#------------------------------------------------------------------------------
#$Date: 2018-08-29 02:34:38 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301000.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_4301000
loop_
_publ_author_name
'Zhao, Xiaoming'
'Cardolaccia, Thomas'
'Farley, Richard T.'
'Abboud, Khalil A.'
'Schanze, Kirk S.'
_publ_section_title
;
 A Platinum Acetylide Polymer with Sterically Demanding Substituents:
 Effect of Aggregation on the Triplet Excited State
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2619
_journal_page_last               2627
_journal_paper_doi               10.1021/ic048961s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C102 H138 P2 Pt'
_chemical_formula_weight         1621.15
_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                 124.806(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.608(2)
_cell_length_b                   13.7399(8)
_cell_length_c                   23.5629(14)
_cell_measurement_reflns_used    155
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     9465.6(10)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28323
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.8204
_exptl_absorpt_correction_T_min  0.4583
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0278P)²+71.4059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                6994
_reflns_number_total             10650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic048961ssi20040730_054728_2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301000
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.163875(6) -0.00360(2) -0.016525(10) 0.03419(8) Uani 1 1 d . A .
P1 P 0.15698(7) -0.16757(14) -0.03781(10) 0.0481(5) Uani 1 1 d . . .
P2 P 0.17339(7) 0.16029(16) 0.00647(11) 0.0565(5) Uani 1 1 d . . .
C1 C 0.2205(3) -0.0002(5) -0.0228(3) 0.0492(17) Uani 1 1 d . . .
C2 C 0.2471(2) 0.0039(6) -0.0280(4) 0.0551(19) Uani 1 1 d . A .
C3 C 0.2864(3) 0.0039(5) -0.0367(4) 0.0580(19) Uani 1 1 d . . .
C4 C 0.2802(4) -0.0016(7) -0.1000(6) 0.085(3) Uani 1 1 d . A .
H4A H 0.2501 -0.0054 -0.1410 0.102 Uiso 1 1 calc R . .
C5 C 0.3184(5) -0.0016(7) -0.1042(7) 0.100(4) Uani 1 1 d . . .
H5A H 0.3144 -0.0049 -0.1477 0.121 Uiso 1 1 calc R A .
C6 C 0.3621(5) 0.0033(8) -0.0426(9) 0.108(4) Uani 1 1 d . A .
H6A H 0.3880 0.0015 -0.0445 0.130 Uiso 1 1 calc R . .
C7 C 0.3685(3) 0.0104(7) 0.0185(8) 0.095(4) Uani 1 1 d . . .
H7A H 0.3986 0.0155 0.0593 0.114 Uiso 1 1 calc R A .
C8 C 0.3316(2) 0.0104(5) 0.0229(5) 0.070(3) Uani 1 1 d . A .
H8A H 0.3366 0.0149 0.0670 0.084 Uiso 1 1 calc R . .
C9 C 0.11064(18) -0.0050(5) -0.0104(3) 0.0341(12) Uani 1 1 d . . .
C10 C 0.07767(17) -0.0053(4) -0.0070(3) 0.0310(11) Uani 1 1 d . A .
C11 C 0.03902(16) -0.0034(4) -0.0034(3) 0.0284(11) Uani 1 1 d . . .
C12 C 0.00097(18) 0.0561(4) -0.0480(3) 0.0287(12) Uani 1 1 d . . .
C13 C 0.03682(17) -0.0592(4) 0.0444(3) 0.0264(11) Uani 1 1 d . . .
C14 C 0.07463(18) -0.1263(4) 0.0987(3) 0.0297(12) Uani 1 1 d . . .
H14A H 0.1019 -0.1283 0.0965 0.036 Uiso 1 1 calc R A .
C15 C 0.05241(19) -0.2263(4) 0.0879(3) 0.0319(13) Uani 1 1 d . A .
C16 C 0.01447(19) -0.2231(4) 0.0916(3) 0.0328(13) Uani 1 1 d . . .
C17 C 0.00414(19) -0.1210(4) 0.1045(3) 0.0346(13) Uani 1 1 d . . .
H17A H -0.0231 -0.1187 0.1067 0.042 Uiso 1 1 calc R . .
C18 C -0.0090(2) -0.3072(5) 0.0840(3) 0.0425(15) Uani 1 1 d . A .
H18A H -0.0348 -0.3050 0.0861 0.051 Uiso 1 1 calc R . .
C19 C 0.0052(3) -0.3956(5) 0.0731(4) 0.0542(18) Uani 1 1 d . . .
H19A H -0.0108 -0.4539 0.0681 0.065 Uiso 1 1 calc R A .
C20 C 0.0427(3) -0.3979(5) 0.0697(4) 0.0543(18) Uani 1 1 d . A .
H20A H 0.0522 -0.4581 0.0621 0.065 Uiso 1 1 calc R . .
C21 C 0.0665(2) -0.3138(5) 0.0772(3) 0.0417(15) Uani 1 1 d . . .
H21A H 0.0923 -0.3162 0.0749 0.050 Uiso 1 1 calc R A .
C22 C 0.0860(2) -0.0898(4) 0.1679(3) 0.0354(13) Uani 1 1 d . A .
C23 C 0.0479(2) -0.0861(5) 0.1710(3) 0.0373(14) Uani 1 1 d . . .
