#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332349
loop_
_publ_author_name
'Forniés, Juan'
'Fortuño, Consuelo'
'Ibáñez, Susana'
'Martín, Antonio'
_publ_section_title
;
 From a Trinuclear Platinum(III) Phosphido Derivative to a Platinum(II)
 Cluster:  Formation of a P−C Bond†
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4850
_journal_page_last               4858
_journal_paper_doi               10.1021/ic0602695
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C92.2 H84.4 F20 I N O1.4 P4 Pt3'
_chemical_formula_weight         2444.86
_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                102.013(5)
_cell_angle_beta                 96.383(5)
_cell_angle_gamma                106.136(4)
_cell_formula_units_Z            2
_cell_length_a                   12.146(3)
_cell_length_b                   17.504(4)
_cell_length_c                   23.088(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4536.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24908
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    5.113
_exptl_absorpt_correction_T_max  0.6032
_exptl_absorpt_correction_T_min  0.2283
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.884
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         15801
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0594
_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)+(0.0600P)²+39.2238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                13929
_reflns_number_total             15801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602695sup1.cif
_cod_data_source_block           3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4536.7(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C92.20 H84.40 F20 I N O1.40 P4 Pt3'
_cod_database_code               4332349
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 0.62574(3) 0.34749(2) 0.246976(17) 0.01859(10) Uani 1 1 d . . .
Pt2 Pt 0.48765(3) 0.13288(2) 0.234840(17) 0.01851(10) Uani 1 1 d . . .
Pt3 Pt 0.46523(3) -0.07122(2) 0.228541(17) 0.01896(10) Uani 1 1 d . . .
I I 0.37430(6) -0.00628(4) 0.14756(3) 0.03006(17) Uani 1 1 d . . .
P1 P 0.5300(2) 0.22619(17) 0.17579(12) 0.0236(6) Uani 1 1 d . . .
P2 P 0.5883(2) 0.25269(15) 0.30300(11) 0.0187(5) Uani 1 1 d . . .
P3 P 0.4311(2) 0.03720(15) 0.29211(12) 0.0196(5) Uani 1 1 d . . .
P4 P 0.5225(2) -0.15956(15) 0.15732(12) 0.0207(5) Uani 1 1 d . . .
F1 F 0.8484(5) 0.4359(4) 0.1904(3) 0.0324(15) Uani 1 1 d . . .
F2 F 0.8762(6) 0.5430(4) 0.1220(4) 0.0475(19) Uani 1 1 d . . .
F3 F 0.6969(7) 0.5974(5) 0.0860(4) 0.055(2) Uani 1 1 d . . .
F4 F 0.4870(6) 0.5415(4) 0.1192(3) 0.0416(17) Uani 1 1 d . . .
F5 F 0.4577(4) 0.4350(4) 0.1881(3) 0.0274(13) Uani 1 1 d . . .
F6 F 0.8891(5) 0.4168(4) 0.3240(3) 0.0326(15) Uani 1 1 d . . .
F7 F 0.9919(5) 0.5407(5) 0.4210(3) 0.0460(19) Uani 1 1 d . . .
F8 F 0.8743(6) 0.6435(5) 0.4685(3) 0.050(2) Uani 1 1 d . . .
F9 F 0.6497(6) 0.6180(4) 0.4173(3) 0.0393(16) Uani 1 1 d . . .
F10 F 0.5428(5) 0.4905(4) 0.3230(3) 0.0279(14) Uani 1 1 d . . .
F11 F 0.3494(5) -0.1807(4) 0.3148(3) 0.0312(14) Uani 1 1 d . . .
F12 F 0.4433(6) -0.2430(4) 0.3958(3) 0.0365(15) Uani 1 1 d . . .
F13 F 0.6791(6) -0.2073(4) 0.4244(3) 0.0454(18) Uani 1 1 d . . .
F14 F 0.8185(5) -0.1083(4) 0.3677(3) 0.0422(17) Uani 1 1 d . . .
F15 F 0.7275(5) -0.0453(4) 0.2857(3) 0.0299(14) Uani 1 1 d . . .
F16 F 0.4199(5) -0.2945(4) 0.2122(3) 0.0383(16) Uani 1 1 d . . .
F17 F 0.5182(6) -0.3805(4) 0.2706(3) 0.0465(18) Uani 1 1 d . . .
F18 F 0.7502(6) -0.3588(5) 0.2796(4) 0.054(2) Uani 1 1 d . . .
F19 F 0.8810(6) -0.2496(5) 0.2268(4) 0.0495(19) Uani 1 1 d . . .
F20 F 0.7868(6) -0.1575(5) 0.1725(3) 0.0455(18) Uani 1 1 d . . .
C1 C 0.6492(8) 0.4272(6) 0.1923(5) 0.022(2) Uani 1 1 d . . .
C2 C 0.7546(8) 0.4593(6) 0.1734(5) 0.024(2) Uani 1 1 d . . .
