#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007995.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_7007995
loop_
_publ_author_name
'Béni, Zoltán'
'Ros, Renzo'
'Tassan, Augusto'
'Scopelliti, Rosario'
'Roulet, Raymond'
_publ_section_title
;
 Oxidative addition of iodo-acetonitrile and of elemental halogens to
 [Pt3(mu-CO)3(PCy3)3].
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              315
_journal_page_last               325
_journal_paper_doi               10.1039/b415311a
_journal_year                    2005
_chemical_formula_moiety         'C38 H66 I2 O2 P2 Pt2, 3.5(C7 H8)'
_chemical_formula_sum            'C62.5 H94 I2 O2 P2 Pt2'
_chemical_formula_weight         1583.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.922(9)
_cell_angle_beta                 97.406(13)
_cell_angle_gamma                91.277(11)
_cell_formula_units_Z            2
_cell_length_a                   12.631(2)
_cell_length_b                   16.0541(12)
_cell_length_c                   16.291(2)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.9216
_cell_measurement_theta_min      1.3368
_cell_volume                     3201.2(7)
_computing_cell_refinement       'Oxford Diffraction, CrysAlis RED'
_computing_data_collection       'marresearch mar345'
_computing_data_reduction        'Oxford Diffraction, CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'marresearch mar345 IPDS'
_diffrn_measurement_method
'60 images with deltaphi = 3 deg. and exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20804
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    5.418
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00072(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         10600
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0728P)²+4.9430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                8751
_reflns_number_total             10600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415311a.txt
_cod_data_source_block           roulet15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        3201.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62.50 H94 I2 O2 P2 Pt2'
_cod_database_code               7007995
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.46873(2) 0.165854(15) -0.147266(16) 0.03364(10) Uani 1 1 d . A .
Pt2 Pt 0.36131(2) 0.298520(15) -0.086733(16) 0.03248(10) Uani 1 1 d D . .
I1 I 0.27620(4) 0.09552(3) -0.20663(3) 0.04755(15) Uani 1 1 d . . .
I2A I 0.40805(7) 0.25118(6) 0.05802(6) 0.0451(3) Uani 0.778(3) 1 d P A 1
O2A O 0.362(3) 0.329(2) -0.2613(12) 0.044(5) Uani 0.778(3) 1 d PD A 1
C2A C 0.3590(10) 0.3146(8) -0.1959(6) 0.047(3) Uani 0.778(3) 1 d PD A 1
I2B I 0.3694(9) 0.3182(7) -0.2405(5) 0.0504(13) Uani 0.222(3) 1 d P A 2
O2B O 0.366(4) 0.233(3) 0.0732(16) 0.070(11) Uani 0.222(3) 1 d PD A 2
C2B C 0.368(2) 0.2546(17) 0.0106(11) 0.038(8) Uani 0.222(3) 1 d PD A 2
P1 P 0.56711(13) 0.05045(10) -0.20472(10) 0.0278(3) Uani 1 1 d . . .
P2 P 0.23990(14) 0.40083(11) -0.04159(11) 0.0333(4) Uani 1 1 d . A .
O1 O 0.6562(5) 0.2728(4) -0.0607(4) 0.0571(17) Uani 1 1 d . A .
C1 C 0.5894(8) 0.2392(5) -0.0933(6) 0.050(2) Uani 1 1 d . . .
C3 C 0.6836(5) 0.0385(4) -0.1278(4) 0.0326(14) Uani 1 1 d . A .
H3 H 0.7316 0.0901 -0.1232 0.039 Uiso 1 1 calc R . .
C4 C 0.6593(6) 0.0416(5) -0.0374(4) 0.0383(15) Uani 1 1 d . . .
H4A H 0.6168 0.0916 -0.0193 0.046 Uiso 1 1 calc R A .
H4B H 0.6165 -0.0104 -0.0360 0.046 Uiso 1 1 calc R . .
C5 C 0.7634(6) 0.0476(5) 0.0233(5) 0.0463(17) Uani 1 1 d . A .
H5A H 0.8032 0.1020 0.0251 0.056 Uiso 1 1 calc R . .
H5B H 0.7467 0.0478 0.0811 0.056 Uiso 1 1 calc R . .
C6 C 0.8332(7) -0.0264(5) -0.0037(5) 0.0499(19) Uani 1 1 d . . .
H6A H 0.7969 -0.0802 0.0007 0.060 Uiso 1 1 calc R A .
H6B H 0.9017 -0.0185 0.0347 0.060 Uiso 1 1 calc R . .
C7 C 0.8554(6) -0.0322(5) -0.0949(5) 0.0452(17) Uani 1 1 d . A .
H7A H 0.8961 -0.0833 -0.1123 0.054 Uiso 1 1 calc R . .
H7B H 0.8998 0.0185 -0.0976 0.054 Uiso 1 1 calc R . .
C8 C 0.7514(6) -0.0373(5) -0.1563(5) 0.0414(16) Uani 1 1 d . . .
H8A H 0.7686 -0.0373 -0.2139 0.050 Uiso 1 1 calc R A .
H8B H 0.7104 -0.0912 -0.1585 0.050 Uiso 1 1 calc R . .
C9 C 0.4902(5) -0.0519(4) -0.2456(4) 0.0332(14) Uani 1 1 d . A .
H9 H 0.4232 -0.0376 -0.2787 0.040 Uiso 1 1 calc R . .
C10 C 0.4530(6) -0.0889(4) -0.1741(4) 0.0375(15) Uani 1 1 d . . .
