#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/12/7151271.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_7151271
loop_
_publ_author_name
'Rastogi, Namrata'
'Mohan, Renu'
'Panda, Dulal'
'Mobin, Shaikh M.'
'Namboothiri, Irishi N. N.'
_publ_section_title
;
 Synthesis and anticancer activity studies of alpha-aminoalkylated
 conjugated nitroalkenes.
;
_journal_issue                   17
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3211
_journal_page_last               3214
_journal_paper_doi               10.1039/b607537a
_journal_volume                  4
_journal_year                    2006
_chemical_formula_sum            'C20 H18 N2 O5 S'
_chemical_formula_weight         398.42
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.519(6)
_cell_angle_beta                 92.166(6)
_cell_angle_gamma                96.945(8)
_cell_formula_units_Z            4
_cell_length_a                   8.8738(8)
_cell_length_b                   12.5069(13)
_cell_length_c                   17.5191(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.2900
_cell_measurement_theta_min      5.1900
_cell_volume                     1915.0(3)
_computing_cell_refinement       'Argus (Nonius, MACH3 software)'
_computing_data_collection       'Argus (Nonius, MACH3 software)'
_computing_data_reduction        'Maxus (Nonius software)'
_computing_molecular_graphics    Ortep
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1640
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7049
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0556P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                3187
_reflns_number_total             6708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607537a.txt
_cod_data_source_block           iin17a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7151271
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.20323(14) 0.39948(10) 0.49515(7) 0.0442(3) Uani 1 1 d . . .
O1 O 0.2967(4) 0.3327(2) 0.53131(17) 0.0541(9) Uani 1 1 d . . .
O2 O 0.1618(4) 0.4949(2) 0.53853(17) 0.0532(9) Uani 1 1 d . . .
O3 O -0.2003(4) 0.2975(3) 0.3569(2) 0.0601(10) Uani 1 1 d . . .
O4 O -0.1396(4) 0.2774(3) 0.2386(2) 0.0817(12) Uani 1 1 d . . .
O5 O 0.3249(4) 0.1423(3) 0.35059(17) 0.0514(9) Uani 1 1 d . . .
N1 N 0.0425(4) 0.3270(3) 0.46634(19) 0.0410(9) Uani 1 1 d . . .
H1 H -0.0415 0.3499 0.4793 0.049 Uiso 1 1 calc R . .
N2 N -0.1129(5) 0.2713(3) 0.3075(3) 0.0506(11) Uani 1 1 d . . .
C1 C 0.2896(5) 0.4359(3) 0.4116(2) 0.0395(11) Uani 1 1 d . . .
C2 C 0.4227(6) 0.3980(4) 0.3897(3) 0.0500(13) Uani 1 1 d . . .
H2 H 0.4755 0.3605 0.4226 0.060 Uiso 1 1 calc R . .
C3 C 0.4773(6) 0.4155(4) 0.3198(3) 0.0583(15) Uani 1 1 d . . .
H3 H 0.5689 0.3915 0.3062 0.070 Uiso 1 1 calc R . .
C4 C 0.3992(6) 0.4681(4) 0.2688(3) 0.0563(14) Uani 1 1 d . . .
C5 C 0.2698(6) 0.5097(4) 0.2928(3) 0.0643(16) Uani 1 1 d . . .
H5 H 0.2191 0.5498 0.2609 0.077 Uiso 1 1 calc R . .
C6 C 0.2148(6) 0.4929(4) 0.3632(3) 0.0575(14) Uani 1 1 d . . .
H6 H 0.1262 0.5204 0.3782 0.069 Uiso 1 1 calc R . .
C7 C -0.1774(6) 0.1541(5) 0.4986(3) 0.0723(17) Uani 1 1 d . . .
H7 H -0.1756 0.2233 0.5247 0.087 Uiso 1 1 calc R . .
C8 C -0.2805(7) 0.0697(6) 0.5172(3) 0.087(2) Uani 1 1 d . . .
H8 H -0.3483 0.0830 0.5553 0.104 Uiso 1 1 calc R . .
C9 C -0.2834(7) -0.0333(5) 0.4800(3) 0.0735(18) Uani 1 1 d . . .
