##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-08-14
_journal_date_accepted     2007-09-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue     10
_journal_page_first     o4005
_journal_page_last     o4006
_journal_paper_category     QO
_journal_coeditor_code     BT2481
_publ_contact_author_name     'Jasinski, Jerry P.'
_publ_contact_author_address
;
Department of Chemistry
Keene State College
229 Main Street
Keene, New Hampshire 03435-2001
USA
;
_publ_contact_author_email     jjasinski@keene.edu
_publ_contact_author_fax     '603 358-2987'
_publ_contact_author_phone     '603 358-2563'
_publ_section_title
;
3-(4-Methylphenyl)-5-[4-(methylthio)phenyl]-4,
5-dihydro-1H-pyrazole-1-carbaldehyde
;
loop_
    _publ_author_name
    _publ_author_address
    'Butcher, Ray J.'
;
Department of Chemistry
Howard University
525 College Street NW
Washington DC 20059, USA
;
    'Jasinski, Jerry P.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene, NH 03435-2001, USA
;
    'Prasad, D. Jagadeesh'
;
Department of Studies in Chemistry
Mangalore University
Mangalagangotri 574199, India
;
    'Narayana, B.'
;
Department of Studies in Chemistry
Mangalore University
Mangalagangotri 574199, India
;
    'Yathirajan, H. S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri
Mysore 570006, India
;
data_I
_chemical_name_systematic
;
3-(4-methylphenyl)-5-[4-(methylthio)phenyl]-4,
5-dihydro-1H-pyrazole-1-carbaldehyde
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H18 N2 O S'
_chemical_formula_sum     'C18 H18 N2 O S'
_chemical_formula_iupac     'C18 H18 N2 O S'
_chemical_formula_weight     310.40
_chemical_melting_point     ?
_symmetry_cell_setting     'triclinic'
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.3751(17)
_cell_length_b     6.9998(17)
_cell_length_c     19.791(5)
_cell_angle_alpha     83.57(2)
_cell_angle_beta     81.70(2)
_cell_angle_gamma     64.16(2)
_cell_volume     785.3(4)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     4927
_cell_measurement_theta_min     4.9901
_cell_measurement_theta_max     32.4674
_cell_measurement_temperature     296
_exptl_crystal_description     'needle'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.51
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.17
_exptl_crystal_density_diffrn     1.313
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     328
_exptl_absorpt_coefficient_mu     0.209
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_absorpt_correction_T_min     0.85782
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details
;
IR(KBr, cm⁻¹ ):  3058 (Ar-H), 2891 (C-H OF CH₃),1651(CHO) 1592,
 1495 and 1428 (C=C, C=N); ¹H NMR (DMSO-d6): δ 2.39 (s, 3H, CH₃),
 2.44  (s, 3H, SCH₃),  3.14-3.93(dd, 2H, J = 4.8 Hz, J=4.8Hz ),
3.74-3.78(dd, 2H, J = 11.6 Hz, J = 11.6Hz), 5.45-5.48(dd, 1H, J =
4.8Hz ), 7.24-7.22(d, 2H, J=8 Hz, 4-methylthiophenyl),7.63-7.61(d,
2H, J=8 Hz, 4-methylthiophenyl), 7.17-7.15(d, 2H, J=8.4 Hz
4-methylphenyl),7.22-7.20(d, 2H, J=8.4 Hz -methylphenyl), 8.93(S,
1H, CHO); FAB MS (m/z, %):  310 (M⁺, 89), 289 (70), 225 (39),
165 (26).
;
_diffrn_ambient_temperature     296
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Diffraction Gemini R CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     10.5081
_diffrn_reflns_number     14289
_diffrn_reflns_av_R_equivalents     0.0274
_diffrn_reflns_av_sigmaI/netI     0.0667
_diffrn_reflns_theta_min     4.99
_diffrn_reflns_theta_max     32.51
_diffrn_reflns_theta_full     26.30
_diffrn_measured_fraction_theta_max     0.904
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -29
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     5145
_reflns_number_gt     2591
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0976
_refine_ls_R_factor_gt     0.0463
_refine_ls_wR_factor_gt     0.1185
_refine_ls_wR_factor_ref     0.1410
_refine_ls_goodness_of_fit_ref     0.983
_refine_ls_restrained_S_all     0.983
_refine_ls_number_reflns     5145
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0748P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.274
_refine_diff_density_min     -0.232
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_cell_refinement     'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction     'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 2000)'
_computing_publication_material     'SHELXTL (Bruker, 2000)'
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_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    S S 0.83477(8) 0.72163(8) 0.04968(3) 0.0731(2) Uani d . 1 . .
