#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:20:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179447 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/44/4334444.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_4334444
loop_
_publ_author_name
'Hirotaka Honda'
'Takeshi Matsumoto'
'Misaki Sakamoto'
'Atsushi Kobayashi'
'Ho-Chol Chang'
'Masako Kato'
_publ_contact_author_email       chang@sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-3447
_publ_contact_author_name        'Ho-Chol Chang'
_publ_contact_author_phone       +81-11-706-3479
_publ_section_title
;
 Integration of Alkyl-Substituted Bipyridyl Benzenedithiolato Platinum(II)
 Complexes with Cadmium(II) Ion via Selective Dative Bond Formation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4324
_journal_page_last               4334
_journal_paper_doi               10.1021/ic302352k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C126 H194 Cd Cl2 N6 O9 Pt3 S6'
_chemical_formula_sum            'C126 H194 Cd Cl2 N6 O9 Pt3 S6'
_chemical_formula_weight         2897.90
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   17.1836(9)
_cell_length_b                   17.1836(9)
_cell_length_c                   83.273(6)
_cell_measurement_reflns_used    8380
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.02
_cell_volume                     21294(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      213
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.730
_diffrn_measured_fraction_theta_max 0.730
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -108
_diffrn_reflns_number            15609
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.260
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       prism
_exptl_crystal_F_000             8856.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.910
_refine_diff_density_min         -1.950
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8046
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1857P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2754
_reflns_number_gt                5319
_reflns_number_total             8046
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic302352k_si_002_1.cif
_cod_data_source_block           complex4
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               4334444
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3-X,1/3-Y,1/3-Z
11 2/3+Y,1/3-X+Y,1/3-Z
12 2/3+X-Y,1/3+X,1/3-Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3-X,2/3-Y,2/3-Z
17 1/3+Y,2/3-X+Y,2/3-Z
18 1/3+X-Y,2/3+X,2/3-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
Pt1 Pt 0.11694(3) 0.52467(3) -0.001263(4) 0.0659(3) Uani 1.0 18 d .
Cd1 Cd 0.3333 0.6667 -0.010056(14) 0.0775(5) Uani 1.0 6 d .
Cl1 Cl 0.3333 0.6667 0.06117(9) 0.136(3) Uani 1.0 6 d .
Cl2 Cl 0.0333(11) 0.8614(11) 0.0206(2) 0.135(6) Uani 0.3330 18 d .
S1 S 0.1794(2) 0.6341(2) -0.01997(3) 0.0735(8) Uani 1.0 18 d .
S2 S 0.0996(2) 0.4228(2) -0.02003(3) 0.0771(8) Uani 1.0 18 d .
O1 O 0.3333 0.6667 0.01743(14) 0.087(4) Uani 1.0 6 d .
O2 O 0.325(2) 0.7246(19) 0.0489(4) 0.200(10) Uiso 0.6667 18 d .
O3 O 0.2512(17) 0.5947(17) 0.0674(3) 0.169(8) Uiso 0.6667 18 d .
O4 O 0.078(2) 0.852(2) 0.0098(4) 0.090(9) Uiso 0.3333 18 d .
O5 O -0.010(4) 0.818(4) 0.0333(6) 0.129(16) Uiso 0.3333 18 d .
O6 O 0.008(5) 0.855(5) 0.0351(8) 0.17(3) Uiso 0.3330 18 d .
O7 O 0.0862(15) 0.8545(15) 0.0037(3) 0.063(6) Uiso 0.3333 18 d .
N1 N 0.1253(6) 0.6084(7) 0.01753(9) 0.070(3) Uani 1.0 18 d .
N2 N 0.0592(7) 0.4327(7) 0.01668(10) 0.074(3) Uani 1.0 18 d .
C1 C 0.1553(9) 0.6933(8) 0.01676(13) 0.081(4) Uani 1.0 18 d .
C2 C 0.1592(9) 0.7436(8) 0.03030(12) 0.077(3) Uani 1.0 18 d .
C3 C 0.1380(9) 0.7043(10) 0.04512(13) 0.083(4) Uani 1.0 18 d .
C4 C 0.1000(10) 0.6117(10) 0.04555(11) 0.084(4) Uani 1.0 18 d .
C5 C 0.0924(9) 0.5601(11) 0.03162(12) 0.085(4) Uani 1.0 18 d .
C6 C 0.0614(9) 0.4658(8) 0.03110(12) 0.073(3) Uani 1.0 18 d .
C7 C 0.0194(10) 0.4097(10) 0.04408(14) 0.089(4) Uani 1.0 18 d .
C8 C -0.0165(11) 0.3187(12) 0.04247(15) 0.098(5) Uani 1.0 18 d .
C9 C -0.0143(11) 0.2849(10) 0.02806(18) 0.101(5) Uani 1.0 18 d .
C10 C 0.0208(10) 0.3418(12) 0.01516(14) 0.095(4) Uani 1.0 18 d .
C11 C 0.1689(8) 0.5733(9) -0.03830(11) 0.077(4) Uani 1.0 18 d .
C12 C 0.1968(8) 0.6249(10) -0.05221(11) 0.079(4) Uani 1.0 18 d .
C13 C 0.1849(10) 0.5813(12) -0.06683(13) 0.102(5) Uani 1.0 18 d .
C14 C 0.1440(9) 0.4876(12) -0.06638(13) 0.096(5) Uani 1.0 18 d .
C15 C 0.1181(9) 0.4370(10) -0.05240(12) 0.085(4) Uani 1.0 18 d .
C16 C 0.1314(8) 0.4833(9) -0.03803(11) 0.070(3) Uani 1.0 18 d .
C17 C 0.1458(14) 0.7572(11) 0.05995(16) 0.118(6) Uani 1.0 18 d .
C18 C 0.1107(10) 0.7066(10) 0.07499(12) 0.094(4) Uani 1.0 18 d .
C19 C 0.1223(13) 0.7671(12) 0.08929(15) 0.132(6) Uani 1.0 18 d .
C20 C 0.0905(15) 0.7118(12) 0.10496(15) 0.134(7) Uani 1.0 18 d .
C21 C 0.1110(12) 0.7728(12) 0.12001(15) 0.116(5) Uani 1.0 18 d .
C22 C 0.0860(15) 0.7158(13) 0.13520(15) 0.136(7) Uani 1.0 18 d .
C23 C 0.1084(12) 0.7692(11) 0.15065(14) 0.112(5) Uani 1.0 18 d .
C24 C 0.0835(15) 0.7192(13) 0.16526(15) 0.144(7) Uani 1.0 18 d .
C25 C 0.1108(12) 0.7696(12) 0.18057(16) 0.125(6) Uani 1.0 18 d .
C26 C 0.0885(17) 0.7162(14) 0.19604(16) 0.155(8) Uani 1.0 18 d .
C27 C 0.1140(13) 0.7654(12) 0.21125(16) 0.126(6) Uani 1.0 18 d .
C28 C 0.090(3) 0.7130(17) 0.22594(17) 0.218(15) Uani 1.0 18 d .
C29 C 0.124(2) 0.7597(18) 0.2415(2) 0.243(18) Uani 1.0 18 d .
C30 C -0.0637(17) 0.2583(15) 0.0568(3) 0.158(9) Uani 1.0 18 d .
C31 C -0.019(3) 0.218(3) 0.0638(4) 0.261(19) Uani 1.0 18 d .
C32 C -0.082(3) 0.151(5) 0.0769(6) 0.43(5) Uani 1.0 18 d .
C33 C -0.038(3) 0.152(3) 0.0885(4) 0.27(3) Uani 1.0 18 d .
C34 C -0.081(3) 0.099(3) 0.1040(4) 0.30(3) Uani 1.0 18 d .
C35 C -0.0474(16) 0.1386(17) 0.1190(3) 0.183(11) Uani 1.0 18 d .
C36 C -0.077(2) 0.0991(17) 0.1339(3) 0.202(14) Uani 1.0 18 d .
C37 C -0.0458(15) 0.1348(16) 0.1480(3) 0.162(9) Uani 1.0 18 d .
C38 C -0.084(3) 0.0944(18) 0.1646(3) 0.186(10) Uani 1.0 18 d .
C39 C -0.0502(17) 0.1364(17) 0.1796(3) 0.181(11) Uani 1.0 18 d .
C40 C -0.077(3) 0.096(3) 0.1945(3) 0.201(12) Uani 1.0 18 d .
C41 C -0.045(3) 0.1332(19) 0.2079(5) 0.208(13) Uani 1.0 18 d .
C42 C -0.074(4) 0.079(4) 0.2236(4) 0.32(3) Uani 1.0 18 d .
