#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:56:31 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293922 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/00/7160046.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_7160046
loop_
_publ_author_name
'Wang, Wei'
'Zheng, Lan'
'Liang, Wen-Jie'
'Fu, Xin-Yi'
'Zhang, Yu-Qing'
'Meng, Ru-Fang'
'Zhang, Huan'
'Lin, Chenxiang'
'Su, Wei'
'Xiao, Jun-An'
_publ_section_title
;
 Au(I)/Sc(III)-co-catalyzed tandem spiroannulation/cycloisomerization of
 3-(2-ethynylaryl)-N-tosylaziridines with indoles to access
 5H-benzo[b]carbazoles.
;
_journal_issue                   29
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5999
_journal_page_last               6003
_journal_paper_doi               10.1039/d4ob00782d
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C3.87 H3.63 F0.13 N0.25 O0.75 S0.13'
_chemical_formula_weight         72.08
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-10-15 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.673(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   12.9151(17)
_cell_length_b                   15.309(2)
_cell_length_c                   14.3386(18)
_cell_measurement_reflns_used    6361
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      1.59
_cell_volume                     2802.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16664
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9507
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BAR
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0855P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                3579
_reflns_number_total             6361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ob00782d2.cif
_cod_data_source_block           ja
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160046--7160048.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7160046
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.37113(5) 0.19725(5) 0.02969(5) 0.0375(2) Uani 1 1 d . . .
O6 O 0.47140(14) 0.23244(14) 0.01933(15) 0.0485(6) Uani 1 1 d . . .
N2? N 0.31769(17) 0.16656(15) -0.07746(16) 0.0340(6) Uani 1 1 d . . .
N1 N 0.28291(17) -0.02436(15) -0.04128(17) 0.0380(6) Uani 1 1 d . . .
H1A H 0.3486 -0.0132 -0.0265 0.046 Uiso 1 1 calc R . .
O5 O 0.50195(16) 0.06587(14) -0.08414(16) 0.0497(6) Uani 1 1 d . . .
O4 O 0.48974(17) 0.09393(15) -0.23898(16) 0.0525(6) Uani 1 1 d . . .
O3 O 0.36201(17) 0.12696(13) 0.09336(14) 0.0482(6) Uani 1 1 d . . .
C30 C 0.2069(2) 0.03601(18) -0.07408(19) 0.0329(7) Uani 1 1 d . . .
F F 0.26567(17) -0.33465(12) 0.01534(15) 0.0704(6) Uani 1 1 d . . .
C29 C 0.4632(2) 0.1039(2) -0.1536(2) 0.0390(7) Uani 1 1 d . . .
O2 O 0.51458(16) 0.26459(14) -0.18950(16) 0.0507(6) Uani 1 1 d . . .
C28 C 0.2374(2) -0.10588(19) -0.0356(2) 0.0342(7) Uani 1 1 d . . .
C27 C 0.1250(2) 0.17254(19) -0.12590(19) 0.0354(7) Uani 1 1 d . . .
C26 C 0.2167(2) 0.12398(19) -0.09041(19) 0.0334(7) Uani 1 1 d . . .
O1 O 0.36613(17) 0.32956(15) -0.16522(18) 0.0591(7) Uani 1 1 d . . .
C25 C 0.0172(2) 0.0378(2) -0.12726(19) 0.0375(7) Uani 1 1 d . . .
C24 C 0.2105(2) 0.2655(2) 0.1103(2) 0.0385(7) Uani 1 1 d . . .
H24A H 0.1969 0.2085 0.1274 0.046 Uiso 1 1 calc R . .
C23 C -0.0626(2) 0.1799(2) -0.1834(2) 0.0477(9) Uani 1 1 d . . .
H23A H -0.1276 0.1530 -0.1978 0.057 Uiso 1 1 calc R . .
C22 C 0.1287(2) -0.0993(2) -0.0662(2) 0.0362(7) Uani 1 1 d . . .
C21 C 0.1294(2) 0.2638(2) -0.1431(2) 0.0436(8) Uani 1 1 d . . .
H21A H 0.1933 0.2927 -0.1301 0.052 Uiso 1 1 calc R . .
C20 C 0.1071(2) -0.00752(19) -0.09150(19) 0.0348(7) Uani 1 1 d . . .
C19 C 0.0681(2) -0.1745(2) -0.0657(2) 0.0455(8) Uani 1 1 d . . .
H19A H -0.0040 -0.1718 -0.0844 0.055 Uiso 1 1 calc R . .
