#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:31:23 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240096.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_7240096
loop_
_publ_author_name
'El-Emam, Ali A.'
'Saveeth Kumar, Elangovan'
'Janani, Krishnakumar'
'Al-Wahaibi, Lamya H.'
'Blacque, Olivier'
'El-Awady, Mohamed I.'
'Al-Shaalan, Nora H.'
'Percino, M. Judith'
'Thamotharan, Subbiah'
_publ_section_title
;
 Quantitative assessment of the nature of noncovalent interactions in
 N-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights
 from crystallographic and QTAIM analysis
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              9840
_journal_page_last               9853
_journal_paper_doi               10.1039/D0RA00733A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C18 H20 Br N3 S'
_chemical_formula_sum            'C18 H20 Br N3 S'
_chemical_formula_weight         390.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-14 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                110.417(2)
_cell_angle_beta                 95.240(2)
_cell_angle_gamma                93.613(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7648(2)
_cell_length_b                   11.4551(2)
_cell_length_c                   11.4985(2)
_cell_measurement_reflns_used    12771
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      78.8960
_cell_measurement_theta_min      4.0940
_cell_volume                     827.26(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -124.00 -38.00   0.50    0.25    --  -51.56 -57.00 120.00  172
  2  ω   -127.00 -82.00   0.50    0.25    --  -51.56 -99.00-180.00   90
  3  ω   -127.00 -82.00   0.50    0.25    --  -51.56 -99.00 120.00   90
  4  ω    -92.00  -9.00   0.50    0.25    --  -51.56 125.00-180.00  166
  5  ω    -27.00  26.00   0.50    0.25    --   51.56 -19.00 -60.00  106
  6  ω   -157.00 -71.00   0.50    0.25    --  -86.25 -61.00  60.00  172
  7  ω     35.00 105.00   0.50    0.25    --  107.75 -77.00 -90.00  140
  8  ω     99.00 178.00   0.50    0.25    --  107.75 111.00 150.00  158
  9  ω     93.00 178.00   0.50    0.25    --  107.75  61.00-120.00  170
 10  ω     31.00 112.00   0.50    0.25    --  107.75-111.00-150.00  162
 11  ω     86.00 178.00   0.50    0.25    --  107.75  77.00 -90.00  184
 12  ω     37.00  71.00   0.50    0.25    --  107.75 -61.00  30.00   68
 13  ω     31.00 112.00   0.50    0.25    --  107.75-111.00 120.00  162
 14  ω     31.00 112.00   0.50    0.25    --  107.75-111.00  90.00  162
 15  ω     37.00  71.00   0.50    0.25    --  107.75 -61.00 150.00   68
 16  ω     35.00 105.00   0.50    0.25    --  107.75 -77.00-150.00  140
 17  ω     37.00  71.00   0.50    0.25    --  107.75 -61.00  60.00   68
 18  ω     37.00  71.00   0.50    0.25    --  107.75 -61.00  90.00   68
 19  ω     30.00 124.00   0.50    0.25    --   51.56  77.00 -60.00  188
 20  ω     42.00 128.00   0.50    0.25    --   51.56  38.00-120.00  172
 21  ω   -120.00 -94.00   0.50    0.25    --  -54.56 -38.00  30.00   52
 22  ω    -76.00 -48.00   0.50    0.25    --  -54.56 -38.00  30.00   56
 23  ω    -37.00  -3.00   0.50    0.25    --  -54.56  38.00-180.00   68
 24  ω   -115.00 -82.00   0.50    0.25    --  -86.25-111.00 -30.00   66
 25  ω   -157.00-131.00   0.50    0.25    --  -86.25-111.00 -30.00   52
 26  ω     51.00  77.00   0.50    0.25    --  107.75 -77.00 150.00   52
 27  ω     37.00  63.00   0.50    0.25    --  107.75 -61.00-150.00   52
 28  ω     39.00  71.00   0.50    0.25    --  107.75 -61.00 -30.00   64
