#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180025 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/19/7031921.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_7031921
loop_
_publ_author_name
'Liu, Lu'
'Ding, Jie'
'Li, Ming'
'Lv, Xiaofeng'
'Wu, Jie'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 Structural variability, topological analysis and photocatalytic
 properties of neoteric Cd(ii) coordination polymers based on semirigid
 bis(thiazolylbenzimidazole) and different types of carboxylic acid
 linkers.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12790
_journal_page_last               12799
_journal_paper_doi               10.1039/c4dt01080a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C45 H28 Cd2 N6 O10 S2, 4(H2 O)'
_chemical_formula_sum            'C45 H36 Cd2 N6 O14 S2'
_chemical_formula_weight         1173.72
_chemical_name_common            {[Cd2(btbb)(bptc)(H2O)]4H2O}n
_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                91.81(3)
_cell_angle_beta                 99.84(3)
_cell_angle_gamma                90.67(3)
_cell_formula_units_Z            2
_cell_length_a                   12.641(3)
_cell_length_b                   13.016(3)
_cell_length_c                   14.051(3)
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8247
_cell_measurement_theta_min      1.4716
_cell_volume                     2276.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21550
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.8180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tip-shaped
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.689
_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10678
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0684
_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)+(0.0801P)²+8.5442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                8116
_reflns_number_total             10678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2276.4(8)
_cod_database_code               7031921
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
Cd1 Cd 0.79351(3) 0.86035(4) 0.52504(3) 0.03144(14) Uani 1 1 d U
Cd2 Cd 0.07052(4) 0.68898(4) -0.39730(3) 0.03374(14) Uani 1 1 d U
S1 S 0.5623(2) 0.56442(19) 0.4096(2) 0.0705(7) Uani 1 1 d U
S2 S 0.20553(18) 1.01845(15) -0.24363(16) 0.0553(5) Uani 1 1 d U
O1 O 0.9012(4) 1.0111(4) 0.5688(3) 0.0428(11) Uani 1 1 d U
O2 O 0.7939(4) 0.9611(4) 0.6668(4) 0.0465(12) Uani 1 1 d U
O3 O 0.1457(5) 0.5678(4) -0.4892(4) 0.0566(14) Uani 1 1 d U
H3A H 0.1109 0.5322 -0.5363 0.085 Uiso 1 1 d R
H3B H 0.1541 0.5269 -0.4426 0.085 Uiso 1 1 d R
O4 O 0.9450(4) 1.2335(4) 0.5405(3) 0.0472(12) Uani 1 1 d U
O5 O 1.1076(4) 1.1689(4) 0.5929(3) 0.0477(12) Uani 1 1 d U
O6 O 0.8868(5) 1.0702(5) 1.0124(4) 0.0677(17) Uani 1 1 d U
O7 O 1.0880(4) 1.2363(4) 1.3782(3) 0.0450(12) Uani 1 1 d U
O8 O 1.2263(4) 1.2698(5) 1.3064(4) 0.0589(15) Uani 1 1 d U
O9 O 1.0305(4) 1.4535(4) 1.3604(4) 0.0478(12) Uani 1 1 d U
O10 O 1.0961(6) 1.5505(5) 1.2567(5) 0.0746(18) Uani 1 1 d U
O11 O 0.7309(9) 0.8955(9) 0.9677(8) 0.150 Uiso 1 1 d .
H11C H 0.7784 0.9430 0.9793 0.225 Uiso 1 1 d R
H11D H 0.7209 0.8369 0.9388 0.225 Uiso 1 1 d R
O12 O 0.7006(9) 0.7204(9) 0.8763(8) 0.150 Uiso 1 1 d .
H12A H 0.7217 0.7236 0.8222 0.225 Uiso 1 1 d R
H12B H 0.7300 0.6742 0.9129 0.225 Uiso 1 1 d R
O13 O 0.2352(5) 0.6836(6) 0.3728(5) 0.083(2) Uani 1 1 d U
H13A H 0.2084 0.6499 0.4141 0.125 Uiso 1 1 d R
H13B H 0.2304 0.6503 0.3191 0.125 Uiso 1 1 d R
O14 O 0.7587(9) 0.4939(9) 0.8824(8) 0.150 Uiso 1 1 d .
