#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:40:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178910 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/39/4113917.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_4113917
loop_
_publ_author_name
'J. Christopher Thomas'
'Jonas C. Peters'
_publ_section_title
;
 Zwitterionic and Cationic Bis(phosphine) Platinum(II) Complexes:
 Structural, Electronic, and Mechanistic Comparisons Relevant to Ligand
 Exchange and Benzene C-H Activation Processes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8870
_journal_page_last               8888
_journal_paper_doi               10.1021/ja0296071
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C57 H37 B F15 P3 Pt, C6 H6'
_chemical_formula_sum            'C63 H43 B F15 P3 Pt'
_chemical_formula_weight         1383.78
_chemical_name_common            '[Ph2BP2]Pt(Me)(P(C6F5)3)C6H6'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.85(3)
_cell_angle_beta                 103.38(3)
_cell_angle_gamma                92.92(3)
_cell_formula_units_Z            2
_cell_length_a                   11.096(2)
_cell_length_b                   12.329(3)
_cell_length_c                   20.719(4)
_cell_measurement_temperature    96(2)
_cell_volume                     2728.7(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      96(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54498
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       'Triangular prism'
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                9646
_reflns_number_total             11214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0296071si20021205_064127_6.cif
_cod_data_source_block           Ph2BP2PtMePC6F53C6H6
_cod_original_cell_volume        2728.7(9)
_cod_database_code               4113917
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pt Pt 0.850621(12) 0.661384(10) 0.727663(6) 0.01140(4) Uani 1 1 d .
P1 P 0.71354(8) 0.61247(7) 0.62253(4) 0.01275(18) Uani 1 1 d .
P2 P 0.67388(8) 0.69685(7) 0.76728(4) 0.01238(18) Uani 1 1 d .
P3 P 1.01124(8) 0.69596(7) 0.81946(4) 0.01192(18) Uani 1 1 d .
B B 0.5679(4) 0.8069(3) 0.64558(19) 0.0149(8) Uani 1 1 d .
C1 C 0.6599(3) 0.8936(3) 0.62247(16) 0.0148(7) Uani 1 1 d .
C2 C 0.7784(3) 0.9328(3) 0.65969(17) 0.0193(8) Uani 1 1 d .
H2 H 0.8052 0.9141 0.7026 0.023 Uiso 1 1 calc R
C3 C 0.8591(3) 0.9993(3) 0.63525(18) 0.0212(8) Uani 1 1 d .
H3 H 0.9378 1.0236 0.6617 0.025 Uiso 1 1 calc R
C4 C 0.8221(3) 1.0283(3) 0.57220(18) 0.0226(8) Uani 1 1 d .
H4 H 0.8757 1.0715 0.5554 0.027 Uiso 1 1 calc R
C5 C 0.7041(3) 0.9928(3) 0.53387(19) 0.0232(8) Uani 1 1 d .
H5 H 0.6776 1.0125 0.4912 0.028 Uiso 1 1 calc R
C6 C 0.6255(3) 0.9276(3) 0.55917(17) 0.0189(8) Uani 1 1 d .
H6 H 0.5462 0.9055 0.5328 0.023 Uiso 1 1 calc R
C7 C 0.4243(3) 0.8422(3) 0.62569(16) 0.0171(7) Uani 1 1 d .
C8 C 0.3973(4) 0.9477(3) 0.64738(18) 0.0254(9) Uani 1 1 d .
H8 H 0.4628 0.9983 0.6701 0.030 Uiso 1 1 calc R
C9 C 0.2775(4) 0.9807(4) 0.63673(19) 0.0330(10) Uani 1 1 d .
H9 H 0.2640 1.0519 0.6523 0.040 Uiso 1 1 calc R
C10 C 0.1785(4) 0.9076(4) 0.6030(2) 0.0339(10) Uani 1 1 d .
H10 H 0.0978 0.9289 0.5959 0.041 Uiso 1 1 calc R
C11 C 0.1999(4) 0.8033(4) 0.5800(2) 0.0333(10) Uani 1 1 d .
H11 H 0.1336 0.7536 0.5570 0.040 Uiso 1 1 calc R
C12 C 0.3208(3) 0.7716(3) 0.59102(19) 0.0236(8) Uani 1 1 d .
