# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a
_database_code_depnum_ccdc_archive 'CCDC 2005444'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-05-24 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C21 H17 As O'
_chemical_formula_moiety         'C21 H17 As O'
_chemical_formula_weight         360.29
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.064(15)
_cell_length_b                   6.135(7)
_cell_length_c                   12.744(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.742(12)
_cell_angle_gamma                90.0000
_cell_volume                     856.6(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2508
_cell_measurement_theta_min      3.22
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368.00
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.713

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            8757
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         3.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3799
_reflns_number_gt                3326
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0647
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3799
_refine_ls_number_parameters     208
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0262P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_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)

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

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_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_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 . . . .

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

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 2005446'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-05-24 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C21 H17 As O'
_chemical_formula_moiety         'C21 H17 As O'
_chemical_formula_weight         360.29
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.323(4)
_cell_length_b                   6.0864(14)
_cell_length_c                   18.537(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.156(14)
_cell_angle_gamma                90.0000
_cell_volume                     1690.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2953
_cell_measurement_theta_min      8.02
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736.00
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_T_max  0.801

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            16605
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         8.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3777
_reflns_number_gt                2493
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0842
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3777
_refine_ls_number_parameters     208
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0378P)²+0.6597P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.22356(2) 0.75293(4) 0.21896(2) 0.05153(13) Uani 1 4 d . . .
O23 O 0.04802(17) 0.9517(4) 0.43560(13) 0.0787(7) Uani 1 4 d . . .
C2 C 0.15613(17) 0.9196(4) 0.27772(16) 0.0514(6) Uani 1 4 d . . .
C3 C 0.12960(18) 1.1210(4) 0.24437(16) 0.0517(6) Uani 1 4 d . . .
C4 C 0.15986(18) 1.1631(5) 0.17748(16) 0.0527(7) Uani 1 4 d . . .
C5 C 0.21312(19) 1.0113(5) 0.15515(16) 0.0534(7) Uani 1 4 d . . .
C6 C 0.25156(19) 1.0182(5) 0.08931(16) 0.0572(7) Uani 1 4 d . . .
C7 C 0.34354(19) 0.7916(5) 0.27944(17) 0.0556(7) Uani 1 4 d . . .
C8 C 0.3045(2) 0.8521(6) 0.07343(18) 0.0695(8) Uani 1 4 d . . .
C9 C 0.3405(3) 0.8530(8) 0.0106(2) 0.0909(11) Uani 1 4 d . . .
C10 C 0.3240(3) 1.0280(8) -0.0369(2) 0.0857(11) Uani 1 4 d . . .
C11 C 0.2708(3) 1.1971(8) -0.0224(2) 0.0892(12) Uani 1 4 d . . .
C12 C 0.2353(3) 1.1958(6) 0.0396(2) 0.0736(9) Uani 1 4 d . . .
C13 C 0.13136(18) 0.8539(5) 0.34229(17) 0.0541(7) Uani 1 4 d . . .
C14 C 0.07843(19) 0.9961(5) 0.37329(17) 0.0592(7) Uani 1 4 d . . .
C15 C 0.0521(2) 1.1974(5) 0.3406(2) 0.0612(8) Uani 1 4 d . . .
C16 C 0.07687(19) 1.2593(5) 0.27769(19) 0.0576(7) Uani 1 4 d . . .
C17 C 0.0661(4) 0.7442(6) 0.4687(3) 0.0948(13) Uani 1 4 d . . .
C18 C 0.3691(2) 0.9772(6) 0.3219(2) 0.0720(9) Uani 1 4 d . . .
C19 C 0.4543(3) 0.9903(9) 0.3662(2) 0.0931(12) Uani 1 4 d . . .
C20 C 0.5133(3) 0.8178(12) 0.3664(3) 0.1066(16) Uani 1 4 d . . .
C21 C 0.4887(3) 0.6408(11) 0.3237(3) 0.1051(16) Uani 1 4 d . . .
C22 C 0.4044(2) 0.6224(7) 0.2805(2) 0.0772(10) Uani 1 4 d . . .
H4 H 0.14342 1.29062 0.15036 0.0632 Uiso 1 4 calc R . .
H8 H 0.31704 0.73427 0.1059 0.0834 Uiso 1 4 calc R . .
H9 H 0.37526 0.736 0.00077 0.1090 Uiso 1 4 calc R . .
H10 H 0.34873 1.03237 -0.07863 0.1028 Uiso 1 4 calc R . .
H11 H 0.25857 1.31429 -0.05516 0.1071 Uiso 1 4 calc R . .
H12 H 0.2003 1.31291 0.04891 0.0883 Uiso 1 4 calc R . .
H13 H 0.14956 0.71923 0.36408 0.0649 Uiso 1 4 calc R . .
H15 H 0.01691 1.2909 0.36216 0.0734 Uiso 1 4 calc R . .
H16 H 0.0587 1.39471 0.25652 0.0691 Uiso 1 4 calc R . .
H17A H 0.0409 0.73589 0.51183 0.1137 Uiso 1 4 calc R . .
H17B H 0.04034 0.63204 0.43434 0.1137 Uiso 1 4 calc R . .
H17C H 0.12955 0.7229 0.48251 0.1137 Uiso 1 4 calc R . .
H18 H 0.32925 1.09297 0.32086 0.0864 Uiso 1 4 calc R . .
H19 H 0.47145 1.11365 0.3953 0.1117 Uiso 1 4 calc R . .
H20 H 0.57023 0.82456 0.39626 0.1279 Uiso 1 4 calc R . .
H21 H 0.52966 0.52826 0.3233 0.1261 Uiso 1 4 calc R . .
H22 H 0.38827 0.49716 0.25209 0.0926 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

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 C2 1.938(3) yes . .
As1 C5 1.954(3) yes . .
As1 C7 1.956(3) yes . .
O23 C14 1.360(4) yes . .
O23 C17 1.406(5) yes . .
C2 C3 1.394(4) yes . .
C2 C13 1.389(4) yes . .
C3 C4 1.435(4) yes . .
C3 C16 1.397(4) yes . .
C4 C5 1.354(4) yes . .
C5 C6 1.463(5) yes . .
C6 C8 1.367(5) yes . .
C6 C12 1.408(5) yes . .
C7 C18 1.386(5) yes . .
C7 C22 1.387(5) yes . .
C8 C9 1.390(6) yes . .
C9 C10 1.371(6) yes . .
C10 C11 1.375(7) yes . .
C11 C12 1.370(6) yes . .
C13 C14 1.391(4) yes . .
C14 C15 1.389(4) yes . .
C15 C16 1.353(5) yes . .
C18 C19 1.390(5) yes . .
C19 C20 1.385(8) yes . .
C20 C21 1.343(9) yes . .
C21 C22 1.373(6) yes . .
C4 H4 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17A 0.960 no . .
C17 H17B 0.960 no . .
C17 H17C 0.960 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .

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
C2 As1 C5 86.19(13) yes . . .
C2 As1 C7 99.37(12) yes . . .
C5 As1 C7 101.39(12) yes . . .
C14 O23 C17 118.5(3) yes . . .
As1 C2 C3 110.6(2) yes . . .
As1 C2 C13 127.5(2) yes . . .
C3 C2 C13 121.9(3) yes . . .
C2 C3 C4 115.0(3) yes . . .
