#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/38/7003881.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_7003881
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         'C17 H23 As1 O1 P1, C1 F3 O3 S1'
_chemical_formula_sum            'C18 H23 As F3 O4 P S'
_chemical_formula_weight         498.33
_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
;
2007-03-18 - Report on C18 H23 As1 F3 O4 P1 S1
by Nathan L. Kilah
for Michelle L. Weir and S. Bruce Wild

2007-03-18 - Passed CheckCif with minor warnings.

;
_cell_angle_alpha                110.7028(11)
_cell_angle_beta                 93.8352(10)
_cell_angle_gamma                110.9885(11)
_cell_formula_units_Z            2
_cell_length_a                   8.8425(2)
_cell_length_b                   10.9751(2)
_cell_length_c                   12.9116(3)
_cell_measurement_reflns_used    19485
_cell_measurement_temperature    200
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     1067.16(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.038
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36502
_diffrn_reflns_theta_full        27.944
_diffrn_reflns_theta_max         27.944
_diffrn_reflns_theta_min         2.574
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1000
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000333
_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:
0.523 0.216 0.311
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0413
_refine_ls_wR_factor_gt          0.0307
_refine_ls_wR_factor_ref         0.0307
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3274
_reflns_number_total             5107
_reflns_threshold_expression     I>3.0σ(I)
_cod_data_source_file            b800965a.txt
_cod_data_source_block           michelle06_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        'C18 H23 As1 F3 O4 P1 S1'
_cod_database_code               7003881
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 0.66905(3) 0.44975(3) 0.37583(2) 0.0328 1.0000 Uani . . . . . .
S61 S 0.58530(8) 0.85134(6) 0.20269(5) 0.0373 1.0000 Uani . . . . . .
P2 P 0.65036(7) 0.35905(6) 0.17900(5) 0.0272 1.0000 Uani . . . . . .
F61 F 0.7003(3) 0.9702(3) 0.42156(17) 0.0919 1.0000 Uani . . . . . .
F62 F 0.5533(4) 0.7475(2) 0.35644(19) 0.0937 1.0000 Uani . . . . . .
F63 F 0.4390(3) 0.8936(3) 0.37270(19) 0.0904 1.0000 Uani . . . . . .
O51 O 0.9613(2) 0.61446(18) 0.31047(15) 0.0435 1.0000 Uani . . . . . .
O61 O 0.5998(3) 0.9863(2) 0.2055(2) 0.0677 1.0000 Uani . . . . . .
O62 O 0.7326(3) 0.8268(3) 0.1903(2) 0.0674 1.0000 Uani . . . . . .
O63 O 0.4362(3) 0.7314(2) 0.13484(18) 0.0685 1.0000 Uani . . . . . .
C11 C 0.7724(3) 0.3347(3) 0.4111(2) 0.0473 1.0000 Uani . . . . . .
C21 C 0.4346(3) 0.3324(2) 0.35728(19) 0.0321 1.0000 Uani . . . . . .
C22 C 0.3730(3) 0.1970(3) 0.3566(2) 0.0464 1.0000 Uani . . . . . .
C23 C 0.2024(4) 0.1187(4) 0.3326(3) 0.0610 1.0000 Uani . . . . . .
C24 C 0.0936(4) 0.1754(4) 0.3097(3) 0.0623 1.0000 Uani . . . . . .
C25 C 0.1548(3) 0.3105(4) 0.3124(2) 0.0529 1.0000 Uani . . . . . .
C26 C 0.3243(3) 0.3895(3) 0.3366(2) 0.0396 1.0000 Uani . . . . . .
C31 C 0.4760(3) 0.1887(2) 0.1089(2) 0.0347 1.0000 Uani . . . . . .
C41 C 0.5984(3) 0.4765(3) 0.1303(2) 0.0374 1.0000 Uani . . . . . .
C51 C 0.8293(3) 0.3366(2) 0.12806(19) 0.0297 1.0000 Uani . . . . . .
