#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/12/4081260.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_4081260
loop_
_publ_author_name
'Colebatch, Annie L.'
'Cade, Ian A.'
'Hill, Anthony F.'
'Bhadbhade, Mohan M.'
_publ_section_title
;
 η2-Allenyl- and η2-Alkynylphosphonium Complexes of Platinum
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4766
_journal_paper_doi               10.1021/om400406s
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C58.50 H51 Cl3 F6 P4 Pt1'
_chemical_formula_sum            'C58.5 H51 Cl3 F6 P4 Pt'
_chemical_formula_weight         1293.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                91.5089(6)
_cell_angle_beta                 90.8490(9)
_cell_angle_gamma                105.0660(8)
_cell_formula_units_Z            2
_cell_length_a                   10.48060(10)
_cell_length_b                   12.4260(2)
_cell_length_c                   21.6032(3)
_cell_measurement_reflns_used    72883
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2715.09(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows v. 2.01'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.060
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55987
_diffrn_reflns_theta_full        27.476
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.578
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0278
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.0032570
_refine_ls_shift/su_mean         0.0001533
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.02P)² + 5.80P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0670
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0670
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                11211
_reflns_number_total             12392
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.84
_oxford_diffrn_Wilson_scale      22.77
_oxford_refine_ls_r_factor_ref   0.0333
_oxford_refine_ls_scale          0.25152(8)
_oxford_reflns_number_all        12360
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om400406s_si_002.cif
_cod_data_source_block           Compound_8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C58.50 H51 Cl3 F6 P4 Pt1'
_cod_database_code               4081260
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Pt1 Pt 0.517049(11) 0.251981(9) 0.283513(5) 0.0215 1.0000 Uani .
P1 P 0.59031(8) 0.27149(7) 0.13401(4) 0.0245 1.0000 Uani .
P2 P 0.31835(7) 0.30203(6) 0.28819(4) 0.0240 1.0000 Uani .
P3 P 0.50745(8) 0.13619(6) 0.36417(4) 0.0232 1.0000 Uani .
P4 P 0.87847(10) 0.69172(8) 0.17084(4) 0.0371 1.0000 Uani .
C1 C 0.8114(3) 0.2403(3) 0.25800(17) 0.0353 1.0000 Uani .
C2 C 0.6982(3) 0.2647(2) 0.24989(14) 0.0232 1.0000 Uani .
C3 C 0.6349(3) 0.3278(3) 0.20919(13) 0.0241 1.0000 Uani .
C11 C 0.4724(3) 0.3333(3) 0.09739(15) 0.0282 1.0000 Uani .
C12 C 0.4768(4) 0.4440(3) 0.11255(17) 0.0376 1.0000 Uani .
C13 C 0.3979(4) 0.4973(3) 0.0792(2) 0.0459 1.0000 Uani .
C14 C 0.3180(4) 0.4416(4) 0.03111(19) 0.0474 1.0000 Uani .
C15 C 0.3132(4) 0.3325(4) 0.0166(2) 0.0500 1.0000 Uani .
C16 C 0.3900(4) 0.2780(3) 0.04959(17) 0.0392 1.0000 Uani .
C21 C 0.7315(3) 0.3011(3) 0.08453(15) 0.0290 1.0000 Uani .
C22 C 0.7205(4) 0.2581(3) 0.02357(17) 0.0418 1.0000 Uani .
C23 C 0.8288(4) 0.2845(4) -0.01435(18) 0.0472 1.0000 Uani .
C24 C 0.9473(4) 0.3528(3) 0.00752(18) 0.0438 1.0000 Uani .
C25 C 0.9581(4) 0.3955(3) 0.06703(18) 0.0410 1.0000 Uani .
C26 C 0.8511(3) 0.3701(3) 0.10613(16) 0.0326 1.0000 Uani .
C31 C 0.5278(3) 0.1218(3) 0.13350(14) 0.0279 1.0000 Uani .
C32 C 0.3959(4) 0.0726(3) 0.14657(17) 0.0368 1.0000 Uani .
C33 C 0.3506(4) -0.0423(3) 0.14629(19) 0.0468 1.0000 Uani .
C34 C 0.4350(4) -0.1078(3) 0.13376(19) 0.0482 1.0000 Uani .
C35 C 0.5659(4) -0.0602(3) 0.12194(18) 0.0452 1.0000 Uani .
