#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300978.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_4300978
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_chemical_formula_sum  'C58 H50 N4 O Pt'
_chemical_formula_weight  1014.11
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
_cell_length_a  10.5336(13)
_cell_length_b  11.6625(15)
_cell_length_c  19.425(2)
_cell_angle_alpha  98.245(2)
_cell_angle_beta  90.598(2)
_cell_angle_gamma  105.602(2)
_cell_volume  2271.6(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  193(2)
_exptl_crystal_density_diffrn  1.483
_diffrn_ambient_temperature  193(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 0.255737(13) 0.492842(12) 0.495004(7) 0.02837(5) Uani 1 1 d . . .
N1 N 0.3733(3) 0.5010(3) 0.41014(15) 0.0292(6) Uani 1 1 d . . .
N2 N 0.2189(3) 0.6370(2) 0.45617(15) 0.0288(6) Uani 1 1 d . . .
N3 N 0.2901(4) -0.2140(3) 0.69152(18) 0.0479(9) Uani 1 1 d . . .
H3A H 0.2405 -0.2889 0.6839 0.057 Uiso 1 1 calc R . .
N4 N -0.2118(4) 0.6488(4) 0.9056(2) 0.0622(11) Uani 1 1 d . . .
H4B H -0.2679 0.6915 0.9011 0.075 Uiso 1 1 calc R . .
C1 C 0.2856(4) 0.3475(3) 0.52336(18) 0.0326(8) Uani 1 1 d . . .
C2 C 0.2971(4) 0.2562(3) 0.54159(19) 0.0341(8) Uani 1 1 d . . .
C3 C 0.3123(4) 0.1480(3) 0.56410(18) 0.0310(7) Uani 1 1 d . . .
C4 C 0.4313(4) 0.1174(3) 0.55706(18) 0.0332(8) Uani 1 1 d . . .
H4A H 0.5015 0.1666 0.5353 0.040 Uiso 1 1 calc R . .
C5 C 0.4482(4) 0.0167(3) 0.58138(19) 0.0336(8) Uani 1 1 d . . .
H5A H 0.5312 -0.0006 0.5774 0.040 Uiso 1 1 calc R . .
C6 C 0.3479(4) -0.0595(3) 0.61135(18) 0.0328(8) Uani 1 1 d . . .
C7 C 0.2284(4) -0.0315(4) 0.6173(2) 0.0415(9) Uani 1 1 d . . .
H7A H 0.1574 -0.0834 0.6370 0.050 Uiso 1 1 calc R . .
C8 C 0.2107(4) 0.0708(4) 0.5949(2) 0.0402(9) Uani 1 1 d . . .
H8A H 0.1284 0.0891 0.6006 0.048 Uiso 1 1 calc R . .
C9 C 0.3723(4) -0.1693(3) 0.6374(2) 0.0403(9) Uani 1 1 d . . .
H9A H 0.3596 -0.2349 0.5974 0.048 Uiso 1 1 calc R . .
H9B H 0.4656 -0.1487 0.6547 0.048 Uiso 1 1 calc R . .
C10 C 0.2851(4) -0.1450(3) 0.7550(2) 0.0401(9) Uani 1 1 d . . .
C11 C 0.1962(4) -0.1936(4) 0.8037(2) 0.0487(10) Uani 1 1 d . . .
H11A H 0.1430 -0.2745 0.7935 0.058 Uiso 1 1 calc R . .
C12 C 0.1859(5) -0.1248(5) 0.8658(3) 0.0596(13) Uani 1 1 d . . .
H12A H 0.1243 -0.1581 0.8979 0.071 Uiso 1 1 calc R . .
C13 C 0.2636(5) -0.0084(5) 0.8820(3) 0.0605(13) Uani 1 1 d . . .
H13A H 0.2554 0.0389 0.9250 0.073 Uiso 1 1 calc R . .
C14 C 0.3531(5) 0.0392(4) 0.8358(2) 0.0532(11) Uani 1 1 d . . .
