#------------------------------------------------------------------------------
#$Date: 2020-11-04 03:16:21 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258698 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518131.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_4518131
loop_
_publ_author_name
'Anderson, Craig M.'
'Coffey, Belle'
'Morales, Leslie'
'Greenberg, Matthew W.'
'Norman, Matthew'
'Weinstein, Michael'
'Brown, Garrett'
'Tanski, Joseph M.'
_publ_contact_author             'Craig Anderson'
_publ_section_title
;
 Platinum Complexes from C-H Activation of Sterically Hindered [C^N] Donor
 Benzothiophene Imine Ligands: Synthesis and Photophysical Properties.
;
_journal_issue                   41
_journal_name_full               'ACS omega'
_journal_page_first              26855
_journal_page_last               26863
_journal_paper_doi               10.1021/acsomega.0c03993
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C42 H32 N2 Pt S2'
_chemical_formula_sum            'C42 H32 N2 Pt S2'
_chemical_formula_weight         823.91
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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                93.1090(10)
_cell_angle_beta                 92.7120(10)
_cell_angle_gamma                91.7800(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9179(3)
_cell_length_b                   11.9722(3)
_cell_length_c                   13.8685(4)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      31.91
_cell_measurement_theta_min      2.19
_cell_volume                     1641.53(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28208
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    4.436
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_correction_T_min  0.3698
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 9865 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.020(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         20560
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                18977
_reflns_number_total             20560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao0c03993_si_002.cif
_cod_data_source_block           ca1615pt
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518131.cif.
;
_cod_original_sg_symbol_Hall     P1
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4518131
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.041151(11) -0.788385(10) 0.020165(9) 0.01508(5) Uani 1 1 d . . .
Pt2 Pt -0.037233(10) -0.211442(9) -0.014220(9) 0.01346(4) Uani 1 1 d . . .
S11 S -0.24468(15) -0.94240(13) 0.05114(11) 0.0227(3) Uani 1 1 d . . .
S12 S -0.16255(15) -0.89731(12) -0.16929(12) 0.0195(3) Uani 1 1 d . . .
S21 S 0.18492(14) -0.12298(12) 0.17301(11) 0.0186(3) Uani 1 1 d . . .
S22 S 0.22750(15) -0.03130(12) -0.03902(11) 0.0212(3) Uani 1 1 d . . .
N11 N 0.1368(4) -0.7921(3) 0.1612(3) 0.0181(8) Uani 1 1 d . . .
N12 N 0.1538(4) -0.6614(3) -0.0497(3) 0.0175(7) Uani 1 1 d . . .
N21 N -0.1942(4) -0.2888(3) 0.0651(3) 0.0169(7) Uani 1 1 d . . .
N22 N -0.0999(4) -0.2472(3) -0.1627(3) 0.0144(7) Uani 1 1 d . . .
C11 C -0.0394(6) -0.8071(5) -0.1127(5) 0.0163(11) Uani 1 1 d . . .
C12 C 0.0169(5) -0.7407(4) -0.1797(4) 0.0176(9) Uani 1 1 d . . .
C13 C -0.0374(5) -0.7595(4) -0.2778(4) 0.0203(10) Uani 1 1 d . . .
C14 C -0.1392(6) -0.8442(5) -0.2825(5) 0.0205(12) Uani 1 1 d . . .
C15 C -0.2096(7) -0.8770(6) -0.3705(5) 0.0257(14) Uani 1 1 d . . .
H15A H -0.2777 -0.9348 -0.3736 0.031 Uiso 1 1 calc R . .
C16 C -0.1773(7) -0.8235(6) -0.4516(5) 0.0301(14) Uani 1 1 d . . .
H16A H -0.2257 -0.8430 -0.5112 0.036 Uiso 1 1 calc R . .
C17 C -0.0737(6) -0.7402(4) -0.4482(4) 0.0282(10) Uani 1 1 d . . .
H17A H -0.0513 -0.7058 -0.5057 0.034 Uiso 1 1 calc R . .
C18 C -0.0042(5) -0.7080(4) -0.3621(3) 0.0244(9) Uani 1 1 d . . .
H18A H 0.0654 -0.6515 -0.3601 0.029 Uiso 1 1 calc R . .
C19 C 0.1190(4) -0.6610(4) -0.1419(3) 0.0179(8) Uani 1 1 d . . .
H19A H 0.1601 -0.6095 -0.1823 0.022 Uiso 1 1 calc R . .
C21 C 0.0936(6) -0.1200(5) -0.0789(5) 0.0170(12) Uani 1 1 d . . .
C22 C 0.0675(6) -0.1095(5) -0.1785(4) 0.0146(10) Uani 1 1 d . . .
C23 C 0.1513(6) -0.0288(5) -0.2222(5) 0.0179(11) Uani 1 1 d . . .
C24 C 0.2491(5) 0.0200(4) -0.1525(4) 0.0178(9) Uani 1 1 d . . .
C25 C 0.3416(5) 0.1029(4) -0.1763(4) 0.0261(10) Uani 1 1 d . . .
H25A H 0.4055 0.1356 -0.1290 0.031 Uiso 1 1 calc R . .
C26 C 0.3384(5) 0.1367(4) -0.2707(4) 0.0284(10) Uani 1 1 d . . .
H26A H 0.4009 0.1929 -0.2882 0.034 Uiso 1 1 calc R . .
C27 C 0.2441(5) 0.0888(4) -0.3400(4) 0.0248(10) Uani 1 1 d . . .
H27A H 0.2435 0.1128 -0.4042 0.030 Uiso 1 1 calc R . .
C28 C 0.1506(6) 0.0061(5) -0.3164(5) 0.0201(11) Uani 1 1 d . . .
H28A H 0.0871 -0.0260 -0.3642 0.024 Uiso 1 1 calc R . .
C29 C -0.0345(5) -0.1860(4) -0.2196(3) 0.0170(8) Uani 1 1 d . . .
H29A H -0.0542 -0.1919 -0.2874 0.020 Uiso 1 1 calc R . .
C110 C 0.2365(4) -0.5643(3) -0.0031(3) 0.0175(8) Uani 1 1 d . . .
H11A H 0.3109 -0.5949 0.0377 0.021 Uiso 1 1 calc R . .
C111 C 0.1444(4) -0.5004(4) 0.0640(3) 0.0209(8) Uani 1 1 d . . .
H11B H 0.1034 -0.5523 0.1073 0.031 Uiso 1 1 calc R . .
H11C H 0.0732 -0.4660 0.0254 0.031 Uiso 1 1 calc R . .
H11D H 0.1975 -0.4419 0.1023 0.031 Uiso 1 1 calc R . .
C112 C 0.3009(4) -0.4938(3) -0.0785(3) 0.0162(7) Uani 1 1 d . . .
C113 C 0.2461(4) -0.3957(4) -0.1057(3) 0.0184(8) Uani 1 1 d . . .
H11E H 0.1782 -0.3630 -0.0683 0.022 Uiso 1 1 calc R . .
