#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302852.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302852
loop_
_publ_author_name
'Michelle L. Weir'
'Ian A. Cade'
'Nathan L. Kilah'
'Xiangting Zhou'
'S. Bruce Wild'
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' sbw@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' S. Bruce Wild '
_publ_contact_author_phone       ' 61 2 6125 4236 '
_publ_section_title
;
Asymmetric Synthesis of Bis(tertiary arsines): Highly Stereoselective
Alkylations of Diastereomers of a Chiral Phosphine-Stabilized Bis(arsenium
triflate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7482
_journal_page_last               7490
_journal_paper_doi               10.1021/ic900797y
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_compound_source        local
_chemical_formula_moiety         '(C36 H40 As2 P2 Pt1), (C1 F3 O3 S1)2 '
_chemical_formula_sum            'C38 H40 As2 F6 O6 P2 Pt S2'
_chemical_formula_weight         1177.73
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-04-14
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9541(2)
_cell_length_b                   16.5910(1)
_cell_length_c                   18.8238(2)
_cell_measurement_reflns_used    48061
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     4357.94(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61481
_diffrn_reflns_theta_full        27.490
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.817
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.965
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.44
_refine_ls_abs_structure_details 'Flack (1983), 4486 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.024(4)
_refine_ls_extinction_coef       50(10)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.8661
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         9978
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.011394
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0534
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0534
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                8962
_reflns_number_total             10011
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.33
_oxford_diffrn_Wilson_scale      29.01
_oxford_refine_ls_r_factor_ref   0.0286
_oxford_refine_ls_scale          0.33715(18)
_oxford_reflns_number_all        9978
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '9301834 MLW3.17'
_cod_data_source_file            ic900797y_si_001_2.cif
_cod_data_source_block           cade015_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C38 H40 As2 F6 O6 P2 Pt1 S2'
_cod_database_code               4302852
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Pt1 Pt 0.355061(10) 0.823189(8) 0.285139(7) 0.0275 1.0000 Uani . . . . . . .
P2 P 0.25309(7) 0.72281(6) 0.25341(6) 0.0309 1.0000 Uani . . . . . . .
P3 P 0.40360(7) 0.74110(6) 0.37544(5) 0.0275 1.0000 Uani . . . . . . .
As4 As 0.32489(3) 0.90510(2) 0.18044(2) 0.0336 1.0000 Uani . . . . . . .
As5 As 0.44552(3) 0.93902(2) 0.32419(2) 0.0328 1.0000 Uani . . . . . . .
C20 C 0.1287(3) 0.7444(3) 0.2711(3) 0.0517 1.0000 Uani . . . . . . .
C21 C 0.2624(3) 0.6900(2) 0.1621(2) 0.0396 1.0000 Uani . . . . . . .
C22 C 0.3488(5) 0.6582(3) 0.1406(2) 0.0637 1.0000 Uani . . . . . . .
C23 C 0.3628(7) 0.6385(4) 0.0699(3) 0.0921 1.0000 Uani . . . . . . .
C24 C 0.2901(7) 0.6518(4) 0.0211(3) 0.0939 1.0000 Uani . . . . . . .
C25 C 0.2061(6) 0.6825(4) 0.0423(3) 0.0835 1.0000 Uani . . . . . . .
C26 C 0.1904(4) 0.7020(3) 0.1137(3) 0.0612 1.0000 Uani . . . . . . .
C27 C 0.2802(3) 0.6348(2) 0.3074(2) 0.0332 1.0000 Uani . . . . . . .
C28 C 0.2371(3) 0.5603(2) 0.2942(2) 0.0394 1.0000 Uani . . . . . . .
C29 C 0.2614(4) 0.4946(2) 0.3365(3) 0.0449 1.0000 Uani . . . . . . .
C30 C 0.5296(3) 0.7182(3) 0.3783(2) 0.0371 1.0000 Uani . . . . . . .
C31 C 0.3708(3) 0.7755(2) 0.4631(2) 0.0337 1.0000 Uani . . . . . . .
C32 C 0.2927(3) 0.8259(3) 0.4714(2) 0.0410 1.0000 Uani . . . . . . .
C33 C 0.2674(4) 0.8548(3) 0.5372(3) 0.0565 1.0000 Uani . . . . . . .
