0.9011 0.044 Uiso 1 1 calc R
C22 C 1.1628(2) -0.2840(3) 0.94096(15) 0.0332(8) Uani 1 1 d .
C23 C 1.0743(2) -0.2886(3) 0.92525(16) 0.0378(9) Uani 1 1 d .
H23 H 1.0487 -0.2917 0.9572 0.045 Uiso 1 1 calc R
C24 C 1.2134(2) -0.2859(3) 1.00809(16) 0.0356(8) Uani 1 1 d .
C25 C 0.9945(2) 0.2781(3) 0.90497(17) 0.0412(9) Uani 1 1 d .
H25 H 0.9665 0.2211 0.9151 0.049 Uiso 1 1 calc R
C26 C 1.0822(2) 0.2758(3) 0.91830(17) 0.0408(9) Uani 1 1 d .
H26 H 1.1120 0.2177 0.9370 0.049 Uiso 1 1 calc R
C27 C 1.1268(2) 0.3586(3) 0.90440(16) 0.0358(8) Uani 1 1 d .
C28 C 1.0773(2) 0.4416(3) 0.87458(18) 0.0435(9) Uani 1 1 d .
H28 H 1.1037 0.4985 0.8627 0.052 Uiso 1 1 calc R
C29 C 0.9890(2) 0.4390(3) 0.86285(17) 0.0411(9) Uani 1 1 d .
H29 H 0.9573 0.4956 0.8436 0.049 Uiso 1 1 calc R
C30 C 1.2228(2) 0.3611(3) 0.92170(19) 0.0463(10) Uani 1 1 d .
H30A H 1.2413 0.3619 0.8844 0.056 Uiso 1 1 calc R
H30B H 1.2453 0.2990 0.9445 0.056 Uiso 1 1 calc R
C31 C 1.2591(2) 0.4543(3) 0.96058(17) 0.0425(10) Uani 1 1 d .
H31A H 1.2309 0.4608 0.9930 0.051 Uiso 1 1 calc R
H31B H 1.2453 0.5153 0.9348 0.051 Uiso 1 1 calc R
C32 C 1.3562(2) 0.4517(4) 0.99046(17) 0.0506(11) Uani 1 1 d .
H32A H 1.3731 0.5125 1.0161 0.061 Uiso 1 1 calc R
H32B H 1.3706 0.3916 1.0169 0.061 Uiso 1 1 calc R
C33 C 1.4054(2) 0.4484(3) 0.94343(16) 0.0385(9) Uani 1 1 d .
C34 C 1.4365(2) 0.3566(3) 0.92712(18) 0.0452(10) Uani 1 1 d .
H34 H 1.4284 0.2954 0.9462 0.054 Uiso 1 1 calc R
C35 C 1.4796(2) 0.3559(3) 0.88263(18) 0.0437(9) Uani 1 1 d .
H35 H 1.5001 0.2932 0.8725 0.052 Uiso 1 1 calc R
C36 C 1.4641(2) 0.5296(3) 0.86939(17) 0.0429(9) Uani 1 1 d .
H36 H 1.4739 0.5899 0.8501 0.051 Uiso 1 1 calc R
C37 C 1.4203(2) 0.5356(3) 0.91321(18) 0.0454(10) Uani 1 1 d .
H37 H 1.4004 0.5991 0.9225 0.054 Uiso 1 1 calc R
S1 S 0.90784(6) 1.01233(8) 1.02724(4) 0.0412(2) Uani 1 1 d .
S2 S 0.82275(7) 1.02084(8) 0.94177(4) 0.0446(2) Uani 1 1 d .
S3 S 0.99622(6) -0.28133(8) 0.74421(4) 0.0439(2) Uani 1 1 d .
S4 S 0.87309(6) -0.29111(8) 0.74751(5) 0.0435(2) Uani 1 1 d .
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'
Cd Cd -0.8075 1.2024 '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
O4 Cd1 O7 172.12(12) 4_575 3_757
O4 Cd1 O2 80.35(12) 4_575 .
O7 Cd1 O2 92.62(11) 3_757 .
O4 Cd1 N5 92.25(11) 4_575 .
O7 Cd1 N5 85.48(9) 3_757 .
O2 Cd1 N5 100.30(11) . .
O4 Cd1 O5 92.08(12) 4_575 .
O7 Cd1 O5 95.40(10) 3_757 .
O2 Cd1 O5 168.58(10) . .
N5 Cd1 O5 88.45(10) . .
O4 Cd1 O9 99.45(10) 4_575 .
O7 Cd1 O9 83.84(8) 3_757 .
O2 Cd1 O9 88.78(10) . .
N5 Cd1 O9 166.28(9) . .
O5 Cd1 O9 84.02(8) . .
O1 Cd2 O3 93.41(12) . 4_575
O1 Cd2 O10 94.59(11) . .
O3 Cd2 O10 82.69(11) 4_575 .
O1 Cd2 O11 175.86(11) . .
O3 Cd2 O11 85.15(12) 4_575 .
O10 Cd2 O11 89.09(12) . .