C36 C 0.6132(4) 0.0548(3) 0.12197(17) 0.0379 1.0000 Uani .
C41 C 0.3306(3) 0.4466(3) 0.26900(15) 0.0289 1.0000 Uani .
C42 C 0.4543(4) 0.5217(3) 0.27184(18) 0.0384 1.0000 Uani .
C43 C 0.4678(4) 0.6342(3) 0.2637(2) 0.0524 1.0000 Uani .
C44 C 0.3590(5) 0.6719(3) 0.2512(2) 0.0520 1.0000 Uani .
C45 C 0.2346(5) 0.5986(3) 0.2478(2) 0.0509 1.0000 Uani .
C46 C 0.2203(4) 0.4864(3) 0.25732(19) 0.0407 1.0000 Uani .
C51 C 0.1900(3) 0.2149(3) 0.23779(15) 0.0267 1.0000 Uani .
C52 C 0.1541(3) 0.2480(3) 0.18031(16) 0.0336 1.0000 Uani .
C53 C 0.0604(4) 0.1738(3) 0.14280(17) 0.0413 1.0000 Uani .
C54 C 0.0036(4) 0.0675(3) 0.16134(19) 0.0457 1.0000 Uani .
C55 C 0.0413(4) 0.0330(3) 0.21764(19) 0.0449 1.0000 Uani .
C56 C 0.1335(3) 0.1057(3) 0.25539(17) 0.0345 1.0000 Uani .
C61 C 0.2402(3) 0.3002(3) 0.36386(15) 0.0308 1.0000 Uani .
C62 C 0.1060(4) 0.2586(3) 0.37307(18) 0.0413 1.0000 Uani .
C63 C 0.0555(4) 0.2612(4) 0.4325(2) 0.0533 1.0000 Uani .
C64 C 0.1386(5) 0.3046(4) 0.4816(2) 0.0562 1.0000 Uani .
C65 C 0.2720(5) 0.3476(4) 0.47305(18) 0.0503 1.0000 Uani .
C66 C 0.3237(4) 0.3460(3) 0.41396(16) 0.0374 1.0000 Uani .
C71 C 0.3484(3) 0.0352(3) 0.37750(14) 0.0259 1.0000 Uani .
C72 C 0.2572(3) 0.0562(3) 0.41938(16) 0.0348 1.0000 Uani .
C73 C 0.1367(4) -0.0215(3) 0.42587(19) 0.0451 1.0000 Uani .
C74 C 0.1036(4) -0.1187(3) 0.3903(2) 0.0455 1.0000 Uani .
C75 C 0.1920(4) -0.1386(3) 0.3477(2) 0.0471 1.0000 Uani .
C76 C 0.3128(3) -0.0626(3) 0.34119(18) 0.0377 1.0000 Uani .
C81 C 0.5633(3) 0.2073(3) 0.43862(14) 0.0278 1.0000 Uani .
C82 C 0.5211(4) 0.1641(3) 0.49577(16) 0.0356 1.0000 Uani .
C83 C 0.5679(4) 0.2243(4) 0.55011(17) 0.0478 1.0000 Uani .
C84 C 0.6599(5) 0.3255(4) 0.5481(2) 0.0560 1.0000 Uani .
C85 C 0.7061(5) 0.3669(3) 0.49142(19) 0.0530 1.0000 Uani .
C86 C 0.6572(4) 0.3085(3) 0.43736(17) 0.0396 1.0000 Uani .
C91 C 0.6168(3) 0.0438(3) 0.35310(15) 0.0277 1.0000 Uani .
C92 C 0.6926(3) 0.0186(3) 0.40117(16) 0.0339 1.0000 Uani .
C93 C 0.7699(4) -0.0548(4) 0.39097(19) 0.0464 1.0000 Uani .
C94 C 0.7724(4) -0.1036(3) 0.3326(2) 0.0457 1.0000 Uani .
C95 C 0.6997(4) -0.0772(3) 0.28439(18) 0.0375 1.0000 Uani .
C96 C 0.6230(3) -0.0038(3) 0.29418(16) 0.0315 1.0000 Uani .
C100 C 0.8938(6) 0.5372(5) 0.3344(2) 0.0761 1.0000 Uani .
C200 C 1.0017(12) 0.0747(9) -0.0221(5) 0.0688 0.5000 Uani .
