# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1584627'
_audit_update_record             
;
2017-11-08 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;

_audit_creation_date             2017-10-24T11:30:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C22 H28 P2 Pt1'
_chemical_formula_sum            'C22 H28 P2 Pt'
_chemical_formula_weight         549.47

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.4379(18)
_cell_length_b                   5.7868(5)
_cell_length_c                   17.4740(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.709(3)
_cell_angle_gamma                90
_cell_volume                     2201.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    172(2)
_cell_measurement_reflns_used    8130
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.37
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.101
_shelx_estimated_absorpt_T_max   0.422

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      172(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      0.032934
_diffrn_orient_matrix_ub_12      -0.021767
_diffrn_orient_matrix_ub_13      0.044735
_diffrn_orient_matrix_ub_21      -0.010945
_diffrn_orient_matrix_ub_22      -0.169951
_diffrn_orient_matrix_ub_23      -0.004493
_diffrn_orient_matrix_ub_31      0.050889
_diffrn_orient_matrix_ub_32      -0.022464
_diffrn_orient_matrix_ub_33      -0.009357
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_number            14221
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         0.935
_diffrn_reflns_theta_max         26.503
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_coverage         0
_reflns_number_total             14221
_reflns_number_gt                11547
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0617P)²+6.2347P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14221
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1565
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.211
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.118
_refine_diff_density_min         -2.62
_refine_diff_density_rms         0.229

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5638(3) 0.5876(13) 0.9543(5) 0.0214(17) Uani 1 1 d . . . . .
C2 C 0.6032(4) 0.6391(13) 0.9289(4) 0.0219(17) Uani 1 1 d . . . . .
C3 C 0.6539(3) 0.7006(13) 0.9056(4) 0.0224(17) Uani 1 1 d . . . . .
C4 C 0.6771(5) 0.5450(15) 0.8633(7) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.658186 0.398244 0.847694 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7272(5) 0.6033(19) 0.8442(6) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.741946 0.496928 0.814427 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7565(4) 0.8135(19) 0.8675(6) 0.051(3) Uani 1 1 d . . . . .
H6 H 0.791433 0.851593 0.854889 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7336(6) 0.9667(17) 0.9095(9) 0.046(4) Uani 1 1 d . . . . .
H7 H 0.753305 1.111723 0.926182 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6830(4) 0.9131(14) 0.9277(5) 0.0282(18) Uani 1 1 d . . . . .
H8 H 0.667663 1.022792 0.955667 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3930(4) 0.0927(16) 0.8866(6) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.370899 0.028126 0.831749 0.063 Uiso 1 1 calc R U . . .
H9B H 0.363615 0.165105 0.907176 0.063 Uiso 1 1 calc R U . . .
H9C H 0.414949 -0.031162 0.924235 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4009(6) 0.5034(12) 0.8015(8) 0.044(4) Uani 1 1 d . . . . .
H10A H 0.378726 0.417022 0.750924 0.066 Uiso 1 1 calc R U . . .
H10B H 0.427658 0.618132 0.790488 0.066 Uiso 1 1 calc R U . . .
H10C H 0.371345 0.582064 0.82017 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4923(4) 0.1551(14) 0.8326(5) 0.036(2) Uani 1 1 d . . . . .
H11A H 0.513168 0.023779 0.867063 0.054 Uiso 1 1 calc R U . . .
H11B H 0.522989 0.260773 0.82635 0.054 Uiso 1 1 calc R U . . .
H11C H 0.465497 0.09891 0.778301 0.054 Uiso 1 1 calc R U . . .
C12 C 0.9346(5) 0.4689(12) 0.3886(6) 0.023(2) Uani 1 1 d . . . . .
C13 C 0.8938(5) 0.4477(15) 0.3208(6) 0.025(2) Uani 1 1 d . . . . .
C14 C 0.8443(4) 0.4245(14) 0.2446(5) 0.0212(17) Uani 1 1 d . . . . .
C15 C 0.8280(4) 0.6033(14) 0.1847(5) 0.0289(19) Uani 1 1 d . . . . .
H15 H 0.851883 0.740705 0.195523 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7794(5) 0.5837(18) 0.1125(6) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.770272 0.705502 0.073348 0.05 Uiso 1 1 calc R U . . .
C17 C 0.7423(4) 0.3851(17) 0.0950(6) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.707325 0.372671 0.045469 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7585(4) 0.2071(15) 0.1526(5) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.734567 0.069851 0.141634 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8084(3) 0.2262(14) 0.2251(5) 0.0259(17) Uani 1 1 d . . . . .
H19 H 0.818598 0.100551 0.26274 0.031 Uiso 1 1 calc R U . . .
C20 C 1.1079(4) 0.9288(15) 0.5117(6) 0.038(2) Uani 1 1 d . . . . .
H20A H 1.134602 0.99111 0.484724 0.057 Uiso 1 1 calc R U . . .
H20B H 1.133 0.849157 0.562502 0.057 Uiso 1 1 calc R U . . .
H20C H 1.085359 1.055437 0.524854 0.057 Uiso 1 1 calc R U . . .
C21 C 1.0113(4) 0.9042(16) 0.3564(6) 0.041(2) Uani 1 1 d . . . . .
H21A H 0.987926 1.020651 0.373252 0.061 Uiso 1 1 calc R U . . .
H21B H 0.982909 0.805844 0.313421 0.061 Uiso 1 1 calc R U . . .
H21C H 1.039466 0.981301 0.33485 0.061 Uiso 1 1 calc R U . . .
C22 C 1.1017(6) 0.5498(15) 0.4058(8) 0.046(3) Uani 1 1 d . . . . .
H22A H 1.125303 0.64816 0.382631 0.069 Uiso 1 1 calc R U . . .
H22B H 1.075279 0.446161 0.362972 0.069 Uiso 1 1 calc R U . . .
H22C H 1.129931 0.458056 0.451191 0.069 Uiso 1 1 calc R U . . .
P1 P 0.44698(9) 0.3055(3) 0.88072(12) 0.0212(5) Uani 1 1 d . . . . .
P3 P 1.05466(9) 0.7290(4) 0.44398(12) 0.0210(4) Uani 1 1 d . . . . .
Pt1 Pt 0.5 0.5 1 0.01719(18) Uani 1 2 d S . P . .
Pt2 Pt 1 0.5 0.5 0.01715(18) Uani 1 2 d S . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.201(10) . ?
C1 Pt1 2.002(7) . ?
C2 C3 1.438(9) . ?
C3 C8 1.390(11) . ?
C3 C4 1.395(11) . ?
C4 C5 1.377(13) . ?
C4 H4 0.95 . ?
C5 C6 1.382(14) . ?
C5 H5 0.95 . ?
C6 C7 1.379(16) . ?
C6 H6 0.95 . ?
C7 C8 1.372(14) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 P1 1.796(8) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 P1 1.814(10) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 P1 1.804(7) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.223(14) . ?
C12 Pt2 1.991(11) . ?
C13 C14 1.412(13) . ?
C14 C19 1.389(11) . ?
C14 C15 1.420(11) . ?
C15 C16 1.357(13) . ?
C15 H15 0.95 . ?
C16 C17 1.404(15) . ?
C16 H16 0.95 . ?
C17 C18 1.391(12) . ?
C17 H17 0.95 . ?
C18 C19 1.374(11) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 P3 1.789(9) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 P3 1.804(9) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 P3 1.811(9) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
P1 Pt1 2.2889(19) . ?
P3 Pt2 2.2987(18) . ?

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
C2 C1 Pt1 178.3(7) . . ?
C1 C2 C3 175.2(8) . . ?
C8 C3 C4 118.1(8) . . ?
C8 C3 C2 120.8(7) . . ?
C4 C3 C2 121.0(7) . . ?
C5 C4 C3 120.2(9) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.3(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C7 C6 C5 118.3(9) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C8 C7 C6 121.1(10) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 120.9(9) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Pt2 178.8(8) . . ?
C12 C13 C14 176.9(10) . . ?
C19 C14 C13 121.5(8) . . ?
C19 C14 C15 116.6(8) . . ?
C13 C14 C15 121.9(8) . . ?
C16 C15 C14 121.9(8) . . ?
C16 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
C15 C16 C17 120.7(9) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 117.9(9) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C19 C18 C17 121.2(8) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C14 121.6(8) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
P3 C20 H20A 109.5 . . ?
P3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P3 C21 H21A 109.5 . . ?
P3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P3 C22 H22A 109.5 . . ?
P3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 P1 C11 104.2(4) . . ?
C9 P1 C10 104.1(6) . . ?
C11 P1 C10 103.7(5) . . ?
C9 P1 Pt1 116.2(3) . . ?
C11 P1 Pt1 116.5(3) . . ?
C10 P1 Pt1 110.7(3) . . ?
C20 P3 C21 103.6(5) . . ?
C20 P3 C22 104.0(5) . . ?
C21 P3 C22 103.8(5) . . ?
C20 P3 Pt2 117.0(3) . . ?
C21 P3 Pt2 117.2(3) . . ?
C22 P3 Pt2 109.7(3) . . ?
C1 Pt1 C1 180.0(4) 3_667 . ?
C1 Pt1 P1 89.7(2) 3_667 3_667 ?
C1 Pt1 P1 90.3(2) . 3_667 ?
C1 Pt1 P1 90.3(2) 3_667 . ?
C1 Pt1 P1 89.7(2) . . ?
P1 Pt1 P1 180 3_667 . ?
C12 Pt2 C12 180 . 3_766 ?
C12 Pt2 P3 89.1(3) . . ?
C12 Pt2 P3 90.9(3) 3_766 . ?
C12 Pt2 P3 90.9(3) . 3_766 ?
C12 Pt2 P3 89.1(3) 3_766 3_766 ?
P3 Pt2 P3 180 . 3_766 ?

