#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062974.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_4062974
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049801r
_journal_year                    2004
_chemical_formula_sum            'C43 H40 Cl N4 O14 P Pt'
_chemical_formula_weight         1098.30
_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                 93.020(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7880(10)
_cell_length_b                   18.1386(16)
_cell_length_c                   22.673(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4430.6(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.647
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062974
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
Pt Pt 0.21537(2) 0.208889(10) 0.597063(9) 0.03274(7) Uani 1 1 d . . .
Cl Cl 0.09010(18) 0.15868(8) 0.66785(9) 0.0797(6) Uani 1 1 d . . .
C11 C 0.3346(5) 0.2342(3) 0.5369(2) 0.0301(11) Uani 1 1 d U . .
C12 C 0.3622(5) 0.1741(3) 0.4997(2) 0.0326(11) Uani 1 1 d U . .
C13 C 0.4510(5) 0.1754(3) 0.4568(2) 0.0380(12) Uani 1 1 d U . .
C14 C 0.5238(5) 0.2379(3) 0.4516(2) 0.0432(13) Uani 1 1 d U . .
C15 C 0.5023(5) 0.2993(3) 0.4878(2) 0.0392(12) Uani 1 1 d U . .
C16 C 0.4069(4) 0.2958(3) 0.52734(18) 0.0309(10) Uani 1 1 d U . .
C17 C 0.5648(6) 0.0693(3) 0.4358(3) 0.0625(19) Uani 1 1 d U . .
H17A H 0.6448 0.0937 0.4313 0.075 Uiso 1 1 calc R . .
H17B H 0.5597 0.0250 0.4110 0.075 Uiso 1 1 calc R . .
H17C H 0.5573 0.0554 0.4772 0.075 Uiso 1 1 calc R . .
C18 C 0.5907(7) 0.2798(4) 0.3601(3) 0.077(2) Uani 1 1 d U . .
H18A H 0.5186 0.2587 0.3380 0.092 Uiso 1 1 calc R . .
H18B H 0.6630 0.2780 0.3357 0.092 Uiso 1 1 calc R . .
H18C H 0.5731 0.3312 0.3701 0.092 Uiso 1 1 calc R . .
C19 C 0.6962(6) 0.3625(5) 0.4964(3) 0.094(3) Uani 1 1 d U . .
H19A H 0.7146 0.3564 0.5389 0.113 Uiso 1 1 calc R . .
H19B H 0.7319 0.4090 0.4833 0.113 Uiso 1 1 calc R . .
H19C H 0.7324 0.3214 0.4751 0.113 Uiso 1 1 calc R . .
C21 C 0.1847(4) 0.3084(2) 0.6296(2) 0.0318(11) Uani 1 1 d U . .
C22 C 0.2363(4) 0.3361(3) 0.6824(2) 0.0312(11) Uani 1 1 d U . .
C23 C 0.2124(5) 0.4069(3) 0.7036(2) 0.0335(11) Uani 1 1 d U . .
C24 C 0.1294(5) 0.4518(3) 0.6723(2) 0.0371(12) Uani 1 1 d U A .
C26 C 0.0979(5) 0.3548(3) 0.6023(2) 0.0368(12) Uani 1 1 d U A .
C27 C 0.2121(5) 0.4429(4) 0.8040(2) 0.0606(18) Uani 1 1 d U . .
H27A H 0.1408 0.4753 0.7951 0.073 Uiso 1 1 calc R . .
H27B H 0.2665 0.4654 0.8350 0.073 Uiso 1 1 calc R . .
H27C H 0.1829 0.3950 0.8176 0.073 Uiso 1 1 calc R . .
C28 C 0.1907(7) 0.5754(3) 0.6804(4) 0.102(3) Uani 1 1 d U A .
H28A H 0.2735 0.5584 0.6940 0.122 Uiso 1 1 calc R . .
H28B H 0.1712 0.6213 0.7007 0.122 Uiso 1 1 calc R . .