C34 C 0.3205(4) 0.8335(3) 0.5961(3) 0.0616 1.0000 Uani . . . . . . .
C35 C 0.3982(4) 0.7824(3) 0.5895(3) 0.0594 1.0000 Uani . . . . . . .
C36 C 0.4243(3) 0.7538(3) 0.5231(2) 0.0452 1.0000 Uani . . . . . . .
C37 C 0.3469(3) 0.6429(2) 0.36151(19) 0.0321 1.0000 Uani . . . . . . .
C38 C 0.3709(3) 0.5761(2) 0.4034(2) 0.0346 1.0000 Uani . . . . . . .
C39 C 0.3270(3) 0.5027(2) 0.3903(2) 0.0436 1.0000 Uani . . . . . . .
C40 C 0.3928(4) 0.8691(3) 0.0976(2) 0.0542 1.0000 Uani . . . . . . .
C41 C 0.1961(3) 0.9233(3) 0.1497(2) 0.0389 1.0000 Uani . . . . . . .
C42 C 0.1661(3) 0.9035(3) 0.0821(3) 0.0546 1.0000 Uani . . . . . . .
C43 C 0.0708(4) 0.9134(5) 0.0630(3) 0.0846 1.0000 Uani . . . . . . .
C44 C 0.0070(5) 0.9428(5) 0.1100(4) 0.0882 1.0000 Uani . . . . . . .
C45 C 0.0361(4) 0.9631(5) 0.1780(4) 0.0826 1.0000 Uani . . . . . . .
C46 C 0.1303(4) 0.9525(3) 0.1978(3) 0.0579 1.0000 Uani . . . . . . .
C47 C 0.3800(3) 1.0124(2) 0.1968(2) 0.0458 1.0000 Uani . . . . . . .
C50 C 0.3689(4) 1.0065(3) 0.3839(3) 0.0462 1.0000 Uani . . . . . . .
C51 C 0.5650(3) 0.9267(2) 0.3725(2) 0.0369 1.0000 Uani . . . . . . .
C52 C 0.6477(4) 0.9137(3) 0.3330(2) 0.0479 1.0000 Uani . . . . . . .
C53 C 0.7346(4) 0.9009(4) 0.3675(3) 0.0605 1.0000 Uani . . . . . . .
C54 C 0.7377(4) 0.9004(4) 0.4404(3) 0.0651 1.0000 Uani . . . . . . .
C55 C 0.6562(4) 0.9122(3) 0.4792(3) 0.0638 1.0000 Uani . . . . . . .
C56 C 0.5694(4) 0.9259(3) 0.4462(2) 0.0459 1.0000 Uani . . . . . . .
C57 C 0.4711(3) 1.0054(3) 0.2399(2) 0.0448 1.0000 Uani . . . . . . .
C60 C 0.7537(6) 0.2701(4) 0.6863(4) 0.0835 1.0000 Uani . . . . . . .
F61 F 0.7267(3) 0.3449(3) 0.6862(3) 0.1222 1.0000 Uani . . . . . . .
F62 F 0.6963(4) 0.2290(4) 0.6432(3) 0.1567 1.0000 Uani . . . . . . .
F63 F 0.7357(4) 0.2425(3) 0.7502(3) 0.1310 1.0000 Uani . . . . . . .
S70 S 0.87829(12) 0.25828(7) 0.66170(7) 0.0643 1.0000 Uani . . . . . . .
O71 O 0.8830(4) 0.2883(3) 0.5910(2) 0.0961 1.0000 Uani . . . . . . .
O72 O 0.9257(3) 0.3098(2) 0.7113(2) 0.0826 1.0000 Uani . . . . . . .
O73 O 0.8944(4) 0.1745(2) 0.6710(3) 0.1298 1.0000 Uani . . . . . . .
C820 C 0.5474(11) 0.4425(8) 0.5953(7) 0.0728 0.334(7) Uani D U P . . . .
C821 C 0.4984(6) 0.4655(4) 0.6037(4) 0.0645 0.666(7) Uani D U P . . . .
F830 F 0.5400(15) 0.4225(13) 0.6613(8) 0.1013 0.334(7) Uani D U P . . . .
