# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_pibw04
_database_code_depnum_ccdc_archive 'CCDC 1474955'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H36 B Cl F2 N2 P2 Pt'
_chemical_formula_sum            'C21 H36 B Cl F2 N2 P2 Pt'
_chemical_formula_weight         657.81

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'
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'

_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                   17.4058(6)
_cell_length_b                   17.0196(5)
_cell_length_c                   17.2625(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.973(3)
_cell_angle_gamma                90
_cell_volume                     5094.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    72380
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.765
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_T_max  0.4841
_exptl_absorpt_process_details   empirical

_exptl_absorpt_special_details   
;
 'X-SHAPE 2.07 (03-Aug-2005) Stoe & Cie, Darmstadt, Germany'
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            83167
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.677
_diffrn_reflns_theta_max         28.061
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12219
_reflns_number_gt                10171
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+58.8088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         12219
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.010
_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 1.0696(4) 0.7708(4) 0.6472(4) 0.0248(15) Uani 1 1 d . . . . .
C2 C 1.1103(4) 0.7891(4) 0.5819(4) 0.0243(15) Uani 1 1 d . . . . .
C3 C 1.1023(5) 0.7571(5) 0.5074(5) 0.0286(16) Uani 1 1 d . . . . .
H3 H 1.0700 0.7144 0.4906 0.034 Uiso 1 1 calc R U . . .
C4 C 1.1500(5) 0.7989(5) 0.4621(5) 0.0316(17) Uani 1 1 d . . . . .
H4 H 1.1568 0.7899 0.4088 0.038 Uiso 1 1 calc R U . . .
C5 C 1.1861(5) 0.8563(5) 0.5094(5) 0.0334(18) Uani 1 1 d . . . . .
H5 H 1.2214 0.8942 0.4931 0.040 Uiso 1 1 calc R U . . .
C6 C 1.0877(5) 0.8158(4) 0.7163(5) 0.0268(16) Uani 1 1 d . . . . .
C7 C 1.0585(5) 0.8121(5) 0.7898(5) 0.0301(17) Uani 1 1 d . . . . .
H7 H 1.0206 0.7765 0.8050 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0950(5) 0.8692(5) 0.8355(5) 0.0323(18) Uani 1 1 d . . . . .
H8 H 1.0869 0.8804 0.8881 0.039 Uiso 1 1 calc R U . . .
C9 C 1.1461(5) 0.9078(5) 0.7906(5) 0.0321(17) Uani 1 1 d . . . . .
H9 H 1.1786 0.9501 0.8081 0.038 Uiso 1 1 calc R U . . .
C10 C 0.9408(5) 0.8775(5) 0.5628(5) 0.0338(18) Uani 1 1 d . . . . .
H10A H 0.9700 0.8961 0.6111 0.041 Uiso 1 1 calc R U . . .
H10B H 0.9782 0.8706 0.5233 0.041 Uiso 1 1 calc R U . . .
C11 C 0.8838(6) 0.9419(5) 0.5344(6) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.9115 0.9917 0.5302 0.052 Uiso 1 1 calc R U . . .
H11B H 0.8446 0.9479 0.5715 0.052 Uiso 1 1 calc R U . . .
H11C H 0.8588 0.9275 0.4834 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8197(6) 0.7980(5) 0.6397(5) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.7855 0.8386 0.6143 0.049 Uiso 1 1 calc R U . . .
H12B H 0.7896 0.7488 0.6417 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8451(7) 0.8242(7) 0.7225(6) 0.054(3) Uani 1 1 d . . . . .
H13A H 0.8707 0.8754 0.7212 0.065 Uiso 1 1 calc R U . . .
H13B H 0.8810 0.7855 0.7472 0.065 Uiso 1 1 calc R U . . .
H13C H 0.7999 0.8285 0.7523 0.065 Uiso 1 1 calc R U . . .
C14 C 0.8497(5) 0.7470(5) 0.4902(5) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.8120 0.7060 0.5019 0.045 Uiso 1 1 calc R U . . .
H14B H 0.8206 0.7913 0.4648 0.045 Uiso 1 1 calc R U . . .
C15 C 0.9037(6) 0.7133(6) 0.4334(5) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.8732 0.6929 0.3874 0.053 Uiso 1 1 calc R U . . .
H15B H 0.9342 0.6706 0.4587 0.053 Uiso 1 1 calc R U . . .
H15C H 0.9382 0.7547 0.4178 0.053 Uiso 1 1 calc R U . . .
C16 C 1.1600(5) 0.6254(5) 0.7356(5) 0.0311(17) Uani 1 1 d . . . . .
H16A H 1.1889 0.6426 0.6917 0.037 Uiso 1 1 calc R U . . .
H16B H 1.1536 0.6718 0.7689 0.037 Uiso 1 1 calc R U . . .
C17 C 1.2092(5) 0.5652(5) 0.7829(6) 0.040(2) Uani 1 1 d . . . . .
H17A H 1.2590 0.5888 0.8008 0.048 Uiso 1 1 calc R U . . .
H17B H 1.2177 0.5193 0.7505 0.048 Uiso 1 1 calc R U . . .
H17C H 1.1825 0.5488 0.8280 0.048 Uiso 1 1 calc R U . . .
C18 C 1.0199(5) 0.5433(4) 0.7749(5) 0.0294(16) Uani 1 1 d . . . . .
H18A H 0.9757 0.5118 0.7523 0.035 Uiso 1 1 calc R U . . .
H18B H 1.0581 0.5064 0.8005 0.035 Uiso 1 1 calc R U . . .
C19 C 0.9918(6) 0.5972(5) 0.8362(5) 0.0376(19) Uani 1 1 d . . . . .
H19A H 0.9548 0.6349 0.8115 0.045 Uiso 1 1 calc R U . . .
H19B H 1.0357 0.6257 0.8622 0.045 Uiso 1 1 calc R U . . .
H19C H 0.9668 0.5661 0.8745 0.045 Uiso 1 1 calc R U . . .
C20 C 1.0786(5) 0.5134(5) 0.6294(5) 0.0326(18) Uani 1 1 d . . . . .
H20A H 1.1132 0.4741 0.6565 0.039 Uiso 1 1 calc R U . . .
H20B H 1.0284 0.4874 0.6153 0.039 Uiso 1 1 calc R U . . .
C21 C 1.1131(7) 0.5386(6) 0.5545(6) 0.052(3) Uani 1 1 d . . . . .
H21A H 1.1197 0.4923 0.5219 0.063 Uiso 1 1 calc R U . . .
H21B H 1.1634 0.5634 0.5676 0.063 Uiso 1 1 calc R U . . .
H21C H 1.0784 0.5761 0.5262 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5666(4) 0.7002(4) 0.3903(5) 0.0259(15) Uani 1 1 d . . . . .
C23 C 0.5705(4) 0.6626(4) 0.3190(5) 0.0256(15) Uani 1 1 d . . . . .
C24 C 0.5281(5) 0.6775(5) 0.2465(5) 0.0308(17) Uani 1 1 d . . . . .
H24 H 0.4888 0.7159 0.2365 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5552(6) 0.6246(5) 0.1921(5) 0.040(2) Uani 1 1 d . . . . .
H25 H 0.5379 0.6206 0.1385 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6120(6) 0.5798(5) 0.2319(5) 0.038(2) Uani 1 1 d . . . . .
H26 H 0.6399 0.5391 0.2093 0.046 Uiso 1 1 calc R U . . .
C27 C 0.6144(5) 0.6707(4) 0.4545(5) 0.0270(16) Uani 1 1 d . . . . .
C28 C 0.6195(5) 0.6921(5) 0.5331(5) 0.0339(18) Uani 1 1 d . . . . .
H28 H 0.5915 0.7331 0.5551 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6727(5) 0.6431(5) 0.5734(5) 0.0357(19) Uani 1 1 d . . . . .
H29 H 0.6884 0.6443 0.6275 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6987(5) 0.5914(5) 0.5181(5) 0.0359(19) Uani 1 1 d . . . . .
H30 H 0.7356 0.5509 0.5292 0.043 Uiso 1 1 calc R U . . .
C31 C 0.4249(6) 0.6083(4) 0.4741(5) 0.036(2) Uani 1 1 d . . . . .
H31A H 0.4771 0.6019 0.5009 0.044 Uiso 1 1 calc R U . . .
H31B H 0.3874 0.5884 0.5095 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4191(7) 0.5581(5) 0.4013(6) 0.046(2) Uani 1 1 d . . . . .
H32A H 0.4523 0.5801 0.3637 0.056 Uiso 1 1 calc R U . . .
H32B H 0.3655 0.5574 0.3785 0.056 Uiso 1 1 calc R U . . .
H32C H 0.4356 0.5044 0.4147 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3135(5) 0.7213(5) 0.4006(5) 0.0365(19) Uani 1 1 d . . . . .
H33A H 0.2811 0.6764 0.4143 0.044 Uiso 1 1 calc R U . . .
H33B H 0.2875 0.7700 0.4156 0.044 Uiso 1 1 calc R U . . .
C34 C 0.3177(6) 0.7218(6) 0.3126(5) 0.041(2) Uani 1 1 d . . . . .
H34A H 0.3409 0.6726 0.2966 0.049 Uiso 1 1 calc R U . . .
H34B H 0.3493 0.7662 0.2982 0.049 Uiso 1 1 calc R U . . .
H34C H 0.2656 0.7269 0.2866 0.049 Uiso 1 1 calc R U . . .
C35 C 0.3903(5) 0.7521(5) 0.5542(5) 0.0358(19) Uani 1 1 d . . . . .
H35A H 0.4383 0.7449 0.5886 0.043 Uiso 1 1 calc R U . . .
H35B H 0.3806 0.8093 0.5497 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3236(6) 0.7147(5) 0.5939(5) 0.041(2) Uani 1 1 d . . . . .
H36A H 0.3140 0.7452 0.6402 0.049 Uiso 1 1 calc R U . . .
H36B H 0.3372 0.6607 0.6090 0.049 Uiso 1 1 calc R U . . .
H36C H 0.2770 0.7144 0.5576 0.049 Uiso 1 1 calc R U . . .
C37 C 0.6688(5) 0.8291(5) 0.3174(6) 0.0371(19) Uani 1 1 d . . . . .
H37A H 0.6908 0.7923 0.3579 0.045 Uiso 1 1 calc R U . . .
H37B H 0.6516 0.7974 0.2710 0.045 Uiso 1 1 calc R U . . .
C38 C 0.7334(7) 0.8843(6) 0.2957(6) 0.053(3) Uani 1 1 d . . . . .
H38A H 0.7560 0.9110 0.3425 0.063 Uiso 1 1 calc R U . . .
H38B H 0.7120 0.9234 0.2581 0.063 Uiso 1 1 calc R U . . .
H38C H 0.7733 0.8537 0.2726 0.063 Uiso 1 1 calc R U . . .
C39 C 0.6198(5) 0.9493(5) 0.4243(5) 0.0367(19) Uani 1 1 d . . . . .
H39A H 0.6549 0.9857 0.3997 0.044 Uiso 1 1 calc R U . . .
H39B H 0.5756 0.9805 0.4396 0.044 Uiso 1 1 calc R U . . .
C40 C 0.6622(6) 0.9148(5) 0.4966(6) 0.042(2) Uani 1 1 d . . . . .
H40A H 0.6763 0.9569 0.5338 0.051 Uiso 1 1 calc R U . . .
H40B H 0.7090 0.8881 0.4826 0.051 Uiso 1 1 calc R U . . .
H40C H 0.6288 0.8769 0.5201 0.051 Uiso 1 1 calc R U . . .
C41 C 0.5417(6) 0.9361(5) 0.2725(5) 0.040(2) Uani 1 1 d . . . . .
H41A H 0.5058 0.9743 0.2932 0.048 Uiso 1 1 calc R U . . .
H41B H 0.5832 0.9664 0.2504 0.048 Uiso 1 1 calc R U . . .
C42 C 0.4986(6) 0.8895(6) 0.2080(5) 0.041(2) Uani 1 1 d . . . . .
H42A H 0.4572 0.8594 0.2292 0.050 Uiso 1 1 calc R U . . .
H42B H 0.5342 0.8533 0.1853 0.050 Uiso 1 1 calc R U . . .
H42C H 0.4764 0.9255 0.1678 0.050 Uiso 1 1 calc R U . . .
B1 B 1.1846(6) 0.9073(5) 0.6505(6) 0.032(2) Uani 1 1 d . . . . .
B2 B 0.6806(6) 0.5686(5) 0.3698(6) 0.032(2) Uani 1 1 d . . . . .
Cl1 Cl 0.88437(12) 0.59845(11) 0.62802(12) 0.0311(4) Uani 1 1 d . . . . .
