#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061510.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_4061510
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050251m
_journal_year                    2005
_chemical_formula_moiety         'C46 H28 B F20 N2 O Pt'
_chemical_formula_sum            'C46 H28 B F20 N2 O Pt'
_chemical_formula_weight         1210.60
_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                 98.5320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8621(3)
_cell_length_b                   18.2176(4)
_cell_length_c                   20.7937(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4443.77(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.810
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061510
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
Pt1 Pt 1.062568(5) 0.860365(3) 0.140807(3) 0.01237(1) Uani 1 1 d . . .
O1 O 0.98842(10) 0.79057(7) 0.06893(6) 0.0168(2) Uani 1 1 d . . .
N1 N 1.22210(12) 0.84119(8) 0.11719(7) 0.0141(2) Uani 1 1 d . . .
N2 N 1.15744(12) 0.92536(8) 0.20295(7) 0.0147(2) Uani 1 1 d . . .
B1 B 0.87624(16) 0.74996(11) 0.04668(10) 0.0150(3) Uani 1 1 d . . .
C1 C 1.30297(14) 0.88125(10) 0.14811(9) 0.0161(3) Uani 1 1 d . . .
C2 C 1.26502(14) 0.93142(10) 0.19674(9) 0.0168(3) Uani 1 1 d . . .
C3 C 1.42601(15) 0.87580(11) 0.14057(10) 0.0232(4) Uani 1 1 d . . .
H3A H 1.4698 0.8575 0.1811 0.035 Uiso 1 1 calc R . .
H3B H 1.4544 0.9244 0.1307 0.035 Uiso 1 1 calc R . .
H3C H 1.4346 0.8419 0.1050 0.035 Uiso 1 1 calc R . .
C4 C 1.34750(16) 0.98091(11) 0.23633(10) 0.0234(4) Uani 1 1 d . . .
H4A H 1.3080 1.0091 0.2664 0.035 Uiso 1 1 calc R . .
H4B H 1.3807 1.0147 0.2076 0.035 Uiso 1 1 calc R . .
H4C H 1.4082 0.9516 0.2612 0.035 Uiso 1 1 calc R . .
C5 C 1.24637(14) 0.78119(9) 0.07611(8) 0.0149(3) Uani 1 1 d . . .
C6 C 1.26308(15) 0.71201(10) 0.10524(9) 0.0178(3) Uani 1 1 d . . .
C7 C 1.28181(17) 0.65334(10) 0.06566(10) 0.0217(4) Uani 1 1 d . . .
H7 H 1.2938 0.6059 0.0844 0.026 Uiso 1 1 calc R . .
C8 C 1.28355(16) 0.66205(11) -0.00094(10) 0.0217(4) Uani 1 1 d . . .
C9 C 1.26553(16) 0.73178(11) -0.02779(9) 0.0209(3) Uani 1 1 d . . .
H9 H 1.2664 0.7381 -0.0731 0.025 Uiso 1 1 calc R . .
C10 C 1.24623(15) 0.79264(10) 0.00962(9) 0.0179(3) Uani 1 1 d . . .
C11 C 1.26266(18) 0.70143(11) 0.17726(9) 0.0247(4) Uani 1 1 d . . .
H11A H 1.2658 0.6489 0.1875 0.037 Uiso 1 1 calc R . .
H11B H 1.1928 0.7225 0.1894 0.037 Uiso 1 1 calc R . .
H11C H 1.3291 0.7261 0.2016 0.037 Uiso 1 1 calc R . .
C12 C 1.30627(19) 0.59732(12) -0.04223(11) 0.0294(5) Uani 1 1 d . . .
H12A H 1.2405 0.5894 -0.0760 0.044 Uiso 1 1 calc R . .
H12B H 1.3190 0.5534 -0.0149 0.044 Uiso 1 1 calc R . .
H12C H 1.3741 0.6070 -0.0627 0.044 Uiso 1 1 calc R . .
C13 C 1.22714(18) 0.86806(11) -0.02012(10) 0.0250(4) Uani 1 1 d . . .
H13A H 1.2192 0.8642 -0.0676 0.037 Uiso 1 1 calc R . .
H13B H 1.2923 0.8996 -0.0043 0.037 Uiso 1 1 calc R . .
H13C H 1.1576 0.8893 -0.0078 0.037 Uiso 1 1 calc R . .
C14 C 1.11232(14) 0.96445(10) 0.25444(8) 0.0156(3) Uani 1 1 d . . .
C15 C 1.12250(15) 0.93096(10) 0.31574(9) 0.0190(3) Uani 1 1 d . . .
C16 C 1.06895(16) 0.96501(11) 0.36294(9) 0.0212(4) Uani 1 1 d . . .
H16 H 1.0744 0.9434 0.4049 0.025 Uiso 1 1 calc R . .
C17 C 1.00760(16) 1.02988(11) 0.35044(10) 0.0218(4) Uani 1 1 d . . .
C18 C 1.00368(15) 1.06216(10) 0.28944(10) 0.0209(3) Uani 1 1 d . . .
