# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_WM02119
_database_code_depnum_ccdc_archive 'CCDC 1967994'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_WM02119             
;
PROBLEM: Check Calcd Resid. Dens.  0.88A   From Pt1             6.21 eA-3  
RESPONSE: There are some signs of minor non-merohedral twinning but all 
          attepmts at taking this into consideration have failed.  
          Whole-molecule disorder may be another option, but no suitable 
          model could be established.
;
_vrf_PLAT973_WM02119             
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       1.84 eA-3  
RESPONSE: There are some signs of minor non-merohedral twinning but all 
          attepmts at taking this into consideration have failed.  
          Whole-molecule disorder may be another option, but no suitable 
          model could be established.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H84 O4 P2 Pt'
_chemical_formula_weight         1270.42

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      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                   9.7763(8)
_cell_length_b                   10.5375(9)
_cell_length_c                   15.1911(13)
_cell_angle_alpha                90.931(3)
_cell_angle_beta                 90.634(3)
_cell_angle_gamma                93.521(3)
_cell_volume                     1561.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9169
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      30.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    2.346
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4809
_exptl_absorpt_correction_T_max  0.6044
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            103921
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9515
_reflns_number_gt                8986
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Highest residual density maximum is 0.9 Angstroms from the platinum and 
 much higher than the next maxima.  
 There are some signs of minor non-merohedral twinning but all attepmts 
 at taking this into consideration have failed.  Whole-molecule disorder
 may be another option, but no suitable model could be established.
 

 'Bruker D8 three-circle diffractometer, Bruker Photon 100 CMOS detector' 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+6.0586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9515
_refine_ls_number_parameters     386
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.000000 0.500000 0.000000 0.02205(9) Uani 1 2 d DS . P . .
P1 P -0.05161(12) 0.65245(11) 0.10209(7) 0.0237(2) Uani 1 1 d D . . . .
C31 C -0.2361(5) 0.6669(5) 0.1129(3) 0.0307(10) Uani 1 1 d D . . . .
H31A H -0.272660 0.688244 0.054313 0.037 Uiso 1 1 calc R U . . .
H31B H -0.277652 0.581964 0.127689 0.037 Uiso 1 1 calc R U . . .
C32 C -0.2871(5) 0.7623(5) 0.1794(3) 0.0308(10) Uani 1 1 d D . . . .
H32A H -0.249689 0.848933 0.165246 0.037 Uiso 1 1 calc R U . . .
H32B H -0.254483 0.741951 0.239190 0.037 Uiso 1 1 calc R U . . .
C33 C -0.4435(5) 0.7583(5) 0.1775(3) 0.0300(10) Uani 1 1 d D . . . .
H33A H -0.475176 0.776126 0.117083 0.036 Uiso 1 1 calc R U . . .
H33B H -0.479895 0.671632 0.192389 0.036 Uiso 1 1 calc R U . . .
C34 C -0.5009(6) 0.8528(5) 0.2407(4) 0.0338(11) Uani 1 1 d D . . . .
H34A H -0.601193 0.846141 0.236828 0.051 Uiso 1 1 calc R U . . .
H34B H -0.471697 0.834463 0.300904 0.051 Uiso 1 1 calc R U . . .
H34C H -0.466977 0.938997 0.225569 0.051 Uiso 1 1 calc R U . . .
C35 C 0.0119(5) 0.6319(5) 0.2142(3) 0.0274(9) Uani 1 1 d D . . . .
H35A H 0.112726 0.627260 0.212690 0.033 Uiso 1 1 calc R U . . .
H35B H -0.007952 0.707673 0.250094 0.033 Uiso 1 1 calc R U . . .
C36 C -0.0504(5) 0.5131(5) 0.2590(3) 0.0261(9) Uani 1 1 d D . . . .
H36A H -0.151075 0.517691 0.261506 0.031 Uiso 1 1 calc R U . . .
H36B H -0.030901 0.436884 0.223380 0.031 Uiso 1 1 calc R U . . .
C37 C 0.0064(6) 0.4994(5) 0.3519(3) 0.0320(10) Uani 1 1 d D . . . .
H37A H 0.107443 0.497999 0.348862 0.038 Uiso 1 1 calc R U . . .
H37B H -0.014752 0.575430 0.387161 0.038 Uiso 1 1 calc R U . . .
C38 C -0.0477(7) 0.3833(5) 0.3988(4) 0.0403(13) Uani 1 1 d D . . . .
H38A H -0.006072 0.382047 0.457718 0.060 Uiso 1 1 calc R U . . .
H38B H -0.147429 0.384758 0.403840 0.060 Uiso 1 1 calc R U . . .
H38C H -0.024994 0.307175 0.365466 0.060 Uiso 1 1 calc R U . . .
C39 C 0.0181(6) 0.8091(5) 0.0698(4) 0.0354(11) Uani 1 1 d D U . . .
C39A H -0.017720 0.826462 0.010262 0.042 Uiso 0.552(16) 1 calc R U P A 1
C39B H -0.016927 0.873224 0.110710 0.042 Uiso 0.552(16) 1 calc R U P A 1
C39C H -0.029973 0.835260 0.015970 0.042 Uiso 0.448(16) 1 calc R U P A 2
C39D H 0.002158 0.871853 0.117189 0.042 Uiso 0.448(16) 1 calc R U P A 2
C40 C 0.1732(9) 0.8276(17) 0.0684(12) 0.041(3) Uani 0.552(16) 1 d D U P A 1
H40A H 0.210436 0.743655 0.057113 0.050 Uiso 0.552(16) 1 calc R U P A 1
H40B H 0.205139 0.856535 0.127906 0.050 Uiso 0.552(16) 1 calc R U P A 1
C41 C 0.2358(16) 0.9210(15) 0.0016(9) 0.053(3) Uani 0.552(16) 1 d D U P A 1
H41A H 0.244889 0.873977 -0.054804 0.063 Uiso 0.552(16) 1 calc R U P A 1
H41B H 0.169378 0.986602 -0.008662 0.063 Uiso 0.552(16) 1 calc R U P A 1
C42 C 0.3637(12) 0.9841(11) 0.0219(8) 0.045(3) Uani 0.552(16) 1 d D U P A 1
H42A H 0.391055 1.040404 -0.026396 0.068 Uiso 0.552(16) 1 calc R U P A 1
H42B H 0.356641 1.034435 0.076255 0.068 Uiso 0.552(16) 1 calc R U P A 1
H42C H 0.432512 0.921272 0.029893 0.068 Uiso 0.552(16) 1 calc R U P A 1
C40A C 0.1708(10) 0.808(2) 0.0524(16) 0.041(4) Uani 0.448(16) 1 d D U P A 2
H40C H 0.190194 0.750897 0.002274 0.049 Uiso 0.448(16) 1 calc R U P A 2
H40D H 0.222492 0.783212 0.105102 0.049 Uiso 0.448(16) 1 calc R U P A 2
C41A C 0.2048(16) 0.9597(13) 0.0284(10) 0.034(2) Uani 0.448(16) 1 d D U P A 2
H41C H 0.228476 0.955146 -0.034714 0.041 Uiso 0.448(16) 1 calc R U P A 2
H41D H 0.113018 0.994342 0.029526 0.041 Uiso 0.448(16) 1 calc R U P A 2
C42A C 0.2708(16) 1.0393(13) 0.0525(9) 0.041(3) Uani 0.448(16) 1 d D U P A 2
H42D H 0.256247 1.114031 0.016789 0.061 Uiso 0.448(16) 1 calc R U P A 2
H42E H 0.249059 1.057991 0.114025 0.061 Uiso 0.448(16) 1 calc R U P A 2
H42F H 0.366732 1.018044 0.048553 0.061 Uiso 0.448(16) 1 calc R U P A 2
O1 O 0.6985(4) -0.0001(4) 0.4242(3) 0.0325(8) Uani 1 1 d . . . . .
O2 O 0.8095(4) -0.1619(4) 0.4798(2) 0.0290(7) Uani 1 1 d . . . . .
C1 C 0.1593(5) 0.4489(4) 0.0719(3) 0.0233(8) Uani 1 1 d . . . . .
C2 C 0.2591(5) 0.4132(5) 0.1101(3) 0.0265(9) Uani 1 1 d . . . . .
C3 C 0.3776(4) 0.3592(4) 0.1473(3) 0.0216(8) Uani 1 1 d . . . . .
C4 C 0.5056(5) 0.3755(5) 0.1076(3) 0.0292(10) Uani 1 1 d . . . . .
H4 H 0.515324 0.427633 0.057318 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3669(5) 0.2844(4) 0.2227(3) 0.0238(8) Uani 1 1 d . . . . .
H5 H 0.281878 0.274353 0.252237 0.029 Uiso 1 1 calc R U . . .
C6 C 0.6188(5) 0.3169(5) 0.1400(3) 0.0287(9) Uani 1 1 d . . . . .
H6 H 0.705099 0.330267 0.112380 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4799(5) 0.2247(4) 0.2546(3) 0.0242(8) Uani 1 1 d . . . . .
H7 H 0.470815 0.173751 0.305481 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6060(4) 0.2383(4) 0.2132(3) 0.0214(8) Uani 1 1 d . . . . .
C9 C 0.7202(5) 0.1723(4) 0.2448(3) 0.0238(8) Uani 1 1 d . . . . .
C10 C 0.8087(5) 0.1114(4) 0.2749(3) 0.0231(8) Uani 1 1 d . . . . .
C11 C 0.9260(4) 0.0472(4) 0.3037(3) 0.0210(8) Uani 1 1 d . . . . .
C12 C 1.0475(5) 0.0674(5) 0.2568(3) 0.0267(9) Uani 1 1 d . . . . .
H12 H 1.049386 0.122671 0.208042 0.032 Uiso 1 1 calc R U . . .
C13 C 1.1650(5) 0.0085(5) 0.2800(4) 0.0276(9) Uani 1 1 d . . . . .
H13 H 1.246435 0.023548 0.247280 0.033 Uiso 1 1 calc R U . . .
C14 C 1.1639(5) -0.0724(4) 0.3510(3) 0.0275(9) Uani 1 1 d . . . . .
H14 H 1.244785 -0.112148 0.367452 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0438(5) -0.0954(4) 0.3983(3) 0.0235(8) Uani 1 1 d . . . . .
H15 H 1.042973 -0.151628 0.446547 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9249(4) -0.0367(4) 0.3753(3) 0.0208(8) Uani 1 1 d . . . . .
C17 C 0.7976(5) -0.0615(4) 0.4276(3) 0.0234(8) Uani 1 1 d . . . . .
C18 C 0.6877(6) -0.1992(6) 0.5294(3) 0.0332(10) Uani 1 1 d . . . . .
H18A H 0.642628 -0.122141 0.548942 0.040 Uiso 1 1 calc R U . . .
H18B H 0.714566 -0.245355 0.582521 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5890(5) -0.2823(5) 0.4751(3) 0.0276(9) Uani 1 1 d . . . . .
C20 C 0.6352(6) -0.3780(5) 0.4207(4) 0.0346(11) Uani 1 1 d . . . . .
H20 H 0.730498 -0.390525 0.418342 0.042 Uiso 1 1 calc R U . . .
C21 C 0.5444(6) -0.4550(5) 0.3702(4) 0.0384(12) Uani 1 1 d . . . . .
H21 H 0.577655 -0.519086 0.332849 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4050(6) -0.4387(5) 0.3740(5) 0.0388(12) Uani 1 1 d . . . . .
H22 H 0.342549 -0.490706 0.338757 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3570(6) -0.3455(5) 0.4300(4) 0.0365(12) Uani 1 1 d . . . . .
H23 H 0.261303 -0.336241 0.434353 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4478(5) -0.2666(5) 0.4792(4) 0.0312(10) Uani 1 1 d . . . . .
H24 H 0.414521 -0.201674 0.515766 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.998(4) . ?
Pt1 C1 1.998(4) 2_565 ?
Pt1 P1 2.2970(11) . ?
Pt1 P1 2.2970(11) 2_565 ?
P1 C39 1.823(5) . ?
P1 C35 1.827(4) . ?
P1 C31 1.828(5) . ?
C31 C32 1.524(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.528(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.509(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.531(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.523(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.497(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.518(9) . ?
C39 C40A 1.519(11) . ?
C39 C39A 0.9900 . ?
C39 C39B 0.9900 . ?
C39 C39C 0.9900 . ?
C39 C39D 0.9900 . ?
C40 C41 1.532(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.408(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C40A C41A 1.66(3) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42A 1.08(2) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
O1 C17 1.199(6) . ?
O2 C17 1.341(6) . ?
O2 C18 1.454(6) . ?
C1 C2 1.212(6) . ?
C2 C3 1.436(6) . ?
C3 C4 1.398(7) . ?
C3 C5 1.402(6) . ?
C4 C6 1.389(6) . ?
C4 H4 0.9500 . ?
C5 C7 1.390(6) . ?
C5 H5 0.9500 . ?
C6 C8 1.400(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.433(6) . ?
C9 C10 1.199(6) . ?
C10 C11 1.435(6) . ?
C11 C12 1.398(7) . ?
C11 C16 1.413(6) . ?
C12 C13 1.384(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.495(6) . ?
C18 C19 1.495(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.393(7) . ?
C19 C24 1.402(7) . ?
C20 C21 1.382(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 180.0 . 2_565 ?
C1 Pt1 P1 92.03(13) . . ?
C1 Pt1 P1 87.97(13) 2_565 . ?
C1 Pt1 P1 87.97(13) . 2_565 ?
C1 Pt1 P1 92.03(13) 2_565 2_565 ?
P1 Pt1 P1 180.0 . 2_565 ?
C39 P1 C35 105.3(2) . . ?
C39 P1 C31 105.6(3) . . ?
C35 P1 C31 105.2(2) . . ?
C39 P1 Pt1 110.80(18) . . ?
C35 P1 Pt1 116.48(16) . . ?
C31 P1 Pt1 112.62(16) . . ?
C32 C31 P1 119.0(3) . . ?
C32 C31 H31A 107.6 . . ?
P1 C31 H31A 107.6 . . ?
C32 C31 H31B 107.6 . . ?
P1 C31 H31B 107.6 . . ?
H31A C31 H31B 107.0 . . ?
C31 C32 C33 110.2(4) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 112.9(4) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P1 113.9(3) . . ?
C36 C35 H35A 108.8 . . ?
P1 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
P1 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 112.0(4) . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 114.8(4) . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P1 116.0(7) . . ?
C40A C39 P1 111.1(9) . . ?
C40 C39 C39A 108.3 . . ?
P1 C39 C39A 108.3 . . ?
C40 C39 C39B 108.3 . . ?
P1 C39 C39B 108.3 . . ?
C39A C39 C39B 107.4 . . ?
C40A C39 C39C 109.4 . . ?
P1 C39 C39C 109.4 . . ?
C40A C39 C39D 109.4 . . ?
P1 C39 C39D 109.4 . . ?
C39C C39 C39D 108.0 . . ?
C39 C40 C41 117.2(13) . . ?
C39 C40 H40A 108.0 . . ?
C41 C40 H40A 108.0 . . ?
C39 C40 H40B 108.0 . . ?
C41 C40 H40B 108.0 . . ?
H40A C40 H40B 107.2 . . ?
C42 C41 C40 118.3(11) . . ?
C42 C41 H41A 107.7 . . ?
C40 C41 H41A 107.7 . . ?
C42 C41 H41B 107.7 . . ?
C40 C41 H41B 107.7 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40A C41A 100.1(12) . . ?
C39 C40A H40C 111.7 . . ?
C41A C40A H40C 111.7 . . ?
C39 C40A H40D 111.7 . . ?
C41A C40A H40D 111.7 . . ?
H40C C40A H40D 109.5 . . ?
C42A C41A C40A 138.2(16) . . ?
C42A C41A H41C 102.6 . . ?
C40A C41A H41C 102.6 . . ?
C42A C41A H41D 102.6 . . ?
C40A C41A H41D 102.6 . . ?
H41C C41A H41D 104.9 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C17 O2 C18 115.1(4) . . ?
C2 C1 Pt1 175.2(4) . . ?
C1 C2 C3 173.1(5) . . ?
C4 C3 C5 118.1(4) . . ?
C4 C3 C2 121.0(4) . . ?
C5 C3 C2 120.9(4) . . ?
C6 C4 C3 121.3(4) . . ?
C6 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C7 C5 C3 120.5(4) . . ?
C7 C5 H5 119.8 . . ?
C3 C5 H5 119.8 . . ?
C4 C6 C8 120.2(4) . . ?
C4 C6 H6 119.9 . . ?
C8 C6 H6 119.9 . . ?
C5 C7 C8 121.1(4) . . ?
C5 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C6 118.7(4) . . ?
C7 C8 C9 120.5(4) . . ?
C6 C8 C9 120.8(4) . . ?
C10 C9 C8 174.9(5) . . ?
C9 C10 C11 172.8(5) . . ?
C12 C11 C16 118.4(4) . . ?
C12 C11 C10 117.8(4) . . ?
C16 C11 C10 123.8(4) . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.6(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.8(4) . . ?
C15 C16 C17 119.7(4) . . ?
C11 C16 C17 120.5(4) . . ?
O1 C17 O2 124.3(4) . . ?
O1 C17 C16 125.0(4) . . ?
O2 C17 C16 110.7(4) . . ?
O2 C18 C19 111.2(4) . . ?
O2 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
O2 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C24 118.8(5) . . ?
C20 C19 C18 120.7(5) . . ?
C24 C19 C18 120.5(5) . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 120.1(5) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?

_refine_diff_density_max         6.366
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.203


####################################################################### 
# 
# 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_WM02135
_database_code_depnum_ccdc_archive 'CCDC 1967995'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_THETM01_WM02135             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted only comparatively poorly and the data 
          at hand are all that is left after elimination of poorly 
          fitting runs and resolution ranges with systematically low 
          I/sigma values.  
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H88 O4 P2 Pt'
_chemical_formula_weight         1202.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.0680(9)
_cell_length_b                   10.8256(11)
_cell_length_c                   15.2471(15)
_cell_angle_alpha                94.454(4)
_cell_angle_beta                 91.432(4)
_cell_angle_gamma                92.084(4)
_cell_volume                     1490.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    7654
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      23.22

_exptl_crystal_description       Needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    2.453
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2091
_exptl_absorpt_correction_T_max  0.2723
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            26802
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.992
_diffrn_reflns_theta_max         22.984
_diffrn_reflns_theta_full        22.984
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4094
_reflns_number_gt                4081
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 'Bruker D8 three-circle diffractometer, Bruker Photon 100 CMOS detector' 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.7011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4094
_refine_ls_number_parameters     444
_refine_ls_number_restraints     634
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0500
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.005
_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
Pt1 Pt 1.000000 0.500000 0.000000 0.02246(7) Uani 1 2 d DS . P . .
P1 P 1.0519(3) 0.65197(16) 0.11183(10) 0.0231(4) Uani 0.622(3) 1 d D U P A 1
C31 C 0.9599(5) 0.6320(5) 0.2144(3) 0.0222(10) Uani 0.622(3) 1 d D U P A 1
H31A H 0.978348 0.707770 0.254435 0.027 Uiso 0.622(3) 1 calc R U P A 1
H31B H 0.852178 0.622559 0.202279 0.027 Uiso 0.622(3) 1 calc R U P A 1
C32 C 1.0099(6) 0.5212(5) 0.2604(3) 0.0241(11) Uani 0.622(3) 1 d D U P A 1
H32A H 1.115122 0.534943 0.278784 0.029 Uiso 0.622(3) 1 calc R U P A 1
H32B H 1.001870 0.446690 0.218423 0.029 Uiso 0.622(3) 1 calc R U P A 1
C33 C 0.9176(5) 0.4970(4) 0.3431(3) 0.0283(11) Uani 0.622(3) 1 d D U P A 1
H33A H 0.923333 0.571910 0.384791 0.034 Uiso 0.622(3) 1 calc R U P A 1
H33B H 0.812759 0.480206 0.324860 0.034 Uiso 0.622(3) 1 calc R U P A 1
C34 C 0.9742(7) 0.3876(5) 0.3886(5) 0.0280(13) Uani 0.622(3) 1 d D U P A 1
H34A H 0.914689 0.374355 0.440062 0.042 Uiso 0.622(3) 1 calc R U P A 1
H34B H 0.967076 0.313115 0.347668 0.042 Uiso 0.622(3) 1 calc R U P A 1
H34C H 1.077526 0.404716 0.407531 0.042 Uiso 0.622(3) 1 calc R U P A 1
C35 C 1.2477(6) 0.6737(5) 0.1417(4) 0.0264(12) Uani 0.622(3) 1 d D U P A 1
H35A H 1.283995 0.593690 0.159028 0.032 Uiso 0.622(3) 1 calc R U P A 1
H35B H 1.301204 0.694535 0.088683 0.032 Uiso 0.622(3) 1 calc R U P A 1
C36 C 1.2885(5) 0.7727(4) 0.2155(3) 0.0295(11) Uani 0.622(3) 1 d D U P A 1
H36A H 1.243665 0.851333 0.201928 0.035 Uiso 0.622(3) 1 calc R U P A 1
H36B H 1.246255 0.747357 0.270918 0.035 Uiso 0.622(3) 1 calc R U P A 1
C37 C 1.4541(6) 0.7952(6) 0.2291(4) 0.0310(13) Uani 0.622(3) 1 d D U P A 1
H37A H 1.495559 0.820253 0.173417 0.037 Uiso 0.622(3) 1 calc R U P A 1
H37B H 1.472163 0.865351 0.274160 0.037 Uiso 0.622(3) 1 calc R U P A 1
C38 C 1.5355(11) 0.6869(11) 0.2570(5) 0.044(2) Uani 0.622(3) 1 d D U P A 1
H38A H 1.640917 0.709569 0.264157 0.065 Uiso 0.622(3) 1 calc R U P A 1
H38B H 1.497717 0.662522 0.313070 0.065 Uiso 0.622(3) 1 calc R U P A 1
H38C H 1.521164 0.617327 0.212111 0.065 Uiso 0.622(3) 1 calc R U P A 1
C39 C 1.0002(5) 0.8044(4) 0.0802(3) 0.0318(11) Uani 0.622(3) 1 d D U P A 1
H39A H 1.044273 0.868343 0.123994 0.038 Uiso 0.622(3) 1 calc R U P A 1
H39B H 1.043935 0.818124 0.022716 0.038 Uiso 0.622(3) 1 calc R U P A 1
C40 C 0.8365(10) 0.8229(10) 0.0729(9) 0.041(3) Uani 0.622(3) 1 d D U P A 1
H40A H 0.793902 0.822269 0.132011 0.049 Uiso 0.622(3) 1 calc R U P A 1
H40B H 0.789155 0.753262 0.035158 0.049 Uiso 0.622(3) 1 calc R U P A 1
C41 C 0.8026(8) 0.9459(6) 0.0337(4) 0.0472(16) Uani 0.622(3) 1 d D U P A 1
H41A H 0.854385 1.014466 0.070344 0.057 Uiso 0.622(3) 1 calc R U P A 1
H41B H 0.843579 0.944631 -0.025915 0.057 Uiso 0.622(3) 1 calc R U P A 1
C42 C 0.6451(7) 0.9727(6) 0.0273(4) 0.0554(16) Uani 0.622(3) 1 d D U P A 1
H42A H 0.633832 1.052274 0.001852 0.083 Uiso 0.622(3) 1 calc R U P A 1
H42B H 0.592816 0.906809 -0.010265 0.083 Uiso 0.622(3) 1 calc R U P A 1
H42C H 0.603645 0.976791 0.086198 0.083 Uiso 0.622(3) 1 calc R U P A 1
P1A P 0.9827(4) 0.6282(2) 0.12721(16) 0.0151(6) Uani 0.378(3) 1 d D U P A 2
C31A C 0.9387(10) 0.5519(9) 0.2249(5) 0.0293(18) Uani 0.378(3) 1 d D U P A 2
H31C H 0.958025 0.613423 0.275718 0.035 Uiso 0.378(3) 1 calc R U P A 2
H31D H 0.831040 0.532787 0.222121 0.035 Uiso 0.378(3) 1 calc R U P A 2
C32A C 1.0095(11) 0.4397(11) 0.2455(6) 0.049(2) Uani 0.378(3) 1 d D U P A 2
H32C H 1.116205 0.459299 0.256400 0.059 Uiso 0.378(3) 1 calc R U P A 2
H32D H 0.999479 0.379154 0.193387 0.059 Uiso 0.378(3) 1 calc R U P A 2
C33A C 0.9479(12) 0.3767(9) 0.3268(7) 0.056(2) Uani 0.378(3) 1 d D U P A 2
H33C H 0.840954 0.357550 0.316573 0.067 Uiso 0.378(3) 1 calc R U P A 2
H33D H 0.996945 0.297247 0.331878 0.067 Uiso 0.378(3) 1 calc R U P A 2
C34A C 0.9692(19) 0.4517(16) 0.4086(8) 0.075(5) Uani 0.378(3) 1 d D U P A 2
H34D H 0.928293 0.407090 0.456565 0.113 Uiso 0.378(3) 1 calc R U P A 2
H34E H 1.074929 0.469426 0.420177 0.113 Uiso 0.378(3) 1 calc R U P A 2
H34F H 0.918779 0.529792 0.404856 0.113 Uiso 0.378(3) 1 calc R U P A 2
C35A C 1.1425(7) 0.7305(6) 0.1569(4) 0.0160(15) Uani 0.378(3) 1 d D U P A 2
H35C H 1.168324 0.776045 0.105229 0.019 Uiso 0.378(3) 1 calc R U P A 2
H35D H 1.114657 0.792417 0.204242 0.019 Uiso 0.378(3) 1 calc R U P A 2
C36A C 1.2790(7) 0.6670(7) 0.1878(6) 0.0209(18) Uani 0.378(3) 1 d D U P A 2
H36C H 1.295331 0.593119 0.147241 0.025 Uiso 0.378(3) 1 calc R U P A 2
H36D H 1.262413 0.638457 0.247040 0.025 Uiso 0.378(3) 1 calc R U P A 2
C37A C 1.4170(9) 0.7534(8) 0.1915(7) 0.0266(19) Uani 0.378(3) 1 d D U P A 2
H37C H 1.434972 0.780528 0.132066 0.032 Uiso 0.378(3) 1 calc R U P A 2
H37D H 1.400107 0.828055 0.231208 0.032 Uiso 0.378(3) 1 calc R U P A 2
C38A C 1.5507(17) 0.6905(19) 0.2239(10) 0.044(2) Uani 0.378(3) 1 d D U P A 2
H38D H 1.636763 0.748150 0.225483 0.065 Uiso 0.378(3) 1 calc R U P A 2
H38E H 1.533889 0.664857 0.283208 0.065 Uiso 0.378(3) 1 calc R U P A 2
H38F H 1.568730 0.617363 0.184134 0.065 Uiso 0.378(3) 1 calc R U P A 2
C39A C 0.8313(7) 0.7345(6) 0.1209(5) 0.0195(15) Uani 0.378(3) 1 d D U P A 2
H39C H 0.742156 0.687229 0.096405 0.023 Uiso 0.378(3) 1 calc R U P A 2
H39D H 0.809264 0.767901 0.181277 0.023 Uiso 0.378(3) 1 calc R U P A 2
C40A C 0.8628(14) 0.8426(11) 0.0649(13) 0.017(3) Uani 0.378(3) 1 d D U P A 2
H40C H 0.941835 0.897675 0.094254 0.020 Uiso 0.378(3) 1 calc R U P A 2
H40D H 0.899058 0.810221 0.007197 0.020 Uiso 0.378(3) 1 calc R U P A 2
C41A C 0.7270(9) 0.9177(7) 0.0502(6) 0.0207(19) Uani 0.378(3) 1 d D U P A 2
H41C H 0.688199 0.946910 0.107939 0.025 Uiso 0.378(3) 1 calc R U P A 2
H41D H 0.649561 0.863450 0.018504 0.025 Uiso 0.378(3) 1 calc R U P A 2
C42A C 0.7596(8) 1.0295(6) -0.0026(5) 0.0229(17) Uani 0.378(3) 1 d D U P A 2
H42D H 0.669019 1.074657 -0.010311 0.034 Uiso 0.378(3) 1 calc R U P A 2
H42E H 0.834681 1.084558 0.029021 0.034 Uiso 0.378(3) 1 calc R U P A 2
H42F H 0.796037 1.001084 -0.060427 0.034 Uiso 0.378(3) 1 calc R U P A 2
O1 O 0.3364(2) -0.0050(2) 0.39002(15) 0.0436(6) Uani 1 1 d . . . . .
C1 C 0.8148(4) 0.4336(3) 0.0496(2) 0.0388(8) Uani 1 1 d . . . . .
C2 C 0.7034(4) 0.3911(3) 0.0801(2) 0.0410(8) Uani 1 1 d . . . . .
O2 O 0.2585(2) -0.16993(18) 0.45863(13) 0.0289(5) Uani 1 1 d . . . . .
C3 C 0.5783(4) 0.3326(3) 0.1171(2) 0.0348(7) Uani 1 1 d . . . . .
C4 C 0.5999(4) 0.2394(3) 0.1750(2) 0.0455(9) Uani 1 1 d . . . . .
