# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_AI301_Low_Z
_database_code_depnum_ccdc_archive 'CCDC 2421864'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 As2 N4 O6'
_chemical_formula_sum            'C22 H24 As2 N4 O6'
_chemical_formula_weight         590.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6081(5)
_cell_length_b                   13.6629(4)
_cell_length_c                   12.7500(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.584(4)
_cell_angle_gamma                90
_cell_volume                     2473.57(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3547
_cell_measurement_theta_min      2.3752
_cell_measurement_theta_max      34.8222

_exptl_crystal_description       blocks
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   0.8222
_exptl_transmission_factor_max   0.9999
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.121
_exptl_absorpt_coefficient_mu    3.734
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7501
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.112
_diffrn_reflns_theta_max         69.052
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4517
_reflns_number_gt                3547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+9.5395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4517
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2014
_refine_ls_wR_factor_gt          0.1861
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.50045(6) 0.58845(6) 0.35618(6) 0.0686(3) Uani 1 1 d . . . . .
O4 O 0.5931(4) 0.6094(5) 0.2986(6) 0.111(2) Uani 1 1 d . . . . .
O5 O 0.5353(5) 0.6376(4) 0.4803(5) 0.110(2) Uani 1 1 d . . . . .
H5 H 0.492946 0.632060 0.512290 0.165 Uiso 1 1 calc R U . . .
O6 O 0.4758(4) 0.4723(4) 0.3622(4) 0.0857(16) Uani 1 1 d . . . . .
N1 N 0.5003(5) 0.8026(5) 0.2648(6) 0.091(2) Uani 1 1 d . . . . .
HA H 0.541793 0.760611 0.256300 0.110 Uiso 1 1 d R U . . .
HB H 0.500080 0.851291 0.221987 0.110 Uiso 1 1 d R U . . .
C1 C 0.3995(5) 0.6626(6) 0.2743(5) 0.0659(17) Uani 1 1 d . . . . .
C2 C 0.4131(5) 0.7588(6) 0.2424(6) 0.0709(18) Uani 1 1 d . . . . .
C3 C 0.3331(6) 0.8091(7) 0.1899(7) 0.090(3) Uani 1 1 d . . . . .
HE H 0.339106 0.873359 0.168261 0.108 Uiso 1 1 calc R U . . .
C4 C 0.2457(6) 0.7674(9) 0.1689(8) 0.105(3) Uani 1 1 d . . . . .
HF H 0.193609 0.803502 0.133343 0.126 Uiso 1 1 calc R U . . .
C5 C 0.2336(6) 0.6721(8) 0.2000(8) 0.099(3) Uani 1 1 d . . . . .
HD H 0.173979 0.643959 0.184969 0.119 Uiso 1 1 calc R U . . .
C6 C 0.3104(5) 0.6197(7) 0.2529(7) 0.081(2) Uani 1 1 d . . . . .
HC H 0.303272 0.555773 0.274648 0.097 Uiso 1 1 calc R U . . .
As2 As 0.98482(10) 0.38420(7) 0.10639(8) 0.1026(4) Uani 1 1 d . . . . .
O1 O 1.0047(9) 0.3778(5) -0.0138(6) 0.166(4) Uani 1 1 d . . . . .
O2 O 0.9583(7) 0.5008(5) 0.1348(6) 0.143(3) Uani 1 1 d . . . . .
H2 H 1.002559 0.536864 0.132242 0.215 Uiso 1 1 calc R U . . .
O3 O 0.8894(5) 0.3154(5) 0.1168(6) 0.119(2) Uani 1 1 d . . . . .
N2 N 0.9965(5) 0.2715(6) 0.3258(6) 0.100(2) Uani 1 1 d . . . . .
H2A H 1.002687 0.230757 0.378585 0.120 Uiso 1 1 d R U . . .
H2B H 0.973782 0.325489 0.343430 0.120 Uiso 1 1 d R U . . .
C7 C 1.0894(6) 0.3414(6) 0.2123(8) 0.086(2) Uani 1 1 d . . . . .
C8 C 1.1773(10) 0.3645(10) 0.1961(14) 0.152(6) Uani 1 1 d . . . . .
H8 H 1.181870 0.397292 0.133555 0.182 Uiso 1 1 calc R U . . .
C9 C 1.2559(14) 0.3403(17) 0.269(2) 0.224(16) Uani 1 1 d . . . . .
H9 H 1.314393 0.357111 0.257630 0.269 Uiso 1 1 calc R U . . .
C10 C 1.2508(10) 0.2914(13) 0.3607(17) 0.185(11) Uani 1 1 d . . . . .
H10 H 1.305889 0.274573 0.410703 0.221 Uiso 1 1 calc R U . . .
C11 C 1.1653(7) 0.2666(8) 0.3797(10) 0.125(4) Uani 1 1 d . . . . .
H11 H 1.162853 0.232189 0.441925 0.150 Uiso 1 1 calc R U . . .
C12 C 1.0821(5) 0.2923(6) 0.3071(7) 0.078(2) Uani 1 1 d . . . . .
N3 N 0.7610(4) 0.5558(5) 0.3960(6) 0.087(2) Uani 1 1 d . . . . .
H3 H 0.702745 0.570187 0.370411 0.104 Uiso 1 1 calc R U . . .
C13 C 0.8253(7) 0.5812(9) 0.3465(9) 0.124(4) Uani 1 1 d . . . . .
HP H 0.806163 0.614272 0.281186 0.149 Uiso 1 1 calc R U . . .
C14 C 0.9199(7) 0.5626(9) 0.3841(8) 0.117(4) Uani 1 1 d . . . . .
HO H 0.962994 0.584402 0.345964 0.140 Uiso 1 1 calc R U . . .
C15 C 0.9498(5) 0.5113(5) 0.4785(6) 0.0637(16) Uani 1 1 d . . . . .
C16 C 0.8814(6) 0.4849(7) 0.5298(7) 0.087(2) Uani 1 1 d . . . . .
HM H 0.898065 0.451132 0.594874 0.105 Uiso 1 1 calc R U . . .
C17 C 0.7885(6) 0.5071(7) 0.4872(8) 0.092(3) Uani 1 1 d . . . . .
HN H 0.743577 0.487265 0.523787 0.110 Uiso 1 1 calc R U . . .
N4 N 0.7259(9) 0.3981(8) 0.0587(7) 0.116(3) Uani 1 1 d . . . . .
C18 C 0.7158(11) 0.4934(11) 0.0584(15) 0.177(7) Uani 1 1 d . . . . .
HJ H 0.768747 0.533415 0.073919 0.212 Uiso 1 1 calc R U . . .
C19 C 0.6274(11) 0.5348(10) 0.0354(15) 0.177(7) Uani 1 1 d . . . . .
HK H 0.621758 0.602535 0.036354 0.212 Uiso 1 1 calc R U . . .
C20 C 0.5481(8) 0.4788(7) 0.0113(8) 0.101(3) Uani 1 1 d . . . . .
C21 C 0.5625(9) 0.3802(8) 0.0087(9) 0.111(3) Uani 1 1 d . . . . .
HH H 0.510998 0.338321 -0.008849 0.133 Uiso 1 1 calc R U . . .
C22 C 0.6518(11) 0.3420(9) 0.0318(10) 0.118(4) Uani 1 1 d . . . . .
HI H 0.659657 0.274688 0.028120 0.142 Uiso 1 1 calc R U . . .
HL H 0.786(10) 0.374(11) 0.085(12) 0.19(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 O6 1.634(5) . ?
As1 O5 1.685(6) . ?
As1 O4 1.709(6) . ?
As1 C1 1.889(7) . ?
O5 H5 0.8200 . ?
N1 C2 1.375(9) . ?
N1 HA 0.8600 . ?
N1 HB 0.8601 . ?
C1 C6 1.394(10) . ?
C1 C2 1.404(10) . ?
C2 C3 1.385(10) . ?
C3 C4 1.367(13) . ?
C3 HE 0.9300 . ?
C4 C5 1.385(14) . ?
C4 HF 0.9300 . ?
C5 C6 1.368(12) . ?
C5 HD 0.9300 . ?
C6 HC 0.9300 . ?
As2 O1 1.627(7) . ?
As2 O2 1.699(6) . ?
As2 O3 1.713(7) . ?
As2 C7 1.879(10) . ?
O2 H2 0.8200 . ?
N2 C12 1.357(10) . ?
N2 H2A 0.8609 . ?
N2 H2B 0.8607 . ?
C7 C8 1.384(12) . ?
C7 C12 1.407(12) . ?
C8 C9 1.34(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.36(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.37(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(12) . ?
C11 H11 0.9300 . ?
N3 C13 1.296(12) . ?
N3 C17 1.318(11) . ?
N3 H3 0.8600 . ?
C13 C14 1.376(12) . ?
C13 HP 0.9300 . ?
C14 C15 1.373(11) . ?
C14 HO 0.9300 . ?
C15 C16 1.365(10) . ?
C15 C15 1.472(13) 3_766 ?
C16 C17 1.372(11) . ?
C16 HM 0.9300 . ?
C17 HN 0.9300 . ?
N4 C22 1.305(15) . ?
N4 C18 1.311(16) . ?
N4 HL 0.92(15) . ?
C18 C19 1.376(17) . ?
C18 HJ 0.9300 . ?
C19 C20 1.362(17) . ?
C19 HK 0.9300 . ?
C20 C21 1.365(13) . ?
C20 C20 1.48(2) 3_665 ?
C21 C22 1.371(15) . ?
C21 HH 0.9300 . ?
C22 HI 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 As1 O5 111.4(3) . . ?
O6 As1 O4 112.9(3) . . ?
O5 As1 O4 104.0(4) . . ?
O6 As1 C1 113.2(3) . . ?
O5 As1 C1 109.3(3) . . ?
O4 As1 C1 105.5(3) . . ?
As1 O5 H5 109.5 . . ?
C2 N1 HA 109.3 . . ?
C2 N1 HB 109.9 . . ?
HA N1 HB 109.5 . . ?
C6 C1 C2 121.7(7) . . ?
C6 C1 As1 117.0(6) . . ?
C2 C1 As1 121.1(5) . . ?
N1 C2 C3 121.3(8) . . ?
N1 C2 C1 122.3(7) . . ?
C3 C2 C1 116.4(7) . . ?
C4 C3 C2 122.1(9) . . ?
C4 C3 HE 119.0 . . ?
C2 C3 HE 119.0 . . ?
C3 C4 C5 120.8(8) . . ?
C3 C4 HF 119.6 . . ?
C5 C4 HF 119.6 . . ?
C6 C5 C4 119.2(9) . . ?
C6 C5 HD 120.4 . . ?
C4 C5 HD 120.4 . . ?
C5 C6 C1 119.8(9) . . ?
C5 C6 HC 120.1 . . ?
C1 C6 HC 120.1 . . ?
O1 As2 O2 110.6(3) . . ?
O1 As2 O3 111.9(5) . . ?
O2 As2 O3 105.5(4) . . ?
O1 As2 C7 111.4(5) . . ?
O2 As2 C7 109.1(4) . . ?
O3 As2 C7 108.2(3) . . ?
As2 O2 H2 109.5 . . ?
C12 N2 H2A 110.0 . . ?
C12 N2 H2B 107.1 . . ?
H2A N2 H2B 109.1 . . ?
C8 C7 C12 119.8(12) . . ?
C8 C7 As2 116.6(10) . . ?
C12 C7 As2 123.5(6) . . ?
C9 C8 C7 120.8(18) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.5(18) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.5(18) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 120.7(15) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
N2 C12 C11 121.8(10) . . ?
N2 C12 C7 120.7(7) . . ?
C11 C12 C7 117.5(10) . . ?
C13 N3 C17 117.4(7) . . ?
C13 N3 H3 121.3 . . ?
C17 N3 H3 121.3 . . ?
N3 C13 C14 124.3(9) . . ?
N3 C13 HP 117.9 . . ?
C14 C13 HP 117.9 . . ?
C15 C14 C13 119.1(9) . . ?
C15 C14 HO 120.4 . . ?
C13 C14 HO 120.4 . . ?
C16 C15 C14 115.9(7) . . ?
C16 C15 C15 122.9(8) . 3_766 ?
C14 C15 C15 121.2(9) . 3_766 ?
C15 C16 C17 121.3(8) . . ?
C15 C16 HM 119.4 . . ?
C17 C16 HM 119.4 . . ?
N3 C17 C16 121.9(9) . . ?
N3 C17 HN 119.0 . . ?
C16 C17 HN 119.0 . . ?
C22 N4 C18 119.7(12) . . ?
C22 N4 HL 123(10) . . ?
C18 N4 HL 117(10) . . ?
N4 C18 C19 120.6(15) . . ?
N4 C18 HJ 119.7 . . ?
C19 C18 HJ 119.7 . . ?
C20 C19 C18 121.5(13) . . ?
C20 C19 HK 119.2 . . ?
C18 C19 HK 119.2 . . ?
C19 C20 C21 115.6(11) . . ?
C19 C20 C20 122.8(13) . 3_665 ?
C21 C20 C20 121.7(14) . 3_665 ?
C20 C21 C22 121.0(12) . . ?
C20 C21 HH 119.5 . . ?
C22 C21 HH 119.5 . . ?
N4 C22 C21 121.5(12) . . ?
N4 C22 HI 119.3 . . ?
C21 C22 HI 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 As1 C1 C6 16.6(7) . . . . ?
O5 As1 C1 C6 -108.2(6) . . . . ?
O4 As1 C1 C6 140.5(6) . . . . ?
O6 As1 C1 C2 -167.3(6) . . . . ?
O5 As1 C1 C2 67.9(7) . . . . ?
O4 As1 C1 C2 -43.4(7) . . . . ?
C6 C1 C2 N1 178.7(7) . . . . ?
As1 C1 C2 N1 2.8(11) . . . . ?
C6 C1 C2 C3 0.8(11) . . . . ?
As1 C1 C2 C3 -175.1(6) . . . . ?
N1 C2 C3 C4 -178.7(9) . . . . ?
C1 C2 C3 C4 -0.7(13) . . . . ?
C2 C3 C4 C5 0.1(16) . . . . ?
C3 C4 C5 C6 0.5(16) . . . . ?
C4 C5 C6 C1 -0.4(14) . . . . ?
C2 C1 C6 C5 -0.2(12) . . . . ?
As1 C1 C6 C5 175.9(7) . . . . ?
O1 As2 C7 C8 36.5(8) . . . . ?
O2 As2 C7 C8 -85.8(8) . . . . ?
O3 As2 C7 C8 159.9(7) . . . . ?
O1 As2 C7 C12 -146.5(7) . . . . ?
O2 As2 C7 C12 91.2(7) . . . . ?
O3 As2 C7 C12 -23.1(8) . . . . ?
C12 C7 C8 C9 0.4(18) . . . . ?
As2 C7 C8 C9 177.4(13) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C10 C11 C12 N2 -177.8(11) . . . . ?
C10 C11 C12 C7 2.1(15) . . . . ?
C8 C7 C12 N2 178.1(9) . . . . ?
As2 C7 C12 N2 1.3(11) . . . . ?
C8 C7 C12 C11 -1.8(13) . . . . ?
As2 C7 C12 C11 -178.7(6) . . . . ?
C17 N3 C13 C14 -1.5(19) . . . . ?
N3 C13 C14 C15 2(2) . . . . ?
C13 C14 C15 C16 -1.7(16) . . . . ?
C13 C14 C15 C15 179.4(11) . . . 3_766 ?
C14 C15 C16 C17 1.2(14) . . . . ?
C15 C15 C16 C17 -179.9(9) 3_766 . . . ?
C13 N3 C17 C16 0.9(15) . . . . ?
C15 C16 C17 N3 -0.8(15) . . . . ?
C22 N4 C18 C19 3(3) . . . . ?
N4 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C18 C19 C20 C20 178.5(16) . . . 3_665 ?
C19 C20 C21 C22 1.4(18) . . . . ?
C20 C20 C21 C22 -178.7(11) 3_665 . . . ?
C18 N4 C22 C21 -4(2) . . . . ?
C20 C21 C22 N4 1.2(18) . . . . ?

_refine_diff_density_max         1.566
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.087


####################################################################### 
# 
# 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_AI_301_1
_database_code_depnum_ccdc_archive 'CCDC 2421865'
loop_
_audit_author_name
_audit_author_address
'Aijaz Dar'
;University of Kashmir
India
;
_audit_update_record             
;
2025-02-06 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H24 As2 N4 O6'
_chemical_formula_sum            'C22 H24 As2 N4 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         590.29

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5090(11)
_cell_length_b                   13.7734(12)
_cell_length_c                   83.955(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.565(3)
_cell_angle_gamma                90
_cell_volume                     14437.(2)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.4639
_cell_measurement_theta_max      24.7930
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.089
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7152

_exptl_absorpt_coefficient_mu    2.823
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.79

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_type            'Bruker PHOTON II'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            135271
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -99
_diffrn_reflns_limit_l_max       80

_refine_special_details          
;
;

_reflns_number_total             25435
_reflns_number_gt                17417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.1086
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2348
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.194
_refine_ls_number_reflns         25435
_refine_ls_number_parameters     1837
_refine_ls_number_restraints     17
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+323.4109P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.841
_refine_diff_density_min         -1.272
_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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
"Bruker APEX4 v2022.1-0'(Bruker AXS Inc., 2022)"
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.1-0 (Bruker AXS Inc., 2023)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1_1 0.3992(9) 0.4553(8) 0.20588(12) 0.035(3) Uani d . . . 1 . .