Cl1 Cl 0.76166(13) 0.58556(13) 0.36064(6) 0.0738 1.0000 Uani .
Cl2 Cl 1.00496(19) 0.53248(19) 0.39281(8) 0.1061 1.0000 Uani .
Cl3 Cl 0.85983(17) -0.00876(15) 0.00305(8) 0.0926 1.0000 Uani .
F1 F 1.0110(4) 0.7583(4) 0.14255(19) 0.1237 1.0000 Uani .
F2 F 0.9285(3) 0.7519(2) 0.23597(12) 0.0768 1.0000 Uani .
F3 F 0.9431(4) 0.5954(3) 0.18857(17) 0.1054 1.0000 Uani .
F4 F 0.8291(3) 0.6291(2) 0.10653(11) 0.0689 1.0000 Uani .
F5 F 0.8157(4) 0.7886(3) 0.15502(19) 0.1117 1.0000 Uani .
F6 F 0.7484(3) 0.6227(3) 0.20099(16) 0.1041 1.0000 Uani .
H11 H 0.8246 0.1975 0.2910 0.0422 1.0000 Uiso R
H12 H 0.8814 0.2658 0.2314 0.0418 1.0000 Uiso R
H31 H 0.6678 0.4080 0.2120 0.0293 1.0000 Uiso R
H121 H 0.5322 0.4811 0.1449 0.0448 1.0000 Uiso R
H131 H 0.3996 0.5701 0.0895 0.0549 1.0000 Uiso R
H141 H 0.2669 0.4782 0.0083 0.0573 1.0000 Uiso R
H151 H 0.2585 0.2945 -0.0155 0.0601 1.0000 Uiso R
H161 H 0.3865 0.2041 0.0394 0.0469 1.0000 Uiso R
H221 H 0.6411 0.2139 0.0084 0.0503 1.0000 Uiso R
H231 H 0.8231 0.2569 -0.0548 0.0572 1.0000 Uiso R
H241 H 1.0202 0.3702 -0.0180 0.0532 1.0000 Uiso R
H251 H 1.0371 0.4419 0.0818 0.0486 1.0000 Uiso R
H261 H 0.8604 0.3995 0.1464 0.0390 1.0000 Uiso R
H321 H 0.3393 0.1172 0.1551 0.0443 1.0000 Uiso R
H331 H 0.2641 -0.0748 0.1545 0.0574 1.0000 Uiso R
H341 H 0.4019 -0.1851 0.1332 0.0585 1.0000 Uiso R
H351 H 0.6221 -0.1051 0.1139 0.0542 1.0000 Uiso R
H361 H 0.7025 0.0866 0.1140 0.0455 1.0000 Uiso R
H421 H 0.5286 0.4964 0.2797 0.0459 1.0000 Uiso R
H431 H 0.5502 0.6836 0.2671 0.0630 1.0000 Uiso R
H441 H 0.3692 0.7482 0.2451 0.0618 1.0000 Uiso R
H451 H 0.1616 0.6243 0.2389 0.0605 1.0000 Uiso R
H461 H 0.1377 0.4380 0.2561 0.0488 1.0000 Uiso R
H521 H 0.1917 0.3196 0.1676 0.0401 1.0000 Uiso R
H531 H 0.0354 0.1961 0.1044 0.0500 1.0000 Uiso R
H541 H -0.0602 0.0183 0.1361 0.0547 1.0000 Uiso R
H551 H 0.0044 -0.0391 0.2305 0.0545 1.0000 Uiso R
H561 H 0.1582 0.0817 0.2936 0.0404 1.0000 Uiso R
H621 H 0.0491 0.2293 0.3399 0.0501 1.0000 Uiso R
H631 H -0.0353 0.2341 0.4387 0.0640 1.0000 Uiso R
H641 H 0.1047 0.3052 0.5214 0.0683 1.0000 Uiso R
H651 H 0.3299 0.3768 0.5067 0.0599 1.0000 Uiso R
H661 H 0.4123 0.3752 0.4083 0.0447 1.0000 Uiso R
H721 H 0.2773 0.1224 0.4431 0.0419 1.0000 Uiso R
H731 H 0.0770 -0.0073 0.4545 0.0540 1.0000 Uiso R
H741 H 0.0209 -0.1712 0.3948 0.0551 1.0000 Uiso R
H751 H 0.1703 -0.2033 0.3231 0.0571 1.0000 Uiso R
H761 H 0.3710 -0.0772 0.3118 0.0452 1.0000 Uiso R