C24 C 0.0519(2) -0.0536(5) 0.2293(3) 0.0491(17) Uani 1 1 d . A .
H24A H 0.0258 -0.0500 0.2307 0.059 Uiso 1 1 calc R . .
C25 C 0.0946(3) -0.0259(6) 0.2860(4) 0.060(2) Uani 1 1 d . . .
H25A H 0.0978 -0.0042 0.3269 0.071 Uiso 1 1 calc R A .
C26 C 0.1321(3) -0.0295(6) 0.2837(4) 0.060(2) Uani 1 1 d . A .
H26A H 0.1612 -0.0103 0.3230 0.072 Uiso 1 1 calc R . .
C27 C 0.1284(2) -0.0610(5) 0.2244(3) 0.0492(17) Uani 1 1 d . . .
H27A H 0.1544 -0.0626 0.2228 0.059 Uiso 1 1 calc R A .
C28 C 0.2291(4) 0.2131(9) 0.0588(6) 0.056(4) Uiso 0.642(17) 1 d P A 1
H28A H 0.2442 0.2103 0.0342 0.067 Uiso 0.642(17) 1 calc PR A 1
H28B H 0.2268 0.2822 0.0682 0.067 Uiso 0.642(17) 1 calc PR A 1
C29 C 0.2608(5) 0.1500(12) 0.1347(8) 0.077(5) Uiso 0.642(17) 1 d P A 1
H29A H 0.2412 0.1231 0.1484 0.092 Uiso 0.642(17) 1 calc PR A 1
H29B H 0.2781 0.0963 0.1316 0.092 Uiso 0.642(17) 1 calc PR A 1
C30 C 0.2922(6) 0.2276(13) 0.1840(9) 0.085(5) Uiso 0.642(17) 1 d P A 1
H30A H 0.2758 0.2793 0.1909 0.102 Uiso 0.642(17) 1 calc PR A 1
H30B H 0.3115 0.2567 0.1705 0.102 Uiso 0.642(17) 1 calc PR A 1
C31 C 0.3227(9) 0.150(2) 0.2547(14) 0.140(12) Uiso 0.642(17) 1 d P A 1
H31A H 0.3445 0.1884 0.2960 0.209 Uiso 0.642(17) 1 calc PR A 1
H31B H 0.3394 0.1027 0.2461 0.209 Uiso 0.642(17) 1 calc PR A 1
H31C H 0.3015 0.1164 0.2617 0.209 Uiso 0.642(17) 1 calc PR A 1
C28' C 0.2453(7) 0.1525(17) 0.0917(12) 0.056(6) Uiso 0.358(17) 1 d P A 2
H28C H 0.2495 0.1012 0.1244 0.067 Uiso 0.358(17) 1 calc PR A 2
H28D H 0.2635 0.1340 0.0736 0.067 Uiso 0.358(17) 1 calc PR A 2
C29' C 0.2599(8) 0.2315(19) 0.1233(13) 0.072(8) Uiso 0.358(17) 1 d P A 2
H29C H 0.2398 0.2573 0.1363 0.086 Uiso 0.358(17) 1 calc PR A 2
H29D H 0.2630 0.2808 0.0956 0.086 Uiso 0.358(17) 1 calc PR A 2
C30' C 0.3120(12) 0.197(3) 0.1945(18) 0.103(11) Uiso 0.358(17) 1 d P A 2
H30C H 0.3210 0.1378 0.1812 0.123 Uiso 0.358(17) 1 calc PR A 2
H30D H 0.3339 0.2486 0.2022 0.123 Uiso 0.358(17) 1 calc PR A 2
C31' C 0.3188(9) 0.181(2) 0.2491(13) 0.049(6) Uiso 0.358(17) 1 d P A 2
H31D H 0.3518 0.1749 0.2841 0.074 Uiso 0.358(17) 1 calc PR A 2
H31E H 0.3037 0.1199 0.2467 0.074 Uiso 0.358(17) 1 calc PR A 2
H31F H 0.3066 0.2343 0.2616 0.074 Uiso 0.358(17) 1 calc PR A 2
C32 C 0.1650(6) 0.2277(10) -0.0588(8) 0.059(4) Uiso 0.627(18) 1 d P A 3
H32A H 0.1819 0.2899 -0.0406 0.071 Uiso 0.627(18) 1 calc PR A 3
H32B H 0.1771 0.1928 -0.0820 0.071 Uiso 0.627(18) 1 calc PR A 3
C33 C 0.1146(6) 0.2483(11) -0.1106(8) 0.060(4) Uiso 0.627(18) 1 d P A 3
H33A H 0.1037 0.2913 -0.0892 0.072 Uiso 0.627(18) 1 calc PR A 3
H33B H 0.0973 0.1865 -0.1233 0.072 Uiso 0.627(18) 1 calc PR A 3
C34 C 0.1054(6) 0.2969(12) -0.1759(8) 0.076(5) Uiso 0.627(18) 1 d P A 3
H34A H 0.1341 0.3282 -0.1640 0.091 Uiso 0.627(18) 1 calc PR A 3
H34B H 0.0979 0.2452 -0.2101 0.091 Uiso 0.627(18) 1 calc PR A 3
C35 C 0.0712(10) 0.365(2) -0.2073(15) 0.155(10) Uiso 0.627(18) 1 d P A 3
