# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2run-mu_a
_database_code_depnum_ccdc_archive 'CCDC 2042866'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_2run-mu_a           
;
PROBLEM: Check Calcd Resid. Dens.  1.47A   From Pt2            -1.55 eA-3
RESPONSE: proximity of Pt
;
_vrf_PLAT977_2run-mu_a           
;
PROBLEM: Check Negative Difference Density on H15C             -0.67 eA-3
RESPONSE: proximity of Pt
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H42 P6 Pt2'
_chemical_formula_sum            'C15 H42 P6 Pt2'
_chemical_formula_weight         798.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.4148(5)
_cell_length_b                   9.8279(4)
_cell_length_c                   16.8925(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.453(2)
_cell_angle_gamma                90
_cell_volume                     2638.90(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.90


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    10.953
_shelx_estimated_absorpt_T_min   0.305
_shelx_estimated_absorpt_T_max   0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3621
_exptl_absorpt_correction_T_max  0.5120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0680
-2.00 -1.00 1.00 0.0180
-1.00 -2.00 2.00 0.0240
0.00 0.00 1.00 0.0260
-1.00 0.00 2.00 0.0300
-2.00 1.00 2.00 0.0240
1.00 -2.00 -1.00 0.0470
2.00 2.00 -1.00 0.0510

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            28596
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.418
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6309
_reflns_number_gt                5137
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.The displacement parameters of atoms P5 P6 C11 > C15 P2 C4 C5 P3 C6 C7 
were restrained to the same value with similarity restraint SIMU 0.002. 

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+23.3125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6309
_refine_ls_number_parameters     220
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.28621(2) 0.33835(2) 0.57130(2) 0.01033(6) Uani 1 1 d . . . . .
Pt2 Pt 0.21938(2) 0.35130(2) 0.38574(2) 0.01072(6) Uani 1 1 d . . . . .
P1 P 0.17358(11) 0.21549(18) 0.58145(11) 0.0152(3) Uani 1 1 d . . . . .
P2 P 0.10589(11) 0.22882(18) 0.39299(12) 0.0167(4) Uani 1 1 d . U . . .
P3 P 0.28009(11) 0.56565(17) 0.58297(11) 0.0152(3) Uani 1 1 d . U . . .
P4 P 0.20726(11) 0.57793(17) 0.39538(11) 0.0152(3) Uani 1 1 d . . . . .
P5 P 0.40368(11) 0.23894(18) 0.55395(12) 0.0174(4) Uani 1 1 d . U . . .
P6 P 0.33693(11) 0.25777(19) 0.36455(12) 0.0192(4) Uani 1 1 d . U . . .
C1 C 0.1815(5) 0.0289(7) 0.5932(6) 0.0317(19) Uani 1 1 d . . . . .
H1A H 0.125427 -0.009326 0.588935 0.048 Uiso 1 1 calc R U . . .
H1B H 0.218373 0.006441 0.646715 0.048 Uiso 1 1 calc R U . . .
H1C H 0.204881 -0.009522 0.550022 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1231(5) 0.2520(9) 0.6644(5) 0.0266(17) Uani 1 1 d . . . . .
H2A H 0.071403 0.198441 0.656569 0.040 Uiso 1 1 calc R U . . .
H2B H 0.109490 0.349146 0.664082 0.040 Uiso 1 1 calc R U . . .
H2C H 0.161570 0.228103 0.716889 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0808(4) 0.2328(7) 0.4939(4) 0.0191(15) Uani 1 1 d . . . . .
H3A H 0.052203 0.319846 0.499255 0.023 Uiso 1 1 calc R U . . .
H3AB H 0.040885 0.158250 0.496212 0.023 Uiso 1 1 calc R U . . .
C4 C 0.0032(4) 0.2803(8) 0.3278(5) 0.0260(14) Uani 1 1 d . U . . .
H4A H -0.040404 0.218214 0.336639 0.039 Uiso 1 1 calc R U . . .
H4B H 0.005080 0.276796 0.270330 0.039 Uiso 1 1 calc R U . . .
H4C H -0.009690 0.373238 0.341806 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1002(5) 0.0445(8) 0.3708(5) 0.0274(14) Uani 1 1 d . U . . .
H5A H 0.050049 0.006227 0.383972 0.041 Uiso 1 1 calc R U . . .
H5B H 0.150535 -0.000414 0.403932 0.041 Uiso 1 1 calc R U . . .
H5C H 0.096989 0.030027 0.312698 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3656(5) 0.6586(8) 0.6529(5) 0.0261(14) Uani 1 1 d . U . . .
H6A H 0.354663 0.756610 0.647261 0.039 Uiso 1 1 calc R U . . .
H6B H 0.419076 0.638068 0.639539 0.039 Uiso 1 1 calc R U . . .
H6C H 0.368831 0.630791 0.709340 0.039 Uiso 1 1 calc R U . . .
C7 C 0.1910(5) 0.6395(7) 0.6148(5) 0.0225(13) Uani 1 1 d . U . . .
H7A H 0.193181 0.738880 0.611265 0.034 Uiso 1 1 calc R U . . .
H7B H 0.193791 0.612720 0.671306 0.034 Uiso 1 1 calc R U . . .
H7C H 0.138290 0.606365 0.578891 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2746(4) 0.6564(7) 0.4861(4) 0.0179(14) Uani 1 1 d . . . . .
H8A H 0.254092 0.750002 0.491061 0.022 Uiso 1 1 calc R U . . .
H8AB H 0.332204 0.663662 0.478250 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2294(5) 0.6876(8) 0.3149(5) 0.0286(18) Uani 1 1 d . . . . .
H9A H 0.219350 0.782869 0.326794 0.043 Uiso 1 1 calc R U . . .
H9B H 0.192341 0.662211 0.261922 0.043 Uiso 1 1 calc R U . . .
H9C H 0.288175 0.676163 0.313042 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1036(5) 0.6462(8) 0.3976(6) 0.0322(18) Uani 1 1 d . . . . .
H10A H 0.108213 0.744334 0.408055 0.048 Uiso 1 1 calc R U . . .
H10B H 0.083754 0.601229 0.441028 0.048 Uiso 1 1 calc R U . . .
H10C H 0.063664 0.629472 0.344790 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4139(5) 0.0542(8) 0.5631(5) 0.0297(14) Uani 1 1 d . U . . .
H11A H 0.467647 0.026026 0.552919 0.044 Uiso 1 1 calc R U . . .
H11B H 0.367577 0.010938 0.523049 0.044 Uiso 1 1 calc R U . . .
H11C H 0.411987 0.026431 0.618362 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5058(4) 0.2869(8) 0.6212(5) 0.0274(14) Uani 1 1 d . U . . .
H12A H 0.550202 0.230642 0.608460 0.041 Uiso 1 1 calc R U . . .
H12B H 0.504693 0.272743 0.678301 0.041 Uiso 1 1 calc R U . . .
H12C H 0.517132 0.383016 0.612602 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4270(4) 0.2703(7) 0.4546(4) 0.0183(8) Uani 1 1 d . U . . .
H13A H 0.470389 0.204430 0.447874 0.022 Uiso 1 1 calc R U . . .
H13B H 0.451488 0.362510 0.455556 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3394(5) 0.0785(8) 0.3368(6) 0.0348(16) Uani 1 1 d . U . . .
H14A H 0.395851 0.054909 0.331545 0.052 Uiso 1 1 calc R U . . .
H14B H 0.298370 0.062251 0.284602 0.052 Uiso 1 1 calc R U . . .
H14C H 0.325391 0.022022 0.379364 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3825(4) 0.3266(9) 0.2858(5) 0.0292(14) Uani 1 1 d . U . . .
H15A H 0.433104 0.274759 0.284269 0.044 Uiso 1 1 calc R U . . .
H15B H 0.397542 0.422211 0.297914 0.044 Uiso 1 1 calc R U . . .
H15C H 0.341580 0.320045 0.232678 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P5 2.2451(17) . ?
Pt1 P3 2.2470(17) . ?
Pt1 P1 2.2503(17) . ?
Pt1 Pt2 3.0543(4) . ?
Pt2 P6 2.2452(17) . ?
Pt2 P4 2.2458(17) . ?
Pt2 P2 2.2470(17) . ?
P1 C2 1.832(7) . ?
P1 C1 1.846(7) . ?
P1 C3 1.847(7) . ?
P2 C4 1.839(8) . ?
P2 C5 1.847(8) . ?
P2 C3 1.852(7) . ?
P3 C7 1.829(7) . ?
P3 C6 1.837(7) . ?
P3 C8 1.846(7) . ?
P4 C8 1.822(7) . ?
P4 C10 1.837(7) . ?
P4 C9 1.841(7) . ?
P5 C11 1.827(8) . ?
P5 C12 1.837(8) . ?
P5 C13 1.838(7) . ?
P6 C15 1.812(8) . ?
P6 C14 1.827(8) . ?
P6 C13 1.841(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
P5 Pt1 P3 120.18(7) . . ?
P5 Pt1 P1 121.68(7) . . ?
P3 Pt1 P1 118.11(6) . . ?
P5 Pt1 Pt2 89.10(5) . . ?
P3 Pt1 Pt2 92.07(5) . . ?
P1 Pt1 Pt2 90.52(5) . . ?
P6 Pt2 P4 120.86(7) . . ?
P6 Pt2 P2 123.14(7) . . ?
P4 Pt2 P2 115.95(7) . . ?
P6 Pt2 Pt1 92.50(5) . . ?
P4 Pt2 Pt1 89.00(5) . . ?
P2 Pt2 Pt1 90.69(5) . . ?
C2 P1 C1 98.4(4) . . ?
C2 P1 C3 98.9(3) . . ?
C1 P1 C3 101.5(4) . . ?
C2 P1 Pt1 119.3(3) . . ?
C1 P1 Pt1 120.3(3) . . ?
C3 P1 Pt1 114.7(2) . . ?
C4 P2 C5 99.0(4) . . ?
C4 P2 C3 99.4(3) . . ?
C5 P2 C3 101.3(3) . . ?
C4 P2 Pt2 117.9(3) . . ?
C5 P2 Pt2 121.0(2) . . ?
C3 P2 Pt2 114.6(2) . . ?
C7 P3 C6 98.8(4) . . ?
C7 P3 C8 101.7(3) . . ?
C6 P3 C8 101.0(3) . . ?
C7 P3 Pt1 118.5(2) . . ?
C6 P3 Pt1 120.5(3) . . ?
C8 P3 Pt1 113.3(2) . . ?
C8 P4 C10 101.5(4) . . ?
C8 P4 C9 100.6(3) . . ?
C10 P4 C9 98.9(4) . . ?
C8 P4 Pt2 115.8(2) . . ?
C10 P4 Pt2 117.6(3) . . ?
C9 P4 Pt2 119.3(3) . . ?
C11 P5 C12 98.8(4) . . ?
C11 P5 C13 102.0(4) . . ?
C12 P5 C13 99.0(3) . . ?
C11 P5 Pt1 119.0(3) . . ?
C12 P5 Pt1 119.3(3) . . ?
C13 P5 Pt1 115.3(2) . . ?
C15 P6 C14 97.6(4) . . ?
C15 P6 C13 100.8(3) . . ?
C14 P6 C13 102.2(4) . . ?
C15 P6 Pt2 119.5(3) . . ?
C14 P6 Pt2 120.7(3) . . ?
C13 P6 Pt2 112.7(2) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 P2 114.0(3) . . ?
P1 C3 H3A 108.8 . . ?
P2 C3 H3A 108.8 . . ?
P1 C3 H3AB 108.8 . . ?
P2 C3 H3AB 108.8 . . ?
H3A C3 H3AB 107.7 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P3 C6 H6A 109.5 . . ?
P3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P4 C8 P3 115.2(4) . . ?
P4 C8 H8A 108.5 . . ?
P3 C8 H8A 108.5 . . ?
P4 C8 H8AB 108.5 . . ?
P3 C8 H8AB 108.5 . . ?
H8A C8 H8AB 107.5 . . ?
P4 C9 H9A 109.5 . . ?
P4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P5 C11 H11A 109.5 . . ?
P5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P5 C12 H12A 109.5 . . ?
P5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P5 C13 P6 115.8(4) . . ?
P5 C13 H13A 108.3 . . ?
P6 C13 H13A 108.3 . . ?
P5 C13 H13B 108.3 . . ?
P6 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
P6 C14 H14A 109.5 . . ?
P6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P6 C15 H15A 109.5 . . ?
P6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 P1 C3 P2 171.4(4) . . . . ?
C1 P1 C3 P2 -88.1(5) . . . . ?
Pt1 P1 C3 P2 43.2(4) . . . . ?
C4 P2 C3 P1 -169.9(4) . . . . ?
C5 P2 C3 P1 88.9(4) . . . . ?
Pt2 P2 C3 P1 -43.2(4) . . . . ?
C10 P4 C8 P3 84.5(4) . . . . ?
C9 P4 C8 P3 -174.0(4) . . . . ?
Pt2 P4 C8 P3 -44.0(4) . . . . ?
C7 P3 C8 P4 -87.9(4) . . . . ?
C6 P3 C8 P4 170.7(4) . . . . ?
Pt1 P3 C8 P4 40.4(4) . . . . ?
C11 P5 C13 P6 86.8(4) . . . . ?
C12 P5 C13 P6 -172.2(4) . . . . ?
Pt1 P5 C13 P6 -43.7(4) . . . . ?
C15 P6 C13 P5 169.5(4) . . . . ?
C14 P6 C13 P5 -90.2(5) . . . . ?
Pt2 P6 C13 P5 40.9(4) . . . . ?

_refine_diff_density_max         1.374
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.225


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 2042870'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         17 Report
RESPONSE: Reflection affected by beamstop
;
_vrf_PLAT974_test_a              
;
PROBLEM: Check Calcd Negative Resid. Density on     Pt1_2      -1.26 eA-3
RESPONSE: proximity of Pt
;
_vrf_PLAT977_test_a              
;
PROBLEM: Check Negative Difference Density on H1A_2            -0.31 eA-3
RESPONSE: proximity of Pt
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        7-I
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H28 I4 P4 Pt2, C6 H6'
_chemical_formula_sum            'C16 H34 I4 P4 Pt2'
_chemical_formula_weight         1248.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4725(18)
_cell_length_b                   8.5638(18)
_cell_length_c                   10.4628(13)
_cell_angle_alpha                111.406(12)
_cell_angle_beta                 90.373(7)
_cell_angle_gamma                92.437(8)
_cell_volume                     705.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      26.78


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.936
_exptl_crystal_F_000             558.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    14.498
_shelx_estimated_absorpt_T_min   0.118
_shelx_estimated_absorpt_T_max   0.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1166
_exptl_absorpt_correction_T_max  0.2070
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0060
0.00 0.00 1.00 0.1070
0.00 1.00 -1.00 0.0080
-1.00 1.00 1.00 0.0910
1.00 0.00 -1.00 0.0320
1.00 -1.00 1.00 0.0590
-1.00 1.00 -1.00 0.0200
-1.00 -1.00 0.00 0.0100
0.00 -1.00 0.00 0.0240

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            10503
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.558
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2772
_reflns_number_gt                2770
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.6595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2772
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0146
_refine_ls_R_factor_gt           0.0145
_refine_ls_wR_factor_ref         0.0340
_refine_ls_wR_factor_gt          0.0340
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.0075(4) -0.1350(4) 0.0434(3) 0.0183(6) Uani 1 1 d . . . . .
H1_1 H 0.012835 -0.226784 0.073466 0.022 Uiso 1 1 calc R U . . .
C2_1 C -0.1002(4) -0.0112(4) 0.1009(3) 0.0186(6) Uani 1 1 d . . . . .
H2_1 H -0.169162 -0.019253 0.169756 0.022 Uiso 1 1 calc R U . . .
C3_1 C -0.1070(4) 0.1235(4) 0.0580(3) 0.0193(6) Uani 1 1 d . . . . .
H3_1 H -0.179934 0.208208 0.098051 0.023 Uiso 1 1 calc R U . . .
C1_2 C 0.4548(4) 0.3026(4) 0.0992(3) 0.0196(6) Uani 1 1 d . . . . .
H1A_2 H 0.376701 0.216639 0.043393 0.029 Uiso 1 1 calc R U . . .
H1B_2 H 0.540149 0.248643 0.128611 0.029 Uiso 1 1 calc R U . . .
H1C_2 H 0.498432 0.365343 0.044697 0.029 Uiso 1 1 calc R U . . .
Pt1_2 Pt 0.51683(2) 0.63853(2) 0.42146(2) 0.01016(5) Uani 1 1 d . . . . .
P1_2 P 0.36018(9) 0.44598(9) 0.24960(7) 0.01190(14) Uani 1 1 d . . . . .
I1_2 I 0.73701(2) 0.63091(2) 0.24364(2) 0.01779(6) Uani 1 1 d . . . . .
C2_2 C 0.2171(4) 0.5436(4) 0.1766(3) 0.0178(6) Uani 1 1 d . . . . .
H2A_2 H 0.272581 0.616639 0.136231 0.027 Uiso 1 1 calc R U . . .
H2B_2 H 0.148042 0.610558 0.248861 0.027 Uiso 1 1 calc R U . . .
H2C_2 H 0.153322 0.456446 0.105197 0.027 Uiso 1 1 calc R U . . .
I2_2 I 0.26299(2) 0.71133(2) 0.56928(2) 0.01454(5) Uani 1 1 d . . . . .
P2_2 P 0.32564(9) 0.18412(9) 0.39742(7) 0.01262(14) Uani 1 1 d . . . . .
C3_2 C 0.2350(3) 0.3032(4) 0.3043(3) 0.0140(5) Uani 1 1 d . . . . .
H3A_2 H 0.180811 0.221311 0.221287 0.017 Uiso 1 1 calc R U . . .
H3AB_2 H 0.152212 0.370102 0.363043 0.017 Uiso 1 1 calc R U . . .
C4_2 C 0.4146(4) 0.0073(4) 0.2679(3) 0.0203(6) Uani 1 1 d . . . . .
H4A_2 H 0.336414 -0.050832 0.194695 0.030 Uiso 1 1 calc R U . . .
H4B_2 H 0.450111 -0.070594 0.310048 0.030 Uiso 1 1 calc R U . . .
H4C_2 H 0.505213 0.048157 0.229174 0.030 Uiso 1 1 calc R U . . .
C5_2 C 0.1512(4) 0.0799(4) 0.4345(3) 0.0195(6) Uani 1 1 d . . . . .
H5A_2 H 0.097540 0.009188 0.348221 0.029 Uiso 1 1 calc R U . . .
H5B_2 H 0.079611 0.164171 0.489665 0.029 Uiso 1 1 calc R U . . .
H5C_2 H 0.182181 0.009838 0.485612 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 C3_1 1.388(5) 2 ?
C1_1 C2_1 1.394(4) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.386(5) . ?
C2_1 H2_1 0.9500 . ?
C3_1 H3_1 0.9500 . ?
C1_2 P1_2 1.821(3) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
Pt1_2 P1_2 2.3092(8) . ?
Pt1_2 P2_2 2.3180(8) 2_666 ?
Pt1_2 I2_2 2.6191(5) . ?
Pt1_2 I1_2 2.6292(4) . ?
P1_2 C2_2 1.815(3) . ?
P1_2 C3_2 1.832(3) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
P2_2 C5_2 1.811(3) . ?
P2_2 C4_2 1.819(3) . ?
P2_2 C3_2 1.833(3) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?

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
C3_1 C1_1 C2_1 119.7(3) 2 . ?
C3_1 C1_1 H1_1 120.1 2 . ?
C2_1 C1_1 H1_1 120.1 . . ?
C3_1 C2_1 C1_1 120.2(3) . . ?
C3_1 C2_1 H2_1 119.9 . . ?
C1_1 C2_1 H2_1 119.9 . . ?
C2_1 C3_1 C1_1 120.1(3) . 2 ?
C2_1 C3_1 H3_1 119.9 . . ?
C1_1 C3_1 H3_1 119.9 2 . ?
P1_2 C1_2 H1A_2 109.5 . . ?
P1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
P1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
P1_2 Pt1_2 P2_2 175.32(2) . 2_666 ?
P1_2 Pt1_2 I2_2 87.56(2) . . ?
P2_2 Pt1_2 I2_2 91.55(2) 2_666 . ?
P1_2 Pt1_2 I1_2 90.50(2) . . ?
P2_2 Pt1_2 I1_2 91.71(2) 2_666 . ?
I2_2 Pt1_2 I1_2 162.580(8) . . ?
C2_2 P1_2 C1_2 103.27(15) . . ?
C2_2 P1_2 C3_2 102.43(14) . . ?
C1_2 P1_2 C3_2 102.52(15) . . ?
C2_2 P1_2 Pt1_2 112.95(10) . . ?
C1_2 P1_2 Pt1_2 118.71(11) . . ?
C3_2 P1_2 Pt1_2 114.97(10) . . ?
P1_2 C2_2 H2A_2 109.5 . . ?
P1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
P1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C5_2 P2_2 C4_2 100.43(16) . . ?
C5_2 P2_2 C3_2 100.20(14) . . ?
C4_2 P2_2 C3_2 106.03(14) . . ?
C5_2 P2_2 Pt1_2 118.92(11) . 2_666 ?
C4_2 P2_2 Pt1_2 118.68(11) . 2_666 ?
C3_2 P2_2 Pt1_2 110.35(10) . 2_666 ?
P1_2 C3_2 P2_2 119.14(16) . . ?
P1_2 C3_2 H3A_2 107.5 . . ?
P2_2 C3_2 H3A_2 107.5 . . ?
P1_2 C3_2 H3AB_2 107.5 . . ?
P2_2 C3_2 H3AB_2 107.5 . . ?
H3A_2 C3_2 H3AB_2 107.0 . . ?
P2_2 C4_2 H4A_2 109.5 . . ?
P2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
P2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
P2_2 C5_2 H5A_2 109.5 . . ?
P2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
P2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3_1 C1_1 C2_1 C3_1 -0.6(5) 2 . . . ?
C1_1 C2_1 C3_1 C1_1 0.6(5) . . . 2 ?
C2_2 P1_2 C3_2 P2_2 -175.66(17) . . . . ?
C1_2 P1_2 C3_2 P2_2 77.50(19) . . . . ?
Pt1_2 P1_2 C3_2 P2_2 -52.76(19) . . . . ?
C5_2 P2_2 C3_2 P1_2 176.28(18) . . . . ?
C4_2 P2_2 C3_2 P1_2 -79.7(2) . . . . ?
Pt1_2 P2_2 C3_2 P1_2 50.06(19) 2_666 . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.161


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_test_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2042867'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_test_a              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.1 Ratio
RESPONSE: potential disorder which was not modelled
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        4-Cl(Tip)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H51 B Cl2 P4 Pt2, 2(C H2 Cl2)'
_chemical_formula_sum            'C27 H55 B Cl6 P4 Pt2'
_chemical_formula_weight         1117.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.217(7)
_cell_length_b                   9.891(3)
_cell_length_c                   26.831(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.952(14)
_cell_angle_gamma                90
_cell_volume                     4023(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.75


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    7.522
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2572
_exptl_absorpt_correction_T_max  0.3824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.1130
1.00 1.00 -1.00 0.0740
1.00 1.00 1.00 0.0450
1.00 0.00 -1.00 0.0320
-1.00 0.00 1.00 0.0590
1.00 0.00 1.00 0.0270
-1.00 0.00 -1.00 0.0820
1.00 -1.00 0.00 0.0490
-1.00 1.00 0.00 0.0930
0.00 1.00 1.00 0.0630
0.00 1.00 -1.00 0.0820

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            46615
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         26.774
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8584
_reflns_number_gt                7530
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains 2 DCM molecules, one of which is 2-fold disordered, modelled in a 34:66 ratio. 
1,2- and 1,3-distances within the disorder were restrained using SAME and ADPs using SIMU 0.01

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0112P)²+4.9113P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8584
_refine_ls_number_parameters     403
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0423
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_3 C 0.239(2) 0.749(3) 0.3625(12) 0.083(5) Uani 0.34(2) 1 d D U P A 1
H1A_3 H 0.178327 0.759702 0.372012 0.100 Uiso 0.34(2) 1 calc R U P A 1
H1AB_3 H 0.245108 0.803359 0.331969 0.100 Uiso 0.34(2) 1 calc R U P A 1
Cl1_3 Cl 0.3124(9) 0.810(3) 0.4104(7) 0.109(4) Uani 0.34(2) 1 d D U P A 1
Cl2_3 Cl 0.2579(10) 0.5820(16) 0.3497(4) 0.068(3) Uani 0.34(2) 1 d D U P A 1
C1_31 C 0.2362(8) 0.7532(10) 0.3721(6) 0.055(3) Uani 0.66(2) 1 d D U P A -1
H1A_31 H 0.211918 0.795607 0.340447 0.066 Uiso 0.66(2) 1 calc R U P A -1
H1AB_31 H 0.186736 0.740218 0.393290 0.066 Uiso 0.66(2) 1 calc R U P A -1
Cl1_31 Cl 0.3116(3) 0.8637(7) 0.40239(16) 0.0506(15) Uani 0.66(2) 1 d D U P A
-1
Cl2_31 Cl 0.2787(7) 0.5953(7) 0.3585(4) 0.097(2) Uani 0.66(2) 1 d D U P A -1
C1_4 C 0.5087(4) 0.1040(6) 0.42620(17) 0.0508(14) Uani 1 1 d . . . . .
H1A_4 H 0.539296 0.116188 0.395417 0.061 Uiso 1 1 calc R U . . .
H1AB_4 H 0.483295 0.011817 0.425474 0.061 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.42404(9) 0.22117(14) 0.42657(4) 0.0473(3) Uani 1 1 d . . . . .
Cl2_4 Cl 0.58607(9) 0.11948(15) 0.47886(5) 0.0526(4) Uani 1 1 d . . . . .
Pt1_1 Pt 0.82494(2) 0.51897(2) 0.28266(2) 0.01214(4) Uani 1 1 d . . . . .
C1_1 C 0.9098(2) 0.2802(4) 0.37221(13) 0.0196(8) Uani 1 1 d . . . . .
H1A_1 H 0.939560 0.349957 0.394131 0.024 Uiso 1 1 calc R U . . .
H1AB_1 H 0.944406 0.195724 0.376885 0.024 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.60825(6) 0.14219(9) 0.31525(3) 0.01747(19) Uani 1 1 d . . . . .
P2_1 P 0.59631(6) 0.46526(10) 0.28437(3) 0.0153(2) Uani 1 1 d . . . . .
B1_1 B 0.7713(3) 0.5223(4) 0.34913(15) 0.0150(9) Uani 1 1 d . . . . .
Pt2_1 Pt 0.69525(2) 0.35492(2) 0.34020(2) 0.01296(4) Uani 1 1 d . . . . .
C2_1 C 0.6159(2) 0.6455(4) 0.27350(13) 0.0167(8) Uani 1 1 d . . . . .
H2A_1 H 0.604712 0.696507 0.304061 0.020 Uiso 1 1 calc R U . . .
H2AB_1 H 0.573099 0.677337 0.246121 0.020 Uiso 1 1 calc R U . . .
Cl2_1 Cl 0.88546(6) 0.49686(9) 0.19875(3) 0.01816(19) Uani 1 1 d . . . . .
P3_1 P 0.91121(6) 0.33484(10) 0.30695(3) 0.0156(2) Uani 1 1 d . . . . .
C3_1 C 0.7926(3) 0.0680(4) 0.39545(14) 0.0237(9) Uani 1 1 d . . . . .
H3A_1 H 0.738232 0.041936 0.410075 0.036 Uiso 1 1 calc R U . . .
H3B_1 H 0.843618 0.033085 0.416295 0.036 Uiso 1 1 calc R U . . .
H3C_1 H 0.792291 0.030242 0.361672 0.036 Uiso 1 1 calc R U . . .
P4_1 P 0.79922(7) 0.25078(10) 0.39233(3) 0.0171(2) Uani 1 1 d . . . . .
C5_1 C 0.8786(3) 0.1843(4) 0.27161(14) 0.0225(9) Uani 1 1 d . . . . .
H5A_1 H 0.917581 0.109201 0.282644 0.034 Uiso 1 1 calc R U . . .
H5B_1 H 0.882963 0.201065 0.235914 0.034 Uiso 1 1 calc R U . . .
H5C_1 H 0.817592 0.161048 0.277162 0.034 Uiso 1 1 calc R U . . .
C6_1 C 1.0275(2) 0.3505(4) 0.29836(14) 0.0227(9) Uani 1 1 d . . . . .
H6A_1 H 1.056745 0.263321 0.305256 0.034 Uiso 1 1 calc R U . . .
H6B_1 H 1.054098 0.418954 0.321367 0.034 Uiso 1 1 calc R U . . .
H6C_1 H 1.034694 0.377541 0.263809 0.034 Uiso 1 1 calc R U . . .
C7_1 C 0.7158(3) 0.7155(4) 0.19056(13) 0.0265(10) Uani 1 1 d . . . . .
H7A_1 H 0.668778 0.781894 0.182910 0.040 Uiso 1 1 calc R U . . .
H7B_1 H 0.700732 0.631003 0.172748 0.040 Uiso 1 1 calc R U . . .
H7C_1 H 0.771394 0.750781 0.179925 0.040 Uiso 1 1 calc R U . . .
C8_1 C 0.7481(3) 0.8494(4) 0.28380(16) 0.0287(10) Uani 1 1 d . . . . .
H8A_1 H 0.699152 0.909694 0.272710 0.043 Uiso 1 1 calc R U . . .
H8B_1 H 0.803154 0.885567 0.272786 0.043 Uiso 1 1 calc R U . . .
H8C_1 H 0.752937 0.842967 0.320387 0.043 Uiso 1 1 calc R U . . .
C9_1 C 0.5908(3) 0.3946(4) 0.22192(13) 0.0215(9) Uani 1 1 d . . . . .
H9A_1 H 0.545029 0.441485 0.200528 0.032 Uiso 1 1 calc R U . . .
H9B_1 H 0.576495 0.298182 0.223300 0.032 Uiso 1 1 calc R U . . .
H9C_1 H 0.647923 0.406022 0.208133 0.032 Uiso 1 1 calc R U . . .
C10_1 C 0.4836(2) 0.4630(4) 0.30106(14) 0.0223(9) Uani 1 1 d . . . . .
H10A_1 H 0.444926 0.504054 0.274112 0.033 Uiso 1 1 calc R U . . .
H10B_1 H 0.479536 0.514265 0.332030 0.033 Uiso 1 1 calc R U . . .
H10C_1 H 0.465213 0.369328 0.306082 0.033 Uiso 1 1 calc R U . . .
C4_1 C 0.8109(3) 0.3019(4) 0.45763(13) 0.0266(10) Uani 1 1 d . . . . .
H4A_1 H 0.759082 0.272210 0.474000 0.040 Uiso 1 1 calc R U . . .
H4B_1 H 0.815837 0.400561 0.459736 0.040 Uiso 1 1 calc R U . . .
H4C_1 H 0.864026 0.260500 0.474356 0.040 Uiso 1 1 calc R U . . .
P1_1 P 0.72785(6) 0.68372(10) 0.25717(3) 0.0153(2) Uani 1 1 d . . . . .
C1_2 C 0.7857(3) 0.6213(4) 0.39586(13) 0.0153(8) Uani 1 1 d . . . . .
C2_2 C 0.7149(3) 0.6605(4) 0.42434(13) 0.0179(8) Uani 1 1 d . . . . .
C3_2 C 0.7309(3) 0.7390(4) 0.46718(13) 0.0193(8) Uani 1 1 d . . . . .
H3_2 H 0.682271 0.764172 0.485113 0.023 Uiso 1 1 calc R U . . .
C4_2 C 0.8138(3) 0.7819(4) 0.48480(13) 0.0217(9) Uani 1 1 d . . . . .
C5_2 C 0.8830(3) 0.7459(4) 0.45728(13) 0.0204(9) Uani 1 1 d . . . . .
H5_2 H 0.940825 0.775008 0.468562 0.024 Uiso 1 1 calc R U . . .
C6_2 C 0.8715(3) 0.6686(4) 0.41359(13) 0.0167(8) Uani 1 1 d . . . . .
C7_2 C 0.9529(3) 0.6425(4) 0.38623(14) 0.0211(9) Uani 1 1 d . . . . .
H7_2 H 0.938348 0.567992 0.361695 0.025 Uiso 1 1 calc R U . . .
C8_2 C 0.9767(3) 0.7673(4) 0.35656(15) 0.0328(11) Uani 1 1 d . . . . .
H8A_2 H 1.028381 0.747490 0.338418 0.049 Uiso 1 1 calc R U . . .
H8B_2 H 0.990112 0.842884 0.379595 0.049 Uiso 1 1 calc R U . . .
H8C_2 H 0.926826 0.791587 0.332664 0.049 Uiso 1 1 calc R U . . .
C9_2 C 1.0320(3) 0.5963(5) 0.42124(15) 0.0322(11) Uani 1 1 d . . . . .
H9A_2 H 1.078624 0.563291 0.401349 0.048 Uiso 1 1 calc R U . . .
H9B_2 H 1.013670 0.523485 0.442838 0.048 Uiso 1 1 calc R U . . .
H9C_2 H 1.054300 0.672612 0.441927 0.048 Uiso 1 1 calc R U . . .
C10_2 C 0.6192(3) 0.6228(4) 0.41031(14) 0.0251(9) Uani 1 1 d . . . . .
H10_2 H 0.616657 0.573127 0.377756 0.030 Uiso 1 1 calc R U . . .
C11_2 C 0.5613(3) 0.7484(5) 0.40251(16) 0.0353(11) Uani 1 1 d . . . . .
H11A_2 H 0.502232 0.721788 0.388413 0.053 Uiso 1 1 calc R U . . .
H11B_2 H 0.587451 0.810339 0.379417 0.053 Uiso 1 1 calc R U . . .
H11C_2 H 0.556893 0.793725 0.434684 0.053 Uiso 1 1 calc R U . . .
C12_2 C 0.5836(3) 0.5285(5) 0.44879(17) 0.0416(13) Uani 1 1 d . . . . .
H12A_2 H 0.521688 0.507420 0.438742 0.062 Uiso 1 1 calc R U . . .
H12B_2 H 0.588140 0.572752 0.481590 0.062 Uiso 1 1 calc R U . . .
H12C_2 H 0.618150 0.444752 0.450756 0.062 Uiso 1 1 calc R U . . .
C13_2 C 0.8261(3) 0.8589(4) 0.53401(14) 0.0302(10) Uani 1 1 d . . . . .
H13_2 H 0.769869 0.908816 0.537837 0.036 Uiso 1 1 calc R U . . .
C14_2 C 0.8387(3) 0.7586(5) 0.57738(14) 0.0382(12) Uani 1 1 d . . . . .
H14A_2 H 0.844706 0.808098 0.609132 0.057 Uiso 1 1 calc R U . . .
H14B_2 H 0.891982 0.704899 0.574073 0.057 Uiso 1 1 calc R U . . .
H14C_2 H 0.787410 0.698431 0.576744 0.057 Uiso 1 1 calc R U . . .
C15_2 C 0.8988(4) 0.9614(5) 0.53711(16) 0.0468(14) Uani 1 1 d . . . . .
H15A_2 H 0.896475 1.015014 0.567684 0.070 Uiso 1 1 calc R U . . .
H15B_2 H 0.891601 1.021157 0.507906 0.070 Uiso 1 1 calc R U . . .
H15C_2 H 0.955772 0.915071 0.537760 0.070 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_3 Cl2_31 1.64(3) . ?
C1_3 Cl2_3 1.716(16) . ?
C1_3 Cl1_3 1.733(15) . ?
C1_3 Cl1_31 1.85(2) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?
Cl1_3 Cl1_31 0.57(3) . ?
Cl1_3 C1_31 1.585(18) . ?
Cl2_3 C1_31 1.84(2) . ?
C1_31 Cl1_31 1.735(8) . ?
C1_31 Cl2_31 1.741(9) . ?
C1_31 H1A_31 0.9900 . ?
C1_31 H1AB_31 0.9900 . ?
C1_4 Cl1_4 1.733(5) . ?
C1_4 Cl2_4 1.766(5) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1AB_4 0.9900 . ?
Pt1_1 B1_1 2.024(4) . ?
Pt1_1 P1_1 2.2653(11) . ?
Pt1_1 P3_1 2.3058(11) . ?
Pt1_1 Cl2_1 2.5146(11) . ?
Pt1_1 Pt2_1 3.0719(8) . ?
C1_1 P3_1 1.834(4) . ?
C1_1 P4_1 1.835(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
Cl1_1 Pt2_1 2.5446(11) . ?
P2_1 C10_1 1.810(4) . ?
P2_1 C9_1 1.811(4) . ?
P2_1 C2_1 1.835(4) . ?
P2_1 Pt2_1 2.3049(11) . ?
B1_1 C1_2 1.591(5) . ?
B1_1 Pt2_1 2.023(4) . ?
Pt2_1 P4_1 2.2669(11) . ?
C2_1 P1_1 1.835(4) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
P3_1 C6_1 1.811(4) . ?
P3_1 C5_1 1.812(4) . ?
C3_1 P4_1 1.813(4) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
P4_1 C4_1 1.817(4) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 P1_1 1.808(4) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 P1_1 1.804(4) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 C2_2 1.428(5) . ?
C1_2 C6_2 1.429(5) . ?
C2_2 C3_2 1.391(5) . ?
C2_2 C10_2 1.518(5) . ?
C3_2 C4_2 1.376(5) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.384(5) . ?
C4_2 C13_2 1.522(5) . ?
C5_2 C6_2 1.398(5) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.515(5) . ?
C7_2 C8_2 1.529(5) . ?
C7_2 C9_2 1.531(5) . ?
C7_2 H7_2 1.0000 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 C12_2 1.525(6) . ?
C10_2 C11_2 1.528(6) . ?
C10_2 H10_2 1.0000 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 C15_2 1.497(6) . ?
C13_2 C14_2 1.529(6) . ?
C13_2 H13_2 1.0000 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?

