#------------------------------------------------------------------------------
#$Date: 2024-02-05 14:05:19 +0200 (Mon, 05 Feb 2024) $
#$Revision: 289682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/29/2022963.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022963
loop_
_publ_author_name
'Metwally, Nadia H.'
'Elgemeie, Galal H.'
'Jones, Peter G.'
_publ_section_title
;
 Crystal structure of
 2-[(5-amino-1-tosyl-1H-pyrazol-3-yl)-oxy]-1-(4-meth-oxy-phen-yl)ethan-1-one
 1,4-dioxane monosolvate.
;
_journal_coeditor_code           YZ2045
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              29
_journal_page_last               33
_journal_paper_doi               10.1107/S205698902301054X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C19 H19 N3 O5 S, C4 H8 O2'
_chemical_formula_moiety         'C19 H19 N3 O5 S, C4 H8 O2'
_chemical_formula_sum            'C23 H27 N3 O7 S'
_chemical_formula_weight         489.53
_chemical_name_common
'2-{[5-Amino-1-(4-methylbenzene-1-sulfonyl)-1H-pyrazol-3-yl]oxy}-1-(4-methoxyphenyl)ethan-1-one 1,4-dioxane monosolvate'
_chemical_name_systematic
;
2-[(5-Amino-1-tosyl-1H-pyrazol-3-yl)oxy]-1-(4-methoxyphenyl)ethan-1-one
1,4-dioxane monosolvate
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                116.9553(12)
_cell_angle_beta                 104.8418(10)
_cell_angle_gamma                91.0281(10)
_cell_formula_units_Z            2
_cell_length_a                   8.26968(10)
_cell_length_b                   12.50096(14)
_cell_length_c                   12.76743(16)
_cell_measurement_reflns_used    105453
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.0150
_cell_measurement_theta_min      2.5580
_cell_volume                     1123.39(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2019/3 (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            187554
_diffrn_reflns_theta_full        44.000
_diffrn_reflns_theta_max         44.885
_diffrn_reflns_theta_min         2.579
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         18415
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0266
_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)+(0.0517P)²+0.0976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                16161
_reflns_number_total             18415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            yz2045sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022963.cif.'
_cod_database_code               2022963
_cod_database_fobs_code          2022963
_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   0.962
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.38399(4) 0.77886(3) 0.26518(3) 0.01184(4) Uani d 1 . .
C C2 0.40834(5) 0.66456(3) 0.27750(3) 0.01258(5) Uani d 1 . .
H H2A 0.494861 0.684712 0.356158 0.015 Uiso calc 1 . .
H H2B 0.300694 0.628434 0.277334 0.015 Uiso calc 1 . .
O O1 0.41714(4) 0.79016(3) 0.18236(3) 0.01691(5) Uani d 1 . .
O O2 0.46134(4) 0.58006(3) 0.17697(3) 0.01403(4) Uani d 1 . .
N N1 0.40343(4) 0.30638(3) 0.17661(3) 0.01166(4) Uani d 1 . .
N N2 0.40577(4) 0.43334(3) 0.23487(3) 0.01164(4) Uani d 1 . .
C C3 0.45301(4) 0.46582(3) 0.16098(3) 0.01109(4) Uani d 1 . .
C C4 0.48807(5) 0.36967(3) 0.05888(3) 0.01274(5) Uani d 1 . .
H H4 0.523520 0.374279 -0.004293 0.015 Uiso calc 1 . .
C C5 0.45919(4) 0.26833(3) 0.07193(3) 0.01129(4) Uani d 1 . .
N N3 0.47670(5) 0.15066(3) 0.00274(3) 0.01555(5) Uani d 1 . .
H H031 0.4134(12) 0.0953(9) 0.0048(9) 0.029(2) Uiso d 1 . .
H H032 0.4995(12) 0.1375(9) -0.0649(8) 0.024(2) Uiso d 1 . .
C C11 0.32316(4) 0.87608(3) 0.35963(3) 0.01120(4) Uani d 1 . .
C C12 0.32181(4) 0.98963(3) 0.36261(3) 0.01213(5) Uani d 1 . .
H H12 0.355545 1.001617 0.302459 0.015 Uiso calc 1 . .
C C13 0.27183(5) 1.08435(3) 0.45230(3) 0.01318(5) Uani d 1 . .
H H13 0.269231 1.160437 0.452620 0.016 Uiso calc 1 . .
