#------------------------------------------------------------------------------
#$Date: 2022-06-06 05:03:31 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/86/7158644.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_7158644
loop_
_publ_author_name
'Cheng, Ya-Long'
'Wu, Guoqing'
'Zang, Yong-Jun'
'Hu, Yuan-Yang'
'Qin, Lu-Zhe'
'Wen, Xiaoan'
'Xu, Qing-Long'
_publ_section_title
;
 Diversity synthesis of indole derivatives via catalyst control
 cyclization reaction of 2-indolylmethanols and azonaphthalene.
;
_journal_issue                   19
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3930
_journal_page_last               3939
_journal_paper_doi               10.1039/d2ob00516f
_journal_volume                  20
_journal_year                    2022
_chemical_formula_sum            'C37 H33 N3 O3'
_chemical_formula_weight         567.66
_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
;
2022-03-01 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                78.844(4)
_cell_angle_beta                 81.754(4)
_cell_angle_gamma                75.670(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9864(5)
_cell_length_b                   9.7311(5)
_cell_length_c                   18.0784(9)
_cell_measurement_reflns_used    4927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6830
_cell_measurement_theta_min      4.7330
_cell_volume                     1495.17(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4741
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9827
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.768
_diffrn_reflns_theta_min         4.755
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       bulk
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1712
_refine_ls_wR_factor_ref         0.1763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4938
_reflns_number_total             5548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00516f2.cif
_cod_data_source_block           X_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7158642--7158644.cif.'
_cod_database_code               7158644
_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.
;
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.939
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
O1 O 0.13799(19) 0.11113(19) -0.02244(8) 0.0279(4) Uani 1 1 d . . . . .
O2 O 0.29110(17) 0.08703(17) 0.07002(8) 0.0215(3) Uani 1 1 d . . . . .
N1 N 0.0298(2) 0.09436(19) 0.34267(9) 0.0186(4) Uani 1 1 d . . . . .
H1A H -0.0325 0.1776 0.3383 0.022 Uiso 1 1 calc R U . . .
N2 N 0.1111(2) -0.05162(19) 0.16872(9) 0.0176(4) Uani 1 1 d . . . . .
N3 N 0.0885(2) -0.0170(2) 0.09222(9) 0.0189(4) Uani 1 1 d . . . . .
H3A H 0.0203 -0.0492 0.0761 0.023 Uiso 1 1 calc R U . . .
C1 C -0.0159(2) 0.0257(2) 0.21913(11) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.0532(2) -0.0009(2) 0.29360(11) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.1230(2) 0.0346(2) 0.40062(11) 0.0189(4) Uani 1 1 d . . . . .
C4 C 0.1428(3) 0.0965(2) 0.46054(12) 0.0231(5) Uani 1 1 d . . . . .
H4A H 0.0843 0.1867 0.4684 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2529(3) 0.0187(3) 0.50809(12) 0.0268(5) Uani 1 1 d . . . . .
H5A H 0.2691 0.0566 0.5489 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3401(3) -0.1166(3) 0.49534(13) 0.0268(5) Uani 1 1 d . . . . .
H6A H 0.4151 -0.1660 0.5274 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3183(3) -0.1789(2) 0.43689(12) 0.0227(5) Uani 1 1 d . . . . .
H7A H 0.3776 -0.2691 0.4297 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2048(2) -0.1045(2) 0.38774(11) 0.0182(4) Uani 1 1 d . . . . .
C9 C 0.1542(2) -0.1267(2) 0.31930(11) 0.0166(4) Uani 1 1 d . . . . .
C10 C 0.2039(2) -0.2383(2) 0.27171(11) 0.0173(4) Uani 1 1 d . . . . .
C11 C 0.2682(2) -0.3868(2) 0.29760(12) 0.0187(4) Uani 1 1 d . . . . .
C12 C 0.2585(2) -0.4482(2) 0.37592(12) 0.0206(4) Uani 1 1 d . . . . .