H4 H 0.697472 0.217432 0.189525 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4334(3) 0.3629(2) 0.09793(19) 0.0277(7) Uani 1 1 d . . . . .
H5 H 0.415658 0.425315 0.058866 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4835(4) 0.1800(3) 0.2105(2) 0.0408(8) Uani 1 1 d . . . . .
H6 H 0.501227 0.116592 0.248767 0.049 Uiso 1 1 calc R U . . .
C9 C 0.2203(4) 0.1469(3) 0.23196(19) 0.0319(7) Uani 1 1 d . . . . .
C8 C 0.3384(3) 0.2106(2) 0.19159(18) 0.0288(7) Uani 1 1 d . . . . .
C7 C 0.3155(3) 0.3039(2) 0.13463(18) 0.0272(6) Uani 1 1 d . . . . .
H7 H 0.217800 0.326788 0.121163 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1376(4) 0.0864(3) 0.27320(19) 0.0322(7) Uani 1 1 d . . . . .
C11 C 0.0340(4) 0.0165(2) 0.32134(18) 0.0294(7) Uani 1 1 d . . . . .
C12 C -0.1171(4) 0.0261(3) 0.3036(2) 0.0369(8) Uani 1 1 d . . . . .
H12 H -0.148604 0.078305 0.260058 0.044 Uiso 1 1 calc R U . . .
C13 C -0.2209(4) -0.0384(3) 0.3480(2) 0.0387(8) Uani 1 1 d . . . . .
H13 H -0.323000 -0.029086 0.335750 0.046 Uiso 1 1 calc R U . . .
C14 C -0.1776(3) -0.1167(3) 0.4101(2) 0.0334(7) Uani 1 1 d . . . . .
H14 H -0.249547 -0.161894 0.440249 0.040 Uiso 1 1 calc R U . . .
C15 C -0.0290(3) -0.1291(3) 0.42843(19) 0.0287(7) Uani 1 1 d . . . . .
H15 H 0.000446 -0.183562 0.471029 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0784(3) -0.0630(2) 0.38538(18) 0.0250(6) Uani 1 1 d . . . . .
C17 C 0.2372(3) -0.0739(3) 0.40978(18) 0.0297(7) Uani 1 1 d . . . . .
C18 C 0.4100(3) -0.1855(3) 0.4875(2) 0.0343(7) Uani 1 1 d . . . . .
H18A H 0.449796 -0.108669 0.520494 0.041 Uiso 1 1 calc R U . . .
H18B H 0.472302 -0.203662 0.436034 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4108(3) -0.2914(3) 0.54560(19) 0.0301(7) Uani 1 1 d . . . . .
H19A H 0.358225 -0.364611 0.514704 0.036 Uiso 1 1 calc R U . . .
H19B H 0.357249 -0.268381 0.599907 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5671(3) -0.3251(3) 0.5701(2) 0.0344(7) Uani 1 1 d . . . . .
H20A H 0.621157 -0.347139 0.515860 0.041 Uiso 1 1 calc R U . . .
H20B H 0.619261 -0.252418 0.601885 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5668(4) -0.4335(3) 0.6278(2) 0.0395(8) Uani 1 1 d . . . . .
H21A H 0.514055 -0.505289 0.596808 0.059 Uiso 1 1 calc R U . . .
H21B H 0.517383 -0.410501 0.682836 0.059 Uiso 1 1 calc R U . . .
H21C H 0.668690 -0.454687 0.641063 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.992(4) 2_765 ?
Pt1 C1 1.992(4) . ?
Pt1 P1 2.3029(15) . ?
Pt1 P1 2.3030(15) 2_765 ?
Pt1 P1A 2.308(2) 2_765 ?
Pt1 P1A 2.308(2) . ?
P1 C31 1.815(5) . ?
P1 C35 1.824(6) . ?
P1 C39 1.829(5) . ?
C31 C32 1.513(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.564(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.517(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.521(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.520(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.491(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.508(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.539(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.470(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
P1A C31A 1.805(7) . ?
P1A C35A 1.817(6) . ?
P1A C39A 1.828(6) . ?
C31A C32A 1.446(11) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A C33A 1.566(11) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C34A 1.439(12) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A C36A 1.520(9) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C36A C37A 1.532(10) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.504(12) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A C40A 1.525(11) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.522(11) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42A 1.529(9) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
O1 C17 1.206(3) . ?
C1 C2 1.213(5) . ?
C2 C3 1.429(5) . ?
O2 C17 1.342(3) . ?
O2 C18 1.452(4) . ?
C3 C5 1.396(4) . ?
C3 C4 1.407(4) . ?
C4 C6 1.362(5) . ?
C4 H4 0.9500 . ?
C5 C7 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C8 1.397(5) . ?
C6 H6 0.9500 . ?
C9 C10 1.200(4) . ?
C9 C8 1.431(4) . ?
C8 C7 1.400(4) . ?
C7 H7 0.9500 . ?
C10 C11 1.436(4) . ?
C11 C12 1.399(5) . ?
C11 C16 1.412(4) . ?
C12 C13 1.375(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.489(4) . ?
C18 C19 1.502(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.520(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 180.0 2_765 . ?
C1 Pt1 P1 83.60(12) 2_765 . ?
C1 Pt1 P1 96.40(12) . . ?
C1 Pt1 P1 96.40(12) 2_765 2_765 ?
C1 Pt1 P1 83.60(12) . 2_765 ?
P1 Pt1 P1 180.0 . 2_765 ?
C1 Pt1 P1A 78.43(13) 2_765 2_765 ?
C1 Pt1 P1A 101.58(13) . 2_765 ?
P1 Pt1 P1A 162.01(5) . 2_765 ?
P1 Pt1 P1A 17.99(5) 2_765 2_765 ?
C1 Pt1 P1A 101.58(13) 2_765 . ?
C1 Pt1 P1A 78.42(13) . . ?
P1A Pt1 P1A 180.0 2_765 . ?
C31 P1 C35 105.4(2) . . ?
C31 P1 C39 105.3(2) . . ?
C35 P1 C39 103.7(3) . . ?
C31 P1 Pt1 115.78(19) . . ?
C35 P1 Pt1 114.17(17) . . ?
C39 P1 Pt1 111.44(16) . . ?
C32 C31 P1 113.6(3) . . ?
C32 C31 H31A 108.8 . . ?
P1 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
P1 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 112.8(4) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 111.1(4) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P1 116.4(4) . . ?
C36 C35 H35A 108.2 . . ?
P1 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
P1 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C37 C36 C35 113.0(4) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C38 C37 C36 115.1(6) . . ?
C38 C37 H37A 108.5 . . ?
C36 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P1 115.2(5) . . ?
C40 C39 H39A 108.5 . . ?
P1 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
P1 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 C41 111.8(7) . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 115.0(7) . . ?
C42 C41 H41A 108.5 . . ?
C40 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C40 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31A P1A C35A 106.1(4) . . ?
C31A P1A C39A 101.5(4) . . ?
C35A P1A C39A 103.5(3) . . ?
C31A P1A Pt1 115.7(3) . . ?
C35A P1A Pt1 116.0(3) . . ?
C39A P1A Pt1 112.4(2) . . ?
C32A C31A P1A 121.3(6) . . ?
C32A C31A H31C 107.0 . . ?
P1A C31A H31C 107.0 . . ?
C32A C31A H31D 107.0 . . ?
P1A C31A H31D 107.0 . . ?
H31C C31A H31D 106.7 . . ?
C31A C32A C33A 115.3(8) . . ?
C31A C32A H32C 108.4 . . ?
C33A C32A H32C 108.4 . . ?
C31A C32A H32D 108.4 . . ?
C33A C32A H32D 108.4 . . ?
H32C C32A H32D 107.5 . . ?
C34A C33A C32A 113.7(9) . . ?
C34A C33A H33C 108.8 . . ?
C32A C33A H33C 108.8 . . ?
C34A C33A H33D 108.8 . . ?
C32A C33A H33D 108.8 . . ?
H33C C33A H33D 107.7 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C36A C35A P1A 115.4(5) . . ?
C36A C35A H35C 108.4 . . ?
P1A C35A H35C 108.4 . . ?
C36A C35A H35D 108.4 . . ?
P1A C35A H35D 108.4 . . ?
H35C C35A H35D 107.5 . . ?
C35A C36A C37A 112.0(6) . . ?
C35A C36A H36C 109.2 . . ?
C37A C36A H36C 109.2 . . ?
C35A C36A H36D 109.2 . . ?
C37A C36A H36D 109.2 . . ?
H36C C36A H36D 107.9 . . ?
C38A C37A C36A 111.6(10) . . ?
C38A C37A H37C 109.3 . . ?
C36A C37A H37C 109.3 . . ?
C38A C37A H37D 109.3 . . ?
C36A C37A H37D 109.3 . . ?
H37C C37A H37D 108.0 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C40A C39A P1A 114.1(6) . . ?
C40A C39A H39C 108.7 . . ?
P1A C39A H39C 108.7 . . ?
C40A C39A H39D 108.7 . . ?
P1A C39A H39D 108.7 . . ?
H39C C39A H39D 107.6 . . ?
C41A C40A C39A 112.4(9) . . ?
C41A C40A H40C 109.1 . . ?
C39A C40A H40C 109.1 . . ?
C41A C40A H40D 109.1 . . ?
C39A C40A H40D 109.1 . . ?
H40C C40A H40D 107.9 . . ?
C40A C41A C42A 112.6(8) . . ?
C40A C41A H41C 109.1 . . ?
C42A C41A H41C 109.1 . . ?
C40A C41A H41D 109.1 . . ?
C42A C41A H41D 109.1 . . ?
H41C C41A H41D 107.8 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C2 C1 Pt1 178.8(3) . . ?
C1 C2 C3 175.5(3) . . ?
C17 O2 C18 115.5(2) . . ?
C5 C3 C4 117.7(3) . . ?
C5 C3 C2 122.9(3) . . ?
C4 C3 C2 119.5(3) . . ?
C6 C4 C3 121.2(3) . . ?
C6 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C7 C5 C3 121.2(3) . . ?
C7 C5 H5 119.4 . . ?
C3 C5 H5 119.4 . . ?
C4 C6 C8 121.1(3) . . ?
C4 C6 H6 119.4 . . ?
C8 C6 H6 119.4 . . ?
C10 C9 C8 170.2(3) . . ?
C6 C8 C7 118.2(3) . . ?
C6 C8 C9 118.8(3) . . ?
C7 C8 C9 123.0(3) . . ?
C5 C7 C8 120.6(3) . . ?
C5 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C10 C11 177.8(3) . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 C10 119.0(3) . . ?
C16 C11 C10 122.6(3) . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.2(3) . . ?
C15 C16 C17 119.7(2) . . ?
C11 C16 C17 121.1(2) . . ?
O1 C17 O2 122.9(3) . . ?
O1 C17 C16 125.3(3) . . ?
O2 C17 C16 111.8(2) . . ?
O2 C18 C19 107.9(2) . . ?
O2 C18 H18A 110.1 . . ?
C19 C18 H18A 110.1 . . ?
O2 C18 H18B 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 C19 C20 111.7(2) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C19 111.3(2) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_refine_diff_density_max         1.029
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.074


####################################################################### 
# 
# 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_WM02110
_database_code_depnum_ccdc_archive 'CCDC 1967997'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT972_WM02110             
;
PROBLEM: Check Calcd Resid. Dens.  1.60A   From C5             -2.51 eA-3  
RESPONSE: The whole molecule is disordered about the crystallographic 
          mirror and three of the six n-butyl chain are additionally 
          disordered.  Residual electron density near carbon C5 was 
          investigated but could not be assigned in a meaningful way.  
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H74 F10 O4 P2 Pt'
_chemical_formula_weight         1450.34

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   14.8762(10)
_cell_length_b                   14.6209(12)
_cell_length_c                   14.9832(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.350(2)
_cell_angle_gamma                90
_cell_volume                     3258.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      33.04

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.279
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4611
_exptl_absorpt_correction_T_max  0.5291
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            134019
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         32.032
_diffrn_reflns_theta_full        25.242
_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             11730
_reflns_number_gt                10074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 'Bruker D8 three-circle diffractometer, Bruker Photon 100 CMOS detector' 

 Whole molecule disordered over crystallographic mirror.  
 Space group is correct, though.

 Additional independent disorer of three n-butyl chains.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+6.7028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11730
_refine_ls_number_parameters     913
_refine_ls_number_restraints     2039
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1227
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_restrained_S_all      1.227
_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
Pt1 Pt 0.37821(2) 0.73877(12) 0.73093(2) 0.0282(3) Uani 0.5 1 d D U P A -1
C1 C 0.2643(3) 0.752(4) 0.7985(3) 0.0246(15) Uani 0.5 1 d D U P A -1
C2 C 0.1926(3) 0.757(2) 0.8373(4) 0.028(3) Uani 0.5 1 d D U P A -1
C3 C 0.1094(3) 0.7626(9) 0.8848(3) 0.025(2) Uani 0.5 1 d D U P A -1
C4 C 0.0287(4) 0.7740(4) 0.8393(4) 0.0270(14) Uani 0.5 1 d D U P A -1
H4 H 0.029333 0.781135 0.776252 0.032 Uiso 0.5 1 calc R U P A -1
C5 C -0.0527(4) 0.7754(4) 0.8836(4) 0.0260(13) Uani 0.5 1 d D U P A -1
H5 H -0.107053 0.782750 0.850806 0.031 Uiso 0.5 1 calc R U P A -1
C6 C -0.0553(3) 0.7659(5) 0.9769(3) 0.0242(19) Uani 0.5 1 d D U P A -1
C7 C 0.0263(3) 0.7601(15) 1.0229(3) 0.024(3) Uani 0.5 1 d D U P A -1
H7 H 0.026347 0.756219 1.086225 0.029 Uiso 0.5 1 calc R U P A -1
C8 C 0.1072(3) 0.7600(16) 0.9777(3) 0.024(3) Uani 0.5 1 d D U P A -1
H8 H 0.162006 0.758238 1.010489 0.029 Uiso 0.5 1 calc R U P A -1
C9 C -0.1400(3) 0.7662(6) 1.0220(4) 0.028(2) Uani 0.5 1 d D U P A -1
C10 C -0.2112(3) 0.7632(7) 1.0585(3) 0.031(2) Uani 0.5 1 d D U P A -1
C11 C -0.2926(3) 0.7600(13) 1.1092(3) 0.031(2) Uani 0.5 1 d D U P A -1
C12 C -0.2821(4) 0.7730(4) 1.2010(4) 0.0314(17) Uani 0.5 1 d D U P A -1
H12 H -0.223550 0.782394 1.224953 0.038 Uiso 0.5 1 calc R U P A -1
C13 C -0.3547(4) 0.7726(5) 1.2578(4) 0.0356(18) Uani 0.5 1 d D U P A -1
H13 H -0.346096 0.783114 1.319863 0.043 Uiso 0.5 1 calc R U P A -1
C14 C -0.4400(4) 0.757(3) 1.2240(4) 0.042(3) Uani 0.5 1 d D U P A -1
H14 H -0.488713 0.741922 1.262123 0.050 Uiso 0.5 1 calc R U P A -1
C15 C -0.4516(4) 0.7633(12) 1.1335(4) 0.041(3) Uani 0.5 1 d D U P A -1
H15 H -0.510748 0.768646 1.109721 0.049 Uiso 0.5 1 calc R U P A -1
C16 C -0.3790(3) 0.7622(12) 1.0755(3) 0.039(2) Uani 0.5 1 d D U P A -1
C17 C -0.4033(4) 0.7844(6) 0.9814(5) 0.0468(18) Uani 0.5 1 d D U P A -1
O1 O -0.3377(3) 0.7703(6) 0.9232(3) 0.048(2) Uani 0.5 1 d D U P A -1
C18 C -0.3644(5) 0.7908(7) 0.8321(5) 0.0535(19) Uani 0.5 1 d D U P A -1
H18A H -0.380446 0.856218 0.826213 0.064 Uiso 0.5 1 calc R U P A -1
H18B H -0.417154 0.753468 0.814610 0.064 Uiso 0.5 1 calc R U P A -1
C19 C -0.2850(5) 0.7683(6) 0.7733(4) 0.0436(18) Uani 0.5 1 d D U P A -1
C20 C -0.2329(7) 0.8374(6) 0.7366(7) 0.0479(17) Uani 0.5 1 d D U P A -1
F1 F -0.2507(6) 0.9246(5) 0.7539(5) 0.0779(18) Uani 0.5 1 d D U P A -1
C21 C -0.1600(6) 0.8152(8) 0.6805(7) 0.0533(19) Uani 0.5 1 d D U P A -1
F2 F -0.1126(5) 0.8848(7) 0.6470(5) 0.090(3) Uani 0.5 1 d D U P A -1
C22 C -0.1385(6) 0.7303(8) 0.6623(5) 0.062(2) Uani 0.5 1 d D U P A -1
F3 F -0.0726(4) 0.7114(6) 0.6084(4) 0.091(3) Uani 0.5 1 d D U P A -1
C23 C -0.1931(9) 0.6583(7) 0.6954(7) 0.060(2) Uani 0.5 1 d D U P A -1
F4 F -0.1758(9) 0.5725(6) 0.6746(6) 0.113(3) Uani 0.5 1 d D U P A -1
C24 C -0.2653(7) 0.6811(7) 0.7520(7) 0.0526(19) Uani 0.5 1 d D U P A -1
F5 F -0.3147(5) 0.6128(5) 0.7836(5) 0.086(2) Uani 0.5 1 d D U P A -1
O2 O -0.4753(4) 0.8115(7) 0.9594(5) 0.089(3) Uani 0.5 1 d D U P A -1
C31 C 0.4878(4) 0.7249(3) 0.6552(4) 0.0212(11) Uani 0.5 1 d D U P A -1
C32 C 0.5525(4) 0.7230(4) 0.6062(4) 0.0237(11) Uani 0.5 1 d D U P A -1
C33 C 0.6298(3) 0.7270(3) 0.5492(4) 0.0226(12) Uani 0.5 1 d D U P A -1
C34 C 0.6615(5) 0.8119(5) 0.5198(5) 0.0300(14) Uani 0.5 1 d D U P A -1
H34 H 0.629394 0.866014 0.534330 0.036 Uiso 0.5 1 calc R U P A -1
C35 C 0.7398(7) 0.8177(7) 0.4691(7) 0.0346(19) Uani 0.5 1 d D U P A -1
H35 H 0.760762 0.875648 0.449568 0.041 Uiso 0.5 1 calc R U P A -1
C36 C 0.7872(3) 0.7386(8) 0.4472(3) 0.0310(18) Uani 0.5 1 d D U P A -1
C37 C 0.7549(6) 0.6542(7) 0.4753(7) 0.0337(18) Uani 0.5 1 d D U P A -1
H37 H 0.786527 0.600008 0.460072 0.040 Uiso 0.5 1 calc R U P A -1
C38 C 0.6776(5) 0.6484(5) 0.5250(5) 0.0303(14) Uani 0.5 1 d D U P A -1
H38 H 0.656261 0.590083 0.543150 0.036 Uiso 0.5 1 calc R U P A -1
C39 C 0.8683(4) 0.7408(17) 0.3956(4) 0.034(3) Uani 0.5 1 d D U P A -1
C40 C 0.9371(3) 0.7406(10) 0.3550(3) 0.036(2) Uani 0.5 1 d D U P A -1
C41 C 1.0221(3) 0.7368(6) 0.3099(4) 0.0329(15) Uani 0.5 1 d D U P A -1
C42 C 1.0736(5) 0.6576(5) 0.3195(6) 0.0480(17) Uani 0.5 1 d D U P A -1
H42 H 1.049074 0.606349 0.349725 0.058 Uiso 0.5 1 calc R U P A -1
C43 C 1.1596(5) 0.6526(5) 0.2856(7) 0.0519(18) Uani 0.5 1 d D U P A -1
H43 H 1.193642 0.598045 0.292358 0.062 Uiso 0.5 1 calc R U P A -1
C44 C 1.1960(4) 0.7268(4) 0.2419(5) 0.0407(17) Uani 0.5 1 d D U P A -1
H44 H 1.255793 0.724070 0.220047 0.049 Uiso 0.5 1 calc R U P A -1
C45 C 1.1455(4) 0.8050(4) 0.2300(4) 0.0330(12) Uani 0.5 1 d D U P A -1
H45 H 1.170490 0.855756 0.199196 0.040 Uiso 0.5 1 calc R U P A -1
C46 C 1.0584(4) 0.8102(4) 0.2626(4) 0.0297(11) Uani 0.5 1 d D U P A -1
C47 C 1.0017(5) 0.8908(5) 0.2392(5) 0.0402(14) Uani 0.5 1 d D U P A -1
O3 O 1.0527(4) 0.9605(4) 0.2097(5) 0.0580(15) Uani 0.5 1 d D U P A -1
C48 C 1.0100(8) 1.0359(7) 0.1696(8) 0.063(2) Uani 0.5 1 d D U P A -1
H48A H 1.039595 1.093114 0.189410 0.075 Uiso 0.5 1 calc R U P A -1
H48B H 0.946323 1.038150 0.188324 0.075 Uiso 0.5 1 calc R U P A -1
C49 C 1.0150(9) 1.0282(7) 0.0687(8) 0.074(2) Uani 0.5 1 d D U P A -1
C50 C 1.0967(9) 1.0411(8) 0.0264(8) 0.080(2) Uani 0.5 1 d D U P A -1
F6 F 1.1665(6) 1.0626(6) 0.0743(5) 0.086(2) Uani 0.5 1 d D U P A -1
C51 C 1.1017(10) 1.0349(11) -0.0691(9) 0.103(3) Uani 0.5 1 d D U P A -1
F7 F 1.1815(8) 1.0447(8) -0.1051(6) 0.133(3) Uani 0.5 1 d D U P A -1
C52 C 1.0318(12) 1.0117(10) -0.1151(8) 0.115(3) Uani 0.5 1 d D U P A -1
F8 F 1.0318(11) 1.0039(8) -0.2026(7) 0.169(5) Uani 0.5 1 d D U P A -1
C53 C 0.9468(10) 1.0006(10) -0.0762(10) 0.110(3) Uani 0.5 1 d D U P A -1
F9 F 0.8734(10) 0.9785(7) -0.1218(10) 0.164(5) Uani 0.5 1 d D U P A -1
C54 C 0.9430(9) 1.0071(8) 0.0180(9) 0.096(3) Uani 0.5 1 d D U P A -1
F10 F 0.8622(7) 0.9946(6) 0.0525(9) 0.122(3) Uani 0.5 1 d D U P A -1
O4 O 0.9215(4) 0.8928(5) 0.2411(5) 0.0607(17) Uani 0.5 1 d D U P A -1
P1 P 0.35506(11) 0.58179(13) 0.73534(10) 0.0214(3) Uani 0.5 1 d D U P A -1
C61 C 0.3777(4) 0.5313(5) 0.8445(3) 0.0296(12) Uani 0.5 1 d D U P A -1
H61A H 0.358595 0.466498 0.842811 0.036 Uiso 0.5 1 calc R U P A -1
H61B H 0.443532 0.532071 0.854813 0.036 Uiso 0.5 1 calc R U P A -1
C62 C 0.3333(5) 0.5765(5) 0.9228(4) 0.0325(13) Uani 0.5 1 d D U P A -1
H62A H 0.267367 0.576443 0.913118 0.039 Uiso 0.5 1 calc R U P A -1
H62B H 0.353233 0.641019 0.926191 0.039 Uiso 0.5 1 calc R U P A -1
C63 C 0.3542(5) 0.5297(6) 1.0110(4) 0.0365(14) Uani 0.5 1 d D U P A -1
H63A H 0.420157 0.523862 1.018191 0.044 Uiso 0.5 1 calc R U P A -1
H63B H 0.328151 0.467396 1.010628 0.044 Uiso 0.5 1 calc R U P A -1
C64 C 0.3160(9) 0.5838(9) 1.0899(6) 0.045(3) Uani 0.5 1 d D U P A -1
H64A H 0.330515 0.552084 1.145807 0.068 Uiso 0.5 1 calc R U P A -1
H64B H 0.342514 0.645183 1.090989 0.068 Uiso 0.5 1 calc R U P A -1
H64C H 0.250593 0.588770 1.083434 0.068 Uiso 0.5 1 calc R U P A -1
C71 C 0.2381(4) 0.5542(4) 0.7078(4) 0.0293(11) Uani 0.5 1 d D U P A -1
H71A H 0.230442 0.486920 0.708809 0.035 Uiso 0.5 1 calc R U P A -1
H71B H 0.198525 0.580443 0.754072 0.035 Uiso 0.5 1 calc R U P A -1
C72 C 0.2092(4) 0.5901(6) 0.6172(4) 0.0363(14) Uani 0.5 1 d D U P A -1
H72A H 0.244711 0.558600 0.570731 0.044 Uiso 0.5 1 calc R U P A -1
H72B H 0.223907 0.656089 0.614062 0.044 Uiso 0.5 1 calc R U P A -1
C73 C 0.1091(5) 0.5778(8) 0.5956(6) 0.052(2) Uani 0.5 1 d D U P A -1
H73A H 0.092972 0.512750 0.604223 0.062 Uiso 0.5 1 calc R U P A -1
H73B H 0.073617 0.614359 0.638438 0.062 Uiso 0.5 1 calc R U P A -1
C74 C 0.0833(8) 0.6058(10) 0.5023(7) 0.072(3) Uani 0.5 1 d D U P A -1
H74A H 0.018698 0.596111 0.493290 0.108 Uiso 0.5 1 calc R U P A -1
H74B H 0.097510 0.670613 0.493536 0.108 Uiso 0.5 1 calc R U P A -1
H74C H 0.116890 0.568874 0.459278 0.108 Uiso 0.5 1 calc R U P A -1
C81 C 0.4176(4) 0.5106(4) 0.6574(3) 0.0266(11) Uani 0.5 1 d D U P A -1
H81A H 0.383722 0.452954 0.648841 0.032 Uiso 0.5 1 calc R U P A -1
H81B H 0.418616 0.542390 0.599092 0.032 Uiso 0.5 1 calc R U P A -1
C82 C 0.5130(4) 0.4861(6) 0.6819(5) 0.0299(15) Uani 0.5 1 d D U P A -1
H82A H 0.513730 0.454210 0.740177 0.036 Uiso 0.5 1 calc R U P A -1
H82B H 0.549015 0.542702 0.687969 0.036 Uiso 0.5 1 calc R U P A -1
C83 C 0.5552(6) 0.4244(7) 0.6110(7) 0.037(2) Uani 0.5 1 d D U P A -1
H83A H 0.518660 0.368112 0.604934 0.044 Uiso 0.5 1 calc R U P A -1
H83B H 0.553877 0.456475 0.552792 0.044 Uiso 0.5 1 calc R U P A -1
C84 C 0.6513(5) 0.3981(6) 0.6329(6) 0.0426(16) Uani 0.5 1 d D U P A -1
H84A H 0.674879 0.358747 0.585554 0.064 Uiso 0.5 1 calc R U P A -1
H84B H 0.688192 0.453382 0.637649 0.064 Uiso 0.5 1 calc R U P A -1
H84C H 0.652960 0.364982 0.689812 0.064 Uiso 0.5 1 calc R U P A -1
P2 P 0.39433(19) 0.89320(15) 0.73812(13) 0.0400(5) Uani 0.5 1 d D U P A -1
C91 C 0.4290(8) 0.9341(7) 0.8499(4) 0.054(2) Uani 0.436(5) 1 d D U P A -2
H91A H 0.493140 0.918503 0.859269 0.065 Uiso 0.436(5) 1 calc R U P A -2
H91B H 0.423867 1.001574 0.851094 0.065 Uiso 0.436(5) 1 calc R U P A -2
C92 C 0.3758(9) 0.8957(8) 0.9259(5) 0.053(2) Uani 0.436(5) 1 d D U P A -2
H92A H 0.380096 0.828100 0.924592 0.064 Uiso 0.436(5) 1 calc R U P A -2
H92B H 0.311816 0.912304 0.917648 0.064 Uiso 0.436(5) 1 calc R U P A -2
C93 C 0.4072(9) 0.9294(8) 1.0164(5) 0.056(2) Uani 0.436(5) 1 d D U P A -2
H93A H 0.408906 0.997063 1.016960 0.067 Uiso 0.436(5) 1 calc R U P A -2
H93B H 0.468613 0.906425 1.029080 0.067 Uiso 0.436(5) 1 calc R U P A -2
C94 C 0.3415(11) 0.8944(13) 1.0883(9) 0.062(4) Uani 0.436(5) 1 d D U P A -2
H94A H 0.361358 0.915944 1.147206 0.092 Uiso 0.436(5) 1 calc R U P A -2
H94B H 0.281053 0.917786 1.075670 0.092 Uiso 0.436(5) 1 calc R U P A -2
H94C H 0.340586 0.827413 1.087755 0.092 Uiso 0.436(5) 1 calc R U P A -2
C101 C 0.2923(6) 0.9541(6) 0.7089(6) 0.057(2) Uani 0.461(7) 1 d D U P A -2
H10A H 0.246286 0.941542 0.754790 0.069 Uiso 0.461(7) 1 calc R U P A -2
H10B H 0.304763 1.020589 0.709676 0.069 Uiso 0.461(7) 1 calc R U P A -2
C102 C 0.2546(7) 0.9282(8) 0.6181(7) 0.065(2) Uani 0.461(7) 1 d D U P A -2
H10H H 0.265863 0.862451 0.606902 0.078 Uiso 0.461(7) 1 calc R U P A -2
H10I H 0.285793 0.963720 0.571302 0.078 Uiso 0.461(7) 1 calc R U P A -2
C103 C 0.1530(8) 0.9471(10) 0.6127(9) 0.078(3) Uani 0.461(7) 1 d D U P A -2
H10C H 0.122610 0.912066 0.660301 0.094 Uiso 0.461(7) 1 calc R U P A -2
H10D H 0.142484 1.012905 0.624269 0.094 Uiso 0.461(7) 1 calc R U P A -2
C104 C 0.1115(11) 0.9228(13) 0.5254(11) 0.096(4) Uani 0.461(7) 1 d D U P A -2
H10E H 0.047037 0.936641 0.526788 0.143 Uiso 0.461(7) 1 calc R U P A -2
H10F H 0.139954 0.958386 0.477880 0.143 Uiso 0.461(7) 1 calc R U P A -2
H10G H 0.120055 0.857418 0.513959 0.143 Uiso 0.461(7) 1 calc R U P A -2
C111 C 0.4824(5) 0.9388(4) 0.6663(5) 0.0359(14) Uani 0.470(5) 1 d D U P A -2
H11H H 0.539422 0.908707 0.683845 0.043 Uiso 0.470(5) 1 calc R U P A -2
H11I H 0.468541 0.919058 0.604565 0.043 Uiso 0.470(5) 1 calc R U P A -2
C112 C 0.4997(7) 1.0400(5) 0.6637(8) 0.043(2) Uani 0.470(5) 1 d D U P A -2
H11A H 0.513491 1.062039 0.724790 0.052 Uiso 0.470(5) 1 calc R U P A -2
H11B H 0.444872 1.071907 0.642566 0.052 Uiso 0.470(5) 1 calc R U P A -2
C113 C 0.5780(9) 1.0632(7) 0.6022(9) 0.044(3) Uani 0.470(5) 1 d D U P A -2
H11C H 0.632727 1.032549 0.625173 0.053 Uiso 0.470(5) 1 calc R U P A -2
H11D H 0.564916 1.037694 0.542278 0.053 Uiso 0.470(5) 1 calc R U P A -2
C114 C 0.5974(8) 1.1639(6) 0.5925(8) 0.063(3) Uani 0.470(5) 1 d D U P A -2
H11E H 0.648230 1.172499 0.552145 0.094 Uiso 0.470(5) 1 calc R U P A -2
H11F H 0.544265 1.194925 0.568086 0.094 Uiso 0.470(5) 1 calc R U P A -2
H11G H 0.612215 1.189769 0.651151 0.094 Uiso 0.470(5) 1 calc R U P A -2
C91A C 0.359(3) 0.9420(15) 0.8456(16) 0.050(3) Uani 0.064(5) 1 d D U P A -3
H91C H 0.411025 0.940448 0.887268 0.061 Uiso 0.064(5) 1 calc R U P A -3
H91D H 0.342737 1.006890 0.836216 0.061 Uiso 0.064(5) 1 calc R U P A -3
C92A C 0.281(2) 0.894(4) 0.8887(18) 0.054(4) Uani 0.064(5) 1 d D U P A -3
H92C H 0.288404 0.827163 0.880358 0.065 Uiso 0.064(5) 1 calc R U P A -3
H92D H 0.225057 0.912531 0.857911 0.065 Uiso 0.064(5) 1 calc R U P A -3
C93A C 0.272(3) 0.914(4) 0.9875(17) 0.057(4) Uani 0.064(5) 1 d D U P A -3
H93C H 0.214326 0.888964 1.009314 0.068 Uiso 0.064(5) 1 calc R U P A -3
H93D H 0.272129 0.980676 0.997428 0.068 Uiso 0.064(5) 1 calc R U P A -3
C94A C 0.351(4) 0.870(4) 1.040(3) 0.045(5) Uani 0.064(5) 1 d D U P A -3
H94D H 0.344059 0.882958 1.103365 0.067 Uiso 0.064(5) 1 calc R U P A -3
H94E H 0.349901 0.803451 1.030223 0.067 Uiso 0.064(5) 1 calc R U P A -3
H94F H 0.407592 0.894985 1.018360 0.067 Uiso 0.064(5) 1 calc R U P A -3
C01A C 0.332(3) 0.9561(14) 0.652(2) 0.057(3) Uani 0.039(7) 1 d D U P A -3
H01A H 0.292711 1.000934 0.682341 0.068 Uiso 0.039(7) 1 calc R U P A -3
H01B H 0.375938 0.991112 0.616304 0.068 Uiso 0.039(7) 1 calc R U P A -3
C02A C 0.275(5) 0.899(3) 0.590(4) 0.065(3) Uani 0.039(7) 1 d D U P A -3
H02A H 0.294681 0.833963 0.594761 0.078 Uiso 0.039(7) 1 calc R U P A -3
H02B H 0.286078 0.918689 0.527795 0.078 Uiso 0.039(7) 1 calc R U P A -3
C03A C 0.174(4) 0.904(8) 0.609(8) 0.071(4) Uani 0.039(7) 1 d D U P A -3
H03A H 0.146309 0.844480 0.594674 0.086 Uiso 0.039(7) 1 calc R U P A -3
H03B H 0.165666 0.915699 0.673438 0.086 Uiso 0.039(7) 1 calc R U P A -3
C04A C 0.127(6) 0.977(11) 0.557(13) 0.081(7) Uani 0.039(7) 1 d D U P A -3
H04A H 0.062836 0.977217 0.572337 0.122 Uiso 0.039(7) 1 calc R U P A -3
H04B H 0.152943 1.037005 0.571920 0.122 Uiso 0.039(7) 1 calc R U P A -3
H04C H 0.133566 0.965711 0.493075 0.122 Uiso 0.039(7) 1 calc R U P A -3
C11A C 0.5100(9) 0.9332(15) 0.727(3) 0.042(3) Uani 0.030(5) 1 d D U P A -3
H11J H 0.546388 0.906050 0.775505 0.050 Uiso 0.030(5) 1 calc R U P A -3
H11K H 0.533978 0.909682 0.669707 0.050 Uiso 0.030(5) 1 calc R U P A -3
C12A C 0.523(3) 1.0352(18) 0.729(5) 0.043(3) Uani 0.030(5) 1 d D U P A -3
H12A H 0.559145 1.052159 0.781928 0.051 Uiso 0.030(5) 1 calc R U P A -3
H12B H 0.463962 1.065777 0.733110 0.051 Uiso 0.030(5) 1 calc R U P A -3
C13A C 0.571(5) 1.068(5) 0.645(7) 0.045(3) Uani 0.030(5) 1 d D U P A -3
H13A H 0.620718 1.109776 0.662216 0.054 Uiso 0.030(5) 1 calc R U P A -3
H13B H 0.597998 1.014929 0.613983 0.054 Uiso 0.030(5) 1 calc R U P A -3
C14A C 0.510(9) 1.118(8) 0.580(6) 0.047(6) Uani 0.030(5) 1 d D U P A -3
H14A H 0.544603 1.137074 0.527543 0.071 Uiso 0.030(5) 1 calc R U P A -3
H14B H 0.461486 1.076701 0.560618 0.071 Uiso 0.030(5) 1 calc R U P A -3
H14C H 0.484226 1.171632 0.608893 0.071 Uiso 0.030(5) 1 calc R U P A -3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C1 1.989(7) . ?
