#------------------------------------------------------------------------------
#$Date: 2020-06-28 07:52:45 +0300 (Sun, 28 Jun 2020) $
#$Revision: 253533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022174.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_2022174
loop_
_publ_author_name
'Bond, Andrew D.'
'Sun, Changquan C.'
_publ_section_title
;
 Intermolecular interactions and disorder in six isostructural celecoxib
 solvates
;
_journal_coeditor_code           SK3751
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620008359
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C17 H14 F3 N3 O2 S, C5 H12 N2 O'
_chemical_formula_moiety         'C17 H14 F3 N3 O2 S, C5 H12 N2 O'
_chemical_formula_sum            'C22 H26 F3 N5 O3 S'
_chemical_formula_weight         497.54
_chemical_name_common
;
Celecoxib tetramethylurea monosolvate
;
_chemical_name_systematic
;
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
tetramethylurea monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 98.6702(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4050(3)
_cell_length_b                   8.9351(2)
_cell_length_c                   22.5727(6)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.79
_cell_measurement_theta_min      3.60
_cell_volume                     2473.36(11)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27591
_diffrn_reflns_theta_full        66.891
_diffrn_reflns_theta_max         66.891
_diffrn_reflns_theta_min         3.604
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0458
_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)+(0.0714P)²+0.6190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                3339
_reflns_number_total             4397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3751sup1.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022174
_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   0.778
_shelx_estimated_absorpt_t_max   0.801
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S S1 0.42251(5) 0.73033(8) 0.57691(3) 0.0805(2) Uani d 1 . .
O O1 0.39736(16) 0.6847(3) 0.63369(8) 0.1108(7) Uani d 1 . .
O O2 0.37201(15) 0.8603(2) 0.54817(10) 0.1070(6) Uani d 1 . .
N N1 0.94939(17) 0.8747(2) 0.65960(9) 0.0771(5) Uani d 1 . .
N N2 0.90320(14) 0.8185(2) 0.60585(8) 0.0655(5) Uani d 1 . .
N N3 0.39387(16) 0.5931(3) 0.53183(9) 0.0769(5) Uani d 1 . .
H H1N 0.408(2) 0.620(2) 0.4968(7) 0.092(8) Uiso d 1 . .
H H2N 0.422(2) 0.5081(18) 0.5463(10) 0.091(9) Uiso d 1 . .
C C1 1.0536(2) 0.8897(3) 0.65326(12) 0.0769(6) Uani d 1 . .
C C2 1.07521(19) 0.8457(2) 0.59772(11) 0.0736(6) Uani d 1 . .
H H2A 1.142114 0.847511 0.583867 0.088 Uiso calc 1 . .
C C3 0.97680(17) 0.7985(2) 0.56714(10) 0.0623(5) Uani d 1 . .
C C4 1.1316(3) 0.9460(4) 0.70503(15) 0.1027(9) Uani d 1 . .
F F1 1.1353(12) 1.0922(5) 0.7124(5) 0.157(4) Uani d 0.541(17) A 1
F F2 1.1137(7) 0.8917(13) 0.7567(3) 0.129(3) Uani d 0.541(17) A 1
F F3 1.2325(4) 0.9085(16) 0.7014(3) 0.139(3) Uani d 0.541(17) A 1
F F1A 1.0843(7) 1.0587(14) 0.7295(4) 0.151(4) Uani d 0.459(17) A 2
F F2A 1.1571(16) 0.8507(12) 0.7464(6) 0.211(8) Uani d 0.459(17) A 2
F F3A 1.2167(10) 0.999(2) 0.6878(6) 0.195(6) Uani d 0.459(17) A 2
C C5 0.95104(16) 0.7317(2) 0.50748(10) 0.0586(5) Uani d 1 . .
C C6 0.88179(16) 0.6091(2) 0.49569(10) 0.0599(5) Uani d 1 . .
H H6A 0.847648 0.569658 0.526178 0.072 Uiso calc 1 . .
C C7 0.86323(16) 0.5455(2) 0.43971(10) 0.0645(5) Uani d 1 . .