C18 C 0.4179(2) 0.2654(2) -0.1697(2) 0.0427(8) Uani 1 1 d . . .
C17 C 0.0259(2) 0.1287(2) -0.1452(2) 0.0375(7) Uani 1 1 d . . .
C16 C 0.3767(2) 0.17205(19) -0.1567(2) 0.0367(7) Uani 1 1 d . . .
H16A H 0.3266 0.1594 -0.2135 0.044 Uiso 1 1 calc R . .
C15 C 0.2859(2) -0.1843(2) -0.0070(2) 0.0431(8) Uani 1 1 d . . .
H15A H 0.3577 -0.1883 0.0130 0.052 Uiso 1 1 calc R . .
C14 C -0.0549(3) 0.2668(2) -0.1995(2) 0.0566(10) Uani 1 1 d . . .
H14A H -0.1141 0.2982 -0.2247 0.068 Uiso 1 1 calc R . .
C13 C 0.1668(3) 0.4183(2) 0.1086(2) 0.0480(8) Uani 1 1 d . . .
C12 C 0.1151(3) -0.2533(2) -0.0376(2) 0.0511(9) Uani 1 1 d . . .
H12A H 0.0752 -0.3038 -0.0373 0.061 Uiso 1 1 calc R . .
C11 C 0.0419(2) 0.3095(2) -0.1782(2) 0.0519(9) Uani 1 1 d . . .
H11A H 0.0462 0.3693 -0.1882 0.062 Uiso 1 1 calc R . .
C10 C 0.1487(2) 0.3330(2) 0.1332(2) 0.0434(8) Uani 1 1 d . . .
H10A H 0.0934 0.3210 0.1659 0.052 Uiso 1 1 calc R . .
C9 C 0.2929(2) 0.28293(19) 0.0619(2) 0.0364(7) Uani 1 1 d . . .
C8 C 0.2211(3) -0.2555(2) -0.0103(2) 0.0469(8) Uani 1 1 d . . .
C7 C -0.0876(2) -0.0074(2) -0.1472(2) 0.0543(9) Uani 1 1 d . . .
H7A H -0.0791 -0.0681 -0.1312 0.081 Uiso 1 1 calc R . .
H7B H -0.1150 -0.0018 -0.2130 0.081 Uiso 1 1 calc R . .
H7C H -0.1352 0.0189 -0.1102 0.081 Uiso 1 1 calc R . .
C6 C 0.3138(3) 0.3688(2) 0.0382(2) 0.0529(9) Uani 1 1 d . . .
H6B H 0.3700 0.3811 0.0067 0.064 Uiso 1 1 calc R . .
C5 C 0.5924(3) 0.0554(2) -0.2431(3) 0.0653(11) Uani 1 1 d . . .
H5A H 0.5936 -0.0048 -0.2219 0.078 Uiso 1 1 calc R . .
H5B H 0.6461 0.0874 -0.2022 0.078 Uiso 1 1 calc R . .
C4 C 0.2505(3) 0.4351(2) 0.0617(3) 0.0596(10) Uani 1 1 d . . .
H4A H 0.2645 0.4923 0.0458 0.072 Uiso 1 1 calc R . .
C3 C 0.5585(3) 0.3483(2) -0.2109(3) 0.0623(10) Uani 1 1 d . . .
H3B H 0.5738 0.3830 -0.1539 0.075 Uiso 1 1 calc R . .
H3C H 0.5088 0.3801 -0.2559 0.075 Uiso 1 1 calc R . .
C2 C 0.6128(4) 0.0594(4) -0.3411(3) 0.1078(18) Uani 1 1 d . . .
H2A H 0.6800 0.0340 -0.3450 0.162 Uiso 1 1 calc R . .
H2B H 0.6123 0.1192 -0.3612 0.162 Uiso 1 1 calc R . .
H2C H 0.5595 0.0275 -0.3810 0.162 Uiso 1 1 calc R . .
C1 C 0.6554(3) 0.3317(3) -0.2508(3) 0.0862(14) Uani 1 1 d . . .
H1B H 0.6859 0.3863 -0.2652 0.129 Uiso 1 1 calc R . .
H1C H 0.6394 0.2977 -0.3074 0.129 Uiso 1 1 calc R . .
H1D H 0.7041 0.3003 -0.2057 0.129 Uiso 1 1 calc R . .
C40 C 0.0973(3) 0.4921(3) 0.1330(3) 0.0756(12) Uani 1 1 d . . .
H40A H 0.0434 0.4689 0.1653 0.113 Uiso 1 1 calc R . .
