data_General
_audit_creation_date                    2011-12-07
_audit_creation_method                 'by CrystalStructure 4.0'
_audit_update_record                    ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic           ?
_journal_date_from_coeditor             ?
_journal_date_accepted                  ?
_journal_coeditor_code                  ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name              'ENTER NAME'
_publ_contact_author_email             'ENTER EMAIL ADDRESS'
_publ_contact_author_fax               'ENTER FAX NUMBER'
_publ_contact_author_phone             'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                'ENTER JOURNAL NAME HERE'
_publ_requested_category               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name           ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., 
    Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. 
    SIR92

    Carruthers, J.R., Rollett,J.S., Betteridge, P.W.,
	 Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999)
    CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK.

    Rigaku (1995). ABSCOR. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_b083-100318

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                  'C14 H14 N2 O S'
_chemical_formula_moiety               'C14 H14 N2 O S'
_chemical_formula_weight                258.34
_chemical_melting_point                 ?
_chemical_absolute_configuration        ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting                  orthorhombic
_symmetry_space_group_name_H-M         'P 21 21 21'
_symmetry_space_group_name_Hall        'P 2ac 2ab'
_symmetry_Int_Tables_number             19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1   '+X,+Y,+Z'
2   '1/2+X,1/2-Y,-Z'
3   '-X,1/2+Y,1/2-Z'
4   '1/2-X,-Y,1/2+Z'
#------------------------------------------------------------------------------
_cell_length_a                          8.16714(15)
_cell_length_b                          11.2610(2)
_cell_length_c                          14.2325(3)
_cell_angle_alpha                       90.0000
_cell_angle_beta                        90.0000
_cell_angle_gamma                       90.0000
_cell_volume                            1308.97(5)
_cell_formula_units_Z                   4
_cell_measurement_reflns_used           13893
_cell_measurement_theta_min             3.11
_cell_measurement_theta_max             71.62
_cell_measurement_temperature           296
#------------------------------------------------------------------------------
_exptl_crystal_description              block
_exptl_crystal_colour                   colorless
_exptl_crystal_size_max                 0.500
_exptl_crystal_size_mid                 0.200
_exptl_crystal_size_min                 0.200
_exptl_crystal_density_diffrn           1.311
_exptl_crystal_density_meas             ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                    544.00
_exptl_absorpt_coefficient_mu           2.104
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details         'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min         0.471
_exptl_absorpt_correction_T_max         0.656

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature             296
_diffrn_radiation_type                 'Cu K\a'
_diffrn_radiation_wavelength            1.54187
_diffrn_measurement_device_type        'Rigaku R-AXIS RAPID'
_diffrn_measurement_method              ω
_diffrn_detector_area_resol_mean        10.000
_diffrn_reflns_number                   20012
_diffrn_reflns_av_R_equivalents         0.0472
_diffrn_reflns_theta_max                71.67
_diffrn_reflns_theta_full               71.67
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full    0.997
_diffrn_reflns_limit_h_min             -9
_diffrn_reflns_limit_h_max              9
_diffrn_reflns_limit_k_min             -13
_diffrn_reflns_limit_k_max              13
_diffrn_reflns_limit_l_min             -17
_diffrn_reflns_limit_l_max              16
_diffrn_standards_number                0
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using reflections with F² > 2.0 sigma(F²).
    The weighted     R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                    2540
_reflns_number_gt                       2418
_reflns_threshold_expression            F²>2.0σ(F²)
_refine_ls_structure_factor_coef        Fsqd
_refine_ls_R_factor_gt                  0.0330
_refine_ls_wR_factor_ref                0.0893
_refine_ls_number_restraints            ?
_refine_ls_hydrogen_treatment           refxyz
_refine_ls_number_reflns                2418
_refine_ls_number_parameters            214
_refine_ls_goodness_of_fit_ref          1.021
_refine_ls_weighting_scheme             calc
_refine_ls_weighting_details
                               'w = 1/[0.0013Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens          geom
_atom_sites_solution_primary            direct
_atom_sites_solution_secondary          difmap
_refine_ls_shift/su_max                 0.002
_refine_diff_density_max                0.817
_refine_diff_density_min               -0.605
_refine_ls_extinction_method            none
_refine_ls_extinction_coef              ?