    O O 0.97536(16) 1.20267(18) 0.28726(6) 0.0595(3) Uani d . 1 . .
    N N1 0.37522(17) 1.42564(18) 0.34594(6) 0.0388(3) Uani d . 1 . .
    N N2 0.57960(17) 1.37435(18) 0.30170(6) 0.0398(3) Uani d . 1 . .
    C C1 0.5374(2) 1.4618(2) 0.23080(7) 0.0406(3) Uani d . 1 . .
    H H1A 0.6321 1.5403 0.2149 0.049 Uiso calc R 1 . .
    C C2 0.2761(2) 1.6180(2) 0.24187(8) 0.0444(4) Uani d . 1 . .
    H H2A 0.2561 1.7642 0.2380 0.053 Uiso calc R 1 . .
    H H2B 0.1873 1.5999 0.2092 0.053 Uiso calc R 1 . .
    C C3 0.2027(2) 1.5570(2) 0.31349(7) 0.0350(3) Uani d . 1 . .
    C C4 0.7900(2) 1.2526(2) 0.32355(8) 0.0462(4) Uani d . 1 . .
    H H4A 0.7947 1.2034 0.3692 0.055 Uiso calc R 1 . .
    C C1A 0.5975(2) 1.2842(2) 0.18385(7) 0.0364(3) Uani d . 1 . .
    C C2A 0.4479(2) 1.1897(2) 0.18079(7) 0.0415(3) Uani d . 1 . .
    H H2AA 0.3019 1.2417 0.2064 0.050 Uiso calc R 1 . .
    C C3A 0.5116(2) 1.0197(2) 0.14046(8) 0.0446(3) Uani d . 1 . .
    H H3AA 0.4090 0.9582 0.1394 0.054 Uiso calc R 1 . .
    C C4A 0.7287(2) 0.9408(2) 0.10156(7) 0.0425(3) Uani d . 1 . .
    C C5A 0.8778(2) 1.0362(2) 0.10358(8) 0.0461(4) Uani d . 1 . .
    H H5AA 1.0224 0.9861 0.0772 0.055 Uiso calc R 1 . .
    C C6A 0.8144(2) 1.2047(2) 0.14428(8) 0.0434(3) Uani d . 1 . .
    H H6AA 0.9172 1.2659 0.1453 0.052 Uiso calc R 1 . .
    C C7A 0.5825(3) 0.6886(3) 0.03797(10) 0.0661(5) Uani d . 1 . .
    H H7AA 0.6239 0.5827 0.0054 0.099 Uiso calc R 1 . .
    H H7AB 0.4661 0.8211 0.0213 0.099 Uiso calc R 1 . .
    H H7AC 0.5209 0.6442 0.0808 0.099 Uiso calc R 1 . .
    C C1B -0.0388(2) 1.6430(2) 0.34630(7) 0.0350(3) Uani d . 1 . .
    C C2B -0.0923(2) 1.5813(2) 0.41334(7) 0.0460(4) Uani d . 1 . .
    H H2BA 0.0269 1.4804 0.4374 0.055 Uiso calc R 1 . .
    C C3B -0.3186(2) 1.6667(3) 0.44475(8) 0.0492(4) Uani d . 1 . .
    H H3BA -0.3492 1.6236 0.4898 0.059 Uiso calc R 1 . .
    C C4B -0.5018(2) 1.8162(2) 0.41031(8) 0.0435(3) Uani d . 1 . .
    C C5B -0.4506(2) 1.8747(2) 0.34345(8) 0.0455(4) Uani d . 1 . .
    H H5BA -0.5711 1.9731 0.3192 0.055 Uiso calc R 1 . .
    C C6B -0.2231(2) 1.7901(2) 0.31140(7) 0.0414(3) Uani d . 1 . .
    H H6BA -0.1934 1.8321 0.2661 0.050 Uiso calc R 1 . .
