#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:22:23 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180502 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/71/7217156.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_7217156
loop_
_publ_author_name
'Yang, Dan'
'Zhou, Hu'
'Yuan, Ai-Hua'
'Li, Yi-Zhi'
_publ_section_title
;
 Sandwich-like octacyanometalate-based cadmium assemblies with the
 4,4′-dipyridyl sulfide ligand
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8344
_journal_paper_doi               10.1039/C4CE00965G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C66 H48 Cd3 N26 O4 S5 W2, 2(C2 H3 N), 4(H2 O)'
_chemical_formula_sum            'C70 H62 Cd3 N28 O8 S5 W2'
_chemical_formula_weight         2288.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.334(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.4736(12)
_cell_length_b                   12.0047(10)
_cell_length_c                   19.0031(16)
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.21
_cell_volume                     8503.6(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42239
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    3.624
_exptl_absorpt_correction_T_max  0.5615
_exptl_absorpt_correction_T_min  0.4767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.08P)²+1.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                8925
_reflns_number_total             9722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00965g2.cif
_cod_data_source_block           1(yd064)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7217156--7217159.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7217156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.08549(11) -0.0928(4) 0.0809(3) 0.0342(10) Uani 1 1 d .
C2 C 0.13309(13) -0.0045(4) 0.1865(3) 0.0336(9) Uani 1 1 d .
C3 C 0.18689(11) -0.1273(3) 0.1835(2) 0.0288(9) Uani 1 1 d .
C4 C 0.14978(12) -0.2046(4) 0.2703(2) 0.0296(8) Uani 1 1 d .
C5 C 0.16243(15) -0.3250(4) 0.1654(3) 0.0403(12) Uani 1 1 d .
C6 C 0.09684(14) -0.3110(4) 0.1017(3) 0.0392(11) Uani 1 1 d .
C7 C 0.08652(13) -0.1768(4) 0.2062(3) 0.0324(10) Uani 1 1 d .
C8 C 0.14504(11) -0.1665(4) 0.0543(2) 0.0260(8) Uani 1 1 d .
C9 C 0.12312(17) 0.4509(4) 0.2463(3) 0.0436(12) Uani 1 1 d .
H9A H 0.1263 0.4712 0.2010 0.052 Uiso 1 1 calc R
C10 C 0.10320(13) 0.5194(4) 0.2804(3) 0.0346(10) Uani 1 1 d .
H10A H 0.0927 0.5841 0.2578 0.041 Uiso 1 1 calc R
C11 C 0.09901(12) 0.4906(4) 0.3486(3) 0.0323(9) Uani 1 1 d .
C12 C 0.11405(12) 0.3925(4) 0.3811(3) 0.0309(9) Uani 1 1 d .
H12A H 0.1110 0.3725 0.4265 0.037 Uiso 1 1 calc R
C13 C 0.13371(13) 0.3238(4) 0.3459(2) 0.0294(9) Uani 1 1 d .
H13A H 0.1437 0.2582 0.3680 0.035 Uiso 1 1 calc R
C14 C 0.15531(11) 0.6422(4) 0.5576(3) 0.0315(9) Uani 1 1 d .
H14A H 0.1802 0.6349 0.5702 0.038 Uiso 1 1 calc R
C15 C 0.13590(13) 0.6056(4) 0.4905(3) 0.0338(10) Uani 1 1 d .
H15A H 0.1477 0.5740 0.4582 0.041 Uiso 1 1 calc R
C16 C 0.09855(12) 0.6160(4) 0.4710(2) 0.0316(9) Uani 1 1 d .
C17 C 0.08128(13) 0.6643(4) 0.5204(3) 0.0294(9) Uani 1 1 d .
H17A H 0.0564 0.6713 0.5084 0.035 Uiso 1 1 calc R
C18 C 0.10145(13) 0.7018(4) 0.5875(3) 0.0341(10) Uani 1 1 d .