H14A H 0.4077 0.1194 0.8472 0.064 Uiso 1 1 calc R . .
C15 C 0.3649(4) -0.0273(4) 0.7734(2) 0.0451(10) Uani 1 1 d . . .
H15A H 0.4280 0.0070 0.7423 0.054 Uiso 1 1 calc R . .
C16 C 0.1503(3) 0.5038(3) 0.57569(18) 0.0293(7) Uani 1 1 d . . .
C17 C 0.0861(4) 0.5147(3) 0.62620(19) 0.0320(8) Uani 1 1 d . . .
C18 C 0.0071(3) 0.5216(3) 0.68552(19) 0.0303(7) Uani 1 1 d . . .
C19 C 0.0154(4) 0.4561(3) 0.7394(2) 0.0364(8) Uani 1 1 d . . .
H19A H 0.0753 0.4077 0.7370 0.044 Uiso 1 1 calc R . .
C20 C -0.0619(4) 0.4607(4) 0.7958(2) 0.0421(9) Uani 1 1 d . . .
H20A H -0.0561 0.4140 0.8314 0.050 Uiso 1 1 calc R . .
C21 C -0.1485(4) 0.5328(4) 0.8016(2) 0.0401(9) Uani 1 1 d . . .
C22 C -0.1565(4) 0.5988(3) 0.7488(2) 0.0385(9) Uani 1 1 d . . .
H22A H -0.2150 0.6486 0.7521 0.046 Uiso 1 1 calc R . .
C23 C -0.0812(4) 0.5934(3) 0.6915(2) 0.0347(8) Uani 1 1 d . . .
H23A H -0.0891 0.6388 0.6556 0.042 Uiso 1 1 calc R . .
C24 C -0.2354(4) 0.5353(4) 0.8635(2) 0.0529(11) Uani 1 1 d . . .
H24A H -0.3290 0.5090 0.8461 0.063 Uiso 1 1 calc R . .
H24B H -0.2217 0.4763 0.8928 0.063 Uiso 1 1 calc R . .
C25 C -0.1054(5) 0.6972(4) 0.9535(2) 0.0517(11) Uani 1 1 d . . .
C26 C -0.0082(5) 0.6383(4) 0.9637(2) 0.0537(11) Uani 1 1 d . . .
H26A H -0.0133 0.5624 0.9367 0.064 Uiso 1 1 calc R . .
C27 C 0.0954(5) 0.6900(5) 1.0130(3) 0.0601(12) Uani 1 1 d . . .
H27A H 0.1598 0.6483 1.0189 0.072 Uiso 1 1 calc R . .
C28 C 0.1079(6) 0.8003(5) 1.0537(3) 0.0733(15) Uani 1 1 d . . .
H28A H 0.1784 0.8341 1.0878 0.088 Uiso 1 1 calc R . .
C29 C 0.0122(5) 0.8604(4) 1.0425(2) 0.0580(12) Uani 1 1 d . . .
H29A H 0.0192 0.9374 1.0686 0.070 Uiso 1 1 calc R . .
C30 C -0.0902(6) 0.8098(4) 0.9950(3) 0.0616(13) Uani 1 1 d . . .
H30A H -0.1542 0.8521 0.9896 0.074 Uiso 1 1 calc R . .
C31 C 0.4532(4) 0.4324(3) 0.3898(2) 0.0348(8) Uani 1 1 d . . .
H31A H 0.4558 0.3682 0.4144 0.042 Uiso 1 1 calc R . .
C32 C 0.5327(4) 0.4521(3) 0.3336(2) 0.0353(8) Uani 1 1 d . . .
H32A H 0.5882 0.4011 0.3209 0.042 Uiso 1 1 calc R . .
C33 C 0.5331(3) 0.5439(3) 0.29556(18) 0.0306(7) Uani 1 1 d . . .
C34 C 0.4444(3) 0.6150(3) 0.31519(18) 0.0293(7) Uani 1 1 d . . .
C35 C 0.3698(3) 0.5915(3) 0.37331(18) 0.0279(7) Uani 1 1 d . . .