C C14 0.22495(4) 1.06787(3) 0.54284(3) 0.01214(5) Uani d 1 . .
C C15 0.22215(5) 0.95479(3) 0.53954(3) 0.01378(5) Uani d 1 . .
H H15 0.187272 0.942595 0.599186 0.017 Uiso calc 1 . .
C C16 0.27095(5) 0.86004(3) 0.44803(3) 0.01366(5) Uani d 1 . .
H H16 0.268743 0.782921 0.445597 0.016 Uiso calc 1 . .
O O3 0.18634(4) 1.16720(3) 0.63073(3) 0.01711(5) Uani d 1 . .
C C17 0.14669(6) 1.15468(4) 0.72774(4) 0.01942(6) Uani d 1 . .
H H17A 0.047427 1.091958 0.692996 0.029 Uiso calc 1 . .
H H17B 0.122138 1.232228 0.785483 0.029 Uiso calc 1 . .
H H17C 0.243352 1.131273 0.771163 0.029 Uiso calc 1 . .
S S1 0.43246(2) 0.24477(2) 0.27095(2) 0.01097(2) Uani d 1 . .
O O4 0.41689(4) 0.11676(3) 0.19275(3) 0.01594(5) Uani d 1 . .
O O5 0.31959(4) 0.29146(3) 0.34374(3) 0.01605(5) Uani d 1 . .
C C21 0.64132(4) 0.29968(3) 0.36666(3) 0.01082(4) Uani d 1 . .
C C22 0.67431(4) 0.39426(3) 0.48634(3) 0.01175(4) Uani d 1 . .
H H22 0.584626 0.431238 0.515766 0.014 Uiso calc 1 . .
C C23 0.84106(4) 0.43351(3) 0.56194(3) 0.01265(5) Uani d 1 . .
H H23 0.864873 0.498109 0.643528 0.015 Uiso calc 1 . .
C C24 0.97428(4) 0.37942(3) 0.51979(3) 0.01249(5) Uani d 1 . .
C C25 0.93733(5) 0.28592(3) 0.39821(4) 0.01400(5) Uani d 1 . .
H H25 1.027019 0.249828 0.368074 0.017 Uiso calc 1 . .
C C26 0.77178(4) 0.24513(3) 0.32102(3) 0.01313(5) Uani d 1 . .
H H26 0.747761 0.181499 0.238932 0.016 Uiso calc 1 . .
C C27 1.15349(5) 0.41935(4) 0.60318(4) 0.01590(5) Uani d 1 . .
H H27A 1.177536 0.369938 0.645265 0.024 Uiso calc 1 . .
H H27B 1.168027 0.505056 0.664270 0.024 Uiso calc 1 . .
H H27C 1.231683 0.409081 0.554338 0.024 Uiso calc 1 . .
O O81 0.12771(5) -0.00966(4) -0.05908(4) 0.02415(7) Uani d 1 . .
C C81 0.07517(8) -0.10432(6) -0.03646(7) 0.03059(11) Uani d 1 . .
H H81A 0.171885 -0.146721 -0.022534 0.037 Uiso calc 1 . .
H H81B -0.015447 -0.164162 -0.109485 0.037 Uiso calc 1 . .
C C82 -0.01034(7) 0.05411(7) -0.07474(6) 0.02876(10) Uani d 1 . .
H H82A -0.103225 -0.001640 -0.148717 0.035 Uiso calc 1 . .
H H82B 0.027099 0.121680 -0.087683 0.035 Uiso calc 1 . .
O O91 0.04584(6) 0.61849(4) 0.10107(4) 0.02249(9) Uani d 0.931(2) A 1
C C91 -0.07460(7) 0.52971(6) 0.09340(5) 0.02309(11) Uani d 0.931(2) A 1
H H91A -0.190244 0.538072 0.054417 0.028 Uiso calc 0.931(2) A 1
H H91B -0.068248 0.543917 0.177303 0.028 Uiso calc 0.931(2) A 1
C C92 0.04101(7) 0.59715(5) -0.01928(6) 0.02259(10) Uani d 0.931(2) A 1
H H92A 0.127446 0.657086 -0.013383 0.027 Uiso calc 0.931(2) A 1
H H92B -0.071504 0.607473 -0.061132 0.027 Uiso calc 0.931(2) A 1
O O91' 0.0276(9) 0.5939(7) 0.1194(7) 0.0265(13) Uiso d 0.069(2) A 2
C C91' -0.0678(12) 0.4761(10) 0.0740(9) 0.0297(17) Uiso d 0.069(2) A 2
H H91C -0.050956 0.455740 0.142058 0.036 Uiso calc 0.069(2) A 2
H H91D -0.189840 0.478789 0.044301 0.036 Uiso calc 0.069(2) A 2
C C92' 0.0187(13) 0.6148(10) 0.0222(10) 0.0312(18) Uiso d 0.069(2) A 2
H H92C 0.091514 0.692745 0.052555 0.037 Uiso calc 0.069(2) A 2
H H92D -0.099241 0.623833 -0.011040 0.037 Uiso calc 0.069(2) A 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C11 . . 122.11(3) ?
