#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/21/4072158.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_4072158
loop_
_publ_author_name
'Coote, Michelle L.'
'Krenske, Elizabeth H.'
'Porter, Keith A.'
'Weir, Michelle L.'
'Willis, Anthony C.'
'Zhou, Xiangting'
'Wild, S. Bruce'
_publ_section_title
;
 Asymmetric Synthesis of a Tertiary Arsine by Nucleophilic Addition to a
 Chiral Phosphine-Stabilized Arsenium Salt
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5099
_journal_paper_doi               10.1021/om8006272
_journal_volume                  27
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_compound_source
;
?
;
_chemical_formula_moiety
' C37 H33 As O P +, P F6 -, .37(C4 H10 O), .13(C H2 Cl2), .13(C H2 Cl2) '
_chemical_formula_sum            'C38.73 H37.2 As Cl0.53 F6 O1.37 P2'
_chemical_formula_weight         794.34
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-26-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2004-03-26 - Report on C38.62 H36.89 As1 Cl0.60 F6 O1.33 P2 
             by Anthony C. Willis
             for  Bruce Wild and Elizabeth Krenske

2002-03-26 - passes checkcif tests with minor warnings  
2006-10-11 - cif edited for paper

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   16.4243(2)
_cell_length_b                   16.4243(2)
_cell_length_c                   47.0990(4)
_cell_measurement_reflns_used    113171
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     11003.1(2)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            53391
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.518
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             4879.122
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.63
_refine_ls_abs_structure_details 'Flack, 2636 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.009(11)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1271
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.01 -0.433 0.946 -0.171 0.234 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0432
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0386
_reflns_limit_h_max              0
_reflns_limit_h_min              -16
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              55
_reflns_limit_l_min              0
_reflns_number_gt                4312
_reflns_number_total             6473
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            om8006272_si_002.cif
_cod_data_source_block           ehk9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Hexagonal' changed to 'hexagonal' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 61 2 2 '
_cod_original_formula_sum        ' C38.73 H37.20 As1 Cl0.53 F6 O1.37 P2 '
_cod_database_code               4072158
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/6
-y,x-y,z+1/3
-x,-y,z+1/2
-x+y,-x,z+2/3
y,-x+y,z+5/6
x-y,-y,-z
-y,-x,-z+5/6
-x,-x+y,-z+2/3
-x+y,y,-z+1/2
y,x,-z+1/3
x,x-y,-z+1/6
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
As1 As 0.54361(3) 0.05011(3) 0.147288(10) 0.0425 1.0000 Uani . . .
Cl82 Cl 0.7048(11) -0.0946(10) -0.0106(3) 0.169(4) 0.266(7) Uiso D . P
Cl92 Cl 0.8513(6) 0.0556(6) -0.05668(18) 0.116(4) 0.266(7) Uiso . . P
P1 P 0.58786(8) 0.19360(8) 0.17045(2) 0.0356 1.0000 Uani . . .
P2 P 0.78552(12) 0.39276(6) 0.0833 0.0404 1.0000 Uani S T .
P3 P 1.07309(14) 0.07309(14) 0.1667 0.0697 1.0000 Uani S T .
F1 F 0.7057(2) 0.2989(2) 0.09762(6) 0.0639 1.0000 Uani . . .
F2 F 0.8637(2) 0.3782(3) 0.09787(7) 0.0783 1.0000 Uani . . .
F3 F 0.7844(2) 0.3333(2) 0.05659(6) 0.0657 1.0000 Uani . . .
F4 F 1.1493(4) 0.1371(4) 0.18841(12) 0.1550 1.0000 Uani . . .
F5 F 1.0192(3) 0.1270(3) 0.17215(13) 0.1337 1.0000 Uani . . .
F6 F 1.0154(5) 0.0043(4) 0.19008(17) 0.2170 1.0000 Uani . . .
O1 O 0.3908(2) 0.0579(2) 0.17251(7) 0.0513 1.0000 Uani . . .
O71 O 0.7193(6) 0.0000 0.0000 0.098(3) 0.734(7) Uiso DS . P
C1 C 0.5234(3) 0.2502(3) 0.15804(8) 0.0393 1.0000 Uani . . .