H12 H 0.3333 0.7005 0.5747 0.028 Uiso 1 1 calc R
C13 C 0.5729(3) 0.6823(3) 0.60602(16) 0.0134(7) Uani 1 1 d .
H13A H 0.5506 0.6871 0.5584 0.016 Uiso 1 1 calc R
H13B H 0.5078 0.6354 0.6152 0.016 Uiso 1 1 calc R
C14 C 0.6016(3) 0.8081(3) 0.72861(16) 0.0159(7) Uani 1 1 d .
H14A H 0.5245 0.8161 0.7426 0.019 Uiso 1 1 calc R
H14B H 0.6550 0.8743 0.7481 0.019 Uiso 1 1 calc R
C15 C 0.7835(3) 0.6215(3) 0.55089(16) 0.0165(7) Uani 1 1 d .
C16 C 0.8211(3) 0.7230(3) 0.53655(18) 0.0205(8) Uani 1 1 d .
H16 H 0.8121 0.7862 0.5638 0.025 Uiso 1 1 calc R
C17 C 0.8713(3) 0.7310(3) 0.48271(18) 0.0245(8) Uani 1 1 d .
H17 H 0.8948 0.7997 0.4733 0.029 Uiso 1 1 calc R
C18 C 0.8878(3) 0.6372(3) 0.44175(18) 0.0257(9) Uani 1 1 d .
H18 H 0.9228 0.6427 0.4055 0.031 Uiso 1 1 calc R
C19 C 0.8514(3) 0.5368(3) 0.45619(19) 0.0286(9) Uani 1 1 d .
H19 H 0.8619 0.4737 0.4293 0.034 Uiso 1 1 calc R
C20 C 0.7995(3) 0.5279(3) 0.50995(17) 0.0208(8) Uani 1 1 d .
H20 H 0.7750 0.4591 0.5189 0.025 Uiso 1 1 calc R
C21 C 0.6659(3) 0.4663(3) 0.61406(16) 0.0141(7) Uani 1 1 d .
C22 C 0.7555(3) 0.3947(3) 0.63667(17) 0.0192(8) Uani 1 1 d .
H22 H 0.8376 0.4216 0.6553 0.023 Uiso 1 1 calc R
C23 C 0.7218(4) 0.2842(3) 0.63133(18) 0.0267(9) Uani 1 1 d .
H23 H 0.7819 0.2370 0.6461 0.032 Uiso 1 1 calc R
C24 C 0.6009(4) 0.2427(3) 0.60447(18) 0.0257(9) Uani 1 1 d .
H24 H 0.5791 0.1682 0.6018 0.031 Uiso 1 1 calc R
C25 C 0.5122(3) 0.3122(3) 0.58155(17) 0.0225(8) Uani 1 1 d .
H25 H 0.4303 0.2845 0.5631 0.027 Uiso 1 1 calc R
C26 C 0.5450(3) 0.4233(3) 0.58594(16) 0.0166(7) Uani 1 1 d .
H26 H 0.4848 0.4696 0.5698 0.020 Uiso 1 1 calc R
C27 C 0.5598(3) 0.5789(3) 0.74798(16) 0.0136(7) Uani 1 1 d .
C28 C 0.5990(3) 0.4759(3) 0.75986(16) 0.0177(7) Uani 1 1 d .
H28 H 0.6832 0.4679 0.7755 0.021 Uiso 1 1 calc R
C29 C 0.5143(3) 0.3857(3) 0.74870(17) 0.0203(8) Uani 1 1 d .
H29 H 0.5413 0.3177 0.7577 0.024 Uiso 1 1 calc R
C30 C 0.3894(3) 0.3966(3) 0.72422(17) 0.0221(8) Uani 1 1 d .
H30 H 0.3323 0.3358 0.7161 0.026 Uiso 1 1 calc R
C31 C 0.3495(3) 0.4980(3) 0.71183(17) 0.0207(8) Uani 1 1 d .
H31 H 0.2653 0.5052 0.6953 0.025 Uiso 1 1 calc R
C32 C 0.4336(3) 0.5887(3) 0.72379(16) 0.0176(7) Uani 1 1 d .
H32 H 0.4057 0.6568 0.7156 0.021 Uiso 1 1 calc R
C33 C 0.6773(3) 0.7387(3) 0.85632(16) 0.0142(7) Uani 1 1 d .