C2 C3 C16 118.4(3) yes . . .
C4 C3 C16 126.6(3) yes . . .
C3 C4 C5 117.8(3) yes . . .
As1 C5 C4 110.0(2) yes . . .
As1 C5 C6 122.1(2) yes . . .
C4 C5 C6 127.6(3) yes . . .
C5 C6 C8 121.3(3) yes . . .
C5 C6 C12 121.4(3) yes . . .
C8 C6 C12 117.2(3) yes . . .
As1 C7 C18 122.9(2) yes . . .
As1 C7 C22 117.9(2) yes . . .
C18 C7 C22 119.2(3) yes . . .
C6 C8 C9 122.4(4) yes . . .
C8 C9 C10 119.3(4) yes . . .
C9 C10 C11 119.5(4) yes . . .
C10 C11 C12 121.1(4) yes . . .
C6 C12 C11 120.4(4) yes . . .
C2 C13 C14 117.8(3) yes . . .
O23 C14 C13 124.1(3) yes . . .
O23 C14 C15 115.2(3) yes . . .
C13 C14 C15 120.7(3) yes . . .
C14 C15 C16 120.9(3) yes . . .
C3 C16 C15 120.4(3) yes . . .
C7 C18 C19 120.0(4) yes . . .
C18 C19 C20 119.3(4) yes . . .
C19 C20 C21 120.2(4) yes . . .
C20 C21 C22 121.5(5) yes . . .
C7 C22 C21 119.7(4) yes . . .
C3 C4 H4 121.072 no . . .
C5 C4 H4 121.083 no . . .
C6 C8 H8 118.795 no . . .
C9 C8 H8 118.798 no . . .
C8 C9 H9 120.345 no . . .
C10 C9 H9 120.344 no . . .
C9 C10 H10 120.255 no . . .
C11 C10 H10 120.262 no . . .
C10 C11 H11 119.456 no . . .
C12 C11 H11 119.462 no . . .
C6 C12 H12 119.772 no . . .
C11 C12 H12 119.785 no . . .
C2 C13 H13 121.126 no . . .
C14 C13 H13 121.110 no . . .
C14 C15 H15 119.563 no . . .
C16 C15 H15 119.569 no . . .
C3 C16 H16 119.796 no . . .
C15 C16 H16 119.781 no . . .
O23 C17 H17A 109.471 no . . .
O23 C17 H17B 109.473 no . . .
O23 C17 H17C 109.472 no . . .
H17A C17 H17B 109.468 no . . .
H17A C17 H17C 109.465 no . . .
H17B C17 H17C 109.478 no . . .
C7 C18 H18 119.991 no . . .
C19 C18 H18 119.997 no . . .
C18 C19 H19 120.324 no . . .
C20 C19 H19 120.336 no . . .
C19 C20 H20 119.882 no . . .
C21 C20 H20 119.878 no . . .
C20 C21 H21 119.265 no . . .
C22 C21 H21 119.268 no . . .
C7 C22 H22 120.169 no . . .
C21 C22 H22 120.159 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 As1 C5 C4 -5.61(16) no . . . .
C2 As1 C5 C6 -179.88(19) no . . . .
C5 As1 C2 C3 4.28(15) no . . . .
C5 As1 C2 C13 -178.8(2) no . . . .
C2 As1 C7 C18 -30.4(3) no . . . .
C2 As1 C7 C22 148.2(2) no . . . .
C7 As1 C2 C3 105.21(16) no . . . .
C7 As1 C2 C13 -77.9(2) no . . . .
C5 As1 C7 C18 57.5(3) no . . . .
C5 As1 C7 C22 -123.9(2) no . . . .
C7 As1 C5 C4 -104.42(18) no . . . .
C7 As1 C5 C6 81.3(2) no . . . .
C17 O23 C14 C13 -4.1(4) no . . . .
C17 O23 C14 C15 175.2(3) no . . . .
As1 C2 C3 C4 -2.2(3) no . . . .
As1 C2 C3 C16 177.34(15) no . . . .
As1 C2 C13 C14 -176.44(15) no . . . .
C3 C2 C13 C14 0.1(4) no . . . .
C13 C2 C3 C4 -179.3(2) no . . . .
C13 C2 C3 C16 0.3(4) no . . . .
C2 C3 C4 C5 -2.6(3) no . . . .
C2 C3 C16 C15 -0.4(4) no . . . .
C4 C3 C16 C15 179.1(2) no . . . .
C16 C3 C4 C5 177.9(2) no . . . .
C3 C4 C5 As1 5.9(3) no . . . .
C3 C4 C5 C6 179.8(2) no . . . .
As1 C5 C6 C8 -6.8(3) no . . . .
As1 C5 C6 C12 173.03(16) no . . . .
C4 C5 C6 C8 -180.0(2) no . . . .
C4 C5 C6 C12 -0.2(4) no . . . .
C5 C6 C8 C9 178.8(2) no . . . .
C5 C6 C12 C11 -178.9(2) no . . . .
C8 C6 C12 C11 0.9(4) no . . . .
C12 C6 C8 C9 -1.1(4) no . . . .
As1 C7 C18 C19 177.2(2) no . . . .
As1 C7 C22 C21 -178.4(2) no . . . .
C18 C7 C22 C21 0.2(5) no . . . .
C22 C7 C18 C19 -1.4(5) no . . . .
C6 C8 C9 C10 1.3(6) no . . . .
C8 C9 C10 C11 -1.4(6) no . . . .
C9 C10 C11 C12 1.4(6) no . . . .
C10 C11 C12 C6 -1.1(6) no . . . .
C2 C13 C14 O23 178.9(2) no . . . .
C2 C13 C14 C15 -0.4(4) no . . . .
O23 C14 C15 C16 -179.0(2) no . . . .
C13 C14 C15 C16 0.3(4) no . . . .
C14 C15 C16 C3 0.1(4) no . . . .
C7 C18 C19 C20 0.9(6) no . . . .
C18 C19 C20 C21 0.7(8) no . . . .
C19 C20 C21 C22 -1.9(9) no . . . .
C20 C21 C22 C7 1.4(8) 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 C8 3.255(4) no . .
O23 C16 3.580(4) no . .
C2 C15 2.746(5) no . .
C2 C18 3.212(4) no . .
C3 C14 2.774(5) no . .
C4 C12 3.025(5) no . .
C5 C18 3.493(4) no . .
C6 C10 2.794(5) no . .
C7 C20 2.762(5) no . .
C8 C11 2.728(6) no . .
C9 C12 2.757(6) no . .
C13 C16 2.793(4) no . .
C13 C17 2.814(6) no . .
C18 C21 2.743(7) no . .
C19 C22 2.758(6) no . .
O23 O23 3.113(4) no . 3_576
O23 C17 3.308(6) no . 3_576
C6 C17 3.598(5) no . 4_564
C13 C16 3.531(4) no . 2_545
C14 C16 3.573(4) no . 2_545
C16 C13 3.531(4) no . 2_555
C16 C14 3.573(4) no . 2_555
C17 O23 3.308(6) no . 3_576
C17 C6 3.598(5) no . 4_565
As1 H8 2.7787 no . .
As1 H13 3.1383 no . .
As1 H18 3.0308 no . .
As1 H22 2.9185 no . .
O23 H13 2.6549 no . .