Pt1 C31 2.002(5) . ?
Pt1 P2 2.273(3) . ?
Pt1 P1 2.322(3) . ?
C1 C2 1.220(6) . ?
C2 C3 1.433(7) . ?
C3 C4 1.387(7) . ?
C3 C8 1.393(7) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(7) . ?
C6 C9 1.433(7) . ?
C7 C8 1.385(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.195(7) . ?
C10 C11 1.435(7) . ?
C11 C16 1.378(6) . ?
C11 C12 1.397(7) . ?
C12 C13 1.378(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.490(9) . ?
C17 O2 1.186(8) . ?
C17 O1 1.329(8) . ?
O1 C18 1.451(8) . ?
C18 C19 1.513(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.348(15) . ?
C19 C20 1.388(11) . ?
C20 F1 1.329(10) . ?
C20 C21 1.414(13) . ?
C21 C22 1.312(17) . ?
C21 F2 1.337(9) . ?
C22 F3 1.303(9) . ?
C22 C23 1.422(15) . ?
C23 F4 1.318(10) . ?
C23 C24 1.411(15) . ?
C24 F5 1.329(9) . ?
C31 C32 1.215(7) . ?
C32 C33 1.438(7) . ?
C33 C34 1.400(8) . ?
C33 C38 1.400(8) . ?
C34 C35 1.397(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(11) . ?
C36 C39 1.437(7) . ?
C37 C38 1.377(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.193(7) . ?
C40 C41 1.439(7) . ?
C41 C42 1.395(9) . ?
C41 C46 1.396(8) . ?
C42 C43 1.382(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.490(9) . ?
C47 O4 1.194(8) . ?
C47 O3 1.346(9) . ?
O3 C48 1.404(11) . ?
C48 C49 1.520(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.344(15) . ?
C49 C50 1.387(15) . ?
C50 F6 1.298(11) . ?
C50 C51 1.437(16) . ?
C51 C52 1.289(18) . ?
C51 F7 1.315(13) . ?
C52 F8 1.315(12) . ?
C52 C53 1.405(18) . ?
C53 F9 1.324(12) . ?
C53 C54 1.416(17) . ?
C54 F10 1.324(12) . ?
P1 C81 1.824(5) . ?
P1 C61 1.824(5) . ?
P1 C71 1.830(5) . ?
C61 C62 1.504(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.519(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.535(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.516(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.533(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.504(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C81 C82 1.506(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.532(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.515(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
P2 C101 1.811(7) . ?
P2 C01A 1.825(8) . ?
P2 C111 1.826(5) . ?
P2 C11A 1.826(8) . ?
P2 C91A 1.840(8) . ?
P2 C91 1.848(6) . ?
C91 C92 1.501(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.514(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.546(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C101 C102 1.517(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.539(11) . ?
C102 H10H 0.9900 . ?
C102 H10I 0.9900 . ?
C103 C104 1.486(13) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C111 C112 1.502(8) . ?
C111 H11H 0.9900 . ?
C111 H11I 0.9900 . ?
C112 C113 1.528(9) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.507(10) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C91A C92A 1.504(11) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C92A C93A 1.515(11) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
C93A C94A 1.541(12) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
C01A C02A 1.515(12) . ?
C01A H01A 0.9900 . ?
C01A H01B 0.9900 . ?
C02A C03A 1.534(12) . ?
C02A H02A 0.9900 . ?
C02A H02B 0.9900 . ?
C03A C04A 1.496(14) . ?
C03A H03A 0.9900 . ?
C03A H03B 0.9900 . ?
C04A H04A 0.9800 . ?
C04A H04B 0.9800 . ?
C04A H04C 0.9800 . ?
C11A C12A 1.504(11) . ?
C11A H11J 0.9900 . ?
C11A H11K 0.9900 . ?
C12A C13A 1.530(12) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14A 1.511(12) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C31 176.0(2) . . ?
C1 Pt1 P2 88.2(18) . . ?
C31 Pt1 P2 92.37(15) . . ?
C1 Pt1 P1 87.5(18) . . ?
C31 Pt1 P1 92.15(15) . . ?
P2 Pt1 P1 174.99(6) . . ?
C2 C1 Pt1 177(2) . . ?
C1 C2 C3 178.6(9) . . ?
C4 C3 C8 117.9(5) . . ?
C4 C3 C2 120.7(5) . . ?
C8 C3 C2 121.3(5) . . ?
C5 C4 C3 121.5(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 117.9(5) . . ?
C7 C6 C9 122.1(5) . . ?
C5 C6 C9 119.9(5) . . ?
C8 C7 C6 120.9(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C3 121.0(5) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C10 C9 C6 177.6(7) . . ?
C9 C10 C11 175.2(5) . . ?
C16 C11 C12 117.1(5) . . ?
C16 C11 C10 126.4(4) . . ?
C12 C11 C10 115.4(4) . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 117.4(7) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C14 C15 C16 121.6(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 119.8(5) . . ?
C11 C16 C17 125.0(6) . . ?
C15 C16 C17 113.8(5) . . ?
O2 C17 O1 122.4(7) . . ?
O2 C17 C16 123.3(7) . . ?
O1 C17 C16 114.3(6) . . ?
C17 O1 C18 112.8(5) . . ?
O1 C18 C19 107.0(6) . . ?
O1 C18 H18A 110.3 . . ?
C19 C18 H18A 110.3 . . ?
O1 C18 H18B 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
C24 C19 C20 118.1(8) . . ?
C24 C19 C18 121.0(8) . . ?
C20 C19 C18 120.8(9) . . ?
F1 C20 C19 120.6(9) . . ?
F1 C20 C21 119.4(9) . . ?
C19 C20 C21 120.1(9) . . ?
C22 C21 F2 120.8(9) . . ?
C22 C21 C20 122.0(9) . . ?
F2 C21 C20 117.2(11) . . ?
F3 C22 C21 121.0(10) . . ?
F3 C22 C23 119.6(10) . . ?
C21 C22 C23 119.2(9) . . ?
F4 C23 C24 121.2(12) . . ?
F4 C23 C22 120.5(12) . . ?
C24 C23 C22 118.3(9) . . ?
F5 C24 C19 120.3(10) . . ?
F5 C24 C23 117.5(11) . . ?
C19 C24 C23 122.2(9) . . ?
C32 C31 Pt1 174.9(5) . . ?
C31 C32 C33 176.3(5) . . ?
C34 C33 C38 118.3(5) . . ?
C34 C33 C32 119.6(5) . . ?
C38 C33 C32 122.0(5) . . ?
C35 C34 C33 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.1(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.2(5) . . ?
C37 C36 C39 118.4(11) . . ?
C35 C36 C39 122.3(11) . . ?
C38 C37 C36 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C33 121.1(6) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C40 C39 C36 177.6(11) . . ?
C39 C40 C41 176.7(6) . . ?
C42 C41 C46 118.4(5) . . ?
C42 C41 C40 117.9(7) . . ?
C46 C41 C40 123.6(7) . . ?
C43 C42 C41 121.1(6) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.0(6) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 120.1(5) . . ?
C45 C46 C47 119.1(5) . . ?
C41 C46 C47 120.5(5) . . ?
O4 C47 O3 123.7(7) . . ?
O4 C47 C46 125.2(7) . . ?
O3 C47 C46 111.0(6) . . ?
C47 O3 C48 118.7(7) . . ?
O3 C48 C49 110.1(9) . . ?
O3 C48 H48A 109.6 . . ?
C49 C48 H48A 109.6 . . ?
O3 C48 H48B 109.6 . . ?
C49 C48 H48B 109.6 . . ?
H48A C48 H48B 108.2 . . ?
C54 C49 C50 118.1(11) . . ?
C54 C49 C48 122.4(12) . . ?
C50 C49 C48 119.5(10) . . ?
F6 C50 C49 118.8(10) . . ?
F6 C50 C51 121.4(12) . . ?
C49 C50 C51 119.8(11) . . ?
C52 C51 F7 122.4(13) . . ?
C52 C51 C50 120.2(13) . . ?
F7 C51 C50 117.0(12) . . ?
C51 C52 F8 123.4(16) . . ?
C51 C52 C53 122.2(12) . . ?
F8 C52 C53 114.2(15) . . ?
F9 C53 C52 123.7(15) . . ?
F9 C53 C54 119.5(15) . . ?
C52 C53 C54 116.6(11) . . ?
F10 C54 C49 122.2(12) . . ?
F10 C54 C53 114.9(12) . . ?
C49 C54 C53 122.8(12) . . ?
C81 P1 C61 104.5(3) . . ?
C81 P1 C71 102.6(3) . . ?
C61 P1 C71 106.4(3) . . ?
C81 P1 Pt1 118.0(2) . . ?
C61 P1 Pt1 113.5(2) . . ?
C71 P1 Pt1 110.6(2) . . ?
C62 C61 P1 116.2(4) . . ?
C62 C61 H61A 108.2 . . ?
P1 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
P1 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
C61 C62 C63 113.1(5) . . ?
C61 C62 H62A 109.0 . . ?
C63 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
C63 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C62 C63 C64 111.3(6) . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63B 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C72 C71 P1 112.9(4) . . ?
C72 C71 H71A 109.0 . . ?
P1 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
P1 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 C73 114.7(6) . . ?
C71 C72 H72A 108.6 . . ?
C73 C72 H72A 108.6 . . ?
C71 C72 H72B 108.6 . . ?
C73 C72 H72B 108.6 . . ?
H72A C72 H72B 107.6 . . ?
C74 C73 C72 114.0(7) . . ?
C74 C73 H73A 108.8 . . ?
C72 C73 H73A 108.8 . . ?
C74 C73 H73B 108.8 . . ?
C72 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C82 C81 P1 117.6(4) . . ?
C82 C81 H81A 107.9 . . ?
P1 C81 H81A 107.9 . . ?
C82 C81 H81B 107.9 . . ?
P1 C81 H81B 107.9 . . ?
H81A C81 H81B 107.2 . . ?
C81 C82 C83 111.1(6) . . ?
C81 C82 H82A 109.4 . . ?
C83 C82 H82A 109.4 . . ?
C81 C82 H82B 109.4 . . ?
C83 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
C84 C83 C82 112.9(8) . . ?
C84 C83 H83A 109.0 . . ?
C82 C83 H83A 109.0 . . ?
C84 C83 H83B 109.0 . . ?
C82 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C101 P2 C111 106.3(4) . . ?
C01A P2 C11A 104.2(9) . . ?
C01A P2 C91A 106.0(9) . . ?
C11A P2 C91A 103.3(9) . . ?
C101 P2 C91 106.8(5) . . ?
C111 P2 C91 102.6(4) . . ?
C92 C91 H91A 108.5 . . ?
C92 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
C91 C92 C93 113.4(7) . . ?
C91 C92 H92A 108.9 . . ?
C93 C92 H92A 108.9 . . ?
C91 C92 H92B 108.9 . . ?
C93 C92 H92B 108.9 . . ?
H92A C92 H92B 107.7 . . ?
C92 C93 C94 108.9(9) . . ?
C92 C93 H93A 109.9 . . ?
C94 C93 H93A 109.9 . . ?
C92 C93 H93B 109.9 . . ?
C94 C93 H93B 109.9 . . ?
H93A C93 H93B 108.3 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C102 C101 H10A 108.9 . . ?
C102 C101 H10B 108.9 . . ?
H10A C101 H10B 107.7 . . ?
C101 C102 C103 111.1(9) . . ?
C101 C102 H10H 109.4 . . ?
C103 C102 H10H 109.4 . . ?
C101 C102 H10I 109.4 . . ?
C103 C102 H10I 109.4 . . ?
H10H C102 H10I 108.0 . . ?
C104 C103 C102 114.0(10) . . ?
C104 C103 H10C 108.8 . . ?
C102 C103 H10C 108.8 . . ?
C104 C103 H10D 108.8 . . ?
C102 C103 H10D 108.8 . . ?
H10C C103 H10D 107.7 . . ?
C103 C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C103 C104 H10G 109.5 . . ?
H10E C104 H10G 109.5 . . ?
H10F C104 H10G 109.5 . . ?
C112 C111 H11H 107.3 . . ?
C112 C111 H11I 107.3 . . ?
H11H C111 H11I 106.9 . . ?
C111 C112 C113 111.4(8) . . ?
C111 C112 H11A 109.3 . . ?
C113 C112 H11A 109.3 . . ?
C111 C112 H11B 109.3 . . ?
C113 C112 H11B 109.3 . . ?
H11A C112 H11B 108.0 . . ?
C114 C113 C112 114.9(9) . . ?
C114 C113 H11C 108.5 . . ?
C112 C113 H11C 108.5 . . ?
C114 C113 H11D 108.5 . . ?
C112 C113 H11D 108.5 . . ?
H11C C113 H11D 107.5 . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C113 C114 H11G 109.5 . . ?
H11E C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
C92A C91A H91C 108.6 . . ?
C92A C91A H91D 108.6 . . ?
H91C C91A H91D 107.6 . . ?
C91A C92A C93A 113.8(14) . . ?
C91A C92A H92C 108.8 . . ?
C93A C92A H92C 108.8 . . ?
C91A C92A H92D 108.8 . . ?
C93A C92A H92D 108.8 . . ?
H92C C92A H92D 107.7 . . ?
C92A C93A C94A 110.1(14) . . ?
C92A C93A H93C 109.6 . . ?
C94A C93A H93C 109.6 . . ?
C92A C93A H93D 109.6 . . ?
C94A C93A H93D 109.6 . . ?
H93C C93A H93D 108.2 . . ?
C93A C94A H94D 109.5 . . ?
C93A C94A H94E 109.5 . . ?
H94D C94A H94E 109.5 . . ?
C93A C94A H94F 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C02A C01A H01A 108.4 . . ?
C02A C01A H01B 108.4 . . ?
H01A C01A H01B 107.4 . . ?
C01A C02A C03A 113.6(16) . . ?
C01A C02A H02A 108.8 . . ?
C03A C02A H02A 108.8 . . ?
C01A C02A H02B 108.8 . . ?
C03A C02A H02B 108.8 . . ?
H02A C02A H02B 107.7 . . ?
C04A C03A C02A 113.7(16) . . ?
C04A C03A H03A 108.8 . . ?
C02A C03A H03A 108.8 . . ?
C04A C03A H03B 108.8 . . ?
C02A C03A H03B 108.8 . . ?
H03A C03A H03B 107.7 . . ?
C03A C04A H04A 109.5 . . ?
C03A C04A H04B 109.5 . . ?
H04A C04A H04B 109.5 . . ?
C03A C04A H04C 109.5 . . ?
H04A C04A H04C 109.5 . . ?
H04B C04A H04C 109.5 . . ?
C12A C11A H11J 108.3 . . ?
C12A C11A H11K 108.3 . . ?
H11J C11A H11K 107.4 . . ?
C11A C12A C13A 111.0(15) . . ?
C11A C12A H12A 109.4 . . ?
C13A C12A H12A 109.4 . . ?
C11A C12A H12B 109.4 . . ?
C13A C12A H12B 109.4 . . ?
H12A C12A H12B 108.0 . . ?
C14A C13A C12A 113.5(16) . . ?
C14A C13A H13A 108.9 . . ?
C12A C13A H13A 108.9 . . ?
C14A C13A H13B 108.9 . . ?
C12A C13A H13B 108.9 . . ?
H13A C13A H13B 107.7 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?

_refine_diff_density_max         2.393
_refine_diff_density_min         -2.812
_refine_diff_density_rms         0.111







####################################################################### 
# 
# 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_WM02173
_database_code_depnum_ccdc_archive 'CCDC 1967996'
loop_
_audit_author_name
_audit_author_address
'Peter Mueller'
;MIT
United States of America
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT213_WM02173             
;
PROBLEM: Atom C119            has ADP max/min Ratio .....        4.7 prolat
RESPONSE: Both crystallographically independent molecules 
          show whole-molecule disorder. Similarity ADP and roigid-bond 
          restraints were applied to all atoms. Nevertheless, some thermal 
          ellipsoids are sill somewhat elongated. For a structure of this 
          complexity, this can be expected and accepted.
;
_vrf_PLAT910_WM02173G2           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         33 Note  
RESPONSE: Beamstop may have been slightly misaligned.