C34 C 0.7163(3) 0.8471(3) 0.88511(17) 0.0185(8) Uani 1 1 d .
H34 H 0.7479 0.8948 0.8604 0.022 Uiso 1 1 calc R
C35 C 0.7090(3) 0.8847(3) 0.94959(18) 0.0231(8) Uani 1 1 d .
H35 H 0.7353 0.9570 0.9677 0.028 Uiso 1 1 calc R
C36 C 0.6623(3) 0.8147(3) 0.98727(18) 0.0265(9) Uani 1 1 d .
H36 H 0.6565 0.8400 1.0305 0.032 Uiso 1 1 calc R
C37 C 0.6248(3) 0.7074(3) 0.96026(18) 0.0275(9) Uani 1 1 d .
H37 H 0.5947 0.6600 0.9857 0.033 Uiso 1 1 calc R
C38 C 0.6315(3) 0.6690(3) 0.89510(17) 0.0209(8) Uani 1 1 d .
H38 H 0.6052 0.5965 0.8774 0.025 Uiso 1 1 calc R
C39 C 0.9991(3) 0.6452(3) 0.67953(16) 0.0142(7) Uani 1 1 d .
H39A H 1.0748 0.6402 0.7123 0.017 Uiso 1 1 calc R
H39B H 1.0075 0.7079 0.6571 0.017 Uiso 1 1 calc R
H39C H 0.9822 0.5801 0.6474 0.017 Uiso 1 1 calc R
C40 C 1.1048(3) 0.8182(3) 0.81150(16) 0.0133(7) Uani 1 1 d .
C41 C 1.0438(3) 0.9144(3) 0.80852(16) 0.0139(7) Uani 1 1 d .
C42 C 1.0981(3) 1.0125(3) 0.80054(17) 0.0167(7) Uani 1 1 d .
C43 C 1.2204(3) 1.0186(3) 0.79695(17) 0.0196(8) Uani 1 1 d .
C44 C 1.2844(3) 0.9261(3) 0.80003(17) 0.0185(8) Uani 1 1 d .
C45 C 1.2259(3) 0.8273(3) 0.80495(16) 0.0153(7) Uani 1 1 d .
C46 C 0.9932(3) 0.7213(3) 0.90605(16) 0.0141(7) Uani 1 1 d .
C47 C 1.0350(3) 0.8122(3) 0.95404(17) 0.0158(7) Uani 1 1 d .
C48 C 1.0127(3) 0.8190(3) 1.01730(17) 0.0181(8) Uani 1 1 d .
C49 C 0.9496(3) 0.7332(3) 1.03481(17) 0.0213(8) Uani 1 1 d .
C50 C 0.9113(3) 0.6398(3) 0.98987(18) 0.0219(8) Uani 1 1 d .
C51 C 0.9316(3) 0.6358(3) 0.92670(17) 0.0165(7) Uani 1 1 d .
C52 C 1.1180(3) 0.5873(3) 0.83448(16) 0.0136(7) Uani 1 1 d .
C53 C 1.2256(3) 0.6036(3) 0.88614(16) 0.0153(7) Uani 1 1 d .
C54 C 1.3018(3) 0.5210(3) 0.90111(17) 0.0176(7) Uani 1 1 d .
C55 C 1.2748(3) 0.4190(3) 0.86452(17) 0.0175(8) Uani 1 1 d .
C56 C 1.1689(3) 0.3994(3) 0.81398(17) 0.0177(7) Uani 1 1 d .
C57 C 1.0914(3) 0.4827(3) 0.80080(17) 0.0163(7) Uani 1 1 d .
C58 C 0.7361(4) 0.1727(4) 0.8006(2) 0.0401(11) Uani 1 1 d .
H58 H 0.7660 0.1468 0.7637 0.048 Uiso 1 1 calc R
C59 C 0.7856(4) 0.2723(4) 0.8393(2) 0.0428(12) Uani 1 1 d .
H59 H 0.8486 0.3137 0.8285 0.051 Uiso 1 1 calc R
C60 C 0.7400(4) 0.3082(3) 0.8935(2) 0.0402(11) Uani 1 1 d .
H60 H 0.7725 0.3746 0.9195 0.048 Uiso 1 1 calc R
C61 C 0.6478(4) 0.2480(4) 0.9096(2) 0.0377(11) Uani 1 1 d .
