# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pt-H-PtBu3_2-CH3CN-BF4
_audit_block_doi                 10.5517/ccdc.csd.cc2jjpnf
_database_code_depnum_ccdc_archive 'CCDC 2339745'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Pt-H_PtBu3_2-CH3CN [BF3]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H58 N P2 Pt, B F4'
_chemical_formula_sum            'C26 H58 B F4 N P2 Pt'
_chemical_formula_weight         728.57

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   8.585(2)
_cell_length_b                   12.110(3)
_cell_length_c                   29.773(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.461(9)
_cell_angle_gamma                90
_cell_volume                     3095.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5278
_cell_measurement_theta_min      1.682
_cell_measurement_theta_max      28.392

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    4.677
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_T_max  0.7365
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28228
_diffrn_reflns_av_unetI/netI     0.1473
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.682
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7714
_reflns_number_gt                5278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (sheldrick, 1998)'
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+97.6813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7714
_refine_ls_number_parameters     319
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.1980
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.30129(9) 0.61890(4) 0.11968(2) 0.01715(17) Uani 1 1 d . . . . .
H1 H 0.2093 0.5821 0.0875 0.021 Uiso 1 1 d . U . . .
P1 P 0.2901(5) 0.4540(3) 0.16081(11) 0.0130(7) Uani 1 1 d . . . . .
P2 P 0.2431(5) 0.7596(3) 0.06896(13) 0.0162(9) Uani 1 1 d . . . . .
C1 C 0.179(2) 0.3455(12) 0.1280(5) 0.017(3) Uani 1 1 d . . . . .
C2 C 0.182(2) 0.2281(13) 0.1475(5) 0.024(4) Uani 1 1 d . . . . .
H2A H 0.1463 0.2298 0.1787 0.036 Uiso 1 1 calc R U . . .
H2B H 0.1132 0.1802 0.1297 0.036 Uiso 1 1 calc R U . . .
H2C H 0.2886 0.1992 0.1466 0.036 Uiso 1 1 calc R U . . .
C3 C 0.236(2) 0.3378(15) 0.0790(5) 0.025(4) Uani 1 1 d . . . . .
H3A H 0.2353 0.4115 0.0655 0.038 Uiso 1 1 calc R U . . .
H3B H 0.3420 0.3080 0.0787 0.038 Uiso 1 1 calc R U . . .
H3C H 0.1666 0.2890 0.0618 0.038 Uiso 1 1 calc R U . . .
C4 C 0.003(2) 0.3780(16) 0.1243(6) 0.031(4) Uani 1 1 d . U . . .
H4A H -0.0067 0.4527 0.1120 0.046 Uiso 1 1 calc R U . . .
H4B H -0.0517 0.3258 0.1045 0.046 Uiso 1 1 calc R U . . .
H4C H -0.0443 0.3758 0.1542 0.046 Uiso 1 1 calc R U . . .
C5 C 0.483(2) 0.3888(14) 0.1766(5) 0.022(3) Uani 1 1 d . . . . .
C6 C 0.553(2) 0.3309(16) 0.1353(6) 0.032(4) Uani 1 1 d . U . . .
H6A H 0.4800 0.2753 0.1239 0.048 Uiso 1 1 calc R U . . .
H6B H 0.5730 0.3857 0.1118 0.048 Uiso 1 1 calc R U . . .
H6C H 0.6513 0.2951 0.1439 0.048 Uiso 1 1 calc R U . . .
C7 C 0.609(2) 0.4739(14) 0.1910(6) 0.028(4) Uani 1 1 d . . . . .
H7A H 0.5735 0.5148 0.2174 0.042 Uiso 1 1 calc R U . . .
H7B H 0.7063 0.4350 0.1984 0.042 Uiso 1 1 calc R U . . .
H7C H 0.6280 0.5256 0.1663 0.042 Uiso 1 1 calc R U . . .
C8 C 0.474(2) 0.3021(14) 0.2155(5) 0.025(4) Uani 1 1 d . . . . .
H8A H 0.4300 0.3369 0.2422 0.037 Uiso 1 1 calc R U . . .
H8B H 0.4085 0.2401 0.2061 0.037 Uiso 1 1 calc R U . . .
H8C H 0.5794 0.2751 0.2225 0.037 Uiso 1 1 calc R U . . .
C9 C 0.180(2) 0.4895(12) 0.2136(5) 0.017(3) Uani 1 1 d . . . . .
C10 C 0.110(2) 0.3914(16) 0.2383(5) 0.029(4) Uani 1 1 d . . . . .
H10A H 0.1933 0.3392 0.2463 0.043 Uiso 1 1 calc R U . . .
H10B H 0.0593 0.4172 0.2657 0.043 Uiso 1 1 calc R U . . .
H10C H 0.0336 0.3546 0.2189 0.043 Uiso 1 1 calc R U . . .
C11 C 0.288(2) 0.5499(13) 0.2472(5) 0.022(3) Uani 1 1 d . . . . .
H11A H 0.3733 0.5008 0.2562 0.034 Uiso 1 1 calc R U . . .
H11B H 0.3306 0.6162 0.2331 0.034 Uiso 1 1 calc R U . . .
H11C H 0.2282 0.5710 0.2738 0.034 Uiso 1 1 calc R U . . .
C12 C 0.052(2) 0.5695(15) 0.2013(6) 0.027(4) Uani 1 1 d . . . . .
H12A H 0.0969 0.6327 0.1854 0.041 Uiso 1 1 calc R U . . .
H12B H -0.0243 0.5326 0.1819 0.041 Uiso 1 1 calc R U . . .
H12C H 0.0013 0.5953 0.2287 0.041 Uiso 1 1 calc R U . . .
C13 C 0.318(2) 0.7132(13) 0.0124(5) 0.020(3) Uani 1 1 d . . . . .
C14 C 0.216(3) 0.6200(16) -0.0071(5) 0.038(5) Uani 1 1 d . . . . .
H14A H 0.2053 0.5611 0.0152 0.056 Uiso 1 1 calc R U . . .
H14B H 0.1130 0.6493 -0.0149 0.056 Uiso 1 1 calc R U . . .
H14C H 0.2653 0.5901 -0.0341 0.056 Uiso 1 1 calc R U . . .
C15 C 0.332(3) 0.8031(16) -0.0237(5) 0.036(5) Uani 1 1 d . . . . .
H15A H 0.3962 0.8638 -0.0122 0.054 Uiso 1 1 calc R U . . .
H15B H 0.3800 0.7719 -0.0506 0.054 Uiso 1 1 calc R U . . .
H15C H 0.2278 0.8311 -0.0314 0.054 Uiso 1 1 calc R U . . .
C16 C 0.481(3) 0.6616(17) 0.0195(7) 0.040(5) Uani 1 1 d . . . . .