H10A H 0.4196 -0.0443 -0.1356 0.045 Uiso 1 1 calc R A .
H10B H 0.5152 -0.1084 -0.1409 0.045 Uiso 1 1 calc R . .
C11 C 0.3720(6) -0.1640(5) -0.2118(5) 0.0459(17) Uani 1 1 d . A .
H11A H 0.3509 -0.1893 -0.1654 0.055 Uiso 1 1 calc R . .
H11B H 0.3071 -0.1427 -0.2400 0.055 Uiso 1 1 calc R . .
C12 C 0.4164(7) -0.2321(5) -0.2749(5) 0.0516(19) Uani 1 1 d . . .
H12A H 0.3598 -0.2770 -0.3006 0.062 Uiso 1 1 calc R A .
H12B H 0.4757 -0.2587 -0.2454 0.062 Uiso 1 1 calc R . .
C13 C 0.4571(6) -0.1945(4) -0.3445(5) 0.0439(17) Uani 1 1 d . A .
H13A H 0.3961 -0.1739 -0.3781 0.053 Uiso 1 1 calc R . .
H13B H 0.4898 -0.2397 -0.3830 0.053 Uiso 1 1 calc R . .
C14 C 0.5401(6) -0.1205(4) -0.3079(4) 0.0382(15) Uani 1 1 d . . .
H14A H 0.5625 -0.0959 -0.3542 0.046 Uiso 1 1 calc R A .
H14B H 0.6040 -0.1415 -0.2781 0.046 Uiso 1 1 calc R . .
C15 C 0.6207(5) 0.0765(4) -0.2974(4) 0.0312(13) Uani 1 1 d . A .
H15 H 0.6650 0.0287 -0.3209 0.037 Uiso 1 1 calc R . .
C16 C 0.6919(6) 0.1596(5) -0.2744(4) 0.0419(16) Uani 1 1 d . . .
H16A H 0.7544 0.1527 -0.2334 0.050 Uiso 1 1 calc R A .
H16B H 0.6509 0.2067 -0.2467 0.050 Uiso 1 1 calc R . .
C17 C 0.7313(7) 0.1831(5) -0.3531(5) 0.0485(18) Uani 1 1 d . A .
H17A H 0.7730 0.2384 -0.3361 0.058 Uiso 1 1 calc R . .
H17B H 0.7789 0.1392 -0.3774 0.058 Uiso 1 1 calc R . .
C18 C 0.6380(7) 0.1895(5) -0.4191(5) 0.0492(19) Uani 1 1 d . . .
H18A H 0.6649 0.2018 -0.4700 0.059 Uiso 1 1 calc R A .
H18B H 0.5941 0.2371 -0.3966 0.059 Uiso 1 1 calc R . .
C19 C 0.5687(7) 0.1063(5) -0.4434(5) 0.0503(19) Uani 1 1 d . A .
H19A H 0.6110 0.0596 -0.4701 0.060 Uiso 1 1 calc R . .
H19B H 0.5068 0.1124 -0.4854 0.060 Uiso 1 1 calc R . .
C20 C 0.5283(6) 0.0832(5) -0.3657(4) 0.0372(15) Uani 1 1 d . . .
H20A H 0.4805 0.1274 -0.3422 0.045 Uiso 1 1 calc R A .
H20B H 0.4863 0.0282 -0.3831 0.045 Uiso 1 1 calc R . .
C21 C 0.2639(6) 0.4502(4) 0.0721(5) 0.0387(15) Uani 1 1 d . . .
H21 H 0.2625 0.4017 0.1018 0.046 Uiso 1 1 calc R A .
C22 C 0.3753(6) 0.4931(6) 0.0999(5) 0.0520(19) Uani 1 1 d . A .
H22A H 0.3800 0.5461 0.0782 0.062 Uiso 1 1 calc R . .
H22B H 0.4293 0.4546 0.0767 0.062 Uiso 1 1 calc R . .
C23 C 0.3972(8) 0.5142(8) 0.1981(6) 0.070(3) Uani 1 1 d . . .
H23A H 0.3962 0.4608 0.2195 0.084 Uiso 1 1 calc R A .
H23B H 0.4688 0.5432 0.2169 0.084 Uiso 1 1 calc R . .
C24 C 0.3119(8) 0.5721(6) 0.2343(6) 0.063(2) Uani 1 1 d . A .
H24A H 0.3250 0.5833 0.2969 0.076 Uiso 1 1 calc R . .
H24B H 0.3175 0.6274 0.2169 0.076 Uiso 1 1 calc R . .
C25 C 0.2022(8) 0.5328(6) 0.2045(5) 0.062(2) Uani 1 1 d . . .
H25A H 0.1493 0.5731 0.2265 0.075 Uiso 1 1 calc R A .
H25B H 0.1941 0.4807 0.2272 0.075 Uiso 1 1 calc R . .
C26 C 0.1797(7) 0.5096(6) 0.1074(6) 0.058(2) Uani 1 1 d . A .
H26A H 0.1077 0.4811 0.0895 0.070 Uiso 1 1 calc R . .
H26B H 0.1813 0.5622 0.0846 0.070 Uiso 1 1 calc R . .
C27 C 0.1045(5) 0.3478(4) -0.0581(4) 0.0330(14) Uani 1 1 d . . .
H27 H 0.0530 0.3924 -0.0407 0.040 Uiso 1 1 calc R A .