C3 C 0.7729(10) 0.5146(7) 0.1387(5) 0.034(3) Uani 1 1 d . . .
C4 C 0.6807(10) 0.5422(7) 0.1190(5) 0.030(2) Uani 1 1 d . . .
C5 C 0.5772(9) 0.5139(6) 0.1368(5) 0.027(2) Uani 1 1 d . . .
C6 C 0.5606(8) 0.4590(6) 0.1722(4) 0.019(2) Uani 1 1 d . . .
C7 C 0.7100(8) 0.4462(6) 0.3197(4) 0.020(2) Uani 1 1 d . . .
C8 C 0.8246(8) 0.4660(7) 0.3470(5) 0.027(2) Uani 1 1 d . . .
C9 C 0.8797(9) 0.5294(7) 0.3960(5) 0.033(3) Uani 1 1 d . . .
C10 C 0.8217(10) 0.5794(7) 0.4198(5) 0.037(3) Uani 1 1 d . . .
C11 C 0.7073(10) 0.5674(7) 0.3945(5) 0.032(3) Uani 1 1 d . . .
C12 C 0.6558(9) 0.5011(7) 0.3456(5) 0.029(2) Uani 1 1 d . . .
C13 C 0.5340(8) -0.1099(6) 0.2964(4) 0.018(2) Uani 1 1 d . . .
C14 C 0.4673(9) -0.1595(6) 0.3262(5) 0.026(2) Uani 1 1 d . . .
C15 C 0.5131(9) -0.1936(6) 0.3696(5) 0.025(2) Uani 1 1 d . . .
C16 C 0.6331(10) -0.1748(7) 0.3832(5) 0.028(2) Uani 1 1 d . . .
C17 C 0.7032(8) -0.1235(6) 0.3550(5) 0.024(2) Uani 1 1 d . . .
C18 C 0.6523(9) -0.0932(6) 0.3127(5) 0.024(2) Uani 1 1 d . . .
C19 C 0.5990(8) -0.2229(6) 0.1896(5) 0.020(2) Uani 1 1 d . . .
C20 C 0.5352(9) -0.2812(6) 0.2152(5) 0.023(2) Uani 1 1 d . . .
C21 C 0.5844(8) -0.3263(6) 0.2458(5) 0.021(2) Uani 1 1 d . . .
C22 C 0.7004(10) -0.3159(6) 0.2502(5) 0.028(2) Uani 1 1 d . . .
C23 C 0.7676(9) -0.2590(7) 0.2247(5) 0.030(2) Uani 1 1 d . . .
C24 C 0.7176(9) -0.2124(6) 0.1962(5) 0.027(2) Uani 1 1 d . . .
C25 C 0.6099(10) 0.1983(7) 0.1163(5) 0.029(2) Uani 1 1 d . . .
C26 C 0.5522(13) 0.1365(8) 0.0647(5) 0.042(3) Uani 1 1 d . . .
H26A H 0.4716 0.1081 0.0604 0.050 Uiso 1 1 calc R . .
C27 C 0.6139(15) 0.1167(9) 0.0196(6) 0.052(4) Uani 1 1 d . . .
H27A H 0.5758 0.0742 -0.0157 0.062 Uiso 1 1 calc R . .
C28 C 0.7275(16) 0.1578(9) 0.0260(6) 0.055(4) Uani 1 1 d . . .
H28A H 0.7680 0.1449 -0.0057 0.066 Uiso 1 1 calc R . .
C29 C 0.7870(13) 0.2178(9) 0.0767(6) 0.048(3) Uani 1 1 d . . .
H29A H 0.8679 0.2449 0.0806 0.058 Uiso 1 1 calc R . .
C30 C 0.7262(12) 0.2389(8) 0.1230(6) 0.039(3) Uani 1 1 d . . .
H30A H 0.7655 0.2807 0.1585 0.046 Uiso 1 1 calc R . .
C31 C 0.3990(10) 0.2315(7) 0.1322(5) 0.030(3) Uani 1 1 d . . .
C32 C 0.4095(13) 0.2764(8) 0.0884(5) 0.046(3) Uani 1 1 d . . .
H32A H 0.4844 0.3014 0.0804 0.055 Uiso 1 1 calc R . .
C33 C 0.3111(15) 0.2849(9) 0.0562(6) 0.055(4) Uani 1 1 d . . .
H33A H 0.3196 0.3172 0.0277 0.065 Uiso 1 1 calc R . .
C34 C 0.2035(17) 0.2471(11) 0.0657(6) 0.070(6) Uani 1 1 d . . .
H34A H 0.1370 0.2521 0.0429 0.084 Uiso 1 1 calc R . .
C35 C 0.1889(12) 0.2020(10) 0.1076(7) 0.062(5) Uani 1 1 d . . .
H35A H 0.1133 0.1772 0.1148 0.075 Uiso 1 1 calc R . .