H18A H 0.0900 0.7352 0.6199 0.041 Uiso 1 1 calc R
C19 C 0.24815(13) 0.1742(3) 0.1719(2) 0.0287(9) Uani 1 1 d .
H19A H 0.2593 0.2176 0.2116 0.034 Uiso 1 1 calc R
C20 C 0.26827(11) 0.1191(4) 0.1319(2) 0.0287(8) Uani 1 1 d .
H20A H 0.2931 0.1247 0.1454 0.034 Uiso 1 1 calc R
C21 C 0.25203(13) 0.0558(4) 0.0721(2) 0.0336(10) Uani 1 1 d .
C22 C 0.21471(12) 0.0443(4) 0.0511(2) 0.0273(8) Uani 1 1 d .
H22A H 0.2038 0.0005 0.0114 0.033 Uiso 1 1 calc R
C23 C 0.19432(12) 0.1004(4) 0.0912(2) 0.0293(8) Uani 1 1 d .
H23A H 0.1694 0.0952 0.0772 0.035 Uiso 1 1 calc R
C24 C 0.20495(12) -0.0561(4) -0.1611(3) 0.0325(9) Uani 1 1 d .
H24A H 0.1875 -0.0141 -0.1928 0.039 Uiso 1 1 calc R
C25 C 0.22638(13) -0.0069(4) -0.0997(2) 0.0302(9) Uani 1 1 d .
H25A H 0.2228 0.0670 -0.0885 0.036 Uiso 1 1 calc R
C26 C 0.25351(13) -0.0705(4) -0.0547(2) 0.0324(9) Uani 1 1 d .
C27 C 0.25887(13) -0.1817(4) -0.0675(3) 0.0373(12) Uani 1 1 d .
H27A H 0.2770 -0.2221 -0.0365 0.045 Uiso 1 1 calc R
C28 C 0.23612(13) -0.2323(4) -0.1288(3) 0.0332(10) Uani 1 1 d .
H28A H 0.2387 -0.3074 -0.1382 0.040 Uiso 1 1 calc R
C29 C 0.02999(15) 0.1406(5) 0.1465(3) 0.0432(12) Uani 1 1 d .
H29A H 0.0462 0.0820 0.1579 0.052 Uiso 1 1 calc R
C30 C 0.02836(14) 0.2198(5) 0.1986(3) 0.0426(12) Uani 1 1 d .
H30A H 0.0431 0.2133 0.2453 0.051 Uiso 1 1 calc R
C31 C 0.00486(16) 0.3088(4) 0.1815(3) 0.0439(13) Uani 1 1 d .
C32 C -0.01716(15) 0.3203(5) 0.1115(3) 0.0415(12) Uani 1 1 d .
H32A H -0.0327 0.3805 0.0997 0.050 Uiso 1 1 calc R
C33 C -0.01542(15) 0.2394(5) 0.0593(3) 0.0414(11) Uani 1 1 d .
H33A H -0.0296 0.2466 0.0122 0.050 Uiso 1 1 calc R
C34 C 0.10515(15) -0.0782(5) 0.4167(3) 0.0447(12) Uani 1 1 d .
H34A H 0.1216 -0.0483 0.4588 0.067 Uiso 1 1 calc R
H34B H 0.1182 -0.1180 0.3877 0.067 Uiso 1 1 calc R
H34C H 0.0888 -0.1281 0.4316 0.067 Uiso 1 1 calc R
C35 C 0.08538(17) 0.0110(5) 0.3748(3) 0.0500(14) Uani 1 1 d .
Cd1 Cd 0.173646(8) 0.24836(2) 0.218929(15) 0.02294(8) Uani 1 1 d .
Cd2 Cd 0.0000 0.0000 0.0000 0.02628(10) Uani 1 2 d S
N1 N 0.06038(10) -0.0501(3) 0.0437(2) 0.0319(8) Uani 1 1 d .
N2 N 0.13526(11) 0.0897(3) 0.2002(2) 0.0325(8) Uani 1 1 d .