H H7A 0.816579 0.463763 0.433008 0.077 Uiso calc 1 . .
C C8 0.91224(18) 0.6002(3) 0.39311(10) 0.0698(6) Uani d 1 . .
C C9 0.9805(2) 0.7221(3) 0.40481(11) 0.0769(6) Uani d 1 . .
H H9A 1.013960 0.761633 0.374068 0.092 Uiso calc 1 . .
C C10 1.00050(18) 0.7867(3) 0.46071(11) 0.0719(6) Uani d 1 . .
H H10A 1.047615 0.867941 0.467234 0.086 Uiso calc 1 . .
C C11 0.8907(3) 0.5301(4) 0.33170(12) 0.0992(9) Uani d 1 . .
H H11A 0.880615 0.607387 0.301832 0.149 Uiso calc 1 . .
H H11B 0.826048 0.469671 0.328501 0.149 Uiso calc 1 . .
H H11C 0.951543 0.468655 0.325674 0.149 Uiso calc 1 . .
C C12 0.78759(17) 0.7950(2) 0.59725(10) 0.0614(5) Uani d 1 . .
C C13 0.7437(2) 0.7113(3) 0.63911(10) 0.0731(6) Uani d 1 . .
H H13A 0.788827 0.668236 0.671245 0.088 Uiso calc 1 . .
C C14 0.6324(2) 0.6922(3) 0.63282(11) 0.0742(6) Uani d 1 . .
H H14A 0.602035 0.635395 0.660624 0.089 Uiso calc 1 . .
C C15 0.56598(18) 0.7575(2) 0.58518(10) 0.0663(5) Uani d 1 . .
C C16 0.61042(18) 0.8404(3) 0.54350(10) 0.0677(6) Uani d 1 . .
H H16A 0.565409 0.883539 0.511356 0.081 Uiso calc 1 . .
C C17 0.72232(18) 0.8594(2) 0.54957(10) 0.0645(5) Uani d 1 . .
H H17A 0.752950 0.915223 0.521583 0.077 Uiso calc 1 . .
O O1S 0.47057(13) 0.6652(2) 0.42142(8) 0.0869(5) Uani d 1 . .
N N1S 0.53109(19) 0.7639(3) 0.34089(9) 0.0902(7) Uani d 1 . .
N N2S 0.34946(17) 0.7769(3) 0.35146(9) 0.0835(6) Uani d 1 . .
C C1S 0.45072(18) 0.7314(3) 0.37302(10) 0.0662(5) Uani d 1 . .
C C2S 0.6425(3) 0.7372(5) 0.36927(19) 0.1527(18) Uani d 1 . .
H H1S 0.648920 0.759700 0.411246 0.229 Uiso calc 1 . .
H H2S 0.691099 0.800189 0.351168 0.229 Uiso calc 1 . .
H H3S 0.660995 0.634216 0.364152 0.229 Uiso calc 1 . .
C C3S 0.5154(4) 0.7437(6) 0.27663(17) 0.1638(19) Uani d 1 . .
H H4S 0.444587 0.701588 0.263666 0.246 Uiso calc 1 . .
H H5S 0.570328 0.677299 0.266065 0.246 Uiso calc 1 . .
H H6S 0.520929 0.838723 0.257482 0.246 Uiso calc 1 . .
C C4S 0.2627(2) 0.7334(4) 0.38412(15) 0.1158(11) Uani d 1 . .
H H7S 0.275181 0.633146 0.398838 0.174 Uiso calc 1 . .
H H8S 0.194159 0.737855 0.357951 0.174 Uiso calc 1 . .
H H9S 0.261118 0.800385 0.417233 0.174 Uiso calc 1 . .
C C5S 0.3256(3) 0.9007(4) 0.31098(17) 0.1307(13) Uani d 1 . .
H H10S 0.389073 0.962898 0.312511 0.196 Uiso calc 1 . .
H H11S 0.266742 0.958313 0.322455 0.196 Uiso calc 1 . .
