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#$Date: 2022-10-21 12:32:50 +0300 (Fri, 21 Oct 2022) $
#$Revision: 278711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105944.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_8105944
loop_
_publ_author_name
'Alotaibi, Mohammad Hayal'
'Abdel-Wahab, Bakr F.'
'Aldosari, Obaid Fahad'
'Hegazy, Amany S.'
'Kariuki, Benson M.'
'El-Hiti, Gamal A.'
_publ_section_title
;
 The crystal structure of
 N-(7-(4-fluorobenzylidene)-3-(4-fluorophenyl)-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbonothioyl)benzamide,
 C28H23F2N3OS
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1083
_journal_page_last               1085
_journal_paper_doi               10.1515/ncrs-2019-0281
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C28 H23 F2 N3 O S'
_chemical_formula_sum            'C28 H23 F2 N3 O S'
_chemical_formula_weight         487.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 105.317(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.3481(8)
_cell_length_b                   10.2647(4)
_cell_length_c                   23.6975(11)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5780
_cell_measurement_theta_min      3.0590
_cell_volume                     4773.8(4)
_computing_cell_refinement       'CrysAlis PRO [1]'
_computing_data_collection       'CrysAlis PRO [1]'
_computing_data_reduction        'CrysAlis PRO [1]'
_computing_molecular_graphics    'WinGX and ORTEP-3[4]'
_computing_publication_material  'WinGX and ORTEP-3[4]'
_computing_structure_refinement  'SHELXL [3]'
_computing_structure_solution    'SHELXS [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39559
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.666
_diffrn_reflns_theta_min         3.028
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.00082(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0489
_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)+(0.0594P)²+2.3944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3722
_reflns_number_total             6270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0281_suppl.cif
_cod_data_source_block           bmk1742
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               8105944
_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   0.954
_shelx_estimated_absorpt_t_max   0.979
_publcif_funding_html
;
<span class="funder">
<span class="fundref-name" data-id="">Deanship of Scientific Research
 at Majmaah University</span>
<span class="fundref-subname" data-id=""></span>
<span class="fundref-grant"></span>.
</span>
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.29286(13) -0.5248(3) 0.24724(15) 0.1024(9) Uani 1 1 d . . . . .
C2 C 0.30439(13) -0.3979(3) 0.25847(12) 0.0997(8) Uani 1 1 d . . . . .
H2 H 0.303263 -0.362985 0.294425 0.120 Uiso 1 1 calc R U . . .
C3 C 0.31807(12) -0.3193(3) 0.21515(11) 0.0848(6) Uani 1 1 d . . . . .
H3 H 0.326086 -0.230924 0.222449 0.102 Uiso 1 1 calc R U . . .
C4 C 0.32004(10) -0.3690(2) 0.16194(10) 0.0709(5) Uani 1 1 d . . . . .
C5 C 0.30884(14) -0.5001(2) 0.15249(13) 0.0966(8) Uani 1 1 d . . . . .
H5 H 0.310596 -0.536500 0.116986 0.116 Uiso 1 1 calc R U . . .
C6 C 0.29482(16) -0.5791(3) 0.19591(17) 0.1128(10) Uani 1 1 d . . . . .
H6 H 0.286958 -0.667787 0.189478 0.135 Uiso 1 1 calc R U . . .
C7 C 0.33851(10) -0.28349(19) 0.11630(9) 0.0673(5) Uani 1 1 d . . . . .
H7 H 0.334939 -0.333695 0.080434 0.081 Uiso 1 1 calc R U . . .
C8 C 0.41031(9) -0.2236(2) 0.13749(9) 0.0687(5) Uani 1 1 d . . . . .
H8 H 0.426561 -0.237276 0.179833 0.082 Uiso 1 1 calc R U . . .
C9 C 0.39820(9) -0.08113(19) 0.12669(9) 0.0656(5) Uani 1 1 d . . . . .
C10 C 0.45453(9) 0.0119(2) 0.13546(9) 0.0672(5) Uani 1 1 d . . . . .
C11 C 0.52028(10) -0.0441(2) 0.12734(11) 0.0796(6) Uani 1 1 d . . . . .
H11A H 0.558128 0.000816 0.153653 0.095 Uiso 1 1 calc R U . . .
