#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/58/4115852.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_4115852
loop_
_publ_author_name
'Stefan Reinartz'
'Peter S. White'
'Maurice Brookhart'
'Joseph L. Templeton'
_publ_section_title
;
 Structural Characterization of an Intermediate in Arene C-H Bond
 Activation and Measurement of the Barrier to C-H Oxidative Addition: A
 Platinum(II) η2-Benzene Adduct
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12724
_journal_page_last               12725
_journal_paper_doi               10.1021/ja011765p
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'Pt C57 H52 B2 F24 N6 O '
_chemical_formula_sum            'C57 H52 B2 F24 N6 O Pt'
_chemical_formula_weight         1509.73
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 107.363(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   39.7863(20)
_cell_length_b                   12.6041(6)
_cell_length_c                   25.4511(13)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     12181.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT/NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29279
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    2.41
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             5979.24
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.76
_refine_diff_density_min         -2.05
_refine_ls_extinction_coef       3.261(272)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.03
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         7173
_refine_ls_R_factor_all          0.081
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0003F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.071
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          7173
_reflns_number_total             10662
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            ja011765p.cif
_cod_data_source_block           c01045
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0003F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12181.4(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Pt C57 H52 B2 F24 N6 O '
_cod_database_code               4115852
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2+x,1/2+y,z
1/2-x,1/2-y,-z
-x,y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Pt1 0.907928(9) 0.42129(3) 0.148343(14) 0.04997(23) Uij Pt
C11 0.9561(4) 0.3673(13) 0.1276(8) 0.110(12) Uij C
C12 0.9434(3) 0.4563(14) 0.0981(4) 0.077(9) Uij C
C13 0.9604(4) 0.5500(15) 0.1126(7) 0.105(13) Uij C
C14 0.9873(6) 0.5586(18) 0.1495(9) 0.145(19) Uij C
C15 1.0023(4) 0.476(3) 0.1816(7) 0.152(23) Uij C
C16 0.9868(7) 0.379(3) 0.1741(11) 0.191(24) Uij C
B20 0.83024(23) 0.5039(8) 0.0884(4) 0.041(6) Uij B
N21 0.86894(18) 0.4523(5) 0.1829(3) 0.041(4) Uij n
N22 0.83817(17) 0.4946(5) 0.1508(3) 0.041(4) Uij n
C23 0.81710(22) 0.5086(7) 0.1830(4) 0.046(5) Uij C
C24 0.83453(25) 0.4763(7) 0.2346(4) 0.052(6) Uij C
C25 0.86684(24) 0.4407(6) 0.2344(4) 0.045(5) Uij C
C26 0.77945(23) 0.5521(7) 0.1604(4) 0.058(6) Uij C
C27 0.8955(3) 0.3974(7) 0.2792(4) 0.056(6) Uij C
N31 0.86784(20) 0.3477(6) 0.0809(3) 0.051(5) Uij n
N32 0.83568(18) 0.3983(5) 0.0636(3) 0.044(4) Uij n
