# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1449110'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C22 H15 As Br2'
_chemical_formula_moiety         'C22 H15 As Br2'
_chemical_formula_weight         514.09
_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                   14.854(9)
_cell_length_b                   5.972(3)
_cell_length_c                   21.848(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.216(7)
_cell_angle_gamma                90.0000
_cell_volume                     1918(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3304
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.00
_exptl_absorpt_coefficient_mu    5.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.788

#==============================================================================
# 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            20652
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         3.052
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_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       -28
_diffrn_reflns_limit_l_max       28
_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             8824
_reflns_number_gt                4923
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0716
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8824
_refine_ls_number_parameters     451
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0076P)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         0.39
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1377 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.060(14)

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)
;
Br Br -0.2901 2.4595
;
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
Br1 Br 0.45710(9) 0.4804(3) -0.05607(6) 0.0909(5) Uani 1 2 d . . .
Br2 Br -0.38752(9) 0.6521(2) 0.21747(6) 0.0774(4) Uani 1 2 d . . .
Br3 Br 0.08003(9) 0.8787(3) 0.49520(7) 0.0988(6) Uani 1 2 d . . .
Br4 Br 0.98932(9) 1.1706(3) 0.30956(8) 0.1015(5) Uani 1 2 d . . .
As1 As 0.05741(7) 0.55966(18) 0.10783(5) 0.0450(3) Uani 1 2 d . . .
As2 As 0.51920(7) 1.04076(17) 0.37898(5) 0.0470(3) Uani 1 2 d . . .
C1 C 0.1115(7) 0.3242(17) 0.0632(4) 0.043(3) Uani 1 2 d . . .
C2 C 0.0510(7) 0.1534(19) 0.0524(4) 0.051(3) Uani 1 2 d . . .
C3 C -0.0325(7) 0.1701(18) 0.0788(4) 0.054(3) Uani 1 2 d . . .
C4 C -0.0453(7) 0.3575(17) 0.1111(5) 0.047(3) Uani 1 2 d . . .
C5 C 0.1975(8) 0.3544(18) 0.0393(5) 0.047(3) Uani 1 2 d . . .
C6 C 0.2479(7) 0.547(2) 0.0486(5) 0.066(3) Uani 1 2 d . . .
C7 C 0.3269(7) 0.581(2) 0.0226(5) 0.077(4) Uani 1 2 d . . .
C8 C 0.3551(8) 0.424(2) -0.0143(5) 0.059(3) Uani 1 2 d . . .
C9 C 0.3071(9) 0.227(2) -0.0241(5) 0.074(4) Uani 1 2 d . . .
C10 C 0.2303(8) 0.190(2) 0.0026(5) 0.065(3) Uani 1 2 d . . .
C11 C -0.1252(7) 0.4194(18) 0.1402(5) 0.045(3) Uani 1 2 d . . .
C12 C -0.2018(8) 0.2778(18) 0.1368(5) 0.058(3) Uani 1 2 d . . .
C13 C -0.2786(8) 0.347(2) 0.1603(5) 0.064(3) Uani 1 2 d . . .
C14 C -0.2802(7) 0.554(2) 0.1876(4) 0.054(3) Uani 1 2 d . . .
C15 C -0.2074(8) 0.694(2) 0.1927(5) 0.061(3) Uani 1 2 d . . .
C16 C -0.1303(7) 0.624(2) 0.1681(5) 0.059(3) Uani 1 2 d . . .
C17 C 0.1229(6) 0.5172(18) 0.1906(4) 0.045(3) Uani 1 2 d . . .
C18 C 0.1206(7) 0.6844(19) 0.2339(5) 0.061(3) Uani 1 2 d . . .
C19 C 0.1646(8) 0.666(2) 0.2936(6) 0.075(4) Uani 1 2 d . . .
C20 C 0.2126(8) 0.471(2) 0.3107(5) 0.067(4) Uani 1 2 d . . .
C21 C 0.2176(8) 0.302(2) 0.2686(6) 0.069(4) Uani 1 2 d . . .
C22 C 0.1717(7) 0.3248(18) 0.2089(5) 0.050(3) Uani 1 2 d . . .
C23 C 0.4623(7) 0.8019(18) 0.4195(4) 0.046(3) Uani 1 2 d . . .
C24 C 0.5230(7) 0.6382(19) 0.4346(4) 0.053(3) Uani 1 2 d . . .
C25 C 0.6114(7) 0.6572(18) 0.4154(4) 0.053(3) Uani 1 2 d . . .
C26 C 0.6268(7) 0.8474(17) 0.3830(4) 0.047(3) Uani 1 2 d . . .
C27 C 0.3702(8) 0.8172(19) 0.4370(5) 0.050(3) Uani 1 2 d . . .
C28 C 0.3163(7) 1.0024(19) 0.4215(5) 0.052(3) Uani 1 2 d . . .
C29 C 0.2293(7) 1.024(2) 0.4381(5) 0.058(3) Uani 1 2 d . . .
C30 C 0.1979(7) 0.849(2) 0.4716(5) 0.061(3) Uani 1 2 d . . .
C31 C 0.2477(8) 0.660(2) 0.4851(5) 0.064(3) Uani 1 2 d . . .
C32 C 0.3327(8) 0.645(2) 0.4683(4) 0.054(3) Uani 1 2 d . . .
C33 C 0.7130(7) 0.9212(19) 0.3621(5) 0.049(3) Uani 1 2 d . . .
C34 C 0.7906(8) 0.789(2) 0.3736(5) 0.066(3) Uani 1 2 d . . .
C35 C 0.8728(8) 0.859(2) 0.3579(6) 0.070(4) Uani 1 2 d . . .
C36 C 0.8772(8) 1.063(2) 0.3303(5) 0.061(3) Uani 1 2 d . . .
C37 C 0.8020(8) 1.199(2) 0.3184(5) 0.062(3) Uani 1 2 d . . .
C38 C 0.7200(8) 1.128(2) 0.3357(5) 0.059(3) Uani 1 2 d . . .
C39 C 0.4607(6) 1.0002(16) 0.2937(5) 0.043(3) Uani 1 2 d . . .
C40 C 0.4651(7) 1.178(2) 0.2533(6) 0.069(4) Uani 1 2 d . . .
C41 C 0.4237(8) 1.165(2) 0.1920(6) 0.076(4) Uani 1 2 d . . .
C42 C 0.3739(8) 0.979(2) 0.1728(6) 0.073(4) Uani 1 2 d . . .
C43 C 0.3674(8) 0.801(2) 0.2116(6) 0.064(3) Uani 1 2 d . . .
C44 C 0.4112(7) 0.8163(18) 0.2716(5) 0.052(3) Uani 1 2 d . . .
H2 H 0.06287 0.03015 0.02878 0.0614 Uiso 1 2 calc R . .
H3 H -0.07571 0.05634 0.07389 0.0644 Uiso 1 2 calc R . .
H6 H 0.22853 0.65875 0.07334 0.0794 Uiso 1 2 calc R . .
H7 H 0.36001 0.71277 0.03064 0.0920 Uiso 1 2 calc R . .
H9 H 0.32702 0.11765 -0.04924 0.0890 Uiso 1 2 calc R . .
H10 H 0.19975 0.05398 -0.00379 0.0777 Uiso 1 2 calc R . .
H12 H -0.20056 0.13721 0.11867 0.0695 Uiso 1 2 calc R . .
H13 H -0.32915 0.25429 0.15774 0.0771 Uiso 1 2 calc R . .
H15 H -0.20889 0.83236 0.2121 0.0728 Uiso 1 2 calc R . .
H16 H -0.08059 0.71979 0.17064 0.0711 Uiso 1 2 calc R . .
H18 H 0.08825 0.81455 0.22237 0.0729 Uiso 1 2 calc R . .
H19 H 0.16222 0.78096 0.32192 0.0900 Uiso 1 2 calc R . .
H20 H 0.2417 0.45417 0.35103 0.0804 Uiso 1 2 calc R . .
H21 H 0.25139 0.17371 0.2799 0.0826 Uiso 1 2 calc R . .
H22 H 0.17362 0.2088 0.18072 0.0606 Uiso 1 2 calc R . .
H24 H 0.50831 0.51447 0.45706 0.0632 Uiso 1 2 calc R . .
H25 H 0.65555 0.54699 0.42431 0.0632 Uiso 1 2 calc R . .
H28 H 0.33871 1.11713 0.39916 0.0630 Uiso 1 2 calc R . .
H29 H 0.19381 1.15059 0.42739 0.0698 Uiso 1 2 calc R . .
H31 H 0.22428 0.54128 0.50561 0.0771 Uiso 1 2 calc R . .
H32 H 0.36672 0.51609 0.47807 0.0654 Uiso 1 2 calc R . .
H34 H 0.78702 0.65033 0.39222 0.0793 Uiso 1 2 calc R . .
H35 H 0.92418 0.76946 0.36606 0.0840 Uiso 1 2 calc R . .
H37 H 0.80579 1.33642 0.29899 0.0748 Uiso 1 2 calc R . .
H38 H 0.66949 1.22184 0.32928 0.0710 Uiso 1 2 calc R . .
H40 H 0.4961 1.30743 0.26734 0.0829 Uiso 1 2 calc R . .
H41 H 0.42991 1.28101 0.16452 0.0908 Uiso 1 2 calc R . .
H42 H 0.34348 0.97367 0.13259 0.0872 Uiso 1 2 calc R . .
H43 H 0.33466 0.67318 0.19788 0.0767 Uiso 1 2 calc R . .
H44 H 0.40689 0.6966 0.29822 0.0627 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
Br1 C8 1.907(12) yes . .
Br2 C14 1.900(11) yes . .
Br3 C30 1.902(12) yes . .
Br4 C36 1.898(12) yes . .
As1 C1 1.949(10) yes . .
As1 C4 1.955(10) yes . .
As1 C17 1.944(9) yes . .
As2 C23 1.936(11) yes . .
As2 C26 1.964(10) yes . .
As2 C39 1.956(10) yes . .
C1 C2 1.357(15) yes . .
C1 C5 1.459(16) yes . .
C2 C3 1.445(15) yes . .
C3 C4 1.350(15) yes . .
C4 C11 1.472(15) yes . .
C5 C6 1.372(17) yes . .
C5 C10 1.400(16) yes . .
C6 C7 1.390(16) yes . .
C7 C8 1.344(18) yes . .
C8 C9 1.375(18) yes . .
C9 C10 1.371(18) yes . .
C11 C12 1.411(15) yes . .
C11 C16 1.372(16) yes . .
C12 C13 1.380(17) yes . .
C13 C14 1.370(18) yes . .
C14 C15 1.359(16) yes . .
C15 C16 1.397(16) yes . .
C17 C18 1.379(15) yes . .
C17 C22 1.386(14) yes . .
C18 C19 1.378(16) yes . .
C19 C20 1.387(19) yes . .
C20 C21 1.374(19) yes . .
C21 C22 1.389(15) yes . .
C23 C24 1.339(15) yes . .
C23 C27 1.474(16) yes . .
C24 C25 1.439(15) yes . .
C25 C26 1.374(15) yes . .
C26 C33 1.487(16) yes . .
C27 C28 1.379(15) yes . .
C27 C32 1.394(16) yes . .
C28 C29 1.398(16) yes . .
C29 C30 1.397(18) yes . .
C30 C31 1.360(18) yes . .
C31 C32 1.367(17) yes . .
C33 C34 1.388(16) yes . .
C33 C38 1.375(17) yes . .
C34 C35 1.378(17) yes . .
C35 C36 1.366(19) yes . .
C36 C37 1.374(17) yes . .
C37 C38 1.390(17) yes . .
C39 C40 1.387(16) yes . .
C39 C44 1.371(14) yes . .
C40 C41 1.394(17) yes . .
C41 C42 1.365(19) yes . .
C42 C43 1.374(19) yes . .
C43 C44 1.380(15) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C12 H12 0.930 no . .
C13 H13 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 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 . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C28 H28 0.930 no . .
C29 H29 0.930 no . .
C31 H31 0.930 no . .
C32 H32 0.930 no . .
C34 H34 0.930 no . .
C35 H35 0.930 no . .
C37 H37 0.930 no . .
C38 H38 0.930 no . .
C40 H40 0.930 no . .
C41 H41 0.930 no . .
C42 H42 0.930 no . .
C43 H43 0.930 no . .
C44 H44 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 C4 87.2(4) yes . . .
C1 As1 C17 100.6(4) yes . . .
C4 As1 C17 100.1(4) yes . . .
C23 As2 C26 87.3(4) yes . . .
C23 As2 C39 100.4(4) yes . . .
C26 As2 C39 102.6(4) yes . . .
As1 C1 C2 108.6(8) yes . . .
As1 C1 C5 122.3(7) yes . . .
C2 C1 C5 128.5(10) yes . . .
C1 C2 C3 117.6(10) yes . . .
C2 C3 C4 117.3(10) yes . . .
As1 C4 C3 108.9(8) yes . . .
As1 C4 C11 122.8(7) yes . . .
C3 C4 C11 128.0(10) yes . . .
C1 C5 C6 122.6(10) yes . . .
C1 C5 C10 120.8(10) yes . . .
C6 C5 C10 116.5(11) yes . . .
C5 C6 C7 122.5(12) yes . . .
C6 C7 C8 119.7(12) yes . . .
Br1 C8 C7 120.0(10) yes . . .
Br1 C8 C9 120.5(10) yes . . .
C7 C8 C9 119.4(12) yes . . .
C8 C9 C10 121.2(12) yes . . .
C5 C10 C9 120.5(11) yes . . .
C4 C11 C12 121.4(9) yes . . .
C4 C11 C16 121.0(10) yes . . .
C12 C11 C16 117.5(10) yes . . .
C11 C12 C13 120.2(10) yes . . .
C12 C13 C14 120.0(11) yes . . .
Br2 C14 C13 119.7(9) yes . . .
Br2 C14 C15 118.5(10) yes . . .
C13 C14 C15 121.8(11) yes . . .
C14 C15 C16 118.0(11) yes . . .
C11 C16 C15 122.6(10) yes . . .
As1 C17 C18 119.1(8) yes . . .
As1 C17 C22 123.2(8) yes . . .
C18 C17 C22 117.7(9) yes . . .
C17 C18 C19 122.4(11) yes . . .
C18 C19 C20 118.6(12) yes . . .
C19 C20 C21 120.7(11) yes . . .
C20 C21 C22 119.4(11) yes . . .
C17 C22 C21 121.2(10) yes . . .
As2 C23 C24 109.1(8) yes . . .
As2 C23 C27 123.7(8) yes . . .
C24 C23 C27 126.8(10) yes . . .