O1 Cd2 N6 87.98(10) . 1_455
O3 Cd2 N6 172.34(11) 4_575 1_455
O10 Cd2 N6 89.69(10) . 1_455
O11 Cd2 N6 93.96(12) . 1_455
O1 Cd2 O9 95.80(9) . .
O3 Cd2 O9 101.77(11) 4_575 .
O10 Cd2 O9 168.42(10) . .
O11 Cd2 O9 80.72(10) . .
N6 Cd2 O9 85.56(9) 1_455 .
C1 O1 Cd2 133.5(3) . .
C1 O2 Cd1 132.8(2) . .
C12 O3 Cd2 124.3(2) . 4_576
C12 O4 Cd1 139.6(3) . 4_576
C13 O5 Cd1 132.2(2) . .
C24 O7 Cd1 128.3(2) . 3_757
Cd2 O9 Cd1 102.28(9) . .
Cd2 O9 H9C 130.2 . .
Cd1 O9 H9C 93.1 . .
Cd2 O9 H9D 111.6 . .
Cd1 O9 H9D 101.3 . .
H9C O9 H9D 111.2 . .
Cd2 O10 H10D 137.7 . .
Cd2 O10 H10C 119.2 . .
H10D O10 H10C 99.5 . .
Cd2 O11 H11C 119.8 . .
Cd2 O11 H11D 94.2 . .
H11C O11 H11D 145.3 . .
H12D O12 H12C 95.7 . .
H13D O13 H13C 122.8 . .
H14C O14 H14D 84.3 . .
H15C O15 H15D 130.3 . .
C5 N1 C6 117.5(3) . .
C11 N2 C7 116.8(3) . .
C15 N3 C16 116.7(3) . .
C19 N4 C23 116.4(3) . .
C29 N5 C25 117.3(3) . .
C29 N5 Cd1 124.1(2) . .
C25 N5 Cd1 118.6(2) . .
C35 N6 C36 117.0(3) . .
C35 N6 Cd2 120.8(2) . 1_655
C36 N6 Cd2 121.8(2) . 1_655
O2 C1 O1 126.7(4) . .
O2 C1 C2 117.4(3) . .
O1 C1 C2 115.8(3) . .
C6 C2 C3 117.2(3) . .
C6 C2 C1 121.8(3) . .
C3 C2 C1 121.0(3) . .
C4 C3 C2 119.6(4) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 118.7(4) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 123.0(4) . .
N1 C5 S2 115.6(3) . .
C4 C5 S2 121.4(3) . .
N1 C6 C2 123.9(3) . .
N1 C6 H6 118.0 . .
C2 C6 H6 118.0 . .
N2 C7 C8 123.8(3) . .
N2 C7 S1 110.2(2) . .
C8 C7 S1 125.9(3) . .
C9 C8 C7 117.8(3) . .
C9 C8 H8 121.1 . .
C7 C8 H8 121.1 . .
C8 C9 C10 119.7(3) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
C11 C10 C9 117.1(3) . .
C11 C10 C12 119.2(3) . .
C9 C10 C12 123.6(3) . .
N2 C11 C10 124.6(3) . .
N2 C11 H11 117.7 . .
C10 C11 H11 117.7 . .
O3 C12 O4 125.2(3) . .
O3 C12 C10 120.0(3) . .
O4 C12 C10 114.8(3) . .
O5 C13 O6 125.2(3) . .
O5 C13 C14 116.2(3) . .
O6 C13 C14 118.6(3) . .
C15 C14 C18 116.9(3) . .
C15 C14 C13 122.6(3) . .
C18 C14 C13 120.4(3) . .
N3 C15 C14 124.4(3) . .
N3 C15 H15 117.8 . .
C14 C15 H15 117.8 . .
N3 C16 C17 123.8(3) . .
N3 C16 S4 111.4(3) . .
C17 C16 S4 124.8(3) . .
C18 C17 C16 117.8(3) . .
C18 C17 H17 121.1 . .
C16 C17 H17 121.1 . .
C17 C18 C14 120.4(3) . .
C17 C18 H18 119.8 . .
C14 C18 H18 119.8 . .
N4 C19 C20 124.1(3) . .
N4 C19 S3 119.1(3) . .
C20 C19 S3 116.7(3) . .
C21 C20 C19 117.9(3) . .
C21 C20 H20 121.1 . .
C19 C20 H20 121.1 . .
C20 C21 C22 119.7(3) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 117.1(3) . .
C23 C22 C24 119.4(3) . .
C21 C22 C24 123.5(3) . .
N4 C23 C22 124.8(3) . .
N4 C23 H23 117.6 . .
C22 C23 H23 117.6 . .
O8 C24 O7 125.4(3) . .
O8 C24 C22 119.5(3) . .
O7 C24 C22 115.1(3) . .
N5 C25 C26 122.7(3) . .
N5 C25 H25 118.7 . .
C26 C25 H25 118.7 . .
C25 C26 C27 120.9(4) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C28 116.2(3) . .
C26 C27 C30 122.2(3) . .
