#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/39/4113915.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_4113915
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_sum            'C51 H61 B O3 P2 Pt'
_chemical_formula_weight         989.84
_chemical_name_common            '[Ph2BP2[Pt(Me)(THF)2THF'
_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     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.614(5)
_cell_angle_beta                 104.361(5)
_cell_angle_gamma                96.489(5)
_cell_formula_units_Z            2
_cell_length_a                   12.210(4)
_cell_length_b                   12.803(4)
_cell_length_c                   16.205(5)
_cell_measurement_reflns_used    12468
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      4.45
_cell_volume                     2257.6(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v6.2'
_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      98(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans at 5 f settings'
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33738
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       Rhomboidal
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[σ²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                8047
_reflns_number_total             10448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0296071si20021205_064127_4.cif
_cod_data_source_block           Ph2BP2PtMeTHF2THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4113915
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
Pt1 Pt 0.094984(16) 0.255970(18) 0.344211(14) 0.02222(7) Uani 1 1 d .
P1 P 0.21564(11) 0.15149(11) 0.39938(9) 0.0251(3) Uani 1 1 d .
P2 P 0.18759(11) 0.26522(11) 0.24607(9) 0.0243(3) Uani 1 1 d .
B B 0.3871(5) 0.1650(5) 0.3035(4) 0.0275(14) Uani 1 1 d .
C1 C 0.4240(4) 0.0415(4) 0.2750(3) 0.0253(12) Uani 1 1 d .
C2 C 0.5116(4) 0.0197(4) 0.3376(3) 0.0265(12) Uani 1 1 d .
H2 H 0.5469 0.0764 0.3974 0.032 Uiso 1 1 calc R
C3 C 0.5487(4) -0.0823(4) 0.3149(4) 0.0279(12) Uani 1 1 d .
H3 H 0.6077 -0.0944 0.3592 0.034 Uiso 1 1 calc R
C4 C 0.5003(4) -0.1654(4) 0.2288(4) 0.0288(12) Uani 1 1 d .
H4 H 0.5249 -0.2354 0.2131 0.035 Uiso 1 1 calc R
C5 C 0.4159(4) -0.1457(5) 0.1660(4) 0.0323(12) Uani 1 1 d .
H5 H 0.3821 -0.2023 0.1060 0.039 Uiso 1 1 calc R
C6 C 0.3792(4) -0.0442(5) 0.1890(4) 0.0309(13) Uani 1 1 d .
H6 H 0.3208 -0.0330 0.1436 0.037 Uiso 1 1 calc R
C7 C 0.4983(4) 0.2576(4) 0.3100(4) 0.0267(12) Uani 1 1 d .
C8 C 0.5507(4) 0.3593(4) 0.3824(4) 0.0290(13) Uani 1 1 d .
H8 H 0.5203 0.3804 0.4328 0.035 Uiso 1 1 calc R
C9 C 0.6470(4) 0.4335(5) 0.3853(4) 0.0331(13) Uani 1 1 d .
H9 H 0.6812 0.5025 0.4369 0.040 Uiso 1 1 calc R
C10 C 0.6916(5) 0.4040(5) 0.3107(4) 0.0350(14) Uani 1 1 d .
H10 H 0.7563 0.4530 0.3111 0.042 Uiso 1 1 calc R
C11 C 0.6411(4) 0.3040(5) 0.2376(4) 0.0335(13) Uani 1 1 d .
H11 H 0.6702 0.2837 0.1865 0.040 Uiso 1 1 calc R
C12 C 0.5471(4) 0.2317(4) 0.2377(4) 0.0294(12) Uani 1 1 d .
H12 H 0.5146 0.1618 0.1867 0.035 Uiso 1 1 calc R
C13 C 0.3632(4) 0.2001(4) 0.4056(3) 0.0296(12) Uani 1 1 d .
H13A H 0.3845 0.2838 0.4370 0.035 Uiso 1 1 calc R
H13B H 0.4147 0.1681 0.4437 0.035 Uiso 1 1 calc R
C14 C 0.2717(4) 0.1594(4) 0.2211(3) 0.0247(11) Uani 1 1 d .
