#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:07:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178836 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/90/4109029.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_4109029
loop_
_publ_author_name
'Richard D. Adams'
'Burjor Captain'
'Chad Beddie'
'Michael B. Hall'
_publ_section_title
;
 Photoreversible Multiple Additions of Hydrogen to a Highly Unsaturated
 Platinum-Rhenium Cluster Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              986
_journal_page_last               1000
_journal_paper_doi               10.1021/ja067028g
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C52 H102 O6 P3 Pt3 Re2'
_chemical_formula_weight         1873.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.0310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7099(6)
_cell_length_b                   23.4704(9)
_cell_length_c                   17.7176(7)
_cell_measurement_reflns_used    7571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.22
_cell_volume                     6116.0(4)
_computing_cell_refinement       'SAINT+  V6.2 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT+  V6.2'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75335
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    10.902
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3564
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.955
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         15206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0342
_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)+(0.0315P)²+14.6688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                13055
_reflns_number_total             15206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067028gsi20060929_050244.cif
_cod_data_source_block           bch6s
_cod_database_code               4109029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pt1 Pt 0.132932(14) 0.208343(8) 0.412330(11) 0.01089(5) Uani 1 1 d .
Pt2 Pt 0.316301(13) 0.215814(8) 0.414792(11) 0.01082(5) Uani 1 1 d .
Pt3 Pt 0.233897(13) 0.111795(8) 0.411496(11) 0.01079(5) Uani 1 1 d .
Re1 Re 0.229231(15) 0.179708(9) 0.274713(11) 0.01234(5) Uani 1 1 d .
Re2 Re 0.228913(15) 0.176175(9) 0.551395(11) 0.01164(5) Uani 1 1 d .
P1 P -0.00622(10) 0.25237(6) 0.40870(8) 0.0143(3) Uani 1 1 d .
P2 P 0.44129(10) 0.27368(6) 0.42295(8) 0.0141(3) Uani 1 1 d .
P3 P 0.25037(10) 0.01451(6) 0.40642(8) 0.0127(3) Uani 1 1 d .
O11 O 0.0933(3) 0.12144(19) 0.1664(2) 0.0281(10) Uani 1 1 d .
O12 O 0.2267(3) 0.28574(17) 0.1733(2) 0.0243(9) Uani 1 1 d .
O13 O 0.3891(3) 0.13211(18) 0.1850(2) 0.0281(10) Uani 1 1 d .
O21 O 0.0884(3) 0.11761(18) 0.6517(2) 0.0235(9) Uani 1 1 d .
O22 O 0.2225(3) 0.27631(18) 0.6627(2) 0.0262(10) Uani 1 1 d .
O23 O 0.3825(3) 0.12580(18) 0.6503(2) 0.0252(10) Uani 1 1 d .
C11 C 0.1441(4) 0.1430(2) 0.2070(3) 0.0167(11) Uani 1 1 d .
C12 C 0.2271(4) 0.2469(2) 0.2119(3) 0.0147(11) Uani 1 1 d .
C13 C 0.3283(4) 0.1500(2) 0.2182(3) 0.0181(12) Uani 1 1 d .
C21 C 0.1406(4) 0.1390(2) 0.6131(3) 0.0151(11) Uani 1 1 d .
C22 C 0.2245(4) 0.2396(2) 0.6189(3) 0.0165(11) Uani 1 1 d .
C23 C 0.3254(4) 0.1445(2) 0.6132(3) 0.0185(12) Uani 1 1 d .
C31 C -0.0561(4) 0.2639(2) 0.5064(3) 0.0155(11) Uani 1 1 d .
C32 C 0.0145(4) 0.2904(3) 0.5618(4) 0.0283(15) Uani 1 1 d .
H32A H 0.0210 0.2660 0.6065 0.042 Uiso 1 1 calc R
H32B H -0.0060 0.3283 0.5771 0.042 Uiso 1 1 calc R
H32C H 0.0733 0.2936 0.5370 0.042 Uiso 1 1 calc R
C33 C -0.1420(4) 0.3014(3) 0.5077(3) 0.0220(13) Uani 1 1 d .