C2 C 0.5727(4) 0.3314(3) 0.14169(9) 0.0468 1.0000 Uani . . .
C3 C 0.5270(4) 0.3766(4) 0.13065(10) 0.0544 1.0000 Uani . . .
C4 C 0.4336(4) 0.3413(4) 0.13535(11) 0.0628 1.0000 Uani . . .
C5 C 0.3833(4) 0.2603(4) 0.15108(12) 0.0641 1.0000 Uani . . .
C6 C 0.4262(3) 0.2129(3) 0.16289(10) 0.0474 1.0000 Uani . . .
C7 C 0.3660(3) 0.1255(4) 0.17979(12) 0.0555 1.0000 Uani . . .
C8 C 0.3297(4) -0.0317(4) 0.18486(12) 0.0636 1.0000 Uani . . .
C9 C 0.5751(3) 0.1761(3) 0.20881(8) 0.0382 1.0000 Uani . . .
C10 C 0.6466(3) 0.1506(3) 0.21942(8) 0.0374 1.0000 Uani . . .
C11 C 0.6149(3) 0.0554(3) 0.22597(8) 0.0419 1.0000 Uani . . .
C12 C 0.6768(4) 0.0281(3) 0.23419(9) 0.0473 1.0000 Uani . . .
C13 C 0.7740(3) 0.0914(4) 0.23455(9) 0.0468 1.0000 Uani . . .
C14 C 0.8400(4) 0.0635(4) 0.24067(12) 0.0637 1.0000 Uani . . .
C15 C 0.9335(5) 0.1245(5) 0.24015(15) 0.0851 1.0000 Uani . . .
C16 C 0.9660(4) 0.2193(5) 0.23304(14) 0.0737 1.0000 Uani . . .
C17 C 0.9067(3) 0.2507(4) 0.22737(11) 0.0557 1.0000 Uani . . .
C18 C 0.8070(3) 0.1874(3) 0.22821(9) 0.0419 1.0000 Uani . . .
C19 C 0.7404(3) 0.2172(3) 0.22153(8) 0.0369 1.0000 Uani . . .
C20 C 0.7726(3) 0.3183(3) 0.21577(9) 0.0372 1.0000 Uani . . .
C21 C 0.8148(3) 0.3882(3) 0.23768(9) 0.0382 1.0000 Uani . . .
C22 C 0.8307(3) 0.3660(3) 0.26589(10) 0.0446 1.0000 Uani . . .
C23 C 0.8714(3) 0.4349(4) 0.28578(11) 0.0536 1.0000 Uani . . .
C24 C 0.9002(3) 0.5287(4) 0.27965(11) 0.0567 1.0000 Uani . . .
C25 C 0.8863(3) 0.5530(4) 0.25303(11) 0.0502 1.0000 Uani . . .
C26 C 0.8429(3) 0.4830(3) 0.23144(9) 0.0395 1.0000 Uani . . .
C27 C 0.8270(3) 0.5068(3) 0.20407(10) 0.0448 1.0000 Uani . . .
C28 C 0.7859(3) 0.4402(3) 0.18333(10) 0.0427 1.0000 Uani . . .
C29 C 0.7581(3) 0.3451(3) 0.18917(8) 0.0348 1.0000 Uani . . .
C30 C 0.7142(3) 0.2719(3) 0.16613(9) 0.0395 1.0000 Uani . . .
C31 C 0.5083(4) 0.0871(3) 0.11187(9) 0.0495 1.0000 Uani . . .
C32 C 0.6688(3) 0.0731(3) 0.13731(9) 0.0416 1.0000 Uani . . .
C33 C 0.7123(4) 0.0452(4) 0.15756(10) 0.0514 1.0000 Uani . . .
C34 C 0.7984(4) 0.0534(4) 0.15184(12) 0.0591 1.0000 Uani . . .
C35 C 0.8412(4) 0.0881(4) 0.12612(13) 0.0659 1.0000 Uani . . .
C36 C 0.7984(4) 0.1148(4) 0.10623(13) 0.0647 1.0000 Uani . . .