H14A H 0.2194 0.0843 0.2000 0.030 Uiso 1 1 calc R
H14B H 0.2977 0.1620 0.1685 0.030 Uiso 1 1 calc R
C15 C 0.2159(4) 0.1727(4) 0.5167(3) 0.0235(11) Uani 1 1 d .
C16 C 0.2800(4) 0.2710(4) 0.5878(4) 0.0270(12) Uani 1 1 d .
H16 H 0.3294 0.3236 0.5762 0.032 Uiso 1 1 calc R
C17 C 0.2741(4) 0.2950(4) 0.6764(4) 0.0288(12) Uani 1 1 d .
H17 H 0.3194 0.3634 0.7248 0.035 Uiso 1 1 calc R
C18 C 0.2017(4) 0.2188(4) 0.6946(3) 0.0277(12) Uani 1 1 d .
H18 H 0.1965 0.2352 0.7551 0.033 Uiso 1 1 calc R
C19 C 0.1378(4) 0.1193(4) 0.6237(3) 0.0288(12) Uani 1 1 d .
H19 H 0.0890 0.0663 0.6354 0.035 Uiso 1 1 calc R
C20 C 0.1443(4) 0.0959(4) 0.5352(3) 0.0253(11) Uani 1 1 d .
H20 H 0.0998 0.0272 0.4868 0.030 Uiso 1 1 calc R
C21 C 0.1800(5) -0.0012(4) 0.3419(4) 0.0286(13) Uani 1 1 d .
C22 C 0.2536(5) -0.0669(5) 0.3688(4) 0.0433(16) Uani 1 1 d .
H22 H 0.3236 -0.0314 0.4179 0.052 Uiso 1 1 calc R
C23 C 0.2257(7) -0.1835(6) 0.3246(5) 0.061(2) Uani 1 1 d .
H23 H 0.2772 -0.2279 0.3424 0.074 Uiso 1 1 calc R
C24 C 0.1234(8) -0.2354(6) 0.2547(5) 0.060(2) Uani 1 1 d .
H24 H 0.1052 -0.3157 0.2248 0.073 Uiso 1 1 calc R
C25 C 0.0466(6) -0.1738(5) 0.2270(4) 0.0456(16) Uani 1 1 d .
H25 H -0.0249 -0.2104 0.1797 0.055 Uiso 1 1 calc R
C26 C 0.0771(5) -0.0570(5) 0.2702(4) 0.0340(14) Uani 1 1 d .
H26 H 0.0265 -0.0131 0.2505 0.041 Uiso 1 1 calc R
C27 C 0.2814(4) 0.4008(4) 0.2763(3) 0.0261(12) Uani 1 1 d .
C28 C 0.2912(4) 0.4920(4) 0.3565(4) 0.0315(13) Uani 1 1 d .
H28 H 0.2497 0.4826 0.3969 0.038 Uiso 1 1 calc R
C29 C 0.3609(4) 0.5961(5) 0.3778(4) 0.0351(13) Uani 1 1 d .
H29 H 0.3661 0.6582 0.4322 0.042 Uiso 1 1 calc R
C30 C 0.4235(4) 0.6102(5) 0.3199(4) 0.0386(14) Uani 1 1 d .
H30 H 0.4714 0.6817 0.3345 0.046 Uiso 1 1 calc R
C31 C 0.4155(4) 0.5198(5) 0.2415(4) 0.0356(14) Uani 1 1 d .
H31 H 0.4581 0.5294 0.2019 0.043 Uiso 1 1 calc R
C32 C 0.3465(4) 0.4152(5) 0.2194(4) 0.0303(13) Uani 1 1 d .
H32 H 0.3431 0.3531 0.1657 0.036 Uiso 1 1 calc R
C33 C 0.0806(4) 0.2434(5) 0.1379(3) 0.0278(12) Uani 1 1 d .