H14A H 0.6967 0.4926 0.8476 0.225 Uiso 1 1 d R
H14B H 0.8036 0.5032 0.8447 0.225 Uiso 1 1 d R
N1 N 0.6421(4) 0.9325(5) 0.4407(4) 0.0391(13) Uani 1 1 d U
N2 N 0.4832(4) 0.9196(4) 0.3430(4) 0.0365(12) Uani 1 1 d U
N3 N 0.6709(5) 0.7282(5) 0.4614(5) 0.0510(16) Uani 1 1 d U
N4 N 0.3551(4) 0.6881(5) -0.1655(4) 0.0381(12) Uani 1 1 d U
N5 N 0.2087(4) 0.6464(4) -0.2732(4) 0.0347(12) Uani 1 1 d U
N6 N 0.1595(4) 0.8417(4) -0.3224(4) 0.0377(12) Uani 1 1 d U
C1 C 0.6711(7) 0.6275(6) 0.4707(6) 0.057(2) Uani 1 1 d U
H1 H 0.7272 0.5940 0.5083 0.068 Uiso 1 1 calc R
C2 C 0.5093(7) 0.6784(6) 0.3686(6) 0.0534(19) Uani 1 1 d U
H2 H 0.4435 0.6852 0.3283 0.064 Uiso 1 1 calc R
C3 C 0.5775(5) 0.7572(6) 0.4037(5) 0.0396(15) Uani 1 1 d U
C4 C 0.5658(5) 0.8673(5) 0.3941(4) 0.0320(13) Uani 1 1 d U
C5 C 0.5066(5) 1.0234(5) 0.3597(5) 0.0371(14) Uani 1 1 d U
C6 C 0.4511(6) 1.1119(6) 0.3275(6) 0.0484(18) Uani 1 1 d U
H6 H 0.3848 1.1073 0.2870 0.058 Uiso 1 1 calc R
C7 C 0.4984(7) 1.2054(7) 0.3580(6) 0.0523(19) Uani 1 1 d U
H7 H 0.4645 1.2657 0.3370 0.063 Uiso 1 1 calc R
C8 C 0.5972(6) 1.2107(6) 0.4203(6) 0.0524(19) Uani 1 1 d U
H8 H 0.6263 1.2752 0.4411 0.063 Uiso 1 1 calc R
C9 C 0.6540(6) 1.1240(6) 0.4527(5) 0.0429(16) Uani 1 1 d U
H9 H 0.7199 1.1287 0.4939 0.051 Uiso 1 1 calc R
C10 C 0.6062(5) 1.0305(5) 0.4198(5) 0.0376(14) Uani 1 1 d U
C11 C 0.3866(5) 0.8758(6) 0.2816(5) 0.0425(16) Uani 1 1 d U
H11A H 0.3309 0.9269 0.2749 0.051 Uiso 1 1 calc R
H11B H 0.3612 0.8177 0.3135 0.051 Uiso 1 1 calc R
C12 C 0.4045(5) 0.8404(6) 0.1812(5) 0.0374(15) Uani 1 1 d U
C13 C 0.3435(6) 0.7606(6) 0.1323(5) 0.0460(17) Uani 1 1 d U
H13 H 0.2945 0.7261 0.1628 0.055 Uiso 1 1 calc R
C14 C 0.3535(6) 0.7303(6) 0.0383(5) 0.0489(18) Uani 1 1 d U
H14 H 0.3101 0.6773 0.0065 0.059 Uiso 1 1 calc R
C15 C 0.4267(5) 0.7782(5) -0.0075(5) 0.0369(14) Uani 1 1 d U
C16 C 0.4904(6) 0.8576(6) 0.0419(5) 0.0495(18) Uani 1 1 d U
H16 H 0.5409 0.8908 0.0122 0.059 Uiso 1 1 calc R
C17 C 0.4790(7) 0.8875(6) 0.1353(5) 0.0520(19) Uani 1 1 d U
H17 H 0.5224 0.9403 0.1674 0.062 Uiso 1 1 calc R
C18 C 0.4435(6) 0.7484(6) -0.1085(5) 0.0438(16) Uani 1 1 d U
H18A H 0.4539 0.8105 -0.1424 0.053 Uiso 1 1 calc R
H18B H 0.5087 0.7091 -0.1042 0.053 Uiso 1 1 calc R
C19 C 0.3513(5) 0.5810(5) -0.1749(5) 0.0395(15) Uani 1 1 d U
C20 C 0.4196(6) 0.5068(7) -0.1315(6) 0.0518(19) Uani 1 1 d U
H20 H 0.4819 0.5243 -0.0882 0.062 Uiso 1 1 calc R
C21 C 0.3903(7) 0.4064(7) -0.1559(7) 0.063(2) Uani 1 1 d U
H21 H 0.4337 0.3545 -0.1276 0.076 Uiso 1 1 calc R
