#------------------------------------------------------------------------------
#$Date: 2021-02-04 02:00:29 +0100 (jue 04 de feb de 2021) $
#$Revision: 261486 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/56/4135621.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_4135621
loop_
_publ_author_name
'Sedgwick, Adam C.'
'Yan, Kai-Cheng'
'Mangel, Daniel N.'
'Shang, Ying'
'Steinbrueck, Axel'
'Han, Hai-Hao'
'Brewster, 2nd, James T'
'Hu, Xi-Le'
'Snelson, Dylan W.'
'Lynch, Vincent M.'
'Tian, He'
'He, Xiao-Peng'
'Sessler, Jonathan L.'
_publ_section_title
;
 Deferasirox (ExJade): An FDA-Approved AIEgen Platform with Unique
 Photophysical Properties.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1278
_journal_page_last               1283
_journal_paper_doi               10.1021/jacs.0c11641
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C29 H22 N4 O2 S'
_chemical_formula_sum            'C29 H22 N4 O2 S'
_chemical_formula_weight         490.56
_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   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 94.679(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0963(18)
_cell_length_b                   14.6995(14)
_cell_length_c                   8.0035(7)
_cell_measurement_reflns_used    6032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.77
_cell_volume                     2356.4(4)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'SHELXL-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

Sheldrick, G. M. (2015).  SHELXT.  Acta Cryst. A71, 3-8.

;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Nonius Kappa CCD with a Bruker Apex II detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.720
_diffrn_reflns_theta_min         1.718
_diffrn_source                   'sealed fine focus tube'
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. G. M. Sheldrick
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0535P)²+0.6370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4332
_reflns_number_total             5448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11641_si_005.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135621
_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+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 0.15940(7) 0.54242(10) 0.62098(17) 0.0118(3) Uani 1 1 d . . . . .
C2 C 0.12767(7) 0.60045(10) 0.48723(17) 0.0120(3) Uani 1 1 d . . . . .
C3 C 0.06488(7) 0.57540(11) 0.41676(19) 0.0171(3) Uani 1 1 d . . . . .
H3 H 0.044982 0.521063 0.453311 0.021 Uiso 1 1 calc R U . . .
C4 C 0.03067(8) 0.62787(12) 0.2945(2) 0.0218(4) Uani 1 1 d . . . . .
H4 H -0.012126 0.609650 0.246997 0.026 Uiso 1 1 calc R U . . .
C5 C 0.05954(8) 0.70690(12) 0.24256(19) 0.0209(3) Uani 1 1 d . . . . .
H5 H 0.036741 0.742771 0.157305 0.025 Uiso 1 1 calc R U . . .
C6 C 0.12152(7) 0.73469(11) 0.31336(19) 0.0167(3) Uani 1 1 d . . . . .
H6 H 0.140456 0.790015 0.278258 0.020 Uiso 1 1 calc R U . . .
C7 C 0.15595(7) 0.68173(10) 0.43552(17) 0.0126(3) Uani 1 1 d . . . . .
C8 C 0.17548(7) 0.46001(10) 0.83794(17) 0.0124(3) Uani 1 1 d . . . . .
C9 C 0.15679(7) 0.40862(10) 0.98519(17) 0.0135(3) Uani 1 1 d . . . . .
C10 C 0.19158(7) 0.33258(10) 1.05293(17) 0.0139(3) Uani 1 1 d . . . . .
C11 C 0.16462(8) 0.28129(11) 1.17723(18) 0.0184(3) Uani 1 1 d . . . . .
H11 H 0.187403 0.228595 1.220241 0.022 Uiso 1 1 calc R U . . .
C12 C 0.10496(8) 0.30649(12) 1.23850(19) 0.0219(4) Uani 1 1 d . . . . .
H12 H 0.087249 0.271219 1.323922 0.026 Uiso 1 1 calc R U . . .
C13 C 0.07096(8) 0.38231(12) 1.17673(19) 0.0216(3) Uani 1 1 d . . . . .
H13 H 0.030123 0.399695 1.219628 0.026 Uiso 1 1 calc R U . . .
C14 C 0.09701(8) 0.43295(11) 1.05125(19) 0.0174(3) Uani 1 1 d . . . . .
H14 H 0.073684 0.485432 1.009168 0.021 Uiso 1 1 calc R U . . .
