#------------------------------------------------------------------------------
#$Date: 2022-09-14 01:51:37 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711232.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_7711232
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 H45 As N2 O4'
_chemical_formula_sum            'C38 H45 As N2 O4'
_chemical_formula_weight         668.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-27 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.369(3)
_cell_angle_beta                 99.956(3)
_cell_angle_gamma                107.749(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2024(7)
_cell_length_b                   11.4261(7)
_cell_length_c                   16.6186(10)
_cell_measurement_reflns_used    51025
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1742.2(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.0711
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51025
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         2.346
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3824
_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    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0494
_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)+(0.0495P)²+2.6357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6873
_reflns_number_total             8056
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02499c1.cif
_cod_data_source_block           ld210309As1
_cod_database_code               7711232
_shelx_shelxl_version_number     2014/7
_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 0.515
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_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 0.46480(3) 0.61517(2) 0.73362(2) 0.01982(9) Uani 1 1 d . U . . .
O1 O 0.3777(2) 0.84437(19) 0.99866(13) 0.0317(4) Uani 1 1 d . U . . .
N1 N 0.4029(2) 0.5432(2) 0.81668(14) 0.0220(4) Uani 1 1 d . U . . .
C1 C 0.6415(3) 0.7106(2) 0.82537(16) 0.0203(5) Uani 1 1 d . U . . .
O2 O 0.2453(3) 0.8795(2) 0.89009(15) 0.0456(6) Uani 1 1 d . U . . .
N2 N 0.7215(2) 0.7275(2) 0.67041(14) 0.0240(5) Uani 1 1 d . U . . .
C2 C 0.6074(3) 0.7144(2) 0.90320(16) 0.0210(5) Uani 1 1 d . U . . .
C3 C 0.7135(3) 0.7696(3) 0.97879(17) 0.0283(6) Uani 1 1 d . U . . .
H3 H 0.6905 0.7736 1.0321 0.034 Uiso 1 1 calc R U . . .
O3 O 0.2168(2) 0.77021(19) 0.67797(13) 0.0312(4) Uani 1 1 d . U . . .
C4 C 0.8540(3) 0.8192(3) 0.97513(19) 0.0343(7) Uani 1 1 d . U . . .
H4 H 0.9277 0.8562 1.0265 0.041 Uiso 1 1 calc R U . . .
O4 O 0.4110(3) 0.9426(2) 0.74679(18) 0.0504(7) Uani 1 1 d . U . . .
C5 C 0.8883(3) 0.8154(3) 0.89773(19) 0.0314(6) Uani 1 1 d . U . . .
H5 H 0.9851 0.8495 0.8966 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7810(3) 0.7614(3) 0.82093(17) 0.0241(5) Uani 1 1 d . U . . .
C7 C 0.4471(3) 0.6534(2) 0.89158(16) 0.0208(5) Uani 1 1 d . U . . .
H7 H 0.4204 0.6315 0.9431 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3852(3) 0.7479(2) 0.78154(17) 0.0226(5) Uani 1 1 d . U . . .
C8 C 0.3832(3) 0.7487(2) 0.86165(17) 0.0219(5) Uani 1 1 d . U . . .
C10 C 0.3267(3) 0.8312(3) 0.91611(18) 0.0267(6) Uani 1 1 d . U . . .
C12 C 0.3410(3) 0.8332(3) 0.73575(18) 0.0255(5) Uani 1 1 d . U . . .
C11 C 0.3253(4) 0.9203(3) 1.0579(2) 0.0428(8) Uani 1 1 d . U . . .
H11A H 0.3330 1.0010 1.0441 0.064 Uiso 1 1 calc R U . . .
H11B H 0.3821 0.9389 1.1161 0.064 Uiso 1 1 calc R U . . .
H11C H 0.2254 0.8725 1.0535 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1670(4) 0.8450(3) 0.6284(2) 0.0363(7) Uani 1 1 d . U . . .
H13A H 0.2395 0.8823 0.6003 0.054 Uiso 1 1 calc R U . . .
H13B H 0.1490 0.9138 0.6661 0.054 Uiso 1 1 calc R U . . .
H13C H 0.0787 0.7896 0.5853 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3190(3) 0.4151(2) 0.80933(15) 0.0209(5) Uani 1 1 d . U . . .
C15 C 0.3780(3) 0.3185(2) 0.79095(17) 0.0243(5) Uani 1 1 d . U . . .
C16 C 0.2955(3) 0.1932(3) 0.7834(2) 0.0334(6) Uani 1 1 d . U . . .