H9 H -0.3515 -0.0901 0.4930 0.088 Uiso 1 1 calc R . .
C10 C -0.1875(8) -0.0502(5) 0.4251(4) 0.086(2) Uani 1 1 d . . .
H10 H -0.1901 -0.1193 0.3987 0.104 Uiso 1 1 calc R . .
C11 C -0.0838(7) 0.0327(4) 0.4063(3) 0.0751(18) Uani 1 1 d . . .
H11 H -0.0160 0.0180 0.3685 0.090 Uiso 1 1 calc R . .
C12 C -0.0787(5) 0.1360(4) 0.4422(3) 0.0399(11) Uani 1 1 d . . .
C13 C 0.0400(6) 0.2219(4) 0.4181(2) 0.0378(12) Uani 1 1 d . . .
C14 C 0.0267(5) 0.2312(3) 0.3333(3) 0.0395(11) Uani 1 1 d . . .
C15 C 0.1222(5) 0.2047(3) 0.2784(3) 0.0428(12) Uani 1 1 d . . .
H15 H 0.0885 0.2142 0.2290 0.051 Uiso 1 1 calc R . .
C16 C 0.2644(5) 0.1653(3) 0.2824(3) 0.0418(12) Uani 1 1 d . . .
C17 C 0.3614(6) 0.1483(4) 0.2266(3) 0.0584(14) Uani 1 1 d . . .
H17 H 0.3462 0.1572 0.1750 0.070 Uiso 1 1 calc R . .
C18 C 0.4900(7) 0.1147(4) 0.2610(3) 0.0681(16) Uani 1 1 d . . .
H18 H 0.5770 0.0977 0.2368 0.082 Uiso 1 1 calc R . .
C19 C 0.4629(6) 0.1119(4) 0.3350(3) 0.0617(15) Uani 1 1 d . . .
H19 H 0.5299 0.0917 0.3712 0.074 Uiso 1 1 calc R . .
S2 S 0.10029(13) 0.02999(9) 0.88518(7) 0.0371(3) Uani 1 1 d . . .
O6 O 0.0379(3) -0.0645(2) 0.91835(16) 0.0462(8) Uani 1 1 d . . .
O7 O 0.2129(3) 0.0220(2) 0.82946(17) 0.0463(8) Uani 1 1 d . . .
O8 O 0.1679(3) 0.2694(2) 1.08733(16) 0.0453(8) Uani 1 1 d . . .
O9 O 0.0824(4) 0.4176(3) 1.06623(18) 0.0652(11) Uani 1 1 d . . .
O10 O 0.2255(3) 0.3142(2) 0.79395(17) 0.0456(8) Uani 1 1 d . . .
N3 N 0.1732(4) 0.1143(2) 0.95720(18) 0.0339(9) Uani 1 1 d . . .
H3A H 0.1606 0.0983 1.0032 0.041 Uiso 1 1 calc R . .
N4 N 0.1372(4) 0.3345(3) 1.0435(2) 0.0385(9) Uani 1 1 d . . .
C20 C -0.0503(5) 0.0850(3) 0.8434(2) 0.0368(11) Uani 1 1 d . . .
C21 C -0.0452(6) 0.1148(4) 0.7707(3) 0.0505(13) Uani 1 1 d . . .
H21 H 0.0413 0.1083 0.7430 0.061 Uiso 1 1 calc R . .
C22 C -0.1688(6) 0.1547(4) 0.7381(3) 0.0592(15) Uani 1 1 d . . .
H22 H -0.1633 0.1759 0.6890 0.071 Uiso 1 1 calc R . .
C23 C -0.2988(6) 0.1633(4) 0.7770(3) 0.0582(14) Uani 1 1 d . . .
C24 C -0.3011(6) 0.1348(4) 0.8507(3) 0.0657(16) Uani 1 1 d . . .
H24 H -0.3877 0.1412 0.8784 0.079 Uiso 1 1 calc R . .
C25 C -0.1786(6) 0.0970(4) 0.8844(3) 0.0548(14) Uani 1 1 d . . .