H33A H -0.1870 0.2867 0.4712 0.033 Uiso 1 1 calc R
H33B H -0.1261 0.3406 0.4942 0.033 Uiso 1 1 calc R
H33C H -0.1675 0.3008 0.5584 0.033 Uiso 1 1 calc R
C34 C -0.0810(4) 0.2060(3) 0.5395(3) 0.0242(13) Uani 1 1 d .
H34A H -0.0277 0.1809 0.5388 0.036 Uiso 1 1 calc R
H34B H -0.1304 0.1890 0.5092 0.036 Uiso 1 1 calc R
H34C H -0.1007 0.2109 0.5916 0.036 Uiso 1 1 calc R
C35 C -0.0867(4) 0.2036(3) 0.3520(3) 0.0235(13) Uani 1 1 d .
C36 C -0.0643(4) 0.1414(3) 0.3721(4) 0.0284(15) Uani 1 1 d .
H36A H -0.1070 0.1160 0.3456 0.043 Uiso 1 1 calc R
H36B H -0.0695 0.1359 0.4267 0.043 Uiso 1 1 calc R
H36C H -0.0021 0.1326 0.3569 0.043 Uiso 1 1 calc R
C37 C -0.1890(4) 0.2136(3) 0.3621(4) 0.0348(17) Uani 1 1 d .
H37A H -0.2031 0.2539 0.3533 0.052 Uiso 1 1 calc R
H37B H -0.2057 0.2032 0.4136 0.052 Uiso 1 1 calc R
H37C H -0.2235 0.1901 0.3259 0.052 Uiso 1 1 calc R
C38 C -0.0690(5) 0.2087(4) 0.2676(3) 0.0363(18) Uani 1 1 d .
H38A H -0.1019 0.1786 0.2403 0.054 Uiso 1 1 calc R
H38B H -0.0037 0.2049 0.2588 0.054 Uiso 1 1 calc R
H38C H -0.0900 0.2460 0.2494 0.054 Uiso 1 1 calc R
C39 C 0.0001(5) 0.3247(3) 0.3610(4) 0.0310(16) Uani 1 1 d .
C40 C 0.0453(5) 0.3667(3) 0.4163(5) 0.042(2) Uani 1 1 d .
H40A H 0.0585 0.4024 0.3900 0.063 Uiso 1 1 calc R
H40B H 0.1021 0.3502 0.4361 0.063 Uiso 1 1 calc R
H40C H 0.0043 0.3743 0.4580 0.063 Uiso 1 1 calc R
C41 C -0.0924(5) 0.3492(4) 0.3348(4) 0.047(2) Uani 1 1 d .
H41A H -0.1322 0.3530 0.3783 0.070 Uiso 1 1 calc R
H41B H -0.1206 0.3236 0.2976 0.070 Uiso 1 1 calc R
H41C H -0.0832 0.3868 0.3119 0.070 Uiso 1 1 calc R
C42 C 0.0632(5) 0.3215(3) 0.2923(4) 0.0410(19) Uani 1 1 d .
H42A H 0.0665 0.3591 0.2684 0.062 Uiso 1 1 calc R
H42B H 0.0389 0.2938 0.2559 0.062 Uiso 1 1 calc R
H42C H 0.1242 0.3098 0.3092 0.062 Uiso 1 1 calc R
C43 C 0.5131(4) 0.2754(3) 0.3334(3) 0.0219(13) Uani 1 1 d .
C44 C 0.4531(4) 0.2832(3) 0.2612(3) 0.0241(14) Uani 1 1 d .
H44A H 0.4919 0.2919 0.2183 0.036 Uiso 1 1 calc R
H44B H 0.4103 0.3146 0.2687 0.036 Uiso 1 1 calc R
H44C H 0.4192 0.2480 0.2509 0.036 Uiso 1 1 calc R
C45 C 0.5851(5) 0.3232(3) 0.3320(4) 0.0347(17) Uani 1 1 d .
H45A H 0.6209 0.3226 0.3791 0.052 Uiso 1 1 calc R
H45B H 0.5547 0.3602 0.3266 0.052 Uiso 1 1 calc R
H45C H 0.6254 0.3172 0.2892 0.052 Uiso 1 1 calc R
C46 C 0.5593(4) 0.2176(3) 0.3240(4) 0.0305(15) Uani 1 1 d .