Cl2 Cl 0.41471(13) 0.90030(11) 0.41508(13) 0.0368(5) Uani 1 1 d . . . . .
F1 F 1.1588(3) 0.9820(3) 0.6303(3) 0.0423(13) Uani 1 1 d . . . . .
F2 F 1.2637(3) 0.9094(3) 0.6686(3) 0.0420(12) Uani 1 1 d . . . . .
F3 F 0.7562(3) 0.5861(3) 0.3536(3) 0.0429(13) Uani 1 1 d . . . . .
F4 F 0.6737(4) 0.4867(3) 0.3749(3) 0.0461(14) Uani 1 1 d . . . . .
N1 N 1.1635(4) 0.8503(4) 0.5819(4) 0.0274(14) Uani 1 1 d . . . . .
N2 N 1.1425(4) 0.8761(4) 0.7188(4) 0.0263(13) Uani 1 1 d . . . . .
N3 N 0.6222(4) 0.6017(4) 0.3071(4) 0.0330(15) Uani 1 1 d . . . . .
N4 N 0.6643(4) 0.6071(4) 0.4474(4) 0.0304(14) Uani 1 1 d . . . . .
P1 P 0.89955(13) 0.78177(12) 0.58220(12) 0.0294(4) Uani 1 1 d . . . . .
P2 P 1.06392(12) 0.59317(11) 0.69593(12) 0.0251(4) Uani 1 1 d . . . . .
P3 P 0.58440(13) 0.87595(12) 0.35278(13) 0.0295(4) Uani 1 1 d . . . . .
P4 P 0.40681(12) 0.71428(12) 0.45744(12) 0.0279(4) Uani 1 1 d . . . . .
Pt1 Pt 0.98644(2) 0.69146(2) 0.63978(2) 0.02300(7) Uani 1 1 d . . . . .
Pt2 Pt 0.49765(2) 0.79035(2) 0.40248(2) 0.02443(7) 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 C2 1.416(10) . ?
C1 C6 1.430(11) . ?
C1 Pt1 1.976(7) . ?
C2 C3 1.393(11) . ?
C2 N1 1.394(10) . ?
C3 C4 1.385(11) . ?
C4 C5 1.389(12) . ?
C5 N1 1.347(11) . ?
C6 N2 1.399(10) . ?
C6 C7 1.408(11) . ?
C7 C8 1.372(11) . ?
C8 C9 1.392(12) . ?
C9 N2 1.348(10) . ?
C10 C11 1.531(12) . ?
C10 P1 1.824(8) . ?
C12 C13 1.525(14) . ?
C12 P1 1.798(10) . ?
C14 C15 1.526(14) . ?
C14 P1 1.841(9) . ?
C16 C17 1.526(12) . ?
C16 P2 1.835(9) . ?
C18 C19 1.513(11) . ?
C18 P2 1.830(8) . ?
C20 C21 1.533(13) . ?
C20 P2 1.811(8) . ?
C22 C23 1.393(11) . ?
C22 C27 1.420(11) . ?
C22 Pt2 1.971(8) . ?
C23 N3 1.399(10) . ?
C23 C24 1.419(11) . ?
C24 C25 1.412(12) . ?
C25 C26 1.382(13) . ?
C26 N3 1.347(11) . ?
C27 C28 1.400(12) . ?
C27 N4 1.401(10) . ?
C28 C29 1.388(12) . ?
C29 C30 1.402(13) . ?
C30 N4 1.339(11) . ?
C31 C32 1.516(13) . ?
C31 P4 1.849(8) . ?
C33 C34 1.526(12) . ?
C33 P4 1.828(9) . ?
C35 C36 1.537(13) . ?
C35 P4 1.836(9) . ?
C37 C38 1.536(12) . ?
C37 P3 1.824(9) . ?
C39 C40 1.513(13) . ?
C39 P3 1.825(9) . ?
C41 C42 1.513(13) . ?
C41 P3 1.828(9) . ?
B1 F1 1.383(10) . ?
B1 F2 1.386(11) . ?
B1 N2 1.537(12) . ?
B1 N1 1.550(12) . ?
B2 F3 1.401(11) . ?
B2 F4 1.402(10) . ?
B2 N3 1.527(12) . ?
B2 N4 1.539(12) . ?
Cl1 Pt1 2.3750(19) . ?
Cl2 Pt2 2.385(2) . ?
P1 Pt1 2.319(2) . ?
P2 Pt1 2.309(2) . ?
P3 Pt2 2.316(2) . ?
P4 Pt2 2.310(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.2(7) . . ?
C2 C1 Pt1 120.9(6) . . ?
C6 C1 Pt1 121.8(6) . . ?
C3 C2 N1 107.7(7) . . ?
C3 C2 C1 129.2(7) . . ?
N1 C2 C1 122.9(7) . . ?
C4 C3 C2 107.7(7) . . ?
C3 C4 C5 106.9(7) . . ?
N1 C5 C4 109.9(7) . . ?
N2 C6 C7 107.6(7) . . ?
N2 C6 C1 121.3(7) . . ?
C7 C6 C1 131.1(7) . . ?
C8 C7 C6 107.5(7) . . ?
C7 C8 C9 107.5(7) . . ?
N2 C9 C8 110.0(7) . . ?
C11 C10 P1 116.4(7) . . ?
C13 C12 P1 112.8(7) . . ?
C15 C14 P1 113.9(6) . . ?
C17 C16 P2 116.8(6) . . ?
C19 C18 P2 114.9(6) . . ?
C21 C20 P2 114.3(6) . . ?
C23 C22 C27 117.2(7) . . ?
C23 C22 Pt2 121.9(6) . . ?
C27 C22 Pt2 120.8(6) . . ?
C22 C23 N3 123.4(7) . . ?
C22 C23 C24 129.4(7) . . ?
N3 C23 C24 107.1(7) . . ?
C25 C24 C23 107.1(8) . . ?
C26 C25 C24 106.6(8) . . ?
N3 C26 C25 110.8(8) . . ?
C28 C27 N4 107.4(7) . . ?
C28 C27 C22 130.5(7) . . ?
N4 C27 C22 122.0(7) . . ?
C29 C28 C27 108.2(8) . . ?
C28 C29 C30 106.1(8) . . ?
N4 C30 C29 110.5(8) . . ?
C32 C31 P4 115.0(7) . . ?
C34 C33 P4 114.7(6) . . ?
C36 C35 P4 116.4(6) . . ?
C38 C37 P3 116.2(7) . . ?
C40 C39 P3 113.8(6) . . ?
C42 C41 P3 114.0(6) . . ?
F1 B1 F2 109.1(7) . . ?
F1 B1 N2 110.2(8) . . ?
F2 B1 N2 111.5(7) . . ?
F1 B1 N1 109.4(7) . . ?
F2 B1 N1 110.7(8) . . ?
N2 B1 N1 105.9(6) . . ?
F3 B2 F4 108.1(7) . . ?
F3 B2 N3 111.0(7) . . ?
F4 B2 N3 111.0(8) . . ?
F3 B2 N4 109.2(7) . . ?
F4 B2 N4 110.2(7) . . ?
N3 B2 N4 107.3(7) . . ?
C5 N1 C2 107.7(7) . . ?
C5 N1 B1 126.4(7) . . ?
C2 N1 B1 125.5(7) . . ?
C9 N2 C6 107.4(7) . . ?
C9 N2 B1 125.5(7) . . ?
C6 N2 B1 126.8(7) . . ?
C26 N3 C23 108.3(7) . . ?
C26 N3 B2 127.2(7) . . ?
C23 N3 B2 124.5(7) . . ?
C30 N4 C27 107.8(7) . . ?
C30 N4 B2 127.4(7) . . ?
C27 N4 B2 124.6(7) . . ?
C12 P1 C10 107.4(4) . . ?
C12 P1 C14 101.4(5) . . ?
C10 P1 C14 107.0(4) . . ?
C12 P1 Pt1 111.8(3) . . ?
C10 P1 Pt1 114.7(3) . . ?
C14 P1 Pt1 113.4(3) . . ?
C20 P2 C18 102.5(4) . . ?
C20 P2 C16 106.6(4) . . ?
C18 P2 C16 106.7(4) . . ?
C20 P2 Pt1 112.7(3) . . ?
C18 P2 Pt1 112.5(3) . . ?
C16 P2 Pt1 114.9(3) . . ?
C37 P3 C39 106.9(4) . . ?
C37 P3 C41 106.1(5) . . ?
C39 P3 C41 102.7(4) . . ?
C37 P3 Pt2 114.8(3) . . ?
C39 P3 Pt2 111.9(3) . . ?
C41 P3 Pt2 113.5(3) . . ?
C33 P4 C35 105.3(4) . . ?
C33 P4 C31 106.2(4) . . ?
C35 P4 C31 103.8(4) . . ?
C33 P4 Pt2 110.6(3) . . ?
C35 P4 Pt2 110.1(3) . . ?
C31 P4 Pt2 119.8(3) . . ?
C1 Pt1 P2 94.0(2) . . ?
C1 Pt1 P1 91.2(2) . . ?
P2 Pt1 P1 174.74(8) . . ?
C1 Pt1 Cl1 178.3(2) . . ?
P2 Pt1 Cl1 87.61(7) . . ?
P1 Pt1 Cl1 87.13(7) . . ?
C22 Pt2 P4 93.0(2) . . ?
C22 Pt2 P3 91.6(2) . . ?
P4 Pt2 P3 175.00(7) . . ?
C22 Pt2 Cl2 179.0(2) . . ?
P4 Pt2 Cl2 87.76(8) . . ?
P3 Pt2 Cl2 87.68(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
C6 C1 C2 C3 -177.3(8) . . . . ?
Pt1 C1 C2 C3 -1.5(11) . . . . ?
C6 C1 C2 N1 -2.8(11) . . . . ?
Pt1 C1 C2 N1 172.9(6) . . . . ?
N1 C2 C3 C4 -0.3(9) . . . . ?
C1 C2 C3 C4 174.8(8) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C3 C4 C5 N1 1.2(10) . . . . ?
C2 C1 C6 N2 0.9(11) . . . . ?
Pt1 C1 C6 N2 -174.9(5) . . . . ?
C2 C1 C6 C7 -179.6(8) . . . . ?
Pt1 C1 C6 C7 4.7(12) . . . . ?
N2 C6 C7 C8 0.2(9) . . . . ?
C1 C6 C7 C8 -179.4(8) . . . . ?
C6 C7 C8 C9 0.0(9) . . . . ?
C7 C8 C9 N2 -0.2(10) . . . . ?
C27 C22 C23 N3 -4.5(11) . . . . ?
Pt2 C22 C23 N3 175.7(6) . . . . ?
C27 C22 C23 C24 177.8(8) . . . . ?
Pt2 C22 C23 C24 -2.0(12) . . . . ?
C22 C23 C24 C25 178.3(8) . . . . ?
N3 C23 C24 C25 0.3(9) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C24 C25 C26 N3 -0.4(11) . . . . ?
C23 C22 C27 C28 -175.2(8) . . . . ?
Pt2 C22 C27 C28 4.6(12) . . . . ?
C23 C22 C27 N4 0.7(11) . . . . ?
Pt2 C22 C27 N4 -179.5(6) . . . . ?
N4 C27 C28 C29 0.9(9) . . . . ?
C22 C27 C28 C29 177.2(8) . . . . ?
C27 C28 C29 C30 -0.7(10) . . . . ?
C28 C29 C30 N4 0.2(10) . . . . ?
C4 C5 N1 C2 -1.4(9) . . . . ?
C4 C5 N1 B1 -174.4(8) . . . . ?
C3 C2 N1 C5 1.1(9) . . . . ?
C1 C2 N1 C5 -174.4(7) . . . . ?
C3 C2 N1 B1 174.2(7) . . . . ?
C1 C2 N1 B1 -1.3(12) . . . . ?
F1 B1 N1 C5 59.4(11) . . . . ?
F2 B1 N1 C5 -60.9(10) . . . . ?
N2 B1 N1 C5 178.1(7) . . . . ?
F1 B1 N1 C2 -112.4(8) . . . . ?
F2 B1 N1 C2 127.3(8) . . . . ?
N2 B1 N1 C2 6.3(10) . . . . ?
C8 C9 N2 C6 0.3(9) . . . . ?
C8 C9 N2 B1 174.2(7) . . . . ?
C7 C6 N2 C9 -0.3(9) . . . . ?
C1 C6 N2 C9 179.4(7) . . . . ?
C7 C6 N2 B1 -174.1(7) . . . . ?
C1 C6 N2 B1 5.6(12) . . . . ?
F1 B1 N2 C9 -62.9(10) . . . . ?
F2 B1 N2 C9 58.4(11) . . . . ?
N1 B1 N2 C9 178.9(7) . . . . ?
F1 B1 N2 C6 109.8(8) . . . . ?
F2 B1 N2 C6 -128.9(8) . . . . ?
N1 B1 N2 C6 -8.4(11) . . . . ?
C25 C26 N3 C23 0.6(10) . . . . ?
C25 C26 N3 B2 -178.2(8) . . . . ?
C22 C23 N3 C26 -178.7(8) . . . . ?
C24 C23 N3 C26 -0.6(9) . . . . ?
C22 C23 N3 B2 0.2(12) . . . . ?
C24 C23 N3 B2 178.4(7) . . . . ?
F3 B2 N3 C26 66.1(11) . . . . ?
F4 B2 N3 C26 -54.2(12) . . . . ?
N4 B2 N3 C26 -174.6(8) . . . . ?
F3 B2 N3 C23 -112.7(9) . . . . ?
F4 B2 N3 C23 127.1(8) . . . . ?
N4 B2 N3 C23 6.7(11) . . . . ?
C29 C30 N4 C27 0.3(10) . . . . ?
C29 C30 N4 B2 175.1(8) . . . . ?
C28 C27 N4 C30 -0.7(9) . . . . ?
C22 C27 N4 C30 -177.4(7) . . . . ?
C28 C27 N4 B2 -175.7(7) . . . . ?
C22 C27 N4 B2 7.6(12) . . . . ?
F3 B2 N4 C30 -64.0(11) . . . . ?
F4 B2 N4 C30 54.7(11) . . . . ?
N3 B2 N4 C30 175.6(8) . . . . ?
F3 B2 N4 C27 110.0(8) . . . . ?
F4 B2 N4 C27 -131.3(8) . . . . ?
N3 B2 N4 C27 -10.4(11) . . . . ?
C13 C12 P1 C10 -70.6(8) . . . . ?
C13 C12 P1 C14 177.3(7) . . . . ?
C13 C12 P1 Pt1 56.2(8) . . . . ?
C11 C10 P1 C12 -47.6(8) . . . . ?
C11 C10 P1 C14 60.6(8) . . . . ?
C11 C10 P1 Pt1 -172.6(6) . . . . ?
C15 C14 P1 C12 -169.1(7) . . . . ?
C15 C14 P1 C10 78.5(7) . . . . ?
C15 C14 P1 Pt1 -49.1(7) . . . . ?
C21 C20 P2 C18 178.0(7) . . . . ?
C21 C20 P2 C16 -70.0(8) . . . . ?
C21 C20 P2 Pt1 56.9(8) . . . . ?
C19 C18 P2 C20 -173.0(7) . . . . ?
C19 C18 P2 C16 75.1(7) . . . . ?
C19 C18 P2 Pt1 -51.7(7) . . . . ?
C17 C16 P2 C20 -62.4(7) . . . . ?
C17 C16 P2 C18 46.5(7) . . . . ?
C17 C16 P2 Pt1 171.9(6) . . . . ?
C38 C37 P3 C39 -46.2(9) . . . . ?
C38 C37 P3 C41 62.9(8) . . . . ?
C38 C37 P3 Pt2 -171.0(6) . . . . ?
C40 C39 P3 C37 -65.7(8) . . . . ?
C40 C39 P3 C41 -177.1(7) . . . . ?
C40 C39 P3 Pt2 60.8(8) . . . . ?
C42 C41 P3 C37 75.1(8) . . . . ?
C42 C41 P3 C39 -172.8(7) . . . . ?
C42 C41 P3 Pt2 -51.9(8) . . . . ?
C34 C33 P4 C35 158.9(7) . . . . ?
C34 C33 P4 C31 -91.4(7) . . . . ?
C34 C33 P4 Pt2 40.0(7) . . . . ?
C36 C35 P4 C33 52.9(8) . . . . ?
C36 C35 P4 C31 -58.5(8) . . . . ?
C36 C35 P4 Pt2 172.0(6) . . . . ?
C32 C31 P4 C33 53.4(8) . . . . ?
C32 C31 P4 C35 164.2(7) . . . . ?
C32 C31 P4 Pt2 -72.5(8) . . . . ?