H25 H -0.1820 0.0796 0.9346 0.066 Uiso 1 1 calc R . .
C26 C 0.5090(5) 0.3316(4) 0.9808(3) 0.0498(13) Uani 1 1 d . . .
H26 H 0.4736 0.3845 0.9541 0.060 Uiso 1 1 calc R . .
C27 C 0.6541(6) 0.3488(5) 1.0148(3) 0.0701(17) Uani 1 1 d . . .
H27 H 0.7168 0.4122 1.0090 0.084 Uiso 1 1 calc R . .
C28 C 0.7072(6) 0.2747(6) 1.0568(3) 0.0707(17) Uani 1 1 d . . .
H28 H 0.8035 0.2883 1.0813 0.085 Uiso 1 1 calc R . .
C29 C 0.6159(6) 0.1798(5) 1.0621(3) 0.0600(15) Uani 1 1 d . . .
H29 H 0.6515 0.1281 1.0899 0.072 Uiso 1 1 calc R . .
C30 C 0.4724(5) 0.1596(4) 1.0270(3) 0.0463(12) Uani 1 1 d . . .
H30 H 0.4126 0.0941 1.0307 0.056 Uiso 1 1 calc R . .
C31 C 0.4163(5) 0.2364(3) 0.9862(2) 0.0313(10) Uani 1 1 d . . .
C32 C 0.2606(5) 0.2177(3) 0.9455(2) 0.0307(11) Uani 1 1 d . . .
C33 C 0.1707(4) 0.3121(3) 0.9629(2) 0.0308(10) Uani 1 1 d . . .
C34 C 0.1238(5) 0.3790(3) 0.9157(2) 0.0359(11) Uani 1 1 d . . .
H34 H 0.0667 0.4303 0.9386 0.043 Uiso 1 1 calc R . .
C35 C 0.1455(5) 0.3856(3) 0.8367(3) 0.0373(11) Uani 1 1 d . . .
C36 C 0.1029(5) 0.4584(4) 0.7910(3) 0.0522(13) Uani 1 1 d . . .
H36 H 0.0484 0.5156 0.8057 0.063 Uiso 1 1 calc R . .
C37 C 0.1560(6) 0.4318(4) 0.7177(3) 0.0572(14) Uani 1 1 d . . .
H37 H 0.1434 0.4677 0.6746 0.069 Uiso 1 1 calc R . .
C38 C 0.2280(6) 0.3450(4) 0.7220(3) 0.0514(13) Uani 1 1 d . . .
H38 H 0.2740 0.3100 0.6811 0.062 Uiso 1 1 calc R . .
C39 C 0.4516(6) 0.4789(5) 0.1888(3) 0.088(2) Uani 1 1 d . . .
H39A H 0.3814 0.5154 0.1614 0.106 Uiso 1 1 calc R . .
H39B H 0.4563 0.4082 0.1620 0.106 Uiso 1 1 calc R . .
H39C H 0.5507 0.5202 0.1920 0.106 Uiso 1 1 calc R . .
C40 C -0.4343(7) 0.2000(5) 0.7395(4) 0.094(2) Uani 1 1 d . . .
H40A H -0.4024 0.2425 0.6993 0.113 Uiso 1 1 calc R . .
H40B H -0.4844 0.2432 0.7771 0.113 Uiso 1 1 calc R . .
H40C H -0.5034 0.1379 0.7180 0.113 Uiso 1 1 calc R . .
H32 H 0.274(3) 0.211(2) 0.8924(18) 0.010(9) Uiso 1 1 d . . .
H13 H 0.140(4) 0.205(3) 0.4247(18) 0.018(10) Uiso 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
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 119.42(19) . . ?
O1 S1 N1 108.40(19) . . ?
O2 S1 N1 104.81(19) . . ?
O1 S1 C1 108.2(2) . . ?
O2 S1 C1 109.1(2) . . ?
N1 S1 C1 106.14(19) . . ?
C19 O5 C16 105.7(4) . . ?
C13 N1 S1 120.4(3) . . ?
C13 N1 H1 119.8 . . ?
S1 N1 H1 119.8 . . ?