;
_vrf_PLAT936_WM02173G2           
;
PROBLEM: The Embedded .res File Includes a DAMP Command .        3.0 Report
RESPONSE: Mild shift-limiting restraints were necessary to achieve
          convergence.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H74 F10 O4 P2 Pt'
_chemical_formula_weight         1450.34

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'
F F 0.0171 0.0103 '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                   17.9125(8)
_cell_length_b                   21.0950(10)
_cell_length_c                   21.0976(8)
_cell_angle_alpha                60.1816(13)
_cell_angle_beta                 89.8948(15)
_cell_angle_gamma                76.3364(17)
_cell_volume                     6657.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9598
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             2944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    2.231
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3727
_exptl_absorpt_correction_T_max  0.4604
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube, Triumph monochromator'
_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            444239
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.752
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             32919
_reflns_number_gt                27498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²+43.9932P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         32919
_refine_ls_number_parameters     3184
_refine_ls_number_restraints     12882
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.7118(3) 0.2455(2) 0.5096(2) 0.03356(17) Uani 0.512(4) 1 d D U P A 1
C1 C 0.7206(7) 0.2823(7) 0.5798(5) 0.0358(17) Uani 0.512(4) 1 d D U P A 1
C2 C 0.7276(10) 0.3028(9) 0.6231(7) 0.039(2) Uani 0.512(4) 1 d D U P A 1
C3 C 0.7473(7) 0.3226(7) 0.6760(6) 0.0413(18) Uani 0.512(4) 1 d D U P A 1
C4 C 0.8040(8) 0.2723(8) 0.7367(7) 0.034(2) Uani 0.512(4) 1 d D U P A 1
H4 H 0.830387 0.224242 0.743495 0.041 Uiso 0.512(4) 1 calc R U P A 1
C5 C 0.8224(9) 0.2921(8) 0.7874(8) 0.036(2) Uani 0.512(4) 1 d D U P A 1
H5 H 0.860857 0.257128 0.828776 0.043 Uiso 0.512(4) 1 calc R U P A 1
C6 C 0.7851(8) 0.3623(7) 0.7783(7) 0.0360(19) Uani 0.512(4) 1 d D U P A 1
C7 C 0.7269(8) 0.4120(7) 0.7187(7) 0.046(2) Uani 0.512(4) 1 d D U P A 1
H7 H 0.699692 0.459562 0.712730 0.055 Uiso 0.512(4) 1 calc R U P A 1
C8 C 0.7085(8) 0.3923(7) 0.6680(7) 0.046(2) Uani 0.512(4) 1 d D U P A 1
H8 H 0.669110 0.426786 0.627314 0.055 Uiso 0.512(4) 1 calc R U P A 1
C9 C 0.8048(10) 0.3863(8) 0.8278(7) 0.032(2) Uani 0.512(4) 1 d D U P A 1
C10 C 0.8181(13) 0.4031(13) 0.8721(10) 0.0312(18) Uani 0.512(4) 1 d D U P A 1
C11 C 0.837(3) 0.431(2) 0.9185(12) 0.0286(15) Uani 0.512(4) 1 d D U P A 1
C12 C 0.8834(13) 0.4815(11) 0.8916(9) 0.030(2) Uani 0.512(4) 1 d D U P A 1
H12 H 0.899030 0.496896 0.844145 0.036 Uiso 0.512(4) 1 calc R U P A 1
C13 C 0.9068(10) 0.5098(9) 0.9330(10) 0.032(2) Uani 0.512(4) 1 d D U P A 1
H13 H 0.936478 0.545584 0.913384 0.039 Uiso 0.512(4) 1 calc R U P A 1
C14 C 0.8863(10) 0.4855(9) 1.0031(10) 0.032(2) Uani 0.512(4) 1 d D U P A 1
H14 H 0.901729 0.504956 1.031482 0.039 Uiso 0.512(4) 1 calc R U P A 1
C15 C 0.8439(11) 0.4334(10) 1.0317(8) 0.031(2) Uani 0.512(4) 1 d D U P A 1
H15 H 0.832336 0.415560 1.080685 0.037 Uiso 0.512(4) 1 calc R U P A 1
C16 C 0.817(2) 0.4059(18) 0.9899(11) 0.0286(15) Uani 0.512(4) 1 d D U P A 1
C17 C 0.7735(9) 0.3484(8) 1.0277(7) 0.0301(17) Uani 0.512(4) 1 d D U P A 1
O1 O 0.7570(11) 0.3274(10) 1.0892(7) 0.034(3) Uani 0.512(4) 1 d D U P A 1
O2 O 0.7541(9) 0.3212(9) 0.9857(8) 0.032(2) Uani 0.512(4) 1 d D U P A 1
C18 C 0.7107(10) 0.2646(9) 1.0199(7) 0.0376(19) Uani 0.512(4) 1 d D U P A 1
H18A H 0.663858 0.283910 1.036865 0.045 Uiso 0.512(4) 1 calc R U P A 1
H18B H 0.743227 0.217105 1.062446 0.045 Uiso 0.512(4) 1 calc R U P A 1
C19 C 0.6895(6) 0.2520(6) 0.9602(6) 0.0290(10) Uani 0.512(4) 1 d D U P A 1
C20 C 0.7298(7) 0.1919(7) 0.9517(7) 0.0396(18) Uani 0.512(4) 1 d D U P A 1
F1 F 0.7919(8) 0.1416(8) 1.0011(9) 0.044(3) Uani 0.512(4) 1 d D U P A 1
C21 C 0.7098(9) 0.1809(9) 0.8951(9) 0.0441(19) Uani 0.512(4) 1 d D U P A 1
F2 F 0.7513(11) 0.1216(10) 0.8911(13) 0.063(4) Uani 0.512(4) 1 d D U P A 1
C22 C 0.6465(9) 0.2313(8) 0.8442(8) 0.046(2) Uani 0.512(4) 1 d D U P A 1
F3 F 0.6249(12) 0.2223(9) 0.7885(8) 0.059(3) Uani 0.512(4) 1 d D U P A 1
C23 C 0.6036(7) 0.2910(7) 0.8492(7) 0.044(2) Uani 0.512(4) 1 d D U P A 1
F4 F 0.5419(7) 0.3402(6) 0.7987(6) 0.061(3) Uani 0.512(4) 1 d D U P A 1
C24 C 0.6262(7) 0.3017(7) 0.9053(7) 0.037(2) Uani 0.512(4) 1 d D U P A 1
F5 F 0.5809(6) 0.3615(6) 0.9081(7) 0.045(2) Uani 0.512(4) 1 d D U P A 1
C31 C 0.7031(7) 0.2081(8) 0.4407(6) 0.0300(17) Uani 0.512(4) 1 d D U P A 1
C32 C 0.6980(11) 0.1860(13) 0.3985(10) 0.0314(19) Uani 0.512(4) 1 d D U P A 1
C33 C 0.6859(18) 0.1684(19) 0.3422(12) 0.0307(16) Uani 0.512(4) 1 d D U P A 1
C34 C 0.6418(12) 0.1188(11) 0.3511(8) 0.0308(19) Uani 0.512(4) 1 d D U P A 1
H34 H 0.616441 0.098646 0.393578 0.037 Uiso 0.512(4) 1 calc R U P A 1
C35 C 0.6346(10) 0.0985(9) 0.2985(7) 0.0307(19) Uani 0.512(4) 1 d D U P A 1
H35 H 0.605099 0.064089 0.305472 0.037 Uiso 0.512(4) 1 calc R U P A 1
C36 C 0.6710(16) 0.1288(16) 0.2351(10) 0.0314(16) Uani 0.512(4) 1 d D U P A 1
C37 C 0.7124(8) 0.1803(8) 0.2243(6) 0.0310(19) Uani 0.512(4) 1 d D U P A 1
H37 H 0.734252 0.203444 0.179890 0.037 Uiso 0.512(4) 1 calc R U P A 1
C38 C 0.7221(8) 0.1981(8) 0.2785(7) 0.031(2) Uani 0.512(4) 1 d D U P A 1
H38 H 0.753637 0.230753 0.272335 0.037 Uiso 0.512(4) 1 calc R U P A 1
C39 C 0.6613(12) 0.1078(10) 0.1806(7) 0.0334(19) Uani 0.512(4) 1 d D U P A 1
C40 C 0.6511(11) 0.0913(10) 0.1357(9) 0.031(2) Uani 0.512(4) 1 d D U P A 1
C41 C 0.6400(6) 0.0645(8) 0.0862(7) 0.0316(17) Uani 0.512(4) 1 d D U P A 1
C42 C 0.7031(7) 0.0168(10) 0.0798(10) 0.0350(19) Uani 0.512(4) 1 d D U P A 1
H42 H 0.752522 0.005656 0.105046 0.042 Uiso 0.512(4) 1 calc R U P A 1
C43 C 0.6957(7) -0.0153(8) 0.0371(8) 0.036(2) Uani 0.512(4) 1 d D U P A 1
H43 H 0.739740 -0.048339 0.033696 0.044 Uiso 0.512(4) 1 calc R U P A 1
C44 C 0.6245(7) 0.0010(8) -0.0002(7) 0.0355(19) Uani 0.512(4) 1 d D U P A 1
H44 H 0.618950 -0.022358 -0.027848 0.043 Uiso 0.512(4) 1 calc R U P A 1
C45 C 0.5612(6) 0.0510(7) 0.0024(7) 0.0347(18) Uani 0.512(4) 1 d D U P A 1
H45 H 0.512923 0.063999 -0.025716 0.042 Uiso 0.512(4) 1 calc R U P A 1
C46 C 0.5670(5) 0.0832(7) 0.0461(7) 0.0323(16) Uani 0.512(4) 1 d D U P A 1
C47 C 0.4951(5) 0.1345(6) 0.0461(5) 0.0412(19) Uani 0.512(4) 1 d D U P A 1
O3 O 0.4349(5) 0.1545(9) 0.0085(7) 0.069(3) Uani 0.512(4) 1 d D U P A 1
O4 O 0.5006(6) 0.1584(6) 0.0930(6) 0.0406(19) Uani 0.512(4) 1 d D U P A 1
C48 C 0.4329(6) 0.2080(7) 0.0957(7) 0.0411(19) Uani 0.512(4) 1 d D U P A 1
H48A H 0.392020 0.181373 0.114476 0.049 Uiso 0.512(4) 1 calc R U P A 1
H48B H 0.412463 0.252609 0.045791 0.049 Uiso 0.512(4) 1 calc R U P A 1
C49 C 0.4564(4) 0.2329(4) 0.1469(5) 0.0323(16) Uani 0.512(4) 1 d D U P A 1
C50 C 0.4994(5) 0.2838(5) 0.1287(5) 0.0366(18) Uani 0.512(4) 1 d D U P A 1
F6 F 0.5215(7) 0.3132(6) 0.0607(5) 0.055(3) Uani 0.512(4) 1 d D U P A 1
C51 C 0.5212(8) 0.3052(7) 0.1751(6) 0.0405(19) Uani 0.512(4) 1 d D U P A 1
F7 F 0.5628(8) 0.3553(7) 0.1542(8) 0.063(3) Uani 0.512(4) 1 d D U P A 1
C52 C 0.4957(9) 0.2775(7) 0.2439(6) 0.0381(19) Uani 0.512(4) 1 d D U P A 1
F8 F 0.5160(10) 0.2963(8) 0.2918(7) 0.057(3) Uani 0.512(4) 1 d D U P A 1
C53 C 0.4537(8) 0.2253(7) 0.2646(5) 0.0329(18) Uani 0.512(4) 1 d D U P A 1
F9 F 0.4323(10) 0.1946(8) 0.3321(6) 0.051(3) Uani 0.512(4) 1 d D U P A 1
C54 C 0.4339(7) 0.2035(6) 0.2166(5) 0.0298(17) Uani 0.512(4) 1 d D U P A 1
F10 F 0.3936(6) 0.1516(5) 0.2399(6) 0.047(2) Uani 0.512(4) 1 d D U P A 1
P1 P 0.5997(4) 0.2183(4) 0.5549(4) 0.0341(11) Uani 0.512(4) 1 d D U P A 1
C61 C 0.5614(7) 0.1609(7) 0.5285(8) 0.044(2) Uani 0.512(4) 1 d D U P A 1
H61A H 0.549624 0.189137 0.474065 0.053 Uiso 0.512(4) 1 calc R U P A 1
H61B H 0.602999 0.113943 0.543043 0.053 Uiso 0.512(4) 1 calc R U P A 1
C62 C 0.4902(8) 0.1384(9) 0.5599(10) 0.060(3) Uani 0.512(4) 1 d D U P A 1
H62A H 0.446710 0.184942 0.540942 0.072 Uiso 0.512(4) 1 calc R U P A 1
H62B H 0.499737 0.114687 0.614166 0.072 Uiso 0.512(4) 1 calc R U P A 1
C63 C 0.4651(10) 0.0837(9) 0.5427(11) 0.067(3) Uani 0.512(4) 1 d D U P A 1
H63A H 0.412685 0.080473 0.556500 0.081 Uiso 0.512(4) 1 calc R U P A 1
H63B H 0.462482 0.103159 0.489086 0.081 Uiso 0.512(4) 1 calc R U P A 1
C64 C 0.5211(16) 0.0059(10) 0.5842(16) 0.096(6) Uani 0.512(4) 1 d D U P A 1
H64A H 0.503924 -0.028228 0.572357 0.144 Uiso 0.512(4) 1 calc R U P A 1
H64B H 0.572856 0.008956 0.570011 0.144 Uiso 0.512(4) 1 calc R U P A 1
H64C H 0.523122 -0.013701 0.637339 0.144 Uiso 0.512(4) 1 calc R U P A 1
C65 C 0.6106(7) 0.1672(6) 0.6563(4) 0.0318(19) Uani 0.512(4) 1 d D U P A 1
H65A H 0.613460 0.202846 0.673287 0.038 Uiso 0.512(4) 1 calc R U P A 1
H65B H 0.564194 0.148832 0.672948 0.038 Uiso 0.512(4) 1 calc R U P A 1
C66 C 0.6822(9) 0.1005(9) 0.6914(6) 0.056(3) Uani 0.512(4) 1 d D U P A 1
H66A H 0.728714 0.119486 0.677510 0.068 Uiso 0.512(4) 1 calc R U P A 1
H66B H 0.681159 0.067017 0.671364 0.068 Uiso 0.512(4) 1 calc R U P A 1
C67 C 0.6895(9) 0.0538(8) 0.7753(6) 0.057(3) Uani 0.512(4) 1 d D U P A 1
H67A H 0.743936 0.023285 0.795823 0.068 Uiso 0.512(4) 1 calc R U P A 1
H67B H 0.675297 0.088205 0.795064 0.068 Uiso 0.512(4) 1 calc R U P A 1
C68 C 0.6368(12) 0.0016(10) 0.7984(10) 0.081(5) Uani 0.512(4) 1 d D U P A 1
H68A H 0.642038 -0.028023 0.852376 0.121 Uiso 0.512(4) 1 calc R U P A 1
H68B H 0.582929 0.031973 0.778557 0.121 Uiso 0.512(4) 1 calc R U P A 1
H68C H 0.651446 -0.032832 0.779316 0.121 Uiso 0.512(4) 1 calc R U P A 1
C69 C 0.5224(6) 0.3051(6) 0.5254(6) 0.046(2) Uani 0.512(4) 1 d D U P A 1
H69A H 0.479686 0.291562 0.554868 0.056 Uiso 0.512(4) 1 calc R U P A 1
H69B H 0.542637 0.338407 0.537158 0.056 Uiso 0.512(4) 1 calc R U P A 1
C70 C 0.4895(8) 0.3497(9) 0.4455(6) 0.063(3) Uani 0.512(4) 1 d D U P A 1
H70A H 0.471722 0.315141 0.433912 0.075 Uiso 0.512(4) 1 calc R U P A 1
H70B H 0.442776 0.389532 0.439166 0.075 Uiso 0.512(4) 1 calc R U P A 1
C71 C 0.5388(8) 0.3874(9) 0.3889(7) 0.063(3) Uani 0.512(4) 1 d D U P A 1
H71A H 0.575244 0.349299 0.381190 0.075 Uiso 0.512(4) 1 calc R U P A 1
H71B H 0.569516 0.410597 0.406136 0.075 Uiso 0.512(4) 1 calc R U P A 1
C72 C 0.4876(11) 0.4480(10) 0.3171(8) 0.075(5) Uani 0.512(4) 1 d D U P A 1
H72A H 0.520061 0.472786 0.279882 0.113 Uiso 0.512(4) 1 calc R U P A 1
H72B H 0.457738 0.424684 0.300030 0.113 Uiso 0.512(4) 1 calc R U P A 1
H72C H 0.452024 0.485834 0.324916 0.113 Uiso 0.512(4) 1 calc R U P A 1
P2 P 0.8222(4) 0.2755(4) 0.4632(3) 0.0514(13) Uani 0.512(4) 1 d D U P A 1
C81 C 0.9045(6) 0.1919(6) 0.5029(5) 0.046(2) Uani 0.512(4) 1 d D U P A 1
H81A H 0.899460 0.162074 0.479612 0.055 Uiso 0.512(4) 1 calc R U P A 1
H81B H 0.952032 0.208937 0.489032 0.055 Uiso 0.512(4) 1 calc R U P A 1
C82 C 0.9164(8) 0.1392(7) 0.5856(5) 0.048(2) Uani 0.512(4) 1 d D U P A 1
H82A H 0.867702 0.125081 0.601153 0.058 Uiso 0.512(4) 1 calc R U P A 1
H82B H 0.928199 0.166143 0.609888 0.058 Uiso 0.512(4) 1 calc R U P A 1
C83 C 0.9814(8) 0.0678(6) 0.6106(6) 0.052(2) Uani 0.512(4) 1 d D U P A 1
H83A H 1.028788 0.082140 0.590863 0.063 Uiso 0.512(4) 1 calc R U P A 1
H83B H 0.967240 0.038601 0.589782 0.063 Uiso 0.512(4) 1 calc R U P A 1
C84 C 0.9989(12) 0.0175(9) 0.6941(6) 0.065(4) Uani 0.512(4) 1 d D U P A 1
H84A H 1.041351 -0.027680 0.707113 0.097 Uiso 0.512(4) 1 calc R U P A 1
H84B H 1.014151 0.045729 0.714959 0.097 Uiso 0.512(4) 1 calc R U P A 1
H84C H 0.952576 0.002172 0.713878 0.097 Uiso 0.512(4) 1 calc R U P A 1
C85 C 0.8188(7) 0.3137(7) 0.3633(4) 0.051(2) Uani 0.512(4) 1 d D U P A 1
H85A H 0.863958 0.334369 0.347063 0.061 Uiso 0.512(4) 1 calc R U P A 1
H85B H 0.824443 0.271164 0.354185 0.061 Uiso 0.512(4) 1 calc R U P A 1
C86 C 0.7466(8) 0.3746(8) 0.3164(5) 0.050(2) Uani 0.512(4) 1 d D U P A 1
H86A H 0.743353 0.419860 0.320500 0.060 Uiso 0.512(4) 1 calc R U P A 1
H86B H 0.700556 0.356200 0.334818 0.060 Uiso 0.512(4) 1 calc R U P A 1
C87 C 0.7457(9) 0.3968(9) 0.2354(6) 0.058(3) Uani 0.512(4) 1 d D U P A 1
H87A H 0.789727 0.418311 0.215819 0.070 Uiso 0.512(4) 1 calc R U P A 1
H87B H 0.751824 0.351116 0.231318 0.070 Uiso 0.512(4) 1 calc R U P A 1
C88 C 0.6703(10) 0.4546(11) 0.1906(8) 0.076(4) Uani 0.512(4) 1 d D U P A 1
H88A H 0.670553 0.468333 0.138849 0.114 Uiso 0.512(4) 1 calc R U P A 1
H88B H 0.626886 0.432954 0.209611 0.114 Uiso 0.512(4) 1 calc R U P A 1
H88C H 0.664722 0.500032 0.194139 0.114 Uiso 0.512(4) 1 calc R U P A 1
C89 C 0.8408(8) 0.3496(7) 0.4770(8) 0.0545(19) Uani 0.512(4) 1 d D U P A 1
H89A H 0.794266 0.393599 0.454266 0.065 Uiso 0.512(4) 1 calc R U P A 1
H89B H 0.846897 0.330250 0.530702 0.065 Uiso 0.512(4) 1 calc R U P A 1
C90 C 0.9093(8) 0.3770(7) 0.4475(7) 0.048(2) Uani 0.512(4) 1 d D U P A 1
H90A H 0.899353 0.404939 0.392948 0.058 Uiso 0.512(4) 1 calc R U P A 1
H90B H 0.954611 0.332566 0.463370 0.058 Uiso 0.512(4) 1 calc R U P A 1
C91 C 0.9292(8) 0.4281(7) 0.4717(8) 0.049(3) Uani 0.512(4) 1 d D U P A 1
H91A H 0.982715 0.431309 0.462289 0.059 Uiso 0.512(4) 1 calc R U P A 1
H91B H 0.928399 0.404497 0.525535 0.059 Uiso 0.512(4) 1 calc R U P A 1
C92 C 0.8756(10) 0.5076(7) 0.4339(9) 0.053(3) Uani 0.512(4) 1 d D U P A 1
H92A H 0.892519 0.536848 0.452627 0.079 Uiso 0.512(4) 1 calc R U P A 1
H92B H 0.876998 0.532181 0.380576 0.079 Uiso 0.512(4) 1 calc R U P A 1
H92C H 0.822582 0.505320 0.443938 0.079 Uiso 0.512(4) 1 calc R U P A 1
Pt1A Pt 0.7060(3) 0.2479(2) 0.5093(2) 0.03356(17) Uani 0.488(4) 1 d D U P A 2
C1A C 0.7192(7) 0.2757(6) 0.5857(5) 0.0358(19) Uani 0.488(4) 1 d D U P A 2
C2A C 0.7267(10) 0.2919(9) 0.6324(7) 0.037(2) Uani 0.488(4) 1 d D U P A 2
C3A C 0.7443(7) 0.3130(6) 0.6847(5) 0.0351(17) Uani 0.488(4) 1 d D U P A 2
C4A C 0.8139(8) 0.2747(8) 0.7324(8) 0.037(2) Uani 0.488(4) 1 d D U P A 2
H4A H 0.849353 0.235077 0.729585 0.045 Uiso 0.488(4) 1 calc R U P A 2
C5A C 0.8323(9) 0.2932(9) 0.7839(9) 0.037(2) Uani 0.488(4) 1 d D U P A 2
H5A H 0.879747 0.265786 0.816388 0.044 Uiso 0.488(4) 1 calc R U P A 2
C6A C 0.7819(8) 0.3515(8) 0.7882(7) 0.0358(19) Uani 0.488(4) 1 d D U P A 2
C7A C 0.7112(7) 0.3892(7) 0.7418(6) 0.034(2) Uani 0.488(4) 1 d D U P A 2
H7A H 0.675585 0.428423 0.745047 0.041 Uiso 0.488(4) 1 calc R U P A 2
C8A C 0.6925(7) 0.3698(7) 0.6908(6) 0.0339(19) Uani 0.488(4) 1 d D U P A 2
H8A H 0.644020 0.395610 0.659867 0.041 Uiso 0.488(4) 1 calc R U P A 2
C9A C 0.8003(10) 0.3762(9) 0.8375(8) 0.035(2) Uani 0.488(4) 1 d D U P A 2
C10A C 0.8181(14) 0.4009(14) 0.8735(11) 0.0318(19) Uani 0.488(4) 1 d D U P A 2
C11A C 0.835(3) 0.429(2) 0.9197(12) 0.0295(16) Uani 0.488(4) 1 d D U P A 2
C12A C 0.8732(14) 0.4872(12) 0.8902(10) 0.031(2) Uani 0.488(4) 1 d D U P A 2
H12A H 0.886720 0.505129 0.841799 0.037 Uiso 0.488(4) 1 calc R U P A 2
C13A C 0.8912(11) 0.5186(10) 0.9306(10) 0.033(2) Uani 0.488(4) 1 d D U P A 2
H13A H 0.918033 0.556822 0.910399 0.039 Uiso 0.488(4) 1 calc R U P A 2
C14A C 0.8699(11) 0.4940(10) 1.0004(10) 0.032(2) Uani 0.488(4) 1 d D U P A 2
H14A H 0.881968 0.515536 1.028061 0.039 Uiso 0.488(4) 1 calc R U P A 2
C15A C 0.8314(12) 0.4388(11) 1.0298(9) 0.030(2) Uani 0.488(4) 1 d D U P A 2
H15A H 0.815385 0.423684 1.077037 0.036 Uiso 0.488(4) 1 calc R U P A 2
C16A C 0.815(2) 0.4040(19) 0.9911(11) 0.0287(16) Uani 0.488(4) 1 d D U P A 2
C17A C 0.7749(10) 0.3438(8) 1.0299(8) 0.0308(18) Uani 0.488(4) 1 d D U P A 2
O1A O 0.7724(11) 0.3115(10) 1.0956(7) 0.032(3) Uani 0.488(4) 1 d D U P A 2
O2A O 0.7414(10) 0.3281(9) 0.9837(8) 0.0304(19) Uani 0.488(4) 1 d D U P A 2
C18A C 0.7015(11) 0.2690(10) 1.0204(7) 0.0360(18) Uani 0.488(4) 1 d D U P A 2
H18C H 0.653437 0.287723 1.036266 0.043 Uiso 0.488(4) 1 calc R U P A 2
H18D H 0.735318 0.223845 1.064088 0.043 Uiso 0.488(4) 1 calc R U P A 2
C19A C 0.6835(7) 0.2506(6) 0.9642(6) 0.0290(10) Uani 0.488(4) 1 d D U P A 2
C20A C 0.7314(7) 0.1959(7) 0.9524(7) 0.0389(18) Uani 0.488(4) 1 d D U P A 2
F1A F 0.8000(8) 0.1558(9) 0.9950(11) 0.047(3) Uani 0.488(4) 1 d D U P A 2
C21A C 0.7130(9) 0.1800(10) 0.8989(10) 0.0436(19) Uani 0.488(4) 1 d D U P A 2
F2A F 0.7628(11) 0.1267(10) 0.8911(13) 0.057(3) Uani 0.488(4) 1 d D U P A 2
C22A C 0.6429(9) 0.2192(9) 0.8549(8) 0.044(2) Uani 0.488(4) 1 d D U P A 2
F3A F 0.6233(12) 0.2043(9) 0.8030(8) 0.061(4) Uani 0.488(4) 1 d D U P A 2
C23A C 0.5927(7) 0.2739(8) 0.8628(7) 0.042(2) Uani 0.488(4) 1 d D U P A 2
F4A F 0.5256(6) 0.3152(7) 0.8178(7) 0.057(3) Uani 0.488(4) 1 d D U P A 2
C24A C 0.6127(7) 0.2880(7) 0.9172(7) 0.034(2) Uani 0.488(4) 1 d D U P A 2
F5A F 0.5621(7) 0.3433(6) 0.9233(7) 0.044(3) Uani 0.488(4) 1 d D U P A 2
C31A C 0.6962(8) 0.2125(8) 0.4384(6) 0.0315(17) Uani 0.488(4) 1 d D U P A 2
C32A C 0.6918(12) 0.1924(13) 0.3943(10) 0.031(2) Uani 0.488(4) 1 d D U P A 2
C33A C 0.6904(19) 0.168(2) 0.3419(14) 0.0312(16) Uani 0.488(4) 1 d D U P A 2
C34A C 0.6363(12) 0.1294(11) 0.3421(8) 0.0312(19) Uani 0.488(4) 1 d D U P A 2
H34A H 0.605673 0.113583 0.381160 0.037 Uiso 0.488(4) 1 calc R U P A 2
C35A C 0.6266(10) 0.1140(9) 0.2864(7) 0.0309(19) Uani 0.488(4) 1 d D U P A 2
H35A H 0.588076 0.089787 0.286455 0.037 Uiso 0.488(4) 1 calc R U P A 2
C36A C 0.6736(16) 0.1341(17) 0.2299(11) 0.0320(17) Uani 0.488(4) 1 d D U P A 2
C37A C 0.7323(8) 0.1652(9) 0.2329(7) 0.033(2) Uani 0.488(4) 1 d D U P A 2
H37A H 0.767925 0.173941 0.197967 0.039 Uiso 0.488(4) 1 calc R U P A 2
C38A C 0.7395(8) 0.1838(9) 0.2872(7) 0.031(2) Uani 0.488(4) 1 d D U P A 2
H38A H 0.778294 0.207803 0.286994 0.038 Uiso 0.488(4) 1 calc R U P A 2
C39A C 0.6623(13) 0.1145(12) 0.1745(8) 0.0323(19) Uani 0.488(4) 1 d D U P A 2
C40A C 0.6465(11) 0.1029(10) 0.1271(8) 0.032(2) Uani 0.488(4) 1 d D U P A 2
C41A C 0.6295(7) 0.0834(8) 0.0730(7) 0.0311(18) Uani 0.488(4) 1 d D U P A 2
C42A C 0.6837(8) 0.0262(10) 0.0707(10) 0.036(2) Uani 0.488(4) 1 d D U P A 2
H42A H 0.730181 0.001311 0.104676 0.043 Uiso 0.488(4) 1 calc R U P A 2
C43A C 0.6725(8) 0.0038(9) 0.0203(8) 0.038(2) Uani 0.488(4) 1 d D U P A 2
H43A H 0.710525 -0.036197 0.020357 0.046 Uiso 0.488(4) 1 calc R U P A 2
C44A C 0.6060(7) 0.0402(8) -0.0295(7) 0.037(2) Uani 0.488(4) 1 d D U P A 2
H44A H 0.597866 0.025286 -0.064105 0.044 Uiso 0.488(4) 1 calc R U P A 2
C45A C 0.5509(7) 0.0982(8) -0.0296(7) 0.0353(19) Uani 0.488(4) 1 d D U P A 2
H45A H 0.505437 0.123302 -0.064825 0.042 Uiso 0.488(4) 1 calc R U P A 2
C46A C 0.5609(6) 0.1208(7) 0.0215(6) 0.0314(17) Uani 0.488(4) 1 d D U P A 2
C47A C 0.4957(5) 0.1812(6) 0.0165(5) 0.038(2) Uani 0.488(4) 1 d D U P A 2
O3A O 0.4432(7) 0.2183(9) -0.0325(6) 0.075(4) Uani 0.488(4) 1 d D U P A 2
O4A O 0.5010(6) 0.1918(6) 0.0732(5) 0.0362(19) Uani 0.488(4) 1 d D U P A 2
C48A C 0.4384(6) 0.2455(7) 0.0761(6) 0.0376(19) Uani 0.488(4) 1 d D U P A 2
H48C H 0.392733 0.225016 0.088783 0.045 Uiso 0.488(4) 1 calc R U P A 2
H48D H 0.424059 0.292819 0.027328 0.045 Uiso 0.488(4) 1 calc R U P A 2
C49A C 0.4623(5) 0.2624(4) 0.1337(5) 0.0306(16) Uani 0.488(4) 1 d D U P A 2
C50A C 0.5087(5) 0.3099(5) 0.1200(5) 0.0341(18) Uani 0.488(4) 1 d D U P A 2
F6A F 0.5339(7) 0.3409(6) 0.0534(5) 0.053(3) Uani 0.488(4) 1 d D U P A 2
C51A C 0.5309(8) 0.3277(7) 0.1688(6) 0.0379(19) Uani 0.488(4) 1 d D U P A 2
F7A F 0.5770(8) 0.3741(7) 0.1521(8) 0.059(3) Uani 0.488(4) 1 d D U P A 2
C52A C 0.5070(8) 0.2952(7) 0.2380(6) 0.0345(19) Uani 0.488(4) 1 d D U P A 2
F8A F 0.5271(10) 0.3143(8) 0.2855(7) 0.050(3) Uani 0.488(4) 1 d D U P A 2