H821 H 0.4606 0.0950 0.4979 0.0430 1.0000 Uiso R
H831 H 0.5374 0.1964 0.5878 0.0569 1.0000 Uiso R
H841 H 0.6918 0.3662 0.5845 0.0669 1.0000 Uiso R
H851 H 0.7696 0.4330 0.4896 0.0641 1.0000 Uiso R
H861 H 0.6883 0.3380 0.3995 0.0483 1.0000 Uiso R
H921 H 0.6902 0.0504 0.4401 0.0406 1.0000 Uiso R
H931 H 0.8193 -0.0715 0.4236 0.0562 1.0000 Uiso R
H941 H 0.8229 -0.1539 0.3256 0.0550 1.0000 Uiso R
H951 H 0.7021 -0.1079 0.2454 0.0449 1.0000 Uiso R
H961 H 0.5749 0.0152 0.2609 0.0378 1.0000 Uiso R
H1001 H 0.9388 0.5858 0.3030 0.0914 1.0000 Uiso R
H1002 H 0.8598 0.4625 0.3175 0.0914 1.0000 Uiso R
H2001 H 1.0185 0.1469 -0.0023 0.0824 0.5000 Uiso .
H2002 H 0.9960 0.0832 -0.0659 0.0824 0.5000 Uiso .
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.100
0 -1 0 0.150
0 0 1 0.045
0 0 -1 0.045
0 1 3 0.062
-3 1 1 0.154
3 3 -1 0.090
1 1 -5 0.043
3 0 -1 0.190
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P2 . Pt1 P3 103.58(3) yes
P2 . Pt1 C2 152.85(9) yes
P3 . Pt1 C2 103.32(9) yes
P2 . Pt1 C3 112.15(8) yes
P3 . Pt1 C3 144.27(8) yes
C2 . Pt1 C3 41.05(12) yes
C3 . P1 C11 111.81(15) yes
C3 . P1 C21 110.77(15) yes
C11 . P1 C21 105.18(15) yes
C3 . P1 C31 111.94(14) yes
C11 . P1 C31 110.24(15) yes
C21 . P1 C31 106.57(15) yes
Pt1 . P2 C41 114.32(10) yes
Pt1 . P2 C51 112.80(10) yes
C41 . P2 C51 106.94(15) yes
Pt1 . P2 C61 117.93(11) yes
C41 . P2 C61 99.03(15) yes
C51 . P2 C61 104.32(15) yes
Pt1 . P3 C71 117.47(10) yes
Pt1 . P3 C81 114.45(10) yes
C71 . P3 C81 106.69(14) yes
Pt1 . P3 C91 111.53(10) yes
C71 . P3 C91 101.48(14) yes
C81 . P3 C91 103.60(15) yes
F1 . P4 F2 88.57(19) yes
F1 . P4 F3 90.6(3) yes
F2 . P4 F3 88.87(17) yes
F1 . P4 F4 91.9(2) yes
F2 . P4 F4 178.67(16) yes
F3 . P4 F4 89.87(16) yes
F1 . P4 F5 89.4(3) yes
F2 . P4 F5 89.60(19) yes
F3 . P4 F5 178.47(19) yes
F4 . P4 F5 91.66(18) yes
F1 . P4 F6 177.8(3) yes
F2 . P4 F6 90.37(17) yes
F3 . P4 F6 87.4(2) yes
F4 . P4 F6 89.16(18) yes
F5 . P4 F6 92.5(3) yes
C2 . C1 H11 120.7 no
C2 . C1 H12 121.5 no
H11 . C1 H12 117.9 no
C1 . C2 Pt1 145.8(3) yes
C1 . C2 C3 140.3(3) yes
Pt1 . C2 C3 73.73(16) yes
C2 . C3 P1 116.9(2) yes
C2 . C3 Pt1 65.22(15) yes
P1 . C3 Pt1 117.69(15) yes
C2 . C3 H31 116.5 no
P1 . C3 H31 115.2 no
Pt1 . C3 H31 116.3 no
P1 . C11 C12 118.6(3) yes
P1 . C11 C16 121.1(3) yes
C12 . C11 C16 119.8(3) yes
C11 . C12 C13 119.3(4) yes
C11 . C12 H121 119.8 no
C13 . C12 H121 120.9 no
C12 . C13 C14 120.2(4) yes
C12 . C13 H131 119.5 no