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
C8 C3 C4 C5 -0.3(13) . . . . ?
C2 C3 C4 C5 -177.5(8) . . . . ?
C3 C4 C5 C6 1.3(15) . . . . ?
C4 C5 C6 C7 -1.0(15) . . . . ?
C5 C6 C7 C8 -0.2(16) . . . . ?
C6 C7 C8 C3 1.3(15) . . . . ?
C4 C3 C8 C7 -1.0(13) . . . . ?
C2 C3 C8 C7 176.2(9) . . . . ?
C19 C14 C15 C16 0.9(13) . . . . ?
C13 C14 C15 C16 -178.0(9) . . . . ?
C14 C15 C16 C17 1.2(15) . . . . ?
C15 C16 C17 C18 -2.3(15) . . . . ?
C16 C17 C18 C19 1.2(14) . . . . ?
C17 C18 C19 C14 1.0(13) . . . . ?
C13 C14 C19 C18 176.9(8) . . . . ?
C15 C14 C19 C18 -2.0(11) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1590509'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT936_shelx               
;
PROBLEM: The Embedded .res File Includes a DAMP Command .        0.0 Report
RESPONSE: DAMP was used because of shift values not going to zero even after many refinement of 50 cycles. This non-convergence is cause by disorder on C26 to C28 butyl that was treated with partial occupation sites. The residual is very good, and this should not be an issue, particularly for a molecule of that size.
;
# Added during the CSD deposition process: Monday 11 December 2017 02:04 PM
# end Validation Reply Form


_audit_creation_date             2017-12-05T08:52:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H64 P2 Pt1'
_chemical_formula_sum            'C40 H64 P2 Pt'
_chemical_formula_weight         801.94

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2095(8)
_cell_length_b                   14.0160(12)
_cell_length_c                   15.1618(14)
_cell_angle_alpha                93.050(2)
_cell_angle_beta                 94.282(2)
_cell_angle_gamma                97.279(2)
_cell_volume                     1932.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9277
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.49
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.29
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.354
_shelx_estimated_absorpt_T_max   0.41

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.061111
_diffrn_orient_matrix_ub_12      0.049875
_diffrn_orient_matrix_ub_13      -0.020638
_diffrn_orient_matrix_ub_21      -0.071901
_diffrn_orient_matrix_ub_22      -0.01896
_diffrn_orient_matrix_ub_23      0.044253
_diffrn_orient_matrix_ub_31      0.056213
_diffrn_orient_matrix_ub_32      0.048449
_diffrn_orient_matrix_ub_33      0.044808
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_number            27939
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             7967
_reflns_number_gt                6988
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.8947P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7967
_refine_ls_number_parameters     390
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.051
_refine_ls_wR_factor_gt          0.0498
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_restrained_S_all      1.3
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.085