H61 H 0.6174 0.2731 0.9465 0.045 Uiso 1 1 calc R
C62 C 0.5999(4) 0.1504(3) 0.8714(2) 0.0362(10) Uani 1 1 d .
H62 H 0.5372 0.1089 0.8825 0.043 Uiso 1 1 calc R
C63 C 0.6433(4) 0.1138(3) 0.8174(2) 0.0355(10) Uani 1 1 d .
H63 H 0.6095 0.0476 0.7916 0.043 Uiso 1 1 calc R
F41 F 0.92779(16) 0.91289(15) 0.81800(9) 0.0174(4) Uani 1 1 d .
F42 F 1.03415(18) 1.10126(15) 0.79770(10) 0.0216(5) Uani 1 1 d .
F43 F 1.27699(19) 1.11360(15) 0.79138(11) 0.0272(5) Uani 1 1 d .
F44 F 1.40394(18) 0.93207(16) 0.79832(11) 0.0254(5) Uani 1 1 d .
F45 F 1.29291(17) 0.74005(15) 0.80402(10) 0.0192(4) Uani 1 1 d .
F47 F 1.10176(18) 0.89765(15) 0.94209(9) 0.0198(4) Uani 1 1 d .
F48 F 1.05259(19) 0.90914(16) 1.06125(10) 0.0253(5) Uani 1 1 d .
F49 F 0.9244(2) 0.73900(18) 1.09488(10) 0.0322(5) Uani 1 1 d .
F50 F 0.8519(2) 0.55384(18) 1.00688(10) 0.0322(5) Uani 1 1 d .
F51 F 0.88978(18) 0.54381(15) 0.88319(9) 0.0213(4) Uani 1 1 d .
F53 F 1.25722(17) 0.70219(15) 0.92352(9) 0.0197(4) Uani 1 1 d .
F54 F 1.40272(18) 0.53892(17) 0.95262(10) 0.0271(5) Uani 1 1 d .
F55 F 1.34925(18) 0.33924(16) 0.87864(10) 0.0263(5) Uani 1 1 d .
F56 F 1.13907(19) 0.30038(16) 0.77802(10) 0.0242(5) Uani 1 1 d .
F57 F 0.98647(18) 0.45370(15) 0.75352(10) 0.0221(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C39 Pt P3 81.40(9) yes
C39 Pt P2 170.66(9) ?
P3 Pt P2 104.89(4) yes
C39 Pt P1 87.94(9) yes
P3 Pt P1 168.96(3) ?
P2 Pt P1 86.04(4) yes
C39 Pt B 118.71(11) ?
P3 Pt B 137.20(6) ?
P2 Pt B 52.03(6) ?
P1 Pt B 51.53(6) ?
C13 P1 C21 106.71(15) ?
C13 P1 C15 106.65(15) ?
C21 P1 C15 102.78(15) ?
C13 P1 Pt 116.89(11) ?
C21 P1 Pt 107.79(11) ?
C15 P1 Pt 114.83(11) ?
C14 P2 C27 108.00(16) ?
C14 P2 C33 101.88(15) ?
C27 P2 C33 100.48(15) ?
C14 P2 Pt 108.94(12) ?
C27 P2 Pt 112.42(11) ?
C33 P2 Pt 123.81(11) ?
C40 P3 C52 106.77(15) ?
C40 P3 C46 103.54(15) ?
C52 P3 C46 95.61(15) ?
C40 P3 Pt 108.21(11) ?
C52 P3 Pt 116.58(11) ?
C46 P3 Pt 124.26(11) ?
C1 B C7 109.7(3) ?
C1 B C13 109.4(3) ?
C7 B C13 108.7(3) ?
C1 B C14 112.2(3) ?
C7 B C14 105.3(3) ?
C13 B C14 111.5(3) ?
C1 B Pt 89.81(18) ?
C7 B Pt 160.0(2) ?
C13 B Pt 67.02(16) ?
C14 B Pt 61.44(16) ?
C2 C1 C6 115.1(3) ?
C2 C1 B 124.6(3) ?
C6 C1 B 120.1(3) ?
C1 C2 C3 122.7(3) ?
C1 C2 H2 118.6 ?
C3 C2 H2 118.6 ?
C4 C3 C2 119.9(3) ?