H12A H 0.2117 -0.3900 0.4118 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3171(3) -0.5916(2) 0.39904(13) 0.0236(5) Uani 1 1 d . . . . .
H13A H 0.3092 -0.6295 0.4504 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3890(3) -0.6823(2) 0.34628(13) 0.0250(5) Uani 1 1 d . . . . .
H14A H 0.4293 -0.7794 0.3628 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3998(3) -0.6276(2) 0.27060(13) 0.0241(5) Uani 1 1 d . . . . .
H15A H 0.4483 -0.6879 0.2359 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3381(2) -0.4801(2) 0.24439(12) 0.0205(4) Uani 1 1 d . . . . .
C17 C 0.3391(2) -0.4233(2) 0.16620(12) 0.0218(5) Uani 1 1 d . . . . .
H17A H 0.3928 -0.4803 0.1309 0.026 Uiso 1 1 calc R U . . .
C18 C 0.2621(2) -0.2856(2) 0.14194(12) 0.0208(4) Uani 1 1 d . . . . .
H18A H 0.2581 -0.2522 0.0903 0.025 Uiso 1 1 calc R U . . .
C19 C 0.1888(2) -0.1937(2) 0.19414(11) 0.0171(4) Uani 1 1 d . . . . .
C20 C -0.1620(2) -0.0347(2) 0.23066(11) 0.0173(4) Uani 1 1 d . . . . .
C21 C -0.2882(3) 0.0222(2) 0.27919(12) 0.0221(5) Uani 1 1 d . . . . .
H21A H -0.2814 0.0933 0.3055 0.026 Uiso 1 1 calc R U . . .
C22 C -0.4236(3) -0.0261(2) 0.28858(14) 0.0266(5) Uani 1 1 d . . . . .
H22A H -0.5061 0.0115 0.3217 0.032 Uiso 1 1 calc R U . . .
C23 C -0.4363(3) -0.1306(3) 0.24873(14) 0.0261(5) Uani 1 1 d . . . . .
H23A H -0.5281 -0.1609 0.2538 0.031 Uiso 1 1 calc R U . . .
C24 C -0.3118(3) -0.1890(2) 0.20171(12) 0.0226(5) Uani 1 1 d . . . . .
H24A H -0.3194 -0.2598 0.1754 0.027 Uiso 1 1 calc R U . . .
C25 C -0.1748(2) -0.1430(2) 0.19327(11) 0.0188(4) Uani 1 1 d . . . . .
H25A H -0.0908 -0.1849 0.1623 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1707(2) 0.0658(2) 0.04235(12) 0.0200(4) Uani 1 1 d . . . . .
C27 C 0.3742(3) 0.1850(3) 0.02073(13) 0.0272(5) Uani 1 1 d . . . . .
H27A H 0.3066 0.2794 0.0095 0.033 Uiso 1 1 calc R U . . .
H27B H 0.4141 0.1499 -0.0266 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5043(3) 0.1927(3) 0.06225(14) 0.0291(5) Uani 1 1 d . . . . .
H28A H 0.5628 0.2569 0.0314 0.044 Uiso 1 1 calc R U . . .
H28B H 0.4631 0.2275 0.1089 0.044 Uiso 1 1 calc R U . . .
H28C H 0.5701 0.0986 0.0730 0.044 Uiso 1 1 calc R U . . .
C29 C -0.0471(2) 0.1853(2) 0.18290(11) 0.0193(4) Uani 1 1 d . . . . .
C30 C 0.0622(2) 0.2647(2) 0.18260(12) 0.0213(4) Uani 1 1 d . . . . .
H30A H 0.1507 0.2222 0.2070 0.026 Uiso 1 1 calc R U . . .
C31 C 0.0408(3) 0.4065(2) 0.14639(13) 0.0257(5) Uani 1 1 d . . . . .
H31A H 0.1142 0.4588 0.1473 0.031 Uiso 1 1 calc R U . . .
C32 C -0.0898(3) 0.4707(2) 0.10875(14) 0.0288(5) Uani 1 1 d . . . . .