C28 C 0.0991(6) 0.2811(5) -0.0027(5) 0.0451(17) Uani 1 1 d . A .
H28A H 0.1550 0.2397 -0.0143 0.054 Uiso 1 1 calc R . .
H28B H 0.1134 0.3099 0.0578 0.054 Uiso 1 1 calc R . .
C29 C -0.0114(7) 0.2334(5) -0.0206(6) 0.052(2) Uani 1 1 d . . .
H29A H -0.0115 0.1894 0.0140 0.063 Uiso 1 1 calc R A .
H29B H -0.0664 0.2741 -0.0038 0.063 Uiso 1 1 calc R . .
C30 C -0.0387(6) 0.1919(5) -0.1124(6) 0.053(2) Uani 1 1 d . A .
H30A H -0.1103 0.1623 -0.1220 0.063 Uiso 1 1 calc R . .
H30B H 0.0139 0.1488 -0.1285 0.063 Uiso 1 1 calc R . .
C31 C -0.0384(6) 0.2577(5) -0.1673(5) 0.0499(19) Uani 1 1 d . . .
H31A H -0.0948 0.2983 -0.1541 0.060 Uiso 1 1 calc R A .
H31B H -0.0546 0.2289 -0.2277 0.060 Uiso 1 1 calc R . .
C32 C 0.0700(6) 0.3067(5) -0.1524(5) 0.0462(17) Uani 1 1 d . A .
H32A H 0.0660 0.3518 -0.1858 0.055 Uiso 1 1 calc R . .
H32B H 0.1247 0.2672 -0.1727 0.055 Uiso 1 1 calc R . .
C33 C 0.2255(5) 0.4801(4) -0.1094(5) 0.0390(15) Uani 1 1 d . . .
H33 H 0.2119 0.4458 -0.1687 0.047 Uiso 1 1 calc R A .
C34 C 0.1313(7) 0.5396(5) -0.1008(6) 0.057(2) Uani 1 1 d . A .
H34A H 0.0642 0.5052 -0.1044 0.069 Uiso 1 1 calc R . .
H34B H 0.1431 0.5792 -0.0448 0.069 Uiso 1 1 calc R . .
C35 C 0.1209(7) 0.5897(6) -0.1691(6) 0.059(2) Uani 1 1 d . . .
H35A H 0.0616 0.6286 -0.1612 0.071 Uiso 1 1 calc R A .
H35B H 0.1032 0.5502 -0.2248 0.071 Uiso 1 1 calc R . .
C36 C 0.2233(8) 0.6411(6) -0.1679(6) 0.059(2) Uani 1 1 d . A .
H36A H 0.2154 0.6706 -0.2159 0.071 Uiso 1 1 calc R . .
H36B H 0.2364 0.6852 -0.1148 0.071 Uiso 1 1 calc R . .
C37 C 0.3177(7) 0.5855(6) -0.1740(6) 0.061(2) Uani 1 1 d . . .
H37A H 0.3838 0.6217 -0.1686 0.073 Uiso 1 1 calc R A .
H37B H 0.3090 0.5465 -0.2304 0.073 Uiso 1 1 calc R . .
C38 C 0.3291(6) 0.5327(5) -0.1048(5) 0.0436(17) Uani 1 1 d . A .
H38A H 0.3890 0.4944 -0.1127 0.052 Uiso 1 1 calc R . .
H38B H 0.3452 0.5713 -0.0484 0.052 Uiso 1 1 calc R . .
C39 C 0.8821(8) -0.0388(7) -0.3933(6) 0.068(3) Uani 1 1 d . . .
C40 C 0.8658(9) -0.0115(7) -0.4703(7) 0.072(3) Uani 1 1 d . . .
H40 H 0.9036 0.0384 -0.4758 0.080 Uiso 1 1 calc R . .
C41 C 0.7976(11) -0.0550(9) -0.5365(8) 0.087(4) Uani 1 1 d . . .
H41 H 0.7884 -0.0342 -0.5873 0.080 Uiso 1 1 calc R . .
C42 C 0.7422(10) -0.1263(10) -0.5336(8) 0.089(4) Uani 1 1 d . . .
H42 H 0.6956 -0.1561 -0.5816 0.080 Uiso 1 1 calc R . .
C43 C 0.7543(9) -0.1547(7) -0.4606(9) 0.083(3) Uani 1 1 d . . .
H43 H 0.7145 -0.2046 -0.4576 0.080 Uiso 1 1 calc R . .
C44 C 0.8228(9) -0.1133(7) -0.3898(6) 0.071(3) Uani 1 1 d . . .
H44 H 0.8299 -0.1349 -0.3394 0.080 Uiso 1 1 calc R . .
C45 C 0.9569(11) 0.0082(10) -0.3193(8) 0.105(5) Uani 1 1 d . . .
H45A H 0.9909 0.0574 -0.3343 0.080 Uiso 1 1 calc R . .
H45B H 1.0119 -0.0298 -0.3031 0.080 Uiso 1 1 calc R . .
H45C H 0.9172 0.0279 -0.2716 0.080 Uiso 1 1 calc R . .
C46 C 1.0960(12) -0.2443(9) -0.4869(9) 0.093(4) Uani 1 1 d . . .
C47 C 1.0068(10) -0.2304(8) -0.5396(9) 0.086(3) Uani 1 1 d . . .
H47 H 0.9734 -0.1777 -0.5267 0.080 Uiso 1 1 calc R . .
C48 C 0.9648(17) -0.2896(10) -0.6094(9) 0.124(6) Uani 1 1 d . . .