H H12S 0.305013 0.863733 0.270950 0.196 Uiso calc 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 S1 O2 . . 120.07(13) ?
O1 S1 N3 . . 107.20(13) ?
O2 S1 N3 . . 107.12(13) ?
O1 S1 C15 . . 107.23(12) ?
O2 S1 C15 . . 107.49(12) ?
N3 S1 C15 . . 107.12(10) ?
C1 N1 N2 . . 103.2(2) ?
N1 N2 C3 . . 112.76(18) ?
N1 N2 C12 . . 117.02(18) ?
C3 N2 C12 . . 130.17(18) ?
S1 N3 H1N . . 108.0(17) ?
S1 N3 H2N . . 113.0(18) ?
H1N N3 H2N . . 117.2(16) ?
N1 C1 C2 . . 113.3(2) ?
N1 C1 C4 . . 118.5(3) ?
C2 C1 C4 . . 128.2(3) ?
C3 C2 C1 . . 105.3(2) ?
C3 C2 H2A . . 127.3 ?
C1 C2 H2A . . 127.3 ?
N2 C3 C2 . . 105.5(2) ?
N2 C3 C5 . . 124.54(18) ?
C2 C3 C5 . . 129.9(2) ?
F2A C4 F3A . . 110.5(6) ?
F3 C4 F2 . . 104.6(5) ?
F3 C4 F1 . . 104.2(5) ?
F2 C4 F1 . . 105.1(6) ?
F2A C4 F1A . . 106.2(7) ?
F3A C4 F1A . . 106.5(6) ?
F2A C4 C1 . . 114.4(6) ?
F3A C4 C1 . . 111.0(6) ?
F3 C4 C1 . . 112.2(5) ?
F2 C4 C1 . . 113.4(5) ?
F1 C4 C1 . . 116.2(4) ?
F1A C4 C1 . . 107.9(4) ?
C10 C5 C6 . . 117.6(2) ?
C10 C5 C3 . . 119.70(19) ?
C6 C5 C3 . . 122.65(19) ?
C7 C6 C5 . . 121.0(2) ?
C7 C6 H6A . . 119.5 ?
C5 C6 H6A . . 119.5 ?
C6 C7 C8 . . 121.5(2) ?
C6 C7 H7A . . 119.2 ?
C8 C7 H7A . . 119.2 ?
C9 C8 C7 . . 117.5(2) ?
C9 C8 C11 . . 121.5(2) ?
C7 C8 C11 . . 121.0(2) ?
C10 C9 C8 . . 121.8(2) ?
C10 C9 H9A . . 119.1 ?
C8 C9 H9A . . 119.1 ?
C9 C10 C5 . . 120.7(2) ?
C9 C10 H10A . . 119.7 ?
C5 C10 H10A . . 119.7 ?
C8 C11 H11A . . 109.5 ?
C8 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C8 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C17 C12 C13 . . 121.2(2) ?
C17 C12 N2 . . 120.33(19) ?
C13 C12 N2 . . 118.46(19) ?
C14 C13 C12 . . 119.3(2) ?
C14 C13 H13A . . 120.3 ?
C12 C13 H13A . . 120.3 ?
C13 C14 C15 . . 120.0(2) ?
C13 C14 H14A . . 120.0 ?
C15 C14 H14A . . 120.0 ?
C16 C15 C14 . . 120.4(2) ?
C16 C15 S1 . . 119.96(18) ?
C14 C15 S1 . . 119.65(18) ?
C15 C16 C17 . . 119.8(2) ?
C15 C16 H16A . . 120.1 ?
C17 C16 H16A . . 120.1 ?
C12 C17 C16 . . 119.4(2) ?
C12 C17 H17A . . 120.3 ?
C16 C17 H17A . . 120.3 ?
C1S N1S C3S . . 120.9(3) ?
C1S N1S C2S . . 117.3(2) ?
C3S N1S C2S . . 113.4(3) ?
C1S N2S C5S . . 123.8(3) ?
C1S N2S C4S . . 117.5(2) ?