C34 C 0.0008(5) 0.1409(5) 0.0920(3) 0.0367(14) Uani 1 1 d .
H34 H 0.0054 0.0829 0.1163 0.044 Uiso 1 1 calc R
C35 C -0.0851(5) 0.1217(5) 0.0117(4) 0.0436(15) Uani 1 1 d .
H35 H -0.1388 0.0508 -0.0192 0.052 Uiso 1 1 calc R
C36 C -0.0928(5) 0.2057(5) -0.0234(4) 0.0409(15) Uani 1 1 d .
H36 H -0.1521 0.1932 -0.0784 0.049 Uiso 1 1 calc R
C37 C -0.0162(5) 0.3053(6) 0.0204(5) 0.057(2) Uani 1 1 d .
H37 H -0.0213 0.3628 -0.0044 0.069 Uiso 1 1 calc R
C38 C 0.0697(5) 0.3256(6) 0.1004(5) 0.0543(19) Uani 1 1 d .
H38 H 0.1224 0.3972 0.1306 0.065 Uiso 1 1 calc R
C39 C -0.0068(4) 0.3621(4) 0.3058(3) 0.0268(12) Uani 1 1 d .
H39A H -0.0265 0.4100 0.3590 0.032 Uiso 1 1 calc R
H39B H -0.0779 0.3159 0.2568 0.032 Uiso 1 1 calc R
H39C H 0.0363 0.4102 0.2833 0.032 Uiso 1 1 calc R
O O -0.0120(3) 0.2393(3) 0.4294(2) 0.0256(8) Uani 1 1 d .
C40 C 0.0032(4) 0.3283(5) 0.5176(4) 0.0340(13) Uani 1 1 d .
H40A H 0.0438 0.4017 0.5208 0.041 Uiso 1 1 calc R
H40B H 0.0491 0.3097 0.5683 0.041 Uiso 1 1 calc R
C41 C -0.1168(5) 0.3349(5) 0.5247(4) 0.0424(15) Uani 1 1 d .
H41A H -0.1181 0.3508 0.5886 0.051 Uiso 1 1 calc R
H41B H -0.1447 0.3950 0.5050 0.051 Uiso 1 1 calc R
C42 C -0.1893(5) 0.2201(5) 0.4612(4) 0.0397(14) Uani 1 1 d .
H42A H -0.2714 0.2233 0.4385 0.048 Uiso 1 1 calc R
H42B H -0.1838 0.1647 0.4916 0.048 Uiso 1 1 calc R
C43 C -0.1351(4) 0.1912(4) 0.3845(4) 0.0331(13) Uani 1 1 d .
H43A H -0.1492 0.1079 0.3522 0.040 Uiso 1 1 calc R
H43B H -0.1671 0.2249 0.3395 0.040 Uiso 1 1 calc R
O50 O 0.6605(14) 0.8230(7) 0.0107(6) 0.249(7) Uani 1 1 d .
C51 C 0.6198(7) 0.9215(16) 0.0442(7) 0.154(7) Uani 1 1 d .
H51A H 0.5434 0.9026 0.0526 0.185 Uiso 1 1 calc R
H51B H 0.6116 0.9611 0.0007 0.185 Uiso 1 1 calc R
C52 C 0.7016(13) 0.9901(7) 0.1287(8) 0.119(5) Uani 1 1 d .
H52A H 0.7242 1.0680 0.1310 0.143 Uiso 1 1 calc R
H52B H 0.6700 0.9942 0.1802 0.143 Uiso 1 1 calc R
C53 C 0.7958(6) 0.9385(8) 0.1342(5) 0.062(2) Uani 1 1 d .
H53A H 0.8663 0.9932 0.1438 0.074 Uiso 1 1 calc R
H53B H 0.8086 0.9142 0.1871 0.074 Uiso 1 1 calc R
C54 C 0.7767(9) 0.8524(11) 0.0598(8) 0.117(5) Uani 1 1 d .