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
Cl2_31 C1_3 Cl2_3 13.5(6) . . ?
Cl2_31 C1_3 Cl1_3 99.0(13) . . ?
Cl2_3 C1_3 Cl1_3 112.2(14) . . ?
Cl2_31 C1_3 Cl1_31 113.8(15) . . ?
Cl2_3 C1_3 Cl1_31 127.3(15) . . ?
Cl1_3 C1_3 Cl1_31 17.9(9) . . ?
Cl2_31 C1_3 H1A_3 118.1 . . ?
Cl2_3 C1_3 H1A_3 109.2 . . ?
Cl1_3 C1_3 H1A_3 109.2 . . ?
Cl1_31 C1_3 H1A_3 108.0 . . ?
Cl2_31 C1_3 H1AB_3 113.0 . . ?
Cl2_3 C1_3 H1AB_3 109.2 . . ?
Cl1_3 C1_3 H1AB_3 109.2 . . ?
Cl1_31 C1_3 H1AB_3 93.2 . . ?
H1A_3 C1_3 H1AB_3 107.9 . . ?
Cl1_31 Cl1_3 C1_31 95(2) . . ?
Cl1_31 Cl1_3 C1_3 93(2) . . ?
C1_31 Cl1_3 C1_3 8(2) . . ?
C1_3 Cl2_3 C1_31 7.8(17) . . ?
Cl1_3 C1_31 Cl1_31 19.2(9) . . ?
Cl1_3 C1_31 Cl2_31 100.9(9) . . ?
Cl1_31 C1_31 Cl2_31 114.8(6) . . ?
Cl1_3 C1_31 Cl2_3 113.4(11) . . ?
Cl1_31 C1_31 Cl2_3 127.1(7) . . ?
Cl2_31 C1_31 Cl2_3 12.5(5) . . ?
Cl1_3 C1_31 H1A_31 127.2 . . ?
Cl1_31 C1_31 H1A_31 108.6 . . ?
Cl2_31 C1_31 H1A_31 108.6 . . ?
Cl2_3 C1_31 H1A_31 100.0 . . ?
Cl1_3 C1_31 H1AB_31 103.0 . . ?
Cl1_31 C1_31 H1AB_31 108.6 . . ?
Cl2_31 C1_31 H1AB_31 108.6 . . ?
Cl2_3 C1_31 H1AB_31 103.6 . . ?
H1A_31 C1_31 H1AB_31 107.5 . . ?
Cl1_3 Cl1_31 C1_31 65.4(17) . . ?
Cl1_3 Cl1_31 C1_3 69.0(19) . . ?
C1_31 Cl1_31 C1_3 7.7(19) . . ?
C1_3 Cl2_31 C1_31 8.5(17) . . ?
Cl1_4 C1_4 Cl2_4 112.5(3) . . ?
Cl1_4 C1_4 H1A_4 109.1 . . ?
Cl2_4 C1_4 H1A_4 109.1 . . ?
Cl1_4 C1_4 H1AB_4 109.1 . . ?
Cl2_4 C1_4 H1AB_4 109.1 . . ?
H1A_4 C1_4 H1AB_4 107.8 . . ?
B1_1 Pt1_1 P1_1 87.26(12) . . ?
B1_1 Pt1_1 P3_1 91.55(12) . . ?
P1_1 Pt1_1 P3_1 173.74(4) . . ?
B1_1 Pt1_1 Cl2_1 175.39(12) . . ?
P1_1 Pt1_1 Cl2_1 94.12(4) . . ?
P3_1 Pt1_1 Cl2_1 86.60(3) . . ?
B1_1 Pt1_1 Pt2_1 40.59(12) . . ?
P1_1 Pt1_1 Pt2_1 95.80(4) . . ?
P3_1 Pt1_1 Pt2_1 79.37(4) . . ?
Cl2_1 Pt1_1 Pt2_1 134.82(2) . . ?
P3_1 C1_1 P4_1 114.46(19) . . ?
P3_1 C1_1 H1A_1 108.6 . . ?
P4_1 C1_1 H1A_1 108.6 . . ?
P3_1 C1_1 H1AB_1 108.6 . . ?
P4_1 C1_1 H1AB_1 108.6 . . ?
H1A_1 C1_1 H1AB_1 107.6 . . ?
C10_1 P2_1 C9_1 104.78(18) . . ?
C10_1 P2_1 C2_1 102.82(18) . . ?
C9_1 P2_1 C2_1 102.88(17) . . ?
C10_1 P2_1 Pt2_1 114.40(13) . . ?
C9_1 P2_1 Pt2_1 113.22(13) . . ?
C2_1 P2_1 Pt2_1 117.22(13) . . ?
C1_2 B1_1 Pt2_1 129.5(3) . . ?
C1_2 B1_1 Pt1_1 131.7(3) . . ?
Pt2_1 B1_1 Pt1_1 98.77(18) . . ?
B1_1 Pt2_1 P4_1 86.40(12) . . ?
B1_1 Pt2_1 P2_1 91.40(12) . . ?
P4_1 Pt2_1 P2_1 176.51(4) . . ?
B1_1 Pt2_1 Cl1_1 170.93(12) . . ?
P4_1 Pt2_1 Cl1_1 96.09(4) . . ?
P2_1 Pt2_1 Cl1_1 85.68(4) . . ?
B1_1 Pt2_1 Pt1_1 40.64(12) . . ?
P4_1 Pt2_1 Pt1_1 96.06(4) . . ?
P2_1 Pt2_1 Pt1_1 80.52(4) . . ?
Cl1_1 Pt2_1 Pt1_1 130.30(3) . . ?
P2_1 C2_1 P1_1 113.89(19) . . ?
P2_1 C2_1 H2A_1 108.8 . . ?
P1_1 C2_1 H2A_1 108.8 . . ?
P2_1 C2_1 H2AB_1 108.8 . . ?
P1_1 C2_1 H2AB_1 108.8 . . ?
H2A_1 C2_1 H2AB_1 107.7 . . ?
C6_1 P3_1 C5_1 103.30(19) . . ?
C6_1 P3_1 C1_1 103.79(18) . . ?
C5_1 P3_1 C1_1 103.43(18) . . ?
C6_1 P3_1 Pt1_1 115.82(13) . . ?
C5_1 P3_1 Pt1_1 112.20(14) . . ?
C1_1 P3_1 Pt1_1 116.68(13) . . ?
P4_1 C3_1 H3A_1 109.5 . . ?
P4_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
P4_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C3_1 P4_1 C4_1 103.54(18) . . ?
C3_1 P4_1 C1_1 103.19(19) . . ?
C4_1 P4_1 C1_1 102.93(19) . . ?
C3_1 P4_1 Pt2_1 116.29(14) . . ?
C4_1 P4_1 Pt2_1 118.25(14) . . ?
C1_1 P4_1 Pt2_1 110.82(12) . . ?
P3_1 C5_1 H5A_1 109.5 . . ?
P3_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
P3_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
P3_1 C6_1 H6A_1 109.5 . . ?
P3_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
P3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
P1_1 C7_1 H7A_1 109.5 . . ?
P1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
P1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
P1_1 C8_1 H8A_1 109.5 . . ?
P1_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
P1_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
P2_1 C9_1 H9A_1 109.5 . . ?
P2_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
P2_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
P2_1 C10_1 H10A_1 109.5 . . ?
P2_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
P2_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
P4_1 C4_1 H4A_1 109.5 . . ?
P4_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
P4_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C8_1 P1_1 C7_1 103.5(2) . . ?
C8_1 P1_1 C2_1 102.89(18) . . ?
C7_1 P1_1 C2_1 104.76(18) . . ?
C8_1 P1_1 Pt1_1 116.71(15) . . ?
C7_1 P1_1 Pt1_1 115.54(14) . . ?
C2_1 P1_1 Pt1_1 111.99(12) . . ?
C2_2 C1_2 C6_2 116.3(3) . . ?
C2_2 C1_2 B1_1 122.0(3) . . ?
C6_2 C1_2 B1_1 121.6(3) . . ?
C3_2 C2_2 C1_2 120.4(4) . . ?
C3_2 C2_2 C10_2 116.0(3) . . ?
C1_2 C2_2 C10_2 123.6(3) . . ?
C4_2 C3_2 C2_2 123.1(4) . . ?
C4_2 C3_2 H3_2 118.4 . . ?
C2_2 C3_2 H3_2 118.4 . . ?
C3_2 C4_2 C5_2 117.0(3) . . ?
C3_2 C4_2 C13_2 119.5(4) . . ?
C5_2 C4_2 C13_2 123.4(4) . . ?
C4_2 C5_2 C6_2 122.8(4) . . ?
C4_2 C5_2 H5_2 118.6 . . ?
C6_2 C5_2 H5_2 118.6 . . ?
C5_2 C6_2 C1_2 120.2(4) . . ?
C5_2 C6_2 C7_2 116.8(3) . . ?
C1_2 C6_2 C7_2 122.9(3) . . ?
C6_2 C7_2 C8_2 110.8(3) . . ?
C6_2 C7_2 C9_2 112.7(3) . . ?
C8_2 C7_2 C9_2 110.5(3) . . ?
C6_2 C7_2 H7_2 107.5 . . ?
C8_2 C7_2 H7_2 107.5 . . ?
C9_2 C7_2 H7_2 107.5 . . ?
C7_2 C8_2 H8A_2 109.5 . . ?
C7_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C7_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C7_2 C9_2 H9A_2 109.5 . . ?
C7_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C7_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_2 C10_2 C12_2 111.8(3) . . ?
C2_2 C10_2 C11_2 111.4(3) . . ?
C12_2 C10_2 C11_2 110.8(4) . . ?
C2_2 C10_2 H10_2 107.5 . . ?
C12_2 C10_2 H10_2 107.5 . . ?
C11_2 C10_2 H10_2 107.5 . . ?
C10_2 C11_2 H11A_2 109.5 . . ?
C10_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
C10_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C10_2 C12_2 H12A_2 109.5 . . ?
C10_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
C10_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C15_2 C13_2 C4_2 114.9(4) . . ?
C15_2 C13_2 C14_2 110.7(4) . . ?
C4_2 C13_2 C14_2 109.5(3) . . ?
C15_2 C13_2 H13_2 107.1 . . ?
C4_2 C13_2 H13_2 107.1 . . ?
C14_2 C13_2 H13_2 107.1 . . ?
C13_2 C14_2 H14A_2 109.5 . . ?
C13_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
C13_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
C13_2 C15_2 H15A_2 109.5 . . ?
C13_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
C13_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2_31 C1_3 Cl1_3 Cl1_31 147(2) . . . . ?
Cl2_3 C1_3 Cl1_3 Cl1_31 149(3) . . . . ?
Cl2_31 C1_3 Cl1_3 C1_31 -105(9) . . . . ?
Cl2_3 C1_3 Cl1_3 C1_31 -102(10) . . . . ?
Cl1_31 C1_3 Cl1_3 C1_31 108(9) . . . . ?
Cl2_31 C1_3 Cl2_3 C1_31 70(10) . . . . ?
Cl1_3 C1_3 Cl2_3 C1_31 57(8) . . . . ?
Cl1_31 C1_3 Cl2_3 C1_31 69(8) . . . . ?
C1_3 Cl1_3 C1_31 Cl1_31 -72(9) . . . . ?
Cl1_31 Cl1_3 C1_31 Cl2_31 138.4(18) . . . . ?
C1_3 Cl1_3 C1_31 Cl2_31 66(8) . . . . ?
Cl1_31 Cl1_3 C1_31 Cl2_3 139.3(18) . . . . ?
C1_3 Cl1_3 C1_31 Cl2_3 67(8) . . . . ?
C1_3 Cl2_3 C1_31 Cl1_3 -112(10) . . . . ?
C1_3 Cl2_3 C1_31 Cl1_31 -96(10) . . . . ?
C1_3 Cl2_3 C1_31 Cl2_31 -108(11) . . . . ?
C1_3 Cl1_3 Cl1_31 C1_31 7.4(18) . . . . ?
C1_31 Cl1_3 Cl1_31 C1_3 -7.4(18) . . . . ?
Cl2_31 C1_31 Cl1_31 Cl1_3 -45.9(19) . . . . ?
Cl2_3 C1_31 Cl1_31 Cl1_3 -49(2) . . . . ?
Cl1_3 C1_31 Cl1_31 C1_3 116(8) . . . . ?
Cl2_31 C1_31 Cl1_31 C1_3 71(8) . . . . ?
Cl2_3 C1_31 Cl1_31 C1_3 68(7) . . . . ?
Cl2_31 C1_3 Cl1_31 Cl1_3 -37(3) . . . . ?
Cl2_3 C1_3 Cl1_31 Cl1_3 -36(3) . . . . ?
Cl2_31 C1_3 Cl1_31 C1_31 -97(8) . . . . ?
Cl2_3 C1_3 Cl1_31 C1_31 -97(8) . . . . ?
Cl1_3 C1_3 Cl1_31 C1_31 -61(8) . . . . ?
Cl2_3 C1_3 Cl2_31 C1_31 -115(10) . . . . ?
Cl1_3 C1_3 Cl2_31 C1_31 54(8) . . . . ?
Cl1_31 C1_3 Cl2_31 C1_31 64(8) . . . . ?
Cl1_3 C1_31 Cl2_31 C1_3 -118(10) . . . . ?
Cl1_31 C1_31 Cl2_31 C1_3 -104(10) . . . . ?
Cl2_3 C1_31 Cl2_31 C1_3 66(10) . . . . ?
C10_1 P2_1 C2_1 P1_1 178.4(2) . . . . ?
C9_1 P2_1 C2_1 P1_1 -72.9(2) . . . . ?
Pt2_1 P2_1 C2_1 P1_1 52.0(2) . . . . ?
P4_1 C1_1 P3_1 C6_1 -178.5(2) . . . . ?
P4_1 C1_1 P3_1 C5_1 -70.9(2) . . . . ?
P4_1 C1_1 P3_1 Pt1_1 52.8(2) . . . . ?
P3_1 C1_1 P4_1 C3_1 106.3(2) . . . . ?
P3_1 C1_1 P4_1 C4_1 -146.2(2) . . . . ?
P3_1 C1_1 P4_1 Pt2_1 -18.9(2) . . . . ?
P2_1 C2_1 P1_1 C8_1 -147.8(2) . . . . ?
P2_1 C2_1 P1_1 C7_1 104.3(2) . . . . ?
P2_1 C2_1 P1_1 Pt1_1 -21.6(2) . . . . ?
Pt2_1 B1_1 C1_2 C2_2 -39.9(5) . . . . ?
Pt1_1 B1_1 C1_2 C2_2 142.8(3) . . . . ?
Pt2_1 B1_1 C1_2 C6_2 135.8(3) . . . . ?
Pt1_1 B1_1 C1_2 C6_2 -41.5(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.8(5) . . . . ?
B1_1 C1_2 C2_2 C3_2 175.2(3) . . . . ?
C6_2 C1_2 C2_2 C10_2 178.3(3) . . . . ?
B1_1 C1_2 C2_2 C10_2 -5.8(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.7(6) . . . . ?
C10_2 C2_2 C3_2 C4_2 -179.8(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.3(6) . . . . ?
C2_2 C3_2 C4_2 C13_2 -175.6(3) . . . . ?
C3_2 C4_2 C5_2 C6_2 -0.5(6) . . . . ?
C13_2 C4_2 C5_2 C6_2 176.3(4) . . . . ?
C4_2 C5_2 C6_2 C1_2 -0.9(6) . . . . ?
C4_2 C5_2 C6_2 C7_2 177.3(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 1.5(5) . . . . ?
B1_1 C1_2 C6_2 C5_2 -174.4(3) . . . . ?
C2_2 C1_2 C6_2 C7_2 -176.6(3) . . . . ?
B1_1 C1_2 C6_2 C7_2 7.4(5) . . . . ?
C5_2 C6_2 C7_2 C8_2 -77.3(4) . . . . ?
C1_2 C6_2 C7_2 C8_2 100.9(4) . . . . ?
C5_2 C6_2 C7_2 C9_2 47.1(5) . . . . ?
C1_2 C6_2 C7_2 C9_2 -134.6(4) . . . . ?
C3_2 C2_2 C10_2 C12_2 -66.5(5) . . . . ?
C1_2 C2_2 C10_2 C12_2 114.4(4) . . . . ?
C3_2 C2_2 C10_2 C11_2 58.1(4) . . . . ?
C1_2 C2_2 C10_2 C11_2 -121.0(4) . . . . ?
C3_2 C4_2 C13_2 C15_2 -148.3(4) . . . . ?
C5_2 C4_2 C13_2 C15_2 34.9(6) . . . . ?
C3_2 C4_2 C13_2 C14_2 86.4(5) . . . . ?
C5_2 C4_2 C13_2 C14_2 -90.3(5) . . . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.128


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,slowly decomposes in solution'
####################################################################### 
# 
# 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_AnSt048_a
_database_code_depnum_ccdc_archive 'CCDC 2042869'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_AnSt048_a           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         15 Report
RESPONSE: Reflection affected by beamstop
;
_vrf_PLAT972_AnSt048_a           
;
PROBLEM: Check Calcd Resid. Dens.  0.23A   From Pt1            -1.98 eA-3
RESPONSE: proximity of Pt
;
_vrf_PLAT977_AnSt048_a           
;
PROBLEM: Check Negative Difference Density on H4B              -0.55 eA-3
RESPONSE: proximity of Pt
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        6-I
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H28 I2 P4 Pt2'
_chemical_formula_sum            'C10 H28 I2 P4 Pt2'
_chemical_formula_weight         916.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   16.063(5)
_cell_length_b                   8.568(2)
_cell_length_c                   15.827(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.115(14)
_cell_angle_gamma                90
_cell_volume                     2129.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.29


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.857
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.434
_exptl_crystal_size_mid          0.398
_exptl_crystal_size_min          0.33
_exptl_absorpt_coefficient_mu    16.309
_shelx_estimated_absorpt_T_min   0.053
_shelx_estimated_absorpt_T_max   0.075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0166
_exptl_absorpt_correction_T_max  0.0787
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 2.00 2.00 0.2230
-1.00 -2.00 -2.00 0.1640
2.00 1.00 1.00 0.1690
1.00 0.00 0.00 0.0940
-1.00 0.00 0.00 0.1530
2.00 -1.00 -1.00 0.1350
-2.00 1.00 1.00 0.2610
1.00 -1.00 -1.00 0.1420
-1.00 1.00 1.00 0.2700
2.00 1.00 2.00 0.1700
2.00 0.00 1.00 0.1190
-2.00 0.00 -1.00 0.1410
-2.00 1.00 0.00 0.2430
2.00 -1.00 0.00 0.1290
1.00 0.00 1.00 0.1330
2.00 -1.00 1.00 0.1380
-1.00 1.00 0.00 0.2640
1.00 -1.00 0.00 0.1290
-2.00 1.00 -2.00 0.1700
-1.00 1.00 -2.00 0.1520
1.00 -1.00 2.00 0.1690
0.00 1.00 2.00 0.2480
0.00 0.00 1.00 0.1610
0.00 0.00 -1.00 0.1370
0.00 -1.00 2.00 0.1760
0.00 1.00 -2.00 0.1570
0.00 -2.00 1.00 0.1710
1.00 1.00 -1.00 0.1680
-2.00 -1.00 2.00 0.1810
2.00 1.00 -2.00 0.1200
-1.00 0.00 1.00 0.1950
1.00 0.00 -1.00 0.1060

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            11334
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.594
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             2082
_reflns_number_gt                1814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+9.8305P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2082
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5773(4) 0.6940(8) 0.5118(5) 0.0285(16) Uani 1 1 d . . . . .
H1A H 0.631045 0.642277 0.537771 0.043 Uiso 1 1 calc R U . . .
H1B H 0.529492 0.630098 0.521206 0.043 Uiso 1 1 calc R U . . .
H1C H 0.575066 0.796545 0.538653 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5933(4) 0.5239(7) 0.3618(5) 0.0233(14) Uani 1 1 d . . . . .
H2A H 0.600887 0.528367 0.301980 0.035 Uiso 1 1 calc R U . . .
H2B H 0.545752 0.454270 0.365213 0.035 Uiso 1 1 calc R U . . .
H2C H 0.645498 0.484324 0.399208 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6669(4) 0.8310(7) 0.3932(5) 0.0241(16) Uani 1 1 d . . . . .
H3A H 0.680488 0.902436 0.443416 0.029 Uiso 1 1 calc R U . . .
H3AB H 0.715951 0.760111 0.394982 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6143(4) 1.1344(7) 0.3218(5) 0.0245(15) Uani 1 1 d . . . . .
H4A H 0.599817 1.199615 0.269930 0.037 Uiso 1 1 calc R U . . .
H4B H 0.661485 1.182346 0.363015 0.037 Uiso 1 1 calc R U . . .
H4C H 0.564671 1.125138 0.348363 0.037 Uiso 1 1 calc R U . . .
C5 C 0.7511(4) 0.9776(8) 0.2731(5) 0.0277(16) Uani 1 1 d . . . . .
H5A H 0.746737 1.037396 0.219590 0.042 Uiso 1 1 calc R U . . .
H5B H 0.779208 0.877644 0.267820 0.042 Uiso 1 1 calc R U . . .
H5C H 0.784583 1.036897 0.321531 0.042 Uiso 1 1 calc R U . . .
I1 I 0.36094(3) 0.82794(5) 0.43148(3) 0.02521(16) Uani 1 1 d . . . . .
Pt1 Pt 0.45463(2) 0.82760(3) 0.31060(2) 0.01663(13) Uani 1 1 d . . . . .
P1 P 0.57073(9) 0.71809(19) 0.39684(12) 0.0203(4) Uani 1 1 d . . . . .
P2 P 0.64582(9) 0.94256(18) 0.29246(12) 0.0197(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 P1 1.812(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 P1 1.814(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 P2 1.829(7) . ?
C3 P1 1.834(6) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 P2 1.809(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 P2 1.806(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
I1 Pt1 2.6709(7) . ?
Pt1 P2 2.2648(17) 2_655 ?
Pt1 P1 2.2700(16) . ?
Pt1 Pt1 2.6416(7) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P2 C3 P1 107.4(3) . . ?
P2 C3 H3A 110.2 . . ?
P1 C3 H3A 110.2 . . ?
P2 C3 H3AB 110.2 . . ?
P1 C3 H3AB 110.2 . . ?
H3A C3 H3AB 108.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 Pt1 P1 169.74(6) 2_655 . ?
P2 Pt1 Pt1 83.99(5) 2_655 2_655 ?
P1 Pt1 Pt1 85.86(5) . 2_655 ?
P2 Pt1 I1 95.28(5) 2_655 . ?
P1 Pt1 I1 94.88(5) . . ?
Pt1 Pt1 I1 179.217(14) 2_655 . ?
C1 P1 C2 103.3(3) . . ?
C1 P1 C3 102.7(3) . . ?
C2 P1 C3 104.5(3) . . ?
C1 P1 Pt1 121.2(2) . . ?
C2 P1 Pt1 112.8(2) . . ?
C3 P1 Pt1 110.8(2) . . ?
C5 P2 C4 102.4(3) . . ?
C5 P2 C3 103.0(3) . . ?
C4 P2 C3 105.2(3) . . ?
C5 P2 Pt1 120.1(3) . 2_655 ?
C4 P2 Pt1 112.6(2) . 2_655 ?
C3 P2 Pt1 112.0(2) . 2_655 ?

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
P2 C3 P1 C1 -153.2(3) . . . . ?
P2 C3 P1 C2 99.3(4) . . . . ?
P2 C3 P1 Pt1 -22.4(4) . . . . ?
P1 C3 P2 C5 -156.2(4) . . . . ?
P1 C3 P2 C4 96.9(4) . . . . ?
P1 C3 P2 Pt1 -25.8(4) . . . 2_655 ?

_refine_diff_density_max         1.078
_refine_diff_density_min         -2.042
_refine_diff_density_rms         0.316


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CDCl3'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Light-sensitive,slowly disproportionates in solution'
####################################################################### 
# 
# 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_JoMu222_CaBr_a
_database_code_depnum_ccdc_archive 'CCDC 2042868'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_JoMu222_CaBr_a      
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.70 Report
RESPONSE: proximity of Pt
;
_vrf_PLAT911_JoMu222_CaBr_a      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: Reflection affected by beamstop
;
_vrf_PLAT971_JoMu222_CaBr_a      
;
PROBLEM: Check Calcd Resid. Dens.  1.02A   From B1              2.37 eA-3
RESPONSE: proximity of Pt
;
_vrf_PLAT977_JoMu222_CaBr_a      
;
PROBLEM: Check Negative Difference Density on H6A              -0.39 eA-3
RESPONSE: proximity of Pt
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H40 B2 Cl2 N2 P4 Pt2'
_chemical_formula_sum            'C14 H40 B2 Cl2 N2 P4 Pt2'
_chemical_formula_weight         843.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.179(3)
_cell_length_b                   17.179
_cell_length_c                   36.881(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10885(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6184
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.71


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_F_000             6368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    10.706
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4606
_exptl_absorpt_correction_T_max  0.6199
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            20858
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.008
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5558
_reflns_number_gt                4321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. Refinement of F² against ALL 
reflections. The weighted R-factor wR and goodness of fit S are based on F², 
conventional R-factors R are based on F, with F set to zero for negative F². 
The threshold expression of F² > 2sigma(F²) is used only for calculating 
R-factors(gt) etc. and is not relevant to the choice of reflections for 
refinement. R-factors based on F² are statistically about twice as large as 
those based on F, and R-factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5558
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0520
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.74785(2) 0.58152(2) 0.56214(2) 0.01068(6) Uani 1 1 d . . . . .
Cl1 Cl 0.77466(8) 0.66639(8) 0.61611(4) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.9536(3) 0.3573(3) 0.59037(16) 0.0231(15) Uani 1 1 d . . . . .
H1A H 1.0065 0.3786 0.5913 0.035 Uiso 1 1 calc R U . . .
H1B H 0.9478 0.3251 0.5686 0.035 Uiso 1 1 calc R U . . .
H1C H 0.9442 0.3255 0.6120 0.035 Uiso 1 1 calc R U . . .
P1 P 0.88366(8) 0.43700(8) 0.58892(4) 0.0154(3) Uani 1 1 d . . . . .
N1 N 0.7943(3) 0.3639(2) 0.50694(12) 0.0175(11) Uani 1 1 d . . . . .
B1 B 0.7574(4) 0.4174(4) 0.5305(2) 0.0198(16) Uani 1 1 d . . . . .
Pt2 Pt 0.75505(2) 0.40043(2) 0.58548(2) 0.01150(6) Uani 1 1 d . . . . .
Cl2 Cl 0.75569(8) 0.37416(8) 0.65237(4) 0.0224(3) Uani 1 1 d . . . . .
P2 P 0.87098(8) 0.58539(8) 0.54084(4) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.6760(3) 0.5297(2) 0.49045(12) 0.0183(11) Uani 1 1 d . . . . .
C2 C 0.8184(3) 0.2862(3) 0.51749(16) 0.0223(14) Uani 1 1 d . . . . .
H2A H 0.7926 0.2478 0.5019 0.034 Uiso 1 1 calc R U . . .
H2B H 0.8039 0.2769 0.5428 0.034 Uiso 1 1 calc R U . . .
H2C H 0.8750 0.2814 0.5149 0.034 Uiso 1 1 calc R U . . .
B2 B 0.7230(4) 0.5086(3) 0.51995(18) 0.0154(14) Uani 1 1 d . . . . .
P3 P 0.62624(8) 0.37992(8) 0.57831(4) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.8135(3) 0.3780(3) 0.46904(15) 0.0228(14) Uani 1 1 d . . . . .
H3A H 0.7919 0.3362 0.4541 0.034 Uiso 1 1 calc R U . . .
H3B H 0.8702 0.3794 0.4661 0.034 Uiso 1 1 calc R U . . .
H3C H 0.7914 0.4280 0.4614 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6494(4) 0.6092(3) 0.48288(16) 0.0287(16) Uani 1 1 d . . . . .
H4A H 0.6646 0.6239 0.4582 0.043 Uiso 1 1 calc R U . . .
H4B H 0.6731 0.6452 0.5003 0.043 Uiso 1 1 calc R U . . .
H4C H 0.5926 0.6116 0.4851 0.043 Uiso 1 1 calc R U . . .
P4 P 0.62434(8) 0.55926(8) 0.58377(4) 0.0127(3) Uani 1 1 d . . . . .
C7 C 0.9328(3) 0.6604(3) 0.56023(16) 0.0235(14) Uani 1 1 d . . . . .
H7A H 0.9866 0.6523 0.5523 0.035 Uiso 1 1 calc R U . . .
H7B H 0.9302 0.6578 0.5867 0.035 Uiso 1 1 calc R U . . .
H7C H 0.9148 0.7117 0.5521 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9218(3) 0.4939(3) 0.55105(15) 0.0159(13) Uani 1 1 d . . . . .
H6A H 0.9206 0.4609 0.5291 0.019 Uiso 1 1 calc R U . . .
H6B H 0.9770 0.5062 0.5562 0.019 Uiso 1 1 calc R U . . .
C5 C 0.9078(3) 0.4941(3) 0.62857(15) 0.0239(14) Uani 1 1 d . . . . .
H5A H 0.8774 0.5423 0.6285 0.036 Uiso 1 1 calc R U . . .
H5B H 0.9634 0.5067 0.6282 0.036 Uiso 1 1 calc R U . . .
H5C H 0.8957 0.4642 0.6505 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8887(3) 0.5933(3) 0.49245(14) 0.0195(13) Uani 1 1 d . . . . .
H8A H 0.9449 0.5929 0.4879 0.029 Uiso 1 1 calc R U . . .
H8B H 0.8664 0.6420 0.4834 0.029 Uiso 1 1 calc R U . . .
H8C H 0.8645 0.5492 0.4799 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5948(3) 0.3155(3) 0.54229(16) 0.0263(15) Uani 1 1 d . . . . .
H9A H 0.5379 0.3167 0.5405 0.039 Uiso 1 1 calc R U . . .
H9B H 0.6119 0.2623 0.5476 0.039 Uiso 1 1 calc R U . . .
H9C H 0.6175 0.3326 0.5193 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5745(3) 0.3413(3) 0.61719(16) 0.0270(15) Uani 1 1 d . . . . .
H10A H 0.5185 0.3407 0.6121 0.040 Uiso 1 1 calc R U . . .
H10B H 0.5846 0.3742 0.6384 0.040 Uiso 1 1 calc R U . . .
H10C H 0.5924 0.2882 0.6221 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5755(3) 0.4708(3) 0.56706(14) 0.0139(12) Uani 1 1 d . . . . .
H11A H 0.5223 0.4688 0.5774 0.017 Uiso 1 1 calc R U . . .
H11B H 0.5703 0.4745 0.5404 0.017 Uiso 1 1 calc R U . . .
C12 C 0.5523(3) 0.6348(3) 0.57465(16) 0.0218(14) Uani 1 1 d . . . . .
H12A H 0.5028 0.6206 0.5861 0.033 Uiso 1 1 calc R U . . .
H12B H 0.5449 0.6398 0.5484 0.033 Uiso 1 1 calc R U . . .
H12C H 0.5706 0.6844 0.5846 0.033 Uiso 1 1 calc R U . . .
C13 C 0.6191(3) 0.5497(3) 0.63256(15) 0.0213(14) Uani 1 1 d . . . . .
H13A H 0.5661 0.5351 0.6396 0.032 Uiso 1 1 calc R U . . .
H13B H 0.6328 0.5995 0.6439 0.032 Uiso 1 1 calc R U . . .
H13C H 0.6557 0.5094 0.6406 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6445(4) 0.4751(3) 0.46387(17) 0.0331(17) Uani 1 1 d . . . . .
H14A H 0.6577 0.4928 0.4394 0.050 Uiso 1 1 calc R U . . .
H14B H 0.5877 0.4726 0.4664 0.050 Uiso 1 1 calc R U . . .
H14C H 0.6668 0.4234 0.4680 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 B2 2.043(6) . ?
Pt1 P2 2.2576(14) . ?
Pt1 P4 2.2989(14) . ?
Pt1 Cl1 2.5100(15) . ?
Pt1 Pt2 3.2305(3) . ?
C1 P1 1.823(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
P1 C5 1.809(5) . ?
P1 C6 1.826(5) . ?
P1 Pt2 2.3004(14) . ?
N1 B1 1.416(8) . ?
N1 C2 1.450(6) . ?
N1 C3 1.456(7) . ?
B1 B2 1.720(9) . ?
B1 Pt2 2.048(7) . ?
Pt2 P3 2.2563(14) . ?
Pt2 Cl2 2.5080(17) . ?
P2 C8 1.816(5) . ?
P2 C7 1.816(5) . ?
P2 C6 1.837(5) . ?
N2 B2 1.402(8) . ?
N2 C14 1.461(7) . ?
N2 C4 1.466(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
P3 C9 1.811(5) . ?
P3 C10 1.812(5) . ?
P3 C11 1.836(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
P4 C13 1.809(6) . ?
P4 C12 1.824(5) . ?
P4 C11 1.842(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
B2 Pt1 P2 87.08(18) . . ?
B2 Pt1 P4 88.24(18) . . ?
P2 Pt1 P4 172.11(5) . . ?
B2 Pt1 Cl1 177.03(18) . . ?
P2 Pt1 Cl1 94.98(5) . . ?
P4 Pt1 Cl1 89.47(5) . . ?
B2 Pt1 Pt2 67.70(18) . . ?
P2 Pt1 Pt2 94.88(4) . . ?
P4 Pt1 Pt2 77.45(3) . . ?
Cl1 Pt1 Pt2 109.94(4) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C5 P1 C1 103.4(3) . . ?
C5 P1 C6 104.2(3) . . ?
C1 P1 C6 100.8(2) . . ?
C5 P1 Pt2 114.38(19) . . ?
C1 P1 Pt2 115.46(18) . . ?
C6 P1 Pt2 116.65(18) . . ?
B1 N1 C2 124.1(5) . . ?
B1 N1 C3 125.7(5) . . ?
C2 N1 C3 110.3(4) . . ?
N1 B1 B2 127.3(6) . . ?
N1 B1 Pt2 121.6(4) . . ?
B2 B1 Pt2 110.3(4) . . ?
B1 Pt2 P3 85.74(17) . . ?
B1 Pt2 P1 89.80(18) . . ?
P3 Pt2 P1 172.31(5) . . ?
B1 Pt2 Cl2 177.42(18) . . ?
P3 Pt2 Cl2 95.25(5) . . ?
P1 Pt2 Cl2 89.47(5) . . ?
B1 Pt2 Pt1 66.41(18) . . ?
P3 Pt2 Pt1 94.68(4) . . ?
P1 Pt2 Pt1 77.79(4) . . ?
Cl2 Pt2 Pt1 115.82(3) . . ?
C8 P2 C7 103.6(3) . . ?
C8 P2 C6 100.7(2) . . ?
C7 P2 C6 104.4(3) . . ?
C8 P2 Pt1 120.10(18) . . ?
C7 P2 Pt1 115.56(19) . . ?
C6 P2 Pt1 110.42(17) . . ?
B2 N2 C14 124.6(5) . . ?
B2 N2 C4 124.6(5) . . ?
C14 N2 C4 110.8(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 B2 B1 127.6(5) . . ?
N2 B2 Pt1 123.5(4) . . ?
B1 B2 Pt1 108.3(4) . . ?
C9 P3 C10 102.1(3) . . ?
C9 P3 C11 102.2(3) . . ?
C10 P3 C11 104.9(3) . . ?
C9 P3 Pt2 118.30(19) . . ?
C10 P3 Pt2 116.4(2) . . ?
C11 P3 Pt2 111.08(17) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 P4 C12 102.4(3) . . ?
C13 P4 C11 103.6(3) . . ?
C12 P4 C11 102.5(2) . . ?
C13 P4 Pt1 113.94(19) . . ?
C12 P4 Pt1 116.34(19) . . ?
C11 P4 Pt1 116.21(18) . . ?
P2 C7 H7A 109.5 . . ?
P2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C6 P2 116.4(3) . . ?
P1 C6 H6A 108.2 . . ?
P2 C6 H6A 108.2 . . ?
P1 C6 H6B 108.2 . . ?
P2 C6 H6B 108.2 . . ?
H6A C6 H6B 107.3 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C8 H8A 109.5 . . ?
P2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P3 C10 H10A 109.5 . . ?
P3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P3 C11 P4 114.2(3) . . ?
P3 C11 H11A 108.7 . . ?
P4 C11 H11A 108.7 . . ?
P3 C11 H11B 108.7 . . ?
P4 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
P4 C12 H12A 109.5 . . ?
P4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P4 C13 H13A 109.5 . . ?
P4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 B1 B2 -176.8(5) . . . . ?
C3 N1 B1 B2 3.1(9) . . . . ?
C2 N1 B1 Pt2 13.8(7) . . . . ?
C3 N1 B1 Pt2 -166.3(4) . . . . ?
C14 N2 B2 B1 3.2(9) . . . . ?
C4 N2 B2 B1 -179.3(6) . . . . ?
C14 N2 B2 Pt1 -167.1(4) . . . . ?
C4 N2 B2 Pt1 10.4(8) . . . . ?
N1 B1 B2 N2 48.1(9) . . . . ?
Pt2 B1 B2 N2 -141.5(5) . . . . ?
N1 B1 B2 Pt1 -140.5(5) . . . . ?
Pt2 B1 B2 Pt1 30.0(5) . . . . ?
C5 P1 C6 P2 -69.9(4) . . . . ?
C1 P1 C6 P2 -176.9(3) . . . . ?
Pt2 P1 C6 P2 57.2(3) . . . . ?
C8 P2 C6 P1 -150.9(3) . . . . ?
C7 P2 C6 P1 101.8(3) . . . . ?
Pt1 P2 C6 P1 -23.0(4) . . . . ?
C9 P3 C11 P4 -153.6(3) . . . . ?
C10 P3 C11 P4 100.1(3) . . . . ?
Pt2 P3 C11 P4 -26.5(3) . . . . ?
C13 P4 C11 P3 -65.0(3) . . . . ?
C12 P4 C11 P3 -171.2(3) . . . . ?
Pt1 P4 C11 P3 60.8(3) . . . . ?

_refine_diff_density_max         2.320
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.180


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,rapidly decomposes in solution'
####################################################################### 
# 
# 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_final_a
_database_code_depnum_ccdc_archive 'CCDC 2042872'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_final_a             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.4 Ratio
RESPONSE: potential disorder which was not modelled
;
_vrf_PLAT223_final_a             
;
PROBLEM: Solv./Anion  Resd 2  H   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: potential disorder which was not modelled
;
_vrf_PLAT342_final_a             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00847 Ang.
RESPONSE: disordered solvent molecule
;
_vrf_PLAT911_final_a             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE: reflection affected by beamstop
;
_vrf_PLAT971_final_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From B1              1.55 eA-3
RESPONSE: proximity of Pt
;
_vrf_PLAT977_final_a             
;
PROBLEM: Check Negative Difference Density on H2A              -0.53 eA-3
RESPONSE: proximity of Pt
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        4-Cl(NPh2)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H38 B Cl2 N P4 Pt2, 0.5(C6 H4 F2)'
_chemical_formula_sum            'C25 H40 B Cl2 F N P4 Pt2'
_chemical_formula_weight         969.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.0000(5)
_cell_length_b                   11.3002(4)
_cell_length_c                   19.1129(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.1650(10)
_cell_angle_gamma                90
_cell_volume                     3234.75(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.86


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    9.025
_shelx_estimated_absorpt_T_min   0.122
_shelx_estimated_absorpt_T_max   0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4174
_exptl_absorpt_correction_T_max  0.7456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0280
1.00 0.00 0.00 0.0190
-2.00 0.00 -1.00 0.0430
-1.00 1.00 2.00 0.1170
1.00 0.00 1.00 0.0120
-2.00 1.00 0.00 0.1070
2.00 -1.00 0.00 0.0630
-2.00 1.00 -1.00 0.1120
2.00 -1.00 1.00 0.0460
0.00 1.00 0.00 0.2010
0.00 -1.00 0.00 0.1180
0.00 0.00 -1.00 0.0570
0.00 0.00 1.00 0.0360

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            87156
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         27.888
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7713
_reflns_number_gt                6542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

The unit cell contains half a 1,2-difluorobenzene molecule positioned on an inversion centre. The overlapping fluorine and hydrogen atoms were split with PART1 and PART-1. 

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+6.1558P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7713
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.33650(2) 0.49983(2) 0.27520(2) 0.01231(5) Uani 1 1 d . . . . .
Pt2 Pt 0.20342(2) 0.69069(2) 0.33757(2) 0.01241(5) Uani 1 1 d . . . . .
Cl1 Cl 0.40917(8) 0.47014(11) 0.16157(6) 0.0218(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11535(9) 0.86557(10) 0.29425(6) 0.0243(3) Uani 1 1 d . . . . .
P1 P 0.22532(8) 0.36648(10) 0.25257(6) 0.0154(2) Uani 1 1 d . . . . .
P2 P 0.09841(8) 0.57335(10) 0.28092(6) 0.0161(2) Uani 1 1 d . . . . .
P3 P 0.43637(8) 0.64942(10) 0.30077(6) 0.0149(2) Uani 1 1 d . . . . .
P4 P 0.31503(8) 0.80023(10) 0.38968(6) 0.0147(2) Uani 1 1 d . . . . .
N1 N 0.2805(3) 0.4835(3) 0.42994(19) 0.0156(8) Uani 1 1 d . . . . .
C1 C 0.2384(4) 0.2202(4) 0.2913(3) 0.0231(11) Uani 1 1 d . . . . .
H1A H 0.1867 0.1712 0.2767 0.035 Uiso 1 1 calc R U . . .
H1B H 0.2426 0.2271 0.3424 0.035 Uiso 1 1 calc R U . . .
H1C H 0.2929 0.1835 0.2754 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2024(4) 0.3332(5) 0.1605(3) 0.0246(11) Uani 1 1 d . . . . .
H2A H 0.1540 0.2750 0.1555 0.037 Uiso 1 1 calc R U . . .
H2B H 0.2562 0.3008 0.1408 0.037 Uiso 1 1 calc R U . . .
H2C H 0.1845 0.4058 0.1354 0.037 Uiso 1 1 calc R U . . .
C3 C 0.1174(3) 0.4135(4) 0.2844(2) 0.0177(10) Uani 1 1 d . . . . .
H3A H 0.0690 0.3737 0.2560 0.021 Uiso 1 1 calc R U . . .
H3AB H 0.1137 0.3866 0.3334 0.021 Uiso 1 1 calc R U . . .
C4 C 0.0820(4) 0.6045(5) 0.1880(3) 0.0316(13) Uani 1 1 d . . . . .
H4A H 0.0382 0.5491 0.1668 0.047 Uiso 1 1 calc R U . . .
H4B H 0.1389 0.5956 0.1656 0.047 Uiso 1 1 calc R U . . .
H4C H 0.0602 0.6857 0.1815 0.047 Uiso 1 1 calc R U . . .
C5 C -0.0130(3) 0.5917(5) 0.3125(3) 0.0294(12) Uani 1 1 d . . . . .
H5A H -0.0561 0.5476 0.2821 0.044 Uiso 1 1 calc R U . . .
H5B H -0.0289 0.6758 0.3118 0.044 Uiso 1 1 calc R U . . .
H5C H -0.0141 0.5616 0.3605 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5537(3) 0.6105(5) 0.3066(3) 0.0305(12) Uani 1 1 d . . . . .
H6A H 0.5896 0.6821 0.3149 0.046 Uiso 1 1 calc R U . . .
H6B H 0.5697 0.5734 0.2627 0.046 Uiso 1 1 calc R U . . .
H6C H 0.5653 0.5550 0.3455 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4308(4) 0.7609(5) 0.2331(3) 0.0306(13) Uani 1 1 d . . . . .
H7A H 0.4700 0.8272 0.2472 0.046 Uiso 1 1 calc R U . . .
H7B H 0.3693 0.7893 0.2260 0.046 Uiso 1 1 calc R U . . .
H7C H 0.4503 0.7268 0.1893 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4252(3) 0.7315(4) 0.3829(2) 0.0152(9) Uani 1 1 d . . . . .
H8A H 0.4363 0.6767 0.4229 0.018 Uiso 1 1 calc R U . . .
H8AB H 0.4715 0.7940 0.3866 0.018 Uiso 1 1 calc R U . . .
C9 C 0.3267(4) 0.9465(4) 0.3524(3) 0.0237(11) Uani 1 1 d . . . . .
H9A H 0.3846 0.9799 0.3682 0.036 Uiso 1 1 calc R U . . .
H9B H 0.2787 0.9977 0.3676 0.036 Uiso 1 1 calc R U . . .
H9C H 0.3231 0.9409 0.3011 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3100(3) 0.8313(4) 0.4824(2) 0.0209(10) Uani 1 1 d . . . . .
H10A H 0.3642 0.8735 0.4991 0.031 Uiso 1 1 calc R U . . .
H10B H 0.3056 0.7568 0.5082 0.031 Uiso 1 1 calc R U . . .
H10C H 0.2576 0.8805 0.4901 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3316(3) 0.3771(4) 0.4438(2) 0.0174(10) Uani 1 1 d . . . . .
C12 C 0.4178(4) 0.3660(5) 0.4232(3) 0.0245(11) Uani 1 1 d . . . . .
H12 H 0.4444 0.4289 0.3989 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4662(4) 0.2624(5) 0.4381(2) 0.0266(12) Uani 1 1 d . . . . .
H13 H 0.5256 0.2549 0.4236 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4280(4) 0.1712(5) 0.4738(3) 0.0290(13) Uani 1 1 d . . . . .
H14 H 0.4609 0.1007 0.4838 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3423(4) 0.1822(4) 0.4949(3) 0.0256(11) Uani 1 1 d . . . . .
H15 H 0.3161 0.1197 0.5199 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2940(4) 0.2849(4) 0.4797(3) 0.0238(11) Uani 1 1 d . . . . .
H16 H 0.2347 0.2920 0.4941 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2369(4) 0.5263(4) 0.4900(2) 0.0195(10) Uani 1 1 d . . . . .
C18 C 0.2848(4) 0.5323(5) 0.5542(3) 0.0299(13) Uani 1 1 d . . . . .
H18 H 0.3456 0.5087 0.5577 0.036 Uiso 1 1 calc R U . . .
C19 C 0.2442(5) 0.5725(5) 0.6131(3) 0.0426(17) Uani 1 1 d . . . . .
H19 H 0.2773 0.5744 0.6569 0.051 Uiso 1 1 calc R U . . .
C20 C 0.1578(5) 0.6091(5) 0.6091(3) 0.0467(19) Uani 1 1 d . . . . .
H20 H 0.1306 0.6373 0.6497 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1100(5) 0.6047(6) 0.5453(3) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.0498 0.6311 0.5420 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1491(4) 0.5617(5) 0.4854(3) 0.0320(13) Uani 1 1 d . . . . .
H22 H 0.1153 0.5572 0.4419 0.038 Uiso 1 1 calc R U . . .
B1 B 0.2754(3) 0.5433(4) 0.3635(3) 0.0128(10) Uani 1 1 d . . . . .
C23 C 0.0333(5) 0.1130(7) 0.5049(3) 0.0431(16) Uani 1 1 d . . . A 1
H23 H 0.0573 0.1907 0.5086 0.10(13) Uiso 0.5 1 calc R . P A 1
C24 C 0.0768(5) 0.0277(7) 0.4695(4) 0.0474(17) Uani 1 1 d . . . A 1
H24 H 0.1301 0.0476 0.4477 0.6(5) Uiso 0.5 1 calc R . P A 1
C25 C 0.0453(4) -0.0867(7) 0.4647(3) 0.0450(16) Uani 1 1 d . . . A 1
H25 H 0.0771 -0.1458 0.4410 0.054 Uiso 1 1 calc R U . A 1
F1 F 0.0629(6) 0.2262(11) 0.5129(5) 0.058(3) Uani 0.5 1 d . . P A -1
F2 F 0.1495(5) 0.0602(7) 0.4453(4) 0.056(2) Uani 0.5 1 d . . P A -1


_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 B1 2.025(5) . ?
Pt1 P1 2.2715(12) . ?
Pt1 P3 2.2934(12) . ?
Pt1 Cl1 2.5057(11) . ?
Pt1 Pt2 3.2125(2) . ?
Pt2 B1 2.031(5) . ?
Pt2 P4 2.2678(12) . ?
Pt2 P2 2.2855(12) . ?
Pt2 Cl2 2.4932(11) . ?
P1 C2 1.815(5) . ?
P1 C1 1.817(5) . ?
P1 C3 1.839(5) . ?
P2 C4 1.814(5) . ?
P2 C5 1.820(5) . ?
P2 C3 1.830(5) . ?
P3 C7 1.804(5) . ?
P3 C6 1.811(5) . ?
P3 C8 1.840(4) . ?
P4 C9 1.812(5) . ?
P4 C10 1.813(5) . ?
P4 C8 1.837(5) . ?
N1 C17 1.436(6) . ?
N1 B1 1.438(6) . ?
N1 C11 1.443(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.378(7) . ?
C11 C16 1.384(7) . ?
C12 C13 1.399(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.375(8) . ?
C17 C18 1.387(7) . ?
C18 C19 1.385(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.359(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 F1 1.360(16) . ?
C23 C24 1.365(10) . ?
C23 C25 1.375(9) 3_556 ?
C23 H23 0.9500 . ?
C24 F2 1.263(10) . ?
C24 C25 1.377(10) . ?
C24 H24 0.9500 . ?
C25 C23 1.375(9) 3_556 ?
C25 H25 0.9500 . ?

