#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003880.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_7003880
loop_
_publ_author_name
'Kilah, Nathan L.'
'Weir, Michelle L.'
'Wild, S. Bruce'
_publ_section_title
;
 Tertiary arsine-stabilised arsenium salts: syntheses and comparisons
 with phosphine analogues
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2480
_journal_page_last               2486
_journal_paper_doi               10.1039/b800965a
_journal_year                    2008
_chemical_formula_moiety         'C27 H27 As2 O1, C1 F3 O3 S1'
_chemical_formula_sum            'C28 H27 As2 F3 O4 S'
_chemical_formula_weight         666.42
_chemical_name_systematic
;
?
;
_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
_audit_creation_date             07-03-18
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2007-03-25 - Report on C28 H27 As2 F3 O4 S1
by Nathan L. Kilah
for Michelle L. Weir and S. Bruce Wild

2007-03-25 - Passed CheckCif with minor warnings.

;
_cell_angle_alpha                93.6545(9)
_cell_angle_beta                 111.8762(9)
_cell_angle_gamma                112.4184(9)
_cell_formula_units_Z            2
_cell_length_a                   11.0285(2)
_cell_length_b                   11.4661(2)
_cell_length_c                   13.0560(2)
_cell_measurement_reflns_used    24403
_cell_measurement_temperature    200
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1374.93(4)
_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
;
ORTEP3 (Farrugia 1997)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42711
_diffrn_reflns_theta_full        27.907
_diffrn_reflns_theta_max         27.907
_diffrn_reflns_theta_min         2.926
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0626
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.000390
_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:
1.05 0.215 0.834
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0344
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0305
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4611
_reflns_number_total             6580
_reflns_threshold_expression     I>3.0σ(I)
_cod_data_source_file            b800965a.txt
_cod_data_source_block           michelle07_cif
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 -1 '
_cod_original_formula_sum        'C28 H27 As2 F3 O4 S1'
_cod_database_code               7003880
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
As1 As 0.37851(2) 0.24036(2) 0.484167(18) 0.0286 1.0000 Uani . . . . . .
As2 As 0.22079(2) 0.125590(19) 0.280473(17) 0.0242 1.0000 Uani . . . . . .
S61 S 0.55926(6) 0.30528(6) 0.79811(5) 0.0317 1.0000 Uani . . . . . .
F61 F 0.5427(4) 0.5136(3) 0.8684(2) 0.1187 1.0000 Uani . . . . . .
F62 F 0.6161(2) 0.42235(19) 1.00012(14) 0.0622 1.0000 Uani . . . . . .
F63 F 0.7579(3) 0.5303(2) 0.93237(18) 0.0963 1.0000 Uani . . . . . .
O51 O 0.04962(18) 0.09186(16) 0.40476(15) 0.0358 1.0000 Uani . . . . . .
O61 O 0.5786(3) 0.3572(2) 0.70475(16) 0.0610 1.0000 Uani . . . . . .
O62 O 0.4117(2) 0.2331(3) 0.7769(2) 0.0705 1.0000 Uani . . . . . .
O63 O 0.6523(3) 0.2485(3) 0.8526(2) 0.0716 1.0000 Uani . . . . . .
C11 C 0.3826(3) 0.0800(2) 0.5260(2) 0.0382 1.0000 Uani . . . . . .
C21 C 0.5554(2) 0.3154(2) 0.46142(19) 0.0314 1.0000 Uani . . . . . .
C22 C 0.6734(3) 0.2873(3) 0.5133(2) 0.0398 1.0000 Uani . . . . . .
C23 C 0.7945(3) 0.3427(3) 0.4921(3) 0.0531 1.0000 Uani . . . . . .
C24 C 0.8007(3) 0.4258(3) 0.4205(3) 0.0590 1.0000 Uani . . . . . .
C25 C 0.6859(3) 0.4577(3) 0.3721(3) 0.0564 1.0000 Uani . . . . . .
C26 C 0.5637(3) 0.4036(2) 0.3933(2) 0.0410 1.0000 Uani . . . . . .
C31 C 0.0980(2) 0.2085(2) 0.21426(18) 0.0280 1.0000 Uani . . . . . .
C32 C 0.1412(3) 0.3371(2) 0.2638(2) 0.0354 1.0000 Uani . . . . . .