H35A H 0.0680 0.3894 -0.2490 0.233 Uiso 0.627(18) 1 calc PR A 3
H35B H 0.0789 0.4195 -0.1754 0.233 Uiso 0.627(18) 1 calc PR A 3
H35C H 0.0424 0.3357 -0.2199 0.233 Uiso 0.627(18) 1 calc PR A 3
C32' C 0.1439(8) 0.2341(13) -0.0836(10) 0.034(4) Uiso 0.373(18) 1 d P A 4
H32C H 0.1508 0.3041 -0.0725 0.040 Uiso 0.373(18) 1 calc PR A 4
H32D H 0.1589 0.2133 -0.1064 0.040 Uiso 0.373(18) 1 calc PR A 4
C33' C 0.0939(8) 0.2242(18) -0.1346(12) 0.058(6) Uiso 0.373(18) 1 d P A 4
H33C H 0.0785 0.2509 -0.1138 0.070 Uiso 0.373(18) 1 calc PR A 4
H33D H 0.0864 0.1540 -0.1430 0.070 Uiso 0.373(18) 1 calc PR A 4
C34' C 0.0728(10) 0.2758(18) -0.2070(13) 0.066(7) Uiso 0.373(18) 1 d P A 4
H34C H 0.0996 0.3033 -0.2040 0.080 Uiso 0.373(18) 1 calc PR A 4
H34D H 0.0620 0.2214 -0.2404 0.080 Uiso 0.373(18) 1 calc PR A 4
C35' C 0.0492(9) 0.325(2) -0.2313(13) 0.069(7) Uiso 0.373(18) 1 d P A 4
H35D H 0.0446 0.3404 -0.2755 0.103 Uiso 0.373(18) 1 calc PR A 4
H35E H 0.0587 0.3845 -0.2030 0.103 Uiso 0.373(18) 1 calc PR A 4
H35F H 0.0205 0.3013 -0.2398 0.103 Uiso 0.373(18) 1 calc PR A 4
C36 C 0.1503(6) 0.2035(12) 0.0503(9) 0.045(4) Uiso 0.493(17) 1 d P A 5
H36A H 0.1582 0.2733 0.0601 0.053 Uiso 0.493(17) 1 calc PR A 5
H36B H 0.1165 0.1997 0.0179 0.053 Uiso 0.493(17) 1 calc PR A 5
C37 C 0.1639(6) 0.1539(15) 0.1198(9) 0.057(5) Uiso 0.493(17) 1 d P A 5
H37A H 0.1936 0.1776 0.1602 0.069 Uiso 0.493(17) 1 calc PR A 5
H37B H 0.1641 0.0820 0.1176 0.069 Uiso 0.493(17) 1 calc PR A 5
C38 C 0.1114(13) 0.204(2) 0.1184(16) 0.100(10) Uiso 0.493(17) 1 d P A 5
H38A H 0.1262 0.2076 0.1689 0.120 Uiso 0.493(17) 1 calc PR A 5
H38B H 0.1119 0.2720 0.1051 0.120 Uiso 0.493(17) 1 calc PR A 5
C39 C 0.0897(7) 0.2024(14) 0.1083(9) 0.065(5) Uiso 0.493(17) 1 d P A 5
H39A H 0.0830 0.2601 0.1255 0.097 Uiso 0.493(17) 1 calc PR A 5
H39B H 0.0848 0.1437 0.1269 0.097 Uiso 0.493(17) 1 calc PR A 5
H39C H 0.0694 0.2010 0.0577 0.097 Uiso 0.493(17) 1 calc PR A 5
C36' C 0.1370(5) 0.2236(11) 0.0307(8) 0.036(3) Uiso 0.507(17) 1 d P A 6
H36C H 0.1393 0.2950 0.0279 0.043 Uiso 0.507(17) 1 calc PR A 6
H36D H 0.1046 0.2046 -0.0020 0.043 Uiso 0.507(17) 1 calc PR A 6
C37' C 0.1539(5) 0.1942(13) 0.1064(8) 0.053(4) Uiso 0.507(17) 1 d P A 6
H37C H 0.1508 0.1225 0.1038 0.064 Uiso 0.507(17) 1 calc PR A 6
H37D H 0.1872 0.2067 0.1335 0.064 Uiso 0.507(17) 1 calc PR A 6
C38' C 0.1429(8) 0.2190(14) 0.1503(10) 0.072(5) Uiso 0.507(17) 1 d P A 6
H38C H 0.1704 0.2423 0.1944 0.086 Uiso 0.507(17) 1 calc PR A 6
H38D H 0.1305 0.1618 0.1601 0.086 Uiso 0.507(17) 1 calc PR A 6
C39' C 0.1018(9) 0.311(2) 0.1122(14) 0.144(12) Uiso 0.507(17) 1 d P A 6
H39D H 0.0882 0.3196 0.1381 0.215 Uiso 0.507(17) 1 calc PR A 6
H39E H 0.0779 0.2933 0.0643 0.215 Uiso 0.507(17) 1 calc PR A 6
H39F H 0.1163 0.3721 0.1127 0.215 Uiso 0.507(17) 1 calc PR A 6
C40 C 0.1476(9) -0.2094(14) -0.1251(12) 0.044(5) Uiso 0.45(4) 1 d P B 7
