#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:34:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178521 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062595.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_4062595
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034312x
_journal_year                    2004
_chemical_formula_moiety         'C62 H64 P4 Pt3 S2 2+, 2 Cl -, 3 C H Cl3'
_chemical_formula_sum            'C65 H67 Cl11 P4 Pt3 S2'
_chemical_formula_weight         2011.41
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.474(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5107(7)
_cell_length_b                   20.5840(10)
_cell_length_c                   28.7743(14)
_cell_measurement_temperature    160(2)
_cell_volume                     7893.1(7)
_diffrn_ambient_temperature      160(2)
_exptl_crystal_density_diffrn    1.693
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062595
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.18273(3) 0.58680(3) 0.260542(15) 0.03762(17) Uani 1 1 d . . .
Pt2 Pt 0.26418(3) 0.61196(3) 0.370983(14) 0.02949(15) Uani 1 1 d . . .
Pt3 Pt 0.35855(3) 0.68184(3) 0.296846(15) 0.03191(16) Uani 1 1 d . . .
P1 P 0.0298(2) 0.6115(2) 0.21960(10) 0.0486(11) Uani 1 1 d . . .
P2 P 0.2001(2) 0.50013(19) 0.21436(10) 0.0435(10) Uani 1 1 d . . .
P3 P 0.1807(2) 0.65822(18) 0.42448(10) 0.0355(9) Uani 1 1 d . . .
P4 P 0.3517(2) 0.54361(16) 0.42418(10) 0.0289(8) Uani 1 1 d . . .
S1 S 0.1912(2) 0.68099(17) 0.30868(10) 0.0381(9) Uani 1 1 d . . .
S2 S 0.3409(2) 0.57082(17) 0.30822(9) 0.0339(8) Uani 1 1 d . . .
C1 C -0.0462(9) 0.5428(7) 0.1961(4) 0.051(4) Uani 1 1 d . . .
H1A H -0.0594 0.5154 0.2227 0.062 Uiso 1 1 calc R . .
H1B H -0.1116 0.5591 0.1796 0.062 Uiso 1 1 calc R . .
C2 C 0.0006(9) 0.5003(7) 0.1619(5) 0.058(4) Uani 1 1 d . . .
H2A H 0.0274 0.5286 0.1390 0.070 Uiso 1 1 calc R . .
H2B H -0.0522 0.4725 0.1440 0.070 Uiso 1 1 calc R . .
C3 C 0.0857(8) 0.4569(7) 0.1869(4) 0.050(4) Uani 1 1 d . . .
H3A H 0.1043 0.4256 0.1636 0.060 Uiso 1 1 calc R . .
H3B H 0.0598 0.4316 0.2115 0.060 Uiso 1 1 calc R . .
C4 C 0.2655(9) 0.5238(6) 0.1661(4) 0.040(3) Uani 1 1 d . . .
C5 C 0.2269(10) 0.5138(6) 0.1183(4) 0.046(4) Uani 1 1 d . . .
H5 H 0.1643 0.4927 0.1087 0.055 Uiso 1 1 calc R . .
C6 C 0.2828(13) 0.5357(7) 0.0861(5) 0.065(5) Uani 1 1 d . . .
H6 H 0.2573 0.5298 0.0536 0.078 Uiso 1 1 calc R . .
C7 C 0.3713(11) 0.5650(8) 0.0978(5) 0.061(4) Uani 1 1 d . . .
H7 H 0.4086 0.5773 0.0740 0.073 Uiso 1 1 calc R . .
C8 C 0.4074(11) 0.5771(9) 0.1424(5) 0.078(5) Uani 1 1 d . . .
H8 H 0.4691 0.5997 0.1506 0.093 Uiso 1 1 calc R . .
C9 C 0.3550(11) 0.5568(9) 0.1772(4) 0.076(5) Uani 1 1 d . . .
H9 H 0.3812 0.5657 0.2093 0.091 Uiso 1 1 calc R . .
C10 C 0.2756(9) 0.4367(7) 0.2440(4) 0.043(4) Uani 1 1 d . . .
C11 C 0.3517(11) 0.4050(8) 0.2269(5) 0.071(5) Uani 1 1 d . . .
H11 H 0.3641 0.4172 0.1965 0.085 Uiso 1 1 calc R . .