H H1_1 0.419353 0.440013 0.215799 0.042000 Uiso calc U . R 1 . .
N N2_1 0.2329(8) 0.5763(7) 0.12638(12) 0.028(2) Uani d . . . 1 . .
H H2N_1 0.210059 0.590034 0.116509 0.033000 Uiso calc U . R 1 . .
C C1_1 0.3329(9) 0.5032(8) 0.17468(15) 0.026(3) Uani d . . . 1 . .
C C2_1 0.2675(9) 0.5206(8) 0.18710(14) 0.023(3) Uani d . . . 1 . .
H H2_1 0.199136 0.549585 0.185101 0.028000 Uiso calc U . R 1 . .
C C3_1 0.3028(11) 0.4954(9) 0.20226(15) 0.032(3) Uani d . . . 1 . .
H H3_1 0.256867 0.506863 0.210659 0.038000 Uiso calc U . R 1 . .
C C4_1 0.4645(11) 0.4389(11) 0.19395(17) 0.041(4) Uani d . . . 1 . .
H H4_1 0.532881 0.410698 0.196361 0.049000 Uiso calc U . R 1 . .
C C5_1 0.4341(12) 0.4621(10) 0.17832(17) 0.041(4) Uani d . . . 1 . .
H H5_1 0.481367 0.450361 0.170102 0.050000 Uiso calc U . R 1 . .
C C6_1 0.2994(9) 0.5278(9) 0.15793(15) 0.028(3) Uani d . . . 1 . .
C C7_1 0.3335(12) 0.4761(10) 0.14484(16) 0.039(3) Uani d . . . 1 . .
H H7_1 0.380818 0.422631 0.146525 0.047000 Uiso calc U . R 1 . .
C C8_1 0.2992(11) 0.5019(10) 0.12957(17) 0.039(3) Uani d . . . 1 . .
H H8_1 0.323537 0.465205 0.120923 0.047000 Uiso calc U . R 1 . .
C C9_1 0.2026(10) 0.6289(10) 0.13851(14) 0.032(3) Uani d . . . 1 . .
H H9_1 0.160344 0.685072 0.136233 0.039000 Uiso calc U . R 1 . .
C C10_1 0.2292(10) 0.6064(9) 0.15437(15) 0.030(3) Uani d . . . 1 . .
H H10_1 0.200779 0.643126 0.162699 0.036000 Uiso calc U . R 1 . .
N N1_2 0.7366(9) 0.5960(9) 0.20820(14) 0.041(3) Uani d . . . 1 . .
H H1_2 0.731109 0.619947 0.198470 0.049000 Uiso calc U . R 1 . .
N N2_2 0.7823(9) 0.4020(8) 0.28605(13) 0.036(3) Uani d . . . 1 . .
H H2N_2 0.792128 0.377242 0.295699 0.043000 Uiso calc U . R 1 . .
C C1_2 0.7556(10) 0.5189(9) 0.23894(16) 0.032(3) Uani d . . . 1 . .
C C2_2 0.7366(11) 0.6188(10) 0.23620(17) 0.040(3) Uani d . . . 1 . .
H H2_2 0.730072 0.661845 0.244927 0.048000 Uiso calc U . R 1 . .
C C3_2 0.7274(11) 0.6534(10) 0.22061(16) 0.037(3) Uani d . . . 1 . .
H H3_2 0.714064 0.720612 0.218851 0.045000 Uiso calc U . R 1 . .
C C4_2 0.7547(12) 0.4997(10) 0.21055(18) 0.046(4) Uani d . . . 1 . .
H H4_2 0.760923 0.458519 0.201569 0.055000 Uiso calc U . R 1 . .
C C5_2 0.7643(11) 0.4601(10) 0.22573(17) 0.040(3) Uani d . . . 1 . .
H H5_2 0.776905 0.392448 0.227081 0.048000 Uiso calc U . R 1 . .
C C6_2 0.7639(10) 0.4793(9) 0.25538(15) 0.029(3) Uani d . . . 1 . .
C C7_2 0.7483(10) 0.3787(10) 0.25814(16) 0.034(3) Uani d . . . 1 . .
H H7_2 0.731585 0.335856 0.249464 0.041000 Uiso calc U . R 1 . .
C C8_2 0.7577(11) 0.3440(10) 0.27351(16) 0.037(3) Uani d . . . 1 . .
H H8_2 0.746449 0.276829 0.275320 0.045000 Uiso calc U . R 1 . .
C C9_2 0.7918(12) 0.4967(11) 0.28379(18) 0.044(4) Uani d . . . 1 . .
H H9_2 0.803577 0.538113 0.292781 0.053000 Uiso calc U . R 1 . .
C C10_2 0.7850(12) 0.5366(10) 0.26879(17) 0.044(4) Uani d . . . 1 . .
H H10_2 0.794899 0.604500 0.267573 0.053000 Uiso calc U . R 1 . .
N N1_3 0.4922(9) 1.0796(8) 0.11853(14) 0.039(3) Uani d . . . 1 . .
H H1_3 0.505485 1.100034 0.128388 0.047000 Uiso calc U . R 1 . .
N N2_3 0.3902(8) 0.9089(8) 0.04024(13) 0.035(3) Uani d . . . 1 . .
H H2N_3 0.382515 0.886276 0.030435 0.042000 Uiso calc U . R 1 . .
C C1_3 0.4425(9) 1.0175(9) 0.08763(15) 0.029(3) Uani d . . . 1 . .
C C2_3 0.5058(12) 1.0994(10) 0.09073(17) 0.043(4) Uani d . . . 1 . .
H H2_3 0.532773 1.134630 0.082127 0.052000 Uiso calc U . R 1 . .
C C3_3 0.5296(12) 1.1296(10) 0.10622(17) 0.043(4) Uani d . . . 1 . .
H H3_3 0.572372 1.185776 0.108216 0.051000 Uiso calc U . R 1 . .
C C4_3 0.4364(11) 1.0009(10) 0.11572(16) 0.036(3) Uani d . . . 1 . .
H H4_3 0.413893 0.964591 0.124529 0.044000 Uiso calc U . R 1 . .
C C5_3 0.4086(11) 0.9680(10) 0.10048(16) 0.037(3) Uani d . . . 1 . .
H H5_3 0.365988 0.911259 0.098946 0.045000 Uiso calc U . R 1 . .
C C6_3 0.4219(9) 0.9806(9) 0.07092(16) 0.031(3) Uani d . . . 1 . .
C C7_3 0.4172(10) 0.8797(9) 0.06815(15) 0.032(3) Uani d . . . 1 . .
H H7_3 0.427143 0.834517 0.076667 0.038000 Uiso calc U . R 1 . .
C C8_3 0.3972(11) 0.8486(10) 0.05242(15) 0.036(3) Uani d . . . 1 . .
H H8_3 0.388422 0.781121 0.050425 0.043000 Uiso calc U . R 1 . .
C C9_3 0.3946(12) 1.0045(11) 0.04280(17) 0.042(4) Uani d . . . 1 . .
H H9_3 0.386059 1.047643 0.033979 0.050000 Uiso calc U . R 1 . .
C C10_3 0.4114(11) 1.0421(9) 0.05799(16) 0.036(3) Uani d . . . 1 . .
H H10_3 0.415753 1.110359 0.059526 0.043000 Uiso calc U . R 1 . .
N N1_4 0.8956(8) 0.6238(8) 0.04742(12) 0.035(3) Uani d . . . 1 . .
H H1_4 0.883562 0.646644 0.037684 0.042000 Uiso calc U . R 1 . .
N N2_4 0.9888(10) 0.4465(9) 0.12541(13) 0.043(3) Uani d . . . 1 . .
H H2N_4 0.998504 0.422804 0.135134 0.052000 Uiso calc U . R 1 . .
C C1_4 0.9332(12) 0.5551(10) 0.07797(15) 0.040(4) Uani d . . . 1 . .
C C2_4 0.9213(14) 0.4927(10) 0.06520(17) 0.053(4) Uani d . . . 1 . .
H H2_4 0.928412 0.424709 0.066875 0.063000 Uiso calc U . R 1 . .
C C3_4 0.8991(12) 0.5279(10) 0.05005(17) 0.043(4) Uani d . . . 1 . .
H H3_4 0.886127 0.484042 0.041409 0.052000 Uiso calc U . R 1 . .
C C4_4 0.9104(9) 0.6831(10) 0.05953(16) 0.033(3) Uani d . . . 1 . .
H H4_4 0.907929 0.750997 0.057518 0.039000 Uiso calc U . R 1 . .
C C5_4 0.9297(10) 0.6518(10) 0.07520(16) 0.034(3) Uani d . . . 1 . .
H H5_4 0.940021 0.696974 0.083707 0.041000 Uiso calc U . R 1 . .
C C6_4 0.9548(11) 0.5206(10) 0.09457(15) 0.034(3) Uani d . . . 1 . .
C C7_4 1.0228(12) 0.4373(10) 0.09774(17) 0.041(4) Uani d . . . 1 . .
H H7_4 1.058862 0.407093 0.089422 0.049000 Uiso calc U . R 1 . .
C C8_4 1.0342(11) 0.4025(10) 0.11322(17) 0.040(3) Uani d . . . 1 . .
H H8_4 1.075532 0.345487 0.115307 0.048000 Uiso calc U . R 1 . .
C C9_4 0.9290(11) 0.5261(10) 0.12280(16) 0.035(3) Uani d . . . 1 . .
H H9_4 0.897890 0.557340 0.131479 0.042000 Uiso calc U . R 1 . .
C C10_4 0.9123(10) 0.5628(9) 0.10775(15) 0.033(3) Uani d . . . 1 . .
H H10_4 0.869853 0.619600 0.106250 0.039000 Uiso calc U . R 1 . .
N N1_5 0.7357(9) -0.0471(8) 0.12623(14) 0.037(3) Uani d . . . 1 . .
H H1_5 0.717226 -0.062584 0.116263 0.044000 Uiso calc U . R 1 . .
N N2_5 0.8982(10) 0.0627(8) 0.20603(13) 0.037(3) Uani d . . . 1 . .
H H2N_5 0.918418 0.075958 0.216023 0.045000 Uiso calc U . R 1 . .
C C1_5 0.8015(10) -0.0046(9) 0.15773(15) 0.031(3) Uani d . . . 1 . .
C C2_5 0.8299(13) 0.0532(11) 0.14518(18) 0.052(4) Uani d . . . 1 . .
H H2_5 0.874401 0.108148 0.147359 0.062000 Uiso calc U . R 1 . .
C C3_5 0.7953(11) 0.0332(10) 0.12948(18) 0.041(4) Uani d . . . 1 . .
H H3_5 0.813369 0.075399 0.121111 0.050000 Uiso calc U . R 1 . .
C C4_5 0.7050(11) -0.1023(10) 0.13799(16) 0.035(3) Uani d . . . 1 . .
H H4_5 0.659054 -0.155930 0.135587 0.042000 Uiso calc U . R 1 . .
C C5_5 0.7380(9) -0.0837(9) 0.15370(15) 0.028(3) Uani d . . . 1 . .
H H5_5 0.716718 -0.126153 0.161845 0.033000 Uiso calc U . R 1 . .
C C6_5 0.8362(10) 0.0166(9) 0.17456(15) 0.030(3) Uani d . . . 1 . .
C C7_5 0.7728(11) -0.0083(10) 0.18681(16) 0.037(3) Uani d . . . 1 . .
H H7_5 0.707003 -0.041386 0.184557 0.045000 Uiso calc U . R 1 . .
C C8_5 0.8056(12) 0.0152(9) 0.20240(16) 0.037(3) Uani d . . . 1 . .
H H8_5 0.761586 -0.002575 0.210757 0.044000 Uiso calc U . R 1 . .
C C9_5 0.9572(13) 0.0886(11) 0.19450(17) 0.045(4) Uani d . . . 1 . .
H H9_5 1.020813 0.124316 0.197127 0.054000 Uiso calc U . R 1 . .
C C10_5 0.9317(10) 0.0664(10) 0.17842(17) 0.038(3) Uani d . . . 1 . .
H H10_5 0.977920 0.084654 0.170376 0.046000 Uiso calc U . R 1 . .
As As1_6 0.60000(10) 0.91422(9) 0.24985(2) 0.0272(3) Uani d . . . 1 . .
O O2_6 0.5251(8) 0.8984(7) 0.26622(11) 0.045(2) Uani d . . . 1 . .
O O3_6 0.7212(8) 0.8615(6) 0.25478(12) 0.047(3) Uani d . . . 1 . .
H H3O_6 0.751614 0.891136 0.262546 0.071000 Uiso calc U . R 1 . .
O O1_6 0.6129(7) 1.0287(6) 0.24488(11) 0.033(2) Uani d . . . 1 . .
N N1_6 0.5083(9) 0.7026(8) 0.25126(13) 0.039(3) Uani d . . . 1 . .
H H1A_6 0.487459 0.642454 0.252754 0.047000 Uiso calc U . R 1 . .
H H1B_6 0.533668 0.737587 0.259411 0.047000 Uiso calc U . R 1 . .
C C1_6 0.5348(9) 0.8394(8) 0.23305(15) 0.026(3) Uani d . . . 1 . .
C C2_6 0.5012(9) 0.7422(9) 0.23608(14) 0.027(3) Uani d . . . 1 . .
C C3_6 0.4608(10) 0.6883(9) 0.22268(15) 0.030(3) Uani d . . . 1 . .
H H3_6 0.440477 0.622543 0.224062 0.036000 Uiso calc U . R 1 . .
C C4_6 0.4505(11) 0.7289(10) 0.20772(15) 0.037(3) Uani d . . . 1 . .
H H4_6 0.421945 0.690841 0.199024 0.045000 Uiso calc U . R 1 . .
C C5_6 0.4812(11) 0.8257(9) 0.20498(16) 0.035(3) Uani d . . . 1 . .
H H5_6 0.472223 0.853877 0.194655 0.042000 Uiso calc U . R 1 . .
C C6_6 0.5252(10) 0.8785(9) 0.21795(15) 0.030(3) Uani d . . . 1 . .
H H6_6 0.549112 0.942954 0.216328 0.036000 Uiso calc U . R 1 . .
As As1_7 0.61321(10) 0.11437(9) 0.00404(2) 0.0272(3) Uani d . . . 1 . .
O O1_7 0.4884(7) 0.1123(6) 0.00958(11) 0.034(2) Uani d . . . 1 . .
O O2_7 0.6251(7) 0.1767(6) -0.01314(10) 0.036(2) Uani d . . . 1 . .
O O3_7 0.6620(7) 0.0004(6) 0.00126(11) 0.036(2) Uani d . . . 1 . .
H H3O_7 0.610907 -0.037746 -0.000983 0.044000 Uiso calc U . R 1 . .
N N1_7 0.8301(10) 0.2287(9) 0.00228(14) 0.048(3) Uani d . . . 1 . .
H H1A_7 0.790507 0.203288 -0.005694 0.057000 Uiso calc U . R 1 . .
H H1B_7 0.889560 0.259698 0.000418 0.057000 Uiso calc U . R 1 . .
C C1_7 0.7062(10) 0.1717(8) 0.02044(15) 0.029(3) Uani d . . . 1 . .
C C2_7 0.7999(10) 0.2203(9) 0.01716(15) 0.031(3) Uani d . . . 1 . .
C C3_7 0.8616(11) 0.2592(9) 0.03062(18) 0.039(4) Uani d . . . 1 . .
H H3_7 0.925041 0.295255 0.029156 0.046000 Uiso calc U . R 1 . .
C C4_7 0.8275(13) 0.2435(10) 0.04585(18) 0.048(4) Uani d . . . 1 . .
H H4_7 0.869681 0.268620 0.054716 0.057000 Uiso calc U . R 1 . .
C C5_7 0.7334(13) 0.1923(9) 0.04876(16) 0.040(4) Uani d . . . 1 . .
H H5_7 0.712391 0.180914 0.059278 0.048000 Uiso calc U . R 1 . .
C C6_7 0.6750(12) 0.1602(10) 0.03586(15) 0.038(3) Uani d . . . 1 . .
H H6_7 0.609183 0.128096 0.037387 0.045000 Uiso calc U . R 1 . .
As As1_8 0.11328(10) 0.38453(9) -0.00405(2) 0.0289(3) Uani d . . . 1 . .