C53A C 0.4619(8) 0.2463(7) 0.2553(6) 0.0309(18) Uani 0.488(4) 1 d D U P A 2
F9A F 0.4381(10) 0.2165(8) 0.3217(6) 0.044(3) Uani 0.488(4) 1 d D U P A 2
C54A C 0.4394(7) 0.2298(7) 0.2035(5) 0.0301(17) Uani 0.488(4) 1 d D U P A 2
F10A F 0.3942(6) 0.1824(5) 0.2211(6) 0.042(2) Uani 0.488(4) 1 d D U P A 2
P1A P 0.6035(4) 0.2048(4) 0.5653(4) 0.0349(11) Uani 0.488(4) 1 d D U P A 2
C61A C 0.5739(8) 0.1412(7) 0.5414(8) 0.044(2) Uani 0.488(4) 1 d D U P A 2
H61C H 0.560425 0.168284 0.487180 0.052 Uiso 0.488(4) 1 calc R U P A 2
H61D H 0.618961 0.097001 0.555581 0.052 Uiso 0.488(4) 1 calc R U P A 2
C62A C 0.5063(8) 0.1122(8) 0.5763(10) 0.056(3) Uani 0.488(4) 1 d D U P A 2
H62C H 0.459937 0.156158 0.558288 0.067 Uiso 0.488(4) 1 calc R U P A 2
H62D H 0.517631 0.089577 0.630266 0.067 Uiso 0.488(4) 1 calc R U P A 2
C63A C 0.4862(10) 0.0537(8) 0.5620(11) 0.063(3) Uani 0.488(4) 1 d D U P A 2
H63C H 0.435016 0.047010 0.577340 0.076 Uiso 0.488(4) 1 calc R U P A 2
H63D H 0.483141 0.071694 0.508648 0.076 Uiso 0.488(4) 1 calc R U P A 2
C64A C 0.5474(15) -0.0214(10) 0.6047(17) 0.095(6) Uani 0.488(4) 1 d D U P A 2
H64D H 0.534152 -0.058713 0.595301 0.143 Uiso 0.488(4) 1 calc R U P A 2
H64E H 0.597952 -0.014767 0.589040 0.143 Uiso 0.488(4) 1 calc R U P A 2
H64F H 0.549925 -0.039401 0.657592 0.143 Uiso 0.488(4) 1 calc R U P A 2
C65A C 0.6285(7) 0.1483(7) 0.6668(5) 0.037(2) Uani 0.488(4) 1 d D U P A 2
H65C H 0.636044 0.181964 0.684772 0.044 Uiso 0.488(4) 1 calc R U P A 2
H65D H 0.584548 0.127915 0.688801 0.044 Uiso 0.488(4) 1 calc R U P A 2
C66A C 0.7012(9) 0.0828(8) 0.6928(6) 0.044(3) Uani 0.488(4) 1 d D U P A 2
H66C H 0.736170 0.096386 0.654507 0.053 Uiso 0.488(4) 1 calc R U P A 2
H66D H 0.686800 0.037630 0.699315 0.053 Uiso 0.488(4) 1 calc R U P A 2
C67A C 0.7445(7) 0.0630(8) 0.7656(6) 0.045(3) Uani 0.488(4) 1 d D U P A 2
H67C H 0.794997 0.025262 0.777019 0.053 Uiso 0.488(4) 1 calc R U P A 2
H67D H 0.754639 0.109135 0.761151 0.053 Uiso 0.488(4) 1 calc R U P A 2
C68A C 0.6963(10) 0.0309(9) 0.8272(7) 0.051(3) Uani 0.488(4) 1 d D U P A 2
H68D H 0.724122 0.018308 0.873657 0.076 Uiso 0.488(4) 1 calc R U P A 2
H68E H 0.646599 0.068645 0.815981 0.076 Uiso 0.488(4) 1 calc R U P A 2
H68F H 0.686865 -0.015039 0.831813 0.076 Uiso 0.488(4) 1 calc R U P A 2
C69A C 0.5160(6) 0.2769(6) 0.5514(6) 0.046(2) Uani 0.488(4) 1 d D U P A 2
H69C H 0.477068 0.251200 0.578943 0.055 Uiso 0.488(4) 1 calc R U P A 2
H69D H 0.528122 0.305954 0.573313 0.055 Uiso 0.488(4) 1 calc R U P A 2
C70A C 0.4800(8) 0.3319(7) 0.4731(7) 0.050(3) Uani 0.488(4) 1 d D U P A 2
H70C H 0.424100 0.352823 0.472283 0.060 Uiso 0.488(4) 1 calc R U P A 2
H70D H 0.484139 0.304099 0.446220 0.060 Uiso 0.488(4) 1 calc R U P A 2
C71A C 0.5158(9) 0.3968(8) 0.4329(8) 0.059(3) Uani 0.488(4) 1 d D U P A 2
H71C H 0.569837 0.377065 0.427325 0.071 Uiso 0.488(4) 1 calc R U P A 2
H71D H 0.517297 0.421519 0.462082 0.071 Uiso 0.488(4) 1 calc R U P A 2
C72A C 0.4704(11) 0.4542(8) 0.3579(8) 0.063(4) Uani 0.488(4) 1 d D U P A 2
H72D H 0.494802 0.495853 0.332823 0.094 Uiso 0.488(4) 1 calc R U P A 2
H72E H 0.469612 0.429954 0.328681 0.094 Uiso 0.488(4) 1 calc R U P A 2
H72F H 0.417135 0.474355 0.363396 0.094 Uiso 0.488(4) 1 calc R U P A 2
P2A P 0.8108(4) 0.2848(4) 0.4561(3) 0.0461(11) Uani 0.488(4) 1 d D U P A 2
C81A C 0.8934(6) 0.2028(6) 0.4781(6) 0.047(2) Uani 0.488(4) 1 d D U P A 2
H81C H 0.874778 0.165306 0.471950 0.056 Uiso 0.488(4) 1 calc R U P A 2
H81D H 0.931200 0.219809 0.443120 0.056 Uiso 0.488(4) 1 calc R U P A 2
C82A C 0.9336(8) 0.1650(8) 0.5566(7) 0.064(3) Uani 0.488(4) 1 d D U P A 2
H82C H 0.989765 0.143847 0.558813 0.077 Uiso 0.488(4) 1 calc R U P A 2
H82D H 0.927467 0.203166 0.571938 0.077 Uiso 0.488(4) 1 calc R U P A 2
C83A C 0.8990(11) 0.1024(11) 0.6083(7) 0.070(3) Uani 0.488(4) 1 d D U P A 2
H83C H 0.898493 0.068918 0.588211 0.084 Uiso 0.488(4) 1 calc R U P A 2
H83D H 0.844536 0.125179 0.610038 0.084 Uiso 0.488(4) 1 calc R U P A 2
C84A C 0.9419(13) 0.0547(12) 0.6860(7) 0.078(5) Uani 0.488(4) 1 d D U P A 2
H84D H 0.916241 0.015369 0.716398 0.116 Uiso 0.488(4) 1 calc R U P A 2
H84E H 0.995539 0.030820 0.685101 0.116 Uiso 0.488(4) 1 calc R U P A 2
H84F H 0.941515 0.087151 0.706955 0.116 Uiso 0.488(4) 1 calc R U P A 2
C85A C 0.7920(7) 0.3397(7) 0.3550(4) 0.049(2) Uani 0.488(4) 1 d D U P A 2
H85C H 0.833892 0.365071 0.336695 0.059 Uiso 0.488(4) 1 calc R U P A 2
H85D H 0.795917 0.303610 0.337388 0.059 Uiso 0.488(4) 1 calc R U P A 2
C86A C 0.7155(8) 0.3991(8) 0.3201(6) 0.049(3) Uani 0.488(4) 1 d D U P A 2
H86C H 0.717852 0.444090 0.322959 0.059 Uiso 0.488(4) 1 calc R U P A 2
H86D H 0.674382 0.378841 0.348730 0.059 Uiso 0.488(4) 1 calc R U P A 2
C87A C 0.6936(9) 0.4239(9) 0.2397(6) 0.052(3) Uani 0.488(4) 1 d D U P A 2
H87C H 0.735412 0.442615 0.211224 0.062 Uiso 0.488(4) 1 calc R U P A 2
H87D H 0.688998 0.379488 0.236857 0.062 Uiso 0.488(4) 1 calc R U P A 2
C88A C 0.6179(9) 0.4857(9) 0.2054(8) 0.060(4) Uani 0.488(4) 1 d D U P A 2
H88D H 0.606074 0.499844 0.153920 0.090 Uiso 0.488(4) 1 calc R U P A 2
H88E H 0.576144 0.467036 0.232774 0.090 Uiso 0.488(4) 1 calc R U P A 2
H88F H 0.622548 0.530149 0.207147 0.090 Uiso 0.488(4) 1 calc R U P A 2
C89A C 0.8543(8) 0.3353(6) 0.4885(8) 0.056(2) Uani 0.488(4) 1 d D U P A 2
H89C H 0.855027 0.310928 0.542593 0.067 Uiso 0.488(4) 1 calc R U P A 2
H89D H 0.908795 0.330253 0.478479 0.067 Uiso 0.488(4) 1 calc R U P A 2
C90A C 0.8133(9) 0.4168(6) 0.4538(8) 0.056(2) Uani 0.488(4) 1 d D U P A 2
H90C H 0.757792 0.422030 0.459892 0.067 Uiso 0.488(4) 1 calc R U P A 2
H90D H 0.816839 0.442143 0.400275 0.067 Uiso 0.488(4) 1 calc R U P A 2
C91A C 0.8454(9) 0.4567(8) 0.4858(9) 0.060(3) Uani 0.488(4) 1 d D U P A 2
H91C H 0.807361 0.505815 0.470827 0.072 Uiso 0.488(4) 1 calc R U P A 2
H91D H 0.852257 0.425415 0.540279 0.072 Uiso 0.488(4) 1 calc R U P A 2
C92A C 0.9219(10) 0.4710(13) 0.4613(11) 0.068(4) Uani 0.488(4) 1 d D U P A 2
H92D H 0.939892 0.496803 0.483538 0.102 Uiso 0.488(4) 1 calc R U P A 2
H92E H 0.960242 0.422454 0.476886 0.102 Uiso 0.488(4) 1 calc R U P A 2
H92F H 0.915326 0.502890 0.407402 0.102 Uiso 0.488(4) 1 calc R U P A 2
Pt2 Pt 0.22274(7) 0.24013(6) 0.74977(7) 0.02654(16) Uani 0.5156(15) 1 d D U P B
1
C101 C 0.2371(6) 0.2768(7) 0.6447(3) 0.0326(19) Uani 0.5156(15) 1 d D U P B 1
C102 C 0.2467(9) 0.2977(9) 0.5815(4) 0.035(2) Uani 0.5156(15) 1 d D U P B 1
C103 C 0.2627(13) 0.3234(7) 0.5069(5) 0.034(2) Uani 0.5156(15) 1 d D U P B 1
C104 C 0.2945(14) 0.2713(7) 0.4853(5) 0.032(2) Uani 0.5156(15) 1 d D U P B 1
H104 H 0.306922 0.218474 0.520502 0.039 Uiso 0.5156(15) 1 calc R U P B 1
C105 C 0.3084(10) 0.2955(6) 0.4131(5) 0.032(2) Uani 0.5156(15) 1 d D U P B 1
H105 H 0.326772 0.259304 0.398460 0.038 Uiso 0.5156(15) 1 calc R U P B 1
C106 C 0.2955(9) 0.3724(6) 0.3621(5) 0.034(2) Uani 0.5156(15) 1 d D U P B 1
C107 C 0.2622(8) 0.4252(6) 0.3827(5) 0.036(2) Uani 0.5156(15) 1 d D U P B 1
H107 H 0.250143 0.477945 0.347435 0.043 Uiso 0.5156(15) 1 calc R U P B 1
C108 C 0.2467(8) 0.4006(6) 0.4548(5) 0.037(2) Uani 0.5156(15) 1 d D U P B 1
H108 H 0.224919 0.436861 0.468619 0.044 Uiso 0.5156(15) 1 calc R U P B 1
C109 C 0.3133(6) 0.3982(6) 0.2880(4) 0.029(2) Uani 0.5156(15) 1 d D U P B 1
C110 C 0.3260(7) 0.4173(7) 0.2264(5) 0.0245(18) Uani 0.5156(15) 1 d D U P B 1
C111 C 0.3452(7) 0.4427(6) 0.1529(5) 0.0209(13) Uani 0.5156(15) 1 d D U P B 1
C112 C 0.3893(7) 0.4954(7) 0.1267(5) 0.0250(15) Uani 0.5156(15) 1 d D U P B 1
H112 H 0.403521 0.513082 0.157197 0.030 Uiso 0.5156(15) 1 calc R U P B 1
C113 C 0.4126(8) 0.5223(8) 0.0572(6) 0.0290(18) Uani 0.5156(15) 1 d D U P B 1
H113 H 0.443226 0.557346 0.040783 0.035 Uiso 0.5156(15) 1 calc R U P B 1
C114 C 0.3910(8) 0.4977(8) 0.0122(6) 0.0278(18) Uani 0.5156(15) 1 d D U P B 1
H114 H 0.406200 0.516458 -0.035713 0.033 Uiso 0.5156(15) 1 calc R U P B 1
C115 C 0.3478(8) 0.4463(7) 0.0363(5) 0.0250(15) Uani 0.5156(15) 1 d D U P B 1
H115 H 0.333133 0.430101 0.004613 0.030 Uiso 0.5156(15) 1 calc R U P B 1
C116 C 0.3245(7) 0.4169(6) 0.1073(5) 0.0213(13) Uani 0.5156(15) 1 d D U P B 1
C117 C 0.2801(5) 0.3600(5) 0.1271(4) 0.0242(14) Uani 0.5156(15) 1 d D U P B 1
O5 O 0.2706(7) 0.3330(6) 0.0897(6) 0.0314(18) Uani 0.5156(15) 1 d D U P B 1
O6 O 0.2507(6) 0.3401(5) 0.1914(5) 0.0269(15) Uani 0.5156(15) 1 d D U P B 1
C118 C 0.2053(7) 0.2850(6) 0.2114(5) 0.0258(15) Uani 0.5156(15) 1 d D U P B 1
H11A H 0.236745 0.238406 0.213570 0.031 Uiso 0.5156(15) 1 calc R U P B 1
H11B H 0.158654 0.306802 0.174496 0.031 Uiso 0.5156(15) 1 calc R U P B 1
C119 C 0.1826(5) 0.2674(5) 0.2848(4) 0.0273(14) Uani 0.5156(15) 1 d D U P B 1
C120 C 0.1147(6) 0.3092(5) 0.2932(5) 0.0304(18) Uani 0.5156(15) 1 d D U P B 1
F11 F 0.0672(7) 0.3681(6) 0.2331(6) 0.043(3) Uani 0.5156(15) 1 d D U P B 1
C121 C 0.0928(7) 0.2932(8) 0.3617(6) 0.037(2) Uani 0.5156(15) 1 d D U P B 1
F12 F 0.0264(8) 0.3352(9) 0.3662(8) 0.054(3) Uani 0.5156(15) 1 d D U P B 1
C122 C 0.1395(8) 0.2340(8) 0.4240(6) 0.039(2) Uani 0.5156(15) 1 d D U P B 1
F13 F 0.1193(10) 0.2182(11) 0.4909(6) 0.058(3) Uani 0.5156(15) 1 d D U P B 1
C123 C 0.2064(7) 0.1905(8) 0.4192(5) 0.038(2) Uani 0.5156(15) 1 d D U P B 1
F14 F 0.2535(8) 0.1333(8) 0.4798(6) 0.056(3) Uani 0.5156(15) 1 d D U P B 1
C124 C 0.2269(6) 0.2077(6) 0.3503(5) 0.035(2) Uani 0.5156(15) 1 d D U P B 1
F15 F 0.2944(6) 0.1645(5) 0.3474(6) 0.048(2) Uani 0.5156(15) 1 d D U P B 1
C131 C 0.2096(5) 0.2030(5) 0.8558(3) 0.031(2) Uani 0.5156(15) 1 d D U P B 1
C132 C 0.2015(8) 0.1810(7) 0.9196(4) 0.031(2) Uani 0.5156(15) 1 d D U P B 1
C133 C 0.1886(8) 0.1613(8) 0.9936(5) 0.0275(16) Uani 0.5156(15) 1 d D U P B 1
C134 C 0.2234(8) 0.1903(8) 1.0288(5) 0.0314(16) Uani 0.5156(15) 1 d D U P B 1
H134 H 0.255566 0.222490 1.003578 0.038 Uiso 0.5156(15) 1 calc R U P B 1
C135 C 0.2116(8) 0.1727(8) 1.1000(5) 0.0293(16) Uani 0.5156(15) 1 d D U P B 1
H135 H 0.235408 0.193291 1.122969 0.035 Uiso 0.5156(15) 1 calc R U P B 1
C136 C 0.1650(7) 0.1250(7) 1.1380(5) 0.0272(16) Uani 0.5156(15) 1 d D U P B 1
C137 C 0.1292(7) 0.0971(8) 1.1031(5) 0.0286(17) Uani 0.5156(15) 1 d D U P B 1
H137 H 0.095746 0.066221 1.127984 0.034 Uiso 0.5156(15) 1 calc R U P B 1
C138 C 0.1418(7) 0.1136(7) 1.0319(5) 0.0298(17) Uani 0.5156(15) 1 d D U P B 1
H138 H 0.118422 0.092477 1.009303 0.036 Uiso 0.5156(15) 1 calc R U P B 1
C139 C 0.1531(7) 0.1060(7) 1.2126(5) 0.029(2) Uani 0.5156(15) 1 d D U P B 1
C140 C 0.1402(7) 0.0927(7) 1.2726(4) 0.023(2) Uani 0.5156(15) 1 d D U P B 1
C141 C 0.1237(6) 0.0726(8) 1.3465(4) 0.028(2) Uani 0.5156(15) 1 d D U P B 1
C142 C 0.1781(7) 0.0153(7) 1.4052(5) 0.033(2) Uani 0.5156(15) 1 d D U P B 1
H142 H 0.225474 -0.007991 1.395729 0.039 Uiso 0.5156(15) 1 calc R U P B 1
C143 C 0.1652(7) -0.0093(7) 1.4780(5) 0.034(2) Uani 0.5156(15) 1 d D U P B 1
H143 H 0.202637 -0.050275 1.517482 0.041 Uiso 0.5156(15) 1 calc R U P B 1
C144 C 0.0982(7) 0.0259(8) 1.4923(5) 0.034(2) Uani 0.5156(15) 1 d D U P B 1
H144 H 0.089129 0.008822 1.541886 0.041 Uiso 0.5156(15) 1 calc R U P B 1
C145 C 0.0441(7) 0.0859(8) 1.4353(5) 0.033(2) Uani 0.5156(15) 1 d D U P B 1
H145 H -0.000559 0.111835 1.445884 0.039 Uiso 0.5156(15) 1 calc R U P B 1
C146 C 0.0545(7) 0.1089(9) 1.3616(4) 0.0291(18) Uani 0.5156(15) 1 d D U P B 1
C147 C -0.0083(6) 0.1723(6) 1.3058(5) 0.035(2) Uani 0.5156(15) 1 d D U P B 1
O7 O -0.0600(7) 0.2105(8) 1.3175(6) 0.070(4) Uani 0.5156(15) 1 d D U P B 1
O8 O -0.0024(8) 0.1837(8) 1.2384(4) 0.039(2) Uani 0.5156(15) 1 d D U P B 1
C148 C -0.0644(7) 0.2401(7) 1.1825(5) 0.0391(19) Uani 0.5156(15) 1 d D U P B 1
H14B H -0.075564 0.287440 1.184198 0.047 Uiso 0.5156(15) 1 calc R U P B 1
H14C H -0.111841 0.222279 1.190025 0.047 Uiso 0.5156(15) 1 calc R U P B 1
C149 C -0.0401(5) 0.2547(5) 1.1087(4) 0.0312(14) Uani 0.5156(15) 1 d D U P B 1
C150 C 0.0055(6) 0.3022(5) 1.0721(5) 0.0345(15) Uani 0.5156(15) 1 d D U P B 1
F16 F 0.0297(8) 0.3369(6) 1.1042(6) 0.052(2) Uani 0.5156(15) 1 d D U P B 1
C151 C 0.0270(8) 0.3157(7) 1.0059(6) 0.0379(15) Uani 0.5156(15) 1 d D U P B 1
F17 F 0.0712(8) 0.3630(7) 0.9727(7) 0.058(3) Uani 0.5156(15) 1 d D U P B 1
C152 C 0.0027(9) 0.2801(8) 0.9725(6) 0.0369(16) Uani 0.5156(15) 1 d D U P B 1
F18 F 0.0212(10) 0.2948(7) 0.9062(5) 0.054(3) Uani 0.5156(15) 1 d D U P B 1
C153 C -0.0434(11) 0.2328(9) 1.0067(7) 0.0331(14) Uani 0.5156(15) 1 d D U P B 1
F19 F -0.0647(12) 0.1968(9) 0.9754(8) 0.047(2) Uani 0.5156(15) 1 d D U P B 1
C154 C -0.0631(10) 0.2187(8) 1.0751(6) 0.0296(14) Uani 0.5156(15) 1 d D U P B 1
F20 F -0.1071(10) 0.1707(8) 1.1078(9) 0.043(2) Uani 0.5156(15) 1 d D U P B 1
P3 P 0.1079(3) 0.2189(4) 0.7300(4) 0.0320(8) Uani 0.5156(15) 1 d D U P B 1
C161 C 0.0314(6) 0.3067(6) 0.6766(7) 0.0343(16) Uani 0.5156(15) 1 d D U P B 1
H16A H 0.045173 0.335418 0.626435 0.041 Uiso 0.5156(15) 1 calc R U P B 1
H16B H -0.017262 0.294038 0.671695 0.041 Uiso 0.5156(15) 1 calc R U P B 1
C162 C 0.0166(10) 0.3577(7) 0.7096(9) 0.039(2) Uani 0.5156(15) 1 d D U P B 1
H16C H 0.010153 0.327150 0.762124 0.047 Uiso 0.5156(15) 1 calc R U P B 1
H16D H 0.062555 0.376703 0.707771 0.047 Uiso 0.5156(15) 1 calc R U P B 1
C163 C -0.0548(9) 0.4253(8) 0.6703(11) 0.043(3) Uani 0.5156(15) 1 d D U P B 1
H16E H -0.051451 0.452930 0.616737 0.052 Uiso 0.5156(15) 1 calc R U P B 1
H16F H -0.101767 0.406799 0.677239 0.052 Uiso 0.5156(15) 1 calc R U P B 1
C164 C -0.0622(12) 0.4793(11) 0.6989(15) 0.055(4) Uani 0.5156(15) 1 d D U P B 1
H16G H -0.108594 0.521904 0.672382 0.083 Uiso 0.5156(15) 1 calc R U P B 1
H16H H -0.066515 0.452429 0.751725 0.083 Uiso 0.5156(15) 1 calc R U P B 1
H16I H -0.016223 0.498539 0.691251 0.083 Uiso 0.5156(15) 1 calc R U P B 1
C165 C 0.0710(8) 0.1638(8) 0.8163(6) 0.0401(18) Uani 0.5156(15) 1 d D U P B 1
H16J H 0.115794 0.132839 0.855903 0.048 Uiso 0.5156(15) 1 calc R U P B 1
H16K H 0.037890 0.199925 0.828571 0.048 Uiso 0.5156(15) 1 calc R U P B 1
C166 C 0.0253(9) 0.1120(8) 0.8181(7) 0.047(2) Uani 0.5156(15) 1 d D U P B 1
H16L H 0.055518 0.078768 0.801174 0.056 Uiso 0.5156(15) 1 calc R U P B 1
H16M H -0.023483 0.142736 0.783603 0.056 Uiso 0.5156(15) 1 calc R U P B 1
C167 C 0.0061(10) 0.0627(9) 0.8956(7) 0.052(3) Uani 0.5156(15) 1 d D U P B 1
H16N H 0.053860 0.024249 0.928154 0.062 Uiso 0.5156(15) 1 calc R U P B 1
H16O H -0.015154 0.094714 0.916826 0.062 Uiso 0.5156(15) 1 calc R U P B 1
C168 C -0.0526(10) 0.0237(9) 0.8911(8) 0.060(3) Uani 0.5156(15) 1 d D U P B 1
H16P H -0.065066 -0.007894 0.940547 0.089 Uiso 0.5156(15) 1 calc R U P B 1
H16Q H -0.099924 0.061980 0.859205 0.089 Uiso 0.5156(15) 1 calc R U P B 1
H16R H -0.031090 -0.008300 0.870503 0.089 Uiso 0.5156(15) 1 calc R U P B 1
C169 C 0.1157(7) 0.1674(7) 0.6809(7) 0.0337(15) Uani 0.5156(15) 1 d D U P B 1
H16S H 0.064953 0.158639 0.675074 0.040 Uiso 0.5156(15) 1 calc R U P B 1
H16T H 0.128859 0.198806 0.631077 0.040 Uiso 0.5156(15) 1 calc R U P B 1
C170 C 0.1768(10) 0.0920(7) 0.7209(7) 0.051(3) Uani 0.5156(15) 1 d D U P B 1
H17A H 0.152890 0.053362 0.757359 0.062 Uiso 0.5156(15) 1 calc R U P B 1
H17B H 0.218055 0.096391 0.748405 0.062 Uiso 0.5156(15) 1 calc R U P B 1
C171 C 0.2138(9) 0.0641(9) 0.6714(9) 0.053(3) Uani 0.5156(15) 1 d D U P B 1
H17C H 0.224522 0.106739 0.626326 0.064 Uiso 0.5156(15) 1 calc R U P B 1
H17D H 0.263508 0.024907 0.697537 0.064 Uiso 0.5156(15) 1 calc R U P B 1
C172 C 0.1587(14) 0.0314(16) 0.6514(15) 0.091(5) Uani 0.5156(15) 1 d D U P B 1
H17E H 0.181443 0.012943 0.619365 0.137 Uiso 0.5156(15) 1 calc R U P B 1
H17F H 0.148649 -0.010879 0.696370 0.137 Uiso 0.5156(15) 1 calc R U P B 1
H17G H 0.109805 0.070654 0.625419 0.137 Uiso 0.5156(15) 1 calc R U P B 1
P4 P 0.33555(19) 0.2632(2) 0.77514(17) 0.0313(5) Uani 0.5156(15) 1 d D U P B 1
C181 C 0.3232(6) 0.3113(6) 0.8277(5) 0.0355(13) Uani 0.5156(15) 1 d D U P B 1
H18E H 0.324715 0.273214 0.880288 0.043 Uiso 0.5156(15) 1 calc R U P B 1
H18F H 0.367678 0.332738 0.823959 0.043 Uiso 0.5156(15) 1 calc R U P B 1
C182 C 0.2488(7) 0.3745(7) 0.8035(7) 0.040(2) Uani 0.5156(15) 1 d D U P B 1
H18G H 0.252662 0.417884 0.755246 0.047 Uiso 0.5156(15) 1 calc R U P B 1
H18H H 0.205286 0.356399 0.796124 0.047 Uiso 0.5156(15) 1 calc R U P B 1
C183 C 0.2301(8) 0.4025(8) 0.8566(7) 0.043(2) Uani 0.5156(15) 1 d D U P B 1
H18I H 0.271995 0.423421 0.862112 0.052 Uiso 0.5156(15) 1 calc R U P B 1
H18J H 0.228222 0.359068 0.905576 0.052 Uiso 0.5156(15) 1 calc R U P B 1
C184 C 0.1531(9) 0.4632(9) 0.8312(9) 0.055(3) Uani 0.5156(15) 1 d D U P B 1
H18K H 0.143475 0.479499 0.867353 0.082 Uiso 0.5156(15) 1 calc R U P B 1
H18L H 0.154974 0.506826 0.783243 0.082 Uiso 0.5156(15) 1 calc R U P B 1
H18M H 0.111198 0.442469 0.826710 0.082 Uiso 0.5156(15) 1 calc R U P B 1
C185 C 0.3857(6) 0.3138(5) 0.6979(5) 0.0351(15) Uani 0.5156(15) 1 d D U P B 1
H18N H 0.438948 0.306240 0.718190 0.042 Uiso 0.5156(15) 1 calc R U P B 1
H18O H 0.390330 0.289471 0.667777 0.042 Uiso 0.5156(15) 1 calc R U P B 1
C186 C 0.3510(7) 0.3973(5) 0.6475(5) 0.0343(19) Uani 0.5156(15) 1 d D U P B 1
H18P H 0.351977 0.423654 0.675182 0.041 Uiso 0.5156(15) 1 calc R U P B 1
H18Q H 0.296110 0.406590 0.629815 0.041 Uiso 0.5156(15) 1 calc R U P B 1
C187 C 0.3946(8) 0.4300(6) 0.5812(6) 0.041(2) Uani 0.5156(15) 1 d D U P B 1
H18R H 0.448836 0.423093 0.598628 0.049 Uiso 0.5156(15) 1 calc R U P B 1
H18S H 0.395826 0.402063 0.554755 0.049 Uiso 0.5156(15) 1 calc R U P B 1
C188 C 0.3567(9) 0.5135(7) 0.5288(8) 0.054(4) Uani 0.5156(15) 1 d D U P B 1
H18T H 0.385849 0.532876 0.486973 0.081 Uiso 0.5156(15) 1 calc R U P B 1
H18U H 0.303275 0.520347 0.510858 0.081 Uiso 0.5156(15) 1 calc R U P B 1
H18V H 0.356236 0.541357 0.554691 0.081 Uiso 0.5156(15) 1 calc R U P B 1
C189 C 0.4086(5) 0.1715(4) 0.8321(5) 0.0360(13) Uani 0.5156(15) 1 d D U P B 1
H18W H 0.457120 0.180921 0.843429 0.043 Uiso 0.5156(15) 1 calc R U P B 1
H18$ H 0.389688 0.141794 0.879411 0.043 Uiso 0.5156(15) 1 calc R U P B 1
C190 C 0.4258(8) 0.1259(6) 0.7946(8) 0.047(2) Uani 0.5156(15) 1 d D U P B 1
H19A H 0.444467 0.156041 0.747344 0.056 Uiso 0.5156(15) 1 calc R U P B 1
H19B H 0.376998 0.117108 0.783128 0.056 Uiso 0.5156(15) 1 calc R U P B 1
C191 C 0.4852(8) 0.0504(6) 0.8396(7) 0.047(2) Uani 0.5156(15) 1 d D U P B 1
H19C H 0.466962 0.020395 0.887147 0.057 Uiso 0.5156(15) 1 calc R U P B 1
H19D H 0.534347 0.059110 0.850460 0.057 Uiso 0.5156(15) 1 calc R U P B 1
C192 C 0.5010(10) 0.0048(8) 0.8016(9) 0.054(3) Uani 0.5156(15) 1 d D U P B 1
H19E H 0.539996 -0.043409 0.833526 0.081 Uiso 0.5156(15) 1 calc R U P B 1
H19F H 0.452986 -0.005204 0.791729 0.081 Uiso 0.5156(15) 1 calc R U P B 1
H19G H 0.520430 0.033544 0.755011 0.081 Uiso 0.5156(15) 1 calc R U P B 1
Pt2B Pt 0.21079(8) 0.26375(6) 0.74275(7) 0.02654(16) Uani 0.4844(15) 1 d D U P
B 2
C1B C 0.2241(7) 0.2948(8) 0.6379(4) 0.032(2) Uani 0.4844(15) 1 d D U P B 2
C2B C 0.2352(10) 0.3098(9) 0.5763(5) 0.035(2) Uani 0.4844(15) 1 d D U P B 2
C3B C 0.2502(13) 0.3250(8) 0.5037(5) 0.037(2) Uani 0.4844(15) 1 d D U P B 2
C4B C 0.3029(15) 0.2715(8) 0.4938(6) 0.035(3) Uani 0.4844(15) 1 d D U P B 2
H4B H 0.325673 0.222374 0.534989 0.042 Uiso 0.4844(15) 1 calc R U P B 2
C5B C 0.3225(11) 0.2894(8) 0.4241(5) 0.036(3) Uani 0.4844(15) 1 d D U P B 2
H5B H 0.362457 0.254356 0.418885 0.043 Uiso 0.4844(15) 1 calc R U P B 2
C6B C 0.2841(9) 0.3581(7) 0.3621(5) 0.034(2) Uani 0.4844(15) 1 d D U P B 2
C7B C 0.2318(9) 0.4121(7) 0.3719(5) 0.043(3) Uani 0.4844(15) 1 d D U P B 2
H7B H 0.207295 0.460478 0.330364 0.052 Uiso 0.4844(15) 1 calc R U P B 2
C8B C 0.2154(9) 0.3957(7) 0.4421(5) 0.047(3) Uani 0.4844(15) 1 d D U P B 2
H8B H 0.180016 0.433098 0.448005 0.056 Uiso 0.4844(15) 1 calc R U P B 2
C9B C 0.3004(7) 0.3793(7) 0.2884(4) 0.028(2) Uani 0.4844(15) 1 d D U P B 2