H1A H 0.0234 0.6751 0.1963 0.1861 Uiso 1.0 18 calc R
H1B H 0.1172 0.6792 0.1956 0.1861 Uiso 1.0 18 calc R
H2A H 0.1793 0.8053 0.2112 0.1507 Uiso 1.0 18 calc R
H2B H 0.0867 0.8036 0.2116 0.1507 Uiso 1.0 18 calc R
H3A H 0.1104 0.6692 0.2249 0.2614 Uiso 1.0 18 calc R
H3B H 0.0243 0.6789 0.2266 0.2614 Uiso 1.0 18 calc R
H4A H 0.0972 0.7968 0.2437 0.2917 Uiso 1.0 18 calc R
H4B H 0.1887 0.7973 0.2410 0.2917 Uiso 1.0 18 calc R
H4C H 0.1078 0.7156 0.2500 0.2917 Uiso 1.0 18 calc R
H6A H -0.0575 0.1825 0.2091 0.2495 Uiso 1.0 18 calc R
H6B H 0.0206 0.1605 0.2072 0.2495 Uiso 1.0 18 calc R
H8 H 0.2232 0.6878 -0.0517 0.0953 Uiso 1.0 18 calc R
H9 H 0.2034 0.6132 -0.0766 0.1223 Uiso 1.0 18 calc R
H10A H -0.0722 0.0235 0.2223 0.3793 Uiso 1.0 18 calc R
H10B H -0.1349 0.0640 0.2263 0.3793 Uiso 1.0 18 calc R
H10C H -0.0338 0.1138 0.2323 0.3793 Uiso 1.0 18 calc R
H12 H 0.1333 0.4570 -0.0762 0.1153 Uiso 1.0 18 calc R
H13 H 0.0928 0.3742 -0.0526 0.1022 Uiso 1.0 18 calc R
H15 H 0.1753 0.7226 0.0068 0.0974 Uiso 1.0 18 calc R
H16 H 0.0182 0.3173 0.0050 0.1144 Uiso 1.0 18 calc R
H17A H 0.2095 0.8012 0.0616 0.1414 Uiso 1.0 18 calc R
H17B H 0.1147 0.7909 0.0580 0.1414 Uiso 1.0 18 calc R
H18A H 0.1418 0.6731 0.0772 0.1130 Uiso 1.0 18 calc R
H18B H 0.0467 0.6629 0.0736 0.1130 Uiso 1.0 18 calc R
H19A H 0.0876 0.7973 0.0875 0.1580 Uiso 1.0 18 calc R
H19B H 0.1858 0.8133 0.0903 0.1580 Uiso 1.0 18 calc R
H21 H 0.1763 0.8046 0.0292 0.0924 Uiso 1.0 18 calc R
H22A H 0.1204 0.6763 0.1061 0.1606 Uiso 1.0 18 calc R
H22B H 0.0256 0.6699 0.1043 0.1606 Uiso 1.0 18 calc R
H23 H -0.0365 0.2229 0.0268 0.1209 Uiso 1.0 18 calc R
H24A H 0.1750 0.8181 0.1203 0.1387 Uiso 1.0 18 calc R
H24B H 0.0765 0.8041 0.1195 0.1387 Uiso 1.0 18 calc R
H25A H 0.0213 0.6728 0.1350 0.1633 Uiso 1.0 18 calc R
H25B H 0.1173 0.6814 0.1351 0.1633 Uiso 1.0 18 calc R
H27A H 0.1734 0.8107 0.1509 0.1341 Uiso 1.0 18 calc R
H27B H 0.0792 0.8056 0.1504 0.1341 Uiso 1.0 18 calc R
H28A H 0.1086 0.6790 0.1651 0.1733 Uiso 1.0 18 calc R
H28B H 0.0180 0.6813 0.1654 0.1733 Uiso 1.0 18 calc R
H29A H 0.0830 0.8074 0.1810 0.1501 Uiso 1.0 18 calc R
H29B H 0.1760 0.8101 0.1802 0.1501 Uiso 1.0 18 calc R
H30 H 0.0785 0.5818 0.0554 0.1003 Uiso 1.0 18 calc R
H31A H 0.0374 0.2642 0.0687 0.3133 Uiso 1.0 18 calc R
H31B H -0.0045 0.1861 0.0557 0.3133 Uiso 1.0 18 calc R
H32A H -0.1422 0.0737 0.1951 0.2415 Uiso 1.0 18 calc R
H32B H -0.0709 0.0422 0.1941 0.2415 Uiso 1.0 18 calc R
H33A H 0.0149 0.1605 0.1792 0.2177 Uiso 1.0 18 calc R
H33B H -0.0590 0.1885 0.1799 0.2177 Uiso 1.0 18 calc R
H34A H -0.1472 0.0788 0.1644 0.2233 Uiso 1.0 18 calc R
H34B H -0.0841 0.0374 0.1651 0.2233 Uiso 1.0 18 calc R
H36A H -0.0430 0.1931 0.1479 0.1950 Uiso 1.0 18 calc R
H36B H 0.0166 0.1479 0.1482 0.1950 Uiso 1.0 18 calc R
H37A H -0.1413 0.0799 0.1342 0.2425 Uiso 1.0 18 calc R
H37B H -0.0737 0.0439 0.1336 0.2425 Uiso 1.0 18 calc R
H38A H -0.0728 0.2939 0.0649 0.1900 Uiso 1.0 18 calc R
H38B H -0.1231 0.2108 0.0533 0.1900 Uiso 1.0 18 calc R
H39A H 0.0171 0.1592 0.1187 0.2198 Uiso 1.0 18 calc R
H39B H -0.0523 0.1930 0.1191 0.2198 Uiso 1.0 18 calc R
H40 H 0.0156 0.4340 0.0540 0.1070 Uiso 1.0 18 calc R
H41A H -0.1447 0.0798 0.1037 0.3637 Uiso 1.0 18 calc R
H41B H -0.0764 0.0440 0.1035 0.3637 Uiso 1.0 18 calc R
H42A H -0.0013 0.2149 0.0916 0.3218 Uiso 1.0 18 calc R
H42B H 0.0030 0.1323 0.0846 0.3218 Uiso 1.0 18 calc R
H43A H -0.1261 0.1678 0.0803 0.5172 Uiso 1.0 18 calc R
H43B H -0.1143 0.0902 0.0724 0.5172 Uiso 1.0 18 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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cd Cd -0.8075 1.2024
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Pt1 S2 89.52(11) yes . .
S1 Pt1 N1 95.9(3) yes . .
S1 Pt1 N2 175.6(4) yes . .
S2 Pt1 N1 174.5(3) yes . .
S2 Pt1 N2 94.7(4) yes . .
N1 Pt1 N2 79.8(4) yes . .
S1 Cd1 S1 110.05(11) yes . 2_665
S1 Cd1 S1 110.08(11) yes . 3_565
S1 Cd1 O1 108.89(7) yes . .
S1 Cd1 S1 110.03(11) yes 2_665 3_565
S1 Cd1 O1 108.87(7) yes 2_665 .
S1 Cd1 O1 108.88(7) yes 3_565 .
O2 Cl1 O2 77.8(18) yes . 2_665
O2 Cl1 O2 77.8(18) yes . 3_565
O2 Cl1 O3 116.4(18) yes . .
O2 Cl1 O3 135.6(18) yes . 2_665
O2 Cl1 O3 66.1(16) yes . 3_565
O2 Cl1 O2 77.8(18) yes 2_665 3_565
O2 Cl1 O3 66.1(16) yes 2_665 .
O2 Cl1 O3 116.3(18) yes 2_665 2_665
O2 Cl1 O3 135.7(18) yes 2_665 3_565
O2 Cl1 O3 135.6(18) yes 3_565 .
O2 Cl1 O3 66.0(16) yes 3_565 2_665
O2 Cl1 O3 116.4(18) yes 3_565 3_565
O3 Cl1 O3 107.5(19) yes . 2_665
O3 Cl1 O3 107.6(19) yes . 3_565
O3 Cl1 O3 107.5(19) yes 2_665 3_565
O4 Cl2 O5 137(5) yes . .
O4 Cl2 O6 153(5) yes . .
O4 Cl2 O7 9(2) yes . .
O5 Cl2 O6 26(4) yes . .
O5 Cl2 O7 144(4) yes . .
O6 Cl2 O7 161(5) yes . .
Pt1 S1 Cd1 88.20(12) yes . .
Pt1 S1 C11 103.4(5) yes . .
Cd1 S1 C11 101.2(5) yes . .
Pt1 S2 C16 104.6(5) yes . .
Cl1 O2 O3 55.3(13) yes . 3_565
Cl1 O3 O2 58.7(17) yes . 2_665
Cl2 O4 O7 150(7) yes . .
Cl2 O5 O6 75(8) yes . .
Cl2 O6 O5 80(9) yes . .
Cl2 O7 O4 22(6) yes . .
Pt1 N1 C1 126.7(7) yes . .
Pt1 N1 C5 110.9(10) yes . .
C1 N1 C5 122.4(11) yes . .
Pt1 N2 C6 115.7(9) yes . .
Pt1 N2 C10 126.2(8) yes . .
C6 N2 C10 118.1(10) yes . .
N1 C1 C2 122.0(10) yes . .
C1 C2 C3 120.1(13) yes . .
C2 C3 C4 116.6(11) yes . .
C2 C3 C17 121.5(14) yes . .
C4 C3 C17 121.5(11) yes . .
C3 C4 C5 122.5(11) yes . .
N1 C5 C4 115.7(13) yes . .
N1 C5 C6 117.5(12) yes . .
C4 C5 C6 126.5(11) yes . .
N2 C6 C5 115.4(10) yes . .
N2 C6 C7 121.0(12) yes . .
C5 C6 C7 122.3(12) yes . .
C6 C7 C8 119.9(13) yes . .
C7 C8 C9 119.1(13) yes . .
C7 C8 C30 119.0(15) yes . .
C9 C8 C30 121.7(17) yes . .
C8 C9 C10 119.3(16) yes . .
N2 C10 C9 122.1(13) yes . .
S1 C11 C12 115.6(11) yes . .
S1 C11 C16 120.2(8) yes . .
C12 C11 C16 124.1(11) yes . .
C11 C12 C13 118.4(14) yes . .
C12 C13 C14 116.8(12) yes . .
C13 C14 C15 124.3(13) yes . .
C14 C15 C16 116.9(14) yes . .
S2 C16 C11 121.7(8) yes . .
S2 C16 C15 119.0(11) yes . .
C11 C16 C15 119.4(10) yes . .
C3 C17 C18 117.2(13) yes . .
C17 C18 C19 112.7(13) yes . .
C18 C19 C20 110.8(14) yes . .
C19 C20 C21 112.0(14) yes . .
C20 C21 C22 109.8(15) yes . .
C21 C22 C23 114.3(15) yes . .
C22 C23 C24 116.8(15) yes . .
C23 C24 C25 118.1(16) yes . .
C24 C25 C26 117.9(16) yes . .
C25 C26 C27 118.3(17) yes . .
C26 C27 C28 117.5(17) yes . .
C27 C28 C29 119(2) yes . .
C8 C30 C31 115(3) yes . .
C30 C31 C32 108(4) yes . .
C31 C32 C33 111(4) yes . .
C32 C33 C34 124(4) yes . .
C33 C34 C35 120(3) yes . .
C34 C35 C36 127(3) yes . .
C35 C36 C37 128(2) yes . .
C36 C37 C38 128(2) yes . .
C37 C38 C39 126(2) yes . .