C114 C 0.2884(5) -0.3423(4) -0.1880(4) 0.0213(8) Uani 1 1 d . . .
H11F H 0.2519 -0.2727 -0.2036 0.026 Uiso 1 1 calc R . .
C115 C 0.3815(5) -0.3903(5) -0.2450(4) 0.0238(11) Uani 1 1 d . . .
H11G H 0.4033 -0.3579 -0.3036 0.029 Uiso 1 1 calc R . .
C116 C 0.4457(6) -0.4885(5) -0.2168(5) 0.0218(12) Uani 1 1 d . . .
C117 C 0.5451(6) -0.5379(6) -0.2760(5) 0.0249(13) Uani 1 1 d . . .
H11H H 0.5641 -0.5082 -0.3362 0.030 Uiso 1 1 calc R . .
C118 C 0.6125(6) -0.6284(5) -0.2447(5) 0.0316(15) Uani 1 1 d . . .
H11I H 0.6782 -0.6614 -0.2839 0.038 Uiso 1 1 calc R . .
C119 C 0.5864(5) -0.6725(4) -0.1569(5) 0.0307(12) Uani 1 1 d . . .
H11J H 0.6379 -0.7324 -0.1346 0.037 Uiso 1 1 calc R . .
C120 C 0.4862(5) -0.6300(4) -0.1020(4) 0.0244(9) Uani 1 1 d . . .
H12A H 0.4667 -0.6636 -0.0436 0.029 Uiso 1 1 calc R . .
C121 C 0.4118(5) -0.5380(4) -0.1299(4) 0.0187(9) Uani 1 1 d . . .
C122 C -0.0852(6) -0.8867(5) 0.0862(5) 0.0168(12) Uani 1 1 d . . .
C123 C -0.0567(6) -0.9026(5) 0.1814(5) 0.0186(12) Uani 1 1 d . . .
C124 C -0.1599(6) -0.9604(5) 0.2302(5) 0.0185(11) Uani 1 1 d . . .
C125 C -0.2721(5) -0.9872(4) 0.1667(4) 0.0232(11) Uani 1 1 d . . .
C126 C -0.3870(5) -1.0441(4) 0.1958(4) 0.0251(9) Uani 1 1 d . . .
H12B H -0.4625 -1.0618 0.1523 0.030 Uiso 1 1 calc R . .
C127 C -0.3860(5) -1.0739(4) 0.2917(4) 0.0279(10) Uani 1 1 d . . .
H12C H -0.4619 -1.1140 0.3135 0.033 Uiso 1 1 calc R . .
C128 C -0.2771(5) -1.0466(4) 0.3563(4) 0.0278(11) Uani 1 1 d . . .
H12D H -0.2805 -1.0665 0.4215 0.033 Uiso 1 1 calc R . .
C129 C -0.1642(7) -0.9909(5) 0.3266(5) 0.0245(13) Uani 1 1 d . . .
H12E H -0.0897 -0.9731 0.3709 0.029 Uiso 1 1 calc R . .
C130 C 0.0711(5) -0.8537(4) 0.2186(3) 0.0180(8) Uani 1 1 d . . .
H13A H 0.1056 -0.8659 0.2821 0.022 Uiso 1 1 calc R . .
C131 C 0.2764(4) -0.7482(4) 0.1895(3) 0.0183(8) Uani 1 1 d . . .
H13B H 0.2797 -0.6673 0.1747 0.022 Uiso 1 1 calc R . .
C132 C 0.3735(4) -0.8075(4) 0.1223(3) 0.0224(9) Uani 1 1 d . . .
H13C H 0.3461 -0.7956 0.0549 0.034 Uiso 1 1 calc R . .
H13D H 0.3707 -0.8878 0.1326 0.034 Uiso 1 1 calc R . .
H13E H 0.4655 -0.7768 0.1365 0.034 Uiso 1 1 calc R . .
C133 C 0.3160(4) -0.7532(4) 0.2971(3) 0.0179(8) Uani 1 1 d . . .
C134 C 0.4056(5) -0.8283(4) 0.3298(4) 0.0219(9) Uani 1 1 d . . .
H13F H 0.4356 -0.8851 0.2861 0.026 Uiso 1 1 calc R . .
C135 C 0.4548(5) -0.8234(4) 0.4275(4) 0.0257(9) Uani 1 1 d . . .
H13G H 0.5153 -0.8777 0.4493 0.031 Uiso 1 1 calc R . .
C136 C 0.4156(5) -0.7414(5) 0.4897(4) 0.0275(10) Uani 1 1 d . . .
H13H H 0.4530 -0.7363 0.5542 0.033 Uiso 1 1 calc R . .
C137 C 0.3202(5) -0.6633(4) 0.4608(4) 0.0242(9) Uani 1 1 d . . .
C138 C 0.2778(6) -0.5758(5) 0.5252(4) 0.0330(12) Uani 1 1 d . . .
H13I H 0.3148 -0.5689 0.5898 0.040 Uiso 1 1 calc R . .
C139 C 0.1848(6) -0.5017(5) 0.4951(4) 0.0363(12) Uani 1 1 d . . .
H13J H 0.1589 -0.4433 0.5387 0.044 Uiso 1 1 calc R . .
C140 C 0.1268(6) -0.5109(4) 0.4003(4) 0.0317(11) Uani 1 1 d . . .
H14A H 0.0614 -0.4595 0.3802 0.038 Uiso 1 1 calc R . .
C141 C 0.1657(5) -0.5951(4) 0.3370(4) 0.0224(9) Uani 1 1 d . . .
H14B H 0.1241 -0.6023 0.2737 0.027 Uiso 1 1 calc R . .
C142 C 0.2650(5) -0.6707(4) 0.3628(3) 0.0198(8) Uani 1 1 d . . .
C210 C -0.1809(4) -0.3466(3) -0.2020(3) 0.0171(7) Uani 1 1 d . . .
H21A H -0.2683 -0.3451 -0.1689 0.021 Uiso 1 1 calc R . .
C211 C -0.1085(5) -0.4493(4) -0.1685(4) 0.0241(9) Uani 1 1 d . . .
H21B H -0.0925 -0.4425 -0.0982 0.036 Uiso 1 1 calc R . .
H21C H -0.0219 -0.4546 -0.1995 0.036 Uiso 1 1 calc R . .
H21D H -0.1646 -0.5167 -0.1865 0.036 Uiso 1 1 calc R . .
C212 C -0.2173(4) -0.3494(4) -0.3106(3) 0.0181(8) Uani 1 1 d . . .
C213 C -0.1701(5) -0.4301(4) -0.3723(4) 0.0239(10) Uani 1 1 d . . .
H21E H -0.1035 -0.4789 -0.3494 0.029 Uiso 1 1 calc R . .
C214 C -0.2194(6) -0.4425(5) -0.4711(4) 0.0320(11) Uani 1 1 d . . .
H21F H -0.1853 -0.4989 -0.5133 0.038 Uiso 1 1 calc R . .
C215 C -0.3141(6) -0.3739(5) -0.5043(4) 0.0327(12) Uani 1 1 d . . .