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
B1 Pt1 P1 87.60(14) . . ?
B1 Pt1 P3 87.95(14) . . ?
P1 Pt1 P3 173.54(4) . . ?
B1 Pt1 Cl1 173.41(14) . . ?
P1 Pt1 Cl1 95.51(4) . . ?
P3 Pt1 Cl1 88.46(4) . . ?
B1 Pt1 Pt2 37.67(14) . . ?
P1 Pt1 Pt2 92.94(3) . . ?
P3 Pt1 Pt2 80.68(3) . . ?
Cl1 Pt1 Pt2 136.10(3) . . ?
B1 Pt2 P4 88.35(14) . . ?
B1 Pt2 P2 89.01(14) . . ?
P4 Pt2 P2 175.97(4) . . ?
B1 Pt2 Cl2 174.68(14) . . ?
P4 Pt2 Cl2 94.47(4) . . ?
P2 Pt2 Cl2 87.92(4) . . ?
B1 Pt2 Pt1 37.54(14) . . ?
P4 Pt2 Pt1 94.05(3) . . ?
P2 Pt2 Pt1 82.00(3) . . ?
Cl2 Pt2 Pt1 137.53(3) . . ?
C2 P1 C1 102.5(2) . . ?
C2 P1 C3 104.9(2) . . ?
C1 P1 C3 101.9(2) . . ?
C2 P1 Pt1 114.85(17) . . ?
C1 P1 Pt1 117.67(18) . . ?
C3 P1 Pt1 113.33(15) . . ?
C4 P2 C5 103.0(3) . . ?
C4 P2 C3 103.9(2) . . ?
C5 P2 C3 104.2(2) . . ?
C4 P2 Pt2 113.80(19) . . ?
C5 P2 Pt2 113.48(18) . . ?
C3 P2 Pt2 117.00(16) . . ?
C7 P3 C6 102.7(3) . . ?
C7 P3 C8 104.9(2) . . ?
C6 P3 C8 101.7(2) . . ?
C7 P3 Pt1 110.99(19) . . ?
C6 P3 Pt1 117.08(19) . . ?
C8 P3 Pt1 117.69(16) . . ?
C9 P4 C10 102.6(2) . . ?
C9 P4 C8 104.5(2) . . ?
C10 P4 C8 103.7(2) . . ?
C9 P4 Pt2 114.21(18) . . ?
C10 P4 Pt2 117.77(18) . . ?
C8 P4 Pt2 112.57(15) . . ?
C17 N1 B1 123.0(4) . . ?
C17 N1 C11 113.2(4) . . ?
B1 N1 C11 123.8(4) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P2 C3 P1 114.3(2) . . ?
P2 C3 H3A 108.7 . . ?
P1 C3 H3A 108.7 . . ?
P2 C3 H3AB 108.7 . . ?
P1 C3 H3AB 108.7 . . ?
H3A C3 H3AB 107.6 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P3 C6 H6A 109.5 . . ?
P3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P4 C8 P3 113.4(2) . . ?
P4 C8 H8A 108.9 . . ?
P3 C8 H8A 108.9 . . ?
P4 C8 H8AB 108.9 . . ?
P3 C8 H8AB 108.9 . . ?
H8A C8 H8AB 107.7 . . ?
P4 C9 H9A 109.5 . . ?
P4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P4 C10 H10A 109.5 . . ?
P4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.1(4) . . ?
C12 C11 N1 121.4(4) . . ?
C16 C11 N1 119.5(4) . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.0(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.7(5) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C22 C17 C18 119.4(5) . . ?
C22 C17 N1 121.5(5) . . ?
C18 C17 N1 119.1(5) . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 121.0(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 120.9(6) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 119.4(6) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
N1 B1 Pt1 128.2(3) . . ?
N1 B1 Pt2 127.1(3) . . ?
Pt1 B1 Pt2 104.8(2) . . ?
F1 C23 C24 123.9(7) . . ?
F1 C23 C25 116.0(7) . 3_556 ?
C24 C23 C25 120.1(7) . 3_556 ?
F1 C23 H23 3.9 . . ?
C24 C23 H23 120.0 . . ?
C25 C23 H23 120.0 3_556 . ?
F2 C24 C23 115.0(8) . . ?
F2 C24 C25 123.3(8) . . ?
C23 C24 C25 121.6(7) . . ?
F2 C24 H24 5.3 . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C23 C25 C24 118.3(7) 3_556 . ?
C23 C25 H25 120.9 3_556 . ?
C24 C25 H25 120.9 . . ?

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
C4 P2 C3 P1 70.7(3) . . . . ?
C5 P2 C3 P1 178.3(3) . . . . ?
Pt2 P2 C3 P1 -55.6(3) . . . . ?
C2 P1 C3 P2 -92.8(3) . . . . ?
C1 P1 C3 P2 160.6(3) . . . . ?
Pt1 P1 C3 P2 33.2(3) . . . . ?
C9 P4 C8 P3 -90.6(3) . . . . ?
C10 P4 C8 P3 162.3(3) . . . . ?
Pt2 P4 C8 P3 33.9(3) . . . . ?
C7 P3 C8 P4 66.5(3) . . . . ?
C6 P3 C8 P4 173.3(3) . . . . ?
Pt1 P3 C8 P4 -57.4(3) . . . . ?
C17 N1 C11 C12 -132.4(5) . . . . ?
B1 N1 C11 C12 46.0(7) . . . . ?
C17 N1 C11 C16 46.2(6) . . . . ?
B1 N1 C11 C16 -135.4(5) . . . . ?
C16 C11 C12 C13 0.5(7) . . . . ?
N1 C11 C12 C13 179.1(4) . . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C12 C11 C16 C15 -0.1(7) . . . . ?
N1 C11 C16 C15 -178.8(4) . . . . ?
C14 C15 C16 C11 -0.4(7) . . . . ?
B1 N1 C17 C22 47.5(7) . . . . ?
C11 N1 C17 C22 -134.1(5) . . . . ?
B1 N1 C17 C18 -132.3(5) . . . . ?
C11 N1 C17 C18 46.1(6) . . . . ?
C22 C17 C18 C19 0.6(8) . . . . ?
N1 C17 C18 C19 -179.6(5) . . . . ?
C17 C18 C19 C20 -1.4(9) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
C19 C20 C21 C22 0.8(10) . . . . ?
C18 C17 C22 C21 0.8(8) . . . . ?
N1 C17 C22 C21 -179.0(5) . . . . ?
C20 C21 C22 C17 -1.6(9) . . . . ?
C17 N1 B1 Pt1 177.1(4) . . . . ?
C11 N1 B1 Pt1 -1.1(7) . . . . ?
C17 N1 B1 Pt2 -3.4(7) . . . . ?
C11 N1 B1 Pt2 178.3(4) . . . . ?
F1 C23 C24 F2 1.6(11) . . . . ?
C25 C23 C24 F2 -178.2(7) 3_556 . . . ?
F1 C23 C24 C25 178.0(7) . . . . ?
C25 C23 C24 C25 -1.8(11) 3_556 . . . ?
F2 C24 C25 C23 177.8(7) . . . 3_556 ?
C23 C24 C25 C23 1.7(11) . . . 3_556 ?

_refine_diff_density_max         1.409
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.187


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: difluorobenzene/benzene'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,slowly decomposes in solution'
####################################################################### 
# 
# 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_test_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2042871'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_STRVA01_test_a              
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: The structure is not chiral. The chiral space group is owed to the presence of 2 different conformers in the asymmetric unit
;
_vrf_PLAT094_test_a              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.27 Report
RESPONSE: proximity of Pt
;
_vrf_PLAT971_test_a              
;
PROBLEM: Check Calcd Resid. Dens.  0.84A   From Pt1_1           1.81 eA-3
RESPONSE: proximity of Pt
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        4-Cl(Cl)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H28 B Cl3 P4 Pt2, 0.5 (C6 H4 F2)'
_chemical_formula_sum            'C13 H30 B Cl3 F P4 Pt2'
_chemical_formula_weight         836.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   14.055(2)
_cell_length_b                   11.8205(14)
_cell_length_c                   15.0133(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.271(9)
_cell_angle_gamma                90
_cell_volume                     2468.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9361
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.10


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    11.911
_shelx_estimated_absorpt_T_min   0.275
_shelx_estimated_absorpt_T_max   0.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2416
_exptl_absorpt_correction_T_max  0.3169
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 -1.00 0.0460
1.00 0.00 1.00 0.0680
-1.00 1.00 1.00 0.0550
1.00 -1.00 -1.00 0.0680
-1.00 1.00 0.00 0.0740
1.00 -1.00 0.00 0.0770
1.00 -1.00 1.00 0.0850
0.00 0.00 1.00 0.0820
0.00 1.00 0.00 0.0640
0.00 -1.00 0.00 0.0810
1.00 1.00 -1.00 0.0510
-1.00 -1.00 1.00 0.0440
0.00 1.00 1.00 0.0670
0.00 -1.00 -1.00 0.0860
1.00 1.00 0.00 0.0310
1.00 0.00 -1.00 0.0550

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            113137
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10063
_reflns_number_gt                9955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger. 

Refined as a 2-component inversion 
twin.The structure was refined using TWIN keyword. The BASF parameter was refined to 0.46

The asymmetric unit contains 2 Pt2 molecules and one o-difluorobenzene molecule, 
which was modelled as twofold disordered by rotation around its center 
in a 57:43 ratio, with the ADP restraint SIMU 0.005.

Due to some flexibility in the Pt2(dmpm)2 framework the ellipsoids of the methyl C1 and C2 groups
were highly elongated and restrained to similarity with P1 using SIMU 0.002


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0135P)²+1.7146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.461(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         10063
_refine_ls_number_parameters     523
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0142
_refine_ls_wR_factor_ref         0.0327
_refine_ls_wR_factor_gt          0.0326
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1_1 Cl 1.10033(12) 0.92739(13) 0.59151(10) 0.0289(3) Uani 1 1 d . . . . .
P1_1 P 1.02006(13) 0.95310(13) 0.79148(10) 0.0236(3) Uani 1 1 d . U . . .
C1_1 C 1.1419(5) 0.9098(7) 0.8306(5) 0.0421(16) Uani 1 1 d . U . . .
H1A_1 H 1.163924 0.945128 0.889007 0.063 Uiso 1 1 calc R U . . .
H1B_1 H 1.183670 0.933550 0.787049 0.063 Uiso 1 1 calc R U . . .
H1C_1 H 1.144457 0.827351 0.837007 0.063 Uiso 1 1 calc R U . . .
B1_1 B 0.8629(5) 0.7947(5) 0.7244(4) 0.0188(13) Uani 1 1 d . . . . .
Pt1_1 Pt 0.95932(2) 0.86448(2) 0.65974(2) 0.01635(5) Uani 1 1 d . . . . .
Cl2_1 Cl 1.00603(10) 0.49924(12) 0.87293(9) 0.0226(3) Uani 1 1 d . . . . .
Pt2_1 Pt 0.91764(2) 0.66136(2) 0.79431(2) 0.01445(4) Uani 1 1 d . . . . .
C2_1 C 1.0275(7) 1.1053(6) 0.7862(5) 0.0482(17) Uani 1 1 d . U . . .
H2A_1 H 0.962712 1.136964 0.771176 0.072 Uiso 1 1 calc R U . . .
H2B_1 H 1.066486 1.126924 0.739794 0.072 Uiso 1 1 calc R U . . .
H2C_1 H 1.057260 1.134645 0.844628 0.072 Uiso 1 1 calc R U . . .
P2_1 P 0.93809(11) 0.77907(12) 0.91579(9) 0.0171(3) Uani 1 1 d . . . . .
Cl3_1 Cl 0.73932(11) 0.84310(12) 0.72186(11) 0.0298(3) Uani 1 1 d . . . . .
P3_1 P 0.88553(12) 0.76937(13) 0.53710(9) 0.0217(3) Uani 1 1 d . . . . .
C3_1 C 0.9555(5) 0.9281(5) 0.8875(4) 0.0217(12) Uani 1 1 d . . . . .
H3A_1 H 0.891549 0.964546 0.874636 0.026 Uiso 1 1 calc R U . . .
H3AB_1 H 0.991076 0.966027 0.940947 0.026 Uiso 1 1 calc R U . . .
P4_1 P 0.90709(11) 0.56289(12) 0.66134(9) 0.0168(3) Uani 1 1 d . . . . .
C5_1 C 0.8382(5) 0.7886(6) 0.9801(4) 0.0317(15) Uani 1 1 d . . . . .
H5A_1 H 0.852662 0.845468 1.027626 0.048 Uiso 1 1 calc R U . . .
H5B_1 H 0.828239 0.714946 1.007313 0.048 Uiso 1 1 calc R U . . .
H5C_1 H 0.779754 0.810495 0.940077 0.048 Uiso 1 1 calc R U . . .
C6_1 C 0.9576(6) 0.7366(6) 0.4494(4) 0.0396(18) Uani 1 1 d . . . . .
H6A_1 H 0.923671 0.681207 0.407842 0.059 Uiso 1 1 calc R U . . .
H6B_1 H 1.019511 0.705075 0.476660 0.059 Uiso 1 1 calc R U . . .
H6C_1 H 0.968596 0.805805 0.416439 0.059 Uiso 1 1 calc R U . . .
C7_1 C 0.7823(5) 0.8427(5) 0.4777(5) 0.0396(18) Uani 1 1 d . . . . .
H7A_1 H 0.755148 0.798318 0.424938 0.059 Uiso 1 1 calc R U . . .
H7B_1 H 0.802177 0.917045 0.458217 0.059 Uiso 1 1 calc R U . . .
H7C_1 H 0.733645 0.852257 0.517760 0.059 Uiso 1 1 calc R U . . .
C8_1 C 0.8365(4) 0.6316(5) 0.5652(4) 0.0204(12) Uani 1 1 d . . . . .
H8A_1 H 0.770093 0.642654 0.578300 0.025 Uiso 1 1 calc R U . . .
H8AB_1 H 0.833415 0.581142 0.512284 0.025 Uiso 1 1 calc R U . . .
C9_1 C 1.0261(4) 0.5487(5) 0.6294(4) 0.0232(12) Uani 1 1 d . . . . .
H9A_1 H 1.020990 0.515640 0.569060 0.035 Uiso 1 1 calc R U . . .
H9B_1 H 1.065383 0.499480 0.672553 0.035 Uiso 1 1 calc R U . . .
H9C_1 H 1.056316 0.623466 0.629352 0.035 Uiso 1 1 calc R U . . .
C10_1 C 0.8616(5) 0.4200(5) 0.6589(4) 0.0242(13) Uani 1 1 d . . . . .
H10A_1 H 0.873465 0.382843 0.603213 0.036 Uiso 1 1 calc R U . . .
H10B_1 H 0.792345 0.421485 0.661491 0.036 Uiso 1 1 calc R U . . .
H10C_1 H 0.894339 0.378042 0.710781 0.036 Uiso 1 1 calc R U . . .
C4_1 C 1.0415(5) 0.7445(5) 0.9988(4) 0.0283(14) Uani 1 1 d . . . . .
H4A_1 H 1.044276 0.796604 1.049909 0.042 Uiso 1 1 calc R U . . .
H4B_1 H 1.100433 0.751693 0.971417 0.042 Uiso 1 1 calc R U . . .
H4C_1 H 1.035464 0.666713 1.019791 0.042 Uiso 1 1 calc R U . . .
C1_2 C 0.6352(5) 0.5995(5) 0.8037(4) 0.0314(15) Uani 1 1 d . . . . .
H1A_2 H 0.642843 0.643771 0.859447 0.047 Uiso 1 1 calc R U . . .
H1B_2 H 0.572517 0.616311 0.768427 0.047 Uiso 1 1 calc R U . . .
H1C_2 H 0.686367 0.619346 0.768527 0.047 Uiso 1 1 calc R U . . .
P1_2 P 0.64209(11) 0.45033(13) 0.83062(10) 0.0195(3) Uani 1 1 d . . . . .
Cl1_2 Cl 0.60393(11) 0.47856(13) 0.59276(10) 0.0262(3) Uani 1 1 d . . . . .
B1_2 B 0.6205(5) 0.2060(6) 0.7993(4) 0.0185(13) Uani 1 1 d . . . . .
Pt1_2 Pt 0.61781(2) 0.32845(2) 0.71091(2) 0.01626(5) Uani 1 1 d . . . . .
C2_2 C 0.7565(4) 0.4397(6) 0.9035(4) 0.0292(14) Uani 1 1 d . . . . .
H2A_2 H 0.769922 0.360189 0.919010 0.044 Uiso 1 1 calc R U . . .
H2B_2 H 0.753776 0.483314 0.958563 0.044 Uiso 1 1 calc R U . . .
H2C_2 H 0.807629 0.469828 0.872218 0.044 Uiso 1 1 calc R U . . .
P2_2 P 0.52817(11) 0.29575(13) 0.95003(10) 0.0213(3) Uani 1 1 d . . . . .
Cl2_2 Cl 0.34435(12) 0.09597(13) 0.88893(10) 0.0293(3) Uani 1 1 d . . . . .
Pt2_2 Pt 0.49823(2) 0.15911(2) 0.84105(2) 0.01857(5) Uani 1 1 d . . . . .
C3_2 C 0.5534(4) 0.4353(5) 0.9068(4) 0.0193(12) Uani 1 1 d . . . . .
H3A_2 H 0.491890 0.466080 0.875711 0.023 Uiso 1 1 calc R U . . .
H3AB_2 H 0.573656 0.484778 0.959342 0.023 Uiso 1 1 calc R U . . .
P3_2 P 0.59051(11) 0.19476(13) 0.60038(10) 0.0200(3) Uani 1 1 d . . . . .
Cl3_2 Cl 0.73157(11) 0.13060(13) 0.84208(11) 0.0319(3) Uani 1 1 d . . . . .
C4_2 C 0.6268(5) 0.2672(6) 1.0389(4) 0.0319(15) Uani 1 1 d . . . . .
H4A_2 H 0.639918 0.334696 1.076561 0.048 Uiso 1 1 calc R U . . .
H4B_2 H 0.684246 0.247084 1.012404 0.048 Uiso 1 1 calc R U . . .
H4C_2 H 0.609448 0.204219 1.075963 0.048 Uiso 1 1 calc R U . . .
P4_2 P 0.47172(12) 0.04371(13) 0.71715(10) 0.0220(3) Uani 1 1 d . . . . .
C5_2 C 0.4300(5) 0.3319(6) 1.0117(4) 0.0330(15) Uani 1 1 d . . . . .
H5A_2 H 0.450856 0.391963 1.055124 0.050 Uiso 1 1 calc R U . . .
H5B_2 H 0.411583 0.264948 1.043671 0.050 Uiso 1 1 calc R U . . .
H5C_2 H 0.374816 0.358269 0.969412 0.050 Uiso 1 1 calc R U . . .
C6_2 C 0.6951(5) 0.1646(7) 0.5468(5) 0.0403(17) Uani 1 1 d . . . . .
H6A_2 H 0.679071 0.106110 0.500844 0.060 Uiso 1 1 calc R U . . .
H6B_2 H 0.747491 0.137866 0.592031 0.060 Uiso 1 1 calc R U . . .
H6C_2 H 0.715243 0.233603 0.518492 0.060 Uiso 1 1 calc R U . . .
C7_2 C 0.4973(6) 0.2337(5) 0.5088(4) 0.0335(16) Uani 1 1 d . . . . .
H7A_2 H 0.484296 0.169651 0.467417 0.050 Uiso 1 1 calc R U . . .
H7B_2 H 0.518863 0.298662 0.476470 0.050 Uiso 1 1 calc R U . . .
H7C_2 H 0.438534 0.253706 0.533264 0.050 Uiso 1 1 calc R U . . .
C8_2 C 0.5562(5) 0.0535(5) 0.6356(4) 0.0217(12) Uani 1 1 d . . . . .
H8A_2 H 0.528251 0.011703 0.580901 0.026 Uiso 1 1 calc R U . . .
H8AB_2 H 0.615777 0.013400 0.661094 0.026 Uiso 1 1 calc R U . . .
C9_2 C 0.3550(5) 0.0643(7) 0.6511(4) 0.0412(19) Uani 1 1 d . . . . .
H9A_2 H 0.349408 0.016415 0.597297 0.062 Uiso 1 1 calc R U . . .
H9B_2 H 0.347609 0.143865 0.632975 0.062 Uiso 1 1 calc R U . . .
H9C_2 H 0.304732 0.043885 0.687101 0.062 Uiso 1 1 calc R U . . .
C10_2 C 0.4742(6) -0.1068(5) 0.7396(5) 0.0379(17) Uani 1 1 d . . . . .
H10A_2 H 0.461784 -0.148281 0.682622 0.057 Uiso 1 1 calc R U . . .
H10B_2 H 0.424552 -0.125561 0.776869 0.057 Uiso 1 1 calc R U . . .
H10C_2 H 0.537434 -0.127914 0.771509 0.057 Uiso 1 1 calc R U . . .
C2_3 C 0.3313(14) 0.5841(16) 0.7115(13) 0.040(3) Uani 0.575(14) 1 d . U P A 1
F2_3 F 0.2111(9) 0.6715(10) 0.7826(7) 0.075(4) Uani 0.575(14) 1 d . U P A 1
C3_3 C 0.2354(10) 0.4791(19) 0.8038(9) 0.034(3) Uani 0.575(14) 1 d . U P A 1
H3_3 H 0.186269 0.478009 0.841056 0.041 Uiso 0.575(14) 1 calc R U P A 1
C4_3 C 0.2822(12) 0.3819(14) 0.7864(10) 0.032(3) Uani 0.575(14) 1 d . U P A 1
H4_3 H 0.264682 0.311647 0.810116 0.039 Uiso 0.575(14) 1 calc R U P A 1
C5_3 C 0.3568(11) 0.3870(15) 0.7330(9) 0.032(3) Uani 0.575(14) 1 d . U P A 1
H5_3 H 0.391551 0.320595 0.722537 0.039 Uiso 0.575(14) 1 calc R U P A 1
C6_3 C 0.3797(11) 0.4913(18) 0.6949(10) 0.035(3) Uani 0.575(14) 1 d . U P A 1
H6_3 H 0.429104 0.495172 0.657986 0.042 Uiso 0.575(14) 1 calc R U P A 1
C1_3 C 0.2619(14) 0.5807(16) 0.7651(11) 0.040(3) Uani 0.575(14) 1 d . U P A 1
F1_3 F 0.3484(11) 0.6863(10) 0.6789(7) 0.079(4) Uani 0.575(14) 1 d . U P A 1
C1_4 C 0.3594(16) 0.562(2) 0.7061(16) 0.031(3) Uani 0.425(14) 1 d . U P A 2
F1_4 F 0.4066(10) 0.6395(11) 0.6637(7) 0.048(3) Uani 0.425(14) 1 d . U P A 2
C2_4 C 0.2877(17) 0.6082(19) 0.7469(16) 0.036(3) Uani 0.425(14) 1 d . U P A 2
F2_4 F 0.2674(11) 0.7173(11) 0.7497(10) 0.066(4) Uani 0.425(14) 1 d . U P A 2
C3_4 C 0.2332(14) 0.538(2) 0.7954(15) 0.035(3) Uani 0.425(14) 1 d . U P A 2
H3_4 H 0.185793 0.568947 0.827328 0.042 Uiso 0.425(14) 1 calc R U P A 2
C4_4 C 0.2497(17) 0.420(2) 0.7961(13) 0.034(3) Uani 0.425(14) 1 d . U P A 2
H4_4 H 0.210667 0.370742 0.825663 0.041 Uiso 0.425(14) 1 calc R U P A 2
C5_4 C 0.3188(18) 0.3776(17) 0.7562(14) 0.032(3) Uani 0.425(14) 1 d . U P A 2
H5_4 H 0.330109 0.298436 0.760309 0.038 Uiso 0.425(14) 1 calc R U P A 2
C6_4 C 0.3785(15) 0.4450(19) 0.7063(14) 0.027(3) Uani 0.425(14) 1 d . U P A 2
H6_4 H 0.426973 0.413023 0.676017 0.033 Uiso 0.425(14) 1 calc R U P A 2


_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
Cl1_1 Pt1_1 2.4726(15) . ?
P1_1 C1_1 1.803(8) . ?
P1_1 C2_1 1.804(7) . ?
P1_1 C3_1 1.834(6) . ?
P1_1 Pt1_1 2.2917(15) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
B1_1 Cl3_1 1.824(7) . ?
B1_1 Pt1_1 1.959(6) . ?
B1_1 Pt2_1 1.987(6) . ?
Pt1_1 P3_1 2.2760(15) . ?
Cl2_1 Pt2_1 2.4874(13) . ?
Pt2_1 P2_1 2.2791(14) . ?
Pt2_1 P4_1 2.2971(14) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
P2_1 C5_1 1.819(6) . ?
P2_1 C4_1 1.820(6) . ?
P2_1 C3_1 1.837(6) . ?
P3_1 C7_1 1.811(7) . ?
P3_1 C6_1 1.815(7) . ?
P3_1 C8_1 1.841(6) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
P4_1 C10_1 1.804(6) . ?
P4_1 C9_1 1.813(6) . ?
P4_1 C8_1 1.820(6) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 P1_2 1.809(6) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
P1_2 C2_2 1.815(6) . ?
P1_2 C3_2 1.818(6) . ?
P1_2 Pt1_2 2.2904(15) . ?
Cl1_2 Pt1_2 2.4967(14) . ?
B1_2 Cl3_2 1.832(7) . ?
B1_2 Pt1_2 1.960(7) . ?
B1_2 Pt2_2 1.990(7) . ?
Pt1_2 P3_2 2.2836(15) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
P2_2 C4_2 1.812(6) . ?
P2_2 C5_2 1.819(6) . ?
P2_2 C3_2 1.826(6) . ?
P2_2 Pt2_2 2.2945(15) . ?
Cl2_2 Pt2_2 2.4897(16) . ?
Pt2_2 P4_2 2.2936(15) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
P3_2 C6_2 1.809(7) . ?
P3_2 C7_2 1.816(7) . ?
P3_2 C8_2 1.836(6) . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
P4_2 C9_2 1.807(7) . ?
P4_2 C10_2 1.810(7) . ?
P4_2 C8_2 1.828(6) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C2_3 C6_3 1.33(2) . ?
C2_3 F1_3 1.34(2) . ?
C2_3 C1_3 1.35(3) . ?
F2_3 C1_3 1.337(19) . ?
C3_3 C4_3 1.37(2) . ?
C3_3 C1_3 1.41(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.41(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.42(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C1_4 F1_4 1.34(3) . ?
C1_4 C2_4 1.37(3) . ?
C1_4 C6_4 1.41(3) . ?
C2_4 F2_4 1.32(2) . ?
C2_4 C3_4 1.40(3) . ?
C3_4 C4_4 1.41(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.31(3) . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.44(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?

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
C1_1 P1_1 C2_1 103.8(4) . . ?
C1_1 P1_1 C3_1 104.6(3) . . ?
C2_1 P1_1 C3_1 103.5(3) . . ?
C1_1 P1_1 Pt1_1 111.7(2) . . ?
C2_1 P1_1 Pt1_1 115.7(3) . . ?
C3_1 P1_1 Pt1_1 116.1(2) . . ?
P1_1 C1_1 H1A_1 109.5 . . ?
P1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
P1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
Cl3_1 B1_1 Pt1_1 125.6(3) . . ?
Cl3_1 B1_1 Pt2_1 123.7(3) . . ?
Pt1_1 B1_1 Pt2_1 110.7(3) . . ?
B1_1 Pt1_1 P3_1 85.74(18) . . ?
B1_1 Pt1_1 P1_1 87.88(18) . . ?
P3_1 Pt1_1 P1_1 173.59(6) . . ?
B1_1 Pt1_1 Cl1_1 169.98(19) . . ?
P3_1 Pt1_1 Cl1_1 96.46(5) . . ?
P1_1 Pt1_1 Cl1_1 89.93(5) . . ?
B1_1 Pt2_1 P2_1 86.16(18) . . ?
B1_1 Pt2_1 P4_1 88.35(18) . . ?
P2_1 Pt2_1 P4_1 171.79(5) . . ?
B1_1 Pt2_1 Cl2_1 172.4(2) . . ?
P2_1 Pt2_1 Cl2_1 95.38(5) . . ?
P4_1 Pt2_1 Cl2_1 89.28(5) . . ?
P1_1 C2_1 H2A_1 109.5 . . ?
P1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
P1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C5_1 P2_1 C4_1 104.6(3) . . ?
C5_1 P2_1 C3_1 101.7(3) . . ?
C4_1 P2_1 C3_1 104.7(3) . . ?
C5_1 P2_1 Pt2_1 116.4(2) . . ?
C4_1 P2_1 Pt2_1 114.0(2) . . ?
C3_1 P2_1 Pt2_1 113.95(18) . . ?
C7_1 P3_1 C6_1 103.7(4) . . ?
C7_1 P3_1 C8_1 103.7(3) . . ?
C6_1 P3_1 C8_1 104.1(3) . . ?
C7_1 P3_1 Pt1_1 113.7(2) . . ?
C6_1 P3_1 Pt1_1 117.1(2) . . ?
C8_1 P3_1 Pt1_1 113.16(18) . . ?
P1_1 C3_1 P2_1 115.7(3) . . ?
P1_1 C3_1 H3A_1 108.4 . . ?
P2_1 C3_1 H3A_1 108.4 . . ?
P1_1 C3_1 H3AB_1 108.4 . . ?
P2_1 C3_1 H3AB_1 108.4 . . ?
H3A_1 C3_1 H3AB_1 107.4 . . ?
C10_1 P4_1 C9_1 104.2(3) . . ?
C10_1 P4_1 C8_1 104.5(3) . . ?
C9_1 P4_1 C8_1 104.5(3) . . ?
C10_1 P4_1 Pt2_1 118.0(2) . . ?
C9_1 P4_1 Pt2_1 109.3(2) . . ?
C8_1 P4_1 Pt2_1 114.98(19) . . ?
P2_1 C5_1 H5A_1 109.5 . . ?
P2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
P2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
P3_1 C6_1 H6A_1 109.5 . . ?
P3_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
P3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
P3_1 C7_1 H7A_1 109.5 . . ?
P3_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
P3_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
P4_1 C8_1 P3_1 113.4(3) . . ?
P4_1 C8_1 H8A_1 108.9 . . ?
P3_1 C8_1 H8A_1 108.9 . . ?
P4_1 C8_1 H8AB_1 108.9 . . ?
P3_1 C8_1 H8AB_1 108.9 . . ?
H8A_1 C8_1 H8AB_1 107.7 . . ?
P4_1 C9_1 H9A_1 109.5 . . ?
P4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
P4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
P4_1 C10_1 H10A_1 109.5 . . ?
P4_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
P4_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
P2_1 C4_1 H4A_1 109.5 . . ?
P2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
P2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
P1_2 C1_2 H1A_2 109.5 . . ?
P1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
P1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C1_2 P1_2 C2_2 102.5(3) . . ?
C1_2 P1_2 C3_2 102.5(3) . . ?
C2_2 P1_2 C3_2 104.0(3) . . ?
C1_2 P1_2 Pt1_2 116.1(2) . . ?
C2_2 P1_2 Pt1_2 116.7(2) . . ?
C3_2 P1_2 Pt1_2 113.21(19) . . ?
Cl3_2 B1_2 Pt1_2 121.9(4) . . ?
Cl3_2 B1_2 Pt2_2 119.0(4) . . ?
Pt1_2 B1_2 Pt2_2 119.0(3) . . ?
B1_2 Pt1_2 P3_2 88.07(19) . . ?
B1_2 Pt1_2 P1_2 86.94(19) . . ?
P3_2 Pt1_2 P1_2 174.87(6) . . ?
B1_2 Pt1_2 Cl1_2 176.04(19) . . ?
P3_2 Pt1_2 Cl1_2 89.30(5) . . ?
P1_2 Pt1_2 Cl1_2 95.63(5) . . ?
P1_2 C2_2 H2A_2 109.5 . . ?
P1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
P1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C4_2 P2_2 C5_2 103.0(3) . . ?
C4_2 P2_2 C3_2 105.3(3) . . ?
C5_2 P2_2 C3_2 99.7(3) . . ?
C4_2 P2_2 Pt2_2 115.9(2) . . ?
C5_2 P2_2 Pt2_2 117.0(2) . . ?
C3_2 P2_2 Pt2_2 114.06(18) . . ?
B1_2 Pt2_2 P4_2 87.56(18) . . ?
B1_2 Pt2_2 P2_2 87.14(19) . . ?
P4_2 Pt2_2 P2_2 171.39(5) . . ?
B1_2 Pt2_2 Cl2_2 178.09(19) . . ?
P4_2 Pt2_2 Cl2_2 90.53(5) . . ?
P2_2 Pt2_2 Cl2_2 94.76(5) . . ?
P1_2 C3_2 P2_2 119.8(3) . . ?
P1_2 C3_2 H3A_2 107.4 . . ?
P2_2 C3_2 H3A_2 107.4 . . ?
P1_2 C3_2 H3AB_2 107.4 . . ?
P2_2 C3_2 H3AB_2 107.4 . . ?
H3A_2 C3_2 H3AB_2 106.9 . . ?
C6_2 P3_2 C7_2 104.9(4) . . ?
C6_2 P3_2 C8_2 102.3(3) . . ?
C7_2 P3_2 C8_2 104.9(3) . . ?
C6_2 P3_2 Pt1_2 113.4(2) . . ?
C7_2 P3_2 Pt1_2 113.7(2) . . ?
C8_2 P3_2 Pt1_2 116.33(19) . . ?
P2_2 C4_2 H4A_2 109.5 . . ?
P2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
P2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C9_2 P4_2 C10_2 103.1(4) . . ?
C9_2 P4_2 C8_2 104.4(3) . . ?
C10_2 P4_2 C8_2 101.0(3) . . ?
C9_2 P4_2 Pt2_2 113.2(3) . . ?
C10_2 P4_2 Pt2_2 115.9(2) . . ?
C8_2 P4_2 Pt2_2 117.4(2) . . ?
P2_2 C5_2 H5A_2 109.5 . . ?
P2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
P2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
P3_2 C6_2 H6A_2 109.5 . . ?
P3_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
P3_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
P3_2 C7_2 H7A_2 109.5 . . ?
P3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
P3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
P4_2 C8_2 P3_2 118.2(3) . . ?
P4_2 C8_2 H8A_2 107.7 . . ?
P3_2 C8_2 H8A_2 107.7 . . ?
P4_2 C8_2 H8AB_2 107.7 . . ?
P3_2 C8_2 H8AB_2 107.7 . . ?
H8A_2 C8_2 H8AB_2 107.1 . . ?
P4_2 C9_2 H9A_2 109.5 . . ?
P4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
P4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
P4_2 C10_2 H10A_2 109.5 . . ?
P4_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
P4_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C6_3 C2_3 F1_3 123(2) . . ?
C6_3 C2_3 C1_3 121.2(18) . . ?
F1_3 C2_3 C1_3 115(2) . . ?
C4_3 C3_3 C1_3 118.4(14) . . ?
C4_3 C3_3 H3_3 120.8 . . ?
C1_3 C3_3 H3_3 120.8 . . ?
C3_3 C4_3 C5_3 119.3(15) . . ?
C3_3 C4_3 H4_3 120.3 . . ?
C5_3 C4_3 H4_3 120.3 . . ?
C4_3 C5_3 C6_3 119.9(15) . . ?
C4_3 C5_3 H5_3 120.1 . . ?
C6_3 C5_3 H5_3 120.1 . . ?
C2_3 C6_3 C5_3 119.3(17) . . ?
C2_3 C6_3 H6_3 120.3 . . ?
C5_3 C6_3 H6_3 120.3 . . ?
F2_3 C1_3 C2_3 123(2) . . ?
F2_3 C1_3 C3_3 115(2) . . ?
C2_3 C1_3 C3_3 121.9(16) . . ?
F1_4 C1_4 C2_4 113(2) . . ?
F1_4 C1_4 C6_4 124(2) . . ?
C2_4 C1_4 C6_4 123(2) . . ?
F2_4 C2_4 C1_4 125(3) . . ?
F2_4 C2_4 C3_4 115(2) . . ?
C1_4 C2_4 C3_4 119(2) . . ?
C2_4 C3_4 C4_4 119(2) . . ?
C2_4 C3_4 H3_4 120.4 . . ?
C4_4 C3_4 H3_4 120.4 . . ?
C5_4 C4_4 C3_4 120(2) . . ?
C5_4 C4_4 H4_4 119.9 . . ?
C3_4 C4_4 H4_4 119.9 . . ?
C4_4 C5_4 C6_4 123.6(19) . . ?
C4_4 C5_4 H5_4 118.2 . . ?
C6_4 C5_4 H5_4 118.2 . . ?
C1_4 C6_4 C5_4 114.7(19) . . ?
C1_4 C6_4 H6_4 122.6 . . ?
C5_4 C6_4 H6_4 122.6 . . ?

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
C1_1 P1_1 C3_1 P2_1 -69.5(4) . . . . ?
C2_1 P1_1 C3_1 P2_1 -178.0(4) . . . . ?
Pt1_1 P1_1 C3_1 P2_1 54.1(4) . . . . ?
C5_1 P2_1 C3_1 P1_1 -159.5(4) . . . . ?
C4_1 P2_1 C3_1 P1_1 91.8(4) . . . . ?
Pt2_1 P2_1 C3_1 P1_1 -33.5(4) . . . . ?
C10_1 P4_1 C8_1 P3_1 -167.4(3) . . . . ?
C9_1 P4_1 C8_1 P3_1 -58.2(4) . . . . ?
Pt2_1 P4_1 C8_1 P3_1 61.5(3) . . . . ?
C7_1 P3_1 C8_1 P4_1 -156.3(4) . . . . ?
C6_1 P3_1 C8_1 P4_1 95.5(4) . . . . ?
Pt1_1 P3_1 C8_1 P4_1 -32.7(4) . . . . ?
C1_2 P1_2 C3_2 P2_2 177.0(4) . . . . ?
C2_2 P1_2 C3_2 P2_2 -76.5(4) . . . . ?
Pt1_2 P1_2 C3_2 P2_2 51.2(4) . . . . ?
C4_2 P2_2 C3_2 P1_2 78.3(4) . . . . ?
C5_2 P2_2 C3_2 P1_2 -175.3(3) . . . . ?
Pt2_2 P2_2 C3_2 P1_2 -49.9(4) . . . . ?
C9_2 P4_2 C8_2 P3_2 80.3(4) . . . . ?
C10_2 P4_2 C8_2 P3_2 -173.0(4) . . . . ?
Pt2_2 P4_2 C8_2 P3_2 -46.0(4) . . . . ?
C6_2 P3_2 C8_2 P4_2 165.2(4) . . . . ?
C7_2 P3_2 C8_2 P4_2 -85.5(4) . . . . ?
Pt1_2 P3_2 C8_2 P4_2 41.1(4) . . . . ?
C1_3 C3_3 C4_3 C5_3 1.9(18) . . . . ?
C3_3 C4_3 C5_3 C6_3 -2.6(18) . . . . ?
F1_3 C2_3 C6_3 C5_3 179.6(14) . . . . ?
C1_3 C2_3 C6_3 C5_3 1(2) . . . . ?
C4_3 C5_3 C6_3 C2_3 1.1(19) . . . . ?
C6_3 C2_3 C1_3 F2_3 -179.3(15) . . . . ?
F1_3 C2_3 C1_3 F2_3 2(2) . . . . ?
C6_3 C2_3 C1_3 C3_3 -2(2) . . . . ?
F1_3 C2_3 C1_3 C3_3 179.5(14) . . . . ?
C4_3 C3_3 C1_3 F2_3 177.9(12) . . . . ?
C4_3 C3_3 C1_3 C2_3 0(2) . . . . ?
F1_4 C1_4 C2_4 F2_4 -3(3) . . . . ?
C6_4 C1_4 C2_4 F2_4 179(2) . . . . ?
F1_4 C1_4 C2_4 C3_4 -178.8(17) . . . . ?
C6_4 C1_4 C2_4 C3_4 3(3) . . . . ?
F2_4 C2_4 C3_4 C4_4 179.9(17) . . . . ?
C1_4 C2_4 C3_4 C4_4 -4(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 4(3) . . . . ?
C3_4 C4_4 C5_4 C6_4 -3(3) . . . . ?
F1_4 C1_4 C6_4 C5_4 -179.9(18) . . . . ?
C2_4 C1_4 C6_4 C5_4 -2(3) . . . . ?
C4_4 C5_4 C6_4 C1_4 2(3) . . . . ?