H46A H 0.5845 0.2149 0.2733 0.046 Uiso 1 1 calc R
H46B H 0.5147 0.1871 0.3310 0.046 Uiso 1 1 calc R
H46C H 0.6085 0.2137 0.3617 0.046 Uiso 1 1 calc R
C47 C 0.4011(4) 0.3490(2) 0.4453(3) 0.0220(13) Uani 1 1 d .
C48 C 0.3590(5) 0.3760(3) 0.3740(4) 0.0360(17) Uani 1 1 d .
H48A H 0.3131 0.3502 0.3522 0.054 Uiso 1 1 calc R
H48B H 0.4066 0.3828 0.3371 0.054 Uiso 1 1 calc R
H48C H 0.3303 0.4123 0.3870 0.054 Uiso 1 1 calc R
C49 C 0.4757(5) 0.3899(3) 0.4755(4) 0.0328(16) Uani 1 1 d .
H49A H 0.5247 0.3924 0.4389 0.049 Uiso 1 1 calc R
H49B H 0.5002 0.3754 0.5236 0.049 Uiso 1 1 calc R
H49C H 0.4496 0.4278 0.4832 0.049 Uiso 1 1 calc R
C50 C 0.3244(5) 0.3462(3) 0.5028(4) 0.0301(15) Uani 1 1 d .
H50A H 0.3006 0.3846 0.5116 0.045 Uiso 1 1 calc R
H50B H 0.3481 0.3304 0.5504 0.045 Uiso 1 1 calc R
H50C H 0.2755 0.3217 0.4831 0.045 Uiso 1 1 calc R
C51 C 0.5189(4) 0.2477(3) 0.5038(3) 0.0201(12) Uani 1 1 d .
C52 C 0.6170(4) 0.2709(3) 0.5035(4) 0.0350(17) Uani 1 1 d .
H52A H 0.6159 0.3125 0.5078 0.053 Uiso 1 1 calc R
H52B H 0.6460 0.2600 0.4563 0.053 Uiso 1 1 calc R
H52C H 0.6515 0.2548 0.5463 0.053 Uiso 1 1 calc R
C53 C 0.5234(4) 0.1824(3) 0.5010(4) 0.0265(14) Uani 1 1 d .
H53A H 0.5559 0.1682 0.5460 0.040 Uiso 1 1 calc R
H53B H 0.5556 0.1704 0.4558 0.040 Uiso 1 1 calc R
H53C H 0.4616 0.1668 0.4996 0.040 Uiso 1 1 calc R
C54 C 0.4811(4) 0.2629(3) 0.5811(3) 0.0226(13) Uani 1 1 d .
H54A H 0.4170 0.2516 0.5830 0.034 Uiso 1 1 calc R
H54B H 0.4862 0.3041 0.5893 0.034 Uiso 1 1 calc R
H54C H 0.5158 0.2427 0.6205 0.034 Uiso 1 1 calc R
C55 C 0.1457(4) -0.0215(2) 0.3632(3) 0.0154(11) Uani 1 1 d .
C56 C 0.0693(4) -0.0207(2) 0.4210(3) 0.0205(12) Uani 1 1 d .
H56A H 0.0657 0.0173 0.4439 0.031 Uiso 1 1 calc R
H56B H 0.0822 -0.0490 0.4605 0.031 Uiso 1 1 calc R
H56C H 0.0113 -0.0298 0.3958 0.031 Uiso 1 1 calc R
C57 C 0.1087(4) 0.0128(3) 0.2953(4) 0.0237(13) Uani 1 1 d .
H57A H 0.1557 0.0156 0.2570 0.036 Uiso 1 1 calc R
H57B H 0.0918 0.0512 0.3120 0.036 Uiso 1 1 calc R
H57C H 0.0552 -0.0064 0.2738 0.036 Uiso 1 1 calc R
C58 C 0.1600(4) -0.0833(3) 0.3371(4) 0.0252(14) Uani 1 1 d .
H58A H 0.1022 -0.0990 0.3183 0.038 Uiso 1 1 calc R
H58B H 0.1824 -0.1063 0.3797 0.038 Uiso 1 1 calc R
H58C H 0.2046 -0.0840 0.2967 0.038 Uiso 1 1 calc R
C59 C 0.3536(4) -0.0011(2) 0.3448(3) 0.0183(12) Uani 1 1 d .