H21G H -0.3486 -0.3848 -0.5694 0.039 Uiso 1 1 calc R . .
C216 C -0.3633(5) -0.2864(5) -0.4452(4) 0.0247(10) Uani 1 1 d . . .
C217 C -0.4617(5) -0.2135(6) -0.4790(4) 0.0339(13) Uani 1 1 d . . .
H21H H -0.4981 -0.2244 -0.5435 0.041 Uiso 1 1 calc R . .
C218 C -0.5057(5) -0.1281(5) -0.4217(4) 0.0339(12) Uani 1 1 d . . .
H21I H -0.5696 -0.0785 -0.4470 0.041 Uiso 1 1 calc R . .
C219 C -0.4569(5) -0.1127(5) -0.3247(4) 0.0306(11) Uani 1 1 d . . .
H21J H -0.4893 -0.0538 -0.2844 0.037 Uiso 1 1 calc R . .
C220 C -0.3619(5) -0.1832(4) -0.2881(4) 0.0225(9) Uani 1 1 d . . .
H22A H -0.3287 -0.1713 -0.2229 0.027 Uiso 1 1 calc R . .
C221 C -0.3132(4) -0.2729(4) -0.3459(3) 0.0182(8) Uani 1 1 d . . .
C222 C 0.0365(6) -0.1840(5) 0.1198(5) 0.0165(11) Uani 1 1 d . . .
C223 C -0.0408(5) -0.2255(4) 0.1910(4) 0.0163(9) Uani 1 1 d . . .
C224 C 0.0151(5) -0.2110(4) 0.2876(4) 0.0178(10) Uani 1 1 d . . .
C225 C 0.1422(6) -0.1526(5) 0.2909(5) 0.0175(11) Uani 1 1 d . . .
C226 C 0.2160(7) -0.1268(7) 0.3774(5) 0.0281(15) Uani 1 1 d . . .
H22B H 0.3012 -0.0880 0.3784 0.034 Uiso 1 1 calc R . .
C227 C 0.1614(7) -0.1593(7) 0.4623(5) 0.0314(15) Uani 1 1 d . . .
H22C H 0.2100 -0.1426 0.5223 0.038 Uiso 1 1 calc R . .
C228 C 0.0371(5) -0.2157(5) 0.4608(4) 0.0280(11) Uani 1 1 d . . .
H22D H 0.0019 -0.2373 0.5198 0.034 Uiso 1 1 calc R . .
C229 C -0.0363(5) -0.2408(4) 0.3753(3) 0.0220(8) Uani 1 1 d . . .
H22E H -0.1220 -0.2784 0.3757 0.026 Uiso 1 1 calc R . .
C230 C -0.1685(4) -0.2753(3) 0.1578(3) 0.0175(8) Uani 1 1 d . . .
H23A H -0.2328 -0.2979 0.2022 0.021 Uiso 1 1 calc R . .
C231 C -0.3308(4) -0.3347(4) 0.0278(3) 0.0181(8) Uani 1 1 d . . .
H23B H -0.3163 -0.3969 -0.0213 0.022 Uiso 1 1 calc R . .
C232 C -0.3998(4) -0.2418(4) -0.0240(3) 0.0203(8) Uani 1 1 d . . .
H23C H -0.3356 -0.2056 -0.0650 0.030 Uiso 1 1 calc R . .
H23D H -0.4312 -0.1864 0.0237 0.030 Uiso 1 1 calc R . .
H23E H -0.4771 -0.2734 -0.0642 0.030 Uiso 1 1 calc R . .
C233 C -0.4116(5) -0.3832(4) 0.1078(3) 0.0180(8) Uani 1 1 d . . .
C234 C -0.5227(5) -0.3314(4) 0.1420(4) 0.0209(9) Uani 1 1 d . . .
H23F H -0.5575 -0.2697 0.1097 0.025 Uiso 1 1 calc R . .
C235 C -0.5866(6) -0.3680(5) 0.2246(4) 0.0245(12) Uani 1 1 d . . .
H23G H -0.6640 -0.3314 0.2465 0.029 Uiso 1 1 calc R . .
C236 C -0.5377(6) -0.4548(6) 0.2726(5) 0.0230(13) Uani 1 1 d . . .
H23H H -0.5786 -0.4763 0.3296 0.028 Uiso 1 1 calc R . .
C237 C -0.4262(6) -0.5141(5) 0.2387(4) 0.0179(11) Uani 1 1 d . . .
C238 C -0.3733(6) -0.6046(5) 0.2891(4) 0.0262(11) Uani 1 1 d . . .
H23I H -0.4138 -0.6267 0.3461 0.031 Uiso 1 1 calc R . .
C239 C -0.2646(6) -0.6600(4) 0.2564(4) 0.0328(11) Uani 1 1 d . . .
H23J H -0.2287 -0.7192 0.2915 0.039 Uiso 1 1 calc R . .
C240 C -0.2057(6) -0.6300(4) 0.1709(4) 0.0313(11) Uani 1 1 d . . .
H24A H -0.1324 -0.6709 0.1474 0.038 Uiso 1 1 calc R . .
C241 C -0.2527(5) -0.5426(4) 0.1214(3) 0.0212(8) Uani 1 1 d . . .
H24B H -0.2107 -0.5232 0.0642 0.025 Uiso 1 1 calc R . .
C242 C -0.3636(5) -0.4797(4) 0.1536(3) 0.0163(8) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
_geom_angle_publ_flag
C11 Pt1 C122 99.4(3) . . ?
C11 Pt1 N11 171.87(19) . . ?
C122 Pt1 N11 77.9(2) . . ?
C11 Pt1 N12 79.2(2) . . ?
C122 Pt1 N12 170.69(19) . . ?
N11 Pt1 N12 104.68(14) . . ?
C21 Pt2 C222 98.6(3) . . ?
C21 Pt2 N22 78.8(2) . . ?
C222 Pt2 N22 174.8(2) . . ?
C21 Pt2 N21 171.3(2) . . ?
C222 Pt2 N21 79.0(2) . . ?
N22 Pt2 N21 104.23(14) . . ?
C122 S11 C125 92.5(3) . . ?
C11 S12 C14 92.8(3) . . ?
C222 S21 C225 93.7(3) . . ?
C21 S22 C24 93.8(3) . . ?
C130 N11 C131 120.5(4) . . ?
C130 N11 Pt1 113.3(3) . . ?
C131 N11 Pt1 125.3(3) . . ?
C19 N12 C110 118.9(4) . . ?
C19 N12 Pt1 111.5(3) . . ?
C110 N12 Pt1 128.0(3) . . ?
C230 N21 C231 119.3(4) . . ?
C230 N21 Pt2 111.3(3) . . ?
C231 N21 Pt2 128.5(3) . . ?
C29 N22 C210 120.3(4) . . ?
C29 N22 Pt2 112.0(3) . . ?
C210 N22 Pt2 126.0(3) . . ?
C12 C11 S12 109.9(5) . . ?
C12 C11 Pt1 115.9(4) . . ?