C23 C24 C25 118.8(10) yes . . .
C24 C25 C26 116.2(9) yes . . .
As2 C26 C25 108.3(8) yes . . .
As2 C26 C33 122.9(8) yes . . .
C25 C26 C33 128.1(9) yes . . .
C23 C27 C28 120.9(10) yes . . .
C23 C27 C32 122.2(10) yes . . .
C28 C27 C32 116.9(11) yes . . .
C27 C28 C29 122.5(11) yes . . .
C28 C29 C30 117.1(11) yes . . .
Br3 C30 C29 117.4(9) yes . . .
Br3 C30 C31 120.9(10) yes . . .
C29 C30 C31 121.7(11) yes . . .
C30 C31 C32 119.2(11) yes . . .
C27 C32 C31 122.4(11) yes . . .
C26 C33 C34 120.4(10) yes . . .
C26 C33 C38 121.0(10) yes . . .
C34 C33 C38 118.4(11) yes . . .
C33 C34 C35 121.7(11) yes . . .
C34 C35 C36 118.7(11) yes . . .
Br4 C36 C35 120.4(9) yes . . .
Br4 C36 C37 118.3(10) yes . . .
C35 C36 C37 121.3(11) yes . . .
C36 C37 C38 119.4(11) yes . . .
C33 C38 C37 120.5(11) yes . . .
As2 C39 C40 117.2(7) yes . . .
As2 C39 C44 125.3(8) yes . . .
C40 C39 C44 117.4(9) yes . . .
C39 C40 C41 121.0(11) yes . . .
C40 C41 C42 119.0(12) yes . . .
C41 C42 C43 121.6(11) yes . . .
C42 C43 C44 117.9(11) yes . . .
C39 C44 C43 123.0(11) yes . . .
C1 C2 H2 121.202 no . . .
C3 C2 H2 121.201 no . . .
C2 C3 H3 121.362 no . . .
C4 C3 H3 121.346 no . . .
C5 C6 H6 118.718 no . . .
C7 C6 H6 118.739 no . . .
C6 C7 H7 120.124 no . . .
C8 C7 H7 120.150 no . . .
C8 C9 H9 119.404 no . . .
C10 C9 H9 119.401 no . . .
C5 C10 H10 119.744 no . . .
C9 C10 H10 119.740 no . . .
C11 C12 H12 119.891 no . . .
C13 C12 H12 119.906 no . . .
C12 C13 H13 120.024 no . . .
C14 C13 H13 120.023 no . . .
C14 C15 H15 121.010 no . . .
C16 C15 H15 121.000 no . . .
C11 C16 H16 118.716 no . . .
C15 C16 H16 118.717 no . . .
C17 C18 H18 118.800 no . . .
C19 C18 H18 118.804 no . . .
C18 C19 H19 120.698 no . . .
C20 C19 H19 120.709 no . . .
C19 C20 H20 119.658 no . . .
C21 C20 H20 119.664 no . . .
C20 C21 H21 120.312 no . . .
C22 C21 H21 120.304 no . . .
C17 C22 H22 119.400 no . . .
C21 C22 H22 119.392 no . . .
C23 C24 H24 120.621 no . . .
C25 C24 H24 120.619 no . . .
C24 C25 H25 121.900 no . . .
C26 C25 H25 121.898 no . . .
C27 C28 H28 118.726 no . . .
C29 C28 H28 118.730 no . . .
C28 C29 H29 121.448 no . . .
C30 C29 H29 121.444 no . . .
C30 C31 H31 120.375 no . . .
C32 C31 H31 120.381 no . . .
C27 C32 H32 118.816 no . . .
C31 C32 H32 118.803 no . . .
C33 C34 H34 119.174 no . . .
C35 C34 H34 119.175 no . . .
C34 C35 H35 120.643 no . . .
C36 C35 H35 120.629 no . . .
C36 C37 H37 120.329 no . . .
C38 C37 H37 120.315 no . . .
C33 C38 H38 119.742 no . . .
C37 C38 H38 119.729 no . . .
C39 C40 H40 119.514 no . . .
C41 C40 H40 119.529 no . . .
C40 C41 H41 120.505 no . . .
C42 C41 H41 120.501 no . . .
C41 C42 H42 119.197 no . . .
C43 C42 H42 119.193 no . . .
C42 C43 H43 121.051 no . . .
C44 C43 H43 121.056 no . . .
C39 C44 H44 118.499 no . . .
C43 C44 H44 118.488 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 C4 C3 -4.1(6) no . . . .
C1 As1 C4 C11 -179.3(7) no . . . .
C4 As1 C1 C2 4.9(6) no . . . .
C4 As1 C1 C5 176.9(7) no . . . .
C1 As1 C17 C18 164.7(7) no . . . .
C1 As1 C17 C22 -16.1(8) no . . . .
C17 As1 C1 C2 104.7(6) no . . . .
C17 As1 C1 C5 -83.3(7) no . . . .
C4 As1 C17 C18 -106.3(7) no . . . .
C4 As1 C17 C22 73.0(8) no . . . .
C17 As1 C4 C3 -104.4(6) no . . . .
C17 As1 C4 C11 80.5(7) no . . . .
C23 As2 C26 C25 -4.6(6) no . . . .
C23 As2 C26 C33 -176.2(7) no . . . .
C26 As2 C23 C24 5.0(6) no . . . .
C26 As2 C23 C27 178.1(7) no . . . .
C23 As2 C39 C40 162.6(6) no . . . .
C23 As2 C39 C44 -13.2(8) no . . . .
C39 As2 C23 C24 107.3(6) no . . . .
C39 As2 C23 C27 -79.6(7) no . . . .
C26 As2 C39 C40 -107.9(7) no . . . .
C26 As2 C39 C44 76.3(8) no . . . .
C39 As2 C26 C25 -104.7(6) no . . . .
C39 As2 C26 C33 83.7(7) no . . . .
As1 C1 C2 C3 -4.9(10) no . . . .
As1 C1 C5 C6 2.6(12) no . . . .
As1 C1 C5 C10 -174.0(6) no . . . .
C2 C1 C5 C6 172.9(9) no . . . .
C2 C1 C5 C10 -3.7(15) no . . . .
C5 C1 C2 C3 -176.3(8) no . . . .
C1 C2 C3 C4 1.7(13) no . . . .
C2 C3 C4 As1 2.4(11) no . . . .
C2 C3 C4 C11 177.3(8) no . . . .
As1 C4 C11 C12 174.1(6) no . . . .
As1 C4 C11 C16 -1.4(12) no . . . .
C3 C4 C11 C12 -0.1(15) no . . . .
C3 C4 C11 C16 -175.6(9) no . . . .
C1 C5 C6 C7 -175.8(8) no . . . .
C1 C5 C10 C9 174.4(8) no . . . .
C6 C5 C10 C9 -2.4(14) no . . . .
C10 C5 C6 C7 1.0(14) no . . . .
C5 C6 C7 C8 1.4(16) no . . . .
C6 C7 C8 Br1 174.5(8) no . . . .
C6 C7 C8 C9 -2.2(16) no . . . .
Br1 C8 C9 C10 -175.9(7) no . . . .
C7 C8 C9 C10 0.7(17) no . . . .
C8 C9 C10 C5 1.7(16) no . . . .
C4 C11 C12 C13 -175.0(8) no . . . .
C4 C11 C16 C15 175.9(8) no . . . .
C12 C11 C16 C15 0.1(15) no . . . .
C16 C11 C12 C13 0.7(14) no . . . .
C11 C12 C13 C14 -0.6(15) no . . . .
C12 C13 C14 Br2 178.0(8) no . . . .
C12 C13 C14 C15 -0.6(16) no . . . .
Br2 C14 C15 C16 -177.2(6) no . . . .
C13 C14 C15 C16 1.4(15) no . . . .
C14 C15 C16 C11 -1.2(15) no . . . .
As1 C17 C18 C19 179.3(6) no . . . .
As1 C17 C22 C21 179.9(6) no . . . .
C18 C17 C22 C21 -0.8(15) no . . . .
C22 C17 C18 C19 0.0(15) no . . . .
C17 C18 C19 C20 -0.2(17) no . . . .
C18 C19 C20 C21 1.2(18) no . . . .
C19 C20 C21 C22 -2.0(18) no . . . .
C20 C21 C22 C17 1.8(17) no . . . .
As2 C23 C24 C25 -4.5(10) no . . . .
As2 C23 C27 C28 4.1(13) no . . . .
As2 C23 C27 C32 -177.5(6) no . . . .
C24 C23 C27 C28 176.0(9) no . . . .
C24 C23 C27 C32 -5.6(15) no . . . .
C27 C23 C24 C25 -177.4(8) no . . . .
C23 C24 C25 C26 0.8(13) no . . . .
C24 C25 C26 As2 3.4(11) no . . . .
C24 C25 C26 C33 174.4(8) no . . . .
As2 C26 C33 C34 171.4(6) no . . . .
As2 C26 C33 C38 -3.3(13) no . . . .
C25 C26 C33 C34 1.6(15) no . . . .
C25 C26 C33 C38 -173.1(9) no . . . .
C23 C27 C28 C29 -178.9(8) no . . . .
C23 C27 C32 C31 179.3(8) no . . . .
C28 C27 C32 C31 -2.2(14) no . . . .
C32 C27 C28 C29 2.5(14) no . . . .
C27 C28 C29 C30 -0.1(14) no . . . .
C28 C29 C30 Br3 179.3(8) no . . . .
C28 C29 C30 C31 -2.9(15) no . . . .
Br3 C30 C31 C32 -179.0(6) no . . . .
C29 C30 C31 C32 3.3(16) no . . . .
C30 C31 C32 C27 -0.7(15) no . . . .
C26 C33 C34 C35 -176.2(8) no . . . .
C26 C33 C38 C37 177.6(8) no . . . .
C34 C33 C38 C37 2.8(15) no . . . .
C38 C33 C34 C35 -1.3(16) no . . . .
C33 C34 C35 C36 -0.3(17) no . . . .
C34 C35 C36 Br4 178.6(9) no . . . .
C34 C35 C36 C37 0.5(17) no . . . .
Br4 C36 C37 C38 -177.2(6) no . . . .
C35 C36 C37 C38 1.0(16) no . . . .
C36 C37 C38 C33 -2.6(15) no . . . .
As2 C39 C40 C41 -178.7(7) no . . . .
As2 C39 C44 C43 176.6(6) no . . . .
C40 C39 C44 C43 0.9(15) no . . . .
C44 C39 C40 C41 -2.6(15) no . . . .
C39 C40 C41 C42 3.8(18) no . . . .
C40 C41 C42 C43 -3.4(19) no . . . .
C41 C42 C43 C44 1.7(18) no . . . .
C42 C43 C44 C39 -0.4(17) 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 C6 3.276(11) no . .
As1 C16 3.272(12) no . .
As2 C28 3.286(11) no . .
As2 C38 3.297(12) no . .
C1 C22 3.181(14) no . .
C2 C10 3.025(16) no . .
C3 C12 3.042(16) no . .
C5 C8 2.794(17) no . .
C6 C9 2.709(18) no . .
C7 C10 2.745(18) no . .
C11 C14 2.774(16) no . .
C12 C15 2.776(16) no . .
C13 C16 2.738(17) no . .
C17 C20 2.782(14) no . .
C18 C21 2.748(17) no . .
C19 C22 2.763(17) no . .
C23 C44 3.214(14) no . .
C24 C32 3.021(16) no . .
C25 C34 3.039(16) no . .
C27 C30 2.778(16) no . .
C28 C31 2.751(17) no . .
C29 C32 2.763(16) no . .
C33 C36 2.763(16) no . .
C34 C37 2.742(17) no . .
C35 C38 2.765(16) no . .
C39 C42 2.770(15) no . .
C40 C43 2.762(17) no . .
C41 C44 2.736(18) no . .
Br2 C44 3.508(11) no . 1_455
C24 C27 3.576(14) no . 2_646
C27 C24 3.576(14) no . 2_656
C31 C33 3.598(15) no . 2_646
C33 C31 3.598(15) no . 2_656
C44 Br2 3.508(11) no . 1_655
Br1 H7 2.8941 no . .
Br1 H9 2.9207 no . .
Br2 H13 2.9021 no . .
Br2 H15 2.8813 no . .
Br3 H29 2.8988 no . .
Br3 H31 2.9266 no . .
Br4 H35 2.9223 no . .
Br4 H37 2.8786 no . .
As1 H6 2.8153 no . .
As1 H16 2.7935 no . .
As1 H18 2.9089 no . .
As1 H22 3.0201 no . .
As2 H24 3.5909 no . .
As2 H28 2.8157 no . .
As2 H38 2.8328 no . .
As2 H40 2.8921 no . .
As2 H44 3.0463 no . .
C1 H3 3.2452 no . .
C1 H6 2.6370 no . .
C1 H10 2.6482 no . .
C1 H22 2.6908 no . .
C2 H10 2.7415 no . .
C2 H22 3.1352 no . .
C3 H12 2.7653 no . .
C3 H22 3.5265 no . .
C4 H2 3.2341 no . .
C4 H12 2.6808 no . .
C4 H16 2.6166 no . .
C4 H22 3.5022 no . .
C5 H2 2.7694 no . .
C5 H7 3.2520 no . .
C5 H9 3.2414 no . .
C5 H22 3.2772 no . .
C6 H10 3.2024 no . .
C7 H9 3.1829 no . .
C8 H6 3.1935 no . .
C8 H10 3.2264 no . .
C9 H7 3.1918 no . .
C10 H2 2.7977 no . .
C10 H6 3.2009 no . .
C11 H3 2.7649 no . .
C11 H13 3.2602 no . .
C11 H15 3.2640 no . .
C12 H3 2.8079 no . .
C12 H16 3.2209 no . .
C13 H15 3.2253 no . .
C14 H12 3.2193 no . .
C14 H16 3.1973 no . .
C15 H13 3.2179 no . .
C16 H12 3.2222 no . .
C16 H18 3.4850 no . .
C17 H6 3.2993 no . .
C17 H16 3.2274 no . .
C17 H19 3.2521 no . .
C17 H21 3.2547 no . .
C18 H16 3.1160 no . .
C18 H20 3.2182 no . .
C18 H22 3.2089 no . .
C19 H21 3.2385 no . .
C20 H18 3.2145 no . .
C20 H22 3.2209 no . .
C21 H19 3.2390 no . .
C22 H18 3.2065 no . .
C22 H20 3.2248 no . .
C23 H25 3.2381 no . .
C23 H28 2.6225 no . .
C23 H32 2.6614 no . .
C23 H44 2.7336 no . .
C24 H32 2.7299 no . .