 29  ω     78.00 109.00   0.50    0.25    --  107.75-111.00  30.00   62
 30  ω     34.00  60.00   0.50    0.25    --  107.75-111.00  30.00   52
 31  ω    129.00 177.00   0.50    0.25    --  107.75  77.00 120.00   96
 32  ω     75.00 105.00   0.50    0.25    --  107.75 -94.00-150.00   60
 33  ω     75.00 108.00   0.50    0.25    --  107.75 -94.00 120.00   66
 34  ω    109.00 135.00   0.50    0.25    --  107.75  15.00-180.00   52
 35  ω     36.00  71.00   0.50    0.25    --  107.75 -94.00-150.00   70
 36  ω    137.00 163.00   0.50    0.25    --  107.75  15.00-180.00   52
 37  ω     86.00 117.00   0.50    0.25    --  107.75  77.00 120.00   62
 38  ω     32.00  68.00   0.50    0.25    --  107.75-111.00 -30.00   72
 39  ω     82.00 107.00   0.50    0.25    --  107.75-111.00 -30.00   50
 40  ω    121.00 172.00   0.50    0.25    --  107.75  15.00  60.00  102
 41  ω     87.00 113.00   0.50    0.25    --  107.75-112.00 -16.91   52
 42  ω    110.00 135.00   0.50    0.25    --  107.75 111.00 -60.00   50
 43  ω     31.00  81.00   0.50    0.25    --  107.75-112.00 -16.91  100
 44  ω   -127.00 -33.00   0.50    0.25    --  -54.56 -77.00-150.00  188
 45  ω   -127.00 -44.00   0.50    0.25    --  -54.56 -77.00 120.00  166
 46  ω   -127.00 -41.00   0.50    0.25    --  -54.56 -57.00   0.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0363154000
_diffrn_orient_matrix_UB_12      0.1349992000
_diffrn_orient_matrix_UB_13      0.0123138000
_diffrn_orient_matrix_UB_21      0.2174866000
_diffrn_orient_matrix_UB_22      0.0247806000
_diffrn_orient_matrix_UB_23      -0.0218877000
_diffrn_orient_matrix_UB_31      -0.0650032000
_diffrn_orient_matrix_UB_32      -0.0443715000
_diffrn_orient_matrix_UB_33      -0.1418147000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14178
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         4.133
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.574
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0234
_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)+(0.0324P)²+0.3959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3269
_reflns_number_total             3385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra00733a2.cif
_cod_data_source_block           emam06
_cod_depositor_comments
'Adding full bibliography for 7240094--7240096.cif.'
_cod_database_code               7240096
_shelx_shelxl_version_number     2018/3
_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_max   0.711
_shelx_estimated_absorpt_t_min   0.361
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C13(H13), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,
 H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
;
loop_
_space_group_symop_operation_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_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
Br1 Br 0.83080(3) 0.90939(2) 0.06280(2) 0.03484(7) Uani 1 1 d . . . . .
C1 C 0.6416(2) 0.91064(15) 0.17562(15) 0.0281(3) Uani 1 1 d . . . . .
C2 C 0.6782(3) 0.85476(18) 0.26281(19) 0.0402(4) Uani 1 1 d . . . . .
H2 H 0.797804 0.816399 0.266985 0.048 Uiso 1 1 calc R . . . .
C3 C 0.5393(3) 0.85483(19) 0.34450(19) 0.0426(5) Uani 1 1 d . . . . .
H3 H 0.564356 0.816671 0.404934 0.051 Uiso 1 1 calc R . . . .
C4 C 0.3637(3) 0.91041(15) 0.33842(15) 0.0287(3) Uani 1 1 d . . . . .
C5 C 0.3326(2) 0.96962(15) 0.25186(15) 0.0277(3) Uani 1 1 d . . . . .
H5 H 0.215566 1.010715 0.249112 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4703(2) 0.96913(15) 0.17009(14) 0.0275(3) Uani 1 1 d . . . . .
