#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:10:53 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705347.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_7705347
loop_
_publ_author_name
'Ishijima, Kosuke'
'Tanaka, Susumu'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 2-Arylbenzo[b]arsoles: an experimental and computational study on
 the relationship between structural and photophysical properties.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15612
_journal_page_last               15621
_journal_paper_doi               10.1039/d0dt02669g
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C21 H17 As O'
_chemical_formula_sum            'C21 H17 As O'
_chemical_formula_weight         360.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-05-24 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.742(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.064(15)
_cell_length_b                   6.135(7)
_cell_length_c                   12.744(16)
_cell_measurement_reflns_used    2508
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.22
_cell_volume                     856.6(18)
_computing_cell_refinement       DTREK
_computing_data_collection       DTREK
_computing_data_reduction        DTREK
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8757
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         3.049
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details
;
 Flack x determined using 1325 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.001(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3799
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0262P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                3326
_reflns_number_total             3799
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d0dt02669g2.cif
_cod_data_source_block           5a
_cod_depositor_comments
'Adding full bibliography for 7705347--7705349.cif.'
_cod_database_code               7705347
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.21550(3) 0.64034(9) 0.80051(3) 0.04937(13) Uani 1 2 d . . .
O19 O 0.4846(3) 0.3208(6) 1.3688(3) 0.0727(9) Uani 1 2 d . . .
C1 C 0.0625(4) 0.5762(6) 0.8149(3) 0.0499(10) Uani 1 2 d . . .
C2 C 0.4612(3) 0.1558(11) 1.1868(3) 0.0530(8) Uani 1 2 d . . .
C3 C 0.3073(3) 0.3838(6) 0.8824(3) 0.0436(8) Uani 1 2 d . . .
C4 C 0.1296(4) 0.4203(9) 0.4572(4) 0.0707(13) Uani 1 2 d . . .
C5 C 0.1909(4) 0.4842(7) 0.6594(4) 0.0504(9) Uani 1 2 d . . .
C6 C 0.3579(3) 0.3644(6) 1.0101(3) 0.0428(8) Uani 1 2 d . . .
C7 C 0.2561(4) 0.2876(7) 0.6853(3) 0.0497(9) Uani 1 2 d . . .
C8 C 0.4167(3) 0.1745(9) 1.0675(3) 0.0518(11) Uani 1 2 d . . .
C9 C 0.1274(4) 0.5510(8) 0.5444(4) 0.0606(11) Uani 1 2 d . . .
C10 C 0.2572(4) 0.1604(12) 0.5951(3) 0.0610(10) Uani 1 2 d . . .
C11 C 0.4467(4) 0.3239(7) 1.2513(3) 0.0508(9) Uani 1 2 d . . .
C12 C 0.3470(4) 0.5341(6) 1.0780(4) 0.0536(9) Uani 1 2 d . . .
C13 C 0.3181(3) 0.2379(7) 0.8081(3) 0.0477(9) Uani 1 2 d . . .
C14 C 0.3902(4) 0.5151(7) 1.1965(4) 0.0576(10) Uani 1 2 d . . .
C15 C 0.0026(4) 0.3781(8) 0.7824(4) 0.0660(11) Uani 1 2 d . . .
C16 C 0.5308(6) 0.1227(17) 1.4273(4) 0.0999(19) Uani 1 2 d . . .
C17 C 0.0165(4) 0.7325(8) 0.8633(4) 0.0691(13) Uani 1 2 d . . .
C18 C -0.0914(5) 0.6907(12) 0.8770(5) 0.088(2) Uani 1 2 d . . .
C20 C -0.1037(4) 0.3380(10) 0.7965(5) 0.0832(15) Uani 1 2 d . . .
C21 C -0.1497(5) 0.4923(12) 0.8435(6) 0.0874(18) Uani 1 2 d . . .
C22 C 0.1930(4) 0.2273(9) 0.4818(4) 0.0733(14) Uani 1 2 d . . .
H2 H 0.5011 0.02897 1.22319 0.0636 Uiso 1 2 calc R . .
H4 H 0.08748 0.46355 0.38064 0.0848 Uiso 1 2 calc R . .
H8 H 0.42604 0.05859 1.02485 0.0622 Uiso 1 2 calc R . .
H9 H 0.08437 0.68172 0.52702 0.0727 Uiso 1 2 calc R . .
H10 H 0.30105 0.03065 0.61104 0.0732 Uiso 1 2 calc R . .