C24 H44 3.2411 no . .
C25 H34 2.7278 no . .
C26 H24 3.2378 no . .
C26 H34 2.6366 no . .
C26 H38 2.6445 no . .
C27 H24 2.7222 no . .
C27 H29 3.2740 no . .
C27 H31 3.2548 no . .
C27 H44 3.2369 no . .
C28 H32 3.2030 no . .
C29 H31 3.2458 no . .
C30 H28 3.2248 no . .
C30 H32 3.1866 no . .
C31 H29 3.2472 no . .
C32 H24 2.7669 no . .
C32 H28 3.2045 no . .
C33 H25 2.8108 no . .
C33 H35 3.2537 no . .
C33 H37 3.2394 no . .
C34 H25 2.8257 no . .
C34 H38 3.2163 no . .
C35 H37 3.2245 no . .
C36 H34 3.1984 no . .
C36 H38 3.2240 no . .
C37 H35 3.2276 no . .
C38 H34 3.2114 no . .
C39 H28 3.2063 no . .
C39 H38 3.3592 no . .
C39 H41 3.2576 no . .
C39 H43 3.2526 no . .
C40 H38 3.2562 no . .
C40 H42 3.2160 no . .
C40 H44 3.1958 no . .
C41 H43 3.2309 no . .
C42 H40 3.2137 no . .
C42 H44 3.1956 no . .
C43 H41 3.2285 no . .
C44 H40 3.1992 no . .
C44 H42 3.2003 no . .
H2 H3 2.4110 no . .
H2 H10 2.2526 no . .
H3 H12 2.2690 no . .
H6 H7 2.3042 no . .
H9 H10 2.2893 no . .
H12 H13 2.3091 no . .
H15 H16 2.3233 no . .
H16 H18 2.6603 no . .
H18 H19 2.3011 no . .
H19 H20 2.3222 no . .
H20 H21 2.3033 no . .
H21 H22 2.3148 no . .
H24 H25 2.4042 no . .
H24 H32 2.2159 no . .
H25 H34 2.2533 no . .
H28 H29 2.3307 no . .
H28 H44 3.5826 no . .
H31 H32 2.2858 no . .
H34 H35 2.3058 no . .
H37 H38 2.3212 no . .
H38 H40 2.7803 no . .
H40 H41 2.3252 no . .
H41 H42 2.2908 no . .
H42 H43 2.3078 no . .
H43 H44 2.3031 no . .
Br1 H7 3.1323 no . 2_645
Br1 H13 3.1648 no . 2_555
Br1 H41 3.5765 no . 2_645
Br2 H38 3.5631 no . 1_445
Br2 H40 2.9918 no . 1_445
Br2 H41 3.5647 no . 1_445
Br3 H34 3.3455 no . 2_656
Br3 H35 3.4466 no . 1_455
Br4 H18 3.3330 no . 1_655
Br4 H19 3.4474 no . 1_655
As1 H2 3.3053 no . 1_565
As1 H2 3.2569 no . 2_555
As1 H3 3.5832 no . 1_565
As2 H24 3.3195 no . 1_565
As2 H32 3.3369 no . 2_656
C1 H2 3.2823 no . 2_555
C1 H3 3.2745 no . 2_555
C2 H2 3.1954 no . 2_555
C3 H2 3.1706 no . 2_555
C3 H10 3.5987 no . 2_555
C3 H16 3.4892 no . 1_545
C4 H2 3.1995 no . 2_555
C4 H10 3.2551 no . 2_555
C5 H3 3.0929 no . 2_555
C5 H42 3.5723 no . 1_545
C6 H3 3.4286 no . 2_555
C6 H10 3.2803 no . 1_565
C6 H42 3.3364 no . .
C6 H43 3.4148 no . .
C7 H9 3.5668 no . 1_565
C7 H10 3.3992 no . 1_565
C7 H12 3.3911 no . 2_555
C7 H42 3.3406 no . .
C8 H12 3.2548 no . 2_555
C9 H7 3.3497 no . 1_545
C9 H12 3.4399 no . 2_555
C10 H3 3.4291 no . 2_555
C10 H6 3.5300 no . 1_545
C10 H7 3.4450 no . 1_545
C10 H42 3.3462 no . 1_545
C11 H9 3.5543 no . 2_555
C11 H10 3.1318 no . 2_555
C12 H9 3.1970 no . 2_555
C12 H10 3.3455 no . 2_555
C12 H15 3.1377 no . 1_545
C12 H37 3.5463 no . 1_445
C13 H9 2.9183 no . 2_555
C13 H15 3.3878 no . 1_545
C13 H37 3.1088 no . 1_445
C14 H9 3.0267 no . 2_555
C14 H37 2.8905 no . 1_445
C15 H9 3.4059 no . 2_555
C15 H12 3.1116 no . 1_565
C15 H37 3.1399 no . 1_445
C16 H3 3.4693 no . 1_565
C16 H12 3.3652 no . 1_565
C16 H37 3.5788 no . 1_445
C17 H43 3.2621 no . .
C18 H21 3.5727 no . 1_565
C18 H22 3.4698 no . 1_565
C18 H43 3.3829 no . .
C19 H21 3.3276 no . 1_565
C19 H43 3.5025 no . .
C19 H44 3.5902 no . .
C20 H28 3.2664 no . 1_545
C20 H29 3.2309 no . 1_545
C20 H43 3.4784 no . .
C20 H44 3.2321 no . .
C21 H18 3.5539 no . 1_545
C21 H19 3.4629 no . 1_545
C21 H28 3.3361 no . 1_545
C21 H43 3.3304 no . .
C22 H18 3.3182 no . 1_545
C22 H43 3.2275 no . .
C23 H24 2.9558 no . 2_656
C23 H32 3.3868 no . 2_656
C24 H24 3.3445 no . 2_656
C24 H32 3.2444 no . 2_656
C25 H32 3.1473 no . 2_656
C25 H38 3.3920 no . 1_545
C26 H31 3.2581 no . 2_656
C26 H32 3.1862 no . 2_656
C27 H20 3.2936 no . .
C27 H24 2.9678 no . 2_656
C27 H25 3.3979 no . 2_656
C28 H19 3.2092 no . .
C28 H20 3.2234 no . 1_565
C28 H21 3.2705 no . 1_565
C28 H24 3.4431 no . 2_656
C28 H25 3.3452 no . 2_656
C28 H32 3.3518 no . 1_565
C29 H19 2.9716 no . .
C29 H20 3.2162 no . 1_565
C29 H25 3.2415 no . 2_656
C29 H31 3.4261 no . 1_565
C30 H19 3.2622 no . .
C30 H25 3.1469 no . 2_656
C30 H34 3.4583 no . 2_656
C31 H20 3.1657 no . .
C31 H25 3.2436 no . 2_656
C31 H29 3.3441 no . 1_545
C32 H20 2.9500 no . .
C32 H24 3.4638 no . 2_656
C32 H25 3.3432 no . 2_656
C32 H28 3.5035 no . 1_545
C33 H31 2.9937 no . 2_656
C34 H15 3.5380 no . 1_655
C34 H31 3.0737 no . 2_656
C34 H37 3.1826 no . 1_545
C35 H15 3.2473 no . 1_655
C35 H37 3.4696 no . 1_545
C36 H15 3.0437 no . 1_655
C37 H15 3.1787 no . 1_655
C37 H34 3.1658 no . 1_565
C38 H15 3.5132 no . 1_655
C38 H25 3.3838 no . 1_565
C38 H31 3.4871 no . 2_656
C38 H34 3.4478 no . 1_565
C39 H21 3.2504 no . 1_565
C40 H21 3.3079 no . 1_565
C40 H44 3.3989 no . 1_565
C41 H21 3.4129 no . 1_565
C41 H43 3.3208 no . 1_565
C42 H6 3.4220 no . .
C42 H7 3.4708 no . .
C42 H21 3.3680 no . 1_565
C42 H22 3.3015 no . 1_565
C43 H6 3.5102 no . .
C43 H21 3.3009 no . 1_565
C43 H41 3.4385 no . 1_545
C44 H21 3.2167 no . 1_565
C44 H40 3.2967 no . 1_545
H2 As1 3.3053 no . 1_545
H2 As1 3.2569 no . 2_545
H2 C1 3.2823 no . 2_545
H2 C2 3.1954 no . 2_545
H2 C3 3.1706 no . 2_545
H2 C4 3.1995 no . 2_545
H2 H6 3.3523 no . 1_545
H3 As1 3.5832 no . 1_545
H3 C1 3.2745 no . 2_545
H3 C5 3.0929 no . 2_545
H3 C6 3.4286 no . 2_545
H3 C10 3.4291 no . 2_545
H3 C16 3.4693 no . 1_545
H3 H16 2.9253 no . 1_545
H6 C10 3.5300 no . 1_565
H6 C42 3.4220 no . .
H6 C43 3.5102 no . .
H6 H2 3.3523 no . 1_565
H6 H10 2.8962 no . 1_565
H6 H42 2.7380 no . .
H6 H43 2.9446 no . .
H7 Br1 3.1323 no . 2_655
H7 C9 3.3497 no . 1_565
H7 C10 3.4450 no . 1_565
H7 C42 3.4708 no . .
H7 H9 2.9813 no . 1_565
H7 H10 3.1422 no . 1_565
H7 H42 2.7579 no . .
H9 C7 3.5668 no . 1_545
H9 C11 3.5543 no . 2_545
H9 C12 3.1970 no . 2_545
H9 C13 2.9183 no . 2_545
H9 C14 3.0267 no . 2_545
H9 C15 3.4059 no . 2_545
H9 H7 2.9813 no . 1_545
H9 H13 3.2173 no . 2_545
H10 C3 3.5987 no . 2_545
H10 C4 3.2551 no . 2_545
H10 C6 3.2803 no . 1_545
H10 C7 3.3992 no . 1_545
H10 C11 3.1318 no . 2_545
H10 C12 3.3455 no . 2_545
H10 H6 2.8962 no . 1_545
H10 H7 3.1422 no . 1_545
H10 H12 3.5361 no . 2_545
H10 H42 3.4421 no . 1_545
H12 C7 3.3911 no . 2_545
H12 C8 3.2548 no . 2_545
H12 C9 3.4399 no . 2_545
H12 C15 3.1116 no . 1_545
H12 C16 3.3652 no . 1_545
H12 H10 3.5361 no . 2_555
H12 H15 2.7512 no . 1_545
H12 H16 3.1782 no . 1_545
H13 Br1 3.1648 no . 2_545
H13 H9 3.2173 no . 2_555
H13 H15 3.2163 no . 1_545
H13 H37 3.4661 no . 1_445
H15 C12 3.1377 no . 1_565
H15 C13 3.3878 no . 1_565
H15 C34 3.5380 no . 1_455
H15 C35 3.2473 no . 1_455
H15 C36 3.0437 no . 1_455
H15 C37 3.1787 no . 1_455
H15 C38 3.5132 no . 1_455
H15 H12 2.7512 no . 1_565
H15 H13 3.2163 no . 1_565
H15 H37 3.5079 no . 1_445
H15 H37 3.5490 no . 1_455
H16 C3 3.4892 no . 1_565
H16 H3 2.9253 no . 1_565
H16 H12 3.1782 no . 1_565
H18 Br4 3.3330 no . 1_455
H18 C21 3.5539 no . 1_565
H18 C22 3.3182 no . 1_565
H18 H21 3.3440 no . 1_565
H18 H22 2.8827 no . 1_565
H19 Br4 3.4474 no . 1_455
H19 C21 3.4629 no . 1_565
H19 C28 3.2092 no . .
H19 C29 2.9716 no . .
H19 C30 3.2622 no . .
H19 H21 2.9063 no . 1_565
H19 H28 3.5337 no . .
H19 H29 3.1771 no . .
H20 C27 3.2936 no . .
H20 C28 3.2234 no . 1_545
H20 C29 3.2162 no . 1_545
H20 C31 3.1657 no . .
H20 C32 2.9500 no . .
H20 H28 2.6078 no . 1_545
H20 H29 2.6298 no . 1_545
H20 H31 3.4632 no . .
H20 H32 3.1331 no . .
H20 H44 3.2027 no . .
H21 C18 3.5727 no . 1_545
H21 C19 3.3276 no . 1_545
H21 C28 3.2705 no . 1_545
H21 C39 3.2504 no . 1_545
H21 C40 3.3079 no . 1_545
H21 C41 3.4129 no . 1_545
H21 C42 3.3680 no . 1_545
H21 C43 3.3009 no . 1_545
H21 C44 3.2167 no . 1_545
H21 H18 3.3440 no . 1_545
H21 H19 2.9063 no . 1_545
H21 H28 2.7604 no . 1_545
H21 H29 3.4528 no . 1_545
H22 C18 3.4698 no . 1_545
H22 C42 3.3015 no . 1_545
H22 H18 2.8827 no . 1_545
H22 H42 3.1940 no . 1_545
H24 As2 3.3195 no . 1_545
H24 C23 2.9558 no . 2_646
H24 C24 3.3445 no . 2_646
H24 C27 2.9678 no . 2_646
H24 C28 3.4431 no . 2_646
H24 C32 3.4638 no . 2_646
H24 H24 3.5540 no . 2_646
H24 H24 3.5540 no . 2_656
H24 H28 3.5591 no . 1_545
H25 C27 3.3979 no . 2_646
H25 C28 3.3452 no . 2_646
H25 C29 3.2415 no . 2_646
H25 C30 3.1469 no . 2_646
H25 C31 3.2436 no . 2_646
H25 C32 3.3432 no . 2_646
H25 C38 3.3838 no . 1_545
H25 H32 3.5649 no . 2_656
H25 H38 2.8718 no . 1_545
H28 C20 3.2664 no . 1_565
H28 C21 3.3361 no . 1_565
H28 C32 3.5035 no . 1_565
H28 H19 3.5337 no . .
H28 H20 2.6078 no . 1_565
H28 H21 2.7604 no . 1_565
H28 H24 3.5591 no . 1_565
H28 H32 2.9356 no . 1_565
H29 C20 3.2309 no . 1_565
H29 C31 3.3441 no . 1_565
H29 H19 3.1771 no . .
H29 H20 2.6298 no . 1_565
H29 H21 3.4528 no . 1_565
H29 H31 2.8894 no . 1_565
H29 H32 3.4314 no . 1_565
H31 C26 3.2581 no . 2_646
H31 C29 3.4261 no . 1_545
H31 C33 2.9937 no . 2_646
H31 C34 3.0737 no . 2_646
H31 C38 3.4871 no . 2_646
H31 H20 3.4632 no . .