H32A H -0.1040 0.5656 0.0842 0.035 Uiso 1 1 calc R U . . .
C33 C -0.1983(3) 0.3923(3) 0.10812(14) 0.0321(6) Uani 1 1 d . . . . .
H33A H -0.2858 0.4345 0.0829 0.039 Uiso 1 1 calc R U . . .
C34 C -0.1774(3) 0.2504(3) 0.14500(13) 0.0262(5) Uani 1 1 d . . . . .
H34A H -0.2512 0.1986 0.1443 0.031 Uiso 1 1 calc R U . . .
O3 O 0.97727(19) 0.39083(17) 0.35092(10) 0.0300(4) Uani 1 1 d . . . . .
C35 C 0.7179(3) 0.4601(3) 0.3254(2) 0.0489(8) Uani 1 1 d . . . . .
H35A H 0.6332 0.5395 0.3125 0.073 Uiso 1 1 calc R U . . .
H35B H 0.7419 0.4005 0.2868 0.073 Uiso 1 1 calc R U . . .
H35C H 0.6901 0.4045 0.3731 0.073 Uiso 1 1 calc R U . . .
C36 C 0.8563(3) 0.5158(2) 0.33150(14) 0.0262(5) Uani 1 1 d . . . . .
C37 C 0.8313(4) 0.6148(3) 0.38836(18) 0.0471(7) Uani 1 1 d . . . . .
H37A H 0.7505 0.6974 0.3746 0.071 Uiso 1 1 calc R U . . .
H37B H 0.8026 0.5653 0.4377 0.071 Uiso 1 1 calc R U . . .
H37C H 0.9249 0.6450 0.3892 0.071 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 0.0181 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'
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
C26 O2 C27 115.37(16) . . ?
C2 N1 C3 108.52(17) . . ?
C2 N1 H1A 125.7 . . ?
C3 N1 H1A 125.7 . . ?
N3 N2 C19 116.32(16) . . ?
N3 N2 C1 114.10(15) . . ?
C19 N2 C1 120.19(16) . . ?
C26 N3 N2 121.93(17) . . ?
C26 N3 H3A 119.0 . . ?
N2 N3 H3A 119.0 . . ?
N2 C1 C2 103.32(15) . . ?
N2 C1 C29 106.38(16) . . ?
C2 C1 C29 112.13(17) . . ?
N2 C1 C20 112.70(16) . . ?
C2 C1 C20 109.76(16) . . ?
C29 C1 C20 112.20(16) . . ?
N1 C2 C9 110.85(17) . . ?
N1 C2 C1 126.05(18) . . ?
C9 C2 C1 123.07(18) . . ?
N1 C3 C4 128.3(2) . . ?
N1 C3 C8 108.05(17) . . ?
C4 C3 C8 123.64(19) . . ?
C5 C4 C3 117.3(2) . . ?
C5 C4 H4A 121.3 . . ?
C3 C4 H4A 121.3 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C7 C6 C5 122.0(2) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C7 C8 C3 116.97(19) . . ?
C7 C8 C9 136.4(2) . . ?
C3 C8 C9 106.34(18) . . ?
C2 C9 C8 106.11(18) . . ?
C2 C9 C10 119.23(18) . . ?
C8 C9 C10 133.93(19) . . ?
C19 C10 C11 118.18(19) . . ?
C19 C10 C9 116.35(18) . . ?
C11 C10 C9 125.46(18) . . ?
C16 C11 C12 117.75(19) . . ?
C16 C11 C10 120.06(19) . . ?
C12 C11 C10 122.11(19) . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C15 C14 C13 119.9(2) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 121.7(2) . . ?
C17 C16 C11 118.6(2) . . ?
C15 C16 C11 119.6(2) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 120.82(19) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C10 C19 N2 118.95(18) . . ?
C10 C19 C18 120.31(19) . . ?
N2 C19 C18 120.50(18) . . ?
C25 C20 C21 118.23(19) . . ?
C25 C20 C1 122.36(18) . . ?
