#------------------------------------------------------------------------------
#$Date: 2024-05-29 05:00:16 +0300 (Wed, 29 May 2024) $
#$Revision: 292085 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248728.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_7248728
loop_
_publ_author_name
'Fatima, Muqudis'
'Siddiqui, Waseeq Ahmad'
'Choudhary, Muhammad Iqbal'
'Ashraf, Adnan'
'Niaz, Shanawer'
'Raza, Muhammad Asam'
'Alam, Seikh Mafiz'
'Ashfaq, Muhammad'
'Tahir, Muhammad Nawaz'
'Dahlous, Kholood Ahmed'
_publ_section_title
;
 Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular
 structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              16935
_journal_page_last               16944
_journal_paper_doi               10.1039/D4RA02009J
_journal_volume                  14
_journal_year                    2024
_chemical_formula_iupac          'C24 H24 N2 O10 S2'
_chemical_formula_moiety         'C24 H24 N2 O10 S2'
_chemical_formula_sum            'C24 H24 N2 O10 S2'
_chemical_formula_weight         564.57
_chemical_name_systematic
;
Methyl 2-ethyl-4-((2-ethyl-3-(methoxycarbonyl)-1,1-dioxido-4-oxo-3,4-dihydro-
2H-benzo[e][1,2]thiazin-3-yl)oxy)-2H-benzo[e][1,2]thiazine-3-carboxylate 
1,1-dioxide
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-09-14 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                107.833(4)
_cell_angle_beta                 102.961(3)
_cell_angle_gamma                97.540(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0501(9)
_cell_length_b                   11.7489(15)
_cell_length_c                   14.8904(19)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.864
_cell_measurement_theta_min      2.659
_cell_volume                     1275.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.60
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16181
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.864
_diffrn_reflns_theta_min         2.659
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+0.1791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4302
_reflns_number_total             5994
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d4ra02009j3.cif
_cod_data_source_block           mqf80_0m
_cod_database_code               7248728
_shelx_shelxl_version_number     2019/2
_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'
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 0.17144(6) 0.88100(5) 0.28604(4) 0.04048(15) Uani 1 1 d . . . . .
S2 S 0.29719(8) 0.26594(5) 0.12746(4) 0.05192(17) Uani 1 1 d . . . . .
O1 O 0.1362(2) 0.99226(14) 0.34301(13) 0.0606(5) Uani 1 1 d . . . . .
O2 O 0.04501(19) 0.81082(15) 0.19443(12) 0.0554(4) Uani 1 1 d . . . . .
O3 O 0.52555(18) 0.63683(12) 0.27132(11) 0.0434(3) Uani 1 1 d . . . . .
O4 O 0.2909(2) 0.56660(14) 0.42694(11) 0.0555(4) Uani 1 1 d . . . . .
O5 O 0.50066(19) 0.73446(13) 0.47164(10) 0.0478(4) Uani 1 1 d . . . . .
O6 O 0.13946(16) 0.59949(11) 0.25297(9) 0.0351(3) Uani 1 1 d . . . . .
O7 O 0.4495(2) 0.31511(16) 0.20939(13) 0.0666(5) Uani 1 1 d . . . . .
O8 O 0.2791(3) 0.14581(15) 0.05966(15) 0.0785(6) Uani 1 1 d . . . . .
O9 O 0.0200(2) 0.31857(17) 0.34350(13) 0.0683(5) Uani 1 1 d . . . . .
O10 O -0.10101(19) 0.46308(15) 0.30193(11) 0.0527(4) Uani 1 1 d . . . . .
N1 N 0.2145(2) 0.80112(14) 0.35896(12) 0.0378(4) Uani 1 1 d . . . . .
N2 N 0.1250(3) 0.26851(16) 0.16920(14) 0.0511(5) Uani 1 1 d . . . . .
C1 C 0.3742(2) 0.91091(17) 0.26273(14) 0.0352(4) Uani 1 1 d . . . . .
C2 C 0.4159(3) 1.0145(2) 0.24028(17) 0.0496(5) Uani 1 1 d . . . . .
H2 H 0.340567 1.068097 0.240386 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5711(3) 1.0376(2) 0.2176(2) 0.0625(7) Uani 1 1 d . . . . .
H3 H 0.599742 1.106775 0.201543 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6845(3) 0.9589(2) 0.2187(2) 0.0579(6) Uani 1 1 d . . . . .
H4 H 0.789786 0.976031 0.204473 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6418(3) 0.85543(19) 0.24065(15) 0.0420(5) Uani 1 1 d . . . . .
H5 H 0.718595 0.802833 0.241070 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4847(2) 0.82827(17) 0.26234(13) 0.0325(4) Uani 1 1 d . . . . .