O O3_8 0.1444(7) 0.4988(6) -0.01046(11) 0.035(2) Uani d . . . 1 . .
H H3O_8 0.129640 0.539700 -0.003503 0.052000 Uiso calc U . R 1 . .
O O2_8 0.1519(7) 0.3109(6) -0.01907(10) 0.035(2) Uani d . . . 1 . .
O O1_8 -0.0161(6) 0.3795(6) -0.00117(11) 0.037(2) Uani d . . . 1 . .
N N1_8 0.3384(8) 0.2707(8) 0.00162(13) 0.034(3) Uani d . . . 1 . .
H H1A_8 0.400676 0.240818 0.002320 0.041000 Uiso calc U . R 1 . .
H H1B_8 0.306357 0.282720 -0.007807 0.041000 Uiso calc U . R 1 . .
C C1_8 0.1927(9) 0.3529(9) 0.01498(15) 0.028(3) Uani d . . . 1 . .
C C2_8 0.2909(10) 0.2987(9) 0.01528(14) 0.028(3) Uani d . . . 1 . .
C C3_8 0.3432(9) 0.2789(9) 0.03027(16) 0.030(3) Uani d . . . 1 . .
H H3_8 0.407745 0.242329 0.030832 0.036000 Uiso calc U . R 1 . .
C C4_8 0.3026(12) 0.3115(10) 0.04396(17) 0.040(3) Uani d . . . 1 . .
H H4_8 0.340192 0.298210 0.053900 0.047000 Uiso calc U . R 1 . .
C C5_8 0.2066(12) 0.3641(9) 0.04374(17) 0.040(4) Uani d . . . 1 . .
H H5_8 0.177991 0.385668 0.053346 0.048000 Uiso calc U . R 1 . .
C C6_8 0.1565(11) 0.3830(9) 0.02947(15) 0.033(3) Uani d . . . 1 . .
H H6_8 0.091982 0.419506 0.029274 0.040000 Uiso calc U . R 1 . .
As As1_9 0.72139(10) 0.61073(9) 0.16405(2) 0.0261(3) Uani d . . . 1 . .
O O1_9 0.8414(6) 0.6148(6) 0.15698(11) 0.034(2) Uani d . . . 1 . .
O O2_9 0.7144(7) 0.6795(6) 0.18071(10) 0.033(2) Uani d . . . 1 . .
O O3_9 0.6868(7) 0.4950(6) 0.16946(11) 0.036(2) Uani d . . . 1 . .
H H3O_9 0.742440 0.461312 0.171040 0.043000 Uiso calc U . R 1 . .
N N1_9 0.4965(9) 0.7187(8) 0.16782(12) 0.034(3) Uani d . . . 1 . .
H H1A_9 0.435641 0.746039 0.170044 0.041000 Uiso calc U . R 1 . .
H H1B_9 0.542061 0.699471 0.175590 0.041000 Uiso calc U . R 1 . .
C C1_9 0.6147(9) 0.6561(8) 0.14854(14) 0.023(3) Uani d . . . 1 . .
C C2_9 0.5201(8) 0.7061(8) 0.15238(14) 0.018(2) Uani d . . . 1 . .
C C3_9 0.4505(9) 0.7353(8) 0.13959(16) 0.030(3) Uani d . . . 1 . .
H H3_9 0.387457 0.770143 0.141754 0.035000 Uiso calc U . R 1 . .
C C4_9 0.4700(11) 0.7154(9) 0.12406(16) 0.038(3) Uani d . . . 1 . .
H H4_9 0.421144 0.736397 0.115646 0.045000 Uiso calc U . R 1 . .
C C5_9 0.5647(12) 0.6626(10) 0.12055(17) 0.040(3) Uani d . . . 1 . .
H H5_9 0.577989 0.646021 0.109867 0.048000 Uiso calc U . R 1 . .
C C6_9 0.6340(10) 0.6371(10) 0.13265(16) 0.037(3) Uani d . . . 1 . .
H H6_9 0.698484 0.605104 0.130327 0.044000 Uiso calc U . R 1 . .
As As1_10 0.21627(10) 0.89746(9) 0.17081(2) 0.0268(3) Uani d . . . 1 . .
O O1_10 0.3432(6) 0.8762(6) 0.16772(11) 0.036(2) Uani d . . . 1 . .
O O2_10 0.1691(7) 0.8328(6) 0.18608(10) 0.037(2) Uani d . . . 1 . .
O O3_10 0.2030(6) 1.0174(6) 0.17601(11) 0.032(2) Uani d . . . 1 . .
H H3O_10 0.255129 1.049187 0.172894 0.039000 Uiso calc U . R 1 . .
N N1_10 -0.0159(8) 0.7865(7) 0.16522(13) 0.033(3) Uani d . . . 1 . .
H H1A_10 0.014088 0.796733 0.174835 0.040000 Uiso calc U . R 1 . .
H H1B_10 -0.076910 0.754761 0.164038 0.040000 Uiso calc U . R 1 . .
C C1_10 0.1281(10) 0.8705(8) 0.15222(15) 0.029(3) Uani d . . . 1 . .
C C2_10 0.0314(12) 0.8191(10) 0.15241(16) 0.038(3) Uani d . . . 1 . .
C C3_10 -0.0243(11) 0.8008(10) 0.13733(17) 0.039(3) Uani d . . . 1 . .
H H3_10 -0.088423 0.763613 0.136937 0.046000 Uiso calc U . R 1 . .
C C4_10 0.0124(13) 0.8355(11) 0.12350(19) 0.049(4) Uani d . . . 1 . .
H H4_10 -0.028954 0.825766 0.113753 0.059000 Uiso calc U . R 1 . .
C C5_10 0.1095(13) 0.8850(11) 0.12334(17) 0.046(4) Uani d . . . 1 . .
H H5_10 0.136160 0.906605 0.113603 0.056000 Uiso calc U . R 1 . .
C C6_10 0.1659(12) 0.9018(9) 0.13777(17) 0.040(3) Uani d . . . 1 . .
H H6_10 0.232152 0.935626 0.137857 0.048000 Uiso calc U . R 1 . .
As As1_11 -0.02827(10) 0.39500(9) 0.16943(2) 0.0274(3) Uani d . . . 1 . .
O O1_11 -0.1521(7) 0.3818(6) 0.17512(11) 0.037(2) Uani d . . . 1 . .
O O2_11 -0.0141(8) 0.3462(7) 0.15103(11) 0.047(3) Uani d . . . 1 . .
O O3_11 0.0064(6) 0.5155(6) 0.16880(11) 0.034(2) Uani d . . . 1 . .
H H3O_11 -0.048128 0.548811 0.166202 0.041000 Uiso calc U . R 1 . .
N N1_11 0.1956(9) 0.2836(8) 0.16459(12) 0.038(3) Uani d . . . 1 . .
H H1A_11 0.156003 0.307817 0.156524 0.045000 Uiso calc U . R 1 . .
H H1B_11 0.255914 0.253513 0.162880 0.045000 Uiso calc U . R 1 . .
C C1_11 0.0715(10) 0.3378(8) 0.18444(14) 0.024(3) Uani d . . . 1 . .
C C2_11 0.1634(10) 0.2928(8) 0.17991(15) 0.026(3) Uani d . . . 1 . .
C C3_11 0.2364(10) 0.2569(8) 0.19260(14) 0.025(3) Uani d . . . 1 . .
H H3_11 0.299980 0.224671 0.189901 0.030000 Uiso calc U . R 1 . .
C C4_11 0.2170(9) 0.2679(8) 0.20840(15) 0.025(3) Uani d . . . 1 . .
H H4_11 0.267239 0.245339 0.216516 0.030000 Uiso calc U . R 1 . .
C C5_11 0.1221(12) 0.3127(10) 0.21233(16) 0.040(4) Uani d . . . 1 . .
H H5_11 0.107058 0.319590 0.223225 0.048000 Uiso calc U . R 1 . .
C C6_11 0.0494(10) 0.3473(10) 0.20053(17) 0.038(3) Uani d . . . 1 . .
H H6_11 -0.015188 0.377376 0.203334 0.046000 Uiso calc U . R 1 . .
As As1_12 0.75191(10) 0.92370(9) 0.08264(2) 0.0288(3) Uani d . . . 1 . .
O O1_12 0.7523(7) 1.0411(6) 0.07817(12) 0.040(2) Uani d . . . 1 . .
O O2_12 0.6770(7) 0.8942(6) 0.09805(11) 0.039(2) Uani d . . . 1 . .
O O3_12 0.8776(8) 0.8828(7) 0.08840(11) 0.045(2) Uani d . . . 1 . .
H H3O_12 0.923354 0.922196 0.085360 0.054000 Uiso calc U . R 1 . .
N N1_12 0.6738(8) 0.7058(7) 0.08190(13) 0.033(3) Uani d . . . 1 . .
H H1A_12 0.656587 0.644141 0.082751 0.040000 Uiso calc U . R 1 . .
H H1B_12 0.695882 0.738902 0.090448 0.040000 Uiso calc U . R 1 . .
C C1_12 0.6952(9) 0.8492(9) 0.06519(15) 0.028(3) Uani d . . . 1 . .
C C2_12 0.6662(10) 0.7501(9) 0.06732(16) 0.031(3) Uani d . . . 1 . .
C C3_12 0.6309(10) 0.6979(11) 0.05353(17) 0.041(4) Uani d . . . 1 . .
H H3_12 0.611398 0.631548 0.054356 0.049000 Uiso calc U . R 1 . .
C C4_12 0.6247(11) 0.7431(12) 0.03882(18) 0.044(4) Uani d . . . 1 . .
H H4_12 0.600980 0.706320 0.029697 0.053000 Uiso calc U . R 1 . .
C C5_12 0.6517(11) 0.8406(11) 0.03680(18) 0.043(4) Uani d . . . 1 . .
H H5_12 0.645399 0.870239 0.026567 0.052000 Uiso calc U . R 1 . .
C C6_12 0.6875(9) 0.8919(10) 0.05004(16) 0.032(3) Uani d . . . 1 . .
H H6_12 0.707664 0.957918 0.048913 0.038000 Uiso calc U . R 1 . .
As As1_13 0.25382(10) 0.61592(9) 0.08292(2) 0.0265(3) Uani d . . . 1 . .
O O1_13 0.2536(8) 0.4967(6) 0.07850(11) 0.040(2) Uani d . . . 1 . .
O O2_13 0.1801(7) 0.6465(6) 0.09866(10) 0.035(2) Uani d . . . 1 . .
O O3_13 0.3825(7) 0.6557(6) 0.08775(10) 0.034(2) Uani d . . . 1 . .
H H3O_13 0.425843 0.610223 0.086477 0.041000 Uiso calc U . R 1 . .
N N1_13 0.1714(9) 0.8320(8) 0.08152(13) 0.037(3) Uani d . . . 1 . .
H H1A_13 0.154666 0.893873 0.082152 0.044000 Uiso calc U . R 1 . .
H H1B_13 0.193585 0.799943 0.090171 0.044000 Uiso calc U . R 1 . .
C C1_13 0.1964(9) 0.6869(9) 0.06531(14) 0.025(3) Uani d . . . 1 . .
C C2_13 0.1628(9) 0.7850(9) 0.06691(15) 0.026(3) Uani d . . . 1 . .
C C3_13 0.1278(10) 0.8344(10) 0.05304(16) 0.037(3) Uani d . . . 1 . .
H H3_13 0.109312 0.901083 0.053733 0.044000 Uiso calc U . R 1 . .
C C4_13 0.1191(11) 0.7891(9) 0.03828(15) 0.033(3) Uani d . . . 1 . .
H H4_13 0.091931 0.823729 0.029126 0.040000 Uiso calc U . R 1 . .
C C5_13 0.1505(11) 0.6924(10) 0.03692(16) 0.037(3) Uani d . . . 1 . .
H H5_13 0.145657 0.661252 0.026804 0.044000 Uiso calc U . R 1 . .
C C6_13 0.1891(10) 0.6417(9) 0.05048(15) 0.029(3) Uani d . . . 1 . .
H H6_13 0.210570 0.575844 0.049563 0.034000 Uiso calc U . R 1 . .
As As1_14 0.47069(10) 0.10326(9) 0.16147(2) 0.0279(3) Uani d . . . 1 . .
O O1_14 0.3415(7) 0.1201(6) 0.16156(11) 0.038(2) Uani d . . . 1 . .
O O2_14 0.5270(8) 0.1582(7) 0.14591(11) 0.051(3) Uani d . . . 1 . .
O O3_14 0.4931(8) -0.0180(6) 0.15895(13) 0.050(3) Uani d . . . 1 . .
H H3O_14 0.472981 -0.048582 0.166882 0.060000 Uiso calc U . R 1 . .
N N1_14 0.6880(8) 0.2312(8) 0.16817(14) 0.038(3) Uani d . . . 1 . .
H H1A_14 0.746663 0.266477 0.169180 0.046000 Uiso calc U . R 1 . .
H H1B_14 0.662203 0.213117 0.158639 0.046000 Uiso calc U . R 1 . .
C C1_14 0.5432(10) 0.1472(9) 0.18048(14) 0.027(3) Uani d . . . 1 . .
C C2_14 0.6380(12) 0.2051(10) 0.18112(16) 0.040(4) Uani d . . . 1 . .
C C3_14 0.6782(10) 0.2336(9) 0.19651(16) 0.034(3) Uani d . . . 1 . .
H H3_14 0.739520 0.274399 0.197349 0.040000 Uiso calc U . R 1 . .
C C4_14 0.6349(12) 0.2062(9) 0.20998(16) 0.040(4) Uani d . . . 1 . .
H H4_14 0.666762 0.225950 0.220035 0.048000 Uiso calc U . R 1 . .
C C5_14 0.5412(13) 0.1476(10) 0.20922(17) 0.045(4) Uani d . . . 1 . .
H H5_14 0.509788 0.126893 0.218660 0.054000 Uiso calc U . R 1 . .
C C6_14 0.4983(10) 0.1222(9) 0.19465(16) 0.035(3) Uani d . . . 1 . .
H H6_14 0.433947 0.085319 0.194058 0.042000 Uiso calc U . R 1 . .
As As1_15 0.52706(11) 0.42510(9) 0.08492(2) 0.0294(3) Uani d . . . 1 . .
O O1_15 0.5327(7) 0.5438(6) 0.08101(11) 0.035(2) Uani d . . . 1 . .
O O2_15 0.5562(9) 0.3597(6) 0.06839(11) 0.047(3) Uani d . . . 1 . .
O O3_15 0.4006(7) 0.3946(7) 0.09001(12) 0.050(3) Uani d . . . 1 . .
H H3O_15 0.356208 0.407843 0.082392 0.075000 Uiso calc U . R 1 . .
N N1_15 0.7559(9) 0.3229(9) 0.08566(14) 0.051(4) Uani d . . D 1 . .
H H1A_15 0.718434 0.342819 0.077064 0.062000 Uiso calc U . DR 1 . .
H H1B_15 0.817908 0.293772 0.084770 0.062000 Uiso calc U . DR 1 . .
C C1_15 0.6213(10) 0.3825(9) 0.10211(15) 0.029(3) Uani d . . . 1 . .
C C2_15 0.7177(10) 0.3373(9) 0.10049(14) 0.030(3) Uani d . . D 1 . .
C C3_15 0.7778(11) 0.3066(10) 0.11397(15) 0.035(3) Uani d . . . 1 . .
H H3_15 0.844031 0.274059 0.112980 0.042000 Uiso calc U . R 1 . .
C C4_15 0.7404(12) 0.3239(9) 0.12898(16) 0.037(3) Uani d . . . 1 . .
H H4_15 0.781149 0.301498 0.138179 0.044000 Uiso calc U . R 1 . .
C C5_15 0.6473(13) 0.3718(11) 0.13080(18) 0.047(4) Uani d . . . 1 . .
H H5_15 0.624807 0.386975 0.141111 0.057000 Uiso calc U . R 1 . .
C C6_15 0.5857(12) 0.3979(10) 0.11716(16) 0.042(4) Uani d . . . 1 . .
H H6_15 0.517650 0.427054 0.118184 0.051000 Uiso calc U . R 1 . .
As As1_16 0.10392(11) 0.59324(8) 0.24947(2) 0.0296(3) Uani d . . . 1 . .
O O1_16 0.1158(7) 0.4777(6) 0.24509(12) 0.042(2) Uani d . . . 1 . .
O O2_16 0.0285(9) 0.6146(7) 0.26548(12) 0.055(3) Uani d . . . 1 . .
O O3_16 0.2254(7) 0.6449(6) 0.25403(13) 0.048(3) Uani d . . . 1 . .
H H3O_16 0.255362 0.616556 0.261965 0.072000 Uiso calc U . R 1 . .
N N1_16 0.0118(9) 0.8060(8) 0.25013(14) 0.037(3) Uani d . . . 1 . .
H H1A_16 -0.006039 0.867292 0.251317 0.045000 Uiso calc U . R 1 . .