C28 C27 C30 121.6(3) . .
C29 C28 C27 119.9(4) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
N5 C29 C28 123.0(4) . .
N5 C29 H29 118.5 . .
C28 C29 H29 118.5 . .
C27 C30 C31 112.0(3) . .
C27 C30 H30A 109.2 . .
C31 C30 H30A 109.2 . .
C27 C30 H30B 109.2 . .
C31 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C30 C31 C32 115.0(3) . .
C30 C31 H31A 108.5 . .
C32 C31 H31A 108.5 . .
C30 C31 H31B 108.5 . .
C32 C31 H31B 108.5 . .
H31A C31 H31B 107.5 . .
C33 C32 C31 112.2(3) . .
C33 C32 H32A 109.2 . .
C31 C32 H32A 109.2 . .
C33 C32 H32B 109.2 . .
C31 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
C37 C33 C34 116.5(3) . .
C37 C33 C32 122.0(4) . .
C34 C33 C32 121.5(4) . .
C35 C34 C33 120.0(4) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
N6 C35 C34 123.3(4) . .
N6 C35 H35 118.4 . .
C34 C35 H35 118.4 . .
N6 C36 C37 122.7(4) . .
N6 C36 H36 118.7 . .
C37 C36 H36 118.7 . .
C33 C37 C36 120.6(4) . .
C33 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C7 S1 S2 104.92(12) . .
C5 S2 S1 102.39(13) . .
C19 S3 S4 105.76(12) . .
C16 S4 S3 104.63(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.208(3) 4_575
Cd1 O7 2.244(2) 3_757
Cd1 O2 2.272(3) .
Cd1 N5 2.282(3) .
Cd1 O5 2.290(2) .
Cd1 O9 2.372(2) .
Cd2 O1 2.237(3) .
Cd2 O3 2.285(3) 4_575
Cd2 O10 2.298(3) .
Cd2 O11 2.317(3) .
Cd2 N6 2.323(3) 1_455
Cd2 O9 2.365(2) .
O1 C1 1.252(4) .
O2 C1 1.233(4) .
O3 C12 1.224(4) .
O3 Cd2 2.285(3) 4_576
O4 C12 1.250(4) .
O4 Cd1 2.208(3) 4_576
O5 C13 1.251(4) .
O6 C13 1.259(4) .
O7 C24 1.254(4) .
O7 Cd1 2.244(2) 3_757
O8 C24 1.252(4) .
O9 H9C 0.8201 .
O9 H9D 0.8200 .
O10 H10D 0.8199 .
O10 H10C 0.8199 .
O11 H11C 0.8200 .
O11 H11D 0.8200 .
O12 H12D 0.8200 .
O12 H12C 0.8200 .
O13 H13D 0.8200 .
O13 H13C 0.8199 .
O14 H14C 0.8200 .
O14 H14D 0.8200 .
O15 H15C 0.8199 .
O15 H15D 0.8200 .
N1 C5 1.324(5) .
N1 C6 1.336(5) .
N2 C11 1.323(4) .
N2 C7 1.331(4) .
N3 C15 1.335(4) .
N3 C16 1.340(4) .
N4 C19 1.327(4) .
N4 C23 1.336(4) .
N5 C29 1.329(5) .
N5 C25 1.345(5) .
N6 C35 1.331(5) .
N6 C36 1.340(5) .
N6 Cd2 2.323(3) 1_655
C1 C2 1.514(5) .
C2 C6 1.378(5) .
C2 C3 1.383(5) .
C3 C4 1.372(5) .
C3 H3 0.9300 .
C4 C5 1.377(5) .
C4 H4 0.9300 .
C5 S2 1.787(4) .
C6 H6 0.9300 .
C7 C8 1.381(5) .
C7 S1 1.785(3) .
C8 C9 1.376(5) .
C8 H8 0.9300 .
C9 C10 1.386(5) .
C9 H9 0.9300 .
C10 C11 1.382(5) .
C10 C12 1.500(5) .
C11 H11 0.9300 .
C13 C14 1.503(5) .
C14 C15 1.380(5) .
C14 C18 1.389(4) .
C15 H15 0.9300 .
C16 C17 1.382(5) .
C16 S4 1.780(4) .
C17 C18 1.371(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.389(5) .
C19 S3 1.787(3) .
C20 C21 1.377(5) .
C20 H20 0.9300 .
C21 C22 1.390(5) .
C21 H21 0.9300 .
C22 C23 1.382(5) .
C22 C24 1.506(5) .
C23 H23 0.9300 .
C25 C26 1.370(5) .
C25 H25 0.9300 .
C26 C27 1.379(5) .
C26 H26 0.9300 .
C27 C28 1.398(5) .
C27 C30 1.497(5) .
C28 C29 1.384(5) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C31 1.512(5) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.530(5) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.499(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C37 1.377(5) .
C33 C34 1.383(5) .
C34 C35 1.377(5) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 C37 1.375(5) .
C36 H36 0.9300 .
C37 H37 0.9300 .
S1 S2 2.0343(14) .
S3 S4 2.0265(14) .
