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#$Date: 2016-03-21 06:34:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178521 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062596.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_4062596
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034312x
_journal_year                    2004
_chemical_formula_moiety         'C62 H63 P4 Pt3 S2 +, Cl O4 -, C H2 Cl2'
_chemical_formula_sum            'C63 H65 Cl3 O4 P4 Pt3 S2'
_chemical_formula_weight         1765.77
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.160(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8372(12)
_cell_length_b                   14.8717(14)
_cell_length_c                   19.6316(19)
_cell_measurement_temperature    120(2)
_cell_volume                     3599.8(6)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.629
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4062596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.365549(18) 0.2500 -0.190661(11) 0.02007(6) Uani 1 2 d S . .
Pt2 Pt 0.420426(19) 0.2500 -0.339802(12) 0.02261(6) Uani 1 2 d S . .
Pt3 Pt 0.18687(2) 0.2500 -0.337435(14) 0.03483(8) Uani 1 2 d S . .
S1 S 0.32794(9) 0.35347(7) -0.28548(6) 0.0252(2) Uani 1 1 d . . .
P1 P 0.38892(9) 0.36177(8) -0.11013(6) 0.0258(2) Uani 1 1 d . . .
P2 P 0.49329(10) 0.36228(9) -0.38842(6) 0.0292(2) Uani 1 1 d . . .
C1 C 0.4496(4) 0.4641(3) -0.1339(2) 0.0348(11) Uani 1 1 d . . .
C2 C 0.3876(6) 0.5404(4) -0.1578(3) 0.0510(15) Uani 1 1 d . . .
H2 H 0.3124 0.5411 -0.1610 0.061 Uiso 1 1 calc R . .
C3 C 0.4374(8) 0.6160(4) -0.1770(4) 0.071(2) Uani 1 1 d . . .
H3 H 0.3955 0.6686 -0.1925 0.085 Uiso 1 1 calc R . .
C4 C 0.5437(8) 0.6162(4) -0.1740(3) 0.069(2) Uani 1 1 d . . .
H4 H 0.5763 0.6684 -0.1869 0.082 Uiso 1 1 calc R . .
C5 C 0.6037(7) 0.5409(5) -0.1522(4) 0.0616(19) Uani 1 1 d . . .
H5 H 0.6783 0.5402 -0.1506 0.074 Uiso 1 1 calc R . .
C6 C 0.5564(5) 0.4645(4) -0.1320(3) 0.0438(13) Uani 1 1 d . . .
H6 H 0.5991 0.4123 -0.1169 0.053 Uiso 1 1 calc R . .
C7 C 0.2607(4) 0.3975(4) -0.0964(3) 0.0370(11) Uani 1 1 d . . .
C8 C 0.2581(6) 0.4567(5) -0.0418(4) 0.065(2) Uani 1 1 d . . .
H8 H 0.3241 0.4777 -0.0106 0.078 Uiso 1 1 calc R . .
C9 C 0.1591(7) 0.4855(7) -0.0326(5) 0.090(3) Uani 1 1 d . . .
H9 H 0.1572 0.5287 0.0027 0.108 Uiso 1 1 calc R . .
C10 C 0.0630(6) 0.4494(7) -0.0764(5) 0.089(3) Uani 1 1 d . . .
H10 H -0.0045 0.4648 -0.0685 0.107 Uiso 1 1 calc R . .
C11 C 0.0653(5) 0.3918(6) -0.1312(4) 0.075(3) Uani 1 1 d . . .
H11 H -0.0004 0.3696 -0.1620 0.090 Uiso 1 1 calc R . .
C12 C 0.1639(4) 0.3667(4) -0.1409(3) 0.0483(15) Uani 1 1 d . . .
H12 H 0.1652 0.3275 -0.1788 0.058 Uiso 1 1 calc R . .
C13 C 0.4756(4) 0.3360(3) -0.0213(2) 0.0311(10) Uani 1 1 d . . .
H13A H 0.5515 0.3306 -0.0234 0.037 Uiso 1 1 calc R . .
H13B H 0.4724 0.3869 0.0106 0.037 Uiso 1 1 calc R . .
C14 C 0.4449(6) 0.2500 0.0107(3) 0.0332(15) Uani 1 2 d S . .
H14A H 0.3655 0.2500 0.0041 0.040 Uiso 1 2 calc SR . .
H14B H 0.4808 0.2500 0.0623 0.040 Uiso 1 2 calc SR . .
C15 C 0.6217(4) 0.4056(4) -0.3357(3) 0.0362(11) Uani 1 1 d . . .