O1 C1 C2 . . 121.06(3) ?
C11 C1 C2 . . 116.81(3) ?
O2 C2 C1 . . 108.97(3) ?
O2 C2 H2A . . 109.9 ?
C1 C2 H2A . . 109.9 ?
O2 C2 H2B . . 109.9 ?
C1 C2 H2B . . 109.9 ?
H2A C2 H2B . . 108.3 ?
C3 O2 C2 . . 115.38(3) ?
C5 N1 N2 . . 111.05(3) y
C5 N1 S1 . . 126.29(2) y
N2 N1 S1 . . 114.68(2) ?
C3 N2 N1 . . 102.75(3) y
N2 C3 O2 . . 123.26(3) ?
N2 C3 C4 . . 114.91(3) y
O2 C3 C4 . . 121.78(3) ?
C5 C4 C3 . . 104.48(3) y
C5 C4 H4 . . 127.8 ?
C3 C4 H4 . . 127.8 ?
N3 C5 C4 . . 130.68(3) ?
N3 C5 N1 . . 122.63(3) ?
C4 C5 N1 . . 106.70(3) y
C5 N3 H031 . . 116.3(6) ?
C5 N3 H032 . . 113.2(6) ?
H031 N3 H032 . . 121.0(9) ?
C16 C11 C12 . . 118.70(3) ?
C16 C11 C1 . . 122.44(3) ?
C12 C11 C1 . . 118.84(3) ?
C13 C12 C11 . . 120.65(3) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.93(3) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
O3 C14 C15 . . 123.98(3) ?
O3 C14 C13 . . 115.95(3) ?
C15 C14 C13 . . 120.06(3) ?
C16 C15 C14 . . 119.33(3) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
C15 C16 C11 . . 121.28(3) ?
C15 C16 H16 . . 119.4 ?
C11 C16 H16 . . 119.4 ?
C14 O3 C17 . . 117.13(3) ?
O3 C17 H17A . . 109.5 ?
O3 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O3 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O5 S1 O4 . . 120.39(2) ?
O5 S1 N1 . . 106.165(17) ?
O4 S1 N1 . . 105.240(17) ?
O5 S1 C21 . . 108.966(18) ?
O4 S1 C21 . . 108.862(18) ?
N1 S1 C21 . . 106.306(16) ?
C22 C21 C26 . . 121.49(3) ?
C22 C21 S1 . . 119.94(3) ?
C26 C21 S1 . . 118.56(3) ?
C23 C22 C21 . . 118.80(3) ?
C23 C22 H22 . . 120.6 ?
C21 C22 H22 . . 120.6 ?
C22 C23 C24 . . 121.14(3) ?
C22 C23 H23 . . 119.4 ?
C24 C23 H23 . . 119.4 ?
C23 C24 C25 . . 118.70(3) ?
C23 C24 C27 . . 120.92(3) ?
C25 C24 C27 . . 120.38(3) ?
C26 C25 C24 . . 121.18(3) ?
C26 C25 H25 . . 119.4 ?
C24 C25 H25 . . 119.4 ?
C25 C26 C21 . . 118.67(3) ?
C25 C26 H26 . . 120.7 ?
C21 C26 H26 . . 120.7 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C81 O81 C82 . . 109.31(4) ?
O81 C81 C82 . 2 110.95(5) ?
O81 C81 H81A . . 109.4 ?
C82 C81 H81A 2 . 109.4 ?
O81 C81 H81B . . 109.4 ?
C82 C81 H81B 2 . 109.4 ?
H81A C81 H81B . . 108.0 ?