C12 C 0.4119(11) 0.3565(9) 0.2504(5) 0.075(5) Uani 1 1 d . . .
H12 H 0.4636 0.3364 0.2368 0.090 Uiso 1 1 calc R . .
C13 C 0.3924(9) 0.3389(7) 0.2951(4) 0.051(4) Uani 1 1 d . . .
H13 H 0.4323 0.3065 0.3128 0.061 Uiso 1 1 calc R . .
C14 C 0.3164(10) 0.3680(6) 0.3136(4) 0.044(4) Uani 1 1 d . . .
H14 H 0.3039 0.3549 0.3438 0.053 Uiso 1 1 calc R . .
C15 C 0.2572(10) 0.4164(6) 0.2894(4) 0.041(3) Uani 1 1 d . . .
H15 H 0.2048 0.4358 0.3029 0.050 Uiso 1 1 calc R . .
C16 C 0.0382(10) 0.6617(7) 0.1688(4) 0.051(4) Uani 1 1 d . . .
C17 C 0.1311(9) 0.6797(7) 0.1583(4) 0.048(4) Uani 1 1 d . . .
H17 H 0.1903 0.6687 0.1795 0.058 Uiso 1 1 calc R . .
C18 C 0.1387(13) 0.7144(7) 0.1165(5) 0.066(5) Uani 1 1 d . . .
H18 H 0.2021 0.7248 0.1083 0.079 Uiso 1 1 calc R . .
C19 C 0.0512(14) 0.7324(8) 0.0882(5) 0.080(6) Uani 1 1 d . . .
H19 H 0.0546 0.7566 0.0604 0.096 Uiso 1 1 calc R . .
C20 C -0.0421(12) 0.7164(9) 0.0990(5) 0.087(6) Uani 1 1 d . . .
H20 H -0.1016 0.7297 0.0790 0.105 Uiso 1 1 calc R . .
C21 C -0.0475(11) 0.6813(9) 0.1386(5) 0.079(5) Uani 1 1 d . . .
H21 H -0.1115 0.6701 0.1457 0.094 Uiso 1 1 calc R . .
C22 C -0.0505(9) 0.6529(10) 0.2550(5) 0.063(5) Uani 1 1 d . . .
C23 C -0.0917(11) 0.6177(11) 0.2884(5) 0.096(7) Uani 1 1 d . . .
H23 H -0.0797 0.5724 0.2929 0.116 Uiso 1 1 calc R . .
C24 C -0.1538(14) 0.6535(15) 0.3161(6) 0.123(10) Uani 1 1 d . . .
H24 H -0.1808 0.6309 0.3399 0.148 Uiso 1 1 calc R . .
C25 C -0.1752(14) 0.7162(15) 0.3099(7) 0.124(11) Uani 1 1 d . . .
H25 H -0.2172 0.7381 0.3282 0.149 Uiso 1 1 calc R . .
C26 C -0.1333(13) 0.7480(12) 0.2756(7) 0.113(8) Uani 1 1 d . . .
H26 H -0.1473 0.7929 0.2704 0.136 Uiso 1 1 calc R . .
C27 C -0.0723(12) 0.7174(12) 0.2485(6) 0.095(7) Uani 1 1 d . . .
H27 H -0.0453 0.7412 0.2252 0.114 Uiso 1 1 calc R . .
C28 C 0.2527(8) 0.6649(6) 0.4840(3) 0.034(3) Uani 1 1 d . . .
H28A H 0.3109 0.6939 0.4833 0.041 Uiso 1 1 calc R . .
H28B H 0.2099 0.6850 0.5049 0.041 Uiso 1 1 calc R . .
C29 C 0.2903(8) 0.5992(6) 0.5046(4) 0.038(3) Uani 1 1 d . . .
H29A H 0.3081 0.6034 0.5393 0.046 Uiso 1 1 calc R . .
H29B H 0.2354 0.5671 0.4979 0.046 Uiso 1 1 calc R . .
C30 C 0.3813(8) 0.5740(6) 0.4851(3) 0.031(3) Uani 1 1 d . . .
H30A H 0.4125 0.5385 0.5057 0.038 Uiso 1 1 calc R . .
H30B H 0.4312 0.6094 0.4863 0.038 Uiso 1 1 calc R . .
C31 C 0.4744(8) 0.5262(6) 0.4098(3) 0.023(3) Uani 1 1 d . . .