C16 C 0.6755(5) 0.4716(5) -0.3623(4) 0.0540(16) Uani 1 1 d . . .
H16 H 0.6457 0.4934 -0.4092 0.065 Uiso 1 1 calc R . .
C17 C 0.7729(6) 0.5063(6) -0.3206(5) 0.073(2) Uani 1 1 d . . .
H17 H 0.8083 0.5529 -0.3387 0.087 Uiso 1 1 calc R . .
C18 C 0.8188(5) 0.4735(5) -0.2527(4) 0.066(2) Uani 1 1 d . . .
H18 H 0.8872 0.4955 -0.2255 0.080 Uiso 1 1 calc R . .
C19 C 0.7661(5) 0.4099(5) -0.2251(4) 0.0544(16) Uani 1 1 d . . .
H19 H 0.7958 0.3899 -0.1777 0.065 Uiso 1 1 calc R . .
C20 C 0.6674(4) 0.3739(4) -0.2667(3) 0.0404(12) Uani 1 1 d . . .
H20 H 0.6319 0.3280 -0.2480 0.048 Uiso 1 1 calc R . .
C21 C 0.4061(4) 0.4607(3) -0.4073(2) 0.0307(10) Uani 1 1 d . . .
C22 C 0.4272(4) 0.5369(3) -0.3645(3) 0.0352(10) Uani 1 1 d . . .
H22 H 0.4916 0.5401 -0.3264 0.042 Uiso 1 1 calc R . .
C23 C 0.3551(5) 0.6077(4) -0.3772(3) 0.0435(12) Uani 1 1 d . . .
H23 H 0.3704 0.6591 -0.3474 0.052 Uiso 1 1 calc R . .
C24 C 0.2617(5) 0.6054(4) -0.4320(3) 0.0443(13) Uani 1 1 d . . .
H24 H 0.2127 0.6547 -0.4404 0.053 Uiso 1 1 calc R . .
C25 C 0.2400(5) 0.5297(4) -0.4752(3) 0.0465(14) Uani 1 1 d . . .
H25 H 0.1757 0.5275 -0.5135 0.056 Uiso 1 1 calc R . .
C26 C 0.3114(4) 0.4568(4) -0.4629(3) 0.0402(12) Uani 1 1 d . . .
H26 H 0.2954 0.4050 -0.4922 0.048 Uiso 1 1 calc R . .
C27 C 0.5166(5) 0.3360(4) -0.4744(3) 0.0402(12) Uani 1 1 d . . .
H27A H 0.4456 0.3299 -0.5104 0.048 Uiso 1 1 calc R . .
H27B H 0.5555 0.3868 -0.4888 0.048 Uiso 1 1 calc R . .
C28 C 0.5818(7) 0.2500 -0.4739(5) 0.0455(19) Uani 1 2 d S . .
H28A H 0.6102 0.2500 -0.5159 0.055 Uiso 1 2 calc SR . .
H28B H 0.6447 0.2500 -0.4311 0.055 Uiso 1 2 calc SR . .
C29 C 0.0704(11) 0.1806(10) -0.4128(8) 0.055(3) Uani 0.50 1 d PU . -1
C30 C 0.0420(9) 0.1777(8) -0.3501(6) 0.043(2) Uani 0.50 1 d PU . -1
C31 C -0.0492(10) 0.2309(10) -0.3313(9) 0.063(4) Uani 0.50 1 d PU . -1
C32 C -0.0772(13) 0.3255(9) -0.3587(8) 0.060(3) Uani 0.50 1 d PU . -1
C33 C 0.0137(11) 0.3920(9) -0.3493(7) 0.054(3) Uani 0.50 1 d PU . -1
C34 C 0.0890(8) 0.3679(7) -0.3892(6) 0.036(2) Uani 0.50 1 d PU . -1
C35 C 0.0491(7) 0.3443(8) -0.4673(5) 0.034(2) Uani 0.50 1 d PU . -1
C36 C 0.0114(9) 0.247(3) -0.4808(5) 0.060(4) Uani 1 2 d SU . -1
Cl1 Cl 0.22278(17) 0.7500 0.05530(12) 0.0518(5) Uani 1 2 d SDU . .
O1 O 0.3151(5) 0.7500 0.1174(3) 0.0638(18) Uani 1 2 d SDU A .