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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_
_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 0.5 0.5 0 0.01221(4) Uani 1 2 d S . P . .
Pt2 Pt 0 0 0.5 0.00976(4) Uani 1 2 d S . P . .
P1 P 0.68669(8) 0.40722(6) -0.01351(5) 0.01350(15) Uani 1 1 d . . . . .
P2 P -0.22430(8) -0.08920(5) 0.50950(5) 0.01296(15) Uani 1 1 d . . . . .
C1 C 0.6400(3) 0.2779(2) -0.0040(2) 0.0174(6) Uani 1 1 d . . . . .
H9 H 0.597828 0.267935 0.0535 0.021 Uiso 1 1 calc R U . . .
H1 H 0.562411 0.253196 -0.051328 0.021 Uiso 1 1 calc R U . . .
C2 C 0.7665(4) 0.2172(2) -0.0100(2) 0.0213(7) Uani 1 1 d . . . . .
H8 H 0.844513 0.240836 0.037379 0.026 Uiso 1 1 calc R U . . .
H7 H 0.808712 0.225809 -0.067703 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7180(4) 0.1097(2) -0.0012(2) 0.0238(7) Uani 1 1 d . . . . .
H6 H 0.806218 0.075917 0.002374 0.029 Uiso 1 1 calc R U . . .
H2 H 0.67082 0.10177 0.054983 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6125(4) 0.0624(3) -0.0767(2) 0.0284(8) Uani 1 1 d . . . . .
H4 H 0.519262 0.089139 -0.075739 0.043 Uiso 1 1 calc R U . . .
H5 H 0.595083 -0.007228 -0.070262 0.043 Uiso 1 1 calc R U . . .
H3 H 0.654623 0.074611 -0.133163 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7651(3) 0.4194(2) -0.1204(2) 0.0170(6) Uani 1 1 d . . . . .
H10 H 0.809754 0.486863 -0.124841 0.02 Uiso 1 1 calc R U . . .
H11 H 0.843405 0.377433 -0.124794 0.02 Uiso 1 1 calc R U . . .
C6 C 0.6454(4) 0.3910(2) -0.1973(2) 0.0199(7) Uani 1 1 d . . . . .
H12 H 0.61905 0.320151 -0.20157 0.024 Uiso 1 1 calc R U . . .
H18 H 0.556431 0.420233 -0.184029 0.024 Uiso 1 1 calc R U . . .
C7 C 0.6936(4) 0.4232(2) -0.2859(2) 0.0212(7) Uani 1 1 d . . . . .
H13 H 0.781462 0.393084 -0.299816 0.025 Uiso 1 1 calc R U . . .
H17 H 0.721424 0.49395 -0.281489 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5737(4) 0.3963(3) -0.3612(2) 0.0287(8) Uani 1 1 d . . . . .
H15 H 0.552948 0.326014 -0.369967 0.043 Uiso 1 1 calc R U . . .
H16 H 0.606763 0.423131 -0.415741 0.043 Uiso 1 1 calc R U . . .
H14 H 0.484375 0.422606 -0.346123 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8362(3) 0.4464(2) 0.0709(2) 0.0171(6) Uani 1 1 d . . . . .
H26 H 0.919914 0.410446 0.060753 0.021 Uiso 1 1 calc R U . . .
H27 H 0.869823 0.515862 0.06683 0.021 Uiso 1 1 calc R U . . .
C10 C 0.7859(4) 0.4291(2) 0.1638(2) 0.0208(7) Uani 1 1 d . . . . .
H19 H 0.683157 0.442661 0.165029 0.025 Uiso 1 1 calc R U . . .
H20 H 0.787181 0.360225 0.174819 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8790(4) 0.4899(3) 0.2387(2) 0.0242(7) Uani 1 1 d . . . . .
H25 H 0.983853 0.484105 0.232405 0.029 Uiso 1 1 calc R U . . .
H24 H 0.853703 0.464213 0.295918 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8580(5) 0.5960(3) 0.2402(3) 0.0359(9) Uani 1 1 d . . . . .
H21 H 0.880061 0.62153 0.183106 0.054 Uiso 1 1 calc R U . . .
H22 H 0.92428 0.631964 0.287597 0.054 Uiso 1 1 calc R U . . .
H23 H 0.756089 0.602799 0.251018 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3651(3) 0.3905(2) 0.0413(2) 0.0149(6) Uani 1 1 d . . . . .
C14 C 0.2822(3) 0.3272(2) 0.0691(2) 0.0147(6) Uani 1 1 d . . . . .
C15 C 0.1839(3) 0.2562(2) 0.1079(2) 0.0141(6) Uani 1 1 d . . . . .
C16 C 0.1040(3) 0.2835(2) 0.1779(2) 0.0165(6) Uani 1 1 d . . . . .
H32 H 0.114123 0.34939 0.198623 0.02 Uiso 1 1 calc R U . . .
C17 C 0.0105(4) 0.2166(2) 0.2174(2) 0.0194(7) Uani 1 1 d . . . . .
H31 H -0.044002 0.236919 0.264097 0.023 Uiso 1 1 calc R U . . .
C18 C -0.0040(4) 0.1199(2) 0.1891(2) 0.0205(7) Uani 1 1 d . . . . .
H30 H -0.066863 0.073722 0.216883 0.025 Uiso 1 1 calc R U . . .
C19 C 0.0739(4) 0.0912(2) 0.1200(2) 0.0213(7) Uani 1 1 d . . . . .
H29 H 0.063333 0.025153 0.099893 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1672(4) 0.1581(2) 0.0799(2) 0.0179(6) Uani 1 1 d . . . . .
H28 H 0.22053 0.137269 0.032777 0.022 Uiso 1 1 calc R U . . .
C21 C -0.3476(3) -0.0314(2) 0.5780(2) 0.0160(6) Uani 1 1 d . . . . .
H34 H -0.363025 0.030829 0.553247 0.019 Uiso 1 1 calc R U . . .
H33 H -0.443918 -0.072466 0.572853 0.019 Uiso 1 1 calc R U . . .
C22 C -0.2968(3) -0.0122(2) 0.6764(2) 0.0183(7) Uani 1 1 d . . . . .
H35 H -0.381435 0.003345 0.708524 0.022 Uiso 1 1 calc R U . . .
H36 H -0.266437 -0.072114 0.699264 0.022 Uiso 1 1 calc R U . . .
C23 C -0.1705(4) 0.0690(2) 0.6976(2) 0.0199(7) Uani 1 1 d . . . . .
H37 H -0.138509 0.070681 0.761497 0.024 Uiso 1 1 calc R U . . .
H41 H -0.086665 0.05462 0.664162 0.024 Uiso 1 1 calc R U . . .
C24 C -0.2079(5) 0.1677(3) 0.6756(3) 0.0343(9) Uani 1 1 d . . . . .
H39 H -0.226232 0.169646 0.611296 0.051 Uiso 1 1 calc R U . . .
H40 H -0.125638 0.216751 0.697123 0.051 Uiso 1 1 calc R U . . .
H38 H -0.295984 0.18044 0.704299 0.051 Uiso 1 1 calc R U . . .
C25 C -0.2277(4) -0.2084(2) 0.5526(3) 0.0297(6) Uani 1 1 d . . . . .
H25A H -0.174378 -0.199318 0.612243 0.036 Uiso 1 1 calc R U . A 1
H25B H -0.33144 -0.231432 0.561315 0.036 Uiso 1 1 calc R U . A 1
C26A C -0.1726(10) -0.2833(5) 0.5075(6) 0.0297(6) Uani 0.514(5) 1 d D . P B 1
H26A H -0.072791 -0.260248 0.491051 0.036 Uiso 0.514(5) 1 calc R U P B 1
H26B H -0.235817 -0.302915 0.452166 0.036 Uiso 0.514(5) 1 calc R U P B 1
C27A C -0.1659(8) -0.3715(5) 0.5636(6) 0.0297(6) Uani 0.514(5) 1 d D . P B 1
H27A H -0.238442 -0.36155 0.607024 0.036 Uiso 0.514(5) 1 calc R U P B 1
H27B H -0.215016 -0.424695 0.522014 0.036 Uiso 0.514(5) 1 calc R U P B 1
C28A C -0.1064(8) -0.3981(5) 0.5923(5) 0.0297(6) Uani 0.514(5) 1 d D . P B 1
H28A H -0.009051 -0.382316 0.570768 0.045 Uiso 0.514(5) 1 calc R U P B 1
H28B H -0.135325 -0.468035 0.58568 0.045 Uiso 0.514(5) 1 calc R U P B 1
H28C H -0.103318 -0.376142 0.654903 0.045 Uiso 0.514(5) 1 calc R U P B 1
C26B C -0.1759(11) -0.2829(6) 0.4753(6) 0.0297(6) Uani 0.486(5) 1 d D . P B 2
H26C H -0.235394 -0.27856 0.418827 0.036 Uiso 0.486(5) 1 calc R U P B 2
H26D H -0.071704 -0.262482 0.465503 0.036 Uiso 0.486(5) 1 calc R U P B 2
C27B C -0.1939(8) -0.3896(5) 0.5015(6) 0.0297(6) Uani 0.486(5) 1 d D . P B 2
H27C H -0.236026 -0.385557 0.559624 0.036 Uiso 0.486(5) 1 calc R U P B 2
H27D H -0.275682 -0.420948 0.459567 0.036 Uiso 0.486(5) 1 calc R U P B 2
C28B C -0.1150(8) -0.4516(5) 0.5098(6) 0.0297(6) Uani 0.486(5) 1 d D . P B 2
H28D H -0.149516 -0.505651 0.466571 0.045 Uiso 0.486(5) 1 calc R U P B 2
H28E H -0.117277 -0.474002 0.569868 0.045 Uiso 0.486(5) 1 calc R U P B 2
H28F H -0.014288 -0.42535 0.499681 0.045 Uiso 0.486(5) 1 calc R U P B 2
C29 C -0.3320(3) -0.1101(2) 0.4024(2) 0.0184(7) Uani 1 1 d . . . . .
H29A H -0.405652 -0.167653 0.404552 0.022 Uiso 1 1 calc R U . . .
H29B H -0.385876 -0.054292 0.392521 0.022 Uiso 1 1 calc R U . . .
C30 C -0.2406(4) -0.1251(3) 0.3235(2) 0.0266(8) Uani 1 1 d . . . . .
H55 H -0.180927 -0.063194 0.313866 0.032 Uiso 1 1 calc R U . . .
H54 H -0.172095 -0.171939 0.33836 0.032 Uiso 1 1 calc R U . . .
C31 C -0.3310(4) -0.1609(3) 0.2386(2) 0.0360(10) Uani 1 1 d . . . . .
H53 H -0.407401 -0.118288 0.227252 0.043 Uiso 1 1 calc R U . . .
H52 H -0.381452 -0.226364 0.245741 0.043 Uiso 1 1 calc R U . . .
C32 C -0.2413(4) -0.1643(3) 0.1591(2) 0.0317(9) Uani 1 1 d . . . . .
H50 H -0.202676 -0.098546 0.146227 0.048 Uiso 1 1 calc R U . . .
H51 H -0.303605 -0.19536 0.107728 0.048 Uiso 1 1 calc R U . . .
H49 H -0.159474 -0.201155 0.172013 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1160(3) -0.0945(2) 0.55858(19) 0.0132(6) Uani 1 1 d . . . . .
C34 C 0.1974(3) -0.1459(2) 0.5924(2) 0.0151(6) Uani 1 1 d . . . . .
C35 C 0.2973(3) -0.2050(2) 0.6328(2) 0.0158(6) Uani 1 1 d . . . . .
C36 C 0.3787(3) -0.1749(2) 0.7133(2) 0.0203(7) Uani 1 1 d . . . . .
H61 H 0.366243 -0.115095 0.742429 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4770(4) -0.2309(3) 0.7513(2) 0.0265(8) Uani 1 1 d . . . . .
H60 H 0.531939 -0.208933 0.805672 0.032 Uiso 1 1 calc R U . . .
C38 C 0.4956(4) -0.3186(3) 0.7104(3) 0.0301(9) Uani 1 1 d . . . . .
H59 H 0.562348 -0.357277 0.736721 0.036 Uiso 1 1 calc R U . . .
C39 C 0.4158(4) -0.3496(3) 0.6305(3) 0.0283(8) Uani 1 1 d . . . . .
H58 H 0.428153 -0.409828 0.602084 0.034 Uiso 1 1 calc R U . . .
C40 C 0.3182(4) -0.2935(2) 0.5917(2) 0.0217(7) Uani 1 1 d . . . . .
H57 H 0.264931 -0.315262 0.536756 0.026 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C13 2.007(3) . ?
Pt1 C13 2.007(3) 2_665 ?
Pt1 P1 2.2978(8) . ?
Pt1 P1 2.2978(8) 2_665 ?
Pt2 C33 2.006(3) . ?
Pt2 C33 2.006(3) 2_556 ?
Pt2 P2 2.2935(8) 2_556 ?
Pt2 P2 2.2935(8) . ?
P1 C9 1.819(3) . ?
P1 C1 1.825(3) . ?
P1 C5 1.831(3) . ?
P2 C25 1.823(4) . ?
P2 C29 1.828(3) . ?
P2 C21 1.828(3) . ?
C1 C2 1.532(4) . ?
C1 H9 0.99 . ?
C1 H1 0.99 . ?
C2 C3 1.533(4) . ?
C2 H8 0.99 . ?
C2 H7 0.99 . ?
C3 C4 1.512(5) . ?
C3 H6 0.99 . ?
C3 H2 0.99 . ?
C4 H4 0.98 . ?
C4 H5 0.98 . ?
C4 H3 0.98 . ?
C5 C6 1.542(4) . ?
C5 H10 0.99 . ?
C5 H11 0.99 . ?
C6 C7 1.520(5) . ?
C6 H12 0.99 . ?
C6 H18 0.99 . ?
C7 C8 1.523(5) . ?
C7 H13 0.99 . ?
C7 H17 0.99 . ?
C8 H15 0.98 . ?
C8 H16 0.98 . ?
C8 H14 0.98 . ?
C9 C10 1.537(4) . ?
C9 H26 0.99 . ?
C9 H27 0.99 . ?
C10 C11 1.521(4) . ?
C10 H19 0.99 . ?
C10 H20 0.99 . ?
C11 C12 1.523(5) . ?
C11 H25 0.99 . ?
C11 H24 0.99 . ?
C12 H21 0.98 . ?
C12 H22 0.98 . ?
C12 H23 0.98 . ?
C13 C14 1.210(4) . ?
C14 C15 1.439(4) . ?
C15 C16 1.399(4) . ?
C15 C20 1.403(4) . ?
C16 C17 1.383(4) . ?
C16 H32 0.95 . ?
C17 C18 1.387(5) . ?
C17 H31 0.95 . ?
C18 C19 1.383(5) . ?
C18 H30 0.95 . ?
C19 C20 1.387(4) . ?
C19 H29 0.95 . ?
C20 H28 0.95 . ?
C21 C22 1.529(4) . ?
C21 H34 0.99 . ?
C21 H33 0.99 . ?
C22 C23 1.524(4) . ?
C22 H35 0.99 . ?
C22 H36 0.99 . ?
C23 C24 1.514(5) . ?
C23 H37 0.99 . ?
C23 H41 0.99 . ?
C24 H39 0.98 . ?
C24 H40 0.98 . ?
C24 H38 0.98 . ?
C25 C26A 1.393(9) . ?
C25 C26B 1.666(10) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26A C27A 1.541(9) . ?
C26A H26A 0.99 . ?
C26A H26B 0.99 . ?
C27A C28A 0.814(8) . ?
C27A H27A 0.99 . ?
C27A H27B 0.99 . ?
C28A H28A 0.98 . ?
C28A H28B 0.98 . ?
C28A H28C 0.98 . ?
C26B C27B 1.559(9) . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C27B C28B 1.207(9) . ?
C27B H27C 0.99 . ?
C27B H27D 0.99 . ?
C28B H28D 0.98 . ?
C28B H28E 0.98 . ?
C28B H28F 0.98 . ?
C29 C30 1.534(5) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.506(5) . ?
C30 H55 0.99 . ?
C30 H54 0.99 . ?
C31 C32 1.512(5) . ?
C31 H53 0.99 . ?
C31 H52 0.99 . ?
C32 H50 0.98 . ?
C32 H51 0.98 . ?
C32 H49 0.98 . ?
C33 C34 1.210(4) . ?
C34 C35 1.438(4) . ?
C35 C36 1.400(4) . ?
C35 C40 1.399(5) . ?
C36 C37 1.384(5) . ?
C36 H61 0.95 . ?
C37 C38 1.384(6) . ?
C37 H60 0.95 . ?
C38 C39 1.388(6) . ?
C38 H59 0.95 . ?
C39 C40 1.387(5) . ?
C39 H58 0.95 . ?
C40 H57 0.95 . ?