C36 C 0.6218(3) 0.5650(3) 0.23744(19) 0.0323(8) Uani 1 1 d . . .
C37 C 0.6331(4) 0.4674(4) 0.1894(2) 0.0430(9) Uani 1 1 d . . .
H37A H 0.5840 0.3880 0.1943 0.052 Uiso 1 1 calc R . .
C38 C 0.7157(4) 0.4858(4) 0.1345(2) 0.0514(11) Uani 1 1 d . . .
H38A H 0.7235 0.4190 0.1023 0.062 Uiso 1 1 calc R . .
C39 C 0.7866(4) 0.6006(5) 0.1266(2) 0.0511(11) Uani 1 1 d . . .
H39A H 0.8413 0.6132 0.0883 0.061 Uiso 1 1 calc R . .
C40 C 0.7777(4) 0.6970(4) 0.1745(2) 0.0449(10) Uani 1 1 d . . .
H40A H 0.8276 0.7760 0.1693 0.054 Uiso 1 1 calc R . .
C41 C 0.6971(4) 0.6802(3) 0.2299(2) 0.0372(8) Uani 1 1 d . . .
H41A H 0.6929 0.7474 0.2630 0.045 Uiso 1 1 calc R . .
C42 C 0.4230(3) 0.7065(3) 0.27789(19) 0.0331(8) Uani 1 1 d . . .
H42A H 0.4711 0.7229 0.2377 0.040 Uiso 1 1 calc R . .
C43 C 0.3359(3) 0.7701(3) 0.29855(18) 0.0313(7) Uani 1 1 d . . .
H43A H 0.3232 0.8287 0.2719 0.038 Uiso 1 1 calc R . .
C44 C 0.2628(3) 0.7508(3) 0.35937(18) 0.0277(7) Uani 1 1 d . . .
C45 C 0.2818(3) 0.6620(3) 0.39662(17) 0.0268(7) Uani 1 1 d . . .
C46 C 0.1362(4) 0.7007(3) 0.4797(2) 0.0359(8) Uani 1 1 d . . .
H46A H 0.0917 0.6839 0.5209 0.043 Uiso 1 1 calc R . .
C47 C 0.1130(4) 0.7908(3) 0.4457(2) 0.0357(8) Uani 1 1 d . . .
H47A H 0.0540 0.8347 0.4645 0.043 Uiso 1 1 calc R . .
C48 C 0.1739(3) 0.8176(3) 0.38559(18) 0.0301(7) Uani 1 1 d . . .
C49 C 0.1454(3) 0.9138(3) 0.35018(19) 0.0298(7) Uani 1 1 d . . .
C50 C 0.0865(4) 0.8882(3) 0.2836(2) 0.0407(9) Uani 1 1 d . . .
H50A H 0.0694 0.8092 0.2583 0.049 Uiso 1 1 calc R . .
C51 C 0.0524(4) 0.9777(4) 0.2540(2) 0.0439(9) Uani 1 1 d . . .
H51A H 0.0098 0.9593 0.2088 0.053 Uiso 1 1 calc R . .
C52 C 0.0799(4) 1.0932(3) 0.2895(2) 0.0420(9) Uani 1 1 d . . .
H52A H 0.0569 1.1543 0.2688 0.050 Uiso 1 1 calc R . .
C53 C 0.1405(4) 1.1199(3) 0.3549(2) 0.0448(10) Uani 1 1 d . . .
H53A H 0.1606 1.1999 0.3792 0.054 Uiso 1 1 calc R . .
C54 C 0.1727(4) 1.0307(3) 0.3858(2) 0.0380(8) Uani 1 1 d . . .
H54A H 0.2136 1.0494 0.4314 0.046 Uiso 1 1 calc R . .
O1S O -0.4230(3) 0.7849(3) 0.92906(19) 0.0629(9) Uani 1 1 d . . .
C1S C -0.3445(6) 0.8722(6) 0.8290(4) 0.095(2) Uani 1 1 d . . .