H12 H 0.30977 0.66339 1.04255 0.0643 Uiso 1 2 calc R . .
H13 H 0.36337 0.11077 0.83413 0.0572 Uiso 1 2 calc R . .
H14 H 0.38146 0.63052 1.23973 0.0691 Uiso 1 2 calc R . .
H15 H 0.03388 0.27081 0.75087 0.0792 Uiso 1 2 calc R . .
H16A H 0.55401 0.14236 1.50848 0.1199 Uiso 1 2 calc R . .
H16B H 0.469 0.01216 1.39823 0.1199 Uiso 1 2 calc R . .
H16C H 0.60077 0.0789 1.41483 0.1199 Uiso 1 2 calc R . .
H17 H 0.05657 0.86522 0.88688 0.0830 Uiso 1 2 calc R . .
H18 H -0.12353 0.79675 0.90849 0.1062 Uiso 1 2 calc R . .
H20 H -0.14346 0.20486 0.77366 0.0998 Uiso 1 2 calc R . .
H21 H -0.22063 0.46432 0.85325 0.1049 Uiso 1 2 calc R . .
H22 H 0.19288 0.14073 0.42179 0.0880 Uiso 1 2 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
As As 0.0499 2.0058
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 As1 C3 97.63(18) yes . . .
C1 As1 C5 101.59(17) yes . . .
C3 As1 C5 86.00(18) yes . . .
C11 O19 C16 117.8(4) yes . . .
As1 C1 C15 122.6(4) yes . . .
As1 C1 C17 118.1(3) yes . . .
C15 C1 C17 119.2(5) yes . . .
C8 C2 C11 120.3(5) yes . . .
As1 C3 C6 122.0(3) yes . . .
As1 C3 C13 111.0(3) yes . . .
C6 C3 C13 126.9(3) yes . . .
C9 C4 C22 121.0(4) yes . . .
As1 C5 C7 110.6(3) yes . . .
As1 C5 C9 128.9(3) yes . . .
C7 C5 C9 120.3(4) yes . . .
C3 C6 C8 121.7(4) yes . . .
C3 C6 C12 121.2(3) yes . . .
C8 C6 C12 117.2(4) yes . . .
C5 C7 C10 119.0(4) yes . . .
C5 C7 C13 114.7(4) yes . . .
C10 C7 C13 126.2(4) yes . . .
C2 C8 C6 121.3(5) yes . . .
C4 C9 C5 119.1(4) yes . . .
C7 C10 C22 120.0(6) yes . . .
O19 C11 C2 125.1(4) yes . . .
O19 C11 C14 115.5(4) yes . . .
C2 C11 C14 119.4(4) yes . . .
C6 C12 C14 121.6(4) yes . . .
C3 C13 C7 117.3(4) yes . . .
C11 C14 C12 120.2(4) yes . . .
C1 C15 C20 120.7(5) yes . . .
C1 C17 C18 119.7(5) yes . . .
C17 C18 C21 120.0(7) yes . . .
C15 C20 C21 120.3(6) yes . . .
C18 C21 C20 120.1(7) yes . . .
C4 C22 C10 120.6(5) yes . . .
C8 C2 H2 119.850 no . . .
C11 C2 H2 119.843 no . . .
C9 C4 H4 119.521 no . . .
C22 C4 H4 119.516 no . . .
C2 C8 H8 119.347 no . . .
C6 C8 H8 119.349 no . . .
C4 C9 H9 120.456 no . . .
C5 C9 H9 120.452 no . . .
C7 C10 H10 119.989 no . . .
C22 C10 H10 120.003 no . . .
C6 C12 H12 119.181 no . . .
C14 C12 H12 119.189 no . . .
C3 C13 H13 121.360 no . . .
C7 C13 H13 121.355 no . . .
C11 C14 H14 119.903 no . . .
C12 C14 H14 119.911 no . . .
C1 C15 H15 119.630 no . . .
C20 C15 H15 119.630 no . . .
O19 C16 H16A 109.474 no . . .
O19 C16 H16B 109.466 no . . .
O19 C16 H16C 109.466 no . . .
H16A C16 H16B 109.481 no . . .
H16A C16 H16C 109.470 no . . .
H16B C16 H16C 109.470 no . . .
C1 C17 H17 120.140 no . . .
C18 C17 H17 120.163 no . . .
C17 C18 H18 119.977 no . . .