C37 C 0.7133(4) 0.1090(3) 0.11156(11) 0.0505 1.0000 Uani . . .
C72 C 0.7382(11) -0.0592(11) -0.0200(4) 0.169(4) 0.734(7) Uiso D . P
C73 C 0.6478(8) -0.1424(8) -0.0235(2) 0.106(3) 0.734(7) Uiso D . P
C81 C 0.8176(19) 0.0000 0.0000 0.098(3) 0.266(7) Uiso DS . P
C91 C 0.9321(12) 0.0679(12) -0.083300(10) 0.077(9) 0.266(7) Uiso S . P
H21 H 0.6412 0.3573 0.13788 0.0588 1.0000 Uiso R . .
H31 H 0.5631 0.4353 0.11920 0.0699 1.0000 Uiso R . .
H41 H 0.4013 0.3742 0.12738 0.0833 1.0000 Uiso R . .
H51 H 0.3145 0.2348 0.15413 0.0822 1.0000 Uiso R . .
H71 H 0.3767 0.1399 0.20054 0.0680 1.0000 Uiso R . .
H72 H 0.2982 0.1012 0.17526 0.0680 1.0000 Uiso R . .
H81 H 0.3503 -0.0772 0.17907 0.0690 1.0000 Uiso R . .
H82 H 0.3320 -0.0259 0.20602 0.0690 1.0000 Uiso R . .
H83 H 0.2639 -0.0549 0.17815 0.0690 1.0000 Uiso R . .
H91 H 0.5860 0.2353 0.21822 0.0448 1.0000 Uiso R . .
H92 H 0.5102 0.1241 0.21333 0.0448 1.0000 Uiso R . .
H111 H 0.5464 0.0079 0.22454 0.0469 1.0000 Uiso R . .
H121 H 0.6526 -0.0386 0.24012 0.0579 1.0000 Uiso R . .
H141 H 0.8171 -0.0038 0.24558 0.0809 1.0000 Uiso R . .
H151 H 0.9791 0.1029 0.24474 0.1110 1.0000 Uiso R . .
H161 H 1.0353 0.2642 0.23220 0.0887 1.0000 Uiso R . .
H171 H 0.9319 0.3184 0.22254 0.0674 1.0000 Uiso R . .
H221 H 0.8118 0.2997 0.27092 0.0509 1.0000 Uiso R . .
H231 H 0.8811 0.4179 0.30539 0.0603 1.0000 Uiso R . .
H241 H 0.9307 0.5780 0.29466 0.0641 1.0000 Uiso R . .
H251 H 0.9067 0.6201 0.24865 0.0578 1.0000 Uiso R . .
H271 H 0.8462 0.5736 0.19974 0.0536 1.0000 Uiso R . .
H281 H 0.7755 0.4586 0.16402 0.0505 1.0000 Uiso R . .
H301 H 0.7455 0.2329 0.16616 0.0489 1.0000 Uiso R . .
H302 H 0.7254 0.3048 0.14747 0.0489 1.0000 Uiso R . .
H311 H 0.4440 0.0788 0.11388 0.0580 1.0000 Uiso R . .
H312 H 0.5544 0.1545 0.10767 0.0580 1.0000 Uiso R . .
H313 H 0.5085 0.0468 0.09597 0.0580 1.0000 Uiso R . .
H331 H 0.6809 0.0192 0.17621 0.0617 1.0000 Uiso R . .
H341 H 0.8297 0.0342 0.16644 0.0711 1.0000 Uiso R . .
H351 H 0.9036 0.0939 0.12194 0.0798 1.0000 Uiso R . .
H361 H 0.8296 0.1390 0.08744 0.0760 1.0000 Uiso R . .
H371 H 0.6838 0.1305 0.09700 0.0589 1.0000 Uiso R . .
H721 H 0.7846 -0.0750 -0.0117 0.2025 0.7333 Uiso R . .
H722 H 0.7625 -0.0262 -0.0385 0.2025 0.7333 Uiso R . .
H731 H 0.6538 -0.1867 -0.0368 0.1269 0.7333 Uiso R . .
H732 H 0.6245 -0.1736 -0.0047 0.1269 0.7333 Uiso R . .