C33 0.8130(3) 0.3381(7) 0.0258(4) 0.055(7) Uij C
C34 0.8296(3) 0.2469(8) 0.0179(4) 0.068(7) Uij C
C35 0.8639(3) 0.2549(8) 0.0530(4) 0.062(7) Uij C
C36 0.7758(3) 0.3717(9) -0.0021(4) 0.071(7) Uij C
C37 0.8909(4) 0.1736(8) 0.0628(4) 0.088(9) Uij C
N41 0.86604(17) 0.6748(5) 0.1088(3) 0.041(4) Uij n
N42 0.85573(16) 0.5881(5) 0.0754(3) 0.038(4) Uij n
C43 0.86519(22) 0.6072(7) 0.0294(3) 0.045(5) Uij C
C44 0.88269(22) 0.7056(7) 0.0358(4) 0.049(5) Uij C
C45 0.88256(22) 0.7458(7) 0.0854(4) 0.051(6) Uij C
C46 0.8580(3) 0.5334(8) -0.0175(4) 0.060(6) Uij C
C47 0.8964(3) 0.8466(9) 0.1130(5) 0.080(8) Uij C
B50 0.62467(19) 0.5664(6) 0.1129(3) 0.022(4) Uij B
C51 0.65606(16) 0.6338(5) 0.0984(3) 0.021(3) Uij C
C52 0.67082(16) 0.7268(6) 0.1249(3) 0.025(4) Uij C
C53 0.69723(18) 0.7822(6) 0.1099(3) 0.030(4) Uij C
C54 0.70847(17) 0.7484(6) 0.0672(3) 0.030(4) Uij C
C55 0.69376(18) 0.6586(6) 0.0391(3) 0.031(4) Uij C
C56 0.66838(17) 0.6022(5) 0.0540(3) 0.025(4) Uij C
C57 0.71256(24) 0.8791(7) 0.1435(4) 0.050(6) Uij C
C58 0.70564(23) 0.6228(8) -0.0087(4) 0.050(6) Uij C
C61 0.62202(15) 0.5883(5) 0.1751(3) 0.020(3) Uij C
C62 0.59001(16) 0.5834(5) 0.1873(3) 0.024(4) Uij C
C63 0.58804(18) 0.5955(6) 0.2402(3) 0.030(4) Uij C
C64 0.61793(19) 0.6127(6) 0.2843(3) 0.034(5) Uij C
C65 0.64998(18) 0.6167(6) 0.2739(3) 0.030(4) Uij C
C66 0.65202(17) 0.6030(5) 0.2208(3) 0.026(4) Uij C
C67 0.55269(22) 0.5909(9) 0.2512(4) 0.046(6) Uij C
C68 0.68237(20) 0.6380(8) 0.3206(3) 0.046(5) Uij C
C71 0.63242(16) 0.4383(5) 0.1112(3) 0.020(3) Uij C
C72 0.66681(17) 0.3996(5) 0.1277(3) 0.028(4) Uij C
C73 0.67442(17) 0.2914(6) 0.1317(3) 0.027(4) Uij C
C74 0.64770(19) 0.2183(6) 0.1188(3) 0.035(4) Uij C
C75 0.61361(17) 0.2530(6) 0.1029(3) 0.030(4) Uij C
C76 0.60590(16) 0.3622(5) 0.1001(3) 0.023(4) Uij C
C77 0.71253(23) 0.2543(8) 0.1509(5) 0.054(6) Uij C
C78 0.58415(23) 0.1743(7) 0.0859(4) 0.048(5) Uij C
C81 0.58839(16) 0.6057(5) 0.0662(3) 0.019(3) Uij C
C82 0.57103(17) 0.5509(5) 0.0172(3) 0.024(4) Uij C
C83 0.54096(17) 0.5936(6) -0.0209(3) 0.029(4) Uij C
C84 0.52790(17) 0.6907(6) -0.0132(3) 0.031(4) Uij C
C85 0.54497(16) 0.7475(6) 0.0341(3) 0.027(4) Uij C
C86 0.57437(16) 0.7047(5) 0.0724(3) 0.022(4) Uij C
C87 0.52223(23) 0.5303(8) -0.0718(4) 0.049(6) Uij C
C88 0.53204(23) 0.8543(7) 0.0433(4) 0.047(5) Uij C
F51 0.68762(14) 0.9486(4) 0.14648(22) 0.059(3) Uij F
F52 0.73081(15) 0.8577(5) 0.19503(23) 0.076(4) Uij F
F53 0.73388(15) 0.9329(4) 0.12038(25) 0.074(4) Uij F
F54 0.74006(15) 0.6079(5) 0.00523(25) 0.083(4) Uij F
F55 0.70082(16) 0.6957(5) -0.04777(22) 0.088(4) Uij F
F56 0.69049(23) 0.5365(6) -0.0322(3) 0.143(7) Uij F
F61 0.5265(5) 0.568(3) 0.2106(8) 0.079(18) Uij F
F62 0.5441(6) 0.6883(17) 0.2674(14) 0.081(15) Uij F
F63 0.5530(8) 0.531(3) 0.2925(12) 0.096(22) Uij F
F61a 0.5328(9) 0.660(4) 0.2272(23) 0.18(4) Uij F
F62a 0.5533(7) 0.590(4) 0.2999(9) 0.12(3) Uij F
F63a 0.5357(9) 0.505(3) 0.2292(20) 0.15(3) Uij F
F64 0.68199(16) 0.5891(6) 0.36642(23) 0.102(5) Uij F
F65 0.68686(17) 0.7368(5) 0.3328(3) 0.126(5) Uij F
F66 0.71109(13) 0.6030(6) 0.31191(23) 0.091(5) Uij F
F71 0.7165(5) 0.1584(16) 0.155(3) 0.19(4) Uij F
F72 0.7298(5) 0.293(3) 0.1165(6) 0.088(22) Uij F
