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#$Date: 2022-03-23 03:34:23 +0200 (Wed, 23 Mar 2022) $
#$Revision: 273910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158588.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_7158588
loop_
_publ_author_name
'Tian, Heng-Zhi'
'Wu, Sheng-Feng'
'Zhuang, Guo-Wei'
'Lin, Guo-Qiang'
'Sun, Xing-Wen'
_publ_section_title
;
 Base-controlled dearomative [3+2] cycloadditions between 3-nitro-indoles
 and fumaric acid amide esters
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00296E
_journal_year                    2022
_chemical_formula_sum            'C28 H26 N2 O6 S'
_chemical_formula_weight         518.57
_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-2016/6
_audit_update_record
;
2021-06-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.241(2)
_cell_angle_beta                 105.874(2)
_cell_angle_gamma                99.055(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2364(5)
_cell_length_b                   11.9238(6)
_cell_length_c                   11.9612(6)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.64
_cell_measurement_theta_min      4.61
_cell_volume                     1295.20(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16994
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.639
_diffrn_reflns_theta_max         66.639
_diffrn_reflns_theta_min         4.612
_exptl_absorpt_coefficient_mu    1.494
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0059(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0433
_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)+(0.0500P)²+0.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1136
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4194
_reflns_number_total             4526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob00296e2.cif
_cod_data_source_block           z
_cod_original_cell_volume        1295.20(11)
_cod_database_code               7158588
_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. 
;
_shelx_estimated_absorpt_t_min   0.697
_shelx_estimated_absorpt_t_max   0.754
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
S1 S 0.17938(5) 0.96621(4) 0.82215(4) 0.03100(16) Uani 1 1 d . . . . .
N1 N 0.14957(16) 0.85109(13) 0.87002(14) 0.0307(4) Uani 1 1 d . . . . .
N2 N 0.14603(17) 0.85918(15) 1.07104(14) 0.0368(4) Uani 1 1 d . . . . .
O1 O 0.31865(14) 0.98307(13) 0.81749(13) 0.0398(3) Uani 1 1 d . . . . .
O2 O 0.14415(16) 1.06336(12) 0.90240(13) 0.0410(4) Uani 1 1 d . . . . .
O3 O -0.29256(17) 0.51279(16) 0.83311(15) 0.0575(5) Uani 1 1 d . . . . .
O4 O -0.29462(16) 0.44626(15) 0.99112(14) 0.0522(4) Uani 1 1 d . . . . .
O5 O 0.22336(14) 0.97419(13) 1.15509(13) 0.0419(4) Uani 1 1 d . . . . .
O6 O 0.15340(17) 0.76873(16) 1.21725(13) 0.0536(4) Uani 1 1 d . . . . .
C1 C -0.2326(3) 0.7656(2) 0.2974(2) 0.0637(7) Uani 1 1 d . . . . .
H1A H -0.186583 0.781620 0.239819 0.096 Uiso 1 1 calc R U . . .
H1B H -0.312385 0.802105 0.292239 0.096 Uiso 1 1 calc R U . . .
H1C H -0.266385 0.677564 0.274946 0.096 Uiso 1 1 calc R U . . .
C2 C -0.1288(2) 0.82002(18) 0.4285(2) 0.0422(5) Uani 1 1 d . . . . .
C3 C 0.0140(2) 0.84525(18) 0.44993(19) 0.0391(5) Uani 1 1 d . . . . .
H3 H 0.047075 0.830385 0.381415 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1095(2) 0.89190(17) 0.56985(18) 0.0339(4) Uani 1 1 d . . . . .
H4 H 0.207684 0.907734 0.583814 0.041 Uiso 1 1 calc R U . . .
C5 C 0.06069(19) 0.91528(16) 0.66937(17) 0.0304(4) Uani 1 1 d . . . . .
C6 C -0.0823(2) 0.89183(19) 0.6502(2) 0.0396(5) Uani 1 1 d . . . . .
H6 H -0.115308 0.908279 0.718724 0.047 Uiso 1 1 calc R U . . .
C7 C -0.1756(2) 0.8443(2) 0.5299(2) 0.0460(5) Uani 1 1 d . . . . .
H7 H -0.273784 0.827690 0.515959 0.055 Uiso 1 1 calc R U . . .
C8 C 0.13104(19) 0.72872(16) 0.79164(16) 0.0304(4) Uani 1 1 d . . . . .