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
C13 Pt1 C13 180 . 2_665 ?
C13 Pt1 P1 92.63(9) . . ?
C13 Pt1 P1 87.37(9) 2_665 . ?
C13 Pt1 P1 87.37(9) . 2_665 ?
C13 Pt1 P1 92.63(9) 2_665 2_665 ?
P1 Pt1 P1 180.00(4) . 2_665 ?
C33 Pt2 C33 180 . 2_556 ?
C33 Pt2 P2 84.94(8) . 2_556 ?
C33 Pt2 P2 95.06(8) 2_556 2_556 ?
C33 Pt2 P2 95.06(8) . . ?
C33 Pt2 P2 84.94(8) 2_556 . ?
P2 Pt2 P2 180.00(3) 2_556 . ?
C9 P1 C1 105.93(15) . . ?
C9 P1 C5 106.29(14) . . ?
C1 P1 C5 105.55(15) . . ?
C9 P1 Pt1 110.30(11) . . ?
C1 P1 Pt1 116.60(10) . . ?
C5 P1 Pt1 111.51(11) . . ?
C25 P2 C29 104.64(17) . . ?
C25 P2 C21 103.07(16) . . ?
C29 P2 C21 102.32(14) . . ?
C25 P2 Pt2 117.98(13) . . ?
C29 P2 Pt2 112.45(11) . . ?
C21 P2 Pt2 114.66(10) . . ?
C2 C1 P1 116.1(2) . . ?
C2 C1 H9 108.3 . . ?
P1 C1 H9 108.3 . . ?
C2 C1 H1 108.3 . . ?
P1 C1 H1 108.3 . . ?
H9 C1 H1 107.4 . . ?
C1 C2 C3 112.8(3) . . ?
C1 C2 H8 109 . . ?
C3 C2 H8 109 . . ?
C1 C2 H7 109 . . ?
C3 C2 H7 109 . . ?
H8 C2 H7 107.8 . . ?
C4 C3 C2 114.0(3) . . ?
C4 C3 H6 108.8 . . ?
C2 C3 H6 108.8 . . ?
C4 C3 H2 108.8 . . ?
C2 C3 H2 108.8 . . ?
H6 C3 H2 107.7 . . ?
C3 C4 H4 109.5 . . ?
C3 C4 H5 109.5 . . ?
H4 C4 H5 109.5 . . ?
C3 C4 H3 109.5 . . ?
H4 C4 H3 109.5 . . ?
H5 C4 H3 109.5 . . ?
C6 C5 P1 110.5(2) . . ?
C6 C5 H10 109.5 . . ?
P1 C5 H10 109.5 . . ?
C6 C5 H11 109.5 . . ?
P1 C5 H11 109.5 . . ?
H10 C5 H11 108.1 . . ?
C7 C6 C5 112.9(3) . . ?
C7 C6 H12 109 . . ?
C5 C6 H12 109 . . ?
C7 C6 H18 109 . . ?
C5 C6 H18 109 . . ?
H12 C6 H18 107.8 . . ?
C6 C7 C8 112.5(3) . . ?
C6 C7 H13 109.1 . . ?
C8 C7 H13 109.1 . . ?
C6 C7 H17 109.1 . . ?
C8 C7 H17 109.1 . . ?
H13 C7 H17 107.8 . . ?
C7 C8 H15 109.5 . . ?
C7 C8 H16 109.5 . . ?
H15 C8 H16 109.5 . . ?
C7 C8 H14 109.5 . . ?
H15 C8 H14 109.5 . . ?
H16 C8 H14 109.5 . . ?
C10 C9 P1 110.6(2) . . ?
C10 C9 H26 109.5 . . ?
P1 C9 H26 109.5 . . ?
C10 C9 H27 109.5 . . ?
P1 C9 H27 109.5 . . ?
H26 C9 H27 108.1 . . ?
C11 C10 C9 114.5(3) . . ?
C11 C10 H19 108.6 . . ?
C9 C10 H19 108.6 . . ?
C11 C10 H20 108.6 . . ?
C9 C10 H20 108.6 . . ?
H19 C10 H20 107.6 . . ?
C10 C11 C12 113.2(3) . . ?
C10 C11 H25 108.9 . . ?
C12 C11 H25 108.9 . . ?
C10 C11 H24 108.9 . . ?
C12 C11 H24 108.9 . . ?
H25 C11 H24 107.8 . . ?
C11 C12 H21 109.5 . . ?
C11 C12 H22 109.5 . . ?
H21 C12 H22 109.5 . . ?
C11 C12 H23 109.5 . . ?
H21 C12 H23 109.5 . . ?
H22 C12 H23 109.5 . . ?
C14 C13 Pt1 177.1(3) . . ?
C13 C14 C15 175.9(3) . . ?
C16 C15 C20 117.6(3) . . ?
C16 C15 C14 120.1(3) . . ?
C20 C15 C14 122.3(3) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H32 119.4 . . ?
C15 C16 H32 119.4 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H31 119.9 . . ?
C18 C17 H31 119.9 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H30 120.3 . . ?
C17 C18 H30 120.3 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H29 119.7 . . ?
C20 C19 H29 119.7 . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H28 119.6 . . ?
C15 C20 H28 119.6 . . ?
C22 C21 P2 116.3(2) . . ?
C22 C21 H34 108.2 . . ?
P2 C21 H34 108.2 . . ?
C22 C21 H33 108.2 . . ?
P2 C21 H33 108.2 . . ?
H34 C21 H33 107.4 . . ?
C23 C22 C21 115.0(3) . . ?
C23 C22 H35 108.5 . . ?
C21 C22 H35 108.5 . . ?
C23 C22 H36 108.5 . . ?
C21 C22 H36 108.5 . . ?
H35 C22 H36 107.5 . . ?
C24 C23 C22 114.2(3) . . ?
C24 C23 H37 108.7 . . ?
C22 C23 H37 108.7 . . ?
C24 C23 H41 108.7 . . ?
C22 C23 H41 108.7 . . ?
H37 C23 H41 107.6 . . ?
C23 C24 H39 109.5 . . ?
C23 C24 H40 109.5 . . ?
H39 C24 H40 109.5 . . ?
C23 C24 H38 109.5 . . ?
H39 C24 H38 109.5 . . ?
H40 C24 H38 109.5 . . ?
C26A C25 P2 122.0(4) . . ?
C26B C25 P2 108.5(4) . . ?
C26A C25 H25A 106.8 . . ?
P2 C25 H25A 106.8 . . ?
C26A C25 H25B 106.8 . . ?
P2 C25 H25B 106.8 . . ?
H25A C25 H25B 106.7 . . ?
C25 C26A C27A 112.2(6) . . ?
C25 C26A H26A 109.2 . . ?
C27A C26A H26A 109.2 . . ?
C25 C26A H26B 109.2 . . ?
C27A C26A H26B 109.2 . . ?
H26A C26A H26B 107.9 . . ?
C28A C27A C26A 140.2(10) . . ?
C28A C27A H27A 102 . . ?
C26A C27A H27A 102 . . ?
C28A C27A H27B 102 . . ?
C26A C27A H27B 102 . . ?
H27A C27A H27B 104.8 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27B C26B C25 112.2(6) . . ?
C27B C26B H26C 109.2 . . ?
C25 C26B H26C 109.2 . . ?
C27B C26B H26D 109.2 . . ?
C25 C26B H26D 109.2 . . ?
H26C C26B H26D 107.9 . . ?
C28B C27B C26B 136.1(8) . . ?
C28B C27B H27C 103.1 . . ?
C26B C27B H27C 103.1 . . ?
C28B C27B H27D 103.1 . . ?
C26B C27B H27D 103.1 . . ?
H27C C27B H27D 105.1 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 P2 114.3(2) . . ?
C30 C29 H29A 108.7 . . ?
P2 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
P2 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C29 113.9(3) . . ?
C31 C30 H55 108.8 . . ?
C29 C30 H55 108.8 . . ?
C31 C30 H54 108.8 . . ?
C29 C30 H54 108.8 . . ?
H55 C30 H54 107.7 . . ?
C30 C31 C32 113.4(3) . . ?
C30 C31 H53 108.9 . . ?
C32 C31 H53 108.9 . . ?
C30 C31 H52 108.9 . . ?
C32 C31 H52 108.9 . . ?
H53 C31 H52 107.7 . . ?
C31 C32 H50 109.5 . . ?
C31 C32 H51 109.5 . . ?
H50 C32 H51 109.5 . . ?
C31 C32 H49 109.5 . . ?
H50 C32 H49 109.5 . . ?
H51 C32 H49 109.5 . . ?
C34 C33 Pt2 174.0(3) . . ?
C33 C34 C35 178.5(3) . . ?
C36 C35 C40 118.0(3) . . ?
C36 C35 C34 121.1(3) . . ?
C40 C35 C34 120.9(3) . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H61 119.5 . . ?
C35 C36 H61 119.5 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H60 119.8 . . ?
C36 C37 H60 119.8 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H59 120.3 . . ?
C39 C38 H59 120.3 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H58 119.8 . . ?
C38 C39 H58 119.8 . . ?
C39 C40 C35 120.7(3) . . ?
C39 C40 H57 119.7 . . ?
C35 C40 H57 119.7 . . ?

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 -54.9(3) . . . . ?
C5 P1 C1 C2 57.5(3) . . . . ?
Pt1 P1 C1 C2 -178.1(2) . . . . ?
P1 C1 C2 C3 179.9(2) . . . . ?
C1 C2 C3 C4 65.9(4) . . . . ?
C9 P1 C5 C6 -178.1(2) . . . . ?
C1 P1 C5 C6 69.7(3) . . . . ?
Pt1 P1 C5 C6 -57.8(2) . . . . ?
P1 C5 C6 C7 165.4(2) . . . . ?
C5 C6 C7 C8 -179.0(3) . . . . ?
C1 P1 C9 C10 -62.1(3) . . . . ?
C5 P1 C9 C10 -174.1(2) . . . . ?
Pt1 P1 C9 C10 64.9(2) . . . . ?
P1 C9 C10 C11 -159.0(2) . . . . ?
C9 C10 C11 C12 71.3(4) . . . . ?
C20 C15 C16 C17 -0.7(5) . . . . ?
C14 C15 C16 C17 -178.9(3) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C19 C20 C15 -0.5(5) . . . . ?
C16 C15 C20 C19 0.4(5) . . . . ?
C14 C15 C20 C19 178.6(3) . . . . ?
C25 P2 C21 C22 65.9(3) . . . . ?
C29 P2 C21 C22 174.3(2) . . . . ?
Pt2 P2 C21 C22 -63.6(3) . . . . ?
P2 C21 C22 C23 72.4(3) . . . . ?
C21 C22 C23 C24 64.9(4) . . . . ?
C29 P2 C25 C26A 59.7(5) . . . . ?
C21 P2 C25 C26A 166.4(5) . . . . ?
Pt2 P2 C25 C26A -66.1(5) . . . . ?
C29 P2 C25 C26B 51.7(4) . . . . ?
C21 P2 C25 C26B 158.4(4) . . . . ?
Pt2 P2 C25 C26B -74.2(4) . . . . ?
P2 C25 C26A C27A 171.2(5) . . . . ?
C25 C26A C27A C28A -104.1(17) . . . . ?
P2 C25 C26B C27B -172.9(5) . . . . ?
C25 C26B C27B C28B -123.9(12) . . . . ?
C25 P2 C29 C30 -93.1(3) . . . . ?
C21 P2 C29 C30 159.7(3) . . . . ?
Pt2 P2 C29 C30 36.2(3) . . . . ?
P2 C29 C30 C31 168.9(3) . . . . ?
C29 C30 C31 C32 173.3(3) . . . . ?
C40 C35 C36 C37 0.1(5) . . . . ?
C34 C35 C36 C37 -178.7(3) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C35 -0.6(5) . . . . ?
C36 C35 C40 C39 0.5(5) . . . . ?
C34 C35 C40 C39 179.3(3) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1584628'
_audit_update_record             
;
2017-11-08 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;

_audit_creation_date             2017-10-18T10:24:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H64 P2 Pt1'
_chemical_formula_sum            'C40 H64 P2 Pt'
_chemical_formula_weight         801.94