_refine_ls_abs_structure_details        ?
_refine_ls_abs_structure_Flack          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  'C' 'C'  0.018 0.009 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.000 0.000 
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
  'O' 'O'  0.049 0.032 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.031 0.018 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'S' 'S'  0.333 0.557 
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
 S(1) S 0.60173(6) 0.60202(4) 0.12422(4) 0.04576(13) Uani 1.0 4 d . . .
 O(2) O 0.34970(17) 0.47090(12) -0.01098(8) 0.0382(4) Uani 1.0 4 d . . .
 N(1) N 0.3415(3) 0.19279(17) 0.09772(13) 0.0597(6) Uani 1.0 4 d . . .
 N(2) N 0.3498(2) 0.44340(17) 0.32209(10) 0.0490(5) Uani 1.0 4 d . . .
 C(1) C 0.7240(2) 0.38171(14) 0.17925(10) 0.0304(4) Uani 1.0 4 d . . .
 C(2) C 0.7945(3) 0.27729(17) 0.14637(11) 0.0362(5) Uani 1.0 4 d . . .
 C(3) C 0.5936(2) 0.44042(14) 0.11965(11) 0.0312(4) Uiso 1.0 4 d . . .
 C(5) C 0.41157(19) 0.41161(14) 0.14352(10) 0.0286(4) Uani 1.0 4 d . . .
 C(6) C 0.3772(2) 0.42906(15) 0.24514(10) 0.0335(4) Uani 1.0 4 d . . .
 C(7) C 0.3092(2) 0.50269(15) 0.08297(9) 0.0314(4) Uani 1.0 4 d . . .
 C(8) C 0.3463(3) 0.72071(19) 0.03765(14) 0.0434(5) Uani 1.0 4 d . . .
 C(11) C 0.9786(3) 0.27386(19) 0.27784(13) 0.0431(5) Uani 1.0 4 d . . .
 C(12) C 0.9064(3) 0.37636(16) 0.31233(12) 0.0407(5) Uani 1.0 4 d . . .
 C(13) C 0.1261(3) 0.4945(2) 0.09956(14) 0.0443(5) Uani 1.0 4 d . . .
 C(15) C 0.3814(3) 0.62425(14) 0.10908(11) 0.0336(4) Uani 1.0 4 d . . .
 C(16) C 0.3714(3) 0.28771(16) 0.11881(12) 0.0376(5) Uani 1.0 4 d . . .
 C(17) C 0.9219(3) 0.22364(17) 0.19534(13) 0.0420(5) Uani 1.0 4 d . . .
 C(18) C 0.7793(3) 0.42994(16) 0.26341(11) 0.0354(5) Uani 1.0 4 d . . .
 H(1) H 0.974(3) 0.154(3) 0.1727(17) 0.056(7) Uiso 1.0 4 d . . .
 H(2) H 0.757(3) 0.247(2) 0.0887(14) 0.037(5) Uiso 1.0 4 d . . .
 H(3) H 1.069(4) 0.242(3) 0.3169(18) 0.072(9) Uiso 1.0 4 d . . .
 H(4) H 0.938(3) 0.4079(18) 0.3726(14) 0.034(5) Uiso 1.0 4 d . . .
 H(5) H 0.732(3) 0.502(3) 0.2802(14) 0.039(6) Uiso 1.0 4 d . . .
 H(6) H 0.612(3) 0.4161(19) 0.0486(14) 0.041(5) Uiso 1.0 4 d . . .
 H(7) H 0.280(4) 0.490(3) -0.0444(17) 0.058(8) Uiso 1.0 4 d . . .
 H(8) H 0.391(4) 0.697(3) -0.0223(17) 0.052(7) Uiso 1.0 4 d . . .