H16 H 0.3335 0.1273 0.7705 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1595(4) 0.1626(3) 0.7943(2) 0.0396(7) Uani 1 1 d . U . . .
H17 H 0.1050 0.0765 0.7897 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1029(3) 0.2573(3) 0.8118(2) 0.0349(7) Uani 1 1 d . U . . .
H18 H 0.0091 0.2353 0.8193 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1794(3) 0.3844(3) 0.81897(17) 0.0269(6) Uani 1 1 d . U . . .
C20 C 0.5311(3) 0.3519(3) 0.78502(19) 0.0288(6) Uani 1 1 d . U . . .
H20 H 0.5539 0.4267 0.7610 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6297(4) 0.3944(4) 0.8742(2) 0.0471(8) Uani 1 1 d . U . . .
H21A H 0.7289 0.4253 0.8710 0.071 Uiso 1 1 calc R U . . .
H21B H 0.6134 0.3217 0.8983 0.071 Uiso 1 1 calc R U . . .
H21C H 0.6103 0.4635 0.9105 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5572(4) 0.2436(3) 0.7264(2) 0.0442(8) Uani 1 1 d . U . . .
H22A H 0.4870 0.2132 0.6711 0.066 Uiso 1 1 calc R U . . .
H22B H 0.5481 0.1729 0.7521 0.066 Uiso 1 1 calc R U . . .
H22C H 0.6532 0.2752 0.7182 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1104(3) 0.4842(3) 0.8337(2) 0.0352(7) Uani 1 1 d . U . . .
H23 H 0.1818 0.5667 0.8337 0.042 Uiso 1 1 calc R U . A 1
C26 C 0.8173(3) 0.7600(3) 0.73919(17) 0.0246(5) Uani 1 1 d . U . . .
H26 H 0.9144 0.7840 0.7377 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7605(3) 0.7269(3) 0.59209(17) 0.0240(5) Uani 1 1 d . U . . .
C28 C 0.7757(3) 0.6168(3) 0.54441(17) 0.0236(5) Uani 1 1 d . U . . .
C29 C 0.8051(3) 0.6180(3) 0.46559(17) 0.0278(6) Uani 1 1 d . U . . .
H29 H 0.8162 0.5447 0.4322 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8184(3) 0.7230(3) 0.43500(18) 0.0329(6) Uani 1 1 d . U . . .
H30 H 0.8389 0.7218 0.3813 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8018(4) 0.8295(3) 0.4826(2) 0.0380(7) Uani 1 1 d . U . . .
H31 H 0.8111 0.9014 0.4611 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7718(3) 0.8341(3) 0.56159(19) 0.0327(6) Uani 1 1 d . U . . .
C33 C 0.7527(3) 0.4975(3) 0.57514(18) 0.0279(6) Uani 1 1 d . U . . .
H33 H 0.7875 0.5262 0.6387 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5947(4) 0.4176(3) 0.5520(3) 0.0453(8) Uani 1 1 d . U . . .
H34A H 0.5587 0.3856 0.4899 0.068 Uiso 1 1 calc R U . . .
H34B H 0.5430 0.4708 0.5751 0.068 Uiso 1 1 calc R U . . .
H34C H 0.5808 0.3451 0.5762 0.068 Uiso 1 1 calc R U . . .
C35 C 0.8329(5) 0.4147(4) 0.5408(3) 0.0562(10) Uani 1 1 d . U . . .
H35A H 0.7954 0.3797 0.4788 0.084 Uiso 1 1 calc R U . . .
H35B H 0.8209 0.3443 0.5669 0.084 Uiso 1 1 calc R U . . .
H35C H 0.9343 0.4667 0.5543 0.084 Uiso 1 1 calc R U . . .
C36 C 0.7442(5) 0.9478(3) 0.6122(2) 0.0491(9) Uani 1 1 d . U . . .