C15 C 0.27464(7) 0.52816(10) 0.52601(17) 0.0124(3) Uani 1 1 d . . . . .
C16 C 0.33795(7) 0.55199(10) 0.59145(18) 0.0153(3) Uani 1 1 d . . . . .
H16 H 0.348159 0.555445 0.709285 0.018 Uiso 1 1 calc R U . . .
C17 C 0.38619(7) 0.57070(10) 0.48293(18) 0.0150(3) Uani 1 1 d . . . . .
H17 H 0.430005 0.586565 0.526798 0.018 Uiso 1 1 calc R U . . .
C18 C 0.37140(7) 0.56662(10) 0.30956(18) 0.0122(3) Uani 1 1 d . . . . .
C19 C 0.30775(7) 0.53949(10) 0.24553(18) 0.0131(3) Uani 1 1 d . . . . .
H19 H 0.297593 0.534884 0.127812 0.016 Uiso 1 1 calc R U . . .
C20 C 0.25947(7) 0.51931(10) 0.35374(18) 0.0134(3) Uani 1 1 d . . . . .
H20 H 0.216382 0.499600 0.310957 0.016 Uiso 1 1 calc R U . . .
C21 C 0.42266(7) 0.58976(10) 0.19624(18) 0.0116(3) Uani 1 1 d . . . . .
C22 C 0.52733(7) 0.60821(10) 0.06651(17) 0.0125(3) Uani 1 1 d . . . . .
C23 C 0.58993(7) 0.61336(10) 0.00419(19) 0.0159(3) Uani 1 1 d . . . . .
H23 H 0.628991 0.593164 0.068395 0.019 Uiso 1 1 calc R U . . .
C24 C 0.59297(8) 0.64901(11) -0.15469(19) 0.0179(3) Uani 1 1 d . . . . .
H24 H 0.634833 0.651794 -0.201696 0.022 Uiso 1 1 calc R U . . .
C25 C 0.53593(8) 0.68109(10) -0.24797(19) 0.0178(3) Uani 1 1 d . . . . .
H25 H 0.539722 0.705671 -0.356563 0.021 Uiso 1 1 calc R U . . .
C26 C 0.47417(8) 0.67753(10) -0.18440(19) 0.0154(3) Uani 1 1 d . . . . .
H26 H 0.435736 0.701234 -0.246522 0.018 Uiso 1 1 calc R U . . .
C27 C 0.46934(7) 0.63836(10) -0.02681(18) 0.0128(3) Uani 1 1 d . . . . .
C28 C 0.24788(9) 0.78480(12) 0.4593(2) 0.0279(4) Uani 1 1 d . . . . .
H28A H 0.252951 0.780461 0.338845 0.042 Uiso 1 1 calc R U . . .
H28B H 0.291959 0.791152 0.520232 0.042 Uiso 1 1 calc R U . . .
H28C H 0.220472 0.837943 0.481287 0.042 Uiso 1 1 calc R U . . .
C29 C 0.27593(8) 0.22107(11) 1.0250(2) 0.0203(3) Uani 1 1 d . . . . .
H29A H 0.286885 0.214265 1.145947 0.030 Uiso 1 1 calc R U . . .
H29B H 0.316191 0.211398 0.966006 0.030 Uiso 1 1 calc R U . . .
H29C H 0.241980 0.176163 0.986896 0.030 Uiso 1 1 calc R U . . .
N1 N 0.12767(6) 0.50943(8) 0.74561(15) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.22361(6) 0.51373(8) 0.63600(15) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.23512(6) 0.46088(9) 0.77783(15) 0.0137(3) Uani 1 1 d . . . . .
N4 N 0.41038(6) 0.62615(8) 0.04909(15) 0.0129(3) Uani 1 1 d . . . . .
O1 O 0.21621(5) 0.70439(7) 0.51420(13) 0.0150(2) Uani 1 1 d . . . . .
O2 O 0.25069(5) 0.31079(7) 0.99027(12) 0.0157(2) Uani 1 1 d . . . . .
S1 S 0.50644(2) 0.56656(3) 0.25749(4) 0.01367(10) 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'
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
N1 C1 N2 109.54(13) . . ?
N1 C1 C2 123.72(13) . . ?
N2 C1 C2 126.74(12) . . ?
C3 C2 C7 118.91(13) . . ?
C3 C2 C1 117.82(13) . . ?