C33 C 0.0515(3) 0.3964(3) 0.2173(2) 0.0475 1.0000 Uani . . . . . .
C34 C -0.0800(3) 0.3269(3) 0.1226(2) 0.0493 1.0000 Uani . . . . . .
C35 C -0.1224(3) 0.1995(3) 0.0731(2) 0.0444 1.0000 Uani . . . . . .
C36 C -0.0333(3) 0.1396(2) 0.11928(19) 0.0347 1.0000 Uani . . . . . .
C41 C 0.3264(2) 0.1324(2) 0.18927(18) 0.0285 1.0000 Uani . . . . . .
C42 C 0.4410(3) 0.0975(2) 0.2260(2) 0.0361 1.0000 Uani . . . . . .
C43 C 0.5159(3) 0.1019(3) 0.1601(3) 0.0454 1.0000 Uani . . . . . .
C44 C 0.4788(3) 0.1420(3) 0.0602(2) 0.0461 1.0000 Uani . . . . . .
C45 C 0.3659(3) 0.1777(3) 0.0243(2) 0.0416 1.0000 Uani . . . . . .
C46 C 0.2892(3) 0.1734(2) 0.08869(19) 0.0330 1.0000 Uani . . . . . .
C51 C 0.0975(2) -0.05817(19) 0.25255(17) 0.0269 1.0000 Uani . . . . . .
C52 C 0.1351(3) -0.1458(2) 0.2078(2) 0.0334 1.0000 Uani . . . . . .
C53 C 0.0521(3) -0.2786(2) 0.1843(2) 0.0411 1.0000 Uani . . . . . .
C54 C -0.0696(3) -0.3257(2) 0.2057(2) 0.0412 1.0000 Uani . . . . . .
C55 C -0.1063(3) -0.2389(2) 0.2515(2) 0.0372 1.0000 Uani . . . . . .
C56 C -0.0243(2) -0.1051(2) 0.27644(19) 0.0304 1.0000 Uani . . . . . .
C57 C -0.0739(2) -0.0185(2) 0.3240(2) 0.0351 1.0000 Uani . . . . . .
C58 C 0.0080(3) 0.1838(3) 0.4422(3) 0.0480 1.0000 Uani . . . . . .
C61 C 0.6227(3) 0.4504(3) 0.9051(2) 0.0482 1.0000 Uani . . . . . .
H111 H 0.2958 0.0315 0.5402 0.0451 1.0000 Uiso R . . . . .
H112 H 0.4731 0.1023 0.5964 0.0451 1.0000 Uiso R . . . . .
H113 H 0.3808 0.0247 0.4626 0.0451 1.0000 Uiso R . . . . .
H221 H 0.6705 0.2273 0.5656 0.0452 1.0000 Uiso R . . . . .
H231 H 0.8788 0.3221 0.5293 0.0588 1.0000 Uiso R . . . . .
H241 H 0.8872 0.4628 0.4035 0.0629 1.0000 Uiso R . . . . .
H251 H 0.6909 0.5199 0.3218 0.0593 1.0000 Uiso R . . . . .
H261 H 0.4820 0.4282 0.3594 0.0441 1.0000 Uiso R . . . . .
H321 H 0.2360 0.3865 0.3323 0.0414 1.0000 Uiso R . . . . .
H331 H 0.0817 0.4890 0.2519 0.0572 1.0000 Uiso R . . . . .
H341 H -0.1449 0.3696 0.0899 0.0641 1.0000 Uiso R . . . . .
H351 H -0.2169 0.1505 0.0042 0.0523 1.0000 Uiso R . . . . .
H361 H -0.0637 0.0471 0.08417 0.0403 1.0000 Uiso R . . . . .
H421 H 0.4689 0.0697 0.2990 0.0458 1.0000 Uiso R . . . . .
H431 H 0.5973 0.0758 0.1852 0.0575 1.0000 Uiso R . . . . .
H441 H 0.5337 0.1452 0.0135 0.0579 1.0000 Uiso R . . . . .
H451 H 0.3395 0.2067 -0.0482 0.0507 1.0000 Uiso R . . . . .
H461 H 0.2078 0.1995 0.06299 0.0389 1.0000 Uiso R . . . . .
H521 H 0.2231 -0.1123 0.1926 0.0422 1.0000 Uiso R . . . . .
