# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_wo49wo2
_database_code_depnum_ccdc_archive 'CCDC 1881532'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H50 P4 Pt2, C4 H8 O'
_chemical_formula_sum            'C64 H58 O P4 Pt2'
_chemical_formula_weight         1357.16

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'
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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   15.4162(4)
_cell_length_b                   16.3872(6)
_cell_length_c                   21.6032(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.815(3)
_cell_angle_gamma                90
_cell_volume                     5419.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    15088
_cell_measurement_theta_min      2.9090
_cell_measurement_theta_max      23.7780

_exptl_crystal_description       fragment
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             2664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    5.318
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_recrystallization_method 
;
 From a solution in THF layered with n-pentane at ambient temperature.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a human hair
 and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 25 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 1.0 deg in ω.
 Each frame was exposed for 30s. Nominal crystal to detector distance 43 mm.
;


_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_detector_type            EOS
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            29267
_diffrn_reflns_av_unetI/netI     0.2996
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29267
_reflns_number_gt                9689
_reflns_threshold_expression     'I > 2σ(I)'





_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;


_refine_special_details          
;
 The crystal is non-merohedrally twinned by rotation about 
 0.01 0.83 -0.56 (rec) -0.05 0.93 -0.37 (dir) axis, respectively,
 and was refined as two component twin.
 The twin factor refined to 0.07024.

 The atoms O1 and C61 were restraint to approximate 
 isotropic behaviour (ISOR).


 All other H atoms were placed in idealised positions and refined using a
 riding model, with a common U restrained to be 1.2 (1.5 for methyl groups)
 times the equivalent isotropic displacement parameter of the parent atom.



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



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29267
_refine_ls_number_parameters     642
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   0.622
_refine_ls_restrained_S_all      0.622
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4346(5) 0.2300(5) 0.3437(4) 0.024(2) Uani 1 1 d . . . . .
C2 C 0.4573(6) 0.1793(6) 0.2979(5) 0.038(3) Uani 1 1 d . . . . .
H2 H 0.505304 0.143018 0.306257 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4092(7) 0.1812(6) 0.2387(5) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.424046 0.145436 0.206979 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3410(6) 0.2344(7) 0.2265(4) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.309126 0.236037 0.186068 0.049 Uiso 1 1 calc R U . . .
C5 C 0.3190(6) 0.2837(6) 0.2708(5) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.271439 0.320289 0.261544 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3639(6) 0.2829(6) 0.3302(4) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.346799 0.318133 0.361523 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5642(6) 0.3232(5) 0.4206(5) 0.025(3) Uani 1 1 d . . . . .
C8 C 0.5795(6) 0.3700(6) 0.4733(5) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.554528 0.354287 0.509662 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6296(7) 0.4382(6) 0.4747(5) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.638414 0.470180 0.511560 0.064 Uiso 1 1 calc R U . . .
C10 C 0.6671(7) 0.4609(6) 0.4234(6) 0.048(4) Uani 1 1 d . . . . .
H10 H 0.703276 0.507939 0.424620 0.057 Uiso 1 1 calc R U . . .
C11 C 0.6527(7) 0.4162(7) 0.3711(6) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.677715 0.432285 0.334829 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6015(7) 0.3467(6) 0.3699(5) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.592411 0.315063 0.332891 0.054 Uiso 1 1 calc R U . . .
C13 C 0.5672(6) 0.1469(5) 0.4244(4) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.5349(6) 0.0695(6) 0.4353(4) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.475421 0.064386 0.442340 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5854(8) 0.0001(6) 0.4364(5) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.561217 -0.051973 0.443189 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6719(8) 0.0082(6) 0.4274(5) 0.047(3) Uani 1 1 d . . . . .
H16 H 0.708102 -0.038817 0.429179 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7069(7) 0.0830(7) 0.4158(5) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.766436 0.087434 0.408934 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6544(6) 0.1523(6) 0.4143(4) 0.035(3) Uani 1 1 d . . . . .
H18 H 0.678504 0.204016 0.406183 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2061(7) 0.3295(6) 0.4618(5) 0.036(3) Uani 1 1 d . . . . .
C20 C 0.2470(6) 0.3991(6) 0.4461(5) 0.041(3) Uani 1 1 d . . . . .
H20 H 0.309037 0.401229 0.452572 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2021(7) 0.4663(6) 0.4214(5) 0.048(3) Uani 1 1 d . . . . .
H21 H 0.233027 0.513213 0.410416 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1140(9) 0.4655(7) 0.4128(6) 0.074(5) Uani 1 1 d . . . . .
H22 H 0.082744 0.511178 0.394701 0.089 Uiso 1 1 calc R U . . .
C23 C 0.0688(8) 0.3967(7) 0.4308(7) 0.099(6) Uani 1 1 d . . . . .
H23 H 0.006725 0.396468 0.426850 0.119 Uiso 1 1 calc R U . . .
C24 C 0.1159(8) 0.3291(7) 0.4545(7) 0.085(5) Uani 1 1 d . . . . .
H24 H 0.085672 0.281964 0.465917 0.102 Uiso 1 1 calc R U . . .
C25 C 0.1990(6) 0.1567(5) 0.4701(5) 0.028(3) Uani 1 1 d . . . . .
C26 C 0.1959(6) 0.1291(6) 0.4092(5) 0.042(3) Uani 1 1 d . . . . .
H26 H 0.228394 0.156834 0.380903 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1458(7) 0.0613(7) 0.3889(6) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.143989 0.043101 0.347001 0.058 Uiso 1 1 calc R U . . .
C28 C 0.0996(8) 0.0213(6) 0.4295(6) 0.051(4) Uani 1 1 d . . . . .
H28 H 0.065030 -0.024653 0.415649 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1024(7) 0.0468(7) 0.4901(6) 0.062(4) Uani 1 1 d . . . . .
H29 H 0.071130 0.017347 0.518131 0.074 Uiso 1 1 calc R U . . .
C30 C 0.1507(6) 0.1156(6) 0.5112(5) 0.046(3) Uani 1 1 d . . . . .
H30 H 0.150643 0.134146 0.552856 0.055 Uiso 1 1 calc R U . . .
C31 C 0.5413(6) 0.3296(5) 0.6385(5) 0.024(3) Uani 1 1 d . . . . .
C32 C 0.6145(6) 0.3249(6) 0.6802(5) 0.042(3) Uani 1 1 d . . . . .
H32 H 0.637002 0.273144 0.693827 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6564(7) 0.3961(7) 0.7029(5) 0.058(4) Uani 1 1 d . . . . .
H33 H 0.707865 0.391729 0.731569 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6260(7) 0.4720(6) 0.6852(6) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.655470 0.519870 0.701147 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5527(7) 0.4767(6) 0.6443(5) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.530114 0.528675 0.631202 0.059 Uiso 1 1 calc R U . . .
C36 C 0.5100(6) 0.4067(6) 0.6213(5) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.458091 0.411592 0.593094 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5457(7) 0.1580(5) 0.6397(6) 0.033(3) Uani 1 1 d . . . . .
C38 C 0.6050(7) 0.1216(6) 0.6064(5) 0.047(3) Uani 1 1 d . . . . .
H38 H 0.611124 0.141172 0.565780 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6568(7) 0.0567(7) 0.6304(7) 0.061(4) Uani 1 1 d . . . . .
H39 H 0.698352 0.032857 0.606711 0.073 Uiso 1 1 calc R U . . .
C40 C 0.6467(9) 0.0279(7) 0.6886(7) 0.059(4) Uani 1 1 d . . . . .
H40 H 0.681012 -0.016839 0.705313 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5881(8) 0.0627(7) 0.7225(7) 0.068(4) Uani 1 1 d . . . . .
H41 H 0.581819 0.042781 0.763005 0.082 Uiso 1 1 calc R U . . .
C42 C 0.5372(7) 0.1278(7) 0.6978(5) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.495843 0.151667 0.721679 0.057 Uiso 1 1 calc R U . . .
C43 C 0.1927(6) 0.3546(5) 0.6834(5) 0.022(3) Uani 1 1 d . . . . .
C44 C 0.1678(6) 0.3943(6) 0.6296(5) 0.036(3) Uani 1 1 d . . . . .
H44 H 0.183036 0.372389 0.591632 0.043 Uiso 1 1 calc R U . . .
C45 C 0.1204(6) 0.4663(6) 0.6283(5) 0.048(3) Uani 1 1 d . . . . .
H45 H 0.102490 0.492508 0.589682 0.058 Uiso 1 1 calc R U . . .
C46 C 0.0994(6) 0.4997(6) 0.6825(5) 0.038(3) Uani 1 1 d . . . . .
H46 H 0.068630 0.550015 0.681701 0.045 Uiso 1 1 calc R U . . .
C47 C 0.1230(6) 0.4605(6) 0.7385(5) 0.037(3) Uani 1 1 d . . . . .
H47 H 0.107124 0.482191 0.776312 0.045 Uiso 1 1 calc R U . . .
C48 C 0.1709(5) 0.3878(6) 0.7382(5) 0.035(3) Uani 1 1 d . . . . .
H48 H 0.188599 0.360793 0.776555 0.042 Uiso 1 1 calc R U . . .
C49 C 0.1795(6) 0.1781(5) 0.6913(4) 0.028(3) Uani 1 1 d . . . . .
C50 C 0.2085(6) 0.0984(6) 0.6898(5) 0.037(3) Uani 1 1 d . . . . .
H50 H 0.268045 0.088189 0.685023 0.045 Uiso 1 1 calc R U . . .
C51 C 0.1536(7) 0.0339(6) 0.6950(5) 0.046(3) Uani 1 1 d . . . . .
H51 H 0.174639 -0.020385 0.692976 0.055 Uiso 1 1 calc R U . . .
C52 C 0.0675(7) 0.0479(6) 0.7031(5) 0.046(3) Uani 1 1 d . . . . .
H52 H 0.029174 0.003479 0.707665 0.055 Uiso 1 1 calc R U . . .
C53 C 0.0379(6) 0.1268(6) 0.7045(5) 0.044(3) Uani 1 1 d . . . . .
H53 H -0.021350 0.136631 0.710118 0.053 Uiso 1 1 calc R U . . .
C54 C 0.0928(6) 0.1923(6) 0.6979(4) 0.033(2) Uani 1 1 d . . . . .
H54 H 0.071006 0.246503 0.697993 0.039 Uiso 1 1 calc R U . . .
C55 C 0.3233(6) 0.2653(6) 0.7586(4) 0.034(2) Uani 1 1 d . . . . .
C56 C 0.3035(6) 0.2252(6) 0.8105(5) 0.047(3) Uani 1 1 d . . . . .
H56 H 0.253512 0.190877 0.807660 0.056 Uiso 1 1 calc R U . . .
C57 C 0.3552(7) 0.2336(8) 0.8672(5) 0.068(4) Uani 1 1 d . . . . .
H57 H 0.339849 0.206514 0.903286 0.082 Uiso 1 1 calc R U . . .
C58 C 0.4295(8) 0.2819(8) 0.8707(5) 0.067(4) Uani 1 1 d . . . . .
H58 H 0.465044 0.288668 0.909392 0.080 Uiso 1 1 calc R U . . .
C59 C 0.4515(7) 0.3199(6) 0.8185(6) 0.050(3) Uani 1 1 d . . . . .
H59 H 0.503406 0.351520 0.820875 0.060 Uiso 1 1 calc R U . . .
C60 C 0.3995(6) 0.3128(6) 0.7623(5) 0.041(3) Uani 1 1 d . . . . .
H60 H 0.415028 0.339972 0.726397 0.049 Uiso 1 1 calc R U . . .
P1 P 0.49420(14) 0.23335(15) 0.42337(11) 0.0245(6) Uani 1 1 d . . . . .
P2 P 0.26780(13) 0.24311(16) 0.49801(10) 0.0290(6) Uani 1 1 d . . . . .
P3 P 0.47943(13) 0.24164(16) 0.60628(10) 0.0264(6) Uani 1 1 d . . . . .
P4 P 0.25751(13) 0.26060(16) 0.68232(10) 0.0260(6) Uani 1 1 d . . . . .
Pt1 Pt 0.41622(2) 0.23710(2) 0.50434(2) 0.02548(12) Uani 1 1 d . . . . .
Pt2 Pt 0.32998(2) 0.24694(3) 0.59973(2) 0.02536(11) Uani 1 1 d . . . . .
O1 O 0.0778(10) 0.7902(10) 0.4528(7) 0.194(6) Uani 1 1 d . U . . .
C63 C 0.2169(9) 0.7250(9) 0.4499(6) 0.095(5) Uani 1 1 d . . . . .
H63A H 0.266392 0.722409 0.424664 0.114 Uiso 1 1 calc R U . . .
H63B H 0.238780 0.712409 0.493843 0.114 Uiso 1 1 calc R U . . .
C64 C 0.1757(9) 0.8054(8) 0.4449(7) 0.095(5) Uani 1 1 d . . . . .
H64A H 0.181408 0.830224 0.403819 0.114 Uiso 1 1 calc R U . . .
H64B H 0.203009 0.842239 0.478000 0.114 Uiso 1 1 calc R U . . .
C62 C 0.1518(10) 0.6710(7) 0.4274(8) 0.097(6) Uani 1 1 d . . . . .
H62A H 0.166460 0.614429 0.441056 0.116 Uiso 1 1 calc R U . . .
H62B H 0.141031 0.672603 0.381361 0.116 Uiso 1 1 calc R U . . .
C61 C 0.0786(12) 0.7010(12) 0.4550(9) 0.149(7) Uani 1 1 d . U . . .
H61A H 0.082083 0.682418 0.498781 0.179 Uiso 1 1 calc R U . . .
H61B H 0.023990 0.679409 0.432110 0.179 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.368(11) . ?
C1 C6 1.396(11) . ?
C1 P1 1.854(8) . ?
C2 C3 1.400(12) . ?
C3 C4 1.368(12) . ?
C4 C5 1.327(12) . ?
C5 C6 1.384(11) . ?
C7 C12 1.351(13) . ?
C7 C8 1.370(12) . ?
C7 P1 1.831(9) . ?
C8 C9 1.356(12) . ?
C9 C10 1.362(14) . ?
C10 C11 1.343(14) . ?
C11 C12 1.384(13) . ?
C13 C18 1.389(12) . ?
C13 C14 1.393(12) . ?
C13 P1 1.808(9) . ?
C14 C15 1.377(12) . ?
C15 C16 1.377(13) . ?
C16 C17 1.374(13) . ?
C17 C18 1.392(12) . ?
C19 C20 1.365(12) . ?
C19 C24 1.381(13) . ?
C19 P2 1.829(10) . ?
C20 C21 1.374(12) . ?
C21 C22 1.349(14) . ?
C22 C23 1.404(15) . ?
C23 C24 1.389(13) . ?
C25 C26 1.388(13) . ?
C25 C30 1.397(13) . ?
C25 P2 1.828(10) . ?
C26 C27 1.394(13) . ?
C27 C28 1.362(15) . ?
C28 C29 1.370(15) . ?
C29 C30 1.397(13) . ?
C31 C32 1.360(12) . ?
C31 C36 1.386(12) . ?
C31 P3 1.821(9) . ?
C32 C33 1.394(12) . ?
C33 C34 1.368(13) . ?
C34 C35 1.352(13) . ?
C35 C36 1.385(12) . ?
C37 C38 1.366(14) . ?
C37 C42 1.370(14) . ?
C37 P3 1.807(10) . ?
C38 C39 1.392(13) . ?
C39 C40 1.370(16) . ?
C40 C41 1.354(16) . ?
C41 C42 1.393(13) . ?
C43 C44 1.348(12) . ?
C43 C48 1.380(13) . ?
C43 P4 1.838(9) . ?
C44 C45 1.387(12) . ?
C45 C46 1.365(13) . ?
C46 C47 1.379(13) . ?
C47 C48 1.401(12) . ?
C49 C54 1.380(12) . ?
C49 C50 1.383(11) . ?
C49 P4 1.834(10) . ?
C50 C51 1.368(12) . ?
C51 C52 1.377(13) . ?
C52 C53 1.373(12) . ?
C53 C54 1.384(12) . ?
C55 C56 1.364(12) . ?
C55 C60 1.404(12) . ?
C55 P4 1.832(8) . ?
C56 C57 1.387(12) . ?
C57 C58 1.388(14) . ?
C58 C59 1.366(14) . ?
C59 C60 1.376(12) . ?
P1 Pt1 2.238(2) . ?
P2 Pt1 2.278(2) . ?
P2 Pt2 2.292(2) . ?
P3 Pt2 2.293(2) . ?
P3 Pt1 2.301(2) . ?
P4 Pt2 2.226(2) . ?
Pt1 Pt2 2.5865(5) . ?
O1 C61 1.463(17) . ?
O1 C64 1.558(16) . ?
C63 C62 1.383(16) . ?
C63 C64 1.462(15) . ?
C62 C61 1.42(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.1(8) . . ?
C2 C1 P1 123.2(7) . . ?
C6 C1 P1 117.6(7) . . ?
C1 C2 C3 119.6(9) . . ?
C4 C3 C2 120.1(9) . . ?
C5 C4 C3 120.3(9) . . ?
C4 C5 C6 121.4(10) . . ?
C5 C6 C1 119.4(9) . . ?
C12 C7 C8 117.8(9) . . ?
C12 C7 P1 124.5(8) . . ?
C8 C7 P1 117.8(8) . . ?
C9 C8 C7 121.4(10) . . ?
C8 C9 C10 120.2(11) . . ?
C11 C10 C9 119.5(11) . . ?
C10 C11 C12 120.0(11) . . ?
C7 C12 C11 121.1(10) . . ?
C18 C13 C14 117.2(9) . . ?
C18 C13 P1 124.1(7) . . ?
C14 C13 P1 118.7(8) . . ?
C15 C14 C13 122.8(10) . . ?
C14 C15 C16 118.3(10) . . ?
C17 C16 C15 121.3(10) . . ?
C16 C17 C18 119.5(10) . . ?
C13 C18 C17 121.0(9) . . ?
C20 C19 C24 117.7(10) . . ?
C20 C19 P2 121.4(8) . . ?
C24 C19 P2 120.7(8) . . ?
C19 C20 C21 122.6(10) . . ?
C22 C21 C20 119.9(10) . . ?
C21 C22 C23 119.7(11) . . ?
C24 C23 C22 119.1(11) . . ?
C19 C24 C23 120.9(11) . . ?
C26 C25 C30 119.0(9) . . ?
C26 C25 P2 121.2(8) . . ?
C30 C25 P2 119.8(9) . . ?
C25 C26 C27 120.9(11) . . ?
C28 C27 C26 119.6(12) . . ?
C27 C28 C29 120.6(11) . . ?
C28 C29 C30 120.9(11) . . ?
C25 C30 C29 119.0(11) . . ?
C32 C31 C36 117.7(9) . . ?
C32 C31 P3 124.3(7) . . ?
C36 C31 P3 118.0(8) . . ?
C31 C32 C33 119.9(9) . . ?
C34 C33 C32 122.3(10) . . ?
C35 C34 C33 117.8(10) . . ?
C34 C35 C36 120.8(10) . . ?
C35 C36 C31 121.6(10) . . ?
C38 C37 C42 117.9(9) . . ?
C38 C37 P3 120.2(9) . . ?
C42 C37 P3 122.0(9) . . ?
C37 C38 C39 121.9(11) . . ?
C40 C39 C38 118.8(12) . . ?
C41 C40 C39 120.5(12) . . ?
C40 C41 C42 119.8(12) . . ?
C37 C42 C41 121.1(11) . . ?
C44 C43 C48 118.4(9) . . ?
C44 C43 P4 119.5(8) . . ?
C48 C43 P4 122.0(8) . . ?
C43 C44 C45 121.5(10) . . ?
C46 C45 C44 120.1(10) . . ?
C45 C46 C47 120.0(10) . . ?
C46 C47 C48 118.5(10) . . ?
C43 C48 C47 121.4(10) . . ?
C54 C49 C50 118.8(9) . . ?
C54 C49 P4 122.8(7) . . ?
C50 C49 P4 118.4(8) . . ?
C51 C50 C49 121.5(10) . . ?
C50 C51 C52 119.8(9) . . ?
C53 C52 C51 119.1(9) . . ?
C52 C53 C54 121.3(9) . . ?
C49 C54 C53 119.4(9) . . ?
C56 C55 C60 119.2(9) . . ?
C56 C55 P4 124.4(8) . . ?
C60 C55 P4 116.4(8) . . ?
C55 C56 C57 121.1(10) . . ?
C58 C57 C56 119.2(11) . . ?
C59 C58 C57 120.0(10) . . ?
C58 C59 C60 120.9(11) . . ?
C59 C60 C55 119.5(10) . . ?
C13 P1 C7 105.2(4) . . ?
C13 P1 C1 103.1(4) . . ?
C7 P1 C1 102.9(4) . . ?
C13 P1 Pt1 113.8(3) . . ?
C7 P1 Pt1 112.2(3) . . ?
C1 P1 Pt1 118.3(3) . . ?
C19 P2 C25 102.0(4) . . ?
C19 P2 Pt1 121.8(4) . . ?
C25 P2 Pt1 121.7(3) . . ?
C19 P2 Pt2 121.8(4) . . ?
C25 P2 Pt2 119.8(3) . . ?
Pt1 P2 Pt2 68.94(6) . . ?
C37 P3 C31 101.7(4) . . ?
C37 P3 Pt2 124.7(4) . . ?
C31 P3 Pt2 118.1(3) . . ?
C37 P3 Pt1 120.9(4) . . ?
C31 P3 Pt1 122.3(3) . . ?
Pt2 P3 Pt1 68.52(6) . . ?
C55 P4 C49 103.6(5) . . ?
C55 P4 C43 101.3(4) . . ?
C49 P4 C43 104.6(4) . . ?
C55 P4 Pt2 116.7(3) . . ?
C49 P4 Pt2 114.1(3) . . ?
C43 P4 Pt2 114.8(4) . . ?
P1 Pt1 P2 125.67(8) . . ?
P1 Pt1 P3 122.90(8) . . ?
P2 Pt1 P3 111.37(8) . . ?
P1 Pt1 Pt2 177.51(7) . . ?
P2 Pt1 Pt2 55.78(6) . . ?
P3 Pt1 Pt2 55.59(5) . . ?
P4 Pt2 P2 125.36(8) . . ?
P4 Pt2 P3 123.40(8) . . ?
P2 Pt2 P3 111.17(8) . . ?
P4 Pt2 Pt1 177.69(8) . . ?
P2 Pt2 Pt1 55.28(5) . . ?
P3 Pt2 Pt1 55.89(6) . . ?
C61 O1 C64 99.1(14) . . ?
C62 C63 C64 105.1(12) . . ?
C63 C64 O1 105.4(12) . . ?
C63 C62 C61 102.1(14) . . ?
C62 C61 O1 109.6(16) . . ?

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 -0.2(13) . . . . ?
P1 C1 C2 C3 -179.3(7) . . . . ?
C1 C2 C3 C4 1.1(14) . . . . ?
C2 C3 C4 C5 -1.0(15) . . . . ?
C3 C4 C5 C6 0.0(15) . . . . ?
C4 C5 C6 C1 0.9(14) . . . . ?
C2 C1 C6 C5 -0.7(13) . . . . ?
P1 C1 C6 C5 178.4(7) . . . . ?
C12 C7 C8 C9 0.7(15) . . . . ?
P1 C7 C8 C9 -179.0(8) . . . . ?
C7 C8 C9 C10 -1.1(17) . . . . ?
C8 C9 C10 C11 1.4(18) . . . . ?
C9 C10 C11 C12 -1.3(18) . . . . ?
C8 C7 C12 C11 -0.6(16) . . . . ?
P1 C7 C12 C11 179.1(8) . . . . ?
C10 C11 C12 C7 1.0(18) . . . . ?
C18 C13 C14 C15 0.0(15) . . . . ?
P1 C13 C14 C15 179.4(8) . . . . ?
C13 C14 C15 C16 1.2(16) . . . . ?
C14 C15 C16 C17 -1.8(18) . . . . ?
C15 C16 C17 C18 1.2(17) . . . . ?
C14 C13 C18 C17 -0.7(15) . . . . ?
P1 C13 C18 C17 179.9(7) . . . . ?
C16 C17 C18 C13 0.1(16) . . . . ?
C24 C19 C20 C21 -2.7(18) . . . . ?
P2 C19 C20 C21 -177.0(8) . . . . ?
C19 C20 C21 C22 1.2(19) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C20 C19 C24 C23 1(2) . . . . ?
P2 C19 C24 C23 175.7(11) . . . . ?
C22 C23 C24 C19 1(2) . . . . ?
C30 C25 C26 C27 -0.3(15) . . . . ?
P2 C25 C26 C27 177.6(8) . . . . ?
C25 C26 C27 C28 -0.3(17) . . . . ?
C26 C27 C28 C29 -0.5(18) . . . . ?
C27 C28 C29 C30 1.8(19) . . . . ?
C26 C25 C30 C29 1.6(15) . . . . ?
P2 C25 C30 C29 -176.4(8) . . . . ?
C28 C29 C30 C25 -2.4(17) . . . . ?
C36 C31 C32 C33 -1.6(16) . . . . ?
P3 C31 C32 C33 -178.9(8) . . . . ?
C31 C32 C33 C34 0.8(18) . . . . ?
C32 C33 C34 C35 0.0(19) . . . . ?
C33 C34 C35 C36 0.1(18) . . . . ?
C34 C35 C36 C31 -0.9(18) . . . . ?
C32 C31 C36 C35 1.7(16) . . . . ?
P3 C31 C36 C35 179.2(9) . . . . ?
C42 C37 C38 C39 -1.0(16) . . . . ?
P3 C37 C38 C39 -179.5(8) . . . . ?
C37 C38 C39 C40 1.1(18) . . . . ?
C38 C39 C40 C41 -0.8(19) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C38 C37 C42 C41 0.8(16) . . . . ?
P3 C37 C42 C41 179.2(9) . . . . ?
C40 C41 C42 C37 -0.6(19) . . . . ?
C48 C43 C44 C45 -0.7(15) . . . . ?
P4 C43 C44 C45 -178.7(7) . . . . ?
C43 C44 C45 C46 1.4(16) . . . . ?
C44 C45 C46 C47 -2.1(16) . . . . ?
C45 C46 C47 C48 2.1(15) . . . . ?
C44 C43 C48 C47 0.7(14) . . . . ?
P4 C43 C48 C47 178.6(7) . . . . ?
C46 C47 C48 C43 -1.4(15) . . . . ?
C54 C49 C50 C51 -0.3(16) . . . . ?
P4 C49 C50 C51 -178.7(8) . . . . ?
C49 C50 C51 C52 -1.2(17) . . . . ?
C50 C51 C52 C53 1.4(18) . . . . ?
C51 C52 C53 C54 0.0(17) . . . . ?
C50 C49 C54 C53 1.7(15) . . . . ?
P4 C49 C54 C53 180.0(7) . . . . ?
C52 C53 C54 C49 -1.6(16) . . . . ?
C60 C55 C56 C57 3.0(15) . . . . ?
P4 C55 C56 C57 -178.1(8) . . . . ?
C55 C56 C57 C58 -1.8(17) . . . . ?
C56 C57 C58 C59 -0.7(18) . . . . ?
C57 C58 C59 C60 1.9(17) . . . . ?
C58 C59 C60 C55 -0.7(15) . . . . ?
C56 C55 C60 C59 -1.8(14) . . . . ?
P4 C55 C60 C59 179.3(7) . . . . ?
C18 C13 P1 C7 -9.6(9) . . . . ?
C14 C13 P1 C7 171.1(8) . . . . ?
C18 C13 P1 C1 97.9(9) . . . . ?
C14 C13 P1 C1 -81.5(8) . . . . ?
C18 C13 P1 Pt1 -132.7(8) . . . . ?
C14 C13 P1 Pt1 47.9(8) . . . . ?
C12 C7 P1 C13 72.5(9) . . . . ?
C8 C7 P1 C13 -107.8(8) . . . . ?
C12 C7 P1 C1 -35.1(10) . . . . ?
C8 C7 P1 C1 144.6(8) . . . . ?
C12 C7 P1 Pt1 -163.3(8) . . . . ?
C8 C7 P1 Pt1 16.4(8) . . . . ?
C2 C1 P1 C13 -9.3(9) . . . . ?
C6 C1 P1 C13 171.6(7) . . . . ?
C2 C1 P1 C7 99.9(8) . . . . ?
C6 C1 P1 C7 -79.2(7) . . . . ?
C2 C1 P1 Pt1 -135.9(7) . . . . ?
C6 C1 P1 Pt1 45.0(7) . . . . ?
C20 C19 P2 C25 -150.2(10) . . . . ?
C24 C19 P2 C25 35.6(11) . . . . ?
C20 C19 P2 Pt1 -10.5(11) . . . . ?
C24 C19 P2 Pt1 175.4(9) . . . . ?
C20 C19 P2 Pt2 73.0(10) . . . . ?
C24 C19 P2 Pt2 -101.1(10) . . . . ?
C26 C25 P2 C19 74.8(9) . . . . ?
C30 C25 P2 C19 -107.3(9) . . . . ?
C26 C25 P2 Pt1 -65.0(9) . . . . ?
C30 C25 P2 Pt1 112.9(8) . . . . ?
C26 C25 P2 Pt2 -147.3(7) . . . . ?
C30 C25 P2 Pt2 30.6(9) . . . . ?
C38 C37 P3 C31 -96.3(9) . . . . ?
C42 C37 P3 C31 85.3(9) . . . . ?
C38 C37 P3 Pt2 127.1(8) . . . . ?
C42 C37 P3 Pt2 -51.3(10) . . . . ?
C38 C37 P3 Pt1 43.1(10) . . . . ?
C42 C37 P3 Pt1 -135.3(8) . . . . ?
C32 C31 P3 C37 -4.0(9) . . . . ?
C36 C31 P3 C37 178.6(9) . . . . ?
C32 C31 P3 Pt2 136.2(8) . . . . ?
C36 C31 P3 Pt2 -41.1(9) . . . . ?
C32 C31 P3 Pt1 -142.6(8) . . . . ?
C36 C31 P3 Pt1 40.0(9) . . . . ?
C56 C55 P4 C49 -10.6(9) . . . . ?
C60 C55 P4 C49 168.4(7) . . . . ?
C56 C55 P4 C43 97.7(9) . . . . ?
C60 C55 P4 C43 -83.4(7) . . . . ?
C56 C55 P4 Pt2 -136.9(7) . . . . ?
C60 C55 P4 Pt2 42.0(8) . . . . ?
C54 C49 P4 C55 105.0(9) . . . . ?
C50 C49 P4 C55 -76.7(8) . . . . ?
C54 C49 P4 C43 -0.8(9) . . . . ?
C50 C49 P4 C43 177.5(8) . . . . ?
C54 C49 P4 Pt2 -127.1(8) . . . . ?
C50 C49 P4 Pt2 51.2(9) . . . . ?
C44 C43 P4 C55 148.8(8) . . . . ?
C48 C43 P4 C55 -29.0(9) . . . . ?
C44 C43 P4 C49 -103.7(8) . . . . ?
C48 C43 P4 C49 78.4(8) . . . . ?
C44 C43 P4 Pt2 22.2(9) . . . . ?
C48 C43 P4 Pt2 -155.7(7) . . . . ?
C62 C63 C64 O1 30.1(17) . . . . ?
C61 O1 C64 C63 -5.2(17) . . . . ?
C64 C63 C62 C61 -42.6(17) . . . . ?
C63 C62 C61 O1 41(2) . . . . ?
C64 O1 C61 C62 -21(2) . . . . ?

_refine_diff_density_max         1.958
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.287

####################################################################### 
# 
# 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_dt3ck
_database_code_depnum_ccdc_archive 'CCDC 1881533'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H14 B2 N2 O2'
_chemical_formula_sum            'C14 H14 B2 N2 O2'
_chemical_formula_weight         263.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.4528(9)
_cell_length_b                   5.4962(9)
_cell_length_c                   14.4612(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.637(11)
_cell_angle_gamma                90
_cell_volume                     662.36(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4400
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      74.01

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
 (compiled Feb  1 2013,16:14:44)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_crystal_recrystallization_method 
;
 Sublimation under dynamic vacuum of 10E-3 mbar at 130 deg C.
;

_exptl_special_details           
;
 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 64 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 1.3 deg in ω.
 Each frame was exposured for 3 s (low 2θ angles) or 10 s (high 2θ angles).
 Nominal crystal to detector distance 55 mm.
;




_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            15928
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.683
_diffrn_reflns_theta_max         69.952
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1257
_reflns_number_gt                1090
_reflns_threshold_expression     'I > 2σ(I)'


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
 (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
 (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
 (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
 SHELXS-2013 (G. M. Sheldrick, Acta Cryst. (2008). A64, 112-122)
;
_computing_structure_refinement  
;
 SHELXL-2013 (G. M. Sheldrick, Acta Cryst. (2008), A64, 112 - 122)
;
_computing_molecular_graphics    
;
 Diamond 3.2i, K. Brandenburg, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2013.2 (L. J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854.)
;


_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond.


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



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0909P)²+0.1690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         1257
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47875(19) 0.4125(3) 0.85771(12) 0.0338(4) Uani 1 1 d . . . . .
C2 C 0.4158(2) 0.5631(3) 0.78483(12) 0.0384(5) Uani 1 1 d . . . . .
H2 H 0.309951 0.540671 0.751609 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5134(2) 0.7500(4) 0.76170(13) 0.0417(5) Uani 1 1 d . . . . .
H3 H 0.473582 0.856687 0.711500 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6684(2) 0.7836(4) 0.81072(13) 0.0414(5) Uani 1 1 d . . . . .
H4 H 0.731843 0.913711 0.793837 0.050 Uiso 1 1 calc R U . . .
C5 C 0.73178(19) 0.6295(4) 0.88404(13) 0.0385(5) Uani 1 1 d . . . . .
H5 H 0.837504 0.652126 0.917412 0.046 Uiso 1 1 calc R U . . .
C6 C 0.63577(19) 0.4426(3) 0.90667(11) 0.0339(4) Uani 1 1 d . . . . .
C7 C 0.8152(2) 0.2337(4) 1.03576(13) 0.0410(5) Uani 1 1 d . . . . .
H7A H 0.899456 0.208227 0.997754 0.062 Uiso 1 1 calc R U . . .
H7B H 0.811106 0.093410 1.077143 0.062 Uiso 1 1 calc R U . . .
H7C H 0.838663 0.381110 1.073670 0.062 Uiso 1 1 calc R U . . .
B1 B 0.5187(2) 0.1203(4) 0.96779(13) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.66124(15) 0.2607(3) 0.97449(10) 0.0344(4) Uani 1 1 d . . . . .
O1 O 0.40548(12) 0.2208(2) 0.89443(8) 0.0347(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.373(2) . ?
C1 C2 1.375(3) . ?
C1 C6 1.406(2) . ?
C2 C3 1.393(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.382(3) . ?
C6 N1 1.392(2) . ?
C7 N1 1.4539(19) . ?
B1 O1 1.417(2) . ?
B1 N1 1.420(2) . ?
B1 B1 1.678(4) 3_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 128.06(15) . . ?
O1 C1 C6 110.15(15) . . ?
C2 C1 C6 121.79(17) . . ?
C1 C2 C3 117.32(16) . . ?
C2 C3 C4 121.32(18) . . ?
C5 C4 C3 121.07(18) . . ?
C6 C5 C4 117.78(16) . . ?
C5 C6 N1 132.31(15) . . ?
C5 C6 C1 120.71(17) . . ?
N1 C6 C1 106.98(15) . . ?
O1 B1 N1 107.37(16) . . ?
O1 B1 B1 123.79(18) . 3_657 ?
N1 B1 B1 128.84(18) . 3_657 ?
C6 N1 B1 108.23(14) . . ?
C6 N1 C7 121.33(15) . . ?
B1 N1 C7 130.42(16) . . ?
C1 O1 B1 107.25(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
O1 C1 C2 C3 178.53(16) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 N1 -179.89(17) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
O1 C1 C6 C5 -178.06(15) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
O1 C1 C6 N1 1.20(19) . . . . ?
C2 C1 C6 N1 -179.46(16) . . . . ?
C5 C6 N1 B1 178.49(19) . . . . ?
C1 C6 N1 B1 -0.65(19) . . . . ?
C5 C6 N1 C7 -3.2(3) . . . . ?
C1 C6 N1 C7 177.67(15) . . . . ?
O1 B1 N1 C6 -0.10(19) . . . . ?
B1 B1 N1 C6 -179.7(2) 3_657 . . . ?
O1 B1 N1 C7 -178.22(16) . . . . ?
B1 B1 N1 C7 2.2(4) 3_657 . . . ?
C2 C1 O1 B1 179.45(17) . . . . ?
C6 C1 O1 B1 -1.26(19) . . . . ?
N1 B1 O1 C1 0.83(19) . . . . ?
B1 B1 O1 C1 -179.5(2) 3_657 . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_wo10ck
_database_code_depnum_ccdc_archive 'CCDC 1881537'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H50 B2 O4 P2 Pt, C4 H8 O'
_chemical_formula_sum            'C50 H58 B2 O5 P2 Pt'
_chemical_formula_weight         1017.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.6111(6)
_cell_length_b                   14.3974(7)
_cell_length_c                   14.9326(7)
_cell_angle_alpha                68.803(5)
_cell_angle_beta                 66.072(5)
_cell_angle_gamma                88.190(4)
_cell_volume                     2289.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24767
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      30.12

_exptl_crystal_description       'fragment of rod'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    3.180
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
 
 Empirical correction (ABSPACK) includes:
   - Absorption correction using spherical harmonics
   - Frame scaling
;


_exptl_crystal_recrystallization_method 
;
 Diffusion of n-pentane into a solution in THF at rt.
;


_exptl_special_details           
;
 The crystal was mounted on top of a MITEGEN loop with perfluorether oil
 and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 23 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.6 deg in ω.
 Each frame was exposed for 15s. Nominal crystal to detector distance 56 mm.
;





_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_detector_type            EOS
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            18989
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.188
_diffrn_reflns_theta_max         30.333
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18989
_reflns_number_gt                16575
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;



_computing_data_collection       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXS-86 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;



_refine_special_details          
;
  The crystal is a three-component twin. The structure was solved on the basis
  of the reflection of the main component (Rint = 0.074); for refinemenet data 
  of all three components were used.
  The twin factors refined to 0.2930(7) and 0.1163(8).
  