F73 0.7298(4) 0.3052(21) 0.1941(8) 0.068(10) Uij F
F71a 0.7172(6) 0.1744(19) 0.1240(7) 0.069(13) Uij F
F72a 0.7340(5) 0.3197(17) 0.144(3) 0.21(4) Uij F
F73a 0.7211(7) 0.220(4) 0.2016(8) 0.136(21) Uij F
F74 0.59316(14) 0.0806(4) 0.1103(3) 0.079(4) Uij F
F75 0.55542(12) 0.2048(4) 0.09807(23) 0.062(3) Uij F
F76 0.57418(14) 0.1553(5) 0.03160(22) 0.076(4) Uij F
F81 0.5207(6) 0.4178(11) -0.0563(6) 0.089(11) Uij F
F82 0.5360(6) 0.525(3) -0.1086(8) 0.106(19) Uij F
F83 0.4889(6) 0.545(3) -0.0916(11) 0.093(16) Uij F
F81a 0.5410(5) 0.4628(16) -0.0847(7) 0.073(11) Uij F
F82a 0.5154(5) 0.6016(10) -0.1172(4) 0.065(9) Uij F
F83a 0.4914(5) 0.5055(24) -0.0733(9) 0.082(19) Uij F
F84 0.49931(16) 0.8660(6) 0.0263(4) 0.164(7) Uij F
F85 0.5441(3) 0.9274(5) 0.0183(4) 0.146(9) Uij F
F86 0.54244(18) 0.8891(5) 0.0927(3) 0.095(5) Uij F
C91 0.4312(9) 0.260(3) 0.2629(13) 0.32(4) Uij C
C92 0.4002(4) 0.2095(10) 0.2541(4) 0.080(9) Uij C
O93 0.3758(3) 0.2385(7) 0.2179(4) 0.106(7) Uij O
C94 0.3506(5) 0.2963(10) 0.2377(7) 0.123(13) Uij C
C95 0.32389(24) 0.3241(7) 0.1947(4) 0.048(6) Uij C
H1 0.937 0.484 0.187 0.0617 Uiso H
H11 0.952 0.297 0.112 0.1319 Uiso H
H12 0.930 0.446 0.061 0.0896 Uiso H
H13 0.950 0.609 0.090 0.1173 Uiso H
H14 0.997 0.629 0.158 0.1597 Uiso H
H15 1.024 0.488 0.210 0.1622 Uiso H
H16 0.998 0.325 0.200 0.2166 Uiso H
H20 0.806 0.527 0.072 0.0502 Uiso H
H24 0.826 0.478 0.266 0.0655 Uiso H
H26a 0.769 0.556 0.189 0.0702 Uiso H
H26b 0.780 0.622 0.145 0.0702 Uiso H
H26c 0.766 0.505 0.132 0.0702 Uiso H
H27a 0.889 0.396 0.313 0.0662 Uiso H
H27b 0.900 0.327 0.270 0.0662 Uiso H
H27c 0.916 0.441 0.284 0.0662 Uiso H
H34 0.819 0.189 -0.006 0.0784 Uiso H
H36a 0.764 0.319 -0.028 0.0791 Uiso H
H36b 0.764 0.382 0.025 0.0791 Uiso H
H36c 0.776 0.437 -0.021 0.0791 Uiso H
H37a 0.883 0.114 0.039 0.1044 Uiso H
H37b 0.911 0.204 0.056 0.1044 Uiso H
H37c 0.897 0.150 0.100 0.1044 Uiso H
H41 0.862 0.684 0.144 0.0518 Uiso H
H44 0.893 0.738 0.010 0.0628 Uiso H
H46a 0.867 0.562 -0.045 0.0727 Uiso H
H46b 0.869 0.466 -0.005 0.0727 Uiso H
H46c 0.833 0.524 -0.032 0.0727 Uiso H
H47a 0.907 0.886 0.090 0.0926 Uiso H
H47b 0.877 0.887 0.119 0.0926 Uiso H
H47c 0.914 0.832 0.148 0.0926 Uiso H
H52 0.663 0.754 0.154 0.0353 Uiso H
H54 0.726 0.787 0.057 0.0424 Uiso H
H56 0.659 0.540 0.033 0.0347 Uiso H
H62 0.569 0.572 0.158 0.0335 Uiso H
H64 0.616 0.622 0.321 0.0434 Uiso H
H66 0.675 0.603 0.215 0.0363 Uiso H
H72 0.686 0.449 0.137 0.0369 Uiso H
H74 0.653 0.144 0.121 0.0437 Uiso H
H76 0.582 0.385 0.090 0.0325 Uiso H
H82 0.580 0.483 0.010 0.0351 Uiso H
H84 0.507 0.720 -0.040 0.0400 Uiso H
H86 0.585 0.745 0.105 0.0325 Uiso H
H91a 0.449 0.228 0.293 0.3086 Uiso H
H91b 0.438 0.257 0.230 0.3086 Uiso H
H91c 0.428 0.333 0.272 0.3086 Uiso H
H92a 0.394 0.213 0.288 0.0831 Uiso H
H92b 0.404 0.137 0.246 0.0831 Uiso H
H94a 0.361 0.358 0.258 0.1510 Uiso H
H94b 0.342 0.251 0.261 0.1510 Uiso H
H95a 0.307 0.362 0.207 0.0585 Uiso H
H95b 0.333 0.369 0.172 0.0585 Uiso H
H95c 0.313 0.263 0.174 0.0585 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt -1.703 8.391 'International Tables Vol. IV Table 2.2B'
C 0.003 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