H40B H 0.0658 0.5207 0.0762 0.113 Uiso 1 1 calc R . .
H40C H 0.1386 0.5334 0.1731 0.113 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O3 S1 O6 120.89(14) . . ?
O3 S1 N2? 108.46(13) . . ?
O6 S1 N2? 105.54(12) . . ?
O3 S1 C9 106.76(13) . . ?
O6 S1 C9 108.13(13) . . ?
N2? S1 C9 106.23(13) . . ?
C26 N2? C16 119.5(2) . . ?
C26 N2? S1 119.31(18) . . ?
C16 N2? S1 120.77(18) . . ?
C30 N1 C28 109.7(2) . . ?
C30 N1 H1A 125.2 . . ?
C28 N1 H1A 125.2 . . ?
C29 O4 C5 116.5(3) . . ?
C26 C30 N1 129.4(3) . . ?
C26 C30 C20 121.8(3) . . ?
N1 C30 C20 108.8(2) . . ?
O5 C29 O4 125.3(3) . . ?
O5 C29 C16 124.7(3) . . ?
O4 C29 C16 110.0(3) . . ?
C18 O2 C3 116.6(3) . . ?
N1 C28 C15 128.2(3) . . ?
N1 C28 C22 109.2(2) . . ?
C15 C28 C22 122.5(3) . . ?
C21 C27 C26 121.4(3) . . ?
C21 C27 C17 119.0(3) . . ?
C26 C27 C17 119.6(3) . . ?
C30 C26 C27 118.5(3) . . ?
C30 C26 N2? 121.6(2) . . ?
C27 C26 N2? 119.7(2) . . ?
C20 C25 C17 118.2(3) . . ?
C20 C25 C7 121.3(3) . . ?
C17 C25 C7 120.5(3) . . ?
C10 C24 C9 119.6(3) . . ?
C10 C24 H24A 120.2 . . ?
C9 C24 H24A 120.2 . . ?
C14 C23 C17 122.0(3) . . ?
C14 C23 H23A 119.0 . . ?
C17 C23 H23A 119.0 . . ?
C19 C22 C28 118.3(3) . . ?
C19 C22 C20 135.0(3) . . ?
C28 C22 C20 106.7(3) . . ?
C11 C21 C27 121.1(3) . . ?
C11 C21 H21A 119.4 . . ?
C27 C21 H21A 119.4 . . ?
C25 C20 C30 120.8(3) . . ?
C25 C20 C22 133.6(3) . . ?
C30 C20 C22 105.6(2) . . ?
C12 C19 C22 120.1(3) . . ?
C12 C19 H19A 120.0 . . ?
C22 C19 H19A 120.0 . . ?
O1 C18 O2 125.0(3) . . ?
O1 C18 C16 123.2(3) . . ?
O2 C18 C16 111.7(3) . . ?
C25 C17 C23 121.8(3) . . ?
C25 C17 C27 121.0(3) . . ?
C23 C17 C27 117.1(3) . . ?
N2? C16 C29 113.8(2) . . ?
N2? C16 C18 112.1(2) . . ?
C29 C16 C18 111.9(2) . . ?
N2? C16 H16A 106.2 . . ?
C29 C16 H16A 106.2 . . ?
C18 C16 H16A 106.2 . . ?
C8 C15 C28 115.6(3) . . ?
C8 C15 H15A 122.2 . . ?
C28 C15 H15A 122.2 . . ?
C23 C14 C11 120.5(3) . . ?
C23 C14 H14A 119.8 . . ?
C11 C14 H14A 119.8 . . ?
C4 C13 C10 118.4(3) . . ?
C4 C13 C40 120.6(3) . . ?
C10 C13 C40 121.0(3) . . ?
C8 C12 C19 118.8(3) . . ?
C8 C12 H12A 120.6 . . ?
C19 C12 H12A 120.6 . . ?
C21 C11 C14 120.3(3) . . ?
C21 C11 H11A 119.9 . . ?
C14 C11 H11A 119.9 . . ?
C24 C10 C13 121.5(3) . . ?
C24 C10 H10A 119.3 . . ?
C13 C10 H10A 119.3 . . ?
C24 C9 C6 119.8(3) . . ?
C24 C9 S1 120.3(2) . . ?
C6 C9 S1 119.9(2) . . ?
C12 C8 F 117.6(3) . . ?
C12 C8 C15 124.7(3) . . ?
F C8 C15 117.7(3) . . ?
C25 C7 H7A 109.5 . . ?
C25 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C25 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C6 C9 119.5(3) . . ?
C4 C6 H6B 120.3 . . ?