O23 H15 2.4637 no . .
C2 H4 3.2429 no . .
C2 H16 3.2399 no . .
C2 H18 2.8100 no . .
C3 H13 3.2728 no . .
C3 H15 3.2259 no . .
C3 H18 3.0938 no . .
C4 H12 2.7416 no . .
C4 H16 2.7372 no . .
C4 H18 3.3284 no . .
C5 H8 2.6123 no . .
C5 H12 2.6691 no . .
C5 H18 3.2476 no . .
C6 H4 2.7504 no . .
C6 H9 3.2476 no . .
C6 H11 3.2483 no . .
C7 H8 3.1756 no . .
C7 H19 3.2440 no . .
C7 H21 3.2228 no . .
C8 H10 3.2265 no . .
C8 H12 3.2121 no . .
C9 H11 3.2090 no . .
C10 H8 3.2150 no . .
C10 H12 3.2253 no . .
C11 H9 3.2148 no . .
C12 H4 2.7836 no . .
C12 H8 3.2123 no . .
C12 H10 3.2275 no . .
C13 H15 3.2494 no . .
C13 H17B 2.7716 no . .
C13 H17C 2.7244 no . .
C13 H18 3.4608 no . .
C14 H16 3.2229 no . .
C14 H17A 3.1711 no . .
C14 H17B 2.6095 no . .
C14 H17C 2.6095 no . .
C15 H13 3.2584 no . .
C16 H4 2.7678 no . .
C17 H13 2.5418 no . .
C18 H20 3.2358 no . .
C18 H22 3.2339 no . .
C19 H21 3.2032 no . .
C20 H18 3.2359 no . .
C20 H22 3.2032 no . .
C21 H19 3.2036 no . .
C22 H8 3.3023 no . .
C22 H18 3.2330 no . .
C22 H20 3.2058 no . .
H4 H12 2.2371 no . .
H4 H16 2.6523 no . .
H8 H9 2.3078 no . .
H8 H22 3.0613 no . .
H9 H10 2.3094 no . .
H10 H11 2.3011 no . .
H11 H12 2.2900 no . .
H13 H17A 3.4934 no . .
H13 H17B 2.3867 no . .
H13 H17C 2.2798 no . .
H15 H16 2.2742 no . .
H18 H19 2.3241 no . .
H19 H20 2.3186 no . .
H20 H21 2.2614 no . .
H21 H22 2.2951 no . .
As1 H4 3.2225 no . 1_545
As1 H16 3.5157 no . 1_545
O23 H4 3.1838 no . 2_545
O23 H11 3.4977 no . 4_575
O23 H12 3.1377 no . 4_575
O23 H17A 2.6422 no . 3_576
C2 H11 3.5546 no . 4_575
C2 H15 3.3870 no . 2_545
C2 H16 3.5133 no . 1_545
C2 H16 3.2221 no . 2_545
C3 H15 3.3330 no . 2_545
C3 H16 3.1940 no . 2_545
C4 H15 3.4888 no . 2_545
C4 H17B 3.3264 no . 2_555
C5 H17C 3.4909 no . 4_564
C6 H17A 3.5947 no . 4_564
C6 H17C 2.8301 no . 4_564
C6 H20 3.2706 no . 2_655
C6 H21 3.4028 no . 2_655
C7 H10 3.2753 no . 4_565
C7 H21 3.3219 no . 2_655
C8 H17C 2.8873 no . 4_564
C8 H20 3.4367 no . 2_655
C8 H21 3.0363 no . 2_655
C9 H13 3.5744 no . 4_564
C9 H17C 3.1969 no . 4_564
C9 H19 3.3698 no . 2_645
C9 H20 3.4784 no . 2_655
C9 H21 3.4645 no . 2_655
C10 H13 3.2731 no . 4_564
C10 H17C 3.4343 no . 4_564
C10 H18 3.5166 no . 4_574
C10 H19 3.5543 no . 4_574
C10 H20 3.3018 no . 2_655
C11 H13 3.5572 no . 4_564
C11 H17C 3.3626 no . 4_564
C11 H18 3.4607 no . 4_574
C11 H20 3.0992 no . 2_655
C12 H17C 3.0850 no . 4_564
C12 H20 3.0682 no . 2_655
C13 H11 3.1515 no . 4_575
C13 H16 3.2912 no . 1_545
C13 H16 3.1067 no . 2_545
C14 H4 3.5615 no . 2_545
C14 H11 3.0279 no . 4_575
C14 H12 3.5883 no . 4_575
C14 H16 2.9080 no . 2_545
C14 H17A 3.4898 no . 3_576
C15 H11 3.3432 no . 4_575
C15 H13 3.4978 no . 1_565
C15 H16 2.8684 no . 2_545
C15 H17A 3.3647 no . 3_576
C15 H17B 3.1911 no . 1_565
C16 H13 3.3001 no . 1_565
C16 H16 3.0143 no . 2_545
C17 H4 3.5038 no . 2_545
C17 H12 3.5238 no . 4_575
C17 H15 3.3841 no . 1_545
C17 H17A 3.4069 no . 3_566
C17 H17B 3.5173 no . 3_566
C18 H9 3.5425 no . 4_565
C18 H10 3.5564 no . 4_575
C18 H11 3.3607 no . 4_575
C18 H21 3.3927 no . 2_655
C18 H22 3.4553 no . 1_565
C19 H9 3.5257 no . 2_655
C19 H9 3.2956 no . 4_565
C19 H10 3.5777 no . 4_575
C19 H21 3.5794 no . 2_655
C19 H22 3.5854 no . 2_655
C20 H8 3.5893 no . 2_655
C20 H22 3.1119 no . 2_655
C21 H10 3.2601 no . 4_565
C21 H19 3.5038 no . 1_545
C21 H21 3.5690 no . 2_655
C21 H22 3.3680 no . 2_655
C22 H10 3.0618 no . 4_565
C22 H18 3.5545 no . 1_545
C22 H21 3.4119 no . 2_655
H4 As1 3.2225 no . 1_565
H4 O23 3.1838 no . 2_555
H4 C14 3.5615 no . 2_555
H4 C17 3.5038 no . 2_555
H4 H17B 3.0762 no . 2_555
H8 C20 3.5893 no . 2_645
H8 H12 3.1776 no . 1_545
H8 H17C 3.2841 no . 4_564
H8 H19 3.3277 no . 2_645
H8 H20 3.0386 no . 2_645
H8 H21 3.0238 no . 2_655
H9 C18 3.5425 no . 4_564
H9 C19 3.5257 no . 2_645
H9 C19 3.2956 no . 4_564
H9 H11 3.1748 no . 1_545
H9 H19 2.8067 no . 2_645
H9 H19 3.4259 no . 4_564
H9 H20 3.1528 no . 2_645
H10 C7 3.2753 no . 4_564
H10 C18 3.5564 no . 4_574
H10 C19 3.5777 no . 4_574
H10 C21 3.2601 no . 4_564
H10 C22 3.0618 no . 4_564
H10 H13 3.3796 no . 4_564
H10 H18 2.9199 no . 4_574
H10 H19 2.9655 no . 4_574
H10 H22 3.3236 no . 4_564
H11 O23 3.4977 no . 4_574
H11 C2 3.5546 no . 4_574
H11 C13 3.1515 no . 4_574
H11 C14 3.0279 no . 4_574
H11 C15 3.3432 no . 4_574
H11 C18 3.3607 no . 4_574
H11 H9 3.1748 no . 1_565
H11 H13 3.4697 no . 4_574
H11 H17C 3.5933 no . 4_574
H11 H18 2.7967 no . 4_574
H11 H19 3.5969 no . 4_574
H11 H20 3.5082 no . 2_655
H12 O23 3.1377 no . 4_574
H12 C14 3.5883 no . 4_574
H12 C17 3.5238 no . 4_574
H12 H8 3.1776 no . 1_565
H12 H17C 3.5726 no . 4_564
H12 H17C 3.1797 no . 4_574
H12 H20 3.4491 no . 2_655
H13 C9 3.5744 no . 4_565
H13 C10 3.2731 no . 4_565
H13 C11 3.5572 no . 4_565
H13 C15 3.4978 no . 1_545
H13 C16 3.3001 no . 1_545
H13 H10 3.3796 no . 4_565