C21 C18 H18 119.981 no . . .
C15 C20 H20 119.878 no . . .
C21 C20 H20 119.867 no . . .
C18 C21 H21 119.954 no . . .
C20 C21 H21 119.958 no . . .
C4 C22 H22 119.724 no . . .
C10 C22 H22 119.722 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
As1 C1 1.970(5) yes . .
As1 C3 1.956(4) yes . .
As1 C5 1.947(5) yes . .
O19 C11 1.370(5) yes . .
O19 C16 1.413(10) yes . .
C1 C15 1.386(6) yes . .
C1 C17 1.377(7) yes . .
C2 C8 1.389(6) yes . .
C2 C11 1.376(8) yes . .
C3 C6 1.485(6) yes . .
C3 C13 1.349(6) yes . .
C4 C9 1.379(8) yes . .
C4 C22 1.373(8) yes . .
C5 C7 1.402(6) yes . .
C5 C9 1.402(6) yes . .
C6 C8 1.400(6) yes . .
C6 C12 1.394(6) yes . .
C7 C10 1.394(7) yes . .
C7 C13 1.456(6) yes . .
C10 C22 1.385(6) yes . .
C11 C14 1.389(6) yes . .
C12 C14 1.381(6) yes . .
C15 C20 1.389(8) yes . .
C17 C18 1.408(9) yes . .
C18 C21 1.381(10) yes . .
C20 C21 1.357(10) yes . .
C2 H2 0.930 no . .
C4 H4 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C16 H16A 0.960 no . .
C16 H16B 0.960 no . .
C16 H16C 0.960 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
As1 C12 3.279(6) no . .
C1 C21 2.781(9) no . .
C2 C12 2.759(7) no . .
C2 C16 2.826(7) no . .
C3 C15 3.349(7) no . .
C4 C7 2.781(7) no . .
C5 C15 3.320(8) no . .
C5 C22 2.768(8) no . .
C6 C11 2.811(7) no . .
C8 C13 3.034(7) no . .
C8 C14 2.759(7) no . .
C9 C10 2.787(8) no . .
C15 C18 2.749(10) no . .
C17 C20 2.767(8) no . .
O19 C16 3.260(9) no . 2_658
C3 C8 3.591(7) no . 2_657
C8 C3 3.591(7) no . 2_647
C16 O19 3.260(9) no . 2_648
As1 H9 3.1779 no . .
As1 H12 2.8091 no . .
As1 H15 3.0300 no . .
As1 H17 2.9253 no . .
O19 H2 2.6448 no . .
O19 H14 2.4804 no . .
C1 H12 3.2180 no . .
C1 H18 3.2449 no . .
C1 H20 3.2475 no . .
C2 H14 3.2264 no . .
C2 H16B 2.7991 no . .
C2 H16C 2.7216 no . .
C3 H8 2.6741 no . .
C3 H12 2.6567 no . .
C3 H15 3.0892 no . .
C4 H10 3.2318 no . .
C5 H4 3.2381 no . .
C5 H10 3.2522 no . .
C5 H13 3.2647 no . .
C5 H15 2.9164 no . .
C6 H2 3.2658 no . .
C6 H13 2.7533 no . .
C6 H14 3.2575 no . .
C7 H9 3.2727 no . .
C7 H15 3.1257 no . .
C7 H22 3.2448 no . .
C8 H12 3.2278 no . .
C8 H13 2.7945 no . .
C9 H22 3.2302 no . .
C10 H4 3.2306 no . .
C10 H13 2.7832 no . .
C11 H8 3.2313 no . .
C11 H12 3.2353 no . .
C11 H16A 3.1787 no . .
C11 H16B 2.6103 no . .
C11 H16C 2.6104 no . .
C12 H8 3.2280 no . .
C13 H8 2.7436 no . .
C13 H10 2.7442 no . .
C13 H15 3.1998 no . .
C14 H2 3.2278 no . .
C15 H17 3.2253 no . .
C15 H21 3.2215 no . .
C16 H2 2.5383 no . .
C17 H12 3.3391 no . .
C17 H15 3.2209 no . .
C17 H21 3.2559 no . .
C18 H20 3.2126 no . .
C20 H18 3.2097 no . .
C21 H15 3.2150 no . .
C21 H17 3.2535 no . .
C22 H9 3.2338 no . .
H2 H8 2.3078 no . .
H2 H16A 3.4881 no . .
H2 H16B 2.4206 no . .