 H(9) H 0.235(5) 0.732(3) 0.0305(18) 0.078(9) Uiso 1.0 4 d . . .
 H(10) H 0.393(6) 0.794(4) 0.062(3) 0.115(13) Uiso 1.0 4 d . . .
 H(11) H 0.348(3) 0.6492(19) 0.1752(13) 0.036(5) Uiso 1.0 4 d . . .
 H(12) H 0.077(3) 0.546(3) 0.0600(15) 0.046(6) Uiso 1.0 4 d . . .
 H(13) H 0.105(4) 0.507(3) 0.1714(17) 0.056(6) Uiso 1.0 4 d . . .
 H(14) H 0.095(4) 0.419(3) 0.0859(18) 0.067(8) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection             'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement             'RAPID AUTO'
_computing_data_reduction              'RAPID AUTO'
_computing_structure_solution          'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement        'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material        'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics          'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S(1) C(3) 1.8222(17) yes . .
S(1) C(15) 1.8296(19) yes . .
O(2) C(7) 1.4232(18) yes . .
N(1) C(16) 1.137(3) yes . .
N(2) C(6) 1.129(2) yes . .
C(1) C(2) 1.390(3) yes . .
C(1) C(3) 1.514(3) yes . .
C(1) C(18) 1.391(3) yes . .
C(2) C(17) 1.390(3) yes . .
C(3) C(5) 1.559(3) yes . .
C(5) C(6) 1.486(2) yes . .
C(5) C(7) 1.579(3) yes . .
C(5) C(16) 1.476(3) yes . .
C(7) C(13) 1.517(3) yes . .
C(7) C(15) 1.536(3) yes . .
C(8) C(15) 1.515(3) yes . .
C(11) C(12) 1.386(3) yes . .
C(11) C(17) 1.383(3) yes . .
C(12) C(18) 1.388(3) yes . .
O(2) H(7) 0.77(3) no . .
C(2) H(2) 0.94(2) no . .
C(3) H(6) 1.06(2) no . .
C(8) H(8) 0.97(3) no . .
C(8) H(9) 0.92(4) no . .
C(8) H(10) 0.98(5) no . .
C(11) H(3) 0.99(3) no . .
C(12) H(4) 0.96(2) no . .
C(13) H(12) 0.90(3) no . .
C(13) H(13) 1.05(3) no . .
C(13) H(14) 0.91(3) no . .
C(15) H(11) 1.019(19) no . .
C(17) H(1) 0.95(3) no . .
C(18) H(5) 0.93(3) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C(3) S(1) C(15) 95.54(8) yes . . .
C(2) C(1) C(3) 118.18(14) yes . . .
C(2) C(1) C(18) 119.06(15) yes . . .
C(3) C(1) C(18) 122.73(15) yes . . .
C(1) C(2) C(17) 120.57(16) yes . . .
S(1) C(3) C(1) 112.98(12) yes . . .
S(1) C(3) C(5) 103.59(11) yes . . .
C(1) C(3) C(5) 117.26(13) yes . . .
C(3) C(5) C(6) 111.37(13) yes . . .
C(3) C(5) C(7) 104.52(12) yes . . .
C(3) C(5) C(16) 110.90(14) yes . . .
C(6) C(5) C(7) 110.20(13) yes . . .
C(6) C(5) C(16) 108.36(14) yes . . .
C(7) C(5) C(16) 111.49(13) yes . . .
N(2) C(6) C(5) 179.15(19) yes . . .
O(2) C(7) C(5) 103.08(13) yes . . .
O(2) C(7) C(13) 111.11(14) yes . . .
O(2) C(7) C(15) 111.24(13) yes . . .
C(5) C(7) C(13) 113.42(14) yes . . .
C(5) C(7) C(15) 104.09(12) yes . . .
C(13) C(7) C(15) 113.27(15) yes . . .
C(12) C(11) C(17) 119.91(18) yes . . .