C60 C 0.4258(4) 0.0459(3) 0.3605(3) 0.0222(13) Uani 1 1 d .
H60A H 0.4448 0.0446 0.4138 0.033 Uiso 1 1 calc R
H60B H 0.3996 0.0833 0.3489 0.033 Uiso 1 1 calc R
H60C H 0.4787 0.0394 0.3287 0.033 Uiso 1 1 calc R
C61 C 0.3280(4) 0.0040(3) 0.2607(3) 0.0242(13) Uani 1 1 d .
H61A H 0.3835 0.0057 0.2309 0.036 Uiso 1 1 calc R
H61B H 0.2923 0.0387 0.2523 0.036 Uiso 1 1 calc R
H61C H 0.2920 -0.0292 0.2451 0.036 Uiso 1 1 calc R
C62 C 0.3979(5) -0.0598(2) 0.3555(4) 0.0269(14) Uani 1 1 d .
H62A H 0.3523 -0.0897 0.3465 0.040 Uiso 1 1 calc R
H62B H 0.4224 -0.0631 0.4071 0.040 Uiso 1 1 calc R
H62C H 0.4474 -0.0642 0.3196 0.040 Uiso 1 1 calc R
C63 C 0.2729(4) -0.0189(2) 0.5034(3) 0.0181(12) Uani 1 1 d .
C64 C 0.3671(4) 0.0014(3) 0.5325(3) 0.0233(13) Uani 1 1 d .
H64A H 0.3750 -0.0090 0.5858 0.035 Uiso 1 1 calc R
H64B H 0.3714 0.0429 0.5272 0.035 Uiso 1 1 calc R
H64C H 0.4148 -0.0168 0.5029 0.035 Uiso 1 1 calc R
C65 C 0.2708(4) -0.0842(2) 0.5061(4) 0.0242(13) Uani 1 1 d .
H65A H 0.3094 -0.0996 0.4665 0.036 Uiso 1 1 calc R
H65B H 0.2082 -0.0975 0.4981 0.036 Uiso 1 1 calc R
H65C H 0.2934 -0.0973 0.5556 0.036 Uiso 1 1 calc R
C66 C 0.2032(4) 0.0019(2) 0.5624(3) 0.0216(13) Uani 1 1 d .
H66A H 0.1424 -0.0119 0.5482 0.032 Uiso 1 1 calc R
H66B H 0.2030 0.0436 0.5638 0.032 Uiso 1 1 calc R
H66C H 0.2204 -0.0130 0.6124 0.032 Uiso 1 1 calc R
C1S C 0.2065(6) 0.0463(4) 0.0392(6) 0.063(3) Uani 1 1 d .
H1S1 H 0.2007 0.0245 0.0861 0.095 Uiso 1 1 calc R
H1S2 H 0.1501 0.0432 0.0092 0.095 Uiso 1 1 calc R
H1S3 H 0.2180 0.0865 0.0514 0.095 Uiso 1 1 calc R
C2S C 0.2848(8) 0.0230(5) -0.0055(7) 0.085(4) Uani 1 1 d .
H2S1 H 0.2688 -0.0165 -0.0200 0.103 Uiso 1 1 calc R
H2S2 H 0.2877 0.0453 -0.0528 0.103 Uiso 1 1 calc R
C3S C 0.3786(6) 0.0217(3) 0.0284(6) 0.054(2) Uani 1 1 d .
H3S1 H 0.3953 0.0610 0.0431 0.065 Uiso 1 1 calc R
H3S2 H 0.3768 -0.0012 0.0753 0.065 Uiso 1 1 calc R
C4S C 0.4504(8) -0.0009(4) -0.0181(6) 0.079(4) Uani 1 1 d .
H4S1 H 0.4507 0.0208 -0.0660 0.095 Uiso 1 1 calc R
H4S2 H 0.4355 -0.0410 -0.0307 0.095 Uiso 1 1 calc R
C11S C 0.1659(6) 1.0106(3) 0.7889(5) 0.049(2) Uani 1 1 d .
H11S H 0.1122 1.0330 0.7909 0.059 Uiso 1 1 calc R
C12S C 0.3254(6) 1.0035(3) 0.7641(5) 0.046(2) Uani 1 1 d .