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2439(12)
_cell_length_b                   14.2311(18)
_cell_length_c                   15.107(2)
_cell_angle_alpha                92.836(3)
_cell_angle_beta                 94.533(3)
_cell_angle_gamma                97.557(2)
_cell_volume                     1960.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.49
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.185
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.282
_shelx_estimated_absorpt_T_max   0.549

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_ub_11      -0.043087
_diffrn_orient_matrix_ub_12      -0.027191
_diffrn_orient_matrix_ub_13      -0.060089
_diffrn_orient_matrix_ub_21      -0.094815
_diffrn_orient_matrix_ub_22      0.023168
_diffrn_orient_matrix_ub_23      0.011282
_diffrn_orient_matrix_ub_31      0.033941
_diffrn_orient_matrix_ub_32      0.061375
_diffrn_orient_matrix_ub_33      -0.026217
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_number            29834
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.355
_diffrn_reflns_theta_max         26.469
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             8055
_reflns_number_gt                6448
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+3.6876P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8055
_refine_ls_number_parameters     384
_refine_ls_number_restraints     3
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.053
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          1.5
_refine_ls_shift/su_mean         0.04
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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_
_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 0.5 0.5 0 0.02858(5) Uani 1 2 d S . P . .
Pt2 Pt 0 0 0.5 0.01980(5) Uani 1 2 d S . P . .
P1 P 0.68545(10) 0.40931(7) -0.01314(6) 0.03170(19) Uani 1 1 d . . . . .
P2 P -0.22274(9) -0.08910(6) 0.51007(6) 0.02503(17) Uani 1 1 d . . . . .
C1 C 0.6393(4) 0.2819(3) -0.0033(3) 0.0393(8) Uani 1 1 d . . . . .
H9 H 0.599578 0.271865 0.055003 0.047 Uiso 1 1 calc R U . . .
H1 H 0.560088 0.25758 -0.049932 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7636(6) 0.2224(4) -0.0110(4) 0.0728(9) Uani 1 1 d . . . . .
H8 H 0.842689 0.245066 0.036254 0.087 Uiso 1 1 calc R U . . .
H7 H 0.804199 0.231689 -0.069112 0.087 Uiso 1 1 calc R U . . .
C3 C 0.7140(6) 0.1144(4) -0.0027(4) 0.0728(9) Uani 1 1 d . . . . .
H6 H 0.80243 0.082191 0.004687 0.087 Uiso 1 1 calc R U . . .
H2 H 0.662175 0.106544 0.051882 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6211(6) 0.0680(4) -0.0759(4) 0.0728(9) Uani 1 1 d . . . . .
H4 H 0.527876 0.093896 -0.079607 0.109 Uiso 1 1 calc R U . . .
H5 H 0.603014 -0.000261 -0.067379 0.109 Uiso 1 1 calc R U . . .
H3 H 0.668518 0.078298 -0.131014 0.109 Uiso 1 1 calc R U . . .
C5 C 0.7612(4) 0.4203(3) -0.1200(2) 0.0375(8) Uani 1 1 d . . . . .
H10 H 0.806964 0.486542 -0.124703 0.045 Uiso 1 1 calc R U . . .
H11 H 0.838342 0.378509 -0.12417 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6416(5) 0.3928(3) -0.1975(3) 0.0489(10) Uani 1 1 d . . . . .
H12 H 0.612523 0.323196 -0.200307 0.059 Uiso 1 1 calc R U . . .
H18 H 0.554429 0.423093 -0.184729 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6866(5) 0.4207(3) -0.2864(3) 0.0499(10) Uani 1 1 d . . . . .
H13 H 0.77187 0.389059 -0.300527 0.06 Uiso 1 1 calc R U . . .
H17 H 0.717416 0.490158 -0.283868 0.06 Uiso 1 1 calc R U . . .
C8 C 0.5643(6) 0.3943(4) -0.3597(3) 0.0654(13) Uani 1 1 d . . . . .
H15 H 0.541508 0.324976 -0.367317 0.098 Uiso 1 1 calc R U . . .
H16 H 0.59534 0.419443 -0.415424 0.098 Uiso 1 1 calc R U . . .
H14 H 0.477005 0.421291 -0.343769 0.098 Uiso 1 1 calc R U . . .
C9 C 0.8363(4) 0.4484(3) 0.0703(2) 0.0349(8) Uani 1 1 d . . . . .
H26 H 0.918363 0.411993 0.060234 0.042 Uiso 1 1 calc R U . . .
H27 H 0.87124 0.516392 0.064463 0.042 Uiso 1 1 calc R U . . .
C10 C 0.7894(5) 0.4342(3) 0.1645(3) 0.0472(10) Uani 1 1 d . . . . .
H19 H 0.687069 0.447449 0.165809 0.057 Uiso 1 1 calc R U . . .
H20 H 0.790396 0.366597 0.177005 0.057 Uiso 1 1 calc R U . . .
C11 C 0.8809(5) 0.4938(4) 0.2372(3) 0.0595(12) Uani 1 1 d . . . . .
H25 H 0.985273 0.487597 0.231618 0.071 Uiso 1 1 calc R U . . .
H24 H 0.855141 0.469988 0.295205 0.071 Uiso 1 1 calc R U . . .
C12 C 0.8610(6) 0.5981(4) 0.2358(4) 0.0816(17) Uani 1 1 d . . . . .
H21 H 0.896284 0.623943 0.181348 0.122 Uiso 1 1 calc R U . . .
H22 H 0.916824 0.633241 0.287739 0.122 Uiso 1 1 calc R U . . .
H23 H 0.756891 0.604415 0.237568 0.122 Uiso 1 1 calc R U . . .
C13 C 0.3668(4) 0.3924(3) 0.0423(2) 0.0331(8) Uani 1 1 d . . . . .
C14 C 0.2836(4) 0.3306(3) 0.0708(2) 0.0344(8) Uani 1 1 d . . . . .
C15 C 0.1853(4) 0.2609(3) 0.1098(2) 0.0308(7) Uani 1 1 d . . . . .
C16 C 0.1062(4) 0.2873(3) 0.1796(2) 0.0352(8) Uani 1 1 d . . . . .
H32 H 0.116209 0.352104 0.200444 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0130(4) 0.2203(3) 0.2189(3) 0.0415(9) Uani 1 1 d . . . . .
H31 H -0.040111 0.239595 0.266385 0.05 Uiso 1 1 calc R U . . .
C18 C -0.0028(4) 0.1268(3) 0.1899(3) 0.0450(10) Uani 1 1 d . . . . .
H30 H -0.066679 0.081135 0.217001 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0742(5) 0.0993(3) 0.1213(3) 0.0469(10) Uani 1 1 d . . . . .
H29 H 0.063378 0.034319 0.10109 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1671(4) 0.1650(3) 0.0813(3) 0.0406(9) Uani 1 1 d . . . . .
H28 H 0.219234 0.144696 0.033807 0.049 Uiso 1 1 calc R U . . .
C21 C -0.3444(4) -0.0327(3) 0.5788(2) 0.0307(7) Uani 1 1 d . . . . .
H34 H -0.360633 0.028283 0.553511 0.037 Uiso 1 1 calc R U . . .
H33 H -0.44027 -0.073679 0.5741 0.037 Uiso 1 1 calc R U . . .
C22 C -0.2926(4) -0.0130(3) 0.6776(2) 0.0386(8) Uani 1 1 d . . . . .
H35 H -0.376867 0.001538 0.709906 0.046 Uiso 1 1 calc R U . . .
H36 H -0.260827 -0.07145 0.700861 0.046 Uiso 1 1 calc R U . . .
C23 C -0.1691(4) 0.0674(3) 0.6978(3) 0.0439(9) Uani 1 1 d . . . . .
H37 H -0.086129 0.054169 0.66371 0.053 Uiso 1 1 calc R U . . .
H41 H -0.13561 0.069023 0.761818 0.053 Uiso 1 1 calc R U . . .
C24 C -0.2080(6) 0.1638(3) 0.6764(3) 0.0621(12) Uani 1 1 d . . . . .
H39 H -0.229551 0.165575 0.611958 0.093 Uiso 1 1 calc R U . . .
H40 H -0.125417 0.212549 0.696624 0.093 Uiso 1 1 calc R U . . .
H38 H -0.294262 0.175952 0.706591 0.093 Uiso 1 1 calc R U . . .
C25 C -0.2219(4) -0.2055(3) 0.5537(3) 0.0458(10) Uani 1 1 d . . . . .
H25A H -0.159749 -0.197982 0.610684 0.055 Uiso 1 1 calc R U . A 1
H25B H -0.322874 -0.229111 0.567133 0.055 Uiso 1 1 calc R U . A 1
C26A C -0.171(5) -0.2777(14) 0.4979(19) 0.0858(18) Uani 0.492(7) 1 d D . P B 1
H26A H -0.071706 -0.256662 0.480596 0.103 Uiso 0.492(7) 1 calc R U P B 1
H26B H -0.238761 -0.29499 0.443675 0.103 Uiso 0.492(7) 1 calc R U P B 1
C27A C -0.1719(15) -0.3643(7) 0.5619(10) 0.0858(18) Uani 0.492(7) 1 d D . P B 1
H27A H -0.067423 -0.3708 0.576242 0.103 Uiso 0.492(7) 1 calc R U P B 1
H27B H -0.20738 -0.340939 0.617996 0.103 Uiso 0.492(7) 1 calc R U P B 1
C28A C -0.2166(14) -0.4226(7) 0.5516(10) 0.0858(18) Uani 0.492(7) 1 d D . P B 1
H28A H -0.30864 -0.429384 0.580268 0.129 Uiso 0.492(7) 1 calc R U P B 1
H28B H -0.153646 -0.467182 0.575801 0.129 Uiso 0.492(7) 1 calc R U P B 1
H28C H -0.237542 -0.436439 0.487367 0.129 Uiso 0.492(7) 1 calc R U P B 1
C26B C -0.156(5) -0.2769(14) 0.4900(18) 0.0858(18) Uani 0.508(7) 1 d D . P B 2
H26C H -0.229015 -0.294688 0.438503 0.103 Uiso 0.508(7) 1 calc R U P B 2
H26D H -0.069155 -0.240779 0.466763 0.103 Uiso 0.508(7) 1 calc R U P B 2
C27B C -0.1082(15) -0.3691(6) 0.5226(10) 0.0858(18) Uani 0.508(7) 1 d D . P B 2
H27C H -0.000322 -0.352528 0.53006 0.103 Uiso 0.508(7) 1 calc R U P B 2
H27D H -0.138563 -0.367873 0.584023 0.103 Uiso 0.508(7) 1 calc R U P B 2
C28B C -0.1197(14) -0.4450(6) 0.5056(9) 0.0858(18) Uani 0.508(7) 1 d D . P B 2
H28D H -0.211061 -0.464494 0.467984 0.129 Uiso 0.508(7) 1 calc R U P B 2
H28E H -0.121845 -0.479506 0.560206 0.129 Uiso 0.508(7) 1 calc R U P B 2
H28F H -0.036602 -0.459554 0.473438 0.129 Uiso 0.508(7) 1 calc R U P B 2
C29 C -0.3329(4) -0.1091(3) 0.4038(2) 0.0316(7) Uani 1 1 d . . . . .
H29A H -0.408814 -0.16442 0.407382 0.038 Uiso 1 1 calc R U . . .
H29B H -0.383773 -0.053068 0.393757 0.038 Uiso 1 1 calc R U . . .
C30 C -0.2472(4) -0.1270(3) 0.3234(2) 0.0429(9) Uani 1 1 d . . . . .
H55 H -0.170889 -0.07193 0.319701 0.051 Uiso 1 1 calc R U . . .
H54 H -0.196892 -0.183432 0.332931 0.051 Uiso 1 1 calc R U . . .
C31 C -0.3389(5) -0.1425(4) 0.2375(3) 0.0695(15) Uani 1 1 d . . . . .
H53 H -0.392479 -0.087369 0.229048 0.083 Uiso 1 1 calc R U . . .
H52 H -0.412411 -0.199373 0.240114 0.083 Uiso 1 1 calc R U . . .
C32 C -0.2519(6) -0.1560(4) 0.1581(3) 0.0699(15) Uani 1 1 d . . . . .
H50 H -0.190925 -0.09622 0.148794 0.105 Uiso 1 1 calc R U . . .
H51 H -0.319347 -0.175186 0.105011 0.105 Uiso 1 1 calc R U . . .
H49 H -0.189268 -0.2054 0.16909 0.105 Uiso 1 1 calc R U . . .
C33 C 0.1169(3) -0.0923(2) 0.5585(2) 0.0246(6) Uani 1 1 d . . . . .
C34 C 0.1973(3) -0.1429(2) 0.5921(2) 0.0278(7) Uani 1 1 d . . . . .
C35 C 0.2964(3) -0.2023(2) 0.6314(2) 0.0288(7) Uani 1 1 d . . . . .
C36 C 0.3779(4) -0.1740(3) 0.7122(2) 0.0384(8) Uani 1 1 d . . . . .
H61 H 0.3673 -0.115096 0.741622 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4741(4) -0.2305(3) 0.7501(3) 0.0489(11) Uani 1 1 d . . . . .
H60 H 0.528637 -0.210186 0.805194 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4910(4) -0.3158(3) 0.7083(3) 0.0534(12) Uani 1 1 d . . . . .
H59 H 0.557234 -0.354485 0.734264 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4115(5) -0.3447(3) 0.6288(3) 0.0514(11) Uani 1 1 d . . . . .
H58 H 0.422989 -0.403738 0.599796 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3144(4) -0.2889(3) 0.5902(3) 0.0402(9) Uani 1 1 d . . . . .
H57 H 0.260005 -0.310028 0.535289 0.048 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C13 1.999(4) . ?
Pt1 C13 1.999(4) 2_665 ?
Pt1 P1 2.2921(9) 2_665 ?
Pt1 P1 2.2922(9) . ?
Pt2 C33 2.003(3) . ?
Pt2 C33 2.003(3) 2_556 ?
Pt2 P2 2.2918(9) . ?
Pt2 P2 2.2918(9) 2_556 ?
P1 C9 1.814(3) . ?
P1 C5 1.815(4) . ?
P1 C1 1.824(4) . ?
P2 C25 1.814(4) . ?
P2 C29 1.821(3) . ?
P2 C21 1.823(3) . ?
C1 C2 1.522(6) . ?
C1 H9 0.99 . ?
C1 H1 0.99 . ?
C2 C3 1.560(7) . ?
C2 H8 0.99 . ?
C2 H7 0.99 . ?
C3 C4 1.422(7) . ?
C3 H6 0.99 . ?
C3 H2 0.99 . ?
C4 H4 0.98 . ?
C4 H5 0.98 . ?
C4 H3 0.98 . ?
C5 C6 1.544(5) . ?
C5 H10 0.99 . ?
C5 H11 0.99 . ?
C6 C7 1.493(6) . ?
C6 H12 0.99 . ?
C6 H18 0.99 . ?
C7 C8 1.515(6) . ?
C7 H13 0.99 . ?
C7 H17 0.99 . ?
C8 H15 0.98 . ?
C8 H16 0.98 . ?
C8 H14 0.98 . ?
C9 C10 1.536(5) . ?
C9 H26 0.99 . ?
C9 H27 0.99 . ?
C10 C11 1.488(6) . ?
C10 H19 0.99 . ?
C10 H20 0.99 . ?
C11 C12 1.521(7) . ?
C11 H25 0.99 . ?
C11 H24 0.99 . ?
C12 H21 0.98 . ?
C12 H22 0.98 . ?
C12 H23 0.98 . ?
C13 C14 1.209(5) . ?
C14 C15 1.436(5) . ?
C15 C16 1.394(5) . ?
C15 C20 1.394(5) . ?
C16 C17 1.388(5) . ?
C16 H32 0.95 . ?
C17 C18 1.365(6) . ?
C17 H31 0.95 . ?
C18 C19 1.372(6) . ?
C18 H30 0.95 . ?
C19 C20 1.379(5) . ?
C19 H29 0.95 . ?
C20 H28 0.95 . ?
C21 C22 1.532(5) . ?
C21 H34 0.99 . ?
C21 H33 0.99 . ?
C22 C23 1.507(5) . ?
C22 H35 0.99 . ?
C22 H36 0.99 . ?
C23 C24 1.508(6) . ?
C23 H37 0.99 . ?
C23 H41 0.99 . ?
C24 H39 0.98 . ?
C24 H40 0.98 . ?
C24 H38 0.98 . ?
C25 C26A 1.44(3) . ?
C25 C26B 1.58(3) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26A C27A 1.604(15) . ?
C26A H26A 0.99 . ?
C26A H26B 0.99 . ?
C27A C28A 0.878(11) . ?
C27A H27A 0.99 . ?
C27A H27B 0.99 . ?
C28A H28A 0.98 . ?
C28A H28B 0.98 . ?
C28A H28C 0.98 . ?
C26B C27B 1.530(14) . ?
C26B H26C 0.99 . ?
C26B H26D 0.99 . ?
C27B C28B 1.088(10) . ?
C27B H27C 0.99 . ?
C27B H27D 0.99 . ?
C28B H28D 0.98 . ?
C28B H28E 0.98 . ?
C28B H28F 0.98 . ?
C29 C30 1.530(5) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.484(6) . ?
C30 H55 0.99 . ?
C30 H54 0.99 . ?
C31 C32 1.514(6) . ?
C31 H53 0.99 . ?
C31 H52 0.99 . ?
C32 H50 0.98 . ?
C32 H51 0.98 . ?
C32 H49 0.98 . ?
C33 C34 1.202(4) . ?
C34 C35 1.440(4) . ?
C35 C40 1.388(5) . ?
C35 C36 1.394(5) . ?
C36 C37 1.385(5) . ?
C36 H61 0.95 . ?
C37 C38 1.373(6) . ?
C37 H60 0.95 . ?
C38 C39 1.374(6) . ?
C38 H59 0.95 . ?
C39 C40 1.388(5) . ?
C39 H58 0.95 . ?
C40 H57 0.95 . ?