H28C H 0.1887 0.5841 0.6377 0.122 Uiso 1 1 calc R . .
C25 C 0.0683(6) 0.4244(3) 0.6219(2) 0.0469(15) Uani 1 1 d DU . .
O25 O -0.0441(7) 0.4544(4) 0.5946(3) 0.0398(19) Uiso 0.50 1 d PDU A 1
C29 C -0.0201(15) 0.5256(7) 0.5688(6) 0.088(5) Uiso 0.50 1 d PDU A 1
H29A H -0.0932 0.5414 0.5446 0.106 Uiso 0.50 1 calc PR A 1
H29B H 0.0513 0.5219 0.5440 0.106 Uiso 0.50 1 calc PR A 1
H29C H -0.0023 0.5616 0.6003 0.106 Uiso 0.50 1 calc PR A 1
O25' O 0.0151(8) 0.4726(5) 0.5818(4) 0.058(2) Uiso 0.50 1 d PDU A 2
C29' C -0.0986(11) 0.5014(7) 0.6037(5) 0.064(4) Uiso 0.50 1 d PDU A 2
H29D H -0.1511 0.5206 0.5706 0.077 Uiso 0.50 1 calc PR A 2
H29E H -0.0791 0.5412 0.6319 0.077 Uiso 0.50 1 calc PR A 2
H29F H -0.1427 0.4619 0.6234 0.077 Uiso 0.50 1 calc PR A 2
N11 N 0.2979(4) 0.1072(2) 0.51157(18) 0.0357(10) Uani 1 1 d U . .
N12 N 0.3958(4) 0.3647(2) 0.5619(2) 0.0400(11) Uani 1 1 d U . .
N21 N 0.3194(4) 0.2900(3) 0.72020(19) 0.0448(11) Uani 1 1 d U . .
N22 N 0.0309(6) 0.3305(3) 0.5472(3) 0.0606(16) Uani 1 1 d U . .
O11 O 0.2351(3) 0.10583(18) 0.55762(16) 0.0429(9) Uani 1 1 d U . .
O12 O 0.3035(4) 0.05176(19) 0.48196(16) 0.0494(10) Uani 1 1 d U . .
O13 O 0.4661(4) 0.1188(2) 0.41799(14) 0.0490(10) Uani 1 1 d U . .
O14 O 0.6157(4) 0.2389(2) 0.41255(17) 0.0635(12) Uani 1 1 d U . .
O15 O 0.5653(4) 0.3635(2) 0.48464(17) 0.0563(11) Uani 1 1 d U . .
O16 O 0.4632(4) 0.3695(2) 0.60675(18) 0.0601(12) Uani 1 1 d U . .
O17 O 0.3245(4) 0.4119(2) 0.54337(17) 0.0601(12) Uani 1 1 d U . .
O21 O 0.2947(4) 0.2829(3) 0.77160(17) 0.0807(15) Uani 1 1 d U . .
O22 O 0.4092(4) 0.2615(2) 0.69943(18) 0.0612(12) Uani 1 1 d U . .
O23 O 0.2795(3) 0.4329(2) 0.75186(16) 0.0487(10) Uani 1 1 d U . .
O24 O 0.1017(4) 0.52093(19) 0.69300(17) 0.0559(11) Uani 1 1 d U . .
O26 O -0.0589(5) 0.2912(4) 0.5525(2) 0.118(2) Uani 1 1 d U A .
O27 O 0.0694(7) 0.3452(3) 0.5006(2) 0.112(2) Uani 1 1 d U A .
P P 0.83555(12) -0.03290(6) 0.69492(5) 0.0261(3) Uani 1 1 d . . .
C31 C 0.7657(4) -0.1026(2) 0.73796(19) 0.0277(11) Uani 1 1 d DU . .
C32 C 0.6420(5) -0.1252(3) 0.7270(2) 0.0367(13) Uani 1 1 d DU . .
