#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062848.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_4062848
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C42 H42 Cd F10 N4 O2 Pt'
_chemical_formula_weight         1132.29
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.53400(10)
_cell_length_b                   19.22200(10)
_cell_length_c                   27.5390(2)
_cell_measurement_temperature    173.0(10)
_cell_volume                     8752.35(9)
_diffrn_ambient_temperature      173.0(10)
_exptl_crystal_density_diffrn    1.719
_cod_database_code               4062848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.102453(10) 0.170937(9) 0.163776(6) 0.03536(7) Uani 1 1 d . A .
Cd1 Cd -0.034751(19) 0.132706(18) 0.214553(14) 0.04223(10) Uani 1 1 d . . .
C1 C 0.0768(3) 0.2181(2) 0.22715(18) 0.0369(10) Uani 1 1 d . A .
C2 C 0.0549(3) 0.2476(2) 0.26325(18) 0.0387(10) Uani 1 1 d . . .
C3 C 0.0292(3) 0.2850(2) 0.30620(17) 0.0395(10) Uani 1 1 d . . .
C4 C 0.0648(3) 0.2721(3) 0.3511(2) 0.0517(12) Uani 1 1 d . . .
H4 H 0.1063 0.2396 0.3538 0.062 Uiso 1 1 calc R A .
C5 C 0.0381(4) 0.3080(4) 0.3920(2) 0.0663(16) Uani 1 1 d . . .
H5 H 0.0628 0.3001 0.4219 0.08 Uiso 1 1 calc R . .
C6 C -0.0241(4) 0.3547(4) 0.3887(2) 0.0699(17) Uani 1 1 d . . .
H6 H -0.0426 0.3776 0.4163 0.084 Uiso 1 1 calc R A .
C7 C -0.0593(4) 0.3679(3) 0.3439(2) 0.0593(15) Uani 1 1 d . . .
H7 H -0.1012 0.4 0.3416 0.071 Uiso 1 1 calc R . .
C8 C -0.0333(3) 0.3342(3) 0.3036(2) 0.0450(11) Uani 1 1 d . . .
H8 H -0.0572 0.3439 0.2737 0.054 Uiso 1 1 calc R A .
C9 C 0.1324(3) 0.0811(2) 0.19698(17) 0.0370(9) Uani 1 1 d . . .
C10 C 0.1576(3) 0.0294(2) 0.21612(18) 0.0403(10) Uani 1 1 d . . .
C11 C 0.1913(2) -0.0314(2) 0.23861(18) 0.0407(10) Uani 1 1 d . . .
C12 C 0.2371(3) -0.0784(3) 0.2110(2) 0.0498(12) Uani 1 1 d . . .
H12 H 0.2452 -0.0703 0.1781 0.06 Uiso 1 1 calc R . .
C13 C 0.2706(3) -0.1370(3) 0.2326(3) 0.0645(17) Uani 1 1 d . . .
H13 H 0.2999 -0.1684 0.2139 0.077 Uiso 1 1 calc R A .
C14 C 0.2608(3) -0.1488(3) 0.2808(3) 0.071(2) Uani 1 1 d . . .
H14 H 0.2849 -0.1874 0.295 0.085 Uiso 1 1 calc R . .
C15 C 0.2148(3) -0.1034(3) 0.3092(3) 0.0655(17) Uani 1 1 d . . .
H15 H 0.2073 -0.1121 0.3422 0.079 Uiso 1 1 calc R A .
C16 C 0.1804(3) -0.0449(3) 0.2877(2) 0.0525(13) Uani 1 1 d . . .
H16 H 0.1497 -0.0146 0.3065 0.063 Uiso 1 1 calc R . .
C17 C 0.1219(3) 0.1246(3) 0.09727(18) 0.0458(11) Uani 1 1 d . . .
C18 C 0.1934(4) 0.0976(4) 0.0815(2) 0.0650(17) Uani 1 1 d . . .
C19 C 0.2055(5) 0.0650(4) 0.0375(2) 0.083(2) Uani 1 1 d . . .
C20 C 0.1407(6) 0.0565(4) 0.0069(2) 0.083(2) Uani 1 1 d . . .
C21 C 0.0682(5) 0.0827(4) 0.0200(2) 0.0741(19) Uani 1 1 d . . .