H11B H 0.522371 -0.025831 0.087694 0.095 Uiso 1 1 calc R U . . .
C12 C 0.52988(10) -0.1910(2) 0.13815(11) 0.0801(6) Uani 1 1 d . . . . .
H12A H 0.566937 -0.221034 0.122779 0.096 Uiso 1 1 calc R U . . .
H12B H 0.542544 -0.207232 0.179959 0.096 Uiso 1 1 calc R U . . .
C13 C 0.46581(10) -0.2688(2) 0.10973(10) 0.0767(6) Uani 1 1 d . . . . .
H13A H 0.452123 -0.253247 0.067875 0.092 Uiso 1 1 calc R U . . .
H13B H 0.474220 -0.361245 0.116397 0.092 Uiso 1 1 calc R U . . .
C14 C 0.22965(9) -0.16202(18) 0.07109(9) 0.0630(5) Uani 1 1 d . . . . .
C15 C 0.14029(8) 0.00507(18) 0.03167(9) 0.0616(5) Uani 1 1 d . . . . .
C16 C 0.1329(3) 0.1480(3) 0.0181(3) 0.061(2) Uani 0.521(5) 1 d DG U P A 1
C17 C 0.0671(2) 0.1981(6) 0.0045(4) 0.064(2) Uani 0.521(5) 1 d DG U P A 1
H17 H 0.030541 0.143861 0.004547 0.076 Uiso 0.521(5) 1 calc R U P A 1
C18 C 0.05606(16) 0.3294(6) -0.0090(3) 0.081(4) Uani 0.521(5) 1 d DG U P A 1
H18 H 0.012057 0.362997 -0.018094 0.097 Uiso 0.521(5) 1 calc R U P A 1
C19 C 0.1107(2) 0.4106(4) -0.0090(2) 0.0849(16) Uani 0.521(5) 1 d DG U P A 1
H19 H 0.103339 0.498396 -0.018125 0.102 Uiso 0.521(5) 1 calc R U P A 1
C20 C 0.17651(17) 0.3604(3) 0.0045(2) 0.0951(17) Uani 0.521(5) 1 d DG U P A 1
H20 H 0.213106 0.414661 0.004487 0.114 Uiso 0.521(5) 1 calc R U P A 1
C21 C 0.18759(17) 0.2291(3) 0.0181(2) 0.0785(14) Uani 0.521(5) 1 d DG U P A 1
H21 H 0.231592 0.195525 0.027129 0.094 Uiso 0.521(5) 1 calc R U P A 1
C16A C 0.1313(3) 0.1489(5) 0.0294(4) 0.0619(19) Uani 0.479(5) 1 d D U P A 2
C17A C 0.0700(3) 0.1954(8) -0.0060(5) 0.067(2) Uani 0.479(5) 1 d D U P A 2
H17A H 0.038356 0.137217 -0.027968 0.080 Uiso 0.479(5) 1 calc R U P A 2
C18A C 0.0557(3) 0.3266(8) -0.0090(4) 0.081(4) Uani 0.479(5) 1 d D U P A 2
H18A H 0.014729 0.356630 -0.033024 0.097 Uiso 0.479(5) 1 calc R U P A 2
C19A C 0.1018(3) 0.4130(5) 0.0235(3) 0.0840(17) Uani 0.479(5) 1 d D U P A 2
H19A H 0.091479 0.501391 0.022123 0.101 Uiso 0.479(5) 1 calc R U P A 2
C20A C 0.1631(2) 0.3696(4) 0.0580(3) 0.0930(19) Uani 0.479(5) 1 d D U P A 2
H20A H 0.194948 0.428809 0.078834 0.112 Uiso 0.479(5) 1 calc R U P A 2
C21A C 0.1774(2) 0.2374(4) 0.0616(3) 0.0762(15) Uani 0.479(5) 1 d D U P A 2
H21A H 0.218433 0.208039 0.085959 0.091 Uiso 0.479(5) 1 calc R U P A 2
C22 C 0.44478(10) 0.1351(2) 0.15006(9) 0.0687(5) Uani 1 1 d . . . . .
H22 H 0.400694 0.153165 0.152123 0.082 Uiso 1 1 calc R U . . .
C23 C 0.49145(10) 0.2462(2) 0.16333(8) 0.0669(5) Uani 1 1 d . . . . .