C36 C 0.2894(12) 0.1928(8) 0.1401(5) 0.044(3) Uani 1 1 d . . .
H36A H 0.2799 0.1592 0.1678 0.053 Uiso 1 1 calc R . .
C37 C 0.7220(8) 0.2467(6) 0.3430(5) 0.025(2) Uani 1 1 d . . .
C38 C 0.7771(9) 0.1930(7) 0.3163(5) 0.030(2) Uani 1 1 d . . .
H38A H 0.7433 0.1573 0.2775 0.036 Uiso 1 1 calc R . .
C39 C 0.8827(10) 0.1911(8) 0.3463(6) 0.043(3) Uani 1 1 d . . .
H39A H 0.9185 0.1526 0.3283 0.052 Uiso 1 1 calc R . .
C40 C 0.9351(10) 0.2442(9) 0.4013(6) 0.050(4) Uani 1 1 d . . .
H40A H 1.0074 0.2432 0.4211 0.060 Uiso 1 1 calc R . .
C41 C 0.8821(10) 0.2991(8) 0.4275(6) 0.043(3) Uani 1 1 d . . .
H41A H 0.9189 0.3367 0.4652 0.051 Uiso 1 1 calc R . .
C42 C 0.7760(9) 0.2999(7) 0.3997(5) 0.028(2) Uani 1 1 d . . .
H42A H 0.7391 0.3367 0.4191 0.034 Uiso 1 1 calc R . .
C43 C 0.5020(8) 0.2757(6) 0.3596(4) 0.021(2) Uani 1 1 d . . .
C44 C 0.5069(8) 0.2517(6) 0.4136(4) 0.022(2) Uani 1 1 d . . .
H44A H 0.5624 0.2256 0.4242 0.027 Uiso 1 1 calc R . .
C45 C 0.4295(10) 0.2663(7) 0.4522(5) 0.030(2) Uani 1 1 d . . .
H45A H 0.4343 0.2512 0.4894 0.036 Uiso 1 1 calc R . .
C46 C 0.3479(9) 0.3017(7) 0.4372(5) 0.031(3) Uani 1 1 d . . .
H46A H 0.2938 0.3086 0.4630 0.038 Uiso 1 1 calc R . .
C47 C 0.3427(9) 0.3279(7) 0.3849(5) 0.030(3) Uani 1 1 d . . .
H47A H 0.2879 0.3550 0.3757 0.037 Uiso 1 1 calc R . .
C48 C 0.4185(8) 0.3141(6) 0.3460(5) 0.021(2) Uani 1 1 d . . .
H48A H 0.4137 0.3310 0.3095 0.025 Uiso 1 1 calc R . .
C49 C 0.2763(9) 0.0213(6) 0.2923(5) 0.027(2) Uani 1 1 d . . .
C50 C 0.1971(11) -0.0559(8) 0.2863(8) 0.063(5) Uani 1 1 d . . .
H50A H 0.2222 -0.1033 0.2795 0.076 Uiso 1 1 calc R . .
C51 C 0.0806(11) -0.0635(9) 0.2902(9) 0.073(6) Uani 1 1 d . . .
H51A H 0.0272 -0.1162 0.2867 0.087 Uiso 1 1 calc R . .
C52 C 0.0424(11) 0.0038(9) 0.2990(9) 0.072(6) Uani 1 1 d . . .
H52A H -0.0374 -0.0017 0.2997 0.086 Uiso 1 1 calc R . .
C53 C 0.1220(12) 0.0789(9) 0.3068(10) 0.078(6) Uani 1 1 d . . .
H53A H 0.0973 0.1264 0.3149 0.093 Uiso 1 1 calc R . .
C54 C 0.2362(11) 0.0882(8) 0.3035(7) 0.048(4) Uani 1 1 d . . .
H54A H 0.2889 0.1417 0.3089 0.058 Uiso 1 1 calc R . .
C55 C 0.4920(9) 0.0568(6) 0.3719(4) 0.022(2) Uani 1 1 d . . .
C56 C 0.6134(9) 0.0729(6) 0.3869(5) 0.026(2) Uani 1 1 d . . .
H56A H 0.6587 0.0677 0.3561 0.031 Uiso 1 1 calc R . .
C57 C 0.6663(11) 0.0965(7) 0.4472(5) 0.036(3) Uani 1 1 d . . .
H57A H 0.7485 0.1101 0.4578 0.043 Uiso 1 1 calc R . .
C58 C 0.5989(13) 0.1002(7) 0.4917(5) 0.042(3) Uani 1 1 d . . .
H58A H 0.6355 0.1161 0.5328 0.050 Uiso 1 1 calc R . .
C59 C 0.4806(12) 0.0814(7) 0.4774(6) 0.041(3) Uani 1 1 d . . .
H59A H 0.4353 0.0817 0.5084 0.049 Uiso 1 1 calc R . .
C60 C 0.4260(10) 0.0615(7) 0.4170(5) 0.032(3) Uani 1 1 d . . .