C7 C 0.4408(2) 0.71537(16) 0.28343(13) 0.0317(4) Uani 1 1 d . . . . .
C8 C 0.2832(2) 0.69300(16) 0.32447(13) 0.0324(4) Uani 1 1 d . . . . .
C9 C 0.3562(3) 0.65448(18) 0.41403(14) 0.0367(4) Uani 1 1 d . . . . .
C10 C 0.5938(3) 0.7081(2) 0.55560(17) 0.0601(6) Uani 1 1 d . . . . .
H10A H 0.524442 0.712789 0.600783 0.090 Uiso 1 1 calc R U . . .
H10B H 0.702497 0.766815 0.587700 0.090 Uiso 1 1 calc R U . . .
H10C H 0.616249 0.627312 0.533954 0.090 Uiso 1 1 calc R U . . .
C11 C 0.0857(3) 0.7940(2) 0.41722(19) 0.0602(7) Uani 1 1 d . . . . .
H11A H -0.018085 0.818309 0.388472 0.072 Uiso 1 1 calc R U . . .
H11B H 0.051714 0.709779 0.413089 0.072 Uiso 1 1 calc R U . . .
C12 C 0.1571(5) 0.8729(3) 0.5220(2) 0.1014(12) Uani 1 1 d . . . . .
H12A H 0.255748 0.846069 0.551872 0.152 Uiso 1 1 calc R U . . .
H12B H 0.068900 0.867748 0.555372 0.152 Uiso 1 1 calc R U . . .
H12C H 0.193032 0.956210 0.526493 0.152 Uiso 1 1 calc R U . . .
C13 C 0.2741(3) 0.36983(18) 0.06630(15) 0.0398(4) Uani 1 1 d . . . . .
C14 C 0.3088(3) 0.3477(2) -0.02382(16) 0.0521(6) Uani 1 1 d . . . . .
H14 H 0.342681 0.276047 -0.053524 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2921(3) 0.4340(2) -0.06858(17) 0.0568(6) Uani 1 1 d . . . . .
H15 H 0.314801 0.420902 -0.129092 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2418(3) 0.5401(2) -0.02355(16) 0.0493(5) Uani 1 1 d . . . . .
H16 H 0.232708 0.598275 -0.053949 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2046(3) 0.56168(19) 0.06557(15) 0.0395(4) Uani 1 1 d . . . . .
H17 H 0.170378 0.633490 0.094497 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2186(2) 0.47491(17) 0.11226(14) 0.0340(4) Uani 1 1 d . . . . .
C19 C 0.1599(2) 0.48473(17) 0.19965(13) 0.0338(4) Uani 1 1 d . . . . .
C20 C 0.1000(3) 0.38526(18) 0.22036(15) 0.0402(5) Uani 1 1 d . . . . .
C21 C 0.0058(3) 0.3858(2) 0.29700(16) 0.0466(5) Uani 1 1 d . . . . .
C22 C -0.1961(3) 0.4715(3) 0.3748(2) 0.0728(8) Uani 1 1 d . . . . .
H22A H -0.251271 0.390698 0.368400 0.109 Uiso 1 1 calc R U . . .
H22B H -0.283413 0.518199 0.364866 0.109 Uiso 1 1 calc R U . . .
H22C H -0.116704 0.511004 0.439343 0.109 Uiso 1 1 calc R U . . .
C23 C -0.0192(4) 0.1583(2) 0.1306(2) 0.0670(7) Uani 1 1 d . . . . .
H23A H 0.026359 0.086850 0.103543 0.080 Uiso 1 1 calc R U . . .
H23B H -0.060315 0.148578 0.184824 0.080 Uiso 1 1 calc R U . . .
C24 C -0.1684(5) 0.1623(3) 0.0543(3) 0.1184(15) Uani 1 1 d . . . . .
H24A H -0.216608 0.231509 0.080831 0.178 Uiso 1 1 calc R U . . .
H24B H -0.256042 0.088471 0.033027 0.178 Uiso 1 1 calc R U . . .
H24C H -0.129855 0.169669 -0.000551 0.178 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'
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 117.28(10) . . ?
O1 S1 N1 106.95(9) . . ?
O2 S1 N1 112.75(9) . . ?
O1 S1 C1 109.83(10) . . ?
O2 S1 C1 107.96(9) . . ?
N1 S1 C1 100.81(8) . . ?
O7 S2 O8 118.23(11) . . ?
O7 S2 N2 108.33(11) . . ?
O8 S2 N2 108.39(11) . . ?
O7 S2 C13 109.05(10) . . ?
O8 S2 C13 110.65(11) . . ?
