#------------------------------------------------------------------------------
#$Date: 2022-09-14 01:51:37 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711234
loop_
_publ_author_name
'Hejda, Martin'
'Zechovský, Jan'
'Kremláček, Vít'
'Erben, Milan'
'Rychagova, Elena A.'
'Jambor, Roman'
'R°užička, Aleš'
'Ketkov, Sergey Yu.'
'Dostál, Libor'
_publ_section_title
;
 Beyond simple hetero Diels-Alder Cycloadditions. A New Type of
 Element-Ligand Cooperativity at N,C,N-coordinated Arsinidene and
 Stibinidene Centres in the Reaction with an Electron Deficient Alkyne.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02499C
_journal_year                    2022
_chemical_formula_moiety         'C38 H47 As N2 O4'
_chemical_formula_sum            'C38 H47 As N2 O4'
_chemical_formula_weight         670.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-27 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.4430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.1953(13)
_cell_length_b                   10.8768(5)
_cell_length_c                   25.0422(16)
_cell_measurement_reflns_used    89196
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     6862.9(6)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            89196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         2.445
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7910
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0255P)²+18.2055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6206
_reflns_number_total             7910
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02499c1.cif
_cod_data_source_block           ld210424As1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711234
_shelx_shelxl_version_number     2017/1
_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.
;
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.910
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.32569(2) 0.60276(2) 0.66781(2) 0.01369(6) Uani 1 1 d . . . . .
O1 O 0.42775(6) 0.25269(16) 0.68327(7) 0.0241(4) Uani 1 1 d . . . . .
H1 H 0.4489(10) 0.287(2) 0.7706(12) 0.018(7) Uiso 1 1 d . . . . .
N1 N 0.43878(7) 0.32637(18) 0.79028(9) 0.0158(4) Uani 1 1 d . . . . .
C1 C 0.33688(8) 0.5526(2) 0.74793(10) 0.0141(4) Uani 1 1 d . . . . .
O2 O 0.35024(7) 0.29381(19) 0.59171(8) 0.0342(5) Uani 1 1 d . . . . .
N2 N 0.27069(7) 0.69741(17) 0.65771(8) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.36740(8) 0.4504(2) 0.78187(10) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.36811(9) 0.4136(2) 0.83545(10) 0.0174(5) Uani 1 1 d . . . . .
H3 H 0.388851 0.344824 0.859824 0.021 Uiso 1 1 calc R U . . .
O3 O 0.26846(6) 0.31093(17) 0.69038(8) 0.0272(4) Uani 1 1 d . . . . .
C4 C 0.33834(9) 0.4776(2) 0.85331(10) 0.0194(5) Uani 1 1 d . . . . .
H4 H 0.340581 0.454898 0.891362 0.023 Uiso 1 1 calc R U . . .
O4 O 0.21537(6) 0.41053(16) 0.59766(8) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.30544(9) 0.5741(2) 0.81658(10) 0.0179(5) Uani 1 1 d . . . . .
H5 H 0.284278 0.614823 0.828451 0.021 Uiso 1 1 calc R U . . .
C6 C 0.30372(8) 0.6108(2) 0.76197(10) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.39047(8) 0.37906(19) 0.75191(10) 0.0143(4) Uani 1 1 d . . . . .
C9 C 0.30630(8) 0.4227(2) 0.64157(10) 0.0153(5) Uani 1 1 d . . . . .
H9 H 0.295489 0.413008 0.596197 0.018 Uiso 1 1 calc R U . . .
C8 C 0.36118(8) 0.3669(2) 0.68546(10) 0.0143(4) Uani 1 1 d . . . . .
C10 C 0.38381(9) 0.3007(2) 0.65599(10) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.36987(13) 0.2264(4) 0.55918(13) 0.0636(12) Uani 1 1 d . . . . .
H11A H 0.341803 0.220010 0.513583 0.095 Uiso 1 1 calc R U . . .
H11B H 0.380695 0.143860 0.577621 0.095 Uiso 1 1 calc R U . . .
H11C H 0.400442 0.269706 0.564258 0.095 Uiso 1 1 calc R U . . .