H60C H 0.3443 0.0512 0.4072 0.039 Uiso 1 1 calc R . .
C61 C 0.6218(8) -0.1014(6) 0.1177(4) 0.019(2) Uani 1 1 d . . .
C62 C 0.6427(10) -0.1327(7) 0.0616(5) 0.031(3) Uani 1 1 d . . .
H62A H 0.6028 -0.1883 0.0409 0.037 Uiso 1 1 calc R . .
C63 C 0.7213(10) -0.0838(7) 0.0353(5) 0.031(2) Uani 1 1 d . . .
H63A H 0.7346 -0.1060 -0.0035 0.037 Uiso 1 1 calc R . .
C64 C 0.7809(9) -0.0028(7) 0.0647(6) 0.034(3) Uani 1 1 d . . .
H64C H 0.8359 0.0303 0.0466 0.041 Uiso 1 1 calc R . .
C65 C 0.7599(10) 0.0291(8) 0.1201(6) 0.038(3) Uani 1 1 d . . .
H65C H 0.7999 0.0848 0.1403 0.046 Uiso 1 1 calc R . .
C66 C 0.6818(9) -0.0183(7) 0.1470(5) 0.030(2) Uani 1 1 d . . .
H66A H 0.6680 0.0048 0.1855 0.036 Uiso 1 1 calc R . .
C67 C 0.4127(9) -0.2404(6) 0.1001(5) 0.028(2) Uani 1 1 d . . .
C68 C 0.2955(9) -0.2426(6) 0.0947(5) 0.031(3) Uani 1 1 d . . .
H68A H 0.2740 -0.2025 0.1216 0.037 Uiso 1 1 calc R . .
C69 C 0.2103(11) -0.3031(7) 0.0502(6) 0.043(3) Uani 1 1 d . . .
H69A H 0.1314 -0.3037 0.0458 0.052 Uiso 1 1 calc R . .
C70 C 0.2438(11) -0.3632(7) 0.0122(6) 0.043(3) Uani 1 1 d . . .
H70A H 0.1865 -0.4043 -0.0184 0.051 Uiso 1 1 calc R . .
C71 C 0.3565(11) -0.3639(7) 0.0182(5) 0.037(3) Uani 1 1 d . . .
H71A H 0.3774 -0.4049 -0.0081 0.044 Uiso 1 1 calc R . .
C72 C 0.4412(10) -0.3034(7) 0.0636(5) 0.031(2) Uani 1 1 d . . .
H72A H 0.5189 -0.3054 0.0693 0.037 Uiso 1 1 calc R . .
N N 0.1835(7) 0.5034(5) 0.2685(5) 0.031(2) Uani 1 1 d . A .
C73 C 0.2313(10) 0.5075(8) 0.2115(5) 0.037(3) Uani 1 1 d . . .
H73A H 0.2864 0.4751 0.2083 0.044 Uiso 1 1 calc R . .
H73B H 0.2761 0.5653 0.2147 0.044 Uiso 1 1 calc R . .
C74 C 0.1412(10) 0.4766(9) 0.1540(6) 0.047(3) Uani 1 1 d . . .
H74A H 0.0934 0.4195 0.1511 0.056 Uiso 1 1 calc R . .
H74B H 0.0889 0.5111 0.1553 0.056 Uiso 1 1 calc R . .
C75 C 0.1984(10) 0.4788(9) 0.0993(6) 0.045(3) Uani 1 1 d . . .
H75A H 0.2422 0.5364 0.1012 0.054 Uiso 1 1 calc R . .
H75B H 0.2548 0.4474 0.0998 0.054 Uiso 1 1 calc R . .
C76 C 0.1112(13) 0.4433(9) 0.0415(7) 0.060(4) Uani 1 1 d . . .
H76A H 0.1519 0.4463 0.0073 0.090 Uiso 1 1 calc R . .
H76B H 0.0558 0.4746 0.0406 0.090 Uiso 1 1 calc R . .
H76C H 0.0691 0.3858 0.0390 0.090 Uiso 1 1 calc R . .
C77 C 0.2873(9) 0.5327(7) 0.3209(5) 0.029(2) Uani 1 1 d . . .
H77A H 0.3407 0.5001 0.3114 0.035 Uiso 1 1 calc R . .
H77B H 0.3301 0.5907 0.3234 0.035 Uiso 1 1 calc R . .
C78 C 0.2582(10) 0.5269(8) 0.3823(6) 0.041(3) Uani 1 1 d . . .
H78A H 0.2122 0.4698 0.3803 0.049 Uiso 1 1 calc R . .
H78B H 0.2102 0.5629 0.3942 0.049 Uiso 1 1 calc R . .
C79 C 0.3706(10) 0.5530(8) 0.4300(6) 0.041(3) Uani 1 1 d . . .
H79A H 0.4240 0.5231 0.4150 0.050 Uiso 1 1 calc R . .