H12S H 0.3808 1.0209 0.7498 0.055 Uiso 1 1 calc R
C13S C 0.2464(6) 1.0342(3) 0.7670(4) 0.045(2) Uani 1 1 d .
H13S H 0.2474 1.0734 0.7534 0.054 Uiso 1 1 calc R
C14S C 0.2422(8) 0.9213(3) 0.8046(5) 0.058(3) Uani 1 1 d .
H14S H 0.2412 0.8820 0.8174 0.070 Uiso 1 1 calc R
C15S C 0.3216(7) 0.9462(4) 0.7827(5) 0.056(2) Uani 1 1 d .
H15S H 0.3752 0.9238 0.7802 0.067 Uiso 1 1 calc R
C16S C 0.1641(7) 0.9530(4) 0.8081(5) 0.059(3) Uani 1 1 d .
H16S H 0.1091 0.9358 0.8236 0.071 Uiso 1 1 calc R
H1 H 0.123(4) 0.208(2) 0.323(3) 0.020 Uiso 1 1 d .
H5 H 0.250(4) 0.105(2) 0.498(3) 0.020 Uiso 1 1 d .
H6 H 0.231(4) 0.106(2) 0.318(3) 0.020 Uiso 1 1 d .
H3 H 0.311(4) 0.218(2) 0.324(3) 0.020 Uiso 1 1 d .
H4 H 0.326(4) 0.218(2) 0.500(3) 0.020 Uiso 1 1 d .
H2 H 0.124(4) 0.211(2) 0.505(3) 0.020 Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Re Re -1.0185 7.2310 '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
P1 Pt1 Pt2 149.48(4) . .
P1 Pt1 Pt3 149.99(4) . .
Pt2 Pt1 Pt3 60.485(7) . .
P1 Pt1 Re2 123.96(4) . .
Pt2 Pt1 Re2 62.316(7) . .
Pt3 Pt1 Re2 62.040(7) . .
P1 Pt1 Re1 121.77(4) . .
Pt2 Pt1 Re1 61.928(7) . .
Pt3 Pt1 Re1 61.888(7) . .
Re2 Pt1 Re1 114.268(9) . .
P1 Pt1 H1 85(2) . .
Pt2 Pt1 H1 95(2) . .
Pt3 Pt1 H1 92(2) . .
Re2 Pt1 H1 151(2) . .
Re1 Pt1 H1 37(2) . .
P1 Pt1 H2 86(2) . .
Pt2 Pt1 H2 95(2) . .
Pt3 Pt1 H2 95(2) . .
Re2 Pt1 H2 38(2) . .
Re1 Pt1 H2 153(2) . .
H1 Pt1 H2 170(3) . .
P2 Pt2 Pt1 147.15(4) . .
P2 Pt2 Pt3 152.80(4) . .
Pt1 Pt2 Pt3 59.883(7) . .
P2 Pt2 Re1 124.73(4) . .
Pt1 Pt2 Re1 62.727(7) . .
Pt3 Pt2 Re1 61.992(7) . .
P2 Pt2 Re2 120.20(4) . .
Pt1 Pt2 Re2 62.453(7) . .
Pt3 Pt2 Re2 61.908(7) . .
Re1 Pt2 Re2 115.032(9) . .
P2 Pt2 H3 94(2) . .
Pt1 Pt2 H3 87(2) . .
Pt3 Pt2 H3 90(2) . .
Re1 Pt2 H3 31(2) . .
Re2 Pt2 H3 146(2) . .
P2 Pt2 H4 82(2) . .
Pt1 Pt2 H4 95(2) . .
Pt3 Pt2 H4 95(2) . .
Re1 Pt2 H4 153(2) . .
Re2 Pt2 H4 38(2) . .
H3 Pt2 H4 175(3) . .
P3 Pt3 Pt1 152.79(4) . .
P3 Pt3 Pt2 147.52(4) . .
Pt1 Pt3 Pt2 59.631(8) . .
P3 Pt3 Re1 120.95(4) . .
Pt1 Pt3 Re1 62.628(7) . .
Pt2 Pt3 Re1 61.935(7) . .
P3 Pt3 Re2 123.68(4) . .