C38 C39 C40 126(3) yes . .
C39 C40 C41 125(3) yes . .
C40 C41 C42 121(3) yes . .
N1 C1 H15 119.027 no . .
C2 C1 H15 119.006 no . .
C1 C2 H21 119.949 no . .
C3 C2 H21 119.906 no . .
C3 C4 H30 118.750 no . .
C5 C4 H30 118.774 no . .
C6 C7 H40 120.072 no . .
C8 C7 H40 120.040 no . .
C8 C9 H23 120.368 no . .
C10 C9 H23 120.331 no . .
N2 C10 H16 118.944 no . .
C9 C10 H16 118.935 no . .
C11 C12 H8 120.822 no . .
C13 C12 H8 120.820 no . .
C12 C13 H9 121.586 no . .
C14 C13 H9 121.607 no . .
C13 C14 H12 117.841 no . .
C15 C14 H12 117.821 no . .
C14 C15 H13 121.546 no . .
C16 C15 H13 121.509 no . .
C3 C17 H17A 107.988 no . .
C3 C17 H17B 107.955 no . .
C18 C17 H17A 108.013 no . .
C18 C17 H17B 108.037 no . .
H17A C17 H17B 107.247 no . .
C17 C18 H18A 109.087 no . .
C17 C18 H18B 109.083 no . .
C19 C18 H18A 109.003 no . .
C19 C18 H18B 109.018 no . .
H18A C18 H18B 107.803 no . .
C18 C19 H19A 109.508 no . .
C18 C19 H19B 109.504 no . .
C20 C19 H19A 109.468 no . .
C20 C19 H19B 109.458 no . .
H19A C19 H19B 108.069 no . .
C19 C20 H22A 109.198 no . .
C19 C20 H22B 109.197 no . .
C21 C20 H22A 109.224 no . .
C21 C20 H22B 109.227 no . .
H22A C20 H22B 107.901 no . .
C20 C21 H24A 109.709 no . .
C20 C21 H24B 109.699 no . .
C22 C21 H24A 109.697 no . .
C22 C21 H24B 109.688 no . .
H24A C21 H24B 108.180 no . .
C21 C22 H25A 108.654 no . .
C21 C22 H25B 108.641 no . .
C23 C22 H25A 108.713 no . .
C23 C22 H25B 108.708 no . .
H25A C22 H25B 107.598 no . .
C22 C23 H27A 108.099 no . .
C22 C23 H27B 108.080 no . .
C24 C23 H27A 108.069 no . .
C24 C23 H27B 108.086 no . .
H27A C23 H27B 107.288 no . .
C23 C24 H28A 107.787 no . .
C23 C24 H28B 107.803 no . .
C25 C24 H28A 107.793 no . .
C25 C24 H28B 107.769 no . .
H28A C24 H28B 107.138 no . .
C24 C25 H29A 107.818 no . .
C24 C25 H29B 107.828 no . .
C26 C25 H29A 107.855 no . .
C26 C25 H29B 107.848 no . .
H29A C25 H29B 107.154 no . .
C25 C26 H1A 107.745 no . .
C25 C26 H1B 107.749 no . .
C27 C26 H1A 107.725 no . .
C27 C26 H1B 107.708 no . .
H1A C26 H1B 107.105 no . .
C26 C27 H2A 107.906 no . .
C26 C27 H2B 107.922 no . .
C28 C27 H2A 107.953 no . .
C28 C27 H2B 107.934 no . .
H2A C27 H2B 107.200 no . .
C27 C28 H3A 107.461 no . .
C27 C28 H3B 107.496 no . .
C29 C28 H3A 107.516 no . .
C29 C28 H3B 107.493 no . .
H3A C28 H3B 106.982 no . .
C28 C29 H4A 109.479 no . .
C28 C29 H4B 109.463 no . .
C28 C29 H4C 109.460 no . .
H4A C29 H4B 109.464 no . .
H4A C29 H4C 109.464 no . .
H4B C29 H4C 109.499 no . .
C8 C30 H38A 108.443 no . .
C8 C30 H38B 108.415 no . .
C31 C30 H38A 108.432 no . .
C31 C30 H38B 108.429 no . .
H38A C30 H38B 107.473 no . .
C30 C31 H31A 110.072 no . .
C30 C31 H31B 110.087 no . .
C32 C31 H31A 110.108 no . .
C32 C31 H31B 110.076 no . .
H31A C31 H31B 108.395 no . .
C31 C32 H43A 109.532 no . .
C31 C32 H43B 109.547 no . .
C33 C32 H43A 109.534 no . .
C33 C32 H43B 109.532 no . .
H43A C32 H43B 108.088 no . .
C32 C33 H42A 106.417 no . .
C32 C33 H42B 106.401 no . .
C34 C33 H42A 106.429 no . .
C34 C33 H42B 106.436 no . .
H42A C33 H42B 106.472 no . .
C33 C34 H41A 107.293 no . .
C33 C34 H41B 107.295 no . .
C35 C34 H41A 107.257 no . .
C35 C34 H41B 107.268 no . .
H41A C34 H41B 106.886 no . .
C34 C35 H39A 105.606 no . .
C34 C35 H39B 105.572 no . .
C36 C35 H39A 105.586 no . .
C36 C35 H39B 105.626 no . .
H39A C35 H39B 106.105 no . .
C35 C36 H37A 105.398 no . .
C35 C36 H37B 105.358 no . .
C37 C36 H37A 105.356 no . .
C37 C36 H37B 105.398 no . .
H37A C36 H37B 106.011 no . .
C36 C37 H36A 105.337 no . .
C36 C37 H36B 105.336 no . .
C38 C37 H36A 105.356 no . .
C38 C37 H36B 105.372 no . .
H36A C37 H36B 105.996 no . .
C37 C38 H34A 105.767 no . .
C37 C38 H34B 105.739 no . .
C39 C38 H34A 105.773 no . .
C39 C38 H34B 105.780 no . .
H34A C38 H34B 106.170 no . .
C38 C39 H33A 105.922 no . .
C38 C39 H33B 105.907 no . .
C40 C39 H33A 105.889 no . .
C40 C39 H33B 105.883 no . .
H33A C39 H33B 106.240 no . .
C39 C40 H32A 105.999 no . .
C39 C40 H32B 105.974 no . .
C41 C40 H32A 105.989 no . .
C41 C40 H32B 106.002 no . .
H32A C40 H32B 106.277 no . .
C40 C41 H6A 107.122 no . .
C40 C41 H6B 107.115 no . .
C42 C41 H6A 107.147 no . .
C42 C41 H6B 107.148 no . .
H6A C41 H6B 106.805 no . .
C41 C42 H10A 109.509 no . .
C41 C42 H10B 109.489 no . .
C41 C42 H10C 109.488 no . .
H10A C42 H10B 109.461 no . .
H10A C42 H10C 109.430 no . .
H10B C42 H10C 109.449 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Pt1 S1 2.258(3) yes .
Pt1 S2 2.252(4) yes .
Pt1 N1 2.081(10) yes .
Pt1 N2 2.036(9) yes .
Cd1 S1 2.551(4) yes .
Cd1 S1 2.552(4) yes 2_665
Cd1 S1 2.551(4) yes 3_565
Cd1 O1 2.289(12) yes .
Cl1 O2 1.49(4) yes .
Cl1 O2 1.49(4) yes 2_665
Cl1 O2 1.49(4) yes 3_565
Cl1 O3 1.43(3) yes .
Cl1 O3 1.43(3) yes 2_665
Cl1 O3 1.43(3) yes 3_565
Cl2 O4 1.24(5) yes .
Cl2 O5 1.29(6) yes .
Cl2 O6 1.27(7) yes .
Cl2 O7 1.71(4) yes .
S1 C11 1.807(12) yes .
S2 C16 1.748(11) yes .
O2 O3 1.59(4) yes 3_565
O4 O7 0.52(4) yes .
O5 O6 0.57(9) yes .
N1 C1 1.283(17) yes .
N1 C5 1.384(14) yes .
N2 C6 1.322(15) yes .
N2 C10 1.36(2) yes .
C1 C2 1.402(18) yes .
C2 C3 1.366(16) yes .
C3 C4 1.39(2) yes .
C3 C17 1.50(2) yes .
C4 C5 1.426(19) yes .
C5 C6 1.43(3) yes .
C6 C7 1.387(16) yes .
C7 C8 1.37(3) yes .
C8 C9 1.34(3) yes .
C8 C30 1.52(3) yes .
C9 C10 1.37(2) yes .
C11 C12 1.390(15) yes .
C11 C16 1.35(2) yes .
C12 C13 1.390(18) yes .
C13 C14 1.40(3) yes .
C14 C15 1.387(18) yes .
C15 C16 1.391(17) yes .
C17 C18 1.471(18) yes .
C18 C19 1.53(2) yes .
C19 C20 1.54(2) yes .
C20 C21 1.56(3) yes .
C21 C22 1.52(2) yes .
C22 C23 1.51(2) yes .
C23 C24 1.43(2) yes .
C24 C25 1.48(2) yes .
C25 C26 1.52(3) yes .
C26 C27 1.46(2) yes .
C27 C28 1.45(3) yes .
C28 C29 1.48(3) yes .
C30 C31 1.39(6) yes .
C31 C32 1.57(6) yes .
C32 C33 1.21(7) yes .
C33 C34 1.54(5) yes .
C34 C35 1.40(4) yes .
C35 C36 1.39(4) yes .
C36 C37 1.31(4) yes .
C37 C38 1.54(4) yes .
C38 C39 1.41(4) yes .
C39 C40 1.38(4) yes .
C40 C41 1.27(5) yes .
C41 C42 1.54(5) yes .
C1 H15 0.939 no .
C2 H21 0.940 no .
C4 H30 0.940 no .
C7 H40 0.940 no .
C9 H23 0.940 no .
C10 H16 0.940 no .
C12 H8 0.940 no .
C13 H9 0.940 no .
C14 H12 0.940 no .
C15 H13 0.940 no .
C17 H17A 0.980 no .
C17 H17B 0.980 no .