H40A H 0.1204 -0.1743 -0.1629 0.053 Uiso 0.45(4) 1 calc PR B 7
H40B H 0.1741 -0.1851 -0.1244 0.053 Uiso 0.45(4) 1 calc PR B 7
C41 C 0.1416(8) -0.3133(12) -0.1455(11) 0.041(5) Uiso 0.45(4) 1 d P B 7
H41A H 0.1705 -0.3485 -0.1127 0.049 Uiso 0.45(4) 1 calc PR B 7
H41B H 0.1175 -0.3416 -0.1417 0.049 Uiso 0.45(4) 1 calc PR B 7
C42 C 0.1289(10) -0.3290(15) -0.2165(12) 0.061(6) Uiso 0.45(4) 1 d P B 7
H42A H 0.1537 -0.3033 -0.2195 0.073 Uiso 0.45(4) 1 calc PR B 7
H42B H 0.1010 -0.2910 -0.2490 0.073 Uiso 0.45(4) 1 calc PR B 7
C43 C 0.1206(12) -0.4320(19) -0.2388(15) 0.092(9) Uiso 0.45(4) 1 d P B 7
H43A H 0.1138 -0.4368 -0.2853 0.138 Uiso 0.45(4) 1 calc PR B 7
H43B H 0.0946 -0.4568 -0.2393 0.138 Uiso 0.45(4) 1 calc PR B 7
H43C H 0.1479 -0.4705 -0.2065 0.138 Uiso 0.45(4) 1 calc PR B 7
C40' C 0.1618(6) -0.1934(10) -0.1062(8) 0.031(3) Uiso 0.55(4) 1 d P B 8
H40C H 0.1372 -0.1586 -0.1480 0.037 Uiso 0.55(4) 1 calc PR B 8
H40D H 0.1915 -0.1682 -0.0945 0.037 Uiso 0.55(4) 1 calc PR B 8
C41' C 0.1587(7) -0.3027(11) -0.1232(10) 0.045(4) Uiso 0.55(4) 1 d P B 8
H41C H 0.1337 -0.3324 -0.1224 0.055 Uiso 0.55(4) 1 calc PR B 8
H41D H 0.1876 -0.3350 -0.0872 0.055 Uiso 0.55(4) 1 calc PR B 8
C42' C 0.1495(8) -0.3209(11) -0.1962(10) 0.056(5) Uiso 0.55(4) 1 d P B 8
H42C H 0.1213 -0.2857 -0.2313 0.067 Uiso 0.55(4) 1 calc PR B 8
H42D H 0.1750 -0.2919 -0.1960 0.067 Uiso 0.55(4) 1 calc PR B 8
C43' C 0.1445(10) -0.4252(15) -0.2185(12) 0.089(7) Uiso 0.55(4) 1 d P B 8
H43D H 0.1392 -0.4282 -0.2641 0.134 Uiso 0.55(4) 1 calc PR B 8
H43E H 0.1185 -0.4546 -0.2209 0.134 Uiso 0.55(4) 1 calc PR B 8
H43F H 0.1725 -0.4610 -0.1849 0.134 Uiso 0.55(4) 1 calc PR B 8
C44 C 0.1099(4) -0.2259(7) -0.0463(6) 0.045(3) Uiso 0.749(17) 1 d P B 9
H44A H 0.1149 -0.2972 -0.0426 0.054 Uiso 0.749(17) 1 calc PR B 9
H44B H 0.1078 -0.2053 -0.0080 0.054 Uiso 0.749(17) 1 calc PR B 9
C45 C 0.0645(5) -0.2027(10) -0.1155(8) 0.059(4) Uiso 0.749(17) 1 d P B 9
H45A H 0.0639 -0.2365 -0.1531 0.071 Uiso 0.749(17) 1 calc PR B 9
H45B H 0.0630 -0.1318 -0.1243 0.071 Uiso 0.749(17) 1 calc PR B 9
C46 C 0.0218(5) -0.2331(10) -0.1179(9) 0.074(4) Uiso 0.749(17) 1 d P B 9
H46A H 0.0262 -0.2130 -0.0741 0.088 Uiso 0.749(17) 1 calc PR B 9
H46B H -0.0051 -0.1974 -0.1559 0.088 Uiso 0.749(17) 1 calc PR B 9
C47 C 0.0119(5) -0.3370(11) -0.1278(8) 0.109(6) Uiso 0.749(17) 1 d P B 9
H47A H -0.0105 -0.3529 -0.1176 0.164 Uiso 0.749(17) 1 calc PR B 9
H47B H 0.0402 -0.3737 -0.0967 0.164 Uiso 0.749(17) 1 calc PR B 9
H47C H -0.0005 -0.3544 -0.1758 0.164 Uiso 0.749(17) 1 calc PR B 9
C44' C 0.0927(10) -0.2283(17) -0.0719(15) 0.024(6) Uiso 0.251(17) 1 d P B 10
H44C H 0.0933 -0.2981 -0.0817 0.029 Uiso 0.251(17) 1 calc PR B 10
H44D H 0.0892 -0.2246 -0.0332 0.029 Uiso 0.251(17) 1 calc PR B 10
C45' C 0.0525(11) -0.186(2) -0.1319(17) 0.038(8) Uiso 0.251(17) 1 d P B 10