    C C7B -0.7478(2) 1.9114(3) 0.44524(10) 0.0628(5) Uani d . 1 . .
    H H7BA -0.8105 2.0637 0.4402 0.094 Uiso calc PR 0.49(4) A 1
    H H7BB -0.7466 1.8675 0.4930 0.094 Uiso calc PR 0.49(4) A 1
    H H7BC -0.8435 1.8640 0.4249 0.094 Uiso calc PR 0.49(4) A 1
    H H7BD -0.7995 1.8013 0.4583 0.094 Uiso calc PR 0.51(4) A 2
    H H7BE -0.8498 2.0146 0.4145 0.094 Uiso calc PR 0.51(4) A 2
    H H7BF -0.7512 1.9791 0.4852 0.094 Uiso calc PR 0.51(4) A 2
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    S 0.0565(3) 0.0700(3) 0.0936(4) -0.0259(2) 0.0137(2) -0.0406(3)
    O 0.0292(5) 0.0737(8) 0.0696(8) -0.0156(5) 0.0024(5) -0.0179(6)
    N1 0.0286(5) 0.0460(7) 0.0386(6) -0.0128(5) 0.0013(4) -0.0091(5)
    N2 0.0276(5) 0.0483(7) 0.0388(7) -0.0118(5) 0.0014(4) -0.0093(5)
    C1 0.0330(7) 0.0414(8) 0.0446(8) -0.0159(5) 0.0056(6) -0.0041(6)
    C2 0.0381(7) 0.0382(7) 0.0437(9) -0.0069(6) 0.0048(6) -0.0026(6)
    C3 0.0307(6) 0.0361(7) 0.0362(7) -0.0124(5) 0.0000(5) -0.0068(5)
    C4 0.0324(7) 0.0550(9) 0.0502(9) -0.0150(6) -0.0063(6) -0.0115(7)
    C1A 0.0297(6) 0.0405(7) 0.0334(7) -0.0121(5) 0.0018(5) 0.0012(5)
    C2A 0.0325(6) 0.0533(9) 0.0362(8) -0.0185(6) 0.0040(5) -0.0011(6)
    C3A 0.0385(7) 0.0569(9) 0.0429(8) -0.0259(6) -0.0003(6) -0.0013(7)
    C4A 0.0373(7) 0.0432(8) 0.0428(8) -0.0139(6) -0.0017(6) -0.0030(6)
    C5A 0.0301(6) 0.0533(9) 0.0490(9) -0.0144(6) 0.0084(6) -0.0107(7)
    C6A 0.0312(6) 0.0516(8) 0.0463(8) -0.0190(6) 0.0060(6) -0.0061(6)
    C7A 0.0727(12) 0.0660(11) 0.0649(12) -0.0320(9) -0.0084(9) -0.0127(9)
    C1B 0.0290(6) 0.0352(7) 0.0391(8) -0.0112(5) -0.0014(5) -0.0089(5)
    C2B 0.0304(6) 0.0595(9) 0.0397(8) -0.0114(6) -0.0051(6) -0.0007(7)
    C3B 0.0364(7) 0.0679(10) 0.0382(8) -0.0193(7) 0.0017(6) -0.0031(7)
    C4B 0.0290(6) 0.0465(8) 0.0524(9) -0.0131(6) 0.0017(6) -0.0143(6)
    C5B 0.0303(6) 0.0402(8) 0.0565(10) -0.0059(5) -0.0069(6) -0.0010(6)
    C6B 0.0360(7) 0.0399(7) 0.0411(8) -0.0102(6) -0.0030(6) -0.0008(6)
    C7B 0.0317(7) 0.0752(12) 0.0686(12) -0.0121(7) 0.0076(7) -0.0155(9)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    S C4A . 1.7641(16) ?
    S C7A . 1.7710(19) ?
    O C4 . 1.2186(17) ?
    N1 C3 . 1.2874(17) ?
    N1 N2 . 1.3879(15) ?
    N2 C4 . 1.3422(17) ?
    N2 C1 . 1.4795(19) ?
    C1 C1A . 1.516(2) ?
    C1 C2 . 1.5424(19) ?
    C1 H1A . 0.9800 ?