H31 H29 2.8894 no . 1_545
H31 H34 3.2511 no . 2_646
H32 As2 3.3369 no . 2_646
H32 C23 3.3868 no . 2_646
H32 C24 3.2444 no . 2_646
H32 C25 3.1473 no . 2_646
H32 C26 3.1862 no . 2_646
H32 C28 3.3518 no . 1_545
H32 H20 3.1331 no . .
H32 H25 3.5649 no . 2_646
H32 H28 2.9356 no . 1_545
H32 H29 3.4314 no . 1_545
H34 Br3 3.3455 no . 2_646
H34 C30 3.4583 no . 2_646
H34 C37 3.1658 no . 1_545
H34 C38 3.4478 no . 1_545
H34 H31 3.2511 no . 2_656
H34 H37 2.8113 no . 1_545
H34 H38 3.2865 no . 1_545
H35 Br3 3.4466 no . 1_655
H35 H37 3.3454 no . 1_545
H37 C12 3.5463 no . 1_665
H37 C13 3.1088 no . 1_665
H37 C14 2.8905 no . 1_665
H37 C15 3.1399 no . 1_665
H37 C16 3.5788 no . 1_665
H37 C34 3.1826 no . 1_565
H37 C35 3.4696 no . 1_565
H37 H13 3.4661 no . 1_665
H37 H15 3.5490 no . 1_655
H37 H15 3.5079 no . 1_665
H37 H34 2.8113 no . 1_565
H37 H35 3.3454 no . 1_565
H38 Br2 3.5631 no . 1_665
H38 C25 3.3920 no . 1_565
H38 H25 2.8718 no . 1_565
H38 H34 3.2865 no . 1_565
H40 Br2 2.9918 no . 1_665
H40 C44 3.2967 no . 1_565
H40 H43 3.4329 no . 1_565
H40 H44 2.8051 no . 1_565
H41 Br1 3.5765 no . 2_655
H41 Br2 3.5647 no . 1_665
H41 C43 3.4385 no . 1_565
H41 H43 2.8833 no . 1_565
H42 C5 3.5723 no . 1_565
H42 C6 3.3364 no . .
H42 C7 3.3406 no . .
H42 C10 3.3462 no . 1_565
H42 H6 2.7380 no . .
H42 H7 2.7579 no . .
H42 H10 3.4421 no . 1_565
H42 H22 3.1940 no . 1_565
H43 C6 3.4148 no . .
H43 C17 3.2621 no . .
H43 C18 3.3829 no . .
H43 C19 3.5025 no . .
H43 C20 3.4784 no . .
H43 C21 3.3304 no . .
H43 C22 3.2275 no . .
H43 C41 3.3208 no . 1_545
H43 H6 2.9446 no . .
H43 H40 3.4329 no . 1_545
H43 H41 2.8833 no . 1_545
H44 C19 3.5902 no . .
H44 C20 3.2321 no . .
H44 C40 3.3989 no . 1_545
H44 H20 3.2027 no . .
H44 H40 2.8051 no . 1_545

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

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



#==============================================================================
#     End of 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_5d
_database_code_depnum_ccdc_archive 'CCDC 1449111'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H21 As O2'
_chemical_formula_moiety         'C24 H21 As O2'
_chemical_formula_weight         416.35
_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                   12.083(11)
_cell_length_b                   5.892(5)
_cell_length_c                   14.894(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.275(8)
_cell_angle_gamma                90.0000
_cell_volume                     994.7(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3024
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             428.00
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_T_max  0.708

#==============================================================================
# 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            10562
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.379
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_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       -19
_diffrn_reflns_limit_l_max       19
_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             4562
_reflns_number_gt                4197
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1123
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4562
_refine_ls_number_parameters     244
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0598P)²+0.4542P] 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         0.28
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.746(6)

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 0.27721(4) 0.79487(12) 0.38708(3) 0.03791(16) Uani 1 2 d . . .
O1 O 0.1262(5) 0.8247(16) -0.1072(3) 0.0819(19) Uani 1 2 d . . .
O2 O 0.4611(6) 0.9262(11) 0.8792(4) 0.0752(16) Uani 1 2 d . . .
C1 C 0.2860(5) 1.0078(10) 0.2896(4) 0.0419(12) Uani 1 2 d . . .
C2 C 0.3453(5) 1.1939(10) 0.3329(4) 0.0456(13) Uani 1 2 d . . .
C3 C 0.3796(5) 1.2051(10) 0.4360(4) 0.0436(12) Uani 1 2 d . . .
C4 C 0.3496(5) 1.0291(9) 0.4808(4) 0.0393(11) Uani 1 2 d . . .
C5 C 0.2456(5) 0.9560(11) 0.1868(4) 0.0434(12) Uani 1 2 d . . .
C6 C 0.1863(6) 0.7565(14) 0.1513(5) 0.057(2) Uani 1 2 d . . .
C7 C 0.1434(7) 0.7066(13) 0.0540(5) 0.0618(18) Uani 1 2 d . . .
C8 C 0.1619(6) 0.8557(12) -0.0101(5) 0.059(2) Uani 1 2 d . . .
C9 C 0.2246(8) 1.0547(15) 0.0238(5) 0.072(2) Uani 1 2 d . . .
C10 C 0.2654(7) 1.1039(13) 0.1205(5) 0.0627(18) Uani 1 2 d . . .
C11 C 0.0595(10) 0.633(2) -0.1452(6) 0.093(3) Uani 1 2 d . . .
C12 C 0.3755(5) 1.0014(9) 0.5842(4) 0.0396(12) Uani 1 2 d . . .
C13 C 0.4372(5) 1.1672(10) 0.6501(4) 0.0463(13) Uani 1 2 d . . .
C14 C 0.4640(6) 1.1375(12) 0.7473(5) 0.0520(15) Uani 1 2 d . . .
C15 C 0.4290(6) 0.9411(13) 0.7811(5) 0.0526(15) Uani 1 2 d . . .
C16 C 0.3681(5) 0.7792(18) 0.7184(4) 0.0542(14) Uani 1 2 d . . .
C17 C 0.3424(4) 0.8090(18) 0.6208(4) 0.0447(11) Uani 1 2 d . . .
C18 C 0.4316(10) 0.7241(16) 0.9173(6) 0.086(3) Uani 1 2 d . . .
C19 C 0.1112(4) 0.8190(13) 0.3761(3) 0.0387(12) Uani 1 2 d . . .
C20 C 0.0680(5) 1.0032(11) 0.4127(4) 0.0471(14) Uani 1 2 d . . .
C21 C -0.0499(6) 1.0062(15) 0.4062(5) 0.0608(18) Uani 1 2 d . . .
C22 C -0.1230(5) 0.825(2) 0.3624(5) 0.068(2) Uani 1 2 d . . .
C23 C -0.0809(7) 0.6496(15) 0.3264(6) 0.070(2) Uani 1 2 d . . .
C24 C 0.0370(6) 0.6432(13) 0.3343(5) 0.0583(17) Uani 1 2 d . . .
H2 H 0.36347 1.31017 0.29814 0.0547 Uiso 1 2 calc R . .
H3 H 0.42078 1.32913 0.47011 0.0523 Uiso 1 2 calc R . .
H6 H 0.17475 0.65195 0.19396 0.0683 Uiso 1 2 calc R . .
H7 H 0.10229 0.57242 0.03241 0.0741 Uiso 1 2 calc R . .
H9 H 0.23905 1.15534 -0.01893 0.0868 Uiso 1 2 calc R . .
H10 H 0.3068 1.23793 0.1419 0.0752 Uiso 1 2 calc R . .
H11A H 0.04034 0.63159 -0.21336 0.1119 Uiso 1 2 calc R . .
H11B H 0.10392 0.49979 -0.1179 0.1119 Uiso 1 2 calc R . .
H11C H -0.01185 0.63642 -0.13057 0.1119 Uiso 1 2 calc R . .
H13 H 0.46051 1.29983 0.62786 0.0555 Uiso 1 2 calc R . .
H14 H 0.50541 1.2489 0.78999 0.0624 Uiso 1 2 calc R . .
H16 H 0.34374 0.64808 0.74098 0.0651 Uiso 1 2 calc R . .
H17 H 0.30151 0.69567 0.57897 0.0536 Uiso 1 2 calc R . .
H18A H 0.45848 0.73444 0.98587 0.1033 Uiso 1 2 calc R . .
H18B H 0.34758 0.70377 0.89297 0.1033 Uiso 1 2 calc R . .
H18C H 0.4688 0.59714 0.89895 0.1033 Uiso 1 2 calc R . .
H20 H 0.11764 1.12339 0.44135 0.0565 Uiso 1 2 calc R . .
H21 H -0.07951 1.12768 0.4307 0.0729 Uiso 1 2 calc R . .
H22 H -0.20161 0.82607 0.35819 0.0810 Uiso 1 2 calc R . .
H23 H -0.13105 0.53171 0.29593 0.0843 Uiso 1 2 calc R . .
H24 H 0.06584 0.51851 0.31109 0.0699 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 1.950(6) yes . .
As1 C4 1.942(5) yes . .
As1 C19 1.961(5) yes . .
O1 C8 1.372(8) yes . .
O1 C11 1.387(14) yes . .
O2 C15 1.379(8) yes . .
O2 C18 1.416(12) yes . .
C1 C2 1.346(8) yes . .
C1 C5 1.468(9) yes . .
C2 C3 1.446(9) yes . .
C3 C4 1.348(9) yes . .
C4 C12 1.472(9) yes . .
C5 C6 1.383(10) yes . .
C5 C10 1.398(11) yes . .
C6 C7 1.391(10) yes . .
C7 C8 1.371(11) yes . .
C8 C9 1.392(11) yes . .
C9 C10 1.382(10) yes . .
C12 C13 1.402(8) yes . .
C12 C17 1.376(11) yes . .
C13 C14 1.381(9) yes . .
C14 C15 1.385(10) yes . .
C15 C16 1.359(11) yes . .
C16 C17 1.388(8) yes . .
C19 C20 1.394(10) yes . .
C19 C24 1.370(10) yes . .
C20 C21 1.394(10) yes . .
C21 C22 1.393(13) yes . .
C22 C23 1.345(14) yes . .
C23 C24 1.388(11) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11A 0.960 no . .
C11 H11B 0.960 no . .
C11 H11C 0.960 no . .
C13 H13 0.930 no . .
C14 H14 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 . .
C20 H20 0.930 no . .
C21 H21 0.930 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 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 C4 87.2(3) yes . . .
C1 As1 C19 102.1(3) yes . . .
C4 As1 C19 101.6(3) yes . . .
C8 O1 C11 117.7(8) yes . . .
C15 O2 C18 117.4(6) yes . . .
As1 C1 C2 108.9(4) yes . . .
As1 C1 C5 123.9(4) yes . . .
C2 C1 C5 126.8(6) yes . . .
C1 C2 C3 117.1(6) yes . . .
C2 C3 C4 117.6(5) yes . . .
As1 C4 C3 108.8(4) yes . . .
As1 C4 C12 123.6(4) yes . . .
C3 C4 C12 127.4(5) yes . . .
C1 C5 C6 121.1(6) yes . . .
C1 C5 C10 122.0(6) yes . . .
C6 C5 C10 116.9(6) yes . . .
C5 C6 C7 122.4(7) yes . . .
C6 C7 C8 119.8(7) yes . . .
O1 C8 C7 125.5(7) yes . . .
O1 C8 C9 115.3(7) yes . . .
C7 C8 C9 119.1(6) yes . . .
C8 C9 C10 120.5(8) yes . . .
C5 C10 C9 121.3(7) yes . . .
C4 C12 C13 121.6(5) yes . . .
C4 C12 C17 121.4(5) yes . . .
C13 C12 C17 117.0(6) yes . . .
C12 C13 C14 121.3(6) yes . . .
C13 C14 C15 119.8(6) yes . . .
O2 C15 C14 115.4(6) yes . . .
O2 C15 C16 124.7(7) yes . . .
C14 C15 C16 119.9(6) yes . . .
C15 C16 C17 120.1(9) yes . . .
C12 C17 C16 121.9(7) yes . . .
As1 C19 C20 122.3(5) yes . . .
As1 C19 C24 118.2(5) yes . . .
C20 C19 C24 119.5(6) yes . . .
C19 C20 C21 119.6(6) yes . . .
C20 C21 C22 119.4(8) yes . . .
C21 C22 C23 120.6(7) yes . . .
C22 C23 C24 120.4(7) yes . . .
C19 C24 C23 120.6(7) yes . . .
C1 C2 H2 121.452 no . . .
C3 C2 H2 121.452 no . . .
C2 C3 H3 121.221 no . . .
C4 C3 H3 121.218 no . . .
C5 C6 H6 118.816 no . . .
C7 C6 H6 118.822 no . . .
C6 C7 H7 120.071 no . . .
C8 C7 H7 120.081 no . . .
C8 C9 H9 119.747 no . . .
C10 C9 H9 119.752 no . . .
C5 C10 H10 119.379 no . . .
C9 C10 H10 119.359 no . . .
O1 C11 H11A 109.472 no . . .
O1 C11 H11B 109.469 no . . .
O1 C11 H11C 109.464 no . . .
H11A C11 H11B 109.472 no . . .
H11A C11 H11C 109.481 no . . .
H11B C11 H11C 109.470 no . . .
C12 C13 H13 119.325 no . . .
C14 C13 H13 119.334 no . . .
C13 C14 H14 120.126 no . . .
C15 C14 H14 120.119 no . . .
C15 C16 H16 119.934 no . . .
C17 C16 H16 119.929 no . . .
C12 C17 H17 119.049 no . . .
C16 C17 H17 119.048 no . . .
O2 C18 H18A 109.468 no . . .
O2 C18 H18B 109.472 no . . .
O2 C18 H18C 109.474 no . . .
H18A C18 H18B 109.469 no . . .
H18A C18 H18C 109.471 no . . .
H18B C18 H18C 109.473 no . . .
C19 C20 H20 120.218 no . . .
C21 C20 H20 120.220 no . . .
C20 C21 H21 120.322 no . . .
C22 C21 H21 120.319 no . . .
C21 C22 H22 119.686 no . . .
C23 C22 H22 119.689 no . . .
C22 C23 H23 119.811 no . . .
C24 C23 H23 119.816 no . . .
C19 C24 H24 119.712 no . . .
C23 C24 H24 119.719 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 C4 C3 -5.8(3) no . . . .
C1 As1 C4 C12 179.3(4) no . . . .
C4 As1 C1 C2 5.8(4) no . . . .
C4 As1 C1 C5 179.4(4) no . . . .
C1 As1 C19 C20 -76.2(4) no . . . .
C1 As1 C19 C24 106.5(4) no . . . .