C18 H18A 0.980 no .
C18 H18B 0.980 no .
C19 H19A 0.980 no .
C19 H19B 0.980 no .
C20 H22A 0.980 no .
C20 H22B 0.980 no .
C21 H24A 0.980 no .
C21 H24B 0.980 no .
C22 H25A 0.980 no .
C22 H25B 0.980 no .
C23 H27A 0.980 no .
C23 H27B 0.980 no .
C24 H28A 0.980 no .
C24 H28B 0.980 no .
C25 H29A 0.980 no .
C25 H29B 0.980 no .
C26 H1A 0.980 no .
C26 H1B 0.980 no .
C27 H2A 0.980 no .
C27 H2B 0.980 no .
C28 H3A 0.980 no .
C28 H3B 0.980 no .
C29 H4A 0.970 no .
C29 H4B 0.970 no .
C29 H4C 0.970 no .
C30 H38A 0.980 no .
C30 H38B 0.980 no .
C31 H31A 0.980 no .
C31 H31B 0.980 no .
C32 H43A 0.980 no .
C32 H43B 0.980 no .
C33 H42A 0.980 no .
C33 H42B 0.980 no .
C34 H41A 0.980 no .
C34 H41B 0.980 no .
C35 H39A 0.980 no .
C35 H39B 0.980 no .
C36 H37A 0.980 no .
C36 H37B 0.980 no .
C37 H36A 0.980 no .
C37 H36B 0.980 no .
C38 H34A 0.980 no .
C38 H34B 0.980 no .
C39 H33A 0.980 no .
C39 H33B 0.980 no .
C40 H32A 0.980 no .
C40 H32B 0.980 no .
C41 H6A 0.980 no .
C41 H6B 0.980 no .
C42 H10A 0.970 no .
C42 H10B 0.970 no .
C42 H10C 0.970 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cd1 C11 3.401(11) no 2_665
Cd1 C11 3.399(11) no 3_565
S1 C1 3.314(13) no .
S2 C10 3.237(12) no .
O1 N1 3.193(11) no .
O1 N1 3.194(11) no 2_665
O1 N1 3.193(11) no 3_565
O1 C1 3.311(17) no .
O1 C1 3.313(17) no 2_665
O1 C1 3.312(17) no 3_565
N1 C3 2.772(16) no .
N2 C8 2.756(17) no .
C1 C4 2.699(15) no .
C2 C5 2.77(3) no .
C4 C7 3.03(3) no .
C4 C18 2.899(18) no .
C5 C10 3.59(3) no .
C6 C9 2.72(2) no .
C7 C10 2.68(2) no .
C7 C31 3.43(5) no .
C9 C31 3.18(4) no .
C11 C14 2.681(18) no .
C12 C13 3.57(3) no 3_565
C12 C15 2.81(3) no .
C13 C16 2.808(17) no .
C30 C33 3.36(5) no .
C32 C35 3.57(6) no .
Cl2 O7 3.34(3) no 5_455
S2 C5 3.588(18) no 4_565
O1 O2 2.83(4) no .
O1 O2 2.83(4) no 2_665
O1 O2 2.83(4) no 3_565
O2 O1 2.83(4) no .
O2 C2 3.39(4) no .
O2 C3 3.06(5) no .
O2 C4 3.35(4) no .
O2 C4 3.13(3) no 3_565
O2 C5 3.20(3) no 3_565
O2 C6 3.54(4) no 3_565
O2 C17 3.51(5) no .
O3 C4 3.30(4) no .
O3 C17 3.53(4) no 2_665
O4 O7 3.54(4) no 5_455
O4 C2 3.31(5) no .
O4 C10 3.55(4) no 4_565
O7 Cl2 3.34(3) no 6_665
O7 O4 3.54(4) no 6_665
O7 O7 3.54(4) no 5_455
O7 O7 3.54(4) no 6_665
O7 C2 3.54(4) no .
O7 C9 3.36(3) no 4_565
O7 C10 3.32(3) no 4_565
C2 O2 3.39(4) no .
C2 O4 3.31(5) no .
C2 O7 3.54(4) no .
C3 O2 3.06(5) no .
C4 O2 3.35(4) no .
C4 O2 3.13(3) no 2_665
C4 O3 3.30(4) no .
C4 C15 3.46(3) no 4_565
C4 C16 3.518(19) no 4_565
C5 S2 3.588(18) no 4_565
C5 O2 3.20(3) no 2_665
C5 C16 3.57(2) no 4_565
C6 O2 3.54(4) no 2_665
C7 C11 3.43(3) no 4_565
C7 C12 3.52(3) no 4_565
C9 O7 3.36(3) no 4_565
C10 O4 3.55(4) no 4_565
C10 O7 3.32(3) no 4_565
C11 C7 3.43(3) no 4_565
C12 C7 3.52(3) no 4_565
C15 C4 3.46(3) no 4_565
C16 C4 3.518(19) no 4_565
C16 C5 3.57(2) no 4_565
C17 O2 3.51(5) no .
C17 O3 3.53(4) no 3_565
Pt1 H15 3.1012 no .
Pt1 H16 3.1305 no .
Cd1 H15 3.5887 no .
Cd1 H15 3.5902 no 2_665
Cd1 H15 3.5898 no 3_565
S1 H8 2.7786 no .
S1 H15 2.7212 no .
S2 H13 2.8246 no .
S2 H16 2.6527 no .
O1 H15 3.4177 no .
O1 H15 3.4193 no 2_665
O1 H15 3.4189 no 3_565
N1 H21 3.1811 no .
N1 H30 3.2302 no .
N2 H21 3.1794 no 2_665
N2 H23 3.2370 no .
N2 H40 3.1970 no .
C2 H17A 2.7664 no .
C2 H17B 2.6769 no .
C2 H30 3.1888 no .
C3 H15 3.2365 no .
C3 H18A 2.7359 no .
C3 H18B 2.7372 no .
C4 H17A 3.1301 no .
C4 H17B 3.1357 no .
C4 H18A 2.7999 no .
C4 H18B 2.8092 no .
C4 H21 3.1960 no .
C4 H40 2.7376 no .
C5 H15 3.1794 no .
C5 H40 2.6542 no .
C6 H16 3.1485 no .
C6 H21 3.4165 no 2_665
C6 H30 2.7507 no .
C7 H17A 3.4195 no 2_665
C7 H23 3.1944 no .
C7 H30 2.7686 no .
C7 H31A 3.3641 no .
C7 H38A 2.5164 no .
C7 H38B 3.1452 no .
C8 H16 3.1828 no .
C8 H17A 3.5896 no 2_665
C8 H21 3.4632 no 2_665
C8 H31A 2.7138 no .
C8 H31B 2.6272 no .
C9 H21 3.1373 no 2_665
C9 H31A 3.5600 no .
C9 H31B 2.9111 no .
C9 H38A 3.2595 no .
C9 H38B 2.6733 no .
C9 H40 3.1882 no .
C10 H21 3.0152 no 2_665
C11 H8 3.0580 no 2_665
C11 H9 3.2498 no .
C11 H13 3.2194 no .
C12 H8 3.0579 no 2_665
C12 H12 3.2188 no .
C13 H8 2.9525 no 2_665
C13 H9 3.4907 no 2_665
C13 H13 3.3072 no .
C14 H8 3.2379 no .
C14 H8 2.8542 no 2_665
C15 H8 2.8896 no 2_665
C15 H9 3.3059 no .
C16 H8 3.2549 no .
C16 H8 2.9966 no 2_665
C16 H12 3.2130 no .
C17 H19A 2.7248 no .
C17 H19B 2.6710 no .
C17 H21 2.6601 no .
C17 H30 2.6603 no .
C17 H31A 3.1644 no 3_565
C18 H22A 2.6633 no .
C18 H22B 2.7530 no .
C18 H30 2.5254 no .
C19 H17A 2.6530 no .
C19 H17B 2.6551 no .
C19 H24A 2.7278 no .
C19 H24B 2.8004 no .
C19 H31A 3.3801 no 3_565
C19 H42A 3.5137 no 3_565
C20 H18A 2.6707 no .
C20 H18B 2.7280 no .
C20 H25A 2.7060 no .
C20 H25B 2.6532 no .
C21 H19A 2.8012 no .
C21 H19B 2.7119 no .
C21 H27A 2.7366 no .
C21 H27B 2.7052 no .
C21 H39A 3.3770 no 3_565
C22 H22A 2.6629 no .
C22 H22B 2.7372 no .
C22 H28A 2.6421 no .
C22 H28B 2.7070 no .
C23 H24A 2.7318 no .
C23 H24B 2.7804 no .
C23 H29A 2.7048 no .
C23 H29B 2.6644 no .
C23 H36B 3.5064 no 3_565
C24 H1A 2.7427 no .
C24 H1B 2.7550 no .
C24 H25A 2.6976 no .
C24 H25B 2.7263 no .
C25 H2A 2.7467 no .
C25 H2B 2.7262 no .
C25 H27A 2.6466 no .
C25 H27B 2.7093 no .
C25 H33A 3.4444 no 3_565
C26 H3A 2.6193 no .
C26 H3B 2.7170 no .
C26 H28A 2.7210 no .
C26 H28B 2.7630 no .
C27 H4A 2.8002 no .
C27 H4B 2.7209 no .
C27 H4C 3.3272 no .
C27 H6B 3.4929 no 3_565
C27 H29A 2.7408 no .
C27 H29B 2.7525 no .
C28 H1A 2.6638 no .
C28 H1B 2.6842 no .
C29 H2A 2.6747 no .
C29 H2B 2.7696 no .
C30 H23 2.6624 no .
C30 H40 2.6279 no .
C30 H42A 3.3077 no .
C30 H43A 2.3982 no .
C30 H43B 2.8804 no .
C31 H17A 3.5320 no 2_665
C31 H17B 3.4310 no 2_665
C31 H23 3.1001 no .
C31 H40 3.5449 no .
C31 H42A 2.3408 no .
C31 H42B 2.4212 no .
C32 H38A 2.5839 no .
C32 H38B 2.4853 no .