C(11) C(12) C(18) 120.16(17) yes . . .
S(1) C(15) C(7) 106.51(11) yes . . .
S(1) C(15) C(8) 111.28(13) yes . . .
C(7) C(15) C(8) 113.83(14) yes . . .
N(1) C(16) C(5) 178.43(19) yes . . .
C(2) C(17) C(11) 119.91(18) yes . . .
C(1) C(18) C(12) 120.35(16) yes . . .
C(7) O(2) H(7) 109.9(19) no . . .
C(1) C(2) H(2) 117.9(14) no . . .
C(17) C(2) H(2) 121.4(14) no . . .
S(1) C(3) H(6) 106.7(12) no . . .
C(1) C(3) H(6) 109.0(12) no . . .
C(5) C(3) H(6) 106.7(12) no . . .
C(15) C(8) H(8) 108.6(16) no . . .
C(15) C(8) H(9) 111.1(19) no . . .
C(15) C(8) H(10) 107(3) no . . .
H(8) C(8) H(9) 108(3) no . . .
H(8) C(8) H(10) 114(3) no . . .
H(9) C(8) H(10) 108(4) no . . .
C(12) C(11) H(3) 114.7(16) no . . .
C(17) C(11) H(3) 125.4(16) no . . .
C(11) C(12) H(4) 120.7(12) no . . .
C(18) C(12) H(4) 118.9(12) no . . .
C(7) C(13) H(12) 107.4(15) no . . .
C(7) C(13) H(13) 107.7(15) no . . .
C(7) C(13) H(14) 107.2(18) no . . .
H(12) C(13) H(13) 117(2) no . . .
H(12) C(13) H(14) 111(3) no . . .
H(13) C(13) H(14) 107(3) no . . .
S(1) C(15) H(11) 101.1(12) no . . .
C(7) C(15) H(11) 111.4(12) no . . .
C(8) C(15) H(11) 111.8(12) no . . .
C(2) C(17) H(1) 121.7(15) no . . .
C(11) C(17) H(1) 118.4(15) no . . .
C(1) C(18) H(5) 115.4(13) no . . .
C(12) C(18) H(5) 124.0(13) no . . .

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
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C(3) S(1) C(15) C(7) -9.92(10) no . . . .
C(3) S(1) C(15) C(8) -134.51(10) no . . . .
C(15) S(1) C(3) C(1) -148.37(10) no . . . .
C(15) S(1) C(3) C(5) -20.47(10) no . . . .
C(2) C(1) C(3) S(1) -144.07(14) no . . . .
C(2) C(1) C(3) C(5) 95.56(17) no . . . .
C(3) C(1) C(2) C(17) 175.99(13) no . . . .
C(2) C(1) C(18) C(12) 1.9(3) no . . . .
C(18) C(1) C(2) C(17) -1.9(3) no . . . .
C(3) C(1) C(18) C(12) -175.92(13) no . . . .
C(18) C(1) C(3) S(1) 33.8(2) no . . . .
C(18) C(1) C(3) C(5) -86.60(19) no . . . .
C(1) C(2) C(17) C(11) 0.4(3) no . . . .
S(1) C(3) C(5) C(6) -74.26(12) no . . . .
S(1) C(3) C(5) C(7) 44.71(12) no . . . .
S(1) C(3) C(5) C(16) 164.97(9) no . . . .
C(1) C(3) C(5) C(6) 50.93(17) no . . . .
C(1) C(3) C(5) C(7) 169.91(12) no . . . .
C(1) C(3) C(5) C(16) -69.83(16) no . . . .
C(3) C(5) C(7) O(2) 62.81(14) no . . . .
C(3) C(5) C(7) C(13) -176.95(11) no . . . .
C(3) C(5) C(7) C(15) -53.40(13) no . . . .
C(6) C(5) C(7) O(2) -177.42(12) no . . . .
C(6) C(5) C(7) C(13) -57.19(16) no . . . .
C(6) C(5) C(7) C(15) 66.36(15) no . . . .
