#------------------------------------------------------------------------------
#$Date: 2021-07-05 21:14:23 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/80/7158094.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_7158094
loop_
_publ_author_name
'Chanda, Rupsa'
'Kar, Abhishek'
'Das, Aniruddha'
'Chakraborty, Baitan'
'Jana, Umasish'
_publ_section_title
;
 Iron-catalyzed carboarylation of alkynes via activation of
 π-activated alcohols: rapid synthesis of substituted benzofused
 six-membered heterocycles.
;
_journal_issue                   23
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5155
_journal_page_last               5160
_journal_paper_doi               10.1039/d1ob00488c
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C35 H28 Br N O2 S'
_chemical_formula_sum            'C33 H28 Br N3 O2 S'
_chemical_formula_weight         606.57
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-02-05 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.356(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.598(3)
_cell_length_b                   11.6057(9)
_cell_length_c                   21.0251(17)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.6152
_cell_measurement_theta_min      2.5825
_cell_volume                     5961.7(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_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  0.0432
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40887
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.541
_diffrn_reflns_theta_min         1.943
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       needle
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.862
_exptl_transmission_factor_min   0.708
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0467
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3969
_reflns_number_total             6126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00488c2.cif
_cod_data_source_block           UJ_RC_95_0m
_cod_depositor_comments          'Adding full bibliography for 7158094.cif.'
_cod_original_cell_volume        5961.7(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7158094
_shelx_shelxl_version_number     2016/6
_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.
;
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
Br1 Br 0.21797(2) 0.75573(4) 0.78621(3) 0.0973(2) Uani 1 1 d . . . . .
S1 S 0.36731(3) 0.77163(6) 0.88577(4) 0.0598(2) Uani 1 1 d . . . . .
O1 O 0.33824(9) 0.8266(2) 0.90844(13) 0.0841(7) Uani 1 1 d . . . . .
O2 O 0.40399(9) 0.67951(19) 0.93364(12) 0.0842(7) Uani 1 1 d . . . . .
C101 C 0.36978(10) 0.5173(2) 0.65375(14) 0.0472(6) Uani 1 1 d . . . . .
N2 N 0.32047(9) 0.71640(17) 0.79262(12) 0.0487(5) Uani 1 1 d . . . . .
C100 C 0.32889(10) 0.78755(19) 0.67330(14) 0.0438(5) Uani 1 1 d . . . . .
C1 C 0.32890(16) 0.3282(3) 0.5475(2) 0.0812(10) Uani 1 1 d . . . . .
H1 H 0.315198 0.265644 0.511838 0.097 Uiso 1 1 calc R U . . .
C2 C 0.29500(14) 0.3919(3) 0.55309(19) 0.0735(8) Uani 1 1 d . . . . .
H18 H 0.258323 0.371603 0.522022 0.088 Uiso 1 1 calc R U . . .
C3 C 0.31532(11) 0.4875(2) 0.60542(16) 0.0577(7) Uani 1 1 d . . . . .
H21 H 0.291673 0.531585 0.607589 0.069 Uiso 1 1 calc R U . . .
C4 C 0.39328(9) 0.62515(19) 0.70755(14) 0.0445(5) Uani 1 1 d . . . . .
H17 H 0.401358 0.678689 0.680448 0.053 Uiso 1 1 calc R U . . .
C5 C 0.35321(9) 0.68795(19) 0.71265(13) 0.0424(5) Uani 1 1 d . . . . .
C6 C 0.33928(11) 0.6335(2) 0.76227(15) 0.0507(6) Uani 1 1 d . . . . .
H15 H 0.310866 0.576337 0.728556 0.061 Uiso 1 1 calc R U . . .
H16 H 0.371366 0.593770 0.808912 0.061 Uiso 1 1 calc R U . . .
C7 C 0.40335(11) 0.8821(2) 0.88035(15) 0.0564(7) Uani 1 1 d . . . . .
C8 C 0.45456(12) 0.8608(3) 0.90506(17) 0.0681(8) Uani 1 1 d . . . . .
H6 H 0.469987 0.787873 0.923430 0.082 Uiso 1 1 calc R U . . .
C9 C 0.48302(14) 0.9481(3) 0.9025(2) 0.0844(10) Uani 1 1 d . . . . .
H5 H 0.517835 0.932988 0.919914 0.101 Uiso 1 1 calc R U . . .
C10 C 0.46176(15) 1.0561(3) 0.8753(2) 0.0811(9) Uani 1 1 d . . . . .
C11 C 0.4930(2) 1.1504(4) 0.8705(3) 0.1310(17) Uani 1 1 d . . . . .