H36 H 0.7842 0.9562 0.6734 0.059 Uiso 1 1 calc R U . B 1
C37 C 0.5930(7) 0.9209(5) 0.6029(4) 0.0595(11) Uani 0.716(8) 1 d . U P C 1
H37A H 0.5460 0.9063 0.5431 0.089 Uiso 0.716(8) 1 calc R U P C 1
H37B H 0.5789 0.9939 0.6386 0.089 Uiso 0.716(8) 1 calc R U P C 1
H37C H 0.5522 0.8442 0.6207 0.089 Uiso 0.716(8) 1 calc R U P C 1
C38 C 0.8192(9) 1.0769(7) 0.5998(6) 0.0595(11) Uani 0.716(8) 1 d . U P C 1
H38A H 0.7725 1.0809 0.5443 0.089 Uiso 0.716(8) 1 calc R U P C 1
H38B H 0.9190 1.0879 0.6020 0.089 Uiso 0.716(8) 1 calc R U P C 1
H38C H 0.8147 1.1452 0.6451 0.089 Uiso 0.716(8) 1 calc R U P C 1
C24 C 0.0744(11) 0.5077(11) 0.9176(5) 0.0574(16) Uani 0.650(15) 1 d . U P D 1
H24A H 0.0105 0.4273 0.9224 0.086 Uiso 0.650(15) 1 calc R U P D 1
H24B H 0.0273 0.5710 0.9217 0.086 Uiso 0.650(15) 1 calc R U P D 1
H24C H 0.1618 0.5403 0.9637 0.086 Uiso 0.650(15) 1 calc R U P D 1
C25 C -0.0230(11) 0.4547(10) 0.7603(4) 0.0574(16) Uani 0.650(15) 1 d . U P D 1
H25A H 0.0044 0.4507 0.7064 0.086 Uiso 0.650(15) 1 calc R U P D 1
H25B H -0.0630 0.5225 0.7722 0.086 Uiso 0.650(15) 1 calc R U P D 1
H25C H -0.0945 0.3722 0.7561 0.086 Uiso 0.650(15) 1 calc R U P D 1
C37A C 0.5934(18) 0.9570(13) 0.5516(11) 0.0595(11) Uani 0.284(8) 1 d . U P C 2
H37D H 0.6062 0.9600 0.4948 0.089 Uiso 0.284(8) 1 calc R U P C 2
H37E H 0.5781 1.0347 0.5794 0.089 Uiso 0.284(8) 1 calc R U P C 2
H37F H 0.5107 0.8816 0.5462 0.089 Uiso 0.284(8) 1 calc R U P C 2
C38A C 0.860(2) 1.0667(18) 0.6007(17) 0.0595(11) Uani 0.284(8) 1 d . U P C 2
H38D H 0.9551 1.0701 0.6270 0.089 Uiso 0.284(8) 1 calc R U P C 2
H38E H 0.8464 1.1457 0.6280 0.089 Uiso 0.284(8) 1 calc R U P C 2
H38F H 0.8500 1.0584 0.5398 0.089 Uiso 0.284(8) 1 calc R U P C 2
C24A C 0.0256(18) 0.4647(19) 0.9030(10) 0.0574(16) Uani 0.350(15) 1 d . U P D 2
H24D H -0.0062 0.5372 0.9190 0.086 Uiso 0.350(15) 1 calc R U P D 2
H24E H 0.0873 0.4597 0.9533 0.086 Uiso 0.350(15) 1 calc R U P D 2
H24F H -0.0574 0.3851 0.8798 0.086 Uiso 0.350(15) 1 calc R U P D 2
C25A C 0.037(2) 0.4864(17) 0.7548(9) 0.0574(16) Uani 0.350(15) 1 d . U P D 2
H25D H 0.1036 0.5086 0.7199 0.086 Uiso 0.350(15) 1 calc R U P D 2
H25E H -0.0091 0.5504 0.7640 0.086 Uiso 0.350(15) 1 calc R U P D 2
H25F H -0.0361 0.4017 0.7253 0.086 Uiso 0.350(15) 1 calc R U P D 2
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
N1 As1 C1 83.52(10) . . ?
N1 As1 C9 83.45(10) . . ?
C1 As1 C9 88.20(10) . . ?
C10 O1 C11 115.7(2) . . ?
C14 N1 C7 126.6(2) . . ?
C14 N1 As1 129.63(17) . . ?
C7 N1 As1 103.40(16) . . ?
C6 C1 C2 121.4(2) . . ?
C6 C1 As1 130.28(19) . . ?
C2 C1 As1 108.16(19) . . ?
C26 N2 C27 119.8(2) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C7 128.0(2) . . ?
C1 C2 C7 111.7(2) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C12 O3 C13 115.3(2) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 117.9(2) . . ?
C1 C6 C26 121.7(2) . . ?
C5 C6 C26 120.3(3) . . ?
N1 C7 C2 103.7(2) . . ?
N1 C7 C8 104.9(2) . . ?
C2 C7 C8 105.1(2) . . ?
N1 C7 H7 114.0 . . ?
C2 C7 H7 114.0 . . ?
C8 C7 H7 114.0 . . ?
C8 C9 C12 126.0(2) . . ?
C8 C9 As1 108.63(18) . . ?
C12 C9 As1 125.3(2) . . ?