C7 C2 C1 123.17(13) . . ?
C4 C3 C2 121.44(15) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.08(14) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.75(14) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 120.10(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
O1 C7 C6 124.20(13) . . ?
O1 C7 C2 116.09(12) . . ?
C6 C7 C2 119.69(13) . . ?
N3 C8 N1 114.41(12) . . ?
N3 C8 C9 126.24(13) . . ?
N1 C8 C9 119.29(12) . . ?
C14 C9 C10 118.29(13) . . ?
C14 C9 C8 117.00(13) . . ?
C10 C9 C8 124.44(13) . . ?
O2 C10 C11 122.45(14) . . ?
O2 C10 C9 117.77(13) . . ?
C11 C10 C9 119.76(14) . . ?
C12 C11 C10 120.50(15) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 120.56(14) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.25(15) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C9 121.56(15) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
C16 C15 C20 121.29(13) . . ?
C16 C15 N2 119.47(12) . . ?
C20 C15 N2 119.22(12) . . ?
C15 C16 C17 118.96(13) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 120.86(13) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 119.42(13) . . ?
C17 C18 C21 120.07(13) . . ?
C19 C18 C21 120.51(13) . . ?
C20 C19 C18 119.95(13) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 119.40(13) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
N4 C21 C18 124.41(13) . . ?
N4 C21 S1 116.23(11) . . ?
C18 C21 S1 119.35(10) . . ?
C23 C22 C27 121.82(13) . . ?
C23 C22 S1 128.84(12) . . ?
C27 C22 S1 109.34(10) . . ?
C24 C23 C22 117.35(14) . . ?
C24 C23 H23 121.3 . . ?
C22 C23 H23 121.3 . . ?
C23 C24 C25 121.58(14) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 120.88(14) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 118.63(14) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N4 C27 C26 125.00(13) . . ?
N4 C27 C22 115.34(12) . . ?
C26 C27 C22 119.66(13) . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 N1 C8 103.97(12) . . ?
C1 N2 N3 110.07(11) . . ?
C1 N2 C15 129.01(12) . . ?
N3 N2 C15 120.86(11) . . ?
C8 N3 N2 102.00(11) . . ?
C21 N4 C27 110.16(12) . . ?
C7 O1 C28 117.56(12) . . ?
C10 O2 C29 116.74(12) . . ?
C22 S1 C21 88.90(7) . . ?
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 N1 1.3194(18) . ?
C1 N2 1.3535(18) . ?
C1 C2 1.473(2) . ?
C2 C3 1.389(2) . ?
C2 C7 1.400(2) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6 0.9500 . ?
C7 O1 1.3600(17) . ?
C8 N3 1.3275(18) . ?
C8 N1 1.3715(19) . ?
C8 C9 1.474(2) . ?
C9 C14 1.398(2) . ?
C9 C10 1.404(2) . ?
C10 O2 1.3646(17) . ?
C10 C11 1.393(2) . ?
C11 C12 1.382(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.381(2) . ?
C15 C20 1.394(2) . ?
C15 N2 1.4210(17) . ?
C16 C17 1.381(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3968(19) . ?
C18 C21 1.4669(19) . ?
C19 C20 1.384(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N4 1.2987(18) . ?
C21 S1 1.7484(14) . ?
C22 C23 1.393(2) . ?
C22 C27 1.404(2) . ?
C22 S1 1.7297(14) . ?
C23 C24 1.381(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(2) . ?
C26 H26 0.9500 . ?
C27 N4 1.3866(18) . ?
C28 O1 1.4285(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O2 1.4321(18) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N2 N3 1.3793(17) . ?
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
N1 C1 C2 C3 -44.1(2) . . . . ?
N2 C1 C2 C3 135.11(16) . . . . ?
N1 C1 C2 C7 132.05(15) . . . . ?
N2 C1 C2 C7 -48.8(2) . . . . ?
C7 C2 C3 C4 1.5(2) . . . . ?
C1 C2 C3 C4 177.79(14) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C4 C5 C6 C7 1.4(2) . . . . ?
C5 C6 C7 O1 -178.60(14) . . . . ?
C5 C6 C7 C2 -0.3(2) . . . . ?
C3 C2 C7 O1 177.31(13) . . . . ?
C1 C2 C7 O1 1.2(2) . . . . ?