H16A H 0.4751 0.6038 0.0425 0.060 Uiso 1 1 calc R U . . .
H16B H 0.5169 0.6293 -0.0087 0.060 Uiso 1 1 calc R U . . .
H16C H 0.5543 0.7188 0.0294 0.060 Uiso 1 1 calc R U . . .
C17 C 0.330(2) 0.9003(14) 0.0842(5) 0.028(4) Uani 1 1 d . . . . .
C18 C 0.303(3) 0.9246(14) 0.1342(5) 0.033(4) Uani 1 1 d . . . . .
H18A H 0.3361 0.8607 0.1521 0.050 Uiso 1 1 calc R U . . .
H18B H 0.3644 0.9894 0.1431 0.050 Uiso 1 1 calc R U . . .
H18C H 0.1925 0.9390 0.1391 0.050 Uiso 1 1 calc R U . . .
C19 C 0.281(2) 0.9976(14) 0.0558(5) 0.029(4) Uani 1 1 d . . . . .
H19A H 0.2988 0.9809 0.0241 0.043 Uiso 1 1 calc R U . . .
H19B H 0.1699 1.0123 0.0604 0.043 Uiso 1 1 calc R U . . .
H19C H 0.3418 1.0628 0.0645 0.043 Uiso 1 1 calc R U . . .
C20 C 0.510(2) 0.8922(17) 0.0783(6) 0.037(5) Uani 1 1 d . . . . .
H20A H 0.5500 0.8301 0.0960 0.056 Uiso 1 1 calc R U . . .
H20B H 0.5337 0.8806 0.0465 0.056 Uiso 1 1 calc R U . . .
H20C H 0.5586 0.9609 0.0887 0.056 Uiso 1 1 calc R U . . .
C21 C 0.023(2) 0.7825(16) 0.0638(7) 0.028(4) Uani 1 1 d . . . . .
C22 C -0.032(2) 0.8467(17) 0.1043(6) 0.036(5) Uani 1 1 d . . . . .
H22A H 0.0007 0.8087 0.1319 0.054 Uiso 1 1 calc R U . . .
H22B H 0.0124 0.9211 0.1038 0.054 Uiso 1 1 calc R U . . .
H22C H -0.1463 0.8518 0.1035 0.054 Uiso 1 1 calc R U . . .
C23 C -0.030(2) 0.8431(17) 0.0210(7) 0.038(5) Uani 1 1 d . . . . .
H23A H 0.0058 0.8022 -0.0054 0.057 Uiso 1 1 calc R U . . .
H23B H -0.1435 0.8482 0.0205 0.057 Uiso 1 1 calc R U . . .
H23C H 0.0152 0.9175 0.0208 0.057 Uiso 1 1 calc R U . . .
C24 C -0.066(3) 0.6708(18) 0.0657(7) 0.044(5) Uani 1 1 d . . . . .
H24A H -0.0355 0.6246 0.0403 0.065 Uiso 1 1 calc R U . . .
H24B H -0.0405 0.6327 0.0939 0.065 Uiso 1 1 calc R U . . .
H24C H -0.1784 0.6848 0.0643 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4745(18) 0.6970(11) 0.1579(5) 0.022(3) Uani 1 1 d . . . . .
C25 C 0.577(2) 0.7320(13) 0.1766(5) 0.019(3) Uani 1 1 d . . . . .
C26 C 0.708(2) 0.7759(16) 0.2030(5) 0.030(4) Uani 1 1 d . . . . .
H26A H 0.7167 0.8557 0.1982 0.046 Uiso 1 1 calc R U . . .
H26B H 0.8049 0.7399 0.1935 0.046 Uiso 1 1 calc R U . . .
H26C H 0.6912 0.7612 0.2350 0.046 Uiso 1 1 calc R U . . .
B1 B 0.793(3) 0.0814(17) 0.1738(7) 0.027(4) Uani 1 1 d . . . . .
F1 F 0.8373(13) 0.1786(9) 0.1972(4) 0.037(3) Uani 1 1 d . . . . .
F2 F 0.805(2) 0.1019(9) 0.1284(3) 0.056(3) Uani 1 1 d . . . . .
F3 F 0.9030(15) -0.0008(9) 0.1851(4) 0.043(3) Uani 1 1 d . . . . .
F4 F 0.6498(14) 0.0502(11) 0.1844(5) 0.051(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.091(14) . ?
Pt1 P2 2.328(4) . ?
Pt1 P1 2.345(4) . ?
Pt1 H1 1.3145 . ?
P1 C9 1.889(15) . ?
P1 C5 1.889(18) . ?
P1 C1 1.892(15) . ?
P2 C13 1.893(15) . ?
P2 C21 1.913(18) . ?
P2 C17 1.916(18) . ?
C1 C2 1.54(2) . ?
C1 C3 1.54(2) . ?
C1 C4 1.57(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.54(2) . ?
C5 C7 1.56(2) . ?
C5 C8 1.57(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.50(2) . ?
C9 C10 1.52(2) . ?
C9 C11 1.54(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.54(2) . ?
C13 C14 1.54(3) . ?
C13 C16 1.54(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.51(2) . ?
C17 C18 1.54(2) . ?
C17 C20 1.55(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.52(3) . ?
C21 C23 1.54(3) . ?
C21 C24 1.56(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 C25 1.12(2) . ?
C25 C26 1.47(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
B1 F4 1.33(2) . ?
B1 F2 1.38(2) . ?
B1 F3 1.41(2) . ?
B1 F1 1.42(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 P2 99.8(4) . . ?
N1 Pt1 P1 97.6(4) . . ?
P2 Pt1 P1 162.25(15) . . ?
N1 Pt1 H1 166.0 . . ?
P2 Pt1 H1 69.6 . . ?
P1 Pt1 H1 93.7 . . ?
C9 P1 C5 109.4(7) . . ?
C9 P1 C1 109.4(7) . . ?
C5 P1 C1 106.1(7) . . ?
C9 P1 Pt1 105.2(5) . . ?
C5 P1 Pt1 116.5(5) . . ?
C1 P1 Pt1 110.1(5) . . ?
C13 P2 C21 108.3(8) . . ?
C13 P2 C17 109.8(7) . . ?
C21 P2 C17 105.9(9) . . ?
C13 P2 Pt1 106.7(5) . . ?
C21 P2 Pt1 111.4(6) . . ?
C17 P2 Pt1 114.6(5) . . ?
C2 C1 C3 107.2(12) . . ?
C2 C1 C4 105.9(14) . . ?
C3 C1 C4 105.3(13) . . ?
C2 C1 P1 116.1(10) . . ?
C3 C1 P1 111.5(11) . . ?