H54A H 0.8004 0.7877 0.0745 0.140 Uiso 1 1 calc R
H54B H 0.8229 0.8704 0.0221 0.140 Uiso 1 1 calc R
O60 O 0.8378(5) 0.5760(6) 0.0849(4) 0.135(3) Uani 1 1 d .
C61 C 0.7453(11) 0.5314(16) 0.0065(11) 0.347(16) Uani 1 1 d .
H61A H 0.7202 0.5963 -0.0070 0.417 Uiso 1 1 calc R
H61B H 0.7750 0.4898 -0.0439 0.417 Uiso 1 1 calc R
C62 C 0.6620(11) 0.4710(9) 0.0004(6) 0.148(5) Uani 1 1 d .
H62A H 0.6463 0.3966 -0.0507 0.178 Uiso 1 1 calc R
H62B H 0.5934 0.5054 -0.0079 0.178 Uiso 1 1 calc R
C63 C 0.6943(19) 0.4614(16) 0.0861(7) 0.40(2) Uani 1 1 d .
H63A H 0.6746 0.3808 0.0782 0.477 Uiso 1 1 calc R
H63B H 0.6516 0.5046 0.1256 0.477 Uiso 1 1 calc R
C64 C 0.8171(10) 0.5052(9) 0.1293(6) 0.117(4) Uani 1 1 d .
H64A H 0.8359 0.5473 0.1964 0.140 Uiso 1 1 calc R
H64B H 0.8609 0.4440 0.1180 0.140 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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 Pt1 O 87.55(14) yes
C39 Pt1 P2 89.69(12) yes
O Pt1 P2 174.26(10) yes
C39 Pt1 P1 174.89(16) yes
O Pt1 P1 91.12(9) yes
P2 Pt1 P1 92.06(4) yes
C13 P1 C21 107.4(2) ?
C13 P1 C15 106.7(2) ?
C21 P1 C15 103.2(2) ?
C13 P1 Pt1 111.08(16) ?
C21 P1 Pt1 118.69(18) ?
C15 P1 Pt1 108.94(15) ?
C14 P2 C27 107.1(2) ?
C14 P2 C33 106.8(2) ?
C27 P2 C33 104.5(2) ?
C14 P2 Pt1 114.28(14) ?
C27 P2 Pt1 115.49(17) ?
C33 P2 Pt1 107.93(14) ?
C1 B C7 106.0(4) ?
C1 B C14 109.0(4) ?
C7 B C14 109.6(4) ?
C1 B C13 110.3(4) ?
C7 B C13 109.9(4) ?
C14 B C13 112.0(4) ?
C6 C1 C2 115.2(4) ?
C6 C1 B 124.2(4) ?
C2 C1 B 120.4(5) ?
C3 C2 C1 122.2(5) ?
C3 C2 H2 118.9 ?
C1 C2 H2 118.9 ?
C4 C3 C2 120.3(5) ?
C4 C3 H3 119.9 ?
C2 C3 H3 119.9 ?
C5 C4 C3 118.7(5) ?
C5 C4 H4 120.6 ?
C3 C4 H4 120.6 ?
C4 C5 C6 120.8(5) ?
C4 C5 H5 119.6 ?
C6 C5 H5 119.6 ?
C1 C6 C5 122.7(5) ?
C1 C6 H6 118.6 ?
C5 C6 H6 118.6 ?
C8 C7 C12 115.6(4) ?
C8 C7 B 125.6(4) ?
C12 C7 B 118.8(5) ?
C7 C8 C9 123.2(5) ?
C7 C8 H8 118.4 ?
C9 C8 H8 118.4 ?
C10 C9 C8 118.9(5) ?
C10 C9 H9 120.5 ?
C8 C9 H9 120.5 ?
C11 C10 C9 119.3(5) ?
C11 C10 H10 120.4 ?
C9 C10 H10 120.4 ?
C10 C11 C12 120.2(5) ?
C10 C11 H11 119.9 ?
C12 C11 H11 119.9 ?
C11 C12 C7 122.8(5) ?
C11 C12 H12 118.6 ?