N2 S2 C13 100.72(9) . . ?
C9 O5 C10 116.71(17) . . ?
C19 O6 C8 122.65(13) . . ?
C21 O10 C22 116.14(18) . . ?
C8 N1 C11 116.81(16) . . ?
C8 N1 S1 118.30(12) . . ?
C11 N1 S1 113.81(13) . . ?
C20 N2 C23 121.21(19) . . ?
C20 N2 S2 116.63(14) . . ?
C23 N2 S2 119.95(16) . . ?
C2 C1 C6 121.57(17) . . ?
C2 C1 S1 117.84(14) . . ?
C6 C1 S1 120.51(15) . . ?
C1 C2 C3 119.11(19) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.83(18) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 117.84(17) . . ?
C5 C6 C7 119.59(16) . . ?
C1 C6 C7 122.58(16) . . ?
O3 C7 C6 122.39(16) . . ?
O3 C7 C8 116.86(16) . . ?
C6 C7 C8 120.74(14) . . ?
O6 C8 N1 106.74(14) . . ?
O6 C8 C7 112.57(14) . . ?
N1 C8 C7 113.59(14) . . ?
O6 C8 C9 110.91(15) . . ?
N1 C8 C9 108.02(14) . . ?
C7 C8 C9 104.98(14) . . ?
O4 C9 O5 126.36(19) . . ?
O4 C9 C8 124.49(19) . . ?
O5 C9 C8 109.15(16) . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 112.6(2) . . ?
C12 C11 H11A 109.1 . . ?
N1 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
N1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.46(19) . . ?
C14 C13 S2 120.79(16) . . ?
C18 C13 S2 116.75(14) . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.74(19) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 117.59(17) . . ?
C13 C18 C19 119.81(16) . . ?
C17 C18 C19 122.25(16) . . ?
C20 C19 O6 119.84(16) . . ?
C20 C19 C18 122.37(17) . . ?
O6 C19 C18 116.93(15) . . ?
C19 C20 N2 120.60(17) . . ?
C19 C20 C21 125.35(18) . . ?
N2 C20 C21 114.05(17) . . ?
O9 C21 O10 124.9(2) . . ?
O9 C21 C20 123.0(2) . . ?
O10 C21 C20 111.98(17) . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 114.2(2) . . ?
C24 C23 H23A 108.7 . . ?
N2 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
N2 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 1.4267(15) . ?
S1 O2 1.4299(17) . ?
S1 N1 1.6494(17) . ?
S1 C1 1.7567(19) . ?
S2 O7 1.4273(18) . ?
S2 O8 1.4282(17) . ?
S2 N2 1.6412(19) . ?
S2 C13 1.737(2) . ?
O3 C7 1.212(2) . ?
O4 C9 1.185(2) . ?
O5 C9 1.320(2) . ?
O5 C10 1.449(3) . ?
O6 C19 1.391(2) . ?
O6 C8 1.441(2) . ?
O9 C21 1.200(2) . ?
O10 C21 1.327(3) . ?
O10 C22 1.449(3) . ?
N1 C8 1.448(2) . ?
N1 C11 1.503(2) . ?
N2 C20 1.416(3) . ?
N2 C23 1.485(3) . ?
C1 C2 1.378(3) . ?
C1 C6 1.400(2) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.471(2) . ?
C7 C8 1.552(2) . ?
C8 C9 1.554(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.482(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.386(3) . ?
C13 C18 1.399(3) . ?
C14 C15 1.379(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.402(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.459(3) . ?
C19 C20 1.354(3) . ?
C20 C21 1.504(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.474(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
_geom_hbond_publ_flag
C22 H22B O3 0.96 2.65 3.549(3) 155.5 1_455 yes
C23 H23B O9 0.97 2.46 3.072(3) 120.4 . yes
C24 H24B O8 0.96 2.63 3.390(4) 135.9 2 yes
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 -169.88(14) . . . . ?
O2 S1 N1 C8 59.78(16) . . . . ?
C1 S1 N1 C8 -55.09(16) . . . . ?
O1 S1 N1 C11 47.24(18) . . . . ?
O2 S1 N1 C11 -83.10(17) . . . . ?
C1 S1 N1 C11 162.03(16) . . . . ?
O7 S2 N2 C20 63.97(17) . . . . ?
O8 S2 N2 C20 -166.59(16) . . . . ?
C13 S2 N2 C20 -50.40(17) . . . . ?
O7 S2 N2 C23 -132.71(18) . . . . ?
O8 S2 N2 C23 -3.3(2) . . . . ?
C13 S2 N2 C23 112.92(19) . . . . ?
O1 S1 C1 C2 -40.5(2) . . . . ?