C10B C 0.3140(8) 0.3974(7) 0.2272(5) 0.0237(18) Uani 0.4844(15) 1 d D U P B 2
C11B C 0.3325(8) 0.4241(7) 0.1533(5) 0.0222(14) Uani 0.4844(15) 1 d D U P B 2
C12B C 0.3731(8) 0.4798(7) 0.1260(6) 0.0246(15) Uani 0.4844(15) 1 d D U P B 2
H12B H 0.386485 0.498083 0.156197 0.030 Uiso 0.4844(15) 1 calc R U P B 2
C13B C 0.3942(9) 0.5088(8) 0.0552(6) 0.0288(18) Uani 0.4844(15) 1 d D U P B 2
H13B H 0.422814 0.545518 0.037904 0.035 Uiso 0.4844(15) 1 calc R U P B 2
C14B C 0.3732(9) 0.4836(8) 0.0102(6) 0.0286(18) Uani 0.4844(15) 1 d D U P B 2
H14D H 0.385650 0.504693 -0.038787 0.034 Uiso 0.4844(15) 1 calc R U P B 2
C15B C 0.3346(9) 0.4285(8) 0.0361(5) 0.0262(17) Uani 0.4844(15) 1 d D U P B 2
H15B H 0.322186 0.410443 0.005363 0.031 Uiso 0.4844(15) 1 calc R U P B 2
C16B C 0.3130(8) 0.3979(7) 0.1076(5) 0.0226(13) Uani 0.4844(15) 1 d D U P B 2
C17B C 0.2725(6) 0.3380(5) 0.1284(5) 0.0241(14) Uani 0.4844(15) 1 d D U P B 2
O5B O 0.2649(8) 0.3094(7) 0.0924(6) 0.034(2) Uani 0.4844(15) 1 d D U P B 2
O6B O 0.2454(7) 0.3167(6) 0.1938(5) 0.0266(15) Uani 0.4844(15) 1 d D U P B 2
C18B C 0.2089(7) 0.2548(7) 0.2165(6) 0.0288(16) Uani 0.4844(15) 1 d D U P B 2
H8BX H 0.164778 0.269228 0.179448 0.035 Uiso 0.4844(15) 1 calc R U P B 2
H8BY H 0.246714 0.208277 0.223884 0.035 Uiso 0.4844(15) 1 calc R U P B 2
C19B C 0.1826(5) 0.2438(5) 0.2859(5) 0.0273(14) Uani 0.4844(15) 1 d D U P B 2
C20B C 0.1144(6) 0.2905(6) 0.2900(6) 0.033(2) Uani 0.4844(15) 1 d D U P B 2
F11B F 0.0717(8) 0.3501(7) 0.2275(6) 0.047(3) Uani 0.4844(15) 1 d D U P B 2
C21B C 0.0876(8) 0.2822(8) 0.3547(6) 0.038(2) Uani 0.4844(15) 1 d D U P B 2
F12B F 0.0215(8) 0.3291(10) 0.3538(8) 0.059(4) Uani 0.4844(15) 1 d D U P B 2
C22B C 0.1298(8) 0.2246(8) 0.4206(6) 0.037(2) Uani 0.4844(15) 1 d D U P B 2
F13B F 0.1038(10) 0.2143(11) 0.4842(6) 0.055(3) Uani 0.4844(15) 1 d D U P B 2
C23B C 0.1967(8) 0.1767(8) 0.4214(6) 0.037(2) Uani 0.4844(15) 1 d D U P B 2
F14B F 0.2386(8) 0.1202(8) 0.4857(6) 0.051(3) Uani 0.4844(15) 1 d D U P B 2
C24B C 0.2220(7) 0.1870(7) 0.3558(5) 0.035(2) Uani 0.4844(15) 1 d D U P B 2
F15B F 0.2882(6) 0.1370(6) 0.3595(6) 0.049(3) Uani 0.4844(15) 1 d D U P B 2
C31B C 0.2024(6) 0.2285(5) 0.8488(3) 0.0321(19) Uani 0.4844(15) 1 d D U P B 2
C32B C 0.1991(8) 0.2080(7) 0.9131(4) 0.029(2) Uani 0.4844(15) 1 d D U P B 2
C33B C 0.1970(8) 0.1831(8) 0.9901(5) 0.0262(16) Uani 0.4844(15) 1 d D U P B 2
C34B C 0.2403(8) 0.2053(9) 1.0268(5) 0.0304(17) Uani 0.4844(15) 1 d D U P B 2
H34B H 0.275371 0.234028 1.001723 0.036 Uiso 0.4844(15) 1 calc R U P B 2
C35B C 0.2330(8) 0.1859(8) 1.0994(5) 0.0290(17) Uani 0.4844(15) 1 d D U P B 2
H35B H 0.263042 0.200971 1.123817 0.035 Uiso 0.4844(15) 1 calc R U P B 2
C36B C 0.1809(7) 0.1441(7) 1.1360(5) 0.0241(16) Uani 0.4844(15) 1 d D U P B 2
C37B C 0.1371(7) 0.1224(8) 1.1001(5) 0.0246(16) Uani 0.4844(15) 1 d D U P B 2
H37B H 0.101860 0.093959 1.125308 0.030 Uiso 0.4844(15) 1 calc R U P B 2
C38B C 0.1444(7) 0.1420(8) 1.0273(5) 0.0267(16) Uani 0.4844(15) 1 d D U P B 2
H38B H 0.113548 0.127524 1.002855 0.032 Uiso 0.4844(15) 1 calc R U P B 2
C39B C 0.1693(7) 0.1238(6) 1.2110(4) 0.0238(19) Uani 0.4844(15) 1 d D U P B 2
C40B C 0.1568(7) 0.1081(7) 1.2717(5) 0.023(2) Uani 0.4844(15) 1 d D U P B 2
C41B C 0.1435(6) 0.0771(9) 1.3478(4) 0.027(2) Uani 0.4844(15) 1 d D U P B 2
C42B C 0.2065(6) 0.0286(7) 1.4015(5) 0.029(2) Uani 0.4844(15) 1 d D U P B 2
H42B H 0.256051 0.017743 1.387145 0.035 Uiso 0.4844(15) 1 calc R U P B 2
C43B C 0.1989(7) -0.0047(8) 1.4762(5) 0.034(2) Uani 0.4844(15) 1 d D U P B 2
H43B H 0.242183 -0.040000 1.512363 0.040 Uiso 0.4844(15) 1 calc R U P B 2
C44B C 0.1282(7) 0.0138(9) 1.4972(5) 0.036(2) Uani 0.4844(15) 1 d D U P B 2
H44B H 0.123361 -0.007221 1.548075 0.043 Uiso 0.4844(15) 1 calc R U P B 2
C45B C 0.0645(7) 0.0625(9) 1.4452(5) 0.036(2) Uani 0.4844(15) 1 d D U P B 2
H45B H 0.015684 0.073273 1.460730 0.043 Uiso 0.4844(15) 1 calc R U P B 2
C46B C 0.0706(7) 0.0966(10) 1.3693(5) 0.032(2) Uani 0.4844(15) 1 d D U P B 2
C47B C -0.0028(6) 0.1454(6) 1.3198(5) 0.041(2) Uani 0.4844(15) 1 d D U P B 2
O7B O -0.0626(6) 0.1655(9) 1.3384(7) 0.071(4) Uani 0.4844(15) 1 d D U P B 2
O8B O 0.0021(8) 0.1658(9) 1.2497(5) 0.042(2) Uani 0.4844(15) 1 d D U P B 2
C48B C -0.0653(7) 0.2131(8) 1.1975(5) 0.042(2) Uani 0.4844(15) 1 d D U P B 2
H48E H -0.088603 0.257080 1.203410 0.050 Uiso 0.4844(15) 1 calc R U P B 2
H48F H -0.104180 0.184436 1.204901 0.050 Uiso 0.4844(15) 1 calc R U P B 2
C49B C -0.0414(5) 0.2401(5) 1.1213(5) 0.0322(14) Uani 0.4844(15) 1 d D U P B 2
C50B C 0.0006(6) 0.2924(5) 1.0914(5) 0.0339(15) Uani 0.4844(15) 1 d D U P B 2
F16B F 0.0220(7) 0.3211(6) 1.1311(5) 0.044(2) Uani 0.4844(15) 1 d D U P B 2
C51B C 0.0229(9) 0.3168(8) 1.0238(6) 0.0344(15) Uani 0.4844(15) 1 d D U P B 2
F17B F 0.0631(8) 0.3686(7) 0.9954(6) 0.048(2) Uani 0.4844(15) 1 d D U P B 2
C52B C 0.0010(10) 0.2896(8) 0.9807(6) 0.0345(15) Uani 0.4844(15) 1 d D U P B 2
F18B F 0.0204(10) 0.3142(7) 0.9130(5) 0.045(2) Uani 0.4844(15) 1 d D U P B 2
C53B C -0.0404(11) 0.2368(9) 1.0084(7) 0.0332(14) Uani 0.4844(15) 1 d D U P B 2
F19B F -0.0596(12) 0.2090(9) 0.9678(8) 0.045(2) Uani 0.4844(15) 1 d D U P B 2
C54B C -0.0614(11) 0.2122(9) 1.0784(7) 0.0331(15) Uani 0.4844(15) 1 d D U P B 2
F20B F -0.1005(10) 0.1590(8) 1.1040(9) 0.043(3) Uani 0.4844(15) 1 d D U P B 2
P3B P 0.1103(4) 0.2186(5) 0.7310(4) 0.0337(8) Uani 0.4844(15) 1 d D U P B 2
C61B C 0.0230(6) 0.2978(6) 0.6825(8) 0.0357(15) Uani 0.4844(15) 1 d D U P B 2
H61E H 0.028851 0.328436 0.629804 0.043 Uiso 0.4844(15) 1 calc R U P B 2
H61F H -0.022426 0.277894 0.685318 0.043 Uiso 0.4844(15) 1 calc R U P B 2
C62B C 0.0096(12) 0.3479(7) 0.7165(9) 0.040(2) Uani 0.4844(15) 1 d D U P B 2
H62E H -0.016864 0.324451 0.760394 0.048 Uiso 0.4844(15) 1 calc R U P B 2
H62F H 0.060735 0.348301 0.733824 0.048 Uiso 0.4844(15) 1 calc R U P B 2
C63B C -0.0376(11) 0.4295(7) 0.6664(11) 0.045(3) Uani 0.4844(15) 1 d D U P B 2
H63E H -0.092152 0.430842 0.656371 0.054 Uiso 0.4844(15) 1 calc R U P B 2
H63F H -0.016817 0.451598 0.618837 0.054 Uiso 0.4844(15) 1 calc R U P B 2
C64B C -0.0347(14) 0.4759(11) 0.7024(17) 0.060(5) Uani 0.4844(15) 1 d D U P B 2
H64G H -0.065377 0.528464 0.669489 0.090 Uiso 0.4844(15) 1 calc R U P B 2
H64H H -0.055936 0.454339 0.749155 0.090 Uiso 0.4844(15) 1 calc R U P B 2
H64I H 0.019265 0.475058 0.711687 0.090 Uiso 0.4844(15) 1 calc R U P B 2
C65B C 0.0797(7) 0.1509(7) 0.8160(6) 0.0363(18) Uani 0.4844(15) 1 d D U P B 2
H65E H 0.119692 0.101453 0.838951 0.044 Uiso 0.4844(15) 1 calc R U P B 2
H65F H 0.076548 0.169455 0.850978 0.044 Uiso 0.4844(15) 1 calc R U P B 2
C66B C 0.0021(7) 0.1389(8) 0.8034(7) 0.041(2) Uani 0.4844(15) 1 d D U P B 2
H66E H 0.005670 0.119387 0.769156 0.049 Uiso 0.4844(15) 1 calc R U P B 2
H66F H -0.037584 0.188542 0.779435 0.049 Uiso 0.4844(15) 1 calc R U P B 2
C67B C -0.0245(9) 0.0839(7) 0.8741(9) 0.056(3) Uani 0.4844(15) 1 d D U P B 2
H67E H -0.024347 0.100899 0.910114 0.067 Uiso 0.4844(15) 1 calc R U P B 2
H67F H -0.078308 0.084274 0.862816 0.067 Uiso 0.4844(15) 1 calc R U P B 2
C68B C 0.0274(12) 0.0042(7) 0.9076(11) 0.069(5) Uani 0.4844(15) 1 d D U P B 2
H68G H 0.008756 -0.029595 0.952670 0.104 Uiso 0.4844(15) 1 calc R U P B 2
H68H H 0.026580 -0.013152 0.872327 0.104 Uiso 0.4844(15) 1 calc R U P B 2
H68I H 0.080503 0.003461 0.919591 0.104 Uiso 0.4844(15) 1 calc R U P B 2
C69B C 0.1303(7) 0.1714(7) 0.6774(7) 0.0340(15) Uani 0.4844(15) 1 d D U P B 2
H69E H 0.085659 0.152417 0.674392 0.041 Uiso 0.4844(15) 1 calc R U P B 2
H69F H 0.136306 0.208680 0.626599 0.041 Uiso 0.4844(15) 1 calc R U P B 2
C70B C 0.2028(8) 0.1059(8) 0.7114(8) 0.042(2) Uani 0.4844(15) 1 d D U P B 2
H70E H 0.189639 0.062555 0.753715 0.051 Uiso 0.4844(15) 1 calc R U P B 2
H70F H 0.241024 0.120813 0.731442 0.051 Uiso 0.4844(15) 1 calc R U P B 2
C71B C 0.2426(9) 0.0780(9) 0.6631(10) 0.051(3) Uani 0.4844(15) 1 d D U P B 2
H71E H 0.252108 0.120872 0.617460 0.061 Uiso 0.4844(15) 1 calc R U P B 2
H71F H 0.292984 0.040349 0.689581 0.061 Uiso 0.4844(15) 1 calc R U P B 2
C72B C 0.1895(14) 0.0420(14) 0.6444(14) 0.078(4) Uani 0.4844(15) 1 d D U P B 2
H72G H 0.213613 0.023172 0.613020 0.117 Uiso 0.4844(15) 1 calc R U P B 2
H72H H 0.180636 -0.000416 0.689918 0.117 Uiso 0.4844(15) 1 calc R U P B 2
H72I H 0.139933 0.079768 0.618101 0.117 Uiso 0.4844(15) 1 calc R U P B 2
P4B P 0.3091(2) 0.3122(2) 0.75331(18) 0.0351(6) Uani 0.4844(15) 1 d D U P B 2
C81B C 0.2895(6) 0.3548(7) 0.8109(6) 0.0377(14) Uani 0.4844(15) 1 d D U P B 2
H81E H 0.291729 0.314231 0.862642 0.045 Uiso 0.4844(15) 1 calc R U P B 2
H81F H 0.330488 0.379727 0.809369 0.045 Uiso 0.4844(15) 1 calc R U P B 2
C82B C 0.2108(7) 0.4130(7) 0.7863(7) 0.041(2) Uani 0.4844(15) 1 d D U P B 2
H82E H 0.214559 0.461173 0.743104 0.049 Uiso 0.4844(15) 1 calc R U P B 2
H82F H 0.172682 0.394571 0.770627 0.049 Uiso 0.4844(15) 1 calc R U P B 2
C83B C 0.1817(8) 0.4281(9) 0.8462(7) 0.046(2) Uani 0.4844(15) 1 d D U P B 2
H83E H 0.218303 0.448985 0.860276 0.055 Uiso 0.4844(15) 1 calc R U P B 2
H83F H 0.179900 0.379679 0.890288 0.055 Uiso 0.4844(15) 1 calc R U P B 2
C84B C 0.1012(8) 0.4838(9) 0.8209(9) 0.052(3) Uani 0.4844(15) 1 d D U P B 2
H84G H 0.084177 0.492282 0.860868 0.078 Uiso 0.4844(15) 1 calc R U P B 2
H84H H 0.103040 0.532075 0.777763 0.078 Uiso 0.4844(15) 1 calc R U P B 2
H84I H 0.064662 0.462816 0.807754 0.078 Uiso 0.4844(15) 1 calc R U P B 2
C85B C 0.3290(7) 0.3849(6) 0.6654(4) 0.0426(18) Uani 0.4844(15) 1 d D U P B 2
H85E H 0.344779 0.361503 0.635066 0.051 Uiso 0.4844(15) 1 calc R U P B 2
H85F H 0.279906 0.425019 0.639419 0.051 Uiso 0.4844(15) 1 calc R U P B 2
C86B C 0.3898(8) 0.4224(8) 0.6680(6) 0.050(2) Uani 0.4844(15) 1 d D U P B 2
H86E H 0.422748 0.390459 0.716631 0.060 Uiso 0.4844(15) 1 calc R U P B 2
H86F H 0.364120 0.472074 0.662778 0.060 Uiso 0.4844(15) 1 calc R U P B 2
C87B C 0.4409(7) 0.4343(9) 0.6073(7) 0.050(3) Uani 0.4844(15) 1 d D U P B 2
H87E H 0.483271 0.453888 0.614468 0.060 Uiso 0.4844(15) 1 calc R U P B 2
H87F H 0.464663 0.384892 0.611257 0.060 Uiso 0.4844(15) 1 calc R U P B 2
C88B C 0.3961(11) 0.4891(13) 0.5315(7) 0.068(5) Uani 0.4844(15) 1 d D U P B 2
H88G H 0.431124 0.494985 0.494348 0.103 Uiso 0.4844(15) 1 calc R U P B 2
H88H H 0.354706 0.469453 0.523721 0.103 Uiso 0.4844(15) 1 calc R U P B 2
H88I H 0.373313 0.538445 0.526932 0.103 Uiso 0.4844(15) 1 calc R U P B 2
C89B C 0.4011(5) 0.2393(5) 0.7959(6) 0.0410(14) Uani 0.4844(15) 1 d D U P B 2
H89E H 0.441313 0.263822 0.797588 0.049 Uiso 0.4844(15) 1 calc R U P B 2
H89F H 0.396098 0.203172 0.847500 0.049 Uiso 0.4844(15) 1 calc R U P B 2
C90B C 0.4286(7) 0.1955(6) 0.7585(8) 0.049(2) Uani 0.4844(15) 1 d D U P B 2
H90E H 0.486031 0.180264 0.765632 0.059 Uiso 0.4844(15) 1 calc R U P B 2
H90F H 0.410792 0.228945 0.704874 0.059 Uiso 0.4844(15) 1 calc R U P B 2
C91B C 0.4001(10) 0.1254(8) 0.7867(9) 0.050(2) Uani 0.4844(15) 1 d D U P B 2
H91E H 0.429064 0.086169 0.836067 0.060 Uiso 0.4844(15) 1 calc R U P B 2
H91F H 0.344579 0.138173 0.792449 0.060 Uiso 0.4844(15) 1 calc R U P B 2
C92B C 0.4092(12) 0.0929(10) 0.7368(10) 0.065(3) Uani 0.4844(15) 1 d D U P B 2
H92G H 0.389720 0.047724 0.757944 0.097 Uiso 0.4844(15) 1 calc R U P B 2
H92H H 0.379551 0.130891 0.688116 0.097 Uiso 0.4844(15) 1 calc R U P B 2
H92I H 0.464098 0.078849 0.731766 0.097 Uiso 0.4844(15) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C31 1.989(6) . ?
Pt1 C1 2.006(6) . ?
Pt1 P2 2.289(4) . ?
Pt1 P1 2.295(4) . ?
C1 C2 1.207(7) . ?
C2 C3 1.442(7) . ?
C3 C4 1.393(9) . ?
C3 C8 1.394(9) . ?
C4 C5 1.392(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(9) . ?
C6 C9 1.442(7) . ?
C7 C8 1.392(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.194(8) . ?
C10 C11 1.440(7) . ?
C11 C12 1.403(9) . ?
C11 C16 1.407(8) . ?
C12 C13 1.391(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.484(8) . ?
C17 O1 1.207(8) . ?
C17 O2 1.355(7) . ?
O2 C18 1.460(7) . ?
C18 C19 1.478(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.399(9) . ?
C19 C24 1.401(9) . ?
C20 F1 1.340(9) . ?
C20 C21 1.386(9) . ?
C21 F2 1.339(9) . ?
C21 C22 1.368(10) . ?
C22 F3 1.350(7) . ?
C22 C23 1.365(11) . ?
C23 F4 1.341(9) . ?
C23 C24 1.389(9) . ?
C24 F5 1.358(9) . ?
C31 C32 1.207(7) . ?
C32 C33 1.438(7) . ?
C33 C34 1.396(10) . ?
C33 C38 1.404(10) . ?
C34 C35 1.389(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(10) . ?
C36 C39 1.447(7) . ?
C37 C38 1.393(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.186(7) . ?
C40 C41 1.446(7) . ?
C41 C42 1.380(9) . ?
C41 C46 1.418(9) . ?
C42 C43 1.392(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.407(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.474(9) . ?
C47 O3 1.193(9) . ?
C47 O4 1.327(8) . ?
O4 C48 1.424(8) . ?
C48 C49 1.514(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.369(10) . ?
C49 C54 1.384(8) . ?
C50 F6 1.351(8) . ?
C50 C51 1.356(10) . ?
C51 F7 1.334(9) . ?
C51 C52 1.391(9) . ?
C52 F8 1.335(8) . ?
C52 C53 1.369(9) . ?
C53 F9 1.339(8) . ?
C53 C54 1.381(8) . ?
C54 F10 1.342(8) . ?
P1 C61 1.819(6) . ?
P1 C69 1.823(7) . ?
P1 C65 1.841(6) . ?
C61 C62 1.505(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.525(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.504(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.514(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.524(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.515(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.495(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.491(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.515(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
P2 C81 1.815(7) . ?
P2 C89 1.825(7) . ?
P2 C85 1.839(7) . ?
C81 C82 1.511(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.511(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.521(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.503(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.530(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.511(9) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.484(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.509(8) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.511(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
Pt1A C31A 1.999(6) . ?
Pt1A C1A 2.001(6) . ?
Pt1A P2A 2.281(5) . ?
Pt1A P1A 2.304(5) . ?
C1A C2A 1.209(7) . ?
C2A C3A 1.441(7) . ?
C3A C8A 1.392(9) . ?
C3A C4A 1.392(9) . ?
C4A C5A 1.389(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.386(9) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.396(9) . ?
C6A C9A 1.443(7) . ?
C7A C8A 1.394(8) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.194(8) . ?
C10A C11A 1.440(7) . ?
C11A C12A 1.403(9) . ?
C11A C16A 1.406(8) . ?
C12A C13A 1.392(8) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.384(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.371(9) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.409(8) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.482(8) . ?
C17A O1A 1.208(8) . ?
C17A O2A 1.356(7) . ?
O2A C18A 1.457(8) . ?
C18A C19A 1.476(8) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.395(9) . ?
C19A C24A 1.403(9) . ?
C20A F1A 1.339(9) . ?
C20A C21A 1.386(9) . ?
C21A F2A 1.340(9) . ?
C21A C22A 1.369(10) . ?
C22A F3A 1.349(7) . ?
C22A C23A 1.366(11) . ?
C23A F4A 1.340(9) . ?
C23A C24A 1.388(9) . ?
C24A F5A 1.358(9) . ?
C31A C32A 1.210(7) . ?
C32A C33A 1.441(7) . ?
C33A C34A 1.398(10) . ?
C33A C38A 1.405(10) . ?
C34A C35A 1.388(8) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.404(10) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.382(10) . ?
C36A C39A 1.449(7) . ?
C37A C38A 1.398(9) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.188(7) . ?
C40A C41A 1.447(7) . ?
C41A C42A 1.381(9) . ?
C41A C46A 1.418(9) . ?
C42A C43A 1.394(8) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.373(11) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.377(11) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.404(8) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.472(9) . ?
C47A O3A 1.191(9) . ?
C47A O4A 1.328(8) . ?
O4A C48A 1.419(8) . ?
C48A C49A 1.512(9) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A C50A 1.374(10) . ?
C49A C54A 1.391(8) . ?
C50A C51A 1.349(10) . ?
C50A F6A 1.352(8) . ?
C51A F7A 1.341(9) . ?
C51A C52A 1.387(9) . ?
C52A F8A 1.330(8) . ?
C52A C53A 1.368(9) . ?
C53A F9A 1.338(8) . ?
C53A C54A 1.387(8) . ?
C54A F10A 1.344(8) . ?
P1A C69A 1.815(7) . ?
P1A C61A 1.828(6) . ?
P1A C65A 1.848(6) . ?
C61A C62A 1.510(8) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C62A C63A 1.525(8) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.512(9) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A C66A 1.518(8) . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C66A C67A 1.533(8) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67A C68A 1.513(9) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C69A C70A 1.496(8) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A C71A 1.505(9) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C71A C72A 1.505(9) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72D 0.9800 . ?
C72A H72E 0.9800 . ?
C72A H72F 0.9800 . ?
P2A C89A 1.823(7) . ?
P2A C85A 1.835(7) . ?
P2A C81A 1.843(7) . ?
C81A C82A 1.523(8) . ?
C81A H81C 0.9900 . ?
C81A H81D 0.9900 . ?
C82A C83A 1.506(9) . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C83A C84A 1.513(9) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C85A C86A 1.505(8) . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C86A C87A 1.527(8) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C87A C88A 1.514(9) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
C89A C90A 1.479(9) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C90A C91A 1.513(8) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C91A C92A 1.508(9) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
Pt2 C101 1.991(5) . ?
Pt2 C131 2.004(5) . ?
Pt2 P3 2.288(4) . ?
Pt2 P4 2.309(3) . ?
C101 C102 1.205(7) . ?
C102 C103 1.442(7) . ?
C103 C104 1.392(9) . ?
C103 C108 1.394(9) . ?
C104 C105 1.389(8) . ?
C104 H104 0.9500 . ?
C105 C106 1.389(9) . ?
C105 H105 0.9500 . ?
C106 C107 1.396(9) . ?
C106 C109 1.440(7) . ?
C107 C108 1.395(8) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C109 C110 1.194(7) . ?
C110 C111 1.439(7) . ?
C111 C112 1.402(9) . ?
C111 C116 1.407(8) . ?
C112 C113 1.389(8) . ?
C112 H112 0.9500 . ?
C113 C114 1.382(9) . ?
C113 H113 0.9500 . ?
C114 C115 1.372(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.413(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.483(9) . ?
C117 O5 1.212(8) . ?
C117 O6 1.354(7) . ?
O6 C118 1.466(7) . ?
C118 C119 1.484(7) . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C119 C124 1.388(9) . ?
C119 C120 1.392(9) . ?
C120 F11 1.346(8) . ?
C120 C121 1.389(9) . ?
C121 F12 1.339(9) . ?
C121 C122 1.365(10) . ?
C122 F13 1.348(7) . ?
C122 C123 1.364(11) . ?
C123 F14 1.339(9) . ?
C123 C124 1.385(9) . ?
C124 F15 1.354(9) . ?
C131 C132 1.207(7) . ?
C132 C133 1.437(7) . ?
C133 C134 1.394(10) . ?
C133 C138 1.399(10) . ?
C134 C135 1.385(8) . ?
C134 H134 0.9500 . ?
C135 C136 1.394(10) . ?
C135 H135 0.9500 . ?
C136 C137 1.382(10) . ?
C136 C139 1.449(7) . ?
C137 C138 1.394(9) . ?
C137 H137 0.9500 . ?
C138 H138 0.9500 . ?
C139 C140 1.188(7) . ?
C140 C141 1.448(7) . ?
C141 C142 1.379(9) . ?
C141 C146 1.419(9) . ?
C142 C143 1.394(8) . ?
C142 H142 0.9500 . ?
C143 C144 1.373(11) . ?
C143 H143 0.9500 . ?
C144 C145 1.378(10) . ?
C144 H144 0.9500 . ?
C145 C146 1.408(8) . ?