H13 H11 3.4697 no . 4_575
H13 H15 3.3013 no . 1_545
H13 H16 2.9404 no . 1_545
H15 C2 3.3870 no . 2_555
H15 C3 3.3330 no . 2_555
H15 C4 3.4888 no . 2_555
H15 C17 3.3841 no . 1_565
H15 H13 3.3013 no . 1_565
H15 H16 3.3050 no . 2_545
H15 H17A 2.6718 no . 3_576
H15 H17B 2.4552 no . 1_565
H16 As1 3.5157 no . 1_565
H16 C2 3.5133 no . 1_565
H16 C2 3.2221 no . 2_555
H16 C3 3.1940 no . 2_555
H16 C13 3.2912 no . 1_565
H16 C13 3.1067 no . 2_555
H16 C14 2.9080 no . 2_555
H16 C15 2.8684 no . 2_555
H16 C16 3.0143 no . 2_555
H16 H13 2.9404 no . 1_565
H16 H15 3.3050 no . 2_555
H16 H16 3.5174 no . 2_545
H16 H16 3.5174 no . 2_555
H17A O23 2.6422 no . 3_576
H17A C6 3.5947 no . 4_565
H17A C14 3.4898 no . 3_576
H17A C15 3.3647 no . 3_576
H17A C17 3.4069 no . 3_566
H17A H15 2.6718 no . 3_576
H17A H17A 3.1268 no . 3_566
H17A H17A 3.4450 no . 3_576
H17A H17B 2.8431 no . 3_566
H17B C4 3.3264 no . 2_545
H17B C15 3.1911 no . 1_545
H17B C17 3.5173 no . 3_566
H17B H4 3.0762 no . 2_545
H17B H15 2.4552 no . 1_545
H17B H17A 2.8431 no . 3_566
H17B H17B 3.3622 no . 3_566
H17C C5 3.4909 no . 4_565
H17C C6 2.8301 no . 4_565
H17C C8 2.8873 no . 4_565
H17C C9 3.1969 no . 4_565
H17C C10 3.4343 no . 4_565
H17C C11 3.3626 no . 4_565
H17C C12 3.0850 no . 4_565
H17C H8 3.2841 no . 4_565
H17C H11 3.5933 no . 4_575
H17C H12 3.5726 no . 4_565
H17C H12 3.1797 no . 4_575
H18 C10 3.5166 no . 4_575
H18 C11 3.4607 no . 4_575
H18 C22 3.5545 no . 1_565
H18 H10 2.9199 no . 4_575
H18 H11 2.7967 no . 4_575
H18 H22 2.9967 no . 1_565
H19 C9 3.3698 no . 2_655
H19 C10 3.5543 no . 4_575
H19 C21 3.5038 no . 1_565
H19 H8 3.3277 no . 2_655
H19 H9 2.8067 no . 2_655
H19 H9 3.4259 no . 4_565
H19 H10 2.9655 no . 4_575
H19 H11 3.5969 no . 4_575
H19 H21 3.0735 no . 1_565
H19 H22 3.5630 no . 1_565
H20 C6 3.2706 no . 2_645
H20 C8 3.4367 no . 2_645
H20 C9 3.4784 no . 2_645
H20 C10 3.3018 no . 2_645
H20 C11 3.0992 no . 2_645
H20 C12 3.0682 no . 2_645
H20 H8 3.0386 no . 2_655
H20 H9 3.1528 no . 2_655
H20 H11 3.5082 no . 2_645
H20 H12 3.4491 no . 2_645
H20 H22 3.1315 no . 2_655
H21 C6 3.4028 no . 2_645
H21 C7 3.3219 no . 2_645
H21 C8 3.0363 no . 2_645
H21 C9 3.4645 no . 2_645
H21 C18 3.3927 no . 2_645
H21 C19 3.5794 no . 2_645
H21 C21 3.5690 no . 2_645
H21 C22 3.4119 no . 2_645
H21 H8 3.0238 no . 2_645
H21 H19 3.0735 no . 1_545
H21 H22 3.5241 no . 2_655
H22 C18 3.4553 no . 1_545
H22 C19 3.5854 no . 2_645
H22 C20 3.1119 no . 2_645
H22 C21 3.3680 no . 2_645
H22 H10 3.3236 no . 4_565
H22 H18 2.9967 no . 1_545
H22 H19 3.5630 no . 1_545
H22 H20 3.1315 no . 2_645
H22 H21 3.5241 no . 2_645

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7a
_database_code_depnum_ccdc_archive 'CCDC 2005445'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Imoto'
;Kyoto Institute of Technology
Japan
;
_audit_update_record             
;
2020-05-24 deposited with the CCDC.	2020-09-03 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H20 As N'
_chemical_formula_moiety         'C22 H20 As N'
_chemical_formula_weight         373.33
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.302(3)
_cell_length_b                   6.1145(14)
_cell_length_c                   14.508(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.269(11)
_cell_angle_gamma                90.0000
_cell_volume                     881.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2370
_cell_measurement_theta_min      8.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384.00
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_T_max  0.908

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 13.653
_diffrn_reflns_number            9033
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         8.026
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3909
_reflns_number_gt                3300
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0551
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3909
_refine_ls_number_parameters     217
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0221P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.056(7)

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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 1.04408(3) 0.69351(8) 0.22689(2) 0.04537(12) Uani 1 2 d . . .
N24 N 0.4952(3) 0.3998(5) -0.1463(2) 0.0527(8) Uani 1 2 d . . .
C1 C 0.9925(4) 0.4396(6) 0.1428(2) 0.0402(8) Uani 1 2 d . . .
C2 C 0.8671(3) 0.4317(5) 0.0668(2) 0.0399(7) Uani 1 2 d . . .
C3 C 1.3169(3) 0.1877(11) 0.2769(2) 0.0532(8) Uani 1 2 d . . .
C4 C 0.6160(4) 0.4107(6) -0.0775(2) 0.0430(8) Uani 1 2 d . . .
C6 C 1.2069(4) 0.3275(6) 0.2446(3) 0.0441(8) Uani 1 2 d . . .
C7 C 1.2025(4) 0.5247(6) 0.2928(3) 0.0454(8) Uani 1 2 d . . .
C8 C 1.0921(4) 0.2895(6) 0.1624(3) 0.0442(8) Uani 1 2 d . . .