H48 H 0.9036 -0.2799 -0.6460 0.080 Uiso 1 1 calc R . .
C49 C 1.022(2) -0.3713(17) -0.6247(16) 0.217(15) Uani 1 1 d . . .
H49 H 0.9946 -0.4190 -0.6677 0.080 Uiso 1 1 calc R . .
C50 C 1.113(2) -0.3731(10) -0.5745(13) 0.134(7) Uani 1 1 d . . .
H50 H 1.1544 -0.4211 -0.5907 0.080 Uiso 1 1 calc R . .
C51 C 1.1538(14) -0.3194(11) -0.5071(11) 0.109(5) Uani 1 1 d . . .
H51 H 1.2176 -0.3291 -0.4733 0.080 Uiso 1 1 calc R . .
C52 C 1.1370(16) -0.1782(11) -0.4074(12) 0.143(7) Uani 1 1 d . . .
H52A H 1.0897 -0.1304 -0.4019 0.080 Uiso 1 1 calc R . .
H52B H 1.2094 -0.1576 -0.4112 0.080 Uiso 1 1 calc R . .
H52C H 1.1383 -0.2041 -0.3578 0.080 Uiso 1 1 calc R . .
C53 C 0.8410(16) -0.3647(10) -0.3876(9) 0.104(5) Uani 1 1 d . . .
C54 C 0.7407(12) -0.3630(9) -0.3588(10) 0.099(4) Uani 1 1 d . . .
H54A H 0.6804 -0.3943 -0.3932 0.080 Uiso 1 1 calc R . .
C55 C 0.7316(14) -0.3158(9) -0.2809(11) 0.097(4) Uani 1 1 d . . .
H55A H 0.6642 -0.3149 -0.2608 0.080 Uiso 1 1 calc R . .
C56 C 0.8149(19) -0.2708(9) -0.2316(9) 0.109(6) Uani 1 1 d . . .
H56A H 0.8042 -0.2378 -0.1780 0.080 Uiso 1 1 calc R . .
C57 C 0.9133(18) -0.2700(9) -0.2545(11) 0.123(6) Uani 1 1 d . . .
H57A H 0.9719 -0.2382 -0.2182 0.080 Uiso 1 1 calc R . .
C58 C 0.9251(12) -0.3166(10) -0.3314(13) 0.107(5) Uani 1 1 d . . .
H58A H 0.9942 -0.3170 -0.3487 0.080 Uiso 1 1 calc R . .
C59 C 0.872(3) -0.4136(17) -0.4653(16) 0.31(2) Uani 1 1 d . . .
H59A H 0.8095 -0.4447 -0.5008 0.080 Uiso 1 1 calc R . .
H59B H 0.9252 -0.4543 -0.4516 0.080 Uiso 1 1 calc R . .
H59C H 0.9039 -0.3749 -0.4959 0.080 Uiso 1 1 calc R . .
C60 C 0.478(3) -0.535(2) -0.468(2) 0.112(9) Uiso 0.50 1 d P . .
C61 C 0.4422(16) -0.4431(13) -0.4776(13) 0.141(7) Uiso 1 1 d . . .
C62 C 0.469(3) -0.417(2) -0.525(2) 0.114(10) Uiso 0.50 1 d P . .
C63 C 0.551(2) -0.4331(17) -0.5841(17) 0.179(9) Uiso 1 1 d . . .
C64 C 0.592(3) -0.522(2) -0.575(2) 0.114(10) Uiso 0.50 1 d P . .
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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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
C1 Pt1 P1 96.1(2) . . ?
C1 Pt1 I1 166.3(2) . . ?
P1 Pt1 I1 97.60(4) . . ?
C1 Pt1 Pt2 83.1(2) . . ?
P1 Pt1 Pt2 177.83(4) . . ?
I1 Pt1 Pt2 83.242(18) . . ?
C2A Pt2 C2B 165.9(9) . . ?
C2A Pt2 P2 98.1(4) . . ?
C2B Pt2 P2 93.6(8) . . ?
C2A Pt2 I2B 3.4(4) . . ?
C2B Pt2 I2B 164.0(8) . . ?
P2 Pt2 I2B 101.1(2) . . ?
C2A Pt2 I2A 164.7(4) . . ?
C2B Pt2 I2A 11.2(10) . . ?
P2 Pt2 I2A 96.92(5) . . ?
I2B Pt2 I2A 161.4(2) . . ?
C2A Pt2 Pt1 81.4(4) . . ?
C2B Pt2 Pt1 85.7(8) . . ?
P2 Pt2 Pt1 170.22(5) . . ?
I2B Pt2 Pt1 78.7(2) . . ?
I2A Pt2 Pt1 84.27(2) . . ?
O2A C2A Pt2 176(3) . . ?
O2B C2B Pt2 174(3) . . ?
C9 P1 C3 111.0(3) . . ?
C9 P1 C15 105.1(3) . . ?
C3 P1 C15 106.6(3) . . ?
C9 P1 Pt1 115.7(2) . . ?
C3 P1 Pt1 110.1(2) . . ?
C15 P1 Pt1 107.7(2) . . ?
C21 P2 C33 112.8(3) . . ?
C21 P2 C27 104.7(3) . . ?
C33 P2 C27 103.6(3) . . ?
C21 P2 Pt2 114.7(2) . . ?
C33 P2 Pt2 111.5(2) . . ?
C27 P2 Pt2 108.6(2) . . ?