H733 H 0.6023 -0.1248 -0.0315 0.1269 0.7333 Uiso R . .
H811 H 0.8627 0.019915 -0.016258 0.1173 0.2667 Uiso R . .
H911 H 0.9949 0.0901 -0.074271 0.0926 0.2667 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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
'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_IV_Table_2.2B
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.230
0 0 -1 0.270
1 0 0 0.090
-1 0 0 0.070
0 1 0 0.120
0 -1 0 0.050
1 -1 0 0.050
-1 1 0 0.110
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . As1 C31 . 94.33(14) yes
P1 . As1 C32 . 98.61(13) yes
C31 . As1 C32 . 100.4(2) yes
As1 . P1 C1 . 113.24(14) yes
As1 . P1 C9 . 110.30(15) yes
C1 . P1 C9 . 110.4(2) yes
As1 . P1 C30 . 109.02(14) yes
C1 . P1 C30 . 110.6(2) yes
C9 . P1 C30 . 102.84(19) yes
F1 12_555 P2 F3 12_555 89.36(17) yes
F1 12_555 P2 F2 12_555 90.48(17) yes
F3 12_555 P2 F2 12_555 90.61(18) yes
F1 12_555 P2 F1 . 88.8(2) yes
F3 12_555 P2 F1 . 89.81(16) yes
F2 12_555 P2 F1 . 179.18(18) yes
F1 12_555 P2 F2 . 179.18(18) yes
F3 12_555 P2 F2 . 90.20(18) yes
F2 12_555 P2 F2 . 90.2(3) yes
F1 . P2 F2 . 90.48(17) yes
F1 12_555 P2 F3 . 89.81(16) yes
F3 12_555 P2 F3 . 178.8(3) yes
F2 12_555 P2 F3 . 90.21(18) yes
F1 . P2 F3 . 89.36(17) yes
F2 . P2 F3 . 90.61(18) yes
F5 11_645 P3 F4 11_645 90.0(3) yes
F5 11_645 P3 F6 11_645 88.9(3) yes
F4 11_645 P3 F6 11_645 90.9(4) yes
F5 11_645 P3 F4 . 90.0(3) yes
F4 11_645 P3 F4 . 84.1(5) yes
F6 11_645 P3 F4 . 174.8(5) yes
F5 11_645 P3 F5 . 179.87(18) yes
F4 11_645 P3 F5 . 89.9(3) yes
F6 11_645 P3 F5 . 91.0(3) yes
F4 . P3 F5 . 90.1(3) yes
F5 11_645 P3 F6 . 91.1(3) yes
F4 11_645 P3 F6 . 175.0(5) yes
F6 11_645 P3 F6 . 94.0(7) yes
F4 . P3 F6 . 91.0(4) yes
F5 . P3 F6 . 89.0(3) yes
C7 . O1 C8 . 112.5(4) yes
C72 7_555 O71 C72 . 115.5(14) yes
P1 . C1 C2 . 117.3(3) yes
P1 . C1 C6 . 123.1(4) yes
C2 . C1 C6 . 119.5(4) yes
C1 . C2 C3 . 120.4(5) yes
C1 . C2 H21 . 119.804 no
C3 . C2 H21 . 119.809 no
C2 . C3 C4 . 120.4(5) yes
C2 . C3 H31 . 119.815 no
C4 . C3 H31 . 119.815 no
C3 . C4 C5 . 120.2(5) yes
C3 . C4 H41 . 119.918 no
C5 . C4 H41 . 119.915 no
C4 . C5 C6 . 121.6(5) yes
C4 . C5 H51 . 119.198 no
C6 . C5 H51 . 119.198 no
C1 . C6 C5 . 118.0(5) yes
C1 . C6 C7 . 124.1(4) yes
C5 . C6 C7 . 117.9(4) yes
C6 . C7 O1 . 108.3(4) yes
C6 . C7 H71 . 109.769 no
O1 . C7 H71 . 109.767 no
C6 . C7 H72 . 109.771 no