H79B H 0.4103 0.6125 0.4365 0.050 Uiso 1 1 calc R . .
C80 C 0.3434(11) 0.5350(8) 0.4892(6) 0.041(3) Uani 1 1 d . . .
H80A H 0.4160 0.5520 0.5185 0.061 Uiso 1 1 calc R . .
H80B H 0.3050 0.4760 0.4830 0.061 Uiso 1 1 calc R . .
H80C H 0.2917 0.5655 0.5045 0.061 Uiso 1 1 calc R . .
C81 C 0.1139(9) 0.4157(6) 0.2643(5) 0.027(2) Uani 1 1 d . . .
H81A H 0.0911 0.4127 0.3039 0.033 Uiso 1 1 calc R . .
H81B H 0.0414 0.4011 0.2346 0.033 Uiso 1 1 calc R . .
C82 C 0.1743(9) 0.3523(7) 0.2469(5) 0.032(3) Uani 1 1 d . . .
H82A H 0.1826 0.3462 0.2041 0.039 Uiso 1 1 calc R . .
H82B H 0.2534 0.3713 0.2715 0.039 Uiso 1 1 calc R . .
C83 C 0.1083(10) 0.2703(7) 0.2555(6) 0.041(3) Uani 1 1 d . . .
H83A H 0.0997 0.2771 0.2983 0.049 Uiso 1 1 calc R . .
H83B H 0.1549 0.2324 0.2469 0.049 Uiso 1 1 calc R . .
C84 C -0.0116(12) 0.2313(9) 0.2164(6) 0.054(4) Uani 1 1 d . . .
H84A H -0.0487 0.1783 0.2247 0.081 Uiso 1 1 calc R . .
H84B H -0.0041 0.2228 0.1739 0.081 Uiso 1 1 calc R . .
H84C H -0.0594 0.2676 0.2254 0.081 Uiso 1 1 calc R . .
C85 C 0.1028(10) 0.5554(6) 0.2795(7) 0.052(4) Uani 1 1 d D . .
C86 C 0.1589(16) 0.6405(9) 0.2684(12) 0.041(4) Uiso 0.50 1 d PD A 1
C87 C 0.079(3) 0.6945(11) 0.2780(13) 0.068(7) Uiso 0.50 1 d PD A 1
C88 C 0.053(4) 0.707(3) 0.3428(17) 0.117(12) Uiso 0.50 1 d PD A 1
C86' C 0.1610(15) 0.6492(7) 0.2951(11) 0.041(4) Uiso 0.50 1 d PD A 2
C87' C 0.072(2) 0.6951(11) 0.3079(13) 0.068(7) Uiso 0.50 1 d PD A 2
C88' C 0.082(4) 0.730(3) 0.3759(14) 0.117(12) Uiso 0.50 1 d PD A 2
O1 O 0.014(3) 0.8381(12) 0.0984(11) 0.101(9) Uiso 0.50 1 d PD B 1
C89 C 0.039(3) 0.9098(12) 0.0873(9) 0.066(9) Uiso 0.50 1 d PD B 1
C90 C 0.044(3) 0.9247(19) 0.0245(10) 0.080(11) Uiso 0.50 1 d PD B 1
C91 C 0.046(3) 0.9894(13) 0.1322(12) 0.074(10) Uiso 0.50 1 d PD B 1
O1' O 0.055(3) 0.9583(19) 0.0643(15) 0.091(10) Uiso 0.40 1 d PD C 2
C89' C 0.029(4) 0.8839(19) 0.0712(16) 0.143(16) Uiso 0.40 1 d PD C 2
C90' C 0.038(6) 0.811(2) 0.024(2) 0.143(16) Uiso 0.40 1 d PD C 2
C91' C 0.039(7) 0.864(3) 0.133(2) 0.143(16) Uiso 0.40 1 d PD C 2
O2 O 0.052(4) 1.004(3) 0.488(2) 0.192(15) Uiso 0.50 1 d PD . .
C92 C 0.004(3) 0.949(3) 0.515(3) 0.192(15) Uiso 0.50 1 d PD . .
C93 C -0.116(5) 0.940(4) 0.533(3) 0.192(15) Uiso 0.50 1 d PD . .
C94 C 0.004(6) 0.864(4) 0.480(3) 0.192(15) Uiso 0.50 1 d PD . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
C1 Pt1 C7 88.6(4) . .
C1 Pt1 P2 175.9(3) . .
C7 Pt1 P2 95.0(3) . .
C1 Pt1 P1 99.6(3) . .
C7 Pt1 P1 171.8(3) . .
P2 Pt1 P1 76.74(9) . .
P2 Pt2 P1 76.75(9) . .
P2 Pt2 P3 105.13(9) . .
P1 Pt2 P3 176.01(9) . .
P2 Pt2 I 176.15(7) . .
P1 Pt2 I 99.72(7) . .
P3 Pt2 I 78.49(7) . .
C13 Pt3 P3 94.0(3) . .