C32 C 0.5488(8) 0.5721(6) 0.4156(4) 0.026(3) Uani 1 1 d . . .
H32 H 0.5373 0.6126 0.4297 0.031 Uiso 1 1 calc R . .
C33 C 0.6411(8) 0.5608(7) 0.4012(4) 0.035(3) Uani 1 1 d . . .
H33 H 0.6923 0.5929 0.4058 0.042 Uiso 1 1 calc R . .
C34 C 0.6565(10) 0.5029(7) 0.3804(4) 0.040(3) Uani 1 1 d . . .
H34 H 0.7193 0.4952 0.3706 0.048 Uiso 1 1 calc R . .
C35 C 0.5858(8) 0.4568(6) 0.3734(4) 0.032(3) Uani 1 1 d . . .
H35 H 0.5975 0.4169 0.3586 0.039 Uiso 1 1 calc R . .
C36 C 0.4938(8) 0.4689(6) 0.3885(4) 0.029(3) Uani 1 1 d . . .
H36 H 0.4433 0.4363 0.3839 0.034 Uiso 1 1 calc R . .
C37 C 0.2925(7) 0.4665(6) 0.4296(3) 0.031(3) Uani 1 1 d . . .
C38 C 0.3349(8) 0.4195(6) 0.4606(4) 0.039(3) Uani 1 1 d . . .
H38 H 0.3956 0.4292 0.4811 0.047 Uiso 1 1 calc R . .
C39 C 0.2925(9) 0.3582(7) 0.4631(4) 0.043(3) Uani 1 1 d . . .
H39 H 0.3251 0.3263 0.4841 0.052 Uiso 1 1 calc R . .
C40 C 0.2021(9) 0.3444(7) 0.4345(4) 0.045(4) Uani 1 1 d . . .
H40 H 0.1705 0.3036 0.4367 0.054 Uiso 1 1 calc R . .
C41 C 0.1576(9) 0.3912(7) 0.4022(4) 0.047(4) Uani 1 1 d . . .
H41 H 0.0964 0.3818 0.3820 0.057 Uiso 1 1 calc R . .
C42 C 0.2025(8) 0.4508(6) 0.3999(4) 0.032(3) Uani 1 1 d . . .
H42 H 0.1720 0.4820 0.3777 0.038 Uiso 1 1 calc R . .
C43 C 0.0684(8) 0.6150(6) 0.4312(4) 0.035(3) Uani 1 1 d . . .
C44 C 0.0276(9) 0.5687(7) 0.3987(4) 0.047(4) Uani 1 1 d . . .
H44 H 0.0566 0.5629 0.3710 0.057 Uiso 1 1 calc R . .
C45 C -0.0528(9) 0.5310(8) 0.4047(5) 0.063(5) Uani 1 1 d . . .
H45 H -0.0799 0.5005 0.3813 0.075 Uiso 1 1 calc R . .
C46 C -0.0944(9) 0.5378(7) 0.4455(5) 0.047(4) Uani 1 1 d . . .
H46 H -0.1487 0.5110 0.4509 0.056 Uiso 1 1 calc R . .
C47 C -0.0563(9) 0.5832(7) 0.4773(5) 0.054(4) Uani 1 1 d . . .
H47 H -0.0867 0.5895 0.5045 0.064 Uiso 1 1 calc R . .
C48 C 0.0244(8) 0.6202(6) 0.4716(4) 0.037(3) Uani 1 1 d . . .
H48 H 0.0512 0.6500 0.4956 0.045 Uiso 1 1 calc R . .
C49 C 0.1417(8) 0.7402(6) 0.4114(4) 0.033(3) Uani 1 1 d . . .
C50 C 0.0420(10) 0.7580(8) 0.3982(5) 0.062(5) Uani 1 1 d . . .
H50 H -0.0095 0.7261 0.3959 0.075 Uiso 1 1 calc R . .
C51 C 0.0176(11) 0.8240(9) 0.3882(6) 0.076(5) Uani 1 1 d . . .
H51 H -0.0504 0.8361 0.3782 0.091 Uiso 1 1 calc R . .
C52 C 0.0922(13) 0.8711(8) 0.3929(5) 0.064(5) Uani 1 1 d . . .
H52 H 0.0749 0.9156 0.3878 0.077 Uiso 1 1 calc R . .