C12 C 0.26331(9) 0.3731(2) 0.64775(10) 0.0174(5) Uani 1 1 d . . . . .
C13 C 0.17055(9) 0.3757(3) 0.60017(13) 0.0345(7) Uani 1 1 d . . . . .
H13A H 0.138049 0.410187 0.563159 0.052 Uiso 1 1 calc R U . . .
H13B H 0.175296 0.407326 0.639659 0.052 Uiso 1 1 calc R U . . .
H13C H 0.167794 0.285852 0.599414 0.052 Uiso 1 1 calc R U . . .
C20 C 0.48598(10) 0.5710(2) 0.83739(13) 0.0282(6) Uani 1 1 d . . . . .
H20 H 0.457050 0.547017 0.792881 0.034 Uiso 1 1 calc R U . . .
C14 C 0.47473(8) 0.3462(2) 0.85772(10) 0.0171(5) Uani 1 1 d . . . . .
C15 C 0.49547(9) 0.4633(2) 0.88095(11) 0.0224(5) Uani 1 1 d . . . . .
C21 C 0.53613(11) 0.5945(3) 0.83771(15) 0.0476(8) Uani 1 1 d . . . . .
H21A H 0.543839 0.522239 0.820797 0.071 Uiso 1 1 calc R U . . .
H21B H 0.566071 0.610282 0.881628 0.071 Uiso 1 1 calc R U . . .
H21C H 0.530561 0.666100 0.810918 0.071 Uiso 1 1 calc R U . . .
C16 C 0.52875(10) 0.4775(3) 0.94724(12) 0.0333(6) Uani 1 1 d . . . . .
H16 H 0.543102 0.556314 0.964487 0.040 Uiso 1 1 calc R U . . .
C17 C 0.54124(11) 0.3795(3) 0.98822(12) 0.0371(7) Uani 1 1 d . . . . .
H17 H 0.563077 0.391819 1.033186 0.045 Uiso 1 1 calc R U . . .
C18 C 0.52214(10) 0.2642(3) 0.96409(12) 0.0308(6) Uani 1 1 d . . . . .
H18 H 0.531904 0.196923 0.992687 0.037 Uiso 1 1 calc R U . . .
C19 C 0.48875(9) 0.2442(2) 0.89850(11) 0.0221(5) Uani 1 1 d . . . . .
C26 C 0.26437(9) 0.7001(2) 0.71216(10) 0.0173(5) Uani 1 1 d . . . . .
H26A H 0.227768 0.676052 0.697736 0.021 Uiso 1 1 calc R U . . .
H26B H 0.271116 0.783995 0.730349 0.021 Uiso 1 1 calc R U . . .
C25 C 0.51164(12) 0.0497(3) 0.86498(19) 0.0570(10) Uani 1 1 d . . . . .
H25A H 0.498001 -0.030776 0.844890 0.085 Uiso 1 1 calc R U . . .
H25B H 0.544318 0.038601 0.907357 0.085 Uiso 1 1 calc R U . . .
H25C H 0.519169 0.099507 0.838263 0.085 Uiso 1 1 calc R U . . .
C24 C 0.45626(14) 0.0364(4) 0.91084(15) 0.0690(13) Uani 1 1 d . . . . .
H24A H 0.432451 0.082049 0.918785 0.104 Uiso 1 1 calc R U . . .
H24B H 0.488856 0.015207 0.951757 0.104 Uiso 1 1 calc R U . . .
H24C H 0.438649 -0.039028 0.887134 0.104 Uiso 1 1 calc R U . . .
C23 C 0.46989(9) 0.1153(2) 0.87191(12) 0.0291(6) Uani 1 1 d . . . . .
H23 H 0.436940 0.123879 0.828070 0.035 Uiso 1 1 calc R U . . .
C22 C 0.46770(13) 0.6864(3) 0.85512(16) 0.0477(8) Uani 1 1 d . . . . .
H22A H 0.458022 0.750262 0.822855 0.072 Uiso 1 1 calc R U . . .
H22B H 0.496566 0.716331 0.897076 0.072 Uiso 1 1 calc R U . . .
H22C H 0.436821 0.666413 0.856752 0.072 Uiso 1 1 calc R U . . .
