#------------------------------------------------------------------------------
#$Date: 2021-04-10 08:05:20 +0300 (Sat, 10 Apr 2021) $
#$Revision: 264036 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243806.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_2243806
loop_
_publ_author_name
'Mahesha, Ninganayaka'
'Yathirajan, Hemmige S.'
'Nagma Banu, Holalagudu A.'
'Kalluraya, Balakrishna'
'Foro, Sabine'
'Glidewell, Christopher'
_publ_section_title
;
 Different patterns of supramolecular aggregation in three amides
 containing N-(benzo[d]thiazolyl) substituents
;
_journal_coeditor_code           HB7974
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              504
_journal_page_last               511
_journal_paper_doi               10.1107/S2056989021003637
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C15 H13 N3 O3 S'
_chemical_formula_moiety         'C15 H13 N3 O3 S'
_chemical_formula_sum            'C15 H13 N3 O3 S'
_chemical_formula_weight         315.34
_chemical_name_systematic
5-Cyclopropyl-N-(6-methoxybenzo[d]thiazol-2-yl)isoxazole-3-carboxamide
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 115.520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7200(10)
_cell_length_b                   11.5255(8)
_cell_length_c                   14.7905(9)
_cell_measurement_reflns_used    3118
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.818
_cell_measurement_theta_min      2.914
_cell_volume                     2879.8(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.811
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysalisRed; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0564
_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)+(0.0504P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                1730
_reflns_number_total             3118
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb7974sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243806
_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   0.931
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 C31B 0.45159(15) 0.6697(2) 0.4342(2) 0.0494(7) Uani d 0.451(5) A 1
O O31B 0.4916(12) 0.682(3) 0.5246(5) 0.056(3) Uani d 0.451(5) A 1
O O1B 0.2557(4) 0.7800(10) 0.2806(7) 0.0511(13) Uani d 0.451(5) A 1
N N2B 0.3373(6) 0.766(3) 0.3053(16) 0.0495(13) Uani d 0.451(5) A 1
C C3B 0.3650(8) 0.703(4) 0.387(3) 0.0441(12) Uani d 0.451(5) A 1
C C4B 0.3059(8) 0.673(4) 0.417(2) 0.0492(13) Uani d 0.451(5) A 1
H H4B 0.3114 0.6272 0.4713 0.059 Uiso calc 0.451(5) A 1
C C5B 0.2392(4) 0.7242(13) 0.3499(8) 0.0446(17) Uani d 0.451(5) A 1
C C51 0.1558(4) 0.7226(8) 0.3338(5) 0.057(2) Uani d 0.451(5) A 1
H H51 0.1464 0.6824 0.3860 0.068 Uiso calc 0.451(5) A 1
C C52 0.0910(5) 0.7088(8) 0.2300(6) 0.055(3) Uani d 0.451(5) A 1