_refine_diff_density_max         2.560
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.178

####################################################################### 
# 
# 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_pibw05
_database_code_depnum_ccdc_archive 'CCDC 1474956'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H36 B F2 N3 P2 Pt S'
_chemical_formula_sum            'C22 H36 B F2 N3 P2 Pt S'
_chemical_formula_weight         680.44

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'
S S 0.1246 0.1234 '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'

_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                   9.3599(4)
_cell_length_b                   18.0669(7)
_cell_length_c                   16.1360(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.104(3)
_cell_angle_gamma                90
_cell_volume                     2646.41(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    44352
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      27.81

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.531
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.1839
_exptl_absorpt_correction_T_max  0.5226
_exptl_absorpt_process_details   empirical

_exptl_absorpt_special_details   
;
 'X-SHAPE 2.07 (03-Aug-2005) Stoe & Cie, Darmstadt, Germany'
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            41294
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.722
_diffrn_reflns_theta_max         27.343
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5964
_reflns_number_gt                5486
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+11.2628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         5964
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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 0.7045(4) 0.7010(2) 0.5915(3) 0.0216(8) Uani 1 1 d . . . . .
C2 C 0.7187(4) 0.6681(2) 0.5151(3) 0.0207(8) Uani 1 1 d . . . . .
C3 C 0.6477(5) 0.6835(2) 0.4291(3) 0.0257(8) Uani 1 1 d . . . . .
H3A H 0.5759 0.7208 0.4097 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7009(5) 0.6349(3) 0.3783(3) 0.0288(9) Uani 1 1 d . . . . .
H4A H 0.6734 0.6327 0.3177 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8027(5) 0.5894(3) 0.4326(3) 0.0281(9) Uani 1 1 d . . . . .
H5A H 0.8563 0.5504 0.4145 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7904(4) 0.6723(2) 0.6692(3) 0.0231(8) Uani 1 1 d . . . . .
C7 C 0.7964(5) 0.6927(3) 0.7543(3) 0.0263(8) Uani 1 1 d . . . . .
H7A H 0.7411 0.7309 0.7722 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8981(5) 0.6465(3) 0.8074(3) 0.0289(9) Uani 1 1 d . . . . .
H8A H 0.9251 0.6472 0.8681 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9525(5) 0.5991(2) 0.7543(3) 0.0274(9) Uani 1 1 d . . . . .
H9A H 1.0245 0.5618 0.7736 0.033 Uiso 1 1 calc R U . . .
C10 C 0.3926(5) 0.6050(3) 0.5591(3) 0.0320(10) Uani 1 1 d . . . . .
H26 H 0.292(6) 0.581(3) 0.534(4) 0.040(15) Uiso 1 1 d . . . . .
H27 H 0.451(7) 0.605(4) 0.510(4) 0.056(19) Uiso 1 1 d . . . . .
C11 C 0.4617(8) 0.5621(5) 0.6386(6) 0.101(4) Uani 1 1 d . . . . .
H11C H 0.4889 0.5126 0.6228 0.121 Uiso 1 1 calc R U . . .
H11B H 0.3912 0.5577 0.6743 0.121 Uiso 1 1 calc R U . . .
H11A H 0.5500 0.5880 0.6704 0.121 Uiso 1 1 calc R U . . .
C12 C 0.2400(8) 0.7315(3) 0.4595(5) 0.0543(16) Uani 1 1 d . . . . .
H12B H 0.2217 0.7855 0.4583 0.065 Uiso 1 1 calc R U . . .
H12A H 0.2930 0.7201 0.4149 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1015(8) 0.6933(4) 0.4402(5) 0.0571(16) Uani 1 1 d . . . . .
H13C H 0.1182 0.6404 0.4328 0.069 Uiso 1 1 calc R U . . .
H13B H 0.0383 0.7133 0.3875 0.069 Uiso 1 1 calc R U . . .
H13A H 0.0534 0.7000 0.4873 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2558(8) 0.7218(4) 0.6463(4) 0.0532(15) Uani 1 1 d . . . . .
H14B H 0.1986 0.7672 0.6260 0.064 Uiso 1 1 calc R U . . .
H14A H 0.1845 0.6806 0.6416 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3289(12) 0.7319(4) 0.7376(4) 0.085(3) Uani 1 1 d . . . . .
H15C H 0.3923 0.6892 0.7581 0.102 Uiso 1 1 calc R U . . .
H15B H 0.2541 0.7362 0.7706 0.102 Uiso 1 1 calc R U . . .
H15A H 0.3886 0.7771 0.7448 0.102 Uiso 1 1 calc R U . . .
C16 C 0.8986(5) 0.8456(3) 0.5504(3) 0.0284(9) Uani 1 1 d . . . . .
H24 H 0.923(6) 0.789(3) 0.567(3) 0.025(13) Uiso 1 1 d . . . . .
H25 H 0.969(7) 0.876(4) 0.570(4) 0.045(17) Uiso 1 1 d . . . . .
C17 C 0.8501(6) 0.8538(3) 0.4535(3) 0.0375(11) Uani 1 1 d . . . . .
H17C H 0.9286 0.8361 0.4280 0.045 Uiso 1 1 calc R U . . .
H17B H 0.8300 0.9060 0.4388 0.045 Uiso 1 1 calc R U . . .
H17A H 0.7607 0.8246 0.4315 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8588(5) 0.8805(3) 0.7161(3) 0.0281(9) Uani 1 1 d . . . . .
H22 H 0.897(6) 0.833(3) 0.733(4) 0.033(14) Uiso 1 1 d . . . . .
H23 H 0.944(6) 0.914(3) 0.715(3) 0.032(14) Uiso 1 1 d . . . . .
C19 C 0.7643(6) 0.9076(3) 0.7743(3) 0.0367(11) Uani 1 1 d . . . . .
H19C H 0.8242 0.9103 0.8332 0.044 Uiso 1 1 calc R U . . .
H19B H 0.6823 0.8732 0.7714 0.044 Uiso 1 1 calc R U . . .
H19A H 0.7254 0.9569 0.7558 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6942(5) 0.9621(2) 0.5684(3) 0.0295(9) Uani 1 1 d . . . . .
H20A H 0.6468 0.9596 0.5065 0.035 Uiso 1 1 calc R U . . .
H20B H 0.6183 0.9780 0.5979 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8151(6) 1.0209(3) 0.5827(3) 0.0344(10) Uani 1 1 d . . . . .
H21C H 0.8554 1.0281 0.6441 0.041 Uiso 1 1 calc R U . . .
H21B H 0.7737 1.0676 0.5566 0.041 Uiso 1 1 calc R U . . .
H21A H 0.8938 1.0046 0.5564 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3460(4) 0.9062(2) 0.6299(3) 0.0232(8) Uani 1 1 d . . . . .
B1 B 0.9107(5) 0.5703(3) 0.5937(3) 0.0240(9) Uani 1 1 d . . . . .
F1 F 0.8679(3) 0.49699(13) 0.59731(17) 0.0297(5) Uani 1 1 d . . . . .
F2 F 1.0586(3) 0.57210(15) 0.59129(17) 0.0300(6) Uani 1 1 d . . . . .
S1 S 0.23920(12) 0.96131(6) 0.66684(8) 0.0288(2) Uani 1 1 d . . . . .
N1 N 0.8137(4) 0.60879(19) 0.5141(2) 0.0231(7) Uani 1 1 d . . . . .
N2 N 0.8886(4) 0.61376(19) 0.6717(2) 0.0228(7) Uani 1 1 d . . . . .
N3 N 0.4224(4) 0.8670(2) 0.6031(3) 0.0291(8) Uani 1 1 d . . . . .
P1 P 0.36936(13) 0.70311(8) 0.57601(11) 0.0404(3) Uani 1 1 d . . . . .
P2 P 0.75605(12) 0.86927(6) 0.60538(7) 0.0228(2) Uani 1 1 d . . . . .
Pt1 Pt 0.56603(2) 0.78395(2) 0.59288(2) 0.02213(6) 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 C2 1.404(6) . ?
C1 C6 1.413(6) . ?
C1 Pt1 1.984(4) . ?
C2 N1 1.395(5) . ?
C2 C3 1.412(6) . ?
C3 C4 1.374(6) . ?
C4 C5 1.395(6) . ?
C5 N1 1.340(6) . ?
C6 N2 1.396(5) . ?
C6 C7 1.410(6) . ?
C7 C8 1.391(6) . ?
C8 C9 1.392(6) . ?
C9 N2 1.348(6) . ?
C10 C11 1.504(8) . ?
C10 P1 1.815(5) . ?
C12 C13 1.435(9) . ?
C12 P1 2.038(8) . ?
C14 C15 1.477(9) . ?
C14 P1 1.765(6) . ?
C16 C17 1.525(7) . ?
C16 P2 1.823(4) . ?
C18 C19 1.520(7) . ?
C18 P2 1.822(4) . ?
C20 C21 1.528(7) . ?
C20 P2 1.826(4) . ?
C22 N3 1.162(6) . ?
C22 S1 1.625(4) . ?
B1 F1 1.389(5) . ?
B1 F2 1.394(5) . ?
B1 N2 1.540(6) . ?
B1 N1 1.546(6) . ?
N3 Pt1 2.048(4) . ?
P1 Pt1 2.3135(13) . ?
P2 Pt1 2.3249(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.9(4) . . ?
C2 C1 Pt1 122.1(3) . . ?
C6 C1 Pt1 119.9(3) . . ?
N1 C2 C1 122.2(4) . . ?
N1 C2 C3 106.8(3) . . ?
C1 C2 C3 131.1(4) . . ?
C4 C3 C2 108.0(4) . . ?
C3 C4 C5 107.0(4) . . ?
N1 C5 C4 109.8(4) . . ?
N2 C6 C7 107.4(4) . . ?
N2 C6 C1 122.2(4) . . ?
C7 C6 C1 130.4(4) . . ?
C8 C7 C6 107.6(4) . . ?
C7 C8 C9 106.8(4) . . ?
N2 C9 C8 110.3(4) . . ?
C11 C10 P1 114.7(5) . . ?
C13 C12 P1 112.4(5) . . ?
C15 C14 P1 117.4(6) . . ?
C17 C16 P2 113.9(3) . . ?
C19 C18 P2 113.2(3) . . ?
C21 C20 P2 115.1(3) . . ?
N3 C22 S1 179.7(4) . . ?
F1 B1 F2 108.7(3) . . ?
F1 B1 N2 110.8(4) . . ?
F2 B1 N2 110.1(4) . . ?
F1 B1 N1 110.3(4) . . ?
F2 B1 N1 110.6(4) . . ?
N2 B1 N1 106.4(3) . . ?
C5 N1 C2 108.4(4) . . ?
C5 N1 B1 125.9(4) . . ?
C2 N1 B1 125.6(3) . . ?
C9 N2 C6 108.0(4) . . ?
C9 N2 B1 126.3(4) . . ?
C6 N2 B1 125.6(4) . . ?
C22 N3 Pt1 162.2(4) . . ?
C14 P1 C10 113.4(3) . . ?
C14 P1 C12 103.2(3) . . ?
C10 P1 C12 100.0(2) . . ?
C14 P1 Pt1 113.0(2) . . ?
C10 P1 Pt1 120.87(16) . . ?
C12 P1 Pt1 103.07(19) . . ?
C18 P2 C16 103.2(2) . . ?
C18 P2 C20 105.5(2) . . ?
C16 P2 C20 105.5(2) . . ?
C18 P2 Pt1 111.63(16) . . ?
C16 P2 Pt1 115.92(16) . . ?
C20 P2 Pt1 113.93(16) . . ?
C1 Pt1 N3 175.77(17) . . ?
C1 Pt1 P1 91.44(12) . . ?
N3 Pt1 P1 87.28(12) . . ?
C1 Pt1 P2 90.79(12) . . ?
N3 Pt1 P2 90.62(11) . . ?
P1 Pt1 P2 177.17(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
C6 C1 C2 N1 0.1(6) . . . . ?
Pt1 C1 C2 N1 -178.6(3) . . . . ?
C6 C1 C2 C3 179.1(4) . . . . ?
Pt1 C1 C2 C3 0.4(6) . . . . ?
N1 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 -179.8(4) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 N1 -0.3(5) . . . . ?
C2 C1 C6 N2 0.8(6) . . . . ?
Pt1 C1 C6 N2 179.6(3) . . . . ?
C2 C1 C6 C7 -178.3(4) . . . . ?
Pt1 C1 C6 C7 0.4(6) . . . . ?
N2 C6 C7 C8 0.1(5) . . . . ?
C1 C6 C7 C8 179.3(4) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C7 C8 C9 N2 -0.4(5) . . . . ?
C4 C5 N1 C2 -0.1(5) . . . . ?
C4 C5 N1 B1 177.8(4) . . . . ?
C1 C2 N1 C5 179.7(4) . . . . ?
C3 C2 N1 C5 0.5(5) . . . . ?
C1 C2 N1 B1 1.7(6) . . . . ?
C3 C2 N1 B1 -177.4(4) . . . . ?
F1 B1 N1 C5 -61.2(5) . . . . ?
F2 B1 N1 C5 59.2(5) . . . . ?
N2 B1 N1 C5 178.7(4) . . . . ?
F1 B1 N1 C2 116.4(4) . . . . ?
F2 B1 N1 C2 -123.3(4) . . . . ?
N2 B1 N1 C2 -3.7(5) . . . . ?
C8 C9 N2 C6 0.5(5) . . . . ?
C8 C9 N2 B1 -175.5(4) . . . . ?
C7 C6 N2 C9 -0.4(5) . . . . ?
C1 C6 N2 C9 -179.7(4) . . . . ?
C7 C6 N2 B1 175.7(4) . . . . ?
C1 C6 N2 B1 -3.6(6) . . . . ?
F1 B1 N2 C9 60.1(5) . . . . ?
F2 B1 N2 C9 -60.2(5) . . . . ?
N1 B1 N2 C9 180.0(4) . . . . ?
F1 B1 N2 C6 -115.2(4) . . . . ?
F2 B1 N2 C6 124.5(4) . . . . ?
N1 B1 N2 C6 4.6(5) . . . . ?
C15 C14 P1 C10 93.2(6) . . . . ?
C15 C14 P1 C12 -159.6(5) . . . . ?
C15 C14 P1 Pt1 -49.0(6) . . . . ?
C11 C10 P1 C14 -60.2(6) . . . . ?
C11 C10 P1 C12 -169.5(5) . . . . ?
C11 C10 P1 Pt1 78.7(5) . . . . ?
C19 C18 P2 C16 174.7(4) . . . . ?
C19 C18 P2 C20 64.2(4) . . . . ?
C19 C18 P2 Pt1 -60.1(4) . . . . ?
C17 C16 P2 C18 -164.0(4) . . . . ?
C17 C16 P2 C20 -53.5(4) . . . . ?
C17 C16 P2 Pt1 73.6(4) . . . . ?
C21 C20 P2 C18 52.3(4) . . . . ?
C21 C20 P2 C16 -56.6(4) . . . . ?
C21 C20 P2 Pt1 175.1(3) . . . . ?

