#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/77/2227700.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_2227700
loop_
_publ_author_name
'Gul, Salman'
'Siddiqui, Hamid Latif'
'Ahmad, Matloob'
'Nisar, Muhammad'
'Parvez, Masood'
_publ_section_title
;
 4-Hydroxy-3-(3-methoxybenzoyl)-2-[(3-methoxybenzoyl)methyl]-2H-1,2-benzothiazine
 1,1-dioxide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2314
_journal_page_last               o2315
_journal_paper_doi               10.1107/S1600536810031673
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H21 N O7 S'
_chemical_formula_moiety         'C25 H21 N O7 S'
_chemical_formula_sum            'C25 H21 N O7 S'
_chemical_formula_weight         479.49
_chemical_name_systematic
;
4-Hydroxy-3-(3-methoxybenzoyl)-2-[(3-methoxybenzoyl)methyl]-2H-1,2-
benzothiazine 1,1-dioxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.5965(11)
_cell_angle_beta                 105.8041(14)
_cell_angle_gamma                97.6128(13)
_cell_formula_units_Z            2
_cell_length_a                   10.3169(2)
_cell_length_b                   10.6923(3)
_cell_length_c                   11.6867(3)
_cell_measurement_reflns_used    4699
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1071.22(5)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' ω and φ '
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9164
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+0.7607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.091
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                4419
_reflns_number_total             4860
_reflns_threshold_expression     '(I) > 2.0 σ(I)'
_cod_data_source_file            jh2194.cif
_cod_data_source_block           I
_cod_database_code               2227700
_cod_database_fobs_code          2227700
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.29020(4) 0.27269(4) 0.29750(3) 0.01827(10) Uani d . 1 . .
O O1 0.23063(12) 0.17819(13) 0.33899(11) 0.0256(2) Uani d . 1 . .
O O2 0.33929(12) 0.42553(12) 0.39028(11) 0.0259(2) Uani d . 1 . .
O O3 0.23349(13) -0.08669(12) -0.08736(11) 0.0273(3) Uani d . 1 . .
H H3O 0.2898 -0.1328 -0.0726 0.041 Uiso calc R 1 . .
O O4 0.42851(13) -0.14158(13) 0.03455(12) 0.0320(3) Uani d . 1 . .
O O5 0.70078(13) 0.17729(14) 0.64535(12) 0.0310(3) Uani d . 1 . .
O O6 0.42789(11) 0.38168(13) 0.12184(12) 0.0281(3) Uani d . 1 . .
O O7 1.04913(12) 0.66025(14) 0.44194(12) 0.0313(3) Uani d . 1 . .
N N1 0.41973(12) 0.22081(13) 0.25537(12) 0.0175(2) Uani d . 1 . .
C C1 0.16599(15) 0.23577(16) 0.14140(15) 0.0195(3) Uani d . 1 . .
C C2 0.07019(16) 0.31470(18) 0.14134(17) 0.0251(3) Uani d . 1 . .
H H2 0.0773 0.3954 0.2236 0.030 Uiso calc R 1 . .
C C3 -0.03709(17) 0.27353(19) 0.01822(18) 0.0277(3) Uani d . 1 . .
H H3 -0.1043 0.3261 0.0163 0.033 Uiso calc R 1 . .
C C4 -0.04588(16) 0.15639(18) -0.10117(16) 0.0260(3) Uani d . 1 . .
H H4 -0.1208 0.1274 -0.1842 0.031 Uiso calc R 1 . .
C C5 0.05357(16) 0.08082(17) -0.10094(15) 0.0231(3) Uani d . 1 . .
H H5 0.0480 0.0024 -0.1840 0.028 Uiso calc R 1 . .
C C6 0.16194(15) 0.11974(16) 0.02119(15) 0.0193(3) Uani d . 1 . .
C C8 0.38133(15) 0.07832(15) 0.14093(14) 0.0185(3) Uani d . 1 . .
C C7 0.26316(15) 0.03505(16) 0.02289(15) 0.0198(3) Uani d . 1 . .
C C9 0.45739(16) -0.02239(16) 0.14564(15) 0.0219(3) Uani d . 1 . .
C C10 0.56820(16) -0.00465(16) 0.26834(16) 0.0218(3) Uani d . 1 . .
C C11 0.65958(18) -0.09010(18) 0.24566(18) 0.0278(3) Uani d . 1 . .
H H11 0.6521 -0.1530 0.1552 0.033 Uiso calc R 1 . .