C4 C1 P1 110.2(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 104.2(14) . . ?
C6 C5 C8 107.8(14) . . ?
C7 C5 C8 106.0(13) . . ?
C6 C5 P1 109.8(12) . . ?
C7 C5 P1 113.6(12) . . ?
C8 C5 P1 114.7(12) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C10 109.4(15) . . ?
C12 C9 C11 106.5(13) . . ?
C10 C9 C11 106.9(12) . . ?
C12 C9 P1 108.3(10) . . ?
C10 C9 P1 115.2(11) . . ?
C11 C9 P1 110.3(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 107.6(13) . . ?
C15 C13 C16 108.0(16) . . ?
C14 C13 C16 105.5(15) . . ?
C15 C13 P2 116.2(12) . . ?
C14 C13 P2 110.9(12) . . ?
C16 C13 P2 108.1(11) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.5(14) . . ?
C19 C17 C20 105.1(15) . . ?
C18 C17 C20 106.2(16) . . ?
C19 C17 P2 117.0(12) . . ?
C18 C17 P2 109.7(12) . . ?
C20 C17 P2 107.7(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 108.8(16) . . ?
C22 C21 C24 105.0(16) . . ?
C23 C21 C24 107.7(16) . . ?
C22 C21 P2 109.2(13) . . ?
C23 C21 P2 114.8(14) . . ?
C24 C21 P2 110.9(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N1 Pt1 173.4(15) . . ?
N1 C25 C26 177.4(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
F4 B1 F2 111.2(19) . . ?
F4 B1 F3 111.2(17) . . ?
F2 B1 F3 107.8(15) . . ?
F4 B1 F1 111.3(16) . . ?
F2 B1 F1 108.1(15) . . ?
F3 B1 F1 107.1(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 P1 C1 C2 -73.4(14) . . . . ?
C5 P1 C1 C2 44.5(14) . . . . ?
Pt1 P1 C1 C2 171.4(11) . . . . ?
C9 P1 C1 C3 163.5(11) . . . . ?
C5 P1 C1 C3 -78.6(12) . . . . ?
Pt1 P1 C1 C3 48.2(12) . . . . ?
C9 P1 C1 C4 46.9(12) . . . . ?
C5 P1 C1 C4 164.8(11) . . . . ?
Pt1 P1 C1 C4 -68.3(11) . . . . ?
C9 P1 C5 C6 164.5(12) . . . . ?
C1 P1 C5 C6 46.6(13) . . . . ?
Pt1 P1 C5 C6 -76.4(12) . . . . ?
C9 P1 C5 C7 -79.3(13) . . . . ?
C1 P1 C5 C7 162.8(11) . . . . ?
Pt1 P1 C5 C7 39.8(13) . . . . ?
C9 P1 C5 C8 42.9(13) . . . . ?
C1 P1 C5 C8 -75.1(12) . . . . ?
Pt1 P1 C5 C8 162.0(9) . . . . ?
C5 P1 C9 C12 163.6(12) . . . . ?
C1 P1 C9 C12 -80.6(13) . . . . ?
Pt1 P1 C9 C12 37.8(12) . . . . ?
C5 P1 C9 C10 -73.6(14) . . . . ?
C1 P1 C9 C10 42.2(15) . . . . ?
Pt1 P1 C9 C10 160.5(12) . . . . ?
C5 P1 C9 C11 47.5(12) . . . . ?
C1 P1 C9 C11 163.3(10) . . . . ?
Pt1 P1 C9 C11 -78.4(10) . . . . ?
C21 P2 C13 C15 75.3(16) . . . . ?
C17 P2 C13 C15 -40.0(17) . . . . ?
Pt1 P2 C13 C15 -164.7(13) . . . . ?
C21 P2 C13 C14 -48.0(14) . . . . ?
C17 P2 C13 C14 -163.2(12) . . . . ?
Pt1 P2 C13 C14 72.0(12) . . . . ?
C21 P2 C13 C16 -163.2(13) . . . . ?
C17 P2 C13 C16 81.6(13) . . . . ?
Pt1 P2 C13 C16 -43.1(13) . . . . ?

_refine_diff_density_max         5.440
_refine_diff_density_min         -3.319
_refine_diff_density_rms         0.284

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pt-H-PtBu3_2-H2O-BF4
_audit_block_doi                 10.5517/ccdc.csd.cc2jjppg
_database_code_depnum_ccdc_archive 'CCDC 2339746'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Pt-H_PtBu3_2-H2O [BF3]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H57 O P2 Pt, B F4'
_chemical_formula_sum            'C24 H57 B F4 O P2 Pt'
_chemical_formula_weight         705.53

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5231(4)
_cell_length_b                   16.5896(4)
_cell_length_c                   16.5713(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.800(2)
_cell_angle_gamma                90
_cell_volume                     3032.62(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5080
_cell_measurement_theta_min      1.776
_cell_measurement_theta_max      28.319

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    4.772
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.719
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_process_details   'SADABS, Bruker 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28688
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.776
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7528
_reflns_number_gt                5080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1998)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0125P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7528
_refine_ls_number_parameters     328
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0611
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.23617(2) 0.43361(2) 0.27035(2) 0.01353(5) Uani 1 1 d . . . . .
H1 H 0.167(5) 0.410(3) 0.187(3) 0.053(17) Uiso 1 1 d . . . . .
P1 P 0.08423(12) 0.36415(7) 0.30856(8) 0.0156(3) Uani 1 1 d . . . . .
P2 P 0.36016(12) 0.48869(7) 0.19551(8) 0.0146(3) Uani 1 1 d . . . . .
O1 O 0.3264(4) 0.4713(3) 0.4006(2) 0.0258(9) Uani 1 1 d . . . . .
H1A H 0.394(6) 0.443(4) 0.424(4) 0.07(2) Uiso 1 1 d . . . . .
H1B H 0.323(6) 0.524(4) 0.420(4) 0.09(3) Uiso 1 1 d . . . . .
C1 C 0.1508(5) 0.2997(3) 0.4065(3) 0.0220(12) Uani 1 1 d . . . . .
C2 C 0.0674(5) 0.2319(3) 0.4207(3) 0.0373(16) Uani 1 1 d . . . . .
H2A H 0.0490 0.1948 0.3727 0.056 Uiso 1 1 calc R U . . .
H2B H -0.0081 0.2553 0.4261 0.056 Uiso 1 1 calc R U . . .
H2C H 0.1083 0.2024 0.4724 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2699(5) 0.2629(3) 0.3995(3) 0.0321(15) Uani 1 1 d . . . . .
H3A H 0.3078 0.2314 0.4503 0.048 Uiso 1 1 calc R U . . .
H3B H 0.3249 0.3061 0.3938 0.048 Uiso 1 1 calc R U . . .
