#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:47:40 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131577.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_7131577
loop_
_publ_author_name
'Rao, Qian'
'Zhang, Yin'
'Liu, Yin-Ping'
'Jiang, Bo'
'Wang, Xiang'
'Tu, Shu-Jiang'
'Hao, Wen-Juan'
_publ_section_title
;
 Azofuran activation for annulative rearrangement enabled by
 gold(I)/Brønsted acid relay catalysis.
;
_journal_issue                   38
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5725
_journal_page_last               5728
_journal_paper_doi               10.1039/d3cc00531c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C30 H28 N2 O2'
_chemical_formula_weight         448.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.577(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.824(3)
_cell_length_b                   19.701(5)
_cell_length_c                   9.478(2)
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.94
_cell_measurement_theta_min      2.42
_cell_volume                     2528.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13179
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_min         1.825
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4640
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0545
_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)+(0.0927P)²+0.1343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2935
_reflns_number_total             4640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00531c2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7131577.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131577
_shelx_shelxl_version_number     2019/2
_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   0.976
_shelx_estimated_absorpt_t_max   0.991
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'
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
C1 C 0.07519(16) 0.09738(11) 0.4432(2) 0.0465(5) Uani 1 1 d . . . . .
C2 C 0.09255(16) 0.17102(11) 0.4664(2) 0.0482(6) Uani 1 1 d . . . . .
C3 C 0.16662(16) 0.17859(11) 0.5774(2) 0.0489(6) Uani 1 1 d . . . . .
H3 H 0.191680 0.220596 0.611641 0.059 Uiso 1 1 calc R U . . .
C4 C 0.20642(16) 0.11155(10) 0.6431(2) 0.0457(5) Uani 1 1 d . . . . .
C5 C 0.31288(16) 0.10064(11) 0.6380(2) 0.0472(5) Uani 1 1 d . . . . .
C6 C 0.38556(18) 0.05922(12) 0.7058(3) 0.0581(6) Uani 1 1 d . . . . .
C7 C 0.46591(18) 0.06968(13) 0.6347(3) 0.0632(7) Uani 1 1 d . . . . .
H7 H 0.527011 0.048246 0.657168 0.076 Uiso 1 1 calc R U . . .
C8 C 0.43855(16) 0.11574(12) 0.5296(2) 0.0513(6) Uani 1 1 d . . . . .
C9 C 0.48642(17) 0.14914(12) 0.4256(2) 0.0542(6) Uani 1 1 d . . . . .
C10 C 0.5811(2) 0.13218(15) 0.4145(3) 0.0837(9) Uani 1 1 d . . . . .
H10 H 0.615137 0.098988 0.474426 0.100 Uiso 1 1 calc R U . . .
C11 C 0.6258(2) 0.16403(19) 0.3152(4) 0.0995(11) Uani 1 1 d . . . . .
H11 H 0.690048 0.152367 0.309397 0.119 Uiso 1 1 calc R U . . .
C12 C 0.5775(3) 0.21204(19) 0.2258(4) 0.0999(11) Uani 1 1 d . . . . .
H12 H 0.607382 0.232127 0.156661 0.120 Uiso 1 1 calc R U . . .
C13 C 0.4847(3) 0.23062(19) 0.2383(4) 0.1075(12) Uani 1 1 d . . . . .
H13 H 0.451748 0.264465 0.179064 0.129 Uiso 1 1 calc R U . . .
C14 C 0.4397(2) 0.19977(16) 0.3374(3) 0.0803(9) Uani 1 1 d . . . . .
H14 H 0.376554 0.213259 0.345348 0.096 Uiso 1 1 calc R U . . .
C15 C 0.3850(2) 0.01133(15) 0.8286(3) 0.0861(9) Uani 1 1 d . . . . .
H15A H 0.407925 0.034578 0.918030 0.129 Uiso 1 1 calc R U . . .
H15B H 0.427720 -0.026398 0.821389 0.129 Uiso 1 1 calc R U . . .
H15C H 0.319051 -0.004860 0.824849 0.129 Uiso 1 1 calc R U . . .