_refine_diff_density_max         2.892
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_pibw06
_database_code_depnum_ccdc_archive 'CCDC 1474957'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H36 B F2 I N2 P2 Pt'
_chemical_formula_sum            'C21 H36 B F2 I N2 P2 Pt'
_chemical_formula_weight         749.26

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_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, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   13.4838(7)
_cell_length_b                   14.5951(10)
_cell_length_c                   13.7759(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2711.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38980
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.457
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2832
_exptl_absorpt_correction_T_max  0.6874
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            18705
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         26.795
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2982
_reflns_number_gt                2887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.985

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+2.0315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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 
;
 Flack x determined using 1296 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2982
_refine_ls_number_parameters     160
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.006
_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 0.5000 0.79434(2) 0.74985(2) 0.01692(11) Uani 1 2 d S T P . .
I1 I 0.5000 0.88711(5) 0.58290(6) 0.02762(17) Uani 1 2 d S T P . .
N1 N 0.5000 0.5658(6) 0.9446(6) 0.0180(17) Uani 1 2 d S T P . .
N2 N 0.5000 0.7028(5) 1.0472(7) 0.0183(16) Uani 1 2 d S T P . .
B1 B 0.5000 0.5962(8) 1.0515(9) 0.022(2) Uani 1 2 d S T P . .
F1 F 0.4162(3) 0.5661(3) 1.0996(4) 0.0332(10) Uani 1 1 d . . . . .
C1 C 0.5000 0.7187(6) 0.8703(8) 0.0160(18) Uani 1 2 d S T P . .
C2 C 0.5000 0.6222(7) 0.8622(7) 0.0184(19) Uani 1 2 d S T P . .
C3 C 0.5000 0.5642(7) 0.7807(8) 0.020(2) Uani 1 2 d S T P . .
H3A H 0.5000 0.5830 0.7146 0.024 Uiso 1 2 calc R U P . .
C4 C 0.5000 0.4742(7) 0.8142(8) 0.023(2) Uani 1 2 d S T P . .
H4A H 0.5000 0.4206 0.7751 0.028 Uiso 1 2 calc R U P . .
C5 C 0.5000 0.4768(6) 0.9153(9) 0.023(2) Uani 1 2 d S T P . .
H5A H 0.5000 0.4249 0.9569 0.028 Uiso 1 2 calc R U P . .
C6 C 0.5000 0.7579(7) 0.9633(7) 0.0168(18) Uani 1 2 d S T P . .
C7 C 0.5000 0.8498(8) 0.9949(8) 0.023(2) Uani 1 2 d S T P . .
H7A H 0.5000 0.9021 0.9538 0.028 Uiso 1 2 calc R U P . .
C8 C 0.5000 0.8515(9) 1.0946(9) 0.031(2) Uani 1 2 d S T P . .
H8A H 0.5000 0.9043 1.1349 0.037 Uiso 1 2 calc R U P . .
C9 C 0.5000 0.7589(8) 1.1251(9) 0.025(2) Uani 1 2 d S T P . .
H9A H 0.5000 0.7392 1.1909 0.031 Uiso 1 2 calc R U P . .
P1 P 0.32800(11) 0.79976(10) 0.7488(2) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.2696(6) 0.7413(6) 0.8517(6) 0.0253(17) Uani 1 1 d . . . . .
H10A H 0.2931 0.6771 0.8526 0.030 Uiso 1 1 calc R U . . .
H10B H 0.2930 0.7707 0.9123 0.030 Uiso 1 1 calc R U . . .
C11 C 0.1555(6) 0.7406(7) 0.8529(7) 0.0359(18) Uani 1 1 d . . . . .
H11C H 0.1321 0.7171 0.9156 0.043 Uiso 1 1 calc R U . . .
H11B H 0.1309 0.7011 0.8006 0.043 Uiso 1 1 calc R U . . .
H11A H 0.1306 0.8030 0.8434 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2699(6) 0.7519(6) 0.6411(7) 0.0249(17) Uani 1 1 d . . . . .
H12A H 0.1970 0.7537 0.6494 0.030 Uiso 1 1 calc R U . . .
H12B H 0.2868 0.7908 0.5846 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3141(9) 0.9736(6) 0.8376(9) 0.051(3) Uani 1 1 d . . . . .
H15A H 0.3862 0.9819 0.8343 0.062 Uiso 1 1 calc R U . . .
H15B H 0.2969 0.9418 0.8980 0.062 Uiso 1 1 calc R U . . .
H15C H 0.2816 1.0336 0.8363 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3015(8) 0.6526(6) 0.6192(7) 0.042(2) Uani 1 1 d . . . . .
H13C H 0.2610 0.6282 0.5661 0.050 Uiso 1 1 calc R U . . .
H13B H 0.2922 0.6148 0.6773 0.050 Uiso 1 1 calc R U . . .
H13A H 0.3716 0.6516 0.6002 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2792(5) 0.9165(4) 0.7505(8) 0.0303(14) Uani 1 1 d . . . . .
H14A H 0.2996 0.9480 0.6900 0.036 Uiso 1 1 calc R U . . .
H14B H 0.2058 0.9138 0.7511 0.036 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 C1 1.994(10) . ?
Pt1 P1 2.3206(15) . ?
Pt1 P1 2.3207(15) 3_655 ?
Pt1 I1 2.6689(8) . ?
N1 C5 1.361(12) . ?
N1 C2 1.402(13) . ?
N1 B1 1.538(15) . ?
N2 C9 1.351(14) . ?
N2 C6 1.408(13) . ?
N2 B1 1.556(13) . ?
B1 F1 1.382(8) . ?
B1 F1 1.382(8) 3_655 ?
C1 C6 1.403(13) . ?
C1 C2 1.412(13) . ?
C2 C3 1.407(14) . ?
C3 C4 1.393(14) . ?
C4 C5 1.392(17) . ?
C6 C7 1.410(15) . ?
C7 C8 1.374(17) . ?
C8 C9 1.416(18) . ?
P1 C12 1.818(10) . ?
P1 C14 1.827(6) . ?
P1 C10 1.832(9) . ?
C10 C11 1.539(11) . ?
C12 C13 1.540(13) . ?
C15 C14 1.536(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 P1 91.37(7) . . ?
C1 Pt1 P1 91.37(7) . 3_655 ?
P1 Pt1 P1 176.03(8) . 3_655 ?
C1 Pt1 I1 176.8(3) . . ?
P1 Pt1 I1 88.71(7) . . ?
P1 Pt1 I1 88.71(7) 3_655 . ?
C5 N1 C2 108.6(9) . . ?
C5 N1 B1 124.1(10) . . ?
C2 N1 B1 127.3(9) . . ?
C9 N2 C6 107.8(9) . . ?
C9 N2 B1 125.1(10) . . ?
C6 N2 B1 127.0(9) . . ?
F1 B1 F1 109.7(9) . 3_655 ?
F1 B1 N1 111.6(6) . . ?
F1 B1 N1 111.6(6) 3_655 . ?
F1 B1 N2 109.7(6) . . ?
F1 B1 N2 109.7(6) 3_655 . ?
N1 B1 N2 104.6(9) . . ?
C6 C1 C2 118.6(9) . . ?
C6 C1 Pt1 122.3(7) . . ?
C2 C1 Pt1 119.1(7) . . ?
N1 C2 C3 107.0(9) . . ?
N1 C2 C1 121.4(9) . . ?
C3 C2 C1 131.5(10) . . ?
C4 C3 C2 107.6(10) . . ?
C5 C4 C3 107.8(9) . . ?
N1 C5 C4 108.9(9) . . ?
C1 C6 N2 121.1(9) . . ?
C1 C6 C7 132.0(9) . . ?
N2 C6 C7 106.9(8) . . ?
C8 C7 C6 109.0(10) . . ?
C7 C8 C9 106.3(10) . . ?
N2 C9 C8 110.0(10) . . ?
C12 P1 C14 102.3(4) . . ?
C12 P1 C10 105.5(4) . . ?
C14 P1 C10 105.7(4) . . ?
C12 P1 Pt1 115.0(3) . . ?
C14 P1 Pt1 113.1(2) . . ?
C10 P1 Pt1 114.1(3) . . ?
C11 C10 P1 116.2(6) . . ?
C13 C12 P1 113.8(6) . . ?
C15 C14 P1 113.9(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
C5 N1 B1 F1 -61.5(7) . . . . ?
C2 N1 B1 F1 118.5(7) . . . . ?
C5 N1 B1 F1 61.6(7) . . . 3_655 ?
C2 N1 B1 F1 -118.4(7) . . . 3_655 ?
C5 N1 B1 N2 180.000(4) . . . . ?
C2 N1 B1 N2 0.000(5) . . . . ?
C9 N2 B1 F1 60.3(7) . . . . ?
C6 N2 B1 F1 -119.7(7) . . . . ?
C9 N2 B1 F1 -60.3(7) . . . 3_655 ?
C6 N2 B1 F1 119.7(7) . . . 3_655 ?
C9 N2 B1 N1 180.000(5) . . . . ?
C6 N2 B1 N1 0.000(6) . . . . ?
C5 N1 C2 C3 0.000(4) . . . . ?
B1 N1 C2 C3 180.000(4) . . . . ?
C5 N1 C2 C1 180.000(4) . . . . ?
B1 N1 C2 C1 0.000(6) . . . . ?
C6 C1 C2 N1 0.000(6) . . . . ?
Pt1 C1 C2 N1 180.000(4) . . . . ?
C6 C1 C2 C3 180.000(5) . . . . ?
Pt1 C1 C2 C3 0.000(6) . . . . ?
N1 C2 C3 C4 0.000(4) . . . . ?
C1 C2 C3 C4 180.000(5) . . . . ?
C2 C3 C4 C5 0.000(5) . . . . ?
C2 N1 C5 C4 0.000(4) . . . . ?
B1 N1 C5 C4 180.000(4) . . . . ?
C3 C4 C5 N1 0.000(5) . . . . ?
C2 C1 C6 N2 0.000(6) . . . . ?
Pt1 C1 C6 N2 180.000(4) . . . . ?
C2 C1 C6 C7 180.000(6) . . . . ?
Pt1 C1 C6 C7 0.000(8) . . . . ?
C9 N2 C6 C1 180.000(5) . . . . ?
B1 N2 C6 C1 0.000(7) . . . . ?
C9 N2 C6 C7 0.000(6) . . . . ?
B1 N2 C6 C7 180.000(6) . . . . ?
C1 C6 C7 C8 180.000(7) . . . . ?
N2 C6 C7 C8 0.000(7) . . . . ?
C6 C7 C8 C9 0.000(7) . . . . ?
C6 N2 C9 C8 0.000(6) . . . . ?
B1 N2 C9 C8 180.000(6) . . . . ?
C7 C8 C9 N2 0.000(6) . . . . ?
C12 P1 C10 C11 -51.1(8) . . . . ?
C14 P1 C10 C11 56.8(8) . . . . ?
Pt1 P1 C10 C11 -178.3(6) . . . . ?
C14 P1 C12 C13 177.8(7) . . . . ?
C10 P1 C12 C13 -71.8(7) . . . . ?
Pt1 P1 C12 C13 54.9(8) . . . . ?
C12 P1 C14 C15 178.2(7) . . . . ?
C10 P1 C14 C15 68.0(8) . . . . ?
Pt1 P1 C14 C15 -57.6(8) . . . . ?