C53 C 0.1914(10) 0.8531(8) 0.4048(4) 0.050(4) Uani 1 1 d . . .
H53 H 0.2430 0.8848 0.4073 0.061 Uiso 1 1 calc R . .
C54 C 0.2152(10) 0.7875(7) 0.4132(4) 0.048(4) Uani 1 1 d . . .
H54 H 0.2838 0.7751 0.4204 0.057 Uiso 1 1 calc R . .
C55 C 0.3892(8) 0.7856(6) 0.3100(4) 0.037(3) Uani 1 1 d . . .
H55 H 0.3459 0.7816 0.3327 0.045 Uiso 1 1 calc R . .
C56 C 0.4988(9) 0.7977(7) 0.3284(5) 0.052(4) Uani 1 1 d . . .
H56A H 0.5044 0.8272 0.3559 0.063 Uiso 1 1 calc R . .
H56B H 0.5292 0.8200 0.3037 0.063 Uiso 1 1 calc R . .
C57 C 0.5586(9) 0.7354(7) 0.3432(5) 0.054(4) Uani 1 1 d . . .
H57A H 0.6304 0.7434 0.3420 0.064 Uiso 1 1 calc R . .
H57B H 0.5526 0.7249 0.3762 0.064 Uiso 1 1 calc R . .
C58 C 0.5233(7) 0.6776(7) 0.3122(4) 0.037(3) Uani 1 1 d . . .
H58 H 0.5201 0.6370 0.3275 0.045 Uiso 1 1 calc R . .
C59 C 0.4949(8) 0.6785(7) 0.2632(4) 0.042(3) Uani 1 1 d . . .
H59 H 0.4701 0.6393 0.2482 0.050 Uiso 1 1 calc R . .
C60 C 0.5006(10) 0.7364(7) 0.2328(4) 0.050(4) Uani 1 1 d . . .
H60A H 0.5178 0.7217 0.2024 0.060 Uiso 1 1 calc R . .
H60B H 0.5560 0.7646 0.2480 0.060 Uiso 1 1 calc R . .
C61 C 0.4039(10) 0.7777(7) 0.2227(4) 0.050(4) Uani 1 1 d . . .
H61A H 0.4217 0.8225 0.2148 0.059 Uiso 1 1 calc R . .
H61B H 0.3594 0.7595 0.1950 0.059 Uiso 1 1 calc R . .
C62 C 0.3469(10) 0.7798(6) 0.2644(4) 0.046(4) Uani 1 1 d . . .
H62 H 0.2758 0.7768 0.2576 0.055 Uiso 1 1 calc R . .
Cl1 Cl 0.5087(2) 0.26296(16) 0.53883(10) 0.0408(8) Uani 1 1 d . . .
Cl2 Cl 0.9558(4) 0.4312(2) 0.29514(14) 0.0900(15) Uani 1 1 d . . .
C63 C 0.2754(9) 0.2039(5) 0.5482(3) 0.044(3) Uani 1 1 d DU . .
H63 H 0.3465 0.2187 0.5502 0.052 Uiso 1 1 calc R . .
Cl3 Cl 0.2010(3) 0.27044(18) 0.55868(12) 0.0556(10) Uani 1 1 d DU . .
Cl4 Cl 0.2703(3) 0.14412(19) 0.59104(15) 0.0717(12) Uani 1 1 d DU . .
Cl5 Cl 0.2339(4) 0.1731(2) 0.49195(14) 0.0918(15) Uani 1 1 d DU . .
C64 C 0.8751(8) 0.3144(6) 0.3617(4) 0.064(4) Uani 1 1 d DU . .
H64 H 0.9084 0.3410 0.3396 0.077 Uiso 1 1 calc R . .
Cl6 Cl 0.9629(3) 0.2624(2) 0.39284(14) 0.0790(12) Uani 1 1 d DU . .
Cl7 Cl 0.8314(5) 0.3654(3) 0.40136(18) 0.132(2) Uani 1 1 d DU . .
Cl8 Cl 0.7790(4) 0.2692(4) 0.3293(2) 0.142(2) Uani 1 1 d DU . .
C65 C 0.7065(13) 0.4887(8) 0.2260(5) 0.199(9) Uani 1 1 d DU . .
H65 H 0.7729 0.4804 0.2461 0.239 Uiso 1 1 calc R . .