C22 C 0.2982(7) 0.3794(6) -0.2213(6) 0.0535(19) Uani 1 1 d U
H22 H 0.2811 0.3103 -0.2359 0.064 Uiso 1 1 calc R
C23 C 0.2313(6) 0.4547(6) -0.2654(5) 0.0458(17) Uani 1 1 d U
H23 H 0.1693 0.4371 -0.3091 0.055 Uiso 1 1 calc R
C24 C 0.2596(5) 0.5556(5) -0.2423(5) 0.0348(14) Uani 1 1 d U
C25 C 0.2685(5) 0.7217(5) -0.2263(5) 0.0348(14) Uani 1 1 d U
C26 C 0.2366(5) 0.8268(5) -0.2415(4) 0.0348(14) Uani 1 1 d U
C27 C 0.2692(6) 0.9156(6) -0.1882(5) 0.0461(17) Uani 1 1 d U
H27 H 0.3184 0.9191 -0.1308 0.055 Uiso 1 1 calc R
C28 C 0.1363(6) 0.9378(6) -0.3326(5) 0.0457(17) Uani 1 1 d U
H28 H 0.0866 0.9611 -0.3836 0.055 Uiso 1 1 calc R
C29 C 0.8675(5) 1.0204(5) 0.6472(4) 0.0318(13) Uani 1 1 d U
C30 C 0.9170(5) 1.1002(5) 0.7215(4) 0.0314(13) Uani 1 1 d U
C31 C 0.9861(5) 1.1756(5) 0.6997(4) 0.0304(13) Uani 1 1 d U
C32 C 1.0356(6) 1.2438(5) 0.7730(5) 0.0393(15) Uani 1 1 d U
H32 H 1.0826 1.2945 0.7592 0.047 Uiso 1 1 calc R
C33 C 1.0150(6) 1.2360(5) 0.8661(5) 0.0418(16) Uani 1 1 d U
H33 H 1.0488 1.2814 0.9146 0.050 Uiso 1 1 calc R
C34 C 0.9449(5) 1.1621(5) 0.8877(4) 0.0347(14) Uani 1 1 d U
C35 C 0.8961(5) 1.0937(5) 0.8147(4) 0.0333(13) Uani 1 1 d U
H35 H 0.8491 1.0431 0.8287 0.040 Uiso 1 1 calc R
C36 C 0.9247(6) 1.1489(6) 0.9881(5) 0.0418(16) Uani 1 1 d U
C37 C 1.0142(6) 1.1921(5) 0.6008(5) 0.0365(14) Uani 1 1 d U
C38 C 0.9576(5) 1.2346(5) 1.0605(4) 0.0356(14) Uani 1 1 d U
C39 C 0.9282(6) 1.3375(6) 1.0417(5) 0.0421(16) Uani 1 1 d U
H39 H 0.8886 1.3538 0.9822 0.051 Uiso 1 1 calc R
C40 C 0.9582(6) 1.4124(6) 1.1112(5) 0.0416(16) Uani 1 1 d U
H40 H 0.9368 1.4796 1.0993 0.050 Uiso 1 1 calc R
C41 C 1.0207(5) 1.3905(5) 1.2005(4) 0.0339(13) Uani 1 1 d U
C42 C 1.0537(5) 1.2901(5) 1.2168(4) 0.0334(13) Uani 1 1 d U
C43 C 1.0185(5) 1.2130(5) 1.1482(5) 0.0367(14) Uani 1 1 d U
H43 H 1.0364 1.1453 1.1617 0.044 Uiso 1 1 calc R
C44 C 1.1290(5) 1.2651(5) 1.3066(5) 0.0363(14) Uani 1 1 d U
C45 C 1.0511(6) 1.4726(6) 1.2782(5) 0.0441(16) Uani 1 1 d 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'
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
O5 Cd1 O7 87.72(18) 2_776 2_777
O5 Cd1 N1 101.73(19) 2_776 .
O7 Cd1 N1 165.5(2) 2_777 .
O5 Cd1 O2 141.13(18) 2_776 .
O7 Cd1 O2 84.01(19) 2_777 .
N1 Cd1 O2 94.97(19) . .
O5 Cd1 N3 91.4(2) 2_776 .
O7 Cd1 N3 98.0(2) 2_777 .
N1 Cd1 N3 71.2(2) . .
O2 Cd1 N3 127.3(2) . .
O5 Cd1 O1 87.05(18) 2_776 .
O7 Cd1 O1 91.50(19) 2_777 .
N1 Cd1 O1 99.80(19) . .
O2 Cd1 O1 55.40(17) . .
N3 Cd1 O1 170.3(2) . .
O4 Cd2 O7 87.42(17) 2_675 2_676
O4 Cd2 O3 78.69(19) 2_675 .
O7 Cd2 O3 143.38(19) 2_676 .
