#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:33:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178519 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/23/4062321.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_4062321
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C43 H38 P2 Pt'
_chemical_formula_weight         811.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.864(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4989(12)
_cell_length_b                   12.0592(9)
_cell_length_c                   20.2752(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3541.0(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.523
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.227964(11) 0.422631(12) 0.422946(7) 0.03683(5) Uani 1 1 d . . .
P2 P 0.23712(7) 0.23696(8) 0.44605(5) 0.0383(2) Uani 1 1 d . . .
P1 P 0.19638(8) 0.60533(8) 0.39848(5) 0.0383(2) Uani 1 1 d . . .
C1 C 0.3232(3) 0.4530(3) 0.52203(19) 0.0366(9) Uani 1 1 d . . .
C2 C 0.4163(3) 0.4460(4) 0.5353(2) 0.0556(12) Uani 1 1 d . . .
H2 H 0.4361 0.4285 0.4983 0.067 Uiso 1 1 calc R . .
C3 C 0.4827(3) 0.4643(5) 0.6026(3) 0.0800(17) Uani 1 1 d . . .
H3 H 0.5451 0.4593 0.6095 0.096 Uiso 1 1 calc R . .
C4 C 0.4559(4) 0.4895(5) 0.6580(3) 0.0808(17) Uani 1 1 d . . .
H4 H 0.4996 0.5011 0.7028 0.097 Uiso 1 1 calc R . .
C5 C 0.3645(4) 0.4972(4) 0.6466(2) 0.0664(14) Uani 1 1 d . . .
H5 H 0.3454 0.5143 0.6840 0.080 Uiso 1 1 calc R . .
C6 C 0.2992(3) 0.4802(3) 0.5801(2) 0.0459(11) Uani 1 1 d . . .
H6 H 0.2370 0.4871 0.5739 0.055 Uiso 1 1 calc R . .
C7 C 0.1308(3) 0.3899(3) 0.3137(2) 0.0489(12) Uani 1 1 d . . .
H7A H 0.1402 0.4440 0.2822 0.073 Uiso 1 1 calc R . .
H7B H 0.0685 0.3944 0.3125 0.073 Uiso 1 1 calc R . .
H7C H 0.1420 0.3171 0.2993 0.073 Uiso 1 1 calc R . .
C11 C 0.2518(3) 0.7085(3) 0.46746(19) 0.0407(10) Uani 1 1 d . . .
C12 C 0.2044(3) 0.7848(4) 0.4920(2) 0.0550(12) Uani 1 1 d . . .
H12 H 0.1402 0.7855 0.4744 0.066 Uiso 1 1 calc R . .
C13 C 0.2528(4) 0.8601(4) 0.5430(3) 0.0673(15) Uani 1 1 d . . .
H13 H 0.2206 0.9111 0.5598 0.081 Uiso 1 1 calc R . .
C14 C 0.3458(5) 0.8611(4) 0.5687(2) 0.0729(17) Uani 1 1 d . . .
H14 H 0.3773 0.9123 0.6032 0.087 Uiso 1 1 calc R . .
C15 C 0.3933(4) 0.7876(4) 0.5445(2) 0.0717(15) Uani 1 1 d . . .
H15 H 0.4575 0.7888 0.5623 0.086 Uiso 1 1 calc R . .
C16 C 0.3473(3) 0.7106(4) 0.4934(2) 0.0558(12) Uani 1 1 d . . .
H16 H 0.3803 0.6606 0.4767 0.067 Uiso 1 1 calc R . .
C21 C 0.2225(3) 0.6640(3) 0.32506(19) 0.0413(10) Uani 1 1 d . . .
C22 C 0.2710(3) 0.6026(4) 0.2924(2) 0.0518(11) Uani 1 1 d . . .
H22 H 0.2865 0.5294 0.3059 0.062 Uiso 1 1 calc R . .
C23 C 0.2966(3) 0.6486(5) 0.2403(2) 0.0671(14) Uani 1 1 d . . .
H23 H 0.3287 0.6062 0.2183 0.081 Uiso 1 1 calc R . .
C24 C 0.2753(4) 0.7557(5) 0.2206(3) 0.0755(16) Uani 1 1 d . . .
H24 H 0.2946 0.7868 0.1862 0.091 Uiso 1 1 calc R . .
C25 C 0.2260(4) 0.8179(4) 0.2507(3) 0.0772(16) Uani 1 1 d . . .
H25 H 0.2096 0.8904 0.2357 0.093 Uiso 1 1 calc R . .
C26 C 0.2001(3) 0.7726(4) 0.3044(2) 0.0623(13) Uani 1 1 d . . .
H26 H 0.1679 0.8154 0.3260 0.075 Uiso 1 1 calc R . .
C31 C 0.0731(3) 0.6219(3) 0.3778(2) 0.0406(10) Uani 1 1 d . . .
C32 C 0.0111(3) 0.6397(4) 0.3100(2) 0.0538(12) Uani 1 1 d . . .
H32 H 0.0330 0.6541 0.2736 0.065 Uiso 1 1 calc R . .
C33 C -0.0827(3) 0.6363(4) 0.2959(2) 0.0632(13) Uani 1 1 d . . .
H33 H -0.1236 0.6458 0.2498 0.076 Uiso 1 1 calc R . .
C34 C -0.1162(3) 0.6191(4) 0.3489(3) 0.0658(14) Uani 1 1 d . . .
H34 H -0.1795 0.6191 0.3395 0.079 Uiso 1 1 calc R . .