F831 F 0.4882(8) 0.4402(6) 0.6704(4) 0.1080 0.666(7) Uani D U P . . . .
F840 F 0.4742(13) 0.4235(13) 0.5556(10) 0.1208 0.334(7) Uani D U P . . . .
F841 F 0.4108(6) 0.4661(5) 0.5744(5) 0.1241 0.666(7) Uani D U P . . . .
F850 F 0.6271(14) 0.4126(8) 0.5719(7) 0.1099 0.334(7) Uani D U P . . . .
F851 F 0.5382(9) 0.4013(4) 0.5712(4) 0.1197 0.666(7) Uani D U P . . . .
O860 O 0.5413(16) 0.566(2) 0.5121(10) 0.0780 0.334(7) Uani D U P . . . .
O861 O 0.5646(6) 0.5704(9) 0.5188(5) 0.0832 0.666(7) Uani D U P . . . .
O870 O 0.6335(15) 0.5750(17) 0.6333(14) 0.0664 0.334(7) Uani D U P . . . .
O871 O 0.6508(7) 0.5489(9) 0.6236(7) 0.0760 0.666(7) Uani D U P . . . .
O880 O 0.4709(13) 0.5774(12) 0.6174(13) 0.1066 0.334(7) Uani D U P . . . .
O881 O 0.4927(6) 0.6131(5) 0.6360(5) 0.0915 0.666(7) Uani D U P . . . .
S810 S 0.5640(10) 0.5468(7) 0.5839(7) 0.1214 0.334(7) Uani D . P . . . .
S811 S 0.55708(18) 0.55887(19) 0.59351(19) 0.0491 0.666(7) Uani D . P . . . .
H201 H 0.1215 0.7628 0.3215 0.0630 1.0000 Uiso R . . . . . .
H202 H 0.1062 0.7879 0.2383 0.0630 1.0000 Uiso R . . . . . .
H203 H 0.0896 0.6947 0.2635 0.0630 1.0000 Uiso R . . . . . .
H221 H 0.4010 0.6491 0.1762 0.0777 1.0000 Uiso R . . . . . .
H231 H 0.4254 0.6151 0.0542 0.1071 1.0000 Uiso R . . . . . .
H241 H 0.3004 0.6380 -0.0300 0.1139 1.0000 Uiso R . . . . . .
H251 H 0.1543 0.6918 0.0065 0.1021 1.0000 Uiso R . . . . . .
H261 H 0.1273 0.7245 0.1293 0.0740 1.0000 Uiso R . . . . . .
H281 H 0.1897 0.5542 0.2547 0.0481 1.0000 Uiso R . . . . . .
H291 H 0.2308 0.4411 0.3276 0.0543 1.0000 Uiso R . . . . . .
H301 H 0.5508 0.6987 0.3305 0.0446 1.0000 Uiso R . . . . . .
H302 H 0.5665 0.7677 0.3913 0.0446 1.0000 Uiso R . . . . . .
H303 H 0.5414 0.6752 0.4145 0.0446 1.0000 Uiso R . . . . . .
H321 H 0.2539 0.8417 0.4289 0.0499 1.0000 Uiso R . . . . . .
H331 H 0.2106 0.8910 0.5424 0.0679 1.0000 Uiso R . . . . . .
H341 H 0.3027 0.8553 0.6438 0.0735 1.0000 Uiso R . . . . . .
H351 H 0.4351 0.7661 0.6327 0.0722 1.0000 Uiso R . . . . . .
H361 H 0.4816 0.7180 0.5182 0.0548 1.0000 Uiso R . . . . . .
H381 H 0.4195 0.5814 0.4421 0.0407 1.0000 Uiso R . . . . . .
H391 H 0.3431 0.4551 0.4205 0.0524 1.0000 Uiso R . . . . . .
H401 H 0.3774 0.9052 0.0566 0.0658 1.0000 Uiso R . . . . . .
H402 H 0.4634 0.8705 0.1069 0.0658 1.0000 Uiso R . . . . . .
H403 H 0.3730 0.8127 0.0860 0.0658 1.0000 Uiso R . . . . . .
H421 H 0.2128 0.8816 0.0468 0.0661 1.0000 Uiso R . . . . . .
H431 H 0.0497 0.8995 0.0137 0.1012 1.0000 Uiso R . . . . . .