C C12 0.76153(19) -0.0826(2) 0.35613(19) 0.0337(4) Uani d . 1 . .
H H12 0.8241 -0.1403 0.3408 0.040 Uiso calc R 1 . .
C C13 0.77297(18) 0.0075(2) 0.48786(18) 0.0311(4) Uani d . 1 . .
H H13 0.8431 0.0116 0.5626 0.037 Uiso calc R 1 . .
C C14 0.68140(17) 0.09261(17) 0.51133(16) 0.0245(3) Uani d . 1 . .
C C15 0.57875(16) 0.08652(16) 0.40222(16) 0.0223(3) Uani d . 1 . .
H H15 0.5159 0.1438 0.4180 0.027 Uiso calc R 1 . .
C C16 0.6187(2) 0.2765(2) 0.67580(18) 0.0354(4) Uani d . 1 . .
H H16A 0.6443 0.3321 0.7749 0.043 Uiso calc R 1 . .
H H16B 0.5186 0.2226 0.6324 0.043 Uiso calc R 1 . .
H H16C 0.6370 0.3429 0.6410 0.043 Uiso calc R 1 . .
C C17 0.54988(15) 0.32707(16) 0.29135(15) 0.0194(3) Uani d . 1 . .
H H17A 0.6254 0.2789 0.2869 0.023 Uiso calc R 1 . .
H H17B 0.5774 0.4045 0.3870 0.023 Uiso calc R 1 . .
C C18 0.54062(15) 0.39652(16) 0.20087(15) 0.0194(3) Uani d . 1 . .
C C19 0.67638(15) 0.48054(16) 0.21338(15) 0.0199(3) Uani d . 1 . .
C C20 0.79776(16) 0.53606(16) 0.33060(15) 0.0216(3) Uani d . 1 . .
H H20 0.7942 0.5258 0.4066 0.026 Uiso calc R 1 . .
C C21 0.92400(15) 0.60661(16) 0.33434(16) 0.0222(3) Uani d . 1 . .
C C22 0.92881(17) 0.62253(17) 0.22334(17) 0.0250(3) Uani d . 1 . .
H H22 1.0154 0.6691 0.2257 0.030 Uiso calc R 1 . .
C C23 0.80723(17) 0.57047(18) 0.10920(17) 0.0263(3) Uani d . 1 . .
H H23 0.8104 0.5839 0.0347 0.032 Uiso calc R 1 . .
C C24 0.68086(16) 0.49892(17) 0.10313(16) 0.0233(3) Uani d . 1 . .
H H24 0.5980 0.4627 0.0245 0.028 Uiso calc R 1 . .
C C25 1.04318(18) 0.7108(2) 0.57431(17) 0.0323(4) Uani d . 1 . .
H H25A 1.1368 0.7708 0.6436 0.039 Uiso calc R 1 . .
H H25B 1.0120 0.6279 0.5859 0.039 Uiso calc R 1 . .
H H25C 0.9767 0.7687 0.5845 0.039 Uiso calc R 1 . .
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
O2 S1 O1 . . 118.83(7) ?
O2 S1 N1 . . 108.34(7) ?
O1 S1 N1 . . 108.04(7) ?
O2 S1 C1 . . 110.07(7) ?
O1 S1 C1 . . 107.34(7) ?
N1 S1 C1 . . 103.07(7) ?
C7 O3 H3O . . 109.5 ?
C14 O5 C16 . . 117.64(13) ?
C21 O7 C25 . . 117.12(13) ?
C8 N1 C17 . . 119.25(11) ?
C8 N1 S1 . . 115.44(9) ?
C17 N1 S1 . . 120.85(10) ?
C2 C1 C6 . . 122.10(14) ?
C2 C1 S1 . . 119.57(12) ?
C6 C1 S1 . . 118.19(11) ?
C1 C2 C3 . . 118.73(15) ?
C1 C2 H2 . . 120.6 ?
C3 C2 H2 . . 120.6 ?
C4 C3 C2 . . 120.18(15) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C3 C4 C5 . . 120.69(14) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.20(15) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C5 C6 C1 . . 118.03(14) ?
C5 C6 C7 . . 120.31(14) ?
C1 C6 C7 . . 121.57(13) ?
C7 C8 C9 . . 119.14(13) ?
C7 C8 N1 . . 119.46(13) ?
C9 C8 N1 . . 121.37(13) ?
O3 C7 C8 . . 121.27(14) ?
O3 C7 C6 . . 116.54(13) ?