O4 Cd2 N5 137.19(19) 2_675 .
O7 Cd2 N5 125.90(18) 2_676 .
O3 Cd2 N5 84.85(19) . .
O4 Cd2 O9 127.00(19) 2_675 2_676
O7 Cd2 O9 78.22(19) 2_676 2_676
O3 Cd2 O9 83.5(2) . 2_676
N5 Cd2 O9 89.29(19) . 2_676
O4 Cd2 N6 88.1(2) 2_675 .
O7 Cd2 N6 87.34(19) 2_676 .
O3 Cd2 N6 125.4(2) . .
N5 Cd2 N6 69.86(19) . .
O9 Cd2 N6 140.56(18) 2_676 .
C1 S1 C2 90.2(4) . .
C27 S2 C28 90.3(4) . .
C29 O1 Cd1 91.2(4) . .
C29 O2 Cd1 92.0(4) . .
Cd2 O3 H3A 124.7 . .
Cd2 O3 H3B 90.9 . .
H3A O3 H3B 104.0 . .
C37 O4 Cd2 140.1(5) . 2_675
C37 O5 Cd1 138.9(5) . 2_776
C44 O7 Cd1 109.9(4) . 2_777
C44 O7 Cd2 116.1(4) . 2_676
Cd1 O7 Cd2 133.0(2) 2_777 2_676
C45 O9 Cd2 125.6(5) . 2_676
H11C O11 H11D 139.6 . .
H12A O12 H12B 115.0 . .
H13A O13 H13B 111.9 . .
H14A O14 H14B 106.8 . .
C4 N1 C10 106.4(5) . .
C4 N1 Cd1 116.8(4) . .
C10 N1 Cd1 136.8(5) . .
C4 N2 C5 107.2(5) . .
C4 N2 C11 127.2(6) . .
C5 N2 C11 125.6(6) . .
C1 N3 C3 110.3(7) . .
C1 N3 Cd1 132.9(6) . .
C3 N3 Cd1 116.8(5) . .
C25 N4 C19 106.3(6) . .
C25 N4 C18 128.6(6) . .
C19 N4 C18 124.8(6) . .
C25 N5 C24 105.7(5) . .
C25 N5 Cd2 118.1(4) . .
C24 N5 Cd2 135.2(4) . .
C28 N6 C26 112.0(6) . .
C28 N6 Cd2 131.2(5) . .
C26 N6 Cd2 115.5(4) . .
N3 C1 S1 115.0(6) . .
N3 C1 H1 122.5 . .
S1 C1 H1 122.5 . .
C3 C2 S1 109.9(6) . .
C3 C2 H2 125.0 . .
S1 C2 H2 125.0 . .
C2 C3 N3 114.7(7) . .
C2 C3 C4 130.5(7) . .
N3 C3 C4 114.7(6) . .
N1 C4 N2 110.9(6) . .
N1 C4 C3 120.3(6) . .
N2 C4 C3 128.8(6) . .
N2 C5 C6 132.5(6) . .
N2 C5 C10 106.5(6) . .
C6 C5 C10 121.1(7) . .
C7 C6 C5 117.5(7) . .
C7 C6 H6 121.2 . .
C5 C6 H6 121.2 . .
C8 C7 C6 120.4(8) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C9 C8 C7 123.0(8) . .
C9 C8 H8 118.5 . .
C7 C8 H8 118.5 . .
C8 C9 C10 115.8(7) . .
C8 C9 H9 122.1 . .
C10 C9 H9 122.1 . .
N1 C10 C9 128.9(6) . .
N1 C10 C5 109.0(6) . .
C9 C10 C5 122.1(6) . .
N2 C11 C12 113.8(5) . .
N2 C11 H11A 108.8 . .
C12 C11 H11A 108.8 . .
N2 C11 H11B 108.8 . .
C12 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C17 C12 C13 117.7(7) . .
C17 C12 C11 122.0(6) . .
C13 C12 C11 120.2(6) . .
C12 C13 C14 121.6(7) . .
C12 C13 H13 119.2 . .
C14 C13 H13 119.2 . .
C15 C14 C13 120.4(7) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C16 C15 C14 118.5(7) . .
C16 C15 C18 118.0(6) . .
C14 C15 C18 123.4(6) . .
C15 C16 C17 120.5(7) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C12 C17 C16 121.2(7) . .
C12 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
N4 C18 C15 114.4(6) . .
N4 C18 H18A 108.7 . .
C15 C18 H18A 108.7 . .
N4 C18 H18B 108.7 . .
C15 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
N4 C19 C20 131.6(7) . .
N4 C19 C24 106.2(6) . .