C4 C3 H3 120.0 ?
C2 C3 H3 120.0 ?
C3 C4 C5 119.3(3) ?
C3 C4 H4 120.4 ?
C5 C4 H4 120.4 ?
C4 C5 C6 119.9(3) ?
C4 C5 H5 120.1 ?
C6 C5 H5 120.1 ?
C5 C6 C1 123.1(3) ?
C5 C6 H6 118.5 ?
C1 C6 H6 118.5 ?
C8 C7 C12 114.8(3) ?
C8 C7 B 120.0(3) ?
C12 C7 B 125.0(3) ?
C9 C8 C7 123.2(4) ?
C9 C8 H8 118.4 ?
C7 C8 H8 118.4 ?
C10 C9 C8 119.8(4) ?
C10 C9 H9 120.1 ?
C8 C9 H9 120.1 ?
C11 C10 C9 119.5(4) ?
C11 C10 H10 120.3 ?
C9 C10 H10 120.3 ?
C10 C11 C12 120.0(4) ?
C10 C11 H11 120.0 ?
C12 C11 H11 120.0 ?
C11 C12 C7 122.8(4) ?
C11 C12 H12 118.6 ?
C7 C12 H12 118.6 ?
B C13 P1 120.5(2) ?
B C13 H13A 107.2 ?
P1 C13 H13A 107.2 ?
B C13 H13B 107.2 ?
P1 C13 H13B 107.2 ?
H13A C13 H13B 106.8 ?
B C14 P2 121.5(2) ?
B C14 H14A 106.9 ?
P2 C14 H14A 106.9 ?
B C14 H14B 106.9 ?
P2 C14 H14B 106.9 ?
H14A C14 H14B 106.7 ?
C16 C15 C20 118.7(3) ?
C16 C15 P1 120.0(3) ?
C20 C15 P1 121.3(3) ?
C17 C16 C15 120.6(3) ?
C17 C16 H16 119.7 ?
C15 C16 H16 119.7 ?
C16 C17 C18 120.8(4) ?
C16 C17 H17 119.6 ?
C18 C17 H17 119.6 ?
C19 C18 C17 118.6(3) ?
C19 C18 H18 120.7 ?
C17 C18 H18 120.7 ?
C18 C19 C20 121.1(4) ?
C18 C19 H19 119.5 ?
C20 C19 H19 119.5 ?
C19 C20 C15 120.3(4) ?
C19 C20 H20 119.9 ?
C15 C20 H20 119.9 ?
C26 C21 C22 118.5(3) ?
C26 C21 P1 122.7(3) ?
C22 C21 P1 118.8(3) ?
C23 C22 C21 119.9(3) ?
C23 C22 H22 120.0 ?
C21 C22 H22 120.0 ?
C24 C23 C22 121.0(4) ?
C24 C23 H23 119.5 ?
C22 C23 H23 119.5 ?
C23 C24 C25 119.6(4) ?
C23 C24 H24 120.2 ?
C25 C24 H24 120.2 ?
C24 C25 C26 120.0(3) ?
C24 C25 H25 120.0 ?
C26 C25 H25 120.0 ?
C21 C26 C25 120.9(3) ?
C21 C26 H26 119.6 ?
C25 C26 H26 119.6 ?
C32 C27 C28 118.6(3) ?
C32 C27 P2 122.0(3) ?
C28 C27 P2 119.3(3) ?
C29 C28 C27 120.8(3) ?
C29 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C30 C29 C28 119.9(3) ?
C30 C29 H29 120.1 ?
C28 C29 H29 120.1 ?
C29 C30 C31 119.9(3) ?
C29 C30 H30 120.1 ?
C31 C30 H30 120.0 ?
C32 C31 C30 120.4(3) ?
C32 C31 H31 119.8 ?
C30 C31 H31 119.8 ?
C31 C32 C27 120.3(3) ?
C31 C32 H32 119.8 ?
C27 C32 H32 119.8 ?
C38 C33 C34 117.8(3) ?
C38 C33 P2 122.5(3) ?
C34 C33 P2 119.4(3) ?
C35 C34 C33 121.3(3) ?
C35 C34 H34 119.3 ?
C33 C34 H34 119.3 ?
C34 C35 C36 120.1(3) ?
C34 C35 H35 119.9 ?
C36 C35 H35 119.9 ?