C9 C 0.6520(4) 0.5920(6) -0.0175(3) 0.0501(9) Uani 1 2 d . . .
C10 C 0.8312(4) 0.2506(6) 0.0059(3) 0.0485(10) Uani 1 2 d . . .
C11 C 0.7111(4) 0.2400(6) -0.0638(3) 0.0481(10) Uani 1 2 d . . .
C12 C 0.7731(4) 0.6004(6) 0.0519(3) 0.0502(9) Uani 1 2 d . . .
C13 C 1.4184(4) 0.2442(9) 0.3575(3) 0.0654(16) Uani 1 2 d . . .
C14 C 0.4626(4) 0.2125(16) -0.2099(3) 0.0705(12) Uani 1 2 d . . .
C15 C 1.3055(4) 0.5804(7) 0.3725(3) 0.0566(10) Uani 1 2 d . . .
C16 C 0.8701(4) 0.4540(7) 0.3262(3) 0.0513(9) Uani 1 2 d . . .
C17 C 1.4126(4) 0.4393(9) 0.4040(3) 0.0647(12) Uani 1 2 d . . .
C18 C 0.3989(5) 0.5767(8) -0.1607(3) 0.0658(11) Uani 1 2 d . . .
C19 C 0.9290(4) 0.8216(8) 0.3779(3) 0.0596(11) Uani 1 2 d . . .
C20 C 0.7990(5) 0.4359(9) 0.3945(3) 0.0672(12) Uani 1 2 d . . .
C21 C 0.8585(5) 0.7986(11) 0.4480(4) 0.0746(15) Uani 1 2 d . . .
C22 C 0.7939(5) 0.6073(11) 0.4549(4) 0.0734(16) Uani 1 2 d . . .
C23 C 0.9355(4) 0.6490(6) 0.3180(3) 0.0447(11) Uani 1 2 d . . .
H3 H 1.32206 0.05768 0.24484 0.0639 Uiso 1 2 calc R . .
H8 H 1.0876 0.16534 0.12471 0.0530 Uiso 1 2 calc R . .
H9 H 0.59302 0.70972 -0.02444 0.0601 Uiso 1 2 calc R . .
H10 H 0.89068 0.13361 0.01286 0.0582 Uiso 1 2 calc R . .
H11 H 0.6923 0.1171 -0.10285 0.0577 Uiso 1 2 calc R . .
H12 H 0.7927 0.72419 0.09026 0.0602 Uiso 1 2 calc R . .
H13 H 1.49061 0.14986 0.38011 0.0785 Uiso 1 2 calc R . .
H14A H 0.37504 0.23251 -0.25296 0.0846 Uiso 1 2 calc R . .
H14B H 0.52827 0.19925 -0.24582 0.0846 Uiso 1 2 calc R . .
H14C H 0.46291 0.08217 -0.17298 0.0846 Uiso 1 2 calc R . .
H15 H 1.30236 0.71159 0.40423 0.0679 Uiso 1 2 calc R . .
H16 H 0.87401 0.33685 0.28607 0.0616 Uiso 1 2 calc R . .
H17 H 1.48166 0.47614 0.45731 0.0777 Uiso 1 2 calc R . .
H18A H 0.32144 0.53933 -0.21148 0.0789 Uiso 1 2 calc R . .
H18B H 0.37207 0.60094 -0.10302 0.0789 Uiso 1 2 calc R . .
H18C H 0.43926 0.70735 -0.17732 0.0789 Uiso 1 2 calc R . .
H19 H 0.97132 0.95311 0.37176 0.0715 Uiso 1 2 calc R . .
H20 H 0.75413 0.30639 0.39969 0.0806 Uiso 1 2 calc R . .
H21 H 0.8559 0.91339 0.48955 0.0895 Uiso 1 2 calc R . .
H22 H 0.74612 0.59249 0.5007 0.0880 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

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 1.959(3) yes . .
As1 C7 1.955(3) yes . .
As1 C23 1.963(4) yes . .
N24 C4 1.377(4) yes . .
N24 C14 1.453(9) yes . .
N24 C18 1.445(6) yes . .
C1 C2 1.462(4) yes . .
C1 C8 1.350(5) yes . .
C2 C10 1.404(5) yes . .
C2 C12 1.391(5) yes . .
C3 C6 1.398(6) yes . .
C3 C13 1.391(5) yes . .
C4 C9 1.397(5) yes . .
C4 C11 1.409(5) yes . .
C6 C7 1.400(5) yes . .
C6 C8 1.460(4) yes . .
C7 C15 1.391(5) yes . .
C9 C12 1.383(5) yes . .
C10 C11 1.378(5) yes . .
C13 C17 1.380(7) yes . .
C15 C17 1.380(6) yes . .
C16 C20 1.383(7) yes . .
C16 C23 1.390(6) yes . .
C19 C21 1.405(8) yes . .
C19 C23 1.379(6) yes . .
C20 C22 1.376(8) yes . .
C21 C22 1.362(9) yes . .
C3 H3 0.930 no . .
C8 H8 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C14 H14A 0.960 no . .
C14 H14B 0.960 no . .
C14 H14C 0.960 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18A 0.960 no . .
C18 H18B 0.960 no . .
C18 H18C 0.960 no . .
C19 H19 0.930 no . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .

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 C7 86.60(14) yes . . .
C1 As1 C23 101.58(16) yes . . .
C7 As1 C23 98.50(16) yes . . .
C4 N24 C14 120.8(3) yes . . .
C4 N24 C18 121.6(3) yes . . .
C14 N24 C18 117.6(3) yes . . .
As1 C1 C2 122.5(2) yes . . .
As1 C1 C8 109.9(2) yes . . .
C2 C1 C8 127.5(3) yes . . .
C1 C2 C10 122.3(3) yes . . .
C1 C2 C12 122.2(3) yes . . .
C10 C2 C12 115.5(3) yes . . .
C6 C3 C13 119.6(5) yes . . .
N24 C4 C9 122.1(3) yes . . .
N24 C4 C11 121.9(3) yes . . .
C9 C4 C11 116.1(3) yes . . .
C3 C6 C7 119.3(3) yes . . .
C3 C6 C8 126.0(4) yes . . .
C7 C6 C8 114.7(3) yes . . .
As1 C7 C6 110.1(2) yes . . .
As1 C7 C15 129.3(3) yes . . .
C6 C7 C15 120.5(3) yes . . .
C1 C8 C6 118.1(3) yes . . .
C4 C9 C12 121.5(3) yes . . .
C2 C10 C11 122.4(3) yes . . .
C4 C11 C10 121.6(3) yes . . .
C2 C12 C9 122.9(3) yes . . .
C3 C13 C17 120.4(4) yes . . .
C7 C15 C17 119.4(4) yes . . .
C20 C16 C23 119.3(4) yes . . .
C13 C17 C15 120.8(4) yes . . .
C21 C19 C23 120.0(5) yes . . .
C16 C20 C22 120.8(5) yes . . .
C19 C21 C22 119.6(5) yes . . .
C20 C22 C21 120.4(6) yes . . .
As1 C23 C16 123.4(3) yes . . .
As1 C23 C19 116.7(3) yes . . .
C16 C23 C19 119.9(4) yes . . .
C6 C3 H3 120.198 no . . .
C13 C3 H3 120.204 no . . .
C1 C8 H8 120.928 no . . .