O2 O 0.1461(9) 0.6829(9) 0.0672(7) 0.073(4) Uani 0.50 1 d PDU A -1
O3 O 0.2590(8) 0.7143(7) -0.0034(5) 0.088(4) Uani 0.50 1 d PDU A -1
O4 O 0.1740(13) 0.8333(8) 0.0402(7) 0.120(7) Uani 0.50 1 d PDU A -1
C37 C 0.2485(12) 0.2500 0.3112(7) 0.095(4) Uani 1 2 d S . .
H37A H 0.2196 0.3040 0.2827 0.114 Uiso 0.50 1 calc PR . .
H37B H 0.2196 0.1960 0.2827 0.114 Uiso 0.50 1 calc PR . .
Cl2 Cl 0.2097(3) 0.2500 0.39042(19) 0.0873(9) Uani 1 2 d S . .
Cl3 Cl 0.3960(3) 0.2500 0.33493(16) 0.0931(11) Uani 1 2 d S . .
C91 C -0.0390(8) 1.0176(8) -0.3764(6) 0.042(2) Uani 0.50 1 d P . .
C92 C 0.0212(9) 0.9380(9) -0.3687(14) 0.092(9) Uani 0.50 1 d P . .
C93 C 0.099(3) 0.9325(15) -0.3212(19) 0.174(17) Uani 0.50 1 d P . .
C94 C 0.086(4) 0.794(3) -0.1640(16) 0.23(2) Uani 0.50 1 d P . .
C95 C -0.007(2) 0.828(2) -0.1984(15) 0.134(12) Uani 0.50 1 d P . .
C96 C 0.0766(11) 0.9237(13) -0.2334(12) 0.095(7) Uani 0.50 1 d P . .
C97 C -0.1141(14) 0.7500 -0.0332(12) 0.154(8) Uani 1 2 d S . .
C98 C -0.1792(18) 0.7500 -0.1144(14) 0.200(12) Uani 1 2 d S . .
C99 C 0.1907(11) 0.7500 -0.2917(9) 0.129(7) Uani 1 2 d S . .
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 S1 2.3592(11) . ?
Pt1 S1 2.3592(11) 4_565 ?
Pt1 P1 2.2558(11) . ?
Pt1 P1 2.2558(11) 4_565 ?
Pt2 S1 2.3705(11) . ?
Pt2 S1 2.3705(11) 4_565 ?
Pt2 P2 2.2519(12) . ?
Pt2 P2 2.2519(12) 4_565 ?
Pt3 S1 2.3789(11) . ?
Pt3 S1 2.3789(11) 4_565 ?
Pt3 C29 2.064(13) . ?
Pt3 C30 2.103(10) . ?
Pt3 C34 2.230(10) . ?
P1 C1 1.829(5) . ?
P1 C7 1.819(5) . ?
P1 C13 1.830(5) . ?
P2 C15 1.804(5) . ?
P2 C21 1.817(5) . ?
P2 C27 1.837(5) . ?
C1 C2 1.391(8) . ?
C1 C6 1.361(8) . ?
C2 C3 1.396(9) . ?
C3 C4 1.349(11) . ?
C4 C5 1.359(11) . ?
C5 C6 1.395(8) . ?
C7 C8 1.394(8) . ?
C7 C12 1.384(8) . ?
C8 C9 1.399(10) . ?
C9 C10 1.401(12) . ?
C10 C11 1.382(10) . ?
C11 C12 1.383(8) . ?
C13 C14 1.524(6) . ?
C14 C13 1.524(6) 4_565 ?
C15 C16 1.383(7) . ?
C15 C20 1.400(8) . ?
C16 C17 1.389(9) . ?
C17 C18 1.387(10) . ?
C18 C19 1.361(9) . ?
C19 C20 1.408(8) . ?
C21 C22 1.391(7) . ?
C21 C26 1.390(7) . ?
C22 C23 1.378(7) . ?
C23 C24 1.370(8) . ?
C24 C25 1.390(9) . ?
C25 C26 1.397(8) . ?
C27 C28 1.526(7) . ?
C28 C27 1.526(7) 4_565 ?
C29 C30 1.378(18) . ?
C29 C36 1.66(3) . ?
C30 C31 1.541(17) . ?
C31 C32 1.51(2) . ?
C32 C33 1.501(19) . ?
C33 C34 1.448(17) . ?
C34 C35 1.517(14) . ?
C35 C36 1.53(4) . ?
Cl1 O1 1.445(6) . ?
Cl1 O2 1.465(9) . ?
Cl1 O3 1.458(8) . ?
Cl1 O4 1.382(9) . ?
C37 Cl2 1.761(13) . ?
C37 Cl3 1.820(15) . ?