O1 C1 Pt1 173.2(8) . . ?
C8 C3 C4 110.5(6) . . ?
C8 C3 P1 115.1(5) . . ?
C4 C3 P1 115.0(5) . . ?
C8 C3 H3 105.0 . . ?
C4 C3 H3 105.0 . . ?
P1 C3 H3 105.0 . . ?
C5 C4 C3 110.1(6) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C4 111.6(6) . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 111.0(6) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 111.6(6) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C3 C8 C7 110.4(6) . . ?
C3 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C3 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C14 110.9(5) . . ?
C10 C9 P1 111.7(4) . . ?
C14 C9 P1 117.3(5) . . ?
C10 C9 H9 105.3 . . ?
C14 C9 H9 105.3 . . ?
P1 C9 H9 105.3 . . ?
C9 C10 C11 109.5(6) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 112.3(6) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 110.9(6) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 C14 111.8(6) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C9 109.0(6) . . ?
C13 C14 H14A 109.9 . . ?
C9 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C9 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C20 C15 C16 110.0(5) . . ?
C20 C15 P1 109.6(5) . . ?
C16 C15 P1 112.6(4) . . ?
C20 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
P1 C15 H15 108.2 . . ?
C15 C16 C17 112.1(6) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 110.7(6) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 C19 110.7(7) . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 111.3(6) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 111.5(6) . . ?
C15 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C15 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C26 110.2(6) . . ?
C22 C21 P2 112.9(5) . . ?
C26 C21 P2 117.1(5) . . ?
C22 C21 H21 105.2 . . ?
C26 C21 H21 105.2 . . ?
P2 C21 H21 105.2 . . ?
C21 C22 C23 109.0(7) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 110.0(8) . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 111.6(7) . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.5(8) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 110.0(7) . . ?
C21 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C32 110.7(6) . . ?
C28 C27 P2 111.3(5) . . ?
C32 C27 P2 111.0(5) . . ?
C28 C27 H27 107.9 . . ?
C32 C27 H27 107.9 . . ?
P2 C27 H27 107.9 . . ?
C29 C28 C27 111.1(6) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 C28 111.4(7) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 C31 110.7(6) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 111.1(6) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C27 112.2(6) . . ?
C31 C32 H32A 109.2 . . ?
C27 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C27 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C38 C33 C34 109.7(6) . . ?
C38 C33 P2 112.6(5) . . ?
C34 C33 P2 117.8(5) . . ?
C38 C33 H33 105.2 . . ?
C34 C33 H33 105.2 . . ?
P2 C33 H33 105.2 . . ?
C35 C34 C33 110.8(7) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.3(8) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C35 111.6(7) . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 111.7(7) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C33 C38 C37 109.9(7) . . ?
C33 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C44 116.1(10) . . ?
C40 C39 C45 122.1(12) . . ?
C44 C39 C45 121.8(11) . . ?
C41 C40 C39 121.2(11) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C40 122.8(12) . . ?
C42 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C41 C42 C43 118.3(12) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 122.2(11) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C39 119.5(10) . . ?
C43 C44 H44 120.3 . . ?
C39 C44 H44 120.3 . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 121.0(15) . . ?
C47 C46 C52 120.4(14) . . ?
C51 C46 C52 118.6(15) . . ?
C48 C47 C46 122.2(14) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C49 115.4(17) . . ?
C47 C48 H48 122.3 . . ?
C49 C48 H48 122.3 . . ?
C50 C49 C48 116.2(18) . . ?
C50 C49 H49 121.9 . . ?
C48 C49 H49 121.9 . . ?
C51 C50 C49 129(2) . . ?
C51 C50 H50 115.3 . . ?
C49 C50 H50 115.3 . . ?
C50 C51 C46 115.0(18) . . ?
C50 C51 H51 122.5 . . ?
C46 C51 H51 122.5 . . ?
C46 C52 H52A 109.5 . . ?
C46 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C46 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 116.1(13) . . ?
C54 C53 C59 129(2) . . ?
C58 C53 C59 115(2) . . ?
C55 C54 C53 118.7(15) . . ?
C55 C54 H54A 120.7 . . ?
C53 C54 H54A 120.7 . . ?
C56 C55 C54 121.8(14) . . ?
C56 C55 H55A 119.1 . . ?
C54 C55 H55A 119.1 . . ?
C55 C56 C57 122.8(15) . . ?
C55 C56 H56A 118.6 . . ?
C57 C56 H56A 118.6 . . ?
C56 C57 C58 116.8(18) . . ?
C56 C57 H57A 121.6 . . ?
C58 C57 H57A 121.6 . . ?
C57 C58 C53 123.8(16) . . ?
C57 C58 H58A 118.1 . . ?
C53 C58 H58A 118.1 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 C63 86(4) 2_644 2_644 ?
C62 C60 C64 156(4) 2_644 2_644 ?
C63 C60 C64 73(3) 2_644 2_644 ?
C62 C60 C61 46(3) 2_644 2_644 ?
C63 C60 C61 132(4) 2_644 2_644 ?
C64 C60 C61 154(3) 2_644 2_644 ?
C62 C60 C61 151(4) 2_644 . ?
C63 C60 C61 121(3) 2_644 . ?
C64 C60 C61 48.1(19) 2_644 . ?
C61 C60 C61 106(3) 2_644 . ?
C62 C60 C60 103(4) 2_644 2_644 ?
C63 C60 C60 168(4) 2_644 2_644 ?
C64 C60 C60 97(3) 2_644 2_644 ?