B 0.001 0.001 'International Tables Vol. IV Table 2.2B'
F 0.017 0.010 'International Tables Vol. IV Table 2.2B'
N 0.006 0.003 'International Tables Vol. IV Table 2.2B'
O 0.011 0.006 'International Tables Vol. IV Table 2.2B'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(11) Pt(1) C(12) 35.5(6)
C(11) Pt(1) N(21) 167.3(5)
C(11) Pt(1) N(31) 99.3(5)
C(12) Pt(1) N(21) 155.6(4)
C(12) Pt(1) N(31) 94.2(4)
N(21) Pt(1) N(31) 87.1(3)
Pt(1) C(11) C(12) 71.2(7)
Pt(1) C(11) C(16) 110.5(11)
C(12) C(11) C(16) 116.9(17)
Pt(1) C(12) C(11) 73.3(7)
Pt(1) C(12) C(13) 111.5(9)
C(11) C(12) C(13) 119.7(14)
C(12) C(13) C(14) 123.2(18)
C(13) C(14) C(15) 122.1(21)
C(14) C(15) C(16) 120.7(17)
C(11) C(16) C(15) 117.0(17)
N(22) B(20) N(32) 110.7(7)
N(22) B(20) N(42) 109.0(7)
N(32) B(20) N(42) 108.9(7)
Pt(1) N(21) N(22) 118.7(5)
Pt(1) N(21) C(25) 132.6(6)
N(22) N(21) C(25) 108.7(6)
B(20) N(22) N(21) 121.6(6)
B(20) N(22) C(23) 130.4(7)
N(21) N(22) C(23) 107.3(7)
N(22) C(23) C(24) 108.6(8)
N(22) C(23) C(26) 122.2(8)
C(24) C(23) C(26) 129.2(8)
C(23) C(24) C(25) 108.0(7)
N(21) C(25) C(24) 107.4(8)
N(21) C(25) C(27) 122.8(8)
C(24) C(25) C(27) 129.8(8)
Pt(1) N(31) N(32) 116.6(5)
Pt(1) N(31) C(35) 136.6(7)
N(32) N(31) C(35) 106.4(8)
B(20) N(32) N(31) 120.5(7)
B(20) N(32) C(33) 130.2(7)
N(31) N(32) C(33) 109.2(7)
N(32) C(33) C(34) 109.1(9)
N(32) C(33) C(36) 122.5(8)
C(34) C(33) C(36) 128.3(9)
C(33) C(34) C(35) 105.7(9)
N(31) C(35) C(34) 109.5(8)
N(31) C(35) C(37) 123.9(10)
C(34) C(35) C(37) 126.4(10)
N(42) N(41) C(45) 110.4(6)
B(20) N(42) N(41) 120.0(6)
B(20) N(42) C(43) 131.8(7)
N(41) N(42) C(43) 106.7(6)
N(42) C(43) C(44) 108.2(7)
N(42) C(43) C(46) 123.5(8)
C(44) C(43) C(46) 128.3(8)
C(43) C(44) C(45) 107.2(7)
N(41) C(45) C(44) 107.5(8)
N(41) C(45) C(47) 121.5(8)
C(44) C(45) C(47) 131.1(8)
C(51) B(50) C(61) 113.7(6)
C(51) B(50) C(71) 110.0(5)
C(51) B(50) C(81) 104.1(5)
C(61) B(50) C(71) 104.9(5)
C(61) B(50) C(81) 110.5(5)
C(71) B(50) C(81) 113.9(5)
B(50) C(51) C(52) 124.5(6)
B(50) C(51) C(56) 120.1(6)
C(52) C(51) C(56) 115.3(6)
C(51) C(52) C(53) 121.9(6)
C(52) C(53) C(54) 120.7(7)
C(52) C(53) C(57) 117.2(6)
C(54) C(53) C(57) 122.1(6)
C(53) C(54) C(55) 118.9(6)
C(54) C(55) C(56) 121.0(6)
C(54) C(55) C(58) 118.8(6)
C(56) C(55) C(58) 120.2(7)
C(51) C(56) C(55) 122.0(6)
C(53) C(57) F(51) 112.3(7)
C(53) C(57) F(52) 113.9(7)
C(53) C(57) F(53) 111.1(7)
F(51) C(57) F(52) 105.8(7)
F(51) C(57) F(53) 105.6(7)
F(52) C(57) F(53) 107.7(7)
C(55) C(58) F(54) 112.1(7)
C(55) C(58) F(55) 112.9(8)
C(55) C(58) F(56) 114.1(7)
F(54) C(58) F(55) 101.9(7)
F(54) C(58) F(56) 107.8(8)
F(55) C(58) F(56) 107.1(8)
B(50) C(61) C(62) 122.1(5)
B(50) C(61) C(66) 122.5(5)
C(62) C(61) C(66) 115.1(6)
C(61) C(62) C(63) 122.1(6)
C(62) C(63) C(64) 121.4(6)
C(62) C(63) C(67) 120.1(6)
C(64) C(63) C(67) 118.5(6)
C(63) C(64) C(65) 118.1(6)
C(64) C(65) C(66) 120.5(6)
C(64) C(65) C(68) 118.9(6)
C(66) C(65) C(68) 120.6(6)
C(61) C(66) C(65) 122.7(6)
C(63) C(67) F(61) 116.3(10)
C(63) C(67) F(62) 110.4(10)
C(63) C(67) F(63) 113.0(15)
C(63) C(67) F(61a) 112.5(12)
C(63) C(67) F(62a) 116.4(14)
C(63) C(67) F(63a) 109.9(13)
F(61) C(67) F(62) 103.4(22)
F(61) C(67) F(63) 109.9(23)