C22 C 0.0602(3) 0.1159(3) 0.0642(2) 0.0562(14) Uani 1 1 d . . .
C23 C 0.0838(3) 0.2652(3) 0.12959(18) 0.0441(11) Uani 1 1 d . . .
C24 C 0.0115(4) 0.2999(3) 0.1259(2) 0.0626(16) Uani 1 1 d . . .
C25 C 0.0025(4) 0.3652(3) 0.1057(3) 0.0729(19) Uani 1 1 d . . .
C26 C 0.0682(5) 0.3989(3) 0.0874(2) 0.0711(18) Uani 1 1 d . . .
C27 C 0.1416(4) 0.3674(4) 0.0904(3) 0.0750(19) Uani 1 1 d . . .
C28 C 0.1480(4) 0.3025(3) 0.1112(2) 0.0600(15) Uani 1 1 d . . .
F18 F 0.2604(2) 0.1034(3) 0.10963(14) 0.1043(16) Uani 1 1 d . . .
F19 F 0.2781(3) 0.0407(3) 0.02448(15) 0.131(2) Uani 1 1 d . . .
F20 F 0.1522(4) 0.0247(3) -0.03616(14) 0.1255(19) Uani 1 1 d . . .
F21 F 0.0036(3) 0.0756(3) -0.00977(14) 0.1141(17) Uani 1 1 d . . .
F22 F -0.0147(2) 0.1414(3) 0.07403(13) 0.0826(12) Uani 1 1 d . . .
F24 F -0.0566(2) 0.2706(2) 0.14439(19) 0.0981(15) Uani 1 1 d . . .
F25 F -0.0702(3) 0.3963(3) 0.1033(2) 0.131(2) Uani 1 1 d . . .
F26 F 0.0603(3) 0.4631(2) 0.06767(18) 0.1039(15) Uani 1 1 d . . .
F27 F 0.2086(3) 0.4010(3) 0.0741(2) 0.132(2) Uani 1 1 d . . .
F28 F 0.2236(2) 0.2750(2) 0.11346(17) 0.0964(15) Uani 1 1 d . . .
O1 O 0.5737(3) 0.0828(3) 0.13036(17) 0.0835(14) Uani 1 1 d . . .
C50 C 0.5727(4) 0.0843(3) 0.0868(2) 0.0665(16) Uani 1 1 d . . .
C51 C 0.6340(5) 0.0454(4) 0.0577(3) 0.089(2) Uani 1 1 d . . .
H51A H 0.6659 0.0168 0.079 0.133 Uiso 1 1 calc R . .
H51B H 0.6686 0.0778 0.0412 0.133 Uiso 1 1 calc R . .
H51C H 0.6071 0.0166 0.0343 0.133 Uiso 1 1 calc R . .
C52 C 0.5080(6) 0.1224(4) 0.0597(3) 0.105(3) Uani 1 1 d . . .
H52A H 0.4712 0.1433 0.0824 0.158 Uiso 1 1 calc R . .
H52B H 0.479 0.0904 0.0393 0.158 Uiso 1 1 calc R . .
H52C H 0.5321 0.158 0.04 0.158 Uiso 1 1 calc R . .