C52 C 0.8106(3) 0.1960(3) 0.0677(2) 0.0409 1.0000 Uani . . . . . .
C53 C 0.9338(4) 0.1694(3) 0.0144(2) 0.0506 1.0000 Uani . . . . . .
C54 C 1.0762(4) 0.2802(4) 0.0217(2) 0.0517 1.0000 Uani . . . . . .
C55 C 1.0982(3) 0.4193(3) 0.0847(2) 0.0458 1.0000 Uani . . . . . .
C56 C 0.9778(3) 0.4504(3) 0.1390(2) 0.0344 1.0000 Uani . . . . . .
C57 C 1.0131(3) 0.6038(3) 0.2080(2) 0.0415 1.0000 Uani . . . . . .
C58 C 0.9909(4) 0.7582(3) 0.3808(3) 0.0553 1.0000 Uani . . . . . .
C61 C 0.5690(4) 0.8662(3) 0.3449(2) 0.0478 1.0000 Uani . . . . . .
H111 H 0.8957 0.3834 0.4229 0.0588 1.0000 Uiso R . . . . .
H112 H 0.7440 0.3233 0.4817 0.0588 1.0000 Uiso R . . . . .
H113 H 0.7305 0.2387 0.3466 0.0588 1.0000 Uiso R . . . . .
H221 H 0.4509 0.1557 0.3734 0.0592 1.0000 Uiso R . . . . .
H231 H 0.1578 0.0207 0.3318 0.0716 1.0000 Uiso R . . . . .
H241 H -0.0291 0.1180 0.2912 0.0704 1.0000 Uiso R . . . . .
H251 H 0.0765 0.3520 0.2969 0.0700 1.0000 Uiso R . . . . .
H261 H 0.3679 0.4884 0.3392 0.0514 1.0000 Uiso R . . . . .
H311 H 0.4960 0.1169 0.1320 0.0387 1.0000 Uiso R . . . . .
H312 H 0.4623 0.1570 0.0247 0.0387 1.0000 Uiso R . . . . .
H313 H 0.3730 0.1978 0.1309 0.0387 1.0000 Uiso R . . . . .
H411 H 0.4999 0.4884 0.1586 0.0464 1.0000 Uiso R . . . . .
H412 H 0.6949 0.5716 0.1597 0.0464 1.0000 Uiso R . . . . .
H413 H 0.5716 0.4349 0.0454 0.0464 1.0000 Uiso R . . . . .
H521 H 0.7080 0.1145 0.0630 0.0483 1.0000 Uiso R . . . . .
H531 H 0.9184 0.0688 -0.0296 0.0630 1.0000 Uiso R . . . . .
H541 H 1.1635 0.2607 -0.0181 0.0687 1.0000 Uiso R . . . . .
H551 H 1.2036 0.4995 0.0912 0.0589 1.0000 Uiso R . . . . .
H571 H 1.1349 0.6636 0.2246 0.0475 1.0000 Uiso R . . . . .
H572 H 0.9509 0.6376 0.1650 0.0475 1.0000 Uiso R . . . . .
H581 H 0.9527 0.7617 0.4525 0.0592 1.0000 Uiso R . . . . .
H582 H 1.1124 0.8199 0.3994 0.0592 1.0000 Uiso R . . . . .