C9 C6 H6B 120.3 . . ?
O4 C5 C2 108.5(3) . . ?
O4 C5 H5A 110.0 . . ?
C2 C5 H5A 110.0 . . ?
O4 C5 H5B 110.0 . . ?
C2 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C6 C4 C13 121.3(3) . . ?
C6 C4 H4A 119.4 . . ?
C13 C4 H4A 119.4 . . ?
O2 C3 C1 108.1(3) . . ?
O2 C3 H3B 110.1 . . ?
C1 C3 H3B 110.1 . . ?
O2 C3 H3C 110.1 . . ?
C1 C3 H3C 110.1 . . ?
H3B C3 H3C 108.4 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C13 C40 H40A 109.5 . . ?
C13 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C13 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
S1 O3 1.427(2) . ?
S1 O6 1.431(2) . ?
S1 N2? 1.655(2) . ?
S1 C9 1.759(3) . ?
N2? C26 1.445(3) . ?
N2? C16 1.463(3) . ?
N1 C30 1.379(3) . ?
N1 C28 1.387(4) . ?
N1 H1A 0.8600 . ?
O5 C29 1.196(3) . ?
O4 C29 1.328(4) . ?
O4 C5 1.461(4) . ?
C30 C26 1.376(4) . ?
C30 C20 1.438(4) . ?
F C8 1.368(4) . ?
C29 C16 1.525(4) . ?
O2 C18 1.322(3) . ?
O2 C3 1.452(4) . ?
C28 C15 1.387(4) . ?
C28 C22 1.410(4) . ?
C27 C21 1.421(4) . ?
C27 C26 1.426(4) . ?
C27 C17 1.435(4) . ?
O1 C18 1.195(3) . ?
C25 C20 1.384(4) . ?
C25 C17 1.422(4) . ?
C25 C7 1.508(4) . ?
C24 C10 1.376(4) . ?
C24 C9 1.382(4) . ?
C24 H24A 0.9300 . ?
C23 C14 1.355(5) . ?
C23 C17 1.426(4) . ?
C23 H23A 0.9300 . ?
C22 C19 1.393(4) . ?
C22 C20 1.468(4) . ?
C21 C11 1.360(4) . ?
C21 H21A 0.9300 . ?
C19 C12 1.382(4) . ?
C19 H19A 0.9300 . ?
C18 C16 1.546(4) . ?
C16 H16A 0.9800 . ?
C15 C8 1.372(4) . ?
C15 H15A 0.9300 . ?
C14 C11 1.403(5) . ?
C14 H14A 0.9300 . ?
C13 C4 1.380(5) . ?
C13 C10 1.381(4) . ?
C13 C40 1.517(4) . ?
C12 C8 1.366(5) . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?
C10 H10A 0.9300 . ?
C9 C6 1.394(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6 C4 1.377(4) . ?
C6 H6B 0.9300 . ?
C5 C2 1.469(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9300 . ?
C3 C1 1.475(5) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
O3 S1 N2? C26 46.2(2) . . . . ?
O6 S1 N2? C26 177.1(2) . . . . ?
C9 S1 N2? C26 -68.3(2) . . . . ?
O3 S1 N2? C16 -126.2(2) . . . . ?
O6 S1 N2? C16 4.7(2) . . . . ?
C9 S1 N2? C16 119.4(2) . . . . ?
C28 N1 C30 C26 180.0(3) . . . . ?
C28 N1 C30 C20 -0.4(3) . . . . ?
C5 O4 C29 O5 -19.6(5) . . . . ?
C5 O4 C29 C16 159.6(3) . . . . ?
C30 N1 C28 C15 179.3(3) . . . . ?
C30 N1 C28 C22 0.5(3) . . . . ?
N1 C30 C26 C27 179.3(3) . . . . ?
C20 C30 C26 C27 -0.2(4) . . . . ?
N1 C30 C26 N2? 2.8(5) . . . . ?
C20 C30 C26 N2? -176.8(2) . . . . ?
C21 C27 C26 C30 179.1(3) . . . . ?
C17 C27 C26 C30 -1.1(4) . . . . ?
C21 C27 C26 N2? -4.3(4) . . . . ?
C17 C27 C26 N2? 175.5(2) . . . . ?
C16 N2? C26 C30 90.2(3) . . . . ?
S1 N2? C26 C30 -82.2(3) . . . . ?
C16 N2? C26 C27 -86.3(3) . . . . ?
S1 N2? C26 C27 101.3(3) . . . . ?
N1 C28 C22 C19 -179.9(3) . . . . ?
