#------------------------------------------------------------------------------
#$Date: 2020-06-28 07:52:45 +0300 (Sun, 28 Jun 2020) $
#$Revision: 253533 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022172.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_2022172
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, C4 H9 N O'
_chemical_formula_moiety         'C17 H14 F3 N3 O2 S, C4 H9 N O'
_chemical_formula_sum            'C21 H23 F3 N4 O3 S'
_chemical_formula_weight         468.49
_chemical_name_common
;
Celecoxib dimethylacetamide monosolvate
;
_chemical_name_systematic
;
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
dimethylacetamide 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                 103.3826(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9584(3)
_cell_length_b                   9.2028(2)
_cell_length_c                   21.2811(6)
_cell_measurement_reflns_used    9399
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      3.80
_cell_volume                     2278.41(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0406
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38939
_diffrn_reflns_theta_full        66.927
_diffrn_reflns_theta_max         66.927
_diffrn_reflns_theta_min         3.799
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    1.751
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0465
_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)+(0.0707P)²+0.7443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                3394
_reflns_number_total             4032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk3751sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022172
_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   0.721
_shelx_estimated_absorpt_t_max   0.743
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 0.43445(4) 0.72988(6) 0.57506(3) 0.05785(19) Uani d 1 . .
O O1 0.42323(14) 0.6964(2) 0.63856(8) 0.0779(5) Uani d 1 . .
O O2 0.37684(12) 0.85394(17) 0.54250(9) 0.0743(5) Uani d 1 . .
N N1 0.99144(14) 0.8711(2) 0.65110(9) 0.0609(4) Uani d 1 . .
N N2 0.93377(13) 0.81638(19) 0.59372(8) 0.0527(4) Uani d 1 . .
N N3 0.39037(16) 0.5913(2) 0.53096(11) 0.0669(5) Uani d 1 . .
H H1N 0.393(2) 0.609(3) 0.4914(6) 0.083(9) Uiso d 1 . .
H H2N 0.424(2) 0.515(2) 0.5502(10) 0.094(9) Uiso d 1 . .
C C1 1.09752(17) 0.8884(2) 0.64353(11) 0.0598(5) Uani d 1 . .
C C2 1.10928(16) 0.8464(2) 0.58289(11) 0.0589(5) Uani d 1 . .
H H2A 1.175547 0.850068 0.567120 0.071 Uiso calc 1 . .
C C3 1.00221(15) 0.7981(2) 0.55086(10) 0.0506(5) Uani d 1 . .
C C4 1.1872(2) 0.9455(3) 0.69911(14) 0.0815(7) Uani d 1 . .
F F1 1.2294(9) 1.0652(10) 0.6860(6) 0.207(7) Uani d 0.516(10) A 1
F F2 1.2715(5) 0.8604(7) 0.7157(3) 0.106(2) Uani d 0.516(10) A 1
F F3 1.1513(5) 0.9639(15) 0.7510(4) 0.165(5) Uani d 0.516(10) A 1
F F1A 1.2840(6) 0.9624(18) 0.6835(6) 0.193(7) Uani d 0.484(10) A 2
F F2A 1.2026(13) 0.8676(12) 0.7487(5) 0.241(9) Uani d 0.484(10) A 2
F F3A 1.1649(8) 1.0709(8) 0.7164(3) 0.124(3) Uani d 0.484(10) A 2
C C5 0.96681(15) 0.7310(2) 0.48700(10) 0.0502(5) Uani d 1 . .
C C6 0.88913(16) 0.6162(2) 0.47387(10) 0.0534(5) Uani d 1 . .
H H6A 0.854233 0.583021 0.505929 0.064 Uiso calc 1 . .
C C7 0.86344(17) 0.5516(2) 0.41421(11) 0.0599(5) Uani d 1 . .
H H7A 0.810159 0.476258 0.406339 0.072 Uiso calc 1 . .
C C8 0.91479(19) 0.5955(3) 0.36545(11) 0.0657(6) Uani d 1 . .
C C9 0.9924(2) 0.7091(3) 0.37893(12) 0.0745(7) Uani d 1 . .
H H9A 1.028377 0.740852 0.347052 0.089 Uiso calc 1 . .
C C10 1.0178(2) 0.7761(3) 0.43806(12) 0.0653(6) Uani d 1 . .
H H10A 1.069851 0.852738 0.445453 0.078 Uiso calc 1 . .