  The high additional residual electron density may be associated with further
  not included twin components.
  
  Twin law: Component 2 rotated by 180 deg around [0 1 0] (reciprocal)
                                               or [0.15 0.92 -0.37] (direct)

           Component 3 rotated by 180 deg around [0.03 1.00 0.02] (reciprocal)
                                              or [0.17 0.92 -0.36] (direct)

;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²] 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         18989
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0610
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4221(3) 0.5980(3) 0.3496(3) 0.0189(8) Uani 1 1 d . . . . .
H1A H 0.508171 0.615004 0.309433 0.023 Uiso 1 1 calc R U . . .
H1B H 0.404056 0.571042 0.426079 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3658(3) 0.6931(3) 0.3234(3) 0.0172(8) Uani 1 1 d . . . . .
C3 C 0.2350(3) 0.6616(3) 0.3728(3) 0.0183(8) Uani 1 1 d . . . . .
H3A H 0.205825 0.632859 0.450921 0.022 Uiso 1 1 calc R U . . .
H3B H 0.196139 0.721783 0.353426 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3912(4) 0.7601(3) 0.3744(3) 0.0254(9) Uani 1 1 d . . . . .
H4A H 0.363804 0.722105 0.450759 0.038 Uiso 1 1 calc R U . . .
H4B H 0.350264 0.819294 0.362380 0.038 Uiso 1 1 calc R U . . .
H4C H 0.475619 0.781755 0.342575 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4133(4) 0.7500(3) 0.2036(3) 0.0232(9) Uani 1 1 d . . . . .
H5A H 0.497914 0.769848 0.174029 0.035 Uiso 1 1 calc R U . . .
H5B H 0.374709 0.810214 0.188331 0.035 Uiso 1 1 calc R U . . .
H5C H 0.397858 0.706535 0.171487 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3456(3) 0.6726(3) -0.0032(3) 0.0185(8) Uani 1 1 d . . . . .
H6A H 0.369953 0.649630 -0.062783 0.022 Uiso 1 1 calc R U . . .
H6B H 0.404361 0.729193 -0.023753 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2271(3) 0.7096(3) 0.0154(3) 0.0177(8) Uani 1 1 d . . . . .
C8 C 0.1375(3) 0.6184(3) 0.0574(3) 0.0199(9) Uani 1 1 d . . . . .
H8A H 0.058144 0.638926 0.078097 0.024 Uiso 1 1 calc R U . . .
H8B H 0.151963 0.593763 0.000114 0.024 Uiso 1 1 calc R U . . .
C9 C 0.1935(4) 0.7599(3) 0.0960(3) 0.0215(9) Uani 1 1 d . . . . .
H9A H 0.184020 0.710067 0.164982 0.032 Uiso 1 1 calc R U . . .
H9B H 0.119723 0.787192 0.102795 0.032 Uiso 1 1 calc R U . . .
H9C H 0.255311 0.814442 0.071802 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2317(4) 0.7842(3) -0.0900(3) 0.0289(10) Uani 1 1 d . . . . .
H10A H 0.290159 0.842443 -0.117599 0.043 Uiso 1 1 calc R U . . .
H10B H 0.154682 0.806354 -0.078909 0.043 Uiso 1 1 calc R U . . .
H10C H 0.253102 0.751445 -0.141063 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2609(3) 0.3754(3) 0.0540(3) 0.0128(8) Uani 1 1 d . . . . .
C12 C 0.3766(3) 0.4216(3) -0.0091(3) 0.0172(8) Uani 1 1 d . . . . .
H12 H 0.430495 0.413239 0.022007 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4142(4) 0.4792(3) -0.1161(3) 0.0203(9) Uani 1 1 d . . . . .
H13 H 0.493387 0.509452 -0.158182 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3359(4) 0.4924(3) -0.1607(3) 0.0252(10) Uani 1 1 d . . . . .
H14 H 0.361175 0.532003 -0.233966 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2204(4) 0.4483(3) -0.0995(3) 0.0255(10) Uani 1 1 d . . . . .
H15 H 0.166694 0.457972 -0.130951 0.031 Uiso 1 1 calc R U . . .
C16 C 0.1832(3) 0.3903(3) 0.0069(3) 0.0202(9) Uani 1 1 d . . . . .
H16 H 0.103898 0.360233 0.048441 0.024 Uiso 1 1 calc R U . . .
C17 C 0.0717(3) 0.2442(3) 0.2379(3) 0.0126(8) Uani 1 1 d . . . . .
C18 C -0.0219(3) 0.2894(3) 0.2872(3) 0.0220(9) Uani 1 1 d . . . . .
H18 H -0.006861 0.349437 0.295367 0.026 Uiso 1 1 calc R U . . .
C19 C -0.1362(3) 0.2477(3) 0.3242(3) 0.0256(10) Uani 1 1 d . . . . .
H19 H -0.199206 0.279085 0.357445 0.031 Uiso 1 1 calc R U . . .
C20 C -0.1589(3) 0.1601(3) 0.3128(3) 0.0240(9) Uani 1 1 d . . . . .
H20 H -0.237382 0.131302 0.338465 0.029 Uiso 1 1 calc R U . . .
C21 C -0.0678(3) 0.1151(3) 0.2644(3) 0.0236(9) Uani 1 1 d . . . . .
H21 H -0.083328 0.055156 0.256285 0.028 Uiso 1 1 calc R U . . .
C22 C 0.0474(3) 0.1569(3) 0.2271(3) 0.0183(8) Uani 1 1 d . . . . .
H22 H 0.109939 0.125132 0.193800 0.022 Uiso 1 1 calc R U . . .
C23 C 0.3116(3) 0.2013(3) 0.1845(3) 0.0129(7) Uani 1 1 d . . . . .
C24 C 0.3478(3) 0.1705(3) 0.0996(3) 0.0189(8) Uani 1 1 d . . . . .
H24 H 0.323570 0.201500 0.044304 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4186(4) 0.0950(3) 0.0944(3) 0.0274(10) Uani 1 1 d . . . . .
H25 H 0.442379 0.074636 0.036098 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4548(3) 0.0494(3) 0.1748(3) 0.0245(9) Uani 1 1 d . . . . .
H26 H 0.504052 -0.001753 0.171276 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4187(3) 0.0788(3) 0.2592(4) 0.0268(10) Uani 1 1 d . . . . .
H27 H 0.442849 0.047575 0.314501 0.032 Uiso 1 1 calc R U . . .
C28 C 0.3474(3) 0.1538(3) 0.2644(3) 0.0191(8) Uani 1 1 d . . . . .
H28 H 0.322625 0.172916 0.323689 0.023 Uiso 1 1 calc R U . . .
C29 C 0.0726(3) 0.2007(3) 0.5472(3) 0.0132(8) Uani 1 1 d . . . . .
C30 C 0.0291(3) 0.1520(3) 0.5016(3) 0.0207(9) Uani 1 1 d . . . . .
H30 H 0.070076 0.165055 0.428187 0.025 Uiso 1 1 calc R U . . .
C31 C -0.0737(3) 0.0845(3) 0.5619(3) 0.0254(9) Uani 1 1 d . . . . .
H31 H -0.102946 0.052763 0.529149 0.030 Uiso 1 1 calc R U . . .
C32 C -0.1330(3) 0.0635(3) 0.6683(3) 0.0239(9) Uani 1 1 d . . . . .
H32 H -0.203933 0.018290 0.709173 0.029 Uiso 1 1 calc R U . . .
C33 C -0.0887(3) 0.1086(3) 0.7157(3) 0.0246(9) Uani 1 1 d . . . . .
H33 H -0.128299 0.092545 0.789821 0.030 Uiso 1 1 calc R U . . .
C34 C 0.0127(3) 0.1767(3) 0.6564(3) 0.0181(8) Uani 1 1 d . . . . .
H34 H 0.041753 0.207505 0.690004 0.022 Uiso 1 1 calc R U . . .
C35 C 0.3234(3) 0.2278(3) 0.4755(3) 0.0122(8) Uani 1 1 d . . . . .
C36 C 0.3078(3) 0.1370(3) 0.5594(3) 0.0204(9) Uani 1 1 d . . . . .
H36 H 0.231232 0.107039 0.612174 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4044(3) 0.0904(3) 0.5659(3) 0.0248(9) Uani 1 1 d . . . . .
H37 H 0.393360 0.028457 0.622846 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5165(3) 0.1339(3) 0.4897(3) 0.0207(9) Uani 1 1 d . . . . .
H38 H 0.582208 0.102204 0.494656 0.025 Uiso 1 1 calc R U . . .
C39 C 0.5318(3) 0.2231(3) 0.4070(3) 0.0216(9) Uani 1 1 d . . . . .
H39 H 0.608552 0.252819 0.354504 0.026 Uiso 1 1 calc R U . . .
C40 C 0.4361(3) 0.2704(3) 0.3991(3) 0.0161(8) Uani 1 1 d . . . . .
H40 H 0.447877 0.332012 0.341460 0.019 Uiso 1 1 calc R U . . .
C41 C 0.1834(3) 0.3679(3) 0.5454(3) 0.0123(8) Uani 1 1 d . . . . .
C42 C 0.2636(3) 0.3788(3) 0.5841(3) 0.0172(8) Uani 1 1 d . . . . .
H42 H 0.332943 0.347940 0.567218 0.021 Uiso 1 1 calc R U . . .
C43 C 0.2431(4) 0.4346(3) 0.6475(3) 0.0218(9) Uani 1 1 d . . . . .
H43 H 0.298997 0.442762 0.672579 0.026 Uiso 1 1 calc R U . . .
C44 C 0.1411(4) 0.4782(3) 0.6738(3) 0.0193(9) Uani 1 1 d . . . . .
H44 H 0.126390 0.515118 0.718075 0.023 Uiso 1 1 calc R U . . .
C45 C 0.0609(3) 0.4681(3) 0.6356(3) 0.0166(8) Uani 1 1 d . . . . .
H45 H -0.008909 0.498163 0.653451 0.020 Uiso 1 1 calc R U . . .
C46 C 0.0821(3) 0.4139(3) 0.5711(3) 0.0142(8) Uani 1 1 d . . . . .
H46 H 0.027214 0.407985 0.544149 0.017 Uiso 1 1 calc R U . . .
C47 C 0.8063(8) 0.9461(5) 0.0236(8) 0.120(4) Uani 1 1 d . . . . .
H47A H 0.829015 1.007928 0.029790 0.144 Uiso 1 1 calc R U . . .
H47B H 0.797997 0.965173 -0.043680 0.144 Uiso 1 1 calc R U . . .
C48 C 0.8963(7) 0.8762(8) 0.0263(7) 0.120(3) Uani 1 1 d . . . . .
H48A H 0.892973 0.828977 -0.007215 0.144 Uiso 1 1 calc R U . . .
H48B H 0.976117 0.913860 -0.010087 0.144 Uiso 1 1 calc R U . . .
C49 C 0.8651(5) 0.8263(7) 0.1329(5) 0.111(4) Uani 1 1 d . . . . .
H49A H 0.888087 0.868706 0.163237 0.133 Uiso 1 1 calc R U . . .
H49B H 0.899577 0.762799 0.147762 0.133 Uiso 1 1 calc R U . . .
C50 C 0.7338(6) 0.8070(7) 0.1736(6) 0.123(4) Uani 1 1 d . . . . .
H50A H 0.710134 0.745852 0.166814 0.147 Uiso 1 1 calc R U . . .
H50B H 0.694173 0.799184 0.248788 0.147 Uiso 1 1 calc R U . . .
B1 B 0.2762(4) 0.5179(3) 0.3208(3) 0.0139(9) Uani 1 1 d . . . . .
B2 B 0.2443(4) 0.5245(3) 0.1596(3) 0.0119(9) Uani 1 1 d . . . . .
O1 O 0.3830(2) 0.52152(19) 0.3252(2) 0.0136(6) Uani 1 1 d . . . . .
O2 O 0.2034(2) 0.5884(2) 0.33917(19) 0.0150(6) Uani 1 1 d . . . . .
O3 O 0.3444(2) 0.5922(2) 0.08797(19) 0.0142(5) Uani 1 1 d . . . . .
O4 O 0.1414(2) 0.5385(2) 0.1465(2) 0.0153(6) Uani 1 1 d . . . . .
O5 O 0.7061(5) 0.8962(4) 0.1059(4) 0.0983(18) Uani 1 1 d . . . . .
P1 P 0.21985(8) 0.30244(7) 0.19474(7) 0.01076(19) Uani 1 1 d . . . . .
P2 P 0.20242(8) 0.29593(7) 0.46231(7) 0.01059(19) Uani 1 1 d . . . . .
Pt1 Pt 0.23421(2) 0.39830(2) 0.28845(2) 0.00989(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.435(4) . ?
C1 C2 1.521(5) . ?
C2 C3 1.513(5) . ?
C2 C5 1.527(5) . ?
C2 C4 1.537(5) . ?
C3 O2 1.448(4) . ?
C6 O3 1.427(4) . ?
C6 C7 1.522(5) . ?
C7 C8 1.523(5) . ?
C7 C10 1.531(5) . ?
C7 C9 1.532(5) . ?
C8 O4 1.428(5) . ?
C11 C16 1.391(5) . ?
C11 C12 1.397(5) . ?
C11 P1 1.829(4) . ?
C12 C13 1.385(5) . ?
C13 C14 1.372(6) . ?
C14 C15 1.386(6) . ?
C15 C16 1.380(6) . ?
C17 C22 1.382(5) . ?
C17 C18 1.397(5) . ?
C17 P1 1.828(4) . ?
C18 C19 1.383(5) . ?
C19 C20 1.384(6) . ?
C20 C21 1.371(5) . ?
C21 C22 1.392(5) . ?
C23 C28 1.386(5) . ?
C23 C24 1.393(5) . ?
C23 P1 1.842(4) . ?
C24 C25 1.388(5) . ?
C25 C26 1.391(6) . ?
C26 C27 1.373(6) . ?
C27 C28 1.387(5) . ?
C29 C30 1.388(5) . ?
C29 C34 1.400(5) . ?
C29 P2 1.835(4) . ?
C30 C31 1.392(5) . ?
C31 C32 1.370(6) . ?
C32 C33 1.382(6) . ?
C33 C34 1.384(5) . ?
C35 C40 1.389(5) . ?
C35 C36 1.396(5) . ?
C35 P2 1.827(4) . ?
C36 C37 1.393(5) . ?
C37 C38 1.385(5) . ?
C38 C39 1.374(6) . ?
C39 C40 1.393(5) . ?
C41 C42 1.388(5) . ?
C41 C46 1.396(5) . ?
C41 P2 1.829(4) . ?
C42 C43 1.397(5) . ?
C43 C44 1.385(5) . ?
C44 C45 1.382(5) . ?
C45 C46 1.389(5) . ?
C47 O5 1.336(9) . ?
C47 C48 1.496(11) . ?
C48 C49 1.373(10) . ?
C49 C50 1.510(8) . ?
C50 O5 1.453(8) . ?
B1 O2 1.373(5) . ?
B1 O1 1.378(5) . ?
B1 Pt1 2.085(5) . ?
B2 O3 1.384(5) . ?
B2 O4 1.387(5) . ?
B2 Pt1 2.075(4) . ?
P1 Pt1 2.3480(10) . ?
P2 Pt1 2.3450(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 113.0(3) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 C5 111.4(3) . . ?
C1 C2 C5 110.7(3) . . ?
C3 C2 C4 108.6(3) . . ?
C1 C2 C4 109.0(3) . . ?
C5 C2 C4 109.9(3) . . ?
O2 C3 C2 112.7(3) . . ?
O3 C6 C7 112.8(3) . . ?
C6 C7 C8 107.3(3) . . ?
C6 C7 C10 109.2(3) . . ?
C8 C7 C10 109.4(3) . . ?
C6 C7 C9 111.1(3) . . ?
C8 C7 C9 109.8(3) . . ?
C10 C7 C9 110.0(3) . . ?
O4 C8 C7 112.7(3) . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 P1 124.0(3) . . ?
C12 C11 P1 117.7(3) . . ?
C13 C12 C11 121.2(4) . . ?
C14 C13 C12 119.4(4) . . ?
C13 C14 C15 120.5(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C11 120.6(4) . . ?
C22 C17 C18 118.5(3) . . ?
C22 C17 P1 123.7(3) . . ?
C18 C17 P1 117.7(3) . . ?
C19 C18 C17 120.6(4) . . ?
C18 C19 C20 120.1(4) . . ?
C21 C20 C19 119.9(4) . . ?
C20 C21 C22 120.2(4) . . ?
C17 C22 C21 120.7(3) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 P1 118.8(3) . . ?
C24 C23 P1 123.0(3) . . ?
C25 C24 C23 121.0(4) . . ?
C24 C25 C26 119.9(4) . . ?
C27 C26 C25 119.4(4) . . ?
C26 C27 C28 120.5(4) . . ?
C23 C28 C27 121.0(4) . . ?
C30 C29 C34 118.0(3) . . ?
C30 C29 P2 119.2(3) . . ?
C34 C29 P2 122.7(3) . . ?
C29 C30 C31 121.0(4) . . ?
C32 C31 C30 120.4(4) . . ?
C31 C32 C33 119.4(4) . . ?
C32 C33 C34 120.8(4) . . ?
C33 C34 C29 120.4(4) . . ?
C40 C35 C36 119.1(3) . . ?
C40 C35 P2 117.8(3) . . ?
C36 C35 P2 123.1(3) . . ?
C37 C36 C35 120.0(3) . . ?
C38 C37 C36 120.4(4) . . ?
C39 C38 C37 119.5(4) . . ?
C38 C39 C40 120.7(4) . . ?
C35 C40 C39 120.2(4) . . ?
C42 C41 C46 118.9(3) . . ?
C42 C41 P2 123.6(3) . . ?
C46 C41 P2 117.5(3) . . ?
C41 C42 C43 120.5(4) . . ?
C44 C43 C42 119.9(4) . . ?
C45 C44 C43 120.0(4) . . ?
C44 C45 C46 120.1(4) . . ?
C45 C46 C41 120.6(4) . . ?
O5 C47 C48 106.3(6) . . ?
C49 C48 C47 103.1(7) . . ?
C48 C49 C50 100.4(6) . . ?
O5 C50 C49 103.7(6) . . ?
O2 B1 O1 120.9(4) . . ?
O2 B1 Pt1 123.6(3) . . ?
O1 B1 Pt1 115.5(3) . . ?
O3 B2 O4 119.6(4) . . ?
O3 B2 Pt1 125.0(3) . . ?
O4 B2 Pt1 115.5(3) . . ?
B1 O1 C1 121.7(3) . . ?
B1 O2 C3 119.2(3) . . ?
B2 O3 C6 121.1(3) . . ?
B2 O4 C8 121.5(3) . . ?
C47 O5 C50 107.7(5) . . ?
C17 P1 C11 101.51(17) . . ?
C17 P1 C23 104.80(16) . . ?
C11 P1 C23 99.65(16) . . ?
C17 P1 Pt1 114.74(12) . . ?
C11 P1 Pt1 114.02(12) . . ?
C23 P1 Pt1 119.63(12) . . ?
C35 P2 C41 102.05(17) . . ?
C35 P2 C29 104.01(17) . . ?
C41 P2 C29 100.07(16) . . ?
C35 P2 Pt1 115.36(12) . . ?
C41 P2 Pt1 112.57(12) . . ?
C29 P2 Pt1 120.26(12) . . ?
B2 Pt1 B1 76.18(13) . . ?
B2 Pt1 P2 160.07(12) . . ?
B1 Pt1 P2 86.52(12) . . ?
B2 Pt1 P1 86.99(12) . . ?
B1 Pt1 P1 161.07(12) . . ?
P2 Pt1 P1 111.44(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 50.2(4) . . . . ?
O1 C1 C2 C5 -71.5(4) . . . . ?
O1 C1 C2 C4 167.5(3) . . . . ?
C1 C2 C3 O2 -55.4(4) . . . . ?
C5 C2 C3 O2 65.9(4) . . . . ?
C4 C2 C3 O2 -173.0(3) . . . . ?
O3 C6 C7 C8 -53.2(4) . . . . ?
O3 C6 C7 C10 -171.7(3) . . . . ?
O3 C6 C7 C9 66.9(4) . . . . ?
C6 C7 C8 O4 52.3(4) . . . . ?
C10 C7 C8 O4 170.6(3) . . . . ?
C9 C7 C8 O4 -68.6(4) . . . . ?
C16 C11 C12 C13 -1.2(6) . . . . ?
P1 C11 C12 C13 -179.1(3) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C11 0.0(7) . . . . ?
C12 C11 C16 C15 0.7(6) . . . . ?
P1 C11 C16 C15 178.5(3) . . . . ?
C22 C17 C18 C19 -0.1(6) . . . . ?
P1 C17 C18 C19 -178.3(3) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C18 C17 C22 C21 0.1(6) . . . . ?
P1 C17 C22 C21 178.2(3) . . . . ?
C20 C21 C22 C17 -0.2(6) . . . . ?
C28 C23 C24 C25 -0.7(6) . . . . ?
P1 C23 C24 C25 178.9(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C27 0.7(6) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C24 C23 C28 C27 1.0(6) . . . . ?
P1 C23 C28 C27 -178.5(3) . . . . ?
C26 C27 C28 C23 -0.5(6) . . . . ?
C34 C29 C30 C31 2.5(6) . . . . ?
P2 C29 C30 C31 -175.5(3) . . . . ?
C29 C30 C31 C32 -1.1(6) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C31 C32 C33 C34 1.9(6) . . . . ?
C32 C33 C34 C29 -0.5(6) . . . . ?
C30 C29 C34 C33 -1.8(6) . . . . ?
P2 C29 C34 C33 176.2(3) . . . . ?
C40 C35 C36 C37 0.0(6) . . . . ?
P2 C35 C36 C37 -178.4(3) . . . . ?
C35 C36 C37 C38 0.4(6) . . . . ?
C36 C37 C38 C39 -0.6(6) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C36 C35 C40 C39 -0.3(6) . . . . ?
P2 C35 C40 C39 178.2(3) . . . . ?
C38 C39 C40 C35 0.1(6) . . . . ?
C46 C41 C42 C43 0.0(6) . . . . ?
P2 C41 C42 C43 -179.8(3) . . . . ?
C41 C42 C43 C44 1.1(6) . . . . ?
C42 C43 C44 C45 -1.3(7) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 C41 1.0(6) . . . . ?
C42 C41 C46 C45 -1.1(6) . . . . ?
P2 C41 C46 C45 178.7(3) . . . . ?
O5 C47 C48 C49 -36.5(10) . . . . ?
C47 C48 C49 C50 42.4(11) . . . . ?
C48 C49 C50 O5 -35.6(11) . . . . ?
O2 B1 O1 C1 0.5(6) . . . . ?
Pt1 B1 O1 C1 -178.2(3) . . . . ?
C2 C1 O1 B1 -24.7(5) . . . . ?
O1 B1 O2 C3 -5.6(5) . . . . ?
Pt1 B1 O2 C3 173.0(3) . . . . ?
C2 C3 O2 B1 34.7(5) . . . . ?
O4 B2 O3 C6 -4.2(5) . . . . ?
Pt1 B2 O3 C6 175.0(3) . . . . ?
C7 C6 O3 B2 30.9(5) . . . . ?
O3 B2 O4 C8 3.4(5) . . . . ?
Pt1 B2 O4 C8 -175.9(3) . . . . ?
C7 C8 O4 B2 -29.3(5) . . . . ?
C48 C47 O5 C50 12.4(10) . . . . ?
C49 C50 O5 C47 13.5(11) . . . . ?
C22 C17 P1 C11 83.5(4) . . . . ?
C18 C17 P1 C11 -98.3(3) . . . . ?
C22 C17 P1 C23 -19.8(4) . . . . ?
C18 C17 P1 C23 158.3(3) . . . . ?
C22 C17 P1 Pt1 -153.0(3) . . . . ?
C18 C17 P1 Pt1 25.1(4) . . . . ?
C16 C11 P1 C17 9.8(4) . . . . ?
C12 C11 P1 C17 -172.4(3) . . . . ?
C16 C11 P1 C23 117.2(3) . . . . ?
C12 C11 P1 C23 -65.0(3) . . . . ?
C16 C11 P1 Pt1 -114.1(3) . . . . ?
C12 C11 P1 Pt1 63.6(3) . . . . ?
C28 C23 P1 C17 -102.6(3) . . . . ?
C24 C23 P1 C17 77.9(3) . . . . ?
C28 C23 P1 C11 152.7(3) . . . . ?
C24 C23 P1 C11 -26.9(3) . . . . ?
C28 C23 P1 Pt1 27.8(3) . . . . ?
C24 C23 P1 Pt1 -151.7(3) . . . . ?
C40 C35 P2 C41 -94.1(3) . . . . ?
C36 C35 P2 C41 84.4(3) . . . . ?
C40 C35 P2 C29 162.2(3) . . . . ?
C36 C35 P2 C29 -19.4(4) . . . . ?
C40 C35 P2 Pt1 28.3(3) . . . . ?
C36 C35 P2 Pt1 -153.2(3) . . . . ?
C42 C41 P2 C35 12.4(4) . . . . ?
C46 C41 P2 C35 -167.4(3) . . . . ?
C42 C41 P2 C29 119.3(3) . . . . ?
C46 C41 P2 C29 -60.6(3) . . . . ?
C42 C41 P2 Pt1 -111.8(3) . . . . ?
C46 C41 P2 Pt1 68.4(3) . . . . ?
C30 C29 P2 C35 -97.4(3) . . . . ?
C34 C29 P2 C35 84.7(3) . . . . ?
C30 C29 P2 C41 157.4(3) . . . . ?
C34 C29 P2 C41 -20.5(3) . . . . ?
C30 C29 P2 Pt1 33.7(4) . . . . ?
C34 C29 P2 Pt1 -144.3(3) . . . . ?

_refine_diff_density_max         1.814
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_wo39wo
_database_code_depnum_ccdc_archive 'CCDC 1881534'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H52 B2 N2 O2 P2 Pt, C4 H8 O, 0.5 (C4 H8 O)'
_chemical_formula_sum            'C52 H64 B2 N2 O3.50 P2 Pt'
_chemical_formula_weight         1051.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/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                   13.1260(3)
_cell_length_b                   12.8989(3)
_cell_length_c                   29.1381(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.612(2)
_cell_angle_gamma                90
_cell_volume                     4849.02(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28392
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      30.14

_exptl_crystal_description       rhombohedron
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;



_exptl_crystal_recrystallization_method 
;
 Diffusion of n-pentane into a solution in THF at -40 deg C.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a glass fibre
 and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 19 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 1.0 deg in ω.
 Each frame was exposured for 15 s. Nominal crystal to detector distance 43 mm.
;



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_detector_type            EOS
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            29889
_diffrn_reflns_av_unetI/netI     0.1785
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        29.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29889
_reflns_number_gt                17184
_reflns_threshold_expression     'I > 2σ(I)'



_computing_data_collection       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 The crystal is weakly non-merohedrally twinned by 177.19° rotation about the
 b axis. The structure was refined as a 2-component twin. The twin ratio 
 refined to 0.0571(7). Only reflection belonging to the major component was 
 used in the refinement.

 The structure contains 1.5 molecules of THF in the asymmetric unit. 
 The half-occupied molecule is disordered around a centre of inversion. 
 The latter molecules was refined employing geometry restraints (SAME); 
 the DSR programme was used in the refinement (D. Kratzert,
 J.J. Holstein, I. Krossing, J. Appl. Cryst. 2015, 48, 933-938).

 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.