C19 As1 C1 C2 107.1(4) no . . . .
C19 As1 C1 C5 -79.3(5) no . . . .
C4 As1 C19 C20 13.4(4) no . . . .
C4 As1 C19 C24 -163.9(4) no . . . .
C19 As1 C4 C3 -107.6(4) no . . . .
C19 As1 C4 C12 77.5(4) no . . . .
C11 O1 C8 C7 4.1(12) no . . . .
C11 O1 C8 C9 -177.6(7) no . . . .
C18 O2 C15 C14 -177.4(7) no . . . .
C18 O2 C15 C16 2.1(11) no . . . .
As1 C1 C2 C3 -4.7(6) no . . . .
As1 C1 C5 C6 6.9(8) no . . . .
As1 C1 C5 C10 -172.8(4) no . . . .
C2 C1 C5 C6 179.3(5) no . . . .
C2 C1 C5 C10 -0.4(9) no . . . .
C5 C1 C2 C3 -178.0(5) no . . . .
C1 C2 C3 C4 -0.0(8) no . . . .
C2 C3 C4 As1 4.8(7) no . . . .
C2 C3 C4 C12 179.4(5) no . . . .
As1 C4 C12 C13 174.3(3) no . . . .
As1 C4 C12 C17 -4.3(7) no . . . .
C3 C4 C12 C13 0.4(9) no . . . .
C3 C4 C12 C17 -178.2(5) no . . . .
C1 C5 C6 C7 177.7(6) no . . . .
C1 C5 C10 C9 -178.7(6) no . . . .
C6 C5 C10 C9 1.7(11) no . . . .
C10 C5 C6 C7 -2.6(10) no . . . .
C5 C6 C7 C8 1.6(12) no . . . .
C6 C7 C8 O1 178.8(7) no . . . .
C6 C7 C8 C9 0.5(11) no . . . .
O1 C8 C9 C10 -179.8(7) no . . . .
C7 C8 C9 C10 -1.4(12) no . . . .
C8 C9 C10 C5 0.3(13) no . . . .
C4 C12 C13 C14 -178.2(5) no . . . .
C4 C12 C17 C16 178.8(5) no . . . .
C13 C12 C17 C16 0.2(9) no . . . .
C17 C12 C13 C14 0.4(9) no . . . .
C12 C13 C14 C15 -0.4(9) no . . . .
C13 C14 C15 O2 179.3(6) no . . . .
C13 C14 C15 C16 -0.2(10) no . . . .
O2 C15 C16 C17 -178.6(6) no . . . .
C14 C15 C16 C17 0.8(10) no . . . .
C15 C16 C17 C12 -0.8(10) no . . . .
As1 C19 C20 C21 -177.4(4) no . . . .
As1 C19 C24 C23 178.8(4) no . . . .
C20 C19 C24 C23 1.4(9) no . . . .
C24 C19 C20 C21 -0.1(9) no . . . .
C19 C20 C21 C22 -0.4(10) no . . . .
C20 C21 C22 C23 -0.3(12) no . . . .
C21 C22 C23 C24 1.6(13) no . . . .
C22 C23 C24 C19 -2.2(12) 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 C6 3.304(7) no . .
As1 C17 3.294(6) no . .
C2 C10 3.018(10) no . .
C3 C13 3.028(9) no . .
C4 C20 3.200(8) no . .
C5 C8 2.814(9) no . .
C6 C9 2.741(12) no . .
C7 C10 2.761(11) no . .
C7 C11 2.816(11) no . .
C12 C15 2.798(9) no . .
C13 C16 2.747(12) no . .
C14 C17 2.745(10) no . .
C16 C18 2.810(11) no . .
C19 C22 2.765(9) no . .
C20 C23 2.762(10) no . .
C21 C24 2.756(12) no . .
O2 C18 3.350(10) no . 2_657
C3 C12 3.537(9) no . 2_656
C12 C3 3.537(9) no . 2_646
C18 O2 3.350(10) no . 2_647
As1 H6 2.8368 no . .
As1 H17 2.8310 no . .
As1 H20 3.0328 no . .
As1 H24 2.9072 no . .
O1 H7 2.6524 no . .
O1 H9 2.4784 no . .
O2 H14 2.4825 no . .
O2 H16 2.6290 no . .
C1 H3 3.2297 no . .
C1 H6 2.6278 no . .
C1 H10 2.6687 no . .
C1 H20 3.5918 no . .
C2 H10 2.7317 no . .
C3 H13 2.7385 no . .
C3 H20 3.2299 no . .
C4 H2 3.2376 no . .
C4 H13 2.6655 no . .
C4 H17 2.6321 no . .
C4 H20 2.7150 no . .
C5 H2 2.7375 no . .
C5 H7 3.2615 no . .
C5 H9 3.2573 no . .
C6 H10 3.2132 no . .
C6 H24 3.4862 no . .
C7 H9 3.2207 no . .
C7 H11B 2.7238 no . .
C7 H11C 2.7698 no . .
C8 H6 3.2209 no . .
C8 H10 3.2422 no . .
C8 H11A 3.1603 no . .
C8 H11B 2.5863 no . .
C8 H11C 2.5862 no . .
C9 H7 3.2258 no . .
C10 H2 2.7762 no . .
C10 H6 3.2120 no . .
C11 H7 2.5389 no . .
C12 H3 2.7498 no . .
C12 H14 3.2632 no . .
C12 H16 3.2485 no . .
C12 H20 3.1871 no . .
C13 H3 2.7871 no . .
C13 H17 3.2129 no . .
C14 H16 3.2154 no . .
C15 H13 3.2287 no . .
C15 H17 3.2112 no . .
C15 H18A 3.1872 no . .
C15 H18B 2.6143 no . .
C15 H18C 2.6143 no . .
C16 H14 3.2127 no . .
C16 H18B 2.7321 no . .
C16 H18C 2.7553 no . .
C17 H13 3.2108 no . .
C17 H20 3.5944 no . .
C18 H16 2.5087 no . .
C19 H6 3.2199 no . .
C19 H17 3.1825 no . .
C19 H21 3.2516 no . .
C19 H23 3.2301 no . .
C20 H17 3.5399 no . .
C20 H22 3.2453 no . .
C20 H24 3.2282 no . .
C21 H23 3.2180 no . .
C22 H20 3.2482 no . .
C22 H24 3.2043 no . .
C23 H21 3.2142 no . .
C24 H6 3.0917 no . .
C24 H20 3.2278 no . .
C24 H22 3.2105 no . .
H2 H3 2.4131 no . .
H2 H10 2.2273 no . .
H3 H13 2.2358 no . .
H6 H7 2.3056 no . .
H6 H24 2.6428 no . .
H7 H11A 3.4903 no . .
H7 H11B 2.2860 no . .
H7 H11C 2.3699 no . .
H9 H10 2.2991 no . .
H13 H14 2.3038 no . .
H16 H17 2.3039 no . .
H16 H18A 3.4612 no . .
H16 H18B 2.2719 no . .
H16 H18C 2.3335 no . .
H17 H20 3.5117 no . .
H20 H21 2.3321 no . .
H21 H22 2.3231 no . .
H22 H23 2.2678 no . .
H23 H24 2.3119 no . .
As1 H2 3.4575 no . 1_545
As1 H3 3.2530 no . 1_545
As1 H3 3.5359 no . 2_646
As1 H13 3.2531 no . 2_646
O1 H18B 2.7671 no . 1_554
O1 H23 3.0829 no . 2_555
O1 H24 3.3203 no . 2_555
O2 H10 3.1317 no . 2_646
O2 H18A 2.6319 no . 2_657
O2 H18C 3.2722 no . 2_657
C1 H11C 3.4236 no . 2_555
C1 H13 3.1278 no . 2_646
C1 H14 3.4860 no . 2_646
C2 H6 3.5862 no . 1_565
C2 H13 3.2072 no . 2_646
C3 H3 3.2162 no . 2_646
C3 H13 3.4076 no . 2_646
C4 H3 2.8658 no . 2_646
C4 H13 3.5038 no . 2_646
C5 H11C 2.8579 no . 2_555
C5 H14 3.1531 no . 2_646
C6 H10 3.4082 no . 1_545
C6 H11C 3.0165 no . 2_555
C6 H14 3.5189 no . 2_646
C7 H7 3.5310 no . 2_555
C7 H10 3.3833 no . 1_545
C7 H11C 3.3911 no . 2_555
C8 H7 3.3463 no . 2_555
C8 H18B 3.1881 no . 1_554
C9 H7 3.4109 no . 1_565
C9 H11B 3.3653 no . 1_565
C9 H11C 3.4925 no . 2_555
C9 H18B 3.5060 no . 1_554
C9 H18C 3.4870 no . 2_656
C10 H7 3.3812 no . 1_565
C10 H11C 3.1242 no . 2_555
C10 H14 3.3563 no . 2_646
C10 H18C 3.3240 no . 2_656
C11 H18B 3.3525 no . 1_554
C11 H23 3.5553 no . 2_555
C11 H24 3.3098 no . 2_555
C12 H2 3.2338 no . 2_646
C12 H3 3.0208 no . 2_646
C12 H22 3.1715 no . 2_556
C13 H2 3.0878 no . 2_646
C13 H3 3.4997 no . 2_646
C13 H16 3.4922 no . 1_565
C13 H17 3.5075 no . 1_565
C13 H22 2.9581 no . 2_556
C14 H2 3.0826 no . 2_646
C14 H10 3.5730 no . 2_646
C14 H16 3.3282 no . 1_565
C14 H18C 3.5139 no . 1_565
C14 H22 3.2099 no . 2_556
C15 H2 3.2140 no . 2_646
C15 H10 3.2256 no . 2_646
C15 H23 3.4201 no . 2_556
C16 H2 3.3415 no . 2_646
C16 H13 3.4764 no . 1_545
C16 H14 3.5246 no . 1_545
C16 H21 3.5391 no . 2_546
C16 H22 3.2996 no . 2_546
C16 H23 3.1690 no . 2_556
C17 H2 3.3344 no . 2_646
C17 H3 3.5674 no . 2_646
C17 H13 3.3084 no . 1_545
C17 H21 3.1825 no . 2_546
C17 H22 3.3844 no . 2_546
C17 H22 3.5553 no . 2_556
C17 H23 3.4601 no . 2_556
C18 H10 3.5648 no . 2_646
C18 H18A 3.2923 no . 2_647
C18 H18A 3.3996 no . 2_657
C18 H18C 3.3890 no . 2_657
C19 H11A 3.0897 no . 2_555
C19 H21 3.2334 no . 2_546
C20 H11A 2.9001 no . 2_555
C20 H21 3.1826 no . 2_546
C20 H24 3.3886 no . 1_565
C21 H11A 3.0058 no . 2_555
C21 H16 3.5657 no . 2_556
C21 H17 3.3174 no . 2_556
C21 H20 3.4933 no . 2_546
C21 H21 3.2695 no . 2_546
C21 H23 3.4827 no . 1_565
C22 H11A 3.2744 no . 2_555
C22 H16 3.2027 no . 2_556
C22 H17 3.3884 no . 2_556
C22 H20 3.1350 no . 2_546
C22 H21 3.4073 no . 2_546
C23 H11A 3.4221 no . 2_555
C23 H21 3.4428 no . 1_545
C23 H21 3.4646 no . 2_546
C24 H11A 3.4698 no . 2_545
C24 H11A 3.3516 no . 2_555
C24 H20 3.4342 no . 1_545
C24 H21 3.3575 no . 2_546
H2 As1 3.4575 no . 1_565
H2 C12 3.2338 no . 2_656
H2 C13 3.0878 no . 2_656
H2 C14 3.0826 no . 2_656
H2 C15 3.2140 no . 2_656
H2 C16 3.3415 no . 2_656
H2 C17 3.3344 no . 2_656
H2 H6 3.0349 no . 1_565
H2 H13 3.5267 no . 2_656
H2 H14 3.5152 no . 2_656
H3 As1 3.2530 no . 1_565
H3 As1 3.5359 no . 2_656
H3 C3 3.2162 no . 2_656
H3 C4 2.8658 no . 2_656
H3 C12 3.0208 no . 2_656
H3 C13 3.4997 no . 2_656
H3 C17 3.5674 no . 2_656
H3 H3 3.4577 no . 2_646
H3 H3 3.4577 no . 2_656
H3 H17 3.3150 no . 1_565
H6 C2 3.5862 no . 1_545
H6 H2 3.0349 no . 1_545
H6 H10 3.1552 no . 1_545
H6 H11C 3.5643 no . 2_545
H6 H11C 3.4097 no . 2_555
H7 C7 3.5310 no . 2_545
H7 C8 3.3463 no . 2_545
H7 C9 3.4109 no . 1_545
H7 C10 3.3812 no . 1_545
H7 H9 3.1985 no . 1_545
H7 H10 3.1396 no . 1_545
H7 H11C 3.3224 no . 2_545
H9 H7 3.1985 no . 1_565
H9 H11B 2.6999 no . 1_565
H9 H18A 3.5454 no . 2_656
H9 H18B 3.4225 no . 1_554
H9 H18C 3.3765 no . 2_656
H10 O2 3.1317 no . 2_656
H10 C6 3.4082 no . 1_565
H10 C7 3.3833 no . 1_565
H10 C14 3.5730 no . 2_656
H10 C15 3.2256 no . 2_656
H10 C18 3.5648 no . 2_656
H10 H6 3.1552 no . 1_565
H10 H7 3.1396 no . 1_565
H10 H11C 3.5596 no . 2_555
H10 H14 3.5895 no . 2_646
H10 H18C 3.0909 no . 2_656
H11A C19 3.0897 no . 2_545
H11A C20 2.9001 no . 2_545
H11A C21 3.0058 no . 2_545
H11A C22 3.2744 no . 2_545
H11A C23 3.4221 no . 2_545
H11A C24 3.3516 no . 2_545
H11A C24 3.4698 no . 2_555
H11A H18B 3.5208 no . 1_554
H11A H20 3.2687 no . 2_545
H11A H21 3.4300 no . 2_545
H11A H23 3.0341 no . 2_555
H11A H24 2.7691 no . 2_555
H11B C9 3.3653 no . 1_545
H11B H9 2.6999 no . 1_545
H11B H18B 3.1319 no . 1_554
H11C C1 3.4236 no . 2_545
H11C C5 2.8579 no . 2_545
H11C C6 3.0165 no . 2_545
H11C C7 3.3911 no . 2_545
H11C C9 3.4925 no . 2_545
H11C C10 3.1242 no . 2_545
H11C H6 3.4097 no . 2_545
H11C H6 3.5643 no . 2_555
H11C H7 3.3224 no . 2_555
H11C H10 3.5596 no . 2_545
H11C H24 3.3922 no . 2_555
H13 As1 3.2531 no . 2_656
H13 C1 3.1278 no . 2_656
H13 C2 3.2072 no . 2_656
H13 C3 3.4076 no . 2_656
H13 C4 3.5038 no . 2_656
H13 C16 3.4764 no . 1_565
H13 C17 3.3084 no . 1_565
H13 H2 3.5267 no . 2_646
H13 H16 3.2691 no . 1_565
H13 H17 2.9481 no . 1_565
H13 H22 3.2100 no . 2_556
H14 C1 3.4860 no . 2_656
H14 C5 3.1531 no . 2_656
H14 C6 3.5189 no . 2_656
H14 C10 3.3563 no . 2_656
H14 C16 3.5246 no . 1_565
H14 H2 3.5152 no . 2_646
H14 H10 3.5895 no . 2_656
H14 H16 2.9820 no . 1_565
H14 H18A 3.2145 no . 2_657
H14 H18C 2.7453 no . 1_565
H14 H22 3.5969 no . 2_556
H16 C13 3.4922 no . 1_545
H16 C14 3.3282 no . 1_545
H16 C21 3.5657 no . 2_546
H16 C22 3.2027 no . 2_546
H16 H13 3.2691 no . 1_545
H16 H14 2.9820 no . 1_545
H16 H21 3.3299 no . 2_546
H16 H22 2.6406 no . 2_546