C32 H39B 3.5689 no .
C32 H41A 2.5124 no .
C32 H41B 2.9074 no .
C33 H31A 2.3710 no .
C33 H31B 2.7928 no .
C33 H38A 3.4049 no .
C33 H39A 2.6754 no .
C33 H39B 2.6912 no .
C34 H37A 2.6824 no .
C34 H37B 2.6656 no .
C34 H43A 2.6122 no .
C34 H43B 2.6760 no .
C35 H36A 2.5699 no .
C35 H36B 2.6397 no .
C35 H42A 2.5474 no .
C35 H42B 3.0099 no .
C36 H34A 2.7585 no .
C36 H34B 2.7839 no .
C36 H41A 2.7190 no .
C36 H41B 2.7053 no .
C37 H27B 3.5938 no 2_665
C37 H33A 2.7511 no .
C37 H33B 2.8575 no .
C37 H39A 2.6160 no .
C37 H39B 2.6318 no .
C38 H32A 2.6856 no .
C38 H32B 2.6591 no .
C38 H37A 2.6846 no .
C38 H37B 2.7596 no .
C39 H6A 2.6026 no .
C39 H6B 2.5303 no .
C39 H36A 2.8016 no .
C39 H36B 2.8295 no .
C40 H10A 2.6491 no .
C40 H10B 2.7861 no .
C40 H10C 3.2132 no .
C40 H34A 2.7271 no .
C40 H34B 2.6267 no .
C41 H33A 2.5527 no .
C41 H33B 2.5774 no .
C42 H32A 2.6312 no .
C42 H32B 2.5477 no .
H1A H2A 2.7811 no .
H1A H2B 2.3004 no .
H1A H3A 2.8402 no .
H1A H3B 2.5239 no .
H1A H28A 2.9657 no .
H1A H28B 2.5798 no .
H1A H29A 2.3438 no .
H1A H29B 2.8202 no .
H1B H2A 2.2814 no .
H1B H2B 2.7812 no .
H1B H3A 2.4413 no .
H1B H3B 3.0301 no .
H1B H28A 2.5482 no .
H1B H28B 3.0522 no .
H1B H29A 2.8204 no .
H1B H29B 2.3329 no .
H2A H3A 2.3233 no .
H2A H3B 2.7687 no .
H2A H4A 3.0232 no .
H2A H4B 2.4992 no .
H2A H4C 3.5266 no .
H2A H6B 3.3980 no 3_565
H2A H29A 3.0169 no .
H2A H29B 2.5809 no .
H2B H3A 2.7678 no .
H2B H3B 2.2356 no .
H2B H4A 2.6873 no .
H2B H4B 3.0479 no .
H2B H6B 2.7085 no 3_565
H2B H29A 2.5464 no .
H2B H29B 3.0031 no .
H3A H4A 2.7961 no .
H3A H4B 2.3470 no .
H3A H4C 2.2484 no .
H3B H4A 2.2757 no .
H3B H4B 2.7984 no .
H3B H4C 2.3164 no .
H6A H10A 2.8351 no .
H6A H10B 2.2928 no .
H6A H10C 2.3982 no .
H6A H32A 2.0632 no .
H6A H32B 2.6226 no .
H6A H33A 2.8926 no .
H6A H33B 2.4361 no .
H6B H10A 2.4318 no .
H6B H10B 2.8286 no .
H6B H10C 2.2655 no .
H6B H29A 3.3966 no 2_665
H6B H32A 2.6236 no .
H6B H32B 2.1437 no .
H6B H33A 2.3304 no .
H6B H33B 2.8131 no .
H8 H9 2.3639 no .
H8 H9 3.4723 no 3_565
H8 H12 3.3579 no 3_565
H8 H13 3.3844 no 3_565
H9 H9 3.3667 no 2_665
H9 H9 3.3667 no 3_565
H9 H12 2.3300 no .
H10A H32A 2.8887 no .
H10A H32B 2.3688 no .
H10B H32A 2.6112 no .
H10B H32B 2.9947 no .
H10C H32A 3.4972 no .
H10C H32B 3.3530 no .
H12 H13 2.3180 no .
H15 H21 2.3287 no .
H16 H21 3.3728 no 2_665
H16 H23 2.3024 no .
H17A H18A 2.3117 no .
H17A H18B 2.7999 no .
H17A H19A 2.9852 no .
H17A H19B 2.4547 no .
H17A H21 2.7635 no .
H17A H30 3.3259 no .
H17A H31A 2.7031 no 3_565
H17A H40 3.4479 no 3_565
H17B H18A 2.8003 no .
H17B H18B 2.3105 no .
H17B H19A 2.5154 no .
H17B H19B 2.9047 no .
H17B H21 2.5823 no .
H17B H30 3.3323 no .
H17B H31A 2.7446 no 3_565
H17B H31B 3.2292 no 3_565
H18A H19A 2.8533 no .
H18A H19B 2.3952 no .
H18A H22A 2.4343 no .
H18A H22B 2.9943 no .
H18A H30 2.2912 no .
H18B H19A 2.3524 no .
H18B H19B 2.8536 no .
H18B H22A 2.9444 no .
H18B H22B 2.5917 no .
H18B H30 2.3040 no .
H19A H22A 2.8670 no .
H19A H22B 2.3579 no .
H19A H24A 3.0490 no .
H19A H24B 2.6773 no .
H19A H31A 3.0733 no 3_565
H19A H42A 3.0888 no 3_565
H19A H42B 3.1449 no 3_565
H19B H22A 2.4254 no .
H19B H22B 2.8674 no .
H19B H24A 2.5036 no .
H19B H24B 3.0243 no .
H19B H31A 2.9191 no 3_565
H19B H42A 3.0060 no 3_565
H21 H23 3.5029 no 3_565
H22A H24A 2.4332 no .
H22A H24B 2.8796 no .
H22A H25A 2.9324 no .
H22A H25B 2.4214 no .
H22B H24A 2.8802 no .
H22B H24B 2.3780 no .
H22B H25A 2.5571 no .
H22B H25B 2.9658 no .
H23 H31B 2.6116 no .
H23 H38A 3.5667 no .
H23 H38B 2.6086 no .
H24A H25A 2.8502 no .
H24A H25B 2.3891 no .
H24A H27A 2.5541 no .
H24A H27B 2.9493 no .
H24A H39A 3.1563 no 3_565
H24A H39B 3.5793 no 3_565
H24B H25A 2.3501 no .
H24B H25B 2.8496 no .
H24B H27A 3.0727 no .
H24B H27B 2.5734 no .
H24B H39A 2.6932 no 3_565
H25A H27A 2.8292 no .
H25A H27B 2.3599 no .
H25A H28A 2.8925 no .
H25A H28B 2.5338 no .
H25B H27A 2.3344 no .
H25B H27B 2.8290 no .
H25B H28A 2.4960 no .
H25B H28B 3.0405 no .
H27A H28A 2.2881 no .
H27A H28B 2.7551 no .
H27A H29A 2.9386 no .
H27A H29B 2.4446 no .
H27A H36A 3.5856 no 3_565
H27A H36B 3.3949 no 3_565
H27B H28A 2.7550 no .
H27B H28B 2.2323 no .
H27B H29A 2.5554 no .
H27B H29B 2.9726 no .
H27B H36A 3.5990 no 3_565
H27B H36B 2.7251 no 3_565
H28A H29A 2.7932 no .
H28A H29B 2.3250 no .
H28B H29A 2.2872 no .
H28B H29B 2.7931 no .
H29A H33A 2.6875 no 3_565
H29B H33A 3.3007 no 3_565
H30 H40 2.2113 no .
H31A H38A 2.2172 no .
H31A H38B 2.7512 no .
H31A H40 3.3536 no .
H31A H42A 2.0605 no .
H31A H42B 2.4270 no .
H31A H43A 2.6307 no .
H31A H43B 2.8349 no .
H31B H38A 2.7532 no .
H31B H38B 2.2886 no .
H31B H42A 3.0309 no .
H31B H42B 2.6043 no .
H31B H43A 2.8314 no .
H31B H43B 2.2623 no .
H32A H33A 2.6902 no .
H32A H33B 2.1718 no .
H32A H34A 2.5601 no .
H32A H34B 2.8746 no .
H32B H33A 2.2007 no .
H32B H33B 2.6901 no .
H32B H34A 3.0061 no .
H32B H34B 2.4239 no .
H33A H34A 2.7084 no .
H33A H34B 2.2715 no .
H33A H36A 2.9456 no .
H33A H36B 2.5969 no .
H33B H34A 2.1576 no .
H33B H34B 2.7083 no .
H33B H36A 2.6801 no .
H33B H36B 3.1743 no .
H34A H36A 2.3343 no .
H34A H36B 2.7977 no .
H34A H37A 2.5182 no .
H34A H37B 3.0493 no .
H34B H36A 2.7974 no .
H34B H36B 2.3028 no .
H34B H37A 2.9704 no .
H34B H37B 2.6253 no .
H36A H37A 2.1559 no .
H36A H37B 2.6288 no .
H36A H39A 2.8099 no .
H36A H39B 2.4002 no .
H36B H37A 2.6283 no .
H36B H37B 2.0731 no .
H36B H39A 2.4581 no .
H36B H39B 2.9621 no .
H37A H39A 2.6861 no .
H37A H39B 2.1738 no .
H37A H41A 2.5397 no .
H37A H41B 2.9742 no .
H37B H39A 2.1915 no .
H37B H39B 2.6861 no .
H37B H41A 2.9693 no .
H37B H41B 2.5070 no .
H38A H40 2.2971 no .
H38A H42A 3.1567 no .
H38A H43A 2.2785 no .
H38A H43B 3.2647 no .
H38B H40 3.3540 no .
H38B H43A 2.3626 no .
H38B H43B 2.6797 no .
H39A H41A 2.7126 no .
H39A H41B 2.2199 no .
H39A H42A 2.5314 no .
H39A H42B 2.8726 no .
H39B H41A 2.2040 no .
H39B H41B 2.7125 no .
H39B H42A 2.4121 no .
H39B H42B 3.3547 no .