H6 H 0.447382 1.008644 0.110587 0.033 Uiso 1 1 calc R . . . .
C7 C 0.1853(3) 0.85647(15) 0.49791(15) 0.0291(3) Uani 1 1 d . . . . .
C8 C 0.1634(2) 0.73985(14) 0.63542(14) 0.0249(3) Uani 1 1 d . . . . .
C9 C 0.1911(2) 0.65911(14) 0.71389(14) 0.0236(3) Uani 1 1 d . . . . .
C10 C 0.2181(3) 0.52365(14) 0.63222(15) 0.0301(3) Uani 1 1 d . . . . .
H10A H 0.100522 0.488242 0.568475 0.036 Uiso 1 1 calc R . . . .
H10B H 0.337552 0.523089 0.588350 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2423(3) 0.44329(15) 0.71399(16) 0.0320(3) Uani 1 1 d . . . . .
H11 H 0.257361 0.355313 0.659914 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4281(3) 0.49572(17) 0.80901(17) 0.0354(4) Uani 1 1 d . . . . .
H12A H 0.547511 0.494570 0.765006 0.043 Uiso 1 1 calc R . . . .
H12B H 0.446189 0.443407 0.861149 0.043 Uiso 1 1 calc R . . . .
C13 C 0.4038(3) 0.63023(17) 0.89186(16) 0.0336(4) Uani 1 1 d . . . . .
H13 H 0.525120 0.664901 0.954377 0.040 Uiso 1 1 calc R . . . .
C14 C 0.3777(3) 0.71189(16) 0.81119(16) 0.0311(3) Uani 1 1 d . . . . .
H14A H 0.497257 0.713156 0.767863 0.037 Uiso 1 1 calc R . . . .
H14B H 0.363028 0.798887 0.865151 0.037 Uiso 1 1 calc R . . . .
C15 C 0.0588(3) 0.44431(16) 0.78295(17) 0.0352(4) Uani 1 1 d . . . . .
H15A H -0.061831 0.408920 0.721683 0.042 Uiso 1 1 calc R . . . .
H15B H 0.074642 0.391936 0.835189 0.042 Uiso 1 1 calc R . . . .
C16 C 0.0346(3) 0.57862(17) 0.86544(17) 0.0329(4) Uani 1 1 d . . . . .
H16 H -0.085190 0.579182 0.910448 0.039 Uiso 1 1 calc R . . . .
C17 C 0.0073(2) 0.65832(16) 0.78297(16) 0.0308(3) Uani 1 1 d . . . . .
H17A H -0.113227 0.623629 0.721529 0.037 Uiso 1 1 calc R . . . .
H17B H -0.011422 0.745075 0.835585 0.037 Uiso 1 1 calc R . . . .
C18 C 0.2203(3) 0.63148(17) 0.96042(16) 0.0362(4) Uani 1 1 d . . . . .
H18A H 0.236806 0.580356 1.013876 0.043 Uiso 1 1 calc R . . . .
H18B H 0.205405 0.718287 1.014763 0.043 Uiso 1 1 calc R . . . .
N1 N 0.2139(2) 0.91536(14) 0.41582(14) 0.0355(3) Uani 1 1 d . . . . .
H1 H 0.133(3) 0.967(2) 0.418(2) 0.045(6) Uiso 1 1 d . . . . .
N2 N 0.0319(2) 0.87837(14) 0.56178(15) 0.0376(4) Uani 1 1 d . . . . .
N3 N 0.0213(2) 0.81100(13) 0.64046(14) 0.0328(3) Uani 1 1 d . . . . .
S1 S 0.32987(6) 0.74907(3) 0.52987(3) 0.02671(9) 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 0.0181 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'
Br Br -0.6763 1.2805 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0481
0 1 0 0.0574
0 0 -1 0.0492
0 0 1 0.0328
-1 2 -5 0.0422
2 1 -2 0.1122
2 1 1 0.1036
3 -5 2 0.0723
2 -2 -1 0.0839
2 -2 1 0.0773
-3 2 -5 0.0978
0 -5 4 0.0494
0 1 -1 0.0451
-3 -5 3 0.0981
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
C2 C1 Br1 119.65(12) . . ?