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



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29889
_refine_ls_number_parameters     593
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0500
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_restrained_S_all      0.791
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.55540(2) 0.37662(2) 0.37302(2) 0.01089(3) Uani 1 1 d . . . . .
P1 P 0.60308(6) 0.20250(6) 0.38152(3) 0.01213(18) Uani 1 1 d . . . . .
P2 P 0.71340(6) 0.46324(6) 0.38336(3) 0.01239(18) Uani 1 1 d . . . . .
O1 O 0.32235(15) 0.34401(15) 0.32917(6) 0.0153(5) Uani 1 1 d . . . . .
O2 O 0.35687(15) 0.32477(16) 0.40824(6) 0.0155(5) Uani 1 1 d . . . . .
N1 N 0.4475(2) 0.5719(2) 0.32078(8) 0.0165(6) Uani 1 1 d . . . . .
N2 N 0.44516(19) 0.5805(2) 0.39866(8) 0.0157(6) Uani 1 1 d . . . . .
C1 C 0.3939(3) 0.6675(2) 0.32707(10) 0.0212(8) Uani 1 1 d . . . . .
H1A H 0.318950 0.661469 0.314112 0.025 Uiso 1 1 calc R U . . .
H1B H 0.422871 0.726073 0.311656 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4125(3) 0.6827(3) 0.38011(10) 0.0197(8) Uani 1 1 d . . . . .
H2A H 0.467193 0.735033 0.390187 0.024 Uiso 1 1 calc R U . . .
H2B H 0.348119 0.704947 0.390456 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4481(3) 0.5371(3) 0.27418(10) 0.0290(9) Uani 1 1 d . . . . .
H3A H 0.376698 0.532571 0.256923 0.044 Uiso 1 1 calc R U . . .
H3B H 0.480714 0.468573 0.275185 0.044 Uiso 1 1 calc R U . . .
H3C H 0.487231 0.586217 0.258521 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4700(2) 0.5680(3) 0.44852(10) 0.0230(8) Uani 1 1 d . . . . .
H4A H 0.531314 0.609508 0.461075 0.035 Uiso 1 1 calc R U . . .
H4B H 0.484260 0.494741 0.456062 0.035 Uiso 1 1 calc R U . . .
H4C H 0.411316 0.591110 0.462396 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2227(2) 0.3435(2) 0.34410(10) 0.0164(8) Uani 1 1 d . . . . .
C6 C 0.2498(2) 0.2922(2) 0.39316(10) 0.0162(7) Uani 1 1 d . . . . .
C7 C 0.1453(2) 0.2834(3) 0.30884(10) 0.0243(8) Uani 1 1 d . . . . .
H7A H 0.134528 0.319338 0.278697 0.036 Uiso 1 1 calc R U . . .
H7B H 0.079277 0.278495 0.319842 0.036 Uiso 1 1 calc R U . . .
H7C H 0.172158 0.213575 0.305203 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1902(2) 0.4561(2) 0.34661(11) 0.0242(8) Uani 1 1 d . . . . .
H8A H 0.241244 0.492915 0.369682 0.036 Uiso 1 1 calc R U . . .
H8B H 0.122132 0.459464 0.355833 0.036 Uiso 1 1 calc R U . . .
H8C H 0.186218 0.488625 0.315931 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2501(2) 0.1747(2) 0.39138(11) 0.0242(8) Uani 1 1 d . . . . .
H9A H 0.285752 0.151678 0.366445 0.036 Uiso 1 1 calc R U . . .
H9B H 0.178575 0.149240 0.385181 0.036 Uiso 1 1 calc R U . . .
H9C H 0.286242 0.147389 0.421375 0.036 Uiso 1 1 calc R U . . .
C10 C 0.1861(2) 0.3303(3) 0.42803(10) 0.0240(8) Uani 1 1 d . . . . .
H10A H 0.206196 0.292568 0.457494 0.036 Uiso 1 1 calc R U . . .
H10B H 0.112355 0.318496 0.415676 0.036 Uiso 1 1 calc R U . . .
H10C H 0.198303 0.404618 0.433519 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6141(2) 0.1523(2) 0.44106(10) 0.0132(7) Uani 1 1 d . . . . .
C12 C 0.5464(2) 0.1896(2) 0.46836(10) 0.0171(7) Uani 1 1 d . . . . .
H12 H 0.498064 0.242174 0.456450 0.020 Uiso 1 1 calc R U . . .
C13 C 0.5483(3) 0.1510(2) 0.51286(10) 0.0224(8) Uani 1 1 d . . . . .
H13 H 0.500448 0.176118 0.531019 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6196(3) 0.0762(3) 0.53085(11) 0.0273(9) Uani 1 1 d . . . . .
H14 H 0.621306 0.050479 0.561534 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6883(3) 0.0387(3) 0.50453(11) 0.0278(9) Uani 1 1 d . . . . .
H15 H 0.737048 -0.013274 0.516863 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6861(3) 0.0770(2) 0.45992(10) 0.0210(8) Uani 1 1 d . . . . .
H16 H 0.734255 0.051639 0.441941 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7211(2) 0.1572(2) 0.36322(10) 0.0148(7) Uani 1 1 d . . . . .
C18 C 0.8184(2) 0.1832(2) 0.39018(11) 0.0200(8) Uani 1 1 d . . . . .
H18 H 0.821596 0.218294 0.419073 0.024 Uiso 1 1 calc R U . . .
C19 C 0.9095(2) 0.1579(2) 0.37488(12) 0.0260(9) Uani 1 1 d . . . . .
H19 H 0.974574 0.175364 0.393482 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9060(3) 0.1073(3) 0.33249(11) 0.0269(9) Uani 1 1 d . . . . .
H20 H 0.968253 0.090252 0.321976 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8116(3) 0.0823(3) 0.30599(11) 0.0254(9) Uani 1 1 d . . . . .
H21 H 0.808825 0.048021 0.276933 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7204(2) 0.1063(2) 0.32101(10) 0.0186(8) Uani 1 1 d . . . . .
H22 H 0.656042 0.087651 0.302163 0.022 Uiso 1 1 calc R U . . .
C23 C 0.5059(2) 0.1161(3) 0.34778(9) 0.0119(6) Uani 1 1 d . . . . .
C24 C 0.4832(2) 0.0183(2) 0.36259(10) 0.0166(7) Uani 1 1 d . . . . .
H24 H 0.520075 -0.007732 0.391417 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4080(2) -0.0416(2) 0.33604(11) 0.0201(8) Uani 1 1 d . . . . .
H25 H 0.393019 -0.108396 0.346795 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3544(2) -0.0059(3) 0.29432(11) 0.0201(8) Uani 1 1 d . . . . .
H26 H 0.302735 -0.047956 0.276137 0.024 Uiso 1 1 calc R U . . .
C27 C 0.3755(2) 0.0912(2) 0.27870(10) 0.0192(8) Uani 1 1 d . . . . .
H27 H 0.338634 0.115892 0.249622 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4506(2) 0.1531(2) 0.30534(10) 0.0145(8) Uani 1 1 d . . . . .
H28 H 0.464257 0.220403 0.294739 0.017 Uiso 1 1 calc R U . . .
C29 C 0.7092(2) 0.6043(2) 0.39022(10) 0.0134(7) Uani 1 1 d . . . . .
C30 C 0.6730(2) 0.6660(3) 0.35149(11) 0.0203(8) Uani 1 1 d . . . . .
H30 H 0.653369 0.634379 0.321724 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6652(3) 0.7717(3) 0.35543(12) 0.0254(8) Uani 1 1 d . . . . .
H31 H 0.640583 0.812347 0.328485 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6929(3) 0.8189(3) 0.39827(13) 0.0299(10) Uani 1 1 d . . . . .
H32 H 0.687901 0.892037 0.400996 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7277(3) 0.7595(3) 0.43694(12) 0.0341(10) Uani 1 1 d . . . . .
H33 H 0.746166 0.791803 0.466601 0.041 Uiso 1 1 calc R U . . .
C34 C 0.7363(2) 0.6529(3) 0.43338(11) 0.0249(9) Uani 1 1 d . . . . .
H34 H 0.760751 0.612803 0.460525 0.030 Uiso 1 1 calc R U . . .
C35 C 0.7892(2) 0.4526(2) 0.33693(9) 0.0118(7) Uani 1 1 d . . . . .
C36 C 0.8711(2) 0.5183(2) 0.33271(10) 0.0170(7) Uani 1 1 d . . . . .
H36 H 0.889636 0.572509 0.354735 0.020 Uiso 1 1 calc R U . . .
C37 C 0.9253(2) 0.5057(3) 0.29713(10) 0.0203(8) Uani 1 1 d . . . . .
H37 H 0.980861 0.551327 0.294715 0.024 Uiso 1 1 calc R U . . .
C38 C 0.9002(2) 0.4279(3) 0.26499(10) 0.0214(8) Uani 1 1 d . . . . .
H38 H 0.938736 0.419320 0.240667 0.026 Uiso 1 1 calc R U . . .
C39 C 0.8189(2) 0.3620(3) 0.26804(10) 0.0227(8) Uani 1 1 d . . . . .
H39 H 0.801262 0.307970 0.245867 0.027 Uiso 1 1 calc R U . . .
C40 C 0.7629(2) 0.3752(3) 0.30365(9) 0.0190(7) Uani 1 1 d . . . . .
H40 H 0.705989 0.330814 0.305303 0.023 Uiso 1 1 calc R U . . .
C41 C 0.7998(2) 0.4223(2) 0.43709(10) 0.0135(7) Uani 1 1 d . . . . .
C42 C 0.7518(2) 0.3908(3) 0.47372(10) 0.0202(8) Uani 1 1 d . . . . .
H42 H 0.678422 0.393534 0.470188 0.024 Uiso 1 1 calc R U . . .
C43 C 0.8105(3) 0.3558(3) 0.51505(10) 0.0280(9) Uani 1 1 d . . . . .
H43 H 0.777092 0.335643 0.539943 0.034 Uiso 1 1 calc R U . . .
C44 C 0.9164(3) 0.3496(3) 0.52060(11) 0.0261(9) Uani 1 1 d . . . . .
H44 H 0.956202 0.324070 0.548892 0.031 Uiso 1 1 calc R U . . .
C45 C 0.9646(2) 0.3811(3) 0.48461(10) 0.0244(8) Uani 1 1 d . . . . .
H45 H 1.038010 0.377763 0.488330 0.029 Uiso 1 1 calc R U . . .
C46 C 0.9068(2) 0.4173(2) 0.44318(10) 0.0199(8) Uani 1 1 d . . . . .
H46 H 0.940752 0.438913 0.418705 0.024 Uiso 1 1 calc R U . . .
B1 B 0.4759(3) 0.5165(3) 0.36366(12) 0.0155(8) Uani 1 1 d . . . . .
B2 B 0.3999(3) 0.3462(3) 0.36917(12) 0.0138(8) Uani 1 1 d . . . . .
O3 O 0.9844(3) 0.2541(3) 0.62896(11) 0.0899(12) Uani 1 1 d D . . . .
C47 C 0.8869(3) 0.2321(4) 0.64433(17) 0.0807(18) Uani 1 1 d D . . . .
H47A H 0.852030 0.297484 0.650228 0.097 Uiso 1 1 calc R U . . .
H47B H 0.839991 0.192385 0.620075 0.097 Uiso 1 1 calc R U . . .
C48 C 0.9109(3) 0.1739(4) 0.68546(16) 0.0736(17) Uani 1 1 d D . . . .
H48A H 0.891009 0.100408 0.679566 0.088 Uiso 1 1 calc R U . . .
H48B H 0.874398 0.201644 0.709668 0.088 Uiso 1 1 calc R U . . .
C49 C 1.0280(3) 0.1842(3) 0.70080(13) 0.0519(12) Uani 1 1 d D . . . .
H49A H 1.046704 0.246775 0.720196 0.062 Uiso 1 1 calc R U . . .
H49B H 1.058387 0.122214 0.718168 0.062 Uiso 1 1 calc R U . . .
C50 C 1.0603(3) 0.1931(3) 0.65546(16) 0.0580(14) Uani 1 1 d D . . . .
H50A H 1.129107 0.226599 0.658791 0.070 Uiso 1 1 calc R U . . .
H50B H 1.063526 0.124056 0.640981 0.070 Uiso 1 1 calc R U . . .
O4 O 0.9974(17) 0.0407(13) 0.5328(6) 0.184(7) Uani 0.5 1 d D U P A -1
C51 C 0.9281(8) -0.0644(9) 0.5253(5) 0.047(3) Uani 0.5 1 d D U P A -1
H51A H 0.946509 -0.115546 0.550811 0.056 Uiso 0.5 1 calc R U P A -1
H51B H 0.852451 -0.051392 0.518680 0.056 Uiso 0.5 1 calc R U P A -1
C52 C 0.9686(15) -0.0874(15) 0.4861(8) 0.112(7) Uani 0.5 1 d D U P A -1
H52A H 0.907931 -0.107520 0.462238 0.135 Uiso 0.5 1 calc R U P A -1
H52B H 1.008863 -0.151847 0.494127 0.135 Uiso 0.5 1 calc R U P A -1
C53 C 1.0374(15) -0.0198(16) 0.4588(6) 0.095(5) Uani 0.5 1 d D U P A -1
H53A H 1.108646 -0.046698 0.460551 0.114 Uiso 0.5 1 calc R U P A -1
H53B H 1.004393 -0.004423 0.426200 0.114 Uiso 0.5 1 calc R U P A -1
C54 C 1.029(2) 0.0677(16) 0.4927(5) 0.116(8) Uani 0.5 1 d D U P A -1
H54A H 1.098338 0.100988 0.501045 0.140 Uiso 0.5 1 calc R U P A -1
H54B H 0.980874 0.120259 0.476428 0.140 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 B2 2.062(4) . ?
Pt1 B1 2.077(4) . ?
Pt1 P2 2.3259(8) . ?
Pt1 P1 2.3325(8) . ?
P1 C17 1.825(3) . ?
P1 C11 1.833(3) . ?
P1 C23 1.836(3) . ?
P2 C35 1.826(3) . ?
P2 C29 1.832(3) . ?
P2 C41 1.834(3) . ?
O1 B2 1.399(4) . ?
O1 C5 1.453(3) . ?
O2 B2 1.388(4) . ?
O2 C6 1.455(3) . ?
N1 B1 1.428(4) . ?
N1 C3 1.432(4) . ?
N1 C1 1.447(4) . ?
N2 B1 1.427(4) . ?
N2 C4 1.438(3) . ?
N2 C2 1.459(4) . ?
C1 C2 1.532(4) . ?
C5 C7 1.518(4) . ?
C5 C8 1.520(4) . ?
C5 C6 1.556(4) . ?
C6 C10 1.513(4) . ?
C6 C9 1.515(4) . ?
C11 C12 1.384(4) . ?
C11 C16 1.395(4) . ?
C12 C13 1.384(4) . ?
C13 C14 1.379(4) . ?
C14 C15 1.375(4) . ?
C15 C16 1.386(4) . ?
C17 C22 1.393(4) . ?
C17 C18 1.410(4) . ?
C18 C19 1.391(4) . ?
C19 C20 1.390(4) . ?
C20 C21 1.373(4) . ?
C21 C22 1.382(4) . ?
C23 C24 1.384(4) . ?
C23 C28 1.398(4) . ?
C24 C25 1.375(4) . ?
C25 C26 1.367(4) . ?
C26 C27 1.378(4) . ?
C27 C28 1.389(4) . ?
C29 C30 1.391(4) . ?
C29 C34 1.392(4) . ?
C30 C31 1.374(4) . ?
C31 C32 1.376(4) . ?
C32 C33 1.370(4) . ?
C33 C34 1.385(4) . ?
C35 C40 1.390(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.371(4) . ?
C37 C38 1.370(4) . ?
C38 C39 1.380(4) . ?
C39 C40 1.387(4) . ?
C41 C46 1.384(4) . ?
C41 C42 1.396(4) . ?
C42 C43 1.381(4) . ?
C43 C44 1.373(4) . ?
C44 C45 1.382(4) . ?
C45 C46 1.384(4) . ?
O3 C50 1.387(4) . ?
O3 C47 1.460(5) . ?
C47 C48 1.400(5) . ?
C48 C49 1.525(5) . ?
C49 C50 1.464(5) . ?
O4 C54 1.358(15) . ?
O4 C51 1.625(15) . ?
C51 C52 1.379(15) . ?
C52 C53 1.571(16) . ?
C53 C54 1.52(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
B2 Pt1 B1 71.91(13) . . ?
B2 Pt1 P2 161.60(9) . . ?
B1 Pt1 P2 90.82(10) . . ?
B2 Pt1 P1 93.79(10) . . ?
B1 Pt1 P1 165.67(10) . . ?
P2 Pt1 P1 103.50(3) . . ?
C17 P1 C11 103.87(14) . . ?
C17 P1 C23 101.10(13) . . ?
C11 P1 C23 102.61(13) . . ?
C17 P1 Pt1 120.20(10) . . ?
C11 P1 Pt1 114.46(10) . . ?
C23 P1 Pt1 112.40(10) . . ?
C35 P2 C29 100.78(14) . . ?
C35 P2 C41 105.96(13) . . ?
C29 P2 C41 102.65(13) . . ?
C35 P2 Pt1 117.54(10) . . ?
C29 P2 Pt1 116.56(10) . . ?
C41 P2 Pt1 111.65(10) . . ?
B2 O1 C5 107.9(2) . . ?
B2 O2 C6 109.0(2) . . ?
B1 N1 C3 128.8(3) . . ?
B1 N1 C1 111.8(2) . . ?
C3 N1 C1 118.4(2) . . ?
B1 N2 C4 128.0(3) . . ?
B1 N2 C2 111.2(3) . . ?
C4 N2 C2 118.2(2) . . ?
N1 C1 C2 104.3(2) . . ?
N2 C2 C1 103.8(2) . . ?
O1 C5 C7 109.1(2) . . ?
O1 C5 C8 106.6(2) . . ?
C7 C5 C8 111.2(3) . . ?
O1 C5 C6 102.2(2) . . ?
C7 C5 C6 114.6(3) . . ?
C8 C5 C6 112.4(3) . . ?
O2 C6 C10 109.0(2) . . ?
O2 C6 C9 106.9(2) . . ?
C10 C6 C9 110.7(3) . . ?
O2 C6 C5 101.5(2) . . ?
C10 C6 C5 114.7(3) . . ?
C9 C6 C5 113.3(3) . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 P1 118.3(2) . . ?
C16 C11 P1 123.3(2) . . ?
C11 C12 C13 120.7(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C16 119.7(3) . . ?
C15 C16 C11 120.9(3) . . ?
C22 C17 C18 117.5(3) . . ?
C22 C17 P1 122.7(2) . . ?
C18 C17 P1 119.4(2) . . ?
C19 C18 C17 120.6(3) . . ?
C20 C19 C18 120.3(3) . . ?
C21 C20 C19 119.3(3) . . ?
C20 C21 C22 120.9(3) . . ?
C21 C22 C17 121.3(3) . . ?
C24 C23 C28 118.7(3) . . ?
C24 C23 P1 123.7(2) . . ?
C28 C23 P1 117.6(2) . . ?
C25 C24 C23 120.7(3) . . ?
C26 C25 C24 120.7(3) . . ?
C25 C26 C27 119.8(3) . . ?
C26 C27 C28 120.2(3) . . ?
C27 C28 C23 119.9(3) . . ?
C30 C29 C34 117.9(3) . . ?
C30 C29 P2 119.5(2) . . ?
C34 C29 P2 122.6(2) . . ?
C31 C30 C29 121.3(3) . . ?
C30 C31 C32 120.2(3) . . ?
C33 C32 C31 119.4(3) . . ?
C32 C33 C34 120.9(3) . . ?
C33 C34 C29 120.3(3) . . ?
C40 C35 C36 118.2(3) . . ?
C40 C35 P2 118.2(2) . . ?
C36 C35 P2 123.7(2) . . ?
C37 C36 C35 120.7(3) . . ?
C38 C37 C36 120.7(3) . . ?
C37 C38 C39 119.9(3) . . ?
C38 C39 C40 119.7(3) . . ?
C39 C40 C35 120.8(3) . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 P2 125.2(2) . . ?
C42 C41 P2 116.2(2) . . ?
C43 C42 C41 120.3(3) . . ?
C44 C43 C42 120.8(3) . . ?
C43 C44 C45 119.3(3) . . ?
C44 C45 C46 120.4(3) . . ?
C41 C46 C45 120.6(3) . . ?
N2 B1 N1 105.8(3) . . ?
N2 B1 Pt1 127.6(2) . . ?
N1 B1 Pt1 126.4(2) . . ?
O2 B2 O1 109.6(3) . . ?
O2 B2 Pt1 122.8(2) . . ?
O1 B2 Pt1 127.6(2) . . ?
C50 O3 C47 107.4(3) . . ?
C48 C47 O3 107.1(4) . . ?
C47 C48 C49 105.1(4) . . ?
C50 C49 C48 100.7(3) . . ?
O3 C50 C49 104.5(3) . . ?
C54 O4 C51 110.7(14) . . ?
C52 C51 O4 89.9(9) . . ?
C51 C52 C53 130.1(13) . . ?
C54 C53 C52 88.3(11) . . ?
O4 C54 C53 116.0(15) . . ?

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
B1 N1 C1 C2 13.1(3) . . . . ?
C3 N1 C1 C2 -177.9(3) . . . . ?
B1 N2 C2 C1 16.6(3) . . . . ?
C4 N2 C2 C1 179.5(3) . . . . ?
N1 C1 C2 N2 -17.4(3) . . . . ?
B2 O1 C5 C7 -148.5(3) . . . . ?
B2 O1 C5 C8 91.3(3) . . . . ?
B2 O1 C5 C6 -26.9(3) . . . . ?
B2 O2 C6 C10 -145.7(3) . . . . ?
B2 O2 C6 C9 94.6(3) . . . . ?
B2 O2 C6 C5 -24.3(3) . . . . ?
O1 C5 C6 O2 30.5(3) . . . . ?
C7 C5 C6 O2 148.3(3) . . . . ?
C8 C5 C6 O2 -83.5(3) . . . . ?
O1 C5 C6 C10 147.8(3) . . . . ?
C7 C5 C6 C10 -94.4(3) . . . . ?
C8 C5 C6 C10 33.9(4) . . . . ?
O1 C5 C6 C9 -83.8(3) . . . . ?
C7 C5 C6 C9 34.0(4) . . . . ?
C8 C5 C6 C9 162.3(3) . . . . ?
C17 P1 C11 C12 167.8(2) . . . . ?
C23 P1 C11 C12 -87.3(3) . . . . ?
Pt1 P1 C11 C12 34.8(3) . . . . ?
C17 P1 C11 C16 -13.4(3) . . . . ?
C23 P1 C11 C16 91.5(3) . . . . ?
Pt1 P1 C11 C16 -146.4(2) . . . . ?
C16 C11 C12 C13 -1.7(4) . . . . ?
P1 C11 C12 C13 177.2(2) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C11 -0.9(5) . . . . ?
C12 C11 C16 C15 1.4(5) . . . . ?
P1 C11 C16 C15 -177.4(2) . . . . ?
C11 P1 C17 C22 130.1(3) . . . . ?
C23 P1 C17 C22 24.0(3) . . . . ?
Pt1 P1 C17 C22 -100.3(3) . . . . ?
C11 P1 C17 C18 -56.5(3) . . . . ?
C23 P1 C17 C18 -162.6(2) . . . . ?
Pt1 P1 C17 C18 73.1(3) . . . . ?
C22 C17 C18 C19 -0.4(5) . . . . ?
P1 C17 C18 C19 -174.1(2) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C20 C21 C22 C17 0.5(5) . . . . ?
C18 C17 C22 C21 -0.2(5) . . . . ?
P1 C17 C22 C21 173.3(2) . . . . ?
C17 P1 C23 C24 85.5(3) . . . . ?
C11 P1 C23 C24 -21.7(3) . . . . ?
Pt1 P1 C23 C24 -145.1(2) . . . . ?
C17 P1 C23 C28 -96.1(2) . . . . ?
C11 P1 C23 C28 156.8(2) . . . . ?
Pt1 P1 C23 C28 33.3(2) . . . . ?
C28 C23 C24 C25 0.2(4) . . . . ?
P1 C23 C24 C25 178.6(2) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C23 1.0(5) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
P1 C23 C28 C27 -179.4(2) . . . . ?
C35 P2 C29 C30 54.3(3) . . . . ?
C41 P2 C29 C30 163.6(2) . . . . ?
Pt1 P2 C29 C30 -74.1(3) . . . . ?
C35 P2 C29 C34 -128.9(3) . . . . ?
C41 P2 C29 C34 -19.6(3) . . . . ?
Pt1 P2 C29 C34 102.7(2) . . . . ?
C34 C29 C30 C31 0.7(5) . . . . ?
P2 C29 C30 C31 177.7(3) . . . . ?
C29 C30 C31 C32 -0.3(5) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 C34 0.6(6) . . . . ?
C32 C33 C34 C29 -0.2(6) . . . . ?
C30 C29 C34 C33 -0.5(5) . . . . ?
P2 C29 C34 C33 -177.3(3) . . . . ?
C29 P2 C35 C40 -143.0(2) . . . . ?
C41 P2 C35 C40 110.3(2) . . . . ?
Pt1 P2 C35 C40 -15.3(3) . . . . ?
C29 P2 C35 C36 36.2(3) . . . . ?
C41 P2 C35 C36 -70.4(3) . . . . ?
Pt1 P2 C35 C36 164.0(2) . . . . ?
C40 C35 C36 C37 -1.1(4) . . . . ?
P2 C35 C36 C37 179.6(2) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C38 C39 C40 C35 -1.4(5) . . . . ?
C36 C35 C40 C39 1.9(4) . . . . ?
P2 C35 C40 C39 -178.8(2) . . . . ?
C35 P2 C41 C46 18.4(3) . . . . ?
C29 P2 C41 C46 -86.9(3) . . . . ?
Pt1 P2 C41 C46 147.5(2) . . . . ?
C35 P2 C41 C42 -159.3(2) . . . . ?
C29 P2 C41 C42 95.4(3) . . . . ?
Pt1 P2 C41 C42 -30.2(3) . . . . ?
C46 C41 C42 C43 0.1(5) . . . . ?
P2 C41 C42 C43 178.1(3) . . . . ?
C41 C42 C43 C44 -1.1(5) . . . . ?
C42 C43 C44 C45 1.3(5) . . . . ?
C43 C44 C45 C46 -0.7(5) . . . . ?
C42 C41 C46 C45 0.5(5) . . . . ?
P2 C41 C46 C45 -177.2(3) . . . . ?
C44 C45 C46 C41 -0.2(5) . . . . ?
C4 N2 B1 N1 -169.7(3) . . . . ?
C2 N2 B1 N1 -8.9(4) . . . . ?
C4 N2 B1 Pt1 6.1(5) . . . . ?
C2 N2 B1 Pt1 166.9(2) . . . . ?
C3 N1 B1 N2 -170.8(3) . . . . ?
C1 N1 B1 N2 -3.2(4) . . . . ?
C3 N1 B1 Pt1 13.3(5) . . . . ?
C1 N1 B1 Pt1 -179.2(2) . . . . ?
C6 O2 B2 O1 8.6(3) . . . . ?
C6 O2 B2 Pt1 -171.7(2) . . . . ?
C5 O1 B2 O2 12.7(3) . . . . ?
C5 O1 B2 Pt1 -166.9(2) . . . . ?
C50 O3 C47 C48 11.2(6) . . . . ?
O3 C47 C48 C49 13.5(6) . . . . ?
C47 C48 C49 C50 -31.8(5) . . . . ?
C47 O3 C50 C49 -32.1(5) . . . . ?
C48 C49 C50 O3 38.8(5) . . . . ?
C54 O4 C51 C52 18.9(19) . . . . ?
O4 C51 C52 C53 -10(2) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C51 O4 C54 C53 -25(3) . . . . ?
C52 C53 C54 O4 17(3) . . . . ?

_refine_diff_density_max         2.305
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_cb15ck
_database_code_depnum_ccdc_archive 'CCDC 1881539'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 B2 N2 O2'
_chemical_formula_sum            'C28 H32 B2 N2 O2'
_chemical_formula_weight         450.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.3489(5)
_cell_length_b                   10.4195(6)
_cell_length_c                   15.5364(8)
_cell_angle_alpha                100.740(5)
_cell_angle_beta                 99.516(5)
_cell_angle_gamma                101.387(5)
_cell_volume                     1272.73(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3121
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.50

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
 (compiled Feb  1 2013,16:14:44)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;



_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            18499
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.545
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5526
_reflns_number_gt                3964
_reflns_threshold_expression     'I > 2σ(I)'


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;



_computing_data_collection       
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
 (compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
 (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
 CrysAlisPro, Agilent Technologies,
 Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
 (compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
 SHELXS-97 (G. M. Sheldrick, Acta Cryst. (2008). A64, 112--122)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 All H atoms were placed in idealised positins and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond.


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



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0481P)²+0.4767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         5526
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4522(2) 0.1987(2) 0.35004(14) 0.0305(5) Uani 1 1 d . . . . .
H1A H 0.371225 0.123980 0.306909 0.046 Uiso 1 1 calc R U . . .
H1B H 0.399021 0.273401 0.365245 0.046 Uiso 1 1 calc R U . . .
H1C H 0.490712 0.169010 0.404422 0.046 Uiso 1 1 calc R U . . .
C2 C 0.9079(2) 0.45971(19) 0.22476(13) 0.0281(4) Uani 1 1 d . . . . .
H2A H 1.025637 0.470992 0.252446 0.042 Uiso 1 1 calc R U . . .
H2B H 0.876789 0.546017 0.238297 0.042 Uiso 1 1 calc R U . . .
H2C H 0.891332 0.428234 0.159707 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6945(2) 0.15818(17) 0.28405(11) 0.0187(4) Uani 1 1 d . . . . .
C4 C 0.6836(2) 0.02382(17) 0.28437(11) 0.0219(4) Uani 1 1 d . . . . .
H4 H 0.596334 -0.026329 0.305378 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8052(2) -0.03548(18) 0.25279(11) 0.0249(4) Uani 1 1 d . . . . .
H5 H 0.800558 -0.127475 0.252259 0.030 Uiso 1 1 calc R U . . .
C6 C 0.9325(2) 0.03780(18) 0.22226(11) 0.0240(4) Uani 1 1 d . . . . .
H6 H 1.013761 -0.004967 0.201400 0.029 Uiso 1 1 calc R U . . .
C7 C 0.9441(2) 0.17269(18) 0.22142(11) 0.0210(4) Uani 1 1 d . . . . .
H7 H 1.031793 0.222549 0.200556 0.025 Uiso 1 1 calc R U . . .
C8 C 0.8231(2) 0.23159(17) 0.25207(10) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.3675(2) 0.23691(19) 0.05322(12) 0.0261(4) Uani 1 1 d . . . . .
C10 C 0.2145(2) 0.29943(19) 0.03288(12) 0.0257(4) Uani 1 1 d . . . . .
C11 C 0.4615(3) 0.2156(2) -0.02194(15) 0.0452(6) Uani 1 1 d . . . . .
H11A H 0.495692 0.300743 -0.039617 0.068 Uiso 1 1 calc R U . . .
H11B H 0.388653 0.148659 -0.073457 0.068 Uiso 1 1 calc R U . . .
H11C H 0.560680 0.183708 -0.001291 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3298(3) 0.1102(2) 0.08809(15) 0.0402(5) Uani 1 1 d . . . . .
H12A H 0.434593 0.086905 0.110389 0.060 Uiso 1 1 calc R U . . .
H12B H 0.260166 0.036444 0.039526 0.060 Uiso 1 1 calc R U . . .
H12C H 0.270044 0.125381 0.136919 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2314(3) 0.3923(2) -0.03056(14) 0.0413(6) Uani 1 1 d . . . . .
H13A H 0.140511 0.439250 -0.032128 0.062 Uiso 1 1 calc R U . . .
H13B H 0.225600 0.339817 -0.090774 0.062 Uiso 1 1 calc R U . . .
H13C H 0.339017 0.458166 -0.010011 0.062 Uiso 1 1 calc R U . . .
C14 C 0.0472(2) 0.1978(2) 0.00219(13) 0.0337(5) Uani 1 1 d . . . . .
H14A H 0.030944 0.145257 0.047541 0.051 Uiso 1 1 calc R U . . .
H14B H 0.045396 0.137432 -0.054653 0.051 Uiso 1 1 calc R U . . .
H14C H -0.042702 0.245067 -0.006128 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5881(2) 0.50072(17) 0.31475(11) 0.0176(4) Uani 1 1 d . . . . .
C16 C 0.4489(2) 0.51451(17) 0.26118(11) 0.0176(4) Uani 1 1 d . . . . .
C17 C 0.6900(2) 0.60305(17) 0.39582(11) 0.0171(4) Uani 1 1 d . . . . .
C18 C 0.7136(2) 0.74111(17) 0.40121(12) 0.0210(4) Uani 1 1 d . . . . .
H18 H 0.655182 0.772062 0.354436 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8208(2) 0.83347(18) 0.47359(12) 0.0249(4) Uani 1 1 d . . . . .
H19 H 0.835863 0.926885 0.475749 0.030 Uiso 1 1 calc R U . . .
C20 C 0.9062(2) 0.79075(19) 0.54276(12) 0.0255(4) Uani 1 1 d . . . . .
H20 H 0.978722 0.854456 0.592656 0.031 Uiso 1 1 calc R U . . .
C21 C 0.8853(2) 0.65466(19) 0.53879(12) 0.0258(4) Uani 1 1 d . . . . .
H21 H 0.943509 0.624575 0.586085 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7794(2) 0.56212(18) 0.46589(11) 0.0219(4) Uani 1 1 d . . . . .
H22 H 0.767337 0.468841 0.463459 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3591(2) 0.62182(16) 0.28528(11) 0.0177(4) Uani 1 1 d . . . . .
C24 C 0.3075(2) 0.69478(18) 0.22370(12) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.331114 0.676694 0.165474 0.028 Uiso 1 1 calc R U . . .
C25 C 0.2225(2) 0.79313(19) 0.24621(13) 0.0303(5) Uani 1 1 d . . . . .
H25 H 0.190211 0.843104 0.203810 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1844(2) 0.8192(2) 0.32986(14) 0.0331(5) Uani 1 1 d . . . . .
H26 H 0.125938 0.886797 0.345094 0.040 Uiso 1 1 calc R U . . .
C27 C 0.2316(2) 0.7463(2) 0.39128(13) 0.0318(5) Uani 1 1 d . . . . .
H27 H 0.204213 0.762820 0.448662 0.038 Uiso 1 1 calc R U . . .
C28 C 0.3189(2) 0.64913(18) 0.36926(12) 0.0236(4) Uani 1 1 d . . . . .
H28 H 0.352026 0.600229 0.412206 0.028 Uiso 1 1 calc R U . . .
B1 B 0.6577(2) 0.3714(2) 0.29338(12) 0.0177(4) Uani 1 1 d . . . . .
B2 B 0.3792(2) 0.4114(2) 0.16895(13) 0.0188(4) Uani 1 1 d . . . . .
N1 N 0.59366(18) 0.24291(14) 0.31086(9) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.80471(17) 0.36219(14) 0.25990(9) 0.0173(3) Uani 1 1 d . . . . .
O1 O 0.47800(15) 0.34118(13) 0.12736(8) 0.0284(3) Uani 1 1 d . . . . .
O2 O 0.21862(15) 0.38249(12) 0.12100(8) 0.0250(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.451(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N2 1.446(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.386(2) . ?
C3 N1 1.391(2) . ?
C3 C8 1.407(2) . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(2) . ?
C7 H7 0.9500 . ?
C8 N2 1.385(2) . ?
C9 O1 1.464(2) . ?
C9 C12 1.515(3) . ?
C9 C11 1.517(3) . ?
C9 C10 1.558(3) . ?
C10 O2 1.468(2) . ?
C10 C13 1.508(3) . ?
C10 C14 1.519(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.362(2) . ?
C15 C17 1.495(2) . ?
C15 B1 1.571(3) . ?
C16 C23 1.490(2) . ?
C16 B2 1.565(2) . ?
C17 C18 1.397(2) . ?
C17 C22 1.398(2) . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.393(2) . ?
C23 C24 1.394(2) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
B1 N2 1.423(2) . ?
B1 N1 1.433(2) . ?
B2 O2 1.367(2) . ?
B2 O1 1.368(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 130.79(16) . . ?
C4 C3 C8 120.84(16) . . ?
N1 C3 C8 108.37(14) . . ?
C3 C4 C5 117.82(17) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C6 C5 C4 121.01(16) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.54(17) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 117.63(17) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C7 C8 N2 130.14(16) . . ?
C7 C8 C3 121.15(16) . . ?
N2 C8 C3 108.69(15) . . ?
O1 C9 C12 106.82(15) . . ?
O1 C9 C11 107.77(15) . . ?
C12 C9 C11 110.18(18) . . ?
O1 C9 C10 101.72(14) . . ?
C12 C9 C10 114.15(17) . . ?
C11 C9 C10 115.32(17) . . ?
O2 C10 C13 107.13(15) . . ?
O2 C10 C14 108.45(15) . . ?
C13 C10 C14 109.92(16) . . ?
O2 C10 C9 102.03(13) . . ?
C13 C10 C9 114.19(17) . . ?
C14 C10 C9 114.45(16) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 125.15(16) . . ?
C16 C15 B1 121.00(15) . . ?
C17 C15 B1 113.84(14) . . ?
C15 C16 C23 123.85(15) . . ?
C15 C16 B2 117.98(15) . . ?
C23 C16 B2 118.17(14) . . ?
C18 C17 C22 117.48(15) . . ?
C18 C17 C15 122.33(15) . . ?
C22 C17 C15 119.88(15) . . ?
C19 C18 C17 121.07(16) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.47(17) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.52(16) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.04(16) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 121.41(17) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C28 C23 C24 117.87(16) . . ?
C28 C23 C16 120.87(15) . . ?
C24 C23 C16 121.22(15) . . ?
C25 C24 C23 120.89(17) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.43(18) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.60(18) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.02(18) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 121.19(17) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?
N2 B1 N1 106.55(15) . . ?
N2 B1 C15 126.60(16) . . ?
N1 B1 C15 126.66(16) . . ?
O2 B2 O1 112.93(15) . . ?
O2 B2 C16 125.17(17) . . ?
O1 B2 C16 121.90(15) . . ?
C3 N1 B1 107.94(14) . . ?
C3 N1 C1 122.12(15) . . ?
B1 N1 C1 129.93(15) . . ?
C8 N2 B1 108.32(14) . . ?
C8 N2 C2 122.22(15) . . ?
B1 N2 C2 128.76(15) . . ?
B2 O1 C9 107.21(14) . . ?
B2 O2 C10 107.11(14) . . ?

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
N1 C3 C4 C5 179.99(16) . . . . ?
C8 C3 C4 C5 0.6(2) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C7 C8 N2 179.08(16) . . . . ?
C6 C7 C8 C3 0.8(2) . . . . ?
C4 C3 C8 C7 -1.1(2) . . . . ?
N1 C3 C8 C7 179.41(14) . . . . ?
C4 C3 C8 N2 -179.66(14) . . . . ?
N1 C3 C8 N2 0.83(18) . . . . ?
O1 C9 C10 O2 -29.22(17) . . . . ?
C12 C9 C10 O2 85.41(17) . . . . ?
C11 C9 C10 O2 -145.51(16) . . . . ?
O1 C9 C10 C13 85.98(18) . . . . ?
C12 C9 C10 C13 -159.39(17) . . . . ?
C11 C9 C10 C13 -30.3(2) . . . . ?
O1 C9 C10 C14 -146.12(15) . . . . ?
C12 C9 C10 C14 -31.5(2) . . . . ?
C11 C9 C10 C14 97.6(2) . . . . ?
C17 C15 C16 C23 -12.3(3) . . . . ?
B1 C15 C16 C23 169.02(16) . . . . ?
C17 C15 C16 B2 167.79(15) . . . . ?
B1 C15 C16 B2 -10.9(2) . . . . ?
C16 C15 C17 C18 -34.6(3) . . . . ?
B1 C15 C17 C18 144.19(17) . . . . ?
C16 C15 C17 C22 151.95(17) . . . . ?
B1 C15 C17 C22 -29.2(2) . . . . ?
C22 C17 C18 C19 -0.4(3) . . . . ?
C15 C17 C18 C19 -174.00(16) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C20 C21 C22 C17 -1.0(3) . . . . ?
C18 C17 C22 C21 1.1(3) . . . . ?
C15 C17 C22 C21 174.89(16) . . . . ?
C15 C16 C23 C28 -47.8(2) . . . . ?
B2 C16 C23 C28 132.17(17) . . . . ?
C15 C16 C23 C24 134.49(18) . . . . ?
B2 C16 C23 C24 -45.6(2) . . . . ?
C28 C23 C24 C25 1.4(3) . . . . ?
C16 C23 C24 C25 179.22(16) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C26 C27 C28 C23 -0.7(3) . . . . ?
C24 C23 C28 C27 -0.5(3) . . . . ?
C16 C23 C28 C27 -178.26(16) . . . . ?
C16 C15 B1 N2 107.5(2) . . . . ?
C17 C15 B1 N2 -71.3(2) . . . . ?
C16 C15 B1 N1 -78.2(2) . . . . ?
C17 C15 B1 N1 102.97(19) . . . . ?
C15 C16 B2 O2 157.99(17) . . . . ?
C23 C16 B2 O2 -22.0(3) . . . . ?
C15 C16 B2 O1 -22.9(3) . . . . ?
C23 C16 B2 O1 157.12(16) . . . . ?
C4 C3 N1 B1 -178.02(17) . . . . ?
C8 C3 N1 B1 1.42(18) . . . . ?
C4 C3 N1 C1 2.6(3) . . . . ?
C8 C3 N1 C1 -177.92(15) . . . . ?
N2 B1 N1 C3 -3.05(18) . . . . ?
C15 B1 N1 C3 -178.28(15) . . . . ?
N2 B1 N1 C1 176.21(16) . . . . ?
C15 B1 N1 C1 1.0(3) . . . . ?
C7 C8 N2 B1 178.82(16) . . . . ?
C3 C8 N2 B1 -2.77(18) . . . . ?
C7 C8 N2 C2 7.7(3) . . . . ?
C3 C8 N2 C2 -173.91(15) . . . . ?
N1 B1 N2 C8 3.57(18) . . . . ?
C15 B1 N2 C8 178.81(15) . . . . ?
N1 B1 N2 C2 173.95(15) . . . . ?
C15 B1 N2 C2 -10.8(3) . . . . ?
O2 B2 O1 C9 -11.6(2) . . . . ?
C16 B2 O1 C9 169.17(16) . . . . ?
C12 C9 O1 B2 -94.68(18) . . . . ?
C11 C9 O1 B2 146.95(17) . . . . ?
C10 C9 O1 B2 25.27(18) . . . . ?
O1 B2 O2 C10 -8.7(2) . . . . ?
C16 B2 O2 C10 170.45(16) . . . . ?
C13 C10 O2 B2 -96.63(18) . . . . ?
C14 C10 O2 B2 144.78(16) . . . . ?
C9 C10 O2 B2 23.63(18) . . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_wo45wo
_database_code_depnum_ccdc_archive 'CCDC 1881535'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H65 P5 Pt3, 2 (C4 H8 O)'
_chemical_formula_sum            'C86 H81 O2 P5 Pt3'
_chemical_formula_weight         1886.62

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

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

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

_cell_length_a                   22.1168(10)
_cell_length_b                   17.9826(8)
_cell_length_c                   17.9976(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7158.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5895
_cell_measurement_theta_min      2.5230
_cell_measurement_theta_max      22.7680

_exptl_crystal_description       needle
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             3688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    6.011
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_recrystallization_method 
;
 Slow evaporation of THF/n-pentane at ambient temperature.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a human hair
 and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 17 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 1.0 deg in ω.
 Each frame was exposed for 45s. Nominal crystal to detector distance 43 mm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_detector_type            EOS
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            182179
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.2267
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_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         2.263
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7040
_reflns_number_gt                4635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;


_refine_special_details          
;
 All other H atoms were placed in idealised positions and refined using a
 riding model, with a common U restrained to be 1.2 (1.5 for methyl groups)
 times the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.


