#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:01:45 +0200 (lun 06 de sep de 2021) $
#$Revision: 268861 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/07/7060798.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_7060798
loop_
_publ_author_name
'Jiao, Luzhen'
'Cao, Guorui'
'Teng, Dawei'
_publ_section_title
;
 Ag(i)/(S,S)-ip-FOXAP catalyzed diastereo- and enantioselective
 1,3-dipolar cycloaddition of azomethine ylides with
 benzosultam-3-ylidenes
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14401
_journal_page_last               14405
_journal_paper_doi               10.1039/D1NJ01284C
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H26 N2 O4 S'
_chemical_formula_sum            'C26 H26 N2 O4 S'
_chemical_formula_weight         462.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-10-31 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.003(3)
_cell_length_b                   15.272(6)
_cell_length_c                   21.223(8)
_cell_measurement_reflns_used    7710
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4675
_cell_measurement_theta_min      1.6428
_cell_volume                     2269.8(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16011
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.643
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 1533 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0540
_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)+(0.0449P)²+0.7455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                4736
_reflns_number_total             5157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01284c2.cif
_cod_data_source_block           mx6835
_cod_depositor_comments          'Adding full bibliography for 7060798.cif.'
_cod_original_cell_volume        2269.7(15)
_cod_database_code               7060798
_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_max   0.983
_shelx_estimated_absorpt_t_min   0.955
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N2(H2)
2.b Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C4(H4)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C20(H20), C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.65568(13) 0.61632(5) 0.46225(4) 0.0289(2) Uani 1 1 d . . . . .
C1 C 0.3010(5) 0.5420(2) 0.48995(15) 0.0249(7) Uani 1 1 d . . . . .
H1 H 0.243727 0.598134 0.474755 0.030 Uiso 1 1 calc R . . . .
O1 O 0.5639(4) 0.69881(16) 0.47260(13) 0.0392(6) Uani 1 1 d . . . . .
N1 N 0.7374(5) 0.58010(18) 0.53043(14) 0.0335(7) Uani 1 1 d . . . . .
O2 O 0.8020(4) 0.61123(18) 0.41509(11) 0.0375(6) Uani 1 1 d . . . . .
C2 C 0.4922(5) 0.52491(19) 0.45328(14) 0.0227(6) Uani 1 1 d . . . . .
N2 N 0.1897(4) 0.46897(18) 0.46507(12) 0.0262(6) Uani 1 1 d . . . . .
H2 H 0.073755 0.465986 0.478258 0.031 Uiso 1 1 d R . . . .
C3 C 0.4223(5) 0.5027(2) 0.38511(16) 0.0244(7) Uani 1 1 d . . . . .
H3 H 0.496812 0.451189 0.369509 0.029 Uiso 1 1 calc R . . . .
O3 O 0.2792(4) 0.33679(18) 0.34140(14) 0.0476(8) Uani 1 1 d . . . . .
O4 O -0.0137(4) 0.36376(17) 0.37770(13) 0.0398(6) Uani 1 1 d . . . . .
C4 C 0.2131(5) 0.4732(2) 0.39599(15) 0.0252(7) Uani 1 1 d . . . . .
H4 H 0.123712 0.517748 0.378086 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3061(5) 0.5428(2) 0.56146(15) 0.0253(7) Uani 1 1 d . . . . .
C6 C 0.3150(5) 0.4656(2) 0.59663(15) 0.0300(7) Uani 1 1 d . . . . .
H6 H 0.322177 0.410621 0.575808 0.036 Uiso 1 1 calc R . . . .
C7 C 0.3133(6) 0.4691(3) 0.66194(17) 0.0395(9) Uani 1 1 d . . . . .
H7 H 0.320425 0.416470 0.685647 0.047 Uiso 1 1 calc R . . . .
C8 C 0.3012(6) 0.5487(3) 0.69283(18) 0.0455(10) Uani 1 1 d . . . . .
H8 H 0.298869 0.550502 0.737565 0.055 Uiso 1 1 calc R . . . .
C9 C 0.2925(6) 0.6255(3) 0.65859(18) 0.0434(10) Uani 1 1 d . . . . .
H9 H 0.284317 0.680169 0.679807 0.052 Uiso 1 1 calc R . . . .