N3 N 0.21631(10) -0.1040(3) 0.2034(2) 0.0315(8) Uani 1 1 d .
N4 N 0.16160(10) -0.2118(3) 0.3335(2) 0.0314(8) Uani 1 1 d .
N5 N 0.17952(12) -0.4028(3) 0.1688(3) 0.0380(9) Uani 1 1 d .
N6 N 0.07662(12) -0.3809(3) 0.0733(2) 0.0406(10) Uani 1 1 d .
N7 N 0.06217(11) -0.1827(3) 0.2349(2) 0.0322(9) Uani 1 1 d .
N8 N 0.15470(12) -0.1634(3) -0.0010(2) 0.0333(8) Uani 1 1 d .
N9 N 0.13835(11) 0.3529(3) 0.2785(2) 0.0282(7) Uani 1 1 d .
N10 N 0.13817(10) 0.6896(3) 0.60624(19) 0.0233(7) Uani 1 1 d .
N11 N 0.21044(12) 0.1638(3) 0.1518(2) 0.0294(8) Uani 1 1 d .
N12 N 0.20936(10) -0.1682(3) -0.1757(2) 0.0249(7) Uani 1 1 d .
N13 N 0.00745(11) 0.1484(4) 0.0775(2) 0.0370(9) Uani 1 1 d .
N14 N 0.06950(14) 0.0837(4) 0.3440(3) 0.0486(11) Uani 1 1 d .
O1W O 0.21140(8) 0.4002(2) 0.22610(18) 0.0287(6) Uani 1 1 d .
H1W1 H 0.2020 0.4494 0.1861 0.043 Uiso 1 1 d R
H1W2 H 0.2348 0.3750 0.2241 0.043 Uiso 1 1 d R
O2W O -0.01059(8) -0.1180(3) 0.08952(17) 0.0304(6) Uani 1 1 d .
H2W4 H -0.0149 -0.1921 0.0702 0.046 Uiso 1 1 d R
H2W6 H 0.0100 -0.1185 0.1302 0.046 Uiso 1 1 d R
O3W O 1.0000 0.6974(5) 0.2500 0.0388(11) Uani 1 2 d S
H3WA H 0.9825 0.7220 0.2172 0.058 Uiso 0.50 1 d PR
H3WB H 0.9935 0.6890 0.2893 0.058 Uiso 0.50 1 d PR
O4W O 0.00538(10) 0.6627(3) 0.1026(2) 0.0399(8) Uani 1 1 d .
H4WB H 0.0269 0.6458 0.1029 0.060 Uiso 1 1 d R
H4WC H -0.0085 0.6099 0.0835 0.060 Uiso 1 1 d R
O5W O 1.0000 0.9666(4) 0.2500 0.0406(12) Uani 1 2 d S
H5WB H 0.9805 0.9645 0.2633 0.061 Uiso 0.50 1 d PR
H5WC H 1.0176 0.9645 0.2872 0.061 Uiso 0.50 1 d PR
S1 S 0.07113(3) 0.57818(12) 0.38640(7) 0.0390(3) Uani 1 1 d .
S2 S 0.28164(3) -0.01327(10) 0.02750(7) 0.0345(2) Uani 1 1 d .
S3 S 0.0000 0.40766(16) 0.2500 0.0429(4) Uani 1 2 d S
W1 W 0.130366(4) -0.176153(12) 0.155137(9) 0.02269(7) 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'
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'
W W -0.8490 6.8722 '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
N1 C1 W1 176.3(4) . .
N2 C2 W1 176.4(4) . .
N3 C3 W1 175.0(4) . .
N4 C4 W1 174.7(4) . .
N5 C5 W1 177.9(6) . .
N6 C6 W1 175.6(5) . .
N7 C7 W1 176.8(4) . .
N8 C8 W1 177.1(4) . .
N9 C9 C10 121.1(5) . .
N9 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C11 C10 C9 119.6(4) . .
C11 C10 H10A 120.2 . .
C9 C10 H10A 120.2 . .