C7 C12 H12 118.6 ?
B C13 P1 114.3(4) ?
B C13 H13A 108.7 ?
P1 C13 H13A 108.7 ?
B C13 H13B 108.7 ?
P1 C13 H13B 108.7 ?
H13A C13 H13B 107.6 ?
B C14 P2 118.9(4) ?
B C14 H14A 107.6 ?
P2 C14 H14A 107.6 ?
B C14 H14B 107.6 ?
P2 C14 H14B 107.6 ?
H14A C14 H14B 107.0 ?
C16 C15 C20 118.6(4) ?
C16 C15 P1 119.5(3) ?
C20 C15 P1 121.7(4) ?
C15 C16 C17 121.2(4) ?
C15 C16 H16 119.4 ?
C17 C16 H16 119.4 ?
C16 C17 C18 120.1(5) ?
C16 C17 H17 119.9 ?
C18 C17 H17 119.9 ?
C19 C18 C17 119.0(5) ?
C19 C18 H18 120.5 ?
C17 C18 H18 120.5 ?
C18 C19 C20 120.4(4) ?
C18 C19 H19 119.8 ?
C20 C19 H19 119.8 ?
C19 C20 C15 120.6(5) ?
C19 C20 H20 119.7 ?
C15 C20 H20 119.7 ?
C22 C21 C26 117.9(5) ?
C22 C21 P1 120.8(5) ?
C26 C21 P1 121.3(4) ?
C23 C22 C21 120.4(6) ?
C23 C22 H22 119.8 ?
C21 C22 H22 119.8 ?
C24 C23 C22 119.9(6) ?
C24 C23 H23 120.1 ?
C22 C23 H23 120.1 ?
C23 C24 C25 121.7(6) ?
C23 C24 H24 119.1 ?
C25 C24 H24 119.1 ?
C24 C25 C26 117.7(7) ?
C24 C25 H25 121.2 ?
C26 C25 H25 121.2 ?
C25 C26 C21 122.3(5) ?
C25 C26 H26 118.8 ?
C21 C26 H26 118.8 ?
C28 C27 C32 118.9(4) ?
C28 C27 P2 120.9(3) ?
C32 C27 P2 120.2(4) ?
C29 C28 C27 120.5(4) ?
C29 C28 H28 119.8 ?
C27 C28 H28 119.8 ?
C28 C29 C30 120.2(5) ?
C28 C29 H29 119.9 ?
C30 C29 H29 119.9 ?
C31 C30 C29 119.5(5) ?
C31 C30 H30 120.3 ?
C29 C30 H30 120.3 ?
C30 C31 C32 121.0(5) ?
C30 C31 H31 119.5 ?
C32 C31 H31 119.5 ?
C31 C32 C27 119.9(5) ?
C31 C32 H32 120.0 ?
C27 C32 H32 120.0 ?
C38 C33 C34 117.4(5) ?
C38 C33 P2 123.8(5) ?
C34 C33 P2 118.7(3) ?
C35 C34 C33 121.0(5) ?
C35 C34 H34 119.5 ?
C33 C34 H34 119.5 ?
C36 C35 C34 119.8(6) ?
C36 C35 H35 120.1 ?
C34 C35 H35 120.1 ?
C37 C36 C35 119.7(5) ?
C37 C36 H36 120.1 ?
C35 C36 H36 120.1 ?
C36 C37 C38 121.1(5) ?
C36 C37 H37 119.5 ?
C38 C37 H37 119.5 ?
C37 C38 C33 121.0(6) ?
C37 C38 H38 119.5 ?
C33 C38 H38 119.5 ?
Pt1 C39 H39A 109.5 ?
Pt1 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
Pt1 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
C40 O C43 108.6(3) ?
C40 O Pt1 121.4(3) ?
C43 O Pt1 118.0(3) ?
O C40 C41 106.1(4) ?
O C40 H40A 110.5 ?
C41 C40 H40A 110.5 ?
O C40 H40B 110.5 ?