F(61) C(67) F(61a) 59(4)
F(61) C(67) F(62a) 125.8(17)
F(61) C(67) F(63a) 43(3)
F(62) C(67) F(63) 102.5(23)
F(62) C(67) F(61a) 47(4)
F(62) C(67) F(62a) 68(3)
F(62) C(67) F(63a) 136.7(18)
F(63) C(67) F(61a) 132.4(19)
F(63) C(67) F(62a) 34(3)
F(63) C(67) F(63a) 75(3)
F(61a) C(67) F(62a) 109(3)
F(61a) C(67) F(63a) 101(4)
F(62a) C(67) F(63a) 105(3)
C(65) C(68) F(64) 112.5(7)
C(65) C(68) F(65) 113.1(7)
C(65) C(68) F(66) 113.4(7)
F(64) C(68) F(65) 106.0(8)
F(64) C(68) F(66) 103.5(8)
F(65) C(68) F(66) 107.7(8)
B(50) C(71) C(72) 120.6(6)
B(50) C(71) C(76) 123.0(5)
C(72) C(71) C(76) 115.9(6)
C(71) C(72) C(73) 122.4(6)
C(72) C(73) C(74) 120.3(6)
C(72) C(73) C(77) 119.9(7)
C(74) C(73) C(77) 119.8(7)
C(73) C(74) C(75) 119.0(7)
C(74) C(75) C(76) 120.7(6)
C(74) C(75) C(78) 119.7(7)
C(76) C(75) C(78) 119.6(6)
C(71) C(76) C(75) 121.6(6)
C(73) C(77) F(71) 115.0(12)
C(73) C(77) F(72) 109.4(12)
C(73) C(77) F(73) 110.5(10)
C(73) C(77) F(71a) 111.4(12)
C(73) C(77) F(72a) 114.4(13)
C(73) C(77) F(73a) 111.1(12)
F(71) C(77) F(72) 109(3)
F(71) C(77) F(73) 113(3)
F(71) C(77) F(71a) 38(3)
F(71) C(77) F(72a) 126.7(20)
F(71) C(77) F(73a) 66(4)
F(72) C(77) F(73) 97.5(18)
F(72) C(77) F(71a) 75.5(19)
F(72) C(77) F(72a) 33(4)
F(72) C(77) F(73a) 136.4(19)
F(73) C(77) F(71a) 137.5(13)
F(73) C(77) F(72a) 64(4)
F(73) C(77) F(73a) 53(3)
F(71a) C(77) F(72a) 103(3)
F(71a) C(77) F(73a) 103.7(23)
F(72a) C(77) F(73a) 111(4)
C(75) C(78) F(74) 112.0(7)
C(75) C(78) F(75) 113.2(7)
C(75) C(78) F(76) 112.4(7)
F(74) C(78) F(75) 106.2(7)
F(74) C(78) F(76) 106.1(7)
F(75) C(78) F(76) 106.4(7)
B(50) C(81) C(82) 125.6(6)
B(50) C(81) C(86) 118.7(6)
C(82) C(81) C(86) 115.5(6)
C(81) C(82) C(83) 121.0(6)
C(82) C(83) C(84) 121.8(6)
C(82) C(83) C(87) 119.3(7)
C(84) C(83) C(87) 118.9(7)
C(83) C(84) C(85) 118.5(6)
C(84) C(85) C(86) 119.9(6)
C(84) C(85) C(88) 120.0(6)
C(86) C(85) C(88) 120.1(7)
C(81) C(86) C(85) 123.3(6)
C(83) C(87) F(81) 109.1(8)
C(83) C(87) F(82) 117.8(10)
C(83) C(87) F(83) 116.4(14)
C(83) C(87) F(81a) 114.1(10)
C(83) C(87) F(82a) 106.7(8)
C(83) C(87) F(83a) 112.6(13)
F(81) C(87) F(82) 102.6(20)
F(81) C(87) F(83) 97.3(17)
F(81) C(87) F(81a) 59.3(16)
F(81) C(87) F(82a) 143.9(10)
F(81) C(87) F(83a) 69.6(17)
F(82) C(87) F(83) 110.6(18)
F(82) C(87) F(81a) 46.8(22)
F(82) C(87) F(82a) 55.2(20)
F(82) C(87) F(83a) 128.4(15)
F(83) C(87) F(81a) 129.1(17)
F(83) C(87) F(82a) 70.3(16)
F(83) C(87) F(83a) 30.7(19)
F(81a) C(87) F(82a) 101.6(15)
F(81a) C(87) F(83a) 118.8(19)
F(82a) C(87) F(83a) 100.7(15)
C(85) C(88) F(84) 115.2(8)
C(85) C(88) F(85) 111.9(8)
C(85) C(88) F(86) 116.1(7)
F(84) C(88) F(85) 104.4(9)
F(84) C(88) F(86) 107.2(8)
F(85) C(88) F(86) 100.4(8)
C(57) F(51) F(52) 36.8(5)
C(57) F(51) F(53) 37.3(4)
F(52) F(51) F(53) 60.7(3)
C(57) F(52) F(51) 37.4(5)
C(57) F(52) F(53) 36.6(4)
F(51) F(52) F(53) 60.0(3)
C(57) F(53) F(51) 37.1(5)
C(57) F(53) F(52) 35.8(5)
F(51) F(53) F(52) 59.3(3)
C(58) F(54) F(55) 39.1(5)
C(58) F(54) F(56) 35.7(5)
F(55) F(54) F(56) 60.7(4)
C(58) F(55) F(54) 39.0(4)
C(58) F(55) F(56) 36.1(5)
F(54) F(55) F(56) 61.1(4)
C(58) F(56) F(54) 36.4(5)
C(58) F(56) F(55) 36.9(5)
F(54) F(56) F(55) 58.2(3)
C(67) F(61) F(62) 40.2(13)
C(67) F(61) F(63) 35.5(13)