C29A C -0.1474(6) 0.1679(4) 0.3021(3) 0.0472(18) Uani 0.7 1 d P A 1
H29A H -0.2008 0.1771 0.3152 0.057 Uiso 0.7 1 calc PR A 1
H29B H -0.1087 0.196 0.3199 0.057 Uiso 0.7 1 calc PR A 1
C30A C -0.1267(4) 0.0901(4) 0.3086(3) 0.0454(16) Uani 0.7 1 d P A 1
H30A H -0.1248 0.0791 0.343 0.054 Uiso 0.7 1 calc PR A 1
H30B H -0.1689 0.062 0.294 0.054 Uiso 0.7 1 calc PR A 1
C31A C -0.040(2) -0.0038(17) 0.2776(14) 0.054(4) Uani 0.7 1 d P A 1
H31A H -0.0665 -0.0288 0.3038 0.064 Uiso 0.7 1 calc PR A 1
H31B H 0.0163 -0.0172 0.2769 0.064 Uiso 0.7 1 calc PR A 1
C32A C -0.0807(4) -0.0223(4) 0.2288(3) 0.0456(16) Uani 0.7 1 d P A 1
H32A H -0.0751 -0.0719 0.223 0.055 Uiso 0.7 1 calc PR A 1
H32B H -0.1379 -0.0117 0.2305 0.055 Uiso 0.7 1 calc PR A 1
C33A C -0.0879(5) 0.0107(5) 0.1428(3) 0.051(2) Uani 0.7 1 d P A 1
H33A H -0.106 -0.0369 0.1383 0.062 Uiso 0.7 1 calc PR A 1
H33B H -0.0517 0.0222 0.1163 0.062 Uiso 0.7 1 calc PR A 1
C34A C -0.1604(5) 0.0592(4) 0.1418(3) 0.0510(17) Uani 0.7 1 d P A 1
H34A H -0.1857 0.0569 0.11 0.061 Uiso 0.7 1 calc PR A 1
H34B H -0.1997 0.0439 0.1656 0.061 Uiso 0.7 1 calc PR A 1
C35A C -0.2064(5) 0.1737(4) 0.1694(3) 0.0504(18) Uani 0.7 1 d P A 1
H35A H -0.2551 0.16 0.1523 0.061 Uiso 0.7 1 calc PR A 1
H35B H -0.1963 0.2224 0.1625 0.061 Uiso 0.7 1 calc PR A 1
C36A C -0.2188(4) 0.1643(4) 0.2233(3) 0.0463(17) Uani 0.7 1 d P A 1
H36A H -0.2651 0.1915 0.2337 0.056 Uiso 0.7 1 calc PR A 1
H36B H -0.23 0.1158 0.2302 0.056 Uiso 0.7 1 calc PR A 1
N1A N -0.1454(5) 0.1869(4) 0.2510(3) 0.0425(19) Uani 0.7 1 d P A 1
H1A H -0.1398 0.2338 0.2484 0.051 Uiso 0.7 1 calc PR A 1
N2A N -0.0473(3) 0.0724(4) 0.2858(2) 0.0448(14) Uani 0.7 1 d P A 1
H2A H -0.0069 0.0859 0.3062 0.054 Uiso 0.7 1 calc PR A 1
N3A N -0.0444(3) 0.0160(3) 0.1886(2) 0.0408(12) Uani 0.7 1 d P A 1
H3A H 0.0066 -0.0005 0.184 0.049 Uiso 0.7 1 calc PR A 1
N4A N -0.1377(4) 0.1317(4) 0.1521(3) 0.0462(16) Uani 0.7 1 d P A 1
H4A H -0.1173 0.1513 0.1246 0.055 Uiso 0.7 1 calc PR A 1
C29B C -0.1878(12) 0.1776(10) 0.2845(7) 0.0484(17) Uani 0.3 1 d P A 2
H29C H -0.2218 0.1367 0.2814 0.058 Uiso 0.3 1 calc PR A 2
H29D H -0.2206 0.2153 0.297 0.058 Uiso 0.3 1 calc PR A 2
C30B C -0.1190(12) 0.1626(12) 0.3192(9) 0.0484(17) Uani 0.3 1 d P A 2
H30C H -0.0886 0.2051 0.3247 0.058 Uiso 0.3 1 calc PR A 2
H30D H -0.1412 0.1478 0.3502 0.058 Uiso 0.3 1 calc PR A 2
C31B C -0.0939(10) 0.0398(9) 0.3075(7) 0.0484(17) Uani 0.3 1 d P A 2
H31C H -0.1505 0.0372 0.2985 0.058 Uiso 0.3 1 calc PR A 2
H31D H -0.0885 0.0255 0.3411 0.058 Uiso 0.3 1 calc PR A 2
C32B C -0.043(5) -0.007(4) 0.275(3) 0.0484(17) Uani 0.3 1 d P A 2