C41 C40 H40B 110.5 ?
H40A C40 H40B 108.7 ?
C42 C41 C40 104.3(4) ?
C42 C41 H41A 110.9 ?
C40 C41 H41A 110.9 ?
C42 C41 H41B 110.9 ?
C40 C41 H41B 110.9 ?
H41A C41 H41B 108.9 ?
C41 C42 C43 101.9(4) ?
C41 C42 H42A 111.4 ?
C43 C42 H42A 111.4 ?
C41 C42 H42B 111.4 ?
C43 C42 H42B 111.4 ?
H42A C42 H42B 109.2 ?
O C43 C42 105.1(4) ?
O C43 H43A 110.7 ?
C42 C43 H43A 110.7 ?
O C43 H43B 110.7 ?
C42 C43 H43B 110.7 ?
H43A C43 H43B 108.8 ?
C54 O50 C51 104.4(9) ?
O50 C51 C52 106.6(8) ?
O50 C51 H51A 110.4 ?
C52 C51 H51A 110.4 ?
O50 C51 H51B 110.4 ?
C52 C51 H51B 110.4 ?
H51A C51 H51B 108.6 ?
C53 C52 C51 105.3(7) ?
C53 C52 H52A 110.7 ?
C51 C52 H52A 110.7 ?
C53 C52 H52B 110.7 ?
C51 C52 H52B 110.7 ?
H52A C52 H52B 108.8 ?
C54 C53 C52 109.5(8) ?
C54 C53 H53A 109.8 ?
C52 C53 H53A 109.8 ?
C54 C53 H53B 109.8 ?
C52 C53 H53B 109.8 ?
H53A C53 H53B 108.2 ?
C53 C54 O50 109.9(8) ?
C53 C54 H54A 109.7 ?
O50 C54 H54A 109.7 ?
C53 C54 H54B 109.7 ?
O50 C54 H54B 109.7 ?
H54A C54 H54B 108.2 ?
C61 O60 C64 101.3(8) ?
C62 C61 O60 122.4(11) ?
C62 C61 C63 44.1(8) ?
O60 C61 C63 78.3(7) ?
C62 C61 H61A 106.7 ?
O60 C61 H61A 106.7 ?
C63 C61 H61A 126.8 ?
C62 C61 H61B 106.7 ?
O60 C61 H61B 106.7 ?
C63 C61 H61B 122.9 ?
H61A C61 H61B 106.6 ?
C61 C62 C63 100.3(12) ?
C61 C62 H62A 111.7 ?
C63 C62 H62A 111.7 ?
C61 C62 H62B 111.7 ?
C63 C62 H62B 111.7 ?
H62A C62 H62B 109.5 ?
C62 C63 C64 109.5(11) ?
C62 C63 C61 35.5(6) ?
C64 C63 C61 74.8(7) ?
C62 C63 H63A 109.8 ?
C64 C63 H63A 109.8 ?
C61 C63 H63A 130.8 ?
C62 C63 H63B 109.8 ?
C64 C63 H63B 109.8 ?
C61 C63 H63B 116.0 ?
H63A C63 H63B 108.2 ?
O60 C64 C63 100.5(8) ?
O60 C64 H64A 111.7 ?
C63 C64 H64A 111.7 ?
O60 C64 H64B 111.7 ?
C63 C64 H64B 111.7 ?
H64A C64 H64B 109.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 C39 2.084(4) yes
Pt1 O 2.164(3) yes
Pt1 P2 2.1932(12) yes
Pt1 P1 2.3138(13) yes
P1 C13 1.806(5) ?
P1 C21 1.807(5) ?
P1 C15 1.826(5) ?
P2 C14 1.791(4) ?
P2 C27 1.807(5) ?
P2 C33 1.820(5) ?
B C1 1.640(7) ?
B C7 1.656(7) ?
B C14 1.659(7) ?
B C13 1.672(7) ?
C1 C6 1.381(7) ?
C1 C2 1.404(6) ?
C2 C3 1.392(6) ?