S12 C11 Pt1 134.0(4) . . ?
C11 C12 C19 115.5(5) . . ?
C11 C12 C13 115.6(5) . . ?
C19 C12 C13 128.9(5) . . ?
C18 C13 C14 119.5(5) . . ?
C18 C13 C12 130.4(5) . . ?
C14 C13 C12 110.0(5) . . ?
C13 C14 C15 121.1(6) . . ?
C13 C14 S12 111.7(5) . . ?
C15 C14 S12 127.3(6) . . ?
C16 C15 C14 118.3(7) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
C15 C16 C17 121.2(6) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C13 119.3(5) . . ?
C17 C18 H18A 120.4 . . ?
C13 C18 H18A 120.4 . . ?
N12 C19 C12 117.7(4) . . ?
N12 C19 H19A 121.2 . . ?
C12 C19 H19A 121.2 . . ?
C22 C21 S22 109.3(4) . . ?
C22 C21 Pt2 116.1(4) . . ?
S22 C21 Pt2 134.1(4) . . ?
C21 C22 C29 113.3(5) . . ?
C21 C22 C23 115.6(5) . . ?
C29 C22 C23 130.9(5) . . ?
C28 C23 C24 118.8(5) . . ?
C28 C23 C22 131.1(6) . . ?
C24 C23 C22 110.0(5) . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 S22 127.3(4) . . ?
C23 C24 S22 111.2(4) . . ?
C26 C25 C24 118.6(5) . . ?
C26 C25 H25A 120.7 . . ?
C24 C25 H25A 120.7 . . ?
C25 C26 C27 120.6(4) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C23 C28 C27 119.5(6) . . ?
C23 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
N22 C29 C22 118.5(4) . . ?
N22 C29 H29A 120.8 . . ?
C22 C29 H29A 120.8 . . ?
N12 C110 C111 106.8(3) . . ?
N12 C110 C112 111.6(3) . . ?
C111 C110 C112 114.7(3) . . ?
N12 C110 H11A 107.9 . . ?
C111 C110 H11A 107.9 . . ?
C112 C110 H11A 107.9 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C113 C112 C121 119.3(4) . . ?
C113 C112 C110 121.5(4) . . ?
C121 C112 C110 118.8(4) . . ?
C112 C113 C114 121.4(4) . . ?
C112 C113 H11E 119.3 . . ?
C114 C113 H11E 119.3 . . ?
C115 C114 C113 120.2(4) . . ?
C115 C114 H11F 119.9 . . ?
C113 C114 H11F 119.9 . . ?
C114 C115 C116 120.0(5) . . ?
C114 C115 H11G 120.0 . . ?
C116 C115 H11G 120.0 . . ?
C115 C116 C121 120.1(5) . . ?
C115 C116 C117 120.0(6) . . ?
C121 C116 C117 119.9(6) . . ?
C118 C117 C116 119.3(7) . . ?
C118 C117 H11H 120.4 . . ?
C116 C117 H11H 120.4 . . ?
C117 C118 C119 121.1(5) . . ?
C117 C118 H11I 119.4 . . ?
C119 C118 H11I 119.4 . . ?
C120 C119 C118 120.2(5) . . ?
C120 C119 H11J 119.9 . . ?
C118 C119 H11J 119.9 . . ?
C119 C120 C121 121.8(5) . . ?
C119 C120 H12A 119.1 . . ?
C121 C120 H12A 119.1 . . ?
C120 C121 C116 117.5(5) . . ?
C120 C121 C112 124.4(5) . . ?
C116 C121 C112 118.1(5) . . ?
C123 C122 S11 110.2(5) . . ?
C123 C122 Pt1 117.4(5) . . ?
S11 C122 Pt1 131.6(4) . . ?
C122 C123 C124 115.7(6) . . ?
C122 C123 C130 114.3(5) . . ?
C124 C123 C130 129.9(6) . . ?
C125 C124 C129 118.8(6) . . ?
C125 C124 C123 110.4(6) . . ?
C129 C124 C123 130.8(6) . . ?
C126 C125 C124 122.2(5) . . ?
C126 C125 S11 126.7(4) . . ?
C124 C125 S11 111.1(4) . . ?
C127 C126 C125 117.0(5) . . ?
C127 C126 H12B 121.5 . . ?
C125 C126 H12B 121.5 . . ?
C128 C127 C126 121.8(5) . . ?
C128 C127 H12C 119.1 . . ?
C126 C127 H12C 119.1 . . ?
C129 C128 C127 120.6(5) . . ?
C129 C128 H12D 119.7 . . ?
C127 C128 H12D 119.7 . . ?
C128 C129 C124 119.6(6) . . ?
C128 C129 H12E 120.2 . . ?
C124 C129 H12E 120.2 . . ?
N11 C130 C123 116.8(5) . . ?
N11 C130 H13A 121.6 . . ?
C123 C130 H13A 121.6 . . ?
N11 C131 C133 114.5(3) . . ?
N11 C131 C132 107.6(3) . . ?
C133 C131 C132 114.0(4) . . ?
N11 C131 H13B 106.7 . . ?
C133 C131 H13B 106.7 . . ?
C132 C131 H13B 106.7 . . ?
C131 C132 H13C 109.5 . . ?
C131 C132 H13D 109.5 . . ?
H13C C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13C C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C134 C133 C142 120.0(4) . . ?
C134 C133 C131 121.6(4) . . ?
C142 C133 C131 118.1(4) . . ?
C133 C134 C135 121.3(5) . . ?
C133 C134 H13F 119.3 . . ?
C135 C134 H13F 119.3 . . ?
C136 C135 C134 119.9(5) . . ?
C136 C135 H13G 120.0 . . ?
C134 C135 H13G 120.0 . . ?
C135 C136 C137 121.3(5) . . ?
C135 C136 H13H 119.3 . . ?
C137 C136 H13H 119.3 . . ?
C136 C137 C138 122.2(5) . . ?
C136 C137 C142 119.1(5) . . ?
C138 C137 C142 118.6(5) . . ?
C139 C138 C137 120.8(5) . . ?
C139 C138 H13I 119.6 . . ?
C137 C138 H13I 119.6 . . ?
C138 C139 C140 120.9(5) . . ?
C138 C139 H13J 119.6 . . ?
C140 C139 H13J 119.6 . . ?
C141 C140 C139 119.3(5) . . ?
C141 C140 H14A 120.3 . . ?
C139 C140 H14A 120.3 . . ?
C140 C141 C142 122.2(5) . . ?
C140 C141 H14B 118.9 . . ?
C142 C141 H14B 118.9 . . ?
C141 C142 C133 123.9(5) . . ?
C141 C142 C137 118.1(5) . . ?
C133 C142 C137 118.0(5) . . ?
N22 C210 C211 107.0(3) . . ?
N22 C210 C212 115.5(3) . . ?
C211 C210 C212 114.6(4) . . ?
N22 C210 H21A 106.4 . . ?
C211 C210 H21A 106.4 . . ?
C212 C210 H21A 106.4 . . ?