C6 C8 H8 120.934 no . . .
C4 C9 H9 119.233 no . . .
C12 C9 H9 119.229 no . . .
C2 C10 H10 118.810 no . . .
C11 C10 H10 118.812 no . . .
C4 C11 H11 119.185 no . . .
C10 C11 H11 119.178 no . . .
C2 C12 H12 118.551 no . . .
C9 C12 H12 118.551 no . . .
C3 C13 H13 119.811 no . . .
C17 C13 H13 119.815 no . . .
N24 C14 H14A 109.469 no . . .
N24 C14 H14B 109.466 no . . .
N24 C14 H14C 109.475 no . . .
H14A C14 H14B 109.472 no . . .
H14A C14 H14C 109.477 no . . .
H14B C14 H14C 109.468 no . . .
C7 C15 H15 120.293 no . . .
C17 C15 H15 120.291 no . . .
C20 C16 H16 120.355 no . . .
C23 C16 H16 120.366 no . . .
C13 C17 H17 119.597 no . . .
C15 C17 H17 119.596 no . . .
N24 C18 H18A 109.466 no . . .
N24 C18 H18B 109.472 no . . .
N24 C18 H18C 109.475 no . . .
H18A C18 H18B 109.474 no . . .
H18A C18 H18C 109.471 no . . .
H18B C18 H18C 109.469 no . . .
C21 C19 H19 120.014 no . . .
C23 C19 H19 120.004 no . . .
C16 C20 H20 119.609 no . . .
C22 C20 H20 119.611 no . . .
C19 C21 H21 120.174 no . . .
C22 C21 H21 120.184 no . . .
C20 C22 H22 119.793 no . . .
C21 C22 H22 119.783 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 As1 C7 C6 5.4(2) no . . . .
C1 As1 C7 C15 -178.1(3) no . . . .
C7 As1 C1 C2 177.4(3) no . . . .
C7 As1 C1 C8 -6.6(2) no . . . .
C1 As1 C23 C16 13.4(3) no . . . .
C1 As1 C23 C19 -168.5(2) no . . . .
C23 As1 C1 C2 79.4(3) no . . . .
C23 As1 C1 C8 -104.5(2) no . . . .
C7 As1 C23 C16 -74.9(2) no . . . .
C7 As1 C23 C19 103.2(2) no . . . .
C23 As1 C7 C6 106.6(2) no . . . .
C23 As1 C7 C15 -76.9(3) no . . . .
C14 N24 C4 C9 177.8(4) no . . . .
C14 N24 C4 C11 -1.8(6) no . . . .
C18 N24 C4 C9 0.4(6) no . . . .
C18 N24 C4 C11 -179.2(3) no . . . .
As1 C1 C2 C10 179.2(2) no . . . .
As1 C1 C2 C12 -2.9(5) no . . . .
As1 C1 C8 C6 6.5(4) no . . . .
C2 C1 C8 C6 -177.8(3) no . . . .
C8 C1 C2 C10 3.9(6) no . . . .
C8 C1 C2 C12 -178.2(3) no . . . .
C1 C2 C10 C11 177.9(3) no . . . .
C1 C2 C12 C9 -177.7(3) no . . . .
C10 C2 C12 C9 0.4(6) no . . . .
C12 C2 C10 C11 -0.1(5) no . . . .
C6 C3 C13 C17 -1.5(7) no . . . .
C13 C3 C6 C7 1.3(6) no . . . .
C13 C3 C6 C8 -179.0(4) no . . . .
N24 C4 C9 C12 179.5(3) no . . . .
N24 C4 C11 C10 -179.2(3) no . . . .
C9 C4 C11 C10 1.2(6) no . . . .
C11 C4 C9 C12 -0.9(6) no . . . .
C3 C6 C7 As1 176.4(3) no . . . .
C3 C6 C7 C15 -0.5(6) no . . . .
C3 C6 C8 C1 178.2(4) no . . . .
C7 C6 C8 C1 -2.2(5) no . . . .
C8 C6 C7 As1 -3.4(4) no . . . .
C8 C6 C7 C15 179.8(3) no . . . .
As1 C7 C15 C17 -176.3(3) no . . . .
C6 C7 C15 C17 -0.2(6) no . . . .
C4 C9 C12 C2 0.2(6) no . . . .
C2 C10 C11 C4 -0.7(6) no . . . .
C3 C13 C17 C15 0.8(7) no . . . .
C7 C15 C17 C13 -0.0(7) no . . . .
C20 C16 C23 As1 178.1(3) no . . . .
C20 C16 C23 C19 0.0(5) no . . . .
C23 C16 C20 C22 -0.8(6) no . . . .
C21 C19 C23 As1 -177.0(3) no . . . .
C21 C19 C23 C16 1.2(5) no . . . .
C23 C19 C21 C22 -1.7(6) no . . . .
C16 C20 C22 C21 0.3(7) no . . . .
C19 C21 C22 C20 0.9(7) 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 3.291(4) no . .
C1 C16 3.232(6) no . .
C2 C4 2.869(4) no . .
C3 C15 2.790(8) no . .
C6 C17 2.780(5) no . .
C7 C13 2.770(6) no . .
C8 C10 3.037(5) no . .
C9 C10 2.748(5) no . .
C9 C18 2.876(5) no . .
C11 C12 2.742(5) no . .
C11 C14 2.866(5) no . .
C16 C21 2.774(8) no . .
C19 C20 2.754(7) no . .
C22 C23 2.768(7) no . .
N24 C3 3.518(6) no . 2_755
C3 N24 3.518(6) no . 2_745
C3 C4 3.575(6) no . 2_745
C4 C3 3.575(6) no . 2_755
As1 H12 2.8226 no . .
As1 H15 3.1790 no . .
As1 H16 3.0586 no . .
As1 H19 2.8860 no . .
N24 H9 2.6066 no . .
N24 H11 2.6143 no . .
C1 H10 2.6671 no . .
C1 H12 2.6493 no . .
C1 H16 2.7466 no . .
C2 H8 2.7415 no . .
C2 H9 3.2623 no . .
C2 H11 3.2657 no . .
C2 H16 3.2165 no . .
C3 H8 2.7798 no . .
C3 H17 3.2405 no . .
C4 H10 3.2623 no . .
C4 H12 3.2519 no . .
C4 H14A 3.2409 no . .
C4 H14B 2.7005 no . .
C4 H14C 2.7005 no . .
C4 H18A 3.2403 no . .
C4 H18B 2.7045 no . .
C4 H18C 2.7044 no . .
C6 H13 3.2497 no . .
C6 H15 3.2631 no . .
C7 H3 3.2567 no . .
C7 H8 3.2640 no . .
C7 H16 3.5503 no . .
C7 H17 3.2315 no . .
C8 H3 2.7498 no . .
C8 H10 2.7478 no . .
C8 H16 3.2357 no . .
C9 H11 3.2260 no . .
C9 H18B 2.8233 no . .
C9 H18C 2.8281 no . .
C10 H8 2.7967 no . .
C10 H12 3.2087 no . .
C11 H9 3.2282 no . .
C11 H14B 2.8216 no . .
C11 H14C 2.8005 no . .
C12 H10 3.2083 no . .
C13 H15 3.2380 no . .
C14 H11 2.5333 no . .
C14 H18A 2.4678 no . .