H4 H 0.531533 1.139734 0.913558 0.197 Uiso 1 1 calc R U . . .
H2 H 0.482223 1.224194 0.876693 0.197 Uiso 1 1 calc R U . . .
H3 H 0.484805 1.146896 0.818080 0.197 Uiso 1 1 calc R U . . .
C12 C 0.38107(13) 0.9912(3) 0.85423(18) 0.0736(8) Uani 1 1 d . . . . .
H8 H 0.346648 1.006919 0.838197 0.088 Uiso 1 1 calc R U . . .
C13 C 0.41072(15) 1.0763(3) 0.8523(2) 0.0903(11) Uani 1 1 d . . . . .
H7 H 0.395777 1.149816 0.834957 0.108 Uiso 1 1 calc R U . . .
C14 C 0.27965(10) 0.7939(2) 0.73007(15) 0.0490(6) Uani 1 1 d . . . . .
C15 C 0.23419(11) 0.8250(3) 0.72262(17) 0.0626(7) Uani 1 1 d . . . . .
C16 C 0.19760(12) 0.9051(3) 0.66387(19) 0.0783(10) Uani 1 1 d . . . . .
H28 H 0.167449 0.926969 0.659293 0.094 Uiso 1 1 calc R U . . .
C17 C 0.20546(12) 0.9524(3) 0.6125(2) 0.0760(9) Uani 1 1 d . . . . .
H9 H 0.181561 1.008739 0.574986 0.091 Uiso 1 1 calc R U . . .
C18 C 0.24849(11) 0.9173(2) 0.61596(16) 0.0629(7) Uani 1 1 d . . . . .
H27 H 0.252580 0.947734 0.579223 0.076 Uiso 1 1 calc R U . . .
C19 C 0.28595(10) 0.83639(19) 0.67414(14) 0.0477(6) Uani 1 1 d . . . . .
C20 C 0.33965(10) 0.8474(2) 0.62218(15) 0.0505(6) Uani 1 1 d . . . . .
C21 C 0.32125(12) 0.8021(3) 0.54759(17) 0.0649(7) Uani 1 1 d . . . . .
H14 H 0.302749 0.732081 0.529743 0.078 Uiso 1 1 calc R U . . .
C22 C 0.32997(15) 0.8593(4) 0.4997(2) 0.0885(11) Uani 1 1 d . . . . .
H10 H 0.317438 0.827691 0.449783 0.106 Uiso 1 1 calc R U . . .
C23 C 0.35682(19) 0.9617(4) 0.5248(3) 0.1076(14) Uani 1 1 d . . . . .
H11 H 0.362936 1.000075 0.492448 0.129 Uiso 1 1 calc R U . . .
C24 C 0.3746(2) 1.0078(3) 0.5973(3) 0.1120(14) Uani 1 1 d . . . . .
H12 H 0.392564 1.078459 0.613856 0.134 Uiso 1 1 calc R U . . .
C25 C 0.36682(16) 0.9522(3) 0.6472(2) 0.0853(10) Uani 1 1 d . . . . .
H13 H 0.379623 0.984676 0.697025 0.102 Uiso 1 1 calc R U . . .
C26 C 0.38303(16) 0.3567(3) 0.5946(2) 0.0811(9) Uani 1 1 d . . . . .
H19 H 0.406290 0.313719 0.591050 0.097 Uiso 1 1 calc R U . . .
C27 C 0.40311(12) 0.4496(2) 0.64763(18) 0.0642(7) Uani 1 1 d . . . . .
H20 H 0.440172 0.467154 0.680199 0.077 Uiso 1 1 calc R U . . .
C28 C 0.44757(10) 0.6028(2) 0.79218(15) 0.0542(6) Uani 1 1 d . . . . .
C29 C 0.45638(13) 0.5064(3) 0.83886(18) 0.0744(9) Uani 1 1 d . . . . .
H26 H 0.428652 0.451923 0.816362 0.089 Uiso 1 1 calc R U . . .
C30 C 0.50401(18) 0.4895(4) 0.9159(2) 0.1047(13) Uani 1 1 d . . . . .
H25 H 0.508331 0.425111 0.945879 0.126 Uiso 1 1 calc R U . . .
C31 C 0.54484(18) 0.5655(5) 0.9487(3) 0.1182(18) Uani 1 1 d . . . . .
H22 H 0.577312 0.553285 1.001727 0.142 Uiso 1 1 calc R U . . .
C32 C 0.53997(14) 0.6617(5) 0.9059(3) 0.1058(15) Uani 1 1 d . . . . .