C9 C 0.2065(2) 0.68911(18) 0.71434(18) 0.0367(4) Uani 1 1 d . . . . .
H9 H 0.281200 0.743715 0.709441 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1674(3) 0.56529(19) 0.6442(2) 0.0458(5) Uani 1 1 d . . . . .
H10 H 0.216562 0.534365 0.590179 0.055 Uiso 1 1 calc R U . . .
C11 C 0.0583(3) 0.48646(19) 0.6517(2) 0.0486(6) Uani 1 1 d . . . . .
H11 H 0.032955 0.402639 0.601834 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0151(2) 0.52774(18) 0.73101(18) 0.0420(5) Uani 1 1 d . . . . .
H12 H -0.089546 0.473196 0.736250 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0234(2) 0.65028(17) 0.80201(16) 0.0331(4) Uani 1 1 d . . . . .
C14 C -0.0378(2) 0.71892(17) 0.89485(17) 0.0338(4) Uani 1 1 d . . . . .
H14 H -0.137520 0.717748 0.853777 0.041 Uiso 1 1 calc R U . . .
C15 C 0.0610(2) 0.84885(17) 0.94812(17) 0.0329(4) Uani 1 1 d . . . . .
H15 H 0.007572 0.912419 0.951074 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0209(2) 0.68235(19) 1.00810(18) 0.0374(5) Uani 1 1 d . . . . .
C17 C 0.1026(2) 0.7712(2) 1.11389(18) 0.0395(5) Uani 1 1 d . . . . .
C18 C -0.1033(2) 0.5994(2) 1.02870(19) 0.0422(5) Uani 1 1 d . . . . .
H18 H -0.073596 0.593619 1.108857 0.051 Uiso 1 1 calc R U . . .
C19 C -0.2372(2) 0.5150(2) 0.9383(2) 0.0441(5) Uani 1 1 d . . . . .
C20 C -0.4295(2) 0.3603(2) 0.9156(2) 0.0549(6) Uani 1 1 d . . . . .
H20A H -0.420535 0.299249 0.843080 0.066 Uiso 1 1 calc R U . . .
H20B H -0.498781 0.402967 0.884700 0.066 Uiso 1 1 calc R U . . .
C21 C -0.4759(3) 0.2999(2) 0.9962(2) 0.0596(7) Uani 1 1 d . . . . .
H21A H -0.404804 0.260497 1.028487 0.089 Uiso 1 1 calc R U . . .
H21B H -0.565564 0.238659 0.947187 0.089 Uiso 1 1 calc R U . . .
H21C H -0.487711 0.360834 1.065799 0.089 Uiso 1 1 calc R U . . .
C23 C 0.3735(2) 0.9926(2) 1.1781(2) 0.0442(5) Uani 1 1 d . . . . .
H23A H 0.396455 0.999837 1.104936 0.053 Uiso 1 1 calc R U . . .
H23B H 0.405873 0.924197 1.196999 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4404(2) 1.1085(2) 1.2879(2) 0.0416(5) Uani 1 1 d . . . . .
C25 C 0.4224(3) 1.2179(2) 1.2747(3) 0.0574(6) Uani 1 1 d . . . . .
H25 H 0.370515 1.218402 1.195839 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4793(3) 1.3254(3) 1.3755(4) 0.0819(10) Uani 1 1 d . . . . .
H26 H 0.464591 1.399474 1.366654 0.098 Uiso 1 1 calc R U . . .
C27 C 0.5570(3) 1.3249(3) 1.4881(4) 0.0864(12) Uani 1 1 d . . . . .
H27 H 0.597296 1.399523 1.556762 0.104 Uiso 1 1 calc R U . . .
C28 C 0.5782(3) 1.2201(4) 1.5044(3) 0.0761(10) Uani 1 1 d . . . . .
H28 H 0.633120 1.221478 1.583227 0.091 Uiso 1 1 calc R U . . .
C29 C 0.5170(2) 1.1087(3) 1.4019(2) 0.0554(6) Uani 1 1 d . . . . .
H29 H 0.528809 1.034495 1.412114 0.066 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'
S S 0.3331 0.5567 '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
O1 S1 O2 119.30(9) . . ?
O1 S1 N1 107.51(8) . . ?
O2 S1 N1 105.21(8) . . ?
O1 S1 C5 108.27(9) . . ?