C10 C11 C12 119.7(4) . .
C10 C11 S1 116.8(4) . .
C12 C11 S1 123.3(4) . .
C11 C12 C13 120.2(4) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
N9 C13 C12 120.3(4) . .
N9 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C15 C14 N10 120.6(4) . .
C15 C14 H14A 119.7 . .
N10 C14 H14A 119.7 . .
C14 C15 C16 120.1(4) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C15 C16 C17 119.1(4) . .
C15 C16 S1 124.5(4) . .
C17 C16 S1 116.4(3) . .
C18 C17 C16 119.8(4) . .
C18 C17 H17A 120.1 . .
C16 C17 H17A 120.1 . .
N10 C18 C17 120.4(4) . .
N10 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C20 C19 N11 119.2(4) . .
C20 C19 H19A 120.4 . .
N11 C19 H19A 120.4 . .
C21 C20 C19 121.0(4) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C20 C21 C22 120.8(4) . .
C20 C21 S2 115.8(4) . .
C22 C21 S2 123.4(3) . .
C23 C22 C21 118.2(4) . .
C23 C22 H22A 120.9 . .
C21 C22 H22A 120.9 . .
N11 C23 C22 121.4(4) . .
N11 C23 H23A 119.3 . .
C22 C23 H23A 119.3 . .
C25 C24 N12 120.2(4) . .
C25 C24 H24A 119.9 . .
N12 C24 H24A 119.9 . .
C24 C25 C26 118.7(4) . .
C24 C25 H25A 120.6 . .
C26 C25 H25A 120.6 . .
C27 C26 C25 122.7(4) . .
C27 C26 S2 115.9(4) . .
C25 C26 S2 121.2(3) . .
C26 C27 C28 118.2(4) . .
C26 C27 H27A 120.9 . .
C28 C27 H27A 120.9 . .
C27 C28 N12 119.6(4) . .
C27 C28 H28A 120.2 . .
N12 C28 H28A 120.2 . .
N13 C29 C30 120.1(5) . .
N13 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C31 C30 C29 120.2(5) . .
C31 C30 H30A 119.9 . .
C29 C30 H30A 119.9 . .
C30 C31 C32 120.5(5) . .
C30 C31 S3 121.0(4) . .
C32 C31 S3 118.4(4) . .
C31 C32 C33 118.8(5) . .
C31 C32 H32A 120.6 . .
C33 C32 H32A 120.6 . .
N13 C33 C32 120.3(5) . .
N13 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N14 C35 C34 177.3(7) . .
O1W Cd1 N9 88.85(12) . .
O1W Cd1 N12 92.67(12) . 6_556
N9 Cd1 N12 95.44(13) . 6_556
O1W Cd1 N11 85.35(12) . .
N9 Cd1 N11 172.88(13) . .
N12 Cd1 N11 88.97(13) 6_556 .
O1W Cd1 N10 91.06(12) . 6_565
N9 Cd1 N10 89.72(13) . 6_565
N12 Cd1 N10 173.69(11) 6_556 6_565
N11 Cd1 N10 86.26(13) . 6_565
O1W Cd1 N2 174.66(13) . .
N9 Cd1 N2 95.08(14) . .
N12 Cd1 N2 90.57(13) 6_556 .
N11 Cd1 N2 90.46(14) . .
N10 Cd1 N2 85.35(13) 6_565 .
N13 Cd2 N13 180.00 5 .
N13 Cd2 O2W 91.16(14) 5 5
N13 Cd2 O2W 88.84(14) . 5
N13 Cd2 O2W 88.84(14) 5 .
N13 Cd2 O2W 91.16(14) . .
O2W Cd2 O2W 180.00 5 .
N13 Cd2 N1 89.06(14) 5 .
N13 Cd2 N1 90.94(14) . .
O2W Cd2 N1 94.47(12) 5 .
O2W Cd2 N1 85.54(12) . .