O3 N2 O4 122.2(4) . . ?
O3 N2 C14 117.4(4) . . ?
O4 N2 C14 120.4(4) . . ?
C6 C1 C2 119.3(4) . . ?
C6 C1 S1 119.3(4) . . ?
C2 C1 S1 121.0(4) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.9(5) . . ?
C5 C4 C39 120.5(5) . . ?
C3 C4 C39 121.6(5) . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C1 C6 C5 120.4(5) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 120.3(5) . . ?
C12 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 118.7(6) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C7 C12 C11 117.7(5) . . ?
C7 C12 C13 124.6(4) . . ?
C11 C12 C13 117.6(4) . . ?
N1 C13 C14 113.1(4) . . ?
N1 C13 C12 111.8(4) . . ?
C14 C13 C12 112.4(4) . . ?
N1 C13 H13 104(2) . . ?
C14 C13 H13 102(2) . . ?
C12 C13 H13 113(2) . . ?
C15 C14 N2 116.4(4) . . ?
C15 C14 C13 129.0(4) . . ?
N2 C14 C13 114.6(4) . . ?
C14 C15 C16 131.6(4) . . ?
C14 C15 H15 114.2 . . ?
C16 C15 H15 114.2 . . ?
C17 C16 O5 109.9(4) . . ?
C17 C16 C15 129.3(5) . . ?
O5 C16 C15 120.8(4) . . ?
C16 C17 C18 106.9(5) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
C19 C18 C17 106.4(5) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 H18 126.8 . . ?
C18 C19 O5 111.1(5) . . ?
C18 C19 H19 124.5 . . ?
O5 C19 H19 124.5 . . ?
O7 S2 O6 120.26(18) . . ?
O7 S2 N3 107.81(18) . . ?
O6 S2 N3 104.91(17) . . ?
O7 S2 C20 107.3(2) . . ?
O6 S2 C20 107.9(2) . . ?
N3 S2 C20 108.12(18) . . ?
C38 O10 C35 106.2(3) . . ?
C32 N3 S2 121.0(3) . . ?
C32 N3 H3A 119.5 . . ?
S2 N3 H3A 119.5 . . ?
O8 N4 O9 121.9(4) . . ?
O8 N4 C33 117.9(4) . . ?
O9 N4 C33 120.2(4) . . ?
C21 C20 C25 119.3(4) . . ?
C21 C20 S2 121.6(4) . . ?
C25 C20 S2 119.1(4) . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 117.9(5) . . ?
C22 C23 C40 120.6(5) . . ?
C24 C23 C40 121.4(5) . . ?
C25 C24 C23 121.6(5) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C31 C26 C27 120.3(5) . . ?
C31 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 121.2(5) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 118.7(5) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 121.1(5) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 120.3(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 118.3(4) . . ?
C26 C31 C32 119.2(4) . . ?
C30 C31 C32 122.5(4) . . ?
N3 C32 C31 113.5(3) . . ?
N3 C32 C33 111.9(3) . . ?
C31 C32 C33 112.7(3) . . ?
N3 C32 H32 103.8(19) . . ?
C31 C32 H32 107.6(19) . . ?
C33 C32 H32 106.7(19) . . ?
C34 C33 N4 116.3(4) . . ?
C34 C33 C32 129.1(4) . . ?
N4 C33 C32 114.5(4) . . ?
C33 C34 C35 131.2(4) . . ?
C33 C34 H34 114.4 . . ?
C35 C34 H34 114.4 . . ?
C36 C35 O10 108.6(4) . . ?
C36 C35 C34 129.8(4) . . ?
O10 C35 C34 121.6(4) . . ?
C35 C36 C37 107.7(4) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 H36 126.1 . . ?
C38 C37 C36 106.3(4) . . ?
C38 C37 H37 126.8 . . ?
C36 C37 H37 126.8 . . ?
C37 C38 O10 111.2(4) . . ?
C37 C38 H38 124.4 . . ?
O10 C38 H38 124.4 . . ?
C4 C39 H39A 109.5 . . ?
C4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C40 H40A 109.5 . . ?
C23 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C23 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 1.426(3) . ?