_refine_diff_density_max         1.818
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.086


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,slowly decomposes in solution'
####################################################################### 
# 
# 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_test_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2042875'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_test_a              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         72 Ang**3
RESPONSE: no further solvent found in the unit cell
;
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
RESPONSE: reflection affected by beamstop
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        4-Br(Cy)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H39 B Br2 P4 Pt2, C H2 Cl2'
_chemical_formula_sum            'C17 H41 B Br2 Cl2 P4 Pt2'
_chemical_formula_weight         1001.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.3302(5)
_cell_length_b                   10.6045(3)
_cell_length_c                   20.0669(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.9580(10)
_cell_angle_gamma                90
_cell_volume                     3066.34(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      26.75


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.805
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.184
_exptl_absorpt_coefficient_mu    12.109
_shelx_estimated_absorpt_T_min   0.037
_shelx_estimated_absorpt_T_max   0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0291
_exptl_absorpt_correction_T_max  0.0970
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.1570
0.00 -1.00 -1.00 0.1300
-1.00 -1.00 -1.00 0.1140
1.00 1.00 1.00 0.0710
-1.00 1.00 -1.00 0.1860
1.00 -1.00 1.00 0.1670
0.00 -1.00 1.00 0.1550
0.00 1.00 -1.00 0.1560
-1.00 1.00 0.00 0.2160
1.00 1.00 0.00 0.1040
-1.00 -1.00 0.00 0.0740
-1.00 0.00 0.00 0.1360
1.00 0.00 0.00 0.1900
1.00 -1.00 -1.00 0.1740

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            40498
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6025
_reflns_number_gt                5622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0054P)²+8.9721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6024
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0438
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1_1 P 0.35285(7) 0.32473(10) 0.28472(6) 0.0175(2) Uani 1 1 d . . . . .
Br1_1 Br 0.36862(3) 0.61875(4) 0.36545(3) 0.02844(11) Uani 1 1 d . . . . .
Pt1_1 Pt 0.47817(2) 0.44310(2) 0.34559(2) 0.01694(4) Uani 1 1 d . . . . .
C1_1 C 0.3756(3) 0.1747(4) 0.2482(2) 0.0182(9) Uani 1 1 d . . . . .
H1A_1 H 0.401978 0.115161 0.288002 0.022 Uiso 1 1 calc R U . . .
H1AB_1 H 0.315478 0.139466 0.217576 0.022 Uiso 1 1 calc R U . . .
B1_1 B 0.5615(3) 0.3021(5) 0.3368(3) 0.0201(10) Uani 1 1 d . . . . .
P2_1 P 0.45342(7) 0.17961(11) 0.19667(6) 0.0198(2) Uani 1 1 d . . . . .
Br2_1 Br 0.62581(3) 0.28952(4) 0.12640(2) 0.02292(9) Uani 1 1 d . . . . .
Pt2_1 Pt 0.58435(2) 0.29739(2) 0.24432(2) 0.01645(4) Uani 1 1 d . . . . .
C2_1 C 0.7102(3) 0.5161(4) 0.3752(2) 0.0214(9) Uani 1 1 d . . . . .
H2A_1 H 0.740327 0.450961 0.411037 0.026 Uiso 1 1 calc R U . . .
H2AB_1 H 0.753592 0.588276 0.383354 0.026 Uiso 1 1 calc R U . . .
P3_1 P 0.60473(8) 0.56938(11) 0.39014(6) 0.0218(2) Uani 1 1 d . . . . .
C3_1 C 0.2760(3) 0.4115(4) 0.2094(2) 0.0252(10) Uani 1 1 d . . . . .
H3A_1 H 0.311760 0.445050 0.181122 0.038 Uiso 1 1 calc R U . . .
H3B_1 H 0.247320 0.481334 0.226377 0.038 Uiso 1 1 calc R U . . .
H3C_1 H 0.227529 0.354956 0.180012 0.038 Uiso 1 1 calc R U . . .
C5_1 C 0.5846(4) 0.7274(4) 0.3524(3) 0.0336(12) Uani 1 1 d . . . . .
H5A_1 H 0.558761 0.721531 0.300544 0.050 Uiso 1 1 calc R U . . .
H5B_1 H 0.643449 0.773632 0.366261 0.050 Uiso 1 1 calc R U . . .
H5C_1 H 0.540793 0.771937 0.369913 0.050 Uiso 1 1 calc R U . . .
C6_1 C 0.6455(4) 0.5987(5) 0.4844(3) 0.0382(13) Uani 1 1 d . . . . .
H6A_1 H 0.697108 0.658830 0.496517 0.057 Uiso 1 1 calc R U . . .
H6B_1 H 0.666677 0.519403 0.509880 0.057 Uiso 1 1 calc R U . . .
H6C_1 H 0.594850 0.633770 0.498011 0.057 Uiso 1 1 calc R U . . .
C7_1 C 0.6648(3) 0.5856(4) 0.2285(2) 0.0271(10) Uani 1 1 d . . . . .
H7A_1 H 0.669552 0.562585 0.182614 0.041 Uiso 1 1 calc R U . . .
H7B_1 H 0.707921 0.654659 0.249483 0.041 Uiso 1 1 calc R U . . .
H7C_1 H 0.601223 0.612780 0.221797 0.041 Uiso 1 1 calc R U . . .
C8_1 C 0.8122(3) 0.4220(4) 0.2925(3) 0.0295(11) Uani 1 1 d . . . . .
H8A_1 H 0.813460 0.397234 0.245773 0.044 Uiso 1 1 calc R U . . .
H8B_1 H 0.838598 0.354169 0.326600 0.044 Uiso 1 1 calc R U . . .
H8C_1 H 0.848918 0.498990 0.308124 0.044 Uiso 1 1 calc R U . . .
C9_1 C 0.3819(3) 0.2381(5) 0.1102(2) 0.0324(12) Uani 1 1 d . . . . .
H9A_1 H 0.413082 0.221869 0.075774 0.049 Uiso 1 1 calc R U . . .
H9B_1 H 0.372402 0.329056 0.113106 0.049 Uiso 1 1 calc R U . . .
H9C_1 H 0.321790 0.195032 0.095115 0.049 Uiso 1 1 calc R U . . .
C10_1 C 0.4602(3) 0.0130(5) 0.1789(3) 0.0361(13) Uani 1 1 d . . . . .
H10A_1 H 0.397430 -0.021824 0.158993 0.054 Uiso 1 1 calc R U . . .
H10B_1 H 0.494103 -0.030891 0.223165 0.054 Uiso 1 1 calc R U . . .
H10C_1 H 0.492825 0.001701 0.144969 0.054 Uiso 1 1 calc R U . . .
C4_1 C 0.2755(3) 0.2758(4) 0.3311(2) 0.0262(10) Uani 1 1 d . . . . .
H4A_1 H 0.220662 0.234798 0.297634 0.039 Uiso 1 1 calc R U . . .
H4B_1 H 0.256199 0.349744 0.351834 0.039 Uiso 1 1 calc R U . . .
H4C_1 H 0.307818 0.216290 0.368813 0.039 Uiso 1 1 calc R U . . .
P4_1 P 0.69353(7) 0.45093(10) 0.28694(6) 0.0187(2) Uani 1 1 d . . . . .
C1_2 C 0.6108(3) 0.2105(4) 0.4015(2) 0.0191(9) Uani 1 1 d . . . . .
H1_2 H 0.664344 0.260479 0.433077 0.023 Uiso 1 1 calc R U . . .
C2_2 C 0.5533(3) 0.1762(4) 0.4490(2) 0.0206(9) Uani 1 1 d . . . . .
H2A_2 H 0.529305 0.254531 0.463314 0.025 Uiso 1 1 calc R U . . .
H2AB_2 H 0.499446 0.124293 0.421366 0.025 Uiso 1 1 calc R U . . .
C3_2 C 0.6107(3) 0.1036(4) 0.5154(2) 0.0230(9) Uani 1 1 d . . . . .
H3A_2 H 0.659531 0.159754 0.546134 0.028 Uiso 1 1 calc R U . . .
H3AB_2 H 0.569964 0.078468 0.542222 0.028 Uiso 1 1 calc R U . . .
C4_2 C 0.6559(3) -0.0134(4) 0.4980(2) 0.0245(10) Uani 1 1 d . . . . .
H4A_2 H 0.607260 -0.075457 0.473508 0.029 Uiso 1 1 calc R U . . .
H4AB_2 H 0.696906 -0.052301 0.542470 0.029 Uiso 1 1 calc R U . . .
C5_2 C 0.7131(3) 0.0187(4) 0.4503(2) 0.0267(10) Uani 1 1 d . . . . .
H5A_2 H 0.767347 0.070530 0.477378 0.032 Uiso 1 1 calc R U . . .
H5AB_2 H 0.736412 -0.060146 0.435990 0.032 Uiso 1 1 calc R U . . .
C6_2 C 0.6549(3) 0.0906(4) 0.3843(2) 0.0264(10) Uani 1 1 d . . . . .
H6A_2 H 0.605179 0.034590 0.354505 0.032 Uiso 1 1 calc R U . . .
H6AB_2 H 0.694739 0.113899 0.356359 0.032 Uiso 1 1 calc R U . . .
C1_3 C 0.4675(4) 0.5967(5) 0.0591(3) 0.0367(12) Uani 1 1 d . . . . .
H1A_3 H 0.495055 0.513811 0.077384 0.044 Uiso 1 1 calc R U . . .
H1AB_3 H 0.422988 0.584029 0.010506 0.044 Uiso 1 1 calc R U . . .
Cl1_3 Cl 0.40763(10) 0.65554(16) 0.11374(8) 0.0528(4) Uani 1 1 d . . . . .
Cl2_3 Cl 0.55585(10) 0.70016(16) 0.05604(7) 0.0505(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1_1 C4_1 1.815(4) . ?
P1_1 C3_1 1.818(4) . ?
P1_1 C1_1 1.835(4) . ?
P1_1 Pt1_1 2.2708(11) . ?
Br1_1 Pt1_1 2.6278(5) . ?
Pt1_1 B1_1 2.014(5) . ?
Pt1_1 P3_1 2.2744(12) . ?
C1_1 P2_1 1.826(4) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
B1_1 C1_2 1.591(6) . ?
B1_1 Pt2_1 2.003(5) . ?
P2_1 C10_1 1.812(5) . ?
P2_1 C9_1 1.816(5) . ?
P2_1 Pt2_1 2.2788(11) . ?
Br2_1 Pt2_1 2.6528(4) . ?
Pt2_1 P4_1 2.2818(11) . ?
C2_1 P3_1 1.832(4) . ?
C2_1 P4_1 1.836(4) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
P3_1 C6_1 1.805(5) . ?
P3_1 C5_1 1.821(5) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 P4_1 1.804(4) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 P4_1 1.811(4) . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C1_2 C6_2 1.534(6) . ?
C1_2 C2_2 1.545(5) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.531(6) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.519(6) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 C5_2 1.540(6) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 0.9900 . ?
C5_2 C6_2 1.525(6) . ?
C5_2 H5A_2 0.9900 . ?
C5_2 H5AB_2 0.9900 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6AB_2 0.9900 . ?
C1_3 Cl2_3 1.760(5) . ?
C1_3 Cl1_3 1.767(5) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1AB_3 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4_1 P1_1 C3_1 102.7(2) . . ?
C4_1 P1_1 C1_1 101.8(2) . . ?
C3_1 P1_1 C1_1 105.3(2) . . ?
C4_1 P1_1 Pt1_1 117.60(16) . . ?
C3_1 P1_1 Pt1_1 110.89(15) . . ?
C1_1 P1_1 Pt1_1 116.93(14) . . ?
B1_1 Pt1_1 P1_1 89.30(14) . . ?
B1_1 Pt1_1 P3_1 89.43(14) . . ?
P1_1 Pt1_1 P3_1 171.30(4) . . ?
B1_1 Pt1_1 Br1_1 175.78(15) . . ?
P1_1 Pt1_1 Br1_1 90.36(3) . . ?
P3_1 Pt1_1 Br1_1 91.53(3) . . ?
P2_1 C1_1 P1_1 116.8(2) . . ?
P2_1 C1_1 H1A_1 108.1 . . ?
P1_1 C1_1 H1A_1 108.1 . . ?
P2_1 C1_1 H1AB_1 108.1 . . ?
P1_1 C1_1 H1AB_1 108.1 . . ?
H1A_1 C1_1 H1AB_1 107.3 . . ?
C1_2 B1_1 Pt2_1 123.9(3) . . ?
C1_2 B1_1 Pt1_1 121.3(3) . . ?
Pt2_1 B1_1 Pt1_1 114.6(2) . . ?
C10_1 P2_1 C9_1 101.6(3) . . ?
C10_1 P2_1 C1_1 100.1(2) . . ?
C9_1 P2_1 C1_1 104.6(2) . . ?
C10_1 P2_1 Pt2_1 121.01(16) . . ?
C9_1 P2_1 Pt2_1 111.80(17) . . ?
C1_1 P2_1 Pt2_1 115.48(14) . . ?
B1_1 Pt2_1 P2_1 89.70(14) . . ?
B1_1 Pt2_1 P4_1 88.45(14) . . ?
P2_1 Pt2_1 P4_1 167.61(4) . . ?
B1_1 Pt2_1 Br2_1 176.42(14) . . ?
P2_1 Pt2_1 Br2_1 93.06(3) . . ?
P4_1 Pt2_1 Br2_1 89.33(3) . . ?
P3_1 C2_1 P4_1 115.7(2) . . ?
P3_1 C2_1 H2A_1 108.4 . . ?
P4_1 C2_1 H2A_1 108.4 . . ?
P3_1 C2_1 H2AB_1 108.4 . . ?
P4_1 C2_1 H2AB_1 108.4 . . ?
H2A_1 C2_1 H2AB_1 107.4 . . ?
C6_1 P3_1 C5_1 103.1(3) . . ?
C6_1 P3_1 C2_1 102.4(2) . . ?
C5_1 P3_1 C2_1 104.4(2) . . ?
C6_1 P3_1 Pt1_1 117.20(18) . . ?
C5_1 P3_1 Pt1_1 112.17(18) . . ?
C2_1 P3_1 Pt1_1 115.88(14) . . ?
P1_1 C3_1 H3A_1 109.5 . . ?
P1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
P1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
P3_1 C5_1 H5A_1 109.5 . . ?
P3_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
P3_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
P3_1 C6_1 H6A_1 109.5 . . ?
P3_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
P3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
P4_1 C7_1 H7A_1 109.5 . . ?
P4_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
P4_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
P4_1 C8_1 H8A_1 109.5 . . ?
P4_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
P4_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
P2_1 C9_1 H9A_1 109.5 . . ?
P2_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
P2_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
P2_1 C10_1 H10A_1 109.5 . . ?
P2_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
P2_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
P1_1 C4_1 H4A_1 109.5 . . ?
P1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
P1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C7_1 P4_1 C8_1 101.0(2) . . ?
C7_1 P4_1 C2_1 104.6(2) . . ?
C8_1 P4_1 C2_1 101.4(2) . . ?
C7_1 P4_1 Pt2_1 109.64(16) . . ?
C8_1 P4_1 Pt2_1 119.70(16) . . ?
C2_1 P4_1 Pt2_1 118.24(14) . . ?
C6_2 C1_2 C2_2 109.4(3) . . ?
C6_2 C1_2 B1_1 116.4(4) . . ?
C2_2 C1_2 B1_1 115.8(3) . . ?
C6_2 C1_2 H1_2 104.6 . . ?
C2_2 C1_2 H1_2 104.6 . . ?
B1_1 C1_2 H1_2 104.6 . . ?
C3_2 C2_2 C1_2 112.1(3) . . ?
C3_2 C2_2 H2A_2 109.2 . . ?
C1_2 C2_2 H2A_2 109.2 . . ?
C3_2 C2_2 H2AB_2 109.2 . . ?
C1_2 C2_2 H2AB_2 109.2 . . ?
H2A_2 C2_2 H2AB_2 107.9 . . ?
C4_2 C3_2 C2_2 112.5(4) . . ?
C4_2 C3_2 H3A_2 109.1 . . ?
C2_2 C3_2 H3A_2 109.1 . . ?
C4_2 C3_2 H3AB_2 109.1 . . ?
C2_2 C3_2 H3AB_2 109.1 . . ?
H3A_2 C3_2 H3AB_2 107.8 . . ?
C3_2 C4_2 C5_2 111.3(4) . . ?
C3_2 C4_2 H4A_2 109.4 . . ?
C5_2 C4_2 H4A_2 109.4 . . ?
C3_2 C4_2 H4AB_2 109.4 . . ?
C5_2 C4_2 H4AB_2 109.4 . . ?
H4A_2 C4_2 H4AB_2 108.0 . . ?
C6_2 C5_2 C4_2 111.2(4) . . ?
C6_2 C5_2 H5A_2 109.4 . . ?
C4_2 C5_2 H5A_2 109.4 . . ?
C6_2 C5_2 H5AB_2 109.4 . . ?
C4_2 C5_2 H5AB_2 109.4 . . ?
H5A_2 C5_2 H5AB_2 108.0 . . ?
C5_2 C6_2 C1_2 112.9(4) . . ?
C5_2 C6_2 H6A_2 109.0 . . ?
C1_2 C6_2 H6A_2 109.0 . . ?
C5_2 C6_2 H6AB_2 109.0 . . ?
C1_2 C6_2 H6AB_2 109.0 . . ?
H6A_2 C6_2 H6AB_2 107.8 . . ?
Cl2_3 C1_3 Cl1_3 111.7(3) . . ?
Cl2_3 C1_3 H1A_3 109.3 . . ?
Cl1_3 C1_3 H1A_3 109.3 . . ?
Cl2_3 C1_3 H1AB_3 109.3 . . ?
Cl1_3 C1_3 H1AB_3 109.3 . . ?
H1A_3 C1_3 H1AB_3 107.9 . . ?

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
C4_1 P1_1 C1_1 P2_1 -179.5(2) . . . . ?
C3_1 P1_1 C1_1 P2_1 73.7(3) . . . . ?
Pt1_1 P1_1 C1_1 P2_1 -49.9(3) . . . . ?
P1_1 C1_1 P2_1 C10_1 175.9(3) . . . . ?
P1_1 C1_1 P2_1 C9_1 -79.1(3) . . . . ?
P1_1 C1_1 P2_1 Pt2_1 44.3(3) . . . . ?
P4_1 C2_1 P3_1 C6_1 170.1(3) . . . . ?
P4_1 C2_1 P3_1 C5_1 -82.7(3) . . . . ?
P4_1 C2_1 P3_1 Pt1_1 41.3(3) . . . . ?
P3_1 C2_1 P4_1 C7_1 71.2(3) . . . . ?
P3_1 C2_1 P4_1 C8_1 176.0(3) . . . . ?
P3_1 C2_1 P4_1 Pt2_1 -51.0(3) . . . . ?
Pt2_1 B1_1 C1_2 C6_2 -18.1(5) . . . . ?
Pt1_1 B1_1 C1_2 C6_2 167.2(3) . . . . ?
Pt2_1 B1_1 C1_2 C2_2 -148.8(3) . . . . ?
Pt1_1 B1_1 C1_2 C2_2 36.5(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 54.2(5) . . . . ?
B1_1 C1_2 C2_2 C3_2 -172.0(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -54.8(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 53.6(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 -53.5(5) . . . . ?
C4_2 C5_2 C6_2 C1_2 55.5(5) . . . . ?
C2_2 C1_2 C6_2 C5_2 -55.2(5) . . . . ?
B1_1 C1_2 C6_2 C5_2 171.2(4) . . . . ?

_refine_diff_density_max         1.302
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.112


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,slowly decomposes in solution'
####################################################################### 
# 
# 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_done
_database_code_depnum_ccdc_archive 'CCDC 2042874'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H98 P14 Pt4, 0.5(C6 H14)'
_chemical_formula_sum            'C38 H105 P14 Pt4'
_chemical_formula_weight         1776.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7921(6)
_cell_length_b                   18.6172(12)
_cell_length_c                   35.799(2)
_cell_angle_alpha                86.460(2)
_cell_angle_beta                 82.591(2)
_cell_angle_gamma                83.964(2)
_cell_volume                     6428.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9473
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.79


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
glass fiber and transferred to stream of cold nitrogen.
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             3420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    9.050
_shelx_estimated_absorpt_T_min   0.150
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2773
_exptl_absorpt_correction_T_max  0.5183
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART-APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex1)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            113348
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25280
_reflns_number_gt                22344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains two Pt4 molecules and one hexane molecule disordered over 2 positions
in a 58:42 ratio (RESI HEX). ADPs within RESI HEX were restrained using SIMU and ISOR, 
1,2-distances were restrained with DFIX 1.53 0.005 and 1,3-distances with
DFIX_ 2.54 0.005 to fit the known geometry of hexane 



;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+20.2844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25280
_refine_ls_number_parameters     1124
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0474
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1_1 Pt 0.10260(2) 0.91015(2) 0.36225(2) 0.01189(4) Uani 1 1 d . . . . .
Pt2_1 Pt 0.07663(2) 0.74970(2) 0.40036(2) 0.00952(4) Uani 1 1 d . . . . .
Pt3_1 Pt 0.12637(2) 0.38862(2) 0.35281(2) 0.00949(4) Uani 1 1 d . . . . .
Pt4_1 Pt 0.26874(2) 0.28009(2) 0.29149(2) 0.01174(4) Uani 1 1 d . . . . .
P1_1 P 0.28838(11) 0.88188(7) 0.32041(3) 0.0158(2) Uani 1 1 d . . . . .
P2_1 P 0.30292(11) 0.74726(6) 0.37371(3) 0.0142(2) Uani 1 1 d . . . . .
P3_1 P 0.13026(12) 0.96170(6) 0.41504(3) 0.0156(2) Uani 1 1 d . . . . .
P4_1 P 0.02337(12) 0.82202(7) 0.45068(3) 0.0154(2) Uani 1 1 d . . . . .
P5_1 P -0.10525(12) 0.92607(7) 0.34170(3) 0.0174(3) Uani 1 1 d . . . . .
P6_1 P -0.08129(11) 0.76338(6) 0.35789(3) 0.0111(2) Uani 1 1 d . . . . .
P7_1 P 0.05251(11) 0.63463(6) 0.42621(3) 0.0117(2) Uani 1 1 d . . . . .
P8_1 P 0.02605(11) 0.46581(6) 0.39852(3) 0.0119(2) Uani 1 1 d . . . . .
P9_1 P 0.35903(11) 0.39444(6) 0.35451(3) 0.0128(2) Uani 1 1 d . . . . .
P10_1 P 0.47311(11) 0.25903(7) 0.31359(3) 0.0176(3) Uani 1 1 d . . . . .
P11_1 P 0.04332(11) 0.43615(6) 0.29850(3) 0.0109(2) Uani 1 1 d . . . . .
P12_1 P 0.24851(11) 0.35565(6) 0.24124(3) 0.0117(2) Uani 1 1 d . . . . .
P13_1 P 0.04570(11) 0.27986(6) 0.37392(3) 0.0134(2) Uani 1 1 d . . . . .
P14_1 P 0.12346(12) 0.19399(6) 0.30301(3) 0.0151(2) Uani 1 1 d . . . . .
C1_1 C 0.4479(5) 0.9247(3) 0.32175(14) 0.0260(12) Uani 1 1 d . . . . .
H1A_1 H 0.519672 0.904913 0.302411 0.039 Uiso 1 1 calc R U . . .
H1B_1 H 0.479211 0.915014 0.346661 0.039 Uiso 1 1 calc R U . . .
H1C_1 H 0.430100 0.977003 0.316911 0.039 Uiso 1 1 calc R U . . .
C2_1 C 0.2830(5) 0.8922(3) 0.26934(13) 0.0297(12) Uani 1 1 d . . . . .
H2A_1 H 0.369666 0.869992 0.256202 0.045 Uiso 1 1 calc R U . . .
H2B_1 H 0.271226 0.943773 0.261732 0.045 Uiso 1 1 calc R U . . .
H2C_1 H 0.205186 0.868502 0.262791 0.045 Uiso 1 1 calc R U . . .
C3_1 C 0.3491(5) 0.7855(3) 0.32575(12) 0.0204(10) Uani 1 1 d . . . . .
H3A_1 H 0.450913 0.779199 0.319423 0.024 Uiso 1 1 calc R U . . .
H3AB_1 H 0.308364 0.758400 0.307680 0.024 Uiso 1 1 calc R U . . .
C4_1 C 0.3987(4) 0.6576(3) 0.36729(14) 0.0234(11) Uani 1 1 d . . . . .
H4A_1 H 0.493347 0.663235 0.355620 0.035 Uiso 1 1 calc R U . . .
H4B_1 H 0.352425 0.630187 0.350964 0.035 Uiso 1 1 calc R U . . .
H4C_1 H 0.401251 0.631533 0.391868 0.035 Uiso 1 1 calc R U . . .
C5_1 C 0.4238(5) 0.7872(3) 0.39966(15) 0.0269(12) Uani 1 1 d . . . . .
H5A_1 H 0.516352 0.782790 0.385371 0.040 Uiso 1 1 calc R U . . .
H5B_1 H 0.426778 0.761749 0.424372 0.040 Uiso 1 1 calc R U . . .
H5C_1 H 0.392642 0.838417 0.403081 0.040 Uiso 1 1 calc R U . . .
C6_1 C 0.2862(5) 1.0055(3) 0.42017(13) 0.0261(11) Uani 1 1 d . . . . .
H6A_1 H 0.279476 1.022591 0.445759 0.039 Uiso 1 1 calc R U . . .
H6B_1 H 0.294139 1.046656 0.401846 0.039 Uiso 1 1 calc R U . . .
H6C_1 H 0.368072 0.970647 0.415646 0.039 Uiso 1 1 calc R U . . .
C7_1 C 0.0004(5) 1.0338(3) 0.43324(14) 0.0284(12) Uani 1 1 d . . . . .
H7A_1 H 0.027329 1.051295 0.456231 0.043 Uiso 1 1 calc R U . . .
H7B_1 H -0.089931 1.014749 0.438993 0.043 Uiso 1 1 calc R U . . .
H7C_1 H -0.005444 1.073769 0.414197 0.043 Uiso 1 1 calc R U . . .
C8_1 C 0.1284(5) 0.8967(2) 0.45570(12) 0.0191(10) Uani 1 1 d . . . . .
H8A_1 H 0.090688 0.922127 0.478864 0.023 Uiso 1 1 calc R U . . .
H8AB_1 H 0.224487 0.876627 0.458484 0.023 Uiso 1 1 calc R U . . .
C9_1 C -0.1537(5) 0.8674(3) 0.45881(13) 0.0262(11) Uani 1 1 d . . . . .
H9A_1 H -0.162996 0.895805 0.481306 0.039 Uiso 1 1 calc R U . . .
H9B_1 H -0.220236 0.831001 0.462530 0.039 Uiso 1 1 calc R U . . .
H9C_1 H -0.172067 0.899504 0.436903 0.039 Uiso 1 1 calc R U . . .
C10_1 C 0.0320(6) 0.7793(3) 0.49836(12) 0.0270(12) Uani 1 1 d . . . . .
H10A_1 H 0.007861 0.816079 0.517154 0.041 Uiso 1 1 calc R U . . .
H10B_1 H 0.125966 0.756643 0.500253 0.041 Uiso 1 1 calc R U . . .
H10C_1 H -0.033417 0.742346 0.502973 0.041 Uiso 1 1 calc R U . . .
C11_1 C -0.2342(5) 0.9995(3) 0.35899(16) 0.0306(12) Uani 1 1 d . . . . .
H11A_1 H -0.319862 0.997156 0.347862 0.046 Uiso 1 1 calc R U . . .
H11B_1 H -0.198189 1.046208 0.351787 0.046 Uiso 1 1 calc R U . . .
H11C_1 H -0.253178 0.994224 0.386522 0.046 Uiso 1 1 calc R U . . .
C12_1 C -0.1194(5) 0.9407(3) 0.29112(13) 0.0297(12) Uani 1 1 d . . . . .
H12A_1 H -0.216921 0.943270 0.287037 0.045 Uiso 1 1 calc R U . . .
H12B_1 H -0.067036 0.900612 0.277460 0.045 Uiso 1 1 calc R U . . .
H12C_1 H -0.081934 0.986203 0.281842 0.045 Uiso 1 1 calc R U . . .
C13_1 C -0.2008(4) 0.8459(2) 0.35389(13) 0.0179(10) Uani 1 1 d . . . . .
H13A_1 H -0.260779 0.852674 0.378128 0.021 Uiso 1 1 calc R U . . .
H13B_1 H -0.260894 0.840641 0.334204 0.021 Uiso 1 1 calc R U . . .
C14_1 C -0.2124(4) 0.6982(3) 0.36273(12) 0.0171(10) Uani 1 1 d . . . . .
H14A_1 H -0.271207 0.708119 0.342468 0.026 Uiso 1 1 calc R U . . .
H14B_1 H -0.269522 0.702863 0.387197 0.026 Uiso 1 1 calc R U . . .
H14C_1 H -0.166250 0.648980 0.361091 0.026 Uiso 1 1 calc R U . . .
C15_1 C -0.0145(5) 0.7512(3) 0.30845(12) 0.0198(10) Uani 1 1 d . . . . .
H15A_1 H -0.091332 0.758132 0.293121 0.030 Uiso 1 1 calc R U . . .
H15B_1 H 0.032019 0.702242 0.305664 0.030 Uiso 1 1 calc R U . . .
H15C_1 H 0.051520 0.786657 0.300015 0.030 Uiso 1 1 calc R U . . .
C16_1 C -0.1136(4) 0.6232(3) 0.45501(12) 0.0184(10) Uani 1 1 d . . . . .
H16A_1 H -0.110684 0.574486 0.467155 0.028 Uiso 1 1 calc R U . . .
H16B_1 H -0.188008 0.629759 0.438892 0.028 Uiso 1 1 calc R U . . .
H16C_1 H -0.130689 0.659140 0.474365 0.028 Uiso 1 1 calc R U . . .
C17_1 C 0.1732(5) 0.6004(3) 0.46005(12) 0.0189(10) Uani 1 1 d . . . . .
H17A_1 H 0.147486 0.553684 0.471439 0.028 Uiso 1 1 calc R U . . .
H17B_1 H 0.168866 0.634932 0.479833 0.028 Uiso 1 1 calc R U . . .
H17C_1 H 0.267556 0.594198 0.446905 0.028 Uiso 1 1 calc R U . . .
C18_1 C 0.0749(4) 0.5602(2) 0.39280(11) 0.0112(9) Uani 1 1 d . . . . .
H18A_1 H 0.030378 0.581311 0.370791 0.013 Uiso 1 1 calc R U . . .
H18B_1 H 0.175443 0.554728 0.384089 0.013 Uiso 1 1 calc R U . . .
C19_1 C -0.1640(4) 0.4798(3) 0.40460(12) 0.0182(10) Uani 1 1 d . . . . .
H19A_1 H -0.195966 0.507647 0.426981 0.027 Uiso 1 1 calc R U . . .
H19B_1 H -0.201939 0.432876 0.407749 0.027 Uiso 1 1 calc R U . . .
H19C_1 H -0.195485 0.506486 0.382303 0.027 Uiso 1 1 calc R U . . .
C20_1 C 0.0562(5) 0.4360(3) 0.44691(11) 0.0197(10) Uani 1 1 d . . . . .
H20A_1 H 0.002047 0.469255 0.464644 0.030 Uiso 1 1 calc R U . . .
H20B_1 H 0.154799 0.435707 0.449373 0.030 Uiso 1 1 calc R U . . .
H20C_1 H 0.027912 0.387155 0.452517 0.030 Uiso 1 1 calc R U . . .
C21_1 C 0.4512(4) 0.4509(3) 0.31774(12) 0.0204(10) Uani 1 1 d . . . . .
H21A_1 H 0.548305 0.449475 0.321993 0.031 Uiso 1 1 calc R U . . .
H21B_1 H 0.408344 0.500893 0.318659 0.031 Uiso 1 1 calc R U . . .
H21C_1 H 0.445958 0.432542 0.292943 0.031 Uiso 1 1 calc R U . . .
C22_1 C 0.4109(5) 0.4340(3) 0.39596(12) 0.0232(11) Uani 1 1 d . . . . .
H22A_1 H 0.509992 0.440078 0.391573 0.035 Uiso 1 1 calc R U . . .
H22B_1 H 0.392175 0.401700 0.418298 0.035 Uiso 1 1 calc R U . . .
H22C_1 H 0.358119 0.481153 0.400004 0.035 Uiso 1 1 calc R U . . .
C23_1 C 0.4801(4) 0.3115(2) 0.35494(12) 0.0173(10) Uani 1 1 d . . . . .
H23A_1 H 0.575428 0.324689 0.355006 0.021 Uiso 1 1 calc R U . . .
H23B_1 H 0.455963 0.281563 0.378210 0.021 Uiso 1 1 calc R U . . .
C24_1 C 0.6294(5) 0.2812(3) 0.28309(14) 0.0289(12) Uani 1 1 d . . . . .
H24A_1 H 0.709523 0.271532 0.297095 0.043 Uiso 1 1 calc R U . . .
H24B_1 H 0.619272 0.332438 0.274835 0.043 Uiso 1 1 calc R U . . .
H24C_1 H 0.642987 0.251451 0.261010 0.043 Uiso 1 1 calc R U . . .
C25_1 C 0.5417(5) 0.1684(3) 0.33058(15) 0.0331(13) Uani 1 1 d . . . . .
H25A_1 H 0.632426 0.171205 0.338898 0.050 Uiso 1 1 calc R U . . .
H25B_1 H 0.551131 0.134973 0.310111 0.050 Uiso 1 1 calc R U . . .
H25C_1 H 0.477932 0.150994 0.351769 0.050 Uiso 1 1 calc R U . . .
C26_1 C -0.0397(5) 0.5294(2) 0.29837(12) 0.0185(10) Uani 1 1 d . . . . .
H26A_1 H -0.071679 0.542456 0.273790 0.028 Uiso 1 1 calc R U . . .
H26B_1 H 0.027187 0.562402 0.303092 0.028 Uiso 1 1 calc R U . . .
H26C_1 H -0.118795 0.533097 0.318170 0.028 Uiso 1 1 calc R U . . .
C27_1 C -0.0976(4) 0.3929(3) 0.28289(12) 0.0184(10) Uani 1 1 d . . . . .
H27A_1 H -0.124355 0.417892 0.259655 0.028 Uiso 1 1 calc R U . . .
H27B_1 H -0.177218 0.395420 0.302538 0.028 Uiso 1 1 calc R U . . .
H27C_1 H -0.066496 0.342119 0.278114 0.028 Uiso 1 1 calc R U . . .
C28_1 C 0.1614(4) 0.4444(2) 0.25426(11) 0.0132(9) Uani 1 1 d . . . . .
H28A_1 H 0.108286 0.465329 0.233788 0.016 Uiso 1 1 calc R U . . .
H28B_1 H 0.231470 0.477433 0.257460 0.016 Uiso 1 1 calc R U . . .
C29_1 C 0.4026(4) 0.3827(3) 0.21073(12) 0.0178(10) Uani 1 1 d . . . . .
H29A_1 H 0.373720 0.414845 0.189861 0.027 Uiso 1 1 calc R U . . .
H29B_1 H 0.457592 0.339542 0.200620 0.027 Uiso 1 1 calc R U . . .
H29C_1 H 0.458527 0.408022 0.225464 0.027 Uiso 1 1 calc R U . . .
C30_1 C 0.1477(5) 0.3334(3) 0.20452(12) 0.0214(11) Uani 1 1 d . . . . .
H30A_1 H 0.152993 0.370706 0.184000 0.032 Uiso 1 1 calc R U . . .
H30B_1 H 0.050941 0.331046 0.215263 0.032 Uiso 1 1 calc R U . . .
H30C_1 H 0.185358 0.286426 0.194678 0.032 Uiso 1 1 calc R U . . .
C31_1 C -0.1121(5) 0.2809(3) 0.40831(12) 0.0210(10) Uani 1 1 d . . . . .
H31A_1 H -0.128939 0.231134 0.416768 0.032 Uiso 1 1 calc R U . . .
H31B_1 H -0.191306 0.303930 0.396382 0.032 Uiso 1 1 calc R U . . .
H31C_1 H -0.099937 0.308056 0.430028 0.032 Uiso 1 1 calc R U . . .
C32_1 C 0.1625(5) 0.2179(3) 0.40000(12) 0.0209(10) Uani 1 1 d . . . . .
H32A_1 H 0.115316 0.175663 0.409990 0.031 Uiso 1 1 calc R U . . .
H32B_1 H 0.188987 0.242861 0.420905 0.031 Uiso 1 1 calc R U . . .
H32C_1 H 0.245586 0.202291 0.383026 0.031 Uiso 1 1 calc R U . . .
C33_1 C -0.0117(4) 0.2182(2) 0.34199(12) 0.0171(10) Uani 1 1 d . . . . .
H33A_1 H -0.037524 0.173638 0.356527 0.020 Uiso 1 1 calc R U . . .
H33B_1 H -0.095001 0.241692 0.331531 0.020 Uiso 1 1 calc R U . . .
C34_1 C 0.0185(5) 0.1692(3) 0.26755(13) 0.0254(11) Uani 1 1 d . . . . .
H34A_1 H -0.042913 0.133299 0.278830 0.038 Uiso 1 1 calc R U . . .
H34B_1 H 0.079658 0.148719 0.246142 0.038 Uiso 1 1 calc R U . . .
H34C_1 H -0.036962 0.212355 0.258792 0.038 Uiso 1 1 calc R U . . .
C35_1 C 0.1912(5) 0.1025(3) 0.31762(14) 0.0279(12) Uani 1 1 d . . . . .
H35A_1 H 0.114324 0.072634 0.324434 0.042 Uiso 1 1 calc R U . . .
H35B_1 H 0.241263 0.104761 0.339468 0.042 Uiso 1 1 calc R U . . .
H35C_1 H 0.254315 0.081298 0.296796 0.042 Uiso 1 1 calc R U . . .
Pt1_2 Pt 0.49949(2) 0.72310(2) 0.18311(2) 0.01087(4) Uani 1 1 d . . . . .
Pt2_2 Pt 0.60790(2) 0.61812(2) 0.11849(2) 0.00968(4) Uani 1 1 d . . . . .
Pt3_2 Pt 0.72521(2) 0.25000(2) 0.08253(2) 0.01138(4) Uani 1 1 d . . . . .
Pt4_2 Pt 0.64035(2) 0.09185(2) 0.11119(2) 0.01230(4) Uani 1 1 d . . . . .
P1_2 P 0.31989(11) 0.66479(6) 0.20817(3) 0.0136(2) Uani 1 1 d . . . . .
P2_2 P 0.37847(11) 0.59802(6) 0.13195(3) 0.0125(2) Uani 1 1 d . . . . .
P3_2 P 0.68806(11) 0.71316(6) 0.21262(3) 0.0134(2) Uani 1 1 d . . . . .
P4_2 P 0.74740(11) 0.58293(6) 0.16454(3) 0.0119(2) Uani 1 1 d . . . . .
P5_2 P 0.45902(12) 0.82451(7) 0.14770(3) 0.0166(2) Uani 1 1 d . . . . .
P6_2 P 0.63924(12) 0.73057(6) 0.09015(3) 0.0147(2) Uani 1 1 d . . . . .
P7_2 P 0.69623(11) 0.54036(6) 0.07193(3) 0.0130(2) Uani 1 1 d . . . . .
P8_2 P 0.79076(11) 0.36173(6) 0.06047(3) 0.0141(2) Uani 1 1 d . . . . .
P9_2 P 0.85423(12) 0.17546(7) 0.03963(3) 0.0163(2) Uani 1 1 d . . . . .
P10_2 P 0.82593(12) 0.02954(7) 0.08165(3) 0.0163(2) Uani 1 1 d . . . . .
P11_2 P 0.78410(11) 0.23709(6) 0.14294(3) 0.0139(2) Uani 1 1 d . . . . .
P12_2 P 0.63069(12) 0.10637(7) 0.17320(3) 0.0175(3) Uani 1 1 d . . . . .
P13_2 P 0.49058(11) 0.25845(6) 0.08080(3) 0.0130(2) Uani 1 1 d . . . . .
P14_2 P 0.44220(11) 0.09964(7) 0.08602(3) 0.0155(2) Uani 1 1 d . . . . .
C1_2 C 0.1460(4) 0.7136(3) 0.21198(13) 0.0244(11) Uani 1 1 d . . . . .
H1A_2 H 0.078524 0.681611 0.224295 0.037 Uiso 1 1 calc R U . . .
H1B_2 H 0.122728 0.729052 0.186713 0.037 Uiso 1 1 calc R U . . .
H1C_2 H 0.144036 0.756066 0.226956 0.037 Uiso 1 1 calc R U . . .
C2_2 C 0.3114(5) 0.6240(3) 0.25638(12) 0.0211(10) Uani 1 1 d . . . . .
H2A_2 H 0.225444 0.600709 0.262458 0.032 Uiso 1 1 calc R U . . .
H2B_2 H 0.313316 0.661645 0.274190 0.032 Uiso 1 1 calc R U . . .
H2C_2 H 0.390775 0.587769 0.258184 0.032 Uiso 1 1 calc R U . . .
C3_2 C 0.2999(4) 0.5866(2) 0.18126(11) 0.0153(9) Uani 1 1 d . . . . .
H3A_2 H 0.200289 0.580835 0.181865 0.018 Uiso 1 1 calc R U . . .
H3AB_2 H 0.344453 0.542301 0.193092 0.018 Uiso 1 1 calc R U . . .
C4_2 C 0.2497(4) 0.6636(3) 0.11243(13) 0.0216(11) Uani 1 1 d . . . . .
H4A_2 H 0.157125 0.647932 0.119708 0.032 Uiso 1 1 calc R U . . .
H4B_2 H 0.269480 0.666673 0.084866 0.032 Uiso 1 1 calc R U . . .
H4C_2 H 0.253825 0.711160 0.122283 0.032 Uiso 1 1 calc R U . . .
C5_2 C 0.3256(5) 0.5159(3) 0.11394(12) 0.0205(10) Uani 1 1 d . . . . .
H5A_2 H 0.226866 0.512626 0.121998 0.031 Uiso 1 1 calc R U . . .
H5B_2 H 0.379282 0.473196 0.123929 0.031 Uiso 1 1 calc R U . . .
H5C_2 H 0.342668 0.518093 0.086334 0.031 Uiso 1 1 calc R U . . .
C6_2 C 0.6805(5) 0.6768(3) 0.26155(12) 0.0216(11) Uani 1 1 d . . . . .
H6A_2 H 0.773871 0.670718 0.269107 0.032 Uiso 1 1 calc R U . . .
H6B_2 H 0.642506 0.629876 0.263609 0.032 Uiso 1 1 calc R U . . .
H6C_2 H 0.621046 0.710390 0.278082 0.032 Uiso 1 1 calc R U . . .
C7_2 C 0.7827(5) 0.7919(3) 0.21687(13) 0.0215(11) Uani 1 1 d . . . . .
H7A_2 H 0.865260 0.776568 0.229248 0.032 Uiso 1 1 calc R U . . .
H7B_2 H 0.722814 0.827784 0.231918 0.032 Uiso 1 1 calc R U . . .
H7C_2 H 0.810359 0.813384 0.191697 0.032 Uiso 1 1 calc R U . . .
C8_2 C 0.8240(4) 0.6494(2) 0.18912(11) 0.0126(9) Uani 1 1 d . . . . .
H8A_2 H 0.886668 0.676364 0.170781 0.015 Uiso 1 1 calc R U . . .
H8AB_2 H 0.879348 0.624021 0.208098 0.015 Uiso 1 1 calc R U . . .
C9_2 C 0.6795(5) 0.5242(2) 0.20411(12) 0.0181(10) Uani 1 1 d . . . . .
H9A_2 H 0.749547 0.512861 0.221382 0.027 Uiso 1 1 calc R U . . .
H9B_2 H 0.656614 0.479344 0.194525 0.027 Uiso 1 1 calc R U . . .
H9C_2 H 0.596040 0.549068 0.217562 0.027 Uiso 1 1 calc R U . . .
C10_2 C 0.9108(4) 0.5269(3) 0.15033(13) 0.0199(10) Uani 1 1 d . . . . .
H10A_2 H 0.955599 0.510711 0.172750 0.030 Uiso 1 1 calc R U . . .
H10B_2 H 0.972489 0.555542 0.133099 0.030 Uiso 1 1 calc R U . . .
H10C_2 H 0.891097 0.484724 0.137598 0.030 Uiso 1 1 calc R U . . .
C11_2 C 0.2847(5) 0.8712(3) 0.14721(15) 0.0305(12) Uani 1 1 d . . . . .
H11A_2 H 0.287997 0.912606 0.128927 0.046 Uiso 1 1 calc R U . . .
H11B_2 H 0.250227 0.888277 0.172375 0.046 Uiso 1 1 calc R U . . .
H11C_2 H 0.222744 0.837777 0.140075 0.046 Uiso 1 1 calc R U . . .
C12_2 C 0.5525(5) 0.9020(3) 0.15383(14) 0.0268(11) Uani 1 1 d . . . . .
H12A_2 H 0.527478 0.941401 0.135799 0.040 Uiso 1 1 calc R U . . .
H12B_2 H 0.652279 0.887885 0.149410 0.040 Uiso 1 1 calc R U . . .
H12C_2 H 0.527789 0.918146 0.179579 0.040 Uiso 1 1 calc R U . . .
C13_2 C 0.5065(5) 0.8079(2) 0.09739(12) 0.0191(10) Uani 1 1 d . . . . .
H13A_2 H 0.541997 0.851734 0.084153 0.023 Uiso 1 1 calc R U . . .
H13B_2 H 0.423037 0.798280 0.086317 0.023 Uiso 1 1 calc R U . . .
C14_2 C 0.7968(5) 0.7697(3) 0.09847(13) 0.0228(11) Uani 1 1 d . . . . .
H14A_2 H 0.801660 0.816548 0.084495 0.034 Uiso 1 1 calc R U . . .
H14B_2 H 0.878252 0.737001 0.089866 0.034 Uiso 1 1 calc R U . . .
H14C_2 H 0.794409 0.776572 0.125480 0.034 Uiso 1 1 calc R U . . .
C15_2 C 0.6592(5) 0.7395(3) 0.03810(12) 0.0251(11) Uani 1 1 d . . . . .
H15A_2 H 0.681361 0.788579 0.029801 0.038 Uiso 1 1 calc R U . . .
H15B_2 H 0.572637 0.730395 0.029046 0.038 Uiso 1 1 calc R U . . .
H15C_2 H 0.734142 0.704415 0.027849 0.038 Uiso 1 1 calc R U . . .
C16_2 C 0.6025(5) 0.5469(3) 0.03048(12) 0.0213(10) Uani 1 1 d . . . . .
H16A_2 H 0.663078 0.526263 0.009030 0.032 Uiso 1 1 calc R U . . .
H16B_2 H 0.573704 0.597825 0.024300 0.032 Uiso 1 1 calc R U . . .
H16C_2 H 0.520604 0.520191 0.035954 0.032 Uiso 1 1 calc R U . . .
C17_2 C 0.8712(5) 0.5539(3) 0.04895(12) 0.0214(11) Uani 1 1 d . . . . .
H17A_2 H 0.893511 0.523736 0.027091 0.032 Uiso 1 1 calc R U . . .
H17B_2 H 0.938282 0.540356 0.066881 0.032 Uiso 1 1 calc R U . . .
H17C_2 H 0.875224 0.604885 0.040642 0.032 Uiso 1 1 calc R U . . .
C18_2 C 0.7022(4) 0.4415(2) 0.08528(11) 0.0133(9) Uani 1 1 d . . . . .
H18A_2 H 0.735896 0.436998 0.110305 0.016 Uiso 1 1 calc R U . . .
H18B_2 H 0.603819 0.431787 0.089997 0.016 Uiso 1 1 calc R U . . .
C19_2 C 0.7738(5) 0.3854(3) 0.01054(12) 0.0227(11) Uani 1 1 d . . . . .
H19A_2 H 0.816896 0.430020 0.002878 0.034 Uiso 1 1 calc R U . . .
H19B_2 H 0.675583 0.392531 0.007060 0.034 Uiso 1 1 calc R U . . .
H19C_2 H 0.819923 0.346115 -0.004927 0.034 Uiso 1 1 calc R U . . .
C20_2 C 0.9749(4) 0.3738(3) 0.06191(13) 0.0223(11) Uani 1 1 d . . . . .
H20A_2 H 0.996876 0.419276 0.048292 0.034 Uiso 1 1 calc R U . . .
H20B_2 H 1.033090 0.333379 0.050004 0.034 Uiso 1 1 calc R U . . .
H20C_2 H 0.992261 0.375236 0.088191 0.034 Uiso 1 1 calc R U . . .
C21_2 C 0.7669(5) 0.1478(3) 0.00116(13) 0.0260(11) Uani 1 1 d . . . . .
H21A_2 H 0.831439 0.115441 -0.014876 0.039 Uiso 1 1 calc R U . . .
H21B_2 H 0.735769 0.190650 -0.013932 0.039 Uiso 1 1 calc R U . . .
H21C_2 H 0.686826 0.122409 0.011784 0.039 Uiso 1 1 calc R U . . .
C22_2 C 1.0058(5) 0.2097(3) 0.01062(14) 0.0299(12) Uani 1 1 d . . . . .
H22A_2 H 1.045552 0.174166 -0.007848 0.045 Uiso 1 1 calc R U . . .
H22B_2 H 1.075240 0.217824 0.026907 0.045 Uiso 1 1 calc R U . . .
H22C_2 H 0.976954 0.255374 -0.002609 0.045 Uiso 1 1 calc R U . . .
C23_2 C 0.9447(4) 0.0894(3) 0.05536(13) 0.0196(10) Uani 1 1 d . . . . .
H23A_2 H 0.994070 0.064687 0.033079 0.024 Uiso 1 1 calc R U . . .
H23B_2 H 1.014526 0.099453 0.071530 0.024 Uiso 1 1 calc R U . . .
C24_2 C 0.8025(5) -0.0314(3) 0.04522(13) 0.0257(11) Uani 1 1 d . . . . .
H24A_2 H 0.892238 -0.056309 0.035692 0.038 Uiso 1 1 calc R U . . .
H24B_2 H 0.762725 -0.003385 0.024447 0.038 Uiso 1 1 calc R U . . .
H24C_2 H 0.739878 -0.067139 0.056016 0.038 Uiso 1 1 calc R U . . .
C25_2 C 0.9470(5) -0.0308(3) 0.10720(14) 0.0280(12) Uani 1 1 d . . . . .
H25A_2 H 1.022511 -0.051697 0.089206 0.042 Uiso 1 1 calc R U . . .
H25B_2 H 0.898104 -0.069623 0.120842 0.042 Uiso 1 1 calc R U . . .
H25C_2 H 0.985131 -0.003154 0.125171 0.042 Uiso 1 1 calc R U . . .
C26_2 C 0.8039(5) 0.3208(3) 0.16575(12) 0.0203(10) Uani 1 1 d . . . . .
H26A_2 H 0.824912 0.308906 0.191573 0.030 Uiso 1 1 calc R U . . .
H26B_2 H 0.717639 0.352850 0.166345 0.030 Uiso 1 1 calc R U . . .
H26C_2 H 0.879525 0.345141 0.151463 0.030 Uiso 1 1 calc R U . . .
C27_2 C 0.9509(5) 0.1877(3) 0.14991(13) 0.0252(11) Uani 1 1 d . . . . .
H27A_2 H 0.963279 0.186181 0.176689 0.038 Uiso 1 1 calc R U . . .
H27B_2 H 1.025390 0.212097 0.135078 0.038 Uiso 1 1 calc R U . . .
H27C_2 H 0.953595 0.138242 0.141699 0.038 Uiso 1 1 calc R U . . .
C28_2 C 0.6710(5) 0.1971(3) 0.18213(12) 0.0188(10) Uani 1 1 d . . . . .
H28A_2 H 0.716762 0.194630 0.205338 0.023 Uiso 1 1 calc R U . . .
H28B_2 H 0.583564 0.228972 0.186574 0.023 Uiso 1 1 calc R U . . .
C29_2 C 0.7486(6) 0.0491(3) 0.20122(14) 0.0329(13) Uani 1 1 d . . . . .
H29A_2 H 0.733949 0.064017 0.227324 0.049 Uiso 1 1 calc R U . . .
H29B_2 H 0.844579 0.054248 0.190539 0.049 Uiso 1 1 calc R U . . .
H29C_2 H 0.730120 -0.001554 0.200721 0.049 Uiso 1 1 calc R U . . .
C30_2 C 0.4696(5) 0.1004(3) 0.20569(13) 0.0301(12) Uani 1 1 d . . . . .
H30A_2 H 0.485256 0.111824 0.231069 0.045 Uiso 1 1 calc R U . . .
H30B_2 H 0.441647 0.051301 0.206292 0.045 Uiso 1 1 calc R U . . .
H30C_2 H 0.396448 0.134947 0.196979 0.045 Uiso 1 1 calc R U . . .
C31_2 C 0.4174(5) 0.3361(3) 0.05296(13) 0.0227(11) Uani 1 1 d . . . . .
H31A_2 H 0.317902 0.333308 0.053115 0.034 Uiso 1 1 calc R U . . .
H31B_2 H 0.462979 0.335277 0.026937 0.034 Uiso 1 1 calc R U . . .
H31C_2 H 0.432191 0.381127 0.063985 0.034 Uiso 1 1 calc R U . . .
C32_2 C 0.3769(4) 0.2724(3) 0.12476(12) 0.0200(10) Uani 1 1 d . . . . .
H32A_2 H 0.280288 0.277119 0.119707 0.030 Uiso 1 1 calc R U . . .
H32B_2 H 0.396588 0.316538 0.135736 0.030 Uiso 1 1 calc R U . . .
H32C_2 H 0.392753 0.230953 0.142464 0.030 Uiso 1 1 calc R U . . .
C33_2 C 0.4086(5) 0.1873(3) 0.06066(12) 0.0190(10) Uani 1 1 d . . . . .
H33A_2 H 0.307577 0.200725 0.062286 0.023 Uiso 1 1 calc R U . . .
H33B_2 H 0.445493 0.183345 0.033712 0.023 Uiso 1 1 calc R U . . .
C34_2 C 0.2801(5) 0.0927(3) 0.11745(14) 0.0272(12) Uani 1 1 d . . . . .
H34A_2 H 0.202186 0.098209 0.102515 0.041 Uiso 1 1 calc R U . . .
H34B_2 H 0.268335 0.130822 0.135607 0.041 Uiso 1 1 calc R U . . .
H34C_2 H 0.283178 0.045292 0.131019 0.041 Uiso 1 1 calc R U . . .
C35_2 C 0.4118(5) 0.0374(3) 0.05043(14) 0.0253(11) Uani 1 1 d . . . . .
H35A_2 H 0.321432 0.051791 0.041823 0.038 Uiso 1 1 calc R U . . .
H35B_2 H 0.413375 -0.012023 0.061642 0.038 Uiso 1 1 calc R U . . .
H35C_2 H 0.484488 0.039344 0.028946 0.038 Uiso 1 1 calc R U . . .
C1_3 C 0.588(2) 0.0743(5) 0.4675(4) 0.073(3) Uani 0.584(9) 1 d D U P A 1
H1A_3 H 0.666368 0.045883 0.477466 0.109 Uiso 0.584(9) 1 calc R U P A 1
H1B_3 H 0.607788 0.081167 0.440089 0.109 Uiso 0.584(9) 1 calc R U P A 1
H1C_3 H 0.504730 0.048729 0.473766 0.109 Uiso 0.584(9) 1 calc R U P A 1
C2_3 C 0.5637(12) 0.1477(5) 0.4851(3) 0.068(3) Uani 0.584(9) 1 d D U P A 1
H2A_3 H 0.520741 0.141349 0.511512 0.082 Uiso 0.584(9) 1 calc R U P A 1
H2B_3 H 0.654325 0.166559 0.485572 0.082 Uiso 0.584(9) 1 calc R U P A 1
C3_3 C 0.4722(11) 0.2032(4) 0.4644(3) 0.064(3) Uani 0.584(9) 1 d D U P A 1
H3A_3 H 0.388084 0.181275 0.460012 0.077 Uiso 0.584(9) 1 calc R U P A 1
H3B_3 H 0.522300 0.215966 0.439421 0.077 Uiso 0.584(9) 1 calc R U P A 1
C4_3 C 0.4291(8) 0.2718(4) 0.4856(3) 0.056(3) Uani 0.584(9) 1 d D U P A 1
H4A_3 H 0.401176 0.258263 0.512421 0.067 Uiso 0.584(9) 1 calc R U P A 1
H4AB_3 H 0.347278 0.297672 0.475374 0.067 Uiso 0.584(9) 1 calc R U P A 1
C5_3 C 0.5422(9) 0.3230(4) 0.4831(3) 0.048(2) Uani 0.584(9) 1 d D U P A 1
H5A_3 H 0.575256 0.334115 0.456239 0.057 Uiso 0.584(9) 1 calc R U P A 1
H5AB_3 H 0.621403 0.298900 0.495180 0.057 Uiso 0.584(9) 1 calc R U P A 1
C6_3 C 0.4894(14) 0.3937(4) 0.5024(4) 0.048(3) Uani 0.584(9) 1 d D U P A 1
H6A_3 H 0.562877 0.426216 0.499214 0.072 Uiso 0.584(9) 1 calc R U P A 1
H6B_3 H 0.462524 0.383076 0.529364 0.072 Uiso 0.584(9) 1 calc R U P A 1
H6C_3 H 0.409049 0.416800 0.491034 0.072 Uiso 0.584(9) 1 calc R U P A 1
C1_31 C 0.595(3) 0.0755(7) 0.4580(6) 0.082(5) Uani 0.416(9) 1 d D U P A -1
H1A_31 H 0.586434 0.059477 0.484748 0.123 Uiso 0.416(9) 1 calc R U P A -1
H1B_31 H 0.692779 0.076214 0.448186 0.123 Uiso 0.416(9) 1 calc R U P A -1
H1C_31 H 0.552674 0.042033 0.443882 0.123 Uiso 0.416(9) 1 calc R U P A -1
C2_31 C 0.5206(19) 0.1514(6) 0.4537(4) 0.077(4) Uani 0.416(9) 1 d D U P A -1
H2A_31 H 0.551755 0.172881 0.428506 0.093 Uiso 0.416(9) 1 calc R U P A -1
H2B_31 H 0.419807 0.147825 0.455314 0.093 Uiso 0.416(9) 1 calc R U P A -1
C3_31 C 0.5472(19) 0.2010(6) 0.4837(4) 0.068(4) Uani 0.416(9) 1 d D U P A -1
H3A_31 H 0.505002 0.182670 0.508606 0.082 Uiso 0.416(9) 1 calc R U P A -1
H3B_31 H 0.648246 0.199100 0.484405 0.082 Uiso 0.416(9) 1 calc R U P A -1
C4_31 C 0.490(2) 0.2792(6) 0.4771(4) 0.068(4) Uani 0.416(9) 1 d D U P A -1
H4A_31 H 0.390627 0.280819 0.474154 0.081 Uiso 0.416(9) 1 calc R U P A -1
H4AB_31 H 0.538313 0.298987 0.453249 0.081 Uiso 0.416(9) 1 calc R U P A -1
C5_31 C 0.507(2) 0.3269(6) 0.5090(4) 0.071(4) Uani 0.416(9) 1 d D U P A -1
H5A_31 H 0.603677 0.319479 0.514533 0.085 Uiso 0.416(9) 1 calc R U P A -1
H5AB_31 H 0.446803 0.311699 0.531943 0.085 Uiso 0.416(9) 1 calc R U P A -1
C6_31 C 0.469(3) 0.4071(6) 0.4999(6) 0.073(4) Uani 0.416(9) 1 d D U P A -1
H6A_31 H 0.468660 0.434119 0.522607 0.109 Uiso 0.416(9) 1 calc R U P A -1
H6B_31 H 0.377677 0.414154 0.491362 0.109 Uiso 0.416(9) 1 calc R U P A -1
H6C_31 H 0.538149 0.424525 0.480008 0.109 Uiso 0.416(9) 1 calc R U P A -1