C13 Pt3 P4 91.9(3) . .
P3 Pt3 P4 168.48(9) . .
C13 Pt3 I 174.0(3) . .
P3 Pt3 I 80.02(7) . .
P4 Pt3 I 93.85(7) . .
Pt3 I Pt2 80.45(3) . .
C31 P1 C25 101.4(5) . .
C31 P1 Pt1 111.9(4) . .
C25 P1 Pt1 115.3(4) . .
C31 P1 Pt2 112.2(4) . .
C25 P1 Pt2 114.4(3) . .
Pt1 P1 Pt2 102.06(10) . .
C43 P2 C37 106.4(5) . .
C43 P2 Pt2 109.9(3) . .
C37 P2 Pt2 111.8(4) . .
C43 P2 Pt1 113.1(4) . .
C37 P2 Pt1 111.5(3) . .
Pt2 P2 Pt1 104.38(10) . .
C49 P3 C55 103.0(5) . .
C49 P3 Pt3 112.4(3) . .
C55 P3 Pt3 115.6(3) . .
C49 P3 Pt2 106.1(4) . .
C55 P3 Pt2 123.0(3) . .
Pt3 P3 Pt2 96.58(10) . .
C61 P4 C67 106.6(5) . .
C61 P4 C19 106.6(4) . .
C67 P4 C19 99.2(5) . .
C61 P4 Pt3 110.0(3) . .
C67 P4 Pt3 119.6(4) . .
C19 P4 Pt3 113.7(3) . .
C2 C1 C6 112.8(9) . .
C2 C1 Pt1 124.4(8) . .
C6 C1 Pt1 122.7(7) . .
F1 C2 C3 115.3(9) . .
F1 C2 C1 119.5(9) . .
C3 C2 C1 125.2(10) . .
F2 C3 C2 122.3(10) . .
F2 C3 C4 118.5(10) . .
C2 C3 C4 119.2(10) . .
F3 C4 C5 121.6(10) . .
F3 C4 C3 120.4(10) . .
C5 C4 C3 118.0(10) . .
C4 C5 F4 118.9(10) . .
C4 C5 C6 122.0(9) . .
F4 C5 C6 119.1(10) . .
F5 C6 C5 118.5(9) . .
F5 C6 C1 118.8(9) . .
C5 C6 C1 122.8(9) . .
C8 C7 C12 112.6(9) . .
C8 C7 Pt1 125.0(8) . .
C12 C7 Pt1 122.5(7) . .
C9 C8 C7 125.3(10) . .
C9 C8 F6 116.7(9) . .
C7 C8 F6 118.0(9) . .
C10 C9 F7 120.6(10) . .
C10 C9 C8 119.2(10) . .
F7 C9 C8 120.2(10) . .
C9 C10 F8 120.7(10) . .
C9 C10 C11 120.5(10) . .
F8 C10 C11 118.9(11) . .
F9 C11 C12 121.8(10) . .
F9 C11 C10 120.7(10) . .
C12 C11 C10 117.5(10) . .
F10 C12 C11 115.5(10) . .
F10 C12 C7 119.5(9) . .
C11 C12 C7 124.9(10) . .
C14 C13 C18 115.0(9) . .
C14 C13 Pt3 122.9(7) . .
C18 C13 Pt3 121.9(7) . .
F11 C14 C13 121.2(10) . .
F11 C14 C15 114.9(9) . .
C13 C14 C15 123.9(9) . .
F12 C15 C16 121.4(9) . .
F12 C15 C14 120.8(9) . .
C16 C15 C14 117.8(9) . .
F13 C16 C17 121.3(9) . .
F13 C16 C15 118.8(10) . .
C17 C16 C15 119.9(9) . .
F14 C17 C18 122.3(9) . .
F14 C17 C16 118.6(9) . .
C18 C17 C16 119.1(9) . .
F15 C18 C17 115.2(9) . .
F15 C18 C13 120.5(9) . .
C17 C18 C13 124.3(9) . .
C20 C19 C24 116.0(9) . .
C20 C19 P4 117.4(7) . .
C24 C19 P4 126.3(8) . .
F16 C20 C21 116.9(9) . .
F16 C20 C19 120.2(9) . .
C21 C20 C19 122.9(9) . .
F17 C21 C22 120.5(9) . .
F17 C21 C20 119.9(9) . .
C22 C21 C20 119.6(9) . .
F18 C22 C21 120.7(10) . .
F18 C22 C23 119.7(10) . .
C21 C22 C23 119.6(10) . .
F19 C23 C24 119.5(10) . .
F19 C23 C22 120.5(9) . .
C24 C23 C22 120.0(10) . .
F20 C24 C23 117.7(9) . .
F20 C24 C19 120.3(9) . .
C23 C24 C19 121.9(10) . .
C30 C25 C26 120.6(11) . .
C30 C25 P1 119.4(9) . .
C26 C25 P1 120.0(10) . .