C20 C19 C24 122.2(7) . .
C21 C20 C19 116.4(7) . .
C21 C20 H20 121.8 . .
C19 C20 H20 121.8 . .
C20 C21 C22 122.3(7) . .
C20 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C23 C22 C21 120.6(8) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C24 C23 C22 117.9(7) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
C23 C24 C19 120.5(6) . .
C23 C24 N5 130.9(6) . .
C19 C24 N5 108.6(6) . .
N5 C25 N4 113.2(6) . .
N5 C25 C26 119.6(6) . .
N4 C25 C26 127.2(6) . .
C27 C26 N6 114.0(6) . .
C27 C26 C25 130.7(6) . .
N6 C26 C25 115.3(6) . .
C26 C27 S2 109.6(5) . .
C26 C27 H27 125.2 . .
S2 C27 H27 125.2 . .
N6 C28 S2 114.1(5) . .
N6 C28 H28 123.0 . .
S2 C28 H28 123.0 . .
O1 C29 O2 121.2(6) . .
O1 C29 C30 119.7(6) . .
O2 C29 C30 119.1(5) . .
C31 C30 C35 120.2(6) . .
C31 C30 C29 121.5(5) . .
C35 C30 C29 118.2(6) . .
C30 C31 C32 119.3(6) . .
C30 C31 C37 125.4(6) . .
C32 C31 C37 115.4(6) . .
C33 C32 C31 120.1(6) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C34 C33 C32 120.8(6) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 119.0(6) . .
C33 C34 C36 122.0(6) . .
C35 C34 C36 118.9(6) . .
C30 C35 C34 120.6(6) . .
C30 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
O6 C36 C34 121.9(6) . .
O6 C36 C38 120.0(6) . .
C34 C36 C38 118.0(6) . .
O5 C37 O4 128.4(7) . .
O5 C37 C31 114.5(6) . .
O4 C37 C31 116.9(6) . .
C43 C38 C39 119.0(6) . .
C43 C38 C36 119.1(6) . .
C39 C38 C36 122.0(6) . .
C40 C39 C38 119.6(6) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C39 C40 C41 121.5(7) . .
C39 C40 H40 119.3 . .
C41 C40 H40 119.3 . .
C42 C41 C40 118.7(6) . .
C42 C41 C45 119.9(6) . .
C40 C41 C45 121.4(6) . .
C41 C42 C43 119.8(6) . .
C41 C42 C44 120.6(6) . .
C43 C42 C44 119.6(6) . .
C38 C43 C42 121.3(6) . .
C38 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
O8 C44 O7 123.8(6) . .
O8 C44 C42 118.7(6) . .
O7 C44 C42 117.4(6) . .
O10 C45 O9 126.1(7) . .
O10 C45 C41 117.4(7) . .
O9 C45 C41 116.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.266(5) 2_776
Cd1 O7 2.265(4) 2_777
Cd1 N1 2.299(6) .
Cd1 O2 2.349(5) .
Cd1 N3 2.351(7) .
Cd1 O1 2.378(5) .
Cd2 O4 2.259(5) 2_675
Cd2 O7 2.291(5) 2_676
Cd2 O3 2.320(5) .
Cd2 N5 2.333(5) .
Cd2 O9 2.360(5) 2_676
Cd2 N6 2.395(6) .
S1 C1 1.682(9) .
S1 C2 1.710(9) .
S2 C27 1.710(7) .
S2 C28 1.718(8) .
O1 C29 1.251(7) .
O2 C29 1.272(8) .
O3 H3A 0.8500 .
O3 H3B 0.8500 .
O4 C37 1.249(8) .
O4 Cd2 2.259(5) 2_675
O5 C37 1.245(8) .
O5 Cd1 2.266(5) 2_776
O6 C36 1.209(9) .
O7 C44 1.271(8) .
O7 Cd1 2.265(4) 2_777
O7 Cd2 2.291(5) 2_676
O8 C44 1.231(8) .
O9 C45 1.258(9) .
O9 Cd2 2.360(5) 2_676
O10 C45 1.228(9) .
O11 H11C 0.8500 .
O11 H11D 0.8499 .
O12 H12A 0.8500 .
O12 H12B 0.8500 .
O13 H13A 0.8500 .
O13 H13B 0.8500 .
O14 H14A 0.8499 .
O14 H14B 0.8500 .
N1 C4 1.346(8) .
N1 C10 1.382(9) .
N2 C4 1.365(8) .
N2 C5 1.384(9) .
N2 C11 1.467(8) .
N3 C1 1.322(10) .
N3 C3 1.378(9) .
N4 C25 1.354(8) .