C24 C 0.47536(12) 0.3456(2) 0.19732(9) 0.0787(6) Uani 1 1 d . . . . .
H24 H 0.435538 0.339254 0.209383 0.094 Uiso 1 1 calc R U . . .
C25 C 0.51670(14) 0.4534(2) 0.21371(11) 0.0895(7) Uani 1 1 d . . . . .
H25 H 0.505255 0.518707 0.236592 0.107 Uiso 1 1 calc R U . . .
C26 C 0.57466(13) 0.4613(2) 0.19542(11) 0.0864(7) Uani 1 1 d . . . . .
C27 C 0.59160(11) 0.3698(2) 0.16056(11) 0.0842(6) Uani 1 1 d . . . . .
H27 H 0.630873 0.379194 0.147888 0.101 Uiso 1 1 calc R U . . .
C28 C 0.55015(10) 0.2624(2) 0.14399(10) 0.0762(6) Uani 1 1 d . . . . .
H28 H 0.561429 0.200044 0.119646 0.091 Uiso 1 1 calc R U . . .
N1 N 0.29616(7) -0.16351(15) 0.10253(7) 0.0657(4) Uani 1 1 d . . . . .
N2 N 0.33473(7) -0.04890(15) 0.10742(7) 0.0660(4) Uani 1 1 d . . . . .
N3 N 0.20597(7) -0.03631(15) 0.05803(7) 0.0664(4) Uani 1 1 d . . . . .
H3A H 0.236086 0.024224 0.067574 0.080 Uiso 1 1 calc R U . . .
O1 O 0.09265(7) -0.06788(14) 0.01683(8) 0.0878(5) Uani 1 1 d . . . . .
S1 S 0.18611(3) -0.29703(5) 0.05185(3) 0.0797(2) Uani 1 1 d . . . . .
F1 F 0.27951(10) -0.6031(2) 0.28933(9) 0.1500(8) Uani 1 1 d . . . . .
F2 F 0.61599(8) 0.56611(15) 0.21233(8) 0.1208(6) Uani 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'
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'
F F 0.0171 0.0103 '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
C2 C1 C6 122.4(3) . .
C2 C1 F1 119.1(3) . .
C6 C1 F1 118.5(3) . .
C1 C2 C3 118.5(3) . .
C1 C2 H2 120.8 . .
C3 C2 H2 120.8 . .
C4 C3 C2 121.6(3) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 118.1(2) . .
C3 C4 C7 121.0(2) . .
C5 C4 C7 120.9(2) . .
C4 C5 C6 120.4(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 119.0(3) . .
C1 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
N1 C7 C4 113.40(16) . .
N1 C7 C8 100.69(15) . .
C4 C7 C8 112.99(16) . .
N1 C7 H7 109.8 . .
C4 C7 H7 109.8 . .
C8 C7 H7 109.8 . .
C9 C8 C13 109.37(17) . .
C9 C8 C7 103.59(15) . .
C13 C8 C7 119.05(19) . .
C9 C8 H8 108.1 . .
C13 C8 H8 108.1 . .
C7 C8 H8 108.1 . .
N2 C9 C10 123.68(18) . .
N2 C9 C8 114.51(17) . .
C10 C9 C8 121.77(17) . .
C22 C10 C9 119.25(18) . .
C22 C10 C11 125.95(19) . .
C9 C10 C11 114.80(18) . .
C10 C11 C12 115.45(18) . .
C10 C11 H11A 108.4 . .
C12 C11 H11A 108.4 . .
C10 C11 H11B 108.4 . .
C12 C11 H11B 108.4 . .
H11A C11 H11B 107.5 . .
C13 C12 C11 112.61(18) . .
C13 C12 H12A 109.1 . .
C11 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
C11 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C8 C13 C12 107.18(18) . .
C8 C13 H13A 110.3 . .
C12 C13 H13A 110.3 . .
C8 C13 H13B 110.3 . .
C12 C13 H13B 110.3 . .
H13A C13 H13B 108.5 . .
N1 C14 N3 111.71(16) . .
N1 C14 S1 121.84(14) . .
N3 C14 S1 126.45(14) . .
O1 C15 N3 123.30(18) . .
O1 C15 C16A 121.7(3) . .
N3 C15 C16A 114.6(3) . .