C14 . C13 H131 120.3 no
C13 . C14 C15 120.4(4) yes
C13 . C14 H141 119.8 no
C15 . C14 H141 119.8 no
C14 . C15 C16 120.2(4) yes
C14 . C15 H151 120.5 no
C16 . C15 H151 119.3 no
C11 . C16 C15 120.2(4) yes
C11 . C16 H161 120.0 no
C15 . C16 H161 119.8 no
P1 . C21 C22 120.5(3) yes
P1 . C21 C26 120.0(3) yes
C22 . C21 C26 119.5(3) yes
C21 . C22 C23 119.7(4) yes
C21 . C22 H221 120.2 no
C23 . C22 H221 120.0 no
C22 . C23 C24 120.4(4) yes
C22 . C23 H231 120.8 no
C24 . C23 H231 118.7 no
C23 . C24 C25 120.0(3) yes
C23 . C24 H241 120.3 no
C25 . C24 H241 119.7 no
C24 . C25 C26 120.8(4) yes
C24 . C25 H251 120.3 no
C26 . C25 H251 118.8 no
C25 . C26 C21 119.6(3) yes
C25 . C26 H261 119.6 no
C21 . C26 H261 120.8 no
P1 . C31 C32 120.7(3) yes
P1 . C31 C36 119.6(3) yes
C32 . C31 C36 119.6(3) yes
C31 . C32 C33 119.6(3) yes
C31 . C32 H321 119.7 no
C33 . C32 H321 120.6 no
C32 . C33 C34 120.3(4) yes
C32 . C33 H331 119.9 no
C34 . C33 H331 119.8 no
C33 . C34 C35 120.6(4) yes
C33 . C34 H341 118.8 no
C35 . C34 H341 120.6 no
C34 . C35 C36 119.9(4) yes
C34 . C35 H351 119.9 no
C36 . C35 H351 120.2 no
C31 . C36 C35 119.9(3) yes
C31 . C36 H361 120.8 no
C35 . C36 H361 119.4 no
P2 . C41 C42 118.1(3) yes
P2 . C41 C46 122.8(3) yes
C42 . C41 C46 118.8(3) yes
C41 . C42 C43 120.6(3) yes
C41 . C42 H421 119.7 no
C43 . C42 H421 119.8 no
C42 . C43 C44 120.1(4) yes
C42 . C43 H431 119.8 no
C44 . C43 H431 120.1 no
C43 . C44 C45 120.4(4) yes
C43 . C44 H441 119.5 no
C45 . C44 H441 120.1 no
C44 . C45 C46 119.8(4) yes
C44 . C45 H451 120.1 no
C46 . C45 H451 120.2 no
C41 . C46 C45 120.4(4) yes
C41 . C46 H461 119.7 no
C45 . C46 H461 119.8 no
P2 . C51 C52 123.4(2) yes
P2 . C51 C56 117.7(2) yes
C52 . C51 C56 118.6(3) yes
C51 . C52 C53 119.9(3) yes
C51 . C52 H521 119.8 no
C53 . C52 H521 120.3 no
C52 . C53 C54 120.8(3) yes
C52 . C53 H531 120.0 no
C54 . C53 H531 119.2 no
C53 . C54 C55 119.7(3) yes
C53 . C54 H541 120.3 no
C55 . C54 H541 120.0 no
C54 . C55 C56 120.1(3) yes
C54 . C55 H551 120.5 no
C56 . C55 H551 119.3 no
C51 . C56 C55 120.8(3) yes
C51 . C56 H561 119.6 no
C55 . C56 H561 119.6 no
P2 . C61 C62 124.2(3) yes
P2 . C61 C66 116.3(3) yes
C62 . C61 C66 119.5(3) yes
C61 . C62 C63 120.0(4) yes
C61 . C62 H621 120.4 no
C63 . C62 H621 119.6 no
C62 . C63 C64 120.0(4) yes
C62 . C63 H631 120.0 no
C64 . C63 H631 120.0 no
C63 . C64 C65 120.7(4) yes
C63 . C64 H641 119.8 no
C65 . C64 H641 119.4 no
C64 . C65 C66 119.9(4) yes
C64 . C65 H651 121.1 no