H16 H23 3.3222 no . 2_556
H17 C13 3.5075 no . 1_545
H17 C21 3.3174 no . 2_546
H17 C22 3.3884 no . 2_546
H17 H3 3.3150 no . 1_545
H17 H13 2.9481 no . 1_545
H17 H21 2.6663 no . 2_546
H17 H22 2.8033 no . 2_546
H18A O2 2.6319 no . 2_647
H18A C18 3.3996 no . 2_647
H18A C18 3.2923 no . 2_657
H18A H9 3.5454 no . 2_646
H18A H14 3.2145 no . 2_647
H18A H18A 3.0936 no . 2_647
H18A H18A 3.0936 no . 2_657
H18A H18C 2.6902 no . 2_657
H18B O1 2.7671 no . 1_556
H18B C8 3.1881 no . 1_556
H18B C9 3.5060 no . 1_556
H18B C11 3.3525 no . 1_556
H18B H9 3.4225 no . 1_556
H18B H11A 3.5208 no . 1_556
H18B H11B 3.1319 no . 1_556
H18C O2 3.2722 no . 2_647
H18C C9 3.4870 no . 2_646
H18C C10 3.3240 no . 2_646
H18C C14 3.5139 no . 1_545
H18C C18 3.3890 no . 2_647
H18C H9 3.3765 no . 2_646
H18C H10 3.0909 no . 2_646
H18C H14 2.7453 no . 1_545
H18C H18A 2.6902 no . 2_647
H20 C21 3.4933 no . 2_556
H20 C22 3.1350 no . 2_556
H20 C24 3.4342 no . 1_565
H20 H11A 3.2687 no . 2_555
H20 H22 3.0447 no . 2_556
H20 H24 2.9553 no . 1_565
H21 C16 3.5391 no . 2_556
H21 C17 3.1825 no . 2_556
H21 C19 3.2334 no . 2_556
H21 C20 3.1826 no . 2_556
H21 C21 3.2695 no . 2_556
H21 C22 3.4073 no . 2_556
H21 C23 3.4428 no . 1_565
H21 C23 3.4646 no . 2_556
H21 C24 3.3575 no . 2_556
H21 H11A 3.4300 no . 2_555
H21 H16 3.3299 no . 2_556
H21 H17 2.6663 no . 2_556
H21 H23 3.0361 no . 1_565
H22 C12 3.1715 no . 2_546
H22 C13 2.9581 no . 2_546
H22 C14 3.2099 no . 2_546
H22 C16 3.2996 no . 2_556
H22 C17 3.5553 no . 2_546
H22 C17 3.3844 no . 2_556
H22 H13 3.2100 no . 2_546
H22 H14 3.5969 no . 2_546
H22 H16 2.6406 no . 2_556
H22 H17 2.8033 no . 2_556
H22 H20 3.0447 no . 2_546
H23 O1 3.0829 no . 2_545
H23 C11 3.5553 no . 2_545
H23 C15 3.4201 no . 2_546
H23 C16 3.1690 no . 2_546
H23 C17 3.4601 no . 2_546
H23 C21 3.4827 no . 1_545
H23 H11A 3.0341 no . 2_545
H23 H16 3.3222 no . 2_546
H23 H21 3.0361 no . 1_545
H24 O1 3.3203 no . 2_545
H24 C11 3.3098 no . 2_545
H24 C20 3.3886 no . 1_545
H24 H11A 2.7691 no . 2_545
H24 H11C 3.3922 no . 2_545
H24 H20 2.9553 no . 1_545

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

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



#==============================================================================
#     End of 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_5e
_database_code_depnum_ccdc_archive 'CCDC 1449112'
_audit_update_record             
;
2016-01-22 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C26 H27 As N2'
_chemical_formula_moiety         'C26 H27 As N2'
_chemical_formula_weight         442.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   16.513(9)
_cell_length_b                   6.169(3)
_cell_length_c                   22.038(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.993(6)
_cell_angle_gamma                90.0000
_cell_volume                     2158(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3807
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       chip
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920.00
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.953

#==============================================================================
# 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            22012
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         3.440
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_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             4948
_reflns_number_gt                3302
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1041
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4948
_refine_ls_number_parameters     262
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0421P)²+0.3990P] 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         0.34
_refine_diff_density_min         -0.52
_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)
;
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 0.96413(2) 0.10917(6) 0.18012(2) 0.04288(14) Uani 1 4 d . . .
N1 N 1.3403(2) 0.0149(5) 0.41716(16) 0.0592(9) Uani 1 4 d . . .
N2 N 0.5842(2) 0.0691(6) -0.05488(17) 0.0692(10) Uani 1 4 d . . .
C1 C 1.0470(2) -0.1165(5) 0.21334(17) 0.0423(8) Uani 1 4 d . . .
C2 C 1.0240(2) -0.2958(6) 0.17843(17) 0.0507(10) Uani 1 4 d . . .
C3 C 0.9441(2) -0.2930(6) 0.13045(18) 0.0520(10) Uani 1 4 d . . .
C4 C 0.8981(2) -0.1099(6) 0.12397(16) 0.0417(8) Uani 1 4 d . . .
C5 C 1.1235(2) -0.0806(6) 0.26455(17) 0.0434(9) Uani 1 4 d . . .
C6 C 1.1371(2) 0.1097(6) 0.29948(18) 0.0519(10) Uani 1 4 d . . .
C7 C 1.2073(3) 0.1424(6) 0.34879(19) 0.0554(10) Uani 1 4 d . . .
C8 C 1.2705(2) -0.0136(6) 0.36673(18) 0.0459(9) Uani 1 4 d . . .
C9 C 1.2576(3) -0.2042(6) 0.33036(18) 0.0540(10) Uani 1 4 d . . .
C10 C 1.1870(2) -0.2352(6) 0.28160(19) 0.0531(10) Uani 1 4 d . . .
C11 C 1.3623(3) 0.2274(7) 0.4440(2) 0.0703(13) Uani 1 4 d . . .
C12 C 1.4029(3) -0.1522(7) 0.4348(2) 0.0630(11) Uani 1 4 d . . .
C13 C 0.8169(2) -0.0653(6) 0.07866(16) 0.0414(8) Uani 1 4 d . . .
C14 C 0.7767(2) -0.2150(6) 0.03286(17) 0.0482(9) Uani 1 4 d . . .
C15 C 0.7013(2) -0.1722(6) -0.01048(18) 0.0516(10) Uani 1 4 d . . .
C16 C 0.6595(2) 0.0247(7) -0.01085(17) 0.0499(9) Uani 1 4 d . . .
C17 C 0.6990(3) 0.1758(6) 0.03507(18) 0.0537(10) Uani 1 4 d . . .
C18 C 0.7750(2) 0.1301(6) 0.07835(17) 0.0483(9) Uani 1 4 d . . .
C19 C 0.5479(3) -0.0799(8) -0.1043(2) 0.0855(16) Uani 1 4 d . . .
C20 C 0.5394(3) 0.2665(9) -0.0527(2) 0.1006(19) Uani 1 4 d . . .
C21 C 0.9049(2) 0.1182(5) 0.24534(15) 0.0401(8) Uani 1 4 d . . .
C22 C 0.8640(2) 0.3074(7) 0.25368(18) 0.0550(10) Uani 1 4 d . . .
C23 C 0.8202(3) 0.3195(8) 0.2988(2) 0.0667(12) Uani 1 4 d . . .
C24 C 0.8186(3) 0.1442(9) 0.33634(19) 0.0684(13) Uani 1 4 d . . .
C25 C 0.8586(3) -0.0445(7) 0.32879(19) 0.0621(11) Uani 1 4 d . . .
C26 C 0.9017(2) -0.0581(6) 0.28357(18) 0.0516(10) Uani 1 4 d . . .
H2 H 1.05828 -0.41793 0.1849 0.0609 Uiso 1 4 calc R . .
H3 H 0.92521 -0.41317 0.10501 0.0624 Uiso 1 4 calc R . .
H6 H 1.09695 0.2192 0.28897 0.0623 Uiso 1 4 calc R . .
H7 H 1.21313 0.27231 0.37096 0.0665 Uiso 1 4 calc R . .
H9 H 1.29841 -0.31227 0.33984 0.0648 Uiso 1 4 calc R . .
H10 H 1.18121 -0.36416 0.25896 0.0637 Uiso 1 4 calc R . .
H11A H 1.41243 0.21762 0.47854 0.0843 Uiso 1 4 calc R . .
H11B H 1.37222 0.32265 0.4123 0.0843 Uiso 1 4 calc R . .
H11C H 1.31702 0.28322 0.45885 0.0843 Uiso 1 4 calc R . .
H12A H 1.44698 -0.10553 0.47072 0.0756 Uiso 1 4 calc R . .
H12B H 1.37757 -0.28186 0.44524 0.0756 Uiso 1 4 calc R . .
H12C H 1.42616 -0.18092 0.40017 0.0756 Uiso 1 4 calc R . .
H14 H 0.80207 -0.34902 0.03167 0.0579 Uiso 1 4 calc R . .
H15 H 0.67727 -0.27701 -0.04038 0.0620 Uiso 1 4 calc R . .
H17 H 0.67358 0.30957 0.03647 0.0644 Uiso 1 4 calc R . .
H18 H 0.79906 0.23412 0.10847 0.0579 Uiso 1 4 calc R . .
H19A H 0.49585 -0.02184 -0.13018 0.1026 Uiso 1 4 calc R . .
H19B H 0.58603 -0.10308 -0.12955 0.1026 Uiso 1 4 calc R . .
H19C H 0.53718 -0.21516 -0.08636 0.1026 Uiso 1 4 calc R . .
H20A H 0.48875 0.26893 -0.08691 0.1207 Uiso 1 4 calc R . .
H20B H 0.52537 0.27514 -0.01331 0.1207 Uiso 1 4 calc R . .
H20C H 0.5742 0.38779 -0.05641 0.1207 Uiso 1 4 calc R . .
H22 H 0.86608 0.42765 0.22869 0.0660 Uiso 1 4 calc R . .
H23 H 0.79198 0.44614 0.30357 0.0800 Uiso 1 4 calc R . .
H24 H 0.79007 0.15296 0.36726 0.0821 Uiso 1 4 calc R . .
H25 H 0.85668 -0.16356 0.35424 0.0746 Uiso 1 4 calc R . .
H26 H 0.92885 -0.18628 0.27867 0.0619 Uiso 1 4 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 1.948(3) yes . .
As1 C4 1.950(3) yes . .
As1 C21 1.950(4) yes . .
N1 C8 1.374(4) yes . .
N1 C11 1.443(5) yes . .
N1 C12 1.436(5) yes . .
N2 C16 1.378(5) yes . .
N2 C19 1.425(6) yes . .
N2 C20 1.432(7) yes . .
C1 C2 1.341(5) yes . .
C1 C5 1.461(4) yes . .
C2 C3 1.445(5) yes . .
C3 C4 1.347(5) yes . .
C4 C13 1.461(4) yes . .
C5 C6 1.388(5) yes . .
C5 C10 1.391(5) yes . .
C6 C7 1.368(5) yes . .
C7 C8 1.393(5) yes . .
C8 C9 1.406(5) yes . .
C9 C10 1.363(5) yes . .
C13 C14 1.394(5) yes . .
C13 C18 1.389(5) yes . .
C14 C15 1.371(5) yes . .
C15 C16 1.396(6) yes . .
C16 C17 1.398(5) yes . .
C17 C18 1.380(5) yes . .
C21 C22 1.386(5) yes . .
C21 C26 1.385(5) yes . .
C22 C23 1.384(7) yes . .
C23 C24 1.366(7) yes . .
C24 C25 1.372(7) yes . .
C25 C26 1.377(7) yes . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C6 H6 0.930 no . .
C7 H7 0.930 no . .
C9 H9 0.930 no . .
C10 H10 0.930 no . .
C11 H11A 0.960 no . .
C11 H11B 0.960 no . .
C11 H11C 0.960 no . .
C12 H12A 0.960 no . .
C12 H12B 0.960 no . .
C12 H12C 0.960 no . .
C14 H14 0.930 no . .
C15 H15 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19A 0.960 no . .
C19 H19B 0.960 no . .
C19 H19C 0.960 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .
C22 H22 0.930 no . .
C23 H23 0.930 no . .
C24 H24 0.930 no . .
C25 H25 0.930 no . .
C26 H26 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 C4 87.42(14) yes . . .
C1 As1 C21 100.75(16) yes . . .
C4 As1 C21 100.45(16) yes . . .
C8 N1 C11 120.5(3) yes . . .
C8 N1 C12 120.5(3) yes . . .
C11 N1 C12 117.4(3) yes . . .
C16 N2 C19 121.2(4) yes . . .
C16 N2 C20 121.3(4) yes . . .
C19 N2 C20 117.5(3) yes . . .
As1 C1 C2 108.4(2) yes . . .
As1 C1 C5 123.4(2) yes . . .
C2 C1 C5 128.1(3) yes . . .
C1 C2 C3 117.9(3) yes . . .
C2 C3 C4 117.5(3) yes . . .
As1 C4 C3 108.3(2) yes . . .
As1 C4 C13 123.4(3) yes . . .
C3 C4 C13 128.0(3) yes . . .
C1 C5 C6 122.0(3) yes . . .