O1 . C7 H72 . 109.767 no
H71 . C7 H72 . 109.467 no
O1 . C8 H81 . 109.471 no
O1 . C8 H82 . 109.464 no
H81 . C8 H82 . 109.476 no
O1 . C8 H83 . 109.465 no
H81 . C8 H83 . 109.476 no
H82 . C8 H83 . 109.476 no
P1 . C9 C10 . 109.0(3) yes
P1 . C9 H91 . 109.586 no
C10 . C9 H91 . 109.583 no
P1 . C9 H92 . 109.585 no
C10 . C9 H92 . 109.587 no
H91 . C9 H92 . 109.467 no
C9 . C10 C11 . 118.0(4) yes
C9 . C10 C19 . 121.2(4) yes
C11 . C10 C19 . 120.7(4) yes
C10 . C11 C12 . 120.4(4) yes
C10 . C11 H111 . 119.812 no
C12 . C11 H111 . 119.806 no
C11 . C12 C13 . 121.4(4) yes
C11 . C12 H121 . 119.304 no
C13 . C12 H121 . 119.302 no
C12 . C13 C14 . 122.6(5) yes
C12 . C13 C18 . 118.8(4) yes
C14 . C13 C18 . 118.6(5) yes
C13 . C14 C15 . 122.1(5) yes
C13 . C14 H141 . 118.959 no
C15 . C14 H141 . 118.965 no
C14 . C15 C16 . 119.1(5) yes
C14 . C15 H151 . 120.455 no
C16 . C15 H151 . 120.459 no
C15 . C16 C17 . 121.7(6) yes
C15 . C16 H161 . 119.123 no
C17 . C16 H161 . 119.127 no
C16 . C17 C18 . 120.2(5) yes
C16 . C17 H171 . 119.913 no
C18 . C17 H171 . 119.913 no
C17 . C18 C13 . 118.3(4) yes
C17 . C18 C19 . 122.2(4) yes
C13 . C18 C19 . 119.4(4) yes
C18 . C19 C10 . 119.0(4) yes
C18 . C19 C20 . 120.8(4) yes
C10 . C19 C20 . 120.2(4) yes
C19 . C20 C21 . 121.2(4) yes
C19 . C20 C29 . 119.6(4) yes
C21 . C20 C29 . 119.1(4) yes
C20 . C21 C22 . 122.6(4) yes
C20 . C21 C26 . 119.4(4) yes
C22 . C21 C26 . 118.1(4) yes
C21 . C22 C23 . 120.2(5) yes
C21 . C22 H221 . 119.891 no
C23 . C22 H221 . 119.892 no
C22 . C23 C24 . 122.0(5) yes
C22 . C23 H231 . 119.020 no
C24 . C23 H231 . 119.023 no
C23 . C24 C25 . 119.8(5) yes
C23 . C24 H241 . 120.108 no
C25 . C24 H241 . 120.108 no
C24 . C25 C26 . 120.4(5) yes
C24 . C25 H251 . 119.790 no
C26 . C25 H251 . 119.790 no
C25 . C26 C21 . 119.6(4) yes
C25 . C26 C27 . 121.0(4) yes
C21 . C26 C27 . 119.4(4) yes
C26 . C27 C28 . 121.2(4) yes
C26 . C27 H271 . 119.387 no
C28 . C27 H271 . 119.387 no
C27 . C28 C29 . 120.1(4) yes
C27 . C28 H281 . 119.966 no
C29 . C28 H281 . 119.965 no
C28 . C29 C20 . 120.8(4) yes
C28 . C29 C30 . 120.1(4) yes
C20 . C29 C30 . 119.1(4) yes
C29 . C30 P1 . 113.7(3) yes
C29 . C30 H301 . 108.396 no
P1 . C30 H301 . 108.395 no
C29 . C30 H302 . 108.392 no
P1 . C30 H302 . 108.395 no
H301 . C30 H302 . 109.467 no
As1 . C31 H311 . 109.469 no
As1 . C31 H312 . 109.464 no
H311 . C31 H312 . 109.476 no
As1 . C31 H313 . 109.467 no