H45C H 0.0534 -0.1973 -0.1726 0.045 Uiso 0.251(17) 1 calc PR B 10
H45D H 0.0533 -0.1144 -0.1251 0.045 Uiso 0.251(17) 1 calc PR B 10
C46' C 0.0090(16) -0.224(3) -0.147(3) 0.058(10) Uiso 0.251(17) 1 d P B 10
H46C H 0.0185 -0.2845 -0.1195 0.070 Uiso 0.251(17) 1 calc PR B 10
H46D H 0.0017 -0.1777 -0.1223 0.070 Uiso 0.251(17) 1 calc PR B 10
C47' C -0.0152(17) -0.237(4) -0.180(3) 0.103(17) Uiso 0.251(17) 1 d P B 10
H47D H -0.0361 -0.2514 -0.1666 0.155 Uiso 0.251(17) 1 calc PR B 10
H47E H -0.0126 -0.2945 -0.2023 0.155 Uiso 0.251(17) 1 calc PR B 10
H47F H -0.0271 -0.1823 -0.2124 0.155 Uiso 0.251(17) 1 calc PR B 10
C48 C 0.2117(6) -0.2244(12) 0.0402(8) 0.034(4) Uiso 0.444(17) 1 d P B 11
H48A H 0.2157 -0.2907 0.0281 0.040 Uiso 0.444(17) 1 calc PR B 11
H48B H 0.2385 -0.1849 0.0518 0.040 Uiso 0.444(17) 1 calc PR B 11
C49 C 0.2096(8) -0.2297(16) 0.1034(11) 0.064(6) Uiso 0.444(17) 1 d P B 11
H49A H 0.1888 -0.2853 0.0920 0.077 Uiso 0.444(17) 1 calc PR B 11
H49B H 0.2404 -0.2543 0.1400 0.077 Uiso 0.444(17) 1 calc PR B 11
C50 C 0.2027(8) -0.1878(18) 0.1283(11) 0.083(8) Uiso 0.444(17) 1 d P B 11
H50A H 0.1763 -0.2187 0.1245 0.099 Uiso 0.444(17) 1 calc PR B 11
H50B H 0.1906 -0.1279 0.0999 0.099 Uiso 0.444(17) 1 calc PR B 11
C51 C 0.2318(10) -0.152(2) 0.2004(14) 0.092(8) Uiso 0.444(17) 1 d P B 11
H51A H 0.2125 -0.1219 0.2129 0.138 Uiso 0.444(17) 1 calc PR B 11
H51B H 0.2536 -0.1042 0.2046 0.138 Uiso 0.444(17) 1 calc PR B 11
H51C H 0.2485 -0.2070 0.2315 0.138 Uiso 0.444(17) 1 calc PR B 11
C48' C 0.1981(6) -0.2502(13) 0.0231(9) 0.063(5) Uiso 0.556(17) 1 d P B 12
H48C H 0.1827 -0.3115 0.0210 0.075 Uiso 0.556(17) 1 calc PR B 12
H48D H 0.2199 -0.2656 0.0111 0.075 Uiso 0.556(17) 1 calc PR B 12
C49' C 0.2250(9) -0.2088(18) 0.0984(12) 0.099(7) Uiso 0.556(17) 1 d P B 12
H49C H 0.2193 -0.2602 0.1220 0.118 Uiso 0.556(17) 1 calc PR B 12
H49D H 0.2570 -0.2200 0.1137 0.118 Uiso 0.556(17) 1 calc PR B 12
C50' C 0.2309(6) -0.1244(12) 0.1400(8) 0.069(5) Uiso 0.556(17) 1 d P B 12
H50C H 0.2017 -0.0885 0.1110 0.083 Uiso 0.556(17) 1 calc PR B 12
H50D H 0.2539 -0.0842 0.1399 0.083 Uiso 0.556(17) 1 calc PR B 12
C51' C 0.2434(7) -0.1136(17) 0.2141(10) 0.085(6) Uiso 0.556(17) 1 d P B 12
H51D H 0.2402 -0.0453 0.2227 0.127 Uiso 0.556(17) 1 calc PR B 12
H51E H 0.2751 -0.1346 0.2473 0.127 Uiso 0.556(17) 1 calc PR B 12
H51F H 0.2229 -0.1540 0.2193 0.127 Uiso 0.556(17) 1 calc PR B 12
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'
P P 0.1023 0.0942 '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
C9 Pt C1 179.3(3) . . ?
C9 Pt P1 91.08(19) . . ?
C1 Pt P1 89.6(2) . . ?
C9 Pt P2 90.63(19) . . ?
C1 Pt P2 88.7(2) . . ?
P1 Pt P2 178.06(7) . . ?
C40' P1 C48' 98.4(7) . . ?
C40' P1 C44 112.9(7) . . ?
C48' P1 C44 95.4(7) . . ?
C40' P1 C48 102.7(7) . . ?
C48' P1 C48 16.4(7) . . ?
C44 P1 C48 107.7(6) . . ?
C40' P1 C40 13.6(6) . . ?