S1 O2 1.434(3) . ?
S1 N1 1.625(4) . ?
S1 C1 1.757(4) . ?
O3 N2 1.226(5) . ?
O4 N2 1.234(5) . ?
O5 C19 1.354(5) . ?
O5 C16 1.366(5) . ?
N1 C13 1.477(5) . ?
N1 H1 0.8600 . ?
N2 C14 1.466(6) . ?
C1 C6 1.370(6) . ?
C1 C2 1.377(6) . ?
C2 C3 1.365(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(7) . ?
C4 C39 1.509(6) . ?
C5 C6 1.373(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.362(6) . ?
C7 C8 1.388(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.324(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.518(6) . ?
C13 C14 1.505(6) . ?
C13 H13 0.94(3) . ?
C14 C15 1.344(6) . ?
C15 C16 1.412(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.342(6) . ?
C17 C18 1.401(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.332(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
S2 O7 1.428(3) . ?
S2 O6 1.436(3) . ?
S2 N3 1.610(3) . ?
S2 C20 1.749(4) . ?
O8 N4 1.226(4) . ?
O9 N4 1.232(4) . ?
O10 C38 1.360(5) . ?
O10 C35 1.379(5) . ?
N3 C32 1.465(5) . ?
N3 H3A 0.8600 . ?
N4 C33 1.457(5) . ?
C20 C21 1.368(6) . ?
C20 C25 1.383(6) . ?
C21 C22 1.388(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(7) . ?
C23 C40 1.494(7) . ?
C24 C25 1.375(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.377(6) . ?
C26 C27 1.381(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.511(6) . ?
C32 C33 1.513(5) . ?
C32 H32 0.94(3) . ?
C33 C34 1.332(5) . ?
C34 C35 1.415(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.355(6) . ?
C36 C37 1.404(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.333(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
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 C13 -52.5(4) . . . . ?
O2 S1 N1 C13 178.9(3) . . . . ?
C1 S1 N1 C13 63.6(4) . . . . ?
O1 S1 C1 C6 174.6(4) . . . . ?
O2 S1 C1 C6 -54.0(4) . . . . ?
N1 S1 C1 C6 58.4(4) . . . . ?
O1 S1 C1 C2 1.9(4) . . . . ?
O2 S1 C1 C2 133.3(4) . . . . ?
N1 S1 C1 C2 -114.3(4) . . . . ?
C6 C1 C2 C3 -1.3(7) . . . . ?
S1 C1 C2 C3 171.4(4) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C2 C3 C4 C5 4.7(8) . . . . ?
C2 C3 C4 C39 -174.5(5) . . . . ?
C3 C4 C5 C6 -4.3(8) . . . . ?
C39 C4 C5 C6 174.9(5) . . . . ?
C2 C1 C6 C5 1.6(7) . . . . ?
S1 C1 C6 C5 -171.2(4) . . . . ?
C4 C5 C6 C1 1.2(8) . . . . ?
C12 C7 C8 C9 0.9(9) . . . . ?
C7 C8 C9 C10 -1.0(10) . . . . ?
C8 C9 C10 C11 1.5(10) . . . . ?
C9 C10 C11 C12 -1.8(10) . . . . ?
C8 C7 C12 C11 -1.1(8) . . . . ?
C8 C7 C12 C13 -179.0(5) . . . . ?
C10 C11 C12 C7 1.6(9) . . . . ?
C10 C11 C12 C13 179.6(5) . . . . ?
S1 N1 C13 C14 -93.2(4) . . . . ?
S1 N1 C13 C12 138.7(3) . . . . ?
C7 C12 C13 N1 3.4(7) . . . . ?
C11 C12 C13 N1 -174.5(4) . . . . ?
C7 C12 C13 C14 -125.2(5) . . . . ?
C11 C12 C13 C14 56.9(6) . . . . ?
O3 N2 C14 C15 -178.8(4) . . . . ?
O4 N2 C14 C15 1.4(6) . . . . ?
O3 N2 C14 C13 3.1(6) . . . . ?
O4 N2 C14 C13 -176.6(4) . . . . ?