C61 C60 C60 57(2) 2_644 2_644 ?
C61 C60 C60 49.3(19) . 2_644 ?
C62 C61 C64 177(4) . 2_644 ?
C62 C61 C60 46(2) . 2_644 ?
C64 C61 C60 132(3) 2_644 2_644 ?
C62 C61 C60 119(3) . . ?
C64 C61 C60 59(2) 2_644 . ?
C60 C61 C60 74(3) 2_644 . ?
C60 C62 C61 88(4) 2_644 . ?
C60 C62 C63 51(3) 2_644 . ?
C61 C62 C63 139(4) . . ?
C60 C63 C62 43(2) 2_644 . ?
C60 C63 C64 61(3) 2_644 . ?
C62 C63 C64 104(3) . . ?
C61 C64 C60 73(2) 2_644 2_644 ?
C61 C64 C63 118(3) 2_644 . ?
C60 C64 C63 45.8(18) 2_644 . ?
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 C1 1.905(10) . ?
Pt1 P1 2.3535(16) . ?
Pt1 I1 2.6353(7) . ?
Pt1 Pt2 2.6374(5) . ?
Pt2 C2A 1.845(8) . ?
Pt2 C2B 1.856(8) . ?
Pt2 P2 2.3440(17) . ?
Pt2 I2B 2.604(6) . ?
Pt2 I2A 2.6246(11) . ?
O2A C2A 1.140(9) . ?
O2B C2B 1.146(8) . ?
P1 C9 1.843(6) . ?
P1 C3 1.847(7) . ?
P1 C15 1.850(6) . ?
P2 C21 1.841(8) . ?
P2 C33 1.847(7) . ?
P2 C27 1.856(6) . ?
O1 C1 1.015(10) . ?
C3 C8 1.532(9) . ?
C3 C4 1.534(9) . ?
C3 H3 1.0000 . ?
C4 C5 1.529(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.521(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.531(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.535(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.531(9) . ?
C9 C14 1.541(9) . ?
C9 H9 1.0000 . ?
C10 C11 1.535(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.510(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.528(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.535(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.527(9) . ?
C15 C16 1.544(9) . ?
C15 H15 1.0000 . ?
C16 C17 1.547(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.511(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.533(11) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.533(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(10) . ?
C21 C26 1.532(10) . ?
C21 H21 1.0000 . ?
C22 C23 1.552(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.487(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.536(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.541(10) . ?
C27 C32 1.543(10) . ?
C27 H27 1.0000 . ?
C28 C29 1.541(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.499(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.519(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.527(10) . ?
C33 C34 1.546(10) . ?
C33 H33 1.0000 . ?
C34 C35 1.496(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.515(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.508(13) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.538(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.405(15) . ?
C39 C44 1.412(16) . ?
C39 C45 1.488(15) . ?
C40 C41 1.347(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.341(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.351(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(16) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.378(18) . ?
C46 C51 1.43(2) . ?
C46 C52 1.52(2) . ?
C47 C48 1.362(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.50(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.33(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.29(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.41(2) . ?
C53 C58 1.41(2) . ?
C53 C59 1.45(3) . ?
C54 C55 1.36(2) . ?
C54 H54A 0.9500 . ?
C55 C56 1.34(2) . ?
C55 H55A 0.9500 . ?
C56 C57 1.34(2) . ?
C56 H56A 0.9500 . ?
C57 C58 1.35(2) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.03(4) 2_644 ?
C60 C63 1.17(4) 2_644 ?
C60 C64 1.43(5) 2_644 ?
C60 C61 1.43(4) 2_644 ?
C60 C61 1.59(4) . ?
C60 C60 1.81(7) 2_644 ?
C61 C62 1.04(4) . ?
C61 C64 1.24(4) 2_644 ?
C61 C60 1.43(4) 2_644 ?
C62 C60 1.03(4) 2_644 ?
C62 C63 1.50(4) . ?
C63 C60 1.17(4) 2_644 ?
C63 C64 1.55(4) . ?
C64 C61 1.24(4) 2_644 ?
C64 C60 1.43(5) 2_644 ?
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
C1 Pt1 Pt2 C2A 98.5(5) . . . . ?
P1 Pt1 Pt2 C2A 31.2(12) . . . . ?
I1 Pt1 Pt2 C2A -81.9(4) . . . . ?
C1 Pt1 Pt2 C2B -87.3(10) . . . . ?
P1 Pt1 Pt2 C2B -154.5(15) . . . . ?
I1 Pt1 Pt2 C2B 92.4(10) . . . . ?
C1 Pt1 Pt2 P2 -173.7(4) . . . . ?
P1 Pt1 Pt2 P2 119.0(11) . . . . ?
I1 Pt1 Pt2 P2 5.9(3) . . . . ?
C1 Pt1 Pt2 I2B 96.4(4) . . . . ?
P1 Pt1 Pt2 I2B 29.1(11) . . . . ?
I1 Pt1 Pt2 I2B -84.0(3) . . . . ?
C1 Pt1 Pt2 I2A -76.2(3) . . . . ?
P1 Pt1 Pt2 I2A -143.4(11) . . . . ?
I1 Pt1 Pt2 I2A 103.48(3) . . . . ?
C2B Pt2 C2A O2A -135(27) . . . . ?
P2 Pt2 C2A O2A 79(27) . . . . ?
I2B Pt2 C2A O2A -74(27) . . . . ?
I2A Pt2 C2A O2A -91(27) . . . . ?