H583 H 0.9282 0.7935 0.3396 0.0592 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'
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
-1 -1 9 0.085
1 2 -14 0.079
4 -1 -3 0.108
1 11 1 0.042
-1 -15 -1 0.039
-3 2 -4 0.091
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 . As1 . C11 . 97.68(8) yes
P2 . As1 . C21 . 92.23(7) yes
C11 . As1 . C21 . 100.81(11) yes
O61 . S61 . O62 . 114.02(15) yes
O61 . S61 . O63 . 116.42(16) yes
O62 . S61 . O63 . 114.15(15) yes
O61 . S61 . C61 . 103.94(14) yes
O62 . S61 . C61 . 103.26(15) yes
O63 . S61 . C61 . 102.73(13) yes
As1 . P2 . C31 . 110.59(8) yes
As1 . P2 . C41 . 105.91(8) yes
C31 . P2 . C41 . 104.73(11) yes
As1 . P2 . C51 . 118.17(7) yes
C31 . P2 . C51 . 106.79(11) yes
C41 . P2 . C51 . 109.88(11) yes
C57 . O51 . C58 . 111.7(2) 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 . 125.02(18) yes
As1 . C21 . C26 . 115.54(18) yes
C22 . C21 . C26 . 119.3(2) yes
C21 . C22 . C23 . 119.8(3) yes
C21 . C22 . H221 . 120.1 no
C23 . C22 . H221 . 120.1 no
C22 . C23 . C24 . 120.4(3) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 119.8 no
C23 . C24 . C25 . 119.7(3) yes
C23 . C24 . H241 . 120.1 no
C25 . C24 . H241 . 120.1 no
C24 . C25 . C26 . 120.3(3) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 119.9 no
C21 . C26 . C25 . 120.4(3) yes
C21 . C26 . H261 . 119.8 no
C25 . C26 . H261 . 119.8 no
P2 . C31 . H311 . 109.5 no
P2 . C31 . H312 . 109.5 no
H311 . C31 . H312 . 109.5 no
P2 . C31 . H313 . 109.5 no
H311 . C31 . H313 . 109.5 no
H312 . C31 . H313 . 109.5 no
P2 . C41 . H411 . 109.5 no
P2 . C41 . H412 . 109.5 no
H411 . C41 . H412 . 109.5 no
P2 . C41 . H413 . 109.5 no
H411 . C41 . H413 . 109.5 no
H412 . C41 . H413 . 109.5 no
P2 . C51 . C52 . 116.56(17) yes
P2 . C51 . C56 . 124.01(17) yes
C52 . C51 . C56 . 119.3(2) yes
C51 . C52 . C53 . 120.3(2) yes
C51 . C52 . H521 . 119.8 no
C53 . C52 . H521 . 119.8 no
C52 . C53 . C54 . 120.5(3) yes
C52 . C53 . H531 . 119.8 no
C54 . C53 . H531 . 119.8 no
C53 . C54 . C55 . 119.5(2) yes
C53 . C54 . H541 . 120.2 no
C55 . C54 . H541 . 120.2 no
C54 . C55 . C56 . 121.8(3) yes
C54 . C55 . H551 . 119.1 no
C56 . C55 . H551 . 119.1 no
C51 . C56 . C55 . 118.5(2) yes
C51 . C56 . C57 . 123.0(2) yes
C55 . C56 . C57 . 118.5(2) yes
C56 . C57 . O51 . 108.52(19) yes
C56 . C57 . H571 . 109.7 no
O51 . C57 . H571 . 109.7 no
C56 . C57 . H572 . 109.7 no
O51 . C57 . H572 . 109.7 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 . F63 . 111.7(2) yes
S61 . C61 . F62 . 111.58(19) yes
F63 . C61 . F62 . 107.7(3) yes
S61 . C61 . F61 . 112.2(2) yes
F63 . C61 . F61 . 106.4(2) yes
F62 . C61 . F61 . 107.0(3) 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 . P2 . 2.3482(6) yes
As1 . C11 . 1.953(3) yes
As1 . C21 . 1.954(2) yes
S61 . O61 . 1.427(2) yes
S61 . O62 . 1.429(2) yes
S61 . O63 . 1.423(2) yes
S61 . C61 . 1.805(3) yes