H2 H16C 2.2463 no . .
H4 H9 2.3090 no . .
H4 H22 2.2927 no . .
H8 H13 2.2457 no . .
H10 H13 2.6647 no . .
H10 H22 2.3111 no . .
H12 H14 2.2986 no . .
H12 H17 3.1188 no . .
H15 H20 2.3119 no . .
H17 H18 2.3396 no . .
H18 H21 2.3103 no . .
H20 H21 2.2847 no . .
As1 H13 3.3251 no . 1_565
O19 H10 2.8021 no . 2_657
O19 H16A 2.6773 no . 2_658
O19 H16B 3.0196 no . 2_658
C1 H4 3.3704 no . 2_556
C1 H22 3.3120 no . 2_556
C2 H13 3.5795 no . 2_657
C2 H14 3.5086 no . 1_545
C2 H21 2.9708 no . 2_547
C3 H2 3.2480 no . 2_657
C3 H8 3.1164 no . 2_657
C4 H9 3.0462 no . 2_546
C4 H15 3.3415 no . 2_556
C4 H16C 3.1222 no . 2_657
C4 H20 3.4846 no . 2_556
C5 H2 3.3866 no . 2_657
C5 H16C 3.0892 no . 2_657
C6 H8 3.0639 no . 2_657
C6 H13 3.4565 no . 2_657
C6 H18 3.4195 no . 2_547
C7 H2 3.0451 no . 2_657
C7 H16C 3.1063 no . 2_657
C8 H8 3.5225 no . 2_657
C8 H12 3.3546 no . 1_545
C8 H21 3.2055 no . 2_547
C9 H9 3.2469 no . 2_546
C9 H10 3.5043 no . 1_565
C9 H16C 3.1027 no . 2_657
C10 H9 3.4945 no . 1_545
C10 H16C 3.1186 no . 2_657
C11 H10 3.0785 no . 2_657
C11 H13 3.4091 no . 2_657
C11 H18 3.5677 no . 2_547
C11 H21 3.3226 no . 2_547
C12 H8 3.5017 no . 1_565
C12 H8 3.4984 no . 2_657
C12 H13 3.2260 no . 2_657
C12 H18 3.1318 no . 2_547
C12 H21 3.3432 no . 2_557
C13 H2 2.9716 no . 2_657
C13 H8 3.5255 no . 2_657
C14 H2 3.3861 no . 1_565
C14 H10 3.4999 no . 2_657
C14 H13 3.2102 no . 2_657
C14 H18 3.2143 no . 2_547
C14 H20 3.3629 no . 2_557
C14 H21 3.3316 no . 2_557
C15 H4 3.1746 no . 2_546
C15 H17 3.3721 no . 1_545
C15 H22 3.1295 no . 2_556
C16 H10 3.3834 no . 2_657
C16 H16A 3.3321 no . 2_648
C16 H16A 3.5475 no . 2_658
C16 H16B 3.2636 no . 2_658
C17 H4 3.1597 no . 2_556
C17 H20 3.4031 no . 1_565
C17 H22 3.4952 no . 2_556
C18 H17 3.4875 no . 2_547
C18 H20 3.3744 no . 1_565
C18 H22 3.4909 no . 2_556
C20 H4 3.2837 no . 2_546
C20 H14 3.4301 no . 2_547
C20 H17 3.4077 no . 1_545
C20 H22 3.1374 no . 2_556
C21 H12 3.5002 no . 2_547
C21 H14 3.3738 no . 2_547
C21 H17 3.2314 no . 2_547
C21 H22 3.3257 no . 2_556
C22 H9 3.3129 no . 2_546
C22 H16C 3.1361 no . 2_657
H2 C3 3.2480 no . 2_647
H2 C5 3.3866 no . 2_647
H2 C7 3.0451 no . 2_647
H2 C13 2.9716 no . 2_647
H2 C14 3.3861 no . 1_545
H2 H12 3.3482 no . 1_545
H2 H13 3.2848 no . 2_647
H2 H14 2.8911 no . 1_545
H2 H21 3.1297 no . 2_547
H4 C1 3.3704 no . 2_546
H4 C15 3.1746 no . 2_556
H4 C17 3.1597 no . 2_546
H4 C20 3.2837 no . 2_556
H4 H9 3.2733 no . 2_546
H4 H15 2.5401 no . 2_556
H4 H17 3.1698 no . 2_546
H4 H20 2.7615 no . 2_556