H32 H 0.5933 -0.1048 0.6949 0.044 Uiso 1 1 calc R . .
C33 C 0.5922(5) -0.1769(3) 0.7631(2) 0.0460(14) Uani 1 1 d DU . .
H33 H 0.5083 -0.1919 0.7560 0.055 Uiso 1 1 calc R . .
C34 C 0.6616(5) -0.2071(3) 0.8090(2) 0.0467(13) Uani 1 1 d DU . .
H34 H 0.6253 -0.2422 0.8339 0.056 Uiso 1 1 calc R . .
C35 C 0.7823(6) -0.1873(3) 0.8194(2) 0.0508(15) Uani 1 1 d DU . .
H35 H 0.8303 -0.2096 0.8509 0.061 Uiso 1 1 calc R . .
C36 C 0.8358(5) -0.1347(3) 0.7843(2) 0.0407(13) Uani 1 1 d DU . .
H36 H 0.9199 -0.1206 0.7919 0.049 Uiso 1 1 calc R . .
C41 C 0.8912(5) 0.0621(2) 0.7895(2) 0.0332(12) Uani 1 1 d DU . .
C42 C 0.8295(5) 0.1276(3) 0.7763(2) 0.0430(14) Uani 1 1 d DU . .
H42 H 0.8245 0.1453 0.7368 0.052 Uiso 1 1 calc R . .
C43 C 0.7748(6) 0.1677(3) 0.8204(3) 0.0580(17) Uani 1 1 d DU . .
H43 H 0.7322 0.2124 0.8111 0.070 Uiso 1 1 calc R . .
C44 C 0.7830(7) 0.1421(4) 0.8777(3) 0.072(2) Uani 1 1 d DU . .
H44 H 0.7450 0.1688 0.9079 0.086 Uiso 1 1 calc R . .
C45 C 0.8455(7) 0.0784(4) 0.8909(2) 0.069(2) Uani 1 1 d DU . .
H45 H 0.8526 0.0615 0.9306 0.083 Uiso 1 1 calc R . .
C46 C 0.8988(6) 0.0380(3) 0.8470(2) 0.0520(16) Uani 1 1 d DU . .
H46 H 0.9409 -0.0067 0.8567 0.062 Uiso 1 1 calc R . .
C47 C 0.9471(4) 0.0184(2) 0.7407(2) 0.0298(11) Uani 1 1 d DU . .
H47A H 1.0089 -0.0164 0.7586 0.036 Uiso 1 1 calc R . .
H47B H 0.9917 0.0528 0.7153 0.036 Uiso 1 1 calc R . .
C51 C 0.7191(4) 0.0309(2) 0.66706(19) 0.0300(11) Uani 1 1 d DU . .
C52 C 0.7365(5) 0.0687(3) 0.6148(2) 0.0386(13) Uani 1 1 d DU . .
H52 H 0.8035 0.0561 0.5912 0.046 Uiso 1 1 calc R . .
C53 C 0.6555(5) 0.1247(3) 0.5974(2) 0.0499(15) Uani 1 1 d DU . .
H53 H 0.6680 0.1514 0.5622 0.060 Uiso 1 1 calc R . .
C54 C 0.5571(5) 0.1421(3) 0.6310(2) 0.0501(15) Uani 1 1 d DU . .
H54 H 0.5022 0.1807 0.6188 0.060 Uiso 1 1 calc R . .
C55 C 0.5375(5) 0.1038(3) 0.6823(3) 0.0501(15) Uani 1 1 d DU . .
H55 H 0.4683 0.1152 0.7048 0.060 Uiso 1 1 calc R . .
C56 C 0.6195(5) 0.0485(3) 0.7006(2) 0.0402(13) Uani 1 1 d DU . .
H56 H 0.6073 0.0227 0.7362 0.048 Uiso 1 1 calc R . .
C61 C 0.9161(4) -0.0737(2) 0.6355(2) 0.0276(11) Uani 1 1 d DU . .