C(67) F(61) F(61a) 58.1(21)
C(67) F(61) F(63a) 71.4(25)
F(62) F(61) F(63) 59.9(15)
F(62) F(61) F(61a) 23.0(22)
F(62) F(61) F(63a) 105(3)
F(63) F(61) F(61a) 82.8(23)
F(63) F(61) F(63a) 46(3)
F(61a) F(61) F(63a) 127(3)
C(67) F(62) F(61) 36.5(11)
C(67) F(62) F(63) 37.3(12)
C(67) F(62) F(61a) 58.3(20)
C(67) F(62) F(62a) 51.2(17)
F(61) F(62) F(63) 60.5(14)
F(61) F(62) F(61a) 27.3(24)
F(61) F(62) F(62a) 75.6(18)
F(63) F(62) F(61a) 87(3)
F(63) F(62) F(62a) 15.3(17)
F(61a) F(62) F(62a) 102(3)
C(67) F(63) F(61) 34.7(13)
C(67) F(63) F(62) 40.2(13)
C(67) F(63) F(62a) 68(3)
C(67) F(63) F(63a) 53.2(19)
F(61) F(63) F(62) 59.6(15)
F(61) F(63) F(62a) 90(3)
F(61) F(63) F(63a) 25.5(20)
F(62) F(63) F(62a) 30.9(24)
F(62) F(63) F(63a) 84.8(21)
F(62a) F(63) F(63a) 115(3)
C(67) F(61a) F(61) 62(3)
C(67) F(61a) F(62) 74(3)
C(67) F(61a) F(62a) 35.7(18)
C(67) F(61a) F(63a) 41.0(24)
F(61) F(61a) F(62) 129(3)
F(61) F(61a) F(62a) 83.5(23)
F(61) F(61a) F(63a) 22.4(19)
F(62) F(61a) F(62a) 46.3(24)
F(62) F(61a) F(63a) 108(3)
F(62a) F(61a) F(63a) 61.9(22)
C(67) F(62a) F(62) 60.0(19)
C(67) F(62a) F(63) 76(3)
C(67) F(62a) F(61a) 35.0(18)
C(67) F(62a) F(63a) 38.5(18)
F(62) F(62a) F(63) 133(3)
F(62) F(62a) F(61a) 30.9(23)
F(62) F(62a) F(63a) 89.2(21)
F(63) F(62a) F(61a) 103(3)
F(63) F(62a) F(63a) 44(3)
F(61a) F(62a) F(63a) 58(3)
C(67) F(63a) F(61) 65.6(24)
C(67) F(63a) F(63) 51.6(18)
C(67) F(63a) F(61a) 37.2(20)
C(67) F(63a) F(62a) 35.7(15)
F(61) F(63a) F(63) 108(3)
F(61) F(63a) F(61a) 29.7(24)
F(61) F(63a) F(62a) 88(3)
F(63) F(63a) F(61a) 79.5(24)
F(63) F(63a) F(62a) 19.6(18)
F(61a) F(63a) F(62a) 59.8(23)
C(68) F(64) F(65) 36.4(5)
C(68) F(64) F(66) 37.9(5)
F(65) F(64) F(66) 60.5(4)
C(68) F(65) F(64) 37.7(5)
C(68) F(65) F(66) 36.5(5)
F(64) F(65) F(66) 59.3(3)
C(68) F(66) F(64) 38.6(5)
C(68) F(66) F(65) 35.8(5)
F(64) F(66) F(65) 60.2(4)
C(77) F(71) F(72) 37.2(17)
C(77) F(71) F(73) 34.2(16)
C(77) F(71) F(71a) 73(3)
C(77) F(71) F(72a) 26.8(11)
C(77) F(71) F(73a) 59(3)
F(72) F(71) F(73) 56.3(11)
F(72) F(71) F(71a) 43.1(20)
F(72) F(71) F(72a) 20.0(21)
F(72) F(71) F(73a) 87.5(23)
F(73) F(71) F(71a) 99.3(24)
F(73) F(71) F(72a) 36.5(22)
F(73) F(71) F(73a) 31.2(22)
F(71a) F(71) F(72a) 63(3)
F(71a) F(71) F(73a) 130(3)
F(72a) F(71) F(73a) 67(3)
C(77) F(72) F(71) 33.1(16)
C(77) F(72) F(73) 39.9(9)
C(77) F(72) F(71a) 49.6(13)
C(77) F(72) F(72a) 64.7(25)
F(71) F(72) F(73) 61.5(19)
F(71) F(72) F(71a) 20.7(18)
F(71) F(72) F(72a) 86(3)
F(73) F(72) F(71a) 82.1(14)
F(73) F(72) F(72a) 25(3)
F(71a) F(72) F(72a) 107(3)
C(77) F(73) F(71) 32.4(15)
C(77) F(73) F(72) 42.6(12)
C(77) F(73) F(72a) 56.0(17)
C(77) F(73) F(73a) 64.4(17)
F(71) F(73) F(72) 62.2(20)
F(71) F(73) F(72a) 76.0(23)
F(71) F(73) F(73a) 38.1(21)
F(72) F(73) F(72a) 14.1(17)
F(72) F(73) F(73a) 100.3(18)
F(72a) F(73) F(73a) 114.1(22)
C(77) F(71a) F(71) 67.8(22)
C(77) F(71a) F(72) 54.8(12)
C(77) F(71a) F(72a) 37.7(18)
C(77) F(71a) F(73a) 38.9(14)
F(71) F(71a) F(72) 116(3)
F(71) F(71a) F(72a) 94(3)
F(71) F(71a) F(73a) 31(3)
F(72) F(71a) F(72a) 21.4(22)
F(72) F(71a) F(73a) 85.1(18)
F(72a) F(71a) F(73a) 63(3)
C(77) F(72a) F(71) 26.5(10)
C(77) F(72a) F(72) 81(3)
C(77) F(72a) F(73) 59(3)