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
C13 Pt1 C13 180.00(15) . 2_665 ?
C13 Pt1 P1 87.43(10) . 2_665 ?
C13 Pt1 P1 92.57(10) 2_665 2_665 ?
C13 Pt1 P1 92.56(10) . . ?
C13 Pt1 P1 87.44(10) 2_665 . ?
P1 Pt1 P1 180 2_665 . ?
C33 Pt2 C33 180.00(14) . 2_556 ?
C33 Pt2 P2 95.05(9) . . ?
C33 Pt2 P2 84.95(9) 2_556 . ?
C33 Pt2 P2 84.95(9) . 2_556 ?
C33 Pt2 P2 95.05(9) 2_556 2_556 ?
P2 Pt2 P2 180 . 2_556 ?
C9 P1 C5 106.00(17) . . ?
C9 P1 C1 106.08(17) . . ?
C5 P1 C1 104.96(18) . . ?
C9 P1 Pt1 110.73(13) . . ?
C5 P1 Pt1 111.60(13) . . ?
C1 P1 Pt1 116.74(12) . . ?
C25 P2 C29 105.51(18) . . ?
C25 P2 C21 103.72(18) . . ?
C29 P2 C21 101.57(15) . . ?
C25 P2 Pt2 117.17(13) . . ?
C29 P2 Pt2 112.81(12) . . ?
C21 P2 Pt2 114.42(12) . . ?
C2 C1 P1 116.3(3) . . ?
C2 C1 H9 108.2 . . ?
P1 C1 H9 108.2 . . ?
C2 C1 H1 108.2 . . ?
P1 C1 H1 108.2 . . ?
H9 C1 H1 107.4 . . ?
C1 C2 C3 112.8(4) . . ?
C1 C2 H8 109 . . ?
C3 C2 H8 109 . . ?
C1 C2 H7 109 . . ?
C3 C2 H7 109 . . ?
H8 C2 H7 107.8 . . ?
C4 C3 C2 115.3(5) . . ?
C4 C3 H6 108.5 . . ?
C2 C3 H6 108.5 . . ?
C4 C3 H2 108.5 . . ?
C2 C3 H2 108.5 . . ?
H6 C3 H2 107.5 . . ?
C3 C4 H4 109.5 . . ?
C3 C4 H5 109.5 . . ?
H4 C4 H5 109.5 . . ?
C3 C4 H3 109.5 . . ?
H4 C4 H3 109.5 . . ?
H5 C4 H3 109.5 . . ?
C6 C5 P1 111.3(3) . . ?
C6 C5 H10 109.4 . . ?
P1 C5 H10 109.4 . . ?
C6 C5 H11 109.4 . . ?
P1 C5 H11 109.4 . . ?
H10 C5 H11 108 . . ?
C7 C6 C5 114.5(3) . . ?
C7 C6 H12 108.6 . . ?
C5 C6 H12 108.6 . . ?
C7 C6 H18 108.6 . . ?
C5 C6 H18 108.6 . . ?
H12 C6 H18 107.6 . . ?
C6 C7 C8 112.3(4) . . ?
C6 C7 H13 109.1 . . ?
C8 C7 H13 109.1 . . ?
C6 C7 H17 109.1 . . ?
C8 C7 H17 109.1 . . ?
H13 C7 H17 107.9 . . ?
C7 C8 H15 109.5 . . ?
C7 C8 H16 109.5 . . ?
H15 C8 H16 109.5 . . ?
C7 C8 H14 109.5 . . ?
H15 C8 H14 109.5 . . ?
H16 C8 H14 109.5 . . ?
C10 C9 P1 111.2(3) . . ?
C10 C9 H26 109.4 . . ?
P1 C9 H26 109.4 . . ?
C10 C9 H27 109.4 . . ?
P1 C9 H27 109.4 . . ?
H26 C9 H27 108 . . ?
C11 C10 C9 115.7(4) . . ?
C11 C10 H19 108.4 . . ?
C9 C10 H19 108.4 . . ?
C11 C10 H20 108.4 . . ?
C9 C10 H20 108.4 . . ?
H19 C10 H20 107.4 . . ?
C10 C11 C12 112.7(4) . . ?
C10 C11 H25 109 . . ?
C12 C11 H25 109 . . ?
C10 C11 H24 109 . . ?
C12 C11 H24 109 . . ?
H25 C11 H24 107.8 . . ?
C11 C12 H21 109.5 . . ?
C11 C12 H22 109.5 . . ?
H21 C12 H22 109.5 . . ?
C11 C12 H23 109.5 . . ?
H21 C12 H23 109.5 . . ?
H22 C12 H23 109.5 . . ?
C14 C13 Pt1 176.7(3) . . ?
C13 C14 C15 176.4(4) . . ?
C16 C15 C20 117.5(3) . . ?
C16 C15 C14 120.3(3) . . ?
C20 C15 C14 122.1(3) . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H32 119.5 . . ?
C15 C16 H32 119.5 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H31 119.8 . . ?
C16 C17 H31 119.8 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H30 120.2 . . ?
C19 C18 H30 120.2 . . ?
C18 C19 C20 120.8(4) . . ?
C18 C19 H29 119.6 . . ?
C20 C19 H29 119.6 . . ?
C19 C20 C15 120.8(4) . . ?
C19 C20 H28 119.6 . . ?
C15 C20 H28 119.6 . . ?
C22 C21 P2 116.5(2) . . ?
C22 C21 H34 108.2 . . ?
P2 C21 H34 108.2 . . ?
C22 C21 H33 108.2 . . ?
P2 C21 H33 108.2 . . ?
H34 C21 H33 107.3 . . ?
C23 C22 C21 115.0(3) . . ?
C23 C22 H35 108.5 . . ?
C21 C22 H35 108.5 . . ?
C23 C22 H36 108.5 . . ?
C21 C22 H36 108.5 . . ?
H35 C22 H36 107.5 . . ?
C22 C23 C24 114.5(4) . . ?
C22 C23 H37 108.6 . . ?
C24 C23 H37 108.6 . . ?
C22 C23 H41 108.6 . . ?
C24 C23 H41 108.6 . . ?
H37 C23 H41 107.6 . . ?
C23 C24 H39 109.5 . . ?
C23 C24 H40 109.5 . . ?
H39 C24 H40 109.5 . . ?
C23 C24 H38 109.5 . . ?
H39 C24 H38 109.5 . . ?
H40 C24 H38 109.5 . . ?
C26A C25 P2 117.1(8) . . ?
C26B C25 P2 112.8(8) . . ?
C26A C25 H25A 110.4 . . ?
P2 C25 H25A 108 . . ?
C26A C25 H25B 105.6 . . ?
P2 C25 H25B 108 . . ?
H25A C25 H25B 107.2 . . ?
C25 C26A C27A 102.1(17) . . ?
C25 C26A H26A 108.8 . . ?
C27A C26A H26A 109.3 . . ?
C25 C26A H26B 113.7 . . ?
C27A C26A H26B 113.4 . . ?
H26A C26A H26B 109.1 . . ?
C28A C27A C26A 128.1(19) . . ?
C28A C27A H27A 104.7 . . ?
C26A C27A H27A 106.8 . . ?
C28A C27A H27B 104.4 . . ?
C26A C27A H27B 105.3 . . ?
H27A C27A H27B 105.8 . . ?
C27A C28A H28A 109.7 . . ?
C27A C28A H28B 109.8 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 108.9 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27B C26B C25 121.5(17) . . ?
C27B C26B H26C 105 . . ?
C25 C26B H26C 105 . . ?
C27B C26B H26D 108.7 . . ?
C25 C26B H26D 108.8 . . ?
H26C C26B H26D 106.9 . . ?
C28B C27B C26B 142.0(18) . . ?
C28B C27B H27C 102.2 . . ?
C26B C27B H27C 100 . . ?
C28B C27B H27D 102.2 . . ?
C26B C27B H27D 101.5 . . ?
H27C C27B H27D 104.8 . . ?
C27B C28B H28D 109.7 . . ?
C27B C28B H28E 109.3 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.4 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C30 C29 P2 115.0(2) . . ?
C30 C29 H29A 108.5 . . ?
P2 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
P2 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C31 C30 C29 114.0(3) . . ?
C31 C30 H55 108.7 . . ?
C29 C30 H55 108.7 . . ?
C31 C30 H54 108.7 . . ?
C29 C30 H54 108.7 . . ?
H55 C30 H54 107.6 . . ?
C30 C31 C32 113.5(4) . . ?
C30 C31 H53 108.9 . . ?
C32 C31 H53 108.9 . . ?
C30 C31 H52 108.9 . . ?
C32 C31 H52 108.9 . . ?
H53 C31 H52 107.7 . . ?
C31 C32 H50 109.5 . . ?
C31 C32 H51 109.5 . . ?
H50 C32 H51 109.5 . . ?
C31 C32 H49 109.5 . . ?
H50 C32 H49 109.5 . . ?
H51 C32 H49 109.5 . . ?
C34 C33 Pt2 174.6(3) . . ?
C33 C34 C35 178.7(4) . . ?
C40 C35 C36 118.0(3) . . ?
C40 C35 C34 121.3(3) . . ?
C36 C35 C34 120.7(3) . . ?
C37 C36 C35 121.0(4) . . ?
C37 C36 H61 119.5 . . ?
C35 C36 H61 119.5 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H60 119.9 . . ?
C36 C37 H60 119.9 . . ?
C37 C38 C39 119.4(4) . . ?
C37 C38 H59 120.3 . . ?
C39 C38 H59 120.3 . . ?
C38 C39 C40 120.8(4) . . ?
C38 C39 H58 119.6 . . ?
C40 C39 H58 119.6 . . ?
C39 C40 C35 120.5(4) . . ?
C39 C40 H57 119.8 . . ?
C35 C40 H57 119.8 . . ?