C C11 0.8864(3) 0.5227(4) 0.30007(14) 0.1002(9) Uani d 1 . .
H H11A 0.929940 0.567241 0.272607 0.150 Uiso calc 1 . .
H H11B 0.905441 0.421342 0.305008 0.150 Uiso calc 1 . .
H H11C 0.805808 0.533181 0.281054 0.150 Uiso calc 1 . .
C C12 0.81326(15) 0.7913(2) 0.58638(9) 0.0491(4) Uani d 1 . .
C C13 0.77851(18) 0.7144(3) 0.63396(11) 0.0626(6) Uani d 1 . .
H H13A 0.832718 0.675882 0.668465 0.075 Uiso calc 1 . .
C C14 0.66275(18) 0.6949(3) 0.63017(11) 0.0620(6) Uani d 1 . .
H H14A 0.638480 0.642754 0.662026 0.074 Uiso calc 1 . .
C C15 0.58320(16) 0.7530(2) 0.57884(10) 0.0497(5) Uani d 1 . .
C C16 0.61849(16) 0.8294(2) 0.53087(10) 0.0501(4) Uani d 1 . .
H H16A 0.564382 0.867533 0.496216 0.060 Uiso calc 1 . .
C C17 0.73436(16) 0.8488(2) 0.53465(10) 0.0502(4) Uani d 1 . .
H H17A 0.758911 0.900046 0.502652 0.060 Uiso calc 1 . .
O O1S 0.44913(16) 0.63401(19) 0.40777(9) 0.0833(5) Uani d 0.536(8) B 1
N N1S 0.4762(4) 0.7912(5) 0.3367(2) 0.0707(15) Uani d 0.536(8) B 1
C C1S 0.4097(4) 0.7432(5) 0.3738(2) 0.0634(15) Uani d 0.536(8) B 1
C C2S 0.2989(2) 0.8268(4) 0.37048(15) 0.0999(10) Uani d 0.536(8) B 1
H H1S 0.293223 0.904700 0.339905 0.150 Uiso calc 0.536(8) B 1
H H2S 0.234527 0.762574 0.357160 0.150 Uiso calc 0.536(8) B 1
H H3S 0.299015 0.865895 0.412316 0.150 Uiso calc 0.536(8) B 1
C C3S 0.4369(3) 0.9272(4) 0.29637(16) 0.1110(11) Uani d 0.536(8) B 1
H H4S 0.492151 0.951005 0.271683 0.167 Uiso calc 0.536(8) B 1
H H5S 0.363604 0.909132 0.267630 0.167 Uiso calc 0.536(8) B 1
H H6S 0.430222 1.006712 0.324457 0.167 Uiso calc 0.536(8) B 1
C C4S 0.5805(3) 0.7081(4) 0.3364(2) 0.1148(12) Uani d 0.536(8) B 1
H H7S 0.621272 0.753693 0.307813 0.172 Uiso calc 0.536(8) B 1
H H8S 0.628586 0.705337 0.379286 0.172 Uiso calc 0.536(8) B 1
H H9S 0.559878 0.610896 0.321895 0.172 Uiso calc 0.536(8) B 1
O O1SA 0.44913(16) 0.63401(19) 0.40777(9) 0.0833(5) Uani d 0.464(8) B 2
N N1SA 0.4034(4) 0.8269(5) 0.3446(2) 0.0649(17) Uani d 0.464(8) B 2
C C1SA 0.4749(4) 0.7183(6) 0.3645(3) 0.0628(17) Uani d 0.464(8) B 2
C C2SA 0.5805(3) 0.7081(4) 0.3364(2) 0.1148(12) Uani d 0.464(8) B 2
H H10S 0.578131 0.784138 0.305225 0.172 Uiso calc 0.464(8) B 2
H H11S 0.648469 0.718398 0.370407 0.172 Uiso calc 0.464(8) B 2
H H12S 0.581462 0.615473 0.315826 0.172 Uiso calc 0.464(8) B 2
C C3SA 0.4369(3) 0.9272(4) 0.29637(16) 0.1110(11) Uani d 0.464(8) B 2
H H13S 0.380184 1.002320 0.284804 0.167 Uiso calc 0.464(8) B 2
H H14S 0.510255 0.970064 0.314987 0.167 Uiso calc 0.464(8) B 2
H H15S 0.441652 0.873150 0.258486 0.167 Uiso calc 0.464(8) B 2
C C4SA 0.2989(2) 0.8268(4) 0.37048(15) 0.0999(10) Uani d 0.464(8) B 2
H H16S 0.251945 0.908935 0.353710 0.150 Uiso calc 0.464(8) B 2
H H17S 0.256497 0.738875 0.357782 0.150 Uiso calc 0.464(8) B 2
H H18S 0.320425 0.832472 0.416762 0.150 Uiso calc 0.464(8) B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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 . . 119.56(10) ?