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



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+8.8994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7040
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.031
_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 0.500000 0.7818(6) 0.750000 0.023(3) Uani 1 2 d S T P . .
C2 C 0.4918(4) 0.8218(5) 0.6844(5) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.486011 0.796219 0.638778 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4919(5) 0.8983(5) 0.6856(7) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.486277 0.924703 0.640429 0.058 Uiso 1 1 calc R U . . .
C4 C 0.500000 0.9372(7) 0.750000 0.047(4) Uani 1 2 d S T P . .
H4 H 0.500001 0.990044 0.750001 0.056 Uiso 1 2 calc R U P . .
C5 C 0.3709(4) 0.7271(5) 0.8352(4) 0.0186(19) Uani 1 1 d . . . . .
C6 C 0.3596(4) 0.6917(5) 0.9017(4) 0.025(2) Uani 1 1 d . . . . .
H6 H 0.362916 0.639061 0.904326 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3437(4) 0.7313(6) 0.9647(5) 0.036(3) Uani 1 1 d . . . . .
H7 H 0.337580 0.706312 1.010542 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3367(4) 0.8067(6) 0.9604(5) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.324623 0.833993 1.003043 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3472(4) 0.8435(5) 0.8935(5) 0.033(2) Uani 1 1 d . . . . .
H9 H 0.342202 0.895881 0.890660 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3646(4) 0.8048(5) 0.8327(4) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.372746 0.830601 0.787689 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3628(4) 0.7126(5) 0.6736(4) 0.0197(19) Uani 1 1 d . . . . .
C12 C 0.3871(4) 0.6927(5) 0.6048(4) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.423377 0.664415 0.603434 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3603(4) 0.7126(5) 0.5398(4) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.377057 0.696775 0.493773 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3087(4) 0.7561(5) 0.5408(4) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.290617 0.771847 0.495517 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2837(4) 0.7762(5) 0.6075(5) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.248425 0.806251 0.608333 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3095(4) 0.7531(4) 0.6741(4) 0.0208(19) Uani 1 1 d . . . . .
H16 H 0.290541 0.765112 0.719918 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3109(4) 0.4974(5) 0.8736(4) 0.021(2) Uani 1 1 d . . . . .
C18 C 0.2568(4) 0.5354(4) 0.8892(4) 0.023(2) Uani 1 1 d . . . . .
H18 H 0.230278 0.548389 0.849801 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2421(4) 0.5541(5) 0.9614(4) 0.028(2) Uani 1 1 d . . . . .
H19 H 0.205803 0.580549 0.971362 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2798(4) 0.5343(5) 1.0189(4) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.269254 0.546558 1.068638 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3323(4) 0.4972(5) 1.0045(4) 0.0264(19) Uani 1 1 d . . . . .
H21 H 0.358132 0.483726 1.044476 0.032 Uiso 1 1 calc R U . . .
C22 C 0.3484(4) 0.4789(5) 0.9328(4) 0.024(2) Uani 1 1 d . . . . .
H22 H 0.385278 0.453442 0.923757 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2684(3) 0.4992(5) 0.7238(4) 0.0211(19) Uani 1 1 d . . . . .
C24 C 0.2200(3) 0.4502(5) 0.7221(4) 0.027(2) Uani 1 1 d . . . . .
H24 H 0.222295 0.404726 0.748888 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1686(4) 0.4666(6) 0.6821(5) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.135518 0.432875 0.681857 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1651(4) 0.5321(5) 0.6423(5) 0.032(2) Uani 1 1 d . . . . .
H26 H 0.130014 0.543230 0.614039 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2130(4) 0.5815(5) 0.6439(5) 0.033(2) Uani 1 1 d . . . . .
H27 H 0.210375 0.627013 0.617324 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2641(4) 0.5653(5) 0.6836(4) 0.026(2) Uani 1 1 d . . . . .
H28 H 0.296994 0.599278 0.683712 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3388(4) 0.3795(4) 0.7722(4) 0.0211(18) Uani 1 1 d . . . . .
C30 C 0.3605(4) 0.3488(5) 0.7058(5) 0.024(2) Uani 1 1 d . . . . .
H30 H 0.372411 0.380642 0.666352 0.029 Uiso 1 1 calc R U . . .
C31 C 0.3646(4) 0.2726(5) 0.6971(5) 0.033(2) Uani 1 1 d . . . . .
H31 H 0.380227 0.252529 0.652184 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3465(4) 0.2257(4) 0.7529(4) 0.029(2) Uani 1 1 d . . . . .
H32 H 0.348516 0.173324 0.746133 0.035 Uiso 1 1 calc R U . . .
C33 C 0.3251(5) 0.2549(5) 0.8192(5) 0.035(2) Uani 1 1 d . . . . .
H33 H 0.313045 0.222566 0.858264 0.042 Uiso 1 1 calc R U . . .
C34 C 0.3213(4) 0.3311(5) 0.8283(5) 0.031(2) Uani 1 1 d . . . . .
H34 H 0.306414 0.350724 0.873769 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4972(4) 0.4139(4) 0.6672(4) 0.0213(18) Uani 1 1 d . . . . .
C36 C 0.5212(4) 0.3419(5) 0.6632(4) 0.027(2) Uani 1 1 d . . . . .
H36 H 0.539221 0.319882 0.705741 0.033 Uiso 1 1 calc R U . . .
C37 C 0.5185(4) 0.3029(5) 0.5964(5) 0.034(2) Uani 1 1 d . . . . .
H37 H 0.533848 0.253663 0.593831 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4938(4) 0.3352(5) 0.5342(5) 0.029(2) Uani 1 1 d . . . . .
H38 H 0.491325 0.307796 0.489199 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4728(4) 0.4069(6) 0.5372(4) 0.031(2) Uani 1 1 d . . . . .
H39 H 0.457392 0.429985 0.493624 0.037 Uiso 1 1 calc R U . . .
C40 C 0.4740(4) 0.4454(5) 0.6036(4) 0.027(2) Uani 1 1 d . . . . .
H40 H 0.458498 0.494682 0.605427 0.033 Uiso 1 1 calc R U . . .
P1 P 0.39753(9) 0.67360(11) 0.75658(10) 0.0151(4) Uani 1 1 d . . . . .
P2 P 0.33607(10) 0.48086(12) 0.77902(11) 0.0187(5) Uani 1 1 d . . . . .
P3 P 0.500000 0.47245(17) 0.750000 0.0192(6) Uani 1 2 d S T P . .
Pt1 Pt 0.500000 0.66678(2) 0.750000 0.01565(11) Uani 1 2 d S T P . .
Pt2 Pt 0.41842(2) 0.55096(2) 0.75818(2) 0.01544(10) Uani 1 1 d . . . . .
O1 O 0.0957(5) 0.6230(7) 0.9248(8) 0.131(5) Uani 1 1 d . . . . .
C42 C -0.0032(7) 0.6064(8) 0.9747(9) 0.088(4) Uani 1 1 d . . . . .
H42A H -0.020310 0.654595 0.990868 0.106 Uiso 1 1 calc R U . . .
H42B H -0.025599 0.565575 0.999273 0.106 Uiso 1 1 calc R U . . .
C43 C -0.0056(8) 0.5985(10) 0.8894(11) 0.116(7) Uani 1 1 d . . . . .
H43A H -0.030681 0.555439 0.874520 0.139 Uiso 1 1 calc R U . . .
H43B H -0.022008 0.644082 0.866004 0.139 Uiso 1 1 calc R U . . .
C41 C 0.0640(7) 0.6020(10) 0.9921(9) 0.109(6) Uani 1 1 d . . . . .
H41A H 0.074399 0.636333 1.033178 0.130 Uiso 1 1 calc R U . . .
H41B H 0.075193 0.550824 1.007052 0.130 Uiso 1 1 calc R U . . .
C44 C 0.0599(10) 0.5868(11) 0.8685(10) 0.165(11) Uani 1 1 d . . . . .
H44A H 0.069382 0.533070 0.866695 0.198 Uiso 1 1 calc R U . . .
H44B H 0.068274 0.608742 0.819132 0.198 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.395(10) . ?
C1 C2 1.395(10) 3_656 ?
C1 Pt1 2.068(11) . ?
C2 C3 1.375(12) . ?
C3 C4 1.366(12) . ?
C5 C6 1.379(11) . ?
C5 C10 1.405(12) . ?
C5 P1 1.809(8) . ?
C6 C7 1.386(11) . ?
C7 C8 1.365(13) . ?
C8 C9 1.393(12) . ?
C9 C10 1.353(11) . ?
C11 C16 1.385(11) . ?
C11 C12 1.397(11) . ?
C11 P1 1.820(8) . ?
C12 C13 1.360(11) . ?
C13 C14 1.385(12) . ?
C14 C15 1.371(11) . ?
C15 C16 1.390(11) . ?
C17 C22 1.389(10) . ?
C17 C18 1.406(11) . ?
C17 P2 1.816(8) . ?
C18 C19 1.381(10) . ?
C19 C20 1.376(12) . ?
C20 C21 1.365(12) . ?
C21 C22 1.379(10) . ?
C23 C24 1.388(11) . ?
C23 C28 1.393(11) . ?
C23 P2 1.827(8) . ?
C24 C25 1.378(11) . ?
C25 C26 1.381(12) . ?
C26 C27 1.382(12) . ?
C27 C28 1.369(12) . ?
C29 C34 1.387(11) . ?
C29 C30 1.401(11) . ?
C29 P2 1.829(8) . ?
C30 C31 1.382(12) . ?
C31 C32 1.371(12) . ?
C32 C33 1.387(11) . ?
C33 C34 1.384(12) . ?
C35 C40 1.376(11) . ?
C35 C36 1.401(12) . ?
C35 P3 1.825(8) . ?
C36 C37 1.393(11) . ?
C37 C38 1.373(12) . ?
C38 C39 1.372(12) . ?
C39 C40 1.383(11) . ?
P1 Pt2 2.254(2) . ?
P1 Pt1 2.2728(19) . ?
P2 Pt2 2.247(2) . ?
P3 Pt2 2.2956(19) 3_656 ?
P3 Pt2 2.2956(19) . ?
Pt1 Pt2 2.7595(4) 3_656 ?
Pt1 Pt2 2.7596(4) . ?
O1 C44 1.441(18) . ?
O1 C41 1.450(16) . ?
C42 C41 1.520(17) . ?
C42 C43 1.54(2) . ?
C43 C44 1.51(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 C2 117.8(11) . 3_656 ?
C2 C1 Pt1 121.1(5) . . ?
C2 C1 Pt1 121.1(5) 3_656 . ?
C3 C2 C1 120.2(9) . . ?
C4 C3 C2 121.8(10) . . ?
C3 C4 C3 118.3(13) 3_656 . ?
C6 C5 C10 118.0(7) . . ?
C6 C5 P1 119.4(7) . . ?
C10 C5 P1 122.4(6) . . ?
C5 C6 C7 121.2(9) . . ?
C8 C7 C6 119.6(8) . . ?
C7 C8 C9 120.1(8) . . ?
C10 C9 C8 120.2(9) . . ?
C9 C10 C5 120.9(8) . . ?
C16 C11 C12 117.9(8) . . ?
C16 C11 P1 123.9(6) . . ?
C12 C11 P1 117.8(6) . . ?
C13 C12 C11 121.9(9) . . ?
C12 C13 C14 119.8(8) . . ?
C15 C14 C13 119.5(8) . . ?
C14 C15 C16 120.8(8) . . ?
C11 C16 C15 120.0(7) . . ?
C22 C17 C18 118.1(7) . . ?
C22 C17 P2 119.8(7) . . ?
C18 C17 P2 121.8(6) . . ?
C19 C18 C17 120.4(8) . . ?
C20 C19 C18 120.1(9) . . ?
C21 C20 C19 119.9(8) . . ?
C20 C21 C22 120.9(8) . . ?
C21 C22 C17 120.4(8) . . ?
C24 C23 C28 118.6(8) . . ?
C24 C23 P2 121.9(6) . . ?
C28 C23 P2 119.5(6) . . ?
C25 C24 C23 120.7(8) . . ?
C24 C25 C26 120.0(9) . . ?
C25 C26 C27 119.7(8) . . ?
C28 C27 C26 120.4(8) . . ?
C27 C28 C23 120.5(8) . . ?
C34 C29 C30 118.0(8) . . ?
C34 C29 P2 124.5(6) . . ?
C30 C29 P2 117.5(6) . . ?
C31 C30 C29 120.7(8) . . ?
C32 C31 C30 120.5(8) . . ?
C31 C32 C33 119.8(8) . . ?
C34 C33 C32 119.9(8) . . ?
C33 C34 C29 121.2(8) . . ?
C40 C35 C36 118.6(7) . . ?
C40 C35 P3 117.0(6) . . ?
C36 C35 P3 124.2(6) . . ?
C37 C36 C35 119.6(8) . . ?
C38 C37 C36 120.5(9) . . ?
C39 C38 C37 120.0(8) . . ?
C38 C39 C40 119.9(8) . . ?
C35 C40 C39 121.3(9) . . ?
C5 P1 C11 107.4(4) . . ?
C5 P1 Pt2 125.3(3) . . ?
C11 P1 Pt2 118.3(3) . . ?
C5 P1 Pt1 113.2(3) . . ?
C11 P1 Pt1 113.5(3) . . ?
Pt2 P1 Pt1 75.13(6) . . ?
C17 P2 C23 103.3(4) . . ?
C17 P2 C29 103.7(4) . . ?
C23 P2 C29 99.8(4) . . ?
C17 P2 Pt2 108.2(3) . . ?
C23 P2 Pt2 118.2(3) . . ?
C29 P2 Pt2 121.4(3) . . ?
C35 P3 C35 109.6(5) . 3_656 ?
C35 P3 Pt2 109.2(3) . 3_656 ?
C35 P3 Pt2 112.3(3) 3_656 3_656 ?
C35 P3 Pt2 112.3(3) . . ?
C35 P3 Pt2 109.2(3) 3_656 . ?
Pt2 P3 Pt2 104.10(12) 3_656 . ?
C1 Pt1 P1 86.91(5) . . ?
C1 Pt1 P1 86.91(5) . 3_656 ?
P1 Pt1 P1 173.82(10) . 3_656 ?
C1 Pt1 Pt2 139.007(8) . 3_656 ?
P1 Pt1 Pt2 134.06(5) . 3_656 ?
P1 Pt1 Pt2 52.12(5) 3_656 3_656 ?
C1 Pt1 Pt2 139.006(9) . . ?
P1 Pt1 Pt2 52.12(5) . . ?
P1 Pt1 Pt2 134.06(5) 3_656 . ?
Pt2 Pt1 Pt2 81.987(17) 3_656 . ?
P2 Pt2 P1 112.64(8) . . ?
P2 Pt2 P3 107.63(8) . . ?
P1 Pt2 P3 139.66(8) . . ?
P2 Pt2 Pt1 164.25(6) . . ?
P1 Pt2 Pt1 52.75(5) . . ?
P3 Pt2 Pt1 86.96(6) . . ?
C44 O1 C41 101.8(14) . . ?
C41 C42 C43 103.6(12) . . ?
C44 C43 C42 103.1(14) . . ?
O1 C41 C42 106.6(13) . . ?
O1 C44 C43 106.8(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 0.0(7) 3_656 . . . ?
Pt1 C1 C2 C3 -180.0(7) . . . . ?
C1 C2 C3 C4 0.0(14) . . . . ?
C2 C3 C4 C3 0.0(7) . . . 3_656 ?
C10 C5 C6 C7 -1.1(13) . . . . ?
P1 C5 C6 C7 175.0(7) . . . . ?
C5 C6 C7 C8 2.4(14) . . . . ?
C6 C7 C8 C9 -1.8(15) . . . . ?
C7 C8 C9 C10 -0.2(15) . . . . ?
C8 C9 C10 C5 1.6(14) . . . . ?
C6 C5 C10 C9 -1.0(13) . . . . ?
P1 C5 C10 C9 -176.9(7) . . . . ?
C16 C11 C12 C13 0.7(13) . . . . ?
P1 C11 C12 C13 172.9(7) . . . . ?
C11 C12 C13 C14 2.3(14) . . . . ?
C12 C13 C14 C15 -2.5(14) . . . . ?
C13 C14 C15 C16 -0.4(13) . . . . ?
C12 C11 C16 C15 -3.5(12) . . . . ?
P1 C11 C16 C15 -175.3(7) . . . . ?
C14 C15 C16 C11 3.4(13) . . . . ?
C22 C17 C18 C19 0.5(12) . . . . ?
P2 C17 C18 C19 -173.1(6) . . . . ?
C17 C18 C19 C20 -1.2(13) . . . . ?
C18 C19 C20 C21 0.9(14) . . . . ?
C19 C20 C21 C22 0.0(14) . . . . ?
C20 C21 C22 C17 -0.6(13) . . . . ?
C18 C17 C22 C21 0.4(12) . . . . ?
P2 C17 C22 C21 174.2(6) . . . . ?
C28 C23 C24 C25 -0.5(12) . . . . ?
P2 C23 C24 C25 177.7(7) . . . . ?
C23 C24 C25 C26 0.8(14) . . . . ?
C24 C25 C26 C27 -1.1(14) . . . . ?
C25 C26 C27 C28 1.1(14) . . . . ?
C26 C27 C28 C23 -0.9(13) . . . . ?
C24 C23 C28 C27 0.6(12) . . . . ?
P2 C23 C28 C27 -177.6(7) . . . . ?
C34 C29 C30 C31 -0.6(12) . . . . ?
P2 C29 C30 C31 179.0(7) . . . . ?
C29 C30 C31 C32 1.3(13) . . . . ?
C30 C31 C32 C33 -1.5(14) . . . . ?
C31 C32 C33 C34 1.0(14) . . . . ?
C32 C33 C34 C29 -0.3(14) . . . . ?
C30 C29 C34 C33 0.0(13) . . . . ?
P2 C29 C34 C33 -179.5(7) . . . . ?
C40 C35 C36 C37 -3.0(13) . . . . ?
P3 C35 C36 C37 -177.8(7) . . . . ?
C35 C36 C37 C38 1.5(14) . . . . ?
C36 C37 C38 C39 1.4(14) . . . . ?
C37 C38 C39 C40 -2.9(14) . . . . ?
C36 C35 C40 C39 1.5(14) . . . . ?
P3 C35 C40 C39 176.7(7) . . . . ?
C38 C39 C40 C35 1.4(14) . . . . ?
C6 C5 P1 C11 143.4(7) . . . . ?
C10 C5 P1 C11 -40.7(8) . . . . ?
C6 C5 P1 Pt2 -2.6(8) . . . . ?
C10 C5 P1 Pt2 173.2(5) . . . . ?
C6 C5 P1 Pt1 -90.4(7) . . . . ?
C10 C5 P1 Pt1 85.4(7) . . . . ?
C16 C11 P1 C5 -23.3(8) . . . . ?
C12 C11 P1 C5 165.0(7) . . . . ?
C16 C11 P1 Pt2 125.5(7) . . . . ?
C12 C11 P1 Pt2 -46.2(8) . . . . ?
C16 C11 P1 Pt1 -149.2(6) . . . . ?
C12 C11 P1 Pt1 39.0(7) . . . . ?
C22 C17 P2 C23 171.1(7) . . . . ?
C18 C17 P2 C23 -15.3(8) . . . . ?
C22 C17 P2 C29 67.3(7) . . . . ?
C18 C17 P2 C29 -119.1(7) . . . . ?
C22 C17 P2 Pt2 -62.9(7) . . . . ?
C18 C17 P2 Pt2 110.7(7) . . . . ?
C24 C23 P2 C17 -73.6(7) . . . . ?
C28 C23 P2 C17 104.6(7) . . . . ?
C24 C23 P2 C29 33.1(7) . . . . ?
C28 C23 P2 C29 -148.7(6) . . . . ?
C24 C23 P2 Pt2 167.0(6) . . . . ?
C28 C23 P2 Pt2 -14.8(7) . . . . ?
C34 C29 P2 C17 3.3(8) . . . . ?
C30 C29 P2 C17 -176.3(6) . . . . ?
C34 C29 P2 C23 -103.1(8) . . . . ?
C30 C29 P2 C23 77.4(7) . . . . ?
C34 C29 P2 Pt2 125.1(7) . . . . ?
C30 C29 P2 Pt2 -54.5(7) . . . . ?
C40 C35 P3 C35 157.7(8) . . . 3_656 ?
C36 C35 P3 C35 -27.4(6) . . . 3_656 ?
C40 C35 P3 Pt2 -78.8(7) . . . 3_656 ?
C36 C35 P3 Pt2 96.0(8) . . . 3_656 ?
C40 C35 P3 Pt2 36.1(8) . . . . ?
C36 C35 P3 Pt2 -149.0(7) . . . . ?
C41 C42 C43 C44 2.7(18) . . . . ?
C44 O1 C41 C42 -40.2(18) . . . . ?
C43 C42 C41 O1 22.9(18) . . . . ?
C41 O1 C44 C43 42(2) . . . . ?
C42 C43 C44 O1 -28(2) . . . . ?

_refine_diff_density_max         2.160
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.204

####################################################################### 
# 
# 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_wo34wo
_database_code_depnum_ccdc_archive 'CCDC 1881538'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H44 B2 N2 O2 P2 Pt'
_chemical_formula_sum            'C50 H44 B2 N2 O2 P2 Pt'
_chemical_formula_weight         983.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   13.4322(3)
_cell_length_b                   13.6477(4)
_cell_length_c                   14.5369(4)
_cell_angle_alpha                70.017(2)
_cell_angle_beta                 82.459(2)
_cell_angle_gamma                60.926(3)
_cell_volume                     2186.90(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    95053
_cell_measurement_theta_min      2.3570
_cell_measurement_theta_max      34.7100

_exptl_crystal_description       block
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.289
_exptl_absorpt_coefficient_mu    3.319
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_type   analytical

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
 Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_recrystallization_method 
;
 Diffusion of n-hexane into a solution in C6H6, slow evaporation at ambient
 temperature.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a human hair
 and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 40 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 1.0 deg in ω.
 Each frame was exposed for 3.5s. Nominal crystal to detector distance 43 mm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_detector_type            EOS
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            275463
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         35.148
_diffrn_reflns_theta_full        34.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18533
_reflns_number_gt                16987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;


_computing_data_collection       
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0165P)²+1.3174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18533
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0444
_refine_ls_wR_factor_gt          0.0416
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18970(11) 0.63708(12) 0.68068(10) 0.0168(2) Uani 1 1 d . . . . .
C2 C 0.20596(11) 0.60563(12) 0.78273(10) 0.0172(2) Uani 1 1 d . . . . .
C3 C 0.14005(13) 0.68585(13) 0.83201(11) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.151433 0.665373 0.900556 0.028 Uiso 1 1 calc R U . . .
C4 C 0.05628(15) 0.79782(14) 0.77794(13) 0.0290(3) Uani 1 1 d . . . . .
H4 H 0.010120 0.854023 0.810328 0.035 Uiso 1 1 calc R U . . .
C5 C 0.03958(14) 0.82807(14) 0.67771(13) 0.0284(3) Uani 1 1 d . . . . .
H5 H -0.018106 0.904479 0.642688 0.034 Uiso 1 1 calc R U . . .
C6 C 0.10633(12) 0.74783(13) 0.62751(11) 0.0223(3) Uani 1 1 d . . . . .
H6 H 0.094837 0.768664 0.558931 0.027 Uiso 1 1 calc R U . . .
C7 C 0.26969(13) 0.54450(14) 0.55071(10) 0.0220(3) Uani 1 1 d . . . . .
H7A H 0.199004 0.549986 0.532507 0.033 Uiso 1 1 calc R U . . .
H7B H 0.334898 0.472293 0.543131 0.033 Uiso 1 1 calc R U . . .
H7C H 0.277153 0.613659 0.508137 0.033 Uiso 1 1 calc R U . . .
C8 C 0.32044(14) 0.42912(14) 0.92016(10) 0.0243(3) Uani 1 1 d . . . . .
H8A H 0.344608 0.472030 0.946206 0.036 Uiso 1 1 calc R U . . .
H8B H 0.382643 0.348412 0.930191 0.036 Uiso 1 1 calc R U . . .
H8C H 0.253545 0.426067 0.954285 0.036 Uiso 1 1 calc R U . . .
C9 C 0.66151(11) 0.41748(12) 0.72007(10) 0.0167(2) Uani 1 1 d . . . . .
C10 C 0.65373(12) 0.37117(14) 0.81969(10) 0.0205(3) Uani 1 1 d . . . . .
C11 C 0.71915(17) 0.36766(19) 0.88721(13) 0.0353(4) Uani 1 1 d . . . . .
H11 H 0.712899 0.336264 0.955660 0.042 Uiso 1 1 calc R U . . .
C12 C 0.79510(16) 0.41251(17) 0.85013(13) 0.0333(4) Uani 1 1 d . . . . .
H12 H 0.842702 0.410593 0.894327 0.040 Uiso 1 1 calc R U . . .
C13 C 0.80272(14) 0.45975(16) 0.75040(13) 0.0271(3) Uani 1 1 d . . . . .
H13 H 0.855371 0.489616 0.727593 0.032 Uiso 1 1 calc R U . . .
C14 C 0.73451(14) 0.46445(16) 0.68250(12) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.738255 0.498261 0.613991 0.031 Uiso 1 1 calc R U . . .
C15 C 0.63167(11) 0.14664(12) 0.56755(9) 0.0165(2) Uani 1 1 d . . . . .
C16 C 0.70392(14) 0.05595(14) 0.52858(11) 0.0239(3) Uani 1 1 d . . . . .
H16 H 0.739538 -0.023895 0.570362 0.029 Uiso 1 1 calc R U . . .
C17 C 0.72365(16) 0.08235(16) 0.42910(12) 0.0295(3) Uani 1 1 d . . . . .
H17 H 0.772742 0.020479 0.403082 0.035 Uiso 1 1 calc R U . . .
C18 C 0.67199(15) 0.19868(16) 0.36752(11) 0.0274(3) Uani 1 1 d . . . . .
H18 H 0.686288 0.216449 0.299594 0.033 Uiso 1 1 calc R U . . .
C19 C 0.59951(14) 0.28896(15) 0.40517(11) 0.0238(3) Uani 1 1 d . . . . .
H19 H 0.563261 0.368507 0.362844 0.029 Uiso 1 1 calc R U . . .
C20 C 0.57969(12) 0.26321(13) 0.50514(10) 0.0191(2) Uani 1 1 d . . . . .
H20 H 0.530551 0.325415 0.530781 0.023 Uiso 1 1 calc R U . . .
C21 C 0.73698(11) 0.09632(12) 0.74921(10) 0.0173(2) Uani 1 1 d . . . . .
C22 C 0.81794(12) 0.12064(13) 0.69033(11) 0.0212(3) Uani 1 1 d . . . . .
H22 H 0.811388 0.140784 0.621264 0.025 Uiso 1 1 calc R U . . .
C23 C 0.90871(13) 0.11557(15) 0.73234(14) 0.0287(3) Uani 1 1 d . . . . .
H23 H 0.963289 0.132761 0.691503 0.034 Uiso 1 1 calc R U . . .
C24 C 0.92000(14) 0.08584(16) 0.83258(15) 0.0324(4) Uani 1 1 d . . . . .
H24 H 0.982172 0.082232 0.860674 0.039 Uiso 1 1 calc R U . . .
C25 C 0.84002(14) 0.06128(18) 0.89195(13) 0.0343(4) Uani 1 1 d . . . . .
H25 H 0.847616 0.040266 0.961027 0.041 Uiso 1 1 calc R U . . .
C26 C 0.74871(13) 0.06733(16) 0.85070(11) 0.0272(3) Uani 1 1 d . . . . .
H26 H 0.693604 0.051609 0.891864 0.033 Uiso 1 1 calc R U . . .
C27 C 0.62801(11) -0.03518(12) 0.73363(10) 0.0176(2) Uani 1 1 d . . . . .
C28 C 0.54894(13) -0.05018(13) 0.69387(11) 0.0215(3) Uani 1 1 d . . . . .
H28 H 0.490207 0.016119 0.649152 0.026 Uiso 1 1 calc R U . . .
C29 C 0.55532(15) -0.16066(15) 0.71896(13) 0.0286(3) Uani 1 1 d . . . . .
H29 H 0.501747 -0.169975 0.690854 0.034 Uiso 1 1 calc R U . . .
C30 C 0.64012(16) -0.25783(15) 0.78528(14) 0.0326(4) Uani 1 1 d . . . . .
H30 H 0.643577 -0.333283 0.803789 0.039 Uiso 1 1 calc R U . . .
C31 C 0.71939(15) -0.24425(15) 0.82419(14) 0.0321(4) Uani 1 1 d . . . . .
H31 H 0.777899 -0.310860 0.868906 0.038 Uiso 1 1 calc R U . . .
C32 C 0.71420(13) -0.13361(14) 0.79836(12) 0.0244(3) Uani 1 1 d . . . . .
H32 H 0.769553 -0.125302 0.824964 0.029 Uiso 1 1 calc R U . . .
C33 C 0.33185(11) 0.06855(12) 0.81789(9) 0.0164(2) Uani 1 1 d . . . . .
C34 C 0.27318(13) 0.01305(13) 0.80503(10) 0.0203(2) Uani 1 1 d . . . . .
H34 H 0.212485 0.054698 0.757025 0.024 Uiso 1 1 calc R U . . .
C35 C 0.30341(14) -0.10331(14) 0.86242(11) 0.0244(3) Uani 1 1 d . . . . .
H35 H 0.263674 -0.141084 0.853151 0.029 Uiso 1 1 calc R U . . .
C36 C 0.39141(15) -0.16415(14) 0.93308(11) 0.0255(3) Uani 1 1 d . . . . .
H36 H 0.411869 -0.243530 0.972102 0.031 Uiso 1 1 calc R U . . .
C37 C 0.44972(14) -0.10919(14) 0.94690(11) 0.0245(3) Uani 1 1 d . . . . .
H37 H 0.509403 -0.150670 0.995831 0.029 Uiso 1 1 calc R U . . .
C38 C 0.42077(12) 0.00606(13) 0.88930(10) 0.0194(2) Uani 1 1 d . . . . .
H38 H 0.461497 0.043012 0.898278 0.023 Uiso 1 1 calc R U . . .
C39 C 0.22239(11) 0.25443(12) 0.63794(9) 0.0163(2) Uani 1 1 d . . . . .
C40 C 0.10872(12) 0.27828(14) 0.63581(11) 0.0223(3) Uani 1 1 d . . . . .
H40 H 0.065970 0.282066 0.693164 0.027 Uiso 1 1 calc R U . . .
C41 C 0.05845(15) 0.29644(16) 0.54950(13) 0.0301(3) Uani 1 1 d . . . . .
H41 H -0.018698 0.312641 0.548250 0.036 Uiso 1 1 calc R U . . .
C42 C 0.12004(17) 0.29107(17) 0.46535(12) 0.0326(4) Uani 1 1 d . . . . .
H42 H 0.085345 0.302901 0.406892 0.039 Uiso 1 1 calc R U . . .
C43 C 0.23237(16) 0.26839(16) 0.46672(11) 0.0287(3) Uani 1 1 d . . . . .
H43 H 0.274702 0.264580 0.409148 0.034 Uiso 1 1 calc R U . . .
C44 C 0.28316(13) 0.25121(14) 0.55230(10) 0.0210(3) Uani 1 1 d . . . . .
H44 H 0.359688 0.237181 0.552525 0.025 Uiso 1 1 calc R U . . .
C45 C 0.17989(11) 0.29946(14) 0.82090(11) 0.0210(3) Uani 1 1 d . . . . .
C46 C 0.10833(13) 0.42048(16) 0.77924(15) 0.0300(4) Uani 1 1 d . . . . .
H46 H 0.117133 0.459639 0.713183 0.036 Uiso 1 1 calc R U . . .
C47 C 0.02433(14) 0.48440(19) 0.83322(19) 0.0423(5) Uani 1 1 d . . . . .
H47 H -0.023226 0.567046 0.804492 0.051 Uiso 1 1 calc R U . . .
C48 C 0.01019(15) 0.4275(2) 0.92868(18) 0.0481(6) Uani 1 1 d . . . . .
H48 H -0.047830 0.470988 0.965420 0.058 Uiso 1 1 calc R U . . .
C49 C 0.07982(15) 0.3079(2) 0.97101(15) 0.0441(6) Uani 1 1 d . . . . .
H49 H 0.069745 0.269252 1.036829 0.053 Uiso 1 1 calc R U . . .
C50 C 0.16512(13) 0.24336(19) 0.91745(12) 0.0307(4) Uani 1 1 d . . . . .
H50 H 0.213175 0.160981 0.946981 0.037 Uiso 1 1 calc R U . . .
B1 B 0.33083(12) 0.44175(13) 0.73596(10) 0.0148(2) Uani 1 1 d . . . . .
B2 B 0.53903(12) 0.34552(13) 0.74340(11) 0.0148(2) Uani 1 1 d . . . . .
N1 N 0.26677(9) 0.54090(10) 0.65146(8) 0.01591(19) Uani 1 1 d . . . . .
N2 N 0.29171(10) 0.48933(10) 0.81666(8) 0.01582(19) Uani 1 1 d . . . . .
O1 O 0.58914(9) 0.40519(9) 0.67086(7) 0.01821(18) Uani 1 1 d . . . . .
O2 O 0.57640(10) 0.32933(11) 0.83618(7) 0.0232(2) Uani 1 1 d . . . . .
P1 P 0.60844(3) 0.11533(3) 0.69873(2) 0.01392(6) Uani 1 1 d . . . . .
P2 P 0.29614(3) 0.22198(3) 0.74981(2) 0.01383(6) Uani 1 1 d . . . . .
Pt1 Pt 0.44315(2) 0.27131(2) 0.73128(2) 0.01253(1) 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 C6 1.3856(19) . ?
C1 N1 1.3858(17) . ?
C1 C2 1.4112(19) . ?
C2 C3 1.3868(19) . ?
C2 N2 1.3879(17) . ?
C3 C4 1.400(2) . ?
C4 C5 1.389(3) . ?
C5 C6 1.398(2) . ?
C7 N1 1.4445(17) . ?
C8 N2 1.4446(18) . ?
C9 C14 1.379(2) . ?
C9 C10 1.3807(19) . ?
C9 O1 1.3813(16) . ?
C10 O2 1.3710(17) . ?
C10 C11 1.375(2) . ?
C11 C12 1.394(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.398(2) . ?
C15 C20 1.393(2) . ?
C15 C16 1.4008(19) . ?
C15 P1 1.8256(13) . ?
C16 C17 1.388(2) . ?
C17 C18 1.387(3) . ?
C18 C19 1.386(2) . ?
C19 C20 1.395(2) . ?
C21 C22 1.392(2) . ?
C21 C26 1.400(2) . ?
C21 P1 1.8315(14) . ?
C22 C23 1.396(2) . ?
C23 C24 1.380(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.390(2) . ?
C27 C32 1.393(2) . ?
C27 C28 1.399(2) . ?
C27 P1 1.8286(14) . ?
C28 C29 1.386(2) . ?
C29 C30 1.390(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.394(2) . ?
C33 C34 1.395(2) . ?
C33 C38 1.4006(19) . ?
C33 P2 1.8238(14) . ?
C34 C35 1.393(2) . ?
C35 C36 1.387(2) . ?
C36 C37 1.390(2) . ?
C37 C38 1.385(2) . ?
C39 C44 1.3979(19) . ?
C39 C40 1.4002(19) . ?
C39 P2 1.8238(13) . ?
C40 C41 1.393(2) . ?
C41 C42 1.387(3) . ?
C42 C43 1.387(3) . ?
C43 C44 1.391(2) . ?
C45 C50 1.391(2) . ?
C45 C46 1.395(2) . ?
C45 P2 1.8283(13) . ?
C46 C47 1.389(2) . ?
C47 C48 1.379(4) . ?
C48 C49 1.378(4) . ?
C49 C50 1.396(2) . ?
B1 N1 1.4457(18) . ?
B1 N2 1.4496(17) . ?
B1 Pt1 2.0886(15) . ?
B2 O2 1.4094(17) . ?
B2 O1 1.4099(18) . ?
B2 Pt1 2.0406(15) . ?
P1 Pt1 2.3462(3) . ?
P2 Pt1 2.3353(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
C6 C1 N1 130.84(13) . . ?
C6 C1 C2 120.99(12) . . ?
N1 C1 C2 108.17(11) . . ?
C3 C2 N2 130.95(13) . . ?
C3 C2 C1 120.67(13) . . ?
N2 C2 C1 108.37(11) . . ?
C2 C3 C4 118.15(14) . . ?
C5 C4 C3 121.06(14) . . ?
C4 C5 C6 121.05(14) . . ?
C1 C6 C5 118.08(14) . . ?
C14 C9 C10 121.81(13) . . ?
C14 C9 O1 129.06(13) . . ?
C10 C9 O1 109.12(12) . . ?
O2 C10 C11 128.41(14) . . ?
O2 C10 C9 109.43(12) . . ?
C11 C10 C9 122.13(14) . . ?
C10 C11 C12 116.63(16) . . ?
C13 C12 C11 121.49(15) . . ?
C12 C13 C14 121.35(15) . . ?
C9 C14 C13 116.57(14) . . ?
C20 C15 C16 119.13(13) . . ?
C20 C15 P1 119.60(10) . . ?
C16 C15 P1 121.23(11) . . ?
C17 C16 C15 120.23(15) . . ?
C18 C17 C16 120.29(15) . . ?
C19 C18 C17 119.95(14) . . ?
C18 C19 C20 120.10(15) . . ?
C15 C20 C19 120.30(13) . . ?
C22 C21 C26 118.53(13) . . ?
C22 C21 P1 122.63(11) . . ?
C26 C21 P1 118.55(11) . . ?
C21 C22 C23 120.29(15) . . ?
C24 C23 C22 120.68(16) . . ?
C23 C24 C25 119.55(15) . . ?
C24 C25 C26 120.16(16) . . ?
C25 C26 C21 120.79(16) . . ?
C32 C27 C28 118.83(14) . . ?
C32 C27 P1 124.14(12) . . ?
C28 C27 P1 117.01(11) . . ?
C29 C28 C27 120.76(15) . . ?
C28 C29 C30 119.97(17) . . ?
C31 C30 C29 119.74(16) . . ?
C30 C31 C32 120.54(16) . . ?
C27 C32 C31 120.14(16) . . ?
C34 C33 C38 119.21(13) . . ?
C34 C33 P2 123.71(11) . . ?
C38 C33 P2 117.03(11) . . ?
C35 C34 C33 120.12(14) . . ?
C36 C35 C34 120.13(15) . . ?
C35 C36 C37 120.12(15) . . ?
C38 C37 C36 119.96(14) . . ?
C37 C38 C33 120.46(14) . . ?
C44 C39 C40 119.11(12) . . ?
C44 C39 P2 118.51(10) . . ?
C40 C39 P2 122.34(10) . . ?
C41 C40 C39 119.90(14) . . ?
C42 C41 C40 120.56(15) . . ?
C43 C42 C41 119.86(14) . . ?
C42 C43 C44 120.08(15) . . ?
C43 C44 C39 120.47(14) . . ?
C50 C45 C46 118.84(14) . . ?
C50 C45 P2 122.10(13) . . ?
C46 C45 P2 118.91(12) . . ?
C47 C46 C45 120.75(19) . . ?
C48 C47 C46 119.8(2) . . ?
C49 C48 C47 120.30(16) . . ?
C48 C49 C50 120.2(2) . . ?
C45 C50 C49 120.12(19) . . ?
N1 B1 N2 103.95(11) . . ?
N1 B1 Pt1 123.99(9) . . ?
N2 B1 Pt1 131.95(10) . . ?
O2 B2 O1 108.58(11) . . ?
O2 B2 Pt1 120.56(10) . . ?
O1 B2 Pt1 130.49(10) . . ?
C1 N1 C7 121.53(11) . . ?
C1 N1 B1 109.84(11) . . ?
C7 N1 B1 128.44(11) . . ?
C2 N2 C8 120.95(11) . . ?
C2 N2 B1 109.51(11) . . ?
C8 N2 B1 129.08(12) . . ?
C9 O1 B2 106.21(10) . . ?
C10 O2 B2 106.51(11) . . ?
C15 P1 C27 101.27(6) . . ?
C15 P1 C21 103.46(6) . . ?
C27 P1 C21 104.13(6) . . ?
C15 P1 Pt1 111.46(4) . . ?
C27 P1 Pt1 122.78(4) . . ?
C21 P1 Pt1 111.68(4) . . ?
C33 P2 C39 104.24(6) . . ?
C33 P2 C45 100.80(7) . . ?
C39 P2 C45 102.87(6) . . ?
C33 P2 Pt1 116.82(4) . . ?
C39 P2 Pt1 116.80(5) . . ?
C45 P2 Pt1 113.21(5) . . ?
B2 Pt1 B1 72.55(6) . . ?
B2 Pt1 P2 161.45(4) . . ?
B1 Pt1 P2 92.11(4) . . ?
B2 Pt1 P1 89.28(4) . . ?
B1 Pt1 P1 159.03(4) . . ?
P2 Pt1 P1 107.505(12) . . ?