C9 C8 C10 123.8(2) . . ?
C9 C8 C7 112.5(2) . . ?
C10 C8 C7 123.7(2) . . ?
O2 C10 O1 124.3(3) . . ?
O2 C10 C8 124.7(3) . . ?
O1 C10 C8 111.0(2) . . ?
O4 C12 O3 124.5(2) . . ?
O4 C12 C9 124.1(3) . . ?
O3 C12 C9 111.4(2) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.6(2) . . ?
C19 C14 N1 120.8(2) . . ?
C15 C14 N1 118.7(2) . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 C20 120.5(3) . . ?
C14 C15 C20 120.9(2) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 118.1(3) . . ?
C18 C19 C23 120.0(3) . . ?
C14 C19 C23 121.8(3) . . ?
C15 C20 C21 109.4(3) . . ?
C15 C20 C22 113.4(3) . . ?
C21 C20 C22 111.3(3) . . ?
C15 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
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 . . ?
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 . . ?
C25A C23 C19 109.1(7) . . ?
C24 C23 C19 114.2(4) . . ?
C24 C23 C25 110.0(4) . . ?
C19 C23 C25 112.5(4) . . ?
C25A C23 C24A 117.7(8) . . ?
C19 C23 C24A 109.7(7) . . ?
C24 C23 H23 106.5 . . ?
C19 C23 H23 106.5 . . ?
C25 C23 H23 106.5 . . ?
N2 C26 C6 121.2(2) . . ?
N2 C26 H26 119.4 . . ?
C6 C26 H26 119.4 . . ?
C32 C27 C28 121.7(2) . . ?
C32 C27 N2 118.4(2) . . ?
C28 C27 N2 119.7(2) . . ?
C29 C28 C27 117.6(2) . . ?
C29 C28 C33 121.1(2) . . ?
C27 C28 C33 121.3(2) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 117.9(3) . . ?
C31 C32 C36 121.9(3) . . ?
C27 C32 C36 120.1(3) . . ?
C35 C33 C34 109.4(3) . . ?
C35 C33 C28 113.5(3) . . ?
C34 C33 C28 110.4(2) . . ?
C35 C33 H33 107.8 . . ?
C34 C33 H33 107.8 . . ?
C28 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 . . ?
C37 C36 C38 112.4(4) . . ?
C37 C36 C32 111.4(4) . . ?
C38 C36 C32 116.3(4) . . ?
C32 C36 C38A 103.2(7) . . ?
C32 C36 C37A 107.1(5) . . ?
C38A C36 C37A 99.0(10) . . ?
C37 C36 H36 105.2 . . ?
C38 C36 H36 105.2 . . ?
C32 C36 H36 105.2 . . ?
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 . . ?
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 . . ?
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 . . ?
C36 C37A H37D 109.5 . . ?
C36 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36 C38A H38D 109.5 . . ?
C36 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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 N1 1.858(2) . ?
As1 C1 1.975(3) . ?
As1 C9 2.012(3) . ?
O1 C10 1.339(3) . ?
O1 C11 1.452(3) . ?
N1 C14 1.419(3) . ?
N1 C7 1.458(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.392(3) . ?
O2 C10 1.199(3) . ?
N2 C26 1.269(4) . ?
N2 C27 1.424(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.528(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
O3 C12 1.331(3) . ?
O3 C13 1.445(3) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
O4 C12 1.191(3) . ?
C5 C6 1.406(4) . ?
C5 H5 0.9500 . ?
C6 C26 1.467(4) . ?
C7 C8 1.552(3) . ?
C7 H7 1.0000 . ?
C9 C8 1.333(4) . ?
C9 C12 1.483(3) . ?
C8 C10 1.479(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.406(4) . ?
C14 C15 1.413(4) . ?
C15 C16 1.388(4) . ?
C15 C20 1.517(4) . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.512(4) . ?
C20 C21 1.523(5) . ?
C20 C22 1.524(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25A 1.404(13) . ?
C23 C24 1.492(8) . ?
C23 C25 1.557(8) . ?
C23 C24A 1.568(17) . ?
C23 H23 1.0000 . ?
C26 H26 0.9500 . ?
C27 C32 1.403(4) . ?
C27 C28 1.404(4) . ?
C28 C29 1.395(4) . ?
C28 C33 1.522(4) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C36 1.521(4) . ?
C33 C35 1.514(4) . ?
C33 C34 1.522(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 C37 1.450(7) . ?
C36 C38 1.516(8) . ?
C36 C38A 1.58(2) . ?
C36 C37A 1.732(18) . ?
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 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