H H52A 0.1058 0.7077 0.1747 0.066 Uiso calc 0.451(5) A 1
H H52B 0.0467 0.6593 0.2214 0.066 Uiso calc 0.451(5) A 1
C C53 0.0996(4) 0.8175(6) 0.2835(5) 0.067(2) Uani d 0.451(5) A 1
H H53A 0.0602 0.8357 0.3077 0.080 Uiso calc 0.451(5) A 1
H H53B 0.1194 0.8841 0.2611 0.080 Uiso calc 0.451(5) A 1
C C31A 0.45159(15) 0.6697(2) 0.4342(2) 0.0494(7) Uani d 0.549(5) A 2
O O31A 0.4786(9) 0.655(2) 0.5251(4) 0.056(3) Uani d 0.549(5) A 2
O O1A 0.2719(3) 0.8029(8) 0.2617(5) 0.0511(13) Uani d 0.549(5) A 2
N N2A 0.3533(5) 0.778(2) 0.2975(13) 0.0495(13) Uani d 0.549(5) A 2
C C3A 0.3683(6) 0.710(4) 0.374(2) 0.0441(12) Uani d 0.549(5) A 2
C C4A 0.3025(6) 0.690(3) 0.3936(17) 0.0492(13) Uani d 0.549(5) A 2
H H4A 0.3002 0.6471 0.4455 0.059 Uiso calc 0.549(5) A 2
C C5A 0.2435(3) 0.7473(10) 0.3203(7) 0.0446(17) Uani d 0.549(5) A 2
C C61 0.1581(3) 0.7625(6) 0.2904(5) 0.058(2) Uani d 0.549(5) A 2
H H61 0.1352 0.8351 0.2554 0.069 Uiso calc 0.549(5) A 2
C C62 0.1039(5) 0.6592(7) 0.2597(6) 0.067(3) Uani d 0.549(5) A 2
H H62A 0.0511 0.6696 0.2064 0.080 Uiso calc 0.549(5) A 2
H H62B 0.1272 0.5836 0.2613 0.080 Uiso calc 0.549(5) A 2
C C63 0.1224(3) 0.7162(6) 0.3547(4) 0.068(2) Uani d 0.549(5) A 2
H H63A 0.1569 0.6757 0.4153 0.082 Uiso calc 0.549(5) A 2
H H63B 0.0809 0.7616 0.3605 0.082 Uiso calc 0.549(5) A 2
N N31 0.48732(12) 0.6444(2) 0.37429(16) 0.0474(6) Uani d 1 . .
H H31 0.4615(16) 0.637(2) 0.314(2) 0.057 Uiso d 1 . .
S S11 0.63319(4) 0.63305(6) 0.53535(5) 0.0480(2) Uani d 1 . .
C C12 0.56815(13) 0.6228(2) 0.40899(18) 0.0404(6) Uani d 1 . .
N N13 0.59782(12) 0.59878(19) 0.34675(15) 0.0460(6) Uani d 1 . .
C C13A 0.68009(15) 0.5844(2) 0.39970(19) 0.0436(6) Uani d 1 . .
C C14 0.73158(16) 0.5543(2) 0.3582(2) 0.0556(8) Uani d 1 . .
H H14 0.7124 0.5405 0.2898 0.067 Uiso calc 1 . .
C C15 0.81099(17) 0.5452(3) 0.4194(2) 0.0581(8) Uani d 1 . .
H H15 0.8454 0.5232 0.3921 0.070 Uiso calc 1 B 3
C C17 0.79097(14) 0.5970(2) 0.5647(2) 0.0490(7) Uani d 1 . .
H H17 0.8106 0.6113 0.6330 0.059 Uiso calc 1 C 3
C C17A 0.71007(14) 0.6035(2) 0.50220(19) 0.0406(6) Uani d 1 . .
C C16A 0.84091(15) 0.5684(2) 0.5213(2) 0.0528(7) Uani d 0.5 D 3
O O16 0.9220(6) 0.552(5) 0.577(3) 0.065(7) Uani d 0.5 D 3
C C18 0.9590(3) 0.5892(5) 0.6867(4) 0.0638(16) Uani d 0.5 D 3
H H18A 1.0156 0.5873 0.7124 0.096 Uiso calc 0.5 D 3
H H18B 0.9424 0.5369 0.7246 0.096 Uiso calc 0.5 D 3
H H18C 0.9422 0.6665 0.6922 0.096 Uiso calc 0.5 D 3
C C16B 0.84091(15) 0.5684(2) 0.5213(2) 0.0528(7) Uani d 0.5 D 4
O O17 0.9206(5) 0.576(5) 0.581(3) 0.061(6) Uani d 0.5 D 4
C C19 0.9693(3) 0.5307(6) 0.5324(4) 0.0719(19) Uani d 0.5 D 4
H H19A 1.0243 0.5366 0.5780 0.108 Uiso calc 0.5 D 4
H H19B 0.9591 0.5753 0.4733 0.108 Uiso calc 0.5 D 4
H H19C 0.9561 0.4509 0.5143 0.108 Uiso calc 0.5 D 4
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
O31B C31B N31 . . 119.8(12) ?