C145 H145 0.9500 . ?
C146 C147 1.472(9) . ?
C147 O7 1.189(9) . ?
C147 O8 1.328(8) . ?
O8 C148 1.423(7) . ?
C148 C149 1.514(9) . ?
C148 H14B 0.9900 . ?
C148 H14C 0.9900 . ?
C149 C150 1.373(9) . ?
C149 C154 1.389(8) . ?
C150 F16 1.353(8) . ?
C150 C151 1.354(10) . ?
C151 F17 1.338(8) . ?
C151 C152 1.389(9) . ?
C152 F18 1.333(8) . ?
C152 C153 1.367(9) . ?
C153 F19 1.340(7) . ?
C153 C154 1.385(8) . ?
C154 F20 1.342(8) . ?
P3 C161 1.819(6) . ?
P3 C169 1.821(6) . ?
P3 C165 1.831(6) . ?
C161 C162 1.524(8) . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C162 C163 1.524(8) . ?
C162 H16C 0.9900 . ?
C162 H16D 0.9900 . ?
C163 C164 1.515(8) . ?
C163 H16E 0.9900 . ?
C163 H16F 0.9900 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 C166 1.499(8) . ?
C165 H16J 0.9900 . ?
C165 H16K 0.9900 . ?
C166 C167 1.534(8) . ?
C166 H16L 0.9900 . ?
C166 H16M 0.9900 . ?
C167 C168 1.511(9) . ?
C167 H16N 0.9900 . ?
C167 H16O 0.9900 . ?
C168 H16P 0.9800 . ?
C168 H16Q 0.9800 . ?
C168 H16R 0.9800 . ?
C169 C170 1.512(8) . ?
C169 H16S 0.9900 . ?
C169 H16T 0.9900 . ?
C170 C171 1.515(8) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 C172 1.499(9) . ?
C171 H17C 0.9900 . ?
C171 H17D 0.9900 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C172 H17G 0.9800 . ?
P4 C185 1.822(6) . ?
P4 C181 1.823(6) . ?
P4 C189 1.842(6) . ?
C181 C182 1.516(8) . ?
C181 H18E 0.9900 . ?
C181 H18F 0.9900 . ?
C182 C183 1.510(8) . ?
C182 H18G 0.9900 . ?
C182 H18H 0.9900 . ?
C183 C184 1.522(9) . ?
C183 H18I 0.9900 . ?
C183 H18J 0.9900 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C184 H18M 0.9800 . ?
C185 C186 1.497(8) . ?
C185 H18N 0.9900 . ?
C185 H18O 0.9900 . ?
C186 C187 1.528(8) . ?
C186 H18P 0.9900 . ?
C186 H18Q 0.9900 . ?
C187 C188 1.512(9) . ?
C187 H18R 0.9900 . ?
C187 H18S 0.9900 . ?
C188 H18T 0.9800 . ?
C188 H18U 0.9800 . ?
C188 H18V 0.9800 . ?
C189 C190 1.504(8) . ?
C189 H18W 0.9900 . ?
C189 H18$ 0.9900 . ?
C190 C191 1.507(9) . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C191 C192 1.510(9) . ?
C191 H19C 0.9900 . ?
C191 H19D 0.9900 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C192 H19G 0.9800 . ?
Pt2B C31B 1.994(6) . ?
Pt2B C1B 2.003(6) . ?
Pt2B P3B 2.293(4) . ?
Pt2B P4B 2.297(3) . ?
C1B C2B 1.202(7) . ?
C2B C3B 1.441(7) . ?
C3B C4B 1.391(9) . ?
C3B C8B 1.392(9) . ?
C4B C5B 1.391(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(9) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.396(9) . ?
C6B C9B 1.439(7) . ?
C7B C8B 1.390(9) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.193(8) . ?
C10B C11B 1.439(7) . ?
C11B C12B 1.404(9) . ?
C11B C16B 1.407(8) . ?
C12B C13B 1.395(8) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.385(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.370(9) . ?
C14B H14D 0.9500 . ?
C15B C16B 1.410(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.482(9) . ?
C17B O5B 1.207(8) . ?
C17B O6B 1.350(7) . ?
O6B C18B 1.462(8) . ?
C18B C19B 1.460(8) . ?
C18B H8BX 0.9900 . ?
C18B H8BY 0.9900 . ?
C19B C24B 1.399(9) . ?
C19B C20B 1.410(9) . ?
C20B F11B 1.344(9) . ?
C20B C21B 1.387(9) . ?
C21B F12B 1.343(9) . ?
C21B C22B 1.367(10) . ?
C22B F13B 1.349(7) . ?
C22B C23B 1.366(11) . ?
C23B F14B 1.341(9) . ?
C23B C24B 1.384(9) . ?
C24B F15B 1.359(9) . ?
C31B C32B 1.208(7) . ?
C32B C33B 1.441(7) . ?
C33B C34B 1.397(10) . ?
C33B C38B 1.402(10) . ?
C34B C35B 1.389(9) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.397(10) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.384(10) . ?
C36B C39B 1.448(7) . ?
C37B C38B 1.393(9) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.188(8) . ?
C40B C41B 1.446(7) . ?
C41B C42B 1.382(9) . ?
C41B C46B 1.417(9) . ?
C42B C43B 1.393(8) . ?
C42B H42B 0.9500 . ?
C43B C44B 1.373(11) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.375(11) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.410(8) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.475(9) . ?
C47B O7B 1.195(9) . ?
C47B O8B 1.328(8) . ?
O8B C48B 1.417(8) . ?
C48B C49B 1.515(9) . ?
C48B H48E 0.9900 . ?
C48B H48F 0.9900 . ?
C49B C50B 1.370(9) . ?
C49B C54B 1.388(8) . ?
C50B C51B 1.352(10) . ?
C50B F16B 1.353(8) . ?
C51B F17B 1.339(8) . ?
C51B C52B 1.391(9) . ?
C52B F18B 1.332(8) . ?
C52B C53B 1.368(9) . ?
C53B F19B 1.339(7) . ?
C53B C54B 1.386(8) . ?
C54B F20B 1.344(8) . ?
P3B C69B 1.828(6) . ?
P3B C61B 1.831(6) . ?
P3B C65B 1.837(6) . ?
C61B C62B 1.525(8) . ?
C61B H61E 0.9900 . ?
C61B H61F 0.9900 . ?
C62B C63B 1.516(8) . ?
C62B H62E 0.9900 . ?
C62B H62F 0.9900 . ?
C63B C64B 1.518(9) . ?
C63B H63E 0.9900 . ?
C63B H63F 0.9900 . ?
C64B H64G 0.9800 . ?
C64B H64H 0.9800 . ?
C64B H64I 0.9800 . ?
C65B C66B 1.517(8) . ?
C65B H65E 0.9900 . ?
C65B H65F 0.9900 . ?
C66B C67B 1.528(8) . ?
C66B H66E 0.9900 . ?
C66B H66F 0.9900 . ?
C67B C68B 1.507(9) . ?
C67B H67E 0.9900 . ?
C67B H67F 0.9900 . ?
C68B H68G 0.9800 . ?
C68B H68H 0.9800 . ?
C68B H68I 0.9800 . ?
C69B C70B 1.511(8) . ?
C69B H69E 0.9900 . ?
C69B H69F 0.9900 . ?
C70B C71B 1.514(8) . ?
C70B H70E 0.9900 . ?
C70B H70F 0.9900 . ?
C71B C72B 1.508(9) . ?
C71B H71E 0.9900 . ?
C71B H71F 0.9900 . ?
C72B H72G 0.9800 . ?
C72B H72H 0.9800 . ?
C72B H72I 0.9800 . ?
P4B C89B 1.822(7) . ?
P4B C85B 1.829(7) . ?
P4B C81B 1.829(7) . ?
C81B C82B 1.522(8) . ?
C81B H81E 0.9900 . ?
C81B H81F 0.9900 . ?
C82B C83B 1.513(8) . ?
C82B H82E 0.9900 . ?
C82B H82F 0.9900 . ?
C83B C84B 1.524(9) . ?
C83B H83E 0.9900 . ?
C83B H83F 0.9900 . ?
C84B H84G 0.9800 . ?
C84B H84H 0.9800 . ?
C84B H84I 0.9800 . ?
C85B C86B 1.505(8) . ?
C85B H85E 0.9900 . ?
C85B H85F 0.9900 . ?
C86B C87B 1.524(8) . ?
C86B H86E 0.9900 . ?
C86B H86F 0.9900 . ?
C87B C88B 1.506(9) . ?
C87B H87E 0.9900 . ?
C87B H87F 0.9900 . ?
C88B H88G 0.9800 . ?
C88B H88H 0.9800 . ?
C88B H88I 0.9800 . ?
C89B C90B 1.494(8) . ?
C89B H89E 0.9900 . ?
C89B H89F 0.9900 . ?
C90B C91B 1.512(9) . ?
C90B H90E 0.9900 . ?
C90B H90F 0.9900 . ?
C91B C92B 1.508(9) . ?
C91B H91E 0.9900 . ?
C91B H91F 0.9900 . ?
C92B H92G 0.9800 . ?
C92B H92H 0.9800 . ?
C92B H92I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Pt1 C1 179.5(5) . . ?
C31 Pt1 P2 88.2(3) . . ?
C1 Pt1 P2 92.0(3) . . ?
C31 Pt1 P1 92.3(3) . . ?
C1 Pt1 P1 87.4(3) . . ?
P2 Pt1 P1 178.7(3) . . ?
C2 C1 Pt1 178.3(8) . . ?
C1 C2 C3 172.0(10) . . ?
C4 C3 C8 118.7(7) . . ?
C4 C3 C2 121.1(8) . . ?
C8 C3 C2 120.2(8) . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.8(8) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 118.9(7) . . ?
C5 C6 C9 122.5(7) . . ?
C7 C6 C9 118.5(7) . . ?
C8 C7 C6 120.3(8) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 120.8(8) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C10 C9 C6 175.4(18) . . ?
C9 C10 C11 173(2) . . ?
C12 C11 C16 118.9(7) . . ?
C12 C11 C10 116.8(8) . . ?
C16 C11 C10 124.2(8) . . ?
C13 C12 C11 121.2(8) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 119.5(8) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.4(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 118.7(7) . . ?
C11 C16 C17 125.0(7) . . ?
C15 C16 C17 116.2(7) . . ?
O1 C17 O2 123.0(9) . . ?
O1 C17 C16 124.3(9) . . ?
O2 C17 C16 112.6(7) . . ?
C17 O2 C18 115.1(8) . . ?
O2 C18 C19 103.8(6) . . ?
O2 C18 H18A 111.0 . . ?
C19 C18 H18A 111.0 . . ?
O2 C18 H18B 111.0 . . ?
C19 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C20 C19 C24 113.6(7) . . ?
C20 C19 C18 124.7(9) . . ?
C24 C19 C18 121.7(8) . . ?
F1 C20 C21 117.7(9) . . ?
F1 C20 C19 118.1(8) . . ?
C21 C20 C19 124.2(8) . . ?
F2 C21 C22 120.8(9) . . ?
F2 C21 C20 120.4(9) . . ?
C22 C21 C20 118.8(8) . . ?
F3 C22 C23 118.9(9) . . ?
F3 C22 C21 120.5(9) . . ?
C23 C22 C21 120.6(7) . . ?
F4 C23 C22 120.0(9) . . ?
F4 C23 C24 120.5(9) . . ?
C22 C23 C24 119.4(8) . . ?
F5 C24 C23 116.9(8) . . ?
F5 C24 C19 119.7(8) . . ?
C23 C24 C19 123.4(8) . . ?
C32 C31 Pt1 179.4(8) . . ?
C31 C32 C33 173(2) . . ?
C34 C33 C38 118.6(7) . . ?
C34 C33 C32 121.3(9) . . ?
C38 C33 C32 120.0(9) . . ?
C35 C34 C33 120.8(8) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.9(8) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.8(7) . . ?
C37 C36 C39 121.4(8) . . ?
C35 C36 C39 118.7(7) . . ?
C36 C37 C38 120.0(8) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C33 120.7(8) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C36 178.1(15) . . ?
C39 C40 C41 175.1(13) . . ?
C42 C41 C46 119.0(7) . . ?
C42 C41 C40 118.2(8) . . ?
C46 C41 C40 122.8(8) . . ?
C41 C42 C43 121.4(9) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 119.8(9) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.3(8) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.9(8) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 118.6(7) . . ?
C45 C46 C47 116.2(7) . . ?
C41 C46 C47 125.2(7) . . ?
O3 C47 O4 119.9(8) . . ?
O3 C47 C46 125.3(8) . . ?
O4 C47 C46 114.8(7) . . ?
C47 O4 C48 117.4(7) . . ?
O4 C48 C49 106.9(6) . . ?
O4 C48 H48A 110.3 . . ?
C49 C48 H48A 110.3 . . ?
O4 C48 H48B 110.3 . . ?
C49 C48 H48B 110.3 . . ?
H48A C48 H48B 108.6 . . ?
C50 C49 C54 116.7(7) . . ?
C50 C49 C48 123.8(8) . . ?
C54 C49 C48 119.5(8) . . ?
F6 C50 C51 119.1(9) . . ?
F6 C50 C49 117.4(8) . . ?
C51 C50 C49 123.5(7) . . ?
F7 C51 C50 121.0(9) . . ?
F7 C51 C52 119.7(9) . . ?
C50 C51 C52 119.1(8) . . ?
F8 C52 C53 119.5(8) . . ?
F8 C52 C51 121.5(9) . . ?
C53 C52 C51 118.8(7) . . ?
F9 C53 C52 120.0(8) . . ?
F9 C53 C54 119.5(8) . . ?
C52 C53 C54 120.5(7) . . ?
F10 C54 C53 118.1(7) . . ?
F10 C54 C49 120.7(8) . . ?
C53 C54 C49 121.2(8) . . ?
C61 P1 C69 106.7(5) . . ?
C61 P1 C65 105.5(5) . . ?
C69 P1 C65 104.9(5) . . ?
C61 P1 Pt1 115.4(5) . . ?
C69 P1 Pt1 111.0(5) . . ?
C65 P1 Pt1 112.6(4) . . ?
C62 C61 P1 117.3(7) . . ?
C62 C61 H61A 108.0 . . ?
P1 C61 H61A 108.0 . . ?
C62 C61 H61B 108.0 . . ?
P1 C61 H61B 108.0 . . ?
H61A C61 H61B 107.2 . . ?
C61 C62 C63 115.4(9) . . ?
C61 C62 H62A 108.4 . . ?
C63 C62 H62A 108.4 . . ?
C61 C62 H62B 108.4 . . ?
C63 C62 H62B 108.4 . . ?
H62A C62 H62B 107.5 . . ?
C64 C63 C62 110.9(10) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 P1 112.6(6) . . ?
C66 C65 H65A 109.1 . . ?
P1 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
P1 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 C67 113.6(9) . . ?
C65 C66 H66A 108.8 . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
C67 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C68 C67 C66 110.3(10) . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C66 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 P1 116.2(8) . . ?
C70 C69 H69A 108.2 . . ?
P1 C69 H69A 108.2 . . ?
C70 C69 H69B 108.2 . . ?
P1 C69 H69B 108.2 . . ?
H69A C69 H69B 107.4 . . ?
C71 C70 C69 119.5(10) . . ?
C71 C70 H70A 107.4 . . ?
C69 C70 H70A 107.4 . . ?
C71 C70 H70B 107.4 . . ?
C69 C70 H70B 107.4 . . ?
H70A C70 H70B 107.0 . . ?
C70 C71 C72 109.5(10) . . ?
C70 C71 H71A 109.8 . . ?
C72 C71 H71A 109.8 . . ?
C70 C71 H71B 109.8 . . ?
C72 C71 H71B 109.8 . . ?
H71A C71 H71B 108.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C81 P2 C89 111.6(6) . . ?
C81 P2 C85 103.7(5) . . ?
C89 P2 C85 104.9(5) . . ?
C81 P2 Pt1 111.1(4) . . ?
C89 P2 Pt1 110.6(4) . . ?
C85 P2 Pt1 114.6(5) . . ?
C82 C81 P2 117.7(7) . . ?
C82 C81 H81A 107.9 . . ?
P2 C81 H81A 107.9 . . ?
C82 C81 H81B 107.9 . . ?
P2 C81 H81B 107.9 . . ?
H81A C81 H81B 107.2 . . ?
C81 C82 C83 112.3(8) . . ?
C81 C82 H82A 109.1 . . ?
C83 C82 H82A 109.1 . . ?
C81 C82 H82B 109.1 . . ?
C83 C82 H82B 109.1 . . ?
H82A C82 H82B 107.9 . . ?
C82 C83 C84 113.0(9) . . ?
C82 C83 H83A 109.0 . . ?
C84 C83 H83A 109.0 . . ?
C82 C83 H83B 109.0 . . ?
C84 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 P2 115.7(7) . . ?
C86 C85 H85A 108.4 . . ?
P2 C85 H85A 108.4 . . ?
C86 C85 H85B 108.4 . . ?
P2 C85 H85B 108.4 . . ?
H85A C85 H85B 107.4 . . ?
C85 C86 C87 111.6(9) . . ?
C85 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
C87 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C86 110.3(9) . . ?
C88 C87 H87A 109.6 . . ?
C86 C87 H87A 109.6 . . ?
C88 C87 H87B 109.6 . . ?
C86 C87 H87B 109.6 . . ?
H87A C87 H87B 108.1 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 P2 117.0(7) . . ?
C90 C89 H89A 108.1 . . ?
P2 C89 H89A 108.1 . . ?
C90 C89 H89B 108.1 . . ?
P2 C89 H89B 108.1 . . ?
H89A C89 H89B 107.3 . . ?
C89 C90 C91 114.2(9) . . ?
C89 C90 H90A 108.7 . . ?
C91 C90 H90A 108.7 . . ?
C89 C90 H90B 108.7 . . ?
C91 C90 H90B 108.7 . . ?
H90A C90 H90B 107.6 . . ?
C90 C91 C92 114.7(9) . . ?
C90 C91 H91A 108.6 . . ?
C92 C91 H91A 108.6 . . ?
C90 C91 H91B 108.6 . . ?
C92 C91 H91B 108.6 . . ?
H91A C91 H91B 107.6 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C31A Pt1A C1A 176.0(6) . . ?
C31A Pt1A P2A 87.1(3) . . ?
C1A Pt1A P2A 93.8(3) . . ?
C31A Pt1A P1A 92.0(3) . . ?
C1A Pt1A P1A 87.0(3) . . ?
P2A Pt1A P1A 177.3(3) . . ?
C2A C1A Pt1A 179.3(4) . . ?
C1A C2A C3A 173.1(8) . . ?
C8A C3A C4A 118.4(7) . . ?
C8A C3A C2A 121.9(8) . . ?
C4A C3A C2A 119.7(8) . . ?
C5A C4A C3A 121.1(8) . . ?
C5A C4A H4A 119.4 . . ?
C3A C4A H4A 119.4 . . ?
C6A C5A C4A 120.4(8) . . ?
C6A C5A H5A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C5A C6A C7A 118.8(7) . . ?
C5A C6A C9A 122.7(8) . . ?
C7A C6A C9A 118.5(7) . . ?
C8A C7A C6A 120.5(8) . . ?
C8A C7A H7A 119.7 . . ?
C6A C7A H7A 119.7 . . ?
C3A C8A C7A 120.6(8) . . ?
C3A C8A H8A 119.7 . . ?
C7A C8A H8A 119.7 . . ?
C10A C9A C6A 174.5(18) . . ?
C9A C10A C11A 176(2) . . ?
C12A C11A C16A 118.6(7) . . ?
C12A C11A C10A 117.2(8) . . ?
C16A C11A C10A 124.1(8) . . ?
C13A C12A C11A 121.1(8) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C14A C13A C12A 119.7(9) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C15A C14A C13A 120.2(8) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C14A C15A C16A 121.1(8) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C11A C16A C15A 119.1(8) . . ?
C11A C16A C17A 125.2(7) . . ?
C15A C16A C17A 115.6(8) . . ?
O1A C17A O2A 123.2(9) . . ?
O1A C17A C16A 124.2(9) . . ?
O2A C17A C16A 112.6(8) . . ?
C17A O2A C18A 113.8(8) . . ?
O2A C18A C19A 104.7(6) . . ?
O2A C18A H18C 110.8 . . ?
C19A C18A H18C 110.8 . . ?
O2A C18A H18D 110.8 . . ?
C19A C18A H18D 110.8 . . ?
H18C C18A H18D 108.9 . . ?
C20A C19A C24A 113.4(7) . . ?
C20A C19A C18A 125.7(9) . . ?
C24A C19A C18A 120.8(9) . . ?
F1A C20A C21A 117.0(9) . . ?
F1A C20A C19A 118.5(9) . . ?
C21A C20A C19A 124.5(8) . . ?
F2A C21A C22A 120.8(9) . . ?
F2A C21A C20A 120.5(9) . . ?
C22A C21A C20A 118.7(8) . . ?
F3A C22A C23A 119.6(10) . . ?
F3A C22A C21A 119.9(10) . . ?
C23A C22A C21A 120.5(7) . . ?
F4A C23A C22A 121.0(9) . . ?
F4A C23A C24A 119.6(9) . . ?
C22A C23A C24A 119.3(8) . . ?
F5A C24A C23A 118.1(8) . . ?
F5A C24A C19A 118.3(8) . . ?
C23A C24A C19A 123.6(8) . . ?
C32A C31A Pt1A 177.9(8) . . ?
C31A C32A C33A 177.4(16) . . ?
C34A C33A C38A 117.7(7) . . ?
C34A C33A C32A 120.1(10) . . ?
C38A C33A C32A 122.1(9) . . ?
C35A C34A C33A 121.3(9) . . ?
C35A C34A H34A 119.4 . . ?
C33A C34A H34A 119.4 . . ?
C34A C35A C36A 120.2(9) . . ?
C34A C35A H35A 119.9 . . ?
C36A C35A H35A 119.9 . . ?
C37A C36A C35A 119.2(7) . . ?
C37A C36A C39A 122.9(9) . . ?
C35A C36A C39A 117.6(8) . . ?
C36A C37A C38A 120.2(9) . . ?
C36A C37A H37A 119.9 . . ?
C38A C37A H37A 119.9 . . ?
C37A C38A C33A 121.1(8) . . ?
C37A C38A H38A 119.5 . . ?
C33A C38A H38A 119.5 . . ?
C40A C39A C36A 174(2) . . ?
C39A C40A C41A 176.1(15) . . ?
C42A C41A C46A 118.4(7) . . ?
C42A C41A C40A 118.1(8) . . ?
C46A C41A C40A 123.6(8) . . ?
C41A C42A C43A 122.1(9) . . ?
C41A C42A H42A 118.9 . . ?
C43A C42A H42A 118.9 . . ?
C44A C43A C42A 119.2(9) . . ?
C44A C43A H43A 120.4 . . ?
C42A C43A H43A 120.4 . . ?
C43A C44A C45A 120.4(8) . . ?
C43A C44A H44A 119.8 . . ?
C45A C44A H44A 119.8 . . ?
C44A C45A C46A 121.1(8) . . ?
C44A C45A H45A 119.5 . . ?
C46A C45A H45A 119.5 . . ?
C45A C46A C41A 118.8(7) . . ?
C45A C46A C47A 114.8(7) . . ?
C41A C46A C47A 126.4(7) . . ?
O3A C47A O4A 121.9(9) . . ?
O3A C47A C46A 125.2(8) . . ?
O4A C47A C46A 112.9(7) . . ?
C47A O4A C48A 117.3(7) . . ?
O4A C48A C49A 109.4(6) . . ?
O4A C48A H48C 109.8 . . ?
C49A C48A H48C 109.8 . . ?
O4A C48A H48D 109.8 . . ?
C49A C48A H48D 109.8 . . ?
H48C C48A H48D 108.2 . . ?
C50A C49A C54A 116.5(7) . . ?
C50A C49A C48A 121.6(8) . . ?
C54A C49A C48A 121.9(8) . . ?
C51A C50A F6A 117.8(9) . . ?
C51A C50A C49A 124.2(8) . . ?
F6A C50A C49A 118.1(8) . . ?
F7A C51A C50A 121.1(9) . . ?
F7A C51A C52A 120.3(9) . . ?
C50A C51A C52A 118.6(8) . . ?
F8A C52A C53A 121.4(8) . . ?
F8A C52A C51A 118.6(9) . . ?
C53A C52A C51A 119.9(8) . . ?
F9A C53A C52A 119.2(8) . . ?
F9A C53A C54A 120.8(8) . . ?
C52A C53A C54A 120.0(7) . . ?
F10A C54A C53A 119.2(7) . . ?
F10A C54A C49A 119.9(7) . . ?
C53A C54A C49A 120.9(8) . . ?
C69A P1A C61A 106.4(5) . . ?
C69A P1A C65A 103.0(5) . . ?
C61A P1A C65A 104.4(5) . . ?
C69A P1A Pt1A 116.3(5) . . ?
C61A P1A Pt1A 114.3(5) . . ?
C65A P1A Pt1A 111.2(5) . . ?
C62A C61A P1A 116.1(7) . . ?
C62A C61A H61C 108.3 . . ?
P1A C61A H61C 108.3 . . ?
C62A C61A H61D 108.3 . . ?
P1A C61A H61D 108.3 . . ?
H61C C61A H61D 107.4 . . ?
C61A C62A C63A 116.2(10) . . ?
C61A C62A H62C 108.2 . . ?
C63A C62A H62C 108.2 . . ?
C61A C62A H62D 108.2 . . ?
C63A C62A H62D 108.2 . . ?
H62C C62A H62D 107.4 . . ?
C64A C63A C62A 110.0(10) . . ?
C64A C63A H63C 109.7 . . ?
C62A C63A H63C 109.7 . . ?
C64A C63A H63D 109.7 . . ?
C62A C63A H63D 109.7 . . ?
H63C C63A H63D 108.2 . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C66A C65A P1A 113.1(6) . . ?
C66A C65A H65C 109.0 . . ?
P1A C65A H65C 109.0 . . ?
C66A C65A H65D 109.0 . . ?
P1A C65A H65D 109.0 . . ?
H65C C65A H65D 107.8 . . ?
C65A C66A C67A 112.3(8) . . ?
C65A C66A H66C 109.1 . . ?
C67A C66A H66C 109.1 . . ?
C65A C66A H66D 109.1 . . ?
C67A C66A H66D 109.1 . . ?
H66C C66A H66D 107.9 . . ?
C68A C67A C66A 109.7(9) . . ?
C68A C67A H67C 109.7 . . ?
C66A C67A H67C 109.7 . . ?
C68A C67A H67D 109.7 . . ?
C66A C67A H67D 109.7 . . ?
H67C C67A H67D 108.2 . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C70A C69A P1A 115.9(8) . . ?
C70A C69A H69C 108.3 . . ?
P1A C69A H69C 108.3 . . ?
C70A C69A H69D 108.3 . . ?
P1A C69A H69D 108.3 . . ?
H69C C69A H69D 107.4 . . ?
C69A C70A C71A 114.3(9) . . ?
C69A C70A H70C 108.7 . . ?
C71A C70A H70C 108.7 . . ?
C69A C70A H70D 108.7 . . ?
C71A C70A H70D 108.7 . . ?
H70C C70A H70D 107.6 . . ?
C70A C71A C72A 111.0(9) . . ?
C70A C71A H71C 109.4 . . ?
C72A C71A H71C 109.4 . . ?
C70A C71A H71D 109.4 . . ?
C72A C71A H71D 109.4 . . ?
H71C C71A H71D 108.0 . . ?
C71A C72A H72D 109.5 . . ?
C71A C72A H72E 109.5 . . ?
H72D C72A H72E 109.5 . . ?
C71A C72A H72F 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C89A P2A C85A 109.2(5) . . ?
C89A P2A C81A 101.3(5) . . ?
C85A P2A C81A 104.6(5) . . ?
C89A P2A Pt1A 115.9(5) . . ?
C85A P2A Pt1A 113.0(5) . . ?
C81A P2A Pt1A 111.8(5) . . ?
C82A C81A P2A 111.6(8) . . ?
C82A C81A H81C 109.3 . . ?
P2A C81A H81C 109.3 . . ?
C82A C81A H81D 109.3 . . ?
P2A C81A H81D 109.3 . . ?
H81C C81A H81D 108.0 . . ?
C83A C82A C81A 110.0(9) . . ?
C83A C82A H82C 109.7 . . ?
C81A C82A H82C 109.7 . . ?
C83A C82A H82D 109.7 . . ?
C81A C82A H82D 109.7 . . ?
H82C C82A H82D 108.2 . . ?
C82A C83A C84A 114.0(10) . . ?
C82A C83A H83C 108.8 . . ?
C84A C83A H83C 108.8 . . ?
C82A C83A H83D 108.8 . . ?
C84A C83A H83D 108.8 . . ?
H83C C83A H83D 107.7 . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
H84D C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C86A C85A P2A 117.1(7) . . ?
C86A C85A H85C 108.0 . . ?
P2A C85A H85C 108.0 . . ?
C86A C85A H85D 108.0 . . ?
P2A C85A H85D 108.0 . . ?