H311 . C31 H313 . 109.476 no
H312 . C31 H313 . 109.476 no
As1 . C32 C33 . 115.7(3) yes
As1 . C32 C37 . 124.9(4) yes
C33 . C32 C37 . 119.3(5) yes
C32 . C33 C34 . 120.1(5) yes
C32 . C33 H331 . 119.946 no
C34 . C33 H331 . 119.946 no
C33 . C34 C35 . 120.1(5) yes
C33 . C34 H341 . 119.970 no
C35 . C34 H341 . 119.975 no
C34 . C35 C36 . 119.9(5) yes
C34 . C35 H351 . 120.070 no
C36 . C35 H351 . 120.072 no
C35 . C36 C37 . 121.4(5) yes
C35 . C36 H361 . 119.322 no
C37 . C36 H361 . 119.317 no
C32 . C37 C36 . 119.3(5) yes
C32 . C37 H371 . 120.347 no
C36 . C37 H371 . 120.351 no
O71 . C72 C73 . 103.9(10) yes
O71 . C72 H721 . 110.861 no
C73 . C72 H721 . 110.894 no
O71 . C72 H722 . 110.818 no
C73 . C72 H722 . 110.821 no
H721 . C72 H722 . 109.467 no
C72 . C73 H731 . 109.442 no
C72 . C73 H732 . 109.443 no
H731 . C73 H732 . 109.476 no
C72 . C73 H733 . 109.516 no
H731 . C73 H733 . 109.476 no
H732 . C73 H733 . 109.476 no
Cl82 . C81 Cl82 7_555 106.4(18) yes
Cl82 . C81 H811 7_555 110.250 no
Cl82 7_555 C81 H811 7_555 110.231 no
Cl82 . C81 H811 . 110.231 no
Cl82 7_555 C81 H811 . 110.250 no
H811 7_555 C81 H811 . 109.466 no
Cl92 8_664 C91 Cl92 . 112.9(19) yes
Cl92 8_664 C91 H911 8_664 108.370 no
Cl92 . C91 H911 8_664 108.690 no
Cl92 8_664 C91 H911 . 108.603 no
Cl92 . C91 H911 . 108.600 no
H911 8_664 C91 H911 . 109.617 no
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
As1 P1 . 2.3579(12) yes
As1 C31 . 1.960(5) yes
As1 C32 . 1.954(5) yes
Cl82 C81 . 1.793(16) yes
Cl92 C91 . 1.76(2) yes
P1 C1 . 1.819(4) yes
P1 C9 . 1.825(4) yes
P1 C30 . 1.826(4) yes
P2 F1 12_555 1.589(3) yes
P2 F3 12_555 1.589(3) yes
P2 F2 12_555 1.575(3) yes
P2 F1 . 1.589(3) yes
P2 F2 . 1.575(3) yes
P2 F3 . 1.589(3) yes
P3 F5 11_645 1.555(4) yes
P3 F4 11_645 1.552(5) yes
P3 F6 11_645 1.524(5) yes
P3 F4 . 1.550(5) yes
P3 F5 . 1.554(4) yes
P3 F6 . 1.522(5) yes
O1 C7 . 1.404(6) yes
O1 C8 . 1.427(6) yes
O71 C72 . 1.492(13) yes
C1 C2 . 1.396(6) yes
C1 C6 . 1.414(6) yes
C2 C3 . 1.393(7) yes
C2 H21 . 1.000 no
C3 C4 . 1.360(7) yes
C3 H31 . 1.000 no
C4 C5 . 1.380(8) yes
C4 H41 . 1.000 no
C5 C6 . 1.399(7) yes
C5 H51 . 1.000 no
C6 C7 . 1.501(7) yes
C7 H71 . 1.000 no
C7 H72 . 1.000 no
C8 H81 . 1.000 no
C8 H82 . 1.000 no
C8 H83 . 1.000 no
C9 C10 . 1.516(6) yes
C9 H91 . 1.000 no
C9 H92 . 1.000 no
C10 C11 . 1.412(6) yes
C10 C19 . 1.377(6) yes
C11 C12 . 1.358(6) yes
C11 H111 . 1.000 no