C(77) F(72a) F(71a) 38.6(14)
C(77) F(72a) F(73a) 35.2(22)
F(71) F(72a) F(72) 73(3)
F(71) F(72a) F(73) 67.5(23)
F(71) F(72a) F(71a) 22.1(19)
F(71) F(72a) F(73a) 37.4(22)
F(72) F(72a) F(73) 139(3)
F(72) F(72a) F(71a) 51(3)
F(72) F(72a) F(73a) 110(3)
F(73) F(72a) F(71a) 89.5(18)
F(73) F(72a) F(73a) 30.1(18)
F(71a) F(72a) F(73a) 59.4(16)
C(77) F(73a) F(71) 54.0(19)
C(77) F(73a) F(73) 62.4(20)
C(77) F(73a) F(71a) 37.4(12)
C(77) F(73a) F(72a) 33.1(19)
F(71) F(73a) F(73) 110(3)
F(71) F(73a) F(71a) 18.3(19)
F(71) F(73a) F(72a) 74(3)
F(73) F(73a) F(71a) 92.6(17)
F(73) F(73a) F(72a) 35.8(20)
F(71a) F(73a) F(72a) 56.9(19)
C(78) F(74) F(75) 36.8(5)
C(78) F(74) F(76) 37.1(5)
F(75) F(74) F(76) 60.1(3)
C(78) F(75) F(74) 37.0(4)
C(78) F(75) F(76) 37.0(4)
F(74) F(75) F(76) 60.2(3)
C(78) F(76) F(74) 36.8(4)
C(78) F(76) F(75) 36.6(4)
F(74) F(76) F(75) 59.7(3)
C(87) F(81) F(82) 34.3(9)
C(87) F(81) F(83) 37.8(9)
C(87) F(81) F(81a) 51.5(9)
C(87) F(81) F(83a) 48.5(10)
F(82) F(81) F(83) 58.9(12)
F(82) F(81) F(81a) 21.2(11)
F(82) F(81) F(83a) 72.8(13)
F(83) F(81) F(81a) 80.1(12)
F(83) F(81) F(83a) 14.0(10)
F(81a) F(81) F(83a) 93.9(13)
C(87) F(82) F(81) 43.1(12)
C(87) F(82) F(83) 35.7(11)
C(87) F(82) F(81a) 67.5(16)
C(87) F(82) F(82a) 70.8(16)
F(81) F(82) F(83) 59.7(11)
F(81) F(82) F(81a) 30.1(14)
F(81) F(82) F(82a) 108.1(13)
F(83) F(82) F(81a) 89.8(17)
F(83) F(82) F(82a) 49.3(13)
F(81a) F(82) F(82a) 137.3(19)
C(87) F(83) F(81) 44.9(11)
C(87) F(83) F(82) 33.7(10)
C(87) F(83) F(82a) 59.1(12)
C(87) F(83) F(83a) 72(3)
F(81) F(83) F(82) 61.4(14)
F(81) F(83) F(82a) 97.6(14)
F(81) F(83) F(83a) 34(3)
F(82) F(83) F(82a) 36.9(13)
F(82) F(83) F(83a) 95(3)
F(82a) F(83) F(83a) 130(3)
C(87) F(81a) F(81) 69.2(14)
C(87) F(81a) F(82) 65.6(15)
C(87) F(81a) F(82a) 42.5(9)
C(87) F(81a) F(83a) 30.8(11)
F(81) F(81a) F(82) 128.7(20)
F(81) F(81a) F(82a) 105.5(13)
F(81) F(81a) F(83a) 46.9(12)
F(82) F(81a) F(82a) 24.0(14)
F(82) F(81a) F(83a) 81.9(16)
F(82a) F(81a) F(83a) 58.7(10)
C(87) F(82a) F(82) 53.9(10)
C(87) F(82a) F(83) 50.6(11)
C(87) F(82a) F(81a) 35.9(8)
C(87) F(82a) F(83a) 36.6(8)
F(82) F(82a) F(83) 93.8(15)
F(82) F(82a) F(81a) 18.7(11)
F(82) F(82a) F(83a) 80.5(13)
F(83) F(82a) F(81a) 76.3(13)
F(83) F(82a) F(83a) 14.4(12)
F(81a) F(82a) F(83a) 62.5(11)
C(87) F(83a) F(81) 61.9(14)
C(87) F(83a) F(83) 77(3)
C(87) F(83a) F(81a) 30.4(10)
C(87) F(83a) F(82a) 42.7(10)
F(81) F(83a) F(83) 131(3)
F(81) F(83a) F(81a) 39.2(11)
F(81) F(83a) F(82a) 97.9(13)
F(83) F(83a) F(81a) 92(3)
F(83) F(83a) F(82a) 35.3(24)
F(81a) F(83a) F(82a) 58.8(10)
C(88) F(84) F(85) 38.5(6)
C(88) F(84) F(86) 36.8(5)
F(85) F(84) F(86) 58.4(4)
C(88) F(85) F(84) 37.2(5)
C(88) F(85) F(86) 39.6(5)
F(84) F(85) F(86) 61.5(4)
C(88) F(86) F(84) 35.9(5)
C(88) F(86) F(85) 40.0(5)
F(84) F(86) F(85) 60.1(5)
C(91) C(92) O(93) 118.6(14)
C(92) O(93) C(94) 112.1(12)
O(93) C(94) C(95) 108.3(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt(1) C(11) 2.241(11)
Pt(1) C(12) 2.214(11)
Pt(1) N(21) 2.037(6)
Pt(1) N(31) 2.171(8)
C(11) C(12) 1.360(24)
C(11) C(16) 1.43(4)
C(12) C(13) 1.35(3)
C(13) C(14) 1.20(3)
C(14) C(15) 1.35(4)
C(15) C(16) 1.35(5)
B(20) N(22) 1.529(11)
B(20) N(32) 1.516(12)
B(20) N(42) 1.570(11)