Pt1 Pt3 Re2 62.489(7) . .
Pt2 Pt3 Re2 62.219(7) . .
Re1 Pt3 Re2 115.245(9) . .
P3 Pt3 H5 86(2) . .
Pt1 Pt3 H5 99(2) . .
Pt2 Pt3 H5 90(2) . .
Re1 Pt3 H5 151(2) . .
Re2 Pt3 H5 38(2) . .
P3 Pt3 H6 83(2) . .
Pt1 Pt3 H6 94(2) . .
Pt2 Pt3 H6 95(2) . .
Re1 Pt3 H6 38(2) . .
Re2 Pt3 H6 153(2) . .
H5 Pt3 H6 168(3) . .
C13 Re1 C11 90.2(2) . .
C13 Re1 C12 90.1(2) . .
C11 Re1 C12 90.1(2) . .
C13 Re1 Pt2 103.04(17) . .
C11 Re1 Pt2 159.74(17) . .
C12 Re1 Pt2 104.90(16) . .
C13 Re1 Pt3 103.28(17) . .
C11 Re1 Pt3 106.30(16) . .
C12 Re1 Pt3 158.54(16) . .
Pt2 Re1 Pt3 56.073(7) . .
C13 Re1 Pt1 154.92(17) . .
C11 Re1 Pt1 107.69(17) . .
C12 Re1 Pt1 106.86(16) . .
Pt2 Re1 Pt1 55.346(7) . .
Pt3 Re1 Pt1 55.485(7) . .
C13 Re1 H1 174.6(18) . .
C11 Re1 H1 84.7(18) . .
C12 Re1 H1 88.3(18) . .
Pt2 Re1 H1 82.3(18) . .
Pt3 Re1 H1 79.8(18) . .
Pt1 Re1 H1 30.0(18) . .
C13 Re1 H6 83.1(19) . .
C11 Re1 H6 81.3(18) . .
C12 Re1 H6 169.0(18) . .
Pt2 Re1 H6 85.1(18) . .
Pt3 Re1 H6 32.5(18) . .
Pt1 Re1 H6 82.5(18) . .
H1 Re1 H6 98(3) . .
C13 Re1 H3 86(2) . .
C11 Re1 H3 171(2) . .
C12 Re1 H3 82(2) . .
Pt2 Re1 H3 29(2) . .
Pt3 Re1 H3 82(2) . .
Pt1 Re1 H3 79(2) . .
H1 Re1 H3 99(3) . .
H6 Re1 H3 106(3) . .
C22 Re2 C21 88.1(2) . .
C22 Re2 C23 88.7(2) . .
C21 Re2 C23 90.0(2) . .
C22 Re2 Pt3 160.18(16) . .
C21 Re2 Pt3 106.07(15) . .
C23 Re2 Pt3 104.76(16) . .
C22 Re2 Pt2 106.97(16) . .
C21 Re2 Pt2 158.45(15) . .
C23 Re2 Pt2 105.30(17) . .
Pt3 Re2 Pt2 55.874(7) . .
C22 Re2 Pt1 107.80(17) . .
C21 Re2 Pt1 106.01(16) . .
C23 Re2 Pt1 157.01(17) . .
Pt3 Re2 Pt1 55.471(7) . .
Pt2 Re2 Pt1 55.231(7) . .
C22 Re2 H5 168.6(18) . .
C21 Re2 H5 90.4(18) . .
C23 Re2 H5 79.9(18) . .
Pt3 Re2 H5 29.6(17) . .
Pt2 Re2 H5 77.8(18) . .
Pt1 Re2 H5 83.5(17) . .
C22 Re2 H4 86.3(17) . .
C21 Re2 H4 173.0(18) . .
C23 Re2 H4 85.7(18) . .
Pt3 Re2 H4 80.4(17) . .
Pt2 Re2 H4 28.4(18) . .
Pt1 Re2 H4 79.7(18) . .
H5 Re2 H4 94(3) . .
C22 Re2 H2 84.4(18) . .
C21 Re2 H2 83.3(18) . .
C23 Re2 H2 170.5(18) . .
Pt3 Re2 H2 83.6(18) . .
Pt2 Re2 H2 83.0(18) . .
Pt1 Re2 H2 32.5(18) . .
H5 Re2 H2 107(3) . .