H39B H43A 3.4173 no .
H41A H42A 2.5988 no .
H41A H42B 2.7397 no .
H41A H43A 2.3876 no .
H41A H43B 2.6442 no .
H41B H42A 2.7346 no .
H41B H42B 2.1407 no .
H41B H43A 3.2862 no .
H41B H43B 2.8744 no .
H42A H43A 2.0991 no .
H42A H43B 2.5983 no .
H42B H43A 2.6008 no .
H42B H43B 2.0357 no .
Cl2 H16 3.4679 no 4_565
Cl2 H21 3.1477 no .
Cl2 H23 3.5680 no 3_565
O2 H17A 3.0606 no .
O2 H30 3.2848 no 3_565
O3 H4B 3.5658 no 12_555
O3 H4C 3.3044 no 12_555
O3 H17A 2.9014 no 2_665
O3 H18A 2.9245 no .
O3 H18A 3.1392 no 2_665
O3 H30 3.0348 no .
O4 H15 3.4017 no .
O4 H16 3.3376 no 3_565
O4 H16 2.8089 no 4_565
O4 H21 2.7477 no .
O4 H23 3.4527 no 3_565
O4 H23 3.2441 no 4_565
O5 H13 3.2918 no 4_565
O5 H17B 3.1733 no .
O5 H21 3.3490 no .
O5 H23 3.2449 no 2_565
O5 H31B 3.4867 no 2_565
O5 H38B 3.5289 no 2_565
O5 H43B 3.4836 no 2_565
O6 H17B 3.2004 no .
O6 H21 3.4488 no .
O6 H23 3.5021 no 2_565
O6 H31B 3.4699 no 2_565
O6 H31B 3.3668 no 3_565
O6 H43B 3.4408 no 2_565
O7 H15 3.3191 no .
O7 H16 3.1904 no 3_565
O7 H16 2.6743 no 4_565
O7 H21 2.9944 no .
O7 H23 2.7953 no 4_565
C1 H16 3.4127 no 4_565
C3 H13 3.5478 no 4_565
C4 H13 3.4906 no 4_565
C7 H4C 3.3263 no 12_555
C8 H8 3.5822 no 4_565
C10 H15 3.4930 no 4_565
C11 H40 3.3722 no 4_565
C12 H38A 3.2527 no 4_565
C12 H40 3.2678 no 4_565
C13 H4A 3.1507 no 15_454
C13 H10C 3.2040 no 14_554
C13 H38A 3.5293 no 4_565
C13 H40 3.4902 no 4_565
C14 H4A 3.4707 no 15_454
C14 H10C 3.1021 no 14_554
C14 H18B 3.0521 no 4_565
C14 H30 3.5085 no 4_565
C14 H38B 3.5381 no 5_555
C15 H18B 3.0384 no 4_565
C15 H30 3.2384 no 4_565
C15 H38B 2.9147 no 5_555
C16 H30 3.5090 no 4_565
C18 H4B 3.1750 no 12_555
C18 H13 3.5733 no 4_565
C19 H3A 3.5701 no 11_455
C20 H2A 3.4001 no 12_555
C20 H4B 3.2003 no 12_555
C21 H3A 3.4841 no 11_455
C21 H37A 3.5359 no 2_565
C21 H41A 3.5700 no 2_565
C22 H2A 3.3563 no 12_555
C22 H29B 3.5208 no 12_555
C22 H37A 3.5193 no 2_565
C23 H34A 3.4551 no 2_565
C23 H37A 3.5926 no 2_565
C24 H27A 3.5840 no 12_555
C24 H29B 3.4117 no 12_555
C24 H33B 3.5633 no 11_455
C24 H34A 3.3619 no 2_565
C25 H32A 3.5172 no 2_565
C25 H34A 3.5606 no 2_565
C26 H24A 3.4690 no 12_555
C26 H27A 3.4080 no 12_555
C26 H32A 3.5201 no 2_565
C26 H36A 3.5594 no 11_455
C28 H19B 3.3131 no 12_555
C28 H24A 3.2870 no 12_555
C28 H39B 3.5788 no 11_455
C28 H42A 3.5198 no 11_455
C29 H18A 3.4346 no 11_455
C29 H22A 3.4877 no 11_455
C29 H30 3.5626 no 11_455
C29 H38A 3.3238 no 11_455
C29 H40 3.1700 no 11_455
C30 H4C 3.5470 no 12_555
C30 H8 3.3290 no 4_565
C30 H13 3.4009 no 6_555
C33 H3B 3.5384 no 12_555
C34 H24B 3.4167 no 3_455
C35 H3B 3.5195 no 12_555
C36 H24B 3.4185 no 3_455
C36 H27B 3.5093 no 3_455
C36 H37B 3.5852 no 3_555
C37 H1A 3.5342 no 12_555
C38 H27B 3.3467 no 3_455
C38 H29A 3.4599 no 3_455
C39 H28B 3.4681 no 12_555
C40 H29A 3.4374 no 3_455
C40 H32B 3.5079 no 3_555
C41 H10A 3.2993 no 3_555
C41 H25A 3.5017 no 12_555
C41 H32B 3.5706 no 3_555
C42 H2B 3.4299 no 3_455
C42 H6B 3.5509 no 2_555
C42 H9 3.3913 no 7_445
C42 H9 3.5789 no 9_455
C42 H10A 3.5129 no 2_555
C42 H10A 2.9768 no 3_555
C42 H12 3.3236 no 9_455
H1A C37 3.5342 no 11_455
H1A H24A 3.1900 no 12_555
H1A H27A 3.1612 no 12_555
H1A H32A 3.0724 no 2_565
H1A H36A 2.6275 no 11_455
H1A H39B 2.8710 no 11_455
H1B H24A 2.9331 no 12_555
H1B H27A 2.7913 no 12_555
H2A C20 3.4001 no 11_455
H2A C22 3.3563 no 11_455
H2A H22A 2.7780 no 11_455
H2A H22B 3.2055 no 11_455
H2A H25A 3.1224 no 11_455
H2A H25B 2.7374 no 11_455
H2B C42 3.4299 no 2_565
H2B H10A 3.2629 no 2_565
H2B H10B 2.8454 no 2_565
H2B H32A 2.9442 no 2_565
H2B H32B 3.5001 no 2_565
H3A C19 3.5701 no 12_555
H3A C21 3.4841 no 12_555
H3A H19B 2.6973 no 12_555
H3A H24A 2.5893 no 12_555
H3B C33 3.5384 no 11_455
H3B C35 3.5195 no 11_455
H3B H10B 3.1460 no 2_565
H3B H19B 3.1910 no 12_555
H3B H24A 3.1325 no 12_555
H3B H39A 3.5931 no 11_455
H3B H39B 2.6734 no 11_455
H3B H42A 2.6642 no 11_455
H4A C13 3.1507 no 8_565
H4A C14 3.4707 no 8_565
H4A H9 2.8506 no 8_565
H4A H10B 3.1592 no 2_565
H4A H12 3.3608 no 8_565
H4A H38A 2.9308 no 11_455
H4A H40 3.0757 no 11_455
H4B O3 3.5658 no 11_455
H4B C18 3.1750 no 11_455
H4B C20 3.2003 no 11_455
H4B H18A 2.5772 no 11_455
H4B H18B 2.9634 no 11_455
H4B H22A 2.5799 no 11_455
H4B H22B 3.0323 no 11_455
H4B H30 3.2017 no 11_455
H4B H40 3.4492 no 11_455
H4C O3 3.3044 no 11_455
H4C C7 3.3263 no 11_455
H4C C30 3.5470 no 11_455
H4C H17A 3.2764 no 12_555
H4C H18A 3.5351 no 11_455
H4C H19B 3.0244 no 12_555
H4C H30 3.2481 no 11_455
H4C H31A 3.1220 no 11_455
H4C H38A 2.8524 no 11_455
H4C H40 2.5398 no 11_455
H4C H42A 3.5556 no 11_455
H6A H22B 3.1073 no 12_555
H6A H25A 2.7244 no 12_555
H6A H37A 3.2165 no 10_455
H6A H39B 3.5600 no 10_455
H6A H41A 3.4972 no 10_455
H6B C42 3.5509 no 3_555
H6B H10A 2.7406 no 3_555
H6B H25A 3.4623 no 12_555
H6B H32B 2.9217 no 3_555
H8 C8 3.5822 no 4_565
H8 C30 3.3290 no 4_565
H8 H38A 2.9655 no 4_565
H8 H38B 3.0007 no 4_565
H8 H40 3.5586 no 4_565
H9 C42 3.3913 no 13_554
H9 C42 3.5789 no 14_554
H9 H4A 2.8506 no 15_454
H9 H10A 3.1106 no 13_554
H9 H10B 3.2689 no 13_554
H9 H10C 3.2261 no 13_554
H9 H10C 2.7043 no 14_554
H9 H38A 3.4773 no 4_565
H10A C41 3.2993 no 2_555
H10A C42 2.9768 no 2_555
H10A C42 3.5129 no 3_555
H10A H2B 3.2629 no 3_455
H10A H6B 2.7406 no 2_555
H10A H9 3.1106 no 7_445
H10A H10A 2.5706 no 2_555
H10A H10A 2.5706 no 3_555
H10A H10C 2.7824 no 2_555
H10A H32B 3.5358 no 2_555
H10B H2B 2.8454 no 3_455
H10B H3B 3.1460 no 3_455
H10B H4A 3.1592 no 3_455
H10B H9 3.2689 no 7_445
H10B H12 3.4130 no 9_455
H10B H39B 3.5112 no 10_455
H10B H43A 3.4213 no 10_455
H10C C13 3.2040 no 9_455
H10C C14 3.1021 no 9_455
H10C H9 3.2261 no 7_445
H10C H9 2.7043 no 9_455
H10C H10A 2.7824 no 3_555
H10C H12 2.4585 no 9_455
H12 C42 3.3236 no 14_554
H12 H4A 3.3608 no 15_454
H12 H10B 3.4130 no 14_554
H12 H10C 2.4585 no 14_554
H12 H18B 2.7354 no 4_565
H12 H22B 3.4264 no 4_565
H12 H38B 3.5643 no 5_555
H12 H43A 3.1598 no 5_555
H13 O5 3.2918 no 4_565
H13 C3 3.5478 no 4_565
H13 C4 3.4906 no 4_565
H13 C18 3.5733 no 4_565
H13 C30 3.4009 no 5_555
H13 H17B 3.2919 no 4_565
H13 H18B 2.7723 no 4_565
H13 H30 3.3925 no 4_565
H13 H38B 2.4490 no 5_555
H13 H43A 3.2654 no 5_555
H13 H43B 3.3316 no 5_555
H15 O4 3.4017 no .