C12 C13 . 1.404(7) yes
C12 H121 . 1.000 no
C13 C14 . 1.402(7) yes
C13 C18 . 1.419(7) yes
C14 C15 . 1.351(8) yes
C14 H141 . 1.000 no
C15 C16 . 1.410(9) yes
C15 H151 . 1.000 no
C16 C17 . 1.337(7) yes
C16 H161 . 1.000 no
C17 C18 . 1.436(7) yes
C17 H171 . 1.000 no
C18 C19 . 1.439(6) yes
C19 C20 . 1.495(6) yes
C20 C21 . 1.437(6) yes
C20 C29 . 1.387(6) yes
C21 C22 . 1.435(6) yes
C21 C26 . 1.417(6) yes
C22 C23 . 1.359(7) yes
C22 H221 . 1.000 no
C23 C24 . 1.398(8) yes
C23 H231 . 1.000 no
C24 C25 . 1.369(7) yes
C24 H241 . 1.000 no
C25 C26 . 1.430(6) yes
C25 H251 . 1.000 no
C26 C27 . 1.408(7) yes
C27 C28 . 1.366(6) yes
C27 H271 . 1.000 no
C28 C29 . 1.419(6) yes
C28 H281 . 1.000 no
C29 C30 . 1.509(6) yes
C30 H301 . 1.000 no
C30 H302 . 1.000 no
C31 H311 . 1.000 no
C31 H312 . 1.000 no
C31 H313 . 1.000 no
C32 C33 . 1.399(7) yes
C32 C37 . 1.386(7) yes
C33 C34 . 1.377(7) yes
C33 H331 . 1.000 no
C34 C35 . 1.374(7) yes
C34 H341 . 1.000 no
C35 C36 . 1.368(8) yes
C35 H351 . 1.000 no
C36 C37 . 1.376(7) yes
C36 H361 . 1.000 no
C37 H371 . 1.000 no
C72 C73 . 1.439(14) yes
C72 H721 . 1.000 no
C72 H722 . 1.000 no
C73 H731 . 1.000 no
C73 H732 . 1.000 no
C73 H733 . 1.000 no
C81 H811 . 1.000 no
C91 H911 . 1.000 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
As(1) P(1) C(1) C(2) -108.6(3) no
As(1) P(1) C(1) C(6) 67.8(4) no
As(1) P(1) C(9) C(10) 67.3(3) no
As(1) P(1) C(30) C(29) -154.9(3) no
As(1) C(32) C(33) C(34) 176.2(4) no
As(1) C(32) C(37) C(36) -174.7(4) no
P(1) As(1) C(32) C(33) 89.6(4) no
P(1) As(1) C(32) C(37) -94.3(4) no
P(1) C(1) C(2) C(3) 177.8(4) no
P(1) C(1) C(6) C(5) -176.9(4) no
P(1) C(1) C(6) C(7) 2.9(7) no
P(1) C(9) C(10) C(11) -102.9(4) no
P(1) C(9) C(10) C(19) 74.4(4) no
P(1) C(30) C(29) C(20) 75.1(6) no
P(1) C(30) C(29) C(28) -106.3(4) no
O(1) C(7) C(6) C(1) -41.9(6) no
O(1) C(7) C(6) C(5) 137.8(5) no
C(1) P(1) As(1) C(31) 29.2(2) no
C(1) P(1) As(1) C(32) 130.5(2) no
C(1) P(1) C(9) C(10) -166.8(3) no
C(1) P(1) C(30) C(29) 80.0(4) no
C(1) C(2) C(3) C(4) -1.0(7) no
C(1) C(6) C(5) C(4) -0.5(8) no
C(2) C(1) P(1) C(9) 127.2(3) no
C(2) C(1) P(1) C(30) 14.1(4) no
C(2) C(1) C(6) C(5) -0.5(7) no
C(2) C(1) C(6) C(7) 179.2(4) no
C(2) C(3) C(4) C(5) -0.1(8) no
C(3) C(2) C(1) C(6) 1.2(7) no
C(3) C(4) C(5) C(6) 0.8(9) no
C(4) C(5) C(6) C(7) 179.8(5) no
C(6) C(1) P(1) C(9) -56.4(4) no
C(6) C(1) P(1) C(30) -169.5(4) no