C14 H18B 3.1107 no . .
C14 H18C 3.0814 no . .
C15 H13 3.2351 no . .
C16 H19 3.2370 no . .
C16 H22 3.2348 no . .
C17 H3 3.2425 no . .
C18 H9 2.5471 no . .
C18 H14A 2.4711 no . .
C18 H14B 3.0810 no . .
C18 H14C 3.1099 no . .
C19 H16 3.2375 no . .
C19 H22 3.2337 no . .
C20 H21 3.2161 no . .
C21 H20 3.2107 no . .
C22 H16 3.2371 no . .
C22 H19 3.2289 no . .
C23 H12 3.2764 no . .
C23 H20 3.2327 no . .
C23 H21 3.2484 no . .
H3 H8 2.6623 no . .
H3 H13 2.3215 no . .
H8 H10 2.2478 no . .
H9 H12 2.2816 no . .
H9 H18A 3.5040 no . .
H9 H18B 2.3572 no . .
H9 H18C 2.3619 no . .
H10 H11 2.2799 no . .
H11 H14A 3.4891 no . .
H11 H14B 2.3588 no . .
H11 H14C 2.3236 no . .
H13 H17 2.3016 no . .
H14A H18A 2.0885 no . .
H14A H18B 3.1374 no . .
H14A H18C 3.1128 no . .
H14B H18A 3.1099 no . .
H14B H18C 3.4584 no . .
H14C H18A 3.1338 no . .
H14C H18B 3.5310 no . .
H15 H17 2.3083 no . .
H16 H20 2.3129 no . .
H19 H21 2.3374 no . .
H20 H22 2.2975 no . .
H21 H22 2.2916 no . .
As1 H3 3.5825 no . 1_565
As1 H8 3.3275 no . 1_565
N24 H3 2.8177 no . 2_755
N24 H9 3.0817 no . 2_645
N24 H12 3.4466 no . 2_645
C1 H10 3.0635 no . 2_755
C2 H8 3.2647 no . 2_755
C2 H10 3.2565 no . 2_755
C2 H18B 3.3347 no . 2_645
C3 H14B 3.4711 no . 2_745
C3 H14B 3.5936 no . 2_755
C3 H15 3.4716 no . 1_545
C3 H18C 3.2140 no . 2_745
C3 H22 3.5026 no . 2_746
C4 H3 2.8156 no . 2_755
C4 H9 3.1638 no . 2_645
C4 H18B 3.2078 no . 2_645
C6 H11 3.0925 no . 2_755
C6 H14B 3.5470 no . 2_755
C7 H11 3.2652 no . 2_755
C7 H14B 3.2084 no . 2_755
C7 H21 3.4348 no . 2_746
C8 H10 3.3413 no . 2_755
C8 H11 3.2719 no . 2_755
C9 H3 3.3849 no . 2_755
C9 H8 3.4665 no . 2_755
C9 H11 3.5052 no . 1_565
C9 H14C 3.2810 no . 2_655
C9 H18B 3.5160 no . 2_645
C10 H8 3.3992 no . 2_755
C10 H12 3.5033 no . 1_545
C10 H18B 2.9604 no . 2_645
C11 H3 3.2116 no . 2_755
C11 H8 3.5792 no . 2_755
C11 H9 3.5616 no . 1_545
C11 H18B 2.8998 no . 2_645
C12 H8 3.2733 no . 2_755
C12 H10 3.5747 no . 1_565
C12 H14C 3.3562 no . 2_655
C12 H18B 3.5635 no . 2_645
C12 H18B 3.5695 no . 2_655
C13 H14B 3.3376 no . 2_755
C13 H15 3.5943 no . 1_545
C13 H17 3.0834 no . 2_846
C13 H18C 3.3247 no . 2_745
C13 H20 3.3715 no . 1_655
C13 H22 3.1307 no . 2_746
C14 H3 3.1977 no . 2_755
C14 H9 3.5936 no . 2_645
C14 H12 3.5127 no . 2_645
C14 H18C 3.1437 no . 1_545
C15 H3 3.4845 no . 1_565
C15 H14B 2.9144 no . 2_755
C15 H21 3.0934 no . 2_746
C16 H14A 2.9987 no . 2_655
C16 H18A 3.3702 no . 2_645
C16 H19 3.2466 no . 1_545
C16 H21 3.3474 no . 2_746
C17 H13 3.2887 no . 2_856
C17 H14B 2.9838 no . 2_755
C17 H17 3.4784 no . 2_846
C17 H21 3.5084 no . 2_746
C17 H22 3.4803 no . 1_655
C17 H22 3.2047 no . 2_746
C18 H3 3.4077 no . 2_755
C18 H9 3.4846 no . 2_645
C18 H12 3.2636 no . 2_645
C18 H14C 3.1750 no . 1_565
C18 H16 3.3240 no . 2_655
C19 H14A 3.2252 no . 2_655
C19 H16 3.4093 no . 1_565
C19 H18A 3.3130 no . 2_655
C19 H20 3.5262 no . 1_565
C19 H21 3.5489 no . 2_746
C20 H13 3.5842 no . 1_455
C20 H14A 2.9633 no . 2_655
C20 H18A 3.5686 no . 2_645
C20 H19 3.5048 no . 1_545
C20 H19 3.5893 no . 2_746
C20 H21 3.4680 no . 1_545
C20 H21 3.5126 no . 2_746
C21 H14A 3.2209 no . 2_655
C21 H19 3.4582 no . 2_746
C21 H20 3.3001 no . 1_565
C22 H14A 3.0843 no . 2_655
C22 H15 3.4763 no . 2_746
C22 H17 3.3246 no . 1_455
C22 H19 3.1400 no . 2_746
C23 H14A 3.1298 no . 2_655
C23 H18A 3.5967 no . 2_655
C23 H21 3.3657 no . 2_746
H3 As1 3.5825 no . 1_545
H3 N24 2.8177 no . 2_745
H3 C4 2.8156 no . 2_745
H3 C9 3.3849 no . 2_745
H3 C11 3.2116 no . 2_745
H3 C14 3.1977 no . 2_745
H3 C15 3.4845 no . 1_545
H3 C18 3.4077 no . 2_745
H3 H11 3.3708 no . 2_745
H3 H14B 2.6775 no . 2_745
H3 H15 3.1803 no . 1_545
H3 H18C 3.0186 no . 2_745
H8 As1 3.3275 no . 1_545
H8 C2 3.2647 no . 2_745
H8 C9 3.4665 no . 2_745
H8 C10 3.3992 no . 2_745
H8 C11 3.5792 no . 2_745
H8 C12 3.2733 no . 2_745
H8 H10 3.5309 no . 2_755
H9 N24 3.0817 no . 2_655
H9 C4 3.1638 no . 2_655
H9 C11 3.5616 no . 1_565
H9 C14 3.5936 no . 2_655
H9 C18 3.4846 no . 2_655
H9 H11 3.0262 no . 1_565
H9 H14C 3.1790 no . 1_565
H9 H14C 3.1644 no . 2_655
H9 H18B 2.9868 no . 2_655
H10 C1 3.0635 no . 2_745
H10 C2 3.2565 no . 2_745
H10 C8 3.3413 no . 2_745
H10 C12 3.5747 no . 1_545
H10 H8 3.5309 no . 2_745
H10 H12 3.0239 no . 1_545
H10 H18B 3.3080 no . 2_645
H11 C6 3.0925 no . 2_745
H11 C7 3.2652 no . 2_745