C10 C 0.2957(5) 0.6230(3) 0.59278(17) 0.0343(8) Uani 1 1 d . . . . .
H10 H 0.290860 0.675895 0.569336 0.041 Uiso 1 1 calc R . . . .
C11 C 0.6078(4) 0.4537(2) 0.48575(15) 0.0231(7) Uani 1 1 d . . . . .
C12 C 0.5949(5) 0.3641(2) 0.47781(16) 0.0284(7) Uani 1 1 d . . . . .
H12 H 0.515955 0.340274 0.445690 0.034 Uiso 1 1 calc R . . . .
C13 C 0.6987(6) 0.3089(2) 0.51733(17) 0.0358(9) Uani 1 1 d . . . . .
H13 H 0.691067 0.247214 0.512091 0.043 Uiso 1 1 calc R . . . .
C14 C 0.8139(6) 0.3442(2) 0.56455(17) 0.0352(8) Uani 1 1 d . . . . .
H14 H 0.881984 0.305999 0.591829 0.042 Uiso 1 1 calc R . . . .
C15 C 0.8307(5) 0.4341(2) 0.57242(16) 0.0314(8) Uani 1 1 d . . . . .
H15 H 0.908998 0.457921 0.604717 0.038 Uiso 1 1 calc R . . . .
C16 C 0.7298(5) 0.4882(2) 0.53166(15) 0.0265(7) Uani 1 1 d . . . . .
C17 C 0.7865(6) 0.6358(3) 0.58346(17) 0.0395(9) Uani 1 1 d . . . . .
H17A H 0.924303 0.632514 0.591227 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.717460 0.616076 0.621026 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.750998 0.696447 0.573922 0.059 Uiso 1 1 calc GR . . . .
C18 C 0.4384(5) 0.5760(2) 0.33639(15) 0.0275(7) Uani 1 1 d . . . . .
C19 C 0.5778(5) 0.5722(3) 0.28892(17) 0.0339(8) Uani 1 1 d . . . . .
C20 C 0.5916(6) 0.6425(3) 0.24720(18) 0.0419(10) Uani 1 1 d . . . . .
H20 H 0.686190 0.640787 0.215134 0.050 Uiso 1 1 calc R . . . .
C21 C 0.4726(6) 0.7145(3) 0.25087(18) 0.0425(10) Uani 1 1 d . . . . .
H21 H 0.487260 0.761862 0.222250 0.051 Uiso 1 1 calc R . . . .
C22 C 0.3333(7) 0.7169(2) 0.29619(16) 0.0390(9) Uani 1 1 d . . . . .
H22 H 0.248469 0.765361 0.298424 0.047 Uiso 1 1 calc R . . . .
C23 C 0.3164(6) 0.6480(2) 0.33912(15) 0.0327(8) Uani 1 1 d . . . . .
H23 H 0.220250 0.650182 0.370645 0.039 Uiso 1 1 calc R . . . .
C24 C 0.7100(6) 0.4953(3) 0.28140(19) 0.0493(11) Uani 1 1 d . . . . .
H24A H 0.787396 0.488730 0.319576 0.074 Uiso 1 1 calc GR . . . .
H24B H 0.793940 0.505156 0.245132 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.634836 0.442049 0.274590 0.074 Uiso 1 1 calc GR . . . .
C25 C 0.1688(5) 0.3839(2) 0.36838(14) 0.0268(7) Uani 1 1 d . . . . .
C26 C -0.0796(7) 0.2814(3) 0.3522(2) 0.0482(11) Uani 1 1 d . . . . .
H26A H -0.046454 0.278031 0.307385 0.072 Uiso 1 1 calc GR . . . .
H26B H -0.218437 0.277253 0.357038 0.072 Uiso 1 1 calc GR . . . .
H26C H -0.018454 0.232980 0.374837 0.072 Uiso 1 1 calc GR . . . .
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
O1 S1 N1 108.43(16) . . ?
O1 S1 O2 118.40(16) . . ?
O1 S1 C2 114.18(16) . . ?
N1 S1 C2 93.04(14) . . ?
O2 S1 N1 110.21(17) . . ?
O2 S1 C2 109.62(15) . . ?
C2 C1 H1 108.9 . . ?
N2 C1 H1 108.9 . . ?
N2 C1 C2 98.6(2) . . ?