C(16) C(5) C(7) O(2) -57.06(16) no . . . .
C(16) C(5) C(7) C(13) 63.18(16) no . . . .
C(16) C(5) C(7) C(15) -173.27(12) no . . . .
O(2) C(7) C(15) S(1) -73.40(14) no . . . .
O(2) C(7) C(15) C(8) 49.61(18) no . . . .
C(5) C(7) C(15) S(1) 36.95(13) no . . . .
C(5) C(7) C(15) C(8) 159.96(12) no . . . .
C(13) C(7) C(15) S(1) 160.61(12) no . . . .
C(13) C(7) C(15) C(8) -76.39(16) no . . . .
C(12) C(11) C(17) C(2) 1.1(3) no . . . .
C(17) C(11) C(12) C(18) -1.2(3) no . . . .
C(11) C(12) C(18) C(1) -0.4(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S(1) O(2) 3.1811(14) no . .
S(1) C(6) 3.1807(17) no . .
S(1) C(18) 3.1278(18) no . .
O(2) N(1) 3.494(3) no . .
O(2) C(3) 2.746(2) no . .
O(2) C(8) 2.897(3) no . .
O(2) C(16) 2.775(3) no . .
N(1) C(3) 3.480(3) no . .
N(1) C(6) 3.401(3) no . .
N(1) C(7) 3.506(3) no . .
N(2) C(3) 3.502(3) no . .
N(2) C(7) 3.484(2) no . .
N(2) C(16) 3.388(3) no . .
C(1) C(6) 3.030(3) no . .
C(1) C(11) 2.787(3) no . .
C(1) C(16) 3.186(3) no . .
C(2) C(5) 3.474(3) no . .
C(2) C(12) 2.768(3) no . .
C(2) C(16) 3.480(3) no . .
C(5) C(18) 3.460(3) no . .
C(6) C(13) 3.007(3) no . .
C(6) C(15) 2.930(3) no . .
C(6) C(18) 3.294(3) no . .
C(8) C(13) 3.241(3) no . .
C(13) C(16) 3.084(3) no . .
C(17) C(18) 2.773(3) no . .
O(2) N(2) 3.038(2) no . 4_564
O(2) C(2) 3.425(3) no . 2_455
O(2) C(17) 3.469(3) no . 2_455
N(1) C(2) 3.511(3) no . 2_455
N(2) O(2) 3.038(2) no . 4_565
C(2) O(2) 3.425(3) no . 2_555
C(2) N(1) 3.511(3) no . 2_555
C(8) C(12) 3.449(3) no . 3_655
C(12) C(8) 3.449(3) no . 3_645
C(17) O(2) 3.469(3) no . 2_555
S(1) H(5) 2.71(2) no . .
S(1) H(8) 2.90(3) no . .
S(1) H(9) 3.59(4) no . .
S(1) H(10) 2.89(5) no . .
O(2) H(6) 2.38(2) no . .
O(2) H(8) 2.57(3) no . .
O(2) H(9) 3.14(4) no . .
O(2) H(11) 3.32(2) no . .
O(2) H(12) 2.59(3) no . .
O(2) H(13) 3.30(3) no . .
O(2) H(14) 2.56(3) no . .
N(1) H(2) 3.45(3) no . .
N(1) H(6) 3.42(3) no . .
N(1) H(14) 3.25(3) no . .
N(2) H(5) 3.25(3) no . .
N(2) H(11) 3.12(2) no . .
N(2) H(13) 3.02(3) no . .
C(1) H(1) 3.28(3) no . .
C(1) H(4) 3.27(2) no . .
C(2) H(3) 3.33(3) no . .
C(2) H(5) 3.21(3) no . .
C(2) H(6) 2.57(2) no . .
C(3) H(2) 2.59(3) no . .
C(3) H(5) 2.64(2) no . .
C(3) H(7) 3.51(3) no . .
C(3) H(11) 3.19(2) no . .
C(5) H(2) 3.47(3) no . .