H32C H 0.012 -0.0081 0.2869 0.058 Uiso 0.3 1 calc PR A 2
H32D H -0.0639 -0.0544 0.277 0.058 Uiso 0.3 1 calc PR A 2
C33B C -0.1069(10) -0.0194(9) 0.1968(7) 0.0484(17) Uani 0.3 1 d P A 2
H33C H -0.1567 -0.0194 0.2154 0.058 Uiso 0.3 1 calc PR A 2
H33D H -0.0941 -0.0671 0.1884 0.058 Uiso 0.3 1 calc PR A 2
C34B C -0.1189(13) 0.0230(12) 0.1503(9) 0.0484(17) Uani 0.3 1 d P A 2
H34C H -0.072 0.017 0.1295 0.058 Uiso 0.3 1 calc PR A 2
H34D H -0.1657 0.0054 0.1331 0.058 Uiso 0.3 1 calc PR A 2
C35B C -0.2134(10) 0.1133(9) 0.1795(7) 0.0484(17) Uani 0.3 1 d P A 2
H35C H -0.2261 0.0812 0.2056 0.058 Uiso 0.3 1 calc PR A 2
H35D H -0.2533 0.1076 0.1539 0.058 Uiso 0.3 1 calc PR A 2
C36B C -0.2135(12) 0.1867(11) 0.1978(10) 0.0484(17) Uani 0.3 1 d P A 2
H36C H -0.2017 0.218 0.1711 0.058 Uiso 0.3 1 calc PR A 2
H36D H -0.2669 0.198 0.21 0.058 Uiso 0.3 1 calc PR A 2
N1B N -0.1546(15) 0.1971(14) 0.2359(8) 0.0449(19) Uani 0.3 1 d P A 2
H1B H -0.1416 0.2431 0.2367 0.054 Uiso 0.3 1 calc PR A 2
N2B N -0.0643(9) 0.1090(8) 0.3013(6) 0.0449(19) Uani 0.3 1 d P A 2
H2B H -0.017 0.1127 0.318 0.054 Uiso 0.3 1 calc PR A 2
N3B N -0.0402(8) 0.0101(8) 0.2270(6) 0.0449(19) Uani 0.3 1 d P A 2
H3B H 0.0068 -0.0076 0.215 0.054 Uiso 0.3 1 calc PR A 2
N4B N -0.1306(10) 0.0996(10) 0.1604(7) 0.0449(19) Uani 0.3 1 d P A 2
H4B H -0.1236 0.1239 0.1323 0.054 Uiso 0.3 1 calc PR A 2
O100 O 0.7634(13) 0.1849(8) 0.0543(6) 0.363(7) Uani 1 1 d D . .
C90 C 0.7852(11) 0.2300(8) 0.0283(6) 0.363(7) Uani 1 1 d D . .
C91 C 0.8523(13) 0.2177(12) -0.0071(8) 0.363(7) Uani 1 1 d D . .
H91A H 0.9031 0.2287 0.008 0.545 Uiso 1 1 calc R . .
H91B H 0.8446 0.2468 -0.035 0.545 Uiso 1 1 calc R . .
H91C H 0.8522 0.1698 -0.0168 0.545 Uiso 1 1 calc R . .
C92 C 0.7582(16) 0.3032(8) 0.0380(8) 0.363(7) Uani 1 1 d D . .
H92A H 0.7158 0.3154 0.0157 0.545 Uiso 1 1 calc R . .
H92B H 0.803 0.3344 0.0338 0.545 Uiso 1 1 calc R . .
H92C H 0.7384 0.3067 0.0707 0.545 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 2.011(5) . ?
Pt1 C9 2.015(5) . ?
Pt1 C23 2.065(5) . ?
Pt1 C17 2.062(5) . ?
Pt1 Cd1 2.7644(4) . ?
Cd1 N4B 2.268(18) . ?
Cd1 N2A 2.289(6) . ?
Cd1 N1A 2.332(9) . ?
Cd1 N3A 2.359(5) . ?
Cd1 N3B 2.383(15) . ?
Cd1 N1B 2.41(3) . ?
Cd1 N4A 2.420(7) . ?
Cd1 N2B 2.479(15) . ?
Cd1 C1 2.493(4) . ?
C1 C2 1.201(6) . ?
C2 C3 1.448(7) . ?
C3 C4 1.393(7) . ?
C3 C8 1.403(7) . ?
C4 C5 1.392(8) . ?
C4 H4 0.93 . ?
C5 C6 1.369(9) . ?
C5 H5 0.93 . ?
C6 C7 1.385(9) . ?
C6 H6 0.93 . ?
C7 C8 1.357(7) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 C10 1.201(6) . ?
C10 C11 1.435(7) . ?
C11 C16 1.389(7) . ?
C11 C12 1.403(7) . ?