N4 C19 1.396(9) .
N4 C18 1.463(9) .
N5 C25 1.318(8) .
N5 C24 1.398(8) .
N6 C28 1.294(9) .
N6 C26 1.386(8) .
C1 H1 0.9300 .
C2 C3 1.357(10) .
C2 H2 0.9300 .
C3 C4 1.449(9) .
C5 C6 1.402(10) .
C5 C10 1.391(9) .
C6 C7 1.373(11) .
C6 H6 0.9300 .
C7 C8 1.396(11) .
C7 H7 0.9300 .
C8 C9 1.391(10) .
C8 H8 0.9300 .
C9 C10 1.383(10) .
C9 H9 0.9300 .
C11 C12 1.524(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C17 1.378(10) .
C12 C13 1.379(10) .
C13 C14 1.392(10) .
C13 H13 0.9300 .
C14 C15 1.369(10) .
C14 H14 0.9300 .
C15 C16 1.394(10) .
C15 C18 1.511(9) .
C16 C17 1.387(10) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.387(9) .
C19 C24 1.396(9) .
C20 C21 1.372(12) .
C20 H20 0.9300 .
C21 C22 1.389(12) .
C21 H21 0.9300 .
C22 C23 1.393(10) .
C22 H22 0.9300 .
C23 C24 1.371(10) .
C23 H23 0.9300 .
C25 C26 1.443(9) .
C26 C27 1.376(10) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.501(9) .
C30 C31 1.381(9) .
C30 C35 1.385(8) .
C31 C32 1.396(9) .
C31 C37 1.514(9) .
C32 C33 1.383(9) .
C32 H32 0.9300 .
C33 C34 1.376(9) .
C33 H33 0.9300 .
C34 C35 1.392(9) .
C34 C36 1.490(9) .
C35 H35 0.9300 .
C36 C38 1.492(9) .
C38 C43 1.376(9) .
C38 C39 1.415(10) .
C39 C40 1.362(10) .
C39 H39 0.9300 .
C40 C41 1.402(9) .
C40 H40 0.9300 .
C41 C42 1.390(9) .
C41 C45 1.502(9) .
C42 C43 1.384(9) .
C42 C44 1.493(9) .
C43 H43 0.9300 .
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
O5 Cd1 O1 C29 -166.3(4) 2_776
O7 Cd1 O1 C29 -78.7(4) 2_777
N1 Cd1 O1 C29 92.3(4) .
O2 Cd1 O1 C29 3.0(4) .
N3 Cd1 O1 C29 112.6(12) .
O5 Cd1 O2 C29 14.2(5) 2_776
O7 Cd1 O2 C29 93.1(4) 2_777
N1 Cd1 O2 C29 -101.4(4) .
N3 Cd1 O2 C29 -171.5(4) .
O1 Cd1 O2 C29 -2.9(3) .
O5 Cd1 N1 C4 83.5(5) 2_776
O7 Cd1 N1 C4 -46.6(10) 2_777
O2 Cd1 N1 C4 -131.8(5) .
N3 Cd1 N1 C4 -4.0(5) .
O1 Cd1 N1 C4 172.5(5) .
O5 Cd1 N1 C10 -93.4(6) 2_776
O7 Cd1 N1 C10 136.5(8) 2_777
O2 Cd1 N1 C10 51.3(7) .
N3 Cd1 N1 C10 179.1(7) .
O1 Cd1 N1 C10 -4.4(7) .
O5 Cd1 N3 C1 83.2(8) 2_776
O7 Cd1 N3 C1 -4.7(8) 2_777
N1 Cd1 N3 C1 -174.9(8) .
O2 Cd1 N3 C1 -93.2(8) .
O1 Cd1 N3 C1 163.9(10) .
O5 Cd1 N3 C3 -98.3(5) 2_776
O7 Cd1 N3 C3 173.8(5) 2_777
N1 Cd1 N3 C3 3.6(5) .
O2 Cd1 N3 C3 85.3(6) .
O1 Cd1 N3 C3 -17.6(15) .
O4 Cd2 N5 C25 61.2(6) 2_675
O7 Cd2 N5 C25 -73.2(5) 2_676
O3 Cd2 N5 C25 128.4(5) .
O9 Cd2 N5 C25 -148.1(5) 2_676
N6 Cd2 N5 C25 -2.3(5) .
O4 Cd2 N5 C24 -105.8(6) 2_675
O7 Cd2 N5 C24 119.8(6) 2_676
O3 Cd2 N5 C24 -38.5(6) .
O9 Cd2 N5 C24 45.0(6) 2_676
N6 Cd2 N5 C24 -169.2(6) .