H11 C8 3.2719 no . 2_745
H11 C9 3.5052 no . 1_545
H11 H3 3.3708 no . 2_755
H11 H9 3.0262 no . 1_545
H11 H18B 3.2271 no . 2_645
H11 H18C 3.5716 no . 1_545
H12 N24 3.4466 no . 2_655
H12 C10 3.5033 no . 1_565
H12 C14 3.5127 no . 2_655
H12 C18 3.2636 no . 2_655
H12 H10 3.0239 no . 1_565
H12 H14A 3.2725 no . 2_655
H12 H14C 3.2853 no . 2_655
H12 H18A 3.0460 no . 2_655
H12 H18B 2.8962 no . 2_655
H13 C17 3.2887 no . 2_846
H13 C20 3.5842 no . 1_655
H13 H14B 3.3505 no . 2_745
H13 H15 3.3797 no . 1_545
H13 H15 3.3115 no . 2_846
H13 H17 2.5335 no . 2_846
H13 H18A 3.5618 no . 2_745
H13 H18C 3.2282 no . 2_745
H13 H20 2.8214 no . 1_655
H13 H22 3.3589 no . 2_746
H14A C16 2.9987 no . 2_645
H14A C19 3.2252 no . 2_645
H14A C20 2.9633 no . 2_645
H14A C21 3.2209 no . 2_645
H14A C22 3.0843 no . 2_645
H14A C23 3.1298 no . 2_645
H14A H12 3.2725 no . 2_645
H14A H16 3.4666 no . 2_645
H14A H18C 3.4016 no . 1_545
H14A H20 3.4058 no . 2_645
H14A H22 3.5842 no . 2_645
H14B C3 3.5936 no . 2_745
H14B C3 3.4711 no . 2_755
H14B C6 3.5470 no . 2_745
H14B C7 3.2084 no . 2_745
H14B C13 3.3376 no . 2_745
H14B C15 2.9144 no . 2_745
H14B C17 2.9838 no . 2_745
H14B H3 2.6775 no . 2_755
H14B H13 3.3505 no . 2_755
H14B H15 3.2318 no . 2_745
H14B H17 3.3348 no . 2_745
H14B H18C 3.3697 no . 1_545
H14C C9 3.2810 no . 2_645
H14C C12 3.3562 no . 2_645
H14C C18 3.1750 no . 1_545
H14C H9 3.1790 no . 1_545
H14C H9 3.1644 no . 2_645
H14C H12 3.2853 no . 2_645
H14C H18B 3.3263 no . 1_545
H14C H18C 2.3039 no . 1_545
H15 C3 3.4716 no . 1_565
H15 C13 3.5943 no . 1_565
H15 C22 3.4763 no . 2_756
H15 H3 3.1803 no . 1_565
H15 H13 3.3797 no . 1_565
H15 H13 3.3115 no . 2_856
H15 H14B 3.2318 no . 2_755
H15 H17 3.0411 no . 2_856
H15 H20 3.1048 no . 2_756
H15 H21 3.1114 no . 2_746
H15 H22 2.8176 no . 2_756
H16 C18 3.3240 no . 2_645
H16 C19 3.4093 no . 1_545
H16 H14A 3.4666 no . 2_655
H16 H18A 2.7179 no . 2_645
H16 H18B 3.4662 no . 2_645
H16 H18C 3.2939 no . 2_645
H16 H19 2.7202 no . 1_545
H17 C13 3.0834 no . 2_856
H17 C17 3.4784 no . 2_856
H17 C22 3.3246 no . 1_655
H17 H13 2.5335 no . 2_856
H17 H14B 3.3348 no . 2_755
H17 H15 3.0411 no . 2_846
H17 H17 3.2829 no . 2_846
H17 H17 3.2829 no . 2_856
H17 H20 3.3002 no . 1_655
H17 H22 2.7243 no . 1_655
H17 H22 3.4833 no . 2_746
H18A C16 3.3702 no . 2_655
H18A C19 3.3130 no . 2_645
H18A C20 3.5686 no . 2_655
H18A C23 3.5967 no . 2_645
H18A H12 3.0460 no . 2_645
H18A H13 3.5618 no . 2_755
H18A H16 2.7179 no . 2_655
H18A H19 3.3298 no . 2_645
H18A H20 3.0999 no . 2_655
H18B C2 3.3347 no . 2_655
H18B C4 3.2078 no . 2_655
H18B C9 3.5160 no . 2_655
H18B C10 2.9604 no . 2_655
H18B C11 2.8998 no . 2_655
H18B C12 3.5695 no . 2_645
H18B C12 3.5635 no . 2_655
H18B H9 2.9868 no . 2_645
H18B H10 3.3080 no . 2_655
H18B H11 3.2271 no . 2_655
H18B H12 2.8962 no . 2_645
H18B H14C 3.3263 no . 1_565
H18B H16 3.4662 no . 2_655
H18C C3 3.2140 no . 2_755
H18C C13 3.3247 no . 2_755
H18C C14 3.1437 no . 1_565
H18C H3 3.0186 no . 2_755
H18C H11 3.5716 no . 1_565
H18C H13 3.2282 no . 2_755
H18C H14A 3.4016 no . 1_565
H18C H14B 3.3697 no . 1_565
H18C H14C 2.3039 no . 1_565
H18C H16 3.2939 no . 2_655
H18C H20 3.3703 no . 2_655
H19 C16 3.2466 no . 1_565
H19 C20 3.5048 no . 1_565
H19 C20 3.5893 no . 2_756
H19 C21 3.4582 no . 2_756
H19 C22 3.1400 no . 2_756
H19 H16 2.7202 no . 1_565
H19 H18A 3.3298 no . 2_655
H19 H20 3.2116 no . 1_565
H19 H22 3.1284 no . 2_756
H20 C13 3.3715 no . 1_455
H20 C19 3.5262 no . 1_545
H20 C21 3.3001 no . 1_545
H20 H13 2.8214 no . 1_455
H20 H14A 3.4058 no . 2_655
H20 H15 3.1048 no . 2_746
H20 H17 3.3002 no . 1_455
H20 H18A 3.0999 no . 2_645
H20 H18C 3.3703 no . 2_645
H20 H19 3.2116 no . 1_545
H20 H21 2.8024 no . 1_545
H21 C7 3.4348 no . 2_756
H21 C15 3.0934 no . 2_756
H21 C16 3.3474 no . 2_756
H21 C17 3.5084 no . 2_756
H21 C19 3.5489 no . 2_756
H21 C20 3.4680 no . 1_565
H21 C20 3.5126 no . 2_756
H21 C23 3.3657 no . 2_756
H21 H15 3.1114 no . 2_756
H21 H20 2.8024 no . 1_565
H22 C3 3.5026 no . 2_756
H22 C13 3.1307 no . 2_756
H22 C17 3.4803 no . 1_455
H22 C17 3.2047 no . 2_756
H22 H13 3.3589 no . 2_756
H22 H14A 3.5842 no . 2_655
H22 H15 2.8176 no . 2_746
H22 H17 2.7243 no . 1_455
H22 H17 3.4833 no . 2_756
H22 H19 3.1284 no . 2_746

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