H3C H 0.2528 0.2277 0.3500 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1844(5) 0.3510(3) 0.4871(3) 0.0306(14) Uani 1 1 d . . . . .
H4A H 0.2240 0.3169 0.5356 0.046 Uiso 1 1 calc R U . . .
H4B H 0.1108 0.3746 0.4954 0.046 Uiso 1 1 calc R U . . .
H4C H 0.2398 0.3941 0.4818 0.046 Uiso 1 1 calc R U . . .
C5 C -0.0275(4) 0.4396(3) 0.3301(3) 0.0245(12) Uani 1 1 d . . . . .
C6 C -0.1045(5) 0.4760(3) 0.2473(4) 0.0376(16) Uani 1 1 d . . . . .
H6A H -0.1593 0.4347 0.2148 0.056 Uiso 1 1 calc R U . . .
H6B H -0.0515 0.4955 0.2148 0.056 Uiso 1 1 calc R U . . .
H6C H -0.1521 0.5209 0.2593 0.056 Uiso 1 1 calc R U . . .
C7 C -0.1139(5) 0.4052(3) 0.3783(4) 0.0380(16) Uani 1 1 d . . . . .
H7A H -0.1664 0.4484 0.3879 0.057 Uiso 1 1 calc R U . . .
H7B H -0.0659 0.3833 0.4326 0.057 Uiso 1 1 calc R U . . .
H7C H -0.1637 0.3623 0.3447 0.057 Uiso 1 1 calc R U . . .
C8 C 0.0451(5) 0.5094(3) 0.3822(4) 0.0351(15) Uani 1 1 d . . . . .
H8A H 0.0969 0.5338 0.3513 0.053 Uiso 1 1 calc R U . . .
H8B H 0.0955 0.4887 0.4364 0.053 Uiso 1 1 calc R U . . .
H8C H -0.0111 0.5500 0.3920 0.053 Uiso 1 1 calc R U . . .
C9 C -0.0014(5) 0.2931(3) 0.2198(3) 0.0256(13) Uani 1 1 d . . . . .
C10 C 0.0781(5) 0.2220(3) 0.2131(3) 0.0383(16) Uani 1 1 d . . . . .
H10A H 0.0868 0.1862 0.2615 0.057 Uiso 1 1 calc R U . . .
H10B H 0.1582 0.2415 0.2127 0.057 Uiso 1 1 calc R U . . .
H10C H 0.0407 0.1924 0.1609 0.057 Uiso 1 1 calc R U . . .
C11 C -0.1239(5) 0.2624(3) 0.2294(3) 0.0358(15) Uani 1 1 d . . . . .
H11A H -0.1575 0.2213 0.1865 0.054 Uiso 1 1 calc R U . . .
H11B H -0.1808 0.3076 0.2223 0.054 Uiso 1 1 calc R U . . .
H11C H -0.1108 0.2389 0.2856 0.054 Uiso 1 1 calc R U . . .
C12 C -0.0314(5) 0.3350(3) 0.1328(3) 0.0403(16) Uani 1 1 d . . . . .
H12A H 0.0436 0.3443 0.1176 0.060 Uiso 1 1 calc R U . . .
H12B H -0.0712 0.3868 0.1354 0.060 Uiso 1 1 calc R U . . .
H12C H -0.0857 0.3006 0.0902 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2571(5) 0.5341(3) 0.0938(3) 0.0202(12) Uani 1 1 d . . . . .
C14 C 0.1887(5) 0.4685(3) 0.0335(3) 0.0421(17) Uani 1 1 d . . . . .
H14A H 0.1206 0.4928 -0.0093 0.063 Uiso 1 1 calc R U . . .
H14B H 0.1581 0.4280 0.0653 0.063 Uiso 1 1 calc R U . . .
H14C H 0.2437 0.4427 0.0060 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1576(6) 0.5825(3) 0.1156(4) 0.0507(19) Uani 1 1 d . . . . .
H15A H 0.1938 0.6287 0.1508 0.076 Uiso 1 1 calc R U . . .
H15B H 0.1158 0.5481 0.1464 0.076 Uiso 1 1 calc R U . . .
H15C H 0.0994 0.6017 0.0636 0.076 Uiso 1 1 calc R U . . .
C16 C 0.3196(5) 0.5865(3) 0.0445(4) 0.0502(19) Uani 1 1 d . . . . .
H16A H 0.3871 0.5566 0.0338 0.075 Uiso 1 1 calc R U . . .
H16B H 0.3507 0.6352 0.0770 0.075 Uiso 1 1 calc R U . . .
H16C H 0.2616 0.6016 -0.0093 0.075 Uiso 1 1 calc R U . . .
C17 C 0.4504(5) 0.4033(3) 0.1674(3) 0.0204(12) Uani 1 1 d . . . . .
C18 C 0.5495(6) 0.3766(3) 0.2437(4) 0.061(2) Uani 1 1 d . . . . .
H18A H 0.5814 0.3244 0.2322 0.091 Uiso 1 1 calc R U . . .
H18B H 0.5168 0.3713 0.2919 0.091 Uiso 1 1 calc R U . . .
H18C H 0.6149 0.4166 0.2567 0.091 Uiso 1 1 calc DR U . . .
C19 C 0.5063(6) 0.4211(3) 0.0961(4) 0.064(2) Uani 1 1 d . . . . .
H19A H 0.5617 0.4670 0.1117 0.096 Uiso 1 1 calc R U . . .
H19B H 0.4418 0.4339 0.0445 0.096 Uiso 1 1 calc R U . . .
H19C H 0.5511 0.3737 0.0863 0.096 Uiso 1 1 calc R U . . .
C20 C 0.3701(5) 0.3286(3) 0.1413(4) 0.0485(19) Uani 1 1 d . . . . .
H20A H 0.4165 0.2858 0.1241 0.073 Uiso 1 1 calc R U . . .
H20B H 0.2994 0.3423 0.0940 0.073 Uiso 1 1 calc R U . . .
H20C H 0.3431 0.3100 0.1891 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4696(4) 0.5712(3) 0.2509(3) 0.0263(12) Uani 1 1 d . . . . .
C22 C 0.5430(5) 0.5436(3) 0.3378(3) 0.0448(17) Uani 1 1 d . . . . .
H22A H 0.5962 0.5875 0.3663 0.067 Uiso 1 1 calc R U . . .
H22B H 0.5923 0.4968 0.3325 0.067 Uiso 1 1 calc DR U . . .
H22C H 0.4881 0.5287 0.3708 0.067 Uiso 1 1 calc R U . . .
C23 C 0.3938(6) 0.6436(3) 0.2641(4) 0.054(2) Uani 1 1 d . U . . .
H23A H 0.3281 0.6247 0.2859 0.081 Uiso 1 1 calc R U . . .