H441 H -0.0618 0.9489 0.0960 0.1048 1.0000 Uiso R . . . . . .
H451 H -0.0110 0.9860 0.2125 0.0991 1.0000 Uiso R . . . . . .
H461 H 0.1510 0.9658 0.2472 0.0706 1.0000 Uiso R . . . . . .
H471 H 0.3327 1.0462 0.2234 0.0549 1.0000 Uiso R . . . . . .
H472 H 0.3946 1.0384 0.1501 0.0549 1.0000 Uiso R . . . . . .
H501 H 0.4073 1.0542 0.3997 0.0574 1.0000 Uiso R . . . . . .
H502 H 0.3115 1.0254 0.3567 0.0574 1.0000 Uiso R . . . . . .
H503 H 0.3475 0.9752 0.4265 0.0574 1.0000 Uiso R . . . . . .
H521 H 0.6448 0.9134 0.2799 0.0577 1.0000 Uiso R . . . . . .
H531 H 0.7945 0.8928 0.3392 0.0712 1.0000 Uiso R . . . . . .
H541 H 0.8002 0.8909 0.4650 0.0784 1.0000 Uiso R . . . . . .
H551 H 0.6595 0.9111 0.5323 0.0761 1.0000 Uiso R . . . . . .
H561 H 0.5103 0.9352 0.4751 0.0555 1.0000 Uiso R . . . . . .
H571 H 0.4928 1.0602 0.2550 0.0541 1.0000 Uiso R . . . . . .
H572 H 0.5221 0.9794 0.2104 0.0541 1.0000 Uiso R . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
As 0.0499 2.0058 16.6723 2.6345 6.0701 0.2647 3.4313 12.9479 4.2779 47.7972
2.5310 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103
11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 8 -7 0.210
0 -4 1 0.250
-3 14 13 0.218
11 -1 -8 0.136
-14 1 14 0.220
-2 0 -3 0.062
2 0 3 0.153
3 4 2 0.225
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P2 . Pt1 . P3 . 86.80(4) yes
P2 . Pt1 . As4 . 95.06(3) yes
P3 . Pt1 . As4 . 171.68(3) yes
P2 . Pt1 . As5 . 172.65(3) yes
P3 . Pt1 . As5 . 95.34(3) yes
As4 . Pt1 . As5 . 83.821(14) yes
Pt1 . P2 . C20 . 114.11(15) yes
Pt1 . P2 . C21 . 115.23(14) yes
C20 . P2 . C21 . 107.7(2) yes
Pt1 . P2 . C27 . 108.16(13) yes
C20 . P2 . C27 . 104.9(2) yes
C21 . P2 . C27 . 105.92(18) yes
Pt1 . P3 . C30 . 116.02(14) yes
Pt1 . P3 . C31 . 114.65(13) yes
C30 . P3 . C31 . 106.7(2) yes
Pt1 . P3 . C37 . 107.24(13) yes
C30 . P3 . C37 . 103.8(2) yes
C31 . P3 . C37 . 107.61(17) yes
Pt1 . As4 . C40 . 113.52(14) yes
Pt1 . As4 . C41 . 119.79(12) yes
C40 . As4 . C41 . 105.5(2) yes
Pt1 . As4 . C47 . 108.17(13) yes
C40 . As4 . C47 . 102.5(2) yes
C41 . As4 . C47 . 105.80(18) yes
Pt1 . As5 . C50 . 110.65(15) yes
Pt1 . As5 . C51 . 121.07(12) yes
C50 . As5 . C51 . 105.7(2) yes
Pt1 . As5 . C57 . 107.17(13) yes
C50 . As5 . C57 . 104.4(2) yes
C51 . As5 . C57 . 106.65(19) yes
P2 . C20 . H201 . 109.5 no
P2 . C20 . H202 . 109.4 no
H201 . C20 . H202 . 109.5 no
P2 . C20 . H203 . 109.6 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
P2 . C21 . C22 . 117.2(3) yes
P2 . C21 . C26 . 122.4(4) yes
C22 . C21 . C26 . 120.2(5) yes
C21 . C22 . C23 . 119.8(6) yes
C21 . C22 . H221 . 120.0 no
C23 . C22 . H221 . 120.3 no
C22 . C23 . C24 . 119.6(7) yes
C22 . C23 . H231 . 119.9 no
C24 . C23 . H231 . 120.5 no
C23 . C24 . C25 . 120.3(6) yes
C23 . C24 . H241 . 119.7 no
C25 . C24 . H241 . 120.0 no