H8 C3 3.1164 no . 2_647
H8 C6 3.0639 no . 2_647
H8 C8 3.5225 no . 2_647
H8 C12 3.5017 no . 1_545
H8 C12 3.4984 no . 2_647
H8 C13 3.5255 no . 2_647
H8 H12 2.8570 no . 1_545
H8 H21 3.4800 no . 2_547
H9 C4 3.0462 no . 2_556
H9 C9 3.2469 no . 2_556
H9 C10 3.4945 no . 1_565
H9 C22 3.3129 no . 2_556
H9 H4 3.2733 no . 2_556
H9 H9 3.5854 no . 2_546
H9 H9 3.5854 no . 2_556
H9 H10 3.1968 no . 1_565
H9 H15 3.2629 no . 2_556
H9 H22 3.5934 no . 1_565
H10 O19 2.8021 no . 2_647
H10 C9 3.5043 no . 1_545
H10 C11 3.0785 no . 2_647
H10 C14 3.4999 no . 2_647
H10 C16 3.3834 no . 2_647
H10 H9 3.1968 no . 1_545
H10 H14 3.5447 no . 2_647
H10 H16C 3.0855 no . 2_647
H12 C8 3.3546 no . 1_565
H12 C21 3.5002 no . 2_557
H12 H2 3.3482 no . 1_565
H12 H8 2.8570 no . 1_565
H12 H13 3.5965 no . 2_657
H12 H18 3.4162 no . 2_547
H12 H21 2.7430 no . 2_557
H13 As1 3.3251 no . 1_545
H13 C2 3.5795 no . 2_647
H13 C6 3.4565 no . 2_647
H13 C11 3.4091 no . 2_647
H13 C12 3.2260 no . 2_647
H13 C14 3.2102 no . 2_647
H13 H2 3.2848 no . 2_657
H13 H12 3.5965 no . 2_647
H13 H14 3.5779 no . 2_647
H14 C2 3.5086 no . 1_565
H14 C20 3.4301 no . 2_557
H14 C21 3.3738 no . 2_557
H14 H2 2.8911 no . 1_565
H14 H10 3.5447 no . 2_657
H14 H13 3.5779 no . 2_657
H14 H16A 2.9692 no . 2_658
H14 H16B 2.9820 no . 1_565
H14 H18 3.5389 no . 2_547
H14 H20 2.8409 no . 2_557
H14 H21 2.7273 no . 2_557
H15 C4 3.3415 no . 2_546
H15 H4 2.5401 no . 2_546
H15 H9 3.2629 no . 2_546
H15 H17 2.9790 no . 1_545
H15 H22 3.5267 no . 2_556
H16A O19 2.6773 no . 2_648
H16A C16 3.5475 no . 2_648
H16A C16 3.3321 no . 2_658
H16A H14 2.9692 no . 2_648
H16A H16A 3.3045 no . 2_648
H16A H16A 3.3045 no . 2_658
H16A H16B 2.6295 no . 2_658
H16B O19 3.0196 no . 2_648
H16B C16 3.2636 no . 2_648
H16B H14 2.9820 no . 1_545
H16B H16A 2.6295 no . 2_648
H16B H21 3.3610 no . 2_547
H16B H22 3.5560 no . 1_556
H16C C4 3.1222 no . 2_647
H16C C5 3.0892 no . 2_647
H16C C7 3.1063 no . 2_647
H16C C9 3.1027 no . 2_647
H16C C10 3.1186 no . 2_647
H16C C22 3.1361 no . 2_647
H16C H10 3.0855 no . 2_657
H17 C15 3.3721 no . 1_565
H17 C18 3.4875 no . 2_557
H17 C20 3.4077 no . 1_565
H17 C21 3.2314 no . 2_557
H17 H4 3.1698 no . 2_556
H17 H15 2.9790 no . 1_565
H17 H18 3.5636 no . 2_557
H17 H20 3.0550 no . 1_565
H17 H21 3.1253 no . 2_557
H18 C6 3.4195 no . 2_557
H18 C11 3.5677 no . 2_557
H18 C12 3.1318 no . 2_557
H18 C14 3.2143 no . 2_557
H18 H12 3.4162 no . 2_557
H18 H14 3.5389 no . 2_557
H18 H17 3.5636 no . 2_547
H18 H20 2.9890 no . 1_565
H20 C4 3.4846 no . 2_546
H20 C14 3.3629 no . 2_547