C66 . C65 H651 119.0 no
C65 . C66 C61 119.8(4) yes
C65 . C66 H661 119.9 no
C61 . C66 H661 120.3 no
P3 . C71 C72 122.6(2) yes
P3 . C71 C76 118.9(2) yes
C72 . C71 C76 118.3(3) yes
C71 . C72 C73 120.0(3) yes
C71 . C72 H721 120.0 no
C73 . C72 H721 120.0 no
C72 . C73 C74 121.0(4) yes
C72 . C73 H731 119.4 no
C74 . C73 H731 119.5 no
C73 . C74 C75 119.2(3) yes
C73 . C74 H741 120.6 no
C75 . C74 H741 120.2 no
C74 . C75 C76 120.4(4) yes
C74 . C75 H751 119.9 no
C76 . C75 H751 119.7 no
C71 . C76 C75 121.0(3) yes
C71 . C76 H761 119.8 no
C75 . C76 H761 119.2 no
P3 . C81 C82 124.2(3) yes
P3 . C81 C86 117.1(2) yes
C82 . C81 C86 118.7(3) yes
C81 . C82 C83 120.4(3) yes
C81 . C82 H821 120.4 no
C83 . C82 H821 119.2 no
C82 . C83 C84 120.2(4) yes
C82 . C83 H831 120.1 no
C84 . C83 H831 119.7 no
C83 . C84 C85 119.6(4) yes
C83 . C84 H841 120.5 no
C85 . C84 H841 119.9 no
C84 . C85 C86 120.2(4) yes
C84 . C85 H851 120.3 no
C86 . C85 H851 119.5 no
C81 . C86 C85 120.9(3) yes
C81 . C86 H861 119.9 no
C85 . C86 H861 119.3 no
P3 . C91 C92 122.4(3) yes
P3 . C91 C96 118.7(2) yes
C92 . C91 C96 118.8(3) yes
C91 . C92 C93 120.2(3) yes
C91 . C92 H921 119.6 no
C93 . C92 H921 120.2 no
C92 . C93 C94 120.2(4) yes
C92 . C93 H931 119.3 no
C94 . C93 H931 120.5 no
C93 . C94 C95 119.9(3) yes
C93 . C94 H941 120.7 no
C95 . C94 H941 119.4 no
C94 . C95 C96 120.2(3) yes
C94 . C95 H951 120.5 no
C96 . C95 H951 119.3 no
C91 . C96 C95 120.6(3) yes
C91 . C96 H961 119.5 no
C95 . C96 H961 119.9 no
Cl1 . C100 Cl2 112.4(3) yes
Cl1 . C100 H1001 109.0 no
Cl2 . C100 H1001 108.9 no
Cl1 . C100 H1002 108.5 no
Cl2 . C100 H1002 107.7 no
H1001 . C100 H1002 110.4 no
Cl3 2_755 C200 Cl3 108.1(5) yes
Cl3 2_755 C200 H2001 109.9 no
Cl3 . C200 H2001 110.3 no
Cl3 2_755 C200 H2002 109.9 no
Cl3 . C200 H2002 110.3 no
H2001 . C200 H2002 108.4 no
C200 2_755 Cl3 C200 71.9(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 P2 . 2.3259(8) yes
Pt1 P3 . 2.2757(8) yes
Pt1 C2 . 2.012(3) yes
Pt1 C3 . 2.127(3) yes
P1 C3 . 1.759(3) yes
P1 C11 . 1.800(3) yes
P1 C21 . 1.803(3) yes
P1 C31 . 1.804(3) yes
P2 C41 . 1.827(3) yes
P2 C51 . 1.818(3) yes
P2 C61 . 1.837(3) yes
P3 C71 . 1.840(3) yes
P3 C81 . 1.827(3) yes
P3 C91 . 1.834(3) yes
P4 F1 . 1.563(3) yes
P4 F2 . 1.591(3) yes
P4 F3 . 1.573(3) yes
P4 F4 . 1.586(3) yes
P4 F5 . 1.557(3) yes
P4 F6 . 1.570(3) yes
C1 C2 . 1.309(4) yes
C1 H11 . 0.931 no
C1 H12 . 0.932 no
C2 C3 . 1.455(4) yes
C3 H31 . 0.966 no