_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_1 P3_1 2.2308(11) . ?
Pt1_1 P5_1 2.2368(11) . ?
Pt1_1 P1_1 2.2413(11) . ?
Pt1_1 Pt2_1 3.2274(3) . ?
Pt2_1 P4_1 2.2890(11) . ?
Pt2_1 P6_1 2.2898(10) . ?
Pt2_1 P2_1 2.2937(11) . ?
Pt2_1 P7_1 2.3037(11) . ?
Pt3_1 P11_1 2.2952(10) . ?
Pt3_1 P8_1 2.2994(11) . ?
Pt3_1 P13_1 2.2998(11) . ?
Pt3_1 P9_1 2.3010(11) . ?
Pt3_1 Pt4_1 3.1641(3) . ?
Pt4_1 P12_1 2.2305(11) . ?
Pt4_1 P10_1 2.2337(11) . ?
Pt4_1 P14_1 2.2383(11) . ?
P1_1 C2_1 1.834(5) . ?
P1_1 C1_1 1.834(5) . ?
P1_1 C3_1 1.837(5) . ?
P2_1 C5_1 1.836(5) . ?
P2_1 C3_1 1.837(4) . ?
P2_1 C4_1 1.839(5) . ?
P3_1 C8_1 1.834(4) . ?
P3_1 C7_1 1.838(5) . ?
P3_1 C6_1 1.840(5) . ?
P4_1 C9_1 1.843(5) . ?
P4_1 C8_1 1.845(5) . ?
P4_1 C10_1 1.846(4) . ?
P5_1 C12_1 1.836(5) . ?
P5_1 C11_1 1.840(5) . ?
P5_1 C13_1 1.844(5) . ?
P6_1 C15_1 1.825(4) . ?
P6_1 C13_1 1.841(5) . ?
P6_1 C14_1 1.843(4) . ?
P7_1 C16_1 1.835(4) . ?
P7_1 C17_1 1.840(4) . ?
P7_1 C18_1 1.864(4) . ?
P8_1 C20_1 1.837(4) . ?
P8_1 C19_1 1.839(4) . ?
P8_1 C18_1 1.861(4) . ?
P9_1 C21_1 1.837(4) . ?
P9_1 C23_1 1.846(5) . ?
P9_1 C22_1 1.847(4) . ?
P10_1 C24_1 1.830(5) . ?
P10_1 C23_1 1.836(5) . ?
P10_1 C25_1 1.846(5) . ?
P11_1 C27_1 1.831(4) . ?
P11_1 C26_1 1.838(5) . ?
P11_1 C28_1 1.845(4) . ?
P12_1 C30_1 1.834(4) . ?
P12_1 C28_1 1.836(4) . ?
P12_1 C29_1 1.841(4) . ?
P13_1 C32_1 1.837(4) . ?
P13_1 C33_1 1.845(4) . ?
P13_1 C31_1 1.847(4) . ?
P14_1 C35_1 1.832(5) . ?
P14_1 C33_1 1.838(4) . ?
P14_1 C34_1 1.841(5) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9900 . ?
C13_1 H13B_1 0.9900 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?
C15_1 H15A_1 0.9800 . ?
C15_1 H15B_1 0.9800 . ?
C15_1 H15C_1 0.9800 . ?
C16_1 H16A_1 0.9800 . ?
C16_1 H16B_1 0.9800 . ?
C16_1 H16C_1 0.9800 . ?
C17_1 H17A_1 0.9800 . ?
C17_1 H17B_1 0.9800 . ?
C17_1 H17C_1 0.9800 . ?
C18_1 H18A_1 0.9900 . ?
C18_1 H18B_1 0.9900 . ?
C19_1 H19A_1 0.9800 . ?
C19_1 H19B_1 0.9800 . ?
C19_1 H19C_1 0.9800 . ?
C20_1 H20A_1 0.9800 . ?
C20_1 H20B_1 0.9800 . ?
C20_1 H20C_1 0.9800 . ?
C21_1 H21A_1 0.9800 . ?
C21_1 H21B_1 0.9800 . ?
C21_1 H21C_1 0.9800 . ?
C22_1 H22A_1 0.9800 . ?
C22_1 H22B_1 0.9800 . ?
C22_1 H22C_1 0.9800 . ?
C23_1 H23A_1 0.9900 . ?
C23_1 H23B_1 0.9900 . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C28_1 H28A_1 0.9900 . ?
C28_1 H28B_1 0.9900 . ?
C29_1 H29A_1 0.9800 . ?
C29_1 H29B_1 0.9800 . ?
C29_1 H29C_1 0.9800 . ?
C30_1 H30A_1 0.9800 . ?
C30_1 H30B_1 0.9800 . ?
C30_1 H30C_1 0.9800 . ?
C31_1 H31A_1 0.9800 . ?
C31_1 H31B_1 0.9800 . ?
C31_1 H31C_1 0.9800 . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 H33A_1 0.9900 . ?
C33_1 H33B_1 0.9900 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
Pt1_2 P1_2 2.2249(11) . ?
Pt1_2 P3_2 2.2286(11) . ?
Pt1_2 P5_2 2.2372(12) . ?
Pt1_2 Pt2_2 3.1285(3) . ?
Pt2_2 P4_2 2.2962(10) . ?
Pt2_2 P7_2 2.2989(11) . ?
Pt2_2 P2_2 2.3010(11) . ?
Pt2_2 P6_2 2.3019(11) . ?
Pt3_2 P13_2 2.2949(11) . ?
Pt3_2 P9_2 2.2967(12) . ?
Pt3_2 P11_2 2.3014(11) . ?
Pt3_2 P8_2 2.3042(12) . ?
Pt3_2 Pt4_2 3.2148(3) . ?
Pt4_2 P14_2 2.2301(11) . ?
Pt4_2 P10_2 2.2312(12) . ?
Pt4_2 P12_2 2.2416(11) . ?
P1_2 C3_2 1.834(5) . ?
P1_2 C1_2 1.836(5) . ?
P1_2 C2_2 1.838(4) . ?
P2_2 C4_2 1.834(5) . ?
P2_2 C3_2 1.841(4) . ?
P2_2 C5_2 1.843(5) . ?
P3_2 C6_2 1.834(4) . ?
P3_2 C7_2 1.839(5) . ?
P3_2 C8_2 1.842(4) . ?
P4_2 C9_2 1.834(4) . ?
P4_2 C8_2 1.835(4) . ?
P4_2 C10_2 1.847(4) . ?
P5_2 C12_2 1.825(5) . ?
P5_2 C11_2 1.834(5) . ?
P5_2 C13_2 1.838(4) . ?
P6_2 C14_2 1.839(5) . ?
P6_2 C13_2 1.843(5) . ?
P6_2 C15_2 1.847(4) . ?
P7_2 C16_2 1.834(4) . ?
P7_2 C17_2 1.838(4) . ?
P7_2 C18_2 1.869(4) . ?
P8_2 C19_2 1.838(4) . ?
P8_2 C20_2 1.848(4) . ?
P8_2 C18_2 1.855(4) . ?
P9_2 C21_2 1.838(5) . ?
P9_2 C23_2 1.841(5) . ?
P9_2 C22_2 1.846(5) . ?
P10_2 C23_2 1.828(5) . ?
P10_2 C24_2 1.832(5) . ?
P10_2 C25_2 1.838(5) . ?
P11_2 C27_2 1.827(4) . ?
P11_2 C26_2 1.842(5) . ?
P11_2 C28_2 1.842(4) . ?
P12_2 C28_2 1.830(5) . ?
P12_2 C29_2 1.840(5) . ?
P12_2 C30_2 1.844(5) . ?
P13_2 C32_2 1.822(4) . ?
P13_2 C31_2 1.841(4) . ?
P13_2 C33_2 1.846(5) . ?
P14_2 C34_2 1.835(5) . ?
P14_2 C33_2 1.838(5) . ?
P14_2 C35_2 1.846(5) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C13_2 H13A_2 0.9900 . ?
C13_2 H13B_2 0.9900 . ?
C14_2 H14A_2 0.9800 . ?
C14_2 H14B_2 0.9800 . ?
C14_2 H14C_2 0.9800 . ?
C15_2 H15A_2 0.9800 . ?
C15_2 H15B_2 0.9800 . ?
C15_2 H15C_2 0.9800 . ?
C16_2 H16A_2 0.9800 . ?
C16_2 H16B_2 0.9800 . ?
C16_2 H16C_2 0.9800 . ?
C17_2 H17A_2 0.9800 . ?
C17_2 H17B_2 0.9800 . ?
C17_2 H17C_2 0.9800 . ?
C18_2 H18A_2 0.9900 . ?
C18_2 H18B_2 0.9900 . ?
C19_2 H19A_2 0.9800 . ?
C19_2 H19B_2 0.9800 . ?
C19_2 H19C_2 0.9800 . ?
C20_2 H20A_2 0.9800 . ?
C20_2 H20B_2 0.9800 . ?
C20_2 H20C_2 0.9800 . ?
C21_2 H21A_2 0.9800 . ?
C21_2 H21B_2 0.9800 . ?
C21_2 H21C_2 0.9800 . ?
C22_2 H22A_2 0.9800 . ?
C22_2 H22B_2 0.9800 . ?
C22_2 H22C_2 0.9800 . ?
C23_2 H23A_2 0.9900 . ?
C23_2 H23B_2 0.9900 . ?
C24_2 H24A_2 0.9800 . ?
C24_2 H24B_2 0.9800 . ?
C24_2 H24C_2 0.9800 . ?
C25_2 H25A_2 0.9800 . ?
C25_2 H25B_2 0.9800 . ?
C25_2 H25C_2 0.9800 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C28_2 H28A_2 0.9900 . ?
C28_2 H28B_2 0.9900 . ?
C29_2 H29A_2 0.9800 . ?
C29_2 H29B_2 0.9800 . ?
C29_2 H29C_2 0.9800 . ?
C30_2 H30A_2 0.9800 . ?
C30_2 H30B_2 0.9800 . ?
C30_2 H30C_2 0.9800 . ?
C31_2 H31A_2 0.9800 . ?
C31_2 H31B_2 0.9800 . ?
C31_2 H31C_2 0.9800 . ?
C32_2 H32A_2 0.9800 . ?
C32_2 H32B_2 0.9800 . ?
C32_2 H32C_2 0.9800 . ?
C33_2 H33A_2 0.9900 . ?
C33_2 H33B_2 0.9900 . ?
C34_2 H34A_2 0.9800 . ?
C34_2 H34B_2 0.9800 . ?
C34_2 H34C_2 0.9800 . ?
C35_2 H35A_2 0.9800 . ?
C35_2 H35B_2 0.9800 . ?
C35_2 H35C_2 0.9800 . ?
C1_3 C2_3 1.522(5) . ?
C1_3 C2_31 1.591(16) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_31 0.987(13) . ?
C2_3 C2_31 1.245(17) . ?
C2_3 C3_3 1.518(5) . ?
C2_3 C1_31 1.685(15) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C3_31 1.068(14) . ?
C3_3 C2_31 1.097(14) . ?
C3_3 C4_3 1.519(5) . ?
C3_3 C4_31 1.547(12) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C4_31 0.66(2) . ?
C4_3 C5_3 1.526(5) . ?
C4_3 C3_31 1.658(14) . ?
C4_3 C5_31 1.664(16) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4AB_3 0.9900 . ?
C5_3 C5_31 0.952(16) . ?
C5_3 C4_31 1.052(15) . ?
C5_3 C6_3 1.535(5) . ?
C5_3 C6_31 1.759(17) . ?
C5_3 H5A_3 0.9900 . ?
C5_3 H5AB_3 0.9900 . ?
C6_3 C5_31 1.248(16) . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C1_31 C2_31 1.528(5) . ?
C1_31 H1A_31 0.9800 . ?
C1_31 H1B_31 0.9800 . ?
C1_31 H1C_31 0.9800 . ?
C2_31 C3_31 1.521(5) . ?
C2_31 H2A_31 0.9900 . ?
C2_31 H2B_31 0.9900 . ?
C3_31 C4_31 1.520(5) . ?
C3_31 H3A_31 0.9900 . ?
C3_31 H3B_31 0.9900 . ?
C4_31 C5_31 1.524(5) . ?
C4_31 H4A_31 0.9900 . ?
C4_31 H4AB_31 0.9900 . ?
C5_31 C6_31 1.524(5) . ?
C5_31 H5A_31 0.9900 . ?
C5_31 H5AB_31 0.9900 . ?
C6_31 H6A_31 0.9800 . ?
C6_31 H6B_31 0.9800 . ?
C6_31 H6C_31 0.9800 . ?