H H1B_16 0.037193 0.772174 0.258409 0.045000 Uiso calc U . R 1 . .
C C1_16 0.0337(10) 0.6679(8) 0.23261(15) 0.031(3) Uani d . . . 1 . .
C C2_16 0.0002(10) 0.7632(9) 0.23529(15) 0.028(3) Uani d . . . 1 . .
C C3_16 -0.0397(11) 0.8159(10) 0.22216(16) 0.041(4) Uani d . . . 1 . .
H H3_16 -0.062885 0.880925 0.223467 0.049000 Uiso calc U . R 1 . .
C C4_16 -0.0458(12) 0.7736(11) 0.20700(17) 0.045(4) Uani d . . . 1 . .
H H4_16 -0.073599 0.810273 0.198092 0.054000 Uiso calc U . R 1 . .
C C5_16 -0.0124(11) 0.6796(10) 0.20474(16) 0.037(3) Uani d . . . 1 . .
H H5_16 -0.016289 0.652425 0.194320 0.045000 Uiso calc U . R 1 . .
C C6_16 0.0266(10) 0.6254(9) 0.21746(16) 0.034(3) Uani d . . . 1 . .
H H2_16 0.048319 0.560014 0.216033 0.041000 Uiso calc U . R 1 . .
As As1_17 0.02457(11) 0.11491(9) 0.08318(2) 0.0303(3) Uani d . . . 1 . .
O O3_17 -0.0999(7) 0.1494(6) 0.08834(12) 0.040(2) Uani d . . . 1 . .
H H3O_17 -0.145145 0.136633 0.080827 0.060000 Uiso calc U . R 1 . .
O O2_17 0.0525(7) 0.1785(7) 0.06645(11) 0.041(2) Uani d . . . 1 . .
O O1_17 0.0274(7) -0.0033(6) 0.07958(12) 0.041(2) Uani d . . . 1 . .
N N1_17 0.2534(9) 0.2321(7) 0.08327(13) 0.034(3) Uani d . . . 1 . .
H H1A_17 0.216470 0.217194 0.074348 0.040000 Uiso calc U . R 1 . .
H H1B_17 0.314991 0.262759 0.082947 0.040000 Uiso calc U . R 1 . .
C C1_17 0.1188(9) 0.1588(8) 0.10020(15) 0.025(3) Uani d . . . 1 . .
C C2_17 0.2143(11) 0.2070(9) 0.09801(16) 0.034(3) Uani d . . . 1 . .
C C3_17 0.2792(11) 0.2334(9) 0.11167(15) 0.033(3) Uani d . . . 1 . .
H H3_17 0.343044 0.269255 0.110447 0.039000 Uiso calc U . R 1 . .
C C4_17 0.2517(12) 0.2084(11) 0.12667(17) 0.042(4) Uani d . . . 1 . .
H H4_17 0.297642 0.224962 0.135698 0.051000 Uiso calc U . R 1 . .
C C5_17 0.1579(12) 0.1595(10) 0.12867(17) 0.040(3) Uani d . . . 1 . .
H H5_17 0.137712 0.143354 0.139062 0.048000 Uiso calc U . R 1 . .
C C6_17 0.0930(11) 0.1337(9) 0.11534(16) 0.034(3) Uani d . . . 1 . .
H H6_17 0.029306 0.097999 0.116709 0.041000 Uiso calc U . R 1 . .
N N1_18 0.5440(9) 0.4462(8) 0.04116(13) 0.036(3) Uani d . . . 1 . .
H H1_18 0.554118 0.432114 0.051371 0.043000 Uiso calc U . R 1 . .
C C1_18 0.5099(10) 0.4907(9) 0.00889(15) 0.028(3) Uani d . . . 1 . .
C C2_18 0.4432(11) 0.5247(11) 0.01975(16) 0.043(4) Uani d . . . 1 . .
H H2_18 0.383308 0.563618 0.016356 0.051000 Uiso calc U . R 1 . .
C C3_18 0.4624(11) 0.5027(11) 0.03579(17) 0.043(4) Uani d . . . 1 . .
H H3_18 0.415921 0.528680 0.043250 0.051000 Uiso calc U . R 1 . .
C C4_18 0.6074(11) 0.4129(12) 0.03083(17) 0.046(4) Uani d . . . 1 . .
H H4_18 0.666716 0.374128 0.034511 0.055000 Uiso calc U . R 1 . .
C C5_18 0.5924(11) 0.4317(11) 0.01460(17) 0.045(4) Uani d . . . 1 . .
H H5_18 0.639314 0.403685 0.007398 0.054000 Uiso calc U . R 1 . .
N N1_19 0.0370(10) 0.0848(9) 0.03955(14) 0.046(3) Uani d . . . 1 . .
H H1N_19 0.043240 0.108449 0.049308 0.055000 Uiso calc U . R 1 . .
C C1_19 -0.0441(12) 0.0286(11) 0.03511(17) 0.044(4) Uani d . . . 1 . .
H H1_19 -0.092611 0.010422 0.042854 0.053000 Uiso calc U . R 1 . .
C C2_19 -0.0624(11) -0.0053(10) 0.01976(16) 0.037(3) Uani d . . . 1 . .
H H2_19 -0.123884 -0.043804 0.017053 0.044000 Uiso calc U . R 1 . .
C C3_19 0.0077(10) 0.0163(9) 0.00838(15) 0.030(3) Uani d . . . 1 . .
C C4_19 0.0958(13) 0.0732(12) 0.01359(18) 0.055(4) Uani d U . . 1 . .
H H4_19 0.147410 0.089897 0.006218 0.067000 Uiso calc U . R 1 . .
C C5_19 0.1098(13) 0.1058(13) 0.02918(19) 0.058(4) Uani d U . . 1 . .
H H5_19 0.171238 0.143010 0.032454 0.070000 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1_1 C3_1 . 1.345(17) ?
N1_1 C4_1 . 1.350(17) ?
N1_1 H1_1 . 0.880000 ?
N2_1 C9_1 . 1.324(16) ?
N2_1 C8_1 . 1.335(16) ?
N2_1 H2N_1 . 0.880000 ?
C1_1 C2_1 . 1.386(17) ?
C1_1 C5_1 . 1.402(18) ?
C1_1 C6_1 . 1.481(17) ?
C2_1 C3_1 . 1.365(17) ?
C2_1 H2_1 . 0.950000 ?
C3_1 H3_1 . 0.950000 ?
C4_1 C5_1 . 1.381(19) ?
C4_1 H4_1 . 0.950000 ?
C5_1 H5_1 . 0.950000 ?
C6_1 C7_1 . 1.399(18) ?
C6_1 C10_1 . 1.413(17) ?
C7_1 C8_1 . 1.373(18) ?
C7_1 H7_1 . 0.950000 ?
C8_1 H8_1 . 0.950000 ?
C9_1 C10_1 . 1.387(17) ?
C9_1 H9_1 . 0.950000 ?
C10_1 H10_1 . 0.950000 ?
N1_2 C3_2 . 1.319(17) ?
N1_2 C4_2 . 1.359(18) ?
N1_2 H1_2 . 0.880000 ?
N2_2 C9_2 . 1.326(17) ?
N2_2 C8_2 . 1.341(17) ?
N2_2 H2N_2 . 0.880000 ?
C1_2 C5_2 . 1.383(18) ?
C1_2 C2_2 . 1.412(18) ?
C1_2 C6_2 . 1.482(18) ?
C2_2 C3_2 . 1.391(19) ?
C2_2 H2_2 . 0.950000 ?
C3_2 H3_2 . 0.950000 ?
C4_2 C5_2 . 1.385(19) ?
C4_2 H4_2 . 0.950000 ?
C5_2 H5_2 . 0.950000 ?
C6_2 C10_2 . 1.387(18) ?
C6_2 C7_2 . 1.421(18) ?
C7_2 C8_2 . 1.374(18) ?
C7_2 H7_2 . 0.950000 ?
C8_2 H8_2 . 0.950000 ?
C9_2 C10_2 . 1.371(19) ?
C9_2 H9_2 . 0.950000 ?
C10_2 H10_2 . 0.950000 ?
N1_3 C4_3 . 1.303(16) ?
N1_3 C3_3 . 1.349(17) ?
N1_3 H1_3 . 0.880000 ?
N2_3 C8_3 . 1.316(16) ?
N2_3 C9_3 . 1.335(17) ?
N2_3 H2N_3 . 0.880000 ?
C1_3 C5_3 . 1.366(17) ?
C1_3 C2_3 . 1.393(18) ?
C1_3 C6_3 . 1.499(18) ?
C2_3 C3_3 . 1.380(19) ?
C2_3 H2_3 . 0.950000 ?
C3_3 H3_3 . 0.950000 ?
C4_3 C5_3 . 1.381(18) ?
C4_3 H4_3 . 0.950000 ?
C5_3 H5_3 . 0.950000 ?
C6_3 C10_3 . 1.376(18) ?
C6_3 C7_3 . 1.411(17) ?
C7_3 C8_3 . 1.395(18) ?
C7_3 H7_3 . 0.950000 ?
C8_3 H8_3 . 0.950000 ?
C9_3 C10_3 . 1.380(19) ?
C9_3 H9_3 . 0.950000 ?
C10_3 H10_3 . 0.950000 ?
N1_4 C4_4 . 1.308(16) ?
N1_4 C3_4 . 1.341(17) ?
N1_4 H1_4 . 0.880000 ?
N2_4 C9_4 . 1.339(17) ?
N2_4 C8_4 . 1.345(17) ?
N2_4 H2N_4 . 0.880000 ?
C1_4 C5_4 . 1.353(19) ?
C1_4 C2_4 . 1.374(19) ?
C1_4 C6_4 . 1.481(18) ?
C2_4 C3_4 . 1.373(19) ?
C2_4 H2_4 . 0.950000 ?
C3_4 H3_4 . 0.950000 ?
C4_4 C5_4 . 1.392(18) ?
C4_4 H4_4 . 0.950000 ?
C5_4 H5_4 . 0.950000 ?
C6_4 C10_4 . 1.385(18) ?
C6_4 C7_4 . 1.443(19) ?
C7_4 C8_4 . 1.384(19) ?
C7_4 H7_4 . 0.950000 ?
C8_4 H8_4 . 0.950000 ?
C9_4 C10_4 . 1.365(18) ?
C9_4 H9_4 . 0.950000 ?
C10_4 H10_4 . 0.950000 ?
N1_5 C4_5 . 1.323(16) ?
N1_5 C3_5 . 1.352(17) ?
N1_5 H1_5 . 0.880000 ?
N2_5 C9_5 . 1.304(18) ?
N2_5 C8_5 . 1.349(17) ?
N2_5 H2N_5 . 0.880000 ?
C1_5 C5_5 . 1.379(17) ?
C1_5 C2_5 . 1.385(19) ?
C1_5 C6_5 . 1.481(17) ?
C2_5 C3_5 . 1.39(2) ?
C2_5 H2_5 . 0.950000 ?
C3_5 H3_5 . 0.950000 ?
C4_5 C5_5 . 1.381(17) ?
C4_5 H4_5 . 0.950000 ?
C5_5 H5_5 . 0.950000 ?
C6_5 C7_5 . 1.380(18) ?
C6_5 C10_5 . 1.397(18) ?
C7_5 C8_5 . 1.385(18) ?
C7_5 H7_5 . 0.950000 ?
C8_5 H8_5 . 0.950000 ?
C9_5 C10_5 . 1.401(19) ?
C9_5 H9_5 . 0.950000 ?
C10_5 H10_5 . 0.950000 ?
As1_6 O1_6 . 1.642(8) ?
As1_6 O3_6 . 1.709(9) ?
As1_6 O2_6 . 1.724(9) ?
As1_6 C1_6 . 1.890(12) ?
O3_6 H3O_6 . 0.840000 ?
N1_6 C2_6 . 1.383(16) ?
N1_6 H1A_6 . 0.880000 ?
N1_6 H1B_6 . 0.880000 ?
C1_6 C6_6 . 1.375(17) ?
C1_6 C2_6 . 1.431(16) ?
C2_6 C3_6 . 1.415(16) ?
C3_6 C4_6 . 1.373(18) ?
C3_6 H3_6 . 0.950000 ?
C4_6 C5_6 . 1.410(18) ?
C4_6 H4_6 . 0.950000 ?
C5_6 C6_6 . 1.394(17) ?
C5_6 H5_6 . 0.950000 ?
C6_6 H6_6 . 0.950000 ?
As1_7 O1_7 . 1.657(8) ?
As1_7 O2_7 . 1.693(9) ?
As1_7 O3_7 . 1.705(8) ?
As1_7 C1_7 . 1.916(12) ?
O3_7 H3O_7 . 0.840000 ?
N1_7 C2_7 . 1.333(16) ?
N1_7 H1A_7 . 0.880000 ?
N1_7 H1B_7 . 0.880000 ?
C1_7 C6_7 . 1.384(18) ?
C1_7 C2_7 . 1.393(17) ?
C2_7 C3_7 . 1.432(18) ?
C3_7 C4_7 . 1.39(2) ?
C3_7 H3_7 . 0.950000 ?
C4_7 C5_7 . 1.41(2) ?
C4_7 H4_7 . 0.950000 ?
C5_7 C6_7 . 1.343(19) ?
C5_7 H5_7 . 0.950000 ?
C6_7 H6_7 . 0.950000 ?
As1_8 O1_8 . 1.652(8) ?
As1_8 O2_8 . 1.711(8) ?
As1_8 O3_8 . 1.716(8) ?
As1_8 C1_8 . 1.880(13) ?
O3_8 H3O_8 . 0.840000 ?
N1_8 C2_8 . 1.379(15) ?
N1_8 H1A_8 . 0.880000 ?
N1_8 H1B_8 . 0.880000 ?
C1_8 C6_8 . 1.388(17) ?
C1_8 C2_8 . 1.436(17) ?
C2_8 C3_8 . 1.408(17) ?
C3_8 C4_8 . 1.361(18) ?
C3_8 H3_8 . 0.950000 ?
C4_8 C5_8 . 1.402(19) ?
C4_8 H4_8 . 0.950000 ?
C5_8 C6_8 . 1.342(19) ?
C5_8 H5_8 . 0.950000 ?
C6_8 H6_8 . 0.950000 ?
As1_9 O1_9 . 1.649(8) ?
As1_9 O2_9 . 1.696(8) ?
As1_9 O3_9 . 1.721(8) ?
As1_9 C1_9 . 1.911(12) ?
O3_9 H3O_9 . 0.840000 ?
N1_9 C2_9 . 1.358(15) ?
N1_9 H1A_9 . 0.880000 ?
N1_9 H1B_9 . 0.880000 ?
C1_9 C6_9 . 1.395(17) ?
C1_9 C2_9 . 1.423(15) ?
C2_9 C3_9 . 1.399(16) ?
C3_9 C4_9 . 1.369(18) ?
C3_9 H3_9 . 0.950000 ?
C4_9 C5_9 . 1.44(2) ?
C4_9 H4_9 . 0.950000 ?
C5_9 C6_9 . 1.340(19) ?
C5_9 H5_9 . 0.950000 ?
C6_9 H6_9 . 0.950000 ?
As1_10 O1_10 . 1.651(8) ?
As1_10 O2_10 . 1.697(9) ?
As1_10 O3_10 . 1.719(8) ?
As1_10 C1_10 . 1.891(13) ?
O3_10 H3O_10 . 0.840000 ?
N1_10 C2_10 . 1.336(16) ?
N1_10 H1A_10 . 0.880000 ?
N1_10 H1B_10 . 0.880000 ?
C1_10 C6_10 . 1.398(18) ?
C1_10 C2_10 . 1.403(18) ?
C2_10 C3_10 . 1.429(18) ?
C3_10 C4_10 . 1.36(2) ?
C3_10 H3_10 . 0.950000 ?
C4_10 C5_10 . 1.39(2) ?
C4_10 H4_10 . 0.950000 ?
C5_10 C6_10 . 1.383(19) ?
C5_10 H5_10 . 0.950000 ?
C6_10 H6_10 . 0.950000 ?
As1_11 O1_11 . 1.659(9) ?
As1_11 O2_11 . 1.704(9) ?
As1_11 O3_11 . 1.717(8) ?
As1_11 C1_11 . 1.890(12) ?
O3_11 H3O_11 . 0.840000 ?
N1_11 C2_11 . 1.377(16) ?
N1_11 H1A_11 . 0.880000 ?
N1_11 H1B_11 . 0.880000 ?
C1_11 C2_11 . 1.379(16) ?
C1_11 C6_11 . 1.402(18) ?
C2_11 C3_11 . 1.447(16) ?
C3_11 C4_11 . 1.371(17) ?
C3_11 H3_11 . 0.950000 ?
C4_11 C5_11 . 1.397(18) ?
C4_11 H4_11 . 0.950000 ?
C5_11 C6_11 . 1.387(19) ?