O4 Cd2 N6 C28 45.9(7) 2_675
O7 Cd2 N6 C28 -41.6(7) 2_676
O3 Cd2 N6 C28 120.6(6) .
N5 Cd2 N6 C28 -171.6(7) .
O9 Cd2 N6 C28 -109.4(7) 2_676
O4 Cd2 N6 C26 -148.4(5) 2_675
O7 Cd2 N6 C26 124.1(4) 2_676
O3 Cd2 N6 C26 -73.7(5) .
N5 Cd2 N6 C26 -5.9(4) .
O9 Cd2 N6 C26 56.3(6) 2_676
C3 N3 C1 S1 1.3(9) .
Cd1 N3 C1 S1 179.9(4) .
C2 S1 C1 N3 -0.9(7) .
C1 S1 C2 C3 0.1(7) .
S1 C2 C3 N3 0.6(9) .
S1 C2 C3 C4 -176.1(6) .
C1 N3 C3 C2 -1.3(10) .
Cd1 N3 C3 C2 179.9(5) .
C1 N3 C3 C4 176.0(7) .
Cd1 N3 C3 C4 -2.8(8) .
C10 N1 C4 N2 1.0(7) .
Cd1 N1 C4 N2 -176.8(4) .
C10 N1 C4 C3 -178.0(6) .
Cd1 N1 C4 C3 4.2(8) .
C5 N2 C4 N1 -1.6(7) .
C11 N2 C4 N1 178.6(6) .
C5 N2 C4 C3 177.3(6) .
C11 N2 C4 C3 -2.5(11) .
C2 C3 C4 N1 175.9(8) .
N3 C3 C4 N1 -0.9(9) .
C2 C3 C4 N2 -2.9(12) .
N3 C3 C4 N2 -179.7(6) .
C4 N2 C5 C6 -179.2(7) .
C11 N2 C5 C6 0.5(12) .
C4 N2 C5 C10 1.5(7) .
C11 N2 C5 C10 -178.7(6) .
N2 C5 C6 C7 -179.5(7) .
C10 C5 C6 C7 -0.4(11) .
C5 C6 C7 C8 -1.3(12) .
C6 C7 C8 C9 1.7(12) .
C7 C8 C9 C10 -0.5(11) .
C4 N1 C10 C9 177.8(7) .
Cd1 N1 C10 C9 -5.1(11) .
C4 N1 C10 C5 0.0(7) .
Cd1 N1 C10 C5 177.1(5) .
C8 C9 C10 N1 -178.8(7) .
C8 C9 C10 C5 -1.3(10) .
N2 C5 C10 N1 -1.0(7) .
C6 C5 C10 N1 179.7(6) .
N2 C5 C10 C9 -178.9(6) .
C6 C5 C10 C9 1.7(11) .
C4 N2 C11 C12 -80.4(9) .
C5 N2 C11 C12 99.9(8) .
N2 C11 C12 C17 -30.6(10) .
N2 C11 C12 C13 151.0(7) .
C17 C12 C13 C14 -2.2(11) .
C11 C12 C13 C14 176.2(7) .
C12 C13 C14 C15 1.5(12) .
C13 C14 C15 C16 -0.1(11) .
C13 C14 C15 C18 178.8(7) .
C14 C15 C16 C17 -0.4(12) .
C18 C15 C16 C17 -179.4(7) .
C13 C12 C17 C16 1.7(12) .
C11 C12 C17 C16 -176.7(7) .
C15 C16 C17 C12 -0.4(13) .
C25 N4 C18 C15 92.1(8) .
C19 N4 C18 C15 -95.6(8) .
C16 C15 C18 N4 -162.6(6) .
C14 C15 C18 N4 18.4(10) .
C25 N4 C19 C20 179.0(8) .
C18 N4 C19 C20 5.2(12) .
C25 N4 C19 C24 -0.4(7) .
C18 N4 C19 C24 -174.2(6) .
N4 C19 C20 C21 178.6(8) .
C24 C19 C20 C21 -2.1(12) .
C19 C20 C21 C22 0.8(13) .
C20 C21 C22 C23 0.1(14) .
C21 C22 C23 C24 0.3(12) .
C22 C23 C24 C19 -1.6(11) .
C22 C23 C24 N5 -179.0(7) .
N4 C19 C24 C23 -178.0(6) .
C20 C19 C24 C23 2.6(11) .
N4 C19 C24 N5 0.0(8) .
C20 C19 C24 N5 -179.5(7) .
C25 N5 C24 C23 178.1(7) .
Cd2 N5 C24 C23 -13.8(11) .
C25 N5 C24 C19 0.4(7) .