C(6) C(7) O(1) C(8) -172.8(4) no
C(9) P(1) As(1) C(31) 153.5(2) no
C(9) P(1) As(1) C(32) -105.2(2) no
C(9) P(1) C(30) C(29) -37.9(4) no
C(9) C(10) C(11) C(12) 176.7(4) no
C(9) C(10) C(19) C(18) -172.1(4) no
C(9) C(10) C(19) C(20) 5.4(6) no
C(10) C(9) P(1) C(30) -48.9(3) no
C(10) C(11) C(12) C(13) -4.5(7) no
C(10) C(19) C(18) C(13) -4.7(6) no
C(10) C(19) C(18) C(17) 172.2(4) no
C(10) C(19) C(20) C(21) 116.2(5) no
C(10) C(19) C(20) C(29) -61.0(6) no
C(11) C(10) C(19) C(18) 5.2(6) no
C(11) C(10) C(19) C(20) -177.3(4) no
C(11) C(12) C(13) C(14) -174.6(5) no
C(11) C(12) C(13) C(18) 4.8(7) no
C(12) C(11) C(10) C(19) -0.6(6) no
C(12) C(13) C(14) C(15) 178.0(6) no
C(12) C(13) C(18) C(17) -177.2(4) no
C(12) C(13) C(18) C(19) -0.2(6) no
C(13) C(14) C(15) C(16) -0(1) no
C(13) C(18) C(17) C(16) -1.3(7) no
C(13) C(18) C(19) C(20) 177.8(4) no
C(14) C(13) C(18) C(17) 2.2(7) no
C(14) C(13) C(18) C(19) 179.2(4) no
C(14) C(15) C(16) C(17) 1(1) no
C(15) C(14) C(13) C(18) -1.4(8) no
C(15) C(16) C(17) C(18) -0.5(9) no
C(16) C(17) C(18) C(19) -178.3(5) no
C(17) C(18) C(19) C(20) -5.3(6) no
C(18) C(19) C(20) C(21) -66.3(6) no
C(18) C(19) C(20) C(29) 116.5(5) no
C(19) C(20) C(21) C(22) 1.6(8) no
C(19) C(20) C(21) C(26) -178.9(5) no
C(19) C(20) C(29) C(28) 178.5(5) no
C(19) C(20) C(29) C(30) -3.0(7) no
C(20) C(21) C(22) C(23) 179.6(5) no
C(20) C(21) C(26) C(25) -179.0(5) no
C(20) C(21) C(26) C(27) 1.5(7) no
C(20) C(29) C(28) C(27) -0.4(8) no
C(21) C(20) C(29) C(28) 1.2(7) no
C(21) C(20) C(29) C(30) 179.7(4) no
C(21) C(22) C(23) C(24) -0.9(8) no
C(21) C(26) C(25) C(24) -0.4(8) no
C(21) C(26) C(27) C(28) -0.8(8) no
C(22) C(21) C(20) C(29) 178.9(5) no
C(22) C(21) C(26) C(25) 0.5(7) no
C(22) C(21) C(26) C(27) -179.1(5) no
C(22) C(23) C(24) C(25) 1.0(8) no
C(23) C(22) C(21) C(26) 0.2(7) no
C(23) C(24) C(25) C(26) -0.3(8) no
C(24) C(25) C(26) C(27) 179.1(5) no
C(25) C(26) C(27) C(28) 179.7(5) no
C(26) C(21) C(20) C(29) -1.7(7) no
C(26) C(27) C(28) C(29) 0.2(8) no
C(27) C(28) C(29) C(30) -179.0(5) no
C(30) P(1) As(1) C(31) -94.3(2) no
C(30) P(1) As(1) C(32) 7.0(2) no
C(31) As(1) C(32) C(33) -174.3(4) no
C(31) As(1) C(32) C(37) 1.8(4) no
C(32) C(33) C(34) C(35) -0.7(8) no
C(32) C(37) C(36) C(35) -1.7(8) no
C(33) C(32) C(37) C(36) 1.2(7) no
C(33) C(34) C(35) C(36) 0.2(9) no
C(34) C(33) C(32) C(37) -0.1(7) no
C(34) C(35) C(36) C(37) 1.0(9) no