H20 C17 3.4031 no . 1_545
H20 C18 3.3744 no . 1_545
H20 H4 2.7615 no . 2_546
H20 H14 2.8409 no . 2_547
H20 H17 3.0550 no . 1_545
H20 H18 2.9890 no . 1_545
H20 H22 3.5310 no . 2_556
H21 C2 2.9708 no . 2_557
H21 C8 3.2055 no . 2_557
H21 C11 3.3226 no . 2_557
H21 C12 3.3432 no . 2_547
H21 C14 3.3316 no . 2_547
H21 H2 3.1297 no . 2_557
H21 H8 3.4800 no . 2_557
H21 H12 2.7430 no . 2_547
H21 H14 2.7273 no . 2_547
H21 H16B 3.3610 no . 2_557
H21 H17 3.1253 no . 2_547
H22 C1 3.3120 no . 2_546
H22 C15 3.1295 no . 2_546
H22 C17 3.4952 no . 2_546
H22 C18 3.4909 no . 2_546
H22 C20 3.1374 no . 2_546
H22 C21 3.3257 no . 2_546
H22 H9 3.5934 no . 1_545
H22 H15 3.5267 no . 2_546
H22 H16B 3.5560 no . 1_554
H22 H20 3.5310 no . 2_546
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C3 C6 -75.0(3) no . . . .
C1 As1 C3 C13 106.0(3) no . . . .
C3 As1 C1 C15 -52.3(3) no . . . .
C3 As1 C1 C17 125.2(3) no . . . .
C1 As1 C5 C7 -102.0(3) no . . . .
C1 As1 C5 C9 83.0(4) no . . . .
C5 As1 C1 C15 35.1(3) no . . . .
C5 As1 C1 C17 -147.4(2) no . . . .
C3 As1 C5 C7 -5.0(3) no . . . .
C3 As1 C5 C9 180.0(4) no . . . .
C5 As1 C3 C6 -176.1(3) no . . . .
C5 As1 C3 C13 4.8(3) no . . . .
C16 O19 C11 C2 -7.0(7) no . . . .
C16 O19 C11 C14 173.4(4) no . . . .
As1 C1 C15 C20 178.5(2) no . . . .
As1 C1 C17 C18 -178.8(2) no . . . .
C15 C1 C17 C18 -1.2(6) no . . . .
C17 C1 C15 C20 1.0(6) no . . . .
C8 C2 C11 O19 178.5(4) no . . . .
C8 C2 C11 C14 -1.9(6) no . . . .
C11 C2 C8 C6 1.0(6) no . . . .
As1 C3 C6 C8 175.8(2) no . . . .
As1 C3 C6 C12 -3.2(5) no . . . .
As1 C3 C13 C7 -3.7(4) no . . . .
C6 C3 C13 C7 177.4(3) no . . . .
C13 C3 C6 C8 -5.3(6) no . . . .
C13 C3 C6 C12 175.7(4) no . . . .
C9 C4 C22 C10 -0.5(8) no . . . .
C22 C4 C9 C5 -0.2(8) no . . . .
As1 C5 C7 C10 -175.2(3) no . . . .
As1 C5 C7 C13 4.4(5) no . . . .
As1 C5 C9 C4 174.9(3) no . . . .
C7 C5 C9 C4 0.3(7) no . . . .
C9 C5 C7 C10 0.2(6) no . . . .
C9 C5 C7 C13 179.8(4) no . . . .
C3 C6 C8 C2 -178.5(3) no . . . .
C3 C6 C12 C14 177.9(3) no . . . .
C8 C6 C12 C14 -1.2(6) no . . . .
C12 C6 C8 C2 0.5(6) no . . . .
C5 C7 C10 C22 -0.9(7) no . . . .
C5 C7 C13 C3 -0.5(6) no . . . .
C10 C7 C13 C3 179.1(4) no . . . .
C13 C7 C10 C22 179.5(4) no . . . .
C7 C10 C22 C4 1.1(8) no . . . .
O19 C11 C14 C12 -179.1(4) no . . . .
C2 C11 C14 C12 1.2(7) no . . . .
C6 C12 C14 C11 0.3(7) no . . . .
C1 C15 C20 C21 -0.6(7) no . . . .
C1 C17 C18 C21 1.0(7) no . . . .
C17 C18 C21 C20 -0.6(8) no . . . .
C15 C20 C21 C18 0.4(8) no . . . .