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 -1.2(2) . . . . ?
N1 C1 C2 C3 179.78(13) . . . . ?
C6 C1 C2 N2 178.00(13) . . . . ?
N1 C1 C2 N2 -1.03(16) . . . . ?
N2 C2 C3 C4 -178.12(15) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
N1 C1 C6 C5 179.50(15) . . . . ?
C2 C1 C6 C5 0.7(2) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C14 C9 C10 O2 -179.10(14) . . . . ?
O1 C9 C10 O2 -0.38(17) . . . . ?
C14 C9 C10 C11 -0.9(3) . . . . ?
O1 C9 C10 C11 177.85(16) . . . . ?
O2 C10 C11 C12 177.34(17) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C10 C9 C14 C13 1.8(2) . . . . ?
O1 C9 C14 C13 -176.68(14) . . . . ?
C12 C13 C14 C9 -1.3(3) . . . . ?
C20 C15 C16 C17 0.3(2) . . . . ?
P1 C15 C16 C17 -177.58(13) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 C20 0.9(2) . . . . ?
C16 C15 C20 C19 0.0(2) . . . . ?
P1 C15 C20 C19 177.94(11) . . . . ?
C18 C19 C20 C15 -0.6(2) . . . . ?
C26 C21 C22 C23 0.2(2) . . . . ?
P1 C21 C22 C23 173.84(12) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C21 1.0(3) . . . . ?
C22 C21 C26 C25 -0.9(2) . . . . ?
P1 C21 C26 C25 -174.79(14) . . . . ?
C32 C27 C28 C29 0.6(2) . . . . ?
P1 C27 C28 C29 -177.89(11) . . . . ?
C27 C28 C29 C30 0.8(2) . . . . ?
C28 C29 C30 C31 -1.5(2) . . . . ?
C29 C30 C31 C32 0.8(3) . . . . ?
C28 C27 C32 C31 -1.3(2) . . . . ?
P1 C27 C32 C31 177.05(12) . . . . ?
C30 C31 C32 C27 0.7(2) . . . . ?
C38 C33 C34 C35 -0.3(2) . . . . ?
P2 C33 C34 C35 -177.78(11) . . . . ?
C33 C34 C35 C36 0.5(2) . . . . ?
C34 C35 C36 C37 0.0(2) . . . . ?
C35 C36 C37 C38 -0.7(2) . . . . ?
C36 C37 C38 C33 0.9(2) . . . . ?
C34 C33 C38 C37 -0.4(2) . . . . ?
P2 C33 C38 C37 177.26(11) . . . . ?
C44 C39 C40 C41 1.1(2) . . . . ?
P2 C39 C40 C41 -176.67(13) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C40 C41 C42 C43 -0.5(3) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C42 C43 C44 C39 1.2(3) . . . . ?
C40 C39 C44 C43 -1.7(2) . . . . ?
P2 C39 C44 C43 176.15(13) . . . . ?
C50 C45 C46 C47 0.6(2) . . . . ?
P2 C45 C46 C47 -175.24(12) . . . . ?
C45 C46 C47 C48 -1.0(3) . . . . ?
C46 C47 C48 C49 0.7(3) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C46 C45 C50 C49 0.1(2) . . . . ?
P2 C45 C50 C49 175.72(13) . . . . ?
C48 C49 C50 C45 -0.3(3) . . . . ?
C6 C1 N1 C7 -0.3(2) . . . . ?
C2 C1 N1 C7 178.62(13) . . . . ?
C6 C1 N1 B1 -175.61(15) . . . . ?
C2 C1 N1 B1 3.29(16) . . . . ?
N2 B1 N1 C1 -4.11(15) . . . . ?
Pt1 B1 N1 C1 172.39(10) . . . . ?
N2 B1 N1 C7 -179.02(13) . . . . ?
Pt1 B1 N1 C7 -2.5(2) . . . . ?
C3 C2 N2 C8 4.5(2) . . . . ?
C1 C2 N2 C8 -174.55(13) . . . . ?
C3 C2 N2 B1 177.46(15) . . . . ?
C1 C2 N2 B1 -1.61(15) . . . . ?
N1 B1 N2 C2 3.45(15) . . . . ?
Pt1 B1 N2 C2 -172.64(11) . . . . ?
N1 B1 N2 C8 175.65(14) . . . . ?
Pt1 B1 N2 C8 -0.4(2) . . . . ?
C14 C9 O1 B2 176.48(15) . . . . ?
C10 C9 O1 B2 -2.12(15) . . . . ?
O2 B2 O1 C9 3.79(14) . . . . ?
Pt1 B2 O1 C9 -169.13(10) . . . . ?
C11 C10 O2 B2 -175.37(18) . . . . ?
C9 C10 O2 B2 2.72(16) . . . . ?
O1 B2 O2 C10 -4.03(15) . . . . ?
Pt1 B2 O2 C10 169.72(10) . . . . ?
C20 C15 P1 C27 152.69(11) . . . . ?
C16 C15 P1 C27 -29.43(13) . . . . ?
C20 C15 P1 C21 -99.63(12) . . . . ?
C16 C15 P1 C21 78.24(13) . . . . ?
C20 C15 P1 Pt1 20.52(12) . . . . ?
C16 C15 P1 Pt1 -161.61(11) . . . . ?
C32 C27 P1 C15 116.78(12) . . . . ?
C28 C27 P1 C15 -64.82(11) . . . . ?
C32 C27 P1 C21 9.62(13) . . . . ?
C28 C27 P1 C21 -171.97(11) . . . . ?
C32 C27 P1 Pt1 -118.34(11) . . . . ?
C28 C27 P1 Pt1 60.07(12) . . . . ?
C22 C21 P1 C15 8.23(13) . . . . ?
C26 C21 P1 C15 -178.15(12) . . . . ?
C22 C21 P1 C27 113.74(12) . . . . ?
C26 C21 P1 C27 -72.64(13) . . . . ?
C22 C21 P1 Pt1 -111.76(11) . . . . ?
C26 C21 P1 Pt1 61.85(13) . . . . ?
C34 C33 P2 C39 -23.78(13) . . . . ?
C38 C33 P2 C39 158.69(10) . . . . ?
C34 C33 P2 C45 82.62(12) . . . . ?
C38 C33 P2 C45 -94.91(11) . . . . ?
C34 C33 P2 Pt1 -154.29(10) . . . . ?
C38 C33 P2 Pt1 28.18(12) . . . . ?
C44 C39 P2 C33 -100.25(12) . . . . ?
C40 C39 P2 C33 77.49(13) . . . . ?
C44 C39 P2 C45 154.90(12) . . . . ?
C40 C39 P2 C45 -27.36(14) . . . . ?
C44 C39 P2 Pt1 30.28(13) . . . . ?
C40 C39 P2 Pt1 -151.99(11) . . . . ?
C50 C45 P2 C33 20.89(14) . . . . ?
C46 C45 P2 C33 -163.45(12) . . . . ?
C50 C45 P2 C39 128.38(13) . . . . ?
C46 C45 P2 C39 -55.96(13) . . . . ?
C50 C45 P2 Pt1 -104.67(13) . . . . ?
C46 C45 P2 Pt1 70.99(12) . . . . ?

_refine_diff_density_max         1.877
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_wo33wo
_database_code_depnum_ccdc_archive 'CCDC 1881541'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H44 B2 N2 O2 P2 Pt, C6H6'
_chemical_formula_sum            'C52 H50 B2 N2 O2 P2 Pt'
_chemical_formula_weight         1013.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   9.9026(5)
_cell_length_b                   11.8550(5)
_cell_length_c                   21.5121(9)
_cell_angle_alpha                94.470(3)
_cell_angle_beta                 96.674(4)
_cell_angle_gamma                114.620(4)
_cell_volume                     2257.84(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29510
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      30.90

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.246
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
 Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_recrystallization_method 
;
 Diffusion of n-henxane in C6H6 and slow evaporatoin at ambient temperature.
;


_exptl_special_details           
;
 The crystal was mounted on top of a glass fibre with perfluorether oil
 and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 14 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 1.0 deg in ω.
 Each frame was exposed for 10s. Nominal crystal to detector distance 43 mm.
;



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_detector_type            EOS
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            65840
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         30.975
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13137
_reflns_number_gt                12617
_reflns_threshold_expression     'I > 2σ(I)'


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;


_computing_data_collection       
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.


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





_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²+1.5997P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13137
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0385
_refine_ls_wR_factor_gt          0.0379
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4062(2) -0.09920(15) 0.26629(9) 0.0198(4) Uani 1 1 d . . . . .
H1A H 0.462533 -0.125396 0.298667 0.024 Uiso 1 1 calc R U . . .
H1B H 0.346234 -0.171440 0.233029 0.024 Uiso 1 1 calc R U . . .
C2 C 0.3048(2) -0.04957(15) 0.29598(9) 0.0184(3) Uani 1 1 d . . . . .
H2A H 0.204851 -0.081224 0.269042 0.022 Uiso 1 1 calc R U . . .
H2B H 0.291087 -0.074942 0.338418 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6261(2) -0.00778(17) 0.21124(9) 0.0201(4) Uani 1 1 d . . . . .
H3A H 0.686233 0.069681 0.195107 0.030 Uiso 1 1 calc R U . . .
H3B H 0.581296 -0.077229 0.176332 0.030 Uiso 1 1 calc R U . . .
H3C H 0.690849 -0.025740 0.243084 0.030 Uiso 1 1 calc R U . . .
C4 C 0.3079(2) 0.15821(17) 0.32078(9) 0.0208(4) Uani 1 1 d . . . . .
H4A H 0.371853 0.247613 0.321551 0.031 Uiso 1 1 calc R U . . .
H4B H 0.285554 0.142241 0.363297 0.031 Uiso 1 1 calc R U . . .
H4C H 0.213629 0.133731 0.291533 0.031 Uiso 1 1 calc R U . . .
C5 C 0.88259(18) 0.21228(15) 0.39269(8) 0.0150(3) Uani 1 1 d . . . . .
C6 C 0.84322(19) 0.29423(16) 0.42704(8) 0.0165(3) Uani 1 1 d . . . . .
C7 C 0.8816(2) 0.32208(19) 0.49166(9) 0.0237(4) Uani 1 1 d . . . . .
H7 H 0.854564 0.378579 0.515093 0.028 Uiso 1 1 calc R U . . .
C8 C 0.9623(2) 0.26314(19) 0.52107(9) 0.0257(4) Uani 1 1 d . . . . .
H8 H 0.990260 0.279448 0.565751 0.031 Uiso 1 1 calc R U . . .
C9 C 1.0028(2) 0.18139(18) 0.48692(9) 0.0242(4) Uani 1 1 d . . . . .
H9 H 1.057816 0.142972 0.508630 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9643(2) 0.15451(16) 0.42114(9) 0.0196(3) Uani 1 1 d . . . . .
H10 H 0.992724 0.099506 0.397265 0.024 Uiso 1 1 calc R U . . .
C11 C 1.01400(17) 0.51675(15) 0.28181(8) 0.0127(3) Uani 1 1 d . . . . .
C12 C 1.04856(19) 0.41434(16) 0.27300(9) 0.0175(3) Uani 1 1 d . . . . .
H12 H 0.979917 0.340555 0.245773 0.021 Uiso 1 1 calc R U . . .
C13 C 1.1830(2) 0.42004(18) 0.30393(10) 0.0240(4) Uani 1 1 d . . . . .
H13 H 1.205847 0.350114 0.297706 0.029 Uiso 1 1 calc R U . . .
C14 C 1.2836(2) 0.52688(19) 0.34369(9) 0.0245(4) Uani 1 1 d . . . . .
H14 H 1.374560 0.529848 0.365259 0.029 Uiso 1 1 calc R U . . .
C15 C 1.2515(2) 0.62971(18) 0.35206(9) 0.0223(4) Uani 1 1 d . . . . .
H15 H 1.321130 0.703547 0.378977 0.027 Uiso 1 1 calc R U . . .
C16 C 1.11729(19) 0.62494(16) 0.32107(8) 0.0168(3) Uani 1 1 d . . . . .
H16 H 1.096042 0.695820 0.326714 0.020 Uiso 1 1 calc R U . . .
C17 C 0.80609(17) 0.62774(14) 0.28539(7) 0.0117(3) Uani 1 1 d . . . . .
C18 C 0.71897(18) 0.60094(15) 0.33344(8) 0.0149(3) Uani 1 1 d . . . . .
H18 H 0.672433 0.517555 0.342755 0.018 Uiso 1 1 calc R U . . .
C19 C 0.70018(19) 0.69643(16) 0.36778(8) 0.0184(3) Uani 1 1 d . . . . .
H19 H 0.640571 0.677895 0.400433 0.022 Uiso 1 1 calc R U . . .
C20 C 0.7680(2) 0.81845(17) 0.35458(9) 0.0204(4) Uani 1 1 d . . . . .
H20 H 0.753763 0.883028 0.377802 0.024 Uiso 1 1 calc R U . . .
C21 C 0.8566(2) 0.84622(16) 0.30750(9) 0.0196(4) Uani 1 1 d . . . . .
H21 H 0.904035 0.929948 0.298747 0.024 Uiso 1 1 calc R U . . .
C22 C 0.87599(18) 0.75148(15) 0.27318(8) 0.0151(3) Uani 1 1 d . . . . .
H22 H 0.937247 0.770840 0.241114 0.018 Uiso 1 1 calc R U . . .
C23 C 0.87538(17) 0.55728(14) 0.16714(8) 0.0124(3) Uani 1 1 d . . . . .
C24 C 0.99084(19) 0.54624(16) 0.13898(8) 0.0174(3) Uani 1 1 d . . . . .
H24 H 1.054490 0.515400 0.160871 0.021 Uiso 1 1 calc R U . . .
C25 C 1.0129(2) 0.58016(17) 0.07916(8) 0.0214(4) Uani 1 1 d . . . . .
H25 H 1.090953 0.571683 0.060330 0.026 Uiso 1 1 calc R U . . .
C26 C 0.9217(2) 0.62620(17) 0.04695(8) 0.0217(4) Uani 1 1 d . . . . .
H26 H 0.936356 0.648370 0.005942 0.026 Uiso 1 1 calc R U . . .
C27 C 0.80901(19) 0.63980(16) 0.07474(8) 0.0178(3) Uani 1 1 d . . . . .
H27 H 0.747615 0.672896 0.053062 0.021 Uiso 1 1 calc R U . . .
C28 C 0.78546(18) 0.60526(15) 0.13416(8) 0.0141(3) Uani 1 1 d . . . . .
H28 H 0.707329 0.614303 0.152659 0.017 Uiso 1 1 calc R U . . .
C29 C 0.43697(17) 0.41687(14) 0.14285(8) 0.0114(3) Uani 1 1 d . . . . .
C30 C 0.43946(18) 0.49046(15) 0.19720(8) 0.0135(3) Uani 1 1 d . . . . .
H30 H 0.454842 0.466221 0.237511 0.016 Uiso 1 1 calc R U . . .
C31 C 0.4196(2) 0.59908(16) 0.19273(8) 0.0181(3) Uani 1 1 d . . . . .
H31 H 0.419995 0.648291 0.229853 0.022 Uiso 1 1 calc R U . . .
C32 C 0.3990(2) 0.63548(16) 0.13391(8) 0.0182(3) Uani 1 1 d . . . . .
H32 H 0.386028 0.709953 0.130798 0.022 Uiso 1 1 calc R U . . .
C33 C 0.39748(19) 0.56307(15) 0.07952(8) 0.0162(3) Uani 1 1 d . . . . .
H33 H 0.384080 0.588368 0.039320 0.019 Uiso 1 1 calc R U . . .
C34 C 0.41554(18) 0.45376(15) 0.08401(8) 0.0143(3) Uani 1 1 d . . . . .
H34 H 0.413269 0.403917 0.046767 0.017 Uiso 1 1 calc R U . . .
C35 C 0.50613(19) 0.22506(14) 0.08072(8) 0.0136(3) Uani 1 1 d . . . . .
C36 C 0.6540(2) 0.24378(16) 0.07844(9) 0.0186(3) Uani 1 1 d . . . . .
H36 H 0.729382 0.284007 0.114675 0.022 Uiso 1 1 calc R U . . .
C37 C 0.6915(2) 0.20371(17) 0.02322(10) 0.0249(4) Uani 1 1 d . . . . .
H37 H 0.792618 0.217512 0.021777 0.030 Uiso 1 1 calc R U . . .
C38 C 0.5823(2) 0.14392(17) -0.02953(9) 0.0251(4) Uani 1 1 d . . . . .
H38 H 0.608074 0.115387 -0.066887 0.030 Uiso 1 1 calc R U . . .
C39 C 0.4356(2) 0.12568(17) -0.02790(8) 0.0227(4) Uani 1 1 d . . . . .
H39 H 0.361030 0.085741 -0.064417 0.027 Uiso 1 1 calc R U . . .
C40 C 0.3966(2) 0.16547(15) 0.02692(8) 0.0172(3) Uani 1 1 d . . . . .
H40 H 0.295416 0.152180 0.027843 0.021 Uiso 1 1 calc R U . . .
C41 C 0.26663(18) 0.16169(15) 0.15162(8) 0.0131(3) Uani 1 1 d . . . . .
C42 C 0.14909(19) 0.19628(17) 0.15447(9) 0.0216(4) Uani 1 1 d . . . . .
H42 H 0.168834 0.282285 0.157524 0.026 Uiso 1 1 calc R U . . .
C43 C 0.0022(2) 0.10542(19) 0.15289(11) 0.0297(4) Uani 1 1 d . . . . .
H43 H -0.077078 0.130063 0.155379 0.036 Uiso 1 1 calc R U . . .
C44 C -0.0281(2) -0.01985(18) 0.14774(10) 0.0275(4) Uani 1 1 d . . . . .
H44 H -0.128146 -0.081415 0.146485 0.033 Uiso 1 1 calc R U . . .
C45 C 0.0878(2) -0.05567(17) 0.14440(9) 0.0219(4) Uani 1 1 d . . . . .
H45 H 0.067018 -0.141944 0.140452 0.026 Uiso 1 1 calc R U . . .
C46 C 0.23447(19) 0.03445(15) 0.14682(8) 0.0162(3) Uani 1 1 d . . . . .
H46 H 0.313563 0.009322 0.145199 0.019 Uiso 1 1 calc R U . . .
B1 B 0.5025(2) 0.12051(16) 0.26313(9) 0.0120(3) Uani 1 1 d . . . . .
B2 B 0.7472(2) 0.27505(17) 0.32494(9) 0.0138(3) Uani 1 1 d . . . . .
N1 N 0.50869(16) 0.00681(13) 0.23935(7) 0.0155(3) Uani 1 1 d . . . . .
N2 N 0.38499(16) 0.08638(12) 0.30018(7) 0.0150(3) Uani 1 1 d . . . . .
O1 O 0.82446(13) 0.19778(11) 0.32961(5) 0.0151(2) Uani 1 1 d . . . . .
O2 O 0.76007(13) 0.33506(11) 0.38605(6) 0.0167(2) Uani 1 1 d . . . . .
P1 P 0.83107(4) 0.50021(4) 0.24263(2) 0.01017(7) Uani 1 1 d . . . . .
P2 P 0.46280(4) 0.27610(4) 0.15510(2) 0.01020(7) Uani 1 1 d . . . . .
Pt1 Pt 0.63783(2) 0.29946(2) 0.24340(2) 0.00947(2) Uani 1 1 d . . . . .
C48 C 0.5307(2) 0.41383(18) 0.46406(9) 0.0256(4) Uani 1 1 d . . . . .
H48 H 0.551442 0.354551 0.439537 0.031 Uiso 1 1 calc R U . . .
C49 C 0.3836(2) 0.38961(19) 0.46949(10) 0.0271(4) Uani 1 1 d . . . . .
H49 H 0.303309 0.313823 0.448395 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4980(2) 0.07863(18) 0.45620(10) 0.0274(4) Uani 1 1 d . . . . .
H51 H 0.496431 0.132654 0.426030 0.033 Uiso 1 1 calc R U . . .
C47 C 0.6472(2) 0.52441(18) 0.49437(10) 0.0263(4) Uani 1 1 d . . . . .
H47 H 0.748250 0.541613 0.490498 0.032 Uiso 1 1 calc R U . . .
C50 C 0.4393(2) 0.08432(19) 0.51104(10) 0.0296(4) Uani 1 1 d . . . . .
H50 H 0.397843 0.142364 0.518613 0.036 Uiso 1 1 calc R U . . .
C52 C 0.5588(2) -0.00533(19) 0.44521(10) 0.0270(4) Uani 1 1 d . . . . .
H52 H 0.599270 -0.008850 0.407571 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.460(2) . ?
C1 C2 1.531(2) . ?
C2 N2 1.460(2) . ?
C3 N1 1.436(2) . ?
C4 N2 1.437(2) . ?
C5 O1 1.379(2) . ?
C5 C10 1.382(2) . ?
C5 C6 1.383(2) . ?
C6 C7 1.374(2) . ?
C6 O2 1.385(2) . ?
C7 C8 1.394(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.397(3) . ?
C11 C16 1.393(2) . ?
C11 C12 1.397(2) . ?
C11 P1 1.8314(16) . ?
C12 C13 1.390(2) . ?
C13 C14 1.382(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.392(2) . ?
C17 C18 1.394(2) . ?
C17 C22 1.399(2) . ?
C17 P1 1.8277(16) . ?
C18 C19 1.392(2) . ?
C19 C20 1.387(3) . ?
C20 C21 1.386(3) . ?
C21 C22 1.388(2) . ?
C23 C28 1.399(2) . ?
C23 C24 1.402(2) . ?
C23 P1 1.8377(16) . ?
C24 C25 1.392(2) . ?
C25 C26 1.385(3) . ?
C26 C27 1.385(3) . ?
C27 C28 1.388(2) . ?
C29 C34 1.393(2) . ?
C29 C30 1.395(2) . ?
C29 P2 1.8243(15) . ?
C30 C31 1.390(2) . ?
C31 C32 1.388(2) . ?
C32 C33 1.391(2) . ?
C33 C34 1.389(2) . ?
C35 C36 1.394(2) . ?
C35 C40 1.399(2) . ?
C35 P2 1.8265(16) . ?
C36 C37 1.391(2) . ?
C37 C38 1.382(3) . ?
C38 C39 1.382(3) . ?
C39 C40 1.391(2) . ?
C41 C42 1.392(2) . ?
C41 C46 1.398(2) . ?
C41 P2 1.8369(16) . ?
C42 C43 1.398(2) . ?
C43 C44 1.380(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.391(2) . ?
B1 N2 1.424(2) . ?
B1 N1 1.432(2) . ?
B1 Pt1 2.0928(17) . ?
B2 O2 1.411(2) . ?
B2 O1 1.420(2) . ?
B2 Pt1 2.0571(19) . ?
P1 Pt1 2.3547(4) . ?
P2 Pt1 2.3328(4) . ?
C48 C47 1.381(3) . ?
C48 C49 1.383(3) . ?
C49 C47 1.388(3) 2_666 ?
C51 C52 1.380(3) . ?
C51 C50 1.383(3) . ?
C50 C52 1.383(3) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 104.27(13) . . ?
N2 C2 C1 104.40(13) . . ?
O1 C5 C10 128.27(16) . . ?
O1 C5 C6 109.59(14) . . ?
C10 C5 C6 122.11(16) . . ?
C7 C6 C5 121.96(16) . . ?
C7 C6 O2 129.10(16) . . ?
C5 C6 O2 108.91(14) . . ?
C6 C7 C8 116.54(17) . . ?
C9 C8 C7 121.83(18) . . ?
C8 C9 C10 121.17(17) . . ?
C5 C10 C9 116.38(17) . . ?
C16 C11 C12 119.03(15) . . ?
C16 C11 P1 122.99(12) . . ?
C12 C11 P1 117.95(13) . . ?
C13 C12 C11 120.24(17) . . ?
C14 C13 C12 120.35(17) . . ?
C13 C14 C15 119.91(17) . . ?
C14 C15 C16 120.10(17) . . ?
C15 C16 C11 120.35(16) . . ?
C18 C17 C22 119.15(14) . . ?
C18 C17 P1 118.54(12) . . ?
C22 C17 P1 122.26(12) . . ?
C19 C18 C17 119.99(15) . . ?
C20 C19 C18 120.36(16) . . ?
C21 C20 C19 120.02(16) . . ?
C20 C21 C22 119.88(16) . . ?
C21 C22 C17 120.58(16) . . ?
C28 C23 C24 118.35(15) . . ?
C28 C23 P1 119.61(12) . . ?
C24 C23 P1 121.89(13) . . ?
C25 C24 C23 120.46(16) . . ?
C26 C25 C24 120.35(17) . . ?
C25 C26 C27 119.76(17) . . ?
C26 C27 C28 120.25(16) . . ?
C27 C28 C23 120.81(16) . . ?
C34 C29 C30 119.35(14) . . ?
C34 C29 P2 124.56(12) . . ?
C30 C29 P2 116.09(12) . . ?
C31 C30 C29 120.40(15) . . ?
C32 C31 C30 119.85(16) . . ?
C31 C32 C33 120.09(15) . . ?
C34 C33 C32 119.98(16) . . ?
C33 C34 C29 120.32(15) . . ?
C36 C35 C40 119.12(15) . . ?
C36 C35 P2 118.17(13) . . ?
C40 C35 P2 122.69(13) . . ?
C37 C36 C35 120.17(17) . . ?
C38 C37 C36 120.34(18) . . ?
C39 C38 C37 119.94(17) . . ?
C38 C39 C40 120.34(18) . . ?
C39 C40 C35 120.08(17) . . ?
C42 C41 C46 118.63(15) . . ?
C42 C41 P2 122.86(13) . . ?
C46 C41 P2 118.50(12) . . ?
C41 C42 C43 120.50(17) . . ?
C44 C43 C42 120.27(18) . . ?
C43 C44 C45 119.80(17) . . ?
C44 C45 C46 120.14(17) . . ?
C45 C46 C41 120.64(16) . . ?
N2 B1 N1 106.64(14) . . ?
N2 B1 Pt1 127.84(12) . . ?
N1 B1 Pt1 125.49(12) . . ?
O2 B2 O1 108.34(14) . . ?
O2 B2 Pt1 125.22(12) . . ?
O1 B2 Pt1 126.44(12) . . ?
B1 N1 C3 128.27(14) . . ?
B1 N1 C1 110.85(14) . . ?
C3 N1 C1 117.81(14) . . ?
B1 N2 C4 128.48(14) . . ?
B1 N2 C2 111.07(13) . . ?
C4 N2 C2 116.70(14) . . ?
C5 O1 B2 106.39(13) . . ?
C6 O2 B2 106.76(13) . . ?
C17 P1 C11 103.47(7) . . ?
C17 P1 C23 102.67(7) . . ?
C11 P1 C23 102.15(7) . . ?
C17 P1 Pt1 114.37(5) . . ?
C11 P1 Pt1 112.16(5) . . ?
C23 P1 Pt1 120.04(5) . . ?
C29 P2 C35 105.66(7) . . ?
C29 P2 C41 100.67(7) . . ?
C35 P2 C41 101.52(7) . . ?
C29 P2 Pt1 114.86(5) . . ?
C35 P2 Pt1 113.87(6) . . ?
C41 P2 Pt1 118.36(5) . . ?
B2 Pt1 B1 73.51(7) . . ?
B2 Pt1 P2 164.54(5) . . ?
B1 Pt1 P2 91.15(5) . . ?
B2 Pt1 P1 92.39(5) . . ?
B1 Pt1 P1 165.85(5) . . ?
P2 Pt1 P1 102.980(14) . . ?
C47 C48 C49 119.82(17) . . ?
C48 C49 C47 120.26(19) . 2_666 ?
C52 C51 C50 120.17(18) . . ?
C48 C47 C49 119.92(18) . 2_666 ?
C52 C50 C51 119.83(18) 2_656 . ?
C51 C52 C50 120.00(18) . 2_656 ?

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
N1 C1 C2 N2 -16.42(18) . . . . ?
O1 C5 C6 C7 177.49(16) . . . . ?
C10 C5 C6 C7 -0.7(3) . . . . ?
O1 C5 C6 O2 -0.72(19) . . . . ?
C10 C5 C6 O2 -178.95(15) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
O2 C6 C7 C8 177.67(17) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
O1 C5 C10 C9 -176.66(16) . . . . ?
C6 C5 C10 C9 1.2(3) . . . . ?
C8 C9 C10 C5 -0.9(3) . . . . ?
C16 C11 C12 C13 1.1(2) . . . . ?
P1 C11 C12 C13 -177.12(13) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C12 C11 C16 C15 -1.3(2) . . . . ?
P1 C11 C16 C15 176.79(13) . . . . ?
C22 C17 C18 C19 1.2(2) . . . . ?
P1 C17 C18 C19 178.72(13) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C18 C19 C20 C21 -0.8(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C18 C17 C22 C21 -1.3(2) . . . . ?
P1 C17 C22 C21 -178.74(13) . . . . ?
C28 C23 C24 C25 -1.2(2) . . . . ?
P1 C23 C24 C25 174.26(13) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C26 C27 C28 C23 0.5(3) . . . . ?
C24 C23 C28 C27 0.7(2) . . . . ?
P1 C23 C28 C27 -174.88(12) . . . . ?
C34 C29 C30 C31 0.5(2) . . . . ?
P2 C29 C30 C31 -179.48(13) . . . . ?
C29 C30 C31 C32 -0.8(3) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C29 -0.7(3) . . . . ?
C30 C29 C34 C33 0.3(2) . . . . ?
P2 C29 C34 C33 -179.73(13) . . . . ?
C40 C35 C36 C37 0.1(2) . . . . ?
P2 C35 C36 C37 178.47(13) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C37 C38 C39 1.1(3) . . . . ?
C37 C38 C39 C40 -1.0(3) . . . . ?
C38 C39 C40 C35 0.4(3) . . . . ?
C36 C35 C40 C39 0.0(2) . . . . ?
P2 C35 C40 C39 -178.26(13) . . . . ?
C46 C41 C42 C43 0.3(3) . . . . ?
P2 C41 C42 C43 -178.70(15) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C42 C43 C44 C45 0.3(3) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C44 C45 C46 C41 -1.0(3) . . . . ?
C42 C41 C46 C45 0.6(3) . . . . ?
P2 C41 C46 C45 179.63(13) . . . . ?
N2 B1 N1 C3 -165.42(16) . . . . ?
Pt1 B1 N1 C3 16.4(3) . . . . ?
N2 B1 N1 C1 -5.97(19) . . . . ?
Pt1 B1 N1 C1 175.86(12) . . . . ?
C2 C1 N1 B1 14.13(19) . . . . ?
C2 C1 N1 C3 175.97(15) . . . . ?
N1 B1 N2 C4 -162.54(16) . . . . ?
Pt1 B1 N2 C4 15.6(3) . . . . ?
N1 B1 N2 C2 -5.40(19) . . . . ?
Pt1 B1 N2 C2 172.72(12) . . . . ?
C1 C2 N2 B1 13.80(19) . . . . ?
C1 C2 N2 C4 173.90(15) . . . . ?
C10 C5 O1 B2 178.62(17) . . . . ?
C6 C5 O1 B2 0.54(18) . . . . ?
O2 B2 O1 C5 -0.16(17) . . . . ?
Pt1 B2 O1 C5 178.77(12) . . . . ?
C7 C6 O2 B2 -177.44(18) . . . . ?
C5 C6 O2 B2 0.60(18) . . . . ?
O1 B2 O2 C6 -0.27(17) . . . . ?
Pt1 B2 O2 C6 -179.22(12) . . . . ?
C18 C17 P1 C11 -97.57(13) . . . . ?
C22 C17 P1 C11 79.88(14) . . . . ?
C18 C17 P1 C23 156.42(13) . . . . ?
C22 C17 P1 C23 -26.13(15) . . . . ?
C18 C17 P1 Pt1 24.73(14) . . . . ?
C22 C17 P1 Pt1 -157.83(12) . . . . ?
C16 C11 P1 C17 -15.96(16) . . . . ?
C12 C11 P1 C17 162.20(13) . . . . ?
C16 C11 P1 C23 90.45(15) . . . . ?
C12 C11 P1 C23 -91.40(14) . . . . ?
C16 C11 P1 Pt1 -139.71(13) . . . . ?
C12 C11 P1 Pt1 38.44(14) . . . . ?
C28 C23 P1 C17 -48.34(14) . . . . ?
C24 C23 P1 C17 136.26(14) . . . . ?
C28 C23 P1 C11 -155.36(13) . . . . ?
C24 C23 P1 C11 29.24(15) . . . . ?
C28 C23 P1 Pt1 79.88(13) . . . . ?
C24 C23 P1 Pt1 -95.52(13) . . . . ?
C34 C29 P2 C35 15.24(16) . . . . ?
C30 C29 P2 C35 -164.76(12) . . . . ?
C34 C29 P2 C41 -90.06(15) . . . . ?
C30 C29 P2 C41 89.94(13) . . . . ?
C34 C29 P2 Pt1 141.62(12) . . . . ?
C30 C29 P2 Pt1 -38.38(13) . . . . ?
C36 C35 P2 C29 106.33(13) . . . . ?
C40 C35 P2 C29 -75.35(15) . . . . ?
C36 C35 P2 C41 -148.99(13) . . . . ?
C40 C35 P2 C41 29.33(15) . . . . ?
C36 C35 P2 Pt1 -20.64(14) . . . . ?
C40 C35 P2 Pt1 157.67(12) . . . . ?
C42 C41 P2 C29 -13.22(16) . . . . ?
C46 C41 P2 C29 167.76(13) . . . . ?
C42 C41 P2 C35 -121.80(15) . . . . ?
C46 C41 P2 C35 59.17(14) . . . . ?
C42 C41 P2 Pt1 112.79(14) . . . . ?
C46 C41 P2 Pt1 -66.24(14) . . . . ?
C47 C48 C49 C47 -0.4(3) . . . 2_666 ?
C49 C48 C47 C49 0.5(3) . . . 2_666 ?
C52 C51 C50 C52 -0.2(4) . . . 2_656 ?
C50 C51 C52 C50 0.2(4) . . . 2_656 ?

_refine_diff_density_max         0.518
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_wo38wo
_database_code_depnum_ccdc_archive 'CCDC 1881536'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H52 B2 O4 P2 Pt'
_chemical_formula_sum            'C47 H52 B2 O4 P2 Pt'
_chemical_formula_weight         959.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   18.1455(3)
_cell_length_b                   14.2463(3)
_cell_length_c                   33.2215(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8588.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39182
_cell_measurement_theta_min      2.5610
_cell_measurement_theta_max      30.3560

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             3872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.212
_exptl_absorpt_coefficient_mu    3.384
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
 Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_recrystallization_method 
;
 Slow diffusion of n-pentane into a solution in THF at ambient temperature.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on a glass fibre
 and placed in a cold nitrogen gas stream on the diffractometer. The crystal 
 moved during the measurement between run 4 and 5.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 8 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 1.0 deg in ω.
 Each frame was exposured for 15 s. Nominal crystal to detector distance 43 mm.
;




_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_detector_type            EOS
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            144260
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.192
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10365
_reflns_number_gt                9040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_computing_data_collection       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;

_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.