C21 C20 C1 119.39(18) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C24 C25 C20 120.7(2) . . ?
C24 C25 H25A 119.6 . . ?
C20 C25 H25A 119.6 . . ?
O1 C26 O2 124.4(2) . . ?
O1 C26 N3 121.85(19) . . ?
O2 C26 N3 113.69(18) . . ?
O2 C27 C28 106.63(18) . . ?
O2 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O2 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.5(2) . . ?
C30 C29 C1 119.77(18) . . ?
C34 C29 C1 121.51(19) . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 120.2(2) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 119.4(2) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 120.3(2) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C33 C34 C29 120.7(2) . . ?
C33 C34 H34A 119.7 . . ?
C29 C34 H34A 119.7 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 110.5(2) . . ?
O3 C36 C35 105.95(19) . . ?
C37 C36 C35 114.5(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 . . ?
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
O1 C26 1.220(3) . ?
O2 C26 1.330(3) . ?
O2 C27 1.447(3) . ?
N1 C2 1.364(3) . ?
N1 C3 1.383(3) . ?
N1 H1A 0.8600 . ?
N2 N3 1.391(2) . ?
N2 C19 1.406(3) . ?
N2 C1 1.497(3) . ?
N3 C26 1.353(3) . ?
N3 H3A 0.8600 . ?
C1 C2 1.514(3) . ?
C1 C29 1.537(3) . ?
C1 C20 1.539(3) . ?
C2 C9 1.374(3) . ?
C3 C4 1.389(3) . ?
C3 C8 1.417(3) . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.398(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.374(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.414(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.448(3) . ?
C9 C10 1.460(3) . ?
C10 C19 1.401(3) . ?
C10 C11 1.429(3) . ?
C11 C16 1.424(3) . ?
C11 C12 1.426(3) . ?
C12 C13 1.369(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.405(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.367(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.418(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.414(3) . ?
C17 C18 1.366(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.408(3) . ?
C18 H18A 0.9300 . ?
C20 C25 1.393(3) . ?
C20 C21 1.398(3) . ?
C21 C22 1.387(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.389(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.377(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.390(3) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C27 C28 1.500(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.390(3) . ?
C29 C34 1.392(3) . ?
C30 C31 1.388(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.391(3) . ?
C31 H31A 0.9300 . ?
C32 C33 1.381(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.392(3) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
O3 C36 1.440(3) . ?
C35 C36 1.499(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.498(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
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
C19 N2 N3 C26 -106.4(2) . . . . ?
C1 N2 N3 C26 106.9(2) . . . . ?
N3 N2 C1 C2 -166.48(16) . . . . ?
C19 N2 C1 C2 48.2(2) . . . . ?
N3 N2 C1 C29 -48.2(2) . . . . ?
C19 N2 C1 C29 166.46(17) . . . . ?
N3 N2 C1 C20 75.1(2) . . . . ?
C19 N2 C1 C20 -70.2(2) . . . . ?
C3 N1 C2 C9 3.2(2) . . . . ?
C3 N1 C2 C1 -174.88(18) . . . . ?
N2 C1 C2 N1 143.34(19) . . . . ?
C29 C1 C2 N1 29.2(3) . . . . ?
C20 C1 C2 N1 -96.2(2) . . . . ?
N2 C1 C2 C9 -34.5(2) . . . . ?
C29 C1 C2 C9 -148.65(19) . . . . ?
C20 C1 C2 C9 85.9(2) . . . . ?
C2 N1 C3 C4 176.2(2) . . . . ?
C2 N1 C3 C8 -1.3(2) . . . . ?
N1 C3 C4 C5 -174.8(2) . . . . ?
C8 C3 C4 C5 2.4(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C3 2.2(3) . . . . ?
C6 C7 C8 C9 175.1(2) . . . . ?
N1 C3 C8 C7 174.03(18) . . . . ?
C4 C3 C8 C7 -3.7(3) . . . . ?
N1 C3 C8 C9 -0.8(2) . . . . ?
C4 C3 C8 C9 -178.5(2) . . . . ?