N1 C13 C14 C15 120.6(5) . . . . ?
C12 C13 C14 C15 -111.6(5) . . . . ?
N1 C13 C14 N2 -61.7(5) . . . . ?
C12 C13 C14 N2 66.2(5) . . . . ?
N2 C14 C15 C16 179.3(4) . . . . ?
C13 C14 C15 C16 -2.9(8) . . . . ?
C19 O5 C16 C17 0.7(5) . . . . ?
C19 O5 C16 C15 -177.1(4) . . . . ?
C14 C15 C16 C17 -174.0(5) . . . . ?
C14 C15 C16 O5 3.3(7) . . . . ?
O5 C16 C17 C18 -0.9(6) . . . . ?
C15 C16 C17 C18 176.6(5) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C17 C18 C19 O5 -0.4(6) . . . . ?
C16 O5 C19 C18 -0.2(6) . . . . ?
O7 S2 N3 C32 45.1(3) . . . . ?
O6 S2 N3 C32 174.4(3) . . . . ?
C20 S2 N3 C32 -70.6(3) . . . . ?
O7 S2 C20 C21 -1.8(4) . . . . ?
O6 S2 C20 C21 -132.7(4) . . . . ?
N3 S2 C20 C21 114.3(4) . . . . ?
O7 S2 C20 C25 177.2(4) . . . . ?
O6 S2 C20 C25 46.2(4) . . . . ?
N3 S2 C20 C25 -66.8(4) . . . . ?
C25 C20 C21 C22 -1.2(7) . . . . ?
S2 C20 C21 C22 177.7(4) . . . . ?
C20 C21 C22 C23 -1.2(7) . . . . ?
C21 C22 C23 C24 2.3(8) . . . . ?
C21 C22 C23 C40 -176.3(5) . . . . ?
C22 C23 C24 C25 -1.1(8) . . . . ?
C40 C23 C24 C25 177.5(5) . . . . ?
C23 C24 C25 C20 -1.3(8) . . . . ?
C21 C20 C25 C24 2.4(7) . . . . ?
S2 C20 C25 C24 -176.6(4) . . . . ?
C31 C26 C27 C28 -2.5(8) . . . . ?
C26 C27 C28 C29 2.7(8) . . . . ?
C27 C28 C29 C30 -1.0(8) . . . . ?
C28 C29 C30 C31 -1.0(7) . . . . ?
C27 C26 C31 C30 0.5(7) . . . . ?
C27 C26 C31 C32 -177.3(4) . . . . ?
C29 C30 C31 C26 1.2(6) . . . . ?
C29 C30 C31 C32 178.9(4) . . . . ?
S2 N3 C32 C31 -126.8(3) . . . . ?
S2 N3 C32 C33 104.4(4) . . . . ?
C26 C31 C32 N3 -179.0(4) . . . . ?
C30 C31 C32 N3 3.3(5) . . . . ?
C26 C31 C32 C33 -50.5(5) . . . . ?
C30 C31 C32 C33 131.8(4) . . . . ?
O8 N4 C33 C34 174.2(4) . . . . ?
O9 N4 C33 C34 -7.1(6) . . . . ?
O8 N4 C33 C32 -8.2(5) . . . . ?
O9 N4 C33 C32 170.5(4) . . . . ?
N3 C32 C33 C34 -116.1(5) . . . . ?
C31 C32 C33 C34 114.6(5) . . . . ?
N3 C32 C33 N4 66.7(4) . . . . ?
C31 C32 C33 N4 -62.6(4) . . . . ?
N4 C33 C34 C35 175.2(4) . . . . ?
C32 C33 C34 C35 -2.0(8) . . . . ?
C38 O10 C35 C36 -0.8(5) . . . . ?
C38 O10 C35 C34 -178.4(4) . . . . ?
C33 C34 C35 C36 -176.1(5) . . . . ?
C33 C34 C35 O10 1.0(7) . . . . ?
O10 C35 C36 C37 0.5(5) . . . . ?
C34 C35 C36 C37 177.9(4) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C36 C37 C38 O10 -0.4(6) . . . . ?
C35 O10 C38 C37 0.7(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 17242876