H23 H 0.568964 0.713032 0.929057 0.127 Uiso 1 1 calc R U . . .
C33 C 0.48963(12) 0.6808(3) 0.8254(2) 0.0759(9) Uani 1 1 d . . . . .
H24 H 0.485190 0.745452 0.795566 0.091 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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 S1 O1 120.59(15) . . ?
O2 S1 N2 105.15(13) . . ?
O1 S1 N2 106.60(12) . . ?
O2 S1 C7 108.78(14) . . ?
O1 S1 C7 105.97(14) . . ?
N2 S1 C7 109.44(11) . . ?
C3 C101 C27 117.2(2) . . ?
C3 C101 C4 123.1(2) . . ?
C27 C101 C4 119.5(2) . . ?
C14 N2 C6 112.87(19) . . ?
C14 N2 S1 116.78(16) . . ?
C6 N2 S1 117.42(17) . . ?
C5 C100 C19 119.5(2) . . ?
C5 C100 C20 122.9(2) . . ?
C19 C100 C20 117.4(2) . . ?
C26 C1 C2 119.7(3) . . ?
C26 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H18 119.9 . . ?
C3 C2 H18 119.9 . . ?
C101 C3 C2 121.0(3) . . ?
C101 C3 H21 119.5 . . ?
C2 C3 H21 119.5 . . ?
C28 C4 C5 111.79(19) . . ?
C28 C4 C101 112.68(19) . . ?
C5 C4 C101 114.14(19) . . ?
C28 C4 H17 105.8 . . ?
C5 C4 H17 105.8 . . ?
C101 C4 H17 105.8 . . ?
C100 C5 C6 118.9(2) . . ?
C100 C5 C4 123.0(2) . . ?
C6 C5 C4 118.01(19) . . ?
N2 C6 C5 113.68(19) . . ?
N2 C6 H15 108.8 . . ?
C5 C6 H15 108.8 . . ?
N2 C6 H16 108.8 . . ?
C5 C6 H16 108.8 . . ?
H15 C6 H16 107.7 . . ?
C8 C7 C12 119.8(3) . . ?
C8 C7 S1 119.9(2) . . ?
C12 C7 S1 120.2(2) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H6 120.2 . . ?
C7 C8 H6 120.2 . . ?
C8 C9 C10 122.1(3) . . ?
C8 C9 H5 118.9 . . ?
C10 C9 H5 118.9 . . ?
C13 C10 C9 117.3(3) . . ?
C13 C10 C11 121.2(4) . . ?
C9 C10 C11 121.5(4) . . ?
C10 C11 H4 109.5 . . ?
C10 C11 H2 109.5 . . ?
H4 C11 H2 109.5 . . ?
C10 C11 H3 109.5 . . ?
H4 C11 H3 109.5 . . ?
H2 C11 H3 109.5 . . ?
C13 C12 C7 118.9(3) . . ?
C13 C12 H8 120.5 . . ?
C7 C12 H8 120.5 . . ?
C10 C13 C12 122.2(3) . . ?
C10 C13 H7 118.9 . . ?
C12 C13 H7 118.9 . . ?
C15 C14 C19 120.0(2) . . ?
C15 C14 N2 122.1(2) . . ?
C19 C14 N2 117.9(2) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 Br1 118.0(2) . . ?
C14 C15 Br1 122.3(2) . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H28 119.8 . . ?
C15 C16 H28 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H9 119.7 . . ?
C18 C17 H9 119.7 . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H27 119.8 . . ?
C19 C18 H27 119.8 . . ?
C18 C19 C14 118.7(2) . . ?
C18 C19 C100 121.5(2) . . ?
C14 C19 C100 119.6(2) . . ?
C25 C20 C21 118.5(3) . . ?
C25 C20 C100 120.3(2) . . ?
C21 C20 C100 121.1(2) . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H14 119.6 . . ?
C20 C21 H14 119.6 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H10 119.9 . . ?
C21 C22 H10 119.8 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H11 120.2 . . ?
C24 C23 H11 120.2 . . ?
C23 C24 C25 121.6(4) . . ?
C23 C24 H12 119.2 . . ?
C25 C24 H12 119.2 . . ?
C24 C25 C20 119.2(3) . . ?
C24 C25 H13 120.4 . . ?
C20 C25 H13 120.4 . . ?
C1 C26 C27 119.8(3) . . ?
C1 C26 H19 120.1 . . ?
C27 C26 H19 120.1 . . ?
C26 C27 C101 122.1(3) . . ?
C26 C27 H20 119.0 . . ?
C101 C27 H20 119.0 . . ?
C33 C28 C29 118.2(3) . . ?