C210 C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C210 C211 H21D 109.5 . . ?
H21B C211 H21D 109.5 . . ?
H21C C211 H21D 109.5 . . ?
C213 C212 C221 119.6(4) . . ?
C213 C212 C210 121.2(4) . . ?
C221 C212 C210 118.9(4) . . ?
C212 C213 C214 121.1(5) . . ?
C212 C213 H21E 119.5 . . ?
C214 C213 H21E 119.5 . . ?
C215 C214 C213 119.9(5) . . ?
C215 C214 H21F 120.0 . . ?
C213 C214 H21F 120.0 . . ?
C214 C215 C216 121.7(5) . . ?
C214 C215 H21G 119.1 . . ?
C216 C215 H21G 119.1 . . ?
C215 C216 C217 122.5(5) . . ?
C215 C216 C221 118.6(5) . . ?
C217 C216 C221 119.0(5) . . ?
C218 C217 C216 121.7(5) . . ?
C218 C217 H21H 119.2 . . ?
C216 C217 H21H 119.2 . . ?
C217 C218 C219 120.2(5) . . ?
C217 C218 H21I 119.9 . . ?
C219 C218 H21I 119.9 . . ?
C220 C219 C218 120.1(5) . . ?
C220 C219 H21J 119.9 . . ?
C218 C219 H21J 119.9 . . ?
C219 C220 C221 121.3(5) . . ?
C219 C220 H22A 119.4 . . ?
C221 C220 H22A 119.4 . . ?
C220 C221 C212 123.3(4) . . ?
C220 C221 C216 117.7(4) . . ?
C212 C221 C216 119.0(5) . . ?
C223 C222 S21 109.1(4) . . ?
C223 C222 Pt2 116.0(4) . . ?
S21 C222 Pt2 134.8(4) . . ?
C222 C223 C224 116.3(5) . . ?
C222 C223 C230 115.2(5) . . ?
C224 C223 C230 128.5(4) . . ?
C229 C224 C225 117.8(5) . . ?
C229 C224 C223 131.0(5) . . ?
C225 C224 C223 111.2(5) . . ?
C226 C225 C224 122.0(6) . . ?
C226 C225 S21 128.3(5) . . ?
C224 C225 S21 109.7(4) . . ?
C227 C226 C225 118.0(7) . . ?
C227 C226 H22B 121.0 . . ?
C225 C226 H22B 121.0 . . ?
C228 C227 C226 121.0(6) . . ?
C228 C227 H22C 119.5 . . ?
C226 C227 H22C 119.5 . . ?
C229 C228 C227 121.1(5) . . ?
C229 C228 H22D 119.4 . . ?
C227 C228 H22D 119.4 . . ?
C228 C229 C224 120.1(5) . . ?
C228 C229 H22E 119.9 . . ?
C224 C229 H22E 119.9 . . ?
N21 C230 C223 118.0(4) . . ?
N21 C230 H23A 121.0 . . ?
C223 C230 H23A 121.0 . . ?
N21 C231 C232 107.0(3) . . ?
N21 C231 C233 112.0(3) . . ?
C232 C231 C233 114.4(4) . . ?
N21 C231 H23B 107.7 . . ?
C232 C231 H23B 107.7 . . ?
C233 C231 H23B 107.7 . . ?
C231 C232 H23C 109.5 . . ?
C231 C232 H23D 109.5 . . ?
H23C C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23C C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C234 C233 C242 119.2(4) . . ?
C234 C233 C231 121.6(4) . . ?
C242 C233 C231 119.0(4) . . ?
C233 C234 C235 121.4(5) . . ?
C233 C234 H23F 119.3 . . ?
C235 C234 H23F 119.3 . . ?
C236 C235 C234 120.3(5) . . ?
C236 C235 H23G 119.8 . . ?
C234 C235 H23G 119.8 . . ?
C235 C236 C237 120.8(6) . . ?
C235 C236 H23H 119.6 . . ?
C237 C236 H23H 119.6 . . ?
C236 C237 C238 121.2(6) . . ?
C236 C237 C242 119.1(5) . . ?
C238 C237 C242 119.6(5) . . ?
C239 C238 C237 120.6(5) . . ?
C239 C238 H23I 119.7 . . ?
C237 C238 H23I 119.7 . . ?
C238 C239 C240 120.3(5) . . ?
C238 C239 H23J 119.9 . . ?
C240 C239 H23J 119.9 . . ?
C241 C240 C239 120.7(5) . . ?
C241 C240 H24A 119.7 . . ?
C239 C240 H24A 119.7 . . ?
C240 C241 C242 121.5(4) . . ?
C240 C241 H24B 119.2 . . ?
C242 C241 H24B 119.2 . . ?
C241 C242 C233 123.8(4) . . ?
C241 C242 C237 117.2(5) . . ?
C233 C242 C237 118.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C11 1.972(7) . ?
Pt1 C122 1.982(6) . ?
Pt1 N11 2.136(4) . ?
Pt1 N12 2.158(4) . ?
Pt2 C21 1.953(6) . ?
Pt2 C222 1.972(6) . ?
Pt2 N22 2.139(4) . ?
Pt2 N21 2.162(4) . ?
S11 C122 1.735(6) . ?
S11 C125 1.748(6) . ?
S12 C11 1.735(6) . ?
S12 C14 1.749(7) . ?
S21 C222 1.737(6) . ?
S21 C225 1.759(6) . ?
S22 C21 1.725(6) . ?
S22 C24 1.740(5) . ?
N11 C130 1.298(6) . ?
N11 C131 1.493(6) . ?
N12 C19 1.309(5) . ?
N12 C110 1.499(5) . ?
N21 C230 1.299(5) . ?
N21 C231 1.504(5) . ?
N22 C29 1.290(6) . ?
N22 C210 1.479(5) . ?
C11 C12 1.382(8) . ?
C12 C19 1.431(6) . ?
C12 C13 1.443(7) . ?
C13 C18 1.399(7) . ?
C13 C14 1.405(9) . ?
C14 C15 1.408(10) . ?
C15 C16 1.370(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.406(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.381(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C21 C22 1.407(9) . ?
C22 C29 1.421(7) . ?
C22 C23 1.432(8) . ?
C23 C28 1.393(8) . ?
C23 C24 1.425(8) . ?
C24 C25 1.394(6) . ?
C25 C26 1.390(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.398(8) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C110 C111 1.527(6) . ?
C110 C112 1.530(6) . ?
C110 H11A 1.0000 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C112 C113 1.373(6) . ?
C112 C121 1.439(6) . ?
C113 C114 1.413(6) . ?
C113 H11E 0.9500 . ?
C114 C115 1.365(7) . ?
C114 H11F 0.9500 . ?
C115 C116 1.420(8) . ?
C115 H11G 0.9500 . ?
C116 C121 1.421(8) . ?
C116 C117 1.434(9) . ?
C117 C118 1.369(10) . ?
C117 H11H 0.9500 . ?
C118 C119 1.387(9) . ?
C118 H11I 0.9500 . ?