Cd2 N5 C24 C19 168.5(5) .
C24 N5 C25 N4 -0.7(7) .
Cd2 N5 C25 N4 -171.2(4) .
C24 N5 C25 C26 -179.3(6) .
Cd2 N5 C25 C26 10.2(8) .
C19 N4 C25 N5 0.7(8) .
C18 N4 C25 N5 174.2(6) .
C19 N4 C25 C26 179.2(6) .
C18 N4 C25 C26 -7.4(11) .
C28 N6 C26 C27 1.9(9) .
Cd2 N6 C26 C27 -166.5(5) .
C28 N6 C26 C25 -178.7(6) .
Cd2 N6 C26 C25 12.8(7) .
N5 C25 C26 C27 163.7(7) .
N4 C25 C26 C27 -14.7(12) .
N5 C25 C26 N6 -15.6(9) .
N4 C25 C26 N6 166.1(6) .
N6 C26 C27 S2 -2.3(8) .
C25 C26 C27 S2 178.5(6) .
C28 S2 C27 C26 1.6(6) .
C26 N6 C28 S2 -0.6(8) .
Cd2 N6 C28 S2 165.5(3) .
C27 S2 C28 N6 -0.6(6) .
Cd1 O1 C29 O2 -5.3(6) .
Cd1 O1 C29 C30 172.4(5) .
Cd1 O2 C29 O1 5.4(6) .
Cd1 O2 C29 C30 -172.3(5) .
O1 C29 C30 C31 11.3(9) .
O2 C29 C30 C31 -170.9(6) .
O1 C29 C30 C35 -165.4(6) .
O2 C29 C30 C35 12.3(9) .
C35 C30 C31 C32 0.9(9) .
C29 C30 C31 C32 -175.7(6) .
C35 C30 C31 C37 -179.0(6) .
C29 C30 C31 C37 4.4(9) .
C30 C31 C32 C33 -0.4(10) .
C37 C31 C32 C33 179.5(6) .
C31 C32 C33 C34 -0.6(11) .
C32 C33 C34 C35 1.0(11) .
C32 C33 C34 C36 177.3(7) .
C31 C30 C35 C34 -0.5(9) .
C29 C30 C35 C34 176.3(6) .
C33 C34 C35 C30 -0.5(10) .
C36 C34 C35 C30 -176.9(6) .
C33 C34 C36 O6 -160.4(8) .
C35 C34 C36 O6 15.9(11) .
C33 C34 C36 C38 16.6(10) .
C35 C34 C36 C38 -167.1(6) .
Cd1 O5 C37 O4 -20.2(13) 2_776
Cd1 O5 C37 C31 165.4(5) 2_776
Cd2 O4 C37 O5 -9.6(13) 2_675
Cd2 O4 C37 C31 164.6(5) 2_675
C30 C31 C37 O5 -109.4(8) .
C32 C31 C37 O5 70.7(8) .
C30 C31 C37 O4 75.5(8) .
C32 C31 C37 O4 -104.4(7) .
O6 C36 C38 C43 47.4(11) .
C34 C36 C38 C43 -129.6(7) .
O6 C36 C38 C39 -132.7(8) .
C34 C36 C38 C39 50.2(10) .
C43 C38 C39 C40 -1.7(11) .
C36 C38 C39 C40 178.5(7) .
C38 C39 C40 C41 2.0(11) .
C39 C40 C41 C42 1.1(11) .
C39 C40 C41 C45 -178.2(7) .
C40 C41 C42 C43 -4.5(10) .
C45 C41 C42 C43 174.8(6) .
C40 C41 C42 C44 174.0(6) .
C45 C41 C42 C44 -6.7(10) .
C39 C38 C43 C42 -1.8(10) .
C36 C38 C43 C42 178.1(6) .
C41 C42 C43 C38 4.9(10) .
C44 C42 C43 C38 -173.7(6) .
Cd1 O7 C44 O8 -22.1(9) 2_777
Cd2 O7 C44 O8 148.1(6) 2_676
Cd1 O7 C44 C42 155.2(5) 2_777
Cd2 O7 C44 C42 -34.6(8) 2_676
C41 C42 C44 O8 -89.3(8) .
C43 C42 C44 O8 89.2(9) .
C41 C42 C44 O7 93.2(8) .
C43 C42 C44 O7 -88.2(8) .
Cd2 O9 C45 O10 173.8(6) 2_676
Cd2 O9 C45 C41 -8.4(9) 2_676
C42 C41 C45 O10 126.5(8) .
C40 C41 C45 O10 -54.3(10) .
C42 C41 C45 O9 -51.5(9) .
C40 C41 C45 O9 127.8(7) .