_refine_diff_density_max         1.607
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.137

####################################################################### 
# 
# 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_pibw07
_database_code_depnum_ccdc_archive 'CCDC 1474958'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H36 B F2 N3 O2 P2 Pt'
_chemical_formula_sum            'C21 H36 B F2 N3 O2 P2 Pt'
_chemical_formula_weight         668.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.6174(6)
_cell_length_b                   16.8233(8)
_cell_length_c                   16.3882(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.184(5)
_cell_angle_gamma                90
_cell_volume                     2581.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17991
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      26.22


_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_T_max  0.8289
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            33380
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_av_R_equivalents  0.1517
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.759
_diffrn_reflns_theta_max         26.067
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5044
_reflns_number_gt                3510
_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5044
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0560
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.013
_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 -0.00512(4) 0.20624(2) 0.63361(2) 0.01257(7) Uani 1 1 d . . . . .
B1 B -0.3484(9) 0.4300(5) 0.6461(6) 0.014(2) Uani 1 1 d . . . . .
F1 F -0.4864(5) 0.4277(3) 0.6602(3) 0.0280(12) Uani 1 1 d . . . . .
F2 F -0.3146(5) 0.5086(2) 0.6331(3) 0.0278(12) Uani 1 1 d . . . . .
N1 N -0.2413(7) 0.3941(4) 0.7209(4) 0.0179(15) Uani 1 1 d . . . . .
N2 N -0.3411(7) 0.3792(3) 0.5684(4) 0.0173(15) Uani 1 1 d . . . . .
N3 N 0.1358(9) 0.1199(5) 0.6235(6) 0.026(2) Uani 1 1 d . . . . .
O1 O 0.2431(6) 0.1043(3) 0.6784(4) 0.0318(16) Uani 1 1 d . . . . .
O2 O 0.1149(7) 0.0757(4) 0.5573(4) 0.0360(17) Uani 1 1 d . . . . .
P1 P -0.1596(3) 0.10817(13) 0.66067(15) 0.0143(5) Uani 1 1 d . . . . .
P2 P 0.1635(2) 0.30252(16) 0.62130(13) 0.0150(5) Uani 1 1 d . . . . .
C1 C -0.1419(8) 0.2909(6) 0.6397(5) 0.0176(18) Uani 1 1 d . . . . .
C2 C -0.1445(8) 0.3314(4) 0.7168(5) 0.0153(17) Uani 1 1 d . . . . .
C3 C -0.0645(9) 0.3193(4) 0.7986(5) 0.0181(19) Uani 1 1 d . . . . .
H3A H 0.0082 0.2805 0.8154 0.022 Uiso 1 1 calc R U . . .
C4 C -0.1088(8) 0.3727(4) 0.8503(5) 0.0192(18) Uani 1 1 d . . . . .
H4A H -0.0714 0.3785 0.9088 0.023 Uiso 1 1 calc R U . . .
C5 C -0.2183(9) 0.4167(4) 0.8013(5) 0.0220(19) Uani 1 1 d . . . . .
H5A H -0.2700 0.4573 0.8219 0.026 Uiso 1 1 calc R U . . .
C6 C -0.2406(8) 0.3183(4) 0.5684(5) 0.0148(18) Uani 1 1 d . . . . .
C7 C -0.2635(8) 0.2912(6) 0.4841(4) 0.0227(16) Uani 1 1 d . . . . .
H7A H -0.2123 0.2499 0.4645 0.027 Uiso 1 1 calc R U . . .
C8 C -0.3739(9) 0.3357(4) 0.4353(5) 0.023(2) Uani 1 1 d . . . . .
H8A H -0.4115 0.3307 0.3766 0.027 Uiso 1 1 calc R U . . .
C9 C -0.4185(9) 0.3887(4) 0.4891(5) 0.0211(19) Uani 1 1 d . . . . .
H9A H -0.4931 0.4264 0.4725 0.025 Uiso 1 1 calc R U . . .
C10 C -0.3186(9) 0.1452(5) 0.6919(6) 0.021(2) Uani 1 1 d . . . . .
H10A H -0.2884 0.1820 0.7398 0.025 Uiso 1 1 calc R U . . .
H10B H -0.3769 0.1759 0.6448 0.025 Uiso 1 1 calc R U . . .
C11 C -0.4132(9) 0.0789(5) 0.7172(6) 0.028(2) Uani 1 1 d . . . . .
H11C H -0.5038 0.1019 0.7236 0.034 Uiso 1 1 calc R U . . .
H11B H -0.3633 0.0551 0.7704 0.034 Uiso 1 1 calc R U . . .
H11A H -0.4323 0.0379 0.6736 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0665(9) 0.0455(4) 0.7469(5) 0.0183(18) Uani 1 1 d . . . . .
H12A H -0.1344 0.0059 0.7600 0.022 Uiso 1 1 calc R U . . .
H12B H 0.0106 0.0162 0.7289 0.022 Uiso 1 1 calc R U . . .
C13 C -0.0026(10) 0.0921(5) 0.8253(5) 0.028(2) Uani 1 1 d . . . . .
H13C H 0.0467 0.0557 0.8691 0.033 Uiso 1 1 calc R U . . .
H13B H -0.0787 0.1199 0.8447 0.033 Uiso 1 1 calc R U . . .
H13A H 0.0656 0.1311 0.8130 0.033 Uiso 1 1 calc R U . . .
C14 C -0.2249(9) 0.0386(5) 0.5753(5) 0.023(2) Uani 1 1 d . . . . .
H14A H -0.1427 0.0207 0.5529 0.028 Uiso 1 1 calc R U . . .
H14B H -0.2638 -0.0086 0.5984 0.028 Uiso 1 1 calc R U . . .
C15 C -0.3387(10) 0.0706(5) 0.5031(6) 0.034(2) Uani 1 1 d . . . . .
H15C H -0.3693 0.0285 0.4616 0.041 Uiso 1 1 calc R U . . .
H15B H -0.2997 0.1152 0.4769 0.041 Uiso 1 1 calc R U . . .
H15A H -0.4207 0.0889 0.5241 0.041 Uiso 1 1 calc R U . . .
C16 C 0.0848(8) 0.3903(4) 0.5645(6) 0.0195(19) Uani 1 1 d . . . . .
H16A H 0.0258 0.3732 0.5097 0.023 Uiso 1 1 calc R U . . .
H16B H 0.0200 0.4152 0.5962 0.023 Uiso 1 1 calc R U . . .
C17 C 0.1917(9) 0.4539(4) 0.5489(5) 0.022(2) Uani 1 1 d . . . . .
H17C H 0.1391 0.4997 0.5203 0.026 Uiso 1 1 calc R U . . .
H17B H 0.2519 0.4314 0.5138 0.026 Uiso 1 1 calc R U . . .
H17A H 0.2519 0.4710 0.6026 0.026 Uiso 1 1 calc R U . . .
C18 C 0.3002(9) 0.2690(4) 0.5691(5) 0.021(2) Uani 1 1 d . . . . .
H18A H 0.3726 0.3115 0.5728 0.025 Uiso 1 1 calc R U . . .
H18B H 0.3484 0.2219 0.5990 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2429(10) 0.2475(5) 0.4770(5) 0.032(2) Uani 1 1 d . . . . .
H19C H 0.3226 0.2328 0.4519 0.039 Uiso 1 1 calc R U . . .
H19B H 0.1925 0.2933 0.4471 0.039 Uiso 1 1 calc R U . . .
H19A H 0.1769 0.2025 0.4729 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2639(9) 0.3390(5) 0.7229(5) 0.019(2) Uani 1 1 d . . . . .
H20A H 0.3173 0.3872 0.7136 0.023 Uiso 1 1 calc R U . . .
H20B H 0.1952 0.3548 0.7566 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3687(9) 0.2797(5) 0.7732(5) 0.030(2) Uani 1 1 d . . . . .
H21C H 0.4107 0.3020 0.8286 0.036 Uiso 1 1 calc R U . . .
H21B H 0.4446 0.2686 0.7438 0.036 Uiso 1 1 calc R U . . .
H21A H 0.3184 0.2302 0.7797 0.036 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 C1 1.956(9) . ?
Pt1 N3 2.019(8) . ?
Pt1 P1 2.329(2) . ?
Pt1 P2 2.334(2) . ?
B1 F2 1.389(9) . ?
B1 F1 1.398(10) . ?
B1 N1 1.534(10) . ?
B1 N2 1.548(11) . ?
N1 C5 1.342(10) . ?
N1 C2 1.419(9) . ?
N2 C9 1.352(10) . ?
N2 C6 1.409(9) . ?
N3 O1 1.232(10) . ?
N3 O2 1.293(10) . ?
P1 C14 1.823(8) . ?
P1 C12 1.826(8) . ?
P1 C10 1.830(9) . ?
P2 C18 1.814(9) . ?
P2 C16 1.816(8) . ?
P2 C20 1.830(8) . ?
C1 C6 1.406(11) . ?
C1 C2 1.440(11) . ?
C2 C3 1.401(11) . ?
C3 C4 1.368(11) . ?
C4 C5 1.384(11) . ?
C6 C7 1.423(11) . ?
C7 C8 1.392(11) . ?
C8 C9 1.389(12) . ?
C10 C11 1.554(11) . ?
C12 C13 1.511(11) . ?
C14 C15 1.515(12) . ?
C16 C17 1.546(11) . ?
C18 C19 1.527(11) . ?
C20 C21 1.521(11) . ?