C2 C1 C6 120.88(15) . . ?
C6 C1 Br1 119.47(12) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.62(16) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.39(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.96(15) . . ?
C3 C4 N1 125.01(14) . . ?
C5 C4 N1 116.00(14) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.69(14) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.41(14) . . ?
C5 C6 H6 120.3 . . ?
N1 C7 S1 127.31(12) . . ?
N2 C7 N1 119.46(14) . . ?
N2 C7 S1 113.22(11) . . ?
C9 C8 S1 122.30(11) . . ?
N3 C8 C9 124.60(14) . . ?
N3 C8 S1 113.07(11) . . ?
C8 C9 C10 111.11(12) . . ?
C8 C9 C14 110.09(13) . . ?
C8 C9 C17 109.35(12) . . ?
C10 C9 C14 108.32(13) . . ?
C17 C9 C10 109.08(13) . . ?
C17 C9 C14 108.85(13) . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C9 109.99(13) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11 109.3 . . ?
C12 C11 C10 109.36(14) . . ?
C12 C11 H11 109.3 . . ?
C12 C11 C15 109.46(14) . . ?
C15 C11 C10 110.04(13) . . ?
C15 C11 H11 109.3 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C11 C12 C13 109.08(13) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C12 C13 H13 109.3 . . ?
C12 C13 C14 109.94(14) . . ?
C14 C13 H13 109.3 . . ?
C18 C13 C12 109.70(14) . . ?
C18 C13 H13 109.3 . . ?
C18 C13 C14 109.13(14) . . ?
C9 C14 H14A 109.7 . . ?
C9 C14 H14B 109.7 . . ?
C13 C14 C9 109.89(13) . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C11 C15 H15A 109.8 . . ?
C11 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C11 109.54(13) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C15 C16 H16 109.5 . . ?
C15 C16 C17 109.18(14) . . ?
C17 C16 H16 109.5 . . ?
C18 C16 C15 109.23(14) . . ?
C18 C16 H16 109.5 . . ?
C18 C16 C17 109.97(14) . . ?
C9 C17 C16 110.09(13) . . ?
C9 C17 H17A 109.6 . . ?
C9 C17 H17B 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.2 . . ?
C13 C18 H18A 109.8 . . ?
C13 C18 H18B 109.8 . . ?
C16 C18 C13 109.59(14) . . ?
C16 C18 H18A 109.8 . . ?
C16 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C4 N1 H1 116.1(16) . . ?
C7 N1 C4 131.10(14) . . ?
C7 N1 H1 112.6(16) . . ?
C7 N2 N3 112.85(13) . . ?
C8 N3 N2 113.54(13) . . ?
C7 S1 C8 87.31(7) . . ?
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
Br1 C1 1.9009(16) . ?
C1 C2 1.378(2) . ?
C1 C6 1.382(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(2) . ?
C4 C5 1.395(2) . ?
C4 N1 1.400(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9500 . ?
C7 N1 1.358(2) . ?
C7 N2 1.312(2) . ?
C7 S1 1.7341(15) . ?
C8 C9 1.5093(19) . ?
C8 N3 1.291(2) . ?
C8 S1 1.7540(15) . ?
C9 C10 1.541(2) . ?
C9 C14 1.544(2) . ?
C9 C17 1.536(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.527(2) . ?
C11 C15 1.532(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.531(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.537(2) . ?
C13 C18 1.528(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.536(2) . ?
C16 C18 1.526(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N1 H1 0.83(2) . ?
N2 N3 1.3825(18) . ?
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
C3 H3 S1 0.95 2.49 3.1867(18) 129.8 . yes
N1 H1 N2 0.83(2) 2.10(2) 2.9264(19) 170(2) 2_576 yes