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
P3_1 Pt1_1 P5_1 118.55(4) . . ?
P3_1 Pt1_1 P1_1 119.13(4) . . ?
P5_1 Pt1_1 P1_1 118.22(4) . . ?
P3_1 Pt1_1 Pt2_1 95.98(3) . . ?
P5_1 Pt1_1 Pt2_1 97.27(3) . . ?
P1_1 Pt1_1 Pt2_1 97.07(3) . . ?
P4_1 Pt2_1 P6_1 114.55(4) . . ?
P4_1 Pt2_1 P2_1 113.87(4) . . ?
P6_1 Pt2_1 P2_1 114.47(4) . . ?
P4_1 Pt2_1 P7_1 104.14(4) . . ?
P6_1 Pt2_1 P7_1 102.79(4) . . ?
P2_1 Pt2_1 P7_1 105.25(4) . . ?
P4_1 Pt2_1 Pt1_1 76.91(3) . . ?
P6_1 Pt2_1 Pt1_1 75.24(3) . . ?
P2_1 Pt2_1 Pt1_1 75.68(3) . . ?
P7_1 Pt2_1 Pt1_1 178.03(3) . . ?
P11_1 Pt3_1 P8_1 104.64(4) . . ?
P11_1 Pt3_1 P13_1 113.63(4) . . ?
P8_1 Pt3_1 P13_1 103.19(4) . . ?
P11_1 Pt3_1 P9_1 115.34(4) . . ?
P8_1 Pt3_1 P9_1 102.67(4) . . ?
P13_1 Pt3_1 P9_1 115.21(4) . . ?
P11_1 Pt3_1 Pt4_1 76.85(3) . . ?
P8_1 Pt3_1 Pt4_1 178.50(3) . . ?
P13_1 Pt3_1 Pt4_1 76.15(3) . . ?
P9_1 Pt3_1 Pt4_1 76.50(3) . . ?
P12_1 Pt4_1 P10_1 119.31(4) . . ?
P12_1 Pt4_1 P14_1 118.19(4) . . ?
P10_1 Pt4_1 P14_1 117.37(4) . . ?
P12_1 Pt4_1 Pt3_1 96.87(3) . . ?
P10_1 Pt4_1 Pt3_1 97.26(3) . . ?
P14_1 Pt4_1 Pt3_1 98.61(3) . . ?
C2_1 P1_1 C1_1 97.6(2) . . ?
C2_1 P1_1 C3_1 101.0(2) . . ?
C1_1 P1_1 C3_1 101.9(2) . . ?
C2_1 P1_1 Pt1_1 122.43(17) . . ?
C1_1 P1_1 Pt1_1 119.92(18) . . ?
C3_1 P1_1 Pt1_1 110.67(14) . . ?
C5_1 P2_1 C3_1 101.2(2) . . ?
C5_1 P2_1 C4_1 98.7(2) . . ?
C3_1 P2_1 C4_1 97.4(2) . . ?
C5_1 P2_1 Pt2_1 117.48(17) . . ?
C3_1 P2_1 Pt2_1 121.27(15) . . ?
C4_1 P2_1 Pt2_1 116.73(15) . . ?
C8_1 P3_1 C7_1 101.3(2) . . ?
C8_1 P3_1 C6_1 100.2(2) . . ?
C7_1 P3_1 C6_1 98.1(2) . . ?
C8_1 P3_1 Pt1_1 112.13(15) . . ?
C7_1 P3_1 Pt1_1 119.08(17) . . ?
C6_1 P3_1 Pt1_1 122.51(16) . . ?
C9_1 P4_1 C8_1 101.6(2) . . ?
C9_1 P4_1 C10_1 98.0(2) . . ?
C8_1 P4_1 C10_1 97.1(2) . . ?
C9_1 P4_1 Pt2_1 117.83(17) . . ?
C8_1 P4_1 Pt2_1 120.22(15) . . ?
C10_1 P4_1 Pt2_1 117.83(17) . . ?
C12_1 P5_1 C11_1 98.3(2) . . ?
C12_1 P5_1 C13_1 101.7(2) . . ?
C11_1 P5_1 C13_1 101.7(2) . . ?
C12_1 P5_1 Pt1_1 120.37(17) . . ?
C11_1 P5_1 Pt1_1 120.58(17) . . ?
C13_1 P5_1 Pt1_1 111.06(14) . . ?
C15_1 P6_1 C13_1 100.9(2) . . ?
C15_1 P6_1 C14_1 98.3(2) . . ?
C13_1 P6_1 C14_1 97.1(2) . . ?
C15_1 P6_1 Pt2_1 116.97(15) . . ?
C13_1 P6_1 Pt2_1 122.24(15) . . ?
C14_1 P6_1 Pt2_1 116.92(14) . . ?
C16_1 P7_1 C17_1 100.4(2) . . ?
C16_1 P7_1 C18_1 104.5(2) . . ?
C17_1 P7_1 C18_1 101.7(2) . . ?
C16_1 P7_1 Pt2_1 115.10(15) . . ?
C17_1 P7_1 Pt2_1 116.11(16) . . ?
C18_1 P7_1 Pt2_1 116.83(13) . . ?
C20_1 P8_1 C19_1 100.0(2) . . ?
C20_1 P8_1 C18_1 104.7(2) . . ?
C19_1 P8_1 C18_1 102.2(2) . . ?
C20_1 P8_1 Pt3_1 115.07(16) . . ?
C19_1 P8_1 Pt3_1 116.36(15) . . ?
C18_1 P8_1 Pt3_1 116.29(13) . . ?
C21_1 P9_1 C23_1 101.3(2) . . ?
C21_1 P9_1 C22_1 98.0(2) . . ?
C23_1 P9_1 C22_1 97.0(2) . . ?
C21_1 P9_1 Pt3_1 117.72(15) . . ?
C23_1 P9_1 Pt3_1 120.99(15) . . ?
C22_1 P9_1 Pt3_1 117.51(15) . . ?
C24_1 P10_1 C23_1 101.9(2) . . ?
C24_1 P10_1 C25_1 97.1(2) . . ?
C23_1 P10_1 C25_1 100.7(2) . . ?
C24_1 P10_1 Pt4_1 118.99(17) . . ?
C23_1 P10_1 Pt4_1 111.90(14) . . ?
C25_1 P10_1 Pt4_1 122.78(17) . . ?
C27_1 P11_1 C26_1 97.8(2) . . ?
C27_1 P11_1 C28_1 101.6(2) . . ?
C26_1 P11_1 C28_1 98.02(19) . . ?
C27_1 P11_1 Pt3_1 116.98(15) . . ?
C26_1 P11_1 Pt3_1 117.96(15) . . ?
C28_1 P11_1 Pt3_1 120.35(14) . . ?
C30_1 P12_1 C28_1 101.2(2) . . ?
C30_1 P12_1 C29_1 98.7(2) . . ?
C28_1 P12_1 C29_1 100.8(2) . . ?
C30_1 P12_1 Pt4_1 119.81(16) . . ?
C28_1 P12_1 Pt4_1 112.04(13) . . ?
C29_1 P12_1 Pt4_1 120.98(15) . . ?
C32_1 P13_1 C33_1 101.6(2) . . ?
C32_1 P13_1 C31_1 99.2(2) . . ?
C33_1 P13_1 C31_1 95.5(2) . . ?
C32_1 P13_1 Pt3_1 115.73(16) . . ?
C33_1 P13_1 Pt3_1 122.35(14) . . ?
C31_1 P13_1 Pt3_1 118.27(16) . . ?
C35_1 P14_1 C33_1 102.9(2) . . ?
C35_1 P14_1 C34_1 98.0(2) . . ?
C33_1 P14_1 C34_1 101.0(2) . . ?
C35_1 P14_1 Pt4_1 119.00(17) . . ?
C33_1 P14_1 Pt4_1 110.46(15) . . ?
C34_1 P14_1 Pt4_1 122.48(16) . . ?
P1_1 C1_1 H1A_1 109.5 . . ?
P1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
P1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
P1_1 C2_1 H2A_1 109.5 . . ?
P1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
P1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
P1_1 C3_1 P2_1 112.6(2) . . ?
P1_1 C3_1 H3A_1 109.1 . . ?
P2_1 C3_1 H3A_1 109.1 . . ?
P1_1 C3_1 H3AB_1 109.1 . . ?
P2_1 C3_1 H3AB_1 109.1 . . ?
H3A_1 C3_1 H3AB_1 107.8 . . ?
P2_1 C4_1 H4A_1 109.5 . . ?
P2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
P2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
P2_1 C5_1 H5A_1 109.5 . . ?
P2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
P2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
P3_1 C6_1 H6A_1 109.5 . . ?
P3_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
P3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
P3_1 C7_1 H7A_1 109.5 . . ?
P3_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
P3_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
P3_1 C8_1 P4_1 112.0(2) . . ?
P3_1 C8_1 H8A_1 109.2 . . ?
P4_1 C8_1 H8A_1 109.2 . . ?
P3_1 C8_1 H8AB_1 109.2 . . ?
P4_1 C8_1 H8AB_1 109.2 . . ?
H8A_1 C8_1 H8AB_1 107.9 . . ?
P4_1 C9_1 H9A_1 109.5 . . ?
P4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
P4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
P4_1 C10_1 H10A_1 109.5 . . ?
P4_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
P4_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
P5_1 C11_1 H11A_1 109.5 . . ?
P5_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
P5_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
P5_1 C12_1 H12A_1 109.5 . . ?
P5_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
P5_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
P6_1 C13_1 P5_1 111.1(2) . . ?
P6_1 C13_1 H13A_1 109.4 . . ?
P5_1 C13_1 H13A_1 109.4 . . ?
P6_1 C13_1 H13B_1 109.4 . . ?
P5_1 C13_1 H13B_1 109.4 . . ?
H13A_1 C13_1 H13B_1 108.0 . . ?
P6_1 C14_1 H14A_1 109.5 . . ?
P6_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
P6_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?
P6_1 C15_1 H15A_1 109.5 . . ?
P6_1 C15_1 H15B_1 109.5 . . ?
H15A_1 C15_1 H15B_1 109.5 . . ?
P6_1 C15_1 H15C_1 109.5 . . ?
H15A_1 C15_1 H15C_1 109.5 . . ?
H15B_1 C15_1 H15C_1 109.5 . . ?
P7_1 C16_1 H16A_1 109.5 . . ?
P7_1 C16_1 H16B_1 109.5 . . ?
H16A_1 C16_1 H16B_1 109.5 . . ?
P7_1 C16_1 H16C_1 109.5 . . ?
H16A_1 C16_1 H16C_1 109.5 . . ?
H16B_1 C16_1 H16C_1 109.5 . . ?
P7_1 C17_1 H17A_1 109.5 . . ?
P7_1 C17_1 H17B_1 109.5 . . ?
H17A_1 C17_1 H17B_1 109.5 . . ?
P7_1 C17_1 H17C_1 109.5 . . ?
H17A_1 C17_1 H17C_1 109.5 . . ?
H17B_1 C17_1 H17C_1 109.5 . . ?
P8_1 C18_1 P7_1 131.7(2) . . ?
P8_1 C18_1 H18A_1 104.3 . . ?
P7_1 C18_1 H18A_1 104.3 . . ?
P8_1 C18_1 H18B_1 104.3 . . ?
P7_1 C18_1 H18B_1 104.3 . . ?
H18A_1 C18_1 H18B_1 105.6 . . ?
P8_1 C19_1 H19A_1 109.5 . . ?
P8_1 C19_1 H19B_1 109.5 . . ?
H19A_1 C19_1 H19B_1 109.5 . . ?
P8_1 C19_1 H19C_1 109.5 . . ?
H19A_1 C19_1 H19C_1 109.5 . . ?
H19B_1 C19_1 H19C_1 109.5 . . ?
P8_1 C20_1 H20A_1 109.5 . . ?
P8_1 C20_1 H20B_1 109.5 . . ?
H20A_1 C20_1 H20B_1 109.5 . . ?
P8_1 C20_1 H20C_1 109.5 . . ?
H20A_1 C20_1 H20C_1 109.5 . . ?
H20B_1 C20_1 H20C_1 109.5 . . ?
P9_1 C21_1 H21A_1 109.5 . . ?
P9_1 C21_1 H21B_1 109.5 . . ?
H21A_1 C21_1 H21B_1 109.5 . . ?
P9_1 C21_1 H21C_1 109.5 . . ?
H21A_1 C21_1 H21C_1 109.5 . . ?
H21B_1 C21_1 H21C_1 109.5 . . ?
P9_1 C22_1 H22A_1 109.5 . . ?
P9_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
P9_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
P10_1 C23_1 P9_1 110.9(2) . . ?
P10_1 C23_1 H23A_1 109.5 . . ?
P9_1 C23_1 H23A_1 109.5 . . ?
P10_1 C23_1 H23B_1 109.5 . . ?
P9_1 C23_1 H23B_1 109.5 . . ?
H23A_1 C23_1 H23B_1 108.1 . . ?
P10_1 C24_1 H24A_1 109.5 . . ?
P10_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
P10_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
P10_1 C25_1 H25A_1 109.5 . . ?
P10_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
P10_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
P11_1 C26_1 H26A_1 109.5 . . ?
P11_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
P11_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
P11_1 C27_1 H27A_1 109.5 . . ?
P11_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
P11_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
P12_1 C28_1 P11_1 110.7(2) . . ?
P12_1 C28_1 H28A_1 109.5 . . ?
P11_1 C28_1 H28A_1 109.5 . . ?
P12_1 C28_1 H28B_1 109.5 . . ?
P11_1 C28_1 H28B_1 109.5 . . ?
H28A_1 C28_1 H28B_1 108.1 . . ?
P12_1 C29_1 H29A_1 109.5 . . ?
P12_1 C29_1 H29B_1 109.5 . . ?
H29A_1 C29_1 H29B_1 109.5 . . ?
P12_1 C29_1 H29C_1 109.5 . . ?
H29A_1 C29_1 H29C_1 109.5 . . ?
H29B_1 C29_1 H29C_1 109.5 . . ?
P12_1 C30_1 H30A_1 109.5 . . ?
P12_1 C30_1 H30B_1 109.5 . . ?
H30A_1 C30_1 H30B_1 109.5 . . ?
P12_1 C30_1 H30C_1 109.5 . . ?
H30A_1 C30_1 H30C_1 109.5 . . ?
H30B_1 C30_1 H30C_1 109.5 . . ?
P13_1 C31_1 H31A_1 109.5 . . ?
P13_1 C31_1 H31B_1 109.5 . . ?
H31A_1 C31_1 H31B_1 109.5 . . ?
P13_1 C31_1 H31C_1 109.5 . . ?
H31A_1 C31_1 H31C_1 109.5 . . ?
H31B_1 C31_1 H31C_1 109.5 . . ?
P13_1 C32_1 H32A_1 109.5 . . ?
P13_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
P13_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
P14_1 C33_1 P13_1 112.0(2) . . ?
P14_1 C33_1 H33A_1 109.2 . . ?
P13_1 C33_1 H33A_1 109.2 . . ?
P14_1 C33_1 H33B_1 109.2 . . ?
P13_1 C33_1 H33B_1 109.2 . . ?
H33A_1 C33_1 H33B_1 107.9 . . ?
P14_1 C34_1 H34A_1 109.5 . . ?
P14_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
P14_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
P14_1 C35_1 H35A_1 109.5 . . ?
P14_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
P14_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
P1_2 Pt1_2 P3_2 118.72(4) . . ?
P1_2 Pt1_2 P5_2 118.33(4) . . ?
P3_2 Pt1_2 P5_2 117.01(4) . . ?
P1_2 Pt1_2 Pt2_2 97.32(3) . . ?
P3_2 Pt1_2 Pt2_2 98.49(3) . . ?
P5_2 Pt1_2 Pt2_2 98.69(3) . . ?
P4_2 Pt2_2 P7_2 101.75(4) . . ?
P4_2 Pt2_2 P2_2 116.76(4) . . ?
P7_2 Pt2_2 P2_2 104.95(4) . . ?
P4_2 Pt2_2 P6_2 114.65(4) . . ?
P7_2 Pt2_2 P6_2 103.49(4) . . ?
P2_2 Pt2_2 P6_2 113.00(4) . . ?
P4_2 Pt2_2 Pt1_2 76.11(3) . . ?
P7_2 Pt2_2 Pt1_2 177.65(3) . . ?
P2_2 Pt2_2 Pt1_2 77.02(3) . . ?
P6_2 Pt2_2 Pt1_2 76.71(3) . . ?
P13_2 Pt3_2 P9_2 115.08(4) . . ?
P13_2 Pt3_2 P11_2 112.86(4) . . ?
P9_2 Pt3_2 P11_2 115.79(4) . . ?
P13_2 Pt3_2 P8_2 105.10(4) . . ?
P9_2 Pt3_2 P8_2 101.62(4) . . ?
P11_2 Pt3_2 P8_2 104.40(4) . . ?
P13_2 Pt3_2 Pt4_2 75.84(3) . . ?
P9_2 Pt3_2 Pt4_2 76.58(3) . . ?
P11_2 Pt3_2 Pt4_2 76.50(3) . . ?
P8_2 Pt3_2 Pt4_2 178.20(3) . . ?
P14_2 Pt4_2 P10_2 118.42(4) . . ?
P14_2 Pt4_2 P12_2 118.35(4) . . ?
P10_2 Pt4_2 P12_2 118.85(4) . . ?
P14_2 Pt4_2 Pt3_2 96.90(3) . . ?
P10_2 Pt4_2 Pt3_2 96.66(3) . . ?
P12_2 Pt4_2 Pt3_2 97.41(3) . . ?
C3_2 P1_2 C1_2 102.6(2) . . ?
C3_2 P1_2 C2_2 101.2(2) . . ?
C1_2 P1_2 C2_2 98.1(2) . . ?
C3_2 P1_2 Pt1_2 112.02(14) . . ?
C1_2 P1_2 Pt1_2 118.83(17) . . ?
C2_2 P1_2 Pt1_2 121.09(16) . . ?
C4_2 P2_2 C3_2 101.4(2) . . ?
C4_2 P2_2 C5_2 97.8(2) . . ?
C3_2 P2_2 C5_2 98.3(2) . . ?
C4_2 P2_2 Pt2_2 117.92(16) . . ?
C3_2 P2_2 Pt2_2 120.21(14) . . ?
C5_2 P2_2 Pt2_2 117.07(15) . . ?
C6_2 P3_2 C7_2 98.7(2) . . ?
C6_2 P3_2 C8_2 100.9(2) . . ?
C7_2 P3_2 C8_2 102.1(2) . . ?
C6_2 P3_2 Pt1_2 120.13(15) . . ?
C7_2 P3_2 Pt1_2 121.20(15) . . ?
C8_2 P3_2 Pt1_2 110.62(13) . . ?
C9_2 P4_2 C8_2 101.4(2) . . ?
C9_2 P4_2 C10_2 98.1(2) . . ?
C8_2 P4_2 C10_2 96.4(2) . . ?
C9_2 P4_2 Pt2_2 117.92(15) . . ?
C8_2 P4_2 Pt2_2 121.40(14) . . ?
C10_2 P4_2 Pt2_2 117.15(15) . . ?
C12_2 P5_2 C11_2 99.1(2) . . ?
C12_2 P5_2 C13_2 102.7(2) . . ?
C11_2 P5_2 C13_2 100.8(2) . . ?
C12_2 P5_2 Pt1_2 118.60(16) . . ?
C11_2 P5_2 Pt1_2 122.02(17) . . ?
C13_2 P5_2 Pt1_2 110.67(15) . . ?
C14_2 P6_2 C13_2 102.0(2) . . ?
C14_2 P6_2 C15_2 99.0(2) . . ?
C13_2 P6_2 C15_2 95.6(2) . . ?
C14_2 P6_2 Pt2_2 116.12(16) . . ?
C13_2 P6_2 Pt2_2 121.82(15) . . ?
C15_2 P6_2 Pt2_2 118.02(16) . . ?
C16_2 P7_2 C17_2 100.0(2) . . ?
C16_2 P7_2 C18_2 101.9(2) . . ?
C17_2 P7_2 C18_2 105.0(2) . . ?
C16_2 P7_2 Pt2_2 115.34(16) . . ?
C17_2 P7_2 Pt2_2 115.77(16) . . ?
C18_2 P7_2 Pt2_2 116.67(13) . . ?
C19_2 P8_2 C20_2 101.1(2) . . ?
C19_2 P8_2 C18_2 103.8(2) . . ?
C20_2 P8_2 C18_2 101.9(2) . . ?
C19_2 P8_2 Pt3_2 115.61(16) . . ?
C20_2 P8_2 Pt3_2 115.17(16) . . ?
C18_2 P8_2 Pt3_2 117.09(14) . . ?
C21_2 P9_2 C23_2 102.1(2) . . ?
C21_2 P9_2 C22_2 98.1(2) . . ?
C23_2 P9_2 C22_2 96.2(2) . . ?
C21_2 P9_2 Pt3_2 117.03(16) . . ?
C23_2 P9_2 Pt3_2 120.67(15) . . ?
C22_2 P9_2 Pt3_2 118.43(17) . . ?
C23_2 P10_2 C24_2 101.4(2) . . ?
C23_2 P10_2 C25_2 100.5(2) . . ?
C24_2 P10_2 C25_2 98.6(2) . . ?
C23_2 P10_2 Pt4_2 111.63(15) . . ?
C24_2 P10_2 Pt4_2 119.01(17) . . ?
C25_2 P10_2 Pt4_2 122.31(17) . . ?
C27_2 P11_2 C26_2 98.7(2) . . ?
C27_2 P11_2 C28_2 100.7(2) . . ?
C26_2 P11_2 C28_2 96.9(2) . . ?
C27_2 P11_2 Pt3_2 117.68(16) . . ?
C26_2 P11_2 Pt3_2 116.67(15) . . ?
C28_2 P11_2 Pt3_2 121.78(15) . . ?
C28_2 P12_2 C29_2 101.7(2) . . ?
C28_2 P12_2 C30_2 100.4(2) . . ?
C29_2 P12_2 C30_2 98.3(2) . . ?
C28_2 P12_2 Pt4_2 110.98(14) . . ?
C29_2 P12_2 Pt4_2 119.99(18) . . ?
C30_2 P12_2 Pt4_2 122.10(17) . . ?
C32_2 P13_2 C31_2 97.9(2) . . ?
C32_2 P13_2 C33_2 101.2(2) . . ?
C31_2 P13_2 C33_2 97.7(2) . . ?
C32_2 P13_2 Pt3_2 118.21(15) . . ?
C31_2 P13_2 Pt3_2 116.14(16) . . ?
C33_2 P13_2 Pt3_2 121.36(15) . . ?
C34_2 P14_2 C33_2 102.3(2) . . ?
C34_2 P14_2 C35_2 97.9(2) . . ?
C33_2 P14_2 C35_2 100.6(2) . . ?
C34_2 P14_2 Pt4_2 118.78(17) . . ?
C33_2 P14_2 Pt4_2 111.78(14) . . ?
C35_2 P14_2 Pt4_2 122.23(16) . . ?
P1_2 C1_2 H1A_2 109.5 . . ?
P1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
P1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
P1_2 C2_2 H2A_2 109.5 . . ?
P1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
P1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
P1_2 C3_2 P2_2 111.1(2) . . ?
P1_2 C3_2 H3A_2 109.4 . . ?
P2_2 C3_2 H3A_2 109.4 . . ?
P1_2 C3_2 H3AB_2 109.4 . . ?
P2_2 C3_2 H3AB_2 109.4 . . ?
H3A_2 C3_2 H3AB_2 108.0 . . ?
P2_2 C4_2 H4A_2 109.5 . . ?
P2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
P2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
P2_2 C5_2 H5A_2 109.5 . . ?
P2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
P2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
P3_2 C6_2 H6A_2 109.5 . . ?
P3_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
P3_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
P3_2 C7_2 H7A_2 109.5 . . ?
P3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
P3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
P4_2 C8_2 P3_2 110.6(2) . . ?
P4_2 C8_2 H8A_2 109.5 . . ?
P3_2 C8_2 H8A_2 109.5 . . ?
P4_2 C8_2 H8AB_2 109.5 . . ?
P3_2 C8_2 H8AB_2 109.5 . . ?
H8A_2 C8_2 H8AB_2 108.1 . . ?
P4_2 C9_2 H9A_2 109.5 . . ?
P4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
P4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
P4_2 C10_2 H10A_2 109.5 . . ?
P4_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
P4_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
P5_2 C11_2 H11A_2 109.5 . . ?
P5_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
P5_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
P5_2 C12_2 H12A_2 109.5 . . ?
P5_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
P5_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
P5_2 C13_2 P6_2 111.7(2) . . ?
P5_2 C13_2 H13A_2 109.3 . . ?
P6_2 C13_2 H13A_2 109.3 . . ?
P5_2 C13_2 H13B_2 109.3 . . ?
P6_2 C13_2 H13B_2 109.3 . . ?
H13A_2 C13_2 H13B_2 107.9 . . ?
P6_2 C14_2 H14A_2 109.5 . . ?
P6_2 C14_2 H14B_2 109.5 . . ?
H14A_2 C14_2 H14B_2 109.5 . . ?
P6_2 C14_2 H14C_2 109.5 . . ?
H14A_2 C14_2 H14C_2 109.5 . . ?
H14B_2 C14_2 H14C_2 109.5 . . ?
P6_2 C15_2 H15A_2 109.5 . . ?
P6_2 C15_2 H15B_2 109.5 . . ?
H15A_2 C15_2 H15B_2 109.5 . . ?
P6_2 C15_2 H15C_2 109.5 . . ?
H15A_2 C15_2 H15C_2 109.5 . . ?
H15B_2 C15_2 H15C_2 109.5 . . ?
P7_2 C16_2 H16A_2 109.5 . . ?
P7_2 C16_2 H16B_2 109.5 . . ?
H16A_2 C16_2 H16B_2 109.5 . . ?
P7_2 C16_2 H16C_2 109.5 . . ?
H16A_2 C16_2 H16C_2 109.5 . . ?
H16B_2 C16_2 H16C_2 109.5 . . ?
P7_2 C17_2 H17A_2 109.5 . . ?
P7_2 C17_2 H17B_2 109.5 . . ?
H17A_2 C17_2 H17B_2 109.5 . . ?
P7_2 C17_2 H17C_2 109.5 . . ?
H17A_2 C17_2 H17C_2 109.5 . . ?
H17B_2 C17_2 H17C_2 109.5 . . ?
P8_2 C18_2 P7_2 131.3(2) . . ?
P8_2 C18_2 H18A_2 104.4 . . ?
P7_2 C18_2 H18A_2 104.4 . . ?
P8_2 C18_2 H18B_2 104.4 . . ?
P7_2 C18_2 H18B_2 104.4 . . ?
H18A_2 C18_2 H18B_2 105.6 . . ?
P8_2 C19_2 H19A_2 109.5 . . ?
P8_2 C19_2 H19B_2 109.5 . . ?
H19A_2 C19_2 H19B_2 109.5 . . ?
P8_2 C19_2 H19C_2 109.5 . . ?
H19A_2 C19_2 H19C_2 109.5 . . ?
H19B_2 C19_2 H19C_2 109.5 . . ?
P8_2 C20_2 H20A_2 109.5 . . ?
P8_2 C20_2 H20B_2 109.5 . . ?
H20A_2 C20_2 H20B_2 109.5 . . ?
P8_2 C20_2 H20C_2 109.5 . . ?
H20A_2 C20_2 H20C_2 109.5 . . ?
H20B_2 C20_2 H20C_2 109.5 . . ?
P9_2 C21_2 H21A_2 109.5 . . ?
P9_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
P9_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
P9_2 C22_2 H22A_2 109.5 . . ?
P9_2 C22_2 H22B_2 109.5 . . ?
H22A_2 C22_2 H22B_2 109.5 . . ?
P9_2 C22_2 H22C_2 109.5 . . ?
H22A_2 C22_2 H22C_2 109.5 . . ?
H22B_2 C22_2 H22C_2 109.5 . . ?
P10_2 C23_2 P9_2 112.1(2) . . ?
P10_2 C23_2 H23A_2 109.2 . . ?
P9_2 C23_2 H23A_2 109.2 . . ?
P10_2 C23_2 H23B_2 109.2 . . ?
P9_2 C23_2 H23B_2 109.2 . . ?
H23A_2 C23_2 H23B_2 107.9 . . ?
P10_2 C24_2 H24A_2 109.5 . . ?
P10_2 C24_2 H24B_2 109.5 . . ?
H24A_2 C24_2 H24B_2 109.5 . . ?
P10_2 C24_2 H24C_2 109.5 . . ?
H24A_2 C24_2 H24C_2 109.5 . . ?
H24B_2 C24_2 H24C_2 109.5 . . ?
P10_2 C25_2 H25A_2 109.5 . . ?
P10_2 C25_2 H25B_2 109.5 . . ?
H25A_2 C25_2 H25B_2 109.5 . . ?
P10_2 C25_2 H25C_2 109.5 . . ?
H25A_2 C25_2 H25C_2 109.5 . . ?
H25B_2 C25_2 H25C_2 109.5 . . ?
P11_2 C26_2 H26A_2 109.5 . . ?
P11_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
P11_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
P11_2 C27_2 H27A_2 109.5 . . ?
P11_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
P11_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
P12_2 C28_2 P11_2 113.0(2) . . ?
P12_2 C28_2 H28A_2 109.0 . . ?
P11_2 C28_2 H28A_2 109.0 . . ?
P12_2 C28_2 H28B_2 109.0 . . ?
P11_2 C28_2 H28B_2 109.0 . . ?
H28A_2 C28_2 H28B_2 107.8 . . ?
P12_2 C29_2 H29A_2 109.5 . . ?
P12_2 C29_2 H29B_2 109.5 . . ?
H29A_2 C29_2 H29B_2 109.5 . . ?
P12_2 C29_2 H29C_2 109.5 . . ?
H29A_2 C29_2 H29C_2 109.5 . . ?
H29B_2 C29_2 H29C_2 109.5 . . ?
P12_2 C30_2 H30A_2 109.5 . . ?
P12_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
P12_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
P13_2 C31_2 H31A_2 109.5 . . ?
P13_2 C31_2 H31B_2 109.5 . . ?
H31A_2 C31_2 H31B_2 109.5 . . ?
P13_2 C31_2 H31C_2 109.5 . . ?
H31A_2 C31_2 H31C_2 109.5 . . ?
H31B_2 C31_2 H31C_2 109.5 . . ?
P13_2 C32_2 H32A_2 109.5 . . ?
P13_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
P13_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
P14_2 C33_2 P13_2 110.9(2) . . ?
P14_2 C33_2 H33A_2 109.5 . . ?
P13_2 C33_2 H33A_2 109.5 . . ?
P14_2 C33_2 H33B_2 109.5 . . ?
P13_2 C33_2 H33B_2 109.5 . . ?
H33A_2 C33_2 H33B_2 108.1 . . ?
P14_2 C34_2 H34A_2 109.5 . . ?
P14_2 C34_2 H34B_2 109.5 . . ?
H34A_2 C34_2 H34B_2 109.5 . . ?
P14_2 C34_2 H34C_2 109.5 . . ?
H34A_2 C34_2 H34C_2 109.5 . . ?
H34B_2 C34_2 H34C_2 109.5 . . ?
P14_2 C35_2 H35A_2 109.5 . . ?
P14_2 C35_2 H35B_2 109.5 . . ?
H35A_2 C35_2 H35B_2 109.5 . . ?
P14_2 C35_2 H35C_2 109.5 . . ?
H35A_2 C35_2 H35C_2 109.5 . . ?
H35B_2 C35_2 H35C_2 109.5 . . ?
C2_3 C1_3 C2_31 47.1(6) . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_31 C1_3 H1A_3 147.9 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
C2_31 C1_3 H1B_3 69.8 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
C2_31 C1_3 H1C_3 100.4 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C3_31 C2_3 C2_31 85.1(10) . . ?
C3_31 C2_3 C3_3 44.5(8) . . ?
C2_31 C2_3 C3_3 45.5(7) . . ?
C3_31 C2_3 C1_3 152.8(13) . . ?
C2_31 C2_3 C1_3 69.4(7) . . ?
C3_3 C2_3 C1_3 113.7(5) . . ?
C3_31 C2_3 C1_31 142.3(15) . . ?
C2_31 C2_3 C1_31 60.7(7) . . ?
C3_3 C2_3 C1_31 105.9(9) . . ?
C1_3 C2_3 C1_31 10.6(13) . . ?
C3_31 C2_3 H2A_3 95.7 . . ?
C2_31 C2_3 H2A_3 134.8 . . ?
C3_3 C2_3 H2A_3 108.8 . . ?
C1_3 C2_3 H2A_3 108.8 . . ?
C1_31 C2_3 H2A_3 119.1 . . ?
C3_31 C2_3 H2B_3 73.1 . . ?
C2_31 C2_3 H2B_3 115.6 . . ?
C3_3 C2_3 H2B_3 108.8 . . ?
C1_3 C2_3 H2B_3 108.8 . . ?
C1_31 C2_3 H2B_3 106.2 . . ?
H2A_3 C2_3 H2B_3 107.7 . . ?
C3_31 C3_3 C2_31 89.3(10) . . ?
C3_31 C3_3 C2_3 40.4(7) . . ?
C2_31 C3_3 C2_3 54.0(9) . . ?
C3_31 C3_3 C4_3 77.6(8) . . ?
C2_31 C3_3 C4_3 166.8(10) . . ?
C2_3 C3_3 C4_3 113.2(5) . . ?
C3_31 C3_3 C4_31 68.3(7) . . ?
C2_31 C3_3 C4_31 148.3(15) . . ?
C2_3 C3_3 C4_31 108.5(7) . . ?
C4_3 C3_3 C4_31 24.8(8) . . ?
C3_31 C3_3 H3A_3 141.6 . . ?
C2_31 C3_3 H3A_3 80.7 . . ?
C2_3 C3_3 H3A_3 108.9 . . ?
C4_3 C3_3 H3A_3 108.9 . . ?
C4_31 C3_3 H3A_3 130.7 . . ?
C3_31 C3_3 H3B_3 105.3 . . ?
C2_31 C3_3 H3B_3 75.4 . . ?
C2_3 C3_3 H3B_3 108.9 . . ?
C4_3 C3_3 H3B_3 108.9 . . ?
C4_31 C3_3 H3B_3 88.8 . . ?
H3A_3 C3_3 H3B_3 107.7 . . ?
C4_31 C4_3 C3_3 80.0(11) . . ?
C4_31 C4_3 C5_3 34.5(11) . . ?
C3_3 C4_3 C5_3 113.9(5) . . ?
C4_31 C4_3 C3_31 66.5(12) . . ?
C3_3 C4_3 C3_31 39.0(5) . . ?
C5_3 C4_3 C3_31 90.6(8) . . ?
C4_31 C4_3 C5_31 66.3(13) . . ?
C3_3 C4_3 C5_31 136.3(8) . . ?
C5_3 C4_3 C5_31 34.4(7) . . ?
C3_31 C4_3 C5_31 99.7(8) . . ?
C4_31 C4_3 H4A_3 129.2 . . ?
C3_3 C4_3 H4A_3 108.8 . . ?
C5_3 C4_3 H4A_3 108.8 . . ?
C3_31 C4_3 H4A_3 89.1 . . ?
C5_31 C4_3 H4A_3 75.8 . . ?
C4_31 C4_3 H4AB_3 116.5 . . ?
C3_3 C4_3 H4AB_3 108.8 . . ?
C5_3 C4_3 H4AB_3 108.8 . . ?
C3_31 C4_3 H4AB_3 147.7 . . ?
C5_31 C4_3 H4AB_3 110.9 . . ?
H4A_3 C4_3 H4AB_3 107.7 . . ?
C5_31 C5_3 C4_31 98.8(13) . . ?
C5_31 C5_3 C4_3 80.7(12) . . ?
C4_31 C5_3 C4_3 20.8(10) . . ?
C5_31 C5_3 C6_3 54.3(10) . . ?
C4_31 C5_3 C6_3 131.3(11) . . ?
C4_3 C5_3 C6_3 111.6(5) . . ?
C5_31 C5_3 C6_31 59.9(9) . . ?
C4_31 C5_3 C6_31 127.9(16) . . ?
C4_3 C5_3 C6_31 109.2(12) . . ?
C6_3 C5_3 C6_31 7.8(10) . . ?
C5_31 C5_3 H5A_3 163.6 . . ?
C4_31 C5_3 H5A_3 93.7 . . ?
C4_3 C5_3 H5A_3 109.3 . . ?
C6_3 C5_3 H5A_3 109.3 . . ?
C6_31 C5_3 H5A_3 103.9 . . ?
C5_31 C5_3 H5AB_3 79.6 . . ?
C4_31 C5_3 H5AB_3 102.9 . . ?
C4_3 C5_3 H5AB_3 109.3 . . ?
C6_3 C5_3 H5AB_3 109.3 . . ?
C6_31 C5_3 H5AB_3 116.8 . . ?
H5A_3 C5_3 H5AB_3 108.0 . . ?
C5_31 C6_3 C5_3 38.3(7) . . ?
C5_31 C6_3 H6A_3 125.2 . . ?
C5_3 C6_3 H6A_3 109.5 . . ?
C5_31 C6_3 H6B_3 71.2 . . ?
C5_3 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
C5_31 C6_3 H6C_3 122.0 . . ?
C5_3 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
C2_31 C1_31 C2_3 45.3(6) . . ?
C2_31 C1_31 H1A_31 109.5 . . ?
C2_3 C1_31 H1A_31 70.1 . . ?
C2_31 C1_31 H1B_31 109.5 . . ?
C2_3 C1_31 H1B_31 103.1 . . ?
H1A_31 C1_31 H1B_31 109.5 . . ?
C2_31 C1_31 H1C_31 109.5 . . ?
C2_3 C1_31 H1C_31 145.0 . . ?
H1A_31 C1_31 H1C_31 109.5 . . ?
H1B_31 C1_31 H1C_31 109.5 . . ?
C3_3 C2_31 C2_3 80.5(9) . . ?
C3_3 C2_31 C3_31 44.6(7) . . ?
C2_3 C2_31 C3_31 40.3(6) . . ?
C3_3 C2_31 C1_31 153.8(14) . . ?
C2_3 C2_31 C1_31 74.1(7) . . ?
C3_31 C2_31 C1_31 112.8(5) . . ?
C3_3 C2_31 C1_3 141.8(15) . . ?
C2_3 C2_31 C1_3 63.6(8) . . ?
C3_31 C2_31 C1_3 103.3(10) . . ?
C1_31 C2_31 C1_3 12.2(13) . . ?
C3_3 C2_31 H2A_31 93.4 . . ?
C2_3 C2_31 H2A_31 134.9 . . ?
C3_31 C2_31 H2A_31 109.0 . . ?
C1_31 C2_31 H2A_31 109.0 . . ?
C1_3 C2_31 H2A_31 120.7 . . ?
C3_3 C2_31 H2B_31 75.1 . . ?
C2_3 C2_31 H2B_31 113.4 . . ?
C3_31 C2_31 H2B_31 109.0 . . ?
C1_31 C2_31 H2B_31 109.0 . . ?
C1_3 C2_31 H2B_31 106.5 . . ?
H2A_31 C2_31 H2B_31 107.8 . . ?
C2_3 C3_31 C3_3 95.1(12) . . ?
C2_3 C3_31 C4_31 165.6(16) . . ?
C3_3 C3_31 C4_31 71.0(8) . . ?
C2_3 C3_31 C2_31 54.6(10) . . ?
C3_3 C3_31 C2_31 46.1(7) . . ?
C4_31 C3_31 C2_31 113.7(5) . . ?
C2_3 C3_31 C4_3 146(2) . . ?
C3_3 C3_31 C4_3 63.5(7) . . ?
C4_31 C3_31 C4_3 23.4(8) . . ?
C2_31 C3_31 C4_3 109.6(8) . . ?
C2_3 C3_31 H3A_31 71.3 . . ?
C3_3 C3_31 H3A_31 108.4 . . ?
C4_31 C3_31 H3A_31 108.8 . . ?
C2_31 C3_31 H3A_31 108.8 . . ?
C4_3 C3_31 H3A_31 89.7 . . ?
C2_3 C3_31 H3B_31 84.3 . . ?
C3_3 C3_31 H3B_31 141.6 . . ?
C4_31 C3_31 H3B_31 108.8 . . ?
C2_31 C3_31 H3B_31 108.8 . . ?
C4_3 C3_31 H3B_31 129.3 . . ?
H3A_31 C3_31 H3B_31 107.7 . . ?
C4_3 C4_31 C5_3 124.7(18) . . ?
C4_3 C4_31 C3_31 90.1(16) . . ?
C5_3 C4_31 C3_31 122.4(14) . . ?
C4_3 C4_31 C5_31 90.4(18) . . ?
C5_3 C4_31 C5_31 38.1(9) . . ?
C3_31 C4_31 C5_31 113.1(5) . . ?
C4_3 C4_31 C3_3 75.2(12) . . ?
C5_3 C4_31 C3_3 157.8(17) . . ?
C3_31 C4_31 C3_3 40.7(6) . . ?
C5_31 C4_31 C3_3 148.3(10) . . ?
C4_3 C4_31 H4A_31 35.7 . . ?
C5_3 C4_31 H4A_31 126.2 . . ?
C3_31 C4_31 H4A_31 109.0 . . ?
C5_31 C4_31 H4A_31 109.0 . . ?
C3_3 C4_31 H4A_31 75.3 . . ?
C4_3 C4_31 H4AB_31 143.5 . . ?
C5_3 C4_31 H4AB_31 71.1 . . ?
C3_31 C4_31 H4AB_31 109.0 . . ?
C5_31 C4_31 H4AB_31 109.0 . . ?
C3_3 C4_31 H4AB_31 98.9 . . ?
H4A_31 C4_31 H4AB_31 107.8 . . ?
C5_3 C5_31 C6_3 87.4(14) . . ?
C5_3 C5_31 C4_31 43.0(9) . . ?
C6_3 C5_31 C4_31 116.8(12) . . ?
C5_3 C5_31 C6_31 87.3(12) . . ?
C6_3 C5_31 C6_31 6.4(14) . . ?
C4_31 C5_31 C6_31 113.2(5) . . ?
C5_3 C5_31 C4_3 64.9(8) . . ?
C6_3 C5_31 C4_3 120.1(13) . . ?
C4_31 C5_31 C4_3 23.3(8) . . ?
C6_31 C5_31 C4_3 114.5(9) . . ?
C5_3 C5_31 H5A_31 87.1 . . ?
C6_3 C5_31 H5A_31 102.5 . . ?
C4_31 C5_31 H5A_31 108.9 . . ?
C6_31 C5_31 H5A_31 108.9 . . ?
C4_3 C5_31 H5A_31 125.9 . . ?
C5_3 C5_31 H5AB_31 152.0 . . ?
C6_3 C5_31 H5AB_31 111.4 . . ?
C4_31 C5_31 H5AB_31 108.9 . . ?
C6_31 C5_31 H5AB_31 108.9 . . ?
C4_3 C5_31 H5AB_31 87.3 . . ?
H5A_31 C5_31 H5AB_31 107.8 . . ?
C5_31 C6_31 C5_3 32.7(6) . . ?
C5_31 C6_31 H6A_31 109.5 . . ?
C5_3 C6_31 H6A_31 137.3 . . ?
C5_31 C6_31 H6B_31 109.5 . . ?
C5_3 C6_31 H6B_31 104.7 . . ?
H6A_31 C6_31 H6B_31 109.5 . . ?
C5_31 C6_31 H6C_31 109.5 . . ?
C5_3 C6_31 H6C_31 81.5 . . ?
H6A_31 C6_31 H6C_31 109.5 . . ?
H6B_31 C6_31 H6C_31 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2_1 P1_1 C3_1 P2_1 -157.3(3) . . . . ?
C1_1 P1_1 C3_1 P2_1 102.4(3) . . . . ?
Pt1_1 P1_1 C3_1 P2_1 -26.2(3) . . . . ?
C5_1 P2_1 C3_1 P1_1 -73.3(3) . . . . ?
C4_1 P2_1 C3_1 P1_1 -173.7(3) . . . . ?
Pt2_1 P2_1 C3_1 P1_1 58.8(3) . . . . ?
C7_1 P3_1 C8_1 P4_1 99.6(3) . . . . ?
C6_1 P3_1 C8_1 P4_1 -160.0(3) . . . . ?
Pt1_1 P3_1 C8_1 P4_1 -28.5(3) . . . . ?
C9_1 P4_1 C8_1 P3_1 -73.4(3) . . . . ?
C10_1 P4_1 C8_1 P3_1 -173.1(3) . . . . ?
Pt2_1 P4_1 C8_1 P3_1 58.8(3) . . . . ?
C15_1 P6_1 C13_1 P5_1 -72.1(3) . . . . ?
C14_1 P6_1 C13_1 P5_1 -172.0(2) . . . . ?
Pt2_1 P6_1 C13_1 P5_1 59.8(3) . . . . ?
C12_1 P5_1 C13_1 P6_1 102.0(3) . . . . ?
C11_1 P5_1 C13_1 P6_1 -156.9(3) . . . . ?
Pt1_1 P5_1 C13_1 P6_1 -27.3(3) . . . . ?
C20_1 P8_1 C18_1 P7_1 -37.0(3) . . . . ?
C19_1 P8_1 C18_1 P7_1 66.9(3) . . . . ?
Pt3_1 P8_1 C18_1 P7_1 -165.2(2) . . . . ?
C16_1 P7_1 C18_1 P8_1 -35.1(3) . . . . ?
C17_1 P7_1 C18_1 P8_1 69.0(3) . . . . ?
Pt2_1 P7_1 C18_1 P8_1 -163.5(2) . . . . ?
C24_1 P10_1 C23_1 P9_1 102.3(3) . . . . ?
C25_1 P10_1 C23_1 P9_1 -158.0(3) . . . . ?
Pt4_1 P10_1 C23_1 P9_1 -26.0(3) . . . . ?
C21_1 P9_1 C23_1 P10_1 -74.7(3) . . . . ?
C22_1 P9_1 C23_1 P10_1 -174.3(2) . . . . ?
Pt3_1 P9_1 C23_1 P10_1 57.6(3) . . . . ?
C30_1 P12_1 C28_1 P11_1 101.4(2) . . . . ?
C29_1 P12_1 C28_1 P11_1 -157.4(2) . . . . ?
Pt4_1 P12_1 C28_1 P11_1 -27.4(2) . . . . ?
C27_1 P11_1 C28_1 P12_1 -72.5(3) . . . . ?
C26_1 P11_1 C28_1 P12_1 -172.3(2) . . . . ?
Pt3_1 P11_1 C28_1 P12_1 58.6(3) . . . . ?
C35_1 P14_1 C33_1 P13_1 102.6(3) . . . . ?
C34_1 P14_1 C33_1 P13_1 -156.4(2) . . . . ?
Pt4_1 P14_1 C33_1 P13_1 -25.4(3) . . . . ?
C32_1 P13_1 C33_1 P14_1 -74.9(3) . . . . ?
C31_1 P13_1 C33_1 P14_1 -175.5(2) . . . . ?
Pt3_1 P13_1 C33_1 P14_1 55.9(3) . . . . ?
C1_2 P1_2 C3_2 P2_2 104.2(3) . . . . ?
C2_2 P1_2 C3_2 P2_2 -154.8(2) . . . . ?
Pt1_2 P1_2 C3_2 P2_2 -24.4(3) . . . . ?
C4_2 P2_2 C3_2 P1_2 -75.6(3) . . . . ?
C5_2 P2_2 C3_2 P1_2 -175.4(2) . . . . ?
Pt2_2 P2_2 C3_2 P1_2 56.4(3) . . . . ?
C9_2 P4_2 C8_2 P3_2 -74.7(2) . . . . ?
C10_2 P4_2 C8_2 P3_2 -174.3(2) . . . . ?
Pt2_2 P4_2 C8_2 P3_2 58.4(2) . . . . ?
C6_2 P3_2 C8_2 P4_2 101.5(2) . . . . ?
C7_2 P3_2 C8_2 P4_2 -157.0(2) . . . . ?
Pt1_2 P3_2 C8_2 P4_2 -26.7(2) . . . . ?
C12_2 P5_2 C13_2 P6_2 102.3(3) . . . . ?
C11_2 P5_2 C13_2 P6_2 -155.8(3) . . . . ?
Pt1_2 P5_2 C13_2 P6_2 -25.3(3) . . . . ?
C14_2 P6_2 C13_2 P5_2 -76.0(3) . . . . ?
C15_2 P6_2 C13_2 P5_2 -176.5(3) . . . . ?
Pt2_2 P6_2 C13_2 P5_2 55.5(3) . . . . ?
C19_2 P8_2 C18_2 P7_2 -37.6(4) . . . . ?
C20_2 P8_2 C18_2 P7_2 67.1(3) . . . . ?
Pt3_2 P8_2 C18_2 P7_2 -166.3(2) . . . . ?
C16_2 P7_2 C18_2 P8_2 65.8(3) . . . . ?
C17_2 P7_2 C18_2 P8_2 -38.0(4) . . . . ?
Pt2_2 P7_2 C18_2 P8_2 -167.6(2) . . . . ?
C24_2 P10_2 C23_2 P9_2 99.1(3) . . . . ?
C25_2 P10_2 C23_2 P9_2 -159.7(3) . . . . ?
Pt4_2 P10_2 C23_2 P9_2 -28.6(3) . . . . ?
C21_2 P9_2 C23_2 P10_2 -73.4(3) . . . . ?
C22_2 P9_2 C23_2 P10_2 -173.0(3) . . . . ?
Pt3_2 P9_2 C23_2 P10_2 58.5(3) . . . . ?
C29_2 P12_2 C28_2 P11_2 101.6(3) . . . . ?
C30_2 P12_2 C28_2 P11_2 -157.6(3) . . . . ?
Pt4_2 P12_2 C28_2 P11_2 -27.1(3) . . . . ?
C27_2 P11_2 C28_2 P12_2 -76.0(3) . . . . ?
C26_2 P11_2 C28_2 P12_2 -176.2(2) . . . . ?
Pt3_2 P11_2 C28_2 P12_2 56.4(3) . . . . ?
C34_2 P14_2 C33_2 P13_2 100.3(3) . . . . ?
C35_2 P14_2 C33_2 P13_2 -159.1(2) . . . . ?
Pt4_2 P14_2 C33_2 P13_2 -27.9(3) . . . . ?
C32_2 P13_2 C33_2 P14_2 -73.7(3) . . . . ?
C31_2 P13_2 C33_2 P14_2 -173.4(2) . . . . ?
Pt3_2 P13_2 C33_2 P14_2 59.5(3) . . . . ?
C2_31 C1_3 C2_3 C3_31 -22(4) . . . . ?
C2_31 C1_3 C2_3 C3_3 10.3(14) . . . . ?
C2_31 C1_3 C2_3 C1_31 -34(9) . . . . ?
C2_31 C2_3 C3_3 C3_31 -146(3) . . . . ?
C1_3 C2_3 C3_3 C3_31 -160(3) . . . . ?
C1_31 C2_3 C3_3 C3_31 -152(3) . . . . ?
C3_31 C2_3 C3_3 C2_31 146(3) . . . . ?
C1_3 C2_3 C3_3 C2_31 -13.6(18) . . . . ?
C1_31 C2_3 C3_3 C2_31 -6(2) . . . . ?
C3_31 C2_3 C3_3 C4_3 -30(2) . . . . ?
C2_31 C2_3 C3_3 C4_3 -176.0(17) . . . . ?
C1_3 C2_3 C3_3 C4_3 170.3(12) . . . . ?
C1_31 C2_3 C3_3 C4_3 178.0(14) . . . . ?
C3_31 C2_3 C3_3 C4_31 -4(2) . . . . ?
C2_31 C2_3 C3_3 C4_31 -150.0(19) . . . . ?
C1_3 C2_3 C3_3 C4_31 -163.6(15) . . . . ?
C1_31 C2_3 C3_3 C4_31 -155.9(16) . . . . ?
C3_31 C3_3 C4_3 C4_31 64.7(17) . . . . ?
C2_31 C3_3 C4_3 C4_31 70(7) . . . . ?
C2_3 C3_3 C4_3 C4_31 84.0(16) . . . . ?
C3_31 C3_3 C4_3 C5_3 58.0(14) . . . . ?
C2_31 C3_3 C4_3 C5_3 63(7) . . . . ?
C2_3 C3_3 C4_3 C5_3 77.3(11) . . . . ?
C4_31 C3_3 C4_3 C5_3 -6.7(12) . . . . ?
C2_31 C3_3 C4_3 C3_31 5(6) . . . . ?
C2_3 C3_3 C4_3 C3_31 19.3(13) . . . . ?
C4_31 C3_3 C4_3 C3_31 -64.7(17) . . . . ?
C3_31 C3_3 C4_3 C5_31 25.4(17) . . . . ?
C2_31 C3_3 C4_3 C5_31 30(7) . . . . ?
C2_3 C3_3 C4_3 C5_31 44.6(16) . . . . ?
C4_31 C3_3 C4_3 C5_31 -39.4(12) . . . . ?
C4_31 C4_3 C5_3 C5_31 -150(3) . . . . ?
C3_3 C4_3 C5_3 C5_31 -138.7(12) . . . . ?
C3_31 C4_3 C5_3 C5_31 -106.5(12) . . . . ?
C3_3 C4_3 C5_3 C4_31 12(2) . . . . ?
C3_31 C4_3 C5_3 C4_31 44(2) . . . . ?
C5_31 C4_3 C5_3 C4_31 150(3) . . . . ?
C4_31 C4_3 C5_3 C6_3 164(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 175.7(8) . . . . ?
C3_31 C4_3 C5_3 C6_3 -152.1(10) . . . . ?
C5_31 C4_3 C5_3 C6_3 -45.6(12) . . . . ?
C4_31 C4_3 C5_3 C6_31 156(3) . . . . ?
C3_3 C4_3 C5_3 C6_31 167.8(9) . . . . ?
C3_31 C4_3 C5_3 C6_31 -160.0(10) . . . . ?
C5_31 C4_3 C5_3 C6_31 -53.5(9) . . . . ?
C4_31 C5_3 C6_3 C5_31 67.7(17) . . . . ?
C4_3 C5_3 C6_3 C5_31 60.2(16) . . . . ?
C6_31 C5_3 C6_3 C5_31 134(10) . . . . ?
C3_31 C2_3 C1_31 C2_31 -27(3) . . . . ?
C3_3 C2_3 C1_31 C2_31 4.9(16) . . . . ?
C1_3 C2_3 C1_31 C2_31 144(10) . . . . ?
C3_31 C3_3 C2_31 C2_3 21.1(17) . . . . ?
C4_3 C3_3 C2_31 C2_3 16(7) . . . . ?
C4_31 C3_3 C2_31 C2_3 65(3) . . . . ?
C2_3 C3_3 C2_31 C3_31 -21.1(17) . . . . ?
C4_3 C3_3 C2_31 C3_31 -5(6) . . . . ?
C4_31 C3_3 C2_31 C3_31 43(2) . . . . ?
C3_31 C3_3 C2_31 C1_31 36(5) . . . . ?
C2_3 C3_3 C2_31 C1_31 14(4) . . . . ?
C4_3 C3_3 C2_31 C1_31 31(11) . . . . ?
C4_31 C3_3 C2_31 C1_31 79(6) . . . . ?
C3_31 C3_3 C2_31 C1_3 41(3) . . . . ?
C2_3 C3_3 C2_31 C1_3 20(2) . . . . ?
C4_3 C3_3 C2_31 C1_3 36(9) . . . . ?
C4_31 C3_3 C2_31 C1_3 84(4) . . . . ?
C3_31 C2_3 C2_31 C3_3 -23.0(18) . . . . ?
C1_3 C2_3 C2_31 C3_3 166.7(18) . . . . ?
C1_31 C2_3 C2_31 C3_3 173(2) . . . . ?
C3_3 C2_3 C2_31 C3_31 23.0(18) . . . . ?
C1_3 C2_3 C2_31 C3_31 -170(2) . . . . ?
C1_31 C2_3 C2_31 C3_31 -164(2) . . . . ?
C3_31 C2_3 C2_31 C1_31 164(2) . . . . ?
C3_3 C2_3 C2_31 C1_31 -173(2) . . . . ?
C1_3 C2_3 C2_31 C1_31 -7(2) . . . . ?
C3_31 C2_3 C2_31 C1_3 170(2) . . . . ?
C3_3 C2_3 C2_31 C1_3 -166.7(18) . . . . ?
C1_31 C2_3 C2_31 C1_3 7(2) . . . . ?
C2_3 C1_31 C2_31 C3_3 -15(4) . . . . ?
C2_3 C1_31 C2_31 C3_31 11.4(16) . . . . ?
C2_3 C1_31 C2_31 C1_3 -30(9) . . . . ?
C2_3 C1_3 C2_31 C3_3 -22(3) . . . . ?
C2_3 C1_3 C2_31 C3_31 6.4(14) . . . . ?
C2_3 C1_3 C2_31 C1_31 148(9) . . . . ?
C2_31 C2_3 C3_31 C3_3 23.5(18) . . . . ?
C1_3 C2_3 C3_31 C3_3 44(5) . . . . ?
C1_31 C2_3 C3_31 C3_3 47(4) . . . . ?
C2_31 C2_3 C3_31 C4_31 38(9) . . . . ?
C3_3 C2_3 C3_31 C4_31 15(7) . . . . ?
C1_3 C2_3 C3_31 C4_31 58(11) . . . . ?
C1_31 C2_3 C3_31 C4_31 62(10) . . . . ?
C3_3 C2_3 C3_31 C2_31 -23.5(18) . . . . ?
C1_3 C2_3 C3_31 C2_31 20(4) . . . . ?
C1_31 C2_3 C3_31 C2_31 24(3) . . . . ?
C2_31 C2_3 C3_31 C4_3 72(3) . . . . ?
C3_3 C2_3 C3_31 C4_3 48.2(17) . . . . ?
C1_3 C2_3 C3_31 C4_3 92(5) . . . . ?
C1_31 C2_3 C3_31 C4_3 95(4) . . . . ?
C2_31 C3_3 C3_31 C2_3 -27(2) . . . . ?
C4_3 C3_3 C3_31 C2_3 152.1(18) . . . . ?
C4_31 C3_3 C3_31 C2_3 176(2) . . . . ?
C2_31 C3_3 C3_31 C4_31 157.1(16) . . . . ?
C2_3 C3_3 C3_31 C4_31 -176(2) . . . . ?
C4_3 C3_3 C3_31 C4_31 -24.1(8) . . . . ?
C2_3 C3_3 C3_31 C2_31 27(2) . . . . ?
C4_3 C3_3 C3_31 C2_31 178.8(14) . . . . ?
C4_31 C3_3 C3_31 C2_31 -157.1(16) . . . . ?
C2_31 C3_3 C3_31 C4_3 -178.8(14) . . . . ?
C2_3 C3_3 C3_31 C4_3 -152.1(18) . . . . ?
C4_31 C3_3 C3_31 C4_3 24.1(8) . . . . ?
C3_3 C2_31 C3_31 C2_3 147(3) . . . . ?
C1_31 C2_31 C3_31 C2_3 -17(2) . . . . ?
C1_3 C2_31 C3_31 C2_3 -8.9(19) . . . . ?
C2_3 C2_31 C3_31 C3_3 -147(3) . . . . ?
C1_31 C2_31 C3_31 C3_3 -164(3) . . . . ?
C1_3 C2_31 C3_31 C3_3 -156(2) . . . . ?
C3_3 C2_31 C3_31 C4_31 -23.7(17) . . . . ?
C2_3 C2_31 C3_31 C4_31 -170(3) . . . . ?
C1_31 C2_31 C3_31 C4_31 172(2) . . . . ?
C1_3 C2_31 C3_31 C4_31 -179.3(17) . . . . ?
C3_3 C2_31 C3_31 C4_3 1.1(14) . . . . ?
C2_3 C2_31 C3_31 C4_3 -146(2) . . . . ?
C1_31 C2_31 C3_31 C4_3 -162.7(19) . . . . ?
C1_3 C2_31 C3_31 C4_3 -154.5(14) . . . . ?
C4_31 C4_3 C3_31 C2_3 -160(2) . . . . ?
C3_3 C4_3 C3_31 C2_3 -56(2) . . . . ?
C5_3 C4_3 C3_31 C2_3 175(2) . . . . ?
C5_31 C4_3 C3_31 C2_3 141(2) . . . . ?
C4_31 C4_3 C3_31 C3_3 -103.8(17) . . . . ?
C5_3 C4_3 C3_31 C3_3 -129.2(12) . . . . ?
C5_31 C4_3 C3_31 C3_3 -162.5(12) . . . . ?
C3_3 C4_3 C3_31 C4_31 103.8(17) . . . . ?
C5_3 C4_3 C3_31 C4_31 -25.4(12) . . . . ?
C5_31 C4_3 C3_31 C4_31 -58.8(12) . . . . ?
C4_31 C4_3 C3_31 C2_31 -104.6(17) . . . . ?
C3_3 C4_3 C3_31 C2_31 -0.9(11) . . . . ?
C5_3 C4_3 C3_31 C2_31 -130.1(13) . . . . ?
C5_31 C4_3 C3_31 C2_31 -163.4(14) . . . . ?
C3_3 C4_3 C4_31 C5_3 -169.2(19) . . . . ?
C3_31 C4_3 C4_31 C5_3 -131(2) . . . . ?
C5_31 C4_3 C4_31 C5_3 -17.7(17) . . . . ?
C3_3 C4_3 C4_31 C3_31 -38.3(5) . . . . ?
C5_3 C4_3 C4_31 C3_31 131(2) . . . . ?
C5_31 C4_3 C4_31 C3_31 113.1(5) . . . . ?
C3_3 C4_3 C4_31 C5_31 -151.4(6) . . . . ?
C5_3 C4_3 C4_31 C5_31 17.7(17) . . . . ?
C3_31 C4_3 C4_31 C5_31 -113.1(5) . . . . ?
C5_3 C4_3 C4_31 C3_3 169.2(19) . . . . ?
C3_31 C4_3 C4_31 C3_3 38.3(5) . . . . ?
C5_31 C4_3 C4_31 C3_3 151.4(6) . . . . ?
C5_31 C5_3 C4_31 C4_3 30(3) . . . . ?
C6_3 C5_3 C4_31 C4_3 -20(3) . . . . ?
C6_31 C5_3 C4_31 C4_3 -29(3) . . . . ?
C5_31 C5_3 C4_31 C3_31 -86.8(18) . . . . ?
C4_3 C5_3 C4_31 C3_31 -116(3) . . . . ?
C6_3 C5_3 C4_31 C3_31 -136.3(17) . . . . ?
C6_31 C5_3 C4_31 C3_31 -145.3(15) . . . . ?
C4_3 C5_3 C4_31 C5_31 -30(3) . . . . ?
C6_3 C5_3 C4_31 C5_31 -49.5(13) . . . . ?
C6_31 C5_3 C4_31 C5_31 -58.6(13) . . . . ?
C5_31 C5_3 C4_31 C3_3 -122(3) . . . . ?
C4_3 C5_3 C4_31 C3_3 -151(5) . . . . ?
C6_3 C5_3 C4_31 C3_3 -171(3) . . . . ?
C6_31 C5_3 C4_31 C3_3 180(100) . . . . ?
C2_3 C3_31 C4_31 C4_3 51(8) . . . . ?
C3_3 C3_31 C4_31 C4_3 66.8(16) . . . . ?
C2_31 C3_31 C4_31 C4_3 85(2) . . . . ?
C2_3 C3_31 C4_31 C5_3 -176(8) . . . . ?
C3_3 C3_31 C4_31 C5_3 -161(2) . . . . ?
C2_31 C3_31 C4_31 C5_3 -142.8(18) . . . . ?
C4_3 C3_31 C4_31 C5_3 133(3) . . . . ?
C2_3 C3_31 C4_31 C5_31 142(8) . . . . ?
C3_3 C3_31 C4_31 C5_31 157.2(19) . . . . ?
C2_31 C3_31 C4_31 C5_31 175.1(17) . . . . ?
C4_3 C3_31 C4_31 C5_31 90(2) . . . . ?
C2_3 C3_31 C4_31 C3_3 -16(8) . . . . ?
C2_31 C3_31 C4_31 C3_3 17.8(13) . . . . ?
C4_3 C3_31 C4_31 C3_3 -66.8(16) . . . . ?
C3_31 C3_3 C4_31 C4_3 -108.1(18) . . . . ?
C2_31 C3_3 C4_31 C4_3 -156(2) . . . . ?
C2_3 C3_3 C4_31 C4_3 -105.5(15) . . . . ?
C3_31 C3_3 C4_31 C5_3 48(4) . . . . ?
C2_31 C3_3 C4_31 C5_3 0(5) . . . . ?
C2_3 C3_3 C4_31 C5_3 50(4) . . . . ?
C4_3 C3_3 C4_31 C5_3 156(5) . . . . ?
C2_31 C3_3 C4_31 C3_31 -48(3) . . . . ?
C2_3 C3_3 C4_31 C3_31 2.6(14) . . . . ?
C4_3 C3_3 C4_31 C3_31 108.1(18) . . . . ?
C3_31 C3_3 C4_31 C5_31 -43(3) . . . . ?
C2_31 C3_3 C4_31 C5_31 -90(4) . . . . ?
C2_3 C3_3 C4_31 C5_31 -40(3) . . . . ?
C4_3 C3_3 C4_31 C5_31 65(3) . . . . ?
C4_31 C5_3 C5_31 C6_3 -135.3(12) . . . . ?
C4_3 C5_3 C5_31 C6_3 -125.1(11) . . . . ?
C6_31 C5_3 C5_31 C6_3 -6.5(14) . . . . ?
C4_3 C5_3 C5_31 C4_31 10.2(10) . . . . ?
C6_3 C5_3 C5_31 C4_31 135.3(12) . . . . ?
C6_31 C5_3 C5_31 C4_31 128.9(15) . . . . ?
C4_31 C5_3 C5_31 C6_31 -128.9(15) . . . . ?
C4_3 C5_3 C5_31 C6_31 -118.7(13) . . . . ?
C6_3 C5_3 C5_31 C6_31 6.5(14) . . . . ?
C4_31 C5_3 C5_31 C4_3 -10.2(10) . . . . ?
C6_3 C5_3 C5_31 C4_3 125.1(11) . . . . ?
C6_31 C5_3 C5_31 C4_3 118.7(13) . . . . ?
C5_3 C6_3 C5_31 C4_31 -32.5(11) . . . . ?
C5_3 C6_3 C5_31 C6_31 -90(13) . . . . ?
C5_3 C6_3 C5_31 C4_3 -58.8(10) . . . . ?
C4_3 C4_31 C5_31 C5_3 -156(2) . . . . ?
C3_31 C4_31 C5_31 C5_3 114(2) . . . . ?
C3_3 C4_31 C5_31 C5_3 142(3) . . . . ?
C4_3 C4_31 C5_31 C6_3 -104(2) . . . . ?
C5_3 C4_31 C5_31 C6_3 51.9(16) . . . . ?
C3_31 C4_31 C5_31 C6_3 165.5(17) . . . . ?
C3_3 C4_31 C5_31 C6_3 -166(2) . . . . ?
C4_3 C4_31 C5_31 C6_31 -98(2) . . . . ?
C5_3 C4_31 C5_31 C6_31 58(2) . . . . ?
C3_31 C4_31 C5_31 C6_31 171.4(19) . . . . ?
C3_3 C4_31 C5_31 C6_31 -160(3) . . . . ?
C5_3 C4_31 C5_31 C4_3 156(2) . . . . ?
C3_31 C4_31 C5_31 C4_3 -90(2) . . . . ?
C3_3 C4_31 C5_31 C4_3 -62(3) . . . . ?
C4_31 C4_3 C5_31 C5_3 17.8(17) . . . . ?
C3_3 C4_3 C5_31 C5_3 60.8(14) . . . . ?
C3_31 C4_3 C5_31 C5_3 76.7(12) . . . . ?
C4_31 C4_3 C5_31 C6_3 88(2) . . . . ?
C3_3 C4_3 C5_31 C6_3 131.5(15) . . . . ?
C5_3 C4_3 C5_31 C6_3 70.7(15) . . . . ?
C3_31 C4_3 C5_31 C6_3 147.4(17) . . . . ?
C3_3 C4_3 C5_31 C4_31 43.0(12) . . . . ?
C5_3 C4_3 C5_31 C4_31 -17.8(17) . . . . ?
C3_31 C4_3 C5_31 C4_31 58.9(11) . . . . ?
C4_31 C4_3 C5_31 C6_31 92(2) . . . . ?
C3_3 C4_3 C5_31 C6_31 135.1(17) . . . . ?
C5_3 C4_3 C5_31 C6_31 74.3(16) . . . . ?
C3_31 C4_3 C5_31 C6_31 151.0(16) . . . . ?
C6_3 C5_31 C6_31 C5_3 90(13) . . . . ?
C4_31 C5_31 C6_31 C5_3 -35.3(12) . . . . ?
C4_3 C5_31 C6_31 C5_3 -60.8(10) . . . . ?
C4_31 C5_3 C6_31 C5_31 77.0(16) . . . . ?
C4_3 C5_3 C6_31 C5_31 66.5(14) . . . . ?
C6_3 C5_3 C6_31 C5_31 -42(10) . . . . ?