C(5) H(5) 3.42(3) no . .
C(5) H(7) 3.01(3) no . .
C(5) H(11) 2.76(3) no . .
C(5) H(12) 3.34(3) no . .
C(5) H(13) 2.75(3) no . .
C(5) H(14) 2.71(3) no . .
C(6) H(5) 3.06(3) no . .
C(6) H(6) 3.39(2) no . .
C(6) H(11) 2.68(3) no . .
C(6) H(13) 2.61(3) no . .
C(6) H(14) 3.23(3) no . .
C(7) H(6) 2.70(3) no . .
C(7) H(8) 2.73(3) no . .
C(7) H(9) 2.76(4) no . .
C(7) H(10) 3.37(5) no . .
C(8) H(7) 2.90(3) no . .
C(8) H(12) 2.96(3) no . .
C(11) H(2) 3.26(2) no . .
C(11) H(5) 3.26(3) no . .
C(12) H(1) 3.25(3) no . .
C(13) H(7) 2.40(3) no . .
C(13) H(8) 3.59(3) no . .
C(13) H(9) 2.99(4) no . .
C(13) H(11) 2.73(2) no . .
C(15) H(6) 3.13(2) no . .
C(15) H(7) 2.78(3) no . .
C(15) H(12) 2.73(3) no . .
C(15) H(13) 2.76(3) no . .
C(15) H(14) 3.31(3) no . .
C(16) H(2) 3.21(3) no . .
C(16) H(6) 2.63(2) no . .
C(16) H(7) 3.33(3) no . .
C(16) H(13) 3.37(3) no . .
C(16) H(14) 2.73(3) no . .
C(17) H(4) 3.27(2) no . .
C(18) H(2) 3.23(2) no . .
C(18) H(3) 3.26(3) no . .
C(18) H(6) 3.35(2) no . .
H(1) H(2) 2.38(4) no . .
H(1) H(3) 2.41(4) no . .
H(2) H(6) 2.32(3) no . .
H(3) H(4) 2.29(4) no . .
H(4) H(5) 2.38(3) no . .
H(5) H(6) 3.58(3) no . .
H(6) H(7) 3.12(4) no . .
H(7) H(8) 2.52(4) no . .
H(7) H(9) 2.95(5) no . .
H(7) H(12) 2.32(4) no . .
H(7) H(13) 3.39(4) no . .
H(7) H(14) 2.52(4) no . .
H(8) H(11) 2.88(3) no . .
H(8) H(12) 3.29(4) no . .
H(9) H(11) 2.44(4) no . .
H(9) H(12) 2.49(5) no . .
H(9) H(13) 3.40(4) no . .
H(10) H(11) 2.32(5) no . .
H(11) H(12) 2.98(3) no . .
H(11) H(13) 2.55(4) no . .
H(11) H(14) 3.55(4) no . .