H18 H 0.9643 1.1074 0.2811 0.025 Uiso 1 1 calc R . .
C19 C 1.05520(15) 1.03066(10) 0.24028(9) 0.0177(3) Uani 1 1 d . . .
C20 C 1.18757(16) 0.86021(11) 0.33019(9) 0.0230(3) Uani 1 1 d . . .
H20A H 1.1696 0.8393 0.3709 0.035 Uiso 1 1 calc R . .
H20B H 1.2696 0.8700 0.3345 0.035 Uiso 1 1 calc R . .
H20C H 1.1658 0.8254 0.2946 0.035 Uiso 1 1 calc R . .
C21 C 0.94695(18) 1.06549(13) 0.40158(11) 0.0297(5) Uani 1 1 d . . .
H21A H 0.9739 1.0435 0.4441 0.045 Uiso 1 1 calc R . .
H21B H 0.8646 1.0577 0.3905 0.045 Uiso 1 1 calc R . .
H21C H 0.9631 1.1183 0.4032 0.045 Uiso 1 1 calc R . .
C22 C 1.05218(18) 1.06803(11) 0.17559(10) 0.0244(4) Uani 1 1 d . . .
H22A H 1.1253 1.0925 0.1740 0.037 Uiso 1 1 calc R . .
H22B H 0.9908 1.1045 0.1699 0.037 Uiso 1 1 calc R . .
H22C H 1.0385 1.0315 0.1407 0.037 Uiso 1 1 calc R . .
C23 C 0.90726(14) 0.68303(10) -0.00176(8) 0.0165(3) Uani 1 1 d . . .
C24 C 0.96722(15) 0.69934(11) -0.05209(9) 0.0187(3) Uani 1 1 d . . .
C25 C 0.99950(16) 0.64877(11) -0.09545(9) 0.0224(4) Uani 1 1 d . . .
C26 C 0.97102(17) 0.57635(12) -0.08888(9) 0.0247(4) Uani 1 1 d . . .
C27 C 0.90494(17) 0.55693(11) -0.04244(10) 0.0221(4) Uani 1 1 d . . .
C28 C 0.87503(15) 0.60943(11) 0.00008(9) 0.0193(3) Uani 1 1 d . . .
C29 C 0.83369(14) 0.72089(9) 0.11359(8) 0.0156(3) Uani 1 1 d . . .
C30 C 0.90313(15) 0.67193(11) 0.15344(9) 0.0205(3) Uani 1 1 d . . .
C31 C 0.87853(18) 0.64492(12) 0.21230(10) 0.0257(4) Uani 1 1 d . . .
C32 C 0.78034(18) 0.66764(12) 0.23440(10) 0.0249(4) Uani 1 1 d . . .
C33 C 0.70921(16) 0.71604(11) 0.19760(9) 0.0208(3) Uani 1 1 d . . .
C34 C 0.73678(15) 0.74178(10) 0.13916(9) 0.0168(3) Uani 1 1 d . . .
C35 C 0.78393(14) 0.80161(10) 0.00091(8) 0.0158(3) Uani 1 1 d . . .
C36 C 0.67565(15) 0.77490(11) -0.02139(9) 0.0187(3) Uani 1 1 d . . .
C37 C 0.59138(16) 0.81352(13) -0.06009(10) 0.0264(4) Uani 1 1 d . . .
C38 C 0.61541(18) 0.88403(13) -0.07868(10) 0.0271(4) Uani 1 1 d . . .
C39 C 0.72229(17) 0.91210(11) -0.06086(9) 0.0230(4) Uani 1 1 d . . .
C40 C 0.80515(15) 0.87105(10) -0.02300(9) 0.0188(3) Uani 1 1 d . . .
C41 C 0.91549(14) 0.88486(10) 0.17397(8) 0.0157(3) Uani 1 1 d . . .
C42 C 0.89112(14) 0.85335(11) 0.23156(9) 0.0188(3) Uani 1 1 d . . .
C43 C 0.79740(16) 0.87080(12) 0.26028(9) 0.0248(4) Uani 1 1 d . . .
C44 C 0.72123(15) 0.92232(13) 0.23130(10) 0.0264(4) Uani 1 1 d . . .
C45 C 0.73976(16) 0.95457(11) 0.17425(10) 0.0239(4) Uani 1 1 d . . .
C46 C 0.83573(15) 0.93569(10) 0.14698(9) 0.0187(3) Uani 1 1 d . . .
F24 F 0.99653(10) 0.77029(6) -0.06182(5) 0.0230(2) Uani 1 1 d . . .
F25 F 1.05780(11) 0.66950(8) -0.14321(6) 0.0328(3) Uani 1 1 d . . .
F26 F 1.00405(11) 0.52474(7) -0.12858(6) 0.0335(3) Uani 1 1 d . . .
F27 F 0.87319(11) 0.48672(7) -0.03758(6) 0.0321(3) Uani 1 1 d . . .