C33 C28 C4 119.5(3) . . ?
C29 C28 C4 122.3(3) . . ?
C30 C29 C28 122.1(4) . . ?
C30 C29 H26 118.9 . . ?
C28 C29 H26 118.9 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H25 120.1 . . ?
C29 C30 H25 120.1 . . ?
C30 C31 C32 121.7(4) . . ?
C30 C31 H22 119.2 . . ?
C32 C31 H22 119.2 . . ?
C31 C32 C33 118.6(4) . . ?
C31 C32 H23 120.7 . . ?
C33 C32 H23 120.7 . . ?
C28 C33 C32 119.5(4) . . ?
C28 C33 H24 120.2 . . ?
C32 C33 H24 120.3 . . ?
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
Br1 C15 1.888(3) . ?
S1 O2 1.421(2) . ?
S1 O1 1.426(2) . ?
S1 N2 1.662(2) . ?
S1 C7 1.766(3) . ?
C101 C3 1.377(4) . ?
C101 C27 1.384(4) . ?
C101 C4 1.527(3) . ?
N2 C14 1.432(3) . ?
N2 C6 1.472(3) . ?
C100 C5 1.343(3) . ?
C100 C19 1.481(3) . ?
C100 C20 1.489(3) . ?
C1 C26 1.367(5) . ?
C1 C2 1.366(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(4) . ?
C2 H18 0.9300 . ?
C3 H21 0.9300 . ?
C4 C28 1.518(3) . ?
C4 C5 1.522(3) . ?
C4 H17 0.9800 . ?
C5 C6 1.505(3) . ?
C6 H15 0.9700 . ?
C6 H16 0.9700 . ?
C7 C8 1.372(4) . ?
C7 C12 1.382(4) . ?
C8 C9 1.378(5) . ?
C8 H6 0.9300 . ?
C9 C10 1.364(5) . ?
C9 H5 0.9300 . ?
C10 C13 1.379(5) . ?
C10 C11 1.519(5) . ?
C11 H4 0.9600 . ?
C11 H2 0.9600 . ?
C11 H3 0.9600 . ?
C12 C13 1.380(5) . ?
C12 H8 0.9300 . ?
C13 H7 0.9300 . ?
C14 C15 1.390(4) . ?
C14 C19 1.401(4) . ?
C15 C16 1.384(4) . ?
C16 C17 1.367(4) . ?
C16 H28 0.9300 . ?
C17 C18 1.377(4) . ?
C17 H9 0.9300 . ?
C18 C19 1.394(3) . ?
C18 H27 0.9300 . ?
C20 C25 1.386(4) . ?
C20 C21 1.385(4) . ?
C21 C22 1.372(4) . ?
C21 H14 0.9300 . ?
C22 C23 1.358(6) . ?
C22 H10 0.9300 . ?
C23 C24 1.356(6) . ?
C23 H11 0.9300 . ?
C24 C25 1.381(5) . ?
C24 H12 0.9300 . ?
C25 H13 0.9300 . ?
C26 C27 1.382(4) . ?
C26 H19 0.9300 . ?
C27 H20 0.9300 . ?
C28 C33 1.377(4) . ?
C28 C29 1.396(4) . ?
C29 C30 1.355(5) . ?
C29 H26 0.9300 . ?
C30 C31 1.338(7) . ?
C30 H25 0.9300 . ?
C31 C32 1.381(7) . ?
C31 H22 0.9300 . ?
C32 C33 1.424(5) . ?
C32 H23 0.9300 . ?
C33 H24 0.9300 . ?
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
C6 H16 O2 0.97 2.35 2.847(3) 111.4 .
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 S1 N2 C14 -176.55(19) . . . . ?
O1 S1 N2 C14 54.3(2) . . . . ?
C7 S1 N2 C14 -59.9(2) . . . . ?
O2 S1 N2 C6 -37.8(2) . . . . ?
O1 S1 N2 C6 -166.88(18) . . . . ?
C7 S1 N2 C6 78.9(2) . . . . ?
C26 C1 C2 C3 1.4(5) . . . . ?
C27 C101 C3 C2 0.6(4) . . . . ?
C4 C101 C3 C2 175.8(2) . . . . ?
C1 C2 C3 C101 -1.8(4) . . . . ?
C3 C101 C4 C28 137.1(2) . . . . ?
C27 C101 C4 C28 -47.8(3) . . . . ?
C3 C101 C4 C5 8.1(3) . . . . ?
C27 C101 C4 C5 -176.7(2) . . . . ?
C19 C100 C5 C6 -4.8(3) . . . . ?