O2 S1 C5 110.80(9) . . ?
N1 S1 C5 104.70(8) . . ?
C8 N1 C15 108.30(14) . . ?
C8 N1 S1 121.32(12) . . ?
C15 N1 S1 121.06(12) . . ?
C17 N2 O5 119.58(15) . . ?
C17 N2 C15 116.67(16) . . ?
O5 N2 C15 117.96(16) . . ?
C19 O4 C20 116.92(17) . . ?
N2 O5 C23 112.65(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.87(19) . . ?
C3 C2 C1 120.6(2) . . ?
C7 C2 C1 120.5(2) . . ?
C2 C3 C4 120.86(19) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.30(18) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 120.88(18) . . ?
C4 C5 S1 120.15(15) . . ?
C6 C5 S1 118.85(15) . . ?
C7 C6 C5 118.85(19) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C2 121.2(2) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 C13 122.62(18) . . ?
C9 C8 N1 126.92(17) . . ?
C13 C8 N1 110.45(16) . . ?
C8 C9 C10 116.7(2) . . ?
C8 C9 H9 121.7 . . ?
C10 C9 H9 121.7 . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 121.17(19) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C8 119.99(19) . . ?
C12 C13 C14 129.22(18) . . ?
C8 C13 C14 110.78(16) . . ?
C13 C14 C16 114.89(17) . . ?
C13 C14 C15 102.34(15) . . ?
C16 C14 C15 103.66(15) . . ?
C13 C14 H14 111.8 . . ?
C16 C14 H14 111.8 . . ?
C15 C14 H14 111.8 . . ?
N2 C15 N1 109.82(15) . . ?
N2 C15 C14 103.40(15) . . ?
N1 C15 C14 106.89(15) . . ?
N2 C15 H15 112.1 . . ?
N1 C15 H15 112.1 . . ?
C14 C15 H15 112.1 . . ?
C18 C16 C17 119.27(18) . . ?
C18 C16 C14 131.12(18) . . ?
C17 C16 C14 109.02(16) . . ?
O6 C17 N2 126.47(19) . . ?
O6 C17 C16 128.33(19) . . ?
N2 C17 C16 105.19(16) . . ?
C16 C18 C19 125.7(2) . . ?
C16 C18 H18 117.1 . . ?
C19 C18 H18 117.1 . . ?
O3 C19 O4 124.47(19) . . ?
O3 C19 C18 125.6(2) . . ?
O4 C19 C18 109.83(18) . . ?
O4 C20 C21 107.11(19) . . ?
O4 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O4 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C23 C24 104.90(16) . . ?
O5 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
O5 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C29 C24 C25 119.5(2) . . ?
C29 C24 C23 121.2(2) . . ?
C25 C24 C23 119.4(2) . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.0(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C24 C29 C28 119.8(3) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
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 O1 1.4269(14) . ?
S1 O2 1.4336(14) . ?
S1 N1 1.6538(16) . ?
S1 C5 1.7548(19) . ?
N1 C8 1.431(2) . ?
N1 C15 1.472(2) . ?
N2 C17 1.363(3) . ?
N2 O5 1.387(2) . ?
N2 C15 1.447(2) . ?
O3 C19 1.221(3) . ?
O4 C19 1.333(3) . ?
O4 C20 1.448(3) . ?
O5 C23 1.453(2) . ?
O6 C17 1.214(2) . ?
C1 C2 1.509(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.380(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(3) . ?
C6 C7 1.377(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.386(3) . ?
C8 C13 1.387(3) . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.516(3) . ?
C14 C16 1.517(3) . ?
C14 C15 1.549(3) . ?
C14 H14 1.0000 . ?
C15 H15 1.0000 . ?
C16 C18 1.322(3) . ?
C16 C17 1.494(3) . ?
C18 C19 1.473(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.493(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.496(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.374(3) . ?
C24 C25 1.393(4) . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.418(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
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
O1 S1 N1 C8 -71.21(16) . . . . ?
O2 S1 N1 C8 160.65(14) . . . . ?
C5 S1 N1 C8 43.78(16) . . . . ?
O1 S1 N1 C15 146.08(14) . . . . ?
O2 S1 N1 C15 17.94(16) . . . . ?
C5 S1 N1 C15 -98.93(15) . . . . ?
C17 N2 O5 C23 99.3(2) . . . . ?