C16 C 0.18412(18) 0.10723(11) 0.7945(2) 0.0519(6) Uani 1 1 d . . . . .
C17 C 0.0963(2) 0.07945(12) 0.8170(3) 0.0667(7) Uani 1 1 d . . . . .
H17 H 0.052483 0.059912 0.740464 0.080 Uiso 1 1 calc R U . . .
C18 C 0.0735(3) 0.08055(15) 0.9510(4) 0.0919(10) Uani 1 1 d . . . . .
H18 H 0.014450 0.061664 0.964701 0.110 Uiso 1 1 calc R U . . .
C19 C 0.1366(4) 0.10905(19) 1.0645(4) 0.1018(13) Uani 1 1 d . U . . .
H19 H 0.120169 0.109863 1.154970 0.122 Uiso 1 1 calc R U . . .
C20 C 0.2239(3) 0.13643(17) 1.0457(3) 0.0957(11) Uani 1 1 d . . . . .
H20 H 0.267285 0.155124 1.123804 0.115 Uiso 1 1 calc R U . . .
C21 C 0.2485(2) 0.13649(13) 0.9095(3) 0.0717(7) Uani 1 1 d . . . . .
H21 H 0.307307 0.155937 0.896240 0.086 Uiso 1 1 calc R U . . .
C22 C 0.18194(16) -0.03827(11) 0.4339(2) 0.0489(6) Uani 1 1 d . . . . .
C23 C 0.23222(18) -0.00622(12) 0.3413(2) 0.0561(6) Uani 1 1 d . . . . .
H23 H 0.249708 0.039213 0.355572 0.067 Uiso 1 1 calc R U . . .
C24 C 0.25672(19) -0.04123(15) 0.2275(3) 0.0665(7) Uani 1 1 d . . . . .
H24 H 0.289560 -0.018312 0.165323 0.080 Uiso 1 1 calc R U . . .
C25 C 0.2346(2) -0.10833(16) 0.2026(3) 0.0733(8) Uani 1 1 d . . . . .
C26 C 0.1856(2) -0.14040(14) 0.2981(3) 0.0781(8) Uani 1 1 d . . . . .
H26 H 0.169922 -0.186166 0.284803 0.094 Uiso 1 1 calc R U . . .
C27 C 0.15922(19) -0.10625(12) 0.4129(3) 0.0631(7) Uani 1 1 d . . . . .
H27 H 0.126420 -0.129055 0.475306 0.076 Uiso 1 1 calc R U . . .
C28 C 0.2585(3) -0.14559(19) 0.0734(4) 0.1077(12) Uani 1 1 d . . . . .
H28A H 0.317341 -0.125768 0.049367 0.129 Uiso 1 1 calc R U . . .
H28B H 0.273028 -0.192637 0.099531 0.129 Uiso 1 1 calc R U . . .
C29 C 0.1787(3) -0.1434(3) -0.0542(4) 0.1440(17) Uani 1 1 d . . . . .
H29A H 0.118765 -0.159802 -0.029646 0.216 Uiso 1 1 calc R U . . .
H29B H 0.195637 -0.171394 -0.128437 0.216 Uiso 1 1 calc R U . . .
H29C H 0.169246 -0.097451 -0.088068 0.216 Uiso 1 1 calc R U . . .
C30 C 0.03062(19) 0.22241(13) 0.3743(3) 0.0704(7) Uani 1 1 d . . . . .
H30A H 0.053217 0.267140 0.404837 0.106 Uiso 1 1 calc R U . . .
H30B H -0.036987 0.217320 0.383108 0.106 Uiso 1 1 calc R U . . .
H30C H 0.035720 0.215868 0.275723 0.106 Uiso 1 1 calc R U . . .
N1 N 0.14360(13) 0.06489(9) 0.54287(18) 0.0457(5) Uani 1 1 d . . . . .
N2 N 0.15673(14) -0.00486(9) 0.55422(18) 0.0499(5) Uani 1 1 d . . . . .
H2 H 0.109722 -0.022293 0.586419 0.050(7) Uiso 1 1 d R . . . .
O1 O 0.34328(10) 0.13589(7) 0.52940(15) 0.0479(4) Uani 1 1 d . . . . .