C35 C -0.0548(3) 0.6018(4) 0.4170(3) 0.0651(14) Uani 1 1 d . . .
H35 H -0.0770 0.5902 0.4535 0.078 Uiso 1 1 calc R . .
C36 C 0.0376(3) 0.6017(4) 0.4307(2) 0.0562(12) Uani 1 1 d . . .
H36 H 0.0780 0.5879 0.4764 0.067 Uiso 1 1 calc R . .
C41 C 0.1256(3) 0.1684(4) 0.4143(2) 0.0442(10) Uani 1 1 d . . .
C42 C 0.1133(3) 0.0582(4) 0.3944(2) 0.0619(13) Uani 1 1 d . . .
H42 H 0.1637 0.0163 0.3945 0.074 Uiso 1 1 calc R . .
C43 C 0.0268(5) 0.0095(5) 0.3742(3) 0.094(2) Uani 1 1 d . . .
H43 H 0.0189 -0.0642 0.3598 0.112 Uiso 1 1 calc R . .
C44 C -0.0471(4) 0.0708(6) 0.3756(3) 0.095(2) Uani 1 1 d . . .
H44 H -0.1048 0.0374 0.3635 0.114 Uiso 1 1 calc R . .
C45 C -0.0376(4) 0.1792(6) 0.3945(3) 0.0822(17) Uani 1 1 d . . .
H45 H -0.0885 0.2202 0.3944 0.099 Uiso 1 1 calc R . .
C46 C 0.0487(3) 0.2284(4) 0.4139(2) 0.0673(14) Uani 1 1 d . . .
H46 H 0.0553 0.3028 0.4269 0.081 Uiso 1 1 calc R . .
C51 C 0.2829(3) 0.1952(3) 0.5386(2) 0.0421(10) Uani 1 1 d . . .
C52 C 0.3768(3) 0.1981(3) 0.5756(2) 0.0581(13) Uani 1 1 d . . .
H52 H 0.4170 0.2145 0.5521 0.070 Uiso 1 1 calc R . .
C53 C 0.4118(4) 0.1764(4) 0.6481(3) 0.0787(18) Uani 1 1 d . . .
H53 H 0.4750 0.1806 0.6731 0.094 Uiso 1 1 calc R . .
C54 C 0.3532(5) 0.1494(4) 0.6818(3) 0.084(2) Uani 1 1 d . . .
H54 H 0.3770 0.1330 0.7298 0.100 Uiso 1 1 calc R . .
C55 C 0.2602(5) 0.1457(4) 0.6468(3) 0.0780(17) Uani 1 1 d . . .
H55 H 0.2206 0.1279 0.6706 0.094 Uiso 1 1 calc R . .
C56 C 0.2255(4) 0.1692(3) 0.5749(2) 0.0565(12) Uani 1 1 d . . .
H56 H 0.1620 0.1672 0.5508 0.068 Uiso 1 1 calc R . .
C61 C 0.3080(3) 0.1592(3) 0.40728(19) 0.0385(9) Uani 1 1 d . . .
C62 C 0.3437(3) 0.0558(3) 0.4317(2) 0.0527(12) Uani 1 1 d . . .
H62 H 0.3336 0.0253 0.4704 0.063 Uiso 1 1 calc R . .
C63 C 0.3943(3) -0.0026(4) 0.3994(2) 0.0611(13) Uani 1 1 d . . .
H63 H 0.4195 -0.0711 0.4172 0.073 Uiso 1 1 calc R . .
C64 C 0.4069(3) 0.0403(4) 0.3417(2) 0.0603(13) Uani 1 1 d . . .
H64 H 0.4388 -0.0002 0.3187 0.072 Uiso 1 1 calc R . .
C65 C 0.3729(3) 0.1426(4) 0.3172(2) 0.0628(13) Uani 1 1 d . . .
H65 H 0.3829 0.1722 0.2782 0.075 Uiso 1 1 calc R . .
C66 C 0.3242(3) 0.2019(3) 0.3497(2) 0.0489(11) Uani 1 1 d . . .
H66 H 0.3018 0.2719 0.3328 0.059 Uiso 1 1 calc R . .
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 2.058(4) . ?
Pt1 C7 2.226(4) . ?
Pt1 P1 2.2730(10) . ?
Pt1 P2 2.2816(10) . ?
P2 C41 1.815(4) . ?
P2 C61 1.821(4) . ?
P2 C51 1.826(4) . ?
P1 C31 1.816(4) . ?
P1 C21 1.819(4) . ?
P1 C11 1.840(4) . ?
C1 C2 1.373(5) . ?
C1 C6 1.395(5) . ?
C2 C3 1.404(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.355(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 C12 1.376(5) . ?
C11 C16 1.383(6) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.347(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.351(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C26 1.382(5) . ?
C21 C22 1.382(5) . ?
C22 C23 1.371(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.358(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.386(5) . ?
C31 C36 1.390(6) . ?
C32 C33 1.379(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.359(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.382(6) . ?
C41 C46 1.393(6) . ?
C42 C43 1.385(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(8) . ?
C43 H43 0.9300 . ?
C44 C45 1.355(8) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(6) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.377(6) . ?
C51 C52 1.380(6) . ?
C52 C53 1.399(6) . ?
C52 H52 0.9300 . ?
C53 C54 1.356(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.362(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.391(6) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.378(5) . ?
C61 C62 1.383(5) . ?
C62 C63 1.379(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.357(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.363(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.368(6) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