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




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0063P)²+15.8621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10365
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.63841(17) 0.2607(2) 0.38793(11) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.58662(18) 0.1916(2) 0.36532(10) 0.0291(7) Uani 1 1 d . . . . .
C3 C 0.6475(2) 0.2379(3) 0.43249(11) 0.0382(9) Uani 1 1 d . . . . .
H3A H 0.672580 0.290025 0.446003 0.057 Uiso 1 1 calc R U . . .
H3B H 0.676888 0.180569 0.435429 0.057 Uiso 1 1 calc R U . . .
H3C H 0.598896 0.228371 0.444684 0.057 Uiso 1 1 calc R U . . .
C4 C 0.71329(19) 0.2770(3) 0.36865(13) 0.0458(10) Uani 1 1 d . . . . .
H4A H 0.706561 0.299874 0.341071 0.069 Uiso 1 1 calc R U . . .
H4B H 0.740934 0.217929 0.368149 0.069 Uiso 1 1 calc R U . . .
H4C H 0.740666 0.323760 0.384299 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5877(2) 0.0915(2) 0.38078(13) 0.0402(9) Uani 1 1 d . . . . .
H5A H 0.575187 0.090964 0.409470 0.060 Uiso 1 1 calc R U . . .
H5B H 0.637044 0.064821 0.377016 0.060 Uiso 1 1 calc R U . . .
H5C H 0.551683 0.053897 0.365847 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5974(2) 0.1935(3) 0.31987(11) 0.0456(10) Uani 1 1 d . . . . .
H6A H 0.556928 0.159571 0.306826 0.068 Uiso 1 1 calc R U . . .
H6B H 0.644333 0.163423 0.313040 0.068 Uiso 1 1 calc R U . . .
H6C H 0.597856 0.258707 0.310498 0.068 Uiso 1 1 calc R U . . .
C7 C 0.45553(17) 0.2906(2) 0.50219(9) 0.0242(7) Uani 1 1 d . . . . .
H7A H 0.433259 0.335290 0.521517 0.029 Uiso 1 1 calc R U . . .
H7B H 0.500660 0.264675 0.514697 0.029 Uiso 1 1 calc R U . . .
C8 C 0.40158(16) 0.2112(2) 0.49444(9) 0.0219(6) Uani 1 1 d . . . . .
C9 C 0.33780(15) 0.2516(2) 0.47061(9) 0.0192(6) Uani 1 1 d . . . . .
H9A H 0.304493 0.199854 0.462574 0.023 Uiso 1 1 calc R U . . .
H9B H 0.309531 0.294727 0.488150 0.023 Uiso 1 1 calc R U . . .
C10 C 0.43826(19) 0.1320(2) 0.47074(10) 0.0301(7) Uani 1 1 d . . . . .
H10A H 0.402272 0.082022 0.465737 0.045 Uiso 1 1 calc R U . . .
H10B H 0.479644 0.106701 0.486294 0.045 Uiso 1 1 calc R U . . .
H10C H 0.456379 0.156399 0.445004 0.045 Uiso 1 1 calc R U . . .
C11 C 0.37137(19) 0.1750(3) 0.53455(10) 0.0324(8) Uani 1 1 d . . . . .
H11A H 0.354140 0.228148 0.550766 0.049 Uiso 1 1 calc R U . . .
H11B H 0.410407 0.141735 0.549094 0.049 Uiso 1 1 calc R U . . .
H11C H 0.330213 0.132099 0.529477 0.049 Uiso 1 1 calc R U . . .
C12 C 0.42267(15) 0.59899(19) 0.30188(8) 0.0144(5) Uani 1 1 d . . . . .
C13 C 0.34576(15) 0.6049(2) 0.30046(8) 0.0174(6) Uani 1 1 d . . . . .
H13 H 0.316677 0.551807 0.307291 0.021 Uiso 1 1 calc R U . . .
C14 C 0.31186(16) 0.6878(2) 0.28913(9) 0.0229(6) Uani 1 1 d . . . . .
H14 H 0.259598 0.691200 0.288194 0.028 Uiso 1 1 calc R U . . .
C15 C 0.35335(18) 0.7657(2) 0.27919(9) 0.0250(7) Uani 1 1 d . . . . .
H15 H 0.329765 0.822244 0.271167 0.030 Uiso 1 1 calc R U . . .
C16 C 0.42942(17) 0.7610(2) 0.28096(10) 0.0252(7) Uani 1 1 d . . . . .
H16 H 0.458201 0.814652 0.274467 0.030 Uiso 1 1 calc R U . . .
C17 C 0.46383(16) 0.67767(19) 0.29229(9) 0.0200(6) Uani 1 1 d . . . . .
H17 H 0.516098 0.674806 0.293431 0.024 Uiso 1 1 calc R U . . .
C18 C 0.42580(14) 0.40849(18) 0.28159(8) 0.0148(6) Uani 1 1 d . . . . .
C19 C 0.41267(15) 0.3154(2) 0.29233(9) 0.0186(6) Uani 1 1 d . . . . .
H19 H 0.425079 0.294312 0.318589 0.022 Uiso 1 1 calc R U . . .
C20 C 0.38154(15) 0.2533(2) 0.26490(10) 0.0238(7) Uani 1 1 d . . . . .
H20 H 0.373395 0.189770 0.272438 0.029 Uiso 1 1 calc R U . . .
C21 C 0.36244(16) 0.2831(2) 0.22686(10) 0.0259(7) Uani 1 1 d . . . . .
H21 H 0.340234 0.240724 0.208415 0.031 Uiso 1 1 calc R U . . .
C22 C 0.37568(17) 0.3748(2) 0.21567(10) 0.0254(7) Uani 1 1 d . . . . .
H22 H 0.363144 0.395280 0.189328 0.030 Uiso 1 1 calc R U . . .
C23 C 0.40719(15) 0.4373(2) 0.24264(9) 0.0197(6) Uani 1 1 d . . . . .
H23 H 0.416219 0.500277 0.234604 0.024 Uiso 1 1 calc R U . . .
C24 C 0.56110(15) 0.50412(18) 0.30542(8) 0.0149(5) Uani 1 1 d . . . . .
C25 C 0.61057(15) 0.5235(2) 0.33627(9) 0.0191(6) Uani 1 1 d . . . . .
H25 H 0.593509 0.527262 0.363261 0.023 Uiso 1 1 calc R U . . .
C26 C 0.68493(16) 0.5375(2) 0.32791(10) 0.0232(7) Uani 1 1 d . . . . .
H26 H 0.718213 0.551110 0.349193 0.028 Uiso 1 1 calc R U . . .
C27 C 0.71060(16) 0.5317(2) 0.28888(9) 0.0220(6) Uani 1 1 d . . . . .
H27 H 0.761404 0.541121 0.283274 0.026 Uiso 1 1 calc R U . . .
C28 C 0.66175(16) 0.51206(19) 0.25791(9) 0.0196(6) Uani 1 1 d . . . . .
H28 H 0.679134 0.507767 0.231004 0.024 Uiso 1 1 calc R U . . .
C29 C 0.58740(15) 0.49863(19) 0.26616(9) 0.0168(6) Uani 1 1 d . . . . .
H29 H 0.554202 0.485569 0.244767 0.020 Uiso 1 1 calc R U . . .
C30 C 0.34100(15) 0.52180(19) 0.46587(8) 0.0164(6) Uani 1 1 d . . . . .
C31 C 0.39634(16) 0.5323(2) 0.49469(9) 0.0227(6) Uani 1 1 d . . . . .
H31 H 0.444451 0.550327 0.486498 0.027 Uiso 1 1 calc R U . . .
C32 C 0.38205(18) 0.5167(2) 0.53488(9) 0.0271(7) Uani 1 1 d . . . . .
H32 H 0.419997 0.524782 0.554271 0.033 Uiso 1 1 calc R U . . .
C33 C 0.31238(18) 0.4893(2) 0.54690(10) 0.0269(7) Uani 1 1 d . . . . .
H33 H 0.302378 0.478860 0.574609 0.032 Uiso 1 1 calc R U . . .
C34 C 0.25740(17) 0.4770(2) 0.51877(9) 0.0236(7) Uani 1 1 d . . . . .
H34 H 0.209861 0.456862 0.527048 0.028 Uiso 1 1 calc R U . . .
C35 C 0.27145(16) 0.4942(2) 0.47822(9) 0.0200(6) Uani 1 1 d . . . . .
H35 H 0.233159 0.486908 0.458969 0.024 Uiso 1 1 calc R U . . .
C36 C 0.27446(15) 0.5458(2) 0.38885(8) 0.0180(6) Uani 1 1 d . . . . .
C37 C 0.24781(16) 0.4601(2) 0.37452(8) 0.0214(6) Uani 1 1 d . . . . .
H37 H 0.277038 0.405098 0.376972 0.026 Uiso 1 1 calc R U . . .
C38 C 0.17892(17) 0.4552(3) 0.35675(9) 0.0292(8) Uani 1 1 d . . . . .
H38 H 0.161140 0.396909 0.346792 0.035 Uiso 1 1 calc R U . . .
C39 C 0.13592(17) 0.5351(3) 0.35348(10) 0.0334(8) Uani 1 1 d . . . . .
H39 H 0.088476 0.531327 0.341491 0.040 Uiso 1 1 calc R U . . .
C40 C 0.16171(18) 0.6204(3) 0.36760(9) 0.0292(7) Uani 1 1 d . . . . .
H40 H 0.132055 0.675075 0.365300 0.035 Uiso 1 1 calc R U . . .
C41 C 0.23111(16) 0.6258(2) 0.38513(9) 0.0223(6) Uani 1 1 d . . . . .
H41 H 0.249016 0.684396 0.394625 0.027 Uiso 1 1 calc R U . . .
C42 C 0.39567(15) 0.6651(2) 0.41608(9) 0.0180(6) Uani 1 1 d . . . . .
C43 C 0.45577(19) 0.6941(3) 0.39378(9) 0.0295(7) Uani 1 1 d . . . . .
H43 H 0.482366 0.649767 0.378131 0.035 Uiso 1 1 calc R U . . .
C44 C 0.47780(19) 0.7881(2) 0.39402(10) 0.0309(8) Uani 1 1 d . . . . .
H44 H 0.517237 0.808093 0.377274 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4425(2) 0.8518(2) 0.41844(10) 0.0316(8) Uani 1 1 d . . . . .
H45 H 0.457525 0.915740 0.418624 0.038 Uiso 1 1 calc R U . . .
C46 C 0.38518(18) 0.8224(2) 0.44273(11) 0.0323(8) Uani 1 1 d . . . . .
H46 H 0.361636 0.865812 0.460212 0.039 Uiso 1 1 calc R U . . .
C47 C 0.36193(17) 0.7301(2) 0.44167(10) 0.0254(7) Uani 1 1 d . . . . .
H47 H 0.322541 0.710565 0.458540 0.031 Uiso 1 1 calc R U . . .
B1 B 0.42710(17) 0.3483(2) 0.43469(10) 0.0161(6) Uani 1 1 d . . . . .
B2 B 0.52313(18) 0.3276(2) 0.38010(10) 0.0180(7) Uani 1 1 d . . . . .
O1 O 0.59708(10) 0.34803(14) 0.38537(6) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.51384(11) 0.23193(14) 0.37268(6) 0.0228(5) Uani 1 1 d . . . . .
O4 O 0.47547(11) 0.34045(14) 0.46615(6) 0.0199(4) Uani 1 1 d . . . . .
O5 O 0.36052(11) 0.30150(14) 0.43524(6) 0.0191(4) Uani 1 1 d . . . . .
P1 P 0.46399(4) 0.48870(5) 0.31922(2) 0.01297(14) Uani 1 1 d . . . . .
P2 P 0.36519(4) 0.54288(5) 0.41301(2) 0.01428(14) Uani 1 1 d . . . . .
Pt1 Pt 0.44538(2) 0.43349(2) 0.38469(2) 0.01293(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.455(3) . ?
C1 C4 1.520(5) . ?
C1 C3 1.525(5) . ?
C1 C2 1.555(5) . ?
C2 O2 1.461(4) . ?
C2 C5 1.516(5) . ?
C2 C6 1.523(5) . ?
C7 O4 1.438(3) . ?
C7 C8 1.519(4) . ?
C8 C9 1.516(4) . ?
C8 C10 1.528(4) . ?
C8 C11 1.530(4) . ?
C9 O5 1.434(3) . ?
C12 C17 1.384(4) . ?
C12 C13 1.399(4) . ?
C12 P1 1.834(3) . ?
C13 C14 1.384(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.383(4) . ?
C16 C17 1.394(4) . ?
C18 C19 1.393(4) . ?
C18 C23 1.399(4) . ?
C18 P1 1.830(3) . ?
C19 C20 1.391(4) . ?
C20 C21 1.378(5) . ?
C21 C22 1.380(5) . ?
C22 C23 1.387(4) . ?
C24 C25 1.390(4) . ?
C24 C29 1.391(4) . ?
C24 P1 1.834(3) . ?
C25 C26 1.392(4) . ?
C26 C27 1.380(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.390(4) . ?
C30 C35 1.384(4) . ?
C30 C31 1.395(4) . ?
C30 P2 1.835(3) . ?
C31 C32 1.378(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.393(4) . ?
C36 C41 1.391(4) . ?
C36 C37 1.396(4) . ?
C36 P2 1.832(3) . ?
C37 C38 1.384(4) . ?
C38 C39 1.384(5) . ?
C39 C40 1.384(5) . ?
C40 C41 1.390(4) . ?
C42 C43 1.382(4) . ?
C42 C47 1.398(4) . ?
C42 P2 1.830(3) . ?
C43 C44 1.398(5) . ?
C44 C45 1.375(5) . ?
C45 C46 1.382(5) . ?
C46 C47 1.381(4) . ?
B1 O4 1.369(4) . ?
B1 O5 1.380(4) . ?
B1 Pt1 2.084(3) . ?
B2 O1 1.384(4) . ?
B2 O2 1.396(4) . ?
B2 Pt1 2.071(3) . ?
P1 Pt1 2.3376(7) . ?
P2 Pt1 2.3305(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C4 107.8(3) . . ?
O1 C1 C3 107.2(3) . . ?
C4 C1 C3 110.2(3) . . ?
O1 C1 C2 101.7(2) . . ?
C4 C1 C2 115.7(3) . . ?
C3 C1 C2 113.5(3) . . ?
O2 C2 C5 109.0(3) . . ?
O2 C2 C6 106.0(3) . . ?
C5 C2 C6 110.6(3) . . ?
O2 C2 C1 102.5(2) . . ?
C5 C2 C1 115.1(3) . . ?
C6 C2 C1 113.0(3) . . ?
O4 C7 C8 112.9(2) . . ?
C9 C8 C7 107.3(2) . . ?
C9 C8 C10 110.1(3) . . ?
C7 C8 C10 110.9(3) . . ?
C9 C8 C11 108.0(3) . . ?
C7 C8 C11 109.5(3) . . ?
C10 C8 C11 110.9(3) . . ?
O5 C9 C8 113.4(2) . . ?
C17 C12 C13 118.8(3) . . ?
C17 C12 P1 123.1(2) . . ?
C13 C12 P1 118.1(2) . . ?
C14 C13 C12 120.3(3) . . ?
C15 C14 C13 120.6(3) . . ?
C14 C15 C16 119.7(3) . . ?
C15 C16 C17 120.0(3) . . ?
C12 C17 C16 120.7(3) . . ?
C19 C18 C23 118.4(3) . . ?
C19 C18 P1 118.9(2) . . ?
C23 C18 P1 122.7(2) . . ?
C20 C19 C18 120.5(3) . . ?
C21 C20 C19 120.4(3) . . ?
C20 C21 C22 119.7(3) . . ?
C21 C22 C23 120.4(3) . . ?
C22 C23 C18 120.6(3) . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 P1 117.4(2) . . ?
C29 C24 P1 123.9(2) . . ?
C24 C25 C26 120.5(3) . . ?
C27 C26 C25 120.4(3) . . ?
C26 C27 C28 119.6(3) . . ?
C27 C28 C29 120.1(3) . . ?
C28 C29 C24 120.7(3) . . ?
C35 C30 C31 118.9(3) . . ?
C35 C30 P2 123.3(2) . . ?
C31 C30 P2 117.8(2) . . ?
C32 C31 C30 120.8(3) . . ?
C31 C32 C33 119.8(3) . . ?
C34 C33 C32 120.1(3) . . ?
C33 C34 C35 120.1(3) . . ?
C30 C35 C34 120.2(3) . . ?
C41 C36 C37 119.4(3) . . ?
C41 C36 P2 124.4(2) . . ?
C37 C36 P2 116.2(2) . . ?
C38 C37 C36 120.2(3) . . ?
C37 C38 C39 120.0(3) . . ?
C40 C39 C38 120.3(3) . . ?
C39 C40 C41 119.8(3) . . ?
C40 C41 C36 120.3(3) . . ?
C43 C42 C47 118.3(3) . . ?
C43 C42 P2 119.6(2) . . ?
C47 C42 P2 122.1(2) . . ?
C42 C43 C44 120.6(3) . . ?
C45 C44 C43 120.2(3) . . ?
C44 C45 C46 119.6(3) . . ?
C45 C46 C47 120.3(3) . . ?
C46 C47 C42 120.8(3) . . ?
O4 B1 O5 120.8(3) . . ?
O4 B1 Pt1 123.6(2) . . ?
O5 B1 Pt1 115.5(2) . . ?
O1 B2 O2 110.2(2) . . ?
O1 B2 Pt1 119.9(2) . . ?
O2 B2 Pt1 130.0(2) . . ?
B2 O1 C1 109.1(2) . . ?
B2 O2 C2 107.8(2) . . ?
B1 O4 C7 121.0(2) . . ?
B1 O5 C9 120.1(2) . . ?
C18 P1 C12 99.53(13) . . ?
C18 P1 C24 105.54(12) . . ?
C12 P1 C24 102.23(12) . . ?
C18 P1 Pt1 111.76(9) . . ?
C12 P1 Pt1 121.43(9) . . ?
C24 P1 Pt1 114.31(9) . . ?
C42 P2 C36 105.95(13) . . ?
C42 P2 C30 100.06(13) . . ?
C36 P2 C30 102.01(13) . . ?
C42 P2 Pt1 118.04(10) . . ?
C36 P2 Pt1 113.53(9) . . ?
C30 P2 Pt1 115.23(9) . . ?
B2 Pt1 B1 75.11(12) . . ?
B2 Pt1 P2 160.42(9) . . ?
B1 Pt1 P2 88.19(9) . . ?
B2 Pt1 P1 94.48(9) . . ?
B1 Pt1 P1 163.89(9) . . ?
P2 Pt1 P1 103.94(2) . . ?

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
O1 C1 C2 O2 -29.0(3) . . . . ?
C4 C1 C2 O2 -145.5(3) . . . . ?
C3 C1 C2 O2 85.7(3) . . . . ?
O1 C1 C2 C5 -147.2(3) . . . . ?
C4 C1 C2 C5 96.4(4) . . . . ?
C3 C1 C2 C5 -32.4(4) . . . . ?
O1 C1 C2 C6 84.5(3) . . . . ?
C4 C1 C2 C6 -31.9(4) . . . . ?
C3 C1 C2 C6 -160.7(3) . . . . ?
O4 C7 C8 C9 -51.6(3) . . . . ?
O4 C7 C8 C10 68.7(3) . . . . ?
O4 C7 C8 C11 -168.6(3) . . . . ?
C7 C8 C9 O5 52.5(3) . . . . ?
C10 C8 C9 O5 -68.4(3) . . . . ?
C11 C8 C9 O5 170.4(2) . . . . ?
C17 C12 C13 C14 0.8(4) . . . . ?
P1 C12 C13 C14 177.4(2) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C13 C12 C17 C16 -0.7(4) . . . . ?
P1 C12 C17 C16 -177.1(2) . . . . ?
C15 C16 C17 C12 -0.1(5) . . . . ?
C23 C18 C19 C20 -0.3(4) . . . . ?
P1 C18 C19 C20 178.0(2) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C20 C21 C22 C23 -0.8(5) . . . . ?
C21 C22 C23 C18 -0.2(4) . . . . ?
C19 C18 C23 C22 0.7(4) . . . . ?
P1 C18 C23 C22 -177.4(2) . . . . ?
C29 C24 C25 C26 0.2(4) . . . . ?
P1 C24 C25 C26 -179.0(2) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C26 C27 C28 C29 0.2(4) . . . . ?
C27 C28 C29 C24 -0.4(4) . . . . ?
C25 C24 C29 C28 0.1(4) . . . . ?
P1 C24 C29 C28 179.3(2) . . . . ?
C35 C30 C31 C32 -0.9(4) . . . . ?
P2 C30 C31 C32 -179.4(2) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
P2 C30 C35 C34 178.3(2) . . . . ?
C33 C34 C35 C30 1.3(5) . . . . ?
C41 C36 C37 C38 0.1(4) . . . . ?
P2 C36 C37 C38 178.4(2) . . . . ?
C36 C37 C38 C39 -0.6(5) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C38 C39 C40 C41 0.0(5) . . . . ?
C39 C40 C41 C36 -0.5(5) . . . . ?
C37 C36 C41 C40 0.5(4) . . . . ?
P2 C36 C41 C40 -177.6(2) . . . . ?
C47 C42 C43 C44 -5.9(4) . . . . ?
P2 C42 C43 C44 176.7(2) . . . . ?
C42 C43 C44 C45 4.0(5) . . . . ?
C43 C44 C45 C46 0.0(5) . . . . ?
C44 C45 C46 C47 -1.8(5) . . . . ?
C45 C46 C47 C42 -0.2(5) . . . . ?
C43 C42 C47 C46 4.0(5) . . . . ?
P2 C42 C47 C46 -178.6(2) . . . . ?
O2 B2 O1 C1 -9.3(3) . . . . ?
Pt1 B2 O1 C1 169.8(2) . . . . ?
C4 C1 O1 B2 145.9(3) . . . . ?
C3 C1 O1 B2 -95.5(3) . . . . ?
C2 C1 O1 B2 23.9(3) . . . . ?
O1 B2 O2 C2 -11.0(3) . . . . ?
Pt1 B2 O2 C2 170.0(2) . . . . ?
C5 C2 O2 B2 147.4(3) . . . . ?
C6 C2 O2 B2 -93.6(3) . . . . ?
C1 C2 O2 B2 25.0(3) . . . . ?
O5 B1 O4 C7 -5.9(4) . . . . ?
Pt1 B1 O4 C7 171.5(2) . . . . ?
C8 C7 O4 B1 30.3(4) . . . . ?
O4 B1 O5 C9 6.4(4) . . . . ?
Pt1 B1 O5 C9 -171.26(19) . . . . ?
C8 C9 O5 B1 -31.4(4) . . . . ?
C19 C18 P1 C12 -149.8(2) . . . . ?
C23 C18 P1 C12 28.4(3) . . . . ?
C19 C18 P1 C24 104.6(2) . . . . ?
C23 C18 P1 C24 -77.2(2) . . . . ?
C19 C18 P1 Pt1 -20.2(2) . . . . ?
C23 C18 P1 Pt1 157.9(2) . . . . ?
C17 C12 P1 C18 -124.0(3) . . . . ?
C13 C12 P1 C18 59.5(2) . . . . ?
C17 C12 P1 C24 -15.7(3) . . . . ?
C13 C12 P1 C24 167.9(2) . . . . ?
C17 C12 P1 Pt1 113.1(2) . . . . ?
C13 C12 P1 Pt1 -63.4(2) . . . . ?
C25 C24 P1 C18 -151.1(2) . . . . ?
C29 C24 P1 C18 29.7(3) . . . . ?
C25 C24 P1 C12 105.2(2) . . . . ?
C29 C24 P1 C12 -74.0(3) . . . . ?
C25 C24 P1 Pt1 -27.9(2) . . . . ?
C29 C24 P1 Pt1 152.9(2) . . . . ?
C43 C42 P2 C36 -113.4(2) . . . . ?
C47 C42 P2 C36 69.3(3) . . . . ?
C43 C42 P2 C30 140.9(2) . . . . ?
C47 C42 P2 C30 -36.4(3) . . . . ?
C43 C42 P2 Pt1 15.1(3) . . . . ?
C47 C42 P2 Pt1 -162.2(2) . . . . ?
C41 C36 P2 C42 -16.7(3) . . . . ?
C37 C36 P2 C42 165.2(2) . . . . ?
C41 C36 P2 C30 87.6(3) . . . . ?
C37 C36 P2 C30 -90.6(2) . . . . ?
C41 C36 P2 Pt1 -147.8(2) . . . . ?
C37 C36 P2 Pt1 34.0(2) . . . . ?
C35 C30 P2 C42 121.8(2) . . . . ?
C31 C30 P2 C42 -59.7(2) . . . . ?
C35 C30 P2 C36 12.9(3) . . . . ?
C31 C30 P2 C36 -168.6(2) . . . . ?
C35 C30 P2 Pt1 -110.5(2) . . . . ?
C31 C30 P2 Pt1 68.0(2) . . . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_wo32wo
_database_code_depnum_ccdc_archive 'CCDC 1881540'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 B2 O4 P2 Pt, C6 H6'
_chemical_formula_sum            'C54 H52 B2 O4 P2 Pt'
_chemical_formula_weight         1043.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.1742(5)
_cell_length_b                   15.3010(5)
_cell_length_c                   24.3714(13)
_cell_angle_alpha                73.469(4)
_cell_angle_beta                 89.111(4)
_cell_angle_gamma                87.082(3)
_cell_volume                     4703.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15542
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.48

_exptl_crystal_description       rod
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.062
_exptl_absorpt_coefficient_mu    3.097
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
 Analytical numeric absorption correction using a multifaceted crystal
 model based on expressions derived by R.C. Clark & J.S. Reid.
 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_recrystallization_method 
;
 Diffusion of n-henxane in C6D6 and slow evaporatoin at ambient temperature.
;



_exptl_special_details           
;
 The crystal was mounted on top of a glass fibre with perfluorether oil
 and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover nominally a full sphere of the reciprocal space.
 A combination of 21 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 1.0 deg in ω.
 Each frame was exposed for 10s. Nominal crystal to detector distance 43 mm.
;




_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_ambient_environment      N~2~
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, EOS'
_diffrn_detector_type            EOS
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            195947
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        27.102
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20759
_reflns_number_gt                13218
_reflns_threshold_expression     'I > 2σ(I)'


_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;


_computing_data_collection       
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
;

_computing_structure_solution    
;
 SHELXT (Ver. 2014/5) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2017/1 (G. M. Sheldrick, Acta Cryst., 2015, C71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;


_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.