C8 C7 C6 . . 122.05(13) ?
O4 C9 C8 . . 118.14(14) ?
O4 C9 C10 . . 115.58(14) ?
C8 C9 C10 . . 126.27(14) ?
C11 C10 C15 . . 119.87(14) ?
C11 C10 C9 . . 116.94(14) ?
C15 C10 C9 . . 123.09(14) ?
C12 C11 C10 . . 119.58(16) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
C13 C12 C11 . . 120.78(16) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C14 . . 119.97(16) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
O5 C14 C15 . . 124.51(15) ?
O5 C14 C13 . . 115.40(14) ?
C15 C14 C13 . . 120.08(15) ?
C14 C15 C10 . . 119.71(14) ?
C14 C15 H15 . . 120.1 ?
C10 C15 H15 . . 120.1 ?
O5 C16 H16A . . 109.5 ?
O5 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O5 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N1 C17 C18 . . 114.76(12) ?
N1 C17 H17A . . 108.6 ?
C18 C17 H17A . . 108.6 ?
N1 C17 H17B . . 108.6 ?
C18 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.6 ?
O6 C18 C19 . . 122.43(14) ?
O6 C18 C17 . . 120.85(13) ?
C19 C18 C17 . . 116.71(12) ?
C24 C19 C20 . . 120.41(14) ?
C24 C19 C18 . . 118.28(13) ?
C20 C19 C18 . . 121.27(13) ?
C21 C20 C19 . . 119.16(14) ?
C21 C20 H20 . . 120.4 ?
C19 C20 H20 . . 120.4 ?
O7 C21 C22 . . 115.97(14) ?
O7 C21 C20 . . 123.67(14) ?
C22 C21 C20 . . 120.34(14) ?
C23 C22 C21 . . 120.02(14) ?
C23 C22 H22 . . 120.0 ?
C21 C22 H22 . . 120.0 ?
C22 C23 C24 . . 120.47(15) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
C23 C24 C19 . . 119.57(14) ?
C23 C24 H24 . . 120.2 ?
C19 C24 H24 . . 120.2 ?
O7 C25 H25A . . 109.5 ?
O7 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
O7 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
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
S1 O2 . 1.4329(11) ?
S1 O1 . 1.4334(11) ?
S1 N1 . 1.6294(12) ?
S1 C1 . 1.7597(15) ?
O3 C7 . 1.2956(18) ?
O3 H3O . 0.8400 ?
O4 C9 . 1.2875(19) ?
O5 C14 . 1.367(2) ?
O5 C16 . 1.430(2) ?
O6 C18 . 1.2126(18) ?
O7 C21 . 1.3686(18) ?
O7 C25 . 1.424(2) ?
N1 C8 . 1.4344(18) ?
N1 C17 . 1.4651(17) ?
C1 C2 . 1.382(2) ?
C1 C6 . 1.401(2) ?
C2 C3 . 1.395(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.384(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.388(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.398(2) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.472(2) ?
C8 C7 . 1.409(2) ?
C8 C9 . 1.425(2) ?
C9 C10 . 1.488(2) ?
C10 C11 . 1.396(2) ?
C10 C15 . 1.404(2) ?
C11 C12 . 1.389(2) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.379(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.396(2) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.388(2) ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.523(2) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.494(2) ?
C19 C24 . 1.396(2) ?
C19 C20 . 1.401(2) ?
C20 C21 . 1.396(2) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.392(2) ?
C22 C23 . 1.387(2) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.389(2) ?
C23 H23 . 0.9500 ?
C24 H24 . 0.9500 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
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
C25 H25C O1 2_666 0.98 2.57 3.438(2) 147 y
C17 H17B O2 2_666 0.99 2.26 3.244(2) 174 y
C17 H17B O2 . 0.99 2.51 2.844(2) 100 n
C15 H15 N1 . 0.95 2.41 2.986(2) 119 y
O3 H3O O4 . 0.84 1.67 2.428(2) 149 y
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
O2 S1 N1 C8 . . . . -166.79(10) ?
O1 S1 N1 C8 . . . . 63.25(12) ?
C1 S1 N1 C8 . . . . -50.17(12) ?
O2 S1 N1 C17 . . . . -10.66(13) ?
O1 S1 N1 C17 . . . . -140.62(11) ?
C1 S1 N1 C17 . . . . 105.97(11) ?
O2 S1 C1 C2 . . . . -38.43(14) ?
O1 S1 C1 C2 . . . . 92.25(13) ?