C15 N2 O5 C23 -108.4(2) . . . . ?
C7 C2 C3 C4 1.1(3) . . . . ?
C1 C2 C3 C4 -178.1(2) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 S1 176.34(14) . . . . ?
O1 S1 C5 C4 3.68(18) . . . . ?
O2 S1 C5 C4 136.27(15) . . . . ?
N1 S1 C5 C4 -110.78(16) . . . . ?
O1 S1 C5 C6 179.69(15) . . . . ?
O2 S1 C5 C6 -47.72(18) . . . . ?
N1 S1 C5 C6 65.23(17) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
S1 C5 C6 C7 -175.76(16) . . . . ?
C5 C6 C7 C2 -0.2(3) . . . . ?
C3 C2 C7 C6 -0.4(3) . . . . ?
C1 C2 C7 C6 178.8(2) . . . . ?
C15 N1 C8 C9 -172.20(18) . . . . ?
S1 N1 C8 C9 40.9(2) . . . . ?
C15 N1 C8 C13 8.0(2) . . . . ?
S1 N1 C8 C13 -138.90(14) . . . . ?
C13 C8 C9 C10 1.2(3) . . . . ?
N1 C8 C9 C10 -178.57(18) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
C11 C12 C13 C14 179.99(19) . . . . ?
C9 C8 C13 C12 -1.8(3) . . . . ?
N1 C8 C13 C12 178.02(17) . . . . ?
C9 C8 C13 C14 178.98(17) . . . . ?
N1 C8 C13 C14 -1.2(2) . . . . ?
C12 C13 C14 C16 63.7(3) . . . . ?
C8 C13 C14 C16 -117.17(18) . . . . ?
C12 C13 C14 C15 175.32(19) . . . . ?
C8 C13 C14 C15 -5.6(2) . . . . ?
C17 N2 C15 N1 -125.88(18) . . . . ?
O5 N2 C15 N1 81.00(19) . . . . ?
C17 N2 C15 C14 -12.1(2) . . . . ?
O5 N2 C15 C14 -165.20(15) . . . . ?
C8 N1 C15 N2 100.26(17) . . . . ?
S1 N1 C15 N2 -112.77(16) . . . . ?
C8 N1 C15 C14 -11.27(19) . . . . ?
S1 N1 C15 C14 135.70(14) . . . . ?
C13 C14 C15 N2 -105.87(16) . . . . ?
C16 C14 C15 N2 13.91(19) . . . . ?
C13 C14 C15 N1 10.03(19) . . . . ?
C16 C14 C15 N1 129.80(16) . . . . ?
C13 C14 C16 C18 -90.5(3) . . . . ?
C15 C14 C16 C18 158.7(2) . . . . ?
C13 C14 C16 C17 98.5(2) . . . . ?
C15 C14 C16 C17 -12.3(2) . . . . ?
O5 N2 C17 O6 -21.6(3) . . . . ?
C15 N2 C17 O6 -174.3(2) . . . . ?
O5 N2 C17 C16 157.09(17) . . . . ?
C15 N2 C17 C16 4.4(2) . . . . ?
C18 C16 C17 O6 12.0(4) . . . . ?
C14 C16 C17 O6 -175.8(2) . . . . ?
C18 C16 C17 N2 -166.6(2) . . . . ?
C14 C16 C17 N2 5.5(2) . . . . ?
C17 C16 C18 C19 172.6(2) . . . . ?
C14 C16 C18 C19 2.4(4) . . . . ?
C20 O4 C19 O3 2.4(4) . . . . ?
C20 O4 C19 C18 178.3(2) . . . . ?
C16 C18 C19 O3 -2.4(4) . . . . ?
C16 C18 C19 O4 -178.2(2) . . . . ?
C19 O4 C20 C21 -176.7(2) . . . . ?
N2 O5 C23 C24 -168.65(17) . . . . ?
O5 C23 C24 C29 110.0(2) . . . . ?
O5 C23 C24 C25 -68.6(2) . . . . ?
C29 C24 C25 C26 -0.8(3) . . . . ?
C23 C24 C25 C26 177.9(2) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C26 C27 C28 -1.1(5) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C25 C24 C29 C28 -0.8(3) . . . . ?
C23 C24 C29 C28 -179.5(2) . . . . ?
C27 C28 C29 C24 1.5(4) . . . . ?