F28 F 0.81183(10) 0.58525(6) 0.04435(6) 0.0259(2) Uani 1 1 d . . .
F30 F 1.00059(10) 0.64765(7) 0.13466(6) 0.0259(3) Uani 1 1 d . . .
F31 F 0.95083(12) 0.59882(8) 0.24747(6) 0.0386(3) Uani 1 1 d . . .
F32 F 0.75537(12) 0.64371(8) 0.29172(6) 0.0384(3) Uani 1 1 d . . .
F33 F 0.61400(10) 0.73988(7) 0.21936(6) 0.0271(3) Uani 1 1 d . . .
F34 F 0.66301(9) 0.79154(6) 0.10849(5) 0.0205(2) Uani 1 1 d . . .
F36 F 0.64771(9) 0.70631(6) -0.00369(6) 0.0244(2) Uani 1 1 d . . .
F37 F 0.48814(10) 0.78425(9) -0.07889(7) 0.0414(4) Uani 1 1 d . . .
F38 F 0.53494(11) 0.92429(9) -0.11522(7) 0.0423(4) Uani 1 1 d . . .
F39 F 0.74675(11) 0.98063(7) -0.08013(6) 0.0324(3) Uani 1 1 d . . .
F40 F 0.90981(9) 0.90183(6) -0.01094(6) 0.0231(2) Uani 1 1 d . . .
F42 F 0.96164(10) 0.80144(7) 0.26200(6) 0.0246(2) Uani 1 1 d . . .
F43 F 0.77855(11) 0.83685(8) 0.31527(6) 0.0374(3) Uani 1 1 d . . .
F44 F 0.62850(10) 0.94001(8) 0.25851(7) 0.0404(4) Uani 1 1 d . . .
F45 F 0.66429(10) 1.00346(7) 0.14449(7) 0.0349(3) Uani 1 1 d . . .
F46 F 0.84942(10) 0.97122(7) 0.09138(6) 0.0257(2) Uani 1 1 d . . .
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 N2 1.9766(14) . yes
Pt1 C41 2.0187(17) . yes
Pt1 N1 2.0542(14) . yes
Pt1 O1 2.0577(12) . yes
O1 B1 1.533(2) . ?
N1 C1 1.297(2) . ?
N1 C5 1.442(2) . ?
N2 C2 1.306(2) . ?
N2 C14 1.453(2) . ?
B1 C29 1.637(3) . ?
B1 C35 1.637(3) . ?
B1 C23 1.657(3) . ?
C1 C2 1.482(2) . ?
C1 C3 1.494(2) . ?
C2 C4 1.486(2) . ?
C5 C10 1.398(2) . ?
C5 C6 1.400(2) . ?
C6 C7 1.387(3) . ?
C6 C11 1.511(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.391(3) . ?
C8 C12 1.506(3) . ?
C9 C10 1.393(3) . ?
C10 C13 1.510(3) . ?
C14 C19 1.393(2) . ?
C14 C15 1.402(2) . ?
C15 C16 1.392(3) . ?
C15 C20 1.509(3) . ?
C16 C17 1.392(3) . ?
C17 C18 1.393(3) . ?
C17 C21 1.515(3) . ?
C18 C19 1.390(2) . ?
C19 C22 1.503(3) . ?
C23 C24 1.382(2) . ?
C23 C28 1.396(3) . ?
C24 F24 1.361(2) . ?
C24 C25 1.382(3) . ?
C25 F25 1.346(2) . ?
C25 C26 1.374(3) . ?
C26 F26 1.347(2) . ?
C26 C27 1.377(3) . ?
C27 F27 1.341(2) . ?
C27 C28 1.384(3) . ?
C28 F28 1.345(2) . ?
C29 C34 1.389(2) . ?
C29 C30 1.399(2) . ?
C30 F30 1.349(2) . ?
C30 C31 1.390(3) . ?
C31 F31 1.338(2) . ?
C31 C32 1.378(3) . ?
C32 F32 1.343(2) . ?
C32 C33 1.372(3) . ?
C33 F33 1.349(2) . ?
C33 C34 1.386(2) . ?
C34 F34 1.352(2) . ?
C35 C36 1.387(2) . ?
C35 C40 1.396(2) . ?
C36 F36 1.357(2) . ?
C36 C37 1.380(3) . ?
C37 F37 1.340(2) . ?
C37 C38 1.383(3) . ?
C38 F38 1.346(2) . ?
C38 C39 1.366(3) . ?
C39 F39 1.356(2) . ?
C39 C40 1.384(3) . ?
C40 F40 1.351(2) . ?
C41 C46 1.382(2) . ?
C41 C42 1.396(2) . ?
C42 F42 1.356(2) . ?
C42 C43 1.375(3) . ?
C43 F43 1.348(2) . ?
C43 C44 1.378(3) . ?
C44 F44 1.349(2) . ?
C44 C45 1.370(3) . ?
C45 F45 1.347(2) . ?
C45 C46 1.388(3) . ?
C46 F46 1.356(2) . ?