O2 O 0.01197(11) 0.06959(8) 0.35258(16) 0.0576(4) Uani 1 1 d . . . . .
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'
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
O2 C1 N1 125.3(2) . . ?
O2 C1 C2 127.9(2) . . ?
N1 C1 C2 106.84(19) . . ?
C3 C2 C1 107.80(19) . . ?
C3 C2 C30 130.7(2) . . ?
C1 C2 C30 121.5(2) . . ?
C2 C3 C4 112.8(2) . . ?
C2 C3 H3 123.6 . . ?
C4 C3 H3 123.6 . . ?
N1 C4 C5 110.20(17) . . ?
N1 C4 C3 99.23(17) . . ?
C5 C4 C3 112.95(17) . . ?
N1 C4 C16 111.50(17) . . ?
C5 C4 C16 114.00(18) . . ?
C3 C4 C16 108.00(17) . . ?
C6 C5 O1 110.53(19) . . ?
C6 C5 C4 135.4(2) . . ?
O1 C5 C4 113.67(18) . . ?
C5 C6 C7 105.3(2) . . ?
C5 C6 C15 129.0(2) . . ?
C7 C6 C15 125.7(2) . . ?
C8 C7 C6 108.5(2) . . ?
C8 C7 H7 125.7 . . ?
C6 C7 H7 125.7 . . ?
C7 C8 O1 108.9(2) . . ?
C7 C8 C9 135.3(2) . . ?
O1 C8 C9 115.80(19) . . ?
C10 C9 C14 117.9(2) . . ?
C10 C9 C8 120.9(2) . . ?
C14 C9 C8 121.3(2) . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 121.1(3) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.1(2) . . ?
C17 C16 C4 120.9(2) . . ?
C21 C16 C4 119.7(2) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 119.3(3) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C27 118.8(2) . . ?
C23 C22 N2 122.4(2) . . ?
C27 C22 N2 118.7(2) . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 122.5(3) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 116.7(2) . . ?
C24 C25 C28 121.9(3) . . ?
C26 C25 C28 121.3(3) . . ?
C25 C26 C27 122.0(3) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C26 119.7(2) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C29 C28 C25 113.7(3) . . ?
C29 C28 H28A 108.8 . . ?
C25 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
C25 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C2 C30 H30A 109.5 . . ?
C2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 N1 N2 125.71(17) . . ?
C1 N1 C4 113.15(17) . . ?
N2 N1 C4 121.13(16) . . ?
N1 N2 C22 116.51(17) . . ?
N1 N2 H2 109.4 . . ?
C22 N2 H2 115.6 . . ?
C8 O1 C5 106.81(17) . . ?
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
C1 O2 1.225(2) . ?
C1 N1 1.356(3) . ?
C1 C2 1.480(3) . ?
C2 C3 1.321(3) . ?
C2 C30 1.490(3) . ?
C3 C4 1.516(3) . ?
C3 H3 0.9300 . ?
C4 N1 1.473(3) . ?
C4 C5 1.498(3) . ?
C4 C16 1.529(3) . ?
C5 C6 1.352(3) . ?
C5 O1 1.375(2) . ?
C6 C7 1.425(3) . ?
C6 C15 1.499(3) . ?
C7 C8 1.344(3) . ?
C7 H7 0.9300 . ?
C8 O1 1.375(3) . ?
C8 C9 1.451(3) . ?
C9 C10 1.375(3) . ?
C9 C14 1.376(3) . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.353(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.387(3) . ?
C16 C21 1.387(3) . ?
C17 C18 1.368(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.399(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.377(3) . ?
C22 C27 1.381(3) . ?
C22 N2 1.419(3) . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(4) . ?
C25 C28 1.520(4) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.465(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N1 N2 1.387(2) . ?
N2 H2 0.8443 . ?
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
O2 C1 C2 C3 178.6(2) . . . . ?
N1 C1 C2 C3 -1.4(2) . . . . ?
O2 C1 C2 C30 -0.4(3) . . . . ?
N1 C1 C2 C30 179.57(19) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C30 C2 C3 C4 177.9(2) . . . . ?