H15 O7 3.3191 no .
H15 C10 3.4930 no 4_565
H15 H16 3.1946 no 4_565
H16 Cl2 3.4679 no 4_565
H16 O4 3.3376 no 2_665
H16 O4 2.8089 no 4_565
H16 O7 3.1904 no 2_665
H16 O7 2.6743 no 4_565
H16 C1 3.4127 no 4_565
H16 H15 3.1946 no 4_565
H17A O2 3.0606 no .
H17A O3 2.9014 no 3_565
H17A H4C 3.2764 no 11_455
H17B O5 3.1733 no .
H17B O6 3.2004 no .
H17B H13 3.2919 no 4_565
H18A O3 2.9245 no .
H18A O3 3.1392 no 3_565
H18A C29 3.4346 no 12_555
H18A H4B 2.5772 no 12_555
H18A H4C 3.5351 no 12_555
H18B C14 3.0521 no 4_565
H18B C15 3.0384 no 4_565
H18B H4B 2.9634 no 12_555
H18B H12 2.7354 no 4_565
H18B H13 2.7723 no 4_565
H19A H41A 3.0267 no 2_565
H19A H41B 3.4762 no 2_565
H19A H43B 3.2872 no 2_565
H19B C28 3.3131 no 11_455
H19B H3A 2.6973 no 11_455
H19B H3B 3.1910 no 11_455
H19B H4C 3.0244 no 11_455
H21 Cl2 3.1477 no .
H21 O4 2.7477 no .
H21 O5 3.3490 no .
H21 O6 3.4488 no .
H21 O7 2.9944 no .
H22A C29 3.4877 no 12_555
H22A H2A 2.7780 no 12_555
H22A H4B 2.5799 no 12_555
H22B H2A 3.2055 no 12_555
H22B H4B 3.0323 no 12_555
H22B H6A 3.1073 no 11_455
H22B H12 3.4264 no 4_565
H22B H41A 3.1398 no 2_565
H23 Cl2 3.5680 no 2_665
H23 O4 3.4527 no 2_665
H23 O4 3.2441 no 4_565
H23 O5 3.2449 no 3_455
H23 O6 3.5021 no 3_455
H23 O7 2.7953 no 4_565
H24A C26 3.4690 no 11_455
H24A C28 3.2870 no 11_455
H24A H1A 3.1900 no 11_455
H24A H1B 2.9331 no 11_455
H24A H3A 2.5893 no 11_455
H24A H3B 3.1325 no 11_455
H24B C34 3.4167 no 2_565
H24B C36 3.4185 no 2_565
H24B H37A 2.7835 no 2_565
H24B H37B 3.2034 no 2_565
H24B H41A 2.8035 no 2_565
H24B H41B 3.2287 no 2_565
H25A C41 3.5017 no 11_455
H25A H2A 3.1224 no 12_555
H25A H6A 2.7244 no 11_455
H25A H6B 3.4623 no 11_455
H25A H29B 3.2773 no 12_555
H25A H33B 2.9139 no 11_455
H25A H37A 3.0847 no 2_565
H25B H2A 2.7374 no 12_555
H25B H29B 2.9647 no 12_555
H27A C24 3.5840 no 11_455
H27A C26 3.4080 no 11_455
H27A H1A 3.1612 no 11_455
H27A H1B 2.7913 no 11_455
H27A H28A 2.9459 no 11_455
H27A H28B 3.4125 no 11_455
H27B C36 3.5093 no 2_565
H27B C38 3.3467 no 2_565
H27B H34A 2.7490 no 2_565
H27B H34B 3.0956 no 2_565
H27B H37A 2.8694 no 2_565
H27B H37B 3.3092 no 2_565
H28A H27A 2.9459 no 12_555
H28A H29B 2.7180 no 12_555
H28B C39 3.4681 no 11_455
H28B H27A 3.4125 no 12_555
H28B H29B 3.2518 no 12_555
H28B H33A 3.5083 no 11_455
H28B H33B 2.6390 no 11_455
H28B H34A 2.8218 no 2_565
H28B H36A 2.9434 no 11_455
H29A C38 3.4599 no 2_565
H29A C40 3.4374 no 2_565
H29A H32A 2.7756 no 2_565
H29A H32B 3.2579 no 2_565
H29A H34A 2.8954 no 2_565
H29A H34B 3.1737 no 2_565
H29B C22 3.5208 no 11_455
H29B C24 3.4117 no 11_455
H29B H25A 3.2773 no 11_455
H29B H25B 2.9647 no 11_455
H29B H28A 2.7180 no 11_455
H29B H28B 3.2518 no 11_455
H30 O2 3.2848 no 2_665
H30 O3 3.0348 no .
H30 C14 3.5085 no 4_565
H30 C15 3.2384 no 4_565
H30 C16 3.5090 no 4_565
H30 C29 3.5626 no 12_555
H30 H4B 3.2017 no 12_555
H30 H4C 3.2481 no 12_555
H30 H13 3.3925 no 4_565
H31A H4C 3.1220 no 12_555
H31B O5 3.4867 no 3_455
H31B O6 3.3668 no 2_665
H31B O6 3.4699 no 3_455
H32A C25 3.5172 no 3_455
H32A C26 3.5201 no 3_455
H32A H1A 3.0724 no 3_455
H32A H2B 2.9442 no 3_455
H32A H29A 2.7756 no 3_455
H32A H36A 3.3681 no 10_455
H32A H39B 3.5032 no 10_455
H32B C40 3.5079 no 2_555
H32B C41 3.5706 no 2_555
H32B H2B 3.5001 no 3_455
H32B H6B 2.9217 no 2_555
H32B H10A 3.5358 no 3_555
H32B H29A 3.2579 no 3_455
H32B H32B 2.9473 no 2_555
H32B H32B 2.9473 no 3_555
H32B H33A 3.0585 no 2_555
H33A H28B 3.5083 no 12_555
H33A H32B 3.0585 no 3_555
H33A H34B 2.9784 no 3_555
H33B C24 3.5633 no 12_555
H33B H25A 2.9139 no 12_555
H33B H28B 2.6390 no 12_555
H33B H34A 3.0622 no 10_455
H33B H37A 3.4039 no 10_455
H34A C23 3.4551 no 3_455
H34A C24 3.3619 no 3_455
H34A C25 3.5606 no 3_455
H34A H27B 2.7490 no 3_455
H34A H28B 2.8218 no 3_455
H34A H29A 2.8954 no 3_455
H34A H33B 3.0622 no 10_455
H34A H34A 3.4245 no 10_455
H34A H36A 3.5822 no 10_455
H34B H27B 3.0956 no 3_455
H34B H29A 3.1737 no 3_455
H34B H33A 2.9784 no 2_555
H34B H34B 3.2080 no 2_555
H34B H34B 3.2080 no 3_555
H34B H36B 2.9001 no 2_555
H36A C26 3.5594 no 12_555
H36A H1A 2.6275 no 12_555
H36A H28B 2.9434 no 12_555
H36A H32A 3.3681 no 10_455
H36A H34A 3.5822 no 10_455
H36B H34B 2.9001 no 3_555
H36B H37B 2.8844 no 3_555
H37A C21 3.5359 no 3_455
H37A C22 3.5193 no 3_455
H37A C23 3.5926 no 3_455
H37A H6A 3.2165 no 10_455
H37A H24B 2.7835 no 3_455
H37A H25A 3.0847 no 3_455
H37A H27B 2.8694 no 3_455
H37A H33B 3.4039 no 10_455
H37B C36 3.5852 no 2_555
H37B H24B 3.2034 no 3_455
H37B H27B 3.3092 no 3_455
H37B H36B 2.8844 no 2_555
H37B H37B 3.0636 no 2_555
H37B H37B 3.0636 no 3_555
H37B H39A 3.0362 no 2_555
H38A C12 3.2527 no 4_565
H38A C13 3.5293 no 4_565
H38A C29 3.3238 no 12_555
H38A H4A 2.9308 no 12_555
H38A H4C 2.8524 no 12_555
H38A H8 2.9655 no 4_565
H38A H9 3.4773 no 4_565
H38B O5 3.5289 no 3_455
H38B C14 3.5381 no 6_555
H38B C15 2.9147 no 6_555
H38B H8 3.0007 no 4_565
H38B H12 3.5643 no 6_555
H38B H13 2.4490 no 6_555
H39A H3B 3.5931 no 12_555
H39A H37B 3.0362 no 3_555
H39A H41B 3.0508 no 3_555
H39B C28 3.5788 no 12_555
H39B H1A 2.8710 no 12_555
H39B H3B 2.6734 no 12_555
H39B H6A 3.5600 no 10_455
H39B H10B 3.5112 no 10_455
H39B H32A 3.5032 no 10_455
H40 C11 3.3722 no 4_565
H40 C12 3.2678 no 4_565
H40 C13 3.4902 no 4_565
H40 C29 3.1700 no 12_555
H40 H4A 3.0757 no 12_555
H40 H4B 3.4492 no 12_555
H40 H4C 2.5398 no 12_555
H40 H8 3.5586 no 4_565
H41A C21 3.5700 no 3_455
H41A H6A 3.4972 no 10_455
H41A H19A 3.0267 no 3_455
H41A H22B 3.1398 no 3_455
H41A H24B 2.8035 no 3_455
H41B H19A 3.4762 no 3_455
H41B H24B 3.2287 no 3_455
H41B H39A 3.0508 no 2_555
H41B H41B 3.1405 no 2_555
H41B H41B 3.1405 no 3_555
H41B H42B 3.0691 no 2_555
H42A C28 3.5198 no 12_555
H42A H3B 2.6642 no 12_555
H42A H4C 3.5556 no 12_555
H42B H41B 3.0691 no 3_555
H43A H10B 3.4213 no 10_455
H43A H12 3.1598 no 6_555
H43A H13 3.2654 no 6_555
H43B O5 3.4836 no 3_455
H43B O6 3.4408 no 3_455
H43B H13 3.3316 no 6_555
H43B H19A 3.2872 no 3_455
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
S1 Pt1 S2 C16 -6.43(18) no . . .