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 Pt1 N3 178.2(4) . . ?
C1 Pt1 P1 92.3(3) . . ?
N3 Pt1 P1 88.6(2) . . ?
C1 Pt1 P2 89.3(3) . . ?
N3 Pt1 P2 90.0(2) . . ?
P1 Pt1 P2 173.83(8) . . ?
F2 B1 F1 108.4(6) . . ?
F2 B1 N1 111.1(6) . . ?
F1 B1 N1 110.3(7) . . ?
F2 B1 N2 110.0(7) . . ?
F1 B1 N2 110.1(6) . . ?
N1 B1 N2 107.0(6) . . ?
C5 N1 C2 107.2(6) . . ?
C5 N1 B1 127.1(7) . . ?
C2 N1 B1 125.7(7) . . ?
C9 N2 C6 108.2(7) . . ?
C9 N2 B1 127.4(6) . . ?
C6 N2 B1 124.2(6) . . ?
O1 N3 O2 115.7(8) . . ?
O1 N3 Pt1 124.0(6) . . ?
O2 N3 Pt1 120.2(6) . . ?
C14 P1 C12 104.3(4) . . ?
C14 P1 C10 105.6(4) . . ?
C12 P1 C10 105.9(4) . . ?
C14 P1 Pt1 115.6(3) . . ?
C12 P1 Pt1 109.6(3) . . ?
C10 P1 Pt1 115.0(3) . . ?
C18 P2 C16 105.9(4) . . ?
C18 P2 C20 104.2(4) . . ?
C16 P2 C20 105.4(4) . . ?
C18 P2 Pt1 114.7(3) . . ?
C16 P2 Pt1 113.1(3) . . ?
C20 P2 Pt1 112.8(3) . . ?
C6 C1 C2 115.5(8) . . ?
C6 C1 Pt1 122.1(6) . . ?
C2 C1 Pt1 122.4(6) . . ?
C3 C2 N1 106.6(7) . . ?
C3 C2 C1 130.9(7) . . ?
N1 C2 C1 122.5(7) . . ?
C4 C3 C2 108.4(7) . . ?
C3 C4 C5 107.3(7) . . ?
N1 C5 C4 110.5(7) . . ?
C1 C6 N2 124.9(7) . . ?
C1 C6 C7 128.9(7) . . ?
N2 C6 C7 106.2(7) . . ?
C8 C7 C6 108.3(8) . . ?
C9 C8 C7 106.6(7) . . ?
N2 C9 C8 110.7(7) . . ?
C11 C10 P1 114.1(6) . . ?
C13 C12 P1 113.0(5) . . ?
C15 C14 P1 115.6(6) . . ?
C17 C16 P2 115.6(5) . . ?
C19 C18 P2 113.8(6) . . ?
C21 C20 P2 114.9(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
F2 B1 N1 C5 63.9(11) . . . . ?
F1 B1 N1 C5 -56.4(10) . . . . ?
N2 B1 N1 C5 -176.1(7) . . . . ?
F2 B1 N1 C2 -114.3(8) . . . . ?
F1 B1 N1 C2 125.5(8) . . . . ?
N2 B1 N1 C2 5.8(10) . . . . ?
F2 B1 N2 C9 -60.2(10) . . . . ?
F1 B1 N2 C9 59.2(10) . . . . ?
N1 B1 N2 C9 179.1(7) . . . . ?
F2 B1 N2 C6 113.9(7) . . . . ?
F1 B1 N2 C6 -126.7(7) . . . . ?
N1 B1 N2 C6 -6.8(10) . . . . ?
C5 N1 C2 C3 -0.2(9) . . . . ?
B1 N1 C2 C3 178.2(7) . . . . ?
C5 N1 C2 C1 178.2(8) . . . . ?
B1 N1 C2 C1 -3.4(12) . . . . ?
C6 C1 C2 C3 178.8(8) . . . . ?
Pt1 C1 C2 C3 -3.6(13) . . . . ?
C6 C1 C2 N1 0.9(12) . . . . ?
Pt1 C1 C2 N1 178.4(6) . . . . ?
N1 C2 C3 C4 -0.8(9) . . . . ?
C1 C2 C3 C4 -179.0(9) . . . . ?
C2 C3 C4 C5 1.4(9) . . . . ?
C2 N1 C5 C4 1.1(9) . . . . ?
B1 N1 C5 C4 -177.3(7) . . . . ?
C3 C4 C5 N1 -1.6(9) . . . . ?
C2 C1 C6 N2 -2.0(12) . . . . ?
Pt1 C1 C6 N2 -179.6(6) . . . . ?
C2 C1 C6 C7 179.6(8) . . . . ?
Pt1 C1 C6 C7 2.0(13) . . . . ?
C9 N2 C6 C1 -179.2(8) . . . . ?
B1 N2 C6 C1 5.7(12) . . . . ?
C9 N2 C6 C7 -0.6(9) . . . . ?
B1 N2 C6 C7 -175.7(7) . . . . ?
C1 C6 C7 C8 179.2(8) . . . . ?
N2 C6 C7 C8 0.6(9) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
C6 N2 C9 C8 0.3(9) . . . . ?
B1 N2 C9 C8 175.2(7) . . . . ?
C7 C8 C9 N2 0.1(9) . . . . ?
C14 P1 C10 C11 56.4(7) . . . . ?
C12 P1 C10 C11 -53.8(7) . . . . ?
Pt1 P1 C10 C11 -174.9(5) . . . . ?
C14 P1 C12 C13 179.8(6) . . . . ?
C10 P1 C12 C13 -69.0(7) . . . . ?
Pt1 P1 C12 C13 55.6(7) . . . . ?
C12 P1 C14 C15 164.5(7) . . . . ?
C10 P1 C14 C15 53.2(8) . . . . ?
Pt1 P1 C14 C15 -75.2(7) . . . . ?
C18 P2 C16 C17 -49.6(7) . . . . ?
C20 P2 C16 C17 60.4(7) . . . . ?
Pt1 P2 C16 C17 -176.0(5) . . . . ?
C16 P2 C18 C19 -60.2(6) . . . . ?
C20 P2 C18 C19 -171.1(6) . . . . ?
Pt1 P2 C18 C19 65.2(6) . . . . ?
C18 P2 C20 C21 -54.3(8) . . . . ?
C16 P2 C20 C21 -165.5(7) . . . . ?
Pt1 P2 C20 C21 70.7(7) . . . . ?

_refine_diff_density_max         1.887
_refine_diff_density_min         -3.164
_refine_diff_density_rms         0.185

####################################################################### 
# 
# 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_pibw08
_database_code_depnum_ccdc_archive 'CCDC 1474959'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H39 B F2 N2 P2 Pt'
_chemical_formula_sum            'C22 H39 B F2 N2 P2 Pt'
_chemical_formula_weight         637.39

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'
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'

_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                   11.0980(4)
_cell_length_b                   13.1409(6)
_cell_length_c                   18.4244(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.287(3)
_cell_angle_gamma                90
_cell_volume                     2579.14(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52124
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      26.41

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.590
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3798
_exptl_absorpt_correction_T_max  0.6031
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            33984
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.912
_diffrn_reflns_theta_max         25.981
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10000
_reflns_number_gt                9503
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.999