C2 H2 0.9500 ?
C3 C4 1.371(7) ?
C3 H3 0.9500 ?
C4 C5 1.369(6) ?
C4 H4 0.9500 ?
C5 C6 1.385(7) ?
C5 H5 0.9500 ?
C6 H6 0.9500 ?
C7 C8 1.376(7) ?
C7 C12 1.402(6) ?
C8 C9 1.406(7) ?
C8 H8 0.9500 ?
C9 C10 1.402(7) ?
C9 H9 0.9500 ?
C10 C11 1.365(7) ?
C10 H10 0.9500 ?
C11 C12 1.391(7) ?
C11 H11 0.9500 ?
C12 H12 0.9500 ?
C13 H13A 0.9900 ?
C13 H13B 0.9900 ?
C14 H14A 0.9900 ?
C14 H14B 0.9900 ?
C15 C16 1.372(7) ?
C15 C20 1.398(6) ?
C16 C17 1.386(6) ?
C16 H16 0.9500 ?
C17 C18 1.396(6) ?
C17 H17 0.9500 ?
C18 C19 1.379(7) ?
C18 H18 0.9500 ?
C19 C20 1.388(6) ?
C19 H19 0.9500 ?
C20 H20 0.9500 ?
C21 C22 1.388(7) ?
C21 C26 1.398(7) ?
C22 C23 1.380(9) ?
C22 H22 0.9500 ?
C23 C24 1.374(10) ?
C23 H23 0.9500 ?
C24 C25 1.378(9) ?
C24 H24 0.9500 ?
C25 C26 1.380(7) ?
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C27 C28 1.393(7) ?
C27 C32 1.400(6) ?
C28 C29 1.381(7) ?
C28 H28 0.9500 ?
C29 C30 1.391(6) ?
C29 H29 0.9500 ?
C30 C31 1.375(8) ?
C30 H30 0.9500 ?
C31 C32 1.380(7) ?
C31 H31 0.9500 ?
C32 H32 0.9500 ?
C33 C38 1.384(7) ?
C33 C34 1.386(7) ?
C34 C35 1.380(7) ?
C34 H34 0.9500 ?
C35 C36 1.378(7) ?
C35 H35 0.9500 ?
C36 C37 1.341(8) ?
C36 H36 0.9500 ?
C37 C38 1.374(8) ?
C37 H37 0.9500 ?
C38 H38 0.9500 ?
C39 H39A 0.9800 ?
C39 H39B 0.9800 ?
C39 H39C 0.9800 ?
O C40 1.451(6) ?
O C43 1.454(6) ?
C40 C41 1.507(7) ?
C40 H40A 0.9900 ?
C40 H40B 0.9900 ?
C41 C42 1.497(7) ?
C41 H41A 0.9900 ?
C41 H41B 0.9900 ?
C42 C43 1.507(6) ?
C42 H42A 0.9900 ?
C42 H42B 0.9900 ?
C43 H43A 0.9900 ?
C43 H43B 0.9900 ?
O50 C54 1.380(15) ?
O50 C51 1.395(14) ?
C51 C52 1.400(13) ?
C51 H51A 0.9900 ?
C51 H51B 0.9900 ?
C52 C53 1.389(12) ?
C52 H52A 0.9900 ?
C52 H52B 0.9900 ?
C53 C54 1.278(12) ?
C53 H53A 0.9900 ?
C53 H53B 0.9900 ?
C54 H54A 0.9900 ?
C54 H54B 0.9900 ?
O60 C61 1.368(12) ?
O60 C64 1.373(9) ?
C61 C62 1.167(12) ?
C61 C63 1.976(15) ?
C61 H61A 0.9900 ?
C61 H61B 0.9900 ?
C62 C63 1.398(15) ?
C62 H62A 0.9900 ?
C62 H62B 0.9900 ?
C63 C64 1.441(19) ?
C63 H63A 0.9900 ?
C63 H63B 0.9900 ?
C64 H64A 0.9900 ?
C64 H64B 0.9900 ?