C119 C120 1.373(7) . ?
C119 H11J 0.9500 . ?
C120 C121 1.405(6) . ?
C120 H12A 0.9500 . ?
C122 C123 1.362(9) . ?
C123 C124 1.435(9) . ?
C123 C130 1.440(8) . ?
C124 C125 1.404(9) . ?
C124 C129 1.406(9) . ?
C125 C126 1.397(7) . ?
C126 C127 1.395(7) . ?
C126 H12B 0.9500 . ?
C127 C128 1.389(8) . ?
C127 H12C 0.9500 . ?
C128 C129 1.376(8) . ?
C128 H12D 0.9500 . ?
C129 H12E 0.9500 . ?
C130 H13A 0.9500 . ?
C131 C133 1.530(6) . ?
C131 C132 1.534(6) . ?
C131 H13B 1.0000 . ?
C132 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C133 C134 1.364(6) . ?
C133 C142 1.428(6) . ?
C134 C135 1.417(7) . ?
C134 H13F 0.9500 . ?
C135 C136 1.349(8) . ?
C135 H13G 0.9500 . ?
C136 C137 1.412(8) . ?
C136 H13H 0.9500 . ?
C137 C138 1.425(8) . ?
C137 C142 1.439(7) . ?
C138 C139 1.366(9) . ?
C138 H13I 0.9500 . ?
C139 C140 1.407(8) . ?
C139 H13J 0.9500 . ?
C140 C141 1.378(7) . ?
C140 H14A 0.9500 . ?
C141 C142 1.404(7) . ?
C141 H14B 0.9500 . ?
C210 C211 1.526(6) . ?
C210 C212 1.530(6) . ?
C210 H21A 1.0000 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C212 C213 1.365(7) . ?
C212 C221 1.430(6) . ?
C213 C214 1.431(7) . ?
C213 H21E 0.9500 . ?
C214 C215 1.348(9) . ?
C214 H21F 0.9500 . ?
C215 C216 1.408(8) . ?
C215 H21G 0.9500 . ?
C216 C217 1.410(8) . ?
C216 C221 1.441(6) . ?
C217 C218 1.356(9) . ?
C217 H21H 0.9500 . ?
C218 C219 1.408(8) . ?
C218 H21I 0.9500 . ?
C219 C220 1.381(7) . ?
C219 H21J 0.9500 . ?
C220 C221 1.416(7) . ?
C220 H22A 0.9500 . ?
C222 C223 1.382(8) . ?
C223 C224 1.425(7) . ?
C223 C230 1.428(6) . ?
C224 C229 1.401(7) . ?
C224 C225 1.420(8) . ?
C225 C226 1.391(9) . ?
C226 C227 1.388(10) . ?
C226 H22B 0.9500 . ?
C227 C228 1.386(9) . ?
C227 H22C 0.9500 . ?
C228 C229 1.375(7) . ?
C228 H22D 0.9500 . ?
C229 H22E 0.9500 . ?
C230 H23A 0.9500 . ?
C231 C232 1.521(6) . ?
C231 C233 1.528(6) . ?
C231 H23B 1.0000 . ?
C232 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C233 C234 1.372(7) . ?
C233 C242 1.432(6) . ?
C234 C235 1.418(7) . ?
C234 H23F 0.9500 . ?
C235 C236 1.354(9) . ?
C235 H23G 0.9500 . ?
C236 C237 1.417(9) . ?
C236 H23H 0.9500 . ?
C237 C238 1.422(8) . ?
C237 C242 1.434(7) . ?
C238 C239 1.367(8) . ?
C238 H23I 0.9500 . ?
C239 C240 1.404(8) . ?
C239 H23J 0.9500 . ?
C240 C241 1.364(7) . ?
C240 H24A 0.9500 . ?
C241 C242 1.427(6) . ?
C241 H24B 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Pt1 N11 C130 -71.0(17) . . . . ?
C122 Pt1 N11 C130 0.5(4) . . . . ?
N12 Pt1 N11 C130 171.3(3) . . . . ?
C11 Pt1 N11 C131 98.0(16) . . . . ?
C122 Pt1 N11 C131 169.5(4) . . . . ?
N12 Pt1 N11 C131 -19.7(4) . . . . ?
C11 Pt1 N12 C19 -2.0(3) . . . . ?
C122 Pt1 N12 C19 -84.4(14) . . . . ?
N11 Pt1 N12 C19 170.7(3) . . . . ?
C11 Pt1 N12 C110 163.1(4) . . . . ?
C122 Pt1 N12 C110 80.7(14) . . . . ?
N11 Pt1 N12 C110 -24.2(4) . . . . ?
C21 Pt2 N21 C230 -71.5(15) . . . . ?
C222 Pt2 N21 C230 3.2(3) . . . . ?
N22 Pt2 N21 C230 179.0(3) . . . . ?
C21 Pt2 N21 C231 97.2(15) . . . . ?
C222 Pt2 N21 C231 171.9(4) . . . . ?
N22 Pt2 N21 C231 -12.3(4) . . . . ?
C21 Pt2 N22 C29 -6.5(4) . . . . ?
C222 Pt2 N22 C29 -67(3) . . . . ?
N21 Pt2 N22 C29 165.1(3) . . . . ?
C21 Pt2 N22 C210 158.6(4) . . . . ?
C222 Pt2 N22 C210 98(3) . . . . ?
N21 Pt2 N22 C210 -29.7(4) . . . . ?
C14 S12 C11 C12 -0.7(4) . . . . ?
C14 S12 C11 Pt1 -175.8(5) . . . . ?
C122 Pt1 C11 C12 174.3(4) . . . . ?
N11 Pt1 C11 C12 -115.7(15) . . . . ?
N12 Pt1 C11 C12 3.7(4) . . . . ?
C122 Pt1 C11 S12 -10.8(5) . . . . ?
N11 Pt1 C11 S12 59.2(19) . . . . ?
N12 Pt1 C11 S12 178.6(5) . . . . ?
S12 C11 C12 C19 179.1(4) . . . . ?
Pt1 C11 C12 C19 -4.8(6) . . . . ?
S12 C11 C12 C13 0.5(6) . . . . ?
Pt1 C11 C12 C13 176.6(4) . . . . ?
C11 C12 C13 C18 -179.9(5) . . . . ?
C19 C12 C13 C18 1.7(9) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C19 C12 C13 C14 -178.3(5) . . . . ?
C18 C13 C14 C15 -0.9(8) . . . . ?
C12 C13 C14 C15 179.1(5) . . . . ?
C18 C13 C14 S12 179.4(4) . . . . ?
C12 C13 C14 S12 -0.6(6) . . . . ?
C11 S12 C14 C13 0.8(5) . . . . ?
C11 S12 C14 C15 -178.9(6) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
S12 C14 C15 C16 179.0(5) . . . . ?
C14 C15 C16 C17 2.0(10) . . . . ?
C15 C16 C17 C18 -1.8(10) . . . . ?
C16 C17 C18 C13 0.3(8) . . . . ?