N2 C1 C5 112.4(3) . . ?
C5 C1 H1 108.9 . . ?
C5 C1 C2 118.5(3) . . ?
C16 N1 S1 109.7(2) . . ?
C16 N1 C17 125.5(3) . . ?
C17 N1 S1 124.4(3) . . ?
C1 C2 S1 111.0(2) . . ?
C3 C2 S1 117.5(2) . . ?
C3 C2 C1 103.2(3) . . ?
C11 C2 S1 99.6(2) . . ?
C11 C2 C1 110.4(2) . . ?
C11 C2 C3 115.5(3) . . ?
C1 N2 H2 115.3 . . ?
C1 N2 C4 105.5(2) . . ?
C4 N2 H2 115.5 . . ?
C2 C3 H3 108.3 . . ?
C4 C3 C2 102.8(3) . . ?
C4 C3 H3 108.3 . . ?
C18 C3 C2 116.3(3) . . ?
C18 C3 H3 108.3 . . ?
C18 C3 C4 112.5(3) . . ?
C25 O4 C26 116.9(3) . . ?
N2 C4 C3 105.4(3) . . ?
N2 C4 H4 109.7 . . ?
N2 C4 C25 108.8(3) . . ?
C3 C4 H4 109.7 . . ?
C25 C4 C3 113.4(3) . . ?
C25 C4 H4 109.7 . . ?
C6 C5 C1 121.9(3) . . ?
C10 C5 C1 118.9(3) . . ?
C10 C5 C6 119.2(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C5 C10 C9 120.1(4) . . ?
C5 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C2 128.2(3) . . ?
C12 C11 C16 119.9(3) . . ?
C16 C11 C2 111.8(3) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 121.0 . . ?
C14 C15 C16 118.0(3) . . ?
C16 C15 H15 121.0 . . ?
C11 C16 N1 112.8(3) . . ?
C15 C16 N1 125.9(3) . . ?
C15 C16 C11 121.3(3) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C3 120.4(3) . . ?
C23 C18 C3 120.3(3) . . ?
C23 C18 C19 119.3(3) . . ?
C18 C19 C24 122.5(3) . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 C24 119.4(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.3(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 121.0(4) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 O4 123.5(3) . . ?
O3 C25 C4 126.2(3) . . ?
O4 C25 C4 110.3(3) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 O1 1.431(3) . ?
S1 N1 1.651(3) . ?
S1 O2 1.435(3) . ?
S1 C2 1.816(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.570(5) . ?
C1 N2 1.459(4) . ?
C1 C5 1.518(4) . ?
N1 C16 1.404(4) . ?
N1 C17 1.452(4) . ?
C2 C3 1.564(4) . ?
C2 C11 1.521(4) . ?
N2 H2 0.8599 . ?
N2 C4 1.477(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.550(5) . ?
C3 C18 1.529(4) . ?
O3 C25 1.201(4) . ?
O4 C25 1.329(4) . ?
O4 C26 1.445(4) . ?
C4 H4 1.0000 . ?
C4 C25 1.516(5) . ?
C5 C6 1.397(5) . ?
C5 C10 1.394(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(5) . ?
C11 C16 1.399(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.404(5) . ?
C18 C23 1.393(5) . ?
C19 C20 1.395(5) . ?
C19 C24 1.504(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.370(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(5) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
S1 N1 C16 C11 -17.8(4) . . . . ?
S1 N1 C16 C15 161.5(3) . . . . ?
S1 C2 C3 C4 -144.2(2) . . . . ?
S1 C2 C3 C18 -20.8(4) . . . . ?
S1 C2 C11 C12 -156.8(3) . . . . ?
S1 C2 C11 C16 27.8(3) . . . . ?
C1 C2 C3 C4 -21.8(3) . . . . ?
C1 C2 C3 C18 101.6(3) . . . . ?
C1 C2 C11 C12 86.4(4) . . . . ?
C1 C2 C11 C16 -88.9(3) . . . . ?
C1 N2 C4 C3 36.8(3) . . . . ?
C1 N2 C4 C25 158.8(3) . . . . ?
C1 C5 C6 C7 -177.9(3) . . . . ?
C1 C5 C10 C9 177.5(3) . . . . ?
O1 S1 N1 C16 147.4(2) . . . . ?