O31B C31B C3B . . 120.3(12) ?
N31 C31B C3B . . 119.0(14) ?
C5B O1B N2B . . 108.9(5) ?
C3B N2B O1B . . 104.8(5) ?
N2B C3B C4B . . 112.0(5) ?
N2B C3B C31B . . 119.2(7) ?
C4B C3B C31B . . 128.8(7) ?
C5B C4B C3B . . 105.5(6) ?
C5B C4B H4B . . 127.3 ?
C3B C4B H4B . . 127.3 ?
C4B C5B O1B . . 108.8(6) ?
C4B C5B C51 . . 133.9(7) ?
O1B C5B C51 . . 117.1(6) ?
C5B C51 C53 . . 123.2(8) ?
C5B C51 C52 . . 120.0(7) ?
C53 C51 C52 . . 58.5(4) ?
C5B C51 H51 . . 114.6 ?
C53 C51 H51 . . 114.6 ?
C52 C51 H51 . . 114.6 ?
C53 C52 C51 . . 60.0(4) ?
C53 C52 H52A . . 117.8 ?
C51 C52 H52A . . 117.8 ?
C53 C52 H52B . . 117.8 ?
C51 C52 H52B . . 117.8 ?
H52A C52 H52B . . 114.9 ?
C52 C53 C51 . . 61.5(4) ?
C52 C53 H53A . . 117.6 ?
C51 C53 H53A . . 117.6 ?
C52 C53 H53B . . 117.6 ?
C51 C53 H53B . . 117.6 ?
H53A C53 H53B . . 114.7 ?
C5A O1A N2A . . 108.8(4) ?
C3A N2A O1A . . 103.9(4) ?
N2A C3A C4A . . 113.4(5) ?
C5A C4A C3A . . 104.2(5) ?
C5A C4A H4A . . 127.9 ?
C3A C4A H4A . . 127.9 ?
C4A C5A O1A . . 109.6(5) ?
C4A C5A C61 . . 135.3(6) ?
O1A C5A C61 . . 115.1(5) ?
C5A C61 C63 . . 119.8(5) ?
C5A C61 C62 . . 120.0(7) ?
C63 C61 C62 . . 58.2(4) ?
C5A C61 H61 . . 115.6 ?
C63 C61 H61 . . 115.6 ?
C62 C61 H61 . . 115.6 ?
C63 C62 C61 . . 60.0(3) ?
C63 C62 H62A . . 117.8 ?
C61 C62 H62A . . 117.8 ?
C63 C62 H62B . . 117.8 ?
C61 C62 H62B . . 117.8 ?
H62A C62 H62B . . 114.9 ?
C62 C63 C61 . . 61.8(4) ?
C62 C63 H63A . . 117.6 ?
C61 C63 H63A . . 117.6 ?
C62 C63 H63B . . 117.6 ?
C61 C63 H63B . . 117.6 ?
H63A C63 H63B . . 114.7 ?
C31B N31 C12 . . 124.2(2) ?
C31B N31 H31 . . 120.8(19) ?
C12 N31 H31 . . 114.9(19) ?
C12 S11 C17A . . 87.99(11) ?
N13 C12 N31 . . 120.4(2) ?
N13 C12 S11 . . 117.56(18) ?
N31 C12 S11 . . 121.94(18) ?
C12 N13 C13A . . 109.4(2) ?
C17A C13A C14 . . 119.4(2) ?
C17A C13A N13 . . 114.9(2) ?
C14 C13A N13 . . 125.8(2) ?
C15 C14 C13A . . 119.2(3) ?
C15 C14 H14 . . 120.4 ?
C13A C14 H14 . . 120.4 ?
C14 C15 C16A . . 121.1(3) ?
C14 C15 H15 . . 119.4 ?