C48' P1 C40 103.3(8) . . ?
C44 P1 C40 99.5(8) . . ?
C48 P1 C40 110.8(8) . . ?
C40' P1 C44' 102.9(9) . . ?
C48' P1 C44' 105.7(10) . . ?
C44 P1 C44' 13.1(7) . . ?
C48 P1 C44' 119.3(9) . . ?
C40 P1 C44' 89.3(10) . . ?
C40' P1 Pt 110.3(5) . . ?
C48' P1 Pt 121.4(6) . . ?
C44 P1 Pt 116.6(3) . . ?
C48 P1 Pt 105.4(6) . . ?
C40 P1 Pt 116.6(5) . . ?
C44' P1 Pt 115.3(6) . . ?
C32 P2 C36 117.3(8) . . ?
C32 P2 C28 87.3(7) . . ?
C36 P2 C28 99.6(7) . . ?
C32 P2 C36' 103.3(7) . . ?
C36 P2 C36' 15.5(6) . . ?
C28 P2 C36' 106.7(6) . . ?
C32 P2 C32' 16.8(6) . . ?
C36 P2 C32' 108.2(8) . . ?
C28 P2 C32' 103.1(7) . . ?
C36' P2 C32' 93.0(7) . . ?
C32 P2 C28' 112.0(9) . . ?
C36 P2 C28' 100.0(8) . . ?
C28 P2 C28' 28.9(6) . . ?
C36' P2 C28' 113.0(8) . . ?
C32' P2 C28' 128.7(9) . . ?
C32 P2 Pt 113.7(5) . . ?
C36 P2 Pt 114.6(5) . . ?
C28 P2 Pt 121.1(4) . . ?
C36' P2 Pt 119.1(4) . . ?
C32' P2 Pt 109.0(5) . . ?
C28' P2 Pt 96.2(6) . . ?
C2 C1 Pt 177.0(7) . . ?
C1 C2 C3 176.8(10) . . ?
C4 C3 C8 118.0(7) . . ?
C4 C3 C2 123.5(8) . . ?
C8 C3 C2 118.5(7) . . ?
C3 C4 C5 120.5(11) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 118.0(11) . . ?
C6 C5 H5A 121.0 . . ?
C4 C5 H5A 121.0 . . ?
C7 C6 C5 122.1(9) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C8 120.1(11) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C3 121.3(10) . . ?
C7 C8 H8A 119.3 . . ?
C3 C8 H8A 119.3 . . ?
C10 C9 Pt 179.4(6) . . ?
C9 C10 C11 178.8(7) . . ?
C13 C11 C12 116.5(4) . . ?
C13 C11 C10 122.4(5) . . ?
C12 C11 C10 121.1(5) . . ?
C13 C12 C11 121.5(5) 5 . ?
C13 C12 C17 113.3(5) 5 5 ?
C11 C12 C17 125.1(5) . 5 ?
C12 C13 C11 122.0(5) 5 . ?
C12 C13 C14 112.9(5) 5 . ?
C11 C13 C14 125.2(5) . . ?
C22 C14 C13 105.4(4) . . ?
C22 C14 C15 105.5(4) . . ?
C13 C14 C15 106.1(4) . . ?
C22 C14 H14A 113.0 . . ?
C13 C14 H14A 113.0 . . ?
C15 C14 H14A 113.0 . . ?
C21 C15 C16 120.1(6) . . ?
C21 C15 C14 127.1(5) . . ?
C16 C15 C14 112.8(5) . . ?
C18 C16 C15 120.0(6) . . ?
C18 C16 C17 127.0(5) . . ?
C15 C16 C17 113.0(5) . . ?
C16 C17 C12 106.6(4) . 5 ?
C16 C17 C23 105.8(5) . . ?
C12 C17 C23 104.9(5) 5 . ?
C16 C17 H17A 113.0 . . ?
C12 C17 H17A 113.0 5 . ?
C23 C17 H17A 113.0 . . ?
C16 C18 C19 120.0(6) . . ?
C16 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 119.5(7) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C15 C21 C20 119.3(6) . . ?
C15 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C27 C22 C23 119.9(6) . . ?
C27 C22 C14 126.9(6) . . ?
C23 C22 C14 113.3(5) . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 C17 126.2(6) . . ?
C22 C23 C17 112.8(5) . . ?
C23 C24 C25 118.9(7) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 120.9(7) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C22 C27 C26 118.7(7) . . ?
C22 C27 H27A 120.7 . . ?
C26 C27 H27A 120.7 . . ?
C29 C28 P2 108.9(8) . . ?
C29 C28 H28A 109.9 . . ?
P2 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
P2 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C28 101.8(12) . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29A 111.4 . . ?
C30 C29 H29B 111.4 . . ?
C28 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
C29 C30 C31 95.1(15) . . ?
C29 C30 H30A 112.7 . . ?
C31 C30 H30A 112.7 . . ?
C29 C30 H30B 112.7 . . ?
C31 C30 H30B 112.7 . . ?
H30A C30 H30B 110.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29' C28' P2 112.2(19) . . ?
C29' C28' H28C 109.2 . . ?
P2 C28' H28C 109.2 . . ?
C29' C28' H28D 109.2 . . ?