O1 S1 N3 . . 107.11(11) ?
O2 S1 N3 . . 107.25(11) ?
O1 S1 C15 . . 107.28(10) ?
O2 S1 C15 . . 106.98(9) ?
N3 S1 C15 . . 108.24(9) ?
C1 N1 N2 . . 103.72(17) ?
N1 N2 C3 . . 112.86(15) ?
N1 N2 C12 . . 116.63(16) ?
C3 N2 C12 . . 130.47(17) ?
S1 N3 H1N . . 110.1(18) ?
S1 N3 H2N . . 108.5(19) ?
H1N N3 H2N . . 119.3(17) ?
N1 C1 C2 . . 112.74(19) ?
N1 C1 C4 . . 118.5(2) ?
C2 C1 C4 . . 128.7(2) ?
C3 C2 C1 . . 105.53(18) ?
C3 C2 H2A . . 127.2 ?
C1 C2 H2A . . 127.2 ?
N2 C3 C2 . . 105.14(18) ?
N2 C3 C5 . . 125.55(17) ?
C2 C3 C5 . . 129.17(18) ?
F2A C4 F3A . . 106.2(6) ?
F2 C4 F1 . . 105.5(4) ?
F2 C4 F3 . . 104.2(5) ?
F1 C4 F3 . . 107.7(6) ?
F2A C4 F1A . . 108.8(5) ?
F3A C4 F1A . . 103.2(5) ?
F2A C4 C1 . . 113.8(4) ?
F3A C4 C1 . . 113.0(3) ?
F2 C4 C1 . . 112.5(3) ?
F1 C4 C1 . . 112.3(4) ?
F3 C4 C1 . . 113.9(3) ?
F1A C4 C1 . . 111.2(4) ?
C10 C5 C6 . . 117.7(2) ?
C10 C5 C3 . . 119.25(18) ?
C6 C5 C3 . . 122.89(18) ?
C7 C6 C5 . . 120.77(19) ?
C7 C6 H6A . . 119.6 ?
C5 C6 H6A . . 119.6 ?
C6 C7 C8 . . 121.6(2) ?
C6 C7 H7A . . 119.2 ?
C8 C7 H7A . . 119.2 ?
C7 C8 C9 . . 117.3(2) ?
C7 C8 C11 . . 121.1(2) ?
C9 C8 C11 . . 121.5(2) ?
C10 C9 C8 . . 121.7(2) ?
C10 C9 H9A . . 119.2 ?
C8 C9 H9A . . 119.2 ?
C9 C10 C5 . . 120.9(2) ?
C9 C10 H10A . . 119.6 ?
C5 C10 H10A . . 119.6 ?
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 ?
C13 C12 C17 . . 121.16(17) ?
C13 C12 N2 . . 118.05(17) ?
C17 C12 N2 . . 120.72(16) ?
C12 C13 C14 . . 119.60(19) ?
C12 C13 H13A . . 120.2 ?
C14 C13 H13A . . 120.2 ?
C13 C14 C15 . . 119.62(18) ?
C13 C14 H14A . . 120.2 ?
C15 C14 H14A . . 120.2 ?
C14 C15 C16 . . 120.60(17) ?
C14 C15 S1 . . 119.31(14) ?
C16 C15 S1 . . 120.09(15) ?
C17 C16 C15 . . 119.75(18) ?
C17 C16 H16A . . 120.1 ?
C15 C16 H16A . . 120.1 ?
C12 C17 C16 . . 119.27(17) ?
C12 C17 H17A . . 120.4 ?
C16 C17 H17A . . 120.4 ?
C1S N1S C4S . . 117.4(4) ?
C1S N1S C3S . . 117.4(4) ?
C4S N1S C3S . . 125.2(3) ?
O1S C1S N1S . . 114.3(4) ?