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 -55.4(4) . . . . ?
C5 P1 C1 C2 56.6(4) . . . . ?
Pt1 P1 C1 C2 -179.3(3) . . . . ?
P1 C1 C2 C3 -179.4(3) . . . . ?
C1 C2 C3 C4 70.2(6) . . . . ?
C9 P1 C5 C6 -177.7(3) . . . . ?
C1 P1 C5 C6 70.3(3) . . . . ?
Pt1 P1 C5 C6 -57.0(3) . . . . ?
P1 C5 C6 C7 166.6(3) . . . . ?
C5 C6 C7 C8 -178.7(4) . . . . ?
C5 P1 C9 C10 -175.0(3) . . . . ?
C1 P1 C9 C10 -63.7(3) . . . . ?
Pt1 P1 C9 C10 63.8(3) . . . . ?
P1 C9 C10 C11 -158.3(3) . . . . ?
C9 C10 C11 C12 70.6(5) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
C14 C15 C16 C17 -178.8(3) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C15 0.2(6) . . . . ?
C16 C15 C20 C19 -0.2(5) . . . . ?
C14 C15 C20 C19 178.6(4) . . . . ?
C25 P2 C21 C22 65.4(3) . . . . ?
C29 P2 C21 C22 174.7(3) . . . . ?
Pt2 P2 C21 C22 -63.4(3) . . . . ?
P2 C21 C22 C23 72.9(4) . . . . ?
C21 C22 C23 C24 65.5(5) . . . . ?
C29 P2 C25 C26A 56(2) . . . . ?
C21 P2 C25 C26A 162(2) . . . . ?
Pt2 P2 C25 C26A -71(2) . . . . ?
C29 P2 C25 C26B 59.3(17) . . . . ?
C21 P2 C25 C26B 165.7(17) . . . . ?
Pt2 P2 C25 C26B -67.2(17) . . . . ?
P2 C25 C26A C27A 174.7(12) . . . . ?
C25 C26A C27A C28A 125(2) . . . . ?
P2 C25 C26B C27B 164(2) . . . . ?
C25 C26B C27B C28B 130(3) . . . . ?
C25 P2 C29 C30 -90.4(3) . . . . ?
C21 P2 C29 C30 161.7(3) . . . . ?
Pt2 P2 C29 C30 38.7(3) . . . . ?
P2 C29 C30 C31 -179.6(3) . . . . ?
C29 C30 C31 C32 177.6(4) . . . . ?
C40 C35 C36 C37 0.1(5) . . . . ?
C34 C35 C36 C37 -179.6(3) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C39 C40 C35 0.2(6) . . . . ?
C36 C35 C40 C39 -0.2(5) . . . . ?
C34 C35 C40 C39 179.4(3) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1590508'
_audit_update_record             
;
2017-12-11 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;

_audit_creation_date             2017-12-07T10:19:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C22 H28 P2 Pt1'
_chemical_formula_sum            'C22 H28 P2 Pt'
_chemical_formula_weight         549.47

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.3735(18)
_cell_length_b                   5.7621(4)
_cell_length_c                   17.4350(13)
_cell_angle_alpha                90
_cell_angle_beta                 111.762(2)
_cell_angle_gamma                90
_cell_volume                     2180.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9410
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.45
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_T_max  0.745
_shelx_estimated_absorpt_T_min   0.1
_shelx_estimated_absorpt_T_max   0.419