H531 H 0.0800 -0.3403 0.1520 0.0508 1.0000 Uiso R . . . . .
H541 H -0.1305 -0.4214 0.1882 0.0463 1.0000 Uiso R . . . . .
H551 H -0.1940 -0.2735 0.2671 0.0421 1.0000 Uiso R . . . . .
H571 H -0.1347 -0.0671 0.3618 0.0430 1.0000 Uiso R . . . . .
H572 H -0.1325 0.0101 0.2611 0.0430 1.0000 Uiso R . . . . .
H581 H 0.0966 0.2606 0.4989 0.0640 1.0000 Uiso R . . . . .
H582 H -0.0582 0.1426 0.4783 0.0640 1.0000 Uiso R . . . . .
H583 H -0.0435 0.2127 0.3757 0.0640 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'
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
7 -3 -6 0.074
-2 1 19 0.134
-16 7 17 0.123
4 2 -5 0.077
1 18 -2 0.123
-4 -1 5 0.100
1 -4 -1 0.068
7 2 -6 0.061
4 -2 1 0.157
-2 5 -1 0.087
-7 6 -1 0.072
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
As2 . As1 . C11 . 92.06(7) yes
As2 . As1 . C21 . 93.83(6) yes
C11 . As1 . C21 . 101.45(10) yes
As1 . As2 . C31 . 108.79(6) yes
As1 . As2 . C41 . 114.12(6) yes
C31 . As2 . C41 . 105.63(9) yes
As1 . As2 . C51 . 115.19(6) yes
C31 . As2 . C51 . 108.04(9) yes
C41 . As2 . C51 . 104.49(9) yes
O61 . S61 . O62 . 114.12(15) yes
O61 . S61 . O63 . 115.68(16) yes
O62 . S61 . O63 . 114.82(19) yes
O61 . S61 . C61 . 102.68(13) yes
O62 . S61 . C61 . 104.08(15) yes
O63 . S61 . C61 . 103.15(14) yes
C57 . O51 . C58 . 110.86(19) yes
As1 . C11 . H111 . 109.5 no
As1 . C11 . H112 . 109.5 no
H111 . C11 . H112 . 109.5 no
As1 . C11 . H113 . 109.5 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
As1 . C21 . C22 . 122.93(18) yes
As1 . C21 . C26 . 117.60(17) yes
C22 . C21 . C26 . 119.4(2) yes
C21 . C22 . C23 . 119.8(3) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.9(3) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 119.6 no
C23 . C24 . C25 . 119.4(3) yes
C23 . C24 . H241 . 120.3 no
C25 . C24 . H241 . 120.3 no
C24 . C25 . C26 . 120.3(3) yes
C24 . C25 . H251 . 119.8 no
C26 . C25 . H251 . 119.8 no
C25 . C26 . C21 . 120.0(3) yes
C25 . C26 . H261 . 120.0 no
C21 . C26 . H261 . 120.0 no
As2 . C31 . C32 . 119.29(16) yes
As2 . C31 . C36 . 120.16(17) yes
C32 . C31 . C36 . 120.5(2) yes
C31 . C32 . C33 . 119.4(2) yes
C31 . C32 . H321 . 120.3 no
C33 . C32 . H321 . 120.3 no
C32 . C33 . C34 . 119.8(2) yes
C32 . C33 . H331 . 120.1 no
C34 . C33 . H331 . 120.1 no
C33 . C34 . C35 . 120.8(2) yes
C33 . C34 . H341 . 119.6 no
C35 . C34 . H341 . 119.6 no
C34 . C35 . C36 . 119.7(2) yes
C34 . C35 . H351 . 120.2 no
C36 . C35 . H351 . 120.2 no
C35 . C36 . C31 . 119.8(2) yes
C35 . C36 . H361 . 120.1 no
C31 . C36 . H361 . 120.1 no
As2 . C41 . C42 . 119.45(17) yes
As2 . C41 . C46 . 120.19(16) yes
C42 . C41 . C46 . 120.4(2) yes
C41 . C42 . C43 . 119.3(2) yes
C41 . C42 . H421 . 120.4 no
C43 . C42 . H421 . 120.4 no
C42 . C43 . C44 . 120.4(2) yes
C42 . C43 . H431 . 119.8 no
C44 . C43 . H431 . 119.8 no
C43 . C44 . C45 . 120.2(2) yes
C43 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 119.9 no
C44 . C45 . C46 . 120.2(2) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 119.9 no