C5S N2S C4S . . 115.7(3) ?
O1S C1S N2S . . 121.2(2) ?
O1S C1S N1S . . 120.9(2) ?
N2S C1S N1S . . 117.9(2) ?
N1S C2S H1S . . 109.5 ?
N1S C2S H2S . . 109.5 ?
H1S C2S H2S . . 109.5 ?
N1S C2S H3S . . 109.5 ?
H1S C2S H3S . . 109.5 ?
H2S C2S H3S . . 109.5 ?
N1S C3S H4S . . 109.5 ?
N1S C3S H5S . . 109.5 ?
H4S C3S H5S . . 109.5 ?
N1S C3S H6S . . 109.5 ?
H4S C3S H6S . . 109.5 ?
H5S C3S H6S . . 109.5 ?
N2S C4S H7S . . 109.5 ?
N2S C4S H8S . . 109.5 ?
H7S C4S H8S . . 109.5 ?
N2S C4S H9S . . 109.5 ?
H7S C4S H9S . . 109.5 ?
H8S C4S H9S . . 109.5 ?
N2S C5S H10S . . 109.5 ?
N2S C5S H11S . . 109.5 ?
H10S C5S H11S . . 109.5 ?
N2S C5S H12S . . 109.5 ?
H10S C5S H12S . . 109.5 ?
H11S C5S H12S . . 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 O1 . 1.4236(19) ?
S1 O2 . 1.428(2) ?
S1 N3 . 1.599(2) ?
S1 C15 . 1.778(2) ?
N1 C1 . 1.329(3) ?
N1 N2 . 1.357(2) ?
N2 C3 . 1.367(3) ?
N2 C12 . 1.433(3) ?
N3 H1N . 0.870(9) ?
N3 H2N . 0.876(9) ?
C1 C2 . 1.378(3) ?
C1 C4 . 1.487(4) ?
C2 C3 . 1.375(3) ?
C2 H2A . 0.9300 ?
C3 C5 . 1.464(3) ?
C4 F2A . 1.269(7) ?
C4 F3A . 1.271(7) ?
C4 F3 . 1.310(6) ?
C4 F2 . 1.312(6) ?
C4 F1 . 1.317(5) ?
C4 F1A . 1.327(7) ?
C5 C10 . 1.388(3) ?
C5 C6 . 1.393(3) ?
C6 C7 . 1.373(3) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.381(3) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.381(3) ?
C8 C11 . 1.508(3) ?
C9 C10 . 1.375(3) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C17 . 1.372(3) ?
C12 C13 . 1.380(3) ?
C13 C14 . 1.377(3) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.382(3) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.376(3) ?
C16 C17 . 1.385(3) ?
C16 H16A . 0.9300 ?
C17 H17A . 0.9300 ?
O1S C1S . 1.234(3) ?
N1S C1S . 1.350(3) ?
N1S C3S . 1.446(4) ?
N1S C2S . 1.452(4) ?
N2S C1S . 1.340(3) ?
N2S C5S . 1.437(4) ?
N2S C4S . 1.447(4) ?
C2S H1S . 0.9600 ?
C2S H2S . 0.9600 ?
C2S H3S . 0.9600 ?
C3S H4S . 0.9600 ?
C3S H5S . 0.9600 ?
C3S H6S . 0.9600 ?
C4S H7S . 0.9600 ?
C4S H8S . 0.9600 ?
C4S H9S . 0.9600 ?
C5S H10S . 0.9600 ?
C5S H11S . 0.9600 ?
C5S H12S . 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
N3 H1N O1S . 0.870(9) 2.014(12) 2.872(3) 168(2) yes
N3 H2N O1S 3_666 0.876(9) 2.103(13) 2.955(3) 164(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 C3 . . . . 0.2(2) ?
C1 N1 N2 C12 . . . . -177.43(18) ?
N2 N1 C1 C2 . . . . 0.1(3) ?
N2 N1 C1 C4 . . . . -178.4(2) ?
N1 C1 C2 C3 . . . . -0.4(3) ?