N1 C2 C9 C8 -3.6(2) . . . . ?
C1 C2 C9 C8 174.51(18) . . . . ?
N1 C2 C9 C10 -175.16(17) . . . . ?
C1 C2 C9 C10 3.0(3) . . . . ?
C7 C8 C9 C2 -170.7(2) . . . . ?
C3 C8 C9 C2 2.7(2) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C3 C8 C9 C10 172.4(2) . . . . ?
C2 C9 C10 C19 21.0(3) . . . . ?
C8 C9 C10 C19 -147.7(2) . . . . ?
C2 C9 C10 C11 -160.12(19) . . . . ?
C8 C9 C10 C11 31.2(4) . . . . ?
C19 C10 C11 C16 10.3(3) . . . . ?
C9 C10 C11 C16 -168.50(19) . . . . ?
C19 C10 C11 C12 -166.47(19) . . . . ?
C9 C10 C11 C12 14.7(3) . . . . ?
C16 C11 C12 C13 1.2(3) . . . . ?
C10 C11 C12 C13 178.1(2) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C17 -175.8(2) . . . . ?
C14 C15 C16 C11 2.0(3) . . . . ?
C12 C11 C16 C17 175.60(19) . . . . ?
C10 C11 C16 C17 -1.3(3) . . . . ?
C12 C11 C16 C15 -2.3(3) . . . . ?
C10 C11 C16 C15 -179.20(19) . . . . ?
C15 C16 C17 C18 171.7(2) . . . . ?
C11 C16 C17 C18 -6.1(3) . . . . ?
C16 C17 C18 C19 4.4(3) . . . . ?
C11 C10 C19 N2 173.36(17) . . . . ?
C9 C10 C19 N2 -7.7(3) . . . . ?
C11 C10 C19 C18 -12.2(3) . . . . ?
C9 C10 C19 C18 166.73(18) . . . . ?
N3 N2 C19 C10 -174.84(17) . . . . ?
C1 N2 C19 C10 -30.3(3) . . . . ?
N3 N2 C19 C18 10.8(3) . . . . ?
C1 N2 C19 C18 155.33(18) . . . . ?
C17 C18 C19 C10 5.0(3) . . . . ?
C17 C18 C19 N2 179.37(18) . . . . ?
N2 C1 C20 C25 -4.2(3) . . . . ?
C2 C1 C20 C25 -118.7(2) . . . . ?
C29 C1 C20 C25 115.9(2) . . . . ?
N2 C1 C20 C21 177.09(17) . . . . ?
C2 C1 C20 C21 62.5(2) . . . . ?
C29 C1 C20 C21 -62.8(2) . . . . ?
C25 C20 C21 C22 -1.2(3) . . . . ?
C1 C20 C21 C22 177.56(19) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C24 2.1(4) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C20 -1.6(3) . . . . ?
C21 C20 C25 C24 2.5(3) . . . . ?
C1 C20 C25 C24 -176.23(18) . . . . ?
C27 O2 C26 O1 7.5(3) . . . . ?
C27 O2 C26 N3 -174.95(19) . . . . ?
N2 N3 C26 O1 -170.6(2) . . . . ?
N2 N3 C26 O2 11.9(3) . . . . ?
C26 O2 C27 C28 -179.70(19) . . . . ?
N2 C1 C29 C30 -69.5(2) . . . . ?
C2 C1 C29 C30 42.8(3) . . . . ?
C20 C1 C29 C30 166.82(18) . . . . ?
N2 C1 C29 C34 105.5(2) . . . . ?
C2 C1 C29 C34 -142.2(2) . . . . ?
C20 C1 C29 C34 -18.1(3) . . . . ?
C34 C29 C30 C31 1.0(3) . . . . ?
C1 C29 C30 C31 176.21(19) . . . . ?
C29 C30 C31 C32 -1.0(3) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C29 -0.1(4) . . . . ?
C30 C29 C34 C33 -0.5(3) . . . . ?
C1 C29 C34 C33 -175.6(2) . . . . ?