N13 Cd2 N1 90.94(14) 5 5
N13 Cd2 N1 89.06(14) . 5
O2W Cd2 N1 85.54(12) 5 5
O2W Cd2 N1 94.46(12) . 5
N1 Cd2 N1 180.00 . 5
C1 N1 Cd2 158.2(4) . .
C2 N2 Cd1 145.2(4) . .
C13 N9 C9 119.1(4) . .
C13 N9 Cd1 122.5(3) . .
C9 N9 Cd1 118.3(3) . .
C18 N10 C14 120.0(4) . .
C18 N10 Cd1 121.8(3) . 6_566
C14 N10 Cd1 118.2(3) . 6_566
C23 N11 C19 119.3(4) . .
C23 N11 Cd1 118.6(3) . .
C19 N11 Cd1 122.0(3) . .
C24 N12 C28 120.5(4) . .
C24 N12 Cd1 119.6(3) . 6
C28 N12 Cd1 119.9(3) . 6
C29 N13 C33 119.9(5) . .
C29 N13 Cd2 120.5(3) . .
C33 N13 Cd2 118.7(3) . .
Cd1 O1W H1W1 109.4 . .
Cd1 O1W H1W2 109.4 . .
H1W1 O1W H1W2 109.5 . .
Cd2 O2W H2W4 109.3 . .
Cd2 O2W H2W6 109.4 . .
H2W4 O2W H2W6 109.5 . .
H3WA O3W H3WB 109.5 . .
H4WB O4W H4WC 109.5 . .
H5WB O5W H5WC 109.5 . .
C16 S1 C11 103.8(2) . .
C21 S2 C26 105.8(2) . .
C31 S3 C31 97.8(4) . 2
C8 W1 C2 101.06(17) . .
C8 W1 C7 145.13(17) . .
C2 W1 C7 82.38(18) . .
C8 W1 C5 81.6(2) . .
C2 W1 C5 141.9(2) . .
C7 W1 C5 117.0(2) . .
C8 W1 C4 144.96(16) . .
C2 W1 C4 83.65(18) . .
C7 W1 C4 69.75(17) . .
C5 W1 C4 74.3(2) . .
C8 W1 C6 83.0(2) . .
C2 W1 C6 146.58(19) . .
C7 W1 C6 76.4(2) . .
C5 W1 C6 71.5(2) . .
C4 W1 C6 112.0(2) . .
C8 W1 C1 74.77(18) . .
C2 W1 C1 73.42(18) . .
C7 W1 C1 73.08(18) . .
C5 W1 C1 141.5(2) . .
C4 W1 C1 138.38(19) . .
C6 W1 C1 75.84(18) . .
C8 W1 C3 74.83(17) . .
C2 W1 C3 72.29(17) . .
C7 W1 C3 137.31(18) . .
C5 W1 C3 71.81(19) . .
C4 W1 C3 73.69(18) . .
C6 W1 C3 139.34(18) . .
C1 W1 C3 127.97(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.165(6) .
C1 W1 2.183(4) .
C2 N2 1.159(6) .
C2 W1 2.141(5) .
C3 N3 1.136(6) .
C3 W1 2.187(4) .
C4 N4 1.177(6) .
C4 W1 2.158(4) .
C5 N5 1.135(6) .
C5 W1 2.152(5) .
C6 N6 1.180(6) .
C6 W1 2.160(5) .
C7 N7 1.198(7) .
C7 W1 2.144(5) .
C8 N8 1.199(6) .
C8 W1 2.131(5) .
C9 N9 1.387(6) .
C9 C10 1.389(7) .
C9 H9A 0.9300 .
C10 C11 1.388(7) .
C10 H10A 0.9300 .
C11 C12 1.388(7) .
C11 S1 1.776(4) .
C12 C13 1.397(6) .
C12 H12A 0.9300 .
C13 N9 1.382(5) .
C13 H13A 0.9300 .
C14 C15 1.380(6) .
C14 N10 1.384(6) .
C14 H14A 0.9300 .