_refine_diff_density_max         1.742
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.141


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_final_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2042876'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_final_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.82A   From Pt3_1           4.10 eA-3
RESPONSE: Structure used only in the Supporting Information as proof of connectivity
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Pt6 cluster'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H40 P6 Pt3'
_chemical_formula_sum            'C14 H40 P6 Pt3'
_chemical_formula_weight         979.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6196(4)
_cell_length_b                   11.6672(5)
_cell_length_c                   12.3195(5)
_cell_angle_alpha                111.4220(10)
_cell_angle_beta                 93.2400(10)
_cell_angle_gamma                92.7520(10)
_cell_volume                     1281.58(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      27.09


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.538
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    16.705
_shelx_estimated_absorpt_T_min   0.107
_shelx_estimated_absorpt_T_max   0.375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0766
_exptl_absorpt_correction_T_max  0.2245
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -2.00 0.0970
2.00 -1.00 -1.00 0.0620
-2.00 1.00 1.00 0.0330
0.00 0.00 -1.00 0.1300
0.00 0.00 1.00 0.0530
-1.00 0.00 2.00 0.0510
0.00 -1.00 1.00 0.0350
0.00 1.00 -1.00 0.1230
2.00 1.00 0.00 0.0350
-2.00 -1.00 0.00 0.0360
-2.00 -1.00 -1.00 0.0500
2.00 1.00 1.00 0.0240
2.00 -1.00 0.00 0.0420
-2.00 1.00 0.00 0.0350

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            5619
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.058
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5619
_reflns_number_gt                5247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

An additional absorption correction (WinGX DIFABS) was applied as. 
 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1422P)²+2.7563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5619
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1741
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1_1 Pt 0.67135(4) 0.74888(3) 0.32294(3) 0.01443(15) Uani 1 1 d . . . . .
Pt2_1 Pt 0.61165(4) 0.50496(3) 0.20901(3) 0.01412(15) Uani 1 1 d . . . . .
Pt3_1 Pt 0.57684(4) 0.72612(3) 0.10730(3) 0.01398(15) Uani 1 1 d . . . . .
P1_1 P 0.7456(3) 0.7051(2) 0.4770(2) 0.0184(5) Uani 1 1 d . . . . .
P2_1 P 0.8084(3) 0.4676(2) 0.2942(2) 0.0172(5) Uani 1 1 d . . . . .
P3_1 P 0.7038(3) 0.9493(2) 0.3526(2) 0.0178(5) Uani 1 1 d . . . . .
P4_1 P 0.7860(3) 0.8259(2) 0.1129(2) 0.0179(5) Uani 1 1 d . . . . .
P5_1 P 0.4303(3) 0.6093(2) 0.1715(2) 0.0146(5) Uani 1 1 d . . . . .
P6_1 P 0.5449(3) 0.3051(2) 0.0719(2) 0.0169(5) Uani 1 1 d . . . . .
C1_1 C 0.8310(12) 0.8201(10) 0.6112(9) 0.025(2) Uani 1 1 d . . . . .
H1A_1 H 0.861673 0.779476 0.664425 0.037 Uiso 1 1 calc R U . . .
H1B_1 H 0.765088 0.881236 0.648903 0.037 Uiso 1 1 calc R U . . .
H1C_1 H 0.912063 0.861506 0.592450 0.037 Uiso 1 1 calc R U . . .
C2_1 C 0.6208(12) 0.6259(10) 0.5365(10) 0.026(2) Uani 1 1 d . . . . .
H2A_1 H 0.568705 0.558326 0.472280 0.038 Uiso 1 1 calc R U . . .
H2B_1 H 0.555781 0.684353 0.580591 0.038 Uiso 1 1 calc R U . . .
H2C_1 H 0.670849 0.592509 0.588510 0.038 Uiso 1 1 calc R U . . .
C3_1 C 0.8821(11) 0.5962(10) 0.4294(10) 0.026(2) Uani 1 1 d . . . . .
H3A_1 H 0.908849 0.564191 0.491198 0.031 Uiso 1 1 calc R U . . .
H3AB_1 H 0.966010 0.637882 0.413172 0.031 Uiso 1 1 calc R U . . .
C4_1 C 0.7915(13) 0.3423(10) 0.3493(10) 0.029(2) Uani 1 1 d . . . . .
H4A_1 H 0.773383 0.263389 0.283357 0.043 Uiso 1 1 calc R U . . .
H4B_1 H 0.713851 0.355338 0.399675 0.043 Uiso 1 1 calc R U . . .
H4C_1 H 0.878213 0.340991 0.394456 0.043 Uiso 1 1 calc R U . . .
C5_1 C 0.9638(11) 0.4317(11) 0.2161(10) 0.028(2) Uani 1 1 d . . . . .
H5A_1 H 1.034165 0.407339 0.262617 0.042 Uiso 1 1 calc R U . . .
H5B_1 H 1.000862 0.504647 0.202546 0.042 Uiso 1 1 calc R U . . .
H5C_1 H 0.940776 0.363728 0.140896 0.042 Uiso 1 1 calc R U . . .
C6_1 C 0.8007(12) 1.0611(9) 0.4845(9) 0.025(2) Uani 1 1 d . . . . .
H6A_1 H 0.799607 1.144042 0.481896 0.038 Uiso 1 1 calc R U . . .
H6B_1 H 0.897449 1.039109 0.488070 0.038 Uiso 1 1 calc R U . . .
H6C_1 H 0.756792 1.059924 0.553995 0.038 Uiso 1 1 calc R U . . .
C7_1 C 0.5474(11) 1.0287(10) 0.3478(10) 0.026(2) Uani 1 1 d . . . . .
H7A_1 H 0.573309 1.110408 0.346433 0.039 Uiso 1 1 calc R U . . .
H7B_1 H 0.497054 1.037958 0.417112 0.039 Uiso 1 1 calc R U . . .
H7C_1 H 0.487365 0.980605 0.277191 0.039 Uiso 1 1 calc R U . . .
C8_1 C 0.8054(13) 0.9737(10) 0.2386(9) 0.028(2) Uani 1 1 d . . . . .
H8A_1 H 0.768605 1.040446 0.216287 0.033 Uiso 1 1 calc R U . . .
H8AB_1 H 0.904948 0.996245 0.267268 0.033 Uiso 1 1 calc R U . . .
C9_1 C 0.8541(12) 0.8728(10) -0.0026(10) 0.027(2) Uani 1 1 d . . . . .
H9A_1 H 0.950082 0.909214 0.021516 0.041 Uiso 1 1 calc R U . . .
H9B_1 H 0.795517 0.933698 -0.015626 0.041 Uiso 1 1 calc R U . . .
H9C_1 H 0.853006 0.800300 -0.075221 0.041 Uiso 1 1 calc R U . . .
C10_1 C 0.9345(12) 0.7502(10) 0.1422(10) 0.027(2) Uani 1 1 d . . . . .
H10A_1 H 1.016937 0.808993 0.166544 0.040 Uiso 1 1 calc R U . . .
H10B_1 H 0.951362 0.680612 0.071229 0.040 Uiso 1 1 calc R U . . .
H10C_1 H 0.915825 0.719876 0.204762 0.040 Uiso 1 1 calc R U . . .
C11_1 C 0.3351(11) 0.6878(10) 0.3014(9) 0.025(2) Uani 1 1 d . . . . .
H11A_1 H 0.277405 0.748204 0.286345 0.038 Uiso 1 1 calc R U . . .
H11B_1 H 0.402156 0.730134 0.368867 0.038 Uiso 1 1 calc R U . . .
H11C_1 H 0.275212 0.626666 0.317812 0.038 Uiso 1 1 calc R U . . .
C12_1 C 0.2754(11) 0.5214(9) 0.0758(9) 0.020(2) Uani 1 1 d . . . . .
H12A_1 H 0.207342 0.578966 0.069455 0.030 Uiso 1 1 calc R U . . .
H12B_1 H 0.233017 0.465177 0.109417 0.030 Uiso 1 1 calc R U . . .
H12C_1 H 0.303966 0.473674 -0.002073 0.030 Uiso 1 1 calc R U . . .
C13_1 C 0.4621(13) 0.2129(10) 0.1492(9) 0.029(2) Uani 1 1 d . . . . .
H13A_1 H 0.452505 0.125555 0.097891 0.043 Uiso 1 1 calc R U . . .
H13B_1 H 0.369636 0.241469 0.170135 0.043 Uiso 1 1 calc R U . . .
H13C_1 H 0.520488 0.223008 0.220371 0.043 Uiso 1 1 calc R U . . .
C14_1 C 0.6965(11) 0.2105(9) 0.0267(9) 0.021(2) Uani 1 1 d . . . . .
H14A_1 H 0.663853 0.128835 -0.030742 0.032 Uiso 1 1 calc R U . . .
H14B_1 H 0.743803 0.201242 0.095313 0.032 Uiso 1 1 calc R U . . .
H14C_1 H 0.761829 0.251379 -0.008267 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1_1 P1_1 2.228(3) . ?
Pt1_1 P3_1 2.235(2) . ?
Pt1_1 Pt3_1 2.6727(5) . ?
Pt1_1 Pt2_1 2.6894(5) . ?
Pt1_1 P5_1 2.905(2) . ?
Pt2_1 P2_1 2.250(2) . ?
Pt2_1 P5_1 2.294(2) . ?
Pt2_1 P6_1 2.357(2) . ?
Pt3_1 P4_1 2.260(3) . ?
Pt3_1 P5_1 2.281(3) . ?
Pt3_1 P6_1 2.336(2) 2_665 ?
P1_1 C2_1 1.822(11) . ?
P1_1 C1_1 1.825(10) . ?
P1_1 C3_1 1.839(11) . ?
P2_1 C5_1 1.807(11) . ?
P2_1 C4_1 1.827(12) . ?
P2_1 C3_1 1.862(10) . ?
P3_1 C7_1 1.813(11) . ?
P3_1 C6_1 1.837(10) . ?
P3_1 C8_1 1.852(11) . ?
P4_1 C10_1 1.802(11) . ?
P4_1 C8_1 1.842(10) . ?
P4_1 C9_1 1.842(11) . ?
P5_1 C11_1 1.848(11) . ?
P5_1 C12_1 1.852(10) . ?
P6_1 C13_1 1.858(11) . ?
P6_1 C14_1 1.859(9) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1_1 Pt1_1 P3_1 113.08(10) . . ?
P1_1 Pt1_1 Pt3_1 162.41(6) . . ?
P3_1 Pt1_1 Pt3_1 84.22(7) . . ?
P1_1 Pt1_1 Pt2_1 87.21(7) . . ?
P3_1 Pt1_1 Pt2_1 159.39(7) . . ?
Pt3_1 Pt1_1 Pt2_1 75.341(13) . . ?
P1_1 Pt1_1 P5_1 120.27(9) . . ?
P3_1 Pt1_1 P5_1 117.91(8) . . ?
Pt3_1 Pt1_1 P5_1 48.04(5) . . ?
Pt2_1 Pt1_1 P5_1 48.22(4) . . ?
P2_1 Pt2_1 P5_1 160.06(8) . . ?
P2_1 Pt2_1 P6_1 100.10(9) . . ?
P5_1 Pt2_1 P6_1 99.79(8) . . ?
P2_1 Pt2_1 Pt1_1 89.80(6) . . ?
P5_1 Pt2_1 Pt1_1 70.82(6) . . ?
P6_1 Pt2_1 Pt1_1 166.52(7) . . ?
P4_1 Pt3_1 P5_1 151.87(9) . . ?
P4_1 Pt3_1 P6_1 107.96(9) . 2_665 ?
P5_1 Pt3_1 P6_1 98.81(9) . 2_665 ?
P4_1 Pt3_1 Pt1_1 82.37(7) . . ?
P5_1 Pt3_1 Pt1_1 71.33(6) . . ?
P6_1 Pt3_1 Pt1_1 169.47(7) 2_665 . ?
C2_1 P1_1 C1_1 100.8(5) . . ?
C2_1 P1_1 C3_1 103.8(5) . . ?
C1_1 P1_1 C3_1 101.6(5) . . ?
C2_1 P1_1 Pt1_1 117.6(4) . . ?
C1_1 P1_1 Pt1_1 123.4(4) . . ?
C3_1 P1_1 Pt1_1 107.1(4) . . ?
C5_1 P2_1 C4_1 101.5(6) . . ?
C5_1 P2_1 C3_1 100.0(5) . . ?
C4_1 P2_1 C3_1 100.3(5) . . ?
C5_1 P2_1 Pt2_1 121.0(4) . . ?
C4_1 P2_1 Pt2_1 115.6(4) . . ?
C3_1 P2_1 Pt2_1 115.2(3) . . ?
C7_1 P3_1 C6_1 100.7(5) . . ?
C7_1 P3_1 C8_1 103.5(6) . . ?
C6_1 P3_1 C8_1 100.0(5) . . ?
C7_1 P3_1 Pt1_1 116.2(4) . . ?
C6_1 P3_1 Pt1_1 122.4(4) . . ?
C8_1 P3_1 Pt1_1 111.4(3) . . ?
C10_1 P4_1 C8_1 101.5(6) . . ?
C10_1 P4_1 C9_1 98.7(5) . . ?
C8_1 P4_1 C9_1 101.1(5) . . ?
C10_1 P4_1 Pt3_1 114.6(4) . . ?
C8_1 P4_1 Pt3_1 110.2(4) . . ?
C9_1 P4_1 Pt3_1 127.2(4) . . ?
C11_1 P5_1 C12_1 96.3(5) . . ?
C11_1 P5_1 Pt3_1 118.5(4) . . ?
C12_1 P5_1 Pt3_1 119.5(4) . . ?
C11_1 P5_1 Pt2_1 113.4(4) . . ?
C12_1 P5_1 Pt2_1 119.5(3) . . ?
Pt3_1 P5_1 Pt2_1 91.50(9) . . ?
C11_1 P5_1 Pt1_1 83.2(3) . . ?
C12_1 P5_1 Pt1_1 179.4(3) . . ?
Pt3_1 P5_1 Pt1_1 60.63(6) . . ?
Pt2_1 P5_1 Pt1_1 60.96(6) . . ?
C13_1 P6_1 C14_1 96.8(5) . . ?
C13_1 P6_1 Pt3_1 112.0(4) . 2_665 ?
C14_1 P6_1 Pt3_1 102.4(3) . 2_665 ?
C13_1 P6_1 Pt2_1 108.6(4) . . ?
C14_1 P6_1 Pt2_1 112.4(3) . . ?
Pt3_1 P6_1 Pt2_1 121.69(11) 2_665 . ?
P1_1 C1_1 H1A_1 109.5 . . ?
P1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
P1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
P1_1 C2_1 H2A_1 109.5 . . ?
P1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
P1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
P1_1 C3_1 P2_1 107.1(5) . . ?
P1_1 C3_1 H3A_1 110.3 . . ?
P2_1 C3_1 H3A_1 110.3 . . ?
P1_1 C3_1 H3AB_1 110.3 . . ?
P2_1 C3_1 H3AB_1 110.3 . . ?
H3A_1 C3_1 H3AB_1 108.5 . . ?
P2_1 C4_1 H4A_1 109.5 . . ?
P2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
P2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
P2_1 C5_1 H5A_1 109.5 . . ?
P2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
P2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
P3_1 C6_1 H6A_1 109.5 . . ?
P3_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
P3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
P3_1 C7_1 H7A_1 109.5 . . ?
P3_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
P3_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
P4_1 C8_1 P3_1 105.9(5) . . ?
P4_1 C8_1 H8A_1 110.6 . . ?
P3_1 C8_1 H8A_1 110.6 . . ?
P4_1 C8_1 H8AB_1 110.6 . . ?
P3_1 C8_1 H8AB_1 110.6 . . ?
H8A_1 C8_1 H8AB_1 108.7 . . ?
P4_1 C9_1 H9A_1 109.5 . . ?
P4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
P4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
P4_1 C10_1 H10A_1 109.5 . . ?
P4_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
P4_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
P5_1 C11_1 H11A_1 109.5 . . ?
P5_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
P5_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
P5_1 C12_1 H12A_1 109.5 . . ?
P5_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
P5_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
P6_1 C13_1 H13A_1 109.5 . . ?
P6_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
P6_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
P6_1 C14_1 H14A_1 109.5 . . ?
P6_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
P6_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2_1 P1_1 C3_1 P2_1 73.5(7) . . . . ?
C1_1 P1_1 C3_1 P2_1 177.8(6) . . . . ?
Pt1_1 P1_1 C3_1 P2_1 -51.6(6) . . . . ?
C5_1 P2_1 C3_1 P1_1 145.9(6) . . . . ?
C4_1 P2_1 C3_1 P1_1 -110.3(7) . . . . ?
Pt2_1 P2_1 C3_1 P1_1 14.5(7) . . . . ?
C10_1 P4_1 C8_1 P3_1 -91.5(7) . . . . ?
C9_1 P4_1 C8_1 P3_1 167.2(6) . . . . ?
Pt3_1 P4_1 C8_1 P3_1 30.4(7) . . . . ?
C7_1 P3_1 C8_1 P4_1 -104.3(6) . . . . ?
C6_1 P3_1 C8_1 P4_1 152.0(6) . . . . ?
Pt1_1 P3_1 C8_1 P4_1 21.2(7) . . . . ?

_refine_diff_density_max         3.999
_refine_diff_density_min         -4.169
_refine_diff_density_rms         0.644


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_cl137_cb021
_database_code_depnum_ccdc_archive 'CCDC 2042878'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_cl137_cb021         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.29 Report
RESPONSE: proximity of Pt
;
_vrf_PLAT334_cl137_cb021         
;
PROBLEM: Small Aver. Benzene C-C Dist C12      -C17             1.37 Ang.
RESPONSE: potential disorder in solvent molecule which was not modelled
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        4-Cl(Dur)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H41 B Cl2 P4 Pt2, 2(C6 H4 F2)'
_chemical_formula_sum            'C32 H49 B Cl2 F4 P4 Pt2'
_chemical_formula_weight         1105.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   11.836(4)
_cell_length_b                   22.892(8)
_cell_length_c                   14.199(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3847(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.73


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Oxford Cryostream 700).
;
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.099
_exptl_absorpt_coefficient_mu    7.611
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3981
_exptl_absorpt_correction_T_max  0.5183
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0480
0.00 1.00 1.00 0.0530
-1.00 -1.00 0.00 0.0110
1.00 1.00 0.00 0.0530
1.00 1.00 -1.00 0.0600
1.00 0.00 1.00 0.0620
-1.00 0.00 1.00 0.0150
1.00 0.00 -1.00 0.0560
-1.00 1.00 0.00 0.0070
1.00 -1.00 0.00 0.0400
0.00 -1.00 1.00 0.0350
0.00 1.00 -1.00 0.0600

_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            33249
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.779
_diffrn_reflns_theta_max         26.779
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4105
_reflns_number_gt                3562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.38A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.38A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+2.6260P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4105
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0180
_refine_ls_wR_factor_ref         0.0404
_refine_ls_wR_factor_gt          0.0388
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.59282(2) 0.33592(2) 0.67394(2) 0.01013(4) Uani 1 1 d . . . . .
Cl1 Cl 0.69645(6) 0.25470(3) 0.59011(5) 0.01944(15) Uani 1 1 d . . . . .
P1 P 0.47519(6) 0.35581(3) 0.55213(5) 0.01230(15) Uani 1 1 d . . . . .
P2 P 0.30046(6) 0.31254(3) 0.69549(5) 0.01340(15) Uani 1 1 d . . . . .
F1 F 0.24120(16) 0.49367(8) 0.51916(14) 0.0372(5) Uani 1 1 d . . . . .
F2 F 0.06365(18) 0.46693(9) 0.62878(15) 0.0434(6) Uani 1 1 d . . . . .
C4 C 0.5000 0.58593(16) 0.7500 0.0164(9) Uani 1 2 d S T P . .
H4 H 0.5000 0.6274 0.7500 0.020 Uiso 1 2 calc R U P . .
C7 C 0.4830(3) 0.30604(12) 0.45302(19) 0.0189(6) Uani 1 1 d . . . . .
H7A H 0.5572 0.3095 0.4230 0.028 Uiso 1 1 calc R U . . .
H7B H 0.4239 0.3159 0.4074 0.028 Uiso 1 1 calc R U . . .
H7C H 0.4720 0.2659 0.4752 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3261(2) 0.35490(12) 0.58796(19) 0.0152(6) Uani 1 1 d . . . . .
H9A H 0.3006 0.3956 0.5982 0.018 Uiso 1 1 calc R U . . .
H9B H 0.2804 0.3382 0.5362 0.018 Uiso 1 1 calc R U . . .
B1 B 0.5000 0.39343(19) 0.7500 0.0105(9) Uani 1 2 d S T P . .
C5 C 0.7149(3) 0.46676(12) 0.7226(2) 0.0187(6) Uani 1 1 d . . . . .
H5A H 0.7560 0.4874 0.6728 0.028 Uiso 1 1 calc R U . . .
H5B H 0.7038 0.4259 0.7041 0.028 Uiso 1 1 calc R U . . .
H5C H 0.7585 0.4683 0.7812 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1712(3) 0.58934(14) 0.4954(2) 0.0249(7) Uani 1 1 d . . . . .
H17 H 0.2337 0.5986 0.4562 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6012(2) 0.55701(12) 0.73941(18) 0.0142(6) Uani 1 1 d . . . . .
C2 C 0.6018(2) 0.49533(12) 0.73752(18) 0.0135(6) Uani 1 1 d . . . . .
C12 C 0.1618(3) 0.53512(14) 0.5356(2) 0.0235(7) Uani 1 1 d . . . . .
C8 C 0.4908(3) 0.42718(11) 0.49988(19) 0.0167(6) Uani 1 1 d . . . . .
H8A H 0.4852 0.4571 0.5490 0.025 Uiso 1 1 calc R U . . .
H8B H 0.4310 0.4333 0.4532 0.025 Uiso 1 1 calc R U . . .
H8C H 0.5647 0.4299 0.4691 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3267(3) 0.23797(12) 0.6597(2) 0.0208(7) Uani 1 1 d . . . . .
H10A H 0.4069 0.2333 0.6442 0.031 Uiso 1 1 calc R U . . .
H10B H 0.2807 0.2288 0.6042 0.031 Uiso 1 1 calc R U . . .
H10C H 0.3067 0.2114 0.7112 0.031 Uiso 1 1 calc R U . . .
C1 C 0.5000 0.46339(16) 0.7500 0.0102(8) Uani 1 2 d S T P . .
C13 C 0.0713(3) 0.52166(15) 0.5921(2) 0.0285(8) Uani 1 1 d . . . . .
C16 C 0.0884(3) 0.63018(15) 0.5132(3) 0.0354(9) Uani 1 1 d . . . . .
H16 H 0.0932 0.6679 0.4855 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1487(3) 0.31662(14) 0.7086(2) 0.0243(7) Uani 1 1 d . . . . .
H11A H 0.1248 0.2914 0.7607 0.036 Uiso 1 1 calc R U . . .
H11B H 0.1123 0.3036 0.6502 0.036 Uiso 1 1 calc R U . . .
H11C H 0.1266 0.3570 0.7219 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7083(3) 0.59246(12) 0.7273(2) 0.0216(7) Uani 1 1 d . . . . .
H6A H 0.7391 0.5859 0.6641 0.032 Uiso 1 1 calc R U . . .
H6B H 0.7639 0.5804 0.7746 0.032 Uiso 1 1 calc R U . . .
H6C H 0.6911 0.6340 0.7355 0.032 Uiso 1 1 calc R U . . .
C14 C -0.0096(3) 0.56201(17) 0.6113(3) 0.0386(9) Uani 1 1 d . . . . .
H14 H -0.0709 0.5527 0.6518 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0014(3) 0.61661(17) 0.5709(3) 0.0438(10) Uani 1 1 d . . . . .
H15 H -0.0580 0.6451 0.5830 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 B1 2.027(3) . ?
Pt1 P1 2.2666(9) . ?
Pt1 P2 2.3063(9) 3_656 ?
Pt1 Cl1 2.5255(9) . ?
Pt1 Pt1 3.0810(8) 3_656 ?
P1 C8 1.804(3) . ?
P1 C7 1.813(3) . ?
P1 C9 1.836(3) . ?
P2 C10 1.808(3) . ?
P2 C11 1.809(3) . ?
P2 C9 1.834(3) . ?
P2 Pt1 2.3063(9) 3_656 ?
F1 C12 1.356(3) . ?
F2 C13 1.360(4) . ?
C4 C3 1.377(3) . ?
C4 C3 1.377(3) 3_656 ?
C4 H4 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
B1 C1 1.602(5) . ?
B1 Pt1 2.026(3) 3_656 ?
C5 C2 1.505(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C17 C12 1.370(4) . ?
C17 C16 1.378(5) . ?
C17 H17 0.9500 . ?
C3 C2 1.412(4) . ?
C3 C6 1.515(4) . ?
C2 C1 1.420(3) . ?
C12 C13 1.374(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 C2 1.420(3) 3_656 ?
C13 C14 1.358(5) . ?
C16 C15 1.378(5) . ?
C16 H16 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

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
B1 Pt1 P1 86.74(3) . . ?
B1 Pt1 P2 91.10(4) . 3_656 ?
P1 Pt1 P2 175.19(3) . 3_656 ?
B1 Pt1 Cl1 173.11(9) . . ?
P1 Pt1 Cl1 94.97(3) . . ?
P2 Pt1 Cl1 86.68(3) 3_656 . ?
B1 Pt1 Pt1 40.52(9) . 3_656 ?
P1 Pt1 Pt1 95.56(3) . 3_656 ?
P2 Pt1 Pt1 80.04(3) 3_656 3_656 ?
Cl1 Pt1 Pt1 132.59(2) . 3_656 ?
C8 P1 C7 104.17(13) . . ?
C8 P1 C9 102.86(14) . . ?
C7 P1 C9 104.88(14) . . ?
C8 P1 Pt1 115.65(10) . . ?
C7 P1 Pt1 115.78(10) . . ?
C9 P1 Pt1 112.11(9) . . ?
C10 P2 C11 104.37(15) . . ?
C10 P2 C9 103.67(13) . . ?
C11 P2 C9 102.87(14) . . ?
C10 P2 Pt1 110.56(10) . 3_656 ?
C11 P2 Pt1 116.72(11) . 3_656 ?
C9 P2 Pt1 117.12(10) . 3_656 ?
C3 C4 C3 122.5(4) . 3_656 ?
C3 C4 H4 118.7 . . ?
C3 C4 H4 118.7 3_656 . ?
P1 C7 H7A 109.5 . . ?
P1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C9 P1 113.33(15) . . ?
P2 C9 H9A 108.9 . . ?
P1 C9 H9A 108.9 . . ?
P2 C9 H9B 108.9 . . ?
P1 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C1 B1 Pt1 130.52(9) . 3_656 ?
C1 B1 Pt1 130.52(9) . . ?
Pt1 B1 Pt1 98.96(18) 3_656 . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C17 C16 118.7(3) . . ?
C12 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 C6 118.9(3) . . ?
C2 C3 C6 122.0(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C5 116.2(2) . . ?
C1 C2 C5 123.3(3) . . ?
F1 C12 C17 120.4(3) . . ?
F1 C12 C13 118.9(3) . . ?
C17 C12 C13 120.6(3) . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C1 C2 118.0(3) 3_656 . ?
C2 C1 B1 120.98(17) 3_656 . ?
C2 C1 B1 120.98(17) . . ?
C14 C13 F2 120.2(3) . . ?
C14 C13 C12 121.0(3) . . ?
F2 C13 C12 118.9(3) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?

_refine_diff_density_max         1.089
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.097


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: difluorobenzene/pentane'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,slowly decomposes in solution'
####################################################################### 
# 
# 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_test_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2042873'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Reflection affected by beamstop
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        4-Br(Mes)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H41 B Br2 Cl2 P4 Pt2'
_chemical_formula_sum            'C20 H41 B Br2 Cl2 P4 Pt2'
_chemical_formula_weight         1037.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   10.731(4)
_cell_length_b                   15.170(4)
_cell_length_c                   19.590(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3189(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.76


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.106
_exptl_absorpt_coefficient_mu    11.647
_shelx_estimated_absorpt_T_min   0.148
_shelx_estimated_absorpt_T_max   0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1604
_exptl_absorpt_correction_T_max  0.2458
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 -2.00 0.0960
1.00 -2.00 2.00 0.0920
-2.00 1.00 0.00 0.0900
2.00 -1.00 0.00 0.0770
-1.00 0.00 2.00 0.0530
1.00 0.00 -2.00 0.0510
2.00 -2.00 1.00 0.0790
-2.00 -1.00 2.00 0.0620
2.00 1.00 -1.00 0.0640
-1.00 -2.00 1.00 0.0950
-2.00 1.00 -1.00 0.1010
-2.00 -1.00 0.00 0.0770
0.00 1.00 0.00 0.0890
0.00 -1.00 0.00 0.1220
-1.00 -2.00 -1.00 0.1210
2.00 1.00 2.00 0.0590
1.00 2.00 1.00 0.0590
-1.00 2.00 -1.00 0.0900
-1.00 2.00 2.00 0.0570
1.00 -2.00 -2.00 0.1200
1.00 -1.00 2.00 0.0680
-1.00 1.00 -2.00 0.1160
-1.00 1.00 2.00 0.0510

_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon 100)'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            177701
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.164
_diffrn_reflns_theta_max         26.722
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6760
_reflns_number_gt                6663
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.997

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0073P)²+3.5263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2880 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0010(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6760
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0120
_refine_ls_R_factor_gt           0.0115
_refine_ls_wR_factor_ref         0.0258
_refine_ls_wR_factor_gt          0.0257
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1_1 Pt 0.64468(2) 0.41696(2) 0.47615(2) 0.00958(3) Uani 1 1 d . . . . .
Br1_1 Br 1.04301(4) 0.62750(3) 0.43280(2) 0.02255(10) Uani 1 1 d . . . . .
B1_1 B 0.6751(4) 0.4759(3) 0.3853(2) 0.0118(8) Uani 1 1 d . . . . .
P1_1 P 0.50578(9) 0.52654(7) 0.49622(5) 0.0120(2) Uani 1 1 d . . . . .
Pt2_1 Pt 0.83764(2) 0.53987(2) 0.40186(2) 0.01038(3) Uani 1 1 d . . . . .
Br2_1 Br 0.62938(4) 0.34654(2) 0.59892(2) 0.01745(8) Uani 1 1 d . . . . .
P2_1 P 0.73127(9) 0.64293(7) 0.46461(6) 0.0135(2) Uani 1 1 d . . . . .
P4_1 P 0.92993(10) 0.42862(7) 0.34287(5) 0.0137(2) Uani 1 1 d . . . . .
P3_1 P 0.80055(9) 0.31762(7) 0.45215(5) 0.0121(2) Uani 1 1 d . . . . .
C1_2 C 0.5947(3) 0.4754(3) 0.3170(2) 0.0123(8) Uani 1 1 d . . . . .
C2_2 C 0.5090(4) 0.4059(3) 0.3025(2) 0.0162(8) Uani 1 1 d . . . . .
C3_2 C 0.4447(4) 0.4043(3) 0.2405(2) 0.0199(9) Uani 1 1 d . . . . .
H3_2 H 0.3878 0.3576 0.2321 0.024 Uiso 1 1 calc R U . . .
C4_2 C 0.4607(4) 0.4683(3) 0.1906(2) 0.0216(9) Uani 1 1 d . . . . .
C5_2 C 0.5422(4) 0.5362(3) 0.2044(2) 0.0200(9) Uani 1 1 d . . . . .
H5_2 H 0.5539 0.5808 0.1710 0.024 Uiso 1 1 calc R U . . .
C6_2 C 0.6086(4) 0.5420(3) 0.2660(2) 0.0152(8) Uani 1 1 d . . . . .
C7_2 C 0.4845(4) 0.3301(3) 0.3506(2) 0.0208(9) Uani 1 1 d . . . . .
H7A_2 H 0.5543 0.2885 0.3487 0.031 Uiso 1 1 calc R U . . .
H7B_2 H 0.4075 0.3000 0.3371 0.031 Uiso 1 1 calc R U . . .
H7C_2 H 0.4758 0.3526 0.3972 0.031 Uiso 1 1 calc R U . . .
C8_2 C 0.3921(5) 0.4651(4) 0.1234(2) 0.0329(12) Uani 1 1 d . . . . .
H8A_2 H 0.3777 0.5252 0.1069 0.049 Uiso 1 1 calc R U . . .
H8B_2 H 0.3120 0.4351 0.1296 0.049 Uiso 1 1 calc R U . . .
H8C_2 H 0.4422 0.4327 0.0899 0.049 Uiso 1 1 calc R U . . .
C9_2 C 0.6887(4) 0.6235(3) 0.2740(2) 0.0201(9) Uani 1 1 d . . . . .
H9A_2 H 0.7032 0.6501 0.2291 0.030 Uiso 1 1 calc R U . . .
H9B_2 H 0.7688 0.6071 0.2945 0.030 Uiso 1 1 calc R U . . .
H9C_2 H 0.6461 0.6660 0.3035 0.030 Uiso 1 1 calc R U . . .
C1_3 C 0.5607(4) 0.6332(3) 0.4649(2) 0.0144(8) Uani 1 1 d . . . . .
H1A_3 H 0.5254 0.6805 0.4939 0.017 Uiso 1 1 calc R U . . .
H1B_3 H 0.5294 0.6422 0.4179 0.017 Uiso 1 1 calc R U . . .
C2_3 C 0.8645(4) 0.3213(2) 0.3658(2) 0.0154(8) Uani 1 1 d . . . . .
H2A_3 H 0.7977 0.3063 0.3329 0.018 Uiso 1 1 calc R U . . .
H2B_3 H 0.9305 0.2760 0.3617 0.018 Uiso 1 1 calc R U . . .
C3_3 C 0.4699(4) 0.5462(3) 0.5853(2) 0.0236(9) Uani 1 1 d . . . . .
H3A_3 H 0.4085 0.5938 0.5889 0.035 Uiso 1 1 calc R U . . .
H3B_3 H 0.5461 0.5631 0.6096 0.035 Uiso 1 1 calc R U . . .
H3C_3 H 0.4358 0.4923 0.6056 0.035 Uiso 1 1 calc R U . . .
C4_3 C 0.3540(4) 0.5165(3) 0.4563(2) 0.0200(8) Uani 1 1 d . . . . .
H4A_3 H 0.3080 0.5718 0.4617 0.030 Uiso 1 1 calc R U . . .
H4B_3 H 0.3075 0.4684 0.4780 0.030 Uiso 1 1 calc R U . . .
H4C_3 H 0.3645 0.5037 0.4076 0.030 Uiso 1 1 calc R U . . .
C5_3 C 0.7545(4) 0.7560(3) 0.4379(3) 0.0233(10) Uani 1 1 d . . . . .
H5A_3 H 0.8439 0.7687 0.4358 0.035 Uiso 1 1 calc R U . . .
H5B_3 H 0.7148 0.7957 0.4708 0.035 Uiso 1 1 calc R U . . .
H5C_3 H 0.7173 0.7647 0.3928 0.035 Uiso 1 1 calc R U . . .
C6_3 C 0.7734(4) 0.6435(3) 0.5544(2) 0.0269(11) Uani 1 1 d . . . . .
H6A_3 H 0.7568 0.5853 0.5742 0.040 Uiso 1 1 calc R U . . .
H6B_3 H 0.7239 0.6881 0.5785 0.040 Uiso 1 1 calc R U . . .
H6C_3 H 0.8622 0.6574 0.5591 0.040 Uiso 1 1 calc R U . . .
C7_3 C 0.7681(4) 0.2012(3) 0.4623(2) 0.0204(9) Uani 1 1 d . . . . .
H7A_3 H 0.7056 0.1829 0.4287 0.031 Uiso 1 1 calc R U . . .
H7B_3 H 0.7363 0.1902 0.5084 0.031 Uiso 1 1 calc R U . . .
H7C_3 H 0.8449 0.1674 0.4553 0.031 Uiso 1 1 calc R U . . .
C8_3 C 0.9345(4) 0.3339(3) 0.5076(2) 0.0204(9) Uani 1 1 d . . . . .
H8A_3 H 0.9989 0.2904 0.4964 0.031 Uiso 1 1 calc R U . . .
H8B_3 H 0.9090 0.3265 0.5553 0.031 Uiso 1 1 calc R U . . .
H8C_3 H 0.9677 0.3934 0.5009 0.031 Uiso 1 1 calc R U . . .
C9_3 C 1.0967(4) 0.4138(3) 0.3547(3) 0.0236(9) Uani 1 1 d . . . . .
H9A_3 H 1.1229 0.3585 0.3331 0.035 Uiso 1 1 calc R U . . .
H9B_3 H 1.1157 0.4116 0.4036 0.035 Uiso 1 1 calc R U . . .
H9C_3 H 1.1414 0.4632 0.3338 0.035 Uiso 1 1 calc R U . . .
C10_3 C 0.9123(4) 0.4312(3) 0.2510(2) 0.0235(10) Uani 1 1 d . . . . .
H10A_3 H 0.9530 0.4840 0.2328 0.035 Uiso 1 1 calc R U . . .
H10B_3 H 0.8235 0.4324 0.2393 0.035 Uiso 1 1 calc R U . . .
H10C_3 H 0.9509 0.3786 0.2311 0.035 Uiso 1 1 calc R U . . .
C1_4 C 0.7250(5) 0.1240(3) 0.2081(2) 0.0283(11) Uani 1 1 d . . . . .
H1A_4 H 0.6640 0.0752 0.2107 0.034 Uiso 1 1 calc R U . . .
H1B_4 H 0.7710 0.1182 0.1645 0.034 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.83034(17) 0.11567(9) 0.27663(7) 0.0461(4) Uani 1 1 d . . . . .
Cl2_4 Cl 0.64468(13) 0.22579(8) 0.20898(6) 0.0344(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1_1 B1_1 2.018(4) . ?
Pt1_1 P1_1 2.2670(11) . ?
Pt1_1 P3_1 2.3000(11) . ?
Pt1_1 Br2_1 2.6369(11) . ?
Pt1_1 Pt2_1 3.1435(6) . ?
Br1_1 Pt2_1 2.6442(8) . ?
B1_1 C1_2 1.591(6) . ?
B1_1 Pt2_1 2.023(4) . ?
P1_1 C3_3 1.812(4) . ?
P1_1 C4_3 1.813(4) . ?
P1_1 C1_3 1.828(4) . ?
Pt2_1 P4_1 2.2725(11) . ?
Pt2_1 P2_1 2.2931(11) . ?
P2_1 C5_3 1.810(4) . ?
P2_1 C6_3 1.817(5) . ?
P2_1 C1_3 1.836(4) . ?
P4_1 C10_3 1.810(5) . ?
P4_1 C9_3 1.819(4) . ?
P4_1 C2_3 1.829(4) . ?
P3_1 C7_3 1.811(4) . ?
P3_1 C8_3 1.818(4) . ?
P3_1 C2_3 1.826(4) . ?
C1_2 C2_2 1.428(6) . ?
C1_2 C6_2 1.429(5) . ?
C2_2 C3_2 1.397(6) . ?
C2_2 C7_2 1.510(6) . ?
C3_2 C4_2 1.388(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.378(6) . ?
C4_2 C8_2 1.509(6) . ?
C5_2 C6_2 1.403(6) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C9_2 1.514(6) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C1_4 Cl1_4 1.760(5) . ?
C1_4 Cl2_4 1.768(5) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1_1 Pt1_1 P1_1 86.25(12) . . ?
B1_1 Pt1_1 P3_1 89.56(12) . . ?
P1_1 Pt1_1 P3_1 173.75(4) . . ?
B1_1 Pt1_1 Br2_1 173.67(12) . . ?
P1_1 Pt1_1 Br2_1 95.62(3) . . ?
P3_1 Pt1_1 Br2_1 88.06(3) . . ?
B1_1 Pt1_1 Pt2_1 38.98(12) . . ?
P1_1 Pt1_1 Pt2_1 94.50(3) . . ?
P3_1 Pt1_1 Pt2_1 79.34(3) . . ?
Br2_1 Pt1_1 Pt2_1 134.717(13) . . ?
C1_2 B1_1 Pt1_1 130.7(3) . . ?
C1_2 B1_1 Pt2_1 127.2(3) . . ?
Pt1_1 B1_1 Pt2_1 102.15(19) . . ?
C3_3 P1_1 C4_3 103.8(2) . . ?
C3_3 P1_1 C1_3 104.3(2) . . ?
C4_3 P1_1 C1_3 102.66(18) . . ?
C3_3 P1_1 Pt1_1 115.29(15) . . ?
C4_3 P1_1 Pt1_1 117.00(14) . . ?
C1_3 P1_1 Pt1_1 112.27(13) . . ?
B1_1 Pt2_1 P4_1 86.43(12) . . ?
B1_1 Pt2_1 P2_1 89.08(12) . . ?
P4_1 Pt2_1 P2_1 174.78(4) . . ?
B1_1 Pt2_1 Br1_1 175.52(12) . . ?
P4_1 Pt2_1 Br1_1 97.28(3) . . ?
P2_1 Pt2_1 Br1_1 87.08(3) . . ?
B1_1 Pt2_1 Pt1_1 38.87(12) . . ?
P4_1 Pt2_1 Pt1_1 94.70(3) . . ?
P2_1 Pt2_1 Pt1_1 80.11(3) . . ?
Br1_1 Pt2_1 Pt1_1 137.82(2) . . ?
C5_3 P2_1 C6_3 104.0(2) . . ?
C5_3 P2_1 C1_3 102.4(2) . . ?
C6_3 P2_1 C1_3 104.2(2) . . ?
C5_3 P2_1 Pt2_1 115.00(16) . . ?
C6_3 P2_1 Pt2_1 113.49(16) . . ?
C1_3 P2_1 Pt2_1 116.30(14) . . ?
C10_3 P4_1 C9_3 103.4(2) . . ?
C10_3 P4_1 C2_3 102.9(2) . . ?
C9_3 P4_1 C2_3 103.7(2) . . ?
C10_3 P4_1 Pt2_1 116.36(16) . . ?
C9_3 P4_1 Pt2_1 117.13(16) . . ?
C2_3 P4_1 Pt2_1 111.64(13) . . ?
C7_3 P3_1 C8_3 102.6(2) . . ?
C7_3 P3_1 C2_3 101.76(19) . . ?
C8_3 P3_1 C2_3 104.6(2) . . ?
C7_3 P3_1 Pt1_1 118.48(14) . . ?
C8_3 P3_1 Pt1_1 111.35(15) . . ?
C2_3 P3_1 Pt1_1 116.26(14) . . ?
C2_2 C1_2 C6_2 116.7(4) . . ?
C2_2 C1_2 B1_1 121.3(3) . . ?
C6_2 C1_2 B1_1 121.9(3) . . ?
C3_2 C2_2 C1_2 120.3(4) . . ?
C3_2 C2_2 C7_2 116.3(4) . . ?
C1_2 C2_2 C7_2 123.4(4) . . ?
C4_2 C3_2 C2_2 122.6(4) . . ?
C4_2 C3_2 H3_2 118.7 . . ?
C2_2 C3_2 H3_2 118.7 . . ?
C5_2 C4_2 C3_2 117.5(4) . . ?
C5_2 C4_2 C8_2 120.4(4) . . ?
C3_2 C4_2 C8_2 122.1(4) . . ?
C4_2 C5_2 C6_2 122.6(4) . . ?
C4_2 C5_2 H5_2 118.7 . . ?
C6_2 C5_2 H5_2 118.7 . . ?
C5_2 C6_2 C1_2 120.3(4) . . ?
C5_2 C6_2 C9_2 115.3(4) . . ?
C1_2 C6_2 C9_2 124.3(3) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
P1_1 C1_3 P2_1 113.1(2) . . ?
P1_1 C1_3 H1A_3 108.9 . . ?
P2_1 C1_3 H1A_3 108.9 . . ?
P1_1 C1_3 H1B_3 108.9 . . ?
P2_1 C1_3 H1B_3 108.9 . . ?
H1A_3 C1_3 H1B_3 107.8 . . ?
P3_1 C2_3 P4_1 113.5(2) . . ?
P3_1 C2_3 H2A_3 108.9 . . ?
P4_1 C2_3 H2A_3 108.9 . . ?
P3_1 C2_3 H2B_3 108.9 . . ?
P4_1 C2_3 H2B_3 108.9 . . ?
H2A_3 C2_3 H2B_3 107.7 . . ?
P1_1 C3_3 H3A_3 109.5 . . ?
P1_1 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
P1_1 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
P1_1 C4_3 H4A_3 109.5 . . ?
P1_1 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
P1_1 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
P2_1 C5_3 H5A_3 109.5 . . ?
P2_1 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
P2_1 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
P2_1 C6_3 H6A_3 109.5 . . ?
P2_1 C6_3 H6B_3 109.5 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
P2_1 C6_3 H6C_3 109.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
P3_1 C7_3 H7A_3 109.5 . . ?
P3_1 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
P3_1 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
P3_1 C8_3 H8A_3 109.5 . . ?
P3_1 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
P3_1 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
P4_1 C9_3 H9A_3 109.5 . . ?
P4_1 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
P4_1 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
P4_1 C10_3 H10A_3 109.5 . . ?
P4_1 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
P4_1 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
Cl1_4 C1_4 Cl2_4 111.6(3) . . ?
Cl1_4 C1_4 H1A_4 109.3 . . ?
Cl2_4 C1_4 H1A_4 109.3 . . ?
Cl1_4 C1_4 H1B_4 109.3 . . ?
Cl2_4 C1_4 H1B_4 109.3 . . ?
H1A_4 C1_4 H1B_4 108.0 . . ?