C27 C 0.25578(9) 0.8065(2) 0.61911(10) 0.0165(5) Uani 1 1 d . . . . .
C28 C 0.28650(9) 0.9137(2) 0.64346(10) 0.0199(5) Uani 1 1 d . . . . .
C29 C 0.27049(10) 1.0184(2) 0.60514(12) 0.0261(5) Uani 1 1 d . . . . .
H29 H 0.290618 1.091896 0.621560 0.031 Uiso 1 1 calc R U . . .
C30 C 0.22568(11) 1.0167(2) 0.54354(12) 0.0318(6) Uani 1 1 d . . . . .
H30 H 0.215210 1.088620 0.517833 0.038 Uiso 1 1 calc R U . . .
C31 C 0.19627(11) 0.9107(2) 0.51951(12) 0.0304(6) Uani 1 1 d . . . . .
H31 H 0.165742 0.910154 0.476964 0.036 Uiso 1 1 calc R U . . .
C32 C 0.21032(9) 0.8038(2) 0.55631(11) 0.0217(5) Uani 1 1 d . . . . .
C33 C 0.33708(9) 0.9197(2) 0.71009(11) 0.0229(5) Uani 1 1 d . . . . .
H33 H 0.342560 0.837258 0.730485 0.028 Uiso 1 1 calc R U . . .
C34 C 0.38521(11) 0.9466(3) 0.70674(14) 0.0357(7) Uani 1 1 d . . . . .
H34A H 0.387597 0.884370 0.680133 0.054 Uiso 1 1 calc R U . . .
H34B H 0.417541 0.944561 0.749958 0.054 Uiso 1 1 calc R U . . .
H34C H 0.381334 1.028156 0.687971 0.054 Uiso 1 1 calc R U . . .
C35 C 0.33179(10) 1.0139(3) 0.75147(12) 0.0304(6) Uani 1 1 d . . . . .
H35A H 0.328916 1.096547 0.734238 0.046 Uiso 1 1 calc R U . . .
H35B H 0.363132 1.009731 0.795405 0.046 Uiso 1 1 calc R U . . .
H35C H 0.299932 0.995897 0.751342 0.046 Uiso 1 1 calc R U . . .
C36 C 0.17675(10) 0.6888(2) 0.52912(12) 0.0278(6) Uani 1 1 d . . . . .
H36 H 0.196854 0.619096 0.558905 0.033 Uiso 1 1 calc R U . . .
C37 C 0.16521(17) 0.6558(4) 0.46390(18) 0.0662(12) Uani 1 1 d . . . . .
H37A H 0.144675 0.579339 0.448985 0.099 Uiso 1 1 calc R U . . .
H37B H 0.198701 0.644632 0.466860 0.099 Uiso 1 1 calc R U . . .
H37C H 0.144767 0.722112 0.433604 0.099 Uiso 1 1 calc R U . . .
C38 C 0.12522(14) 0.7031(4) 0.5248(2) 0.0657(11) Uani 1 1 d . . . . .
H38A H 0.105706 0.773918 0.497720 0.099 Uiso 1 1 calc R U . . .
H38B H 0.132659 0.716142 0.567773 0.099 Uiso 1 1 calc R U . . .
H38C H 0.103788 0.628589 0.506232 0.099 Uiso 1 1 calc R U . . .
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'
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
N2 As1 C1 85.92(9) . . ?
N2 As1 C9 114.37(9) . . ?
C1 As1 C9 85.30(9) . . ?
C7 N1 C14 126.3(2) . . ?
C7 N1 H1 113.9(17) . . ?
C14 N1 H1 119.3(17) . . ?
C6 C1 C2 122.5(2) . . ?
C6 C1 As1 113.57(16) . . ?
C2 C1 As1 122.67(17) . . ?
C10 O2 C11 115.36(19) . . ?
C27 N2 C26 116.92(17) . . ?
C27 N2 As1 118.46(14) . . ?
C26 N2 As1 116.59(13) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 C7 124.9(2) . . ?
C1 C2 C7 116.30(19) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C12 O4 C13 115.55(19) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 118.4(2) . . ?
C1 C6 C26 115.78(19) . . ?