O81 C82 C81 . 2 111.17(4) ?
O81 C82 H82A . . 109.4 ?
C81 C82 H82A 2 . 109.4 ?
O81 C82 H82B . . 109.4 ?
C81 C82 H82B 2 . 109.4 ?
H82A C82 H82B . . 108.0 ?
C92 O91 C91 . . 110.01(4) ?
O91 C91 C92 . 2_565 110.96(4) ?
O91 C91 H91A . . 109.4 ?
C92 C91 H91A 2_565 . 109.4 ?
O91 C91 H91B . . 109.4 ?
C92 C91 H91B 2_565 . 109.4 ?
H91A C91 H91B . . 108.0 ?
O91 C92 C91 . 2_565 110.33(4) ?
O91 C92 H92A . . 109.6 ?
C91 C92 H92A 2_565 . 109.6 ?
O91 C92 H92B . . 109.6 ?
C91 C92 H92B 2_565 . 109.6 ?
H92A C92 H92B . . 108.1 ?
C92' O91' C91' . . 108.6(7) ?
C92' C91' O91' 2_565 . 111.9(8) ?
C92' C91' H91C 2_565 . 109.2 ?
O91' C91' H91C . . 109.2 ?
C92' C91' H91D 2_565 . 109.2 ?
O91' C91' H91D . . 109.2 ?
H91C C91' H91D . . 107.9 ?
O91' C92' H92C . . 108.5 ?
C91' C92' H92C 2_565 . 108.5 ?
O91' C92' H92D . . 108.5 ?
C91' C92' H92D 2_565 . 108.5 ?
H92C C92' H92D . . 107.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.2229(4) ?
C1 C11 . 1.4793(5) ?
C1 C2 . 1.5182(5) ?
C2 O2 . 1.4251(4) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
O2 C3 . 1.3457(4) ?
N1 C5 . 1.4044(4) y
N1 N2 . 1.4121(4) y
N1 S1 . 1.6737(3) y
N2 C3 . 1.3183(4) y
C3 C4 . 1.4190(5) y
C4 C5 . 1.3749(5) y
C4 H4 . 0.9500 ?
C5 N3 . 1.3639(5) ?
N3 H031 . 0.874(9) ?
N3 H032 . 0.875(9) ?
C11 C16 . 1.3973(5) ?
C11 C12 . 1.4030(5) ?
C12 C13 . 1.3839(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.4040(5) ?
C13 H13 . 0.9500 ?
C14 O3 . 1.3555(4) ?
C14 C15 . 1.3947(5) ?
C15 C16 . 1.3911(5) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
O3 C17 . 1.4310(5) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
S1 O5 . 1.4310(3) ?
S1 O4 . 1.4326(3) ?
S1 C21 . 1.7502(3) ?
C21 C22 . 1.3944(5) ?
C21 C26 . 1.3988(5) ?
C22 C23 . 1.3923(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.4004(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.4030(5) ?
C24 C27 . 1.5042(5) ?
C25 C26 . 1.3906(5) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
O81 C81 . 1.4241(7) ?
O81 C82 . 1.4279(7) ?
C81 C82 2 1.5137(9) ?
C81 H81A . 0.9900 ?
C81 H81B . 0.9900 ?
C82 H82A . 0.9900 ?
C82 H82B . 0.9900 ?
O91 C92 . 1.4249(8) ?
O91 C91 . 1.4301(8) ?
C91 C92 2_565 1.5091(8) ?
C91 H91A . 0.9900 ?
C91 H91B . 0.9900 ?
C92 H92A . 0.9900 ?
C92 H92B . 0.9900 ?
O91' C92' . 1.364(11) ?
O91' C91' . 1.441(11) ?
C91' C92' 2_565 1.404(15) ?
C91' H91C . 0.9900 ?
C91' H91D . 0.9900 ?
C92' H92C . 0.9900 ?
C92' H92D . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 O1 2_665 0.95 2.45 3.1317(4) 128.5 yes
C4 H4 O2 2_665 0.95 2.55 3.4625(4) 162.2 yes
N3 H031 O4 . 0.874(9) 2.283(10) 2.8015(5) 118.0(8) yes
N3 H031 O81 . 0.874(9) 2.429(9) 3.1875(5) 145.4(9) yes
N3 H032 O1 2_665 0.875(9) 2.297(9) 3.0867(4) 150.2(8) yes
C17 H17B O91 2_576 0.98 2.49 3.4174(6) 158.5 yes
C12 H12 O4 1_565 0.95 2.54 3.4351(4) 156.9 yes
C25 H25 O5 1_655 0.95 2.59 3.4122(4) 145.0 yes
C27 H27A O3 1_645 0.98 2.46 3.3348(5) 148.5 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 O2 . . . . -3.58(5) ?