C24 . C25 . C26 . 120.7(6) yes
C24 . C25 . H251 . 119.4 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C21 . 119.3(6) yes
C25 . C26 . H261 . 120.4 no
C21 . C26 . H261 . 120.3 no
P2 . C27 . C28 . 121.4(3) yes
P2 . C27 . C37 . 118.2(3) yes
C28 . C27 . C37 . 120.4(4) yes
C27 . C28 . C29 . 119.1(4) yes
C27 . C28 . H281 . 120.5 no
C29 . C28 . H281 . 120.4 no
C28 . C29 . C39 . 120.5(4) yes
C28 . C29 . H291 . 119.8 no
C39 . C29 . H291 . 119.7 no
P3 . C30 . H301 . 109.3 no
P3 . C30 . H302 . 109.6 no
H301 . C30 . H302 . 109.5 no
P3 . C30 . H303 . 109.4 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
P3 . C31 . C32 . 119.6(3) yes
P3 . C31 . C36 . 121.3(3) yes
C32 . C31 . C36 . 119.0(4) yes
C31 . C32 . C33 . 121.0(4) yes
C31 . C32 . H321 . 119.6 no
C33 . C32 . H321 . 119.4 no
C32 . C33 . C34 . 119.9(5) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 120.0 no
C33 . C34 . C35 . 120.4(4) yes
C33 . C34 . H341 . 119.8 no
C35 . C34 . H341 . 119.8 no
C34 . C35 . C36 . 119.8(5) yes
C34 . C35 . H351 . 119.9 no
C36 . C35 . H351 . 120.3 no
C31 . C36 . C35 . 119.9(4) yes
C31 . C36 . H361 . 120.3 no
C35 . C36 . H361 . 119.8 no
P3 . C37 . C27 . 118.8(3) yes
P3 . C37 . C38 . 121.3(3) yes
C27 . C37 . C38 . 119.8(4) yes
C37 . C38 . C39 . 119.3(4) yes
C37 . C38 . H381 . 120.3 no
C39 . C38 . H381 . 120.5 no
C38 . C39 . C29 . 120.9(4) yes
C38 . C39 . H391 . 119.6 no
C29 . C39 . H391 . 119.6 no
As4 . C40 . H401 . 109.5 no
As4 . C40 . H402 . 109.6 no
H401 . C40 . H402 . 109.5 no
As4 . C40 . H403 . 109.3 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
As4 . C41 . C42 . 121.9(4) yes
As4 . C41 . C46 . 118.9(3) yes
C42 . C41 . C46 . 119.2(4) yes
C41 . C42 . C43 . 120.2(5) yes
C41 . C42 . H421 . 120.1 no
C43 . C42 . H421 . 119.7 no
C42 . C43 . C44 . 120.4(6) yes
C42 . C43 . H431 . 119.7 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C45 . 120.1(6) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 120.0 no
C44 . C45 . C46 . 119.9(6) yes
C44 . C45 . H451 . 120.1 no
C46 . C45 . H451 . 120.0 no
C45 . C46 . C41 . 120.2(5) yes
C45 . C46 . H461 . 119.9 no
C41 . C46 . H461 . 119.9 no
As4 . C47 . C57 . 110.1(3) yes
As4 . C47 . H471 . 109.2 no
C57 . C47 . H471 . 109.2 no
As4 . C47 . H472 . 109.4 no
C57 . C47 . H472 . 109.5 no
H471 . C47 . H472 . 109.5 no
As5 . C50 . H501 . 109.7 no
As5 . C50 . H502 . 109.2 no
H501 . C50 . H502 . 109.5 no
As5 . C50 . H503 . 109.5 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
As5 . C51 . C52 . 119.1(3) yes
As5 . C51 . C56 . 121.1(4) yes
C52 . C51 . C56 . 119.7(4) yes
C51 . C52 . C53 . 119.8(4) yes
C51 . C52 . H521 . 120.2 no
C53 . C52 . H521 . 120.0 no
C52 . C53 . C54 . 119.7(5) yes
C52 . C53 . H531 . 120.1 no
C54 . C53 . H531 . 120.3 no
C53 . C54 . C55 . 120.5(5) yes
C53 . C54 . H541 . 119.5 no
C55 . C54 . H541 . 119.9 no