C62 C 0.8896(5) -0.1454(3) 0.6186(2) 0.0404(13) Uani 1 1 d DU . .
H62 H 0.8318 -0.1736 0.6394 0.048 Uiso 1 1 calc R . .
C63 C 0.9474(5) -0.1762(3) 0.5712(2) 0.0477(15) Uani 1 1 d DU . .
H63 H 0.9290 -0.2254 0.5593 0.057 Uiso 1 1 calc R . .
C64 C 1.0317(5) -0.1353(3) 0.5413(2) 0.0508(15) Uani 1 1 d DU . .
H64 H 1.0715 -0.1564 0.5089 0.061 Uiso 1 1 calc R . .
C65 C 1.0583(5) -0.0639(3) 0.5583(2) 0.0415(13) Uani 1 1 d DU . .
H65 H 1.1169 -0.0360 0.5378 0.050 Uiso 1 1 calc R . .
C66 C 1.0002(5) -0.0327(3) 0.6051(2) 0.0350(12) Uani 1 1 d DU . .
H66 H 1.0179 0.0168 0.6164 0.042 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
Pt C11 1.978(5) . y
Pt C21 1.985(4) . y
Pt O11 2.088(3) . y
Pt Cl 2.3367(16) . y
C11 C16 1.385(6) . y
C11 C12 1.420(6) . y
C12 C13 1.401(7) . y
C12 N11 1.430(6) . y
C13 O13 1.366(6) . y
C13 C14 1.389(7) . y
C14 O14 1.364(6) . y
C14 C15 1.408(7) . y
C15 O15 1.352(6) . y
C15 C16 1.402(7) . y
C16 N12 1.484(6) . y
C17 O13 1.434(6) . y
C18 O14 1.417(6) . y
C19 O15 1.424(7) . y
C21 C26 1.381(6) . y
C21 C22 1.387(6) . y
C22 C23 1.402(6) . y
C22 N21 1.468(6) . y
C23 O23 1.363(6) . y
C23 C24 1.379(7) . y
C24 O24 1.377(5) . y
C24 C25 1.381(7) . y
C26 C25 1.382(6) . y
C26 N22 1.478(7) . y
C27 O23 1.431(6) . y
C28 O24 1.417(7) . y
C25 O25' 1.366(9) . y
C25 O25 1.438(8) . y
O25 C29 1.446(12) . y
O25' C29' 1.445(12) . y
N11 O12 1.213(5) . y
N11 O11 1.274(5) . y
N12 O17 1.210(5) . y
N12 O16 1.222(5) . y
N21 O22 1.215(5) . y
N21 O21 1.216(5) . y
N22 O27 1.185(7) . y
N22 O26 1.214(7) . y
P C31 1.788(5) . ?
P C51 1.798(5) . ?
P C61 1.801(5) . ?
P C47 1.805(4) . ?
C31 C36 1.389(6) . ?
C31 C32 1.405(6) . ?
C32 C33 1.373(6) . ?
C33 C34 1.365(7) . ?
C34 C35 1.358(7) . ?
C35 C36 1.387(7) . ?
C41 C46 1.374(6) . ?
C41 C42 1.387(6) . ?
C41 C47 1.512(6) . ?
C42 C43 1.393(7) . ?
C43 C44 1.378(7) . ?
C44 C45 1.364(8) . ?
C45 C46 1.384(7) . ?
C51 C56 1.386(6) . ?
C51 C52 1.390(6) . ?
C52 C53 1.385(6) . ?
C53 C54 1.374(7) . ?
C54 C55 1.380(7) . ?
C55 C56 1.385(6) . ?
C61 C62 1.380(6) . ?
C61 C66 1.385(6) . ?
C62 C63 1.390(6) . ?
C63 C64 1.379(7) . ?
C64 C65 1.377(6) . ?
C65 C66 1.382(6) . ?