N1 S1 C1 C2 . . . . -153.82(12) ?
O2 S1 C1 C6 . . . . 145.82(11) ?
O1 S1 C1 C6 . . . . -83.50(12) ?
N1 S1 C1 C6 . . . . 30.43(13) ?
C6 C1 C2 C3 . . . . 2.6(2) ?
S1 C1 C2 C3 . . . . -172.99(12) ?
C1 C2 C3 C4 . . . . -0.5(2) ?
C2 C3 C4 C5 . . . . -1.7(2) ?
C3 C4 C5 C6 . . . . 1.9(2) ?
C4 C5 C6 C1 . . . . 0.2(2) ?
C4 C5 C6 C7 . . . . 176.77(13) ?
C2 C1 C6 C5 . . . . -2.4(2) ?
S1 C1 C6 C5 . . . . 173.19(11) ?
C2 C1 C6 C7 . . . . -178.99(14) ?
S1 C1 C6 C7 . . . . -3.36(19) ?
C17 N1 C8 C7 . . . . -111.52(15) ?
S1 N1 C8 C7 . . . . 45.01(16) ?
C17 N1 C8 C9 . . . . 70.61(18) ?
S1 N1 C8 C9 . . . . -132.85(12) ?
C9 C8 C7 O3 . . . . -9.2(2) ?
N1 C8 C7 O3 . . . . 172.85(13) ?
C9 C8 C7 C6 . . . . 166.26(13) ?
N1 C8 C7 C6 . . . . -11.6(2) ?
C5 C6 C7 O3 . . . . -10.3(2) ?
C1 C6 C7 O3 . . . . 166.13(13) ?
C5 C6 C7 C8 . . . . 173.95(13) ?
C1 C6 C7 C8 . . . . -9.6(2) ?
C7 C8 C9 O4 . . . . 10.4(2) ?
N1 C8 C9 O4 . . . . -171.74(13) ?
C7 C8 C9 C10 . . . . -169.00(14) ?
N1 C8 C9 C10 . . . . 8.9(2) ?
O4 C9 C10 C11 . . . . 20.3(2) ?
C8 C9 C10 C11 . . . . -160.34(15) ?
O4 C9 C10 C15 . . . . -156.17(15) ?
C8 C9 C10 C15 . . . . 23.2(2) ?
C15 C10 C11 C12 . . . . -0.9(2) ?
C9 C10 C11 C12 . . . . -177.40(15) ?
C10 C11 C12 C13 . . . . 0.4(3) ?
C11 C12 C13 C14 . . . . 0.0(3) ?
C16 O5 C14 C15 . . . . -6.3(2) ?
C16 O5 C14 C13 . . . . 174.28(15) ?
C12 C13 C14 O5 . . . . 179.53(16) ?
C12 C13 C14 C15 . . . . 0.1(3) ?
O5 C14 C15 C10 . . . . -179.92(14) ?
C13 C14 C15 C10 . . . . -0.5(2) ?
C11 C10 C15 C14 . . . . 0.9(2) ?
C9 C10 C15 C14 . . . . 177.24(14) ?
C8 N1 C17 C18 . . . . 77.60(17) ?
S1 N1 C17 C18 . . . . -77.64(15) ?
N1 C17 C18 O6 . . . . 11.8(2) ?
N1 C17 C18 C19 . . . . -167.24(12) ?
O6 C18 C19 C24 . . . . -22.8(2) ?
C17 C18 C19 C24 . . . . 156.26(14) ?
O6 C18 C19 C20 . . . . 159.16(15) ?
C17 C18 C19 C20 . . . . -21.8(2) ?
C24 C19 C20 C21 . . . . -1.7(2) ?
C18 C19 C20 C21 . . . . 176.33(14) ?
C25 O7 C21 C22 . . . . 150.29(15) ?
C25 O7 C21 C20 . . . . -31.4(2) ?
C19 C20 C21 O7 . . . . -177.72(14) ?
C19 C20 C21 C22 . . . . 0.5(2) ?
O7 C21 C22 C23 . . . . 179.53(15) ?
C20 C21 C22 C23 . . . . 1.2(2) ?
C21 C22 C23 C24 . . . . -1.7(2) ?
C22 C23 C24 C19 . . . . 0.5(2) ?
C20 C19 C24 C23 . . . . 1.2(2) ?
C18 C19 C24 C23 . . . . -176.90(14) ?
loop_
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1 ChemSpider 30656267