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed x-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'APEX-II CCD'
_diffrn_orient_matrix_ub_11      -0.051665
_diffrn_orient_matrix_ub_12      0.080758
_diffrn_orient_matrix_ub_13      -0.026658
_diffrn_orient_matrix_ub_21      -0.003443
_diffrn_orient_matrix_ub_22      0.078567
_diffrn_orient_matrix_ub_23      0.037121
_diffrn_orient_matrix_ub_31      0.033657
_diffrn_orient_matrix_ub_32      0.132001
_diffrn_orient_matrix_ub_33      -0.005785
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_number            27935
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         26.486
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             27935
_reflns_number_gt                21129
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 software'
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0230P)²+2.5871P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         27935
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.079
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.765
_refine_diff_density_min         -1.3
_refine_diff_density_rms         0.122

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.5632(3) 0.5898(9) 0.9532(3) 0.0139(12) Uani 1 1 d . . . . .
C2 C 0.6025(3) 0.6460(8) 0.9276(3) 0.0130(12) Uani 1 1 d . . . . .
C3 C 0.6535(3) 0.7108(9) 0.9050(3) 0.0141(12) Uani 1 1 d . . . . .
C4 C 0.6775(3) 0.5570(10) 0.8621(4) 0.0199(14) Uani 1 1 d . . . . .
H4 H 0.658296 0.410703 0.844834 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7285(3) 0.6157(11) 0.8448(4) 0.0284(16) Uani 1 1 d . . . . .
H5 H 0.744059 0.50968 0.81562 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7574(3) 0.8284(11) 0.8696(4) 0.0308(17) Uani 1 1 d . . . . .
H6 H 0.793007 0.866874 0.858334 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7339(4) 0.9834(9) 0.9107(5) 0.0268(18) Uani 1 1 d . . . . .
H7 H 0.752972 1.130288 0.926985 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6827(3) 0.9259(10) 0.9284(4) 0.0187(13) Uani 1 1 d . . . . .
H8 H 0.667056 1.033994 0.956815 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3914(3) 0.0960(10) 0.8846(4) 0.0231(15) Uani 1 1 d . . . . .
H9A H 0.368426 0.035519 0.829073 0.035 Uiso 1 1 calc R U . . .
H9B H 0.362725 0.16787 0.906623 0.035 Uiso 1 1 calc R U . . .
H9C H 0.41327 -0.031561 0.920762 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4006(4) 0.5116(8) 0.8012(4) 0.0260(18) Uani 1 1 d . . . . .
H10A H 0.380064 0.428484 0.749157 0.039 Uiso 1 1 calc R U . . .
H10B H 0.427503 0.63189 0.793169 0.039 Uiso 1 1 calc R U . . .
H10C H 0.369608 0.583742 0.818946 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4917(3) 0.1576(9) 0.8310(4) 0.0211(14) Uani 1 1 d . . . . .
H11A H 0.513257 0.027562 0.866111 0.032 Uiso 1 1 calc R U . . .
H11B H 0.521946 0.264404 0.823726 0.032 Uiso 1 1 calc R U . . .
H11C H 0.464638 0.098579 0.777062 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9340(3) 0.4694(8) 0.3876(4) 0.0143(14) Uani 1 1 d . . . . .
C13 C 0.8942(3) 0.4507(9) 0.3202(4) 0.0170(14) Uani 1 1 d . . . . .
C14 C 0.8438(3) 0.4283(9) 0.2424(3) 0.0124(12) Uani 1 1 d . . . . .
C15 C 0.8282(3) 0.6079(9) 0.1838(4) 0.0169(13) Uani 1 1 d . . . . .
H15 H 0.852503 0.744968 0.194954 0.02 Uiso 1 1 calc R U . . .
C16 C 0.7788(3) 0.5896(10) 0.1109(4) 0.0227(15) Uani 1 1 d . . . . .
H16 H 0.769629 0.712513 0.071911 0.027 Uiso 1 1 calc R U . . .
C17 C 0.7417(3) 0.3913(10) 0.0935(4) 0.0224(15) Uani 1 1 d . . . . .
H17 H 0.706692 0.380161 0.043629 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7571(3) 0.2110(10) 0.1504(4) 0.0209(14) Uani 1 1 d . . . . .
H18 H 0.73267 0.074185 0.139 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8076(3) 0.2292(9) 0.2234(3) 0.0148(12) Uani 1 1 d . . . . .
H19 H 0.817763 0.103382 0.261361 0.018 Uiso 1 1 calc R U . . .
C20 C 1.1090(3) 0.9341(10) 0.5139(4) 0.0230(15) Uani 1 1 d . . . . .
H20A H 1.134008 1.005108 0.485827 0.034 Uiso 1 1 calc R U . . .
H20B H 1.135951 0.851517 0.563231 0.034 Uiso 1 1 calc R U . . .
H20C H 1.086339 1.055367 0.530155 0.034 Uiso 1 1 calc R U . . .
C21 C 1.0121(3) 0.9085(10) 0.3570(4) 0.0250(15) Uani 1 1 d . . . . .
H21A H 0.990051 1.029984 0.374178 0.038 Uiso 1 1 calc R U . . .
H21B H 0.982424 0.81106 0.314709 0.038 Uiso 1 1 calc R U . . .
H21C H 1.040434 0.980143 0.334269 0.038 Uiso 1 1 calc R U . . .
C22 C 1.1023(3) 0.5525(10) 0.4068(4) 0.0252(16) Uani 1 1 d . . . . .
H22A H 1.124694 0.650883 0.381621 0.038 Uiso 1 1 calc R U . . .
H22B H 1.075908 0.444099 0.365452 0.038 Uiso 1 1 calc R U . . .
H22C H 1.131729 0.465005 0.452754 0.038 Uiso 1 1 calc R U . . .
P1 P 0.44623(7) 0.3095(2) 0.87943(9) 0.0127(3) Uani 1 1 d . . . . .
P3 P 1.05517(7) 0.7322(2) 0.44496(9) 0.0129(3) Uani 1 1 d . . . . .
Pt1 Pt 0.5 0.5 1 0.01017(11) Uani 1 2 d S . P . .
Pt2 Pt 1 0.5 0.5 0.01021(11) Uani 1 2 d S . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.205(8) . ?
C1 Pt1 2.003(6) . ?
C2 C3 1.437(8) . ?
C3 C8 1.400(8) . ?
C3 C4 1.403(8) . ?
C4 C5 1.375(9) . ?
C4 H4 0.95 . ?
C5 C6 1.389(9) . ?
C5 H5 0.95 . ?
C6 C7 1.381(10) . ?
C6 H6 0.95 . ?
C7 C8 1.381(10) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 P1 1.802(6) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 P1 1.809(7) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 P1 1.810(6) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C13 1.203(9) . ?
C12 Pt2 2.003(7) . ?
C13 C14 1.435(9) . ?
C14 C19 1.390(8) . ?
C14 C15 1.404(8) . ?
C15 C16 1.367(9) . ?
C15 H15 0.95 . ?
C16 C17 1.397(10) . ?
C16 H16 0.95 . ?
C17 C18 1.388(8) . ?
C17 H17 0.95 . ?
C18 C19 1.383(8) . ?
C18 H18 0.95 . ?
C19 H19 0.95 . ?
C20 P3 1.806(6) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 P3 1.804(6) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 P3 1.808(6) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
P1 Pt1 2.2900(14) . ?
P3 Pt2 2.3003(14) . ?

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
C2 C1 Pt1 177.9(5) . . ?
C1 C2 C3 174.4(6) . . ?
C8 C3 C4 117.8(5) . . ?
C8 C3 C2 121.0(5) . . ?
C4 C3 C2 121.1(5) . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 Pt2 179.7(6) . . ?
C12 C13 C14 176.3(7) . . ?
C19 C14 C15 117.7(5) . . ?
C19 C14 C13 120.8(5) . . ?
C15 C14 C13 121.5(5) . . ?
C16 C15 C14 121.4(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 118.8(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 121.2(5) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
P3 C20 H20A 109.5 . . ?
P3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P3 C21 H21A 109.5 . . ?
P3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P3 C22 H22A 109.5 . . ?
P3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 P1 C11 104.2(3) . . ?
C9 P1 C10 104.2(3) . . ?
C11 P1 C10 104.1(3) . . ?
C9 P1 Pt1 116.1(2) . . ?
C11 P1 Pt1 116.3(2) . . ?
C10 P1 Pt1 110.7(2) . . ?
C21 P3 C20 103.6(3) . . ?
C21 P3 C22 103.5(3) . . ?
C20 P3 C22 104.2(3) . . ?
C21 P3 Pt2 117.4(2) . . ?
C20 P3 Pt2 117.2(2) . . ?
C22 P3 Pt2 109.4(2) . . ?
C1 Pt1 C1 180 3_667 . ?
C1 Pt1 P1 90.75(16) 3_667 . ?
C1 Pt1 P1 89.25(16) . . ?
C1 Pt1 P1 89.25(16) 3_667 3_667 ?
C1 Pt1 P1 90.75(16) . 3_667 ?
P1 Pt1 P1 180 . 3_667 ?
C12 Pt2 C12 180 . 3_766 ?
C12 Pt2 P3 90.54(17) . 3_766 ?
C12 Pt2 P3 89.46(17) 3_766 3_766 ?
C12 Pt2 P3 89.46(17) . . ?
C12 Pt2 P3 90.54(17) 3_766 . ?
P3 Pt2 P3 180.00(6) 3_766 . ?

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
C8 C3 C4 C5 0.9(9) . . . . ?
C2 C3 C4 C5 -176.4(6) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C4 C5 C6 C7 -1.1(10) . . . . ?
C5 C6 C7 C8 1.1(10) . . . . ?
C6 C7 C8 C3 -0.1(10) . . . . ?
C4 C3 C8 C7 -0.9(9) . . . . ?
C2 C3 C8 C7 176.4(6) . . . . ?
C19 C14 C15 C16 0.7(8) . . . . ?
C13 C14 C15 C16 -177.6(6) . . . . ?
C14 C15 C16 C17 1.0(10) . . . . ?
C15 C16 C17 C18 -1.8(9) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 C14 0.8(8) . . . . ?
C15 C14 C19 C18 -1.6(8) . . . . ?
C13 C14 C19 C18 176.7(5) . . . . ?



# END of CIF