C5_11 H5_11 . 0.950000 ?
C6_11 H6_11 . 0.950000 ?
As1_12 O1_12 . 1.660(8) ?
As1_12 O2_12 . 1.694(9) ?
As1_12 O3_12 . 1.711(10) ?
As1_12 C1_12 . 1.890(12) ?
O3_12 H3O_12 . 0.840000 ?
N1_12 C2_12 . 1.366(16) ?
N1_12 H1A_12 . 0.880000 ?
N1_12 H1B_12 . 0.880000 ?
C1_12 C6_12 . 1.399(18) ?
C1_12 C2_12 . 1.427(17) ?
C2_12 C3_12 . 1.410(19) ?
C3_12 C4_12 . 1.38(2) ?
C3_12 H3_12 . 0.950000 ?
C4_12 C5_12 . 1.40(2) ?
C4_12 H4_12 . 0.950000 ?
C5_12 C6_12 . 1.369(19) ?
C5_12 H5_12 . 0.950000 ?
C6_12 H6_12 . 0.950000 ?
As1_13 O1_13 . 1.684(8) ?
As1_13 O2_13 . 1.710(9) ?
As1_13 O3_13 . 1.725(8) ?
As1_13 C1_13 . 1.878(12) ?
O3_13 H3O_13 . 0.840000 ?
N1_13 C2_13 . 1.385(15) ?
N1_13 H1A_13 . 0.880000 ?
N1_13 H1B_13 . 0.880000 ?
C1_13 C6_13 . 1.390(17) ?
C1_13 C2_13 . 1.425(17) ?
C2_13 C3_13 . 1.395(17) ?
C3_13 C4_13 . 1.385(18) ?
C3_13 H3_13 . 0.950000 ?
C4_13 C5_13 . 1.395(18) ?
C4_13 H4_13 . 0.950000 ?
C5_13 C6_13 . 1.396(18) ?
C5_13 H5_13 . 0.950000 ?
C6_13 H6_13 . 0.950000 ?
As1_14 O1_14 . 1.633(9) ?
As1_14 O2_14 . 1.700(9) ?
As1_14 O3_14 . 1.708(9) ?
As1_14 C1_14 . 1.886(12) ?
O3_14 H3O_14 . 0.840000 ?
N1_14 C2_14 . 1.336(17) ?
N1_14 H1A_14 . 0.880000 ?
N1_14 H1B_14 . 0.880000 ?
C1_14 C6_14 . 1.391(18) ?
C1_14 C2_14 . 1.43(2) ?
C2_14 C3_14 . 1.413(18) ?
C3_14 C4_14 . 1.338(19) ?
C3_14 H3_14 . 0.950000 ?
C4_14 C5_14 . 1.42(2) ?
C4_14 H4_14 . 0.950000 ?
C5_14 C6_14 . 1.351(19) ?
C5_14 H5_14 . 0.950000 ?
C6_14 H6_14 . 0.950000 ?
As1_15 O1_15 . 1.670(8) ?
As1_15 O2_15 . 1.712(9) ?
As1_15 O3_15 . 1.716(9) ?
As1_15 C1_15 . 1.898(13) ?
O3_15 H3O_15 . 0.840000 ?
N1_15 C2_15 . 1.375(15) ?
N1_15 H1A_15 . 0.880000 ?
N1_15 H1B_15 . 0.880000 ?
C1_15 C2_15 . 1.372(17) ?
C1_15 C6_15 . 1.382(18) ?
C2_15 C3_15 . 1.385(17) ?
C3_15 C4_15 . 1.391(19) ?
C3_15 H3_15 . 0.950000 ?
C4_15 C5_15 . 1.36(2) ?
C4_15 H4_15 . 0.950000 ?
C5_15 C6_15 . 1.387(19) ?
C5_15 H5_15 . 0.950000 ?
C6_15 H6_15 . 0.950000 ?
As1_16 O1_16 . 1.642(9) ?
As1_16 O3_16 . 1.699(9) ?
As1_16 O2_16 . 1.715(10) ?
As1_16 C1_16 . 1.918(13) ?
O3_16 H3O_16 . 0.840000 ?
N1_16 C2_16 . 1.378(16) ?
N1_16 H1A_16 . 0.880000 ?
N1_16 H1B_16 . 0.880000 ?
C1_16 C6_16 . 1.397(18) ?
C1_16 C2_16 . 1.401(17) ?
C2_16 C3_16 . 1.387(17) ?
C3_16 C4_16 . 1.40(2) ?
C3_16 H3_16 . 0.950000 ?
C4_16 C5_16 . 1.377(19) ?
C4_16 H4_16 . 0.950000 ?
C5_16 C6_16 . 1.369(18) ?
C5_16 H5_16 . 0.950000 ?
C6_16 H2_16 . 0.950000 ?
As1_17 O1_17 . 1.656(8) ?
As1_17 O3_17 . 1.709(9) ?
As1_17 O2_17 . 1.709(9) ?
As1_17 C1_17 . 1.894(12) ?
O3_17 H3O_17 . 0.840000 ?
N1_17 C2_17 . 1.402(16) ?
N1_17 H1A_17 . 0.880000 ?
N1_17 H1B_17 . 0.880000 ?
C1_17 C6_17 . 1.375(18) ?
C1_17 C2_17 . 1.389(17) ?
C2_17 C3_17 . 1.411(18) ?
C3_17 C4_17 . 1.369(19) ?
C3_17 H3_17 . 0.950000 ?
C4_17 C5_17 . 1.372(19) ?
C4_17 H4_17 . 0.950000 ?
C5_17 C6_17 . 1.387(18) ?
C5_17 H5_17 . 0.950000 ?
C6_17 H6_17 . 0.950000 ?
N1_18 C4_18 . 1.296(18) ?
N1_18 C3_18 . 1.339(16) ?
N1_18 H1_18 . 0.880000 ?
C1_18 C2_18 . 1.357(18) ?
C1_18 C5_18 . 1.376(17) ?
C1_18 C1_18 3_665 1.52(2) ?
C2_18 C3_18 . 1.387(19) ?
C2_18 H2_18 . 0.950000 ?
C3_18 H3_18 . 0.950000 ?
C4_18 C5_18 . 1.388(19) ?
C4_18 H4_18 . 0.950000 ?
C5_18 H5_18 . 0.950000 ?
N1_19 C1_19 . 1.313(17) ?
N1_19 C5_19 . 1.330(18) ?
N1_19 H1N_19 . 0.880000 ?
C1_19 C2_19 . 1.376(19) ?
C1_19 H1_19 . 0.950000 ?
C2_19 C3_19 . 1.369(18) ?
C2_19 H2_19 . 0.950000 ?
C3_19 C4_19 . 1.400(18) ?
C3_19 C3_19 3 1.48(3) ?
C4_19 C5_19 . 1.38(2) ?
C4_19 H4_19 . 0.950000 ?
C5_19 H5_19 . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3_1 N1_1 C4_1 . . 118.4(11) ?
C3_1 N1_1 H1_1 . . 120.800000 ?
C4_1 N1_1 H1_1 . . 120.800000 ?
C9_1 N2_1 C8_1 . . 118.0(11) ?
C9_1 N2_1 H2N_1 . . 121.000000 ?
C8_1 N2_1 H2N_1 . . 121.000000 ?
C2_1 C1_1 C5_1 . . 118.2(12) ?
C2_1 C1_1 C6_1 . . 122.0(11) ?
C5_1 C1_1 C6_1 . . 119.9(12) ?
C3_1 C2_1 C1_1 . . 119.1(12) ?
C3_1 C2_1 H2_1 . . 120.400000 ?
C1_1 C2_1 H2_1 . . 120.400000 ?
N1_1 C3_1 C2_1 . . 123.3(12) ?
N1_1 C3_1 H3_1 . . 118.400000 ?
C2_1 C3_1 H3_1 . . 118.400000 ?
N1_1 C4_1 C5_1 . . 121.6(13) ?
N1_1 C4_1 H4_1 . . 119.200000 ?
C5_1 C4_1 H4_1 . . 119.200000 ?
C4_1 C5_1 C1_1 . . 119.5(13) ?
C4_1 C5_1 H5_1 . . 120.300000 ?
C1_1 C5_1 H5_1 . . 120.300000 ?
C7_1 C6_1 C10_1 . . 116.1(12) ?
C7_1 C6_1 C1_1 . . 123.2(12) ?
C10_1 C6_1 C1_1 . . 120.8(11) ?
C8_1 C7_1 C6_1 . . 120.6(13) ?
C8_1 C7_1 H7_1 . . 119.700000 ?
C6_1 C7_1 H7_1 . . 119.700000 ?
N2_1 C8_1 C7_1 . . 122.7(13) ?
N2_1 C8_1 H8_1 . . 118.700000 ?
C7_1 C8_1 H8_1 . . 118.700000 ?
N2_1 C9_1 C10_1 . . 123.6(12) ?
N2_1 C9_1 H9_1 . . 118.200000 ?
C10_1 C9_1 H9_1 . . 118.200000 ?
C9_1 C10_1 C6_1 . . 118.9(12) ?
C9_1 C10_1 H10_1 . . 120.600000 ?
C6_1 C10_1 H10_1 . . 120.600000 ?
C3_2 N1_2 C4_2 . . 119.6(12) ?
C3_2 N1_2 H1_2 . . 120.200000 ?
C4_2 N1_2 H1_2 . . 120.200000 ?
C9_2 N2_2 C8_2 . . 119.4(12) ?
C9_2 N2_2 H2N_2 . . 120.300000 ?
C8_2 N2_2 H2N_2 . . 120.300000 ?
C5_2 C1_2 C2_2 . . 117.5(13) ?
C5_2 C1_2 C6_2 . . 121.7(12) ?
C2_2 C1_2 C6_2 . . 120.8(12) ?
C3_2 C2_2 C1_2 . . 119.4(13) ?
C3_2 C2_2 H2_2 . . 120.300000 ?
C1_2 C2_2 H2_2 . . 120.300000 ?
N1_2 C3_2 C2_2 . . 122.1(13) ?
N1_2 C3_2 H3_2 . . 119.000000 ?
C2_2 C3_2 H3_2 . . 119.000000 ?
N1_2 C4_2 C5_2 . . 121.5(13) ?
N1_2 C4_2 H4_2 . . 119.300000 ?
C5_2 C4_2 H4_2 . . 119.300000 ?
C1_2 C5_2 C4_2 . . 120.0(13) ?
C1_2 C5_2 H5_2 . . 120.000000 ?
C4_2 C5_2 H5_2 . . 120.000000 ?
C10_2 C6_2 C7_2 . . 116.4(12) ?
C10_2 C6_2 C1_2 . . 123.1(12) ?
C7_2 C6_2 C1_2 . . 120.6(12) ?
C8_2 C7_2 C6_2 . . 119.1(13) ?
C8_2 C7_2 H7_2 . . 120.400000 ?
C6_2 C7_2 H7_2 . . 120.400000 ?
N2_2 C8_2 C7_2 . . 122.2(13) ?
N2_2 C8_2 H8_2 . . 118.900000 ?
C7_2 C8_2 H8_2 . . 118.900000 ?
N2_2 C9_2 C10_2 . . 121.7(13) ?
N2_2 C9_2 H9_2 . . 119.200000 ?
C10_2 C9_2 H9_2 . . 119.200000 ?
C9_2 C10_2 C6_2 . . 121.0(13) ?
C9_2 C10_2 H10_2 . . 119.500000 ?
C6_2 C10_2 H10_2 . . 119.500000 ?
C4_3 N1_3 C3_3 . . 119.5(12) ?
C4_3 N1_3 H1_3 . . 120.200000 ?
C3_3 N1_3 H1_3 . . 120.200000 ?
C8_3 N2_3 C9_3 . . 119.8(12) ?
C8_3 N2_3 H2N_3 . . 120.100000 ?
C9_3 N2_3 H2N_3 . . 120.100000 ?
C5_3 C1_3 C2_3 . . 117.2(12) ?
C5_3 C1_3 C6_3 . . 121.8(12) ?
C2_3 C1_3 C6_3 . . 120.8(11) ?
C3_3 C2_3 C1_3 . . 120.5(13) ?
C3_3 C2_3 H2_3 . . 119.800000 ?
C1_3 C2_3 H2_3 . . 119.800000 ?
N1_3 C3_3 C2_3 . . 120.2(14) ?
N1_3 C3_3 H3_3 . . 119.900000 ?
C2_3 C3_3 H3_3 . . 119.900000 ?
N1_3 C4_3 C5_3 . . 122.8(13) ?
N1_3 C4_3 H4_3 . . 118.600000 ?
C5_3 C4_3 H4_3 . . 118.600000 ?
C1_3 C5_3 C4_3 . . 119.7(13) ?
C1_3 C5_3 H5_3 . . 120.200000 ?
C4_3 C5_3 H5_3 . . 120.200000 ?
C10_3 C6_3 C7_3 . . 118.4(12) ?
C10_3 C6_3 C1_3 . . 122.2(12) ?
C7_3 C6_3 C1_3 . . 119.4(12) ?
C8_3 C7_3 C6_3 . . 117.5(12) ?
C8_3 C7_3 H7_3 . . 121.300000 ?
C6_3 C7_3 H7_3 . . 121.300000 ?
N2_3 C8_3 C7_3 . . 122.8(13) ?
N2_3 C8_3 H8_3 . . 118.600000 ?
C7_3 C8_3 H8_3 . . 118.600000 ?
N2_3 C9_3 C10_3 . . 121.4(13) ?
N2_3 C9_3 H9_3 . . 119.300000 ?
C10_3 C9_3 H9_3 . . 119.300000 ?
C6_3 C10_3 C9_3 . . 120.0(13) ?
C6_3 C10_3 H10_3 . . 120.000000 ?
C9_3 C10_3 H10_3 . . 120.000000 ?
C4_4 N1_4 C3_4 . . 119.1(12) ?
C4_4 N1_4 H1_4 . . 120.500000 ?
C3_4 N1_4 H1_4 . . 120.500000 ?
C9_4 N2_4 C8_4 . . 120.2(12) ?
C9_4 N2_4 H2N_4 . . 119.900000 ?
C8_4 N2_4 H2N_4 . . 119.900000 ?
C5_4 C1_4 C2_4 . . 118.8(13) ?
C5_4 C1_4 C6_4 . . 118.7(12) ?
C2_4 C1_4 C6_4 . . 122.5(13) ?
C3_4 C2_4 C1_4 . . 120.5(13) ?
C3_4 C2_4 H2_4 . . 119.700000 ?
C1_4 C2_4 H2_4 . . 119.700000 ?
N1_4 C3_4 C2_4 . . 120.2(13) ?
N1_4 C3_4 H3_4 . . 119.900000 ?
C2_4 C3_4 H3_4 . . 119.900000 ?
N1_4 C4_4 C5_4 . . 123.3(13) ?
N1_4 C4_4 H4_4 . . 118.400000 ?
C5_4 C4_4 H4_4 . . 118.400000 ?
C1_4 C5_4 C4_4 . . 118.0(13) ?
C1_4 C5_4 H5_4 . . 121.000000 ?
C4_4 C5_4 H5_4 . . 121.000000 ?
C10_4 C6_4 C7_4 . . 115.9(12) ?
C10_4 C6_4 C1_4 . . 124.1(12) ?
C7_4 C6_4 C1_4 . . 120.0(12) ?
C8_4 C7_4 C6_4 . . 118.3(13) ?
C8_4 C7_4 H7_4 . . 120.900000 ?
C6_4 C7_4 H7_4 . . 120.900000 ?
N2_4 C8_4 C7_4 . . 122.3(13) ?
N2_4 C8_4 H8_4 . . 118.800000 ?
C7_4 C8_4 H8_4 . . 118.800000 ?
N2_4 C9_4 C10_4 . . 120.4(12) ?
N2_4 C9_4 H9_4 . . 119.800000 ?
C10_4 C9_4 H9_4 . . 119.800000 ?
C9_4 C10_4 C6_4 . . 122.7(13) ?
C9_4 C10_4 H10_4 . . 118.600000 ?
C6_4 C10_4 H10_4 . . 118.600000 ?
C4_5 N1_5 C3_5 . . 120.1(12) ?
C4_5 N1_5 H1_5 . . 120.000000 ?
C3_5 N1_5 H1_5 . . 120.000000 ?
C9_5 N2_5 C8_5 . . 118.9(12) ?
C9_5 N2_5 H2N_5 . . 120.600000 ?
C8_5 N2_5 H2N_5 . . 120.600000 ?
C5_5 C1_5 C2_5 . . 116.0(12) ?
C5_5 C1_5 C6_5 . . 121.4(12) ?
C2_5 C1_5 C6_5 . . 122.6(13) ?
C1_5 C2_5 C3_5 . . 121.9(14) ?
C1_5 C2_5 H2_5 . . 119.100000 ?
C3_5 C2_5 H2_5 . . 119.100000 ?