H1SA H -0.3479 0.9370 0.8026 0.143 Uiso 1 1 calc R . .
H1SB H -0.3770 0.7942 0.7990 0.143 Uiso 1 1 calc R . .
H1SC H -0.2531 0.8826 0.8453 0.143 Uiso 1 1 calc R . .
C2S C -0.4297(6) 0.8765(5) 0.8908(3) 0.0782(17) Uani 1 1 d . . .
H2SA H -0.3986 0.9559 0.9208 0.094 Uiso 1 1 calc R . .
H2SB H -0.5222 0.8656 0.8747 0.094 Uiso 1 1 calc R . .
C3S C -0.4942(6) 0.6782(6) 1.0234(3) 0.0835(18) Uani 1 1 d . . .
H3SA H -0.5526 0.6722 1.0624 0.125 Uiso 1 1 calc R . .
H3SB H -0.4025 0.6949 1.0410 0.125 Uiso 1 1 calc R . .
H3SC H -0.5182 0.6022 0.9911 0.125 Uiso 1 1 calc R . .
C4S C -0.5084(5) 0.7797(5) 0.9855(3) 0.0659(14) Uani 1 1 d . . .
H4SA H -0.6009 0.7642 0.9678 0.079 Uiso 1 1 calc R . .
H4SB H -0.4839 0.8571 1.0176 0.079 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.03220(8) 0.02485(7) 0.03051(8) 0.00805(5) 0.00043(5) 0.01003(5)
N1 0.0299(15) 0.0282(14) 0.0311(15) 0.0066(12) 0.0027(12) 0.0095(12)
N2 0.0283(15) 0.0262(14) 0.0338(15) 0.0066(12) 0.0009(12) 0.0098(12)
N3 0.071(2) 0.0274(16) 0.0414(19) 0.0088(14) 0.0033(17) 0.0047(16)
N4 0.057(2) 0.076(3) 0.061(3) 0.004(2) 0.006(2) 0.034(2)
C1 0.037(2) 0.0302(18) 0.0316(18) 0.0053(15) 0.0006(15) 0.0112(16)
C2 0.044(2) 0.0300(18) 0.0308(18) 0.0060(15) 0.0017(15) 0.0142(16)
C3 0.041(2) 0.0285(17) 0.0264(17) 0.0056(14) 0.0006(14) 0.0140(16)
C4 0.0350(19) 0.0302(18) 0.0337(19) 0.0059(15) 0.0048(15) 0.0070(15)
C5 0.0323(19) 0.0362(19) 0.0358(19) 0.0056(15) 0.0018(15) 0.0153(16)
C6 0.042(2) 0.0307(18) 0.0283(18) 0.0055(14) 0.0008(15) 0.0141(16)
C7 0.037(2) 0.042(2) 0.050(2) 0.0208(18) 0.0103(18) 0.0115(18)
C8 0.037(2) 0.045(2) 0.048(2) 0.0182(18) 0.0102(17) 0.0202(18)
C9 0.054(2) 0.0323(19) 0.039(2) 0.0099(16) 0.0021(18) 0.0178(18)
C10 0.049(2) 0.0326(19) 0.042(2) 0.0149(17) -0.0004(18) 0.0132(18)
C11 0.043(2) 0.049(2) 0.051(3) 0.016(2) -0.0006(19) 0.004(2)
C12 0.051(3) 0.076(3) 0.054(3) 0.020(3) 0.015(2) 0.016(3)
C13 0.072(3) 0.061(3) 0.052(3) -0.003(2) 0.011(2) 0.028(3)
C14 0.076(3) 0.038(2) 0.046(2) 0.0059(19) -0.002(2) 0.017(2)
C15 0.058(3) 0.036(2) 0.041(2) 0.0137(17) 0.0062(19) 0.0089(19)
C16 0.0335(18) 0.0222(16) 0.0324(18) 0.0088(14) -0.0007(15) 0.0057(14)
C17 0.0346(19) 0.0252(17) 0.0353(19) 0.0069(14) -0.0039(15) 0.0058(15)
C18 0.0296(18) 0.0231(16) 0.0367(19) 0.0044(14) -0.0009(14) 0.0048(14)
C19 0.035(2) 0.0364(19) 0.042(2) 0.0115(16) 0.0045(16) 0.0145(16)
C20 0.042(2) 0.047(2) 0.044(2) 0.0199(18) 0.0038(18) 0.0168(19)
C21 0.0308(19) 0.046(2) 0.040(2) 0.0029(18) 0.0054(16) 0.0074(17)