H85C C85A H85D 107.3 . . ?
C85A C86A C87A 113.4(9) . . ?
C85A C86A H86C 108.9 . . ?
C87A C86A H86C 108.9 . . ?
C85A C86A H86D 108.9 . . ?
C87A C86A H86D 108.9 . . ?
H86C C86A H86D 107.7 . . ?
C88A C87A C86A 112.1(9) . . ?
C88A C87A H87C 109.2 . . ?
C86A C87A H87C 109.2 . . ?
C88A C87A H87D 109.2 . . ?
C86A C87A H87D 109.2 . . ?
H87C C87A H87D 107.9 . . ?
C87A C88A H88D 109.5 . . ?
C87A C88A H88E 109.5 . . ?
H88D C88A H88E 109.5 . . ?
C87A C88A H88F 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C90A C89A P2A 113.7(7) . . ?
C90A C89A H89C 108.8 . . ?
P2A C89A H89C 108.8 . . ?
C90A C89A H89D 108.8 . . ?
P2A C89A H89D 108.8 . . ?
H89C C89A H89D 107.7 . . ?
C89A C90A C91A 113.4(9) . . ?
C89A C90A H90C 108.9 . . ?
C91A C90A H90C 108.9 . . ?
C89A C90A H90D 108.9 . . ?
C91A C90A H90D 108.9 . . ?
H90C C90A H90D 107.7 . . ?
C92A C91A C90A 113.0(10) . . ?
C92A C91A H91C 109.0 . . ?
C90A C91A H91C 109.0 . . ?
C92A C91A H91D 109.0 . . ?
C90A C91A H91D 109.0 . . ?
H91C C91A H91D 107.8 . . ?
C91A C92A H92D 109.5 . . ?
C91A C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
C91A C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C101 Pt2 C131 179.3(4) . . ?
C101 Pt2 P3 90.2(3) . . ?
C131 Pt2 P3 90.5(3) . . ?
C101 Pt2 P4 92.8(3) . . ?
C131 Pt2 P4 86.5(3) . . ?
P3 Pt2 P4 176.4(2) . . ?
C102 C101 Pt2 178.8(8) . . ?
C101 C102 C103 176.4(13) . . ?
C104 C103 C108 118.6(7) . . ?
C104 C103 C102 120.5(8) . . ?
C108 C103 C102 120.8(8) . . ?
C105 C104 C103 120.9(8) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C106 C105 C104 120.4(8) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C105 C106 C107 119.1(7) . . ?
C105 C106 C109 121.0(7) . . ?
C107 C106 C109 119.9(7) . . ?
C108 C107 C106 120.2(8) . . ?
C108 C107 H107 119.9 . . ?
C106 C107 H107 119.9 . . ?
C103 C108 C107 120.7(8) . . ?
C103 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
C110 C109 C106 176.8(14) . . ?
C109 C110 C111 176.0(12) . . ?
C112 C111 C116 118.8(6) . . ?
C112 C111 C110 116.7(7) . . ?
C116 C111 C110 124.5(7) . . ?
C113 C112 C111 121.5(7) . . ?
C113 C112 H112 119.2 . . ?
C111 C112 H112 119.2 . . ?
C114 C113 C112 119.5(8) . . ?
C114 C113 H113 120.3 . . ?
C112 C113 H113 120.3 . . ?
C115 C114 C113 120.2(7) . . ?
C115 C114 H114 119.9 . . ?
C113 C114 H114 119.9 . . ?
C114 C115 C116 121.5(7) . . ?
C114 C115 H115 119.3 . . ?
C116 C115 H115 119.3 . . ?
C111 C116 C115 118.5(7) . . ?
C111 C116 C117 125.7(6) . . ?
C115 C116 C117 115.8(6) . . ?
O5 C117 O6 122.2(8) . . ?
O5 C117 C116 123.8(7) . . ?
O6 C117 C116 114.0(6) . . ?
C117 O6 C118 115.0(6) . . ?
O6 C118 C119 106.6(5) . . ?
O6 C118 H11A 110.4 . . ?
C119 C118 H11A 110.4 . . ?
O6 C118 H11B 110.4 . . ?
C119 C118 H11B 110.4 . . ?
H11A C118 H11B 108.6 . . ?
C124 C119 C120 114.9(6) . . ?
C124 C119 C118 122.7(8) . . ?
C120 C119 C118 122.4(8) . . ?
F11 C120 C121 117.5(8) . . ?
F11 C120 C119 119.6(7) . . ?
C121 C120 C119 122.9(8) . . ?
F12 C121 C122 120.7(8) . . ?
F12 C121 C120 120.0(8) . . ?
C122 C121 C120 119.3(8) . . ?
F13 C122 C123 119.7(9) . . ?
F13 C122 C121 119.8(9) . . ?
C123 C122 C121 120.5(7) . . ?
F14 C123 C122 121.2(9) . . ?
F14 C123 C124 119.6(9) . . ?
C122 C123 C124 119.2(8) . . ?
F15 C124 C123 117.8(8) . . ?
F15 C124 C119 118.9(7) . . ?
C123 C124 C119 123.3(8) . . ?
C132 C131 Pt2 179.6(5) . . ?
C131 C132 C133 175.2(10) . . ?
C134 C133 C138 118.5(6) . . ?
C134 C133 C132 119.6(8) . . ?
C138 C133 C132 121.8(8) . . ?
C135 C134 C133 121.0(8) . . ?
C135 C134 H134 119.5 . . ?
C133 C134 H134 119.5 . . ?
C134 C135 C136 120.2(8) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C137 C136 C135 119.2(6) . . ?
C137 C136 C139 120.4(7) . . ?
C135 C136 C139 120.4(7) . . ?
C136 C137 C138 120.7(8) . . ?
C136 C137 H137 119.6 . . ?
C138 C137 H137 119.6 . . ?
C137 C138 C133 120.2(8) . . ?
C137 C138 H138 119.9 . . ?
C133 C138 H138 119.9 . . ?
C140 C139 C136 177.1(14) . . ?
C139 C140 C141 176.9(10) . . ?
C142 C141 C146 118.4(7) . . ?
C142 C141 C140 118.2(8) . . ?
C146 C141 C140 123.4(7) . . ?
C141 C142 C143 121.7(8) . . ?
C141 C142 H142 119.2 . . ?
C143 C142 H142 119.2 . . ?
C144 C143 C142 119.7(8) . . ?
C144 C143 H143 120.2 . . ?
C142 C143 H143 120.2 . . ?
C143 C144 C145 120.5(8) . . ?
C143 C144 H144 119.8 . . ?
C145 C144 H144 119.8 . . ?
C144 C145 C146 120.4(8) . . ?
C144 C145 H145 119.8 . . ?
C146 C145 H145 119.8 . . ?
C145 C146 C141 119.2(7) . . ?
C145 C146 C147 115.3(7) . . ?
C141 C146 C147 125.5(6) . . ?
O7 C147 O8 121.5(8) . . ?
O7 C147 C146 125.5(8) . . ?
O8 C147 C146 113.0(7) . . ?
C147 O8 C148 116.2(7) . . ?
O8 C148 C149 107.9(6) . . ?
O8 C148 H14B 110.1 . . ?
C149 C148 H14B 110.1 . . ?
O8 C148 H14C 110.1 . . ?
C149 C148 H14C 110.1 . . ?
H14B C148 H14C 108.4 . . ?
C150 C149 C154 116.7(7) . . ?
C150 C149 C148 123.0(8) . . ?
C154 C149 C148 120.3(8) . . ?
F16 C150 C151 119.1(8) . . ?
F16 C150 C149 117.8(8) . . ?
C151 C150 C149 123.1(7) . . ?
F17 C151 C150 120.4(8) . . ?
F17 C151 C152 120.0(8) . . ?
C150 C151 C152 119.6(7) . . ?
F18 C152 C153 120.4(8) . . ?
F18 C152 C151 120.2(8) . . ?
C153 C152 C151 119.3(7) . . ?
F19 C153 C152 119.1(8) . . ?
F19 C153 C154 120.9(8) . . ?
C152 C153 C154 119.9(7) . . ?
F20 C154 C153 118.3(8) . . ?
F20 C154 C149 120.3(8) . . ?
C153 C154 C149 121.3(7) . . ?
C161 P3 C169 107.0(5) . . ?
C161 P3 C165 105.5(5) . . ?
C169 P3 C165 106.9(5) . . ?
C161 P3 Pt2 112.2(4) . . ?
C169 P3 Pt2 112.6(4) . . ?
C165 P3 Pt2 112.2(4) . . ?
C162 C161 P3 114.4(6) . . ?
C162 C161 H16A 108.7 . . ?
P3 C161 H16A 108.7 . . ?
C162 C161 H16B 108.7 . . ?
P3 C161 H16B 108.7 . . ?
H16A C161 H16B 107.6 . . ?
C163 C162 C161 113.6(8) . . ?
C163 C162 H16C 108.9 . . ?
C161 C162 H16C 108.9 . . ?
C163 C162 H16D 108.9 . . ?
C161 C162 H16D 108.9 . . ?
H16C C162 H16D 107.7 . . ?
C164 C163 C162 111.9(9) . . ?
C164 C163 H16E 109.2 . . ?
C162 C163 H16E 109.2 . . ?
C164 C163 H16F 109.2 . . ?
C162 C163 H16F 109.2 . . ?
H16E C163 H16F 107.9 . . ?
C163 C164 H16G 109.5 . . ?
C163 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C163 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C166 C165 P3 117.3(7) . . ?
C166 C165 H16J 108.0 . . ?
P3 C165 H16J 108.0 . . ?
C166 C165 H16K 108.0 . . ?
P3 C165 H16K 108.0 . . ?
H16J C165 H16K 107.2 . . ?
C165 C166 C167 111.9(8) . . ?
C165 C166 H16L 109.2 . . ?
C167 C166 H16L 109.2 . . ?
C165 C166 H16M 109.2 . . ?
C167 C166 H16M 109.2 . . ?
H16L C166 H16M 107.9 . . ?
C168 C167 C166 109.2(8) . . ?
C168 C167 H16N 109.8 . . ?
C166 C167 H16N 109.8 . . ?
C168 C167 H16O 109.8 . . ?
C166 C167 H16O 109.8 . . ?
H16N C167 H16O 108.3 . . ?
C167 C168 H16P 109.5 . . ?
C167 C168 H16Q 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
C167 C168 H16R 109.5 . . ?
H16P C168 H16R 109.5 . . ?
H16Q C168 H16R 109.5 . . ?
C170 C169 P3 112.2(7) . . ?
C170 C169 H16S 109.2 . . ?
P3 C169 H16S 109.2 . . ?
C170 C169 H16T 109.2 . . ?
P3 C169 H16T 109.2 . . ?
H16S C169 H16T 107.9 . . ?
C169 C170 C171 114.8(9) . . ?
C169 C170 H17A 108.6 . . ?
C171 C170 H17A 108.6 . . ?
C169 C170 H17B 108.6 . . ?
C171 C170 H17B 108.6 . . ?
H17A C170 H17B 107.6 . . ?
C172 C171 C170 108.0(10) . . ?
C172 C171 H17C 110.1 . . ?
C170 C171 H17C 110.1 . . ?
C172 C171 H17D 110.1 . . ?
C170 C171 H17D 110.1 . . ?
H17C C171 H17D 108.4 . . ?
C171 C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C171 C172 H17G 109.5 . . ?
H17E C172 H17G 109.5 . . ?
H17F C172 H17G 109.5 . . ?
C185 P4 C181 107.4(5) . . ?
C185 P4 C189 102.5(4) . . ?
C181 P4 C189 106.6(4) . . ?
C185 P4 Pt2 117.8(4) . . ?
C181 P4 Pt2 112.9(4) . . ?
C189 P4 Pt2 108.6(4) . . ?
C182 C181 P4 115.0(6) . . ?
C182 C181 H18E 108.5 . . ?
P4 C181 H18E 108.5 . . ?
C182 C181 H18F 108.5 . . ?
P4 C181 H18F 108.5 . . ?
H18E C181 H18F 107.5 . . ?
C183 C182 C181 114.8(8) . . ?
C183 C182 H18G 108.6 . . ?
C181 C182 H18G 108.6 . . ?
C183 C182 H18H 108.6 . . ?
C181 C182 H18H 108.6 . . ?
H18G C182 H18H 107.5 . . ?
C182 C183 C184 112.5(9) . . ?
C182 C183 H18I 109.1 . . ?
C184 C183 H18I 109.1 . . ?
C182 C183 H18J 109.1 . . ?
C184 C183 H18J 109.1 . . ?
H18I C183 H18J 107.8 . . ?
C183 C184 H18K 109.5 . . ?
C183 C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C183 C184 H18M 109.5 . . ?
H18K C184 H18M 109.5 . . ?
H18L C184 H18M 109.5 . . ?
C186 C185 P4 118.0(6) . . ?
C186 C185 H18N 107.8 . . ?
P4 C185 H18N 107.8 . . ?
C186 C185 H18O 107.8 . . ?
P4 C185 H18O 107.8 . . ?
H18N C185 H18O 107.1 . . ?
C185 C186 C187 111.9(7) . . ?
C185 C186 H18P 109.2 . . ?
C187 C186 H18P 109.2 . . ?
C185 C186 H18Q 109.2 . . ?
C187 C186 H18Q 109.2 . . ?
H18P C186 H18Q 107.9 . . ?
C188 C187 C186 111.3(8) . . ?
C188 C187 H18R 109.4 . . ?
C186 C187 H18R 109.4 . . ?
C188 C187 H18S 109.4 . . ?
C186 C187 H18S 109.4 . . ?
H18R C187 H18S 108.0 . . ?
C187 C188 H18T 109.5 . . ?
C187 C188 H18U 109.5 . . ?
H18T C188 H18U 109.5 . . ?
C187 C188 H18V 109.5 . . ?
H18T C188 H18V 109.5 . . ?
H18U C188 H18V 109.5 . . ?
C190 C189 P4 112.4(6) . . ?
C190 C189 H18W 109.1 . . ?
P4 C189 H18W 109.1 . . ?
C190 C189 H18$ 109.1 . . ?
P4 C189 H18$ 109.1 . . ?
H18W C189 H18$ 107.8 . . ?
C189 C190 C191 114.1(8) . . ?
C189 C190 H19A 108.7 . . ?
C191 C190 H19A 108.7 . . ?
C189 C190 H19B 108.7 . . ?
C191 C190 H19B 108.7 . . ?
H19A C190 H19B 107.6 . . ?
C190 C191 C192 113.5(9) . . ?
C190 C191 H19C 108.9 . . ?
C192 C191 H19C 108.9 . . ?
C190 C191 H19D 108.9 . . ?
C192 C191 H19D 108.9 . . ?
H19C C191 H19D 107.7 . . ?
C191 C192 H19E 109.5 . . ?
C191 C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C191 C192 H19G 109.5 . . ?
H19E C192 H19G 109.5 . . ?
H19F C192 H19G 109.5 . . ?
C31B Pt2B C1B 177.1(5) . . ?
C31B Pt2B P3B 92.6(3) . . ?
C1B Pt2B P3B 88.3(3) . . ?
C31B Pt2B P4B 87.6(3) . . ?
C1B Pt2B P4B 91.7(3) . . ?
P3B Pt2B P4B 178.4(2) . . ?
C2B C1B Pt2B 176.5(11) . . ?
C1B C2B C3B 177.8(13) . . ?
C4B C3B C8B 118.6(7) . . ?
C4B C3B C2B 121.1(9) . . ?
C8B C3B C2B 120.1(8) . . ?
C5B C4B C3B 120.6(8) . . ?
C5B C4B H4B 119.7 . . ?
C3B C4B H4B 119.7 . . ?
C6B C5B C4B 120.6(8) . . ?
C6B C5B H5B 119.7 . . ?
C4B C5B H5B 119.7 . . ?
C5B C6B C7B 118.6(7) . . ?
C5B C6B C9B 123.3(7) . . ?
C7B C6B C9B 117.8(7) . . ?
C8B C7B C6B 120.5(8) . . ?
C8B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C7B C8B C3B 120.7(8) . . ?
C7B C8B H8B 119.6 . . ?
C3B C8B H8B 119.6 . . ?
C10B C9B C6B 179.4(15) . . ?
C9B C10B C11B 175.5(13) . . ?
C12B C11B C16B 118.6(6) . . ?
C12B C11B C10B 116.9(7) . . ?
C16B C11B C10B 124.5(7) . . ?
C13B C12B C11B 121.2(8) . . ?
C13B C12B H12B 119.4 . . ?
C11B C12B H12B 119.4 . . ?
C14B C13B C12B 119.7(8) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
C15B C14B C13B 120.1(8) . . ?
C15B C14B H14D 120.0 . . ?
C13B C14B H14D 120.0 . . ?
C14B C15B C16B 121.4(8) . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B H15B 119.3 . . ?
C11B C16B C15B 119.0(7) . . ?
C11B C16B C17B 125.6(6) . . ?
C15B C16B C17B 115.4(7) . . ?
O5B C17B O6B 122.3(8) . . ?
O5B C17B C16B 124.7(7) . . ?
O6B C17B C16B 113.0(7) . . ?
C17B O6B C18B 113.3(6) . . ?
C19B C18B O6B 103.2(5) . . ?
C19B C18B H8BX 111.1 . . ?
O6B C18B H8BX 111.1 . . ?
C19B C18B H8BY 111.1 . . ?
O6B C18B H8BY 111.1 . . ?
H8BX C18B H8BY 109.1 . . ?
C24B C19B C20B 111.9(7) . . ?
C24B C19B C18B 124.5(8) . . ?
C20B C19B C18B 123.5(8) . . ?
F11B C20B C21B 115.3(8) . . ?
F11B C20B C19B 119.3(8) . . ?
C21B C20B C19B 125.3(8) . . ?
F12B C21B C22B 119.9(8) . . ?
F12B C21B C20B 121.6(9) . . ?
C22B C21B C20B 118.5(8) . . ?
F13B C22B C23B 120.6(9) . . ?
F13B C22B C21B 119.6(9) . . ?
C23B C22B C21B 119.9(7) . . ?
F14B C23B C22B 120.3(9) . . ?
F14B C23B C24B 119.6(9) . . ?
C22B C23B C24B 120.1(8) . . ?
F15B C24B C23B 117.9(8) . . ?
F15B C24B C19B 117.8(8) . . ?
C23B C24B C19B 124.2(8) . . ?
C32B C31B Pt2B 178.2(9) . . ?
C31B C32B C33B 178.6(11) . . ?
C34B C33B C38B 118.8(7) . . ?
C34B C33B C32B 121.8(8) . . ?
C38B C33B C32B 119.1(8) . . ?
C35B C34B C33B 121.1(8) . . ?
C35B C34B H34B 119.4 . . ?
C33B C34B H34B 119.4 . . ?
C34B C35B C36B 119.4(8) . . ?
C34B C35B H35B 120.3 . . ?
C36B C35B H35B 120.3 . . ?
C37B C36B C35B 120.1(7) . . ?
C37B C36B C39B 117.9(7) . . ?
C35B C36B C39B 122.0(7) . . ?
C36B C37B C38B 120.5(8) . . ?
C36B C37B H37B 119.8 . . ?
C38B C37B H37B 119.8 . . ?
C37B C38B C33B 120.1(8) . . ?
C37B C38B H38B 120.0 . . ?
C33B C38B H38B 120.0 . . ?
C40B C39B C36B 177.6(9) . . ?
C39B C40B C41B 171.1(11) . . ?
C42B C41B C46B 119.3(7) . . ?
C42B C41B C40B 117.4(8) . . ?
C46B C41B C40B 123.2(8) . . ?
C41B C42B C43B 121.3(8) . . ?
C41B C42B H42B 119.4 . . ?
C43B C42B H42B 119.4 . . ?
C44B C43B C42B 119.5(8) . . ?
C44B C43B H43B 120.3 . . ?
C42B C43B H43B 120.3 . . ?
C43B C44B C45B 120.7(8) . . ?
C43B C44B H44B 119.7 . . ?
C45B C44B H44B 119.7 . . ?
C44B C45B C46B 120.9(8) . . ?
C44B C45B H45B 119.6 . . ?
C46B C45B H45B 119.6 . . ?
C45B C46B C41B 118.2(7) . . ?
C45B C46B C47B 115.1(7) . . ?
C41B C46B C47B 126.5(7) . . ?
O7B C47B O8B 120.9(9) . . ?
O7B C47B C46B 125.6(8) . . ?
O8B C47B C46B 113.6(7) . . ?
C47B O8B C48B 118.0(8) . . ?
O8B C48B C49B 107.7(6) . . ?
O8B C48B H48E 110.2 . . ?
C49B C48B H48E 110.2 . . ?
O8B C48B H48F 110.2 . . ?
C49B C48B H48F 110.2 . . ?
H48E C48B H48F 108.5 . . ?
C50B C49B C54B 116.8(7) . . ?
C50B C49B C48B 122.4(8) . . ?
C54B C49B C48B 120.7(8) . . ?
C51B C50B F16B 117.5(8) . . ?
C51B C50B C49B 123.3(7) . . ?
F16B C50B C49B 119.2(8) . . ?
F17B C51B C50B 122.1(8) . . ?
F17B C51B C52B 118.5(8) . . ?
C50B C51B C52B 119.3(8) . . ?
F18B C52B C53B 119.9(8) . . ?
F18B C52B C51B 120.6(8) . . ?
C53B C52B C51B 119.5(7) . . ?
F19B C53B C52B 119.6(8) . . ?
F19B C53B C54B 120.6(8) . . ?
C52B C53B C54B 119.7(7) . . ?
F20B C54B C53B 117.6(8) . . ?
F20B C54B C49B 121.1(8) . . ?
C53B C54B C49B 121.3(7) . . ?
C69B P3B C61B 107.2(5) . . ?
C69B P3B C65B 105.1(5) . . ?
C61B P3B C65B 104.5(5) . . ?
C69B P3B Pt2B 112.3(5) . . ?
C61B P3B Pt2B 109.4(5) . . ?
C65B P3B Pt2B 117.6(4) . . ?
C62B C61B P3B 110.6(7) . . ?
C62B C61B H61E 109.5 . . ?
P3B C61B H61E 109.5 . . ?
C62B C61B H61F 109.5 . . ?
P3B C61B H61F 109.5 . . ?
H61E C61B H61F 108.1 . . ?
C63B C62B C61B 115.9(9) . . ?
C63B C62B H62E 108.3 . . ?
C61B C62B H62E 108.3 . . ?
C63B C62B H62F 108.3 . . ?
C61B C62B H62F 108.3 . . ?
H62E C62B H62F 107.4 . . ?
C62B C63B C64B 110.3(9) . . ?
C62B C63B H63E 109.6 . . ?
C64B C63B H63E 109.6 . . ?
C62B C63B H63F 109.6 . . ?
C64B C63B H63F 109.6 . . ?
H63E C63B H63F 108.1 . . ?
C63B C64B H64G 109.5 . . ?
C63B C64B H64H 109.5 . . ?
H64G C64B H64H 109.5 . . ?
C63B C64B H64I 109.5 . . ?
H64G C64B H64I 109.5 . . ?
H64H C64B H64I 109.5 . . ?
C66B C65B P3B 113.4(7) . . ?
C66B C65B H65E 108.9 . . ?
P3B C65B H65E 108.9 . . ?
C66B C65B H65F 108.9 . . ?
P3B C65B H65F 108.9 . . ?
H65E C65B H65F 107.7 . . ?
C65B C66B C67B 113.8(9) . . ?
C65B C66B H66E 108.8 . . ?
C67B C66B H66E 108.8 . . ?
C65B C66B H66F 108.8 . . ?
C67B C66B H66F 108.8 . . ?
H66E C66B H66F 107.7 . . ?
C68B C67B C66B 111.6(9) . . ?
C68B C67B H67E 109.3 . . ?
C66B C67B H67E 109.3 . . ?
C68B C67B H67F 109.3 . . ?
C66B C67B H67F 109.3 . . ?
H67E C67B H67F 108.0 . . ?
C67B C68B H68G 109.5 . . ?
C67B C68B H68H 109.5 . . ?
H68G C68B H68H 109.5 . . ?
C67B C68B H68I 109.5 . . ?
H68G C68B H68I 109.5 . . ?
H68H C68B H68I 109.5 . . ?
C70B C69B P3B 111.8(7) . . ?
C70B C69B H69E 109.2 . . ?
P3B C69B H69E 109.2 . . ?
C70B C69B H69F 109.2 . . ?
P3B C69B H69F 109.2 . . ?
H69E C69B H69F 107.9 . . ?
C69B C70B C71B 118.3(9) . . ?
C69B C70B H70E 107.7 . . ?
C71B C70B H70E 107.7 . . ?
C69B C70B H70F 107.7 . . ?
C71B C70B H70F 107.7 . . ?
H70E C70B H70F 107.1 . . ?
C72B C71B C70B 107.3(10) . . ?
C72B C71B H71E 110.2 . . ?
C70B C71B H71E 110.2 . . ?
C72B C71B H71F 110.2 . . ?
C70B C71B H71F 110.2 . . ?
H71E C71B H71F 108.5 . . ?
C71B C72B H72G 109.5 . . ?
C71B C72B H72H 109.5 . . ?
H72G C72B H72H 109.5 . . ?
C71B C72B H72I 109.5 . . ?
H72G C72B H72I 109.5 . . ?
H72H C72B H72I 109.5 . . ?
C89B P4B C85B 105.2(5) . . ?
C89B P4B C81B 105.9(4) . . ?
C85B P4B C81B 106.6(5) . . ?
C89B P4B Pt2B 112.2(4) . . ?
C85B P4B Pt2B 114.3(3) . . ?
C81B P4B Pt2B 112.1(4) . . ?
C82B C81B P4B 112.7(6) . . ?
C82B C81B H81E 109.1 . . ?
P4B C81B H81E 109.1 . . ?
C82B C81B H81F 109.1 . . ?
P4B C81B H81F 109.1 . . ?
H81E C81B H81F 107.8 . . ?
C83B C82B C81B 113.0(8) . . ?
C83B C82B H82E 109.0 . . ?
C81B C82B H82E 109.0 . . ?
C83B C82B H82F 109.0 . . ?
C81B C82B H82F 109.0 . . ?
H82E C82B H82F 107.8 . . ?
C82B C83B C84B 111.6(9) . . ?
C82B C83B H83E 109.3 . . ?
C84B C83B H83E 109.3 . . ?
C82B C83B H83F 109.3 . . ?
C84B C83B H83F 109.3 . . ?
H83E C83B H83F 108.0 . . ?
C83B C84B H84G 109.5 . . ?
C83B C84B H84H 109.5 . . ?
H84G C84B H84H 109.5 . . ?
C83B C84B H84I 109.5 . . ?
H84G C84B H84I 109.5 . . ?
H84H C84B H84I 109.5 . . ?
C86B C85B P4B 117.4(7) . . ?
C86B C85B H85E 107.9 . . ?
P4B C85B H85E 107.9 . . ?
C86B C85B H85F 107.9 . . ?
P4B C85B H85F 107.9 . . ?
H85E C85B H85F 107.2 . . ?
C85B C86B C87B 112.0(9) . . ?
C85B C86B H86E 109.2 . . ?
C87B C86B H86E 109.2 . . ?
C85B C86B H86F 109.2 . . ?
C87B C86B H86F 109.2 . . ?
H86E C86B H86F 107.9 . . ?
C88B C87B C86B 112.3(9) . . ?
C88B C87B H87E 109.1 . . ?
C86B C87B H87E 109.1 . . ?
C88B C87B H87F 109.1 . . ?
C86B C87B H87F 109.1 . . ?
H87E C87B H87F 107.9 . . ?
C87B C88B H88G 109.5 . . ?
C87B C88B H88H 109.5 . . ?
H88G C88B H88H 109.5 . . ?
C87B C88B H88I 109.5 . . ?
H88G C88B H88I 109.5 . . ?
H88H C88B H88I 109.5 . . ?
C90B C89B P4B 115.5(7) . . ?
C90B C89B H89E 108.4 . . ?
P4B C89B H89E 108.4 . . ?
C90B C89B H89F 108.4 . . ?
P4B C89B H89F 108.4 . . ?
H89E C89B H89F 107.5 . . ?
C89B C90B C91B 113.3(9) . . ?
C89B C90B H90E 108.9 . . ?
C91B C90B H90E 108.9 . . ?
C89B C90B H90F 108.9 . . ?
C91B C90B H90F 108.9 . . ?
H90E C90B H90F 107.7 . . ?
C92B C91B C90B 113.3(10) . . ?
C92B C91B H91E 108.9 . . ?
C90B C91B H91E 108.9 . . ?
C92B C91B H91F 108.9 . . ?
C90B C91B H91F 108.9 . . ?
H91E C91B H91F 107.7 . . ?
C91B C92B H92G 109.5 . . ?
C91B C92B H92H 109.5 . . ?
H92G C92B H92H 109.5 . . ?
C91B C92B H92I 109.5 . . ?
H92G C92B H92I 109.5 . . ?
H92H C92B H92I 109.5 . . ?

_refine_diff_density_max         3.457
_refine_diff_density_min         -3.132
_refine_diff_density_rms         0.124