C41 . C46 . C45 . 119.5(2) yes
C41 . C46 . H461 . 120.3 no
C45 . C46 . H461 . 120.3 no
As2 . C51 . C52 . 117.16(16) yes
As2 . C51 . C56 . 123.23(16) yes
C52 . C51 . C56 . 119.6(2) yes
C51 . C52 . C53 . 120.9(2) yes
C51 . C52 . H521 . 119.6 no
C53 . C52 . H521 . 119.6 no
C52 . C53 . C54 . 119.9(2) yes
C52 . C53 . H531 . 120.0 no
C54 . C53 . H531 . 120.0 no
C53 . C54 . C55 . 119.4(2) yes
C53 . C54 . H541 . 120.3 no
C55 . C54 . H541 . 120.3 no
C54 . C55 . C56 . 121.8(2) yes
C54 . C55 . H551 . 119.1 no
C56 . C55 . H551 . 119.1 no
C51 . C56 . C55 . 118.4(2) yes
C51 . C56 . C57 . 123.5(2) yes
C55 . C56 . C57 . 118.1(2) yes
C56 . C57 . O51 . 109.09(18) yes
C56 . C57 . H571 . 109.6 no
O51 . C57 . H571 . 109.6 no
C56 . C57 . H572 . 109.6 no
O51 . C57 . H572 . 109.6 no
H571 . C57 . H572 . 109.5 no
O51 . C58 . H581 . 109.5 no
O51 . C58 . H582 . 109.5 no
H581 . C58 . H582 . 109.5 no
O51 . C58 . H583 . 109.5 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
S61 . C61 . F61 . 110.9(2) yes
S61 . C61 . F62 . 111.8(2) yes
F61 . C61 . F62 . 107.4(3) yes
S61 . C61 . F63 . 111.9(2) yes
F61 . C61 . F63 . 107.9(3) yes
F62 . C61 . F63 . 106.7(2) 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
As1 . As2 . 2.4881(3) yes
As1 . C11 . 1.962(2) yes
As1 . C21 . 1.954(2) yes
As2 . C31 . 1.923(2) yes
As2 . C41 . 1.938(2) yes
As2 . C51 . 1.941(2) yes
S61 . O61 . 1.441(2) yes
S61 . O62 . 1.420(2) yes
S61 . O63 . 1.417(2) yes
S61 . C61 . 1.815(3) yes
F61 . C61 . 1.323(4) yes
F62 . C61 . 1.322(3) yes
F63 . C61 . 1.307(4) yes
O51 . C57 . 1.418(3) yes
O51 . C58 . 1.426(3) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C21 . C22 . 1.396(3) yes
C21 . C26 . 1.388(3) yes
C22 . C23 . 1.383(4) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.378(5) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.386(5) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.392(4) yes
C25 . H251 . 1.000 no
C26 . H261 . 1.000 no
C31 . C32 . 1.391(3) yes
C31 . C36 . 1.387(3) yes
C32 . C33 . 1.388(3) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.387(4) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.380(4) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.388(3) yes
C35 . H351 . 1.000 no
C36 . H361 . 1.000 no
C41 . C42 . 1.395(3) yes
C41 . C46 . 1.392(3) yes
C42 . C43 . 1.390(3) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.378(4) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.384(4) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.388(3) yes
C45 . H451 . 1.000 no
C46 . H461 . 1.000 no
C51 . C52 . 1.395(3) yes
C51 . C56 . 1.404(3) yes
C52 . C53 . 1.385(3) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.384(4) yes
C53 . H531 . 1.000 no
C54 . C55 . 1.386(4) yes
C54 . H541 . 1.000 no
C55 . C56 . 1.392(3) yes
C55 . H551 . 1.000 no
C56 . C57 . 1.504(3) yes
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C58 . H581 . 1.000 no
C58 . H582 . 1.000 no