C54 . C55 . C56 . 120.8(5) yes
C54 . C55 . H551 . 119.6 no
C56 . C55 . H551 . 119.6 no
C51 . C56 . C55 . 119.4(5) yes
C51 . C56 . H561 . 120.3 no
C55 . C56 . H561 . 120.3 no
C47 . C57 . As5 . 108.9(3) yes
C47 . C57 . H571 . 109.7 no
As5 . C57 . H571 . 109.6 no
C47 . C57 . H572 . 109.5 no
As5 . C57 . H572 . 109.7 no
H571 . C57 . H572 . 109.5 no
F61 . C60 . F62 . 108.4(7) yes
F61 . C60 . F63 . 106.3(6) yes
F62 . C60 . F63 . 105.4(6) yes
F61 . C60 . S70 . 112.5(5) yes
F62 . C60 . S70 . 111.5(5) yes
F63 . C60 . S70 . 112.4(6) yes
C60 . S70 . O71 . 104.2(3) yes
C60 . S70 . O72 . 102.3(3) yes
O71 . S70 . O72 . 112.4(3) yes
C60 . S70 . O73 . 103.1(3) yes
O71 . S70 . O73 . 116.8(3) yes
O72 . S70 . O73 . 115.6(4) yes
C821 . C820 . F830 . 82.1(18) yes
F830 . C820 . F840 . 115.3(17) yes
F830 . C820 . F850 . 107.3(14) yes
F840 . C820 . F850 . 112.7(17) yes
F830 . C820 . S810 . 112.4(13) yes
F840 . C820 . S810 . 105.7(12) yes
F850 . C820 . S810 . 102.8(10) yes
F831 . C821 . F841 . 107.0(8) yes
F840 . C821 . F841 . 55.5(10) yes
F831 . C821 . F851 . 102.9(7) yes
F841 . C821 . F851 . 101.2(8) yes
F831 . C821 . S811 . 115.5(7) yes
F841 . C821 . S811 . 111.9(6) yes
F851 . C821 . S811 . 117.0(6) yes
C820 . S810 . O880 . 99.5(11) yes
C820 . S810 . O860 . 108.1(15) yes
O880 . S810 . O860 . 97.3(17) yes
C820 . S810 . O870 . 109.5(14) yes
O880 . S810 . O870 . 101.5(15) yes
O860 . S810 . O870 . 134.1(19) yes
C821 . S811 . O881 . 101.0(4) yes
C821 . S811 . O871 . 106.2(7) yes
O881 . S811 . O871 . 113.8(6) yes
C821 . S811 . O861 . 105.1(6) yes
O881 . S811 . O861 . 119.3(7) yes
O871 . S811 . O861 . 109.8(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . P2 . 2.2704(10) yes
Pt1 . P3 . 2.2810(9) yes
Pt1 . As4 . 2.4307(4) yes
Pt1 . As5 . 2.4139(4) yes
P2 . C20 . 1.803(4) yes
P2 . C21 . 1.808(4) yes
P2 . C27 . 1.820(4) yes
P3 . C30 . 1.800(4) yes
P3 . C31 . 1.806(4) yes
P3 . C37 . 1.831(4) yes
As4 . C40 . 1.921(5) yes
As4 . C41 . 1.912(4) yes
As4 . C47 . 1.963(4) yes
As5 . C50 . 1.914(4) yes
As5 . C51 . 1.910(4) yes
As5 . C57 . 1.963(4) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . C22 . 1.377(7) yes
C21 . C26 . 1.371(6) yes
C22 . C23 . 1.386(7) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.386(11) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.338(10) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.399(8) yes
C25 . H251 . 1.000 no
C26 . H261 . 1.000 no
C27 . C28 . 1.396(5) yes
C27 . C37 . 1.386(6) yes
C28 . C29 . 1.391(6) yes
C28 . H281 . 1.000 no
C29 . C39 . 1.372(7) yes
C29 . H291 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
C31 . C32 . 1.382(6) yes
C31 . C36 . 1.400(6) yes
C32 . C33 . 1.374(6) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.379(7) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.382(7) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.386(6) yes