H4 Re2 H2 100(3) . .
C39 P1 C31 107.4(3) . .
C39 P1 C35 109.6(3) . .
C31 P1 C35 108.4(3) . .
C39 P1 Pt1 111.4(2) . .
C31 P1 Pt1 113.29(17) . .
C35 P1 Pt1 106.8(2) . .
C47 P2 C51 108.8(3) . .
C47 P2 C43 109.2(3) . .
C51 P2 C43 107.2(3) . .
C47 P2 Pt2 108.2(2) . .
C51 P2 Pt2 109.03(18) . .
C43 P2 Pt2 114.38(19) . .
C55 P3 C63 107.8(3) . .
C55 P3 C59 109.2(3) . .
C63 P3 C59 107.8(3) . .
C55 P3 Pt3 111.78(17) . .
C63 P3 Pt3 112.90(18) . .
C59 P3 Pt3 107.26(18) . .
O11 C11 Re1 179.6(5) . .
O12 C12 Re1 178.1(5) . .
O13 C13 Re1 178.9(5) . .
O21 C21 Re2 178.1(5) . .
O22 C22 Re2 176.8(5) . .
O23 C23 Re2 179.6(6) . .
C34 C31 C33 107.5(5) . .
C34 C31 C32 106.1(5) . .
C33 C31 C32 107.6(5) . .
C34 C31 P1 108.6(4) . .
C33 C31 P1 115.0(4) . .
C32 C31 P1 111.6(4) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C38 C35 C37 106.7(5) . .
C38 C35 C36 105.2(5) . .
C37 C35 C36 109.0(6) . .
C38 C35 P1 110.5(5) . .
C37 C35 P1 116.4(4) . .
C36 C35 P1 108.5(4) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C41 108.8(6) . .
C40 C39 C42 105.9(6) . .
C41 C39 C42 108.6(6) . .
C40 C39 P1 108.4(5) . .
C41 C39 P1 114.7(5) . .
C42 C39 P1 110.0(4) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C46 C43 C45 109.7(6) . .
C46 C43 C44 105.2(5) . .
C45 C43 C44 106.3(5) . .
C46 C43 P2 108.9(4) . .
C45 C43 P2 114.6(4) . .
C44 C43 P2 111.7(4) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C50 C47 C48 105.9(6) . .
C50 C47 C49 108.9(5) . .
C48 C47 C49 107.6(5) . .
C50 C47 P2 109.3(4) . .
C48 C47 P2 109.5(4) . .
C49 C47 P2 115.2(5) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C54 C51 C53 106.1(5) . .
C54 C51 C52 106.0(5) . .
C53 C51 C52 108.1(5) . .
C54 C51 P2 112.0(4) . .
C53 C51 P2 108.6(4) . .
C52 C51 P2 115.5(4) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C56 C55 C57 105.3(5) . .
C56 C55 C58 108.6(5) . .
C57 C55 C58 107.9(5) . .
C56 C55 P3 108.8(4) . .
C57 C55 P3 110.7(4) . .
C58 C55 P3 115.1(4) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C61 C59 C62 106.6(5) . .
C61 C59 C60 105.9(5) . .
C62 C59 C60 109.1(5) . .
C61 C59 P3 110.8(4) . .
C62 C59 P3 116.1(4) . .
C60 C59 P3 107.9(4) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C65 C63 C64 108.5(5) . .
C65 C63 C66 106.1(5) . .
C64 C63 C66 106.1(5) . .
C65 C63 P3 115.8(4) . .
C64 C63 P3 108.3(4) . .
C66 C63 P3 111.7(4) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S C2S C1S 120.2(11) . .
C3S C2S H2S1 107.3 . .
C1S C2S H2S1 107.3 . .
C3S C2S H2S2 107.3 . .
C1S C2S H2S2 107.3 . .
H2S1 C2S H2S2 106.9 . .
C4S C3S C2S 117.1(10) . .
C4S C3S H3S1 108.0 . .
C2S C3S H3S1 108.0 . .
C4S C3S H3S2 108.0 . .
C2S C3S H3S2 108.0 . .
H3S1 C3S H3S2 107.3 . .
C3S C4S C4S 115.8(12) . 3_655
C3S C4S H4S1 108.3 . .