C4 C1 C2 C3 . . . . 177.9(3) ?
N1 N2 C3 C2 . . . . -0.5(2) ?
C12 N2 C3 C2 . . . . 176.8(2) ?
N1 N2 C3 C5 . . . . 176.31(18) ?
C12 N2 C3 C5 . . . . -6.4(3) ?
C1 C2 C3 N2 . . . . 0.5(2) ?
C1 C2 C3 C5 . . . . -176.1(2) ?
N1 C1 C4 F2A . . . . 75.1(12) ?
C2 C1 C4 F2A . . . . -103.1(12) ?
N1 C1 C4 F3A . . . . -159.1(11) ?
C2 C1 C4 F3A . . . . 22.7(11) ?
N1 C1 C4 F3 . . . . 158.1(7) ?
C2 C1 C4 F3 . . . . -20.2(8) ?
N1 C1 C4 F2 . . . . 39.8(7) ?
C2 C1 C4 F2 . . . . -138.4(6) ?
N1 C1 C4 F1 . . . . -82.2(10) ?
C2 C1 C4 F1 . . . . 99.6(10) ?
N1 C1 C4 F1A . . . . -42.8(8) ?
C2 C1 C4 F1A . . . . 139.0(8) ?
N2 C3 C5 C10 . . . . 143.2(2) ?
C2 C3 C5 C10 . . . . -40.8(3) ?
N2 C3 C5 C6 . . . . -39.8(3) ?
C2 C3 C5 C6 . . . . 136.2(2) ?
C10 C5 C6 C7 . . . . -0.2(3) ?
C3 C5 C6 C7 . . . . -177.20(19) ?
C5 C6 C7 C8 . . . . 0.1(3) ?
C6 C7 C8 C9 . . . . -0.3(3) ?
C6 C7 C8 C11 . . . . -179.6(2) ?
C7 C8 C9 C10 . . . . 0.6(3) ?
C11 C8 C9 C10 . . . . 179.9(2) ?
C8 C9 C10 C5 . . . . -0.8(4) ?
C6 C5 C10 C9 . . . . 0.5(3) ?
C3 C5 C10 C9 . . . . 177.6(2) ?
N1 N2 C12 C17 . . . . 124.6(2) ?
C3 N2 C12 C17 . . . . -52.6(3) ?
N1 N2 C12 C13 . . . . -53.0(3) ?
C3 N2 C12 C13 . . . . 129.8(2) ?
C17 C12 C13 C14 . . . . 0.0(4) ?
N2 C12 C13 C14 . . . . 177.6(2) ?
C12 C13 C14 C15 . . . . -0.5(4) ?
C13 C14 C15 C16 . . . . 0.7(4) ?
C13 C14 C15 S1 . . . . 179.24(19) ?
O1 S1 C15 C16 . . . . -161.84(19) ?
O2 S1 C15 C16 . . . . -31.5(2) ?
N3 S1 C15 C16 . . . . 83.4(2) ?
O1 S1 C15 C14 . . . . 19.6(2) ?
O2 S1 C15 C14 . . . . 150.0(2) ?
N3 S1 C15 C14 . . . . -95.2(2) ?
C14 C15 C16 C17 . . . . -0.4(3) ?
S1 C15 C16 C17 . . . . -179.00(17) ?
C13 C12 C17 C16 . . . . 0.2(3) ?
N2 C12 C17 C16 . . . . -177.30(19) ?
C15 C16 C17 C12 . . . . 0.0(3) ?
C5S N2S C1S O1S . . . . 153.9(3) ?
C4S N2S C1S O1S . . . . -5.7(4) ?
C5S N2S C1S N1S . . . . -24.3(4) ?
C4S N2S C1S N1S . . . . 176.1(2) ?
C3S N1S C1S O1S . . . . 137.6(3) ?
C2S N1S C1S O1S . . . . -8.5(4) ?
C3S N1S C1S N2S . . . . -44.2(4) ?
C2S N1S C1S N2S . . . . 169.7(3) ?

_cod_database_fobs_code 2022174