C14 C13 C18 C17 1.0(8) . . . . ?
C12 C13 C18 C17 -179.0(5) . . . . ?
C110 N12 C19 C12 -166.6(4) . . . . ?
Pt1 N12 C19 C12 0.0(5) . . . . ?
C11 C12 C19 N12 3.0(7) . . . . ?
C13 C12 C19 N12 -178.6(5) . . . . ?
C24 S22 C21 C22 0.2(4) . . . . ?
C24 S22 C21 Pt2 -170.2(4) . . . . ?
C222 Pt2 C21 C22 -174.4(4) . . . . ?
N22 Pt2 C21 C22 10.2(4) . . . . ?
N21 Pt2 C21 C22 -101.2(14) . . . . ?
C222 Pt2 C21 S22 -4.5(5) . . . . ?
N22 Pt2 C21 S22 -179.9(5) . . . . ?
N21 Pt2 C21 S22 68.7(16) . . . . ?
S22 C21 C22 C29 175.3(4) . . . . ?
Pt2 C21 C22 C29 -12.4(6) . . . . ?
S22 C21 C22 C23 -1.7(7) . . . . ?
Pt2 C21 C22 C23 170.6(4) . . . . ?
C21 C22 C23 C28 -177.2(6) . . . . ?
C29 C22 C23 C28 6.4(11) . . . . ?
C21 C22 C23 C24 2.7(7) . . . . ?
C29 C22 C23 C24 -173.7(5) . . . . ?
C28 C23 C24 C25 1.2(8) . . . . ?
C22 C23 C24 C25 -178.7(5) . . . . ?
C28 C23 C24 S22 177.5(4) . . . . ?
C22 C23 C24 S22 -2.4(6) . . . . ?
C21 S22 C24 C25 177.3(5) . . . . ?
C21 S22 C24 C23 1.3(4) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
S22 C24 C25 C26 -176.6(4) . . . . ?
C24 C25 C26 C27 0.2(8) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C24 C23 C28 C27 -0.8(8) . . . . ?
C22 C23 C28 C27 179.1(6) . . . . ?
C26 C27 C28 C23 0.2(9) . . . . ?
C210 N22 C29 C22 -164.4(4) . . . . ?
Pt2 N22 C29 C22 1.7(6) . . . . ?
C21 C22 C29 N22 6.5(7) . . . . ?
C23 C22 C29 N22 -177.0(5) . . . . ?
C19 N12 C110 C111 109.9(4) . . . . ?
Pt1 N12 C110 C111 -54.2(4) . . . . ?
C19 N12 C110 C112 -16.1(5) . . . . ?
Pt1 N12 C110 C112 179.8(3) . . . . ?
N12 C110 C112 C113 100.0(5) . . . . ?
C111 C110 C112 C113 -21.5(6) . . . . ?
N12 C110 C112 C121 -72.6(5) . . . . ?
C111 C110 C112 C121 165.9(4) . . . . ?
C121 C112 C113 C114 5.5(6) . . . . ?
C110 C112 C113 C114 -167.1(4) . . . . ?
C112 C113 C114 C115 2.8(7) . . . . ?
C113 C114 C115 C116 -6.0(8) . . . . ?
C114 C115 C116 C121 0.9(8) . . . . ?
C114 C115 C116 C117 -179.0(6) . . . . ?
C115 C116 C117 C118 175.8(6) . . . . ?
C121 C116 C117 C118 -4.1(9) . . . . ?
C116 C117 C118 C119 -0.2(9) . . . . ?
C117 C118 C119 C120 3.8(9) . . . . ?
C118 C119 C120 C121 -3.1(8) . . . . ?
C119 C120 C121 C116 -1.2(7) . . . . ?
C119 C120 C121 C112 176.3(5) . . . . ?
C115 C116 C121 C120 -175.1(5) . . . . ?
C117 C116 C121 C120 4.7(8) . . . . ?
C115 C116 C121 C112 7.2(8) . . . . ?
C117 C116 C121 C112 -172.9(5) . . . . ?
C113 C112 C121 C120 172.2(4) . . . . ?
C110 C112 C121 C120 -15.0(7) . . . . ?
C113 C112 C121 C116 -10.3(7) . . . . ?
C110 C112 C121 C116 162.5(4) . . . . ?
C125 S11 C122 C123 0.0(5) . . . . ?
C125 S11 C122 Pt1 -169.0(4) . . . . ?
C11 Pt1 C122 C123 175.4(5) . . . . ?
N11 Pt1 C122 C123 3.2(4) . . . . ?
N12 Pt1 C122 C123 -103.9(14) . . . . ?
C11 Pt1 C122 S11 -16.3(5) . . . . ?
N11 Pt1 C122 S11 171.5(5) . . . . ?
N12 Pt1 C122 S11 64.5(16) . . . . ?
S11 C122 C123 C124 0.5(7) . . . . ?
Pt1 C122 C123 C124 171.2(4) . . . . ?
S11 C122 C123 C130 -176.8(4) . . . . ?
Pt1 C122 C123 C130 -6.1(7) . . . . ?
C122 C123 C124 C125 -0.9(7) . . . . ?
C130 C123 C124 C125 175.9(5) . . . . ?
C122 C123 C124 C129 179.8(6) . . . . ?
C130 C123 C124 C129 -3.3(10) . . . . ?
C129 C124 C125 C126 -0.8(8) . . . . ?
C123 C124 C125 C126 179.9(5) . . . . ?
C129 C124 C125 S11 -179.8(4) . . . . ?
C123 C124 C125 S11 0.9(6) . . . . ?
C122 S11 C125 C126 -179.5(5) . . . . ?
C122 S11 C125 C124 -0.5(4) . . . . ?
C124 C125 C126 C127 -0.1(8) . . . . ?
S11 C125 C126 C127 178.7(4) . . . . ?
C125 C126 C127 C128 1.2(8) . . . . ?
C126 C127 C128 C129 -1.5(8) . . . . ?
C127 C128 C129 C124 0.6(8) . . . . ?
C125 C124 C129 C128 0.5(8) . . . . ?
C123 C124 C129 C128 179.7(6) . . . . ?
C131 N11 C130 C123 -173.4(4) . . . . ?
Pt1 N11 C130 C123 -3.8(6) . . . . ?
C122 C123 C130 N11 6.5(7) . . . . ?
C124 C123 C130 N11 -170.4(5) . . . . ?
C130 N11 C131 C133 -16.3(6) . . . . ?
Pt1 N11 C131 C133 175.5(3) . . . . ?
C130 N11 C131 C132 111.6(5) . . . . ?
Pt1 N11 C131 C132 -56.6(4) . . . . ?
N11 C131 C133 C134 107.6(5) . . . . ?
C132 C131 C133 C134 -17.0(6) . . . . ?
N11 C131 C133 C142 -77.4(5) . . . . ?
C132 C131 C133 C142 158.0(4) . . . . ?
C142 C133 C134 C135 -3.0(7) . . . . ?
C131 C133 C134 C135 171.9(4) . . . . ?
C133 C134 C135 C136 -1.7(7) . . . . ?