C1 C5 C10 122.2(3) yes . . .
C6 C5 C10 115.8(3) yes . . .
C5 C6 C7 122.5(3) yes . . .
C6 C7 C8 121.9(4) yes . . .
N1 C8 C7 122.4(3) yes . . .
N1 C8 C9 121.9(3) yes . . .
C7 C8 C9 115.6(3) yes . . .
C8 C9 C10 121.9(4) yes . . .
C5 C10 C9 122.3(4) yes . . .
C4 C13 C14 122.3(3) yes . . .
C4 C13 C18 121.9(3) yes . . .
C14 C13 C18 115.7(3) yes . . .
C13 C14 C15 122.5(4) yes . . .
C14 C15 C16 121.6(3) yes . . .
N2 C16 C15 121.7(3) yes . . .
N2 C16 C17 121.8(4) yes . . .
C15 C16 C17 116.5(3) yes . . .
C16 C17 C18 121.2(4) yes . . .
C13 C18 C17 122.5(3) yes . . .
As1 C21 C22 118.9(3) yes . . .
As1 C21 C26 122.4(3) yes . . .
C22 C21 C26 118.7(4) yes . . .
C21 C22 C23 120.7(4) yes . . .
C22 C23 C24 119.6(4) yes . . .
C23 C24 C25 120.5(4) yes . . .
C24 C25 C26 120.1(4) yes . . .
C21 C26 C25 120.4(4) yes . . .
C1 C2 H2 121.066 no . . .
C3 C2 H2 121.082 no . . .
C2 C3 H3 121.252 no . . .
C4 C3 H3 121.263 no . . .
C5 C6 H6 118.753 no . . .
C7 C6 H6 118.757 no . . .
C6 C7 H7 119.071 no . . .
C8 C7 H7 119.057 no . . .
C8 C9 H9 119.042 no . . .
C10 C9 H9 119.038 no . . .
C5 C10 H10 118.873 no . . .
C9 C10 H10 118.863 no . . .
N1 C11 H11A 109.469 no . . .
N1 C11 H11B 109.477 no . . .
N1 C11 H11C 109.468 no . . .
H11A C11 H11B 109.477 no . . .
H11A C11 H11C 109.463 no . . .
H11B C11 H11C 109.473 no . . .
N1 C12 H12A 109.469 no . . .
N1 C12 H12B 109.469 no . . .
N1 C12 H12C 109.479 no . . .
H12A C12 H12B 109.469 no . . .
H12A C12 H12C 109.469 no . . .
H12B C12 H12C 109.471 no . . .
C13 C14 H14 118.763 no . . .
C15 C14 H14 118.767 no . . .
C14 C15 H15 119.195 no . . .
C16 C15 H15 119.181 no . . .
C16 C17 H17 119.418 no . . .
C18 C17 H17 119.411 no . . .
C13 C18 H18 118.736 no . . .
C17 C18 H18 118.731 no . . .
N2 C19 H19A 109.476 no . . .
N2 C19 H19B 109.476 no . . .
N2 C19 H19C 109.472 no . . .
H19A C19 H19B 109.464 no . . .
H19A C19 H19C 109.466 no . . .
H19B C19 H19C 109.474 no . . .
N2 C20 H20A 109.477 no . . .
N2 C20 H20B 109.471 no . . .
N2 C20 H20C 109.478 no . . .
H20A C20 H20B 109.461 no . . .
H20A C20 H20C 109.477 no . . .
H20B C20 H20C 109.463 no . . .
C21 C22 H22 119.647 no . . .
C23 C22 H22 119.643 no . . .
C22 C23 H23 120.204 no . . .
C24 C23 H23 120.197 no . . .
C23 C24 H24 119.737 no . . .
C25 C24 H24 119.735 no . . .
C24 C25 H25 119.952 no . . .
C26 C25 H25 119.936 no . . .
C21 C26 H26 119.805 no . . .
C25 C26 H26 119.807 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 C4 C3 -6.5(2) no . . . .
C1 As1 C4 C13 179.6(3) no . . . .
C4 As1 C1 C2 6.5(2) no . . . .
C4 As1 C1 C5 -178.0(3) no . . . .
C1 As1 C21 C22 155.0(2) no . . . .
C1 As1 C21 C26 -25.3(2) no . . . .
C21 As1 C1 C2 106.7(2) no . . . .
C21 As1 C1 C5 -77.8(3) no . . . .
C4 As1 C21 C22 -115.7(2) no . . . .
C4 As1 C21 C26 64.0(2) no . . . .
C21 As1 C4 C3 -106.9(2) no . . . .
C21 As1 C4 C13 79.2(3) no . . . .
C11 N1 C8 C7 -15.9(6) no . . . .
C11 N1 C8 C9 165.0(4) no . . . .
C12 N1 C8 C7 178.7(3) no . . . .
C12 N1 C8 C9 -0.4(6) no . . . .
C19 N2 C16 C15 -3.5(6) no . . . .
C19 N2 C16 C17 175.3(4) no . . . .
C20 N2 C16 C15 176.4(4) no . . . .
C20 N2 C16 C17 -4.9(6) no . . . .
As1 C1 C2 C3 -5.4(4) no . . . .
As1 C1 C5 C6 9.4(5) no . . . .
As1 C1 C5 C10 -171.0(2) no . . . .
C2 C1 C5 C6 -176.0(4) no . . . .
C2 C1 C5 C10 3.6(7) no . . . .
C5 C1 C2 C3 179.4(3) no . . . .
C1 C2 C3 C4 0.1(6) no . . . .
C2 C3 C4 As1 5.2(5) no . . . .
C2 C3 C4 C13 178.8(3) no . . . .
As1 C4 C13 C14 170.5(2) no . . . .
As1 C4 C13 C18 -9.2(5) no . . . .
C3 C4 C13 C14 -2.2(6) no . . . .
C3 C4 C13 C18 178.1(4) no . . . .
C1 C5 C6 C7 177.9(3) no . . . .
C1 C5 C10 C9 -178.4(3) no . . . .
C6 C5 C10 C9 1.3(6) no . . . .
C10 C5 C6 C7 -1.7(6) no . . . .
C5 C6 C7 C8 0.7(7) no . . . .
C6 C7 C8 N1 -178.3(4) no . . . .
C6 C7 C8 C9 0.8(6) no . . . .
N1 C8 C9 C10 177.9(4) no . . . .
C7 C8 C9 C10 -1.3(6) no . . . .
C8 C9 C10 C5 0.2(7) no . . . .
C4 C13 C14 C15 -178.8(3) no . . . .
C4 C13 C18 C17 178.8(3) no . . . .
C14 C13 C18 C17 -0.9(6) no . . . .
C18 C13 C14 C15 0.9(6) no . . . .
C13 C14 C15 C16 -0.7(6) no . . . .
C14 C15 C16 N2 179.1(4) no . . . .
C14 C15 C16 C17 0.3(6) no . . . .
N2 C16 C17 C18 -179.1(4) no . . . .
C15 C16 C17 C18 -0.3(6) no . . . .
C16 C17 C18 C13 0.6(6) no . . . .
As1 C21 C22 C23 179.03(19) no . . . .
As1 C21 C26 C25 -179.60(19) no . . . .
C22 C21 C26 C25 0.1(5) no . . . .
C26 C21 C22 C23 -0.7(5) no . . . .
C21 C22 C23 C24 1.3(5) no . . . .
C22 C23 C24 C25 -1.3(6) no . . . .
C23 C24 C25 C26 0.7(6) no . . . .
C24 C25 C26 C21 -0.1(5) 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 C6 3.307(4) no . .
As1 C18 3.308(4) no . .
C1 C26 3.213(6) no . .
C2 C10 3.031(5) no . .
C3 C14 3.037(5) no . .
C4 C26 3.516(6) no . .
C5 C8 2.849(5) no . .
C6 C9 2.725(6) no . .
C7 C10 2.731(6) no . .
C7 C11 2.875(5) no . .
C9 C12 2.849(5) no . .
C13 C16 2.851(5) no . .
C14 C17 2.739(6) no . .
C15 C18 2.735(5) no . .
C15 C19 2.851(6) no . .
C17 C20 2.861(6) no . .
C21 C24 2.767(6) no . .
C22 C25 2.747(6) no . .
C23 C26 2.757(6) no . .
N1 C14 3.535(6) no . 4_545
C12 C14 3.488(7) no . 4_545
C14 N1 3.535(6) no . 4_444
C14 C12 3.488(7) no . 4_444
C23 C25 3.571(6) no . 2_655
C25 C23 3.571(6) no . 2_645
As1 H2 3.5934 no . .
As1 H3 3.5988 no . .
As1 H6 2.8506 no . .
As1 H18 2.8540 no . .
As1 H22 2.9296 no . .
As1 H26 3.0126 no . .
N1 H7 2.6053 no . .
N1 H9 2.6089 no . .
N2 H15 2.5984 no . .
N2 H17 2.6063 no . .
C1 H3 3.2322 no . .
C1 H6 2.6439 no . .
C1 H10 2.6516 no . .
C1 H26 2.7586 no . .
C2 H10 2.7442 no . .
C2 H26 3.1168 no . .
C3 H14 2.7471 no . .
C3 H26 3.4089 no . .
C4 H2 3.2328 no . .
C4 H14 2.6557 no . .
C4 H18 2.6438 no . .
C4 H26 3.3391 no . .
C5 H2 2.7444 no . .
C5 H7 3.2429 no . .
C5 H9 3.2399 no . .
C5 H26 3.3772 no . .
C6 H10 3.1989 no . .
C7 H9 3.2140 no . .
C7 H11B 2.9169 no . .
C7 H11C 2.7381 no . .
C8 H6 3.2407 no . .
C8 H10 3.2500 no . .
C8 H11A 3.2277 no . .
C8 H11B 2.6841 no . .
C8 H11C 2.6841 no . .
C8 H12A 3.2232 no . .
C8 H12B 2.6787 no . .
C8 H12C 2.6787 no . .
C9 H7 3.2161 no . .
C9 H12B 2.7928 no . .
C9 H12C 2.7884 no . .
C10 H2 2.7994 no . .
C10 H6 3.1987 no . .
C11 H7 2.5593 no . .
C11 H12A 2.4628 no . .
C11 H12B 3.1512 no . .
C11 H12C 2.9912 no . .
C12 H9 2.5183 no . .
C12 H11A 2.4652 no . .
C12 H11B 2.9911 no . .
C12 H11C 3.1505 no . .
C13 H3 2.7510 no . .
C13 H15 3.2515 no . .
C13 H17 3.2562 no . .
C14 H3 2.8081 no . .
C14 H18 3.2020 no . .
C15 H17 3.2212 no . .
C15 H19B 2.8172 no . .
C15 H19C 2.7768 no . .
C16 H14 3.2432 no . .
C16 H18 3.2487 no . .
C16 H19A 3.2228 no . .
C16 H19B 2.6810 no . .
C16 H19C 2.6810 no . .
C16 H20A 3.2293 no . .
C16 H20B 2.6892 no . .
C16 H20C 2.6893 no . .
C17 H15 3.2203 no . .
C17 H20B 2.8367 no . .
C17 H20C 2.7805 no . .
C18 H14 3.2015 no . .
C19 H15 2.5238 no . .
C19 H20A 2.4364 no . .
C19 H20B 3.0600 no . .
C19 H20C 3.0617 no . .
C20 H17 2.5376 no . .
C20 H19A 2.4334 no . .
C20 H19B 3.0622 no . .
C20 H19C 3.0606 no . .
C21 H6 3.1134 no . .
C21 H18 3.1237 no . .
C21 H23 3.2453 no . .
C21 H25 3.2352 no . .
C22 H18 3.1152 no . .
C22 H24 3.2169 no . .
C22 H26 3.2253 no . .
C23 H25 3.2141 no . .
C24 H22 3.2136 no . .
C24 H26 3.2197 no . .
C25 H23 3.2166 no . .
C26 H22 3.2243 no . .
C26 H24 3.2200 no . .
H2 H3 2.4077 no . .
H2 H10 2.2514 no . .
H3 H14 2.2567 no . .
H6 H7 2.2677 no . .
H7 H11A 3.5022 no . .
H7 H11B 2.5512 no . .
H7 H11C 2.2064 no . .
H9 H10 2.2636 no . .
H9 H12A 3.4735 no . .
H9 H12B 2.3380 no . .
H9 H12C 2.3084 no . .
H11A H12A 2.0938 no . .
H11A H12B 3.1832 no . .
H11A H12C 3.0488 no . .
H11B H12A 3.0469 no . .
H11B H12C 3.2631 no . .
H11C H12A 3.1806 no . .
H14 H15 2.2721 no . .
H15 H19A 3.4788 no . .
H15 H19B 2.3773 no . .
H15 H19C 2.2873 no . .
H17 H18 2.2838 no . .
H17 H20A 3.4926 no . .
H17 H20B 2.3997 no . .
H17 H20C 2.2945 no . .
H18 H22 2.8379 no . .
H19A H20A 2.0500 no . .
H19A H20B 3.0881 no . .
H19A H20C 3.0894 no . .
H19B H20A 3.0923 no . .
H19B H20C 3.4613 no . .
H19C H20A 3.0909 no . .
H19C H20B 3.4572 no . .
H22 H23 2.3121 no . .
H23 H24 2.2950 no . .
H24 H25 2.2977 no . .
H25 H26 2.3037 no . .