C15 C16 1.398(6) .
C15 H15A 0.9300 .
C16 C17 1.403(6) .
C16 S1 1.751(4) .
C17 C18 1.393(7) .
C17 H17A 0.9300 .
C18 N10 1.376(6) .
C18 H18A 0.9300 .
C19 C20 1.381(6) .
C19 N11 1.411(6) .
C19 H19A 0.9300 .
C20 C21 1.381(6) .
C20 H20A 0.9300 .
C21 C22 1.399(6) .
C21 S2 1.784(5) .
C22 C23 1.395(6) .
C22 H22A 0.9300 .
C23 N11 1.392(5) .
C23 H23A 0.9300 .
C24 C25 1.383(6) .
C24 N12 1.393(6) .
C24 H24A 0.9300 .
C25 C26 1.400(7) .
C25 H25A 0.9300 .
C26 C27 1.382(6) .
C26 S2 1.802(4) .
C27 C28 1.409(6) .
C27 H27A 0.9300 .
C28 N12 1.411(6) .
C28 H28A 0.9300 .
C29 N13 1.385(7) .
C29 C30 1.386(8) .
C29 H29A 0.9300 .
C30 C31 1.385(7) .
C30 H30A 0.9300 .
C31 C32 1.396(7) .
C31 S3 1.806(6) .
C32 C33 1.401(8) .
C32 H32A 0.9300 .
C33 N13 1.392(7) .
C33 H33A 0.9300 .
C34 C35 1.434(7) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 N14 1.141(7) .
Cd1 O1W 2.314(3) .
Cd1 N9 2.337(4) .
Cd1 N12 2.337(4) 6_556
Cd1 N11 2.357(4) .
Cd1 N10 2.357(4) 6_565
Cd1 N2 2.382(4) .
Cd2 N13 2.284(4) 5
Cd2 N13 2.284(4) .
Cd2 O2W 2.326(3) 5
Cd2 O2W 2.326(3) .
Cd2 N1 2.343(4) .
Cd2 N1 2.344(4) 5
N10 Cd1 2.357(4) 6_566
N12 Cd1 2.338(4) 6
O1W H1W1 0.9600 .
O1W H1W2 0.9600 .
O2W H2W4 0.9600 .
O2W H2W6 0.9600 .
O3W H3WA 0.8500 .
O3W H3WB 0.8500 .
O4W H4WB 0.8500 .
O4W H4WC 0.8500 .
O5W H5WB 0.8501 .
O5W H5WC 0.8499 .
S3 C31 1.806(6) 2
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
_geom_torsion_site_symmetry_4
N9 C9 C10 C11 1.3(8) . .
C9 C10 C11 C12 -1.5(7) . .
C9 C10 C11 S1 -176.6(4) . .
C10 C11 C12 C13 0.9(7) . .
S1 C11 C12 C13 175.6(4) . .
C11 C12 C13 N9 0.0(7) . .
N10 C14 C15 C16 -0.1(8) . .
C14 C15 C16 C17 0.2(8) . .
C14 C15 C16 S1 177.3(4) . .
C15 C16 C17 C18 0.5(7) . .
S1 C16 C17 C18 -176.8(4) . .
C16 C17 C18 N10 -1.3(7) . .
N11 C19 C20 C21 1.1(7) . .
C19 C20 C21 C22 -1.0(7) . .
C19 C20 C21 S2 -178.3(4) . .
C20 C21 C22 C23 1.3(7) . .
S2 C21 C22 C23 178.4(4) . .
C21 C22 C23 N11 -1.7(7) . .
N12 C24 C25 C26 3.0(7) . .
C24 C25 C26 C27 -2.7(7) . .
C24 C25 C26 S2 -178.2(4) . .
C25 C26 C27 C28 0.5(8) . .
S2 C26 C27 C28 176.3(4) . .
C26 C27 C28 N12 1.4(8) . .
N13 C29 C30 C31 -1.6(9) . .
C29 C30 C31 C32 -0.7(10) . .