C2 C3 C4 N1 2.7(2) . . . . ?
C2 C3 C4 C5 119.4(2) . . . . ?
C2 C3 C4 C16 -113.6(2) . . . . ?
N1 C4 C5 C6 -87.3(3) . . . . ?
C3 C4 C5 C6 162.7(3) . . . . ?
C16 C4 C5 C6 38.9(4) . . . . ?
N1 C4 C5 O1 84.9(2) . . . . ?
C3 C4 C5 O1 -25.1(3) . . . . ?
C16 C4 C5 O1 -148.88(18) . . . . ?
O1 C5 C6 C7 0.1(3) . . . . ?
C4 C5 C6 C7 172.5(2) . . . . ?
O1 C5 C6 C15 -179.4(3) . . . . ?
C4 C5 C6 C15 -7.0(5) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C15 C6 C7 C8 179.4(3) . . . . ?
C6 C7 C8 O1 0.1(3) . . . . ?
C6 C7 C8 C9 177.2(3) . . . . ?
C7 C8 C9 C10 4.2(4) . . . . ?
O1 C8 C9 C10 -178.9(2) . . . . ?
C7 C8 C9 C14 -174.3(3) . . . . ?
O1 C8 C9 C14 2.7(3) . . . . ?
C14 C9 C10 C11 -1.7(5) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C13 2.3(6) . . . . ?
C11 C12 C13 C14 -1.8(6) . . . . ?
C12 C13 C14 C9 -0.6(6) . . . . ?
C10 C9 C14 C13 2.3(5) . . . . ?
C8 C9 C14 C13 -179.2(3) . . . . ?
N1 C4 C16 C17 -18.6(3) . . . . ?
C5 C4 C16 C17 -144.2(2) . . . . ?
C3 C4 C16 C17 89.4(2) . . . . ?
N1 C4 C16 C21 166.8(2) . . . . ?
C5 C4 C16 C21 41.3(3) . . . . ?
C3 C4 C16 C21 -85.1(3) . . . . ?
C21 C16 C17 C18 -0.3(4) . . . . ?
C4 C16 C17 C18 -174.9(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C18 C19 C20 C21 1.1(5) . . . . ?
C17 C16 C21 C20 0.9(4) . . . . ?
C4 C16 C21 C20 175.5(2) . . . . ?
C19 C20 C21 C16 -1.3(4) . . . . ?
C27 C22 C23 C24 1.8(3) . . . . ?
N2 C22 C23 C24 178.7(2) . . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C23 C24 C25 C28 177.6(3) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C28 C25 C26 C27 -177.0(3) . . . . ?
C23 C22 C27 C26 -1.2(3) . . . . ?
N2 C22 C27 C26 -178.3(2) . . . . ?
C25 C26 C27 C22 0.0(4) . . . . ?
C24 C25 C28 C29 -90.5(4) . . . . ?
C26 C25 C28 C29 86.9(4) . . . . ?
O2 C1 N1 N2 3.5(3) . . . . ?
C2 C1 N1 N2 -176.48(18) . . . . ?
O2 C1 N1 C4 -176.67(19) . . . . ?
C2 C1 N1 C4 3.3(2) . . . . ?
C5 C4 N1 C1 -122.38(19) . . . . ?
C3 C4 N1 C1 -3.6(2) . . . . ?
C16 C4 N1 C1 110.0(2) . . . . ?
C5 C4 N1 N2 57.4(2) . . . . ?
C3 C4 N1 N2 176.18(17) . . . . ?
C16 C4 N1 N2 -70.2(2) . . . . ?
C1 N1 N2 C22 61.0(3) . . . . ?
C4 N1 N2 C22 -118.8(2) . . . . ?
C23 C22 N2 N1 27.8(3) . . . . ?
C27 C22 N2 N1 -155.2(2) . . . . ?
C7 C8 O1 C5 0.0(2) . . . . ?
C9 C8 O1 C5 -177.74(19) . . . . ?
C6 C5 O1 C8 -0.1(2) . . . . ?
C4 C5 O1 C8 -174.23(17) . . . . ?