P2 C28' H28D 109.2 . . ?
H28C C28' H28D 107.9 . . ?
C28' C29' C30' 101(2) . . ?
C28' C29' H29C 111.5 . . ?
C30' C29' H29C 111.5 . . ?
C28' C29' H29D 111.5 . . ?
C30' C29' H29D 111.5 . . ?
H29C C29' H29D 109.4 . . ?
C31' C30' C29' 123(3) . . ?
C31' C30' H30C 106.5 . . ?
C29' C30' H30C 106.5 . . ?
C31' C30' H30D 106.5 . . ?
C29' C30' H30D 106.5 . . ?
H30C C30' H30D 106.5 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C33 C32 P2 110.6(9) . . ?
C33 C32 H32A 109.5 . . ?
P2 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
P2 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 111.5(12) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 117.1(17) . . ?
C35 C34 H34A 108.0 . . ?
C33 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
C33 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33' C32' P2 117.9(13) . . ?
C33' C32' H32C 107.8 . . ?
P2 C32' H32C 107.8 . . ?
C33' C32' H32D 107.8 . . ?
P2 C32' H32D 107.8 . . ?
H32C C32' H32D 107.2 . . ?
C32' C33' C34' 116.3(18) . . ?
C32' C33' H33C 108.2 . . ?
C34' C33' H33C 108.2 . . ?
C32' C33' H33D 108.2 . . ?
C34' C33' H33D 108.2 . . ?
H33C C33' H33D 107.4 . . ?
C35' C34' C33' 132(3) . . ?
C35' C34' H34C 104.4 . . ?
C33' C34' H34C 104.4 . . ?
C35' C34' H34D 104.4 . . ?
C33' C34' H34D 104.4 . . ?
H34C C34' H34D 105.6 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C37 C36 P2 119.9(12) . . ?
C37 C36 H36A 107.4 . . ?
P2 C36 H36A 107.4 . . ?
C37 C36 H36B 107.4 . . ?
P2 C36 H36B 107.4 . . ?
H36A C36 H36B 106.9 . . ?
C36 C37 C38 96.0(13) . . ?
C36 C37 H37A 112.5 . . ?
C38 C37 H37A 112.5 . . ?
C36 C37 H37B 112.5 . . ?
C38 C37 H37B 112.5 . . ?
H37A C37 H37B 110.1 . . ?
C39 C38 C37 153(4) . . ?
C39 C38 H38A 98.4 . . ?
C37 C38 H38A 98.4 . . ?
C39 C38 H38B 98.4 . . ?
C37 C38 H38B 98.4 . . ?
H38A C38 H38B 103.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37' C36' P2 109.8(10) . . ?
C37' C36' H36C 109.7 . . ?
P2 C36' H36C 109.7 . . ?
C37' C36' H36D 109.7 . . ?
P2 C36' H36D 109.7 . . ?
H36C C36' H36D 108.2 . . ?
C38' C37' C36' 135.8(17) . . ?
C38' C37' H37C 103.2 . . ?
C36' C37' H37C 103.2 . . ?
C38' C37' H37D 103.2 . . ?
C36' C37' H37D 103.2 . . ?
H37C C37' H37D 105.2 . . ?
C37' C38' C39' 108.4(17) . . ?
C37' C38' H38C 110.0 . . ?
C39' C38' H38C 110.0 . . ?
C37' C38' H38D 110.0 . . ?
C39' C38' H38D 110.0 . . ?
H38C C38' H38D 108.4 . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C41 C40 P1 121.7(12) . . ?
C41 C40 H40A 106.9 . . ?
P1 C40 H40A 106.9 . . ?
C41 C40 H40B 106.9 . . ?
P1 C40 H40B 106.9 . . ?
H40A C40 H40B 106.7 . . ?
C42 C41 C40 113.6(15) . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 114.3(18) . . ?
C41 C42 H42A 108.7 . . ?
C43 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
C43 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41' C40' P1 114.0(9) . . ?
C41' C40' H40C 108.8 . . ?
P1 C40' H40C 108.8 . . ?
C41' C40' H40D 108.8 . . ?
P1 C40' H40D 108.8 . . ?
H40C C40' H40D 107.7 . . ?
C40' C41' C42' 112.2(11) . . ?
C40' C41' H41C 109.2 . . ?
C42' C41' H41C 109.2 . . ?
C40' C41' H41D 109.2 . . ?
C42' C41' H41D 109.2 . . ?
H41C C41' H41D 107.9 . . ?
C43' C42' C41' 116.2(14) . . ?
C43' C42' H42C 108.2 . . ?
C41' C42' H42C 108.2 . . ?
C43' C42' H42D 108.2 . . ?
C41' C42' H42D 108.2 . . ?
H42C C42' H42D 107.4 . . ?
C42' C43' H43D 109.5 . . ?
C42' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C42' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C45 C44 P1 112.5(7) . . ?
C45 C44 H44A 109.1 . . ?
P1 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
P1 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 C46 113.5(11) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 114.3(12) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45' C44' P1 117.7(17) . . ?
C45' C44' H44C 107.9 . . ?
P1 C44' H44C 107.9 . . ?
C45' C44' H44D 107.9 . . ?
P1 C44' H44D 107.9 . . ?