C134 C135 C136 C137 3.5(7) . . . . ?
C135 C136 C137 C138 -179.7(5) . . . . ?
C135 C136 C137 C142 -0.7(7) . . . . ?
C136 C137 C138 C139 -179.7(5) . . . . ?
C142 C137 C138 C139 1.3(7) . . . . ?
C137 C138 C139 C140 1.0(8) . . . . ?
C138 C139 C140 C141 -0.7(8) . . . . ?
C139 C140 C141 C142 -2.0(8) . . . . ?
C140 C141 C142 C133 -174.7(4) . . . . ?
C140 C141 C142 C137 4.2(7) . . . . ?
C134 C133 C142 C141 -175.5(4) . . . . ?
C131 C133 C142 C141 9.4(6) . . . . ?
C134 C133 C142 C137 5.6(6) . . . . ?
C131 C133 C142 C137 -169.4(4) . . . . ?
C136 C137 C142 C141 177.2(4) . . . . ?
C138 C137 C142 C141 -3.7(6) . . . . ?
C136 C137 C142 C133 -3.9(6) . . . . ?
C138 C137 C142 C133 175.2(4) . . . . ?
C29 N22 C210 C211 110.3(5) . . . . ?
Pt2 N22 C210 C211 -53.8(5) . . . . ?
C29 N22 C210 C212 -18.5(6) . . . . ?
Pt2 N22 C210 C212 177.4(3) . . . . ?
N22 C210 C212 C213 115.9(5) . . . . ?
C211 C210 C212 C213 -9.1(6) . . . . ?
N22 C210 C212 C221 -70.5(5) . . . . ?
C211 C210 C212 C221 164.6(4) . . . . ?
C221 C212 C213 C214 -2.7(7) . . . . ?
C210 C212 C213 C214 170.9(4) . . . . ?
C212 C213 C214 C215 -0.2(8) . . . . ?
C213 C214 C215 C216 2.5(8) . . . . ?
C214 C215 C216 C217 179.5(5) . . . . ?
C214 C215 C216 C221 -1.9(7) . . . . ?
C215 C216 C217 C218 -178.4(5) . . . . ?
C221 C216 C217 C218 3.0(7) . . . . ?
C216 C217 C218 C219 -2.3(8) . . . . ?
C217 C218 C219 C220 1.3(8) . . . . ?
C218 C219 C220 C221 -1.0(7) . . . . ?
C219 C220 C221 C212 -178.5(4) . . . . ?
C219 C220 C221 C216 1.6(7) . . . . ?
C213 C212 C221 C220 -176.6(4) . . . . ?
C210 C212 C221 C220 9.6(6) . . . . ?
C213 C212 C221 C216 3.2(6) . . . . ?
C210 C212 C221 C216 -170.5(4) . . . . ?
C215 C216 C221 C220 178.8(4) . . . . ?
C217 C216 C221 C220 -2.5(6) . . . . ?
C215 C216 C221 C212 -1.0(6) . . . . ?
C217 C216 C221 C212 177.6(4) . . . . ?
C225 S21 C222 C223 -0.3(4) . . . . ?
C225 S21 C222 Pt2 -177.0(5) . . . . ?
C21 Pt2 C222 C223 172.3(4) . . . . ?
N22 Pt2 C222 C223 -128(2) . . . . ?
N21 Pt2 C222 C223 0.8(4) . . . . ?
C21 Pt2 C222 S21 -11.2(5) . . . . ?
N22 Pt2 C222 S21 48(3) . . . . ?
N21 Pt2 C222 S21 177.3(5) . . . . ?
S21 C222 C223 C224 -0.5(6) . . . . ?
Pt2 C222 C223 C224 176.9(4) . . . . ?
S21 C222 C223 C230 178.1(4) . . . . ?
Pt2 C222 C223 C230 -4.5(6) . . . . ?
C222 C223 C224 C229 178.9(5) . . . . ?
C230 C223 C224 C229 0.5(9) . . . . ?
C222 C223 C224 C225 1.3(7) . . . . ?
C230 C223 C224 C225 -177.2(5) . . . . ?
C229 C224 C225 C226 1.1(8) . . . . ?
C223 C224 C225 C226 179.0(6) . . . . ?
C229 C224 C225 S21 -179.4(4) . . . . ?
C223 C224 C225 S21 -1.4(6) . . . . ?
C222 S21 C225 C226 -179.5(6) . . . . ?
C222 S21 C225 C224 1.0(4) . . . . ?
C224 C225 C226 C227 -0.3(10) . . . . ?
S21 C225 C226 C227 -179.8(6) . . . . ?
C225 C226 C227 C228 -0.1(11) . . . . ?
C226 C227 C228 C229 -0.3(10) . . . . ?
C227 C228 C229 C224 1.0(8) . . . . ?
C225 C224 C229 C228 -1.4(7) . . . . ?
C223 C224 C229 C228 -178.9(5) . . . . ?
C231 N21 C230 C223 -176.4(4) . . . . ?
Pt2 N21 C230 C223 -6.6(5) . . . . ?
C222 C223 C230 N21 7.6(6) . . . . ?
C224 C223 C230 N21 -174.0(5) . . . . ?
C230 N21 C231 C232 113.7(4) . . . . ?
Pt2 N21 C231 C232 -54.2(5) . . . . ?
C230 N21 C231 C233 -12.4(6) . . . . ?
Pt2 N21 C231 C233 179.7(3) . . . . ?
N21 C231 C233 C234 109.4(5) . . . . ?
C232 C231 C233 C234 -12.6(6) . . . . ?
N21 C231 C233 C242 -65.3(5) . . . . ?
C232 C231 C233 C242 172.7(4) . . . . ?
C242 C233 C234 C235 3.3(7) . . . . ?
C231 C233 C234 C235 -171.4(5) . . . . ?
C233 C234 C235 C236 0.8(8) . . . . ?
C234 C235 C236 C237 -3.0(9) . . . . ?
C235 C236 C237 C238 179.3(6) . . . . ?
C235 C236 C237 C242 1.1(9) . . . . ?
C236 C237 C238 C239 -179.1(6) . . . . ?
C242 C237 C238 C239 -1.0(9) . . . . ?
C237 C238 C239 C240 -1.5(9) . . . . ?
C238 C239 C240 C241 2.4(9) . . . . ?
C239 C240 C241 C242 -0.7(8) . . . . ?
C240 C241 C242 C233 176.0(5) . . . . ?
C240 C241 C242 C237 -1.7(7) . . . . ?
C234 C233 C242 C241 177.3(4) . . . . ?
C231 C233 C242 C241 -7.9(6) . . . . ?
C234 C233 C242 C237 -5.0(7) . . . . ?
C231 C233 C242 C237 169.8(4) . . . . ?
C236 C237 C242 C241 -179.3(5) . . . . ?
C238 C237 C242 C241 2.5(8) . . . . ?
C236 C237 C242 C233 2.9(8) . . . . ?
C238 C237 C242 C233 -175.3(5) . . . . ?