S2 Pt1 S1 Cd1 -96.58(12) no . . .
S2 Pt1 S1 C11 4.48(18) no . . .
S1 Pt1 N1 C1 2.0(9) no . . .
S1 Pt1 N1 C5 -178.8(6) no . . .
N1 Pt1 S1 Cd1 84.4(4) no . . .
N1 Pt1 S1 C11 -174.6(4) no . . .
S2 Pt1 N2 C6 174.8(8) no . . .
S2 Pt1 N2 C10 -4.0(10) no . . .
N2 Pt1 S2 C16 172.3(4) no . . .
N1 Pt1 N2 C6 -6.0(8) no . . .
N1 Pt1 N2 C10 175.2(11) no . . .
N2 Pt1 N1 C1 -176.8(10) no . . .
N2 Pt1 N1 C5 2.4(7) no . . .
S1 Cd1 S1 Pt1 -163.32(9) no . 2_665 2_665
S1 Cd1 S1 C11 93.33(14) no . 2_665 2_665
S1 Cd1 S1 Pt1 75.22(12) no 2_665 . .
S1 Cd1 S1 C11 -28.14(15) no 2_665 . .
S1 Cd1 S1 Pt1 75.24(12) no . 3_565 3_565
S1 Cd1 S1 C11 -28.11(15) no . 3_565 3_565
S1 Cd1 S1 Pt1 -163.34(9) no 3_565 . .
S1 Cd1 S1 C11 93.31(14) no 3_565 . .
O1 Cd1 S1 Pt1 -44.04(11) no . . .
O1 Cd1 S1 C11 -147.40(9) no . . .
S1 Cd1 S1 Pt1 -163.30(9) no 2_665 3_565 3_565
S1 Cd1 S1 C11 93.34(14) no 2_665 3_565 3_565
S1 Cd1 S1 Pt1 75.21(12) no 3_565 2_665 2_665
S1 Cd1 S1 C11 -28.15(15) no 3_565 2_665 2_665
O1 Cd1 S1 Pt1 -44.05(11) no . 2_665 2_665
O1 Cd1 S1 C11 -147.40(9) no . 2_665 2_665
O1 Cd1 S1 Pt1 -44.06(11) no . 3_565 3_565
O1 Cd1 S1 C11 -147.41(9) no . 3_565 3_565
O2 Cl1 O2 O3 -126.4(16) no . 2_665 .
O2 Cl1 O2 O3 153.7(13) no 2_665 . 3_565
O2 Cl1 O2 O3 153.7(13) no . 3_565 2_665
O2 Cl1 O2 O3 -126.4(16) no 3_565 . 3_565
O2 Cl1 O3 O2 61.4(19) no . . 2_665
O3 Cl1 O2 O3 98.5(15) no . . 3_565
O2 Cl1 O3 O2 -38(3) no . 2_665 3_565
O3 Cl1 O2 O3 -91(3) no 2_665 . 3_565
O2 Cl1 O3 O2 0.0(14) no . 3_565 .
O3 Cl1 O2 O3 0.0(16) no 3_565 . 3_565
O2 Cl1 O2 O3 -126.3(16) no 2_665 3_565 2_665
O2 Cl1 O2 O3 153.6(13) no 3_565 2_665 .
O2 Cl1 O3 O2 0.0(14) no 2_665 . 2_665
O3 Cl1 O2 O3 0.0(16) no . 2_665 .
O2 Cl1 O3 O2 61.4(19) no 2_665 2_665 3_565
O3 Cl1 O2 O3 98.5(15) no 2_665 2_665 .
O2 Cl1 O3 O2 -38(3) no 2_665 3_565 .
O3 Cl1 O2 O3 -91(3) no 3_565 2_665 .
O2 Cl1 O3 O2 -38(3) no 3_565 . 2_665
O3 Cl1 O2 O3 -91(3) no . 3_565 2_665
O2 Cl1 O3 O2 0.0(14) no 3_565 2_665 3_565
O3 Cl1 O2 O3 0.0(16) no 2_665 3_565 2_665
O2 Cl1 O3 O2 61.4(19) no 3_565 3_565 .
O3 Cl1 O2 O3 98.5(15) no 3_565 3_565 2_665
O3 Cl1 O3 O2 132.8(13) no . 2_665 3_565
O3 Cl1 O3 O2 -111.6(14) no 2_665 . 2_665
O3 Cl1 O3 O2 -111.7(14) no . 3_565 .
O3 Cl1 O3 O2 132.9(13) no 3_565 . 2_665
O3 Cl1 O3 O2 132.8(13) no 2_665 3_565 .
O3 Cl1 O3 O2 -111.7(14) no 3_565 2_665 3_565
O4 Cl2 O5 O6 140(6) no . . .
O5 Cl2 O4 O7 139(8) no . . .
O4 Cl2 O6 O5 -72(11) no . . .
O6 Cl2 O4 O7 177(8) no . . .
O5 Cl2 O6 O5 0(8) no . . .
O6 Cl2 O5 O6 0(10) no . . .
O5 Cl2 O7 O4 -48(7) no . . .
O7 Cl2 O5 O6 150(5) no . . .
Pt1 S1 C11 C12 175.5(8) no . . .
Pt1 S1 C11 C16 -1.0(12) no . . .
Cd1 S1 C11 C12 -93.6(9) no . . .
Cd1 S1 C11 C16 89.8(10) no . . .
Pt1 S2 C16 C11 8.1(11) no . . .
Pt1 S2 C16 C15 -172.4(8) no . . .
Cl1 O2 O3 Cl1 0.00(6) no . 3_565 .
Cl2 O4 O7 Cl2 0.0(13) no . . .
Cl2 O5 O6 Cl2 0.0(10) no . . .
Pt1 N1 C1 C2 -179.0(8) no . . .
Pt1 N1 C5 C4 176.3(9) no . . .
Pt1 N1 C5 C6 1.2(15) no . . .
C1 N1 C5 C4 -4(2) no . . .
C1 N1 C5 C6 -179.5(12) no . . .
C5 N1 C1 C2 2(2) no . . .
Pt1 N2 C6 C5 8.4(16) no . . .
Pt1 N2 C6 C7 176.0(9) no . . .
Pt1 N2 C10 C9 178.0(10) no . . .
C6 N2 C10 C9 -1(3) no . . .
C10 N2 C6 C5 -172.7(13) no . . .
C10 N2 C6 C7 -5(3) no . . .
N1 C1 C2 C3 6(3) no . . .
C1 C2 C3 C4 -10(3) no . . .
C1 C2 C3 C17 176.9(12) no . . .
C2 C3 C4 C5 7(3) no . . .
C2 C3 C17 C18 172.4(15) no . . .
C4 C3 C17 C18 -1(3) no . . .
C17 C3 C4 C5 -179.6(16) no . . .
C3 C4 C5 N1 -0(3) no . . .
C3 C4 C5 C6 174.4(14) no . . .
N1 C5 C6 N2 -6.4(19) no . . .
N1 C5 C6 C7 -173.8(12) no . . .
C4 C5 C6 N2 179.2(14) no . . .
C4 C5 C6 C7 12(3) no . . .
N2 C6 C7 C8 7(3) no . . .
C5 C6 C7 C8 174.0(13) no . . .
C6 C7 C8 C9 -3(3) no . . .
C6 C7 C8 C30 -178.8(14) no . . .
C7 C8 C9 C10 -2(3) no . . .
C7 C8 C30 C31 -110(3) no . . .
C9 C8 C30 C31 75(3) no . . .
C30 C8 C9 C10 173.0(19) no . . .
C8 C9 C10 N2 5(3) no . . .
S1 C11 C12 C13 -175.8(9) no . . .
S1 C11 C16 S2 -4.9(18) no . . .
S1 C11 C16 C15 175.6(9) no . . .
C12 C11 C16 S2 178.8(12) no . . .
C12 C11 C16 C15 -1(3) no . . .
C16 C11 C12 C13 1(3) no . . .
C11 C12 C13 C14 1(3) no . . .
C12 C13 C14 C15 -2(3) no . . .
C13 C14 C15 C16 2(3) no . . .
C14 C15 C16 S2 179.8(12) no . . .
C14 C15 C16 C11 -1(2) no . . .
C3 C17 C18 C19 179.9(15) no . . .
C17 C18 C19 C20 -176.1(16) no . . .
C18 C19 C20 C21 173.8(16) no . . .
C19 C20 C21 C22 -174.9(17) no . . .
C20 C21 C22 C23 176.5(18) no . . .
C21 C22 C23 C24 177.8(18) no . . .
C22 C23 C24 C25 175(2) no . . .
C23 C24 C25 C26 -176.9(19) no . . .
C24 C25 C26 C27 -179(2) no . . .
C25 C26 C27 C28 178(2) no . . .
C26 C27 C28 C29 173(3) no . . .
C8 C30 C31 C32 -173.9(16) no . . .
C30 C31 C32 C33 -143(5) no . . .
C31 C32 C33 C34 175(4) no . . .
C32 C33 C34 C35 -138(6) no . . .
C33 C34 C35 C36 -179(4) no . . .
C34 C35 C36 C37 179(4) no . . .
C35 C36 C37 C38 174(3) no . . .
C36 C37 C38 C39 -177(4) no . . .
C37 C38 C39 C40 -171(4) no . . .
C38 C39 C40 C41 178(4) no . . .
C39 C40 C41 C42 -174(4) no . . .