C16A C15 H15 . . 119.4 ?
C16A C17 C17A . . 117.6(3) ?
C16A C17 H17 . . 121.2 ?
C17A C17 H17 . . 121.2 ?
C13A C17A C17 . . 121.8(2) ?
C13A C17A S11 . . 110.11(18) ?
C17 C17A S11 . . 128.1(2) ?
C17 C16A C15 . . 120.8(3) ?
C17 C16A O16 . . 123(2) ?
C15 C16A O16 . . 116(2) ?
C16A O16 C18 . . 118(3) ?
O16 C18 C18 . 2_756 151.6(14) ?
O16 C18 H18A . . 109.5 ?
C18 C18 H18A 2_756 . 45.7 ?
O16 C18 H18B . . 109.5 ?
C18 C18 H18B 2_756 . 75.2 ?
H18A C18 H18B . . 109.5 ?
O16 C18 H18C . . 109.5 ?
C18 C18 H18C 2_756 . 94.3 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O17 C19 C19 . 5_766 178.6(18) ?
O17 C19 H19A . . 109.5 ?
C19 C19 H19A 5_766 . 71.7 ?
O17 C19 H19B . . 109.5 ?
C19 C19 H19B 5_766 . 70.7 ?
H19A C19 H19B . . 109.5 ?
O17 C19 H19C . . 109.5 ?
C19 C19 H19C 5_766 . 69.2 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 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
C31B O31B . 1.227(7) ?
C31B N31 . 1.352(3) ?
C31B C3B . 1.512(6) ?
O1B C5B . 1.353(6) ?
O1B N2B . 1.419(6) ?
N2B C3B . 1.310(6) ?
C3B C4B . 1.401(6) ?
C4B C5B . 1.350(7) ?
C4B H4B . 0.9300 ?
C5B C51 . 1.474(7) ?
C51 C53 . 1.477(7) ?
C51 C52 . 1.499(7) ?
C51 H51 . 0.9800 ?
C52 C53 . 1.454(8) ?
C52 H52A . 0.9700 ?
C52 H52B . 0.9700 ?
C53 H53A . 0.9700 ?
C53 H53B . 0.9700 ?
O1A C5A . 1.357(5) ?
O1A N2A . 1.412(5) ?
N2A C3A . 1.308(6) ?
C3A C4A . 1.399(5) ?
C4A C5A . 1.342(6) ?
C4A H4A . 0.9300 ?
C5A C61 . 1.473(6) ?
C61 C63 . 1.478(6) ?
C61 C62 . 1.503(7) ?
C61 H61 . 0.9800 ?
C62 C63 . 1.451(7) ?
C62 H62A . 0.9700 ?
C62 H62B . 0.9700 ?
C63 H63A . 0.9700 ?
C63 H63B . 0.9700 ?
N31 C12 . 1.395(3) ?
N31 H31 . 0.82(3) ?
S11 C12 . 1.740(2) ?
S11 C17A . 1.742(2) ?
C12 N13 . 1.293(3) ?
N13 C13A . 1.405(3) ?
C13A C17A . 1.389(3) ?
C13A C14 . 1.391(3) ?
C14 C15 . 1.371(4) ?
C14 H14 . 0.9300 ?
C15 C16A . 1.389(4) ?
C15 H15 . 0.9300 ?
C17 C16A . 1.383(3) ?
C17 C17A . 1.395(3) ?
C17 H17 . 0.9300 ?
C16A O16 . 1.393(8) ?
O16 C18 . 1.52(4) ?
C18 C18 2_756 1.840(10) ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
O17 C19 . 1.48(4) ?
C19 C19 5_766 1.920(11) ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
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
N31 H31 N13 2_655 0.82(3) 2.19(3) 3.003(3) 173(2) no
C17 H17 O1A 8_566 0.93 2.51 3.293(7) 142 no
C17 H17 N2A 8_566 0.93 2.55 3.440(19) 160 no
C63 H63B O31A 7_566 0.97 2.58 3.440(18) 148 no
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
C5B O1B N2B C3B . . . . 0(4) ?