C20 C100 C5 C6 -179.5(2) . . . . ?
C19 C100 C5 C4 173.4(2) . . . . ?
C20 C100 C5 C4 -1.3(4) . . . . ?
C28 C4 C5 C100 125.0(3) . . . . ?
C101 C4 C5 C100 -105.7(3) . . . . ?
C28 C4 C5 C6 -56.8(3) . . . . ?
C101 C4 C5 C6 72.6(3) . . . . ?
C14 N2 C6 C5 47.7(3) . . . . ?
S1 N2 C6 C5 -92.6(2) . . . . ?
C100 C5 C6 N2 -26.0(3) . . . . ?
C4 C5 C6 N2 155.7(2) . . . . ?
O2 S1 C7 C8 12.7(3) . . . . ?
O1 S1 C7 C8 143.7(2) . . . . ?
N2 S1 C7 C8 -101.7(2) . . . . ?
O2 S1 C7 C12 -164.9(2) . . . . ?
O1 S1 C7 C12 -33.9(3) . . . . ?
N2 S1 C7 C12 80.7(2) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
S1 C7 C8 C9 -178.5(2) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 C13 1.9(5) . . . . ?
C8 C9 C10 C11 -178.1(3) . . . . ?
C8 C7 C12 C13 1.1(4) . . . . ?
S1 C7 C12 C13 178.6(2) . . . . ?
C9 C10 C13 C12 -1.7(5) . . . . ?
C11 C10 C13 C12 178.3(4) . . . . ?
C7 C12 C13 C10 0.2(5) . . . . ?
C6 N2 C14 C15 138.7(2) . . . . ?
S1 N2 C14 C15 -80.7(3) . . . . ?
C6 N2 C14 C19 -39.7(3) . . . . ?
S1 N2 C14 C19 100.9(2) . . . . ?
C19 C14 C15 C16 -5.1(4) . . . . ?
N2 C14 C15 C16 176.5(2) . . . . ?
C19 C14 C15 Br1 171.44(18) . . . . ?
N2 C14 C15 Br1 -7.0(4) . . . . ?
C14 C15 C16 C17 0.9(4) . . . . ?
Br1 C15 C16 C17 -175.7(2) . . . . ?
C15 C16 C17 C18 2.9(5) . . . . ?
C16 C17 C18 C19 -2.6(5) . . . . ?
C17 C18 C19 C14 -1.5(4) . . . . ?
C17 C18 C19 C100 173.1(3) . . . . ?
C15 C14 C19 C18 5.4(4) . . . . ?
N2 C14 C19 C18 -176.1(2) . . . . ?
C15 C14 C19 C100 -169.4(2) . . . . ?
N2 C14 C19 C100 9.1(3) . . . . ?
C5 C100 C19 C18 -160.3(2) . . . . ?
C20 C100 C19 C18 14.6(3) . . . . ?
C5 C100 C19 C14 14.3(3) . . . . ?
C20 C100 C19 C14 -170.8(2) . . . . ?
C5 C100 C20 C25 -112.1(3) . . . . ?
C19 C100 C20 C25 73.2(3) . . . . ?
C5 C100 C20 C21 70.2(3) . . . . ?
C19 C100 C20 C21 -104.6(3) . . . . ?
C25 C20 C21 C22 0.4(4) . . . . ?
C100 C20 C21 C22 178.2(3) . . . . ?
C20 C21 C22 C23 -0.1(5) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 C25 0.9(7) . . . . ?
C23 C24 C25 C20 -0.6(6) . . . . ?
C21 C20 C25 C24 0.0(5) . . . . ?
C100 C20 C25 C24 -177.8(3) . . . . ?
C2 C1 C26 C27 0.1(5) . . . . ?
C1 C26 C27 C101 -1.3(5) . . . . ?
C3 C101 C27 C26 1.0(4) . . . . ?
C4 C101 C27 C26 -174.5(3) . . . . ?
C5 C4 C28 C33 -93.2(3) . . . . ?
C101 C4 C28 C33 136.7(2) . . . . ?
C5 C4 C28 C29 85.6(3) . . . . ?
C101 C4 C28 C29 -44.5(3) . . . . ?
C33 C28 C29 C30 1.9(5) . . . . ?
C4 C28 C29 C30 -176.9(3) . . . . ?
C28 C29 C30 C31 -1.4(6) . . . . ?
C29 C30 C31 C32 -0.3(7) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C29 C28 C33 C32 -0.8(4) . . . . ?
C4 C28 C33 C32 178.0(3) . . . . ?
C31 C32 C33 C28 -0.7(5) . . . . ?