H23B H 0.3594 0.6714 0.2103 0.081 Uiso 1 1 calc R U . . .
H23C H 0.4457 0.6810 0.3047 0.081 Uiso 1 1 calc R U . . .
C24 C 0.5630(6) 0.5987(3) 0.2066(4) 0.054(2) Uani 1 1 d . . . . .
H24A H 0.5208 0.6200 0.1507 0.081 Uiso 1 1 calc R U . . .
H24B H 0.6134 0.5528 0.2008 0.081 Uiso 1 1 calc R U . . .
H24C H 0.6145 0.6409 0.2402 0.081 Uiso 1 1 calc R U . . .
B1 B 0.3738(7) 0.6682(4) 0.4981(5) 0.0324(17) Uani 1 1 d . . . . .
F2 F 0.2835(3) 0.62663(19) 0.4398(2) 0.0571(11) Uani 1 1 d . . . . .
F3 F 0.3314(4) 0.6964(2) 0.5614(2) 0.0703(13) Uani 1 1 d . . . . .
F4 F 0.4155(4) 0.72906(18) 0.4604(2) 0.0628(12) Uani 1 1 d . . . . .
F5 F 0.4664(3) 0.6129(2) 0.5302(2) 0.0610(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 2.199(4) . ?
Pt1 P1 2.3313(13) . ?
Pt1 P2 2.3320(12) . ?
Pt1 H1 1.43(5) . ?
P1 C5 1.902(5) . ?
P1 C1 1.910(5) . ?
P1 C9 1.921(5) . ?
P2 C17 1.893(5) . ?
P2 C21 1.907(5) . ?
P2 C13 1.914(5) . ?
P2 H1 2.55(5) . ?
O1 H1A 0.89(6) . ?
O1 H1B 0.93(6) . ?
C1 C3 1.536(7) . ?
C1 C2 1.541(6) . ?
C1 C4 1.536(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.526(7) . ?
C5 C8 1.539(7) . ?
C5 C7 1.552(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.517(7) . ?
C9 C12 1.547(7) . ?
C9 C11 1.552(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.511(6) . ?
C13 C15 1.526(7) . ?
C13 C14 1.532(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.505(8) . ?
C17 C19 1.530(6) . ?
C17 C20 1.532(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.516(7) . ?
C21 C23 1.537(7) . ?
C21 C24 1.537(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B1 F4 1.347(7) . ?
B1 F3 1.361(7) . ?
B1 F2 1.383(7) . ?
B1 F5 1.392(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 P1 93.04(10) . . ?
O1 Pt1 P2 102.83(10) . . ?
P1 Pt1 P2 164.10(5) . . ?
O1 Pt1 H1 175(2) . . ?
P1 Pt1 H1 82.9(19) . . ?
P2 Pt1 H1 81.3(19) . . ?
C5 P1 C1 109.6(2) . . ?
C5 P1 C9 108.8(2) . . ?
C1 P1 C9 107.4(2) . . ?
C5 P1 Pt1 109.17(16) . . ?
C1 P1 Pt1 111.05(16) . . ?
C9 P1 Pt1 110.81(16) . . ?
C17 P2 C21 108.8(2) . . ?
C17 P2 C13 108.8(2) . . ?
C21 P2 C13 107.3(2) . . ?
C17 P2 Pt1 107.59(16) . . ?
C21 P2 Pt1 116.54(16) . . ?
C13 P2 Pt1 107.64(16) . . ?
C17 P2 H1 97.8(10) . . ?
C21 P2 H1 147.1(11) . . ?
C13 P2 H1 81.0(11) . . ?
Pt1 P2 H1 33.8(11) . . ?
Pt1 O1 H1A 112(4) . . ?
Pt1 O1 H1B 123(4) . . ?
H1A O1 H1B 117(6) . . ?
C3 C1 C2 109.4(4) . . ?
C3 C1 C4 106.3(4) . . ?
C2 C1 C4 106.5(4) . . ?
C3 C1 P1 107.8(3) . . ?
C2 C1 P1 115.1(4) . . ?
C4 C1 P1 111.5(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C8 106.7(4) . . ?
C6 C5 C7 108.4(4) . . ?
C8 C5 C7 108.3(4) . . ?
C6 C5 P1 109.9(4) . . ?
C8 C5 P1 108.2(3) . . ?
C7 C5 P1 115.1(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C12 105.0(4) . . ?
C10 C9 C11 109.8(4) . . ?
C12 C9 C11 106.2(4) . . ?
C10 C9 P1 110.2(4) . . ?
C12 C9 P1 111.4(3) . . ?
C11 C9 P1 113.8(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C15 109.5(4) . . ?
C16 C13 C14 107.0(5) . . ?
C15 C13 C14 104.4(5) . . ?
C16 C13 P2 115.5(4) . . ?
C15 C13 P2 108.4(4) . . ?
C14 C13 P2 111.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 108.6(5) . . ?
C18 C17 C20 104.4(4) . . ?
C19 C17 C20 107.0(5) . . ?
C18 C17 P2 110.6(4) . . ?
C19 C17 P2 115.5(3) . . ?
C20 C17 P2 110.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 106.5(5) . . ?
C22 C21 C24 105.5(5) . . ?
C23 C21 C24 110.0(5) . . ?
C22 C21 P2 110.5(4) . . ?
C23 C21 P2 107.8(3) . . ?
C24 C21 P2 116.1(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F4 B1 F3 110.9(5) . . ?
F4 B1 F2 110.3(6) . . ?
F3 B1 F2 110.2(6) . . ?
F4 B1 F5 109.5(6) . . ?
F3 B1 F5 109.8(6) . . ?
F2 B1 F5 106.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P2 C17 C18 52.4(5) . . . . ?
C13 P2 C17 C18 168.9(4) . . . . ?
Pt1 P2 C17 C18 -74.7(4) . . . . ?
C21 P2 C17 C19 -71.4(5) . . . . ?
C13 P2 C17 C19 45.1(5) . . . . ?
Pt1 P2 C17 C19 161.5(4) . . . . ?
C21 P2 C17 C20 167.3(4) . . . . ?
C13 P2 C17 C20 -76.2(4) . . . . ?
Pt1 P2 C17 C20 40.2(4) . . . . ?