C37 C36 C35 119.5(3) ?
C37 C36 H36 120.2 ?
C35 C36 H36 120.2 ?
C36 C37 C38 120.6(4) ?
C36 C37 H37 119.7 ?
C38 C37 H37 119.7 ?
C37 C38 C33 120.6(3) ?
C37 C38 H38 119.7 ?
C33 C38 H38 119.7 ?
Pt C39 H39A 109.5 ?
Pt C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
Pt C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
C45 C40 C41 115.4(3) ?
C45 C40 P3 128.9(3) ?
C41 C40 P3 115.7(2) ?
F41 C41 C42 117.7(3) ?
F41 C41 C40 118.6(3) ?
C42 C41 C40 123.6(3) ?
F42 C42 C41 120.5(3) ?
F42 C42 C43 120.6(3) ?
C41 C42 C43 118.9(3) ?
F43 C43 C44 120.1(3) ?
F43 C43 C42 120.4(3) ?
C44 C43 C42 119.5(3) ?
F44 C44 C43 119.8(3) ?
F44 C44 C45 119.8(3) ?
C43 C44 C45 120.4(3) ?
F45 C45 C44 116.7(3) ?
F45 C45 C40 121.3(3) ?
C44 C45 C40 122.0(3) ?
C47 C46 C51 115.5(3) ?
C47 C46 P3 129.3(3) ?
C51 C46 P3 115.2(2) ?
F47 C47 C48 116.0(3) ?
F47 C47 C46 121.7(3) ?
C48 C47 C46 122.3(3) ?
F48 C48 C49 120.0(3) ?
F48 C48 C47 120.0(3) ?
C49 C48 C47 119.9(3) ?
F49 C49 C48 121.0(3) ?
F49 C49 C50 119.4(3) ?
C48 C49 C50 119.7(3) ?
F50 C50 C49 120.4(3) ?
F50 C50 C51 120.2(3) ?
C49 C50 C51 119.4(3) ?
F51 C51 C50 117.9(3) ?
F51 C51 C46 119.0(3) ?
C50 C51 C46 123.1(3) ?
C57 C52 C53 115.7(3) ?
C57 C52 P3 122.8(3) ?
C53 C52 P3 121.3(2) ?
F53 C53 C54 117.8(3) ?
F53 C53 C52 120.1(3) ?
C54 C53 C52 122.0(3) ?
F54 C54 C55 119.1(3) ?
F54 C54 C53 120.4(3) ?
C55 C54 C53 120.5(3) ?
F55 C55 C54 120.5(3) ?
F55 C55 C56 120.4(3) ?
C54 C55 C56 119.1(3) ?
F56 C56 C55 120.6(3) ?
F56 C56 C57 119.8(3) ?
C55 C56 C57 119.6(3) ?
F57 C57 C52 121.9(3) ?
F57 C57 C56 115.2(3) ?
C52 C57 C56 122.9(3) ?
C63 C58 C59 119.2(4) ?
C63 C58 H58 120.4 ?
C59 C58 H58 120.4 ?
C60 C59 C58 119.1(4) ?
C60 C59 H59 120.4 ?
C58 C59 H59 120.4 ?
C61 C60 C59 120.8(4) ?
C61 C60 H60 119.6 ?
C59 C60 H60 119.6 ?
C60 C61 C62 119.7(4) ?
C60 C61 H61 120.2 ?
C62 C61 H61 120.2 ?
C63 C62 C61 120.4(4) ?
C63 C62 H62 119.8 ?
C61 C62 H62 119.8 ?
C62 C63 C58 120.8(4) ?
C62 C63 H63 119.6 ?
C58 C63 H63 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt C39 2.120(3) yes
Pt P3 2.2662(12) yes
Pt P2 2.3361(10) yes
Pt P1 2.3412(12) yes
Pt B 3.845(4) yes
P1 C13 1.804(3) ?
P1 C21 1.828(3) ?
P1 C15 1.840(3) ?
P2 C14 1.801(3) ?
P2 C27 1.821(3) ?
P2 C33 1.847(3) ?
P3 C40 1.832(3) ?
P3 C52 1.840(3) ?
P3 C46 1.843(3) ?
B C1 1.629(5) ?
B C7 1.645(5) ?
B C13 1.662(5) ?
B C14 1.672(5) ?