N1_5 C3_5 C2_5 . . 119.3(14) ?
N1_5 C3_5 H3_5 . . 120.300000 ?
C2_5 C3_5 H3_5 . . 120.300000 ?
N1_5 C4_5 C5_5 . . 121.6(13) ?
N1_5 C4_5 H4_5 . . 119.200000 ?
C5_5 C4_5 H4_5 . . 119.200000 ?
C1_5 C5_5 C4_5 . . 121.0(12) ?
C1_5 C5_5 H5_5 . . 119.500000 ?
C4_5 C5_5 H5_5 . . 119.500000 ?
C7_5 C6_5 C10_5 . . 118.1(12) ?
C7_5 C6_5 C1_5 . . 120.9(12) ?
C10_5 C6_5 C1_5 . . 120.9(13) ?
C6_5 C7_5 C8_5 . . 119.8(13) ?
C6_5 C7_5 H7_5 . . 120.100000 ?
C8_5 C7_5 H7_5 . . 120.100000 ?
N2_5 C8_5 C7_5 . . 121.7(13) ?
N2_5 C8_5 H8_5 . . 119.100000 ?
C7_5 C8_5 H8_5 . . 119.100000 ?
N2_5 C9_5 C10_5 . . 123.4(14) ?
N2_5 C9_5 H9_5 . . 118.300000 ?
C10_5 C9_5 H9_5 . . 118.300000 ?
C6_5 C10_5 C9_5 . . 118.1(14) ?
C6_5 C10_5 H10_5 . . 121.000000 ?
C9_5 C10_5 H10_5 . . 121.000000 ?
O1_6 As1_6 O3_6 . . 111.7(4) ?
O1_6 As1_6 O2_6 . . 113.0(4) ?
O3_6 As1_6 O2_6 . . 105.7(5) ?
O1_6 As1_6 C1_6 . . 112.2(5) ?
O3_6 As1_6 C1_6 . . 106.5(5) ?
O2_6 As1_6 C1_6 . . 107.2(5) ?
As1_6 O3_6 H3O_6 . . 109.500000 ?
C2_6 N1_6 H1A_6 . . 120.000000 ?
C2_6 N1_6 H1B_6 . . 120.000000 ?
H1A_6 N1_6 H1B_6 . . 120.000000 ?
C6_6 C1_6 C2_6 . . 121.3(11) ?
C6_6 C1_6 As1_6 . . 118.9(9) ?
C2_6 C1_6 As1_6 . . 119.7(9) ?
N1_6 C2_6 C3_6 . . 121.7(11) ?
N1_6 C2_6 C1_6 . . 122.0(11) ?
C3_6 C2_6 C1_6 . . 116.3(11) ?
C4_6 C3_6 C2_6 . . 121.5(12) ?
C4_6 C3_6 H3_6 . . 119.200000 ?
C2_6 C3_6 H3_6 . . 119.200000 ?
C3_6 C4_6 C5_6 . . 121.5(12) ?
C3_6 C4_6 H4_6 . . 119.200000 ?
C5_6 C4_6 H4_6 . . 119.200000 ?
C6_6 C5_6 C4_6 . . 117.6(12) ?
C6_6 C5_6 H5_6 . . 121.200000 ?
C4_6 C5_6 H5_6 . . 121.200000 ?
C1_6 C6_6 C5_6 . . 121.6(12) ?
C1_6 C6_6 H6_6 . . 119.200000 ?
C5_6 C6_6 H6_6 . . 119.200000 ?
O1_7 As1_7 O2_7 . . 112.4(4) ?
O1_7 As1_7 O3_7 . . 112.0(4) ?
O2_7 As1_7 O3_7 . . 107.4(4) ?
O1_7 As1_7 C1_7 . . 110.2(5) ?
O2_7 As1_7 C1_7 . . 108.8(5) ?
O3_7 As1_7 C1_7 . . 105.7(5) ?
As1_7 O3_7 H3O_7 . . 109.500000 ?
C2_7 N1_7 H1A_7 . . 120.000000 ?
C2_7 N1_7 H1B_7 . . 120.000000 ?
H1A_7 N1_7 H1B_7 . . 120.000000 ?
C6_7 C1_7 C2_7 . . 122.0(12) ?
C6_7 C1_7 As1_7 . . 115.5(10) ?
C2_7 C1_7 As1_7 . . 122.5(10) ?
N1_7 C2_7 C1_7 . . 121.2(12) ?
N1_7 C2_7 C3_7 . . 122.5(12) ?
C1_7 C2_7 C3_7 . . 116.3(12) ?
C4_7 C3_7 C2_7 . . 119.1(12) ?
C4_7 C3_7 H3_7 . . 120.500000 ?
C2_7 C3_7 H3_7 . . 120.500000 ?
C3_7 C4_7 C5_7 . . 123.1(13) ?
C3_7 C4_7 H4_7 . . 118.500000 ?
C5_7 C4_7 H4_7 . . 118.500000 ?
C6_7 C5_7 C4_7 . . 116.4(13) ?
C6_7 C5_7 H5_7 . . 121.800000 ?
C4_7 C5_7 H5_7 . . 121.800000 ?
C5_7 C6_7 C1_7 . . 123.1(14) ?
C5_7 C6_7 H6_7 . . 118.500000 ?
C1_7 C6_7 H6_7 . . 118.500000 ?
O1_8 As1_8 O2_8 . . 114.0(4) ?
O1_8 As1_8 O3_8 . . 109.1(4) ?
O2_8 As1_8 O3_8 . . 103.5(4) ?
O1_8 As1_8 C1_8 . . 109.7(5) ?
O2_8 As1_8 C1_8 . . 109.3(5) ?
O3_8 As1_8 C1_8 . . 111.2(5) ?
As1_8 O3_8 H3O_8 . . 109.500000 ?
C2_8 N1_8 H1A_8 . . 120.000000 ?
C2_8 N1_8 H1B_8 . . 120.000000 ?
H1A_8 N1_8 H1B_8 . . 120.000000 ?
C6_8 C1_8 C2_8 . . 117.8(12) ?
C6_8 C1_8 As1_8 . . 119.4(10) ?
C2_8 C1_8 As1_8 . . 122.8(9) ?
N1_8 C2_8 C3_8 . . 119.3(12) ?
N1_8 C2_8 C1_8 . . 122.8(11) ?
C3_8 C2_8 C1_8 . . 117.8(11) ?
C4_8 C3_8 C2_8 . . 120.9(12) ?
C4_8 C3_8 H3_8 . . 119.600000 ?
C2_8 C3_8 H3_8 . . 119.600000 ?
C3_8 C4_8 C5_8 . . 121.6(13) ?
C3_8 C4_8 H4_8 . . 119.200000 ?
C5_8 C4_8 H4_8 . . 119.200000 ?
C6_8 C5_8 C4_8 . . 117.6(13) ?
C6_8 C5_8 H5_8 . . 121.200000 ?
C4_8 C5_8 H5_8 . . 121.200000 ?
C5_8 C6_8 C1_8 . . 124.4(13) ?
C5_8 C6_8 H6_8 . . 117.800000 ?
C1_8 C6_8 H6_8 . . 117.800000 ?
O1_9 As1_9 O2_9 . . 111.9(4) ?
O1_9 As1_9 O3_9 . . 112.1(4) ?
O2_9 As1_9 O3_9 . . 105.9(4) ?
O1_9 As1_9 C1_9 . . 110.9(5) ?
O2_9 As1_9 C1_9 . . 108.0(4) ?
O3_9 As1_9 C1_9 . . 107.9(5) ?
As1_9 O3_9 H3O_9 . . 109.500000 ?
C2_9 N1_9 H1A_9 . . 120.000000 ?
C2_9 N1_9 H1B_9 . . 120.000000 ?
H1A_9 N1_9 H1B_9 . . 120.000000 ?
C6_9 C1_9 C2_9 . . 120.2(11) ?
C6_9 C1_9 As1_9 . . 115.8(9) ?
C2_9 C1_9 As1_9 . . 124.0(9) ?
N1_9 C2_9 C3_9 . . 122.2(10) ?
N1_9 C2_9 C1_9 . . 120.7(10) ?
C3_9 C2_9 C1_9 . . 116.9(11) ?
C4_9 C3_9 C2_9 . . 122.3(12) ?
C4_9 C3_9 H3_9 . . 118.900000 ?
C2_9 C3_9 H3_9 . . 118.900000 ?
C3_9 C4_9 C5_9 . . 119.7(12) ?
C3_9 C4_9 H4_9 . . 120.200000 ?
C5_9 C4_9 H4_9 . . 120.200000 ?
C6_9 C5_9 C4_9 . . 118.7(13) ?
C6_9 C5_9 H5_9 . . 120.700000 ?
C4_9 C5_9 H5_9 . . 120.700000 ?
C5_9 C6_9 C1_9 . . 122.2(13) ?
C5_9 C6_9 H6_9 . . 118.900000 ?
C1_9 C6_9 H6_9 . . 118.900000 ?
O1_10 As1_10 O2_10 . . 114.1(4) ?
O1_10 As1_10 O3_10 . . 108.6(4) ?
O2_10 As1_10 O3_10 . . 105.6(4) ?
O1_10 As1_10 C1_10 . . 110.7(5) ?
O2_10 As1_10 C1_10 . . 108.0(5) ?
O3_10 As1_10 C1_10 . . 109.7(5) ?
As1_10 O3_10 H3O_10 . . 109.500000 ?
C2_10 N1_10 H1A_10 . . 120.000000 ?
C2_10 N1_10 H1B_10 . . 120.000000 ?
H1A_10 N1_10 H1B_10 . . 120.000000 ?
C6_10 C1_10 C2_10 . . 120.3(12) ?
C6_10 C1_10 As1_10 . . 116.4(10) ?
C2_10 C1_10 As1_10 . . 123.3(10) ?
N1_10 C2_10 C1_10 . . 127.1(13) ?
N1_10 C2_10 C3_10 . . 116.0(13) ?
C1_10 C2_10 C3_10 . . 116.9(12) ?
C4_10 C3_10 C2_10 . . 121.5(13) ?
C4_10 C3_10 H3_10 . . 119.300000 ?
C2_10 C3_10 H3_10 . . 119.300000 ?
C3_10 C4_10 C5_10 . . 121.4(14) ?
C3_10 C4_10 H4_10 . . 119.300000 ?
C5_10 C4_10 H4_10 . . 119.300000 ?
C6_10 C5_10 C4_10 . . 118.1(14) ?
C6_10 C5_10 H5_10 . . 120.900000 ?
C4_10 C5_10 H5_10 . . 120.900000 ?
C5_10 C6_10 C1_10 . . 121.8(13) ?
C5_10 C6_10 H6_10 . . 119.100000 ?
C1_10 C6_10 H6_10 . . 119.100000 ?
O1_11 As1_11 O2_11 . . 111.7(5) ?
O1_11 As1_11 O3_11 . . 111.0(4) ?
O2_11 As1_11 O3_11 . . 108.2(5) ?
O1_11 As1_11 C1_11 . . 110.6(5) ?
O2_11 As1_11 C1_11 . . 109.8(5) ?
O3_11 As1_11 C1_11 . . 105.4(5) ?
As1_11 O3_11 H3O_11 . . 109.500000 ?
C2_11 N1_11 H1A_11 . . 120.000000 ?
C2_11 N1_11 H1B_11 . . 120.000000 ?
H1A_11 N1_11 H1B_11 . . 120.000000 ?
C2_11 C1_11 C6_11 . . 121.8(11) ?
C2_11 C1_11 As1_11 . . 122.0(9) ?
C6_11 C1_11 As1_11 . . 116.2(9) ?
N1_11 C2_11 C1_11 . . 126.6(11) ?
N1_11 C2_11 C3_11 . . 116.6(11) ?
C1_11 C2_11 C3_11 . . 116.7(11) ?
C4_11 C3_11 C2_11 . . 122.2(11) ?
C4_11 C3_11 H3_11 . . 118.900000 ?
C2_11 C3_11 H3_11 . . 118.900000 ?
C3_11 C4_11 C5_11 . . 118.8(11) ?
C3_11 C4_11 H4_11 . . 120.600000 ?
C5_11 C4_11 H4_11 . . 120.600000 ?
C6_11 C5_11 C4_11 . . 120.8(13) ?
C6_11 C5_11 H5_11 . . 119.600000 ?
C4_11 C5_11 H5_11 . . 119.600000 ?
C5_11 C6_11 C1_11 . . 119.7(13) ?
C5_11 C6_11 H6_11 . . 120.100000 ?
C1_11 C6_11 H6_11 . . 120.100000 ?
O1_12 As1_12 O2_12 . . 114.6(5) ?
O1_12 As1_12 O3_12 . . 111.6(4) ?
O2_12 As1_12 O3_12 . . 104.3(5) ?
O1_12 As1_12 C1_12 . . 111.1(5) ?
O2_12 As1_12 C1_12 . . 105.3(5) ?
O3_12 As1_12 C1_12 . . 109.5(5) ?
As1_12 O3_12 H3O_12 . . 109.500000 ?
C2_12 N1_12 H1A_12 . . 120.000000 ?
C2_12 N1_12 H1B_12 . . 120.000000 ?
H1A_12 N1_12 H1B_12 . . 120.000000 ?
C6_12 C1_12 C2_12 . . 120.8(12) ?
C6_12 C1_12 As1_12 . . 118.6(9) ?
C2_12 C1_12 As1_12 . . 120.5(10) ?
N1_12 C2_12 C3_12 . . 120.6(12) ?
N1_12 C2_12 C1_12 . . 122.4(12) ?
C3_12 C2_12 C1_12 . . 117.0(13) ?
C4_12 C3_12 C2_12 . . 120.2(14) ?
C4_12 C3_12 H3_12 . . 119.900000 ?
C2_12 C3_12 H3_12 . . 119.900000 ?
C3_12 C4_12 C5_12 . . 122.7(14) ?
C3_12 C4_12 H4_12 . . 118.600000 ?
C5_12 C4_12 H4_12 . . 118.600000 ?
C6_12 C5_12 C4_12 . . 117.8(14) ?
C6_12 C5_12 H5_12 . . 121.100000 ?
C4_12 C5_12 H5_12 . . 121.100000 ?
C5_12 C6_12 C1_12 . . 121.5(13) ?
C5_12 C6_12 H6_12 . . 119.300000 ?
C1_12 C6_12 H6_12 . . 119.300000 ?
O1_13 As1_13 O2_13 . . 114.7(4) ?
O1_13 As1_13 O3_13 . . 110.5(4) ?
O2_13 As1_13 O3_13 . . 106.3(4) ?
O1_13 As1_13 C1_13 . . 109.8(5) ?
O2_13 As1_13 C1_13 . . 106.4(5) ?
O3_13 As1_13 C1_13 . . 109.0(5) ?
As1_13 O3_13 H3O_13 . . 109.500000 ?
C2_13 N1_13 H1A_13 . . 120.000000 ?
C2_13 N1_13 H1B_13 . . 120.000000 ?
H1A_13 N1_13 H1B_13 . . 120.000000 ?
C6_13 C1_13 C2_13 . . 120.4(11) ?
C6_13 C1_13 As1_13 . . 118.2(9) ?
C2_13 C1_13 As1_13 . . 121.3(9) ?
N1_13 C2_13 C3_13 . . 121.0(11) ?
N1_13 C2_13 C1_13 . . 121.3(11) ?
C3_13 C2_13 C1_13 . . 117.6(11) ?
C4_13 C3_13 C2_13 . . 122.0(12) ?
C4_13 C3_13 H3_13 . . 119.000000 ?
C2_13 C3_13 H3_13 . . 119.000000 ?
C3_13 C4_13 C5_13 . . 119.8(12) ?
C3_13 C4_13 H4_13 . . 120.100000 ?
C5_13 C4_13 H4_13 . . 120.100000 ?
C4_13 C5_13 C6_13 . . 119.7(12) ?
C4_13 C5_13 H5_13 . . 120.100000 ?
C6_13 C5_13 H5_13 . . 120.100000 ?
C1_13 C6_13 C5_13 . . 120.4(12) ?
C1_13 C6_13 H6_13 . . 119.800000 ?
C5_13 C6_13 H6_13 . . 119.800000 ?
O1_14 As1_14 O2_14 . . 113.4(5) ?
O1_14 As1_14 O3_14 . . 108.0(4) ?
O2_14 As1_14 O3_14 . . 105.1(5) ?
O1_14 As1_14 C1_14 . . 112.0(5) ?
O2_14 As1_14 C1_14 . . 107.9(5) ?
O3_14 As1_14 C1_14 . . 110.1(5) ?
As1_14 O3_14 H3O_14 . . 109.500000 ?
C2_14 N1_14 H1A_14 . . 120.000000 ?
C2_14 N1_14 H1B_14 . . 120.000000 ?
H1A_14 N1_14 H1B_14 . . 120.000000 ?
C6_14 C1_14 C2_14 . . 119.0(12) ?