Pt1 Pt2 C2A O2A -111(27) . . . . ?
C2A Pt2 C2B O2B -148(33) . . . . ?
P2 Pt2 C2B O2B -2(35) . . . . ?
I2B Pt2 C2B O2B -159(33) . . . . ?
I2A Pt2 C2B O2B 106(36) . . . . ?
Pt1 Pt2 C2B O2B -172(35) . . . . ?
C1 Pt1 P1 C9 166.5(4) . . . . ?
I1 Pt1 P1 C9 -13.7(2) . . . . ?
Pt2 Pt1 P1 C9 -126.5(11) . . . . ?
C1 Pt1 P1 C3 39.6(3) . . . . ?
I1 Pt1 P1 C3 -140.5(2) . . . . ?
Pt2 Pt1 P1 C3 106.6(11) . . . . ?
C1 Pt1 P1 C15 -76.3(3) . . . . ?
I1 Pt1 P1 C15 103.5(2) . . . . ?
Pt2 Pt1 P1 C15 -9.3(12) . . . . ?
C2A Pt2 P2 C21 -149.4(5) . . . . ?
C2B Pt2 P2 C21 38.5(10) . . . . ?
I2B Pt2 P2 C21 -147.8(4) . . . . ?
I2A Pt2 P2 C21 27.8(2) . . . . ?
Pt1 Pt2 P2 C21 124.3(3) . . . . ?
C2A Pt2 P2 C33 -19.6(5) . . . . ?
C2B Pt2 P2 C33 168.3(10) . . . . ?
I2B Pt2 P2 C33 -18.0(4) . . . . ?
I2A Pt2 P2 C33 157.6(3) . . . . ?
Pt1 Pt2 P2 C33 -106.0(3) . . . . ?
C2A Pt2 P2 C27 93.9(5) . . . . ?
C2B Pt2 P2 C27 -78.2(10) . . . . ?
I2B Pt2 P2 C27 95.5(4) . . . . ?
I2A Pt2 P2 C27 -88.9(2) . . . . ?
Pt1 Pt2 P2 C27 7.5(4) . . . . ?
P1 Pt1 C1 O1 -59(7) . . . . ?
I1 Pt1 C1 O1 121(6) . . . . ?
Pt2 Pt1 C1 O1 123(7) . . . . ?
C9 P1 C3 C8 47.8(6) . . . . ?
C15 P1 C3 C8 -66.1(6) . . . . ?
Pt1 P1 C3 C8 177.3(4) . . . . ?
C9 P1 C3 C4 -82.3(5) . . . . ?
C15 P1 C3 C4 163.7(5) . . . . ?
Pt1 P1 C3 C4 47.2(5) . . . . ?
C8 C3 C4 C5 58.0(8) . . . . ?
P1 C3 C4 C5 -169.6(5) . . . . ?
C3 C4 C5 C6 -57.3(8) . . . . ?
C4 C5 C6 C7 55.5(9) . . . . ?
C5 C6 C7 C8 -54.7(9) . . . . ?
C4 C3 C8 C7 -57.3(8) . . . . ?
P1 C3 C8 C7 170.4(5) . . . . ?
C6 C7 C8 C3 55.7(8) . . . . ?
C3 P1 C9 C10 57.2(5) . . . . ?
C15 P1 C9 C10 172.1(5) . . . . ?
Pt1 P1 C9 C10 -69.3(5) . . . . ?
C3 P1 C9 C14 -72.5(6) . . . . ?
C15 P1 C9 C14 42.4(6) . . . . ?
Pt1 P1 C9 C14 161.1(4) . . . . ?
C14 C9 C10 C11 -58.0(8) . . . . ?
P1 C9 C10 C11 169.1(5) . . . . ?
C9 C10 C11 C12 56.2(9) . . . . ?
C10 C11 C12 C13 -55.0(9) . . . . ?
C11 C12 C13 C14 55.5(9) . . . . ?
C12 C13 C14 C9 -57.0(8) . . . . ?
C10 C9 C14 C13 58.5(8) . . . . ?
P1 C9 C14 C13 -171.4(5) . . . . ?
C9 P1 C15 C20 59.5(5) . . . . ?
C3 P1 C15 C20 177.4(4) . . . . ?
Pt1 P1 C15 C20 -64.4(5) . . . . ?
C9 P1 C15 C16 -177.8(5) . . . . ?
C3 P1 C15 C16 -59.9(6) . . . . ?
Pt1 P1 C15 C16 58.3(5) . . . . ?
C20 C15 C16 C17 -54.5(8) . . . . ?
P1 C15 C16 C17 -177.0(5) . . . . ?
C15 C16 C17 C18 55.9(9) . . . . ?
C16 C17 C18 C19 -56.4(9) . . . . ?
C17 C18 C19 C20 57.3(9) . . . . ?
C16 C15 C20 C19 54.8(8) . . . . ?
P1 C15 C20 C19 179.0(5) . . . . ?
C18 C19 C20 C15 -56.8(9) . . . . ?
C33 P2 C21 C22 -71.6(6) . . . . ?
C27 P2 C21 C22 176.5(6) . . . . ?
Pt2 P2 C21 C22 57.5(6) . . . . ?
C33 P2 C21 C26 57.9(7) . . . . ?
C27 P2 C21 C26 -54.0(7) . . . . ?
Pt2 P2 C21 C26 -172.9(5) . . . . ?
C26 C21 C22 C23 59.8(10) . . . . ?