Cl9 Cl 0.7030(9) 0.4533(5) 0.1731(3) 0.266(6) Uani 1 1 d DU . .
Cl10 Cl 0.6127(6) 0.4595(9) 0.2530(3) 0.435(10) Uani 1 1 d DU . .
Cl11 Cl 0.6883(5) 0.5714(6) 0.2178(5) 0.362(8) Uani 1 1 d DU . .
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 P1 2.261(3) . ?
Pt1 P2 2.260(4) . ?
Pt1 S1 2.375(4) . ?
Pt1 S2 2.365(3) . ?
Pt2 P3 2.263(3) . ?
Pt2 P4 2.264(3) . ?
Pt2 S1 2.372(3) . ?
Pt2 S2 2.381(3) . ?
Pt3 S1 2.342(3) . ?
Pt3 S2 2.326(3) . ?
Pt3 C55 2.195(13) . ?
Pt3 C58 2.198(10) . ?
Pt3 C59 2.218(10) . ?
Pt3 C62 2.216(12) . ?
P1 C1 1.812(13) . ?
P1 C16 1.810(13) . ?
P1 C22 1.820(16) . ?
P2 C3 1.845(12) . ?
P2 C4 1.829(12) . ?
P2 C10 1.785(14) . ?
P3 C28 1.831(10) . ?
P3 C43 1.797(12) . ?
P3 C49 1.790(13) . ?
P4 C30 1.843(10) . ?
P4 C31 1.809(10) . ?
P4 C37 1.795(13) . ?
C1 C2 1.528(18) . ?
C2 C3 1.538(17) . ?
C4 C5 1.404(16) . ?
C4 C9 1.379(18) . ?
C5 C6 1.365(18) . ?
C6 C7 1.332(19) . ?
C7 C8 1.319(19) . ?
C8 C9 1.383(17) . ?
C10 C11 1.375(18) . ?
C10 C15 1.432(15) . ?
C11 C12 1.39(2) . ?
C12 C13 1.404(18) . ?
C13 C14 1.370(17) . ?
C14 C15 1.390(17) . ?
C16 C17 1.388(17) . ?
C16 C21 1.389(17) . ?
C17 C18 1.418(17) . ?
C18 C19 1.37(2) . ?
C19 C20 1.39(2) . ?
C20 C21 1.36(2) . ?
C22 C23 1.39(2) . ?
C22 C27 1.37(2) . ?
C23 C24 1.45(3) . ?
C24 C25 1.33(3) . ?
C25 C26 1.38(3) . ?
C26 C27 1.38(2) . ?
C28 C29 1.529(16) . ?
C29 C30 1.524(14) . ?
C31 C32 1.371(15) . ?
C31 C36 1.374(15) . ?
C32 C33 1.396(15) . ?
C33 C34 1.365(16) . ?
C34 C35 1.340(16) . ?
C35 C36 1.405(14) . ?
C37 C38 1.375(15) . ?
C37 C42 1.405(14) . ?
C38 C39 1.393(17) . ?
C39 C40 1.386(16) . ?
C40 C41 1.402(17) . ?
C41 C42 1.375(16) . ?
C43 C44 1.384(17) . ?
C43 C48 1.396(15) . ?
C44 C45 1.370(17) . ?
C45 C46 1.389(17) . ?
C46 C47 1.350(18) . ?
C47 C48 1.362(17) . ?
C49 C50 1.388(16) . ?
C49 C54 1.385(17) . ?
C50 C51 1.42(2) . ?
C51 C52 1.39(2) . ?
C52 C53 1.378(19) . ?
C53 C54 1.400(18) . ?
C55 C56 1.510(16) . ?
C55 C62 1.346(16) . ?
C56 C57 1.537(18) . ?
C57 C58 1.516(18) . ?
C58 C59 1.399(16) . ?
C59 C60 1.488(17) . ?
C60 C61 1.545(17) . ?
C61 C62 1.530(17) . ?
C63 Cl3 1.755(10) . ?
C63 Cl4 1.751(9) . ?
C63 Cl5 1.742(9) . ?
C64 Cl6 1.733(10) . ?
C64 Cl7 1.725(10) . ?
C64 Cl8 1.739(10) . ?
C65 Cl9 1.679(12) . ?
C65 Cl10 1.703(12) . ?
C65 Cl11 1.731(14) . ?