C27 C26 C25 119.3(14) . .
C28 C27 C26 119.7(14) . .
C27 C28 C29 122.2(13) . .
C28 C29 C30 119.0(14) . .
C25 C30 C29 119.2(12) . .
C36 C31 C32 117.9(11) . .
C36 C31 P1 122.7(9) . .
C32 C31 P1 119.4(10) . .
C33 C32 C31 120.7(15) . .
C34 C33 C32 120.1(15) . .
C33 C34 C35 121.2(13) . .
C34 C35 C36 118.7(16) . .
C31 C36 C35 121.2(14) . .
C38 C37 C42 118.3(9) . .
C38 C37 P2 120.4(8) . .
C42 C37 P2 121.2(8) . .
C37 C38 C39 120.1(11) . .
C40 C39 C38 120.8(12) . .
C39 C40 C41 119.4(11) . .
C40 C41 C42 120.7(12) . .
C41 C42 C37 120.6(11) . .
C44 C43 C48 118.1(9) . .
C44 C43 P2 123.9(8) . .
C48 C43 P2 117.8(8) . .
C43 C44 C45 119.6(10) . .
C46 C45 C44 120.9(10) . .
C45 C46 C47 120.8(10) . .
C46 C47 C48 119.3(10) . .
C47 C48 C43 121.2(10) . .
C54 C49 C50 117.8(11) . .
C54 C49 P3 119.5(8) . .
C50 C49 P3 122.6(9) . .
C49 C50 C51 119.8(12) . .
C52 C51 C50 121.0(12) . .
C53 C52 C51 118.2(12) . .
C52 C53 C54 122.1(13) . .
C53 C54 C49 121.1(12) . .
C60 C55 C56 120.0(10) . .
C60 C55 P3 123.1(8) . .
C56 C55 P3 116.8(8) . .
C57 C56 C55 119.4(10) . .
C58 C57 C56 119.8(12) . .
C59 C58 C57 121.0(11) . .
C58 C59 C60 120.1(12) . .
C55 C60 C59 119.6(11) . .
C62 C61 C66 118.3(10) . .
C62 C61 P4 124.6(8) . .
C66 C61 P4 117.1(8) . .
C61 C62 C63 120.4(10) . .
C62 C63 C64 120.9(10) . .
C65 C64 C63 119.2(11) . .
C64 C65 C66 120.9(11) . .
C65 C66 C61 120.3(11) . .
C72 C67 C68 118.8(10) . .
C72 C67 P4 121.3(8) . .
C68 C67 P4 119.7(8) . .
C69 C68 C67 120.6(11) . .
C68 C69 C70 118.6(12) . .
C71 C70 C69 121.6(11) . .
C70 C71 C72 119.3(11) . .
C67 C72 C71 120.8(11) . .
C73 N C81 109.2(9) . .
C73 N C85 112.5(9) . .
C81 N C85 107.3(8) . .
C73 N C77 107.8(8) . .
C81 N C77 109.9(8) . .
C85 N C77 110.1(9) . .
N C73 C74 115.5(9) . .
C75 C74 C73 111.2(10) . .
C76 C75 C74 112.2(11) . .
C78 C77 N 116.2(9) . .
C77 C78 C79 110.8(10) . .
C80 C79 C78 111.2(10) . .
C82 C81 N 115.9(9) . .
C83 C82 C81 111.9(10) . .
C82 C83 C84 114.5(11) . .
N C85 C86' 115.9(10) . .
N C85 C86 109.4(11) . .
C86' C85 C86 22.4(12) . .
C87 C86 C85 110.9(5) . .
C86 C87 C88 110.9(5) . .
C87' C86' C85 111.1(5) . .
C88' C87' C86' 111.1(5) . .
O1 C89 C91 124.9(6) . .
O1 C89 C90 124.4(6) . .
C91 C89 C90 109.8(4) . .
O1' C89' C90' 123.3(7) . .
O1' C89' C91' 123.1(7) . .
C90' C89' C91' 108.5(5) . .
C92 O2 C93 76(4) 2_576 2_576
C92 O2 C92 111(4) 2_576 .
C93 O2 C92 170(5) 2_576 .
C92 O2 O2 58(3) 2_576 2_576
C93 O2 O2 134(6) 2_576 2_576
C92 O2 O2 52(3) . 2_576
O2 C92 O2 69(4) 2_576 .
O2 C92 C94 138(6) 2_576 .
O2 C92 C94 109(6) . .
O2 C92 C93 54(4) 2_576 .
O2 C92 C93 123.0(7) . .
C94 C92 C93 108.6(5) . .
O2 C93 C92 50(3) 2_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.052(10) .
Pt1 C7 2.069(9) .
Pt1 P2 2.289(3) .
Pt1 P1 2.305(3) .
Pt2 P2 2.268(2) .
Pt2 P1 2.325(3) .
Pt2 P3 2.347(3) .
Pt2 I 2.7139(9) .