_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       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+19.9024P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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 
;
 Flack x determined using 4215 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.606(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10000
_refine_ls_number_parameters     555
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Pt1 Pt 0.36822(3) 0.28976(3) 0.31785(2) 0.01639(11) Uani 1 1 d . . . . .
Pt2 Pt 0.61653(4) 0.71034(3) 0.17674(2) 0.01896(12) Uani 1 1 d . . . . .
B1 B 0.0545(13) 0.0888(15) 0.4149(9) 0.042(4) Uani 1 1 d . . . . .
B2 B 1.0040(13) 0.8024(14) 0.0974(7) 0.034(3) Uani 1 1 d . . . . .
F1 F -0.0697(8) 0.0618(9) 0.3838(6) 0.070(3) Uani 1 1 d . . . . .
F2 F 0.0941(8) 0.0506(7) 0.4895(5) 0.051(2) Uani 1 1 d . . . . .
F3 F 1.1123(6) 0.7815(8) 0.1556(4) 0.049(2) Uani 1 1 d . . . . .
F4 F 1.0396(8) 0.8406(7) 0.0353(4) 0.055(2) Uani 1 1 d . . . . .
N1 N 0.0719(8) 0.2056(11) 0.4172(5) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.1380(10) 0.0456(9) 0.3691(6) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.9279(8) 0.7049(9) 0.0750(5) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.9184(10) 0.8785(9) 0.1232(6) 0.034(2) Uani 1 1 d . . . . .
P1 P 0.2068(3) 0.3322(3) 0.21349(17) 0.0229(7) Uani 1 1 d . . . . .
P2 P 0.5380(3) 0.2471(3) 0.41647(18) 0.0222(7) Uani 1 1 d . . . . .
P3 P 0.7595(3) 0.6762(3) 0.29154(18) 0.0214(6) Uani 1 1 d . . . . .
P4 P 0.4655(3) 0.7436(3) 0.0664(2) 0.0285(8) Uani 1 1 d . . . . .
C1 C 0.2500(9) 0.2065(10) 0.3615(5) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.1713(11) 0.2558(10) 0.3998(6) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.1649(13) 0.3574(11) 0.4182(7) 0.031(3) Uani 1 1 d . . . . .
H3A H 0.2214 0.4094 0.4131 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0602(16) 0.3700(16) 0.4458(9) 0.049(5) Uani 1 1 d . . . . .
H4A H 0.0323 0.4313 0.4632 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0057(12) 0.2744(14) 0.4425(7) 0.047(4) Uani 1 1 d . . . . .
H5A H -0.0687 0.2601 0.4564 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2315(11) 0.1013(10) 0.3470(7) 0.028(3) Uani 1 1 d . . . . .
C7 C 0.2888(13) 0.0338(10) 0.3083(7) 0.033(3) Uani 1 1 d . . . . .
H7A H 0.3550 0.0498 0.2869 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2318(16) -0.0608(11) 0.3065(8) 0.047(4) Uani 1 1 d . . . . .
H8A H 0.2518 -0.1214 0.2842 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1402(15) -0.0491(13) 0.3436(9) 0.047(4) Uani 1 1 d . . . . .
H9A H 0.0858 -0.1020 0.3501 0.056 Uiso 1 1 calc R U . . .
C10 C 0.0533(10) 0.2829(13) 0.2150(6) 0.027(3) Uani 1 1 d . . . . .
H10A H 0.0609 0.2084 0.2231 0.032 Uiso 1 1 calc R U . . .
H10B H 0.0318 0.3127 0.2591 0.032 Uiso 1 1 calc R U . . .
C11 C -0.0562(11) 0.3031(12) 0.1442(7) 0.035(3) Uani 1 1 d . . . . .
H11C H -0.1323 0.2702 0.1499 0.042 Uiso 1 1 calc R U . . .
H11B H -0.0359 0.2755 0.0997 0.042 Uiso 1 1 calc R U . . .
H11A H -0.0704 0.3766 0.1380 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1847(12) 0.4697(10) 0.1951(7) 0.032(3) Uani 1 1 d . . . . .
H12A H 0.2560 0.4954 0.1780 0.039 Uiso 1 1 calc R U . . .
H12B H 0.1074 0.4798 0.1531 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1748(13) 0.5328(11) 0.2616(9) 0.040(3) Uani 1 1 d . . . . .
H13C H 0.1683 0.6049 0.2475 0.048 Uiso 1 1 calc R U . . .
H13B H 0.2498 0.5221 0.3042 0.048 Uiso 1 1 calc R U . . .
H13A H 0.1001 0.5123 0.2763 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2324(11) 0.2850(13) 0.1255(6) 0.033(3) Uani 1 1 d . . . . .
H14A H 0.1545 0.2941 0.0838 0.039 Uiso 1 1 calc R U . . .
H14B H 0.2992 0.3259 0.1134 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2701(14) 0.1730(13) 0.1304(8) 0.040(4) Uani 1 1 d . . . . .
H15C H 0.2840 0.1516 0.0824 0.048 Uiso 1 1 calc R U . . .
H15B H 0.2030 0.1319 0.1405 0.048 Uiso 1 1 calc R U . . .
H15A H 0.3476 0.1637 0.1714 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4990(10) 0.2091(14) 0.5028(7) 0.033(3) Uani 1 1 d . . . . .
H16A H 0.4499 0.2647 0.5170 0.040 Uiso 1 1 calc R U . . .
H16B H 0.4437 0.1486 0.4909 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6083(12) 0.1841(12) 0.5712(7) 0.039(3) Uani 1 1 d . . . . .
H17C H 0.5761 0.1603 0.6126 0.047 Uiso 1 1 calc R U . . .
H17B H 0.6595 0.2451 0.5872 0.047 Uiso 1 1 calc R U . . .
H17A H 0.6599 0.1306 0.5578 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6246(12) 0.1376(11) 0.3957(7) 0.033(3) Uani 1 1 d . . . . .
H18A H 0.7055 0.1325 0.4356 0.040 Uiso 1 1 calc R U . . .
H18B H 0.5761 0.0751 0.3982 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6511(12) 0.1415(11) 0.3193(7) 0.038(3) Uani 1 1 d . . . . .
H19C H 0.6941 0.0790 0.3117 0.046 Uiso 1 1 calc R U . . .
H19B H 0.7044 0.2004 0.3176 0.046 Uiso 1 1 calc R U . . .
H19A H 0.5717 0.1477 0.2794 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6578(12) 0.3458(12) 0.4480(8) 0.031(3) Uani 1 1 d . . . . .
H20A H 0.7254 0.3191 0.4910 0.038 Uiso 1 1 calc R U . . .
H20B H 0.6951 0.3612 0.4064 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6080(13) 0.4430(12) 0.4722(8) 0.037(3) Uani 1 1 d . . . . .
H21A H 0.5683 0.4281 0.5123 0.045 Uiso 1 1 calc R U . . .
H21B H 0.5460 0.4731 0.4288 0.045 Uiso 1 1 calc R U . . .
H21C H 0.6774 0.4909 0.4912 0.045 Uiso 1 1 calc R U . . .
C22 C 0.4851(11) 0.3786(10) 0.2687(6) 0.027(3) Uani 1 1 d . . . . .
H22A H 0.4996 0.4453 0.2934 0.032 Uiso 1 1 calc R U . . .
H22B H 0.4439 0.3876 0.2146 0.032 Uiso 1 1 calc R U . . .
H22C H 0.5656 0.3438 0.2754 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7589(11) 0.7519(9) 0.1318(6) 0.023(3) Uani 1 1 d . . . . .
C24 C 0.8194(10) 0.6818(10) 0.0964(7) 0.025(3) Uani 1 1 d . . . . .
C25 C 0.7880(11) 0.5806(9) 0.0746(6) 0.027(2) Uani 1 1 d . . . . .
H25A H 0.7190 0.5438 0.0824 0.033 Uiso 1 1 calc R U . . .
C26 C 0.8746(12) 0.5435(10) 0.0400(7) 0.034(3) Uani 1 1 d . . . . .
H26A H 0.8756 0.4776 0.0189 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9598(12) 0.6216(12) 0.0419(7) 0.033(3) Uani 1 1 d . . . . .
H27A H 1.0306 0.6170 0.0227 0.039 Uiso 1 1 calc R U . . .
C28 C 0.8086(12) 0.8513(11) 0.1422(7) 0.030(3) Uani 1 1 d . . . . .
C29 C 0.7683(13) 0.9374(11) 0.1728(8) 0.039(3) Uani 1 1 d . . . . .
H29A H 0.6955 0.9421 0.1900 0.047 Uiso 1 1 calc R U . . .
C30 C 0.8540(16) 1.0160(13) 0.1736(10) 0.050(4) Uani 1 1 d . . . . .
H30A H 0.8506 1.0834 0.1916 0.061 Uiso 1 1 calc R U . . .
C31 C 0.9442(14) 0.9760(11) 0.1433(8) 0.043(3) Uani 1 1 d . . . . .
H31A H 1.0148 1.0124 0.1374 0.052 Uiso 1 1 calc R U . . .
C32 C 0.9221(10) 0.7105(13) 0.2974(6) 0.026(2) Uani 1 1 d . . . . .
H32A H 0.9466 0.6740 0.2567 0.031 Uiso 1 1 calc R U . . .
H32B H 0.9247 0.7842 0.2869 0.031 Uiso 1 1 calc R U . . .
C33 C 1.0206(12) 0.6882(13) 0.3722(7) 0.040(4) Uani 1 1 d . . . . .
H33C H 1.1037 0.7084 0.3684 0.048 Uiso 1 1 calc R U . . .
H33B H 1.0207 0.6152 0.3832 0.048 Uiso 1 1 calc R U . . .
H33A H 1.0006 0.7266 0.4129 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7674(11) 0.5427(9) 0.3184(7) 0.026(3) Uani 1 1 d . . . . .
H34A H 0.8324 0.5347 0.3674 0.031 Uiso 1 1 calc R U . . .
H34B H 0.6859 0.5228 0.3262 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7970(13) 0.4707(11) 0.2619(8) 0.035(3) Uani 1 1 d . . . . .
H35C H 0.8053 0.4014 0.2823 0.042 Uiso 1 1 calc R U . . .
H35B H 0.8758 0.4912 0.2520 0.042 Uiso 1 1 calc R U . . .
H35A H 0.7289 0.4728 0.2146 0.042 Uiso 1 1 calc R U . . .
C36 C 0.7262(12) 0.7389(12) 0.3716(7) 0.031(3) Uani 1 1 d . . . . .
H36A H 0.6496 0.7083 0.3799 0.038 Uiso 1 1 calc R U . . .
H36B H 0.7965 0.7257 0.4173 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7072(16) 0.8531(14) 0.3622(10) 0.045(4) Uani 1 1 d . . . . .
H37C H 0.6962 0.8823 0.4089 0.055 Uiso 1 1 calc R U . . .
H37B H 0.6323 0.8669 0.3202 0.055 Uiso 1 1 calc R U . . .
H37A H 0.7807 0.8838 0.3513 0.055 Uiso 1 1 calc R U . . .
C38 C 0.5179(14) 0.746(2) -0.0144(9) 0.100(12) Uani 1 1 d . . . . .
H38A H 0.5855 0.7974 -0.0065 0.120 Uiso 1 1 calc R U . . .
H38B H 0.5561 0.6789 -0.0188 0.120 Uiso 1 1 calc R U . . .
C39 C 0.4195(16) 0.769(3) -0.0912(9) 0.134(15) Uani 1 1 d . . . . .
H39C H 0.4549 0.7521 -0.1328 0.161 Uiso 1 1 calc R U . . .
H39B H 0.3979 0.8417 -0.0937 0.161 Uiso 1 1 calc R U . . .
H39A H 0.3438 0.7286 -0.0955 0.161 Uiso 1 1 calc R U . . .
C40 C 0.409(2) 0.8787(18) 0.0662(14) 0.094(8) Uani 1 1 d . . . . .
H40A H 0.4776 0.9250 0.0633 0.113 Uiso 1 1 calc R U . . .
H40B H 0.3384 0.8893 0.0201 0.113 Uiso 1 1 calc R U . . .
C41 C 0.3685(18) 0.9063(15) 0.1290(13) 0.073(6) Uani 1 1 d . . . . .
H41C H 0.3311 0.9744 0.1210 0.088 Uiso 1 1 calc R U . . .
H41B H 0.4404 0.9066 0.1743 0.088 Uiso 1 1 calc R U . . .
H41A H 0.3059 0.8573 0.1356 0.088 Uiso 1 1 calc R U . . .
C42 C 0.3222(15) 0.6679(16) 0.0470(11) 0.056(5) Uani 1 1 d . . . . .
H42A H 0.2833 0.6762 0.0888 0.067 Uiso 1 1 calc R U . . .
H42B H 0.2618 0.6926 -0.0001 0.067 Uiso 1 1 calc R U . . .
C43 C 0.3506(19) 0.5537(15) 0.0382(9) 0.063(5) Uani 1 1 d . . . . .
H43A H 0.4048 0.5279 0.0862 0.075 Uiso 1 1 calc R U . . .
H43B H 0.3931 0.5459 -0.0014 0.075 Uiso 1 1 calc R U . . .
H43C H 0.2718 0.5153 0.0244 0.075 Uiso 1 1 calc R U . . .
C44 C 0.4742(11) 0.6688(10) 0.2289(7) 0.029(3) Uani 1 1 d . . . . .
H44A H 0.4344 0.7304 0.2413 0.035 Uiso 1 1 calc R U . . .
H44B H 0.5121 0.6304 0.2753 0.035 Uiso 1 1 calc R U . . .
H44C H 0.4110 0.6266 0.1940 0.035 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 C1 2.039(11) . ?
Pt1 C22 2.127(12) . ?
Pt1 P2 2.290(3) . ?
Pt1 P1 2.299(3) . ?
Pt2 C23 2.053(12) . ?
Pt2 C44 2.137(11) . ?
Pt2 P4 2.285(3) . ?
Pt2 P3 2.304(3) . ?
B1 F1 1.382(15) . ?
B1 F2 1.411(17) . ?
B1 N2 1.53(2) . ?
B1 N1 1.55(2) . ?
B2 F3 1.395(16) . ?
B2 F4 1.403(15) . ?
B2 N3 1.525(19) . ?
B2 N4 1.54(2) . ?
N1 C5 1.329(19) . ?
N1 C2 1.398(15) . ?
N2 C9 1.33(2) . ?
N2 C6 1.419(16) . ?
N3 C27 1.347(18) . ?
N3 C24 1.402(14) . ?
N4 C31 1.342(18) . ?
N4 C28 1.405(16) . ?
P1 C10 1.830(12) . ?
P1 C14 1.832(13) . ?
P1 C12 1.842(13) . ?
P2 C18 1.830(14) . ?
P2 C16 1.831(13) . ?
P2 C20 1.831(15) . ?
P3 C36 1.816(14) . ?
P3 C34 1.818(12) . ?
P3 C32 1.833(11) . ?
P4 C38 1.744(17) . ?
P4 C42 1.824(16) . ?
P4 C40 1.88(2) . ?
C1 C6 1.412(18) . ?
C1 C2 1.425(16) . ?
C2 C3 1.385(19) . ?
C3 C4 1.40(2) . ?
C4 C5 1.39(3) . ?
C6 C7 1.398(19) . ?
C7 C8 1.391(18) . ?
C8 C9 1.38(2) . ?
C10 C11 1.536(15) . ?
C12 C13 1.508(19) . ?
C14 C15 1.53(2) . ?
C16 C17 1.520(16) . ?
C18 C19 1.517(17) . ?
C20 C21 1.51(2) . ?
C23 C24 1.404(17) . ?
C23 C28 1.409(17) . ?
C24 C25 1.405(17) . ?
C25 C26 1.384(17) . ?
C26 C27 1.39(2) . ?
C28 C29 1.39(2) . ?
C29 C30 1.40(2) . ?
C30 C31 1.38(2) . ?
C32 C33 1.529(16) . ?
C34 C35 1.510(17) . ?
C36 C37 1.52(2) . ?
C38 C39 1.56(2) . ?
C40 C41 1.40(3) . ?
C42 C43 1.55(3) . ?