_refine_diff_density_max         1.218
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.188

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Pt-H-PtBu3_2-BF4
_audit_block_doi                 10.5517/ccdc.csd.cc2jjpqh
_database_code_depnum_ccdc_archive 'CCDC 2339747'
loop_
_audit_author_name
_audit_author_address
'Wolfgang Frey'
;University of Stuttgart
Germany
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Pt-H_PtBu3_2 [BF3]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H55 P2 Pt, B F4, 2(C H2 Cl2)'
_chemical_formula_sum            'C26 H59 B Cl4 F4 P2 Pt'
_chemical_formula_weight         857.37

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.1587(3)
_cell_length_b                   19.7667(5)
_cell_length_c                   16.9439(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.6660(10)
_cell_angle_gamma                90
_cell_volume                     3712.06(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8774
_cell_measurement_theta_min      2.061
_cell_measurement_theta_max      28.305

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.124
_exptl_absorpt_coefficient_mu    4.190
_shelx_estimated_absorpt_T_min   0.430
_shelx_estimated_absorpt_T_max   0.625
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4984
_exptl_absorpt_correction_T_max  0.7191
_exptl_absorpt_process_details   'SADABS, Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31125
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9210
_reflns_number_gt                8774
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.1868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.502(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9210
_refine_ls_number_parameters     432
_refine_ls_number_restraints     104
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0523
_refine_ls_wR_factor_gt          0.0512
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.38421(5) 0.50792(2) 0.44311(4) 0.02293(5) Uani 1 1 d . . . . .
H1 H 0.398(5) 0.484(2) 0.501(3) 0.019(13) Uiso 1 1 d . . . . .
P1 P 0.21028(13) 0.44844(6) 0.40040(9) 0.0247(3) Uani 1 1 d . . . . .
P2 P 0.55916(13) 0.56655(6) 0.48610(9) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.2507(5) 0.3698(3) 0.3458(3) 0.0324(12) Uani 1 1 d . . . . .
C2 C 0.1468(6) 0.3195(3) 0.3260(4) 0.0431(15) Uani 1 1 d . . . . .
H2A H 0.0796 0.3423 0.2944 0.065 Uiso 1 1 calc R U . . .
H2B H 0.1199 0.3026 0.3754 0.065 Uiso 1 1 calc R U . . .
H2C H 0.1746 0.2816 0.2957 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3557(5) 0.3327(3) 0.3948(4) 0.0447(15) Uani 1 1 d . . . . .
H3A H 0.3744 0.2911 0.3672 0.067 Uiso 1 1 calc R U . . .
H3B H 0.3325 0.3214 0.4472 0.067 Uiso 1 1 calc R U . . .
H3C H 0.4269 0.3621 0.4010 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2983(6) 0.3890(3) 0.2679(4) 0.0457(16) Uani 1 1 d . . . . .
H4A H 0.3271 0.3483 0.2429 0.069 Uiso 1 1 calc R U . . .
H4B H 0.3649 0.4212 0.2786 0.069 Uiso 1 1 calc R U . . .
H4C H 0.2333 0.4098 0.2321 0.069 Uiso 1 1 calc R U . . .
C5 C 0.1218(5) 0.4246(3) 0.4857(3) 0.0325(12) Uani 1 1 d . . . . .
C6 C 0.1847(6) 0.3645(3) 0.5318(4) 0.0421(15) Uani 1 1 d . . . . .
H6A H 0.1430 0.3543 0.5782 0.063 Uiso 1 1 calc R U . . .
H6B H 0.2689 0.3763 0.5493 0.063 Uiso 1 1 calc R U . . .
H6C H 0.1820 0.3247 0.4971 0.063 Uiso 1 1 calc R U . . .
C7 C -0.0092(5) 0.4057(3) 0.4605(4) 0.0430(15) Uani 1 1 d . . . . .
H7A H -0.0485 0.3945 0.5076 0.065 Uiso 1 1 calc R U . . .
H7B H -0.0125 0.3665 0.4249 0.065 Uiso 1 1 calc R U . . .
H7C H -0.0510 0.4440 0.4326 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1281(7) 0.4836(3) 0.5454(4) 0.0430(15) Uani 1 1 d . . . . .
H8A H 0.0823 0.5222 0.5213 0.064 Uiso 1 1 calc R U . . .
H8B H 0.2125 0.4969 0.5596 0.064 Uiso 1 1 calc R U . . .
H8C H 0.0935 0.4693 0.5933 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1171(14) 0.5088(4) 0.3308(10) 0.030(3) Uani 1 1 d . . . . .
C10 C 0.0206(6) 0.4763(4) 0.2714(4) 0.0486(16) Uani 1 1 d . . . . .
H10A H -0.0333 0.4488 0.3000 0.073 Uiso 1 1 calc R U . . .
H10B H 0.0594 0.4475 0.2347 0.073 Uiso 1 1 calc R U . . .
H10C H -0.0261 0.5117 0.2413 0.073 Uiso 1 1 calc R U . . .
C11 C 0.0620(5) 0.5636(3) 0.3777(4) 0.0394(14) Uani 1 1 d . . . . .
H11A H 0.0247 0.5980 0.3412 0.059 Uiso 1 1 calc R U . . .
H11B H 0.1251 0.5845 0.4149 0.059 Uiso 1 1 calc R U . . .
H11C H 0.0005 0.5436 0.4074 0.059 Uiso 1 1 calc R U . . .
C12 C 0.2092(7) 0.5464(4) 0.2832(4) 0.0528(17) Uani 1 1 d . . . . .
H12A H 0.1672 0.5817 0.2501 0.079 Uiso 1 1 calc R U . . .
H12B H 0.2456 0.5140 0.2493 0.079 Uiso 1 1 calc R U . . .
H12C H 0.2725 0.5671 0.3204 0.079 Uiso 1 1 calc R U . . .
C13 C 0.6447(5) 0.5904(3) 0.4000(3) 0.0295(11) Uani 1 1 d . . . . .
C14 C 0.5551(6) 0.6132(3) 0.3291(4) 0.0415(14) Uani 1 1 d . . . . .
H14A H 0.5194 0.6567 0.3415 0.062 Uiso 1 1 calc R U . . .
H14B H 0.4912 0.5793 0.3187 0.062 Uiso 1 1 calc R U . . .
H14C H 0.5976 0.6182 0.2820 0.062 Uiso 1 1 calc R U . . .
C15 C 0.7067(6) 0.5269(3) 0.3700(4) 0.0393(13) Uani 1 1 d . . . . .
H15A H 0.6478 0.4900 0.3614 0.059 Uiso 1 1 calc R U . . .
H15B H 0.7731 0.5129 0.4096 0.059 Uiso 1 1 calc R U . . .
H15C H 0.7385 0.5374 0.3198 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7405(5) 0.6458(3) 0.4185(4) 0.0433(15) Uani 1 1 d . . . . .
H16A H 0.7840 0.6527 0.3721 0.065 Uiso 1 1 calc R U . . .
H16B H 0.7975 0.6319 0.4640 0.065 Uiso 1 1 calc R U . . .
H16C H 0.7011 0.6881 0.4312 0.065 Uiso 1 1 calc R U . . .