Pt3 C13 2.019(9) .
Pt3 P3 2.311(3) .
Pt3 P4 2.318(3) .
Pt3 I 2.6704(9) .
P1 C31 1.821(11) .
P1 C25 1.829(11) .
P2 C43 1.813(10) .
P2 C37 1.818(10) .
P3 C49 1.824(10) .
P3 C55 1.831(10) .
P4 C61 1.810(10) .
P4 C67 1.818(11) .
P4 C19 1.847(10) .
F1 C2 1.359(11) .
F2 C3 1.345(13) .
F3 C4 1.337(12) .
F4 C5 1.369(11) .
F5 C6 1.323(11) .
F6 C8 1.384(12) .
F7 C9 1.362(11) .
F8 C10 1.359(13) .
F9 C11 1.336(13) .
F10 C12 1.359(11) .
F11 C14 1.357(12) .
F12 C15 1.326(11) .
F13 C16 1.350(12) .
F14 C17 1.337(11) .
F15 C18 1.359(11) .
F16 C20 1.344(11) .
F17 C21 1.333(12) .
F18 C22 1.330(12) .
F19 C23 1.336(12) .
F20 C24 1.342(12) .
C1 C2 1.405(14) .
C1 C6 1.419(14) .
C2 C3 1.366(16) .
C3 C4 1.406(16) .
C4 C5 1.359(16) .
C5 C6 1.374(15) .
C7 C8 1.379(13) .
C7 C12 1.383(15) .
C8 C9 1.363(15) .
C9 C10 1.339(17) .
C10 C11 1.386(16) .
C11 C12 1.381(16) .
C13 C14 1.367(14) .
C13 C18 1.375(14) .
C14 C15 1.406(15) .
C15 C16 1.386(15) .
C16 C17 1.377(15) .
C17 C18 1.371(14) .
C19 C20 1.381(14) .
C19 C24 1.387(14) .
C20 C21 1.372(14) .
C21 C22 1.359(14) .
C22 C23 1.379(16) .
C23 C24 1.369(15) .
C25 C30 1.369(17) .
C25 C26 1.392(17) .
C26 C27 1.392(18) .
C27 C28 1.34(2) .
C28 C29 1.37(2) .
C29 C30 1.410(17) .
C31 C36 1.366(18) .
C31 C32 1.402(17) .
C32 C33 1.396(18) .
C33 C34 1.36(2) .
C34 C35 1.37(2) .
C35 C36 1.427(17) .
C37 C38 1.383(15) .
C37 C42 1.405(15) .
C38 C39 1.401(15) .
C39 C40 1.372(19) .
C40 C41 1.375(19) .
C41 C42 1.379(15) .
C43 C44 1.398(14) .
C43 C48 1.406(13) .
C44 C45 1.403(15) .
C45 C46 1.357(16) .
C46 C47 1.377(16) .
C47 C48 1.390(14) .
C49 C54 1.376(15) .
C49 C50 1.393(16) .
C50 C51 1.399(18) .
C51 C52 1.367(19) .
C52 C53 1.36(2) .
C53 C54 1.363(17) .
C55 C60 1.387(15) .
C55 C56 1.410(15) .
C56 C57 1.390(15) .
C57 C58 1.387(18) .
C58 C59 1.367(19) .
C59 C60 1.403(17) .
C61 C62 1.379(15) .
C61 C66 1.413(14) .
C62 C63 1.380(16) .
C63 C64 1.384(16) .
C64 C65 1.367(17) .
C65 C66 1.372(16) .
C67 C72 1.391(15) .
C67 C68 1.404(15) .
C68 C69 1.397(15) .
C69 C70 1.405(19) .
C70 C71 1.364(18) .
C71 C72 1.404(16) .
N C73 1.504(15) .
N C81 1.509(13) .
N C85 1.521(13) .
N C77 1.535(13) .
C73 C74 1.516(16) .
C74 C75 1.510(18) .
C75 C76 1.505(17) .
C77 C78 1.515(17) .
C78 C79 1.546(16) .
C79 C80 1.517(18) .
C81 C82 1.506(15) .
C82 C83 1.502(16) .
C83 C84 1.517(16) .
C85 C86' 1.541(5) .
C85 C86 1.542(5) .
C86 C87 1.540(5) .
C87 C88 1.542(5) .
C86' C87' 1.540(5) .
C87' C88' 1.540(5) .
O1 C89 1.293(5) .
C89 C91 1.531(5) .
C89 C90 1.531(5) .
O1' C89' 1.300(5) .
C89' C90' 1.539(5) .
C89' C91' 1.541(5) .
O2 C92 1.21(7) 2_576
O2 C93 1.28(8) 2_576
O2 C92 1.301(5) .
O2 O2 1.43(7) 2_576
C92 O2 1.21(7) 2_576
C92 C94 1.540(5) .
C92 C93 1.540(5) .
C93 O2 1.28(8) 2_576