C11 C12 . 1.394(5) yes
C11 C16 . 1.383(5) yes
C12 C13 . 1.390(5) yes
C12 H121 . 0.932 no
C13 C14 . 1.377(6) yes
C13 H131 . 0.922 no
C14 C15 . 1.371(6) yes
C14 H141 . 0.930 no
C15 C16 . 1.380(5) yes
C15 H151 . 0.928 no
C16 H161 . 0.930 no
C21 C22 . 1.400(5) yes
C21 C26 . 1.388(5) yes
C22 C23 . 1.384(5) yes
C22 H221 . 0.919 no
C23 C24 . 1.379(6) yes
C23 H231 . 0.925 no
C24 C25 . 1.369(6) yes
C24 H241 . 0.931 no
C25 C26 . 1.389(5) yes
C25 H251 . 0.925 no
C26 H261 . 0.929 no
C31 C32 . 1.395(5) yes
C31 C36 . 1.393(5) yes
C32 C33 . 1.382(5) yes
C32 H321 . 0.928 no
C33 C34 . 1.374(6) yes
C33 H331 . 0.914 no
C34 C35 . 1.376(6) yes
C34 H341 . 0.932 no
C35 C36 . 1.385(5) yes
C35 H351 . 0.927 no
C36 H361 . 0.937 no
C41 C42 . 1.387(5) yes
C41 C46 . 1.392(5) yes
C42 C43 . 1.385(5) yes
C42 H421 . 0.927 no
C43 C44 . 1.367(6) yes
C43 H431 . 0.921 no
C44 C45 . 1.382(6) yes
C44 H441 . 0.939 no
C45 C46 . 1.384(5) yes
C45 H451 . 0.922 no
C46 H461 . 0.916 no
C51 C52 . 1.395(5) yes
C51 C56 . 1.398(4) yes
C52 C53 . 1.391(5) yes
C52 H521 . 0.926 no
C53 C54 . 1.373(6) yes
C53 H531 . 0.936 no
C54 C55 . 1.386(6) yes
C54 H541 . 0.938 no
C55 C56 . 1.378(5) yes
C55 H551 . 0.930 no
C56 H561 . 0.940 no
C61 C62 . 1.385(5) yes
C61 C66 . 1.394(5) yes
C62 C63 . 1.399(5) yes
C62 H621 . 0.928 no
C63 C64 . 1.367(7) yes
C63 H631 . 0.936 no
C64 C65 . 1.378(6) yes
C64 H641 . 0.937 no
C65 C66 . 1.396(5) yes
C65 H651 . 0.941 no
C66 H661 . 0.917 no
C71 C72 . 1.394(5) yes
C71 C76 . 1.391(5) yes
C72 C73 . 1.388(5) yes
C72 H721 . 0.933 no
C73 C74 . 1.376(6) yes
C73 H731 . 0.931 no
C74 C75 . 1.378(6) yes
C74 H741 . 0.948 no
C75 C76 . 1.381(5) yes
C75 H751 . 0.926 no
C76 H761 . 0.934 no
C81 C82 . 1.391(4) yes
C81 C86 . 1.382(5) yes
C82 C83 . 1.387(5) yes
C82 H821 . 0.928 no
C83 C84 . 1.374(6) yes
C83 H831 . 0.923 no
C84 C85 . 1.385(6) yes
C84 H841 . 0.933 no
C85 C86 . 1.377(5) yes
C85 H851 . 0.915 no
C86 H861 . 0.933 no
C91 C92 . 1.389(5) yes
C91 C96 . 1.399(5) yes
C92 C93 . 1.384(5) yes
C92 H921 . 0.923 no
C93 C94 . 1.388(6) yes
C93 H931 . 0.928 no
C94 C95 . 1.377(5) yes
C94 H941 . 0.930 no
C95 C96 . 1.378(5) yes
C95 H951 . 0.918 no
C96 H961 . 0.942 no
C100 Cl1 . 1.743(6) yes
C100 Cl2 . 1.717(6) yes
C100 H1001 . 0.964 no
C100 H1002 . 0.963 no
C200 Cl3 2_755 1.888(11) yes
C200 Cl3 . 1.684(12) yes
C200 H2001 . 0.956 no
C200 H2002 . 0.957 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C76 H761 C96 135 0.93 2.60 3.322(6) yes