C29 C30 C31 S3 175.6(5) . .
C30 C31 C32 C33 0.9(10) . .
S3 C31 C32 C33 -175.5(5) . .
C31 C32 C33 N13 1.1(9) . .
N13 Cd2 N1 C1 -92.5(10) 5 .
N13 Cd2 N1 C1 87.5(10) . .
O2W Cd2 N1 C1 176.4(10) 5 .
O2W Cd2 N1 C1 -3.6(10) . .
N9 Cd1 N2 C2 -162.6(6) . .
N12 Cd1 N2 C2 -67.1(6) 6_556 .
N11 Cd1 N2 C2 21.9(6) . .
N10 Cd1 N2 C2 108.1(6) 6_565 .
C12 C13 N9 C9 -0.2(7) . .
C12 C13 N9 Cd1 176.3(3) . .
C10 C9 N9 C13 -0.4(8) . .
C10 C9 N9 Cd1 -177.1(4) . .
O1W Cd1 N9 C13 -116.7(4) . .
N12 Cd1 N9 C13 -24.1(4) 6_556 .
N10 Cd1 N9 C13 152.3(4) 6_565 .
N2 Cd1 N9 C13 67.0(4) . .
O1W Cd1 N9 C9 59.8(4) . .
N12 Cd1 N9 C9 152.4(4) 6_556 .
N10 Cd1 N9 C9 -31.2(4) 6_565 .
N2 Cd1 N9 C9 -116.5(4) . .
C17 C18 N10 C14 1.5(7) . .
C17 C18 N10 Cd1 179.9(3) . 6_566
C15 C14 N10 C18 -0.8(7) . .
C15 C14 N10 Cd1 -179.2(4) . 6_566
C22 C23 N11 C19 1.8(6) . .
C22 C23 N11 Cd1 -177.2(3) . .
C20 C19 N11 C23 -1.4(6) . .
C20 C19 N11 Cd1 177.6(3) . .
O1W Cd1 N11 C23 -139.3(3) . .
N12 Cd1 N11 C23 127.9(3) 6_556 .
N10 Cd1 N11 C23 -47.9(3) 6_565 .
N2 Cd1 N11 C23 37.4(3) . .
O1W Cd1 N11 C19 41.7(3) . .
N12 Cd1 N11 C19 -51.1(3) 6_556 .
N10 Cd1 N11 C19 133.1(3) 6_565 .
N2 Cd1 N11 C19 -141.6(3) . .
C25 C24 N12 C28 -1.2(7) . .
C25 C24 N12 Cd1 -178.7(3) . 6
C27 C28 N12 C24 -1.0(7) . .
C27 C28 N12 Cd1 176.4(4) . 6
C30 C29 N13 C33 3.7(9) . .
C30 C29 N13 Cd2 -165.4(5) . .
C32 C33 N13 C29 -3.4(8) . .
C32 C33 N13 Cd2 165.8(4) . .
O2W Cd2 N13 C29 -130.7(4) 5 .
O2W Cd2 N13 C29 49.3(4) . .
N1 Cd2 N13 C29 -36.3(4) . .
N1 Cd2 N13 C29 143.7(4) 5 .
O2W Cd2 N13 C33 60.1(4) 5 .
O2W Cd2 N13 C33 -119.9(4) . .
N1 Cd2 N13 C33 154.6(4) . .
N1 Cd2 N13 C33 -25.4(4) 5 .
C15 C16 S1 C11 17.2(5) . .
C17 C16 S1 C11 -165.7(4) . .
C10 C11 S1 C16 -125.4(4) . .
C12 C11 S1 C16 59.7(5) . .
C20 C21 S2 C26 -171.5(4) . .
C22 C21 S2 C26 11.2(5) . .
C27 C26 S2 C21 -129.9(4) . .
C25 C26 S2 C21 46.0(4) . .
C30 C31 S3 C31 -48.0(4) . 2
C32 C31 S3 C31 128.4(6) . 2