O1B N2B C3B C4B . . . . 1(6) ?
O1B N2B C3B C31B . . . . 179(4) ?
O31B C31B C3B N2B . . . . 132(4) ?
N31 C31B C3B N2B . . . . -37(6) ?
O31B C31B C3B C4B . . . . -49(6) ?
N31 C31B C3B C4B . . . . 141(5) ?
N2B C3B C4B C5B . . . . -2(6) ?
C31B C3B C4B C5B . . . . 180(4) ?
C3B C4B C5B O1B . . . . 2(5) ?
C3B C4B C5B C51 . . . . 176(3) ?
N2B O1B C5B C4B . . . . -1(3) ?
N2B O1B C5B C51 . . . . -176.4(18) ?
C4B C5B C51 C53 . . . . 155(3) ?
O1B C5B C51 C53 . . . . -31.4(18) ?
C4B C5B C51 C52 . . . . -135(3) ?
O1B C5B C51 C52 . . . . 38.5(18) ?
C5B C51 C52 C53 . . . . -112.8(9) ?
C5B C51 C53 C52 . . . . 107.4(10) ?
C5A O1A N2A C3A . . . . 0(3) ?
O1A N2A C3A C4A . . . . -2(5) ?
N2A C3A C4A C5A . . . . 3(5) ?
C3A C4A C5A O1A . . . . -2(4) ?
C3A C4A C5A C61 . . . . 178(2) ?
N2A O1A C5A C4A . . . . 2(2) ?
N2A O1A C5A C61 . . . . -178.5(14) ?
C4A C5A C61 C63 . . . . 6(3) ?
O1A C5A C61 C63 . . . . -173.6(9) ?
C4A C5A C61 C62 . . . . -62(3) ?
O1A C5A C61 C62 . . . . 118.1(10) ?
C5A C61 C62 C63 . . . . 108.5(7) ?
C5A C61 C63 C62 . . . . -108.9(8) ?
O31B C31B N31 C12 . . . . 4.6(15) ?
C3B C31B N31 C12 . . . . 174(2) ?
C31B N31 C12 N13 . . . . 179.8(3) ?
C31B N31 C12 S11 . . . . -3.1(4) ?
C17A S11 C12 N13 . . . . 0.7(2) ?
C17A S11 C12 N31 . . . . -176.5(2) ?
N31 C12 N13 C13A . . . . 178.1(2) ?
S11 C12 N13 C13A . . . . 0.9(3) ?
C12 N13 C13A C17A . . . . -2.6(3) ?
C12 N13 C13A C14 . . . . 177.8(3) ?
C17A C13A C14 C15 . . . . -0.6(4) ?
N13 C13A C14 C15 . . . . 178.9(2) ?
C13A C14 C15 C16A . . . . -1.6(4) ?
C14 C13A C17A C17 . . . . 2.0(4) ?
N13 C13A C17A C17 . . . . -177.5(2) ?
C14 C13A C17A S11 . . . . -177.3(2) ?
N13 C13A C17A S11 . . . . 3.2(3) ?
C16A C17 C17A C13A . . . . -1.2(4) ?
C16A C17 C17A S11 . . . . 177.9(2) ?
C12 S11 C17A C13A . . . . -2.1(2) ?
C12 S11 C17A C17 . . . . 178.7(3) ?
C17A C17 C16A C15 . . . . -1.1(4) ?
C17A C17 C16A O16 . . . . -176(3) ?
C14 C15 C16A C17 . . . . 2.5(5) ?
C14 C15 C16A O16 . . . . 178(3) ?
C17 C16A O16 C18 . . . . -12(5) ?
C15 C16A O16 C18 . . . . 173(3) ?
C16A O16 C18 C18 . . . 2_756 165.7(9) ?

_cod_database_fobs_code 2243806