N(21) N(22) 1.361(10)
N(21) C(25) 1.346(10)
N(22) C(23) 1.348(10)
C(23) C(24) 1.351(14)
C(23) C(26) 1.537(13)
C(24) C(25) 1.362(13)
C(25) C(27) 1.455(13)
N(31) N(32) 1.379(10)
N(31) C(35) 1.354(12)
N(32) C(33) 1.342(12)
C(33) C(34) 1.370(14)
C(33) C(36) 1.496(15)
C(34) C(35) 1.395(17)
C(35) C(37) 1.448(14)
N(41) N(42) 1.371(9)
N(41) C(45) 1.350(10)
N(42) C(43) 1.353(10)
C(43) C(44) 1.408(13)
C(43) C(46) 1.473(13)
C(44) C(45) 1.363(13)
C(45) C(47) 1.476(15)
B(50) C(51) 1.641(10)
B(50) C(61) 1.640(10)
B(50) C(71) 1.647(10)
B(50) C(81) 1.649(10)
C(51) C(52) 1.391(10)
C(51) C(56) 1.417(9)
C(52) C(53) 1.406(9)
C(53) C(54) 1.362(10)
C(53) C(57) 1.510(12)
C(54) C(55) 1.373(11)
C(55) C(56) 1.378(9)
C(55) C(58) 1.501(11)
C(57) F(51) 1.343(11)
C(57) F(52) 1.324(11)
C(57) F(53) 1.350(9)
C(58) F(54) 1.321(11)
C(58) F(55) 1.324(12)
C(58) F(56) 1.299(11)
C(61) C(62) 1.400(8)
C(61) C(66) 1.409(9)
C(62) C(63) 1.381(9)
C(63) C(64) 1.386(10)
C(63) C(67) 1.515(10)
C(64) C(65) 1.378(10)
C(65) C(66) 1.388(10)
C(65) C(68) 1.493(10)
C(67) F(61) 1.263(20)
C(67) F(62) 1.371(20)
C(67) F(63) 1.288(23)
C(67) F(61a) 1.21(3)
C(67) F(62a) 1.233(24)
C(67) F(63a) 1.31(3)
C(68) F(64) 1.324(11)
C(68) F(65) 1.283(12)
C(68) F(66) 1.304(10)
C(71) C(72) 1.394(9)
C(71) C(76) 1.391(9)
C(72) C(73) 1.394(10)
C(73) C(74) 1.371(10)
C(73) C(77) 1.521(10)
C(74) C(75) 1.367(10)
C(75) C(76) 1.406(10)
C(75) C(78) 1.498(11)
C(77) F(71) 1.221(22)
C(77) F(72) 1.353(23)
C(77) F(73) 1.282(19)
C(77) F(71a) 1.262(19)
C(77) F(72a) 1.236(22)
C(77) F(73a) 1.304(22)
C(78) F(74) 1.332(10)
C(78) F(75) 1.327(11)
C(78) F(76) 1.341(11)
C(81) C(82) 1.412(9)
C(81) C(86) 1.396(9)
C(82) C(83) 1.402(10)
C(83) C(84) 1.367(11)
C(83) C(87) 1.514(11)
C(84) C(85) 1.391(10)
C(85) C(86) 1.389(9)
C(85) C(88) 1.483(11)
C(87) F(81) 1.478(17)
C(87) F(82) 1.220(17)
C(87) F(83) 1.28(3)
C(87) F(81a) 1.238(17)
C(87) F(82a) 1.426(15)
C(87) F(83a) 1.254(21)
C(88) F(84) 1.252(10)
C(88) F(85) 1.290(12)
C(88) F(86) 1.279(12)
F(51) F(52) 2.127(8)
F(51) F(53) 2.144(7)
F(52) F(53) 2.159(8)
F(54) F(55) 2.055(9)
F(54) F(56) 2.118(10)
F(55) F(56) 2.110(10)
F(61) F(62) 2.07(3)
F(61) F(63) 2.09(3)
F(61) F(61a) 1.23(8)
F(61) F(63a) 0.95(7)
F(62) F(63) 2.07(4)
F(62) F(61a) 1.05(8)
F(62) F(62a) 1.48(6)
F(63) F(62a) 0.76(6)
F(63) F(63a) 1.59(6)
F(61a) F(62a) 1.99(5)
F(61a) F(63a) 1.96(7)
F(62a) F(63a) 2.03(5)
F(64) F(65) 2.081(10)
F(64) F(66) 2.063(9)
F(65) F(66) 2.089(10)
F(71) F(72) 2.11(5)
F(71) F(73) 2.09(4)
F(71) F(71a) 0.83(7)
F(71) F(72a) 2.20(3)
F(71) F(73a) 1.38(7)
F(72) F(73) 1.98(3)
F(72) F(71a) 1.60(4)
F(72) F(72a) 0.75(8)
F(73) F(72a) 1.35(8)
F(73) F(73a) 1.16(6)
F(71a) F(72a) 1.96(4)
F(71a) F(73a) 2.02(3)
F(72a) F(73a) 2.10(6)
F(74) F(75) 2.127(8)
F(74) F(76) 2.136(8)
F(75) F(76) 2.136(8)
F(81) F(82) 2.11(3)
F(81) F(83) 2.08(3)
F(81) F(81a) 1.36(3)
F(81) F(83a) 1.57(4)
F(82) F(83) 2.06(3)
F(82) F(81a) 0.98(4)
F(82) F(82a) 1.24(4)
F(83) F(82a) 1.57(3)
F(83) F(83a) 0.67(4)
F(81a) F(82a) 2.067(23)
F(81a) F(83a) 2.14(3)
F(82a) F(83a) 2.07(3)
F(84) F(85) 2.009(13)
F(84) F(86) 2.038(10)
F(85) F(86) 1.974(11)
C(91) C(92) 1.35(4)
C(92) O(93) 1.178(18)
O(93) C(94) 1.447(15)
C(94) C(95) 1.327(22)