C6_14 C1_14 As1_14 . . 116.5(10) ?
C2_14 C1_14 As1_14 . . 124.5(9) ?
N1_14 C2_14 C3_14 . . 120.8(14) ?
N1_14 C2_14 C1_14 . . 123.3(12) ?
C3_14 C2_14 C1_14 . . 115.9(13) ?
C4_14 C3_14 C2_14 . . 123.7(13) ?
C4_14 C3_14 H3_14 . . 118.100000 ?
C2_14 C3_14 H3_14 . . 118.100000 ?
C3_14 C4_14 C5_14 . . 119.8(12) ?
C3_14 C4_14 H4_14 . . 120.100000 ?
C5_14 C4_14 H4_14 . . 120.100000 ?
C6_14 C5_14 C4_14 . . 117.9(13) ?
C6_14 C5_14 H5_14 . . 121.000000 ?
C4_14 C5_14 H5_14 . . 121.000000 ?
C5_14 C6_14 C1_14 . . 123.5(13) ?
C5_14 C6_14 H6_14 . . 118.300000 ?
C1_14 C6_14 H6_14 . . 118.300000 ?
O1_15 As1_15 O2_15 . . 110.0(5) ?
O1_15 As1_15 O3_15 . . 109.8(4) ?
O2_15 As1_15 O3_15 . . 108.6(5) ?
O1_15 As1_15 C1_15 . . 114.8(5) ?
O2_15 As1_15 C1_15 . . 107.5(5) ?
O3_15 As1_15 C1_15 . . 105.9(5) ?
As1_15 O3_15 H3O_15 . . 109.500000 ?
C2_15 N1_15 H1A_15 . . 120.000000 ?
C2_15 N1_15 H1B_15 . . 120.000000 ?
H1A_15 N1_15 H1B_15 . . 120.000000 ?
C2_15 C1_15 C6_15 . . 119.7(12) ?
C2_15 C1_15 As1_15 . . 125.0(10) ?
C6_15 C1_15 As1_15 . . 115.3(10) ?
C1_15 C2_15 N1_15 . . 120.8(11) ?
C1_15 C2_15 C3_15 . . 119.6(12) ?
N1_15 C2_15 C3_15 . . 119.6(12) ?
C2_15 C3_15 C4_15 . . 119.5(13) ?
C2_15 C3_15 H3_15 . . 120.300000 ?
C4_15 C3_15 H3_15 . . 120.300000 ?
C5_15 C4_15 C3_15 . . 121.7(13) ?
C5_15 C4_15 H4_15 . . 119.200000 ?
C3_15 C4_15 H4_15 . . 119.200000 ?
C4_15 C5_15 C6_15 . . 118.0(14) ?
C4_15 C5_15 H5_15 . . 121.000000 ?
C6_15 C5_15 H5_15 . . 121.000000 ?
C1_15 C6_15 C5_15 . . 121.4(14) ?
C1_15 C6_15 H6_15 . . 119.300000 ?
C5_15 C6_15 H6_15 . . 119.300000 ?
O1_16 As1_16 O3_16 . . 111.4(4) ?
O1_16 As1_16 O2_16 . . 113.8(5) ?
O3_16 As1_16 O2_16 . . 106.2(5) ?
O1_16 As1_16 C1_16 . . 113.4(5) ?
O3_16 As1_16 C1_16 . . 107.7(5) ?
O2_16 As1_16 C1_16 . . 103.7(5) ?
As1_16 O3_16 H3O_16 . . 109.500000 ?
C2_16 N1_16 H1A_16 . . 120.000000 ?
C2_16 N1_16 H1B_16 . . 120.000000 ?
H1A_16 N1_16 H1B_16 . . 120.000000 ?
C6_16 C1_16 C2_16 . . 122.4(12) ?
C6_16 C1_16 As1_16 . . 116.6(9) ?
C2_16 C1_16 As1_16 . . 120.8(10) ?
N1_16 C2_16 C3_16 . . 120.5(12) ?
N1_16 C2_16 C1_16 . . 122.1(11) ?
C3_16 C2_16 C1_16 . . 117.3(12) ?
C2_16 C3_16 C4_16 . . 120.2(13) ?
C2_16 C3_16 H3_16 . . 119.900000 ?
C4_16 C3_16 H3_16 . . 119.900000 ?
C5_16 C4_16 C3_16 . . 121.2(14) ?
C5_16 C4_16 H4_16 . . 119.400000 ?
C3_16 C4_16 H4_16 . . 119.400000 ?
C6_16 C5_16 C4_16 . . 120.2(13) ?
C6_16 C5_16 H5_16 . . 119.900000 ?
C4_16 C5_16 H5_16 . . 119.900000 ?
C5_16 C6_16 C1_16 . . 118.7(12) ?
C5_16 C6_16 H2_16 . . 120.600000 ?
C1_16 C6_16 H2_16 . . 120.600000 ?
O1_17 As1_17 O3_17 . . 110.5(4) ?
O1_17 As1_17 O2_17 . . 110.3(5) ?
O3_17 As1_17 O2_17 . . 107.6(5) ?
O1_17 As1_17 C1_17 . . 115.6(5) ?
O3_17 As1_17 C1_17 . . 104.7(5) ?
O2_17 As1_17 C1_17 . . 107.9(5) ?
As1_17 O3_17 H3O_17 . . 109.500000 ?
C2_17 N1_17 H1A_17 . . 120.000000 ?
C2_17 N1_17 H1B_17 . . 120.000000 ?
H1A_17 N1_17 H1B_17 . . 120.000000 ?
C6_17 C1_17 C2_17 . . 119.7(12) ?
C6_17 C1_17 As1_17 . . 116.6(9) ?
C2_17 C1_17 As1_17 . . 123.6(10) ?
C1_17 C2_17 N1_17 . . 125.8(12) ?
C1_17 C2_17 C3_17 . . 118.1(12) ?
N1_17 C2_17 C3_17 . . 116.0(12) ?
C4_17 C3_17 C2_17 . . 121.2(12) ?
C4_17 C3_17 H3_17 . . 119.400000 ?
C2_17 C3_17 H3_17 . . 119.400000 ?
C3_17 C4_17 C5_17 . . 120.1(13) ?
C3_17 C4_17 H4_17 . . 120.000000 ?
C5_17 C4_17 H4_17 . . 120.000000 ?
C4_17 C5_17 C6_17 . . 119.3(13) ?
C4_17 C5_17 H5_17 . . 120.400000 ?
C6_17 C5_17 H5_17 . . 120.400000 ?
C1_17 C6_17 C5_17 . . 121.5(12) ?
C1_17 C6_17 H6_17 . . 119.200000 ?
C5_17 C6_17 H6_17 . . 119.200000 ?
C4_18 N1_18 C3_18 . . 117.8(12) ?
C4_18 N1_18 H1_18 . . 121.100000 ?
C3_18 N1_18 H1_18 . . 121.100000 ?
C2_18 C1_18 C5_18 . . 116.7(12) ?
C2_18 C1_18 C1_18 . 3_665 122.1(14) ?
C5_18 C1_18 C1_18 . 3_665 121.0(15) ?
C1_18 C2_18 C3_18 . . 120.0(13) ?
C1_18 C2_18 H2_18 . . 120.000000 ?
C3_18 C2_18 H2_18 . . 120.000000 ?
N1_18 C3_18 C2_18 . . 122.4(14) ?
N1_18 C3_18 H3_18 . . 118.800000 ?
C2_18 C3_18 H3_18 . . 118.800000 ?
N1_18 C4_18 C5_18 . . 122.7(13) ?
N1_18 C4_18 H4_18 . . 118.600000 ?
C5_18 C4_18 H4_18 . . 118.600000 ?
C1_18 C5_18 C4_18 . . 120.3(13) ?
C1_18 C5_18 H5_18 . . 119.800000 ?
C4_18 C5_18 H5_18 . . 119.800000 ?
C1_19 N1_19 C5_19 . . 119.4(13) ?
C1_19 N1_19 H1N_19 . . 120.300000 ?
C5_19 N1_19 H1N_19 . . 120.300000 ?
N1_19 C1_19 C2_19 . . 123.2(13) ?
N1_19 C1_19 H1_19 . . 118.400000 ?
C2_19 C1_19 H1_19 . . 118.400000 ?
C3_19 C2_19 C1_19 . . 120.2(13) ?
C3_19 C2_19 H2_19 . . 119.900000 ?
C1_19 C2_19 H2_19 . . 119.900000 ?
C2_19 C3_19 C4_19 . . 115.4(13) ?
C2_19 C3_19 C3_19 . 3 123.2(14) ?
C4_19 C3_19 C3_19 . 3 121.4(15) ?
C5_19 C4_19 C3_19 . . 121.9(13) ?
C5_19 C4_19 H4_19 . . 119.100000 ?
C3_19 C4_19 H4_19 . . 119.100000 ?
N1_19 C5_19 C4_19 . . 119.8(14) ?
N1_19 C5_19 H5_19 . . 120.100000 ?
C4_19 C5_19 H5_19 . . 120.100000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5_1 C1_1 C2_1 C3_1 . . . . -1.3(17) ?
C6_1 C1_1 C2_1 C3_1 . . . . 179.5(11) ?
C4_1 N1_1 C3_1 C2_1 . . . . -0.1(19) ?
C1_1 C2_1 C3_1 N1_1 . . . . 0.8(18) ?
C3_1 N1_1 C4_1 C5_1 . . . . 0.(2) ?
N1_1 C4_1 C5_1 C1_1 . . . . 0.(2) ?
C2_1 C1_1 C5_1 C4_1 . . . . 1.1(19) ?
C6_1 C1_1 C5_1 C4_1 . . . . -179.7(12) ?
C2_1 C1_1 C6_1 C7_1 . . . . -149.7(12) ?
C5_1 C1_1 C6_1 C7_1 . . . . 31.2(17) ?
C2_1 C1_1 C6_1 C10_1 . . . . 29.9(17) ?
C5_1 C1_1 C6_1 C10_1 . . . . -149.2(12) ?
C10_1 C6_1 C7_1 C8_1 . . . . -0.1(19) ?
C1_1 C6_1 C7_1 C8_1 . . . . 179.5(12) ?
C9_1 N2_1 C8_1 C7_1 . . . . 2.(2) ?
C6_1 C7_1 C8_1 N2_1 . . . . 0.(2) ?
C8_1 N2_1 C9_1 C10_1 . . . . -5.1(19) ?
N2_1 C9_1 C10_1 C6_1 . . . . 5.(2) ?
C7_1 C6_1 C10_1 C9_1 . . . . -2.4(18) ?
C1_1 C6_1 C10_1 C9_1 . . . . 178.0(11) ?
C5_2 C1_2 C2_2 C3_2 . . . . 0.(2) ?
C6_2 C1_2 C2_2 C3_2 . . . . -179.0(12) ?
C4_2 N1_2 C3_2 C2_2 . . . . 1.(2) ?
C1_2 C2_2 C3_2 N1_2 . . . . 0.(2) ?
C3_2 N1_2 C4_2 C5_2 . . . . 0.(2) ?
C2_2 C1_2 C5_2 C4_2 . . . . 0.(2) ?
C6_2 C1_2 C5_2 C4_2 . . . . 179.2(13) ?
N1_2 C4_2 C5_2 C1_2 . . . . 0.(2) ?
C5_2 C1_2 C6_2 C10_2 . . . . 161.7(13) ?
C2_2 C1_2 C6_2 C10_2 . . . . -19.3(19) ?
C5_2 C1_2 C6_2 C7_2 . . . . -19.5(18) ?
C2_2 C1_2 C6_2 C7_2 . . . . 159.5(13) ?
C10_2 C6_2 C7_2 C8_2 . . . . -1.8(18) ?
C1_2 C6_2 C7_2 C8_2 . . . . 179.3(11) ?
C9_2 N2_2 C8_2 C7_2 . . . . 4.(2) ?
C6_2 C7_2 C8_2 N2_2 . . . . -0.7(19) ?
C8_2 N2_2 C9_2 C10_2 . . . . -5.(2) ?
N2_2 C9_2 C10_2 C6_2 . . . . 2.(2) ?
C7_2 C6_2 C10_2 C9_2 . . . . 1.(2) ?
C1_2 C6_2 C10_2 C9_2 . . . . 179.9(13) ?
C5_3 C1_3 C2_3 C3_3 . . . . -2.(2) ?
C6_3 C1_3 C2_3 C3_3 . . . . -176.2(13) ?
C4_3 N1_3 C3_3 C2_3 . . . . 2.(2) ?
C1_3 C2_3 C3_3 N1_3 . . . . 0.(2) ?
C3_3 N1_3 C4_3 C5_3 . . . . -3.(2) ?
C2_3 C1_3 C5_3 C4_3 . . . . 1.(2) ?
C6_3 C1_3 C5_3 C4_3 . . . . 175.1(12) ?
N1_3 C4_3 C5_3 C1_3 . . . . 2.(2) ?
C5_3 C1_3 C6_3 C10_3 . . . . 151.2(13) ?
C2_3 C1_3 C6_3 C10_3 . . . . -34.7(19) ?
C5_3 C1_3 C6_3 C7_3 . . . . -31.4(18) ?
C2_3 C1_3 C6_3 C7_3 . . . . 142.7(13) ?
C10_3 C6_3 C7_3 C8_3 . . . . -2.8(18) ?
C1_3 C6_3 C7_3 C8_3 . . . . 179.7(11) ?
C9_3 N2_3 C8_3 C7_3 . . . . -5.(2) ?
C6_3 C7_3 C8_3 N2_3 . . . . 5.(2) ?
C8_3 N2_3 C9_3 C10_3 . . . . 3.(2) ?
C7_3 C6_3 C10_3 C9_3 . . . . 1.(2) ?
C1_3 C6_3 C10_3 C9_3 . . . . 178.7(12) ?
N2_3 C9_3 C10_3 C6_3 . . . . -1.(2) ?
C5_4 C1_4 C2_4 C3_4 . . . . -4.(3) ?
C6_4 C1_4 C2_4 C3_4 . . . . 178.6(15) ?
C4_4 N1_4 C3_4 C2_4 . . . . -2.(2) ?
C1_4 C2_4 C3_4 N1_4 . . . . 4.(3) ?
C3_4 N1_4 C4_4 C5_4 . . . . -0.1(19) ?
C2_4 C1_4 C5_4 C4_4 . . . . 2.(2) ?
C6_4 C1_4 C5_4 C4_4 . . . . 179.3(12) ?
N1_4 C4_4 C5_4 C1_4 . . . . 0.1(19) ?
C5_4 C1_4 C6_4 C10_4 . . . . 40.(2) ?
C2_4 C1_4 C6_4 C10_4 . . . . -142.7(16) ?
C5_4 C1_4 C6_4 C7_4 . . . . -140.7(14) ?
C2_4 C1_4 C6_4 C7_4 . . . . 36.(2) ?
C10_4 C6_4 C7_4 C8_4 . . . . 4.3(19) ?
C1_4 C6_4 C7_4 C8_4 . . . . -174.9(13) ?
C9_4 N2_4 C8_4 C7_4 . . . . 1.(2) ?
C6_4 C7_4 C8_4 N2_4 . . . . -4.(2) ?
C8_4 N2_4 C9_4 C10_4 . . . . 1.(2) ?
N2_4 C9_4 C10_4 C6_4 . . . . 0.(2) ?
C7_4 C6_4 C10_4 C9_4 . . . . -3.(2) ?
C1_4 C6_4 C10_4 C9_4 . . . . 176.3(13) ?
C5_5 C1_5 C2_5 C3_5 . . . . 1.(2) ?
C6_5 C1_5 C2_5 C3_5 . . . . -179.0(13) ?
C4_5 N1_5 C3_5 C2_5 . . . . 4.(2) ?
C1_5 C2_5 C3_5 N1_5 . . . . -3.(2) ?
C3_5 N1_5 C4_5 C5_5 . . . . -4.2(19) ?
C2_5 C1_5 C5_5 C4_5 . . . . -0.6(19) ?
C6_5 C1_5 C5_5 C4_5 . . . . 179.2(12) ?
N1_5 C4_5 C5_5 C1_5 . . . . 2.3(19) ?
C5_5 C1_5 C6_5 C7_5 . . . . -30.7(18) ?
C2_5 C1_5 C6_5 C7_5 . . . . 149.0(14) ?
C5_5 C1_5 C6_5 C10_5 . . . . 152.3(12) ?
C2_5 C1_5 C6_5 C10_5 . . . . -28.0(19) ?
C10_5 C6_5 C7_5 C8_5 . . . . -0.8(19) ?
C1_5 C6_5 C7_5 C8_5 . . . . -177.9(12) ?
C9_5 N2_5 C8_5 C7_5 . . . . 1.(2) ?
C6_5 C7_5 C8_5 N2_5 . . . . 0.(2) ?
C8_5 N2_5 C9_5 C10_5 . . . . -3.(2) ?