As1 H2 3.2939 no . 1_565
As1 H3 3.3542 no . 1_565
As1 H12C 3.1394 no . 2_755
N1 H2 3.1802 no . 2_755
N1 H14 2.9479 no . 4_545
N1 H15 3.4148 no . 4_545
N2 H7 3.1740 no . 4_454
N2 H20B 3.3976 no . 3_655
C1 H11B 3.4094 no . 2_745
C2 H11B 3.0593 no . 2_745
C2 H12C 3.1798 no . 2_745
C2 H22 3.5392 no . 1_545
C3 H11B 3.4883 no . 2_745
C3 H12A 3.5884 no . 4_444
C3 H12C 3.4011 no . 2_745
C3 H22 3.2947 no . 1_545
C4 H24 3.4882 no . 2_645
C5 H9 3.3658 no . 2_755
C5 H19B 3.2303 no . 4_545
C6 H9 3.5488 no . 2_755
C6 H10 3.4960 no . 1_565
C6 H10 3.5798 no . 2_755
C7 H10 3.5922 no . 1_565
C7 H10 3.3814 no . 2_755
C7 H15 3.4584 no . 4_545
C7 H19B 3.5843 no . 4_555
C7 H20C 3.4299 no . 4_555
C8 H2 3.3783 no . 2_755
C8 H10 3.2213 no . 2_755
C8 H15 3.1565 no . 4_545
C9 H7 3.4832 no . 1_545
C9 H10 3.2236 no . 2_755
C9 H15 3.4597 no . 4_545
C9 H19B 3.4059 no . 4_545
C10 H7 3.5817 no . 1_545
C10 H10 3.4413 no . 2_755
C10 H19B 3.0679 no . 4_545
C11 H2 3.5548 no . 2_755
C11 H12A 3.2792 no . 3_856
C11 H12B 3.0377 no . 1_565
C11 H14 3.3519 no . 4_545
C12 H2 3.2227 no . 2_755
C12 H3 3.5167 no . 2_755
C12 H11A 3.1460 no . 3_856
C12 H11B 3.2955 no . 1_545
C12 H12A 3.1880 no . 3_856
C12 H14 3.0485 no . 4_545
C13 H11C 3.1627 no . 4_454
C13 H12B 3.4871 no . 4_444
C13 H23 3.5421 no . 2_645
C13 H24 2.9534 no . 2_645
C14 H11C 3.2861 no . 4_454
C14 H12B 2.8763 no . 4_444
C14 H17 3.4035 no . 1_545
C14 H24 2.8395 no . 2_645
C15 H11C 3.2531 no . 4_454
C15 H12B 3.3277 no . 4_444
C15 H17 3.4293 no . 1_545
C15 H20C 3.4094 no . 1_545
C15 H24 3.3009 no . 2_645
C16 H7 3.2259 no . 4_454
C16 H11C 3.0936 no . 4_454
C17 H11C 2.9134 no . 4_454
C17 H14 3.4009 no . 1_565
C17 H25 3.0021 no . 2_655
C18 H11C 2.9513 no . 4_454
C18 H14 3.4406 no . 1_565
C18 H23 3.2967 no . 2_645
C18 H24 3.4592 no . 2_645
C18 H25 3.2147 no . 2_655
C19 H6 3.4921 no . 4_454
C19 H7 3.4882 no . 4_454
C19 H20B 3.3696 no . 3_655
C19 H20C 3.4401 no . 1_545
C19 H25 3.4229 no . 4_444
C19 H26 3.1312 no . 4_444
C20 H15 3.5837 no . 1_565
C20 H19C 3.2805 no . 1_565
C20 H20B 3.4807 no . 3_665
C21 H23 3.3050 no . 2_645
C22 H19A 3.1574 no . 4_555
C22 H20A 3.5803 no . 4_555
C22 H23 3.3770 no . 2_645
C22 H26 3.2986 no . 1_565
C23 H19A 3.1498 no . 4_555
C23 H20A 3.2443 no . 4_555
C23 H23 3.3947 no . 2_645
C23 H25 3.4089 no . 1_565
C24 H17 3.4549 no . 2_645
C24 H18 3.5992 no . 2_645
C24 H20A 2.9029 no . 4_555
C24 H22 3.2752 no . 2_645
C24 H23 3.3512 no . 2_645
C25 H17 3.2833 no . 2_645
C25 H18 3.5411 no . 2_645
C25 H19A 3.4613 no . 4_545
C25 H19C 3.3690 no . 4_545
C25 H20A 2.9597 no . 4_555
C25 H22 3.5793 no . 2_645
C25 H23 3.3251 no . 1_545
C25 H23 3.2709 no . 2_645
C26 H19A 3.3344 no . 4_545
C26 H19C 3.4124 no . 4_545
C26 H20A 3.3368 no . 4_555
C26 H22 3.3888 no . 1_545
C26 H23 3.2455 no . 2_645
H2 As1 3.2939 no . 1_545
H2 N1 3.1802 no . 2_745
H2 C8 3.3783 no . 2_745
H2 C11 3.5548 no . 2_745
H2 C12 3.2227 no . 2_745
H2 H6 3.1420 no . 1_545
H2 H9 3.5393 no . 2_745
H2 H11B 3.0762 no . 2_745
H2 H12A 3.5978 no . 2_745
H2 H12C 2.5453 no . 2_745
H3 As1 3.3542 no . 1_545
H3 C12 3.5167 no . 2_745
H3 H11A 3.3191 no . 4_444
H3 H12A 3.2540 no . 2_745
H3 H12A 3.0801 no . 4_444
H3 H12B 3.5969 no . 4_444
H3 H12C 2.9865 no . 2_745
H3 H18 3.0278 no . 1_545
H3 H22 3.2883 no . 1_545
H6 C19 3.4921 no . 4_555
H6 H2 3.1420 no . 1_565
H6 H10 3.0802 no . 1_565
H6 H19A 3.3297 no . 4_555
H6 H19B 3.0073 no . 4_555
H6 H20C 3.5907 no . 4_555
H7 N2 3.1740 no . 4_555
H7 C9 3.4832 no . 1_565
H7 C10 3.5817 no . 1_565
H7 C16 3.2259 no . 4_555
H7 C19 3.4882 no . 4_555
H7 H9 3.0909 no . 1_565
H7 H10 3.2685 no . 1_565
H7 H19B 2.9251 no . 4_555
H7 H20C 3.2899 no . 4_555
H9 C5 3.3658 no . 2_745
H9 C6 3.5488 no . 2_745
H9 H2 3.5393 no . 2_755
H9 H7 3.0909 no . 1_545
H9 H10 3.5917 no . 2_755
H9 H11B 2.8348 no . 1_545
H9 H11C 3.5717 no . 1_545
H10 C6 3.4960 no . 1_545
H10 C6 3.5798 no . 2_745
H10 C7 3.5922 no . 1_545
H10 C7 3.3814 no . 2_745
H10 C8 3.2213 no . 2_745
H10 C9 3.2236 no . 2_745
H10 C10 3.4413 no . 2_745
H10 H6 3.0802 no . 1_545
H10 H7 3.2685 no . 1_545
H10 H9 3.5917 no . 2_745
H10 H19B 3.2673 no . 4_545
H11A C12 3.1460 no . 3_856
H11A H3 3.3191 no . 4_545
H11A H12A 2.3849 no . 3_856
H11A H12B 3.1894 no . 1_565
H11A H12B 3.4342 no . 3_856
H11A H12C 3.2209 no . 3_856
H11A H14 3.3225 no . 4_545
H11B C1 3.4094 no . 2_755
H11B C2 3.0593 no . 2_755
H11B C3 3.4883 no . 2_755
H11B C12 3.2955 no . 1_565
H11B H2 3.0762 no . 2_755
H11B H9 2.8348 no . 1_565
H11B H12B 2.5402 no . 1_565
H11B H12C 3.2212 no . 1_565
H11C C13 3.1627 no . 4_555
H11C C14 3.2861 no . 4_555
H11C C15 3.2531 no . 4_555
H11C C16 3.0936 no . 4_555
H11C C17 2.9134 no . 4_555
H11C C18 2.9513 no . 4_555
H11C H9 3.5717 no . 1_565
H11C H12B 2.9076 no . 1_565
H11C H14 3.1671 no . 4_545
H11C H17 3.3311 no . 4_555
H11C H18 3.3927 no . 4_555
H12A C3 3.5884 no . 4_545
H12A C11 3.2792 no . 3_856
H12A C12 3.1880 no . 3_856
H12A H2 3.5978 no . 2_755
H12A H3 3.2540 no . 2_755
H12A H3 3.0801 no . 4_545
H12A H11A 2.3849 no . 3_856
H12A H12A 2.2764 no . 3_856
H12A H12C 3.5103 no . 3_856
H12A H14 3.0626 no . 4_545
H12B C11 3.0377 no . 1_545
H12B C13 3.4871 no . 4_545
H12B C14 2.8763 no . 4_545
H12B C15 3.3277 no . 4_545
H12B H3 3.5969 no . 4_545
H12B H11A 3.1894 no . 1_545
H12B H11A 3.4342 no . 3_856
H12B H11B 2.5402 no . 1_545
H12B H11C 2.9076 no . 1_545
H12B H14 2.6726 no . 4_545
H12B H15 3.4277 no . 4_545
H12C As1 3.1394 no . 2_745
H12C C2 3.1798 no . 2_755
H12C C3 3.4011 no . 2_755
H12C H2 2.5453 no . 2_755
H12C H3 2.9865 no . 2_755
H12C H11A 3.2209 no . 3_856
H12C H11B 3.2212 no . 1_545
H12C H12A 3.5103 no . 3_856
H14 N1 2.9479 no . 4_444
H14 C11 3.3519 no . 4_444
H14 C12 3.0485 no . 4_444
H14 C17 3.4009 no . 1_545
H14 C18 3.4406 no . 1_545
H14 H11A 3.3225 no . 4_444
H14 H11C 3.1671 no . 4_444
H14 H12A 3.0626 no . 4_444
H14 H12B 2.6726 no . 4_444
H14 H17 3.0121 no . 1_545
H14 H18 3.0866 no . 1_545
H14 H24 3.0238 no . 2_645
H15 N1 3.4148 no . 4_444
H15 C7 3.4584 no . 4_444
H15 C8 3.1565 no . 4_444
H15 C9 3.4597 no . 4_444
H15 C20 3.5837 no . 1_545
H15 H12B 3.4277 no . 4_444
H15 H17 3.0715 no . 1_545
H15 H20C 2.6395 no . 1_545
H17 C14 3.4035 no . 1_565
H17 C15 3.4293 no . 1_565
H17 C24 3.4549 no . 2_655
H17 C25 3.2833 no . 2_655
H17 H11C 3.3311 no . 4_454
H17 H14 3.0121 no . 1_565
H17 H15 3.0715 no . 1_565
H17 H24 2.9407 no . 2_655
H17 H25 2.5964 no . 2_655
H18 C24 3.5992 no . 2_655
H18 C25 3.5411 no . 2_655
H18 H3 3.0278 no . 1_565
H18 H11C 3.3927 no . 4_454
H18 H14 3.0866 no . 1_565
H18 H23 3.2832 no . 2_645
H18 H24 3.0924 no . 2_655
H18 H25 2.9752 no . 2_655
H19A C22 3.1574 no . 4_454
H19A C23 3.1498 no . 4_454
H19A C25 3.4613 no . 4_444
H19A C26 3.3344 no . 4_444
H19A H6 3.3297 no . 4_454
H19A H22 3.3061 no . 4_454
H19A H23 3.3127 no . 4_454
H19A H25 2.9549 no . 4_444
H19A H26 2.6976 no . 4_444
H19B C5 3.2303 no . 4_444
H19B C7 3.5843 no . 4_454
H19B C9 3.4059 no . 4_444
H19B C10 3.0679 no . 4_444
H19B H6 3.0073 no . 4_454
H19B H7 2.9251 no . 4_454
H19B H10 3.2673 no . 4_444
H19B H20C 3.5603 no . 1_545
H19B H26 3.1022 no . 4_444
H19C C20 3.2805 no . 1_545
H19C C25 3.3690 no . 4_444
H19C C26 3.4124 no . 4_444
H19C H20A 3.2810 no . 1_545
H19C H20B 3.5624 no . 1_545
H19C H20B 2.6979 no . 3_655
H19C H20C 2.5666 no . 1_545
H19C H25 3.0012 no . 4_444
H19C H26 3.0798 no . 4_444
H20A C22 3.5803 no . 4_454
H20A C23 3.2443 no . 4_454
H20A C24 2.9029 no . 4_454
H20A C25 2.9597 no . 4_454
H20A C26 3.3368 no . 4_454
H20A H19C 3.2810 no . 1_565
H20A H24 3.1921 no . 4_454
H20A H25 3.2874 no . 4_454
H20B N2 3.3976 no . 3_655
H20B C19 3.3696 no . 3_655
H20B C20 3.4807 no . 3_665
H20B H19C 3.5624 no . 1_565
H20B H19C 2.6979 no . 3_655
H20B H20B 3.5836 no . 3_655
H20B H20B 3.0025 no . 3_665
H20B H20C 3.2833 no . 3_665
H20B H25 3.5303 no . 2_655
H20C C7 3.4299 no . 4_454
H20C C15 3.4094 no . 1_565
H20C C19 3.4401 no . 1_565
H20C H6 3.5907 no . 4_454
H20C H7 3.2899 no . 4_454
H20C H15 2.6395 no . 1_565
H20C H19B 3.5603 no . 1_565
H20C H19C 2.5666 no . 1_565
H20C H20B 3.2833 no . 3_665
H22 C2 3.5392 no . 1_565
H22 C3 3.2947 no . 1_565
H22 C24 3.2752 no . 2_655
H22 C25 3.5793 no . 2_655
H22 C26 3.3888 no . 1_565
H22 H3 3.2883 no . 1_565
H22 H19A 3.3061 no . 4_555
H22 H24 3.1698 no . 2_655
H22 H26 2.7077 no . 1_565
H23 C13 3.5421 no . 2_655
H23 C18 3.2967 no . 2_655
H23 C21 3.3050 no . 2_655
H23 C22 3.3770 no . 2_655
H23 C23 3.3947 no . 2_655
H23 C24 3.3512 no . 2_655
H23 C25 3.3251 no . 1_565
H23 C25 3.2709 no . 2_655
H23 C26 3.2455 no . 2_655
H23 H18 3.2832 no . 2_655
H23 H19A 3.3127 no . 4_555
H23 H25 2.7439 no . 1_565
H23 H26 3.3519 no . 1_565
H24 C4 3.4882 no . 2_655
H24 C13 2.9534 no . 2_655
H24 C14 2.8395 no . 2_655
H24 C15 3.3009 no . 2_655
H24 C18 3.4592 no . 2_655
H24 H14 3.0238 no . 2_655
H24 H17 2.9407 no . 2_645
H24 H18 3.0924 no . 2_645
H24 H20A 3.1921 no . 4_555
H24 H22 3.1698 no . 2_645
H25 C17 3.0021 no . 2_645
H25 C18 3.2147 no . 2_645
H25 C19 3.4229 no . 4_545
H25 C23 3.4089 no . 1_545
H25 H17 2.5964 no . 2_645
H25 H18 2.9752 no . 2_645
H25 H19A 2.9549 no . 4_545
H25 H19C 3.0012 no . 4_545
H25 H20A 3.2874 no . 4_555
H25 H20B 3.5303 no . 2_645
H25 H23 2.7439 no . 1_545
H26 C19 3.1312 no . 4_545
H26 C22 3.2986 no . 1_545
H26 H19A 2.6976 no . 4_545
H26 H19B 3.1022 no . 4_545
H26 H19C 3.0798 no . 4_545
H26 H22 2.7077 no . 1_545
H26 H23 3.3519 no . 1_545

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

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



#==============================================================================
#     End of CIF
#==============================================================================