O1 S1 N1 C17 -25.5(4) . . . . ?
O1 S1 C2 C1 -28.0(3) . . . . ?
O1 S1 C2 C3 90.3(3) . . . . ?
O1 S1 C2 C11 -144.3(2) . . . . ?
N1 S1 C2 C1 83.7(2) . . . . ?
N1 S1 C2 C3 -158.0(3) . . . . ?
N1 S1 C2 C11 -32.6(2) . . . . ?
O2 S1 N1 C16 -81.5(3) . . . . ?
O2 S1 N1 C17 105.6(3) . . . . ?
O2 S1 C2 C1 -163.6(2) . . . . ?
O2 S1 C2 C3 -45.3(3) . . . . ?
O2 S1 C2 C11 80.2(2) . . . . ?
C2 S1 N1 C16 30.7(3) . . . . ?
C2 S1 N1 C17 -142.2(3) . . . . ?
C2 C1 N2 C4 -49.5(3) . . . . ?
C2 C1 C5 C6 -77.2(4) . . . . ?
C2 C1 C5 C10 104.8(4) . . . . ?
C2 C3 C4 N2 -7.3(3) . . . . ?
C2 C3 C4 C25 -126.2(3) . . . . ?
C2 C3 C18 C19 107.4(4) . . . . ?
C2 C3 C18 C23 -71.8(4) . . . . ?
C2 C11 C12 C13 -172.7(3) . . . . ?
C2 C11 C16 N1 -8.8(4) . . . . ?
C2 C11 C16 C15 171.9(3) . . . . ?
N2 C1 C2 S1 169.89(19) . . . . ?
N2 C1 C2 C3 43.2(3) . . . . ?
N2 C1 C2 C11 -80.7(3) . . . . ?
N2 C1 C5 C6 36.8(4) . . . . ?
N2 C1 C5 C10 -141.2(3) . . . . ?
N2 C4 C25 O3 -115.5(4) . . . . ?
N2 C4 C25 O4 64.9(3) . . . . ?
C3 C2 C11 C12 -30.1(5) . . . . ?
C3 C2 C11 C16 154.6(3) . . . . ?
C3 C4 C25 O3 1.5(5) . . . . ?
C3 C4 C25 O4 -178.2(3) . . . . ?
C3 C18 C19 C20 -177.4(3) . . . . ?
C3 C18 C19 C24 3.1(5) . . . . ?
C3 C18 C23 C22 177.9(3) . . . . ?
C4 C3 C18 C19 -134.4(3) . . . . ?
C4 C3 C18 C23 46.4(4) . . . . ?
C5 C1 C2 S1 -68.8(3) . . . . ?
C5 C1 C2 C3 164.6(3) . . . . ?
C5 C1 C2 C11 40.6(4) . . . . ?
C5 C1 N2 C4 -175.2(3) . . . . ?
C5 C6 C7 C8 0.5(6) . . . . ?
C6 C5 C10 C9 -0.6(5) . . . . ?
C6 C7 C8 C9 -0.6(6) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C5 0.5(6) . . . . ?
C10 C5 C6 C7 0.0(5) . . . . ?
C11 C2 C3 C4 98.7(3) . . . . ?
C11 C2 C3 C18 -137.9(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C11 C16 N1 175.4(3) . . . . ?
C12 C11 C16 C15 -4.0(5) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 N1 -176.4(4) . . . . ?
C14 C15 C16 C11 2.8(5) . . . . ?
C16 C11 C12 C13 2.4(5) . . . . ?
C17 N1 C16 C11 155.0(3) . . . . ?
C17 N1 C16 C15 -25.7(6) . . . . ?
C18 C3 C4 N2 -133.2(3) . . . . ?
C18 C3 C4 C25 107.9(3) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C18 C23 C22 -1.3(5) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C20 C21 C22 C23 1.7(6) . . . . ?
C21 C22 C23 C18 -0.5(6) . . . . ?
C23 C18 C19 C20 1.8(5) . . . . ?
C23 C18 C19 C24 -177.7(4) . . . . ?
C24 C19 C20 C21 179.0(4) . . . . ?
C26 O4 C25 O3 -1.5(5) . . . . ?
C26 O4 C25 C4 178.1(3) . . . . ?