O2 S1 C1 C2 88.49(18) . . . . ?
N1 S1 C1 C2 -153.10(17) . . . . ?
O1 S1 C1 C6 142.65(16) . . . . ?
O2 S1 C1 C6 -88.36(17) . . . . ?
N1 S1 C1 C6 30.04(18) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
S1 C1 C2 C3 -177.3(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
S1 C1 C6 C5 178.24(15) . . . . ?
C2 C1 C6 C7 -178.30(19) . . . . ?
S1 C1 C6 C7 -1.6(3) . . . . ?
C5 C6 C7 O3 -9.1(3) . . . . ?
C1 C6 C7 O3 170.69(19) . . . . ?
C5 C6 C7 C8 169.80(17) . . . . ?
C1 C6 C7 C8 -10.4(3) . . . . ?
C19 O6 C8 N1 175.92(14) . . . . ?
C19 O6 C8 C7 50.6(2) . . . . ?
C19 O6 C8 C9 -66.65(19) . . . . ?
C11 N1 C8 O6 66.8(2) . . . . ?
S1 N1 C8 O6 -74.99(16) . . . . ?
C11 N1 C8 C7 -168.54(17) . . . . ?
S1 N1 C8 C7 49.7(2) . . . . ?
C11 N1 C8 C9 -52.5(2) . . . . ?
S1 N1 C8 C9 165.70(13) . . . . ?
O3 C7 C8 O6 -72.5(2) . . . . ?
C6 C7 C8 O6 108.49(18) . . . . ?
O3 C7 C8 N1 166.01(17) . . . . ?
C6 C7 C8 N1 -13.0(2) . . . . ?
O3 C7 C8 C9 48.2(2) . . . . ?
C6 C7 C8 C9 -130.76(17) . . . . ?
C10 O5 C9 O4 4.0(3) . . . . ?
C10 O5 C9 C8 -175.74(16) . . . . ?
O6 C8 C9 O4 -7.7(2) . . . . ?
N1 C8 C9 O4 108.9(2) . . . . ?
C7 C8 C9 O4 -129.5(2) . . . . ?
O6 C8 C9 O5 172.04(14) . . . . ?
N1 C8 C9 O5 -71.31(18) . . . . ?
C7 C8 C9 O5 50.21(18) . . . . ?
C8 N1 C11 C12 111.1(3) . . . . ?
S1 N1 C11 C12 -105.4(2) . . . . ?
O7 S2 C13 C14 106.9(2) . . . . ?
O8 S2 C13 C14 -24.8(2) . . . . ?
N2 S2 C13 C14 -139.29(19) . . . . ?
O7 S2 C13 C18 -73.43(18) . . . . ?
O8 S2 C13 C18 154.89(17) . . . . ?
N2 S2 C13 C18 40.40(18) . . . . ?
C18 C13 C14 C15 1.7(3) . . . . ?
S2 C13 C14 C15 -178.67(18) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C14 C13 C18 C17 -2.3(3) . . . . ?
S2 C13 C18 C17 178.01(15) . . . . ?
C14 C13 C18 C19 171.1(2) . . . . ?
S2 C13 C18 C19 -8.6(2) . . . . ?
C16 C17 C18 C13 1.3(3) . . . . ?
C16 C17 C18 C19 -171.91(19) . . . . ?
C8 O6 C19 C20 107.6(2) . . . . ?
C8 O6 C19 C18 -82.8(2) . . . . ?
C13 C18 C19 C20 -23.0(3) . . . . ?
C17 C18 C19 C20 150.1(2) . . . . ?
C13 C18 C19 O6 167.64(17) . . . . ?
C17 C18 C19 O6 -19.3(3) . . . . ?
O6 C19 C20 N2 -177.79(17) . . . . ?
C18 C19 C20 N2 13.2(3) . . . . ?
O6 C19 C20 C21 1.5(3) . . . . ?
C18 C19 C20 C21 -167.51(19) . . . . ?
C23 N2 C20 C19 -134.7(2) . . . . ?
S2 N2 C20 C19 28.4(3) . . . . ?
C23 N2 C20 C21 45.9(3) . . . . ?
S2 N2 C20 C21 -150.97(16) . . . . ?
C22 O10 C21 O9 4.8(3) . . . . ?
C22 O10 C21 C20 -179.16(19) . . . . ?
C19 C20 C21 O9 -146.5(2) . . . . ?
N2 C20 C21 O9 32.9(3) . . . . ?
C19 C20 C21 O10 37.4(3) . . . . ?
N2 C20 C21 O10 -143.23(19) . . . . ?
C20 N2 C23 C24 63.6(4) . . . . ?
S2 N2 C23 C24 -98.9(3) . . . . ?