P2 . C31 . 1.801(2) yes
P2 . C41 . 1.797(2) yes
P2 . C51 . 1.817(2) yes
F61 . C61 . 1.315(3) yes
F62 . C61 . 1.323(3) yes
F63 . C61 . 1.330(4) yes
O51 . C57 . 1.408(3) yes
O51 . C58 . 1.428(3) yes
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C21 . C22 . 1.383(3) yes
C21 . C26 . 1.392(3) yes
C22 . C23 . 1.389(4) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.387(5) yes
C23 . H231 . 1.000 no
C24 . C25 . 1.370(5) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.382(4) yes
C25 . H251 . 1.000 no
C26 . H261 . 1.000 no
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C31 . H313 . 1.000 no
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C41 . H413 . 1.000 no
C51 . C52 . 1.401(3) yes
C51 . C56 . 1.407(3) yes
C52 . C53 . 1.390(4) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.371(4) yes
C53 . H531 . 1.000 no
C54 . C55 . 1.384(4) yes
C54 . H541 . 1.000 no
C55 . C56 . 1.391(3) yes
C55 . H551 . 1.000 no
C56 . C57 . 1.500(4) 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 2.947(2) . . no
P2 O51 2.965(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 P2 C31 79.07(13) . . . . no
C11 As1 P2 C41 -168.00(14) . . . . no
C11 As1 P2 C51 -44.36(13) . . . . no
C21 As1 P2 C31 -22.15(12) . . . . no
C21 As1 P2 C41 90.78(13) . . . . no
C21 As1 P2 C51 -145.58(11) . . . . no
P2 As1 C21 C22 91.1(2) . . . . no
P2 As1 C21 C26 -84.93(17) . . . . no
C11 As1 C21 C22 -7.2(2) . . . . no
C11 As1 C21 C26 176.80(18) . . . . no
O63 S61 C61 F62 57.8(3) . . . . no
O63 S61 C61 F63 -62.8(3) . . . . no
O61 S61 C61 F61 -60.4(3) . . . . no
O62 S61 C61 F61 58.9(3) . . . . no
O62 S61 C61 F62 -61.1(3) . . . . no
O62 S61 C61 F63 178.2(3) . . . . no
O63 S61 C61 F61 177.9(3) . . . . no
O61 S61 C61 F62 179.6(3) . . . . no
O61 S61 C61 F63 58.9(3) . . . . no
As1 P2 C51 C52 112.69(18) . . . . no
C41 P2 C51 C52 -125.7(2) . . . . no
C31 P2 C51 C56 162.9(2) . . . . no
C41 P2 C51 C56 49.8(2) . . . . no
C31 P2 C51 C52 -12.6(2) . . . . no
As1 P2 C51 C56 -71.8(2) . . . . no
C58 O51 C57 C56 -179.9(2) . . . . no
C22 C21 C26 C25 -1.8(4) . . . . no
C26 C21 C22 C23 1.6(4) . . . . no
As1 C21 C26 C25 174.39(18) . . . . no
As1 C21 C22 C23 -174.3(2) . . . . no
C21 C22 C23 C24 -0.2(5) . . . . no
C22 C23 C24 C25 -1.0(5) . . . . no
C23 C24 C25 C26 0.7(5) . . . . no
C24 C25 C26 C21 0.7(4) . . . . no
C56 C51 C52 C53 -3.3(4) . . . . no
P2 C51 C52 C53 172.5(2) . . . . no
C52 C51 C56 C55 3.0(4) . . . . no
P2 C51 C56 C55 -172.4(2) . . . . no
P2 C51 C56 C57 8.5(4) . . . . no
C52 C51 C56 C57 -176.1(2) . . . . no
C51 C52 C53 C54 1.1(4) . . . . no
C52 C53 C54 C55 1.3(4) . . . . no
C53 C54 C55 C56 -1.5(4) . . . . no
C54 C55 C56 C51 -0.7(4) . . . . no
C54 C55 C56 C57 178.5(3) . . . . no
C51 C56 C57 O51 42.5(3) . . . . no
C55 C56 C57 O51 -136.6(2) . . . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21118128