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
Pt1_1 B1_1 C1_2 C2_2 -23.6(6) . . . . ?
Pt2_1 B1_1 C1_2 C2_2 157.3(3) . . . . ?
Pt1_1 B1_1 C1_2 C6_2 159.4(3) . . . . ?
Pt2_1 B1_1 C1_2 C6_2 -19.8(5) . . . . ?
C6_2 C1_2 C2_2 C3_2 0.8(6) . . . . ?
B1_1 C1_2 C2_2 C3_2 -176.3(4) . . . . ?
C6_2 C1_2 C2_2 C7_2 179.3(4) . . . . ?
B1_1 C1_2 C2_2 C7_2 2.1(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 0.4(7) . . . . ?
C7_2 C2_2 C3_2 C4_2 -178.1(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 -1.1(7) . . . . ?
C2_2 C3_2 C4_2 C8_2 179.0(4) . . . . ?
C3_2 C4_2 C5_2 C6_2 0.5(7) . . . . ?
C8_2 C4_2 C5_2 C6_2 -179.7(4) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.8(6) . . . . ?
C4_2 C5_2 C6_2 C9_2 -176.9(4) . . . . ?
C2_2 C1_2 C6_2 C5_2 -1.4(6) . . . . ?
B1_1 C1_2 C6_2 C5_2 175.7(4) . . . . ?
C2_2 C1_2 C6_2 C9_2 176.1(4) . . . . ?
B1_1 C1_2 C6_2 C9_2 -6.8(6) . . . . ?
C3_3 P1_1 C1_3 P2_1 96.7(3) . . . . ?
C4_3 P1_1 C1_3 P2_1 -155.2(2) . . . . ?
Pt1_1 P1_1 C1_3 P2_1 -28.8(3) . . . . ?
C5_3 P2_1 C1_3 P1_1 -175.8(2) . . . . ?
C6_3 P2_1 C1_3 P1_1 -67.8(3) . . . . ?
Pt2_1 P2_1 C1_3 P1_1 58.0(3) . . . . ?
C7_3 P3_1 C2_3 P4_1 -171.3(2) . . . . ?
C8_3 P3_1 C2_3 P4_1 -64.8(3) . . . . ?
Pt1_1 P3_1 C2_3 P4_1 58.4(3) . . . . ?
C10_3 P4_1 C2_3 P3_1 -152.6(2) . . . . ?
C9_3 P4_1 C2_3 P3_1 99.9(3) . . . . ?
Pt2_1 P4_1 C2_3 P3_1 -27.0(3) . . . . ?

_refine_diff_density_max         1.152
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.078


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,slowly decomposes in solution'
####################################################################### 
# 
# 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_test_a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2042877'
loop_
_audit_author_name
_audit_author_address
'Merle Arrowsmith'
;Universitaet Wuerzburg
Germany
;
_audit_update_record             
;
2020-11-06 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_test_a              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       P1_1 Check
RESPONSE: potential disorder which was not modelled
;
_vrf_PLAT336_test_a              
;
PROBLEM: Long Bond Distance for ..... C1_61    -Cl1_61         1.890 Ang.
RESPONSE: disordered solvent
;
_vrf_PLAT911_test_a              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: reflections affected by beamstop
;
_vrf_PLAT934_test_a              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check
RESPONSE: list file indicates no (Iobs-Icalc)/Sigma(W) > 10 Outliers...
;
_vrf_PLAT977_test_a              
;
PROBLEM: Check Negative Difference Density on H8AB_1           -0.33 eA-3
RESPONSE: proximity of Pt
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        4-I(I)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H32 B Cl4 I3 P4 Pt2'
_chemical_formula_sum            'C12 H32 B Cl4 I3 P4 Pt2'
_chemical_formula_weight         1223.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.9329(9)
_cell_length_b                   15.7221(9)
_cell_length_c                   26.2447(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.570(2)
_cell_angle_gamma                90
_cell_volume                     6142.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      28.23


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide microloop (MicroMounts of MiTeGen) and transferred to stream of cold 
nitrogen (Bruker Kryoflex2).
;
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.647
_exptl_crystal_F_000             4416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    12.674
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4941
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'CMOS area detector (Photon II)'
_diffrn_detector_area_resol_mean 7.5
_diffrn_reflns_number            141680
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12098
_reflns_number_gt                10810
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;

 Refinement of F² against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F², conventional R-factors R are based on F, 
with F set to zero for negative F². The threshold expression of F² > 
2sigma(F²) is used only for calculating R-factors(gt) etc. and is not 
relevant to the choice of reflections for refinement. R-factors based on F² 
are statistically about twice as large as those based on F, and R-factors 
based on ALL data will be even larger.

The asymmetric unit contains two A-Frame molecules and four DCM molecules, three of which are twofold disordered.
The first (RESI 0, 31 and 32) was modelled with only the H and Cl atoms disordered in a 88:12 ratio, 
and with SADI restraints on the C-Cl bond lengths,
the second and third (RESI 51, 51 and RESI 61, 62) as twofold disordered over all atoms in a 55:45 and 53:47 ratio, respectively.
In all three disordered DCM molecules the ADPs were restrained to similarity using SIMU 0.005.
  


;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+24.1508P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12098
_refine_ls_number_parameters     560
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 1.0196(5) 0.4530(4) 0.6209(4) 0.064(3) Uani 1 1 d . . . . .
H1A_1 H 1.001513 0.452996 0.584176 0.095 Uiso 1 1 calc R U . . .
H1B_1 H 0.970215 0.431200 0.639614 0.095 Uiso 1 1 calc R U . . .
H1C_1 H 1.072506 0.416572 0.627654 0.095 Uiso 1 1 calc R U . . .
C2_1 C 1.0852(5) 0.5455(6) 0.7083(3) 0.060(2) Uani 1 1 d . . . . .
H2A_1 H 1.102635 0.600720 0.723344 0.089 Uiso 1 1 calc R U . . .
H2B_1 H 1.137032 0.507124 0.710980 0.089 Uiso 1 1 calc R U . . .
H2C_1 H 1.036721 0.521013 0.726732 0.089 Uiso 1 1 calc R U . . .
C3_1 C 1.1485(3) 0.5784(3) 0.6094(2) 0.0209(11) Uani 1 1 d . . . . .
H3A_1 H 1.191376 0.532241 0.619539 0.025 Uiso 1 1 calc R U . . .
H3AB_1 H 1.132986 0.572488 0.572146 0.025 Uiso 1 1 calc R U . . .
C4_1 C 1.2765(4) 0.6638(4) 0.6783(3) 0.0406(17) Uani 1 1 d . . . . .
H4A_1 H 1.319548 0.710745 0.683051 0.061 Uiso 1 1 calc R U . . .
H4B_1 H 1.309154 0.609893 0.676804 0.061 Uiso 1 1 calc R U . . .
H4C_1 H 1.238523 0.662439 0.707107 0.061 Uiso 1 1 calc R U . . .
C5_1 C 1.2859(4) 0.6768(4) 0.5703(3) 0.0429(17) Uani 1 1 d . . . . .
H5A_1 H 1.329049 0.723439 0.575872 0.064 Uiso 1 1 calc R U . . .
H5B_1 H 1.252852 0.683269 0.536760 0.064 Uiso 1 1 calc R U . . .
H5C_1 H 1.318027 0.622375 0.571669 0.064 Uiso 1 1 calc R U . . .
C6_1 C 0.7457(4) 0.7752(4) 0.5881(3) 0.0414(16) Uani 1 1 d . . . . .
H6A_1 H 0.758374 0.766285 0.552468 0.062 Uiso 1 1 calc R U . . .
H6B_1 H 0.710772 0.827540 0.590840 0.062 Uiso 1 1 calc R U . . .
H6C_1 H 0.711153 0.726840 0.599749 0.062 Uiso 1 1 calc R U . . .
C7_1 C 0.8165(4) 0.8196(4) 0.6893(2) 0.0375(16) Uani 1 1 d . . . . .
H7A_1 H 0.869895 0.832799 0.712154 0.056 Uiso 1 1 calc R U . . .
H7B_1 H 0.781960 0.774556 0.704510 0.056 Uiso 1 1 calc R U . . .
H7C_1 H 0.779205 0.870718 0.684454 0.056 Uiso 1 1 calc R U . . .
C8_1 C 0.9003(4) 0.8788(3) 0.6001(2) 0.0255(12) Uani 1 1 d . . . . .
H8A_1 H 0.893541 0.872185 0.562496 0.031 Uiso 1 1 calc R U . . .
H8AB_1 H 0.863131 0.928206 0.608539 0.031 Uiso 1 1 calc R U . . .
C9_1 C 1.0151(4) 0.9593(4) 0.6791(2) 0.0330(14) Uani 1 1 d . . . . .
H9A_1 H 1.073608 0.985667 0.688338 0.049 Uiso 1 1 calc R U . . .
H9B_1 H 1.002065 0.917460 0.705148 0.049 Uiso 1 1 calc R U . . .
H9C_1 H 0.968360 1.003244 0.676939 0.049 Uiso 1 1 calc R U . . .
C10_1 C 1.0347(4) 0.9929(4) 0.5737(2) 0.0328(14) Uani 1 1 d . . . . .
H10A_1 H 1.091245 1.021951 0.584136 0.049 Uiso 1 1 calc R U . . .
H10B_1 H 0.984837 1.033364 0.573914 0.049 Uiso 1 1 calc R U . . .
H10C_1 H 1.037419 0.969892 0.539109 0.049 Uiso 1 1 calc R U . . .
B1_1 B 1.0197(4) 0.7253(4) 0.5905(2) 0.0191(12) Uani 1 1 d . . . . .
P1_1 P 1.04645(9) 0.55971(9) 0.64155(6) 0.0225(3) Uani 1 1 d . . . . .
P2_1 P 1.20742(9) 0.67902(9) 0.61979(6) 0.0211(3) Uani 1 1 d . . . . .
P3_1 P 0.85094(9) 0.78411(9) 0.62784(6) 0.0247(3) Uani 1 1 d . . . . .
P4_1 P 1.01734(9) 0.90683(9) 0.61768(5) 0.0210(3) Uani 1 1 d . . . . .
I11_1 I 0.81833(3) 0.57406(3) 0.68739(2) 0.03438(10) Uani 1 1 d . . . . .
I12_1 I 1.26121(3) 0.90152(2) 0.65022(2) 0.03071(9) Uani 1 1 d . . . . .
I13_1 I 0.99241(3) 0.71269(2) 0.50449(2) 0.02857(9) Uani 1 1 d . . . . .
Pt1_1 Pt 0.93761(2) 0.66355(2) 0.63189(2) 0.01801(5) Uani 1 1 d . . . . .
Pt2_1 Pt 1.11928(2) 0.79830(2) 0.61667(2) 0.01689(5) Uani 1 1 d . . . . .
C1_2 C 0.4687(4) 1.0223(4) 0.4185(3) 0.0408(17) Uani 1 1 d . . . . .
H1A_2 H 0.472985 1.003945 0.454330 0.061 Uiso 1 1 calc R U . . .
H1B_2 H 0.408642 1.045590 0.409413 0.061 Uiso 1 1 calc R U . . .
H1C_2 H 0.513926 1.066194 0.413897 0.061 Uiso 1 1 calc R U . . .
C2_2 C 0.4976(4) 0.9786(4) 0.3157(2) 0.0381(16) Uani 1 1 d . . . . .
H2A_2 H 0.514928 0.934739 0.291826 0.057 Uiso 1 1 calc R U . . .
H2B_2 H 0.543428 1.023327 0.318429 0.057 Uiso 1 1 calc R U . . .
H2C_2 H 0.439703 1.003156 0.303181 0.057 Uiso 1 1 calc R U . . .
C3_2 C 0.6036(3) 0.9024(3) 0.4007(2) 0.0224(12) Uani 1 1 d . . . . .
H3A_2 H 0.643028 0.950922 0.393598 0.027 Uiso 1 1 calc R U . . .
H3AB_2 H 0.605281 0.896636 0.438373 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.7529(4) 0.7939(4) 0.4200(2) 0.0334(14) Uani 1 1 d . . . . .
H4A_2 H 0.791020 0.748960 0.407520 0.050 Uiso 1 1 calc R U . . .
H4B_2 H 0.734640 0.778440 0.453788 0.050 Uiso 1 1 calc R U . . .
H4C_2 H 0.786437 0.847517 0.422331 0.050 Uiso 1 1 calc R U . . .
C5_2 C 0.6987(4) 0.8412(4) 0.3169(2) 0.0343(15) Uani 1 1 d . . . . .
H5A_2 H 0.734982 0.795433 0.303654 0.051 Uiso 1 1 calc R U . . .
H5B_2 H 0.736303 0.891668 0.323567 0.051 Uiso 1 1 calc R U . . .
H5C_2 H 0.648989 0.854998 0.291622 0.051 Uiso 1 1 calc R U . . .
C6_2 C 0.1928(4) 0.7025(4) 0.3904(3) 0.0364(15) Uani 1 1 d . . . . .
H6A_2 H 0.201831 0.702987 0.427770 0.055 Uiso 1 1 calc R U . . .
H6B_2 H 0.159553 0.651194 0.379158 0.055 Uiso 1 1 calc R U . . .
H6C_2 H 0.158526 0.752976 0.378710 0.055 Uiso 1 1 calc R U . . .
C7_2 C 0.2736(4) 0.6826(4) 0.2966(2) 0.0347(14) Uani 1 1 d . . . . .
H7A_2 H 0.329160 0.680238 0.279101 0.052 Uiso 1 1 calc R U . . .
H7B_2 H 0.235164 0.728264 0.281788 0.052 Uiso 1 1 calc R U . . .
H7C_2 H 0.241951 0.628147 0.292405 0.052 Uiso 1 1 calc R U . . .
C8_2 C 0.3519(4) 0.6051(3) 0.3890(2) 0.0233(12) Uani 1 1 d . . . . .
H8A_2 H 0.310992 0.557521 0.378525 0.028 Uiso 1 1 calc R U . . .
H8AB_2 H 0.354765 0.608346 0.426763 0.028 Uiso 1 1 calc R U . . .
C9_2 C 0.4958(4) 0.4929(4) 0.4156(3) 0.0458(18) Uani 1 1 d . . . . .
H9A_2 H 0.550586 0.465158 0.405784 0.069 Uiso 1 1 calc R U . . .
H9B_2 H 0.447106 0.451033 0.415302 0.069 Uiso 1 1 calc R U . . .
H9C_2 H 0.506612 0.516814 0.450035 0.069 Uiso 1 1 calc R U . . .
C10_2 C 0.4439(5) 0.5219(4) 0.3108(3) 0.0448(18) Uani 1 1 d . . . . .
H10A_2 H 0.498579 0.492074 0.302695 0.067 Uiso 1 1 calc R U . . .
H10B_2 H 0.426669 0.563040 0.283705 0.067 Uiso 1 1 calc R U . . .
H10C_2 H 0.395237 0.480700 0.313383 0.067 Uiso 1 1 calc R U . . .
B1_2 B 0.4808(4) 0.7523(4) 0.4087(2) 0.0191(12) Uani 1 1 d . . . . .
P1_2 P 0.48810(9) 0.93170(9) 0.37760(6) 0.0217(3) Uani 1 1 d . . . . .
P2_2 P 0.65402(9) 0.80655(9) 0.37601(6) 0.0221(3) Uani 1 1 d . . . . .
P3_2 P 0.30045(9) 0.70313(9) 0.36365(6) 0.0213(3) Uani 1 1 d . . . . .
P4_2 P 0.46444(10) 0.57712(9) 0.37085(6) 0.0244(3) Uani 1 1 d . . . . .
I1_2 I 0.24822(2) 0.92707(2) 0.33402(2) 0.02926(9) Uani 1 1 d . . . . .
I2_2 I 0.68535(3) 0.59890(3) 0.31598(2) 0.03334(9) Uani 1 1 d . . . . .
I3_2 I 0.49165(3) 0.74868(2) 0.49517(2) 0.02897(9) Uani 1 1 d . . . . .
Pt1_2 Pt 0.38479(2) 0.82439(2) 0.37587(2) 0.01698(5) Uani 1 1 d . . . . .
Pt2_2 Pt 0.56551(2) 0.68671(2) 0.37147(2) 0.01765(5) Uani 1 1 d . . . . .
C1 C 0.7806(4) 0.5705(4) 0.5313(3) 0.0554(15) Uani 1 1 d D U . . .
H1A_31 H 0.826476 0.616143 0.533678 0.066 Uiso 0.882(8) 1 calc R U P A 1
H1B_31 H 0.747088 0.572888 0.562290 0.066 Uiso 0.882(8) 1 calc R U P A 1
H1A_32 H 0.769323 0.567207 0.567869 0.066 Uiso 0.118(8) 1 calc R U P A -1
H1B_32 H 0.818119 0.621951 0.528261 0.066 Uiso 0.118(8) 1 calc R U P A -1
Cl1_31 Cl 0.8330(3) 0.47133(19) 0.52739(19) 0.0556(11) Uani 0.882(8) 1 d D U P
A 1
Cl2_31 Cl 0.7066(2) 0.58621(18) 0.47682(14) 0.0714(10) Uani 0.882(8) 1 d D U P
A 1
Cl1_32 Cl 0.8563(18) 0.4871(14) 0.5239(16) 0.051(4) Uani 0.118(8) 1 d D U P A
-1
Cl2_32 Cl 0.6764(10) 0.6013(14) 0.5019(11) 0.067(2) Uani 0.118(8) 1 d D U P A
-1
C1_4 C 0.2783(4) 0.9133(4) 0.4937(3) 0.0370(15) Uani 1 1 d . . . . .
H1A_4 H 0.314764 0.895093 0.465738 0.044 Uiso 1 1 calc R U . . .
H1AB_4 H 0.311539 0.898308 0.526588 0.044 Uiso 1 1 calc R U . . .
Cl1_4 Cl 0.26221(12) 1.02468(10) 0.49057(7) 0.0450(4) Uani 1 1 d . . . . .
Cl2_4 Cl 0.17487(12) 0.85969(11) 0.48824(7) 0.0468(4) Uani 1 1 d . . . . .
C1_51 C 0.9987(9) 0.8134(8) 0.2946(5) 0.047(2) Uani 0.549(10) 1 d . U P B 1
H1A_51 H 1.045699 0.856007 0.304413 0.056 Uiso 0.549(10) 1 calc R U P B 1
H1AB_51 H 0.952535 0.841720 0.271289 0.056 Uiso 0.549(10) 1 calc R U P B 1
Cl1_51 Cl 0.9496(7) 0.7822(6) 0.3487(4) 0.067(2) Uani 0.549(10) 1 d . U P B 1
Cl2_51 Cl 1.0467(7) 0.7326(7) 0.2613(4) 0.059(2) Uani 0.549(10) 1 d . U P B 1
C1_52 C 0.9331(11) 0.7668(11) 0.2999(7) 0.050(2) Uani 0.451(10) 1 d . U P B 2
H1A_52 H 0.911402 0.816016 0.278800 0.060 Uiso 0.451(10) 1 calc R U P B 2
H1AB_52 H 0.883348 0.725221 0.300171 0.060 Uiso 0.451(10) 1 calc R U P B 2
Cl1_52 Cl 0.9625(8) 0.8007(7) 0.3617(4) 0.0454(16) Uani 0.451(10) 1 d . U P B 2
Cl2_52 Cl 1.0263(8) 0.7187(9) 0.2720(5) 0.0494(19) Uani 0.451(10) 1 d . U P B 2
C1_61 C 0.5722(10) 0.7428(11) 0.2026(5) 0.056(2) Uani 0.527(13) 1 d . U P C 1
H1A_61 H 0.625690 0.777731 0.212999 0.067 Uiso 0.527(13) 1 calc R U P C 1
H1AB_61 H 0.590238 0.682173 0.203726 0.067 Uiso 0.527(13) 1 calc R U P C 1
Cl1_61 Cl 0.4818(15) 0.7618(12) 0.2478(9) 0.055(3) Uani 0.527(13) 1 d . U P C 1
Cl2_61 Cl 0.5337(8) 0.7679(8) 0.1458(5) 0.080(2) Uani 0.527(13) 1 d . U P C 1
C1_62 C 0.5183(13) 0.7103(12) 0.2001(6) 0.059(2) Uani 0.473(13) 1 d . U P C 2
H1A_62 H 0.578507 0.688249 0.211981 0.070 Uiso 0.473(13) 1 calc R U P C 2
H1AB_62 H 0.476296 0.661600 0.199953 0.070 Uiso 0.473(13) 1 calc R U P C 2
Cl1_62 Cl 0.4878(16) 0.7798(14) 0.2448(10) 0.053(3) Uani 0.473(13) 1 d . U P C
2
Cl2_62 Cl 0.5231(8) 0.7415(7) 0.1387(4) 0.0536(18) Uani 0.473(13) 1 d . U P C 2


_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_1 P1_1 1.799(7) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 P1_1 1.815(7) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 P2_1 1.820(5) . ?
C3_1 P1_1 1.825(5) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 P2_1 1.798(6) . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5_1 P2_1 1.817(6) . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C6_1 P3_1 1.821(6) . ?
C6_1 H6A_1 0.9800 . ?
C6_1 H6B_1 0.9800 . ?
C6_1 H6C_1 0.9800 . ?
C7_1 P3_1 1.820(6) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 P4_1 1.825(6) . ?
C8_1 P3_1 1.837(6) . ?
C8_1 H8A_1 0.9900 . ?
C8_1 H8AB_1 0.9900 . ?
C9_1 P4_1 1.813(6) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 P4_1 1.811(6) . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
B1_1 Pt2_1 1.958(6) . ?
B1_1 Pt1_1 1.960(6) . ?
B1_1 I13_1 2.270(6) . ?
P1_1 Pt1_1 2.3034(14) . ?
P2_1 Pt2_1 2.2888(14) . ?
P3_1 Pt1_1 2.2928(14) . ?
P4_1 Pt2_1 2.2883(14) . ?
I11_1 Pt1_1 2.7726(4) . ?
I12_1 Pt2_1 2.7575(4) . ?
C1_2 P1_2 1.822(6) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 P1_2 1.799(6) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 P2_2 1.827(5) . ?
C3_2 P1_2 1.841(5) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 P2_2 1.810(6) . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C5_2 P2_2 1.821(6) . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C6_2 P3_2 1.805(5) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 P3_2 1.803(6) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 P3_2 1.824(5) . ?
C8_2 P4_2 1.837(5) . ?
C8_2 H8A_2 0.9900 . ?
C8_2 H8AB_2 0.9900 . ?
C9_2 P4_2 1.807(6) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 P4_2 1.804(6) . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
B1_2 Pt2_2 1.954(6) . ?
B1_2 Pt1_2 1.971(6) . ?
B1_2 I3_2 2.263(6) . ?
P1_2 Pt1_2 2.2842(14) . ?
P2_2 Pt2_2 2.2991(14) . ?
P3_2 Pt1_2 2.2933(14) . ?
P4_2 Pt2_2 2.2897(14) . ?
I1_2 Pt1_2 2.7594(4) . ?
I2_2 Pt2_2 2.7649(4) . ?
C1 Cl2_32 1.749(6) . ?
C1 Cl1_31 1.752(5) . ?
C1 Cl2_31 1.752(5) . ?
C1 Cl1_32 1.752(6) . ?
C1 H1A_31 0.9900 . ?
C1 H1B_31 0.9900 . ?
C1 H1A_32 0.9900 . ?
C1 H1B_32 0.9900 . ?
Cl2_31 Cl2_32 0.86(3) . ?
C1_4 Cl2_4 1.755(6) . ?
C1_4 Cl1_4 1.768(6) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1AB_4 0.9900 . ?
C1_51 Cl1_51 1.722(16) . ?
C1_51 Cl2_51 1.728(16) . ?
C1_51 H1A_51 0.9900 . ?
C1_51 H1AB_51 0.9900 . ?
C1_52 Cl1_52 1.730(18) . ?
C1_52 Cl2_52 1.791(19) . ?
C1_52 H1A_52 0.9900 . ?
C1_52 H1AB_52 0.9900 . ?
C1_61 Cl2_61 1.604(18) . ?
C1_61 Cl1_61 1.89(3) . ?
C1_61 H1A_61 0.9900 . ?
C1_61 H1AB_61 0.9900 . ?
C1_62 Cl2_62 1.69(2) . ?
C1_62 Cl1_62 1.69(3) . ?
C1_62 H1A_62 0.9900 . ?
C1_62 H1AB_62 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1_1 C1_1 H1A_1 109.5 . . ?
P1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
P1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
P1_1 C2_1 H2A_1 109.5 . . ?
P1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
P1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
P2_1 C3_1 P1_1 118.8(3) . . ?
P2_1 C3_1 H3A_1 107.6 . . ?
P1_1 C3_1 H3A_1 107.6 . . ?
P2_1 C3_1 H3AB_1 107.6 . . ?
P1_1 C3_1 H3AB_1 107.6 . . ?
H3A_1 C3_1 H3AB_1 107.0 . . ?
P2_1 C4_1 H4A_1 109.5 . . ?
P2_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
P2_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
P2_1 C5_1 H5A_1 109.5 . . ?
P2_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
P2_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
P3_1 C6_1 H6A_1 109.5 . . ?
P3_1 C6_1 H6B_1 109.5 . . ?
H6A_1 C6_1 H6B_1 109.5 . . ?
P3_1 C6_1 H6C_1 109.5 . . ?
H6A_1 C6_1 H6C_1 109.5 . . ?
H6B_1 C6_1 H6C_1 109.5 . . ?
P3_1 C7_1 H7A_1 109.5 . . ?
P3_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
P3_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
P4_1 C8_1 P3_1 120.1(3) . . ?
P4_1 C8_1 H8A_1 107.3 . . ?
P3_1 C8_1 H8A_1 107.3 . . ?
P4_1 C8_1 H8AB_1 107.3 . . ?
P3_1 C8_1 H8AB_1 107.3 . . ?
H8A_1 C8_1 H8AB_1 106.9 . . ?
P4_1 C9_1 H9A_1 109.5 . . ?
P4_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
P4_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
P4_1 C10_1 H10A_1 109.5 . . ?
P4_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
P4_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
Pt2_1 B1_1 Pt1_1 125.9(3) . . ?
Pt2_1 B1_1 I13_1 118.1(3) . . ?
Pt1_1 B1_1 I13_1 115.9(3) . . ?
C1_1 P1_1 C2_1 102.8(4) . . ?
C1_1 P1_1 C3_1 100.7(3) . . ?
C2_1 P1_1 C3_1 104.7(3) . . ?
C1_1 P1_1 Pt1_1 119.3(2) . . ?
C2_1 P1_1 Pt1_1 111.2(3) . . ?
C3_1 P1_1 Pt1_1 116.30(18) . . ?
C4_1 P2_1 C5_1 104.4(3) . . ?
C4_1 P2_1 C3_1 104.5(3) . . ?
C5_1 P2_1 C3_1 101.9(3) . . ?
C4_1 P2_1 Pt2_1 115.4(2) . . ?
C5_1 P2_1 Pt2_1 113.1(2) . . ?
C3_1 P2_1 Pt2_1 115.93(18) . . ?
C7_1 P3_1 C6_1 103.8(3) . . ?
C7_1 P3_1 C8_1 104.7(3) . . ?
C6_1 P3_1 C8_1 101.0(3) . . ?
C7_1 P3_1 Pt1_1 114.3(2) . . ?
C6_1 P3_1 Pt1_1 114.9(2) . . ?
C8_1 P3_1 Pt1_1 116.44(18) . . ?
C10_1 P4_1 C9_1 103.9(3) . . ?
C10_1 P4_1 C8_1 101.7(3) . . ?
C9_1 P4_1 C8_1 104.4(3) . . ?
C10_1 P4_1 Pt2_1 114.9(2) . . ?
C9_1 P4_1 Pt2_1 114.2(2) . . ?
C8_1 P4_1 Pt2_1 116.20(18) . . ?
B1_1 Pt1_1 P3_1 86.58(17) . . ?
B1_1 Pt1_1 P1_1 86.86(17) . . ?
P3_1 Pt1_1 P1_1 169.05(5) . . ?
B1_1 Pt1_1 I11_1 178.02(19) . . ?
P3_1 Pt1_1 I11_1 93.44(4) . . ?
P1_1 Pt1_1 I11_1 93.42(4) . . ?
B1_1 Pt2_1 P4_1 87.34(17) . . ?
B1_1 Pt2_1 P2_1 87.19(17) . . ?
P4_1 Pt2_1 P2_1 172.64(5) . . ?
B1_1 Pt2_1 I12_1 178.05(17) . . ?
P4_1 Pt2_1 I12_1 93.01(4) . . ?
P2_1 Pt2_1 I12_1 92.61(4) . . ?
P1_2 C1_2 H1A_2 109.5 . . ?
P1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
P1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
P1_2 C2_2 H2A_2 109.5 . . ?
P1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
P1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
P2_2 C3_2 P1_2 119.4(3) . . ?
P2_2 C3_2 H3A_2 107.5 . . ?
P1_2 C3_2 H3A_2 107.5 . . ?
P2_2 C3_2 H3AB_2 107.5 . . ?
P1_2 C3_2 H3AB_2 107.5 . . ?
H3A_2 C3_2 H3AB_2 107.0 . . ?
P2_2 C4_2 H4A_2 109.5 . . ?
P2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
P2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
P2_2 C5_2 H5A_2 109.5 . . ?
P2_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
P2_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
P3_2 C6_2 H6A_2 109.5 . . ?
P3_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
P3_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
P3_2 C7_2 H7A_2 109.5 . . ?
P3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
P3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
P3_2 C8_2 P4_2 118.4(3) . . ?
P3_2 C8_2 H8A_2 107.7 . . ?
P4_2 C8_2 H8A_2 107.7 . . ?
P3_2 C8_2 H8AB_2 107.7 . . ?
P4_2 C8_2 H8AB_2 107.7 . . ?
H8A_2 C8_2 H8AB_2 107.1 . . ?
P4_2 C9_2 H9A_2 109.5 . . ?
P4_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
P4_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
P4_2 C10_2 H10A_2 109.5 . . ?
P4_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
P4_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
Pt2_2 B1_2 Pt1_2 124.2(3) . . ?
Pt2_2 B1_2 I3_2 119.4(3) . . ?
Pt1_2 B1_2 I3_2 116.4(3) . . ?
C2_2 P1_2 C1_2 103.9(3) . . ?
C2_2 P1_2 C3_2 105.1(3) . . ?
C1_2 P1_2 C3_2 100.9(3) . . ?
C2_2 P1_2 Pt1_2 112.7(2) . . ?
C1_2 P1_2 Pt1_2 116.8(2) . . ?
C3_2 P1_2 Pt1_2 115.82(18) . . ?
C4_2 P2_2 C5_2 103.9(3) . . ?
C4_2 P2_2 C3_2 101.7(3) . . ?
C5_2 P2_2 C3_2 104.2(3) . . ?
C4_2 P2_2 Pt2_2 112.3(2) . . ?
C5_2 P2_2 Pt2_2 116.7(2) . . ?
C3_2 P2_2 Pt2_2 116.31(17) . . ?
C7_2 P3_2 C6_2 104.1(3) . . ?
C7_2 P3_2 C8_2 105.0(3) . . ?
C6_2 P3_2 C8_2 102.5(3) . . ?
C7_2 P3_2 Pt1_2 111.2(2) . . ?
C6_2 P3_2 Pt1_2 116.5(2) . . ?
C8_2 P3_2 Pt1_2 116.18(18) . . ?
C10_2 P4_2 C9_2 103.5(3) . . ?
C10_2 P4_2 C8_2 104.2(3) . . ?
C9_2 P4_2 C8_2 101.6(3) . . ?
C10_2 P4_2 Pt2_2 115.7(2) . . ?
C9_2 P4_2 Pt2_2 114.2(2) . . ?
C8_2 P4_2 Pt2_2 115.76(17) . . ?
B1_2 Pt1_2 P1_2 87.09(17) . . ?
B1_2 Pt1_2 P3_2 87.45(17) . . ?
P1_2 Pt1_2 P3_2 168.33(5) . . ?
B1_2 Pt1_2 I1_2 177.53(17) . . ?
P1_2 Pt1_2 I1_2 93.00(4) . . ?
P3_2 Pt1_2 I1_2 92.90(4) . . ?
B1_2 Pt2_2 P4_2 87.03(17) . . ?
B1_2 Pt2_2 P2_2 86.20(17) . . ?
P4_2 Pt2_2 P2_2 173.17(5) . . ?
B1_2 Pt2_2 I2_2 177.75(17) . . ?
P4_2 Pt2_2 I2_2 94.27(4) . . ?
P2_2 Pt2_2 I2_2 92.47(4) . . ?
Cl2_32 C1 Cl1_31 127.3(10) . . ?
Cl2_32 C1 Cl2_31 28.4(9) . . ?
Cl1_31 C1 Cl2_31 109.5(4) . . ?
Cl2_32 C1 Cl1_32 135.8(16) . . ?
Cl1_31 C1 Cl1_32 14.5(11) . . ?
Cl2_31 C1 Cl1_32 112.7(14) . . ?
Cl2_32 C1 H1A_31 114.5 . . ?
Cl1_31 C1 H1A_31 109.8 . . ?
Cl2_31 C1 H1A_31 109.8 . . ?
Cl1_32 C1 H1A_31 95.8 . . ?
Cl2_32 C1 H1B_31 82.1 . . ?
Cl1_31 C1 H1B_31 109.8 . . ?
Cl2_31 C1 H1B_31 109.8 . . ?
Cl1_32 C1 H1B_31 119.4 . . ?
H1A_31 C1 H1B_31 108.2 . . ?
Cl2_32 C1 H1A_32 103.2 . . ?
Cl1_31 C1 H1A_32 96.9 . . ?
Cl2_31 C1 H1A_32 130.8 . . ?
Cl1_32 C1 H1A_32 103.2 . . ?
H1A_31 C1 H1A_32 98.4 . . ?
H1B_31 C1 H1A_32 21.1 . . ?
Cl2_32 C1 H1B_32 103.2 . . ?
Cl1_31 C1 H1B_32 117.6 . . ?
Cl2_31 C1 H1B_32 98.3 . . ?
Cl1_32 C1 H1B_32 103.2 . . ?
H1A_31 C1 H1B_32 11.8 . . ?
H1B_31 C1 H1B_32 111.2 . . ?
H1A_32 C1 H1B_32 105.2 . . ?
Cl2_32 Cl2_31 C1 75.6(5) . . ?
Cl2_31 Cl2_32 C1 76.0(6) . . ?
Cl2_4 C1_4 Cl1_4 110.9(3) . . ?
Cl2_4 C1_4 H1A_4 109.5 . . ?
Cl1_4 C1_4 H1A_4 109.5 . . ?
Cl2_4 C1_4 H1AB_4 109.5 . . ?
Cl1_4 C1_4 H1AB_4 109.5 . . ?
H1A_4 C1_4 H1AB_4 108.0 . . ?
Cl1_51 C1_51 Cl2_51 115.4(9) . . ?
Cl1_51 C1_51 H1A_51 108.4 . . ?
Cl2_51 C1_51 H1A_51 108.4 . . ?
Cl1_51 C1_51 H1AB_51 108.4 . . ?
Cl2_51 C1_51 H1AB_51 108.4 . . ?
H1A_51 C1_51 H1AB_51 107.5 . . ?
Cl1_52 C1_52 Cl2_52 111.4(11) . . ?
Cl1_52 C1_52 H1A_52 109.3 . . ?
Cl2_52 C1_52 H1A_52 109.3 . . ?
Cl1_52 C1_52 H1AB_52 109.3 . . ?
Cl2_52 C1_52 H1AB_52 109.3 . . ?
H1A_52 C1_52 H1AB_52 108.0 . . ?
Cl2_61 C1_61 Cl1_61 108.9(11) . . ?
Cl2_61 C1_61 H1A_61 109.9 . . ?
Cl1_61 C1_61 H1A_61 109.9 . . ?
Cl2_61 C1_61 H1AB_61 109.9 . . ?
Cl1_61 C1_61 H1AB_61 109.9 . . ?
H1A_61 C1_61 H1AB_61 108.3 . . ?
Cl2_62 C1_62 Cl1_62 120.5(14) . . ?
Cl2_62 C1_62 H1A_62 107.2 . . ?
Cl1_62 C1_62 H1A_62 107.2 . . ?
Cl2_62 C1_62 H1AB_62 107.2 . . ?
Cl1_62 C1_62 H1AB_62 107.2 . . ?
H1A_62 C1_62 H1AB_62 106.8 . . ?

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
P2_1 C3_1 P1_1 C1_1 -177.6(4) . . . . ?
P2_1 C3_1 P1_1 C2_1 -71.2(4) . . . . ?
P2_1 C3_1 P1_1 Pt1_1 51.9(4) . . . . ?
P1_1 C3_1 P2_1 C4_1 83.6(4) . . . . ?
P1_1 C3_1 P2_1 C5_1 -167.8(4) . . . . ?
P1_1 C3_1 P2_1 Pt2_1 -44.6(4) . . . . ?
P4_1 C8_1 P3_1 C7_1 83.6(4) . . . . ?
P4_1 C8_1 P3_1 C6_1 -168.7(3) . . . . ?
P4_1 C8_1 P3_1 Pt1_1 -43.5(4) . . . . ?
P3_1 C8_1 P4_1 C10_1 172.1(3) . . . . ?
P3_1 C8_1 P4_1 C9_1 -80.1(4) . . . . ?
P3_1 C8_1 P4_1 Pt2_1 46.6(4) . . . . ?
P2_2 C3_2 P1_2 C2_2 -78.0(4) . . . . ?
P2_2 C3_2 P1_2 C1_2 174.2(3) . . . . ?
P2_2 C3_2 P1_2 Pt1_2 47.1(4) . . . . ?
P1_2 C3_2 P2_2 C4_2 -167.6(3) . . . . ?
P1_2 C3_2 P2_2 C5_2 84.6(4) . . . . ?
P1_2 C3_2 P2_2 Pt2_2 -45.3(4) . . . . ?
P4_2 C8_2 P3_2 C7_2 70.6(4) . . . . ?
P4_2 C8_2 P3_2 C6_2 179.1(3) . . . . ?
P4_2 C8_2 P3_2 Pt1_2 -52.7(4) . . . . ?
P3_2 C8_2 P4_2 C10_2 -85.5(4) . . . . ?
P3_2 C8_2 P4_2 C9_2 167.2(4) . . . . ?
P3_2 C8_2 P4_2 Pt2_2 42.8(4) . . . . ?
Cl1_31 C1 Cl2_31 Cl2_32 134.3(17) . . . . ?
Cl1_32 C1 Cl2_31 Cl2_32 149(2) . . . . ?
Cl1_31 C1 Cl2_32 Cl2_31 -58(2) . . . . ?
Cl1_32 C1 Cl2_32 Cl2_31 -42(3) . . . . ?

_refine_diff_density_max         1.104
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.140


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/pentane'
_chemical_properties_physical    
'Air-sensitive,Moisture-sensitive,Heat-sensitive,Light-sensitive,slowly decomposes in solution'