C22 0.0320(19) 0.0326(19) 0.051(2) 0.0022(17) 0.0007(17) 0.0119(16)
C23 0.037(2) 0.0271(17) 0.041(2) 0.0089(15) -0.0033(16) 0.0092(15)
C24 0.042(2) 0.066(3) 0.051(3) 0.005(2) 0.009(2) 0.017(2)
C25 0.056(3) 0.062(3) 0.044(2) 0.016(2) 0.017(2) 0.023(2)
C26 0.056(3) 0.056(3) 0.055(3) 0.014(2) 0.012(2) 0.023(2)
C27 0.058(3) 0.069(3) 0.058(3) 0.021(3) 0.014(2) 0.017(3)
C28 0.079(4) 0.076(4) 0.057(3) 0.009(3) 0.011(3) 0.009(3)
C29 0.079(3) 0.055(3) 0.044(3) 0.010(2) 0.017(2) 0.023(3)
C30 0.087(4) 0.056(3) 0.051(3) 0.014(2) 0.025(3) 0.031(3)
C31 0.039(2) 0.0290(18) 0.042(2) 0.0095(15) 0.0003(16) 0.0158(16)
C32 0.037(2) 0.0334(19) 0.041(2) 0.0063(16) 0.0032(16) 0.0177(16)
C33 0.0285(17) 0.0277(17) 0.0338(18) 0.0017(14) -0.0007(14) 0.0066(14)
C34 0.0297(17) 0.0243(16) 0.0328(18) 0.0025(14) -0.0011(14) 0.0068(14)
C35 0.0300(17) 0.0228(16) 0.0312(17) 0.0041(13) -0.0031(14) 0.0081(14)
C36 0.0293(18) 0.0359(19) 0.0340(19) 0.0054(15) -0.0008(14) 0.0126(15)
C37 0.043(2) 0.041(2) 0.044(2) -0.0009(18) 0.0037(18) 0.0114(18)
C38 0.050(3) 0.063(3) 0.040(2) -0.004(2) 0.0069(19) 0.018(2)
C39 0.044(2) 0.078(3) 0.040(2) 0.020(2) 0.0084(18) 0.024(2)
C40 0.036(2) 0.052(2) 0.052(2) 0.025(2) 0.0046(18) 0.0130(19)
C41 0.035(2) 0.0357(19) 0.043(2) 0.0094(16) -0.0006(16) 0.0113(16)
C42 0.0344(19) 0.0337(18) 0.0326(19) 0.0084(15) 0.0019(15) 0.0095(16)
C43 0.0321(18) 0.0281(17) 0.0357(19) 0.0105(14) -0.0012(14) 0.0087(15)
C44 0.0276(17) 0.0226(15) 0.0331(18) 0.0043(13) -0.0036(14) 0.0073(13)
C45 0.0249(16) 0.0247(16) 0.0305(17) 0.0046(13) -0.0012(13) 0.0059(13)
C46 0.037(2) 0.037(2) 0.036(2) 0.0081(16) 0.0060(16) 0.0134(17)
C47 0.037(2) 0.0332(19) 0.043(2) 0.0091(16) 0.0036(16) 0.0182(16)
C48 0.0312(18) 0.0243(16) 0.0354(19) 0.0047(14) -0.0019(14) 0.0087(14)
C49 0.0277(17) 0.0276(17) 0.0378(19) 0.0108(14) 0.0033(14) 0.0107(14)
C50 0.052(2) 0.0281(18) 0.042(2) 0.0064(16) -0.0048(18) 0.0120(17)
C51 0.054(2) 0.041(2) 0.039(2) 0.0128(18) -0.0085(18) 0.0137(19)
C52 0.047(2) 0.033(2) 0.052(2) 0.0191(18) 0.0015(19) 0.0154(18)
C53 0.053(2) 0.0285(19) 0.057(3) 0.0079(18) -0.002(2) 0.0174(18)
C54 0.041(2) 0.0333(19) 0.041(2) 0.0030(16) -0.0059(17) 0.0137(17)
O1S 0.058(2) 0.064(2) 0.076(2) 0.0181(18) 0.0099(17) 0.0289(17)
C1S 0.081(4) 0.107(5) 0.123(6) 0.065(5) 0.044(4) 0.043(4)
C2S 0.079(4) 0.075(4) 0.097(5) 0.035(3) 0.016(3) 0.038(3)
C3S 0.092(5) 0.084(4) 0.071(4) 0.021(3) -0.006(3) 0.013(4)
C4S 0.053(3) 0.069(3) 0.070(3) -0.004(3) 0.004(3) 0.014(3)
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 C16 1.939(3) . ?