C58 . H583 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
As1 O51 3.065(2) . . no
As1 O61 2.734(2) . . no
As2 O51 2.855(2) . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 As1 As2 C31 148.55(13) . . . . no
C11 As1 As2 C41 -93.79(12) . . . . no
C11 As1 As2 C51 27.09(13) . . . . no
C21 As1 As2 C31 -109.85(10) . . . . no
C21 As1 As2 C41 7.81(10) . . . . no
C21 As1 As2 C51 128.69(11) . . . . no
As2 As1 C21 C22 -117.5(2) . . . . no
As2 As1 C21 C26 64.61(18) . . . . no
C11 As1 C21 C22 -24.7(2) . . . . no
C11 As1 C21 C26 157.50(18) . . . . no
As1 As2 C31 C32 23.4(2) . . . . no
As1 As2 C31 C36 -155.51(19) . . . . no
C41 As2 C31 C32 -99.5(2) . . . . no
C41 As2 C31 C36 81.6(2) . . . . no
C51 As2 C31 C32 149.1(2) . . . . no
C51 As2 C31 C36 -29.8(2) . . . . no
As1 As2 C41 C42 50.89(19) . . . . no
As1 As2 C41 C46 -128.30(17) . . . . no
C31 As2 C41 C42 170.34(18) . . . . no
C31 As2 C41 C46 -8.9(2) . . . . no
C51 As2 C41 C42 -75.78(19) . . . . no
C51 As2 C41 C46 105.03(19) . . . . no
As1 As2 C51 C52 -107.38(16) . . . . no
As1 As2 C51 C56 71.85(19) . . . . no
C31 As2 C51 C52 130.77(18) . . . . no
C31 As2 C51 C56 -50.0(2) . . . . no
C41 As2 C51 C52 18.6(2) . . . . no
C41 As2 C51 C56 -162.15(18) . . . . no
O61 S61 C61 F62 -178.7(3) . . . . no
O62 S61 C61 F62 62.1(3) . . . . no
O61 S61 C61 F63 -59.0(3) . . . . no
O62 S61 C61 F61 -57.8(3) . . . . no
O63 S61 C61 F63 61.5(3) . . . . no
O62 S61 C61 F63 -178.3(2) . . . . no
O61 S61 C61 F61 61.5(3) . . . . no
O63 S61 C61 F61 -178.0(3) . . . . no
O63 S61 C61 F62 -58.1(3) . . . . no
C58 O51 C57 C56 173.2(2) . . . . no
As1 C21 C26 C25 -178.5(2) . . . . no
C22 C21 C26 C25 3.6(4) . . . . no
As1 C21 C22 C23 179.1(2) . . . . no
C26 C21 C22 C23 -3.1(4) . . . . no
C21 C22 C23 C24 0.2(5) . . . . no
C22 C23 C24 C25 2.2(5) . . . . no
C23 C24 C25 C26 -1.7(5) . . . . no
C24 C25 C26 C21 -1.2(4) . . . . no
As2 C31 C32 C33 -178.9(2) . . . . no
C32 C31 C36 C35 0.1(4) . . . . no
As2 C31 C36 C35 179.0(2) . . . . no
C36 C31 C32 C33 0.0(4) . . . . no
C31 C32 C33 C34 0.3(4) . . . . no
C32 C33 C34 C35 -0.6(5) . . . . no
C33 C34 C35 C36 0.7(5) . . . . no
C34 C35 C36 C31 -0.4(4) . . . . no
As2 C41 C46 C45 -179.98(19) . . . . no
As2 C41 C42 C43 179.7(2) . . . . no
C46 C41 C42 C43 -1.1(4) . . . . no
C42 C41 C46 C45 0.8(3) . . . . no
C41 C42 C43 C44 0.9(4) . . . . no
C42 C43 C44 C45 -0.3(5) . . . . no
C43 C44 C45 C46 0.0(5) . . . . no
C44 C45 C46 C41 -0.3(4) . . . . no
As2 C51 C52 C53 -179.35(18) . . . . no
C52 C51 C56 C57 -179.6(2) . . . . no
C52 C51 C56 C55 -1.7(3) . . . . no
As2 C51 C56 C55 179.09(17) . . . . no
As2 C51 C56 C57 1.2(3) . . . . no
C56 C51 C52 C53 1.4(3) . . . . no
C51 C52 C53 C54 -0.3(4) . . . . no
C52 C53 C54 C55 -0.5(4) . . . . no
C53 C54 C55 C56 0.2(4) . . . . no
C54 C55 C56 C57 178.9(2) . . . . no
C54 C55 C56 C51 0.9(4) . . . . no
C55 C56 C57 O51 143.9(2) . . . . no
C51 C56 C57 O51 -38.2(3) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21118129