C12 C13 1.388(8) . ?
C12 H12 0.93 . ?
C13 C14 1.355(9) . ?
C13 H13 0.93 . ?
C14 C15 1.397(10) . ?
C14 H14 0.93 . ?
C15 C16 1.391(8) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C18 1.362(7) . ?
C17 C22 1.377(7) . ?
C18 F18 1.356(6) . ?
C18 C19 1.380(8) . ?
C19 F19 1.337(8) . ?
C19 C20 1.373(10) . ?
C20 C21 1.348(11) . ?
C20 F20 1.349(7) . ?
C21 F21 1.354(7) . ?
C21 C22 1.381(9) . ?
C22 F22 1.360(7) . ?
C23 C24 1.373(7) . ?
C23 C28 1.379(7) . ?
C24 F24 1.358(7) . ?
C24 C25 1.380(8) . ?
C25 F25 1.344(7) . ?
C25 C26 1.361(9) . ?
C26 F26 1.355(7) . ?
C26 C27 1.359(10) . ?
C27 F27 1.357(7) . ?
C27 C28 1.377(8) . ?
C28 F28 1.358(7) . ?
O1 C50 1.201(7) . ?
C50 C51 1.492(10) . ?
C50 C52 1.497(11) . ?
C51 H51A 0.96 . ?
C51 H51B 0.96 . ?
C51 H51C 0.96 . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C29A N1A 1.454(11) . ?
C29A C30A 1.545(11) . ?
C29A H29A 0.97 . ?
C29A H29B 0.97 . ?
C30A N2A 1.496(9) . ?
C30A H30A 0.97 . ?
C30A H30B 0.97 . ?
C31A N2A 1.48(3) . ?
C31A C32A 1.54(4) . ?
C31A H31A 0.97 . ?
C31A H31B 0.97 . ?
C32A N3A 1.459(9) . ?
C32A H32A 0.97 . ?
C32A H32B 0.97 . ?
C33A N3A 1.454(11) . ?
C33A C34A 1.520(11) . ?
C33A H33A 0.97 . ?
C33A H33B 0.97 . ?
C34A N4A 1.470(11) . ?
C34A H34A 0.97 . ?
C34A H34B 0.97 . ?
C35A N4A 1.474(10) . ?
C35A C36A 1.509(11) . ?
C35A H35A 0.97 . ?
C35A H35B 0.97 . ?
C36A N1A 1.497(11) . ?
C36A H36A 0.97 . ?
C36A H36B 0.97 . ?
N1A H1A 0.91 . ?
N2A H2A 0.91 . ?
N3A H3A 0.91 . ?
N4A H4A 0.91 . ?
C29B N1B 1.49(3) . ?
C29B C30B 1.51(3) . ?
C29B H29C 0.97 . ?
C29B H29D 0.97 . ?
C30B N2B 1.46(3) . ?
C30B H30C 0.97 . ?
C30B H30D 0.97 . ?
C31B N2B 1.43(2) . ?
C31B C32B 1.54(9) . ?
C31B H31C 0.97 . ?
C31B H31D 0.97 . ?
C32B N3B 1.35(9) . ?
C32B H32C 0.97 . ?
C32B H32D 0.97 . ?
C33B N3B 1.49(2) . ?
C33B C34B 1.53(3) . ?
C33B H33C 0.97 . ?
C33B H33D 0.97 . ?
C34B N4B 1.51(3) . ?
C34B H34C 0.97 . ?
C34B H34D 0.97 . ?
C35B N4B 1.49(2) . ?
C35B C36B 1.50(3) . ?
C35B H35C 0.97 . ?
C35B H35D 0.97 . ?
C36B N1B 1.45(3) . ?
C36B H36C 0.97 . ?
C36B H36D 0.97 . ?
N1B H1B 0.91 . ?
N2B H2B 0.91 . ?
N3B H3B 0.91 . ?
N4B H4B 0.91 . ?
O100 C90 1.181(9) . ?
C90 C91 1.495(9) . ?
C90 C92 1.499(9) . ?
C91 H91A 0.96 . ?
C91 H91B 0.96 . ?
C91 H91C 0.96 . ?
C92 H92A 0.9961 . ?
C92 H92B 0.9959 . ?
C92 H92C 0.9957 . ?