O1S C1S C2S . . 129.4(4) ?
N1S C1S C2S . . 116.3(4) ?
C1S C2S H1S . . 109.5 ?
C1S C2S H2S . . 109.5 ?
H1S C2S H2S . . 109.5 ?
C1S 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 ?
N1S C4S H7S . . 109.5 ?
N1S C4S H8S . . 109.5 ?
H7S C4S H8S . . 109.5 ?
N1S C4S H9S . . 109.5 ?
H7S C4S H9S . . 109.5 ?
H8S C4S H9S . . 109.5 ?
C1SA N1SA C4SA . . 114.9(4) ?
C1SA N1SA C3SA . . 115.4(4) ?
C4SA N1SA C3SA . . 129.6(4) ?
O1SA C1SA N1SA . . 116.0(4) ?
O1SA C1SA C2SA . . 126.8(4) ?
N1SA C1SA C2SA . . 117.2(4) ?
C1SA C2SA H10S . . 109.5 ?
C1SA C2SA H11S . . 109.5 ?
H10S C2SA H11S . . 109.5 ?
C1SA C2SA H12S . . 109.5 ?
H10S C2SA H12S . . 109.5 ?
H11S C2SA H12S . . 109.5 ?
N1SA C3SA H13S . . 109.5 ?
N1SA C3SA H14S . . 109.5 ?
H13S C3SA H14S . . 109.5 ?
N1SA C3SA H15S . . 109.5 ?
H13S C3SA H15S . . 109.5 ?
H14S C3SA H15S . . 109.5 ?
N1SA C4SA H16S . . 109.5 ?
N1SA C4SA H17S . . 109.5 ?
H16S C4SA H17S . . 109.5 ?
N1SA C4SA H18S . . 109.5 ?
H16S C4SA H18S . . 109.5 ?
H17S C4SA H18S . . 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 . 1.4223(16) ?
S1 O2 . 1.4274(16) ?
S1 N3 . 1.599(2) ?
S1 C15 . 1.7747(19) ?
N1 C1 . 1.325(3) ?
N1 N2 . 1.353(2) ?
N2 C3 . 1.370(2) ?
N2 C12 . 1.432(2) ?
N3 H1N . 0.864(9) ?
N3 H2N . 0.865(9) ?
C1 C2 . 1.385(3) ?
C1 C4 . 1.496(3) ?
C2 C3 . 1.378(3) ?
C2 H2A . 0.9300 ?
C3 C5 . 1.463(3) ?
C4 F2A . 1.254(5) ?
C4 F3A . 1.258(5) ?
C4 F2 . 1.261(4) ?
C4 F1 . 1.270(5) ?
C4 F3 . 1.285(6) ?
C4 F1A . 1.286(5) ?
C5 C10 . 1.386(3) ?
C5 C6 . 1.392(3) ?
C6 C7 . 1.371(3) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.383(3) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.384(3) ?
C8 C11 . 1.510(4) ?
C9 C10 . 1.371(3) ?
C9 H9A . 0.9300 ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C13 . 1.376(3) ?
C12 C17 . 1.379(3) ?
C13 C14 . 1.380(3) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.380(3) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.383(3) ?
C16 C17 . 1.381(3) ?
C16 H16A . 0.9300 ?
C17 H17A . 0.9300 ?
O1S C1S . 1.264(5) ?
N1S C1S . 1.318(5) ?
N1S C4S . 1.464(5) ?
N1S C3S . 1.529(5) ?
C1S C2S . 1.519(5) ?
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 ?
O1SA C1SA . 1.295(5) ?
N1SA C1SA . 1.320(6) ?
N1SA C4SA . 1.477(5) ?
N1SA C3SA . 1.502(5) ?
C1SA C2SA . 1.519(5) ?
C2SA H10S . 0.9600 ?
C2SA H11S . 0.9600 ?
C2SA H12S . 0.9600 ?
C3SA H13S . 0.9600 ?
C3SA H14S . 0.9600 ?
C3SA H15S . 0.9600 ?
C4SA H16S . 0.9600 ?
C4SA H17S . 0.9600 ?
C4SA H18S . 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 O1Sa . 0.864(9) 2.056(13) 2.894(3) 163(2) yes
N3 H2N O1Sa 3_666 0.865(9) 2.084(13) 2.920(3) 162(3) 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 . . . . 0.5(2) ?