C17 C 0.6540(16) 0.5116(5) 0.5605(10) 0.035(3) Uani 1 1 d . . . . .
C18 C 0.6603(6) 0.4390(3) 0.5256(4) 0.0461(16) Uani 1 1 d . . . . .
H18A H 0.7123 0.4107 0.5626 0.069 Uiso 1 1 calc R U . . .
H18B H 0.6935 0.4412 0.4746 0.069 Uiso 1 1 calc R U . . .
H18C H 0.5790 0.4196 0.5176 0.069 Uiso 1 1 calc R U . . .
C19 C 0.5988(7) 0.5052(3) 0.6372(4) 0.0457(16) Uani 1 1 d . . . . .
H19A H 0.5139 0.4921 0.6257 0.069 Uiso 1 1 calc R U . . .
H19B H 0.6044 0.5487 0.6652 0.069 Uiso 1 1 calc R U . . .
H19C H 0.6423 0.4707 0.6707 0.069 Uiso 1 1 calc R U . . .
C20 C 0.7871(6) 0.5375(4) 0.5792(4) 0.0521(17) Uani 1 1 d . . . . .
H20A H 0.7868 0.5833 0.6013 0.078 Uiso 1 1 calc R U . . .
H20B H 0.8258 0.5382 0.5302 0.078 Uiso 1 1 calc R U . . .
H20C H 0.8319 0.5073 0.6178 0.078 Uiso 1 1 calc R U . . .
C21 C 0.5096(5) 0.6456(3) 0.5359(3) 0.0342(13) Uani 1 1 d . . . . .
C22 C 0.4556(6) 0.6964(3) 0.4735(4) 0.0414(14) Uani 1 1 d . . . . .
H22A H 0.4199 0.7342 0.4999 0.062 Uiso 1 1 calc R U . . .
H22B H 0.3932 0.6741 0.4371 0.062 Uiso 1 1 calc R U . . .
H22C H 0.5193 0.7135 0.4435 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4040(7) 0.6259(4) 0.5826(5) 0.063(2) Uani 1 1 d . . . . .
H23A H 0.3738 0.6663 0.6073 0.095 Uiso 1 1 calc R U . . .
H23B H 0.4322 0.5930 0.6239 0.095 Uiso 1 1 calc R U . . .
H23C H 0.3390 0.6058 0.5462 0.095 Uiso 1 1 calc R U . . .
C24 C 0.6073(8) 0.6803(3) 0.5918(4) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.6752 0.6921 0.5627 0.093 Uiso 1 1 calc R U . . .
H24B H 0.6351 0.6496 0.6356 0.093 Uiso 1 1 calc R U . . .
H24C H 0.5744 0.7215 0.6133 0.093 Uiso 1 1 calc R U . . .
B1 B 0.8860(8) 0.3279(3) 0.6870(5) 0.0368(14) Uani 1 1 d . . . . .
F1 F 0.8296(14) 0.3838(5) 0.7116(7) 0.059(3) Uani 0.68(3) 1 d . U P A 1
F2 F 1.0116(8) 0.3421(7) 0.6946(9) 0.066(3) Uani 0.68(3) 1 d . U P A 1
F3 F 0.8529(11) 0.3134(7) 0.6071(5) 0.054(3) Uani 0.68(3) 1 d . U P A 1
F4 F 0.8714(19) 0.2725(6) 0.7316(9) 0.087(4) Uani 0.68(3) 1 d . U P A 1
F1A F 0.780(3) 0.359(2) 0.7055(14) 0.075(9) Uani 0.32(3) 1 d . U P A 2
F2A F 0.955(4) 0.3683(17) 0.6652(15) 0.098(13) Uani 0.32(3) 1 d . U P A 2
F3A F 0.835(3) 0.2839(19) 0.629(3) 0.090(11) Uani 0.32(3) 1 d . U P A 2
F4A F 0.926(3) 0.2923(18) 0.7573(18) 0.093(9) Uani 0.32(3) 1 d . U P A 2
C1X C 0.6735(9) 0.2643(5) 0.3098(6) 0.082(3) Uani 1 1 d . U . . .
H1X1 H 0.6013 0.2635 0.2699 0.099 Uiso 1 1 calc R U . B 1
H1X2 H 0.6610 0.2303 0.3510 0.099 Uiso 1 1 calc R U . B 1
Cl1X Cl 0.6831(6) 0.3383(5) 0.3510(8) 0.247(7) Uani 0.649(5) 1 d . U P C 1
Cl2X Cl 0.7968(3) 0.24034(18) 0.2640(2) 0.0735(12) Uani 0.649(5) 1 d . U P C 1
Cl1W Cl 0.6478(8) 0.2481(5) 0.4026(5) 0.108(3) Uani 0.351(5) 1 d . U P C 2
Cl2W Cl 0.7300(16) 0.3484(5) 0.3066(6) 0.173(8) Uani 0.351(5) 1 d . U P C 2
C1Y C 0.5883(11) 0.2509(5) 0.5941(8) 0.113(4) Uani 1 1 d . U . . .
H1Y1 H 0.6631 0.2558 0.6313 0.136 Uiso 1 1 calc R U . D 1
H1Y2 H 0.6028 0.2705 0.5423 0.136 Uiso 1 1 calc R U . D 1
Cl1Y Cl 0.5512(5) 0.1658(2) 0.5825(5) 0.099(2) Uani 0.638(13) 1 d . U P E 1
Cl1Z Cl 0.5653(7) 0.1919(5) 0.5187(8) 0.097(5) Uani 0.362(13) 1 d . U P E 2
Cl2Y Cl 0.4765(4) 0.2915(2) 0.6294(2) 0.1449(16) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 P1 2.3123(16) . ?
Pt1 P2 2.3140(16) . ?
Pt1 H1 1.08(6) . ?
P1 C1 1.891(6) . ?
P1 C9 1.901(15) . ?
P1 C5 1.901(6) . ?
P2 C21 1.889(5) . ?
P2 C17 1.892(14) . ?
P2 C13 1.893(5) . ?
C1 C4 1.528(8) . ?
C1 C2 1.533(8) . ?
C1 C3 1.540(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.521(8) . ?
C5 C8 1.540(8) . ?
C5 C6 1.546(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.514(13) . ?
C9 C10 1.528(17) . ?
C9 C12 1.565(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.538(8) . ?
C13 C14 1.539(8) . ?
C13 C15 1.549(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.51(2) . ?
C17 C18 1.557(12) . ?
C17 C20 1.568(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.522(9) . ?
C21 C22 1.530(8) . ?
C21 C23 1.544(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B1 F2A 1.196(19) . ?
B1 F4 1.349(12) . ?
B1 F1 1.362(13) . ?
B1 F3A 1.39(3) . ?