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



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+4.6366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20759
_refine_ls_number_parameters     1143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0720
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.87497(2) 0.23916(2) 0.51014(2) 0.01186(6) Uani 1 1 d . . . . .
P1 P 1.05277(11) 0.23458(8) 0.51180(5) 0.0124(3) Uani 1 1 d . . . . .
P2 P 0.83248(11) 0.26742(9) 0.41341(5) 0.0133(3) Uani 1 1 d . . . . .
O1 O 0.6667(3) 0.3259(2) 0.52950(14) 0.0186(8) Uani 1 1 d . . . . .
O2 O 0.6672(3) 0.1712(2) 0.56266(15) 0.0205(8) Uani 1 1 d . . . . .
O3 O 0.8657(3) 0.2678(2) 0.63146(13) 0.0146(8) Uani 1 1 d . . . . .
O4 O 0.8782(3) 0.1166(2) 0.63403(13) 0.0158(8) Uani 1 1 d . . . . .
C1 C 0.5761(4) 0.3045(3) 0.5656(2) 0.0262(13) Uani 1 1 d . . . . .
C2 C 0.5634(4) 0.2040(3) 0.5708(2) 0.0184(12) Uani 1 1 d . . . . .
C3 C 0.5030(5) 0.1890(4) 0.5218(3) 0.0445(17) Uani 1 1 d . . . . .
H3A H 0.523787 0.231630 0.485651 0.067 Uiso 1 1 calc R U . . .
H3B H 0.430306 0.199548 0.528102 0.067 Uiso 1 1 calc R U . . .
H3C H 0.516008 0.126201 0.520098 0.067 Uiso 1 1 calc R U . . .
C4 C 0.5223(5) 0.1479(4) 0.6268(3) 0.0443(18) Uani 1 1 d . . . . .
H4A H 0.514884 0.085213 0.625288 0.066 Uiso 1 1 calc R U . . .
H4B H 0.455814 0.174243 0.634108 0.066 Uiso 1 1 calc R U . . .
H4C H 0.569219 0.147500 0.657717 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4896(4) 0.3698(4) 0.5394(3) 0.0379(17) Uani 1 1 d . . . . .
H5A H 0.503840 0.431144 0.541349 0.057 Uiso 1 1 calc R U . . .
H5B H 0.426870 0.350278 0.560408 0.057 Uiso 1 1 calc R U . . .
H5C H 0.481723 0.370812 0.499320 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6019(5) 0.3203(4) 0.6239(2) 0.0369(15) Uani 1 1 d . . . . .
H6A H 0.659461 0.279318 0.641490 0.055 Uiso 1 1 calc R U . . .
H6B H 0.542771 0.307869 0.649359 0.055 Uiso 1 1 calc R U . . .
H6C H 0.619849 0.383803 0.617747 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8654(4) 0.2145(3) 0.68787(19) 0.0136(11) Uani 1 1 d . . . . .
C8 C 0.8727(4) 0.1234(3) 0.6889(2) 0.0153(11) Uani 1 1 d . . . . .
C9 C 0.8708(4) 0.0542(3) 0.7393(2) 0.0192(12) Uani 1 1 d . . . . .
H9 H 0.875364 -0.008241 0.739884 0.023 Uiso 1 1 calc R U . . .
C10 C 0.8620(4) 0.0804(4) 0.7894(2) 0.0214(13) Uani 1 1 d . . . . .
H10 H 0.859869 0.034800 0.825128 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8562(4) 0.1715(4) 0.7884(2) 0.0192(12) Uani 1 1 d . . . . .
H11 H 0.851096 0.186849 0.823508 0.023 Uiso 1 1 calc R U . . .
C12 C 0.8576(4) 0.2416(4) 0.7368(2) 0.0214(13) Uani 1 1 d . . . . .
H12 H 0.853386 0.304175 0.735762 0.026 Uiso 1 1 calc R U . . .
C13 C 1.1100(4) 0.1909(3) 0.5835(2) 0.0149(11) Uani 1 1 d . . . . .
C14 C 1.1524(5) 0.1024(4) 0.6030(2) 0.0288(15) Uani 1 1 d . . . . .
H14 H 1.155797 0.064128 0.578395 0.035 Uiso 1 1 calc R U . . .
C15 C 1.1894(5) 0.0704(4) 0.6581(2) 0.0353(16) Uani 1 1 d . . . . .
H15 H 1.219528 0.010336 0.670927 0.042 Uiso 1 1 calc R U . . .
C16 C 1.1831(5) 0.1242(4) 0.6949(2) 0.0346(16) Uani 1 1 d . . . . .
H16 H 1.207648 0.101159 0.732980 0.042 Uiso 1 1 calc R U . . .
C17 C 1.1407(4) 0.2124(4) 0.6757(2) 0.0268(13) Uani 1 1 d . . . . .
H17 H 1.135889 0.250088 0.700658 0.032 Uiso 1 1 calc R U . . .
C18 C 1.1056(4) 0.2451(3) 0.6205(2) 0.0187(12) Uani 1 1 d . . . . .
H18 H 1.077794 0.305911 0.607395 0.022 Uiso 1 1 calc R U . . .
C19 C 1.1044(4) 0.3473(3) 0.4861(2) 0.0142(11) Uani 1 1 d . . . . .
C20 C 1.0418(4) 0.4182(3) 0.4525(2) 0.0163(12) Uani 1 1 d . . . . .
H20 H 0.974417 0.406691 0.444240 0.020 Uiso 1 1 calc R U . . .
C21 C 1.0774(4) 0.5056(3) 0.4311(2) 0.0213(12) Uani 1 1 d . . . . .
H21 H 1.034588 0.553431 0.408073 0.026 Uiso 1 1 calc R U . . .
C22 C 1.1750(4) 0.5226(3) 0.4435(2) 0.0217(12) Uani 1 1 d . . . . .
H22 H 1.199856 0.581886 0.428336 0.026 Uiso 1 1 calc R U . . .
C23 C 1.2366(4) 0.4536(3) 0.4778(2) 0.0235(13) Uani 1 1 d . . . . .
H23 H 1.303351 0.465861 0.486896 0.028 Uiso 1 1 calc R U . . .
C24 C 1.2017(4) 0.3670(3) 0.4990(2) 0.0184(12) Uani 1 1 d . . . . .
H24 H 1.244604 0.320097 0.522804 0.022 Uiso 1 1 calc R U . . .
C25 C 1.1202(4) 0.1623(3) 0.4741(2) 0.0162(12) Uani 1 1 d . . . . .
C26 C 1.0659(4) 0.0942(3) 0.4612(2) 0.0178(12) Uani 1 1 d . . . . .
H26 H 0.995214 0.090630 0.469172 0.021 Uiso 1 1 calc R U . . .
C27 C 1.1154(4) 0.0318(3) 0.4367(2) 0.0202(13) Uani 1 1 d . . . . .
H27 H 1.078481 -0.014722 0.428523 0.024 Uiso 1 1 calc R U . . .
C28 C 1.2173(5) 0.0375(3) 0.4244(2) 0.0237(14) Uani 1 1 d . . . . .
H28 H 1.250285 -0.004718 0.407159 0.028 Uiso 1 1 calc R U . . .
C29 C 1.2730(4) 0.1045(3) 0.4369(2) 0.0210(13) Uani 1 1 d . . . . .
H29 H 1.343695 0.107439 0.428839 0.025 Uiso 1 1 calc R U . . .
C30 C 1.2238(4) 0.1670(3) 0.4612(2) 0.0189(12) Uani 1 1 d . . . . .
H30 H 1.261197 0.213476 0.469217 0.023 Uiso 1 1 calc R U . . .
C31 C 0.9225(4) 0.2351(3) 0.3638(2) 0.0165(11) Uani 1 1 d . . . . .
C32 C 0.9045(4) 0.1671(4) 0.3376(2) 0.0227(12) Uani 1 1 d . . . . .
H32 H 0.841693 0.137860 0.344088 0.027 Uiso 1 1 calc R U . . .
C33 C 0.9765(5) 0.1417(4) 0.3025(2) 0.0302(14) Uani 1 1 d . . . . .
H33 H 0.963363 0.094927 0.285276 0.036 Uiso 1 1 calc R U . . .
C34 C 1.0681(4) 0.1846(4) 0.2923(2) 0.0246(13) Uani 1 1 d . . . . .
H34 H 1.117365 0.167667 0.267826 0.029 Uiso 1 1 calc R U . . .
C35 C 1.0877(4) 0.2515(3) 0.3177(2) 0.0219(13) Uani 1 1 d . . . . .
H35 H 1.150788 0.280210 0.311124 0.026 Uiso 1 1 calc R U . . .
C36 C 1.0151(4) 0.2773(3) 0.3530(2) 0.0189(12) Uani 1 1 d . . . . .
H36 H 1.028787 0.324299 0.369874 0.023 Uiso 1 1 calc R U . . .
C37 C 0.7222(4) 0.2074(3) 0.4030(2) 0.0144(11) Uani 1 1 d . . . . .
C38 C 0.7119(4) 0.1188(3) 0.4382(2) 0.0190(12) Uani 1 1 d . . . . .
H38 H 0.757597 0.094542 0.469211 0.023 Uiso 1 1 calc R U . . .
C39 C 0.6357(4) 0.0659(4) 0.4285(2) 0.0244(13) Uani 1 1 d . . . . .
H39 H 0.630226 0.005236 0.452220 0.029 Uiso 1 1 calc R U . . .
C40 C 0.5673(4) 0.1016(4) 0.3839(2) 0.0261(13) Uani 1 1 d . . . . .
H40 H 0.515830 0.064925 0.376825 0.031 Uiso 1 1 calc R U . . .
C41 C 0.5742(4) 0.1899(4) 0.3501(2) 0.0260(13) Uani 1 1 d . . . . .
H41 H 0.525861 0.215088 0.320663 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6519(4) 0.2421(4) 0.3592(2) 0.0239(13) Uani 1 1 d . . . . .
H42 H 0.657156 0.302537 0.335017 0.029 Uiso 1 1 calc R U . . .
C43 C 0.8018(4) 0.3870(3) 0.37519(19) 0.0126(11) Uani 1 1 d . . . . .
C44 C 0.8065(4) 0.4196(3) 0.3159(2) 0.0225(12) Uani 1 1 d . . . . .
H44 H 0.828362 0.379040 0.294508 0.027 Uiso 1 1 calc R U . . .
C45 C 0.7803(4) 0.5090(3) 0.2875(2) 0.0241(12) Uani 1 1 d . . . . .
H45 H 0.784288 0.529945 0.246925 0.029 Uiso 1 1 calc R U . . .
C46 C 0.7477(4) 0.5689(3) 0.3191(2) 0.0257(14) Uani 1 1 d . . . . .
H46 H 0.729214 0.630899 0.300057 0.031 Uiso 1 1 calc R U . . .
C47 C 0.7427(4) 0.5373(3) 0.3774(2) 0.0272(13) Uani 1 1 d . . . . .
H47 H 0.720635 0.577896 0.398797 0.033 Uiso 1 1 calc R U . . .
C48 C 0.7693(4) 0.4467(3) 0.4061(2) 0.0213(12) Uani 1 1 d . . . . .
H48 H 0.765113 0.425824 0.446623 0.026 Uiso 1 1 calc R U . . .
B1 B 0.7241(5) 0.2449(4) 0.5351(2) 0.0152(13) Uani 1 1 d . . . . .
B2 B 0.8730(5) 0.2063(4) 0.5974(2) 0.0166(13) Uani 1 1 d . . . . .
Pt2 Pt 0.62358(2) 0.75642(2) 0.99344(2) 0.01164(6) Uani 1 1 d . . . . .
P3 P 0.44678(10) 0.76679(8) 0.98270(5) 0.0124(3) Uani 1 1 d . . . . .
P4 P 0.65236(11) 0.72311(9) 1.09230(5) 0.0128(3) Uani 1 1 d . . . . .
O5 O 0.8325(3) 0.8303(2) 0.95103(14) 0.0198(8) Uani 1 1 d . . . . .
O6 O 0.8406(3) 0.6751(2) 0.98393(14) 0.0194(8) Uani 1 1 d . . . . .
O7 O 0.6517(3) 0.7252(2) 0.87334(13) 0.0169(8) Uani 1 1 d . . . . .
O8 O 0.6348(3) 0.8766(2) 0.86967(13) 0.0169(8) Uani 1 1 d . . . . .
C49 C 0.9295(4) 0.8008(3) 0.9316(2) 0.0190(12) Uani 1 1 d . . . . .
C50 C 0.9459(4) 0.7018(3) 0.9704(2) 0.0195(11) Uani 1 1 d . . . . .
C51 C 1.0097(4) 0.8660(4) 0.9367(3) 0.0328(14) Uani 1 1 d . . . . .
H51A H 0.992512 0.926942 0.911218 0.049 Uiso 1 1 calc R U . . .
H51B H 1.076235 0.844164 0.926029 0.049 Uiso 1 1 calc R U . . .
H51C H 1.012146 0.868982 0.976345 0.049 Uiso 1 1 calc R U . . .
C52 C 0.9162(4) 0.8053(4) 0.8689(2) 0.0283(13) Uani 1 1 d . . . . .
H52A H 0.865329 0.762435 0.865657 0.043 Uiso 1 1 calc R U . . .
H52B H 0.981145 0.788892 0.853401 0.043 Uiso 1 1 calc R U . . .
H52C H 0.893442 0.867350 0.847329 0.043 Uiso 1 1 calc R U . . .
C53 C 0.9969(4) 0.6965(4) 1.0269(2) 0.0318(14) Uani 1 1 d . . . . .
H53A H 0.963199 0.741118 1.043980 0.048 Uiso 1 1 calc R U . . .
H53B H 1.068685 0.709966 1.020142 0.048 Uiso 1 1 calc R U . . .
H53C H 0.991588 0.635004 1.053084 0.048 Uiso 1 1 calc R U . . .
C54 C 0.9991(5) 0.6360(4) 0.9432(3) 0.0352(16) Uani 1 1 d . . . . .
H54A H 1.007165 0.575902 0.971367 0.053 Uiso 1 1 calc R U . . .
H54B H 1.066179 0.657810 0.929565 0.053 Uiso 1 1 calc R U . . .
H54C H 0.958851 0.631063 0.910813 0.053 Uiso 1 1 calc R U . . .
C55 C 0.6541(4) 0.7775(3) 0.8170(2) 0.0174(12) Uani 1 1 d . . . . .
C56 C 0.6436(4) 0.8692(3) 0.8148(2) 0.0150(11) Uani 1 1 d . . . . .
C57 C 0.6442(4) 0.9364(4) 0.7640(2) 0.0222(13) Uani 1 1 d . . . . .
H57 H 0.638973 0.999143 0.762684 0.027 Uiso 1 1 calc R U . . .
C58 C 0.6527(4) 0.9088(4) 0.7141(2) 0.0257(14) Uani 1 1 d . . . . .
H58 H 0.651522 0.953546 0.677970 0.031 Uiso 1 1 calc R U . . .
C59 C 0.6628(4) 0.8175(4) 0.7166(2) 0.0255(14) Uani 1 1 d . . . . .
H59 H 0.670623 0.801007 0.681918 0.031 Uiso 1 1 calc R U . . .
C60 C 0.6619(4) 0.7491(4) 0.7682(2) 0.0206(12) Uani 1 1 d . . . . .
H60 H 0.666398 0.686225 0.769753 0.025 Uiso 1 1 calc R U . . .
C61 C 0.4017(4) 0.8177(3) 0.9092(2) 0.0161(12) Uani 1 1 d . . . . .
C62 C 0.3630(4) 0.9079(3) 0.8903(2) 0.0250(13) Uani 1 1 d . . . . .
H62 H 0.353540 0.942951 0.916662 0.030 Uiso 1 1 calc R U . . .
C63 C 0.3385(5) 0.9460(4) 0.8333(2) 0.0372(17) Uani 1 1 d . . . . .
H63 H 0.312999 1.007606 0.820756 0.045 Uiso 1 1 calc R U . . .
C64 C 0.3501(5) 0.8968(4) 0.7943(2) 0.0331(15) Uani 1 1 d . . . . .
H64 H 0.333130 0.924159 0.755271 0.040 Uiso 1 1 calc R U . . .
C65 C 0.3868(4) 0.8071(4) 0.8125(2) 0.0263(13) Uani 1 1 d . . . . .
H65 H 0.394339 0.772291 0.785882 0.032 Uiso 1 1 calc R U . . .
C66 C 0.4125(4) 0.7679(3) 0.8694(2) 0.0182(12) Uani 1 1 d . . . . .
H66 H 0.437860 0.706205 0.881485 0.022 Uiso 1 1 calc R U . . .
C67 C 0.3920(4) 0.6546(3) 1.00219(19) 0.0132(11) Uani 1 1 d . . . . .
C68 C 0.4470(4) 0.5827(3) 1.0397(2) 0.0175(12) Uani 1 1 d . . . . .
H68 H 0.509787 0.593406 1.054703 0.021 Uiso 1 1 calc R U . . .
C69 C 0.4108(4) 0.4954(3) 1.0553(2) 0.0230(13) Uani 1 1 d . . . . .
H69 H 0.447966 0.447067 1.081723 0.028 Uiso 1 1 calc R U . . .
C70 C 0.3214(4) 0.4785(3) 1.0328(2) 0.0227(13) Uani 1 1 d . . . . .
H70 H 0.298155 0.418224 1.042450 0.027 Uiso 1 1 calc R U . . .
C71 C 0.2652(4) 0.5498(3) 0.9958(2) 0.0253(13) Uani 1 1 d . . . . .
H71 H 0.202459 0.538514 0.980984 0.030 Uiso 1 1 calc R U . . .
C72 C 0.3004(4) 0.6378(3) 0.9804(2) 0.0204(12) Uani 1 1 d . . . . .
H72 H 0.261944 0.686265 0.954905 0.025 Uiso 1 1 calc R U . . .
C73 C 0.3742(4) 0.8375(3) 1.0202(2) 0.0152(12) Uani 1 1 d . . . . .
C74 C 0.4254(4) 0.9043(3) 1.0350(2) 0.0167(12) Uani 1 1 d . . . . .
H74 H 0.496303 0.908833 1.027813 0.020 Uiso 1 1 calc R U . . .
C75 C 0.3742(5) 0.9648(3) 1.0602(2) 0.0230(13) Uani 1 1 d . . . . .
H75 H 0.410022 1.009554 1.071025 0.028 Uiso 1 1 calc R U . . .
C76 C 0.2707(5) 0.9590(4) 1.0693(2) 0.0248(14) Uani 1 1 d . . . . .
H76 H 0.234752 1.001490 1.085154 0.030 Uiso 1 1 calc R U . . .
C77 C 0.2191(5) 0.8915(4) 1.0553(2) 0.0279(14) Uani 1 1 d . . . . .
H77 H 0.148306 0.886714 1.062862 0.033 Uiso 1 1 calc R U . . .
C78 C 0.2705(4) 0.8307(3) 1.0304(2) 0.0199(12) Uani 1 1 d . . . . .
H78 H 0.234913 0.784950 1.020358 0.024 Uiso 1 1 calc R U . . .
C79 C 0.5567(4) 0.7527(3) 1.14127(19) 0.0155(12) Uani 1 1 d . . . . .
C80 C 0.5796(4) 0.8057(4) 1.1769(2) 0.0259(13) Uani 1 1 d . . . . .
H80 H 0.646602 0.825576 1.177500 0.031 Uiso 1 1 calc R U . . .
C81 C 0.5055(5) 0.8297(4) 1.2114(2) 0.0311(15) Uani 1 1 d . . . . .
H81 H 0.521276 0.868065 1.234302 0.037 Uiso 1 1 calc R U . . .
C82 C 0.4092(5) 0.7985(4) 1.2128(2) 0.0290(14) Uani 1 1 d . . . . .
H82 H 0.359301 0.813064 1.237793 0.035 Uiso 1 1 calc R U . . .
C83 C 0.3854(4) 0.7459(4) 1.1776(2) 0.0217(13) Uani 1 1 d . . . . .
H83 H 0.318606 0.725092 1.177814 0.026 Uiso 1 1 calc R U . . .
C84 C 0.4589(4) 0.7234(3) 1.1420(2) 0.0179(12) Uani 1 1 d . . . . .
H84 H 0.441978 0.687337 1.117825 0.022 Uiso 1 1 calc R U . . .
C85 C 0.7612(4) 0.7821(3) 1.1074(2) 0.0171(12) Uani 1 1 d . . . . .
C86 C 0.8237(4) 0.7474(3) 1.1548(2) 0.0161(11) Uani 1 1 d . . . . .
H86 H 0.814588 0.687736 1.179258 0.019 Uiso 1 1 calc R U . . .
C87 C 0.8989(4) 0.7989(3) 1.1666(2) 0.0214(12) Uani 1 1 d . . . . .
H87 H 0.941404 0.774826 1.199075 0.026 Uiso 1 1 calc R U . . .
C88 C 0.9122(4) 0.8861(4) 1.1307(2) 0.0261(14) Uani 1 1 d . . . . .
H88 H 0.963637 0.921742 1.139030 0.031 Uiso 1 1 calc R U . . .
C89 C 0.8512(4) 0.9215(4) 1.0832(2) 0.0237(13) Uani 1 1 d . . . . .
H89 H 0.860462 0.981180 1.058718 0.028 Uiso 1 1 calc R U . . .
C90 C 0.7762(4) 0.8685(3) 1.0716(2) 0.0172(12) Uani 1 1 d . . . . .
H90 H 0.734564 0.892055 1.038699 0.021 Uiso 1 1 calc R U . . .
C91 C 0.6846(4) 0.6009(3) 1.1267(2) 0.0176(12) Uani 1 1 d . . . . .
C92 C 0.7792(4) 0.5651(3) 1.1160(2) 0.0229(12) Uani 1 1 d . . . . .
H92 H 0.826786 0.603872 1.092715 0.027 Uiso 1 1 calc R U . . .
C93 C 0.8047(5) 0.4729(3) 1.1392(2) 0.0252(13) Uani 1 1 d . . . . .
H93 H 0.870588 0.449533 1.132789 0.030 Uiso 1 1 calc R U . . .
C94 C 0.7361(5) 0.4151(4) 1.1712(2) 0.0283(14) Uani 1 1 d . . . . .
H94 H 0.753530 0.351783 1.186354 0.034 Uiso 1 1 calc R U . . .
C95 C 0.6420(4) 0.4500(3) 1.1812(2) 0.0291(13) Uani 1 1 d . . . . .
H95 H 0.593772 0.410250 1.203152 0.035 Uiso 1 1 calc R U . . .
C96 C 0.6160(4) 0.5421(3) 1.1597(2) 0.0229(12) Uani 1 1 d . . . . .
H96 H 0.550753 0.565204 1.167599 0.027 Uiso 1 1 calc R U . . .
B3 B 0.7785(5) 0.7530(4) 0.9760(2) 0.0135(13) Uani 1 1 d . . . . .
B4 B 0.6384(5) 0.7875(4) 0.9066(2) 0.0162(13) Uani 1 1 d . . . . .
C97 C 0.0420(5) 0.4757(4) 0.2157(3) 0.0420(17) Uani 1 1 d . . . . .
H97 H -0.007635 0.446133 0.242218 0.050 Uiso 1 1 calc R U . . .
C98 C 0.0474(5) 0.5673(5) 0.2013(3) 0.0447(17) Uani 1 1 d . . . . .
H98 H 0.002057 0.601846 0.218687 0.054 Uiso 1 1 calc R U . . .
C99 C 0.1172(6) 0.6114(4) 0.1621(3) 0.0459(18) Uani 1 1 d . . . . .
H99 H 0.118701 0.676023 0.151629 0.055 Uiso 1 1 calc R U . . .
C100 C 0.1852(5) 0.5615(4) 0.1379(3) 0.0429(17) Uani 1 1 d . . . . .
H100 H 0.234739 0.591227 0.111285 0.052 Uiso 1 1 calc R U . . .
C101 C 0.1803(6) 0.4680(4) 0.1529(2) 0.0455(18) Uani 1 1 d . . . . .
H101 H 0.226445 0.432829 0.136395 0.055 Uiso 1 1 calc R U . . .
C102 C 0.1091(5) 0.4256(4) 0.1915(3) 0.0455(18) Uani 1 1 d . . . . .
H102 H 0.106086 0.361108 0.201621 0.055 Uiso 1 1 calc R U . . .
C103 C 0.2905(6) 0.4623(5) 0.2986(3) 0.058(2) Uani 1 1 d . . . . .
H103 H 0.225338 0.472805 0.281104 0.070 Uiso 1 1 calc R U . . .
C104 C 0.3710(9) 0.5109(6) 0.2740(3) 0.084(3) Uani 1 1 d . . . . .
H104 H 0.361166 0.554865 0.237871 0.101 Uiso 1 1 calc R U . . .
C105 C 0.4633(9) 0.5006(7) 0.2977(4) 0.088(4) Uani 1 1 d . . . . .
H105 H 0.517021 0.537162 0.279350 0.106 Uiso 1 1 calc R U . . .
C106 C 0.4778(6) 0.4368(6) 0.3484(4) 0.073(3) Uani 1 1 d . . . . .
H106 H 0.542207 0.428467 0.366687 0.087 Uiso 1 1 calc R U . . .
C107 C 0.4005(7) 0.3848(5) 0.3730(3) 0.074(3) Uani 1 1 d . . . . .
H107 H 0.412058 0.338075 0.407823 0.089 Uiso 1 1 calc R U . . .
C108 C 0.3078(6) 0.3979(5) 0.3493(3) 0.054(2) Uani 1 1 d . . . . .
H108 H 0.253892 0.361914 0.368045 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 B2 2.041(6) . ?
Pt1 B1 2.074(6) . ?
Pt1 P1 2.3404(14) . ?
Pt1 P2 2.3441(13) . ?
P1 C25 1.819(5) . ?
P1 C19 1.823(5) . ?
P1 C13 1.843(5) . ?
P2 C37 1.816(5) . ?
P2 C43 1.829(5) . ?
P2 C31 1.831(5) . ?
O1 B1 1.391(7) . ?
O1 C1 1.467(6) . ?
O2 B1 1.388(6) . ?
O2 C2 1.463(6) . ?
O3 C7 1.385(5) . ?
O3 B2 1.421(7) . ?
O4 C8 1.371(5) . ?
O4 B2 1.407(6) . ?
C1 C5 1.499(7) . ?
C1 C2 1.525(7) . ?
C1 C6 1.553(8) . ?
C2 C4 1.500(7) . ?
C2 C3 1.523(8) . ?
C7 C12 1.370(7) . ?
C7 C8 1.385(7) . ?
C8 C9 1.376(6) . ?
C9 C10 1.391(7) . ?
C10 C11 1.385(7) . ?
C11 C12 1.403(7) . ?
C13 C18 1.386(7) . ?
C13 C14 1.390(7) . ?
C14 C15 1.380(7) . ?
C15 C16 1.377(8) . ?
C16 C17 1.387(8) . ?
C17 C18 1.374(7) . ?
C19 C24 1.392(7) . ?
C19 C20 1.396(7) . ?
C20 C21 1.393(6) . ?
C21 C22 1.379(7) . ?
C22 C23 1.380(7) . ?
C23 C24 1.378(6) . ?
C25 C30 1.397(7) . ?
C25 C26 1.402(7) . ?
C26 C27 1.393(7) . ?
C27 C28 1.374(7) . ?
C28 C29 1.393(7) . ?
C29 C30 1.391(7) . ?
C31 C36 1.396(7) . ?
C31 C32 1.398(7) . ?
C32 C33 1.383(7) . ?
C33 C34 1.388(7) . ?
C34 C35 1.375(7) . ?
C35 C36 1.392(7) . ?
C37 C42 1.393(7) . ?
C37 C38 1.395(6) . ?
C38 C39 1.385(7) . ?
C39 C40 1.389(7) . ?
C40 C41 1.374(7) . ?
C41 C42 1.387(7) . ?
C43 C48 1.387(7) . ?
C43 C44 1.389(6) . ?
C44 C45 1.375(7) . ?
C45 C46 1.403(7) . ?
C46 C47 1.368(7) . ?
C47 C48 1.393(7) . ?
Pt2 B4 2.042(6) . ?
Pt2 B3 2.079(6) . ?
Pt2 P3 2.3403(14) . ?
Pt2 P4 2.3490(13) . ?
P3 C67 1.829(5) . ?
P3 C73 1.831(5) . ?
P3 C61 1.834(5) . ?
P4 C85 1.828(5) . ?
P4 C91 1.848(5) . ?
P4 C79 1.850(5) . ?
O5 B3 1.392(6) . ?
O5 C49 1.452(6) . ?
O6 B3 1.380(6) . ?
O6 C50 1.473(6) . ?
O7 C55 1.379(5) . ?
O7 B4 1.419(6) . ?
O8 C56 1.376(5) . ?
O8 B4 1.403(6) . ?
C49 C51 1.521(7) . ?
C49 C52 1.521(7) . ?
C49 C50 1.548(7) . ?
C50 C54 1.497(7) . ?
C50 C53 1.521(7) . ?
C55 C60 1.380(7) . ?
C55 C56 1.388(7) . ?
C56 C57 1.366(6) . ?
C57 C58 1.398(7) . ?
C58 C59 1.381(8) . ?
C59 C60 1.390(7) . ?
C61 C62 1.395(7) . ?
C61 C66 1.396(7) . ?
C62 C63 1.383(7) . ?
C63 C64 1.371(8) . ?
C64 C65 1.380(7) . ?
C65 C66 1.385(7) . ?
C67 C72 1.391(7) . ?
C67 C68 1.392(7) . ?
C68 C69 1.388(7) . ?
C69 C70 1.373(7) . ?
C70 C71 1.390(7) . ?
C71 C72 1.392(7) . ?
C73 C74 1.383(7) . ?
C73 C78 1.388(7) . ?
C74 C75 1.392(7) . ?
C75 C76 1.381(8) . ?
C76 C77 1.387(8) . ?
C77 C78 1.393(7) . ?
C79 C84 1.384(7) . ?
C79 C80 1.392(7) . ?
C80 C81 1.380(7) . ?
C81 C82 1.375(8) . ?
C82 C83 1.382(7) . ?
C83 C84 1.385(7) . ?
C85 C90 1.384(6) . ?
C85 C86 1.389(7) . ?
C86 C87 1.379(7) . ?
C87 C88 1.389(7) . ?
C88 C89 1.382(7) . ?
C89 C90 1.391(7) . ?
C91 C92 1.386(7) . ?
C91 C96 1.387(7) . ?
C92 C93 1.389(7) . ?
C93 C94 1.369(7) . ?
C94 C95 1.371(8) . ?
C95 C96 1.384(7) . ?
C97 C98 1.350(8) . ?
C97 C102 1.374(8) . ?
C98 C99 1.373(9) . ?
C99 C100 1.379(9) . ?
C100 C101 1.377(8) . ?
C101 C102 1.368(8) . ?
C103 C108 1.358(9) . ?
C103 C104 1.358(11) . ?
C104 C105 1.336(13) . ?
C105 C106 1.348(12) . ?
C106 C107 1.349(11) . ?
C107 C108 1.341(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B2 Pt1 B1 72.8(2) . . ?
B2 Pt1 P1 89.63(18) . . ?
B1 Pt1 P1 161.74(16) . . ?
B2 Pt1 P2 164.98(18) . . ?
B1 Pt1 P2 92.88(16) . . ?
P1 Pt1 P2 104.97(5) . . ?
C25 P1 C19 106.8(2) . . ?
C25 P1 C13 100.9(2) . . ?
C19 P1 C13 102.1(2) . . ?
C25 P1 Pt1 117.40(19) . . ?
C19 P1 Pt1 112.92(18) . . ?
C13 P1 Pt1 115.01(16) . . ?
C37 P2 C43 104.7(2) . . ?
C37 P2 C31 100.5(2) . . ?
C43 P2 C31 101.1(2) . . ?
C37 P2 Pt1 112.80(15) . . ?
C43 P2 Pt1 115.30(16) . . ?
C31 P2 Pt1 120.28(17) . . ?
B1 O1 C1 108.0(4) . . ?
B1 O2 C2 109.2(4) . . ?
C7 O3 B2 106.2(4) . . ?
C8 O4 B2 106.8(4) . . ?
O1 C1 C5 109.5(4) . . ?
O1 C1 C2 103.1(4) . . ?
C5 C1 C2 116.9(5) . . ?
O1 C1 C6 106.6(4) . . ?
C5 C1 C6 108.0(5) . . ?
C2 C1 C6 112.2(4) . . ?
O2 C2 C4 109.8(4) . . ?
O2 C2 C3 104.8(4) . . ?
C4 C2 C3 109.6(5) . . ?
O2 C2 C1 102.7(4) . . ?
C4 C2 C1 116.0(5) . . ?
C3 C2 C1 113.2(5) . . ?
C12 C7 C8 122.4(4) . . ?
C12 C7 O3 128.7(5) . . ?
C8 C7 O3 108.8(4) . . ?
O4 C8 C9 128.3(5) . . ?
O4 C8 C7 109.7(4) . . ?
C9 C8 C7 121.9(5) . . ?
C8 C9 C10 116.4(5) . . ?
C11 C10 C9 121.6(5) . . ?
C10 C11 C12 121.5(5) . . ?
C7 C12 C11 116.1(5) . . ?
C18 C13 C14 118.7(5) . . ?
C18 C13 P1 119.6(4) . . ?
C14 C13 P1 121.6(4) . . ?
C15 C14 C13 120.0(5) . . ?
C16 C15 C14 120.9(5) . . ?
C15 C16 C17 119.3(5) . . ?
C18 C17 C16 119.9(5) . . ?
C17 C18 C13 121.2(5) . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 P1 123.7(4) . . ?
C20 C19 P1 117.9(4) . . ?
C21 C20 C19 120.6(5) . . ?
C22 C21 C20 119.8(5) . . ?
C21 C22 C23 120.2(5) . . ?
C24 C23 C22 120.2(5) . . ?
C23 C24 C19 120.9(5) . . ?
C30 C25 C26 118.8(5) . . ?
C30 C25 P1 123.5(4) . . ?
C26 C25 P1 117.5(4) . . ?
C27 C26 C25 120.2(5) . . ?
C28 C27 C26 120.1(5) . . ?
C27 C28 C29 120.7(5) . . ?
C30 C29 C28 119.3(5) . . ?
C29 C30 C25 120.8(5) . . ?
C36 C31 C32 118.1(5) . . ?
C36 C31 P2 119.1(4) . . ?
C32 C31 P2 122.8(4) . . ?
C33 C32 C31 121.1(5) . . ?
C32 C33 C34 119.9(5) . . ?
C35 C34 C33 120.1(5) . . ?
C34 C35 C36 120.1(5) . . ?
C35 C36 C31 120.8(5) . . ?
C42 C37 C38 118.2(5) . . ?
C42 C37 P2 123.7(4) . . ?
C38 C37 P2 117.9(4) . . ?
C39 C38 C37 120.7(5) . . ?
C38 C39 C40 120.0(5) . . ?
C41 C40 C39 120.0(5) . . ?
C40 C41 C42 119.9(5) . . ?
C41 C42 C37 121.2(5) . . ?
C48 C43 C44 118.7(4) . . ?
C48 C43 P2 119.1(3) . . ?
C44 C43 P2 122.1(4) . . ?
C45 C44 C43 121.7(5) . . ?
C44 C45 C46 119.2(5) . . ?
C47 C46 C45 119.4(5) . . ?
C46 C47 C48 121.2(5) . . ?
C43 C48 C47 119.8(5) . . ?
O2 B1 O1 109.7(5) . . ?
O2 B1 Pt1 126.3(4) . . ?
O1 B1 Pt1 123.9(4) . . ?
O4 B2 O3 108.4(4) . . ?
O4 B2 Pt1 124.6(4) . . ?
O3 B2 Pt1 126.9(4) . . ?
B4 Pt2 B3 73.2(2) . . ?
B4 Pt2 P3 89.22(19) . . ?
B3 Pt2 P3 162.29(16) . . ?
B4 Pt2 P4 165.17(19) . . ?
B3 Pt2 P4 92.12(16) . . ?
P3 Pt2 P4 105.55(5) . . ?
C67 P3 C73 107.5(2) . . ?
C67 P3 C61 102.8(2) . . ?
C73 P3 C61 100.8(2) . . ?
C67 P3 Pt2 112.19(18) . . ?
C73 P3 Pt2 117.16(18) . . ?
C61 P3 Pt2 114.91(17) . . ?
C85 P4 C91 104.5(2) . . ?
C85 P4 C79 100.4(2) . . ?
C91 P4 C79 103.3(2) . . ?
C85 P4 Pt2 111.46(16) . . ?
C91 P4 Pt2 113.08(16) . . ?
C79 P4 Pt2 122.05(17) . . ?
B3 O5 C49 108.1(4) . . ?
B3 O6 C50 108.7(4) . . ?
C55 O7 B4 106.2(4) . . ?
C56 O8 B4 106.9(4) . . ?
O5 C49 C51 109.2(4) . . ?
O5 C49 C52 106.7(4) . . ?
C51 C49 C52 109.5(4) . . ?
O5 C49 C50 103.0(4) . . ?
C51 C49 C50 115.3(5) . . ?
C52 C49 C50 112.6(4) . . ?
O6 C50 C54 109.1(4) . . ?
O6 C50 C53 106.8(4) . . ?
C54 C50 C53 109.8(5) . . ?
O6 C50 C49 101.7(4) . . ?
C54 C50 C49 115.7(4) . . ?
C53 C50 C49 113.0(4) . . ?
O7 C55 C60 128.7(5) . . ?
O7 C55 C56 109.2(4) . . ?
C60 C55 C56 122.1(5) . . ?
C57 C56 O8 129.3(5) . . ?
C57 C56 C55 121.6(5) . . ?
O8 C56 C55 109.1(4) . . ?
C56 C57 C58 117.0(5) . . ?
C59 C58 C57 121.1(5) . . ?
C58 C59 C60 121.9(5) . . ?
C55 C60 C59 116.2(5) . . ?
C62 C61 C66 118.3(5) . . ?
C62 C61 P3 121.9(4) . . ?
C66 C61 P3 119.7(4) . . ?
C63 C62 C61 119.9(5) . . ?
C64 C63 C62 121.5(5) . . ?
C63 C64 C65 119.4(5) . . ?
C64 C65 C66 120.0(5) . . ?
C65 C66 C61 120.9(5) . . ?
C72 C67 C68 119.1(5) . . ?
C72 C67 P3 123.3(4) . . ?
C68 C67 P3 117.6(4) . . ?
C69 C68 C67 120.5(5) . . ?
C70 C69 C68 120.3(5) . . ?
C69 C70 C71 119.8(5) . . ?
C70 C71 C72 120.2(5) . . ?
C67 C72 C71 120.0(5) . . ?
C74 C73 C78 119.9(5) . . ?
C74 C73 P3 117.2(4) . . ?
C78 C73 P3 122.7(4) . . ?
C73 C74 C75 120.7(5) . . ?
C76 C75 C74 119.3(5) . . ?
C75 C76 C77 120.3(5) . . ?
C76 C77 C78 120.3(6) . . ?
C73 C78 C77 119.4(5) . . ?
C84 C79 C80 118.6(5) . . ?
C84 C79 P4 119.6(4) . . ?
C80 C79 P4 121.8(4) . . ?
C81 C80 C79 120.5(5) . . ?
C82 C81 C80 120.5(5) . . ?
C81 C82 C83 119.6(5) . . ?
C82 C83 C84 120.0(5) . . ?
C79 C84 C83 120.8(5) . . ?
C90 C85 C86 119.2(5) . . ?
C90 C85 P4 117.2(4) . . ?
C86 C85 P4 123.4(4) . . ?
C87 C86 C85 120.5(5) . . ?
C86 C87 C88 119.7(5) . . ?
C89 C88 C87 120.7(5) . . ?
C88 C89 C90 119.0(5) . . ?
C85 C90 C89 120.9(5) . . ?
C92 C91 C96 118.4(5) . . ?
C92 C91 P4 118.6(4) . . ?
C96 C91 P4 122.8(4) . . ?
C91 C92 C93 120.3(5) . . ?
C94 C93 C92 120.9(5) . . ?
C93 C94 C95 118.9(5) . . ?
C94 C95 C96 121.1(5) . . ?
C95 C96 C91 120.3(5) . . ?
O6 B3 O5 110.6(5) . . ?
O6 B3 Pt2 125.5(4) . . ?
O5 B3 Pt2 123.9(4) . . ?
O8 B4 O7 108.7(4) . . ?
O8 B4 Pt2 124.2(4) . . ?
O7 B4 Pt2 127.1(4) . . ?
C98 C97 C102 119.4(6) . . ?
C97 C98 C99 121.1(6) . . ?
C98 C99 C100 119.8(6) . . ?
C101 C100 C99 119.1(6) . . ?
C102 C101 C100 120.1(6) . . ?
C101 C102 C97 120.5(6) . . ?
C108 C103 C104 116.7(8) . . ?
C105 C104 C103 123.9(8) . . ?
C104 C105 C106 118.1(8) . . ?
C105 C106 C107 119.7(9) . . ?
C108 C107 C106 121.3(8) . . ?
C107 C108 C103 120.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 C1 C5 -149.2(5) . . . . ?
B1 O1 C1 C2 -24.1(6) . . . . ?
B1 O1 C1 C6 94.2(5) . . . . ?
B1 O2 C2 C4 -144.2(5) . . . . ?
B1 O2 C2 C3 98.1(5) . . . . ?
B1 O2 C2 C1 -20.3(5) . . . . ?
O1 C1 C2 O2 26.3(5) . . . . ?
C5 C1 C2 O2 146.5(5) . . . . ?
C6 C1 C2 O2 -88.1(5) . . . . ?
O1 C1 C2 C4 146.0(5) . . . . ?
C5 C1 C2 C4 -93.8(6) . . . . ?
C6 C1 C2 C4 31.7(7) . . . . ?
O1 C1 C2 C3 -86.2(5) . . . . ?
C5 C1 C2 C3 34.0(7) . . . . ?
C6 C1 C2 C3 159.5(5) . . . . ?
B2 O3 C7 C12 -178.6(6) . . . . ?
B2 O3 C7 C8 0.3(6) . . . . ?
B2 O4 C8 C9 177.3(6) . . . . ?
B2 O4 C8 C7 -0.6(6) . . . . ?
C12 C7 C8 O4 179.2(5) . . . . ?
O3 C7 C8 O4 0.2(6) . . . . ?
C12 C7 C8 C9 1.1(9) . . . . ?
O3 C7 C8 C9 -177.9(5) . . . . ?
O4 C8 C9 C10 -178.2(5) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C9 C10 C11 C12 0.9(9) . . . . ?
C8 C7 C12 C11 -0.8(8) . . . . ?
O3 C7 C12 C11 178.1(5) . . . . ?
C10 C11 C12 C7 -0.2(8) . . . . ?
C25 P1 C13 C18 158.8(4) . . . . ?
C19 P1 C13 C18 48.8(5) . . . . ?
Pt1 P1 C13 C18 -73.8(4) . . . . ?
C25 P1 C13 C14 -25.2(5) . . . . ?
C19 P1 C13 C14 -135.2(5) . . . . ?
Pt1 P1 C13 C14 102.2(5) . . . . ?
C18 C13 C14 C15 -0.3(9) . . . . ?
P1 C13 C14 C15 -176.3(5) . . . . ?
C13 C14 C15 C16 1.4(10) . . . . ?
C14 C15 C16 C17 -1.2(10) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C16 C17 C18 C13 1.2(9) . . . . ?
C14 C13 C18 C17 -1.0(8) . . . . ?
P1 C13 C18 C17 175.1(4) . . . . ?
C25 P1 C19 C24 -70.5(5) . . . . ?
C13 P1 C19 C24 34.9(5) . . . . ?
Pt1 P1 C19 C24 158.9(4) . . . . ?
C25 P1 C19 C20 110.9(4) . . . . ?
C13 P1 C19 C20 -143.7(4) . . . . ?
Pt1 P1 C19 C20 -19.6(4) . . . . ?
C24 C19 C20 C21 2.1(7) . . . . ?
P1 C19 C20 C21 -179.3(4) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 C23 -1.2(8) . . . . ?
C21 C22 C23 C24 1.3(8) . . . . ?
C22 C23 C24 C19 0.3(8) . . . . ?
C20 C19 C24 C23 -2.0(8) . . . . ?
P1 C19 C24 C23 179.5(4) . . . . ?
C19 P1 C25 C30 38.2(5) . . . . ?
C13 P1 C25 C30 -68.1(5) . . . . ?
Pt1 P1 C25 C30 166.2(4) . . . . ?
C19 P1 C25 C26 -146.5(4) . . . . ?
C13 P1 C25 C26 107.2(4) . . . . ?
Pt1 P1 C25 C26 -18.6(4) . . . . ?
C30 C25 C26 C27 0.9(7) . . . . ?
P1 C25 C26 C27 -174.6(4) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C26 C27 C28 C29 1.0(8) . . . . ?
C27 C28 C29 C30 -1.1(7) . . . . ?
C28 C29 C30 C25 1.1(7) . . . . ?
C26 C25 C30 C29 -1.0(7) . . . . ?
P1 C25 C30 C29 174.2(4) . . . . ?
C37 P2 C31 C36 171.6(4) . . . . ?
C43 P2 C31 C36 64.3(4) . . . . ?
Pt1 P2 C31 C36 -64.0(4) . . . . ?
C37 P2 C31 C32 -10.9(5) . . . . ?
C43 P2 C31 C32 -118.2(4) . . . . ?
Pt1 P2 C31 C32 113.5(4) . . . . ?
C36 C31 C32 C33 0.6(8) . . . . ?
P2 C31 C32 C33 -176.9(4) . . . . ?
C31 C32 C33 C34 -0.6(9) . . . . ?
C32 C33 C34 C35 0.7(9) . . . . ?
C33 C34 C35 C36 -0.9(8) . . . . ?
C34 C35 C36 C31 0.9(8) . . . . ?
C32 C31 C36 C35 -0.8(8) . . . . ?
P2 C31 C36 C35 176.9(4) . . . . ?
C43 P2 C37 C42 20.3(5) . . . . ?
C31 P2 C37 C42 -84.3(5) . . . . ?
Pt1 P2 C37 C42 146.4(4) . . . . ?
C43 P2 C37 C38 -164.8(4) . . . . ?
C31 P2 C37 C38 90.7(4) . . . . ?
Pt1 P2 C37 C38 -38.7(4) . . . . ?
C42 C37 C38 C39 2.2(8) . . . . ?
P2 C37 C38 C39 -173.0(4) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
C38 C39 C40 C41 -1.1(8) . . . . ?
C39 C40 C41 C42 2.5(9) . . . . ?
C40 C41 C42 C37 -1.6(9) . . . . ?
C38 C37 C42 C41 -0.8(8) . . . . ?
P2 C37 C42 C41 174.1(4) . . . . ?
C37 P2 C43 C48 101.4(4) . . . . ?
C31 P2 C43 C48 -154.5(4) . . . . ?
Pt1 P2 C43 C48 -23.1(5) . . . . ?
C37 P2 C43 C44 -76.2(5) . . . . ?
C31 P2 C43 C44 27.9(5) . . . . ?
Pt1 P2 C43 C44 159.3(4) . . . . ?
C48 C43 C44 C45 0.4(8) . . . . ?
P2 C43 C44 C45 178.0(4) . . . . ?
C43 C44 C45 C46 -0.2(9) . . . . ?
C44 C45 C46 C47 0.1(9) . . . . ?
C45 C46 C47 C48 -0.1(9) . . . . ?
C44 C43 C48 C47 -0.4(8) . . . . ?
P2 C43 C48 C47 -178.0(4) . . . . ?
C46 C47 C48 C43 0.2(9) . . . . ?
C2 O2 B1 O1 5.9(6) . . . . ?
C2 O2 B1 Pt1 -178.0(4) . . . . ?
C1 O1 B1 O2 12.1(6) . . . . ?
C1 O1 B1 Pt1 -164.1(4) . . . . ?
C8 O4 B2 O3 0.8(6) . . . . ?
C8 O4 B2 Pt1 -178.8(4) . . . . ?
C7 O3 B2 O4 -0.7(6) . . . . ?
C7 O3 B2 Pt1 178.9(4) . . . . ?
B3 O5 C49 C51 -147.4(4) . . . . ?
B3 O5 C49 C52 94.3(5) . . . . ?
B3 O5 C49 C50 -24.4(5) . . . . ?
B3 O6 C50 C54 -144.7(5) . . . . ?
B3 O6 C50 C53 96.7(5) . . . . ?
B3 O6 C50 C49 -21.9(5) . . . . ?
O5 C49 C50 O6 27.5(5) . . . . ?
C51 C49 C50 O6 146.3(4) . . . . ?
C52 C49 C50 O6 -87.1(5) . . . . ?
O5 C49 C50 C54 145.6(5) . . . . ?
C51 C49 C50 C54 -95.6(6) . . . . ?
C52 C49 C50 C54 31.1(7) . . . . ?
O5 C49 C50 C53 -86.6(5) . . . . ?
C51 C49 C50 C53 32.2(6) . . . . ?
C52 C49 C50 C53 158.8(4) . . . . ?
B4 O7 C55 C60 -177.4(6) . . . . ?
B4 O7 C55 C56 0.5(6) . . . . ?
B4 O8 C56 C57 180.0(6) . . . . ?
B4 O8 C56 C55 -0.9(6) . . . . ?
O7 C55 C56 C57 179.5(5) . . . . ?
C60 C55 C56 C57 -2.4(9) . . . . ?
O7 C55 C56 O8 0.2(6) . . . . ?
C60 C55 C56 O8 178.3(5) . . . . ?
O8 C56 C57 C58 -179.0(5) . . . . ?
C55 C56 C57 C58 1.9(8) . . . . ?
C56 C57 C58 C59 -1.7(9) . . . . ?
C57 C58 C59 C60 2.0(9) . . . . ?
O7 C55 C60 C59 -179.8(5) . . . . ?
C56 C55 C60 C59 2.5(8) . . . . ?
C58 C59 C60 C55 -2.3(9) . . . . ?
C67 P3 C61 C62 135.7(5) . . . . ?
C73 P3 C61 C62 24.8(5) . . . . ?
Pt2 P3 C61 C62 -102.1(5) . . . . ?
C67 P3 C61 C66 -48.9(5) . . . . ?
C73 P3 C61 C66 -159.8(4) . . . . ?
Pt2 P3 C61 C66 73.3(4) . . . . ?
C66 C61 C62 C63 -1.3(9) . . . . ?
P3 C61 C62 C63 174.2(5) . . . . ?
C61 C62 C63 C64 0.8(10) . . . . ?
C62 C63 C64 C65 0.2(10) . . . . ?
C63 C64 C65 C66 -0.7(9) . . . . ?
C64 C65 C66 C61 0.2(9) . . . . ?
C62 C61 C66 C65 0.8(8) . . . . ?
P3 C61 C66 C65 -174.7(4) . . . . ?
C73 P3 C67 C72 75.3(5) . . . . ?
C61 P3 C67 C72 -30.5(5) . . . . ?
Pt2 P3 C67 C72 -154.5(4) . . . . ?
C73 P3 C67 C68 -106.4(4) . . . . ?
C61 P3 C67 C68 147.8(4) . . . . ?
Pt2 P3 C67 C68 23.8(4) . . . . ?
C72 C67 C68 C69 -0.3(7) . . . . ?
P3 C67 C68 C69 -178.7(4) . . . . ?
C67 C68 C69 C70 1.7(8) . . . . ?
C68 C69 C70 C71 -2.4(8) . . . . ?
C69 C70 C71 C72 1.7(8) . . . . ?
C68 C67 C72 C71 -0.4(8) . . . . ?
P3 C67 C72 C71 177.9(4) . . . . ?
C70 C71 C72 C67 -0.3(8) . . . . ?
C67 P3 C73 C74 149.7(4) . . . . ?
C61 P3 C73 C74 -103.0(4) . . . . ?
Pt2 P3 C73 C74 22.4(4) . . . . ?
C67 P3 C73 C78 -34.8(5) . . . . ?
C61 P3 C73 C78 72.4(4) . . . . ?
Pt2 P3 C73 C78 -162.2(4) . . . . ?
C78 C73 C74 C75 0.2(7) . . . . ?
P3 C73 C74 C75 175.8(4) . . . . ?
C73 C74 C75 C76 -1.4(7) . . . . ?
C74 C75 C76 C77 2.3(8) . . . . ?
C75 C76 C77 C78 -2.0(8) . . . . ?
C74 C73 C78 C77 0.1(7) . . . . ?
P3 C73 C78 C77 -175.2(4) . . . . ?
C76 C77 C78 C73 0.8(8) . . . . ?
C85 P4 C79 C84 177.8(4) . . . . ?
C91 P4 C79 C84 -74.4(4) . . . . ?
Pt2 P4 C79 C84 54.1(4) . . . . ?
C85 P4 C79 C80 -0.9(5) . . . . ?
C91 P4 C79 C80 106.9(4) . . . . ?
Pt2 P4 C79 C80 -124.5(4) . . . . ?
C84 C79 C80 C81 -1.2(8) . . . . ?
P4 C79 C80 C81 177.5(4) . . . . ?
C79 C80 C81 C82 2.7(9) . . . . ?
C80 C81 C82 C83 -2.7(9) . . . . ?
C81 C82 C83 C84 1.2(8) . . . . ?
C80 C79 C84 C83 -0.3(7) . . . . ?
P4 C79 C84 C83 -178.9(4) . . . . ?
C82 C83 C84 C79 0.2(8) . . . . ?
C91 P4 C85 C90 158.0(4) . . . . ?
C79 P4 C85 C90 -95.1(4) . . . . ?
Pt2 P4 C85 C90 35.6(4) . . . . ?
C91 P4 C85 C86 -27.0(5) . . . . ?
C79 P4 C85 C86 79.9(5) . . . . ?
Pt2 P4 C85 C86 -149.4(4) . . . . ?
C90 C85 C86 C87 0.9(8) . . . . ?
P4 C85 C86 C87 -174.0(4) . . . . ?
C85 C86 C87 C88 0.0(8) . . . . ?
C86 C87 C88 C89 -0.4(9) . . . . ?
C87 C88 C89 C90 0.0(9) . . . . ?
C86 C85 C90 C89 -1.3(8) . . . . ?
P4 C85 C90 C89 173.9(4) . . . . ?
C88 C89 C90 C85 0.9(8) . . . . ?
C85 P4 C91 C92 -49.6(5) . . . . ?
C79 P4 C91 C92 -154.3(4) . . . . ?
Pt2 P4 C91 C92 71.8(4) . . . . ?
C85 P4 C91 C96 134.7(4) . . . . ?
C79 P4 C91 C96 30.0(5) . . . . ?
Pt2 P4 C91 C96 -103.9(4) . . . . ?
C96 C91 C92 C93 -1.5(8) . . . . ?
P4 C91 C92 C93 -177.5(4) . . . . ?
C91 C92 C93 C94 2.3(8) . . . . ?
C92 C93 C94 C95 -1.3(9) . . . . ?
C93 C94 C95 C96 -0.4(9) . . . . ?
C94 C95 C96 C91 1.1(9) . . . . ?
C92 C91 C96 C95 -0.2(8) . . . . ?
P4 C91 C96 C95 175.6(4) . . . . ?
C50 O6 B3 O5 7.7(6) . . . . ?
C50 O6 B3 Pt2 -176.0(4) . . . . ?
C49 O5 B3 O6 11.5(6) . . . . ?
C49 O5 B3 Pt2 -164.9(4) . . . . ?
C56 O8 B4 O7 1.2(6) . . . . ?
C56 O8 B4 Pt2 -177.7(4) . . . . ?
C55 O7 B4 O8 -1.1(6) . . . . ?
C55 O7 B4 Pt2 177.7(4) . . . . ?
C102 C97 C98 C99 1.4(11) . . . . ?
C97 C98 C99 C100 -1.8(11) . . . . ?
C98 C99 C100 C101 1.3(11) . . . . ?
C99 C100 C101 C102 -0.3(11) . . . . ?
C100 C101 C102 C97 0.0(11) . . . . ?
C98 C97 C102 C101 -0.5(11) . . . . ?
C108 C103 C104 C105 -2.1(15) . . . . ?
C103 C104 C105 C106 1.5(16) . . . . ?
C104 C105 C106 C107 1.1(14) . . . . ?
C105 C106 C107 C108 -2.9(14) . . . . ?
C106 C107 C108 C103 2.2(14) . . . . ?
C104 C103 C108 C107 0.3(12) . . . . ?