C3 C2 C7 C6 -1.2(2) . . . . ?
C1 C2 C7 C6 -177.24(13) . . . . ?
N3 C8 C9 C14 165.36(14) . . . . ?
N1 C8 C9 C14 -17.8(2) . . . . ?
N3 C8 C9 C10 -20.6(2) . . . . ?
N1 C8 C9 C10 156.21(14) . . . . ?
C14 C9 C10 O2 -178.43(12) . . . . ?
C8 C9 C10 O2 7.6(2) . . . . ?
C14 C9 C10 C11 3.0(2) . . . . ?
C8 C9 C10 C11 -171.01(14) . . . . ?
O2 C10 C11 C12 179.23(14) . . . . ?
C9 C10 C11 C12 -2.2(2) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 C9 0.4(2) . . . . ?
C10 C9 C14 C13 -2.1(2) . . . . ?
C8 C9 C14 C13 172.35(14) . . . . ?
C20 C15 C16 C17 2.5(2) . . . . ?
N2 C15 C16 C17 -176.49(13) . . . . ?
C15 C16 C17 C18 0.6(2) . . . . ?
C16 C17 C18 C19 -2.7(2) . . . . ?
C16 C17 C18 C21 177.91(14) . . . . ?
C17 C18 C19 C20 1.7(2) . . . . ?
C21 C18 C19 C20 -178.91(13) . . . . ?
C18 C19 C20 C15 1.3(2) . . . . ?
C16 C15 C20 C19 -3.5(2) . . . . ?
N2 C15 C20 C19 175.51(13) . . . . ?
C17 C18 C21 N4 -148.62(15) . . . . ?
C19 C18 C21 N4 32.0(2) . . . . ?
C17 C18 C21 S1 32.26(18) . . . . ?
C19 C18 C21 S1 -147.09(12) . . . . ?
C27 C22 C23 C24 -0.4(2) . . . . ?
S1 C22 C23 C24 179.27(12) . . . . ?
C22 C23 C24 C25 1.7(2) . . . . ?
C23 C24 C25 C26 -0.5(2) . . . . ?
C24 C25 C26 C27 -2.1(2) . . . . ?
C25 C26 C27 N4 -176.73(14) . . . . ?
C25 C26 C27 C22 3.4(2) . . . . ?
C23 C22 C27 N4 177.93(13) . . . . ?
S1 C22 C27 N4 -1.80(16) . . . . ?
C23 C22 C27 C26 -2.2(2) . . . . ?
S1 C22 C27 C26 178.09(11) . . . . ?
N2 C1 N1 C8 0.47(15) . . . . ?
C2 C1 N1 C8 179.77(13) . . . . ?
N3 C8 N1 C1 0.28(17) . . . . ?
C9 C8 N1 C1 -176.90(13) . . . . ?
N1 C1 N2 N3 -1.04(16) . . . . ?
C2 C1 N2 N3 179.68(13) . . . . ?
N1 C1 N2 C15 176.11(13) . . . . ?
C2 C1 N2 C15 -3.2(2) . . . . ?
C16 C15 N2 C1 136.06(16) . . . . ?
C20 C15 N2 C1 -43.0(2) . . . . ?
C16 C15 N2 N3 -47.05(19) . . . . ?
C20 C15 N2 N3 133.91(14) . . . . ?
N1 C8 N3 N2 -0.87(16) . . . . ?
C9 C8 N3 N2 176.08(13) . . . . ?
C1 N2 N3 C8 1.13(15) . . . . ?
C15 N2 N3 C8 -176.29(12) . . . . ?
C18 C21 N4 C27 -179.22(13) . . . . ?
S1 C21 N4 C27 -0.07(16) . . . . ?
C26 C27 N4 C21 -178.65(14) . . . . ?
C22 C27 N4 C21 1.23(18) . . . . ?
C6 C7 O1 C28 -4.3(2) . . . . ?
C2 C7 O1 C28 177.27(13) . . . . ?
C11 C10 O2 C29 15.48(19) . . . . ?
C9 C10 O2 C29 -163.10(13) . . . . ?
C23 C22 S1 C21 -178.32(15) . . . . ?
C27 C22 S1 C21 1.39(11) . . . . ?
N4 C21 S1 C22 -0.80(12) . . . . ?
C18 C21 S1 C22 178.39(12) . . . . ?