C7_5 C6_5 C10_5 C9_5 . . . . -0.3(18) ?
C1_5 C6_5 C10_5 C9_5 . . . . 176.8(12) ?
N2_5 C9_5 C10_5 C6_5 . . . . 2.(2) ?
O1_6 As1_6 C1_6 C6_6 . . . . 13.3(11) ?
O3_6 As1_6 C1_6 C6_6 . . . . -109.3(10) ?
O2_6 As1_6 C1_6 C6_6 . . . . 137.9(10) ?
O1_6 As1_6 C1_6 C2_6 . . . . -169.7(9) ?
O3_6 As1_6 C1_6 C2_6 . . . . 67.8(10) ?
O2_6 As1_6 C1_6 C2_6 . . . . -45.0(11) ?
C6_6 C1_6 C2_6 N1_6 . . . . -178.6(12) ?
As1_6 C1_6 C2_6 N1_6 . . . . 4.4(17) ?
C6_6 C1_6 C2_6 C3_6 . . . . 1.8(18) ?
As1_6 C1_6 C2_6 C3_6 . . . . -175.2(9) ?
N1_6 C2_6 C3_6 C4_6 . . . . 177.7(12) ?
C1_6 C2_6 C3_6 C4_6 . . . . -2.7(18) ?
C2_6 C3_6 C4_6 C5_6 . . . . 1.(2) ?
C3_6 C4_6 C5_6 C6_6 . . . . 2.(2) ?
C2_6 C1_6 C6_6 C5_6 . . . . 0.8(19) ?
As1_6 C1_6 C6_6 C5_6 . . . . 177.8(10) ?
C4_6 C5_6 C6_6 C1_6 . . . . -2.(2) ?
C6_7 C1_7 C2_7 N1_7 . . . . 178.4(13) ?
As1_7 C1_7 C2_7 N1_7 . . . . -0.5(18) ?
C6_7 C1_7 C2_7 C3_7 . . . . -0.9(19) ?
As1_7 C1_7 C2_7 C3_7 . . . . -179.8(9) ?
N1_7 C2_7 C3_7 C4_7 . . . . -177.0(13) ?
C1_7 C2_7 C3_7 C4_7 . . . . 2.3(19) ?
C2_7 C3_7 C4_7 C5_7 . . . . -1.(2) ?
C3_7 C4_7 C5_7 C6_7 . . . . -2.(2) ?
C4_7 C5_7 C6_7 C1_7 . . . . 3.(2) ?
C2_7 C1_7 C6_7 C5_7 . . . . -2.(2) ?
As1_7 C1_7 C6_7 C5_7 . . . . 177.1(11) ?
O1_8 As1_8 C1_8 C6_8 . . . . -36.7(11) ?
O2_8 As1_8 C1_8 C6_8 . . . . -162.4(9) ?
O3_8 As1_8 C1_8 C6_8 . . . . 84.0(10) ?
O1_8 As1_8 C1_8 C2_8 . . . . 143.7(9) ?
O2_8 As1_8 C1_8 C2_8 . . . . 18.0(11) ?
O3_8 As1_8 C1_8 C2_8 . . . . -95.6(10) ?
C6_8 C1_8 C2_8 N1_8 . . . . -175.4(11) ?
As1_8 C1_8 C2_8 N1_8 . . . . 4.1(16) ?
C6_8 C1_8 C2_8 C3_8 . . . . 0.7(17) ?
As1_8 C1_8 C2_8 C3_8 . . . . -179.7(9) ?
N1_8 C2_8 C3_8 C4_8 . . . . 175.3(12) ?
C1_8 C2_8 C3_8 C4_8 . . . . -1.0(18) ?
C2_8 C3_8 C4_8 C5_8 . . . . 1.(2) ?
C3_8 C4_8 C5_8 C6_8 . . . . -1.(2) ?
C4_8 C5_8 C6_8 C1_8 . . . . 1.(2) ?
C2_8 C1_8 C6_8 C5_8 . . . . -0.7(19) ?
As1_8 C1_8 C6_8 C5_8 . . . . 179.7(10) ?
C6_9 C1_9 C2_9 N1_9 . . . . 175.1(11) ?
As1_9 C1_9 C2_9 N1_9 . . . . -4.6(16) ?
C6_9 C1_9 C2_9 C3_9 . . . . -0.9(17) ?
As1_9 C1_9 C2_9 C3_9 . . . . 179.4(8) ?
N1_9 C2_9 C3_9 C4_9 . . . . -174.4(11) ?
C1_9 C2_9 C3_9 C4_9 . . . . 1.5(17) ?
C2_9 C3_9 C4_9 C5_9 . . . . 0.1(19) ?
C3_9 C4_9 C5_9 C6_9 . . . . -2.5(19) ?
C4_9 C5_9 C6_9 C1_9 . . . . 3.(2) ?
C2_9 C1_9 C6_9 C5_9 . . . . -1.(2) ?
As1_9 C1_9 C6_9 C5_9 . . . . 178.2(11) ?
O1_10 As1_10 C1_10 C6_10 . . . . -42.4(11) ?
O2_10 As1_10 C1_10 C6_10 . . . . -167.9(9) ?
O3_10 As1_10 C1_10 C6_10 . . . . 77.4(10) ?
O1_10 As1_10 C1_10 C2_10 . . . . 135.4(10) ?
O2_10 As1_10 C1_10 C2_10 . . . . 9.9(12) ?
O3_10 As1_10 C1_10 C2_10 . . . . -104.8(11) ?
C6_10 C1_10 C2_10 N1_10 . . . . -178.4(13) ?
As1_10 C1_10 C2_10 N1_10 . . . . 4.(2) ?
C6_10 C1_10 C2_10 C3_10 . . . . 0.3(19) ?
As1_10 C1_10 C2_10 C3_10 . . . . -177.5(9) ?
N1_10 C2_10 C3_10 C4_10 . . . . 176.0(13) ?
C1_10 C2_10 C3_10 C4_10 . . . . -3.(2) ?
C2_10 C3_10 C4_10 C5_10 . . . . 4.(2) ?
C3_10 C4_10 C5_10 C6_10 . . . . -3.(2) ?
C4_10 C5_10 C6_10 C1_10 . . . . 0.(2) ?
C2_10 C1_10 C6_10 C5_10 . . . . 1.(2) ?
As1_10 C1_10 C6_10 C5_10 . . . . 178.9(11) ?
O1_11 As1_11 C1_11 C2_11 . . . . 145.2(10) ?
O2_11 As1_11 C1_11 C2_11 . . . . 21.6(11) ?
O3_11 As1_11 C1_11 C2_11 . . . . -94.7(10) ?
O1_11 As1_11 C1_11 C6_11 . . . . -37.5(10) ?
O2_11 As1_11 C1_11 C6_11 . . . . -161.2(9) ?
O3_11 As1_11 C1_11 C6_11 . . . . 82.5(10) ?
C6_11 C1_11 C2_11 N1_11 . . . . -176.6(12) ?
As1_11 C1_11 C2_11 N1_11 . . . . 0.5(18) ?
C6_11 C1_11 C2_11 C3_11 . . . . -0.7(17) ?
As1_11 C1_11 C2_11 C3_11 . . . . 176.4(8) ?
N1_11 C2_11 C3_11 C4_11 . . . . 175.4(11) ?
C1_11 C2_11 C3_11 C4_11 . . . . -1.0(17) ?
C2_11 C3_11 C4_11 C5_11 . . . . 1.9(17) ?
C3_11 C4_11 C5_11 C6_11 . . . . -1.2(18) ?
C4_11 C5_11 C6_11 C1_11 . . . . -0.4(19) ?
C2_11 C1_11 C6_11 C5_11 . . . . 1.3(19) ?
As1_11 C1_11 C6_11 C5_11 . . . . -176.0(10) ?
O1_12 As1_12 C1_12 C6_12 . . . . 16.6(11) ?
O2_12 As1_12 C1_12 C6_12 . . . . 141.1(9) ?
O3_12 As1_12 C1_12 C6_12 . . . . -107.2(10) ?
O1_12 As1_12 C1_12 C2_12 . . . . -166.7(9) ?
O2_12 As1_12 C1_12 C2_12 . . . . -42.2(11) ?
O3_12 As1_12 C1_12 C2_12 . . . . 69.5(11) ?
C6_12 C1_12 C2_12 N1_12 . . . . 179.2(11) ?
As1_12 C1_12 C2_12 N1_12 . . . . 2.6(17) ?
C6_12 C1_12 C2_12 C3_12 . . . . 0.6(18) ?
As1_12 C1_12 C2_12 C3_12 . . . . -176.1(9) ?
N1_12 C2_12 C3_12 C4_12 . . . . -179.3(12) ?
C1_12 C2_12 C3_12 C4_12 . . . . -0.6(18) ?
C2_12 C3_12 C4_12 C5_12 . . . . 0.(2) ?
C3_12 C4_12 C5_12 C6_12 . . . . 1.(2) ?
C4_12 C5_12 C6_12 C1_12 . . . . -1.(2) ?
C2_12 C1_12 C6_12 C5_12 . . . . 0.3(19) ?
As1_12 C1_12 C6_12 C5_12 . . . . 177.0(10) ?
O1_13 As1_13 C1_13 C6_13 . . . . -16.8(11) ?
O2_13 As1_13 C1_13 C6_13 . . . . -141.4(9) ?
O3_13 As1_13 C1_13 C6_13 . . . . 104.4(10) ?
O1_13 As1_13 C1_13 C2_13 . . . . 164.4(9) ?
O2_13 As1_13 C1_13 C2_13 . . . . 39.7(11) ?
O3_13 As1_13 C1_13 C2_13 . . . . -74.5(10) ?
C6_13 C1_13 C2_13 N1_13 . . . . -178.7(11) ?
As1_13 C1_13 C2_13 N1_13 . . . . 0.2(16) ?
C6_13 C1_13 C2_13 C3_13 . . . . -3.1(17) ?
As1_13 C1_13 C2_13 C3_13 . . . . 175.8(9) ?
N1_13 C2_13 C3_13 C4_13 . . . . 179.6(12) ?
C1_13 C2_13 C3_13 C4_13 . . . . 4.0(19) ?
C2_13 C3_13 C4_13 C5_13 . . . . -3.(2) ?
C3_13 C4_13 C5_13 C6_13 . . . . 1.(2) ?
C2_13 C1_13 C6_13 C5_13 . . . . 1.1(18) ?
As1_13 C1_13 C6_13 C5_13 . . . . -177.8(10) ?
C4_13 C5_13 C6_13 C1_13 . . . . 0.0(19) ?
O1_14 As1_14 C1_14 C6_14 . . . . 44.8(10) ?
O2_14 As1_14 C1_14 C6_14 . . . . 170.3(9) ?
O3_14 As1_14 C1_14 C6_14 . . . . -75.4(10) ?
O1_14 As1_14 C1_14 C2_14 . . . . -133.7(10) ?
O2_14 As1_14 C1_14 C2_14 . . . . -8.2(12) ?
O3_14 As1_14 C1_14 C2_14 . . . . 106.1(10) ?
C6_14 C1_14 C2_14 N1_14 . . . . 178.7(12) ?
As1_14 C1_14 C2_14 N1_14 . . . . -2.8(18) ?
C6_14 C1_14 C2_14 C3_14 . . . . -0.6(17) ?
As1_14 C1_14 C2_14 C3_14 . . . . 177.9(9) ?
N1_14 C2_14 C3_14 C4_14 . . . . -176.8(13) ?
C1_14 C2_14 C3_14 C4_14 . . . . 2.5(19) ?
C2_14 C3_14 C4_14 C5_14 . . . . -2.(2) ?
C3_14 C4_14 C5_14 C6_14 . . . . -1.(2) ?
C4_14 C5_14 C6_14 C1_14 . . . . 3.(2) ?
C2_14 C1_14 C6_14 C5_14 . . . . -2.0(19) ?
As1_14 C1_14 C6_14 C5_14 . . . . 179.5(11) ?
O1_15 As1_15 C1_15 C2_15 . . . . -100.6(11) ?
O2_15 As1_15 C1_15 C2_15 . . . . 22.1(12) ?
O3_15 As1_15 C1_15 C2_15 . . . . 138.1(11) ?
O1_15 As1_15 C1_15 C6_15 . . . . 80.9(10) ?
O2_15 As1_15 C1_15 C6_15 . . . . -156.4(10) ?
O3_15 As1_15 C1_15 C6_15 . . . . -40.5(11) ?
C6_15 C1_15 C2_15 N1_15 . . . . -178.7(12) ?
As1_15 C1_15 C2_15 N1_15 . . . . 2.9(18) ?
C6_15 C1_15 C2_15 C3_15 . . . . 0.7(18) ?
As1_15 C1_15 C2_15 C3_15 . . . . -177.8(9) ?
C1_15 C2_15 C3_15 C4_15 . . . . -1.2(19) ?
N1_15 C2_15 C3_15 C4_15 . . . . 178.1(12) ?
C2_15 C3_15 C4_15 C5_15 . . . . -1.(2) ?
C3_15 C4_15 C5_15 C6_15 . . . . 4.(2) ?
C2_15 C1_15 C6_15 C5_15 . . . . 2.(2) ?
As1_15 C1_15 C6_15 C5_15 . . . . -179.0(11) ?
C4_15 C5_15 C6_15 C1_15 . . . . -5.(2) ?
C6_16 C1_16 C2_16 N1_16 . . . . -177.1(12) ?
As1_16 C1_16 C2_16 N1_16 . . . . -2.6(17) ?
C6_16 C1_16 C2_16 C3_16 . . . . -1.0(19) ?
As1_16 C1_16 C2_16 C3_16 . . . . 173.4(10) ?
N1_16 C2_16 C3_16 C4_16 . . . . 176.5(13) ?
C1_16 C2_16 C3_16 C4_16 . . . . 0.(2) ?
C2_16 C3_16 C4_16 C5_16 . . . . 0.(2) ?
C3_16 C4_16 C5_16 C6_16 . . . . 1.(2) ?
C4_16 C5_16 C6_16 C1_16 . . . . -1.(2) ?
C2_16 C1_16 C6_16 C5_16 . . . . 2.(2) ?
As1_16 C1_16 C6_16 C5_16 . . . . -173.1(10) ?
O1_17 As1_17 C1_17 C6_17 . . . . -71.0(11) ?
O3_17 As1_17 C1_17 C6_17 . . . . 50.7(10) ?
O2_17 As1_17 C1_17 C6_17 . . . . 165.1(9) ?
O1_17 As1_17 C1_17 C2_17 . . . . 103.8(11) ?
O3_17 As1_17 C1_17 C2_17 . . . . -134.5(10) ?
O2_17 As1_17 C1_17 C2_17 . . . . -20.1(12) ?
C6_17 C1_17 C2_17 N1_17 . . . . 176.3(12) ?
As1_17 C1_17 C2_17 N1_17 . . . . 1.6(18) ?
C6_17 C1_17 C2_17 C3_17 . . . . -3.5(18) ?
As1_17 C1_17 C2_17 C3_17 . . . . -178.1(9) ?
C1_17 C2_17 C3_17 C4_17 . . . . 3.(2) ?
N1_17 C2_17 C3_17 C4_17 . . . . -176.7(12) ?
C2_17 C3_17 C4_17 C5_17 . . . . -2.(2) ?
C3_17 C4_17 C5_17 C6_17 . . . . 2.(2) ?
C2_17 C1_17 C6_17 C5_17 . . . . 3.0(19) ?
As1_17 C1_17 C6_17 C5_17 . . . . 178.1(10) ?
C4_17 C5_17 C6_17 C1_17 . . . . -2.(2) ?
C5_18 C1_18 C2_18 C3_18 . . . . 2.(2) ?
C1_18 C1_18 C2_18 C3_18 3_665 . . . 177.6(14) ?
C4_18 N1_18 C3_18 C2_18 . . . . 1.(2) ?
C1_18 C2_18 C3_18 N1_18 . . . . -2.(2) ?
C3_18 N1_18 C4_18 C5_18 . . . . -2.(2) ?
C2_18 C1_18 C5_18 C4_18 . . . . -3.(2) ?
C1_18 C1_18 C5_18 C4_18 3_665 . . . -178.0(15) ?
N1_18 C4_18 C5_18 C1_18 . . . . 3.(2) ?
C5_19 N1_19 C1_19 C2_19 . . . . -5.(2) ?
N1_19 C1_19 C2_19 C3_19 . . . . 2.(2) ?
C1_19 C2_19 C3_19 C4_19 . . . . 0.(2) ?
C1_19 C2_19 C3_19 C3_19 . . . 3 -179.0(15) ?
C2_19 C3_19 C4_19 C5_19 . . . . -1.(2) ?
C3_19 C3_19 C4_19 C5_19 3 . . . 178.6(17) ?
C1_19 N1_19 C5_19 C4_19 . . . . 4.(3) ?
C3_19 C4_19 C5_19 N1_19 . . . . -1.(3) ?