B1 F3 1.391(13) . ?
B1 F1A 1.41(2) . ?
B1 F4A 1.41(2) . ?
B1 F2 1.422(11) . ?
C1X Cl1X 1.618(10) . ?
C1X Cl1W 1.662(13) . ?
C1X Cl2X 1.723(10) . ?
C1X Cl2W 1.781(12) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?
C1Y Cl2Y 1.654(12) . ?
C1Y Cl1Z 1.728(13) . ?
C1Y Cl1Y 1.739(11) . ?
C1Y H1Y1 0.9900 . ?
C1Y H1Y2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P2 179.49(6) . . ?
P1 Pt1 H1 95(3) . . ?
P2 Pt1 H1 85(3) . . ?
C1 P1 C9 110.9(4) . . ?
C1 P1 C5 110.0(2) . . ?
C9 P1 C5 109.4(5) . . ?
C1 P1 Pt1 109.40(18) . . ?
C9 P1 Pt1 104.7(4) . . ?
C5 P1 Pt1 112.28(19) . . ?
C21 P2 C17 110.3(5) . . ?
C21 P2 C13 109.7(2) . . ?
C17 P2 C13 111.3(6) . . ?
C21 P2 Pt1 105.97(19) . . ?
C17 P2 Pt1 108.0(4) . . ?
C13 P2 Pt1 111.37(18) . . ?
C4 C1 C2 107.6(5) . . ?
C4 C1 C3 105.4(5) . . ?
C2 C1 C3 108.5(5) . . ?
C4 C1 P1 110.2(4) . . ?
C2 C1 P1 115.0(4) . . ?
C3 C1 P1 109.7(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C8 109.9(5) . . ?
C7 C5 C6 108.5(5) . . ?
C8 C5 C6 105.5(5) . . ?
C7 C5 P1 114.5(4) . . ?
C8 C5 P1 108.9(4) . . ?
C6 C5 P1 109.2(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C10 110.4(11) . . ?
C11 C9 C12 105.2(6) . . ?
C10 C9 C12 108.3(11) . . ?
C11 C9 P1 110.4(10) . . ?
C10 C9 P1 115.9(6) . . ?
C12 C9 P1 105.8(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C14 108.9(5) . . ?
C16 C13 C15 108.5(5) . . ?
C14 C13 C15 104.8(5) . . ?
C16 C13 P2 114.9(4) . . ?
C14 C13 P2 109.6(4) . . ?
C15 C13 P2 109.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 106.9(9) . . ?
C19 C17 C20 109.0(11) . . ?
C18 C17 C20 107.1(10) . . ?
C19 C17 P2 111.7(10) . . ?
C18 C17 P2 108.8(9) . . ?
C20 C17 P2 113.0(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 109.3(5) . . ?
C24 C21 C23 109.2(6) . . ?
C22 C21 C23 104.9(5) . . ?
C24 C21 P2 115.2(5) . . ?
C22 C21 P2 110.3(4) . . ?
C23 C21 P2 107.5(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F4 B1 F1 113.4(10) . . ?
F2A B1 F3A 115(2) . . ?
F4 B1 F3 110.1(8) . . ?
F1 B1 F3 112.6(8) . . ?
F2A B1 F1A 111.0(18) . . ?
F3A B1 F1A 99(2) . . ?
F2A B1 F4A 116.5(18) . . ?
F3A B1 F4A 110.5(16) . . ?
F1A B1 F4A 103.0(17) . . ?
F4 B1 F2 107.0(8) . . ?
F1 B1 F2 107.3(8) . . ?
F3 B1 F2 106.0(8) . . ?
Cl1X C1X Cl2X 115.3(6) . . ?
Cl1W C1X Cl2W 108.0(7) . . ?
Cl1X C1X H1X1 108.5 . . ?
Cl2X C1X H1X1 108.5 . . ?
Cl1X C1X H1X2 108.5 . . ?
Cl2X C1X H1X2 108.5 . . ?
H1X1 C1X H1X2 107.5 . . ?
Cl2Y C1Y Cl1Z 122.8(8) . . ?
Cl2Y C1Y Cl1Y 109.3(8) . . ?
Cl2Y C1Y H1Y1 109.8 . . ?
Cl1Y C1Y H1Y1 109.8 . . ?
Cl2Y C1Y H1Y2 109.8 . . ?
Cl1Y C1Y H1Y2 109.8 . . ?
H1Y1 C1Y H1Y2 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 P1 C1 C4 47.2(7) . . . . ?
C5 P1 C1 C4 168.4(4) . . . . ?
Pt1 P1 C1 C4 -67.8(4) . . . . ?
C9 P1 C1 C2 -74.6(6) . . . . ?
C5 P1 C1 C2 46.6(5) . . . . ?
Pt1 P1 C1 C2 170.4(4) . . . . ?
C9 P1 C1 C3 162.7(6) . . . . ?
C5 P1 C1 C3 -76.1(4) . . . . ?
Pt1 P1 C1 C3 47.7(4) . . . . ?
C21 P2 C13 C16 46.3(5) . . . . ?
C17 P2 C13 C16 -76.2(6) . . . . ?
Pt1 P2 C13 C16 163.3(4) . . . . ?
C21 P2 C13 C14 -76.7(4) . . . . ?
C17 P2 C13 C14 160.9(5) . . . . ?
Pt1 P2 C13 C14 40.3(4) . . . . ?
C21 P2 C13 C15 168.8(4) . . . . ?
C17 P2 C13 C15 46.4(6) . . . . ?
Pt1 P2 C13 C15 -74.2(4) . . . . ?
C21 P2 C17 C19 45.2(9) . . . . ?
C13 P2 C17 C19 167.3(6) . . . . ?
Pt1 P2 C17 C19 -70.2(8) . . . . ?
C21 P2 C17 C18 163.0(8) . . . . ?
C13 P2 C17 C18 -74.9(10) . . . . ?
Pt1 P2 C17 C18 47.6(11) . . . . ?
C21 P2 C17 C20 -78.2(10) . . . . ?
C13 P2 C17 C20 43.9(10) . . . . ?
Pt1 P2 C17 C20 166.4(8) . . . . ?
C17 P2 C21 C24 44.1(7) . . . . ?
C13 P2 C21 C24 -78.9(5) . . . . ?
Pt1 P2 C21 C24 160.8(4) . . . . ?
C17 P2 C21 C22 168.4(7) . . . . ?
C13 P2 C21 C22 45.4(5) . . . . ?
Pt1 P2 C21 C22 -74.9(4) . . . . ?
C17 P2 C21 C23 -77.8(7) . . . . ?
C13 P2 C21 C23 159.2(4) . . . . ?
Pt1 P2 C21 C23 38.9(5) . . . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.077