C1 N1 N2 C12 . . . . -177.59(17) ?
N2 N1 C1 C2 . . . . 0.1(2) ?
N2 N1 C1 C4 . . . . -178.8(2) ?
N1 C1 C2 C3 . . . . -0.6(3) ?
C4 C1 C2 C3 . . . . 178.1(2) ?
N1 N2 C3 C2 . . . . -0.9(2) ?
C12 N2 C3 C2 . . . . 176.86(19) ?
N1 N2 C3 C5 . . . . 175.06(18) ?
C12 N2 C3 C5 . . . . -7.2(3) ?
C1 C2 C3 N2 . . . . 0.9(2) ?
C1 C2 C3 C5 . . . . -174.9(2) ?
N1 C1 C4 F2A . . . . 59.7(11) ?
C2 C1 C4 F2A . . . . -119.0(11) ?
N1 C1 C4 F3A . . . . -61.5(7) ?
C2 C1 C4 F3A . . . . 119.8(7) ?
N1 C1 C4 F2 . . . . 122.4(5) ?
C2 C1 C4 F2 . . . . -56.3(6) ?
N1 C1 C4 F1 . . . . -118.7(9) ?
C2 C1 C4 F1 . . . . 62.6(9) ?
N1 C1 C4 F3 . . . . 4.0(8) ?
C2 C1 C4 F3 . . . . -174.7(8) ?
N1 C1 C4 F1A . . . . -177.1(9) ?
C2 C1 C4 F1A . . . . 4.2(10) ?
N2 C3 C5 C10 . . . . 149.9(2) ?
C2 C3 C5 C10 . . . . -35.1(3) ?
N2 C3 C5 C6 . . . . -34.5(3) ?
C2 C3 C5 C6 . . . . 140.5(2) ?
C10 C5 C6 C7 . . . . -0.7(3) ?
C3 C5 C6 C7 . . . . -176.33(18) ?
C5 C6 C7 C8 . . . . 1.2(3) ?
C6 C7 C8 C9 . . . . -0.8(3) ?
C6 C7 C8 C11 . . . . 179.6(2) ?
C7 C8 C9 C10 . . . . -0.1(4) ?
C11 C8 C9 C10 . . . . 179.5(3) ?
C8 C9 C10 C5 . . . . 0.6(4) ?
C6 C5 C10 C9 . . . . -0.2(3) ?
C3 C5 C10 C9 . . . . 175.6(2) ?
N1 N2 C12 C13 . . . . -50.1(3) ?
C3 N2 C12 C13 . . . . 132.2(2) ?
N1 N2 C12 C17 . . . . 126.8(2) ?
C3 N2 C12 C17 . . . . -50.9(3) ?
C17 C12 C13 C14 . . . . -0.3(3) ?
N2 C12 C13 C14 . . . . 176.6(2) ?
C12 C13 C14 C15 . . . . -0.2(4) ?
C13 C14 C15 C16 . . . . 0.7(3) ?
C13 C14 C15 S1 . . . . -178.95(18) ?
O1 S1 C15 C14 . . . . 20.1(2) ?
O2 S1 C15 C14 . . . . 149.50(18) ?
N3 S1 C15 C14 . . . . -95.2(2) ?
O1 S1 C15 C16 . . . . -159.56(17) ?
O2 S1 C15 C16 . . . . -30.12(19) ?
N3 S1 C15 C16 . . . . 85.17(18) ?
C14 C15 C16 C17 . . . . -0.6(3) ?
S1 C15 C16 C17 . . . . 179.03(15) ?
C13 C12 C17 C16 . . . . 0.4(3) ?
N2 C12 C17 C16 . . . . -176.44(18) ?
C15 C16 C17 C12 . . . . 0.0(3) ?
C4S N1S C1S O1S . . . . 4.0(6) ?
C3S N1S C1S O1S . . . . -177.4(3) ?
C4S N1S C1S C2S . . . . -176.8(4) ?
C3S N1S C1S C2S . . . . 1.8(6) ?
C4SA N1SA C1SA O1SA . . . . -5.6(6) ?
C3SA N1SA C1SA O1SA . . . . 177.7(4) ?
C4SA N1SA C1SA C2SA . . . . 176.6(4) ?
C3SA N1SA C1SA C2SA . . . . -0.1(6) ?

_cod_database_fobs_code 2022172