H44C C44' H44D 107.2 . . ?
C44' C45' C46' 114(3) . . ?
C44' C45' H45C 108.7 . . ?
C46' C45' H45C 108.7 . . ?
C44' C45' H45D 108.7 . . ?
C46' C45' H45D 108.7 . . ?
H45C C45' H45D 107.6 . . ?
C47' C46' C45' 137(7) . . ?
C47' C46' H46C 102.9 . . ?
C45' C46' H46C 102.9 . . ?
C47' C46' H46D 102.9 . . ?
C45' C46' H46D 102.9 . . ?
H46C C46' H46D 105.1 . . ?
C46' C47' H47D 109.5 . . ?
C46' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C49 C48 P1 111.3(12) . . ?
C49 C48 H48A 109.4 . . ?
P1 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
P1 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 138(3) . . ?
C50 C49 H49A 102.6 . . ?
C48 C49 H49A 102.6 . . ?
C50 C49 H49B 102.6 . . ?
C48 C49 H49B 102.6 . . ?
H49A C49 H49B 104.9 . . ?
C49 C50 C51 131(3) . . ?
C49 C50 H50A 104.6 . . ?
C51 C50 H50A 104.6 . . ?
C49 C50 H50B 104.6 . . ?
C51 C50 H50B 104.6 . . ?
H50A C50 H50B 105.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49' C48' P1 112.1(13) . . ?
C49' C48' H48C 109.2 . . ?
P1 C48' H48C 109.2 . . ?
C49' C48' H48D 109.2 . . ?
P1 C48' H48D 109.2 . . ?
H48C C48' H48D 107.9 . . ?
C50' C49' C48' 144.4(18) . . ?
C50' C49' H49C 100.8 . . ?
C48' C49' H49C 100.8 . . ?
C50' C49' H49D 100.8 . . ?
C48' C49' H49D 100.8 . . ?
H49C C49' H49D 104.4 . . ?
C49' C50' C51' 132.6(17) . . ?
C49' C50' H50C 104.1 . . ?
C51' C50' H50C 104.1 . . ?
C49' C50' H50D 104.1 . . ?
C51' C50' H50D 104.1 . . ?
H50C C50' H50D 105.5 . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
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
Pt C9 1.982(5) . ?
Pt C1 2.104(7) . ?
Pt P1 2.291(2) . ?
Pt P2 2.296(2) . ?
P1 C40' 1.752(13) . ?
P1 C48' 1.759(16) . ?
P1 C44 1.764(10) . ?
P1 C48 1.923(15) . ?
P1 C40 1.97(2) . ?
P1 C44' 2.12(3) . ?
P2 C32 1.671(14) . ?
P2 C36 1.751(16) . ?
P2 C28 1.787(12) . ?
P2 C36' 1.899(14) . ?
P2 C32' 2.024(19) . ?
P2 C28' 2.18(2) . ?
C1 C2 1.025(9) . ?
C2 C3 1.527(10) . ?
C3 C4 1.378(12) . ?
C3 C8 1.409(11) . ?
C4 C5 1.419(12) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.326(17) . ?
C6 H6A 0.9500 . ?
C7 C8 1.376(11) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.221(7) . ?
C10 C11 1.427(7) . ?
C11 C13 1.402(7) . ?
C11 C12 1.408(7) . ?
C12 C13 1.396(7) 5 ?
C12 C17 1.525(8) 5 ?
C13 C12 1.396(7) 5 ?
C13 C14 1.526(7) . ?
C14 C22 1.524(8) . ?
C14 C15 1.533(8) . ?
C14 H14A 1.0000 . ?
C15 C21 1.381(8) . ?
C15 C16 1.403(7) . ?
C16 C18 1.376(8) . ?
C16 C17 1.525(8) . ?
C17 C12 1.525(8) 5 ?
C17 C23 1.525(8) . ?
C17 H17A 1.0000 . ?
C18 C19 1.393(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(10) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.383(8) . ?
C22 C23 1.398(8) . ?
C23 C24 1.373(8) . ?
C24 C25 1.386(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.371(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.394(10) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.71(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.50(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.74(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28' C29' 1.25(3) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' C30' 1.71(4) . ?
C29' H29C 0.9900 . ?
C29' H29D 0.9900 . ?
C30' C31' 1.19(4) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32 C33 1.514(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.531(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.37(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C32' C33' 1.48(3) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' C34' 1.59(3) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 0.97(3) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36 C37 1.57(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.97(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 0.67(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36' C37' 1.57(2) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' C38' 1.34(2) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' C39' 1.74(4) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40 C41 1.48(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.48(2) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.48(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40' C41' 1.541(18) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' C42' 1.58(2) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' C43' 1.50(2) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44 C45 1.538(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.546(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.458(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C44' C45' 1.44(4) . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45' C46' 1.47(5) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' C47' 0.79(5) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48 C49 1.53(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 0.95(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.48(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48' C49' 1.57(3) . ?
C48' H48C 0.9900 . ?
C48' H48D 0.9900 . ?
C49' C50' 1.45(3) . ?
C49' H49C 0.9900 . ?
C49' H49D 0.9900 . ?
C50' C51' 1.54(2) . ?
C50' H50C 0.9900 . ?
C50' H50D 0.9900 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