C1 C2 1.391(5) ?
C1 C6 1.399(5) ?
C2 C3 1.402(5) ?
C2 H2 0.9300 ?
C3 C4 1.372(5) ?
C3 H3 0.9300 ?
C4 C5 1.383(5) ?
C4 H4 0.9300 ?
C5 C6 1.386(5) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C7 C8 1.395(5) ?
C7 C12 1.400(5) ?
C8 C9 1.386(5) ?
C8 H8 0.9300 ?
C9 C10 1.379(6) ?
C9 H9 0.9300 ?
C10 C11 1.369(6) ?
C10 H10 0.9300 ?
C11 C12 1.392(5) ?
C11 H11 0.9300 ?
C12 H12 0.9300 ?
C13 H13A 0.9700 ?
C13 H13B 0.9700 ?
C14 H14A 0.9700 ?
C14 H14B 0.9700 ?
C15 C16 1.385(5) ?
C15 C20 1.393(5) ?
C16 C17 1.369(5) ?
C16 H16 0.9300 ?
C17 C18 1.397(5) ?
C17 H17 0.9300 ?
C18 C19 1.370(5) ?
C18 H18 0.9300 ?
C19 C20 1.380(5) ?
C19 H19 0.9300 ?
C20 H20 0.9300 ?
C21 C26 1.383(5) ?
C21 C22 1.399(5) ?
C22 C23 1.378(5) ?
C22 H22 0.9300 ?
C23 C24 1.374(5) ?
C23 H23 0.9300 ?
C24 C25 1.376(5) ?
C24 H24 0.9300 ?
C25 C26 1.387(5) ?
C25 H25 0.9300 ?
C26 H26 0.9300 ?
C27 C32 1.391(5) ?
C27 C28 1.394(5) ?
C28 C29 1.381(5) ?
C28 H28 0.9300 ?
C29 C30 1.380(5) ?
C29 H29 0.9300 ?
C30 C31 1.380(5) ?
C30 H30 0.9300 ?
C31 C32 1.380(5) ?
C31 H31 0.9300 ?
C32 H32 0.9300 ?
C33 C38 1.397(5) ?
C33 C34 1.400(5) ?
C34 C35 1.383(5) ?
C34 H34 0.9300 ?
C35 C36 1.387(5) ?
C35 H35 0.9300 ?
C36 C37 1.377(5) ?
C36 H36 0.9300 ?
C37 C38 1.396(5) ?
C37 H37 0.9300 ?
C38 H38 0.9300 ?
C39 H39A 0.9600 ?
C39 H39B 0.9600 ?
C39 H39C 0.9600 ?
C40 C45 1.382(5) ?
C40 C41 1.396(4) ?
C41 F41 1.346(4) ?
C41 C42 1.369(5) ?
C42 F42 1.334(4) ?
C42 C43 1.375(5) ?
C43 F43 1.330(4) ?
C43 C44 1.374(5) ?
C44 F44 1.334(4) ?
C44 C45 1.376(5) ?
C45 F45 1.339(4) ?
C46 C47 1.389(5) ?
C46 C51 1.390(5) ?
C47 F47 1.337(4) ?
C47 C48 1.383(5) ?
C48 F48 1.335(4) ?
C48 C49 1.369(5) ?
C49 F49 1.332(4) ?
C49 C50 1.373(5) ?
C50 F50 1.345(4) ?
C50 C51 1.374(5) ?
C51 F51 1.350(4) ?
C52 C57 1.375(5) ?
C52 C53 1.395(5) ?
C53 F53 1.344(4) ?
C53 C54 1.374(5) ?
C54 F54 1.345(4) ?
C54 C55 1.370(5) ?
C55 F55 1.332(4) ?
C55 C56 1.370(5) ?
C56 F56 1.335(4) ?
C56 C57 1.384(5) ?
C57 F57 1.337(4) ?
C58 C63 1.364(6) ?
C58 C59 1.394(6) ?
C58 H58 0.9300 ?
C59 C60 1.372(6) ?
C59 H59 0.9300 ?
C60 C61 1.360(6) ?
C60 H60 0.9300 ?
C61 C62 1.367(6) ?
C61 H61 0.9300 ?
C62 C63 1.356(6) ?
C62 H62 0.9300 ?
C63 H63 0.9300 ?