_refine_diff_density_max         1.646
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_dt4ck2
_database_code_depnum_ccdc_archive 'CCDC 1881542'
_audit_update_record             
;
2018-11-27 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H44 B2 N2 O2 P2 Pt, C4 H8 O'
_chemical_formula_sum            'C54 H52 B2 N2 O3 P2 Pt'
_chemical_formula_weight         1055.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   22.1926(3)
_cell_length_b                   10.46771(15)
_cell_length_c                   20.6740(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.8489(16)
_cell_angle_gamma                90
_cell_volume                     4620.11(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    196257
_cell_measurement_theta_min      2.775
_cell_measurement_theta_max      38.517

_exptl_crystal_description       'fragment of block'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    3.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

 Empirical correction (ABSPACK) includes:
     - Absorption correction using spherical harmonics
     - Frame scaling
;

_exptl_crystal_recrystallization_method 
;
 Vapour diffusion of n-pentane into a solution in THF at --40 deg C.
;

_exptl_special_details           
;
 The crystal was mounted at rt with perfluoroether oil on top of a MITEGEN
 mount and placed in a cold nitrogen gas stream on the diffractometer.

 The collected data cover more than a hemisphere of the reciprocal space.
 A combination of 32 sets of ω scans were used; each set at different \j,
 2θ or κ angles and each scan 0.3 deg in ω.
 Each frame was exposured for 3 s.
 Nominal crystal to detector distance 34 mm.
;



_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/far, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            456256
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         38.419
_diffrn_reflns_theta_full        35.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24974
_reflns_number_gt                21349
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000


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

_computing_data_collection       
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
 CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    
;
 SHELXT (Ver. 2018/2) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_molecular_graphics    
;
 K. Brandenburg, 2017, Diamond 4.4.1, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material  
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;




_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Methyl groups were treated as a rigid bodies and allowed to rotate about
 the E-CH3 bond but not tip.


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



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+3.1679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24974
_refine_ls_number_parameters     579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0562
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.007
_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 0.74175(2) 0.46516(2) 0.74801(2) 0.01447(1) Uani 1 1 d . . . . .
P1 P 0.67296(2) 0.56924(3) 0.79823(2) 0.01636(6) Uani 1 1 d . . . . .
P2 P 0.84307(2) 0.52229(3) 0.80991(2) 0.01545(5) Uani 1 1 d . . . . .
O1 O 0.80913(5) 0.22144(10) 0.72230(5) 0.02248(19) Uani 1 1 d . . . . .
O2 O 0.63823(5) 0.43368(11) 0.61358(5) 0.02227(19) Uani 1 1 d . . . . .
N1 N 0.79743(6) 0.35396(12) 0.63172(6) 0.0201(2) Uani 1 1 d . . . . .
N2 N 0.63682(6) 0.26170(12) 0.68169(6) 0.0208(2) Uani 1 1 d . . . . .
C1 C 0.84221(7) 0.17319(15) 0.68071(7) 0.0241(3) Uani 1 1 d . . . . .
C2 C 0.83538(7) 0.25227(15) 0.62478(7) 0.0225(2) Uani 1 1 d . . . . .
C3 C 0.86614(8) 0.22362(19) 0.57645(8) 0.0309(3) Uani 1 1 d . . . . .
H3 H 0.861830 0.276243 0.538014 0.037 Uiso 1 1 calc R U . . .
C4 C 0.90367(9) 0.1143(2) 0.58657(10) 0.0399(4) Uani 1 1 d . . . . .
H4 H 0.924680 0.091685 0.553885 0.048 Uiso 1 1 calc R U . . .
C5 C 0.91105(10) 0.0384(2) 0.64271(11) 0.0405(4) Uani 1 1 d . . . . .
H5 H 0.937746 -0.034099 0.648506 0.049 Uiso 1 1 calc R U . . .
C6 C 0.87981(9) 0.06666(19) 0.69120(9) 0.0339(4) Uani 1 1 d . . . . .
H6 H 0.884378 0.014394 0.729806 0.041 Uiso 1 1 calc R U . . .
C7 C 0.78279(9) 0.45827(16) 0.58364(8) 0.0284(3) Uani 1 1 d . . . . .
H7A H 0.821672 0.492494 0.576733 0.043 Uiso 1 1 calc R U . . .
H7B H 0.760902 0.525892 0.600966 0.043 Uiso 1 1 calc R U . . .
H7C H 0.755937 0.426818 0.540779 0.043 Uiso 1 1 calc R U . . .
C8 C 0.58856(7) 0.35592(14) 0.58393(7) 0.0217(2) Uani 1 1 d . . . . .
C9 C 0.58647(6) 0.25133(14) 0.62448(7) 0.0209(2) Uani 1 1 d . . . . .
C10 C 0.53884(7) 0.16088(17) 0.60516(8) 0.0278(3) Uani 1 1 d . . . . .
H10 H 0.537044 0.088927 0.632579 0.033 Uiso 1 1 calc R U . . .
C11 C 0.49393(8) 0.18016(19) 0.54402(9) 0.0321(3) Uani 1 1 d . . . . .
H11 H 0.460509 0.120868 0.529852 0.038 Uiso 1 1 calc R U . . .
C12 C 0.49704(8) 0.28444(18) 0.50330(8) 0.0310(3) Uani 1 1 d . . . . .
H12 H 0.465863 0.294849 0.461796 0.037 Uiso 1 1 calc R U . . .
C13 C 0.54532(7) 0.37414(16) 0.52250(8) 0.0265(3) Uani 1 1 d . . . . .
H13 H 0.548224 0.444525 0.494503 0.032 Uiso 1 1 calc R U . . .
C14 C 0.64826(8) 0.17040(16) 0.73580(8) 0.0273(3) Uani 1 1 d . . . . .
H14A H 0.686327 0.194304 0.770520 0.041 Uiso 1 1 calc R U . . .
H14B H 0.653626 0.085225 0.718490 0.041 Uiso 1 1 calc R U . . .
H14C H 0.612608 0.169536 0.755204 0.041 Uiso 1 1 calc R U . . .
C15 C 0.59175(6) 0.58875(14) 0.74767(7) 0.0208(2) Uani 1 1 d . . . . .
C16 C 0.56811(7) 0.70736(16) 0.72324(8) 0.0262(3) Uani 1 1 d . . . . .
H16 H 0.593157 0.781623 0.735914 0.031 Uiso 1 1 calc R U . . .
C17 C 0.50773(8) 0.7182(2) 0.68016(9) 0.0347(4) Uani 1 1 d . . . . .
H17 H 0.492095 0.799595 0.663297 0.042 Uiso 1 1 calc R U . . .
C18 C 0.47060(8) 0.6110(2) 0.66192(8) 0.0347(4) Uani 1 1 d . . . . .
H18 H 0.429617 0.618607 0.632418 0.042 Uiso 1 1 calc R U . . .
C19 C 0.49334(8) 0.4924(2) 0.68681(9) 0.0320(3) Uani 1 1 d . . . . .
H19 H 0.467691 0.418804 0.674773 0.038 Uiso 1 1 calc R U . . .
C20 C 0.55359(7) 0.48069(16) 0.72936(8) 0.0261(3) Uani 1 1 d . . . . .
H20 H 0.568956 0.399026 0.746103 0.031 Uiso 1 1 calc R U . . .
C21 C 0.66543(7) 0.47299(13) 0.86938(7) 0.0196(2) Uani 1 1 d . . . . .
C22 C 0.61299(8) 0.47419(16) 0.89418(8) 0.0265(3) Uani 1 1 d . . . . .
H22 H 0.578523 0.528311 0.874390 0.032 Uiso 1 1 calc R U . . .
C23 C 0.61130(9) 0.39526(18) 0.94843(9) 0.0330(4) Uani 1 1 d . . . . .
H23 H 0.575468 0.396091 0.965173 0.040 Uiso 1 1 calc R U . . .
C24 C 0.66110(9) 0.31631(18) 0.97784(8) 0.0332(4) Uani 1 1 d . . . . .
H24 H 0.659315 0.262762 1.014369 0.040 Uiso 1 1 calc R U . . .
C25 C 0.71350(9) 0.31536(16) 0.95402(8) 0.0289(3) Uani 1 1 d . . . . .
H25 H 0.748125 0.262151 0.974519 0.035 Uiso 1 1 calc R U . . .
C26 C 0.71531(7) 0.39246(14) 0.90005(7) 0.0228(2) Uani 1 1 d . . . . .
H26 H 0.751267 0.390518 0.883529 0.027 Uiso 1 1 calc R U . . .
C27 C 0.69192(6) 0.73018(13) 0.83177(7) 0.0199(2) Uani 1 1 d . . . . .
C28 C 0.67121(8) 0.77920(15) 0.88497(8) 0.0263(3) Uani 1 1 d . . . . .
H28 H 0.646585 0.727742 0.905789 0.032 Uiso 1 1 calc R U . . .
C29 C 0.68680(9) 0.90364(17) 0.90734(9) 0.0326(3) Uani 1 1 d . . . . .
H29 H 0.672876 0.936560 0.943593 0.039 Uiso 1 1 calc R U . . .
C30 C 0.72226(10) 0.97930(15) 0.87728(9) 0.0331(4) Uani 1 1 d . . . . .
H30 H 0.732482 1.064128 0.892750 0.040 Uiso 1 1 calc R U . . .
C31 C 0.74315(8) 0.93175(15) 0.82429(9) 0.0286(3) Uani 1 1 d . . . . .
H31 H 0.767596 0.983898 0.803587 0.034 Uiso 1 1 calc R U . . .
C32 C 0.72802(7) 0.80748(14) 0.80186(7) 0.0228(2) Uani 1 1 d . . . . .
H32 H 0.742387 0.774886 0.765840 0.027 Uiso 1 1 calc R U . . .
C33 C 0.89103(7) 0.54864(14) 0.75229(7) 0.0209(2) Uani 1 1 d . . . . .
C34 C 0.87829(9) 0.65411(17) 0.70933(8) 0.0302(3) Uani 1 1 d . . . . .
H34 H 0.846581 0.713146 0.712105 0.036 Uiso 1 1 calc R U . . .
C35 C 0.91216(11) 0.6727(2) 0.66234(9) 0.0424(5) Uani 1 1 d . . . . .
H35 H 0.904352 0.745802 0.634046 0.051 Uiso 1 1 calc R U . . .
C36 C 0.95700(10) 0.5851(3) 0.65685(10) 0.0479(6) Uani 1 1 d . . . . .
H36 H 0.980591 0.598954 0.625443 0.058 Uiso 1 1 calc R U . . .
C37 C 0.96758(9) 0.4777(2) 0.69678(10) 0.0433(5) Uani 1 1 d . . . . .
H37 H 0.997241 0.416007 0.691473 0.052 Uiso 1 1 calc R U . . .
C38 C 0.93510(8) 0.45896(18) 0.74492(8) 0.0292(3) Uani 1 1 d . . . . .
H38 H 0.942979 0.385138 0.772690 0.035 Uiso 1 1 calc R U . . .
C39 C 0.88456(6) 0.39660(13) 0.86593(6) 0.0174(2) Uani 1 1 d . . . . .
C40 C 0.85583(6) 0.27915(13) 0.86834(7) 0.0188(2) Uani 1 1 d . . . . .
H40 H 0.814832 0.263983 0.840200 0.023 Uiso 1 1 calc R U . . .
C41 C 0.88680(7) 0.18387(14) 0.91171(7) 0.0223(2) Uani 1 1 d . . . . .
H41 H 0.866848 0.104094 0.913286 0.027 Uiso 1 1 calc R U . . .
C42 C 0.94682(7) 0.20523(15) 0.95269(8) 0.0255(3) Uani 1 1 d . . . . .
H42 H 0.967889 0.140104 0.982334 0.031 Uiso 1 1 calc R U . . .
C43 C 0.97622(7) 0.32215(15) 0.95038(8) 0.0257(3) Uani 1 1 d . . . . .
H43 H 1.017497 0.336421 0.978051 0.031 Uiso 1 1 calc R U . . .
C44 C 0.94512(7) 0.41758(14) 0.90764(7) 0.0219(2) Uani 1 1 d . . . . .
H44 H 0.964964 0.497673 0.906616 0.026 Uiso 1 1 calc R U . . .
C45 C 0.86197(6) 0.65766(12) 0.86856(7) 0.0174(2) Uani 1 1 d . . . . .
C46 C 0.83312(6) 0.66082(13) 0.92095(7) 0.0198(2) Uani 1 1 d . . . . .
H46 H 0.804796 0.594795 0.924416 0.024 Uiso 1 1 calc R U . . .
C47 C 0.84530(7) 0.75885(14) 0.96781(7) 0.0218(2) Uani 1 1 d . . . . .
H47 H 0.825354 0.759864 1.003039 0.026 Uiso 1 1 calc R U . . .
C48 C 0.88668(7) 0.85547(14) 0.96313(7) 0.0231(3) Uani 1 1 d . . . . .
H48 H 0.894997 0.923097 0.994983 0.028 Uiso 1 1 calc R U . . .
C49 C 0.91588(7) 0.85296(14) 0.91172(8) 0.0244(3) Uani 1 1 d . . . . .
H49 H 0.944187 0.919163 0.908467 0.029 Uiso 1 1 calc R U . . .
C50 C 0.90401(7) 0.75425(14) 0.86494(7) 0.0218(2) Uani 1 1 d . . . . .
H50 H 0.924700 0.752740 0.830337 0.026 Uiso 1 1 calc R U . . .
B1 B 0.78290(7) 0.34004(15) 0.69496(7) 0.0180(2) Uani 1 1 d . . . . .
B2 B 0.66909(7) 0.37883(15) 0.67734(8) 0.0195(2) Uani 1 1 d . . . . .
O3 O 0.74384(8) 0.77514(15) 0.57952(10) 0.0511(4) Uani 1 1 d . . . . .
C51 C 0.68571(12) 0.7494(2) 0.59364(15) 0.0528(6) Uani 1 1 d . . . . .
H51A H 0.691880 0.686695 0.630745 0.063 Uiso 1 1 calc R U . . .
H51B H 0.655534 0.713111 0.553406 0.063 Uiso 1 1 calc R U . . .
C52 C 0.66073(9) 0.8735(2) 0.61345(11) 0.0381(4) Uani 1 1 d . . . . .
H52A H 0.650660 0.865064 0.657041 0.046 Uiso 1 1 calc R U . . .
H52B H 0.622738 0.901431 0.578763 0.046 Uiso 1 1 calc R U . . .
C53 C 0.71427(10) 0.96611(19) 0.61871(10) 0.0366(4) Uani 1 1 d . . . . .
H53A H 0.742450 0.968925 0.664975 0.044 Uiso 1 1 calc R U . . .
H53B H 0.698733 1.053317 0.604881 0.044 Uiso 1 1 calc R U . . .
C54 C 0.74682(10) 0.90860(19) 0.56984(10) 0.0380(4) Uani 1 1 d . . . . .
H54A H 0.724899 0.932314 0.522961 0.046 Uiso 1 1 calc R U . . .
H54B H 0.790841 0.937839 0.580084 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 B2 2.0651(16) . ?
Pt1 B1 2.0733(14) . ?
Pt1 P1 2.3369(3) . ?
Pt1 P2 2.3409(3) . ?
P1 C27 1.8266(14) . ?
P1 C21 1.8279(14) . ?
P1 C15 1.8313(14) . ?
P2 C33 1.8223(14) . ?
P2 C39 1.8270(13) . ?
P2 C45 1.8374(14) . ?
O1 C1 1.3704(17) . ?
O1 B1 1.4213(19) . ?
O2 C8 1.3727(18) . ?
O2 B2 1.4293(19) . ?
N1 C2 1.3889(18) . ?
N1 B1 1.4370(18) . ?
N1 C7 1.452(2) . ?
N2 C9 1.3919(18) . ?
N2 B2 1.435(2) . ?
N2 C14 1.4401(19) . ?
C1 C6 1.374(2) . ?
C1 C2 1.396(2) . ?
C2 C3 1.388(2) . ?
C3 C4 1.397(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.397(3) . ?
C8 C13 1.380(2) . ?
C8 C9 1.387(2) . ?
C9 C10 1.394(2) . ?
C10 C11 1.394(2) . ?
C11 C12 1.392(3) . ?
C12 C13 1.398(2) . ?
C15 C16 1.388(2) . ?
C15 C20 1.402(2) . ?
C16 C17 1.396(2) . ?
C17 C18 1.382(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.391(2) . ?
C21 C22 1.394(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.402(2) . ?
C23 C24 1.381(3) . ?
C24 C25 1.381(3) . ?
C25 C26 1.387(2) . ?
C27 C32 1.396(2) . ?
C27 C28 1.400(2) . ?
C28 C29 1.394(2) . ?
C29 C30 1.378(3) . ?
C30 C31 1.393(3) . ?
C31 C32 1.391(2) . ?
C33 C38 1.394(2) . ?
C33 C34 1.397(2) . ?
C34 C35 1.395(2) . ?
C35 C36 1.380(4) . ?
C36 C37 1.376(4) . ?
C37 C38 1.393(2) . ?
C39 C40 1.3921(19) . ?
C39 C44 1.4018(19) . ?
C40 C41 1.3908(19) . ?
C41 C42 1.387(2) . ?
C42 C43 1.394(2) . ?
C43 C44 1.386(2) . ?
C45 C50 1.3914(19) . ?
C45 C46 1.4012(19) . ?
C46 C47 1.386(2) . ?
C47 C48 1.387(2) . ?
C48 C49 1.388(2) . ?
C49 C50 1.390(2) . ?
O3 C54 1.415(3) . ?
O3 C51 1.424(3) . ?
C51 C52 1.513(3) . ?
C52 C53 1.514(3) . ?
C53 C54 1.518(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
B2 Pt1 B1 73.80(6) . . ?
B2 Pt1 P1 92.27(4) . . ?
B1 Pt1 P1 164.80(4) . . ?
B2 Pt1 P2 161.17(4) . . ?
B1 Pt1 P2 87.39(4) . . ?
P1 Pt1 P2 106.525(12) . . ?
C27 P1 C21 105.37(6) . . ?
C27 P1 C15 101.68(7) . . ?
C21 P1 C15 103.22(7) . . ?
C27 P1 Pt1 119.21(5) . . ?
C21 P1 Pt1 108.36(5) . . ?
C15 P1 Pt1 117.32(4) . . ?
C33 P2 C39 103.89(6) . . ?
C33 P2 C45 104.23(6) . . ?
C39 P2 C45 98.77(6) . . ?
C33 P2 Pt1 109.06(5) . . ?
C39 P2 Pt1 113.90(4) . . ?
C45 P2 Pt1 124.75(4) . . ?
C1 O1 B1 107.69(11) . . ?
C8 O2 B2 107.32(11) . . ?
C2 N1 B1 108.02(12) . . ?
C2 N1 C7 122.28(12) . . ?
B1 N1 C7 129.43(12) . . ?
C9 N2 B2 108.17(12) . . ?
C9 N2 C14 122.59(13) . . ?
B2 N2 C14 129.09(13) . . ?
O1 C1 C6 127.32(15) . . ?
O1 C1 C2 110.21(12) . . ?
C6 C1 C2 122.40(14) . . ?
C3 C2 N1 132.16(15) . . ?
C3 C2 C1 120.30(14) . . ?
N1 C2 C1 107.50(12) . . ?
C2 C3 C4 117.35(17) . . ?
C5 C4 C3 121.81(16) . . ?
C4 C5 C6 120.90(17) . . ?
C1 C6 C5 117.22(18) . . ?
O2 C8 C13 126.93(14) . . ?
O2 C8 C9 110.70(12) . . ?
C13 C8 C9 122.38(14) . . ?
C8 C9 N2 107.48(12) . . ?
C8 C9 C10 120.72(14) . . ?
N2 C9 C10 131.80(14) . . ?
C9 C10 C11 117.38(16) . . ?
C12 C11 C10 121.38(15) . . ?
C11 C12 C13 121.04(15) . . ?
C8 C13 C12 117.06(15) . . ?
C16 C15 C20 118.88(14) . . ?
C16 C15 P1 121.51(12) . . ?
C20 C15 P1 119.47(11) . . ?
C15 C16 C17 120.40(17) . . ?
C18 C17 C16 120.34(17) . . ?
C17 C18 C19 119.76(15) . . ?
C18 C19 C20 120.27(17) . . ?
C19 C20 C15 120.34(16) . . ?
C22 C21 C26 118.42(13) . . ?
C22 C21 P1 124.06(12) . . ?
C26 C21 P1 117.52(10) . . ?
C21 C22 C23 119.76(16) . . ?
C24 C23 C22 120.79(15) . . ?
C23 C24 C25 119.86(15) . . ?
C24 C25 C26 119.67(16) . . ?
C25 C26 C21 121.49(14) . . ?
C32 C27 C28 119.12(14) . . ?
C32 C27 P1 117.83(11) . . ?
C28 C27 P1 123.04(12) . . ?
C29 C28 C27 119.88(16) . . ?
C30 C29 C28 120.53(16) . . ?
C29 C30 C31 120.19(15) . . ?
C32 C31 C30 119.64(16) . . ?
C31 C32 C27 120.65(15) . . ?
C38 C33 C34 119.28(14) . . ?
C38 C33 P2 121.48(12) . . ?
C34 C33 P2 118.85(12) . . ?
C35 C34 C33 119.95(18) . . ?
C36 C35 C34 120.15(19) . . ?
C37 C36 C35 120.12(17) . . ?
C36 C37 C38 120.47(19) . . ?
C37 C38 C33 119.90(18) . . ?
C40 C39 C44 119.20(12) . . ?
C40 C39 P2 120.15(10) . . ?
C44 C39 P2 120.64(11) . . ?
C41 C40 C39 120.39(13) . . ?
C42 C41 C40 120.07(14) . . ?
C41 C42 C43 120.05(14) . . ?
C44 C43 C42 119.88(14) . . ?
C43 C44 C39 120.40(14) . . ?
C50 C45 C46 118.62(12) . . ?
C50 C45 P2 124.10(10) . . ?
C46 C45 P2 117.26(10) . . ?
C47 C46 C45 120.98(13) . . ?
C46 C47 C48 119.83(13) . . ?
C47 C48 C49 119.74(13) . . ?
C48 C49 C50 120.48(14) . . ?
C49 C50 C45 120.34(13) . . ?
O1 B1 N1 106.32(11) . . ?
O1 B1 Pt1 122.22(10) . . ?
N1 B1 Pt1 131.14(11) . . ?
O2 B2 N2 106.23(12) . . ?
O2 B2 Pt1 124.16(10) . . ?
N2 B2 Pt1 129.50(11) . . ?
C54 O3 C51 107.21(17) . . ?
O3 C51 C52 108.18(18) . . ?
C51 C52 C53 103.36(17) . . ?
C52 C53 C54 101.84(16) . . ?
O3 C54 C53 104.38(16) . . ?

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
B1 O1 C1 C6 173.40(17) . . . . ?
B1 O1 C1 C2 -3.64(17) . . . . ?
B1 N1 C2 C3 -174.85(17) . . . . ?
C7 N1 C2 C3 -0.3(3) . . . . ?
B1 N1 C2 C1 2.63(16) . . . . ?
C7 N1 C2 C1 177.18(14) . . . . ?
O1 C1 C2 C3 178.46(14) . . . . ?
C6 C1 C2 C3 1.2(3) . . . . ?
O1 C1 C2 N1 0.62(17) . . . . ?
C6 C1 C2 N1 -176.60(16) . . . . ?
N1 C2 C3 C4 176.93(17) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
O1 C1 C6 C5 -177.52(17) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
B2 O2 C8 C13 178.59(15) . . . . ?
B2 O2 C8 C9 -1.53(16) . . . . ?
O2 C8 C9 N2 -0.61(16) . . . . ?
C13 C8 C9 N2 179.28(14) . . . . ?
O2 C8 C9 C10 178.40(13) . . . . ?
C13 C8 C9 C10 -1.7(2) . . . . ?
B2 N2 C9 C8 2.50(15) . . . . ?
C14 N2 C9 C8 178.44(13) . . . . ?
B2 N2 C9 C10 -176.36(16) . . . . ?
C14 N2 C9 C10 -0.4(2) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
N2 C9 C10 C11 178.69(16) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
O2 C8 C13 C12 -177.75(14) . . . . ?
C9 C8 C13 C12 2.4(2) . . . . ?
C11 C12 C13 C8 -1.4(2) . . . . ?
C27 P1 C15 C16 23.15(13) . . . . ?
C21 P1 C15 C16 132.21(12) . . . . ?
Pt1 P1 C15 C16 -108.74(12) . . . . ?
C27 P1 C15 C20 -161.11(12) . . . . ?
C21 P1 C15 C20 -52.05(13) . . . . ?
Pt1 P1 C15 C20 67.00(13) . . . . ?
C20 C15 C16 C17 -1.2(2) . . . . ?
P1 C15 C16 C17 174.58(12) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C19 C20 C15 0.3(2) . . . . ?
C16 C15 C20 C19 0.7(2) . . . . ?
P1 C15 C20 C19 -175.13(12) . . . . ?
C27 P1 C21 C22 77.90(14) . . . . ?
C15 P1 C21 C22 -28.38(14) . . . . ?
Pt1 P1 C21 C22 -153.46(12) . . . . ?
C27 P1 C21 C26 -102.82(12) . . . . ?
C15 P1 C21 C26 150.90(11) . . . . ?
Pt1 P1 C21 C26 25.82(12) . . . . ?
C26 C21 C22 C23 -0.3(2) . . . . ?
P1 C21 C22 C23 179.00(12) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C21 0.8(2) . . . . ?
C22 C21 C26 C25 -0.2(2) . . . . ?
P1 C21 C26 C25 -179.54(12) . . . . ?
C21 P1 C27 C32 150.44(11) . . . . ?
C15 P1 C27 C32 -102.16(12) . . . . ?
Pt1 P1 C27 C32 28.57(13) . . . . ?
C21 P1 C27 C28 -30.49(14) . . . . ?
C15 P1 C27 C28 76.91(13) . . . . ?
Pt1 P1 C27 C28 -152.36(11) . . . . ?
C32 C27 C28 C29 -0.1(2) . . . . ?
P1 C27 C28 C29 -179.11(13) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C30 C31 C32 C27 0.2(2) . . . . ?
C28 C27 C32 C31 -0.2(2) . . . . ?
P1 C27 C32 C31 178.88(12) . . . . ?
C39 P2 C33 C38 17.76(14) . . . . ?
C45 P2 C33 C38 120.75(13) . . . . ?
Pt1 P2 C33 C38 -104.04(13) . . . . ?
C39 P2 C33 C34 -169.49(12) . . . . ?
C45 P2 C33 C34 -66.51(14) . . . . ?
Pt1 P2 C33 C34 68.70(13) . . . . ?
C38 C33 C34 C35 -3.7(3) . . . . ?
P2 C33 C34 C35 -176.65(14) . . . . ?
C33 C34 C35 C36 1.9(3) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C35 C36 C37 C38 -2.6(3) . . . . ?
C36 C37 C38 C33 0.7(3) . . . . ?
C34 C33 C38 C37 2.4(3) . . . . ?
P2 C33 C38 C37 175.16(15) . . . . ?
C33 P2 C39 C40 -117.80(11) . . . . ?
C45 P2 C39 C40 135.08(11) . . . . ?
Pt1 P2 C39 C40 0.72(12) . . . . ?
C33 P2 C39 C44 63.17(12) . . . . ?
C45 P2 C39 C44 -43.94(12) . . . . ?
Pt1 P2 C39 C44 -178.30(10) . . . . ?
C44 C39 C40 C41 0.1(2) . . . . ?
P2 C39 C40 C41 -178.92(11) . . . . ?
C39 C40 C41 C42 -0.3(2) . . . . ?
C40 C41 C42 C43 -0.1(2) . . . . ?
C41 C42 C43 C44 0.7(2) . . . . ?
C42 C43 C44 C39 -1.0(2) . . . . ?
C40 C39 C44 C43 0.5(2) . . . . ?
P2 C39 C44 C43 179.56(12) . . . . ?
C33 P2 C45 C50 0.41(14) . . . . ?
C39 P2 C45 C50 107.25(12) . . . . ?
Pt1 P2 C45 C50 -125.46(11) . . . . ?
C33 P2 C45 C46 -177.89(11) . . . . ?
C39 P2 C45 C46 -71.06(11) . . . . ?
Pt1 P2 C45 C46 56.24(12) . . . . ?
C50 C45 C46 C47 0.9(2) . . . . ?
P2 C45 C46 C47 179.33(11) . . . . ?
C45 C46 C47 C48 -0.1(2) . . . . ?
C46 C47 C48 C49 -0.3(2) . . . . ?
C47 C48 C49 C50 -0.1(2) . . . . ?
C48 C49 C50 C45 0.9(2) . . . . ?
C46 C45 C50 C49 -1.3(2) . . . . ?
P2 C45 C50 C49 -179.61(11) . . . . ?
C1 O1 B1 N1 5.11(15) . . . . ?
C1 O1 B1 Pt1 -169.09(10) . . . . ?
C2 N1 B1 O1 -4.77(15) . . . . ?
C7 N1 B1 O1 -178.81(14) . . . . ?
C2 N1 B1 Pt1 168.72(11) . . . . ?
C7 N1 B1 Pt1 -5.3(2) . . . . ?
C8 O2 B2 N2 2.98(15) . . . . ?
C8 O2 B2 Pt1 -173.53(10) . . . . ?
C9 N2 B2 O2 -3.39(15) . . . . ?
C14 N2 B2 O2 -178.98(14) . . . . ?
C9 N2 B2 Pt1 172.87(11) . . . . ?
C14 N2 B2 Pt1 -2.7(2) . . . . ?
C54 O3 C51 C52 -17.1(3) . . . . ?
O3 C51 C52 C53 -7.8(3) . . . . ?
C51 C52 C53 C54 27.5(2) . . . . ?
C51 O3 C54 C53 35.1(2) . . . . ?
C52 C53 C54 O3 -38.8(2) . . . . ?

_refine_diff_density_max         1.860
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.098