C15 C28 C22 C19 1.2(4) . . . . ?
N1 C28 C22 C20 -0.3(3) . . . . ?
C15 C28 C22 C20 -179.2(3) . . . . ?
C26 C27 C21 C11 179.1(3) . . . . ?
C17 C27 C21 C11 -0.7(4) . . . . ?
C17 C25 C20 C30 -0.8(4) . . . . ?
C7 C25 C20 C30 179.0(3) . . . . ?
C17 C25 C20 C22 -179.0(3) . . . . ?
C7 C25 C20 C22 0.9(5) . . . . ?
C26 C30 C20 C25 1.2(4) . . . . ?
N1 C30 C20 C25 -178.4(3) . . . . ?
C26 C30 C20 C22 179.8(3) . . . . ?
N1 C30 C20 C22 0.2(3) . . . . ?
C19 C22 C20 C25 -2.1(6) . . . . ?
C28 C22 C20 C25 178.4(3) . . . . ?
C19 C22 C20 C30 179.5(3) . . . . ?
C28 C22 C20 C30 0.0(3) . . . . ?
C28 C22 C19 C12 -1.3(4) . . . . ?
C20 C22 C19 C12 179.3(3) . . . . ?
C3 O2 C18 O1 -2.5(5) . . . . ?
C3 O2 C18 C16 175.1(3) . . . . ?
C20 C25 C17 C23 179.0(3) . . . . ?
C7 C25 C17 C23 -0.9(4) . . . . ?
C20 C25 C17 C27 -0.6(4) . . . . ?
C7 C25 C17 C27 179.6(3) . . . . ?
C14 C23 C17 C25 179.1(3) . . . . ?
C14 C23 C17 C27 -1.3(5) . . . . ?
C21 C27 C17 C25 -178.7(3) . . . . ?
C26 C27 C17 C25 1.5(4) . . . . ?
C21 C27 C17 C23 1.7(4) . . . . ?
C26 C27 C17 C23 -178.0(3) . . . . ?
C26 N2? C16 C29 -100.1(3) . . . . ?
S1 N2? C16 C29 72.2(3) . . . . ?
C26 N2? C16 C18 131.7(3) . . . . ?
S1 N2? C16 C18 -56.0(3) . . . . ?
O5 C29 C16 N2? -20.7(4) . . . . ?
O4 C29 C16 N2? 160.0(2) . . . . ?
O5 C29 C16 C18 107.5(3) . . . . ?
O4 C29 C16 C18 -71.7(3) . . . . ?
O1 C18 C16 N2? -43.6(4) . . . . ?
O2 C18 C16 N2? 138.7(3) . . . . ?
O1 C18 C16 C29 -172.8(3) . . . . ?
O2 C18 C16 C29 9.5(4) . . . . ?
N1 C28 C15 C8 -178.8(3) . . . . ?
C22 C28 C15 C8 0.0(4) . . . . ?
C17 C23 C14 C11 -0.3(5) . . . . ?
C22 C19 C12 C8 0.2(5) . . . . ?
C27 C21 C11 C14 -0.9(5) . . . . ?
C23 C14 C11 C21 1.4(5) . . . . ?
C9 C24 C10 C13 0.1(5) . . . . ?
C4 C13 C10 C24 -1.3(5) . . . . ?
C40 C13 C10 C24 179.2(3) . . . . ?
C10 C24 C9 C6 1.2(5) . . . . ?
C10 C24 C9 S1 -178.6(2) . . . . ?
O3 S1 C9 C24 -23.8(3) . . . . ?
O6 S1 C9 C24 -155.3(2) . . . . ?
N2? S1 C9 C24 91.8(3) . . . . ?
O3 S1 C9 C6 156.4(3) . . . . ?
O6 S1 C9 C6 24.9(3) . . . . ?
N2? S1 C9 C6 -88.0(3) . . . . ?
C19 C12 C8 F -178.7(3) . . . . ?
C19 C12 C8 C15 1.0(5) . . . . ?
C28 C15 C8 C12 -1.1(5) . . . . ?
C28 C15 C8 F 178.6(3) . . . . ?
C24 C9 C6 C4 -1.3(5) . . . . ?
S1 C9 C6 C4 178.5(3) . . . . ?
C29 O4 C5 C2 -173.3(3) . . . . ?
C9 C6 C4 C13 0.1(6) . . . . ?
C10 C13 C4 C6 1.2(5) . . . . ?
C40 C13 C4 C6 -179.3(3) . . . . ?
C18 O2 C3 C1 -167.8(3) . . . . ?