    C2 C3 . 1.5024(19) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C3 C1B . 1.4648(18) ?
    C4 H4A . 0.9300 ?
    C1A C2A . 1.388(2) ?
    C1A C6A . 1.3959(18) ?
    C2A C3A . 1.384(2) ?
    C2A H2AA . 0.9300 ?
    C3A C4A . 1.391(2) ?
    C3A H3AA . 0.9300 ?
    C4A C5A . 1.386(2) ?
    C5A C6A . 1.380(2) ?
    C5A H5AA . 0.9300 ?
    C6A H6AA . 0.9300 ?
    C7A H7AA . 0.9600 ?
    C7A H7AB . 0.9600 ?
    C7A H7AC . 0.9600 ?
    C1B C2B . 1.390(2) ?
    C1B C6B . 1.3919(18) ?
    C2B C3B . 1.3774(19) ?
    C2B H2BA . 0.9300 ?
    C3B C4B . 1.389(2) ?
    C3B H3BA . 0.9300 ?
    C4B C5B . 1.377(2) ?
    C4B C7B . 1.504(2) ?
    C5B C6B . 1.3881(19) ?
    C5B H5BA . 0.9300 ?
    C6B H6BA . 0.9300 ?
    C7B H7BA . 0.9600 ?
    C7B H7BB . 0.9600 ?
    C7B H7BC . 0.9600 ?
    C7B H7BD . 0.9600 ?
    C7B H7BE . 0.9600 ?
    C7B H7BF . 0.9600 ?
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
    C4A S C7A . . 104.73(8) ?
    C3 N1 N2 . . 108.01(11) ?
    C4 N2 N1 . . 120.99(12) ?
    C4 N2 C1 . . 125.62(11) ?
    N1 N2 C1 . . 113.37(10) ?
    N2 C1 C1A . . 110.28(11) ?
    N2 C1 C2 . . 100.34(10) ?
    C1A C1 C2 . . 116.00(12) ?
    N2 C1 H1A . . 109.9 ?
    C1A C1 H1A . . 109.9 ?
    C2 C1 H1A . . 109.9 ?
    C3 C2 C1 . . 102.89(11) ?
    C3 C2 H2A . . 111.2 ?
    C1 C2 H2A . . 111.2 ?
    C3 C2 H2B . . 111.2 ?
    C1 C2 H2B . . 111.2 ?
    H2A C2 H2B . . 109.1 ?
    N1 C3 C1B . . 121.57(12) ?
    N1 C3 C2 . . 113.67(11) ?
    C1B C3 C2 . . 124.69(11) ?
    O C4 N2 . . 124.02(15) ?
    O C4 H4A . . 118.0 ?
    N2 C4 H4A . . 118.0 ?
    C2A C1A C6A . . 118.11(14) ?
    C2A C1A C1 . . 122.22(11) ?
    C6A C1A C1 . . 119.61(13) ?
    C3A C2A C1A . . 121.36(13) ?
    C3A C2A H2AA . . 119.3 ?
    C1A C2A H2AA . . 119.3 ?
    C2A C3A C4A . . 120.07(14) ?
    C2A C3A H3AA . . 120.0 ?
    C4A C3A H3AA . . 120.0 ?
    C5A C4A C3A . . 118.92(14) ?
    C5A C4A S . . 116.27(10) ?
    C3A C4A S . . 124.80(12) ?
    C6A C5A C4A . . 120.79(13) ?
    C6A C5A H5AA . . 119.6 ?
    C4A C5A H5AA . . 119.6 ?
    C5A C6A C1A . . 120.74(14) ?
    C5A C6A H6AA . . 119.6 ?
    C1A C6A H6AA . . 119.6 ?
    S C7A H7AA . . 109.5 ?
    S C7A H7AB . . 109.5 ?
    H7AA C7A H7AB . . 109.5 ?
    S C7A H7AC . . 109.5 ?
    H7AA C7A H7AC . . 109.5 ?
    H7AB C7A H7AC . . 109.5 ?
    C2B C1B C6B . . 117.62(12) ?
    C2B C1B C3 . . 121.29(11) ?
    C6B C1B C3 . . 121.09(12) ?
    C3B C2B C1B . . 121.22(13) ?
    C3B C2B H2BA . . 119.4 ?