C5 C6 C26 125.5(2) . . ?
N1 C7 C8 122.2(2) . . ?
N1 C7 C2 118.81(19) . . ?
C8 C7 C2 118.95(19) . . ?
C12 C9 C8 116.44(18) . . ?
C12 C9 As1 115.11(15) . . ?
C8 C9 As1 98.31(14) . . ?
C12 C9 H9 108.8 . . ?
C8 C9 H9 108.8 . . ?
As1 C9 H9 108.8 . . ?
C7 C8 C10 119.27(19) . . ?
C7 C8 C9 123.10(19) . . ?
C10 C8 C9 117.62(18) . . ?
O1 C10 O2 120.8(2) . . ?
O1 C10 C8 126.8(2) . . ?
O2 C10 C8 112.36(19) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 122.8(2) . . ?
O3 C12 C9 127.1(2) . . ?
O4 C12 C9 110.05(19) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 C21 109.3(2) . . ?
C15 C20 C22 112.3(2) . . ?
C21 C20 C22 112.0(3) . . ?
C15 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C15 C14 C19 122.0(2) . . ?
C15 C14 N1 120.2(2) . . ?
C19 C14 N1 117.8(2) . . ?
C16 C15 C14 117.4(2) . . ?
C16 C15 C20 119.8(2) . . ?
C14 C15 C20 122.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 117.8(2) . . ?
C18 C19 C23 120.9(2) . . ?
C14 C19 C23 121.3(2) . . ?
N2 C26 C6 107.88(17) . . ?
N2 C26 H26A 110.1 . . ?
C6 C26 H26A 110.1 . . ?
N2 C26 H26B 110.1 . . ?
C6 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C23 C19 114.1(3) . . ?
C24 C23 C25 109.9(3) . . ?
C19 C23 C25 110.1(2) . . ?
C24 C23 H23 107.5 . . ?
C19 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C27 C32 120.5(2) . . ?
C28 C27 N2 120.44(19) . . ?
C32 C27 N2 119.1(2) . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 C33 118.5(2) . . ?
C27 C28 C33 122.5(2) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.4(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 118.3(2) . . ?
C31 C32 C36 120.4(2) . . ?
C27 C32 C36 121.2(2) . . ?
C28 C33 C35 110.9(2) . . ?
C28 C33 C34 111.0(2) . . ?
C35 C33 C34 111.5(2) . . ?
C28 C33 H33 107.8 . . ?
C35 C33 H33 107.8 . . ?
C34 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C37 109.4(3) . . ?
C38 C36 C32 110.8(2) . . ?
C37 C36 C32 112.3(2) . . ?
C38 C36 H36 108.0 . . ?
C37 C36 H36 108.0 . . ?
C32 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 N2 1.8490(18) . ?
As1 C1 1.921(2) . ?
As1 C9 2.046(2) . ?
O1 C10 1.225(3) . ?
N1 C7 1.354(3) . ?
N1 C14 1.434(3) . ?
N1 H1 0.83(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.394(3) . ?
O2 C10 1.351(3) . ?
O2 C11 1.444(3) . ?
N2 C27 1.437(3) . ?
N2 C26 1.478(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.492(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
O3 C12 1.199(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
O4 C12 1.354(3) . ?
O4 C13 1.440(3) . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C26 1.509(3) . ?
C7 C8 1.395(3) . ?
C9 C12 1.490(3) . ?
C9 C8 1.521(3) . ?
C9 H9 1.0000 . ?
C8 C10 1.445(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C15 1.516(3) . ?
C20 C21 1.531(4) . ?
C20 C22 1.532(4) . ?
C20 H20 1.0000 . ?
C14 C15 1.397(3) . ?
C14 C19 1.406(3) . ?
C15 C16 1.397(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 C23 1.539(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C23 1.516(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 C28 1.403(3) . ?
C27 C32 1.407(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.521(3) . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(3) . ?
C31 H31 0.9500 . ?
C32 C36 1.515(4) . ?
C33 C35 1.527(3) . ?
C33 C34 1.529(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.508(4) . ?
C36 C37 1.513(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.83(3) 1.95(3) 2.637(3) 140(2) . yes