P2 C21 C22 C23 -167.2(6) . . . . ?
C21 C22 C23 C24 -58.1(10) . . . . ?
C22 C23 C24 C25 56.7(11) . . . . ?
C23 C24 C25 C26 -55.9(11) . . . . ?
C22 C21 C26 C25 -58.8(10) . . . . ?
P2 C21 C26 C25 170.4(6) . . . . ?
C24 C25 C26 C21 56.6(10) . . . . ?
C21 P2 C27 C28 -59.0(6) . . . . ?
C33 P2 C27 C28 -177.4(5) . . . . ?
Pt2 P2 C27 C28 64.0(5) . . . . ?
C21 P2 C27 C32 177.1(5) . . . . ?
C33 P2 C27 C32 58.7(5) . . . . ?
Pt2 P2 C27 C32 -59.9(5) . . . . ?
C32 C27 C28 C29 -52.6(8) . . . . ?
P2 C27 C28 C29 -176.6(5) . . . . ?
C27 C28 C29 C30 56.6(9) . . . . ?
C28 C29 C30 C31 -58.6(9) . . . . ?
C29 C30 C31 C32 57.5(10) . . . . ?
C30 C31 C32 C27 -54.7(9) . . . . ?
C28 C27 C32 C31 52.3(8) . . . . ?
P2 C27 C32 C31 176.5(5) . . . . ?
C21 P2 C33 C38 66.8(6) . . . . ?
C27 P2 C33 C38 179.4(5) . . . . ?
Pt2 P2 C33 C38 -64.0(5) . . . . ?
C21 P2 C33 C34 -62.4(7) . . . . ?
C27 P2 C33 C34 50.2(7) . . . . ?
Pt2 P2 C33 C34 166.8(6) . . . . ?
C38 C33 C34 C35 58.6(10) . . . . ?
P2 C33 C34 C35 -170.9(6) . . . . ?
C33 C34 C35 C36 -57.2(11) . . . . ?
C34 C35 C36 C37 55.4(11) . . . . ?
C35 C36 C37 C38 -54.6(11) . . . . ?
C34 C33 C38 C37 -57.0(9) . . . . ?
P2 C33 C38 C37 169.8(6) . . . . ?
C36 C37 C38 C33 55.9(10) . . . . ?
C44 C39 C40 C41 -0.2(14) . . . . ?
C45 C39 C40 C41 -179.9(10) . . . . ?
C39 C40 C41 C42 -0.5(17) . . . . ?
C40 C41 C42 C43 1.1(18) . . . . ?
C41 C42 C43 C44 -1.0(17) . . . . ?
C42 C43 C44 C39 0.3(15) . . . . ?
C40 C39 C44 C43 0.3(13) . . . . ?
C45 C39 C44 C43 -180.0(10) . . . . ?
C51 C46 C47 C48 5(2) . . . . ?
C52 C46 C47 C48 -177.1(15) . . . . ?
C46 C47 C48 C49 0(2) . . . . ?
C47 C48 C49 C50 -7(3) . . . . ?
C48 C49 C50 C51 10(4) . . . . ?
C49 C50 C51 C46 -5(3) . . . . ?
C47 C46 C51 C50 -3(2) . . . . ?
C52 C46 C51 C50 178.8(15) . . . . ?
C58 C53 C54 C55 0.4(19) . . . . ?
C59 C53 C54 C55 175.9(17) . . . . ?
C53 C54 C55 C56 0.6(19) . . . . ?
C54 C55 C56 C57 -1(2) . . . . ?
C55 C56 C57 C58 0.9(19) . . . . ?
C56 C57 C58 C53 0(2) . . . . ?
C54 C53 C58 C57 -1(2) . . . . ?
C59 C53 C58 C57 -176.9(16) . . . . ?
C62 C60 C61 C62 26(11) 2_644 . . . ?
C63 C60 C61 C62 -180(4) 2_644 . . . ?
C64 C60 C61 C62 -177(4) 2_644 . . . ?
C61 C60 C61 C62 9(4) 2_644 . . . ?
C60 C60 C61 C62 9(4) 2_644 . . . ?
C62 C60 C61 C64 -157(9) 2_644 . . 2_644 ?
C63 C60 C61 C64 -3(3) 2_644 . . 2_644 ?
C61 C60 C61 C64 -174(3) 2_644 . . 2_644 ?
C60 C60 C61 C64 -174(3) 2_644 . . 2_644 ?
C62 C60 C61 C60 17(7) 2_644 . . 2_644 ?
C63 C60 C61 C60 171(5) 2_644 . . 2_644 ?
C64 C60 C61 C60 174(3) 2_644 . . 2_644 ?
C61 C60 C61 C60 0.000(6) 2_644 . . 2_644 ?
C64 C61 C62 C60 -63(63) 2_644 . . 2_644 ?
C60 C61 C62 C60 -12(5) . . . 2_644 ?
C64 C61 C62 C63 -64(64) 2_644 . . . ?
C60 C61 C62 C63 -1(4) 2_644 . . . ?
C60 C61 C62 C63 -13(7) . . . . ?
C61 C62 C63 C60 1(5) . . . 2_644 ?
C60 C62 C63 C64 9(4) 2_644 . . . ?
C61 C62 C63 C64 10(6) . . . . ?
C60 C63 C64 C61 3(3) 2_644 . . 2_644 ?
C62 C63 C64 C61 -4(4) . . . 2_644 ?
C62 C63 C64 C60 -7(3) . . . 2_644 ?