C35 . H351 . 1.000 no
C36 . H361 . 1.000 no
C37 . C38 . 1.401(5) yes
C38 . C39 . 1.384(6) yes
C38 . H381 . 1.000 no
C39 . H391 . 1.000 no
C40 . H401 . 1.000 no
C40 . H402 . 1.000 no
C40 . H403 . 1.000 no
C41 . C42 . 1.378(6) yes
C41 . C46 . 1.377(6) yes
C42 . C43 . 1.387(7) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.347(9) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.384(9) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.378(8) yes
C45 . H451 . 1.000 no
C46 . H461 . 1.000 no
C47 . C57 . 1.513(6) yes
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C50 . H503 . 1.000 no
C51 . C52 . 1.391(6) yes
C51 . C56 . 1.388(6) yes
C52 . C53 . 1.392(7) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.373(8) yes
C53 . H531 . 1.000 no
C54 . C55 . 1.367(8) yes
C54 . H541 . 1.000 no
C55 . C56 . 1.380(7) yes
C55 . H551 . 1.000 no
C56 . H561 . 1.000 no
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C60 . F61 . 1.297(7) yes
C60 . F62 . 1.329(8) yes
C60 . F63 . 1.312(8) yes
C60 . S70 . 1.810(8) yes
S70 . O71 . 1.422(4) yes
S70 . O72 . 1.428(4) yes
S70 . O73 . 1.418(4) yes
C820 . C821 . 0.799(15) yes
C820 . F830 . 1.289(9) yes
C820 . F831 . 1.638(17) yes
C820 . F840 . 1.305(9) yes
C820 . F850 . 1.294(9) yes
C820 . F851 . 0.831(15) yes
C820 . S810 . 1.759(9) yes
C820 . S811 . 1.936(15) yes
C821 . F830 . 1.42(2) yes
C821 . F831 . 1.331(7) yes
C821 . F840 . 1.193(19) yes
C821 . F841 . 1.342(8) yes
C821 . F851 . 1.349(7) yes
C821 . S810 . 1.671(15) yes
C821 . S811 . 1.762(7) yes
F830 . F831 . 0.80(2) yes
F830 . F851 . 1.732(19) yes
F840 . F841 . 1.19(2) yes
F840 . F851 . 1.010(17) yes
F850 . F851 . 1.255(19) yes
O860 . S810 . 1.425(9) yes
O860 . S811 . 1.552(19) yes
O861 . S810 . 1.287(18) yes
O861 . S811 . 1.423(7) yes
O870 . S810 . 1.422(9) yes
O870 . S811 . 1.330(17) yes
O871 . S810 . 1.424(17) yes
O871 . S811 . 1.435(7) yes
O880 . S810 . 1.532(9) yes
O880 . S811 . 1.321(17) yes
O881 . S810 . 1.778(17) yes
O881 . S811 . 1.502(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C22 . H221 . O72 4_664 144 1.00 2.60 3.457(8) yes
C25 . H251 . O71 3_655 138 1.00 2.49 3.305(8) yes
C30 . H301 . O72 4_664 162 1.00 2.27 3.239(8) yes
C30 . H303 . O860 . 170 1.00 2.58 3.566(8) yes
C32 . H321 . O870 2_466 153 1.00 2.47 3.395(8) yes
C32 . H321 . O871 2_466 144 1.00 2.52 3.381(8) yes
C33 . H331 . O861 2_466 141 1.00 2.43 3.265(8) yes
C38 . H381 . O860 . 165 1.00 2.17 3.142(8) yes
C38 . H381 . O861 . 165 1.00 2.49 3.469(8) yes
C40 . H402 . O73 4_664 152 1.00 2.44 3.353(8) yes
C46 . H461 . O870 2_466 143 1.00 2.36 3.213(8) yes
C46 . H461 . O871 2_466 155 1.00 2.44 3.375(8) yes
C52 . H521 . O73 4_664 144 1.00 2.58 3.433(8) yes
C57 . H571 . O72 2_466 140 1.00 2.44 3.263(8) yes