O1 C15 C16 121.3(2) . .
N3 C15 C16 115.3(2) . .
C17 C16 C21 120.0 . .
C17 C16 C15 116.6(3) . .
C21 C16 C15 123.4(3) . .
C16 C17 C18 120.0 . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
C21A C16A C17A 118.6(4) . .
C21A C16A C15 125.0(5) . .
C17A C16A C15 116.4(5) . .
C18A C17A C16A 120.7(5) . .
C18A C17A H17A 119.7 . .
C16A C17A H17A 119.7 . .
C19A C18A C17A 120.1(4) . .
C19A C18A H18A 119.9 . .
C17A C18A H18A 119.9 . .
C18A C19A C20A 120.2(4) . .
C18A C19A H19A 119.9 . .
C20A C19A H19A 119.9 . .
C19A C20A C21A 119.9(4) . .
C19A C20A H20A 120.1 . .
C21A C20A H20A 120.1 . .
C16A C21A C20A 120.5(4) . .
C16A C21A H21A 119.8 . .
C20A C21A H21A 119.8 . .
C10 C22 C23 131.22(19) . .
C10 C22 H22 114.4 . .
C23 C22 H22 114.4 . .
C24 C23 C28 117.0(2) . .
C24 C23 C22 117.20(19) . .
C28 C23 C22 125.8(2) . .
C25 C24 C23 122.1(2) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C26 C25 C24 118.2(2) . .
C26 C25 H25 120.9 . .
C24 C25 H25 120.9 . .
C27 C26 F2 119.4(2) . .
C27 C26 C25 122.3(2) . .
F2 C26 C25 118.3(2) . .
C26 C27 C28 119.5(2) . .
C26 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C27 C28 C23 120.8(2) . .
C27 C28 H28 119.6 . .
C23 C28 H28 119.6 . .
C14 N1 N2 119.31(15) . .
C14 N1 C7 124.27(16) . .
N2 N1 C7 113.40(14) . .
C9 N2 N1 107.42(15) . .
C14 N3 C15 128.68(16) . .
C14 N3 H3A 115.7 . .
C15 N3 H3A 115.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.339(4) .
C1 C6 1.348(4) .
C1 F1 1.363(3) .
C2 C3 1.390(3) .
C2 H2 0.9300 .
C3 C4 1.370(3) .
C3 H3 0.9300 .
C4 C5 1.373(3) .
C4 C7 1.515(3) .
C5 C6 1.397(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N1 1.489(2) .
C7 C8 1.542(3) .
C7 H7 0.9800 .
C8 C9 1.494(3) .
C8 C13 1.522(3) .
C8 H8 0.9800 .
C9 N2 1.294(2) .
C9 C10 1.464(3) .
C10 C22 1.340(3) .
C10 C11 1.514(3) .
C11 C12 1.534(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.525(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N1 1.362(2) .
C14 N3 1.384(2) .
C14 S1 1.6431(19) .
C15 O1 1.202(2) .
C15 N3 1.384(2) .
C15 C16A 1.487(6) .
C15 C16 1.501(4) .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C17 H17 0.9300 .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 H21 0.9300 .
C16A C21A 1.383(6) .
C16A C17A 1.391(6) .
C17A C18A 1.375(6) .
C17A H17A 0.9300 .
C18A C19A 1.369(6) .
C18A H18A 0.9300 .
C19A C20A 1.373(6) .
C19A H19A 0.9300 .
C20A C21A 1.386(5) .
C20A H20A 0.9300 .
C21A H21A 0.9300 .
C22 C23 1.464(3) .
C22 H22 0.9300 .
C23 C24 1.391(3) .
C23 C28 1.398(3) .
C24 C25 1.382(3) .
C24 H24 0.9300 .
C25 C26 1.362(4) .
C25 H25 0.9300 .
C26 C27 1.354(3) .
C26 F2 1.359(3) .
C27 C28 1.380(3) .
C27 H27 0.9300 .
C28 H28 0.9300 .
N1 N2 1.402(2) .
N3 H3A 0.8600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C27 H27 S1 0.93 2.92 3.676(3) 139.7 6_655 yes
C17 H17 O1 0.93 2.55 3.427(3) 158.4 5 yes
N3 H3A N2 0.86 2.12 2.575(2) 112.8 . yes