Pt1 C1 1.956(4) . ?
Pt1 N2 2.062(3) . ?
Pt1 N1 2.070(3) . ?
N1 C31 1.335(4) . ?
N1 C35 1.365(4) . ?
N2 C46 1.334(4) . ?
N2 C45 1.368(4) . ?
N3 C10 1.382(5) . ?
N3 C9 1.435(5) . ?
N4 C25 1.389(6) . ?
N4 C24 1.411(6) . ?
C1 C2 1.205(5) . ?
C2 C3 1.440(5) . ?
C3 C4 1.396(5) . ?
C3 C8 1.401(5) . ?
C4 C5 1.380(5) . ?
C5 C6 1.379(5) . ?
C6 C7 1.385(5) . ?
C6 C9 1.523(5) . ?
C7 C8 1.383(5) . ?
C10 C15 1.397(6) . ?
C10 C11 1.407(6) . ?
C11 C12 1.372(7) . ?
C12 C13 1.374(7) . ?
C13 C14 1.373(7) . ?
C14 C15 1.367(6) . ?
C16 C17 1.209(5) . ?
C17 C18 1.434(5) . ?
C18 C19 1.397(5) . ?
C18 C23 1.404(5) . ?
C19 C20 1.376(5) . ?
C20 C21 1.393(5) . ?
C21 C22 1.382(6) . ?
C21 C24 1.522(5) . ?
C22 C23 1.377(5) . ?
C25 C26 1.404(6) . ?
C25 C30 1.407(7) . ?
C26 C27 1.388(7) . ?
C27 C28 1.383(7) . ?
C28 C29 1.404(8) . ?
C29 C30 1.357(7) . ?
C31 C32 1.390(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.428(5) . ?
C33 C36 1.479(5) . ?
C34 C35 1.399(5) . ?
C34 C42 1.436(5) . ?
C35 C45 1.433(4) . ?
C36 C41 1.393(5) . ?
C36 C37 1.397(5) . ?
C37 C38 1.387(6) . ?
C38 C39 1.377(6) . ?
C39 C40 1.378(6) . ?
C40 C41 1.382(5) . ?
C42 C43 1.357(5) . ?
C43 C44 1.428(5) . ?
C44 C45 1.400(4) . ?
C44 C48 1.425(4) . ?
C46 C47 1.390(5) . ?
C47 C48 1.373(5) . ?
C48 C49 1.490(5) . ?
C49 C50 1.385(5) . ?
C49 C54 1.390(5) . ?
C50 C51 1.386(5) . ?
C51 C52 1.376(6) . ?
C52 C53 1.372(6) . ?
C53 C54 1.386(5) . ?
O1S C2S 1.402(6) . ?
O1S C4S 1.423(6) . ?
C1S C2S 1.511(8) . ?
C3S C4S 1.518(8) . ?