C4S C4S H4S1 108.3 3_655 .
C3S C4S H4S2 108.3 . .
C4S C4S H4S2 108.3 3_655 .
H4S1 C4S H4S2 107.4 . .
C13S C11S C16S 118.8(9) . .
C13S C11S H11S 120.6 . .
C16S C11S H11S 120.6 . .
C13S C12S C15S 117.6(8) . .
C13S C12S H12S 121.2 . .
C15S C12S H12S 121.2 . .
C12S C13S C11S 122.4(8) . .
C12S C13S H13S 118.8 . .
C11S C13S H13S 118.8 . .
C15S C14S C16S 120.1(8) . .
C15S C14S H14S 119.9 . .
C16S C14S H14S 119.9 . .
C14S C15S C12S 121.3(9) . .
C14S C15S H15S 119.4 . .
C12S C15S H15S 119.4 . .
C14S C16S C11S 119.7(9) . .
C14S C16S H16S 120.1 . .
C11S C16S H16S 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.2929(14) .
Pt1 Pt2 2.7026(3) .
Pt1 Pt3 2.7095(3) .
Pt1 Re2 2.9170(3) .
Pt1 Re1 2.9202(3) .
Pt1 H1 1.59(6) .
Pt1 H2 1.66(6) .
Pt2 P2 2.2883(14) .
Pt2 Pt3 2.7259(3) .
Pt2 Re1 2.8989(3) .
Pt2 Re2 2.9134(3) .
Pt2 H3 1.62(6) .
Pt2 H4 1.51(6) .
Pt3 P3 2.2979(14) .
Pt3 Re1 2.9004(3) .
Pt3 Re2 2.9050(3) .
Pt3 H5 1.55(6) .
Pt3 H6 1.66(6) .
Re1 C13 1.915(6) .
Re1 C11 1.922(6) .
Re1 C12 1.931(5) .
Re1 H1 1.91(6) .
Re1 H6 1.89(6) .
Re1 H3 1.72(6) .
Re2 C22 1.912(6) .
Re2 C21 1.921(6) .
Re2 C23 1.926(6) .
Re2 H5 1.94(6) .
Re2 H4 1.97(6) .
Re2 H2 1.91(6) .
P1 C39 1.899(6) .
P1 C31 1.911(5) .
P1 C35 1.918(6) .
P2 C47 1.908(6) .
P2 C51 1.914(6) .
P2 C43 1.923(6) .
P3 C55 1.905(6) .
P3 C63 1.913(6) .
P3 C59 1.921(6) .
O11 C11 1.146(7) .
O12 C12 1.139(6) .
O13 C13 1.158(7) .
O21 C21 1.153(7) .
O22 C22 1.160(7) .
O23 C23 1.144(7) .
C31 C34 1.528(8) .
C31 C33 1.541(8) .
C31 C32 1.546(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C38 1.528(8) .
C35 C37 1.536(9) .
C35 C36 1.539(9) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.532(10) .
C39 C41 1.542(9) .
C39 C42 1.545(9) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C46 1.527(9) .
C43 C45 1.544(8) .
C43 C44 1.552(8) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C50 1.535(9) .
C47 C48 1.535(9) .
C47 C49 1.546(8) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C54 1.529(8) .
C51 C53 1.537(9) .
C51 C52 1.543(8) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 C56 1.534(8) .
C55 C57 1.538(8) .
C55 C58 1.539(7) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C61 1.535(8) .
C59 C62 1.536(8) .
C59 C60 1.553(8) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C65 1.534(8) .
C63 C64 1.545(8) .
C63 C66 1.556(8) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C1S C2S 1.512(14) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S C3S 1.496(14) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.451(14) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S C4S 1.58(2) 3_655
C4S H4S1 0.9900 .
C4S H4S2 0.9900 .
C11S C13S 1.370(12) .
C11S C16S 1.393(11) .
C11S H11S 0.9500 .
C12S C13S 1.369(12) .
C12S C15S 1.386(11) .
C12S H12S 0.9500 .
C13S H13S 0.9500 .
C14S C15S 1.369(13) .
C14S C16S 1.371(14) .
C14S H14S 0.9500 .
C15S H15S 0.9500 .
C16S H16S 0.9500 .