    C1B C2B H2BA . . 119.4 ?
    C2B C3B C4B . . 121.14(14) ?
    C2B C3B H3BA . . 119.4 ?
    C4B C3B H3BA . . 119.4 ?
    C5B C4B C3B . . 117.89(12) ?
    C5B C4B C7B . . 121.23(13) ?
    C3B C4B C7B . . 120.88(14) ?
    C4B C5B C6B . . 121.41(12) ?
    C4B C5B H5BA . . 119.3 ?
    C6B C5B H5BA . . 119.3 ?
    C5B C6B C1B . . 120.69(13) ?
    C5B C6B H6BA . . 119.7 ?
    C1B C6B H6BA . . 119.7 ?
    C4B C7B H7BA . . 109.5 ?
    C4B C7B H7BB . . 109.5 ?
    C4B C7B H7BC . . 109.5 ?
    C4B C7B H7BD . . 109.5 ?
    C4B C7B H7BE . . 109.5 ?
    H7BD C7B H7BE . . 109.5 ?
    C4B C7B H7BF . . 109.5 ?
    H7BD C7B H7BF . . 109.5 ?
    H7BE C7B H7BF . . 109.5 ?
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
    C3 N1 N2 C4 . . . . 174.68(13) ?
    C3 N1 N2 C1 . . . . -6.72(15) ?
    C4 N2 C1 C1A . . . . 67.84(17) ?
    N1 N2 C1 C1A . . . . -110.69(12) ?
    C4 N2 C1 C2 . . . . -169.31(14) ?
    N1 N2 C1 C2 . . . . 12.16(14) ?
    N2 C1 C2 C3 . . . . -12.10(14) ?
    C1A C1 C2 C3 . . . . 106.65(13) ?
    N2 N1 C3 C1B . . . . -179.75(12) ?
    N2 N1 C3 C2 . . . . -2.50(16) ?
    C1 C2 C3 N1 . . . . 9.91(16) ?
    C1 C2 C3 C1B . . . . -172.94(13) ?
    N1 N2 C4 O . . . . -179.83(13) ?
    C1 N2 C4 O . . . . 1.7(2) ?
    N2 C1 C1A C2A . . . . 78.51(15) ?
    C2 C1 C1A C2A . . . . -34.64(18) ?
    N2 C1 C1A C6A . . . . -98.57(14) ?
    C2 C1 C1A C6A . . . . 148.29(13) ?
    C6A C1A C2A C3A . . . . 0.8(2) ?
    C1 C1A C2A C3A . . . . -176.32(12) ?
    C1A C2A C3A C4A . . . . -0.4(2) ?
    C2A C3A C4A C5A . . . . -0.5(2) ?
    C2A C3A C4A S . . . . 178.40(11) ?
    C7A S C4A C5A . . . . -163.29(12) ?
    C7A S C4A C3A . . . . 17.76(15) ?
    C3A C4A C5A C6A . . . . 1.0(2) ?
    S C4A C5A C6A . . . . -177.99(12) ?
    C4A C5A C6A C1A . . . . -0.6(2) ?
    C2A C1A C6A C5A . . . . -0.3(2) ?
    C1 C1A C6A C5A . . . . 176.90(13) ?
    N1 C3 C1B C2B . . . . -1.9(2) ?
    C2 C3 C1B C2B . . . . -178.86(14) ?
    N1 C3 C1B C6B . . . . 177.97(13) ?
    C2 C3 C1B C6B . . . . 1.0(2) ?
    C6B C1B C2B C3B . . . . -1.7(2) ?
    C3 C1B C2B C3B . . . . 178.17(15) ?
    C1B C2B C3B C4B . . . . 0.7(2) ?
    C2B C3B C4B C5B . . . . 0.7(2) ?
    C2B C3B C4B C7B . . . . -179.02(16) ?
    C3B C4B C5B C6B . . . . -0.9(2) ?
    C7B C4B C5B C6B . . . . 178.80(16) ?
    C4B C5B C6B C1B . . . . -0.2(2) ?
    C2B C1B C6B C5B . . . . 1.5(2) ?
    C3 C1B C6B C5B . . . . -178.40(14) ?
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
    C2A H2AA O 1_455 0.93 2.53 3.390(2) 153.8