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 Pt1 C22 177.6(4) . . ?
C1 Pt1 P2 91.9(3) . . ?
C22 Pt1 P2 90.5(3) . . ?
C1 Pt1 P1 91.3(3) . . ?
C22 Pt1 P1 86.3(3) . . ?
P2 Pt1 P1 176.05(12) . . ?
C23 Pt2 C44 177.2(5) . . ?
C23 Pt2 P4 92.7(3) . . ?
C44 Pt2 P4 89.9(3) . . ?
C23 Pt2 P3 90.7(3) . . ?
C44 Pt2 P3 86.7(3) . . ?
P4 Pt2 P3 176.57(12) . . ?
F1 B1 F2 108.3(11) . . ?
F1 B1 N2 111.4(13) . . ?
F2 B1 N2 109.5(12) . . ?
F1 B1 N1 111.6(13) . . ?
F2 B1 N1 108.9(12) . . ?
N2 B1 N1 107.1(11) . . ?
F3 B2 F4 108.5(10) . . ?
F3 B2 N3 109.6(13) . . ?
F4 B2 N3 109.9(10) . . ?
F3 B2 N4 111.2(10) . . ?
F4 B2 N4 110.9(13) . . ?
N3 B2 N4 106.6(10) . . ?
C5 N1 C2 108.0(13) . . ?
C5 N1 B1 127.5(12) . . ?
C2 N1 B1 124.3(11) . . ?
C9 N2 C6 107.1(13) . . ?
C9 N2 B1 128.0(13) . . ?
C6 N2 B1 124.9(12) . . ?
C27 N3 C24 107.9(11) . . ?
C27 N3 B2 127.5(10) . . ?
C24 N3 B2 124.0(11) . . ?
C31 N4 C28 107.9(12) . . ?
C31 N4 B2 127.0(11) . . ?
C28 N4 B2 124.3(11) . . ?
C10 P1 C14 105.7(6) . . ?
C10 P1 C12 105.9(7) . . ?
C14 P1 C12 102.4(7) . . ?
C10 P1 Pt1 114.3(4) . . ?
C14 P1 Pt1 112.3(4) . . ?
C12 P1 Pt1 115.1(4) . . ?
C18 P2 C16 103.4(7) . . ?
C18 P2 C20 104.2(6) . . ?
C16 P2 C20 104.2(7) . . ?
C18 P2 Pt1 113.0(4) . . ?
C16 P2 Pt1 114.4(4) . . ?
C20 P2 Pt1 116.2(5) . . ?
C36 P3 C34 102.8(6) . . ?
C36 P3 C32 105.2(6) . . ?
C34 P3 C32 104.4(7) . . ?
C36 P3 Pt2 114.4(4) . . ?
C34 P3 Pt2 113.9(4) . . ?
C32 P3 Pt2 114.8(4) . . ?
C38 P4 C42 108.8(10) . . ?
C38 P4 C40 100.0(13) . . ?
C42 P4 C40 104.0(11) . . ?
C38 P4 Pt2 115.2(5) . . ?
C42 P4 Pt2 116.9(6) . . ?
C40 P4 Pt2 110.1(7) . . ?
C6 C1 C2 117.5(11) . . ?
C6 C1 Pt1 121.8(8) . . ?
C2 C1 Pt1 120.2(9) . . ?
C3 C2 N1 107.5(12) . . ?
C3 C2 C1 129.9(12) . . ?
N1 C2 C1 122.2(12) . . ?
C2 C3 C4 107.9(15) . . ?
C5 C4 C3 105.8(15) . . ?
N1 C5 C4 110.8(13) . . ?
C7 C6 C1 130.8(11) . . ?
C7 C6 N2 107.0(12) . . ?
C1 C6 N2 122.0(12) . . ?
C8 C7 C6 108.1(13) . . ?
C9 C8 C7 106.3(14) . . ?
N2 C9 C8 111.5(13) . . ?
C11 C10 P1 116.4(9) . . ?
C13 C12 P1 115.2(9) . . ?
C15 C14 P1 112.5(10) . . ?
C17 C16 P2 116.8(9) . . ?
C19 C18 P2 114.6(9) . . ?
C21 C20 P2 113.6(9) . . ?
C24 C23 C28 116.8(11) . . ?
C24 C23 Pt2 122.4(9) . . ?
C28 C23 Pt2 120.5(9) . . ?
N3 C24 C23 123.3(12) . . ?
N3 C24 C25 106.8(11) . . ?
C23 C24 C25 129.9(11) . . ?
C26 C25 C24 108.4(11) . . ?
C25 C26 C27 106.5(12) . . ?
N3 C27 C26 110.4(11) . . ?
C29 C28 N4 107.0(12) . . ?
C29 C28 C23 130.5(12) . . ?
N4 C28 C23 122.4(12) . . ?
C28 C29 C30 108.1(14) . . ?
C31 C30 C29 106.4(15) . . ?
N4 C31 C30 110.6(13) . . ?
C33 C32 P3 116.7(9) . . ?
C35 C34 P3 114.8(9) . . ?
C37 C36 P3 114.1(12) . . ?
C39 C38 P4 117.6(12) . . ?
C41 C40 P4 115.3(17) . . ?
C43 C42 P4 110.9(13) . . ?

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
F1 B1 N1 C5 48.5(18) . . . . ?
F2 B1 N1 C5 -71.0(15) . . . . ?
N2 B1 N1 C5 170.6(11) . . . . ?
F1 B1 N1 C2 -138.8(12) . . . . ?
F2 B1 N1 C2 101.7(14) . . . . ?
N2 B1 N1 C2 -16.7(16) . . . . ?
F1 B1 N2 C9 -47.6(19) . . . . ?
F2 B1 N2 C9 72.2(16) . . . . ?
N1 B1 N2 C9 -169.8(11) . . . . ?
F1 B1 N2 C6 133.8(13) . . . . ?
F2 B1 N2 C6 -106.4(14) . . . . ?
N1 B1 N2 C6 11.6(16) . . . . ?
F3 B2 N3 C27 -66.7(15) . . . . ?
F4 B2 N3 C27 52.4(17) . . . . ?
N4 B2 N3 C27 172.8(11) . . . . ?
F3 B2 N3 C24 103.1(13) . . . . ?
F4 B2 N3 C24 -137.7(11) . . . . ?
N4 B2 N3 C24 -17.4(15) . . . . ?
F3 B2 N4 C31 65.1(17) . . . . ?
F4 B2 N4 C31 -55.8(16) . . . . ?
N3 B2 N4 C31 -175.5(11) . . . . ?
F3 B2 N4 C28 -103.2(13) . . . . ?
F4 B2 N4 C28 135.9(11) . . . . ?
N3 B2 N4 C28 16.3(15) . . . . ?
C5 N1 C2 C3 2.1(13) . . . . ?
B1 N1 C2 C3 -171.8(11) . . . . ?
C5 N1 C2 C1 -171.0(10) . . . . ?
B1 N1 C2 C1 15.0(17) . . . . ?
C6 C1 C2 C3 -176.9(12) . . . . ?
Pt1 C1 C2 C3 -4.5(17) . . . . ?
C6 C1 C2 N1 -5.4(16) . . . . ?
Pt1 C1 C2 N1 166.9(8) . . . . ?
N1 C2 C3 C4 -1.0(14) . . . . ?
C1 C2 C3 C4 171.5(12) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C2 N1 C5 C4 -2.5(14) . . . . ?
B1 N1 C5 C4 171.2(12) . . . . ?
C3 C4 C5 N1 1.8(16) . . . . ?
C2 C1 C6 C7 176.8(12) . . . . ?
Pt1 C1 C6 C7 4.6(17) . . . . ?
C2 C1 C6 N2 0.3(16) . . . . ?
Pt1 C1 C6 N2 -171.9(8) . . . . ?
C9 N2 C6 C7 -0.7(13) . . . . ?
B1 N2 C6 C7 178.2(11) . . . . ?
C9 N2 C6 C1 176.6(11) . . . . ?
B1 N2 C6 C1 -4.6(17) . . . . ?
C1 C6 C7 C8 -176.8(12) . . . . ?
N2 C6 C7 C8 0.1(14) . . . . ?
C6 C7 C8 C9 0.5(15) . . . . ?
C6 N2 C9 C8 1.0(15) . . . . ?
B1 N2 C9 C8 -177.8(12) . . . . ?
C7 C8 C9 N2 -0.9(16) . . . . ?
C14 P1 C10 C11 -52.1(13) . . . . ?
C12 P1 C10 C11 56.1(13) . . . . ?
Pt1 P1 C10 C11 -176.1(10) . . . . ?
C10 P1 C12 C13 75.7(11) . . . . ?
C14 P1 C12 C13 -173.7(10) . . . . ?
Pt1 P1 C12 C13 -51.5(11) . . . . ?
C10 P1 C14 C15 -76.7(10) . . . . ?
C12 P1 C14 C15 172.6(9) . . . . ?
Pt1 P1 C14 C15 48.6(10) . . . . ?
C18 P2 C16 C17 59.1(14) . . . . ?
C20 P2 C16 C17 -49.6(14) . . . . ?
Pt1 P2 C16 C17 -177.6(10) . . . . ?
C16 P2 C18 C19 170.7(10) . . . . ?
C20 P2 C18 C19 -80.6(11) . . . . ?
Pt1 P2 C18 C19 46.4(11) . . . . ?
C18 P2 C20 C21 -177.1(10) . . . . ?
C16 P2 C20 C21 -69.0(11) . . . . ?
Pt1 P2 C20 C21 57.9(11) . . . . ?
C27 N3 C24 C23 -179.2(11) . . . . ?
B2 N3 C24 C23 9.2(17) . . . . ?
C27 N3 C24 C25 0.1(12) . . . . ?
B2 N3 C24 C25 -171.5(10) . . . . ?
C28 C23 C24 N3 3.3(17) . . . . ?
Pt2 C23 C24 N3 -170.6(8) . . . . ?
C28 C23 C24 C25 -175.9(11) . . . . ?
Pt2 C23 C24 C25 10.2(17) . . . . ?
N3 C24 C25 C26 -0.7(13) . . . . ?
C23 C24 C25 C26 178.5(12) . . . . ?
C24 C25 C26 C27 1.1(14) . . . . ?
C24 N3 C27 C26 0.6(14) . . . . ?
B2 N3 C27 C26 171.8(11) . . . . ?
C25 C26 C27 N3 -1.0(14) . . . . ?
C31 N4 C28 C29 1.4(14) . . . . ?
B2 N4 C28 C29 171.5(11) . . . . ?
C31 N4 C28 C23 -176.9(12) . . . . ?
B2 N4 C28 C23 -6.7(18) . . . . ?
C24 C23 C28 C29 177.8(13) . . . . ?
Pt2 C23 C28 C29 -8.2(19) . . . . ?
C24 C23 C28 N4 -4.4(17) . . . . ?
Pt2 C23 C28 N4 169.6(9) . . . . ?
N4 C28 C29 C30 -1.0(15) . . . . ?
C23 C28 C29 C30 177.1(13) . . . . ?
C28 C29 C30 C31 0.2(17) . . . . ?
C28 N4 C31 C30 -1.3(16) . . . . ?
B2 N4 C31 C30 -171.1(12) . . . . ?
C29 C30 C31 N4 0.7(18) . . . . ?
C36 P3 C32 C33 54.0(14) . . . . ?
C34 P3 C32 C33 -53.8(13) . . . . ?
Pt2 P3 C32 C33 -179.3(10) . . . . ?
C36 P3 C34 C35 -178.9(9) . . . . ?
C32 P3 C34 C35 -69.3(10) . . . . ?
Pt2 P3 C34 C35 56.7(10) . . . . ?
C34 P3 C36 C37 -176.7(11) . . . . ?
C32 P3 C36 C37 74.2(12) . . . . ?
Pt2 P3 C36 C37 -52.7(12) . . . . ?
C42 P4 C38 C39 47(3) . . . . ?
C40 P4 C38 C39 -62(3) . . . . ?
Pt2 P4 C38 C39 -179(2) . . . . ?
C38 P4 C40 C41 -174.9(19) . . . . ?
C42 P4 C40 C41 73(2) . . . . ?
Pt2 P4 C40 C41 -53(2) . . . . ?
C38 P4 C42 C43 69.3(16) . . . . ?
C40 P4 C42 C43 175.2(14) . . . . ?
Pt2 P4 C42 C43 -63.3(15) . . . . ?

_refine_diff_density_max         1.338
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.102