C11 C1 C2 O2 . . . . 178.02(3) y
C1 C2 O2 C3 . . . . -166.35(3) y
C5 N1 N2 C3 . . . . 3.25(4) ?
S1 N1 N2 C3 . . . . 154.29(2) ?
N1 N2 C3 O2 . . . . 175.41(3) ?
N1 N2 C3 C4 . . . . -1.98(4) ?
C2 O2 C3 N2 . . . . -2.54(5) ?
C2 O2 C3 C4 . . . . 174.67(3) y
N2 C3 C4 C5 . . . . 0.01(4) ?
O2 C3 C4 C5 . . . . -177.41(3) y
C3 C4 C5 N3 . . . . -178.08(4) ?
C3 C4 C5 N1 . . . . 2.01(4) ?
N2 N1 C5 N3 . . . . 176.69(3) ?
S1 N1 C5 N3 . . . . 29.78(5) ?
N2 N1 C5 C4 . . . . -3.38(4) ?
S1 N1 C5 C4 . . . . -150.30(3) ?
O1 C1 C11 C16 . . . . 174.25(4) ?
C2 C1 C11 C16 . . . . -7.36(5) ?
O1 C1 C11 C12 . . . . -7.40(6) ?
C2 C1 C11 C12 . . . . 170.98(3) y
C16 C11 C12 C13 . . . . 0.82(5) ?
C1 C11 C12 C13 . . . . -177.59(3) y
C11 C12 C13 C14 . . . . 1.22(5) ?
C12 C13 C14 O3 . . . . 176.66(3) ?
C12 C13 C14 C15 . . . . -2.59(6) ?
O3 C14 C15 C16 . . . . -177.31(4) ?
C13 C14 C15 C16 . . . . 1.88(6) ?
C14 C15 C16 C11 . . . . 0.19(6) ?
C12 C11 C16 C15 . . . . -1.54(6) ?
C1 C11 C16 C15 . . . . 176.81(4) ?
C15 C14 O3 C17 . . . . 2.39(6) ?
C13 C14 O3 C17 . . . . -176.83(4) ?
C5 N1 S1 O5 . . . . -165.61(3) ?
N2 N1 S1 O5 . . . . 48.49(3) ?
C5 N1 S1 O4 . . . . -36.94(4) ?
N2 N1 S1 O4 . . . . 177.16(3) ?
C5 N1 S1 C21 . . . . 78.45(3) ?
N2 N1 S1 C21 . . . . -67.45(3) ?
O5 S1 C21 C22 . . . . -12.84(3) ?
O4 S1 C21 C22 . . . . -145.89(3) ?
N1 S1 C21 C22 . . . . 101.19(3) y
O5 S1 C21 C26 . . . . 165.95(3) ?
O4 S1 C21 C26 . . . . 32.90(3) ?
N1 S1 C21 C26 . . . . -80.02(3) ?
C26 C21 C22 C23 . . . . -0.89(5) ?
S1 C21 C22 C23 . . . . 177.87(3) ?
C21 C22 C23 C24 . . . . -0.25(5) ?
C22 C23 C24 C25 . . . . 1.37(5) ?
C22 C23 C24 C27 . . . . -177.93(3) ?
C23 C24 C25 C26 . . . . -1.40(5) ?
C27 C24 C25 C26 . . . . 177.90(3) ?
C24 C25 C26 C21 . . . . 0.32(5) ?
C22 C21 C26 C25 . . . . 0.85(5) ?
S1 C21 C26 C25 . . . . -177.92(3) ?
C82 O81 C81 C82 . . . 2 -57.05(7) ?
C81 O81 C82 C81 . . . 2 57.18(7) ?
C92 O91 C91 C92 . . . 2_565 57.63(6) ?
C91 O91 C92 C91 . . . 2_565 -57.25(6) ?
C92' O91' C91' C92' . . . 2_565 52.2(12) ?
C91' O91' C92' C91' . . . 2_565 -53.9(12) ?