S(1) H(3) 3.23(3) no . 3_755
S(1) H(4) 3.60(2) no . 4_664
S(1) H(8) 3.58(3) no . 2_565
S(1) H(9) 3.09(3) no . 2_565
O(2) H(1) 2.88(3) no . 2_455
O(2) H(2) 2.80(3) no . 2_455
O(2) H(4) 2.76(2) no . 4_664
N(1) H(1) 3.22(3) no . 1_455
N(1) H(2) 2.82(2) no . 2_455
N(1) H(5) 2.83(3) no . 3_645
N(1) H(6) 3.06(2) no . 2_455
N(1) H(14) 3.56(3) no . 2_555
N(2) H(1) 3.55(3) no . 3_655
N(2) H(3) 3.23(3) no . 1_455
N(2) H(4) 3.47(2) no . 1_455
N(2) H(7) 2.30(3) no . 4_565
N(2) H(8) 3.36(3) no . 4_565
N(2) H(10) 3.15(4) no . 3_645
N(2) H(12) 3.44(3) no . 4_565
C(1) H(11) 3.39(2) no . 3_645
C(1) H(13) 3.42(3) no . 1_655
C(1) H(14) 3.34(3) no . 1_655
C(2) H(7) 3.34(3) no . 2_555
C(2) H(11) 3.14(2) no . 3_645
C(2) H(14) 3.05(3) no . 1_655
C(6) H(3) 3.44(3) no . 1_455
C(6) H(7) 3.39(3) no . 4_565
C(8) H(3) 3.24(3) no . 4_664
C(8) H(4) 3.38(2) no . 3_655
C(8) H(4) 3.28(2) no . 4_664
C(8) H(9) 3.36(4) no . 2_565
C(8) H(12) 3.52(3) no . 2_565
C(11) H(8) 3.05(3) no . 4_665
C(11) H(9) 3.27(3) no . 3_645
C(11) H(11) 3.09(2) no . 3_645
C(11) H(12) 3.48(3) no . 3_645
C(11) H(13) 3.20(3) no . 1_655
C(11) H(13) 3.17(3) no . 3_645
C(11) H(14) 3.32(3) no . 1_655
C(12) H(1) 3.28(3) no . 3_755
C(12) H(8) 2.99(3) no . 4_665
C(12) H(9) 3.00(3) no . 3_645
C(12) H(10) 3.17(4) no . 3_645
C(12) H(11) 3.30(2) no . 3_645
C(12) H(13) 2.97(3) no . 1_655
C(13) H(3) 3.42(3) no . 3_655
C(16) H(2) 3.12(2) no . 2_455
C(17) H(7) 3.42(3) no . 2_555
C(17) H(11) 2.99(2) no . 3_645
C(17) H(13) 3.54(3) no . 1_655
C(17) H(13) 3.10(3) no . 3_645
C(17) H(14) 3.04(3) no . 1_655
C(18) H(1) 3.35(3) no . 3_755
C(18) H(10) 3.24(4) no . 3_645
C(18) H(11) 3.44(3) no . 3_645
C(18) H(13) 3.09(3) no . 1_655
H(1) O(2) 2.88(3) no . 2_555
H(1) N(1) 3.22(3) no . 1_655
H(1) N(2) 3.55(3) no . 3_645
H(1) C(12) 3.28(3) no . 3_745
H(1) C(18) 3.35(3) no . 3_745
H(1) H(4) 2.93(4) no . 3_745
H(1) H(5) 3.02(4) no . 3_745
H(1) H(6) 3.44(3) no . 2_555
H(1) H(7) 2.91(4) no . 2_555
H(1) H(11) 3.41(3) no . 3_645
H(1) H(13) 2.84(4) no . 3_645
H(1) H(14) 3.38(4) no . 1_655
H(2) O(2) 2.80(3) no . 2_555
H(2) N(1) 2.82(2) no . 2_555
H(2) C(16) 3.12(2) no . 2_555
H(2) H(7) 2.74(4) no . 2_555
H(2) H(14) 3.37(4) no . 1_655
H(2) H(14) 3.38(4) no . 2_555
H(3) S(1) 3.23(3) no . 3_745
H(3) N(2) 3.23(3) no . 1_655
H(3) C(6) 3.44(3) no . 1_655
H(3) C(8) 3.24(3) no . 4_665
H(3) C(13) 3.42(3) no . 3_645
H(3) H(5) 3.44(4) no . 3_745
H(3) H(8) 2.41(4) no . 4_665
H(3) H(9) 3.30(5) no . 3_645
H(3) H(9) 3.45(4) no . 4_665
H(3) H(10) 3.53(5) no . 4_665
H(3) H(11) 3.56(4) no . 3_645
H(3) H(12) 3.06(4) no . 3_645
H(3) H(13) 3.01(4) no . 3_645
H(4) S(1) 3.60(2) no . 4_665
H(4) O(2) 2.76(2) no . 4_665
H(4) N(2) 3.47(2) no . 1_655
H(4) C(8) 3.38(2) no . 3_645
H(4) C(8) 3.28(2) no . 4_665
H(4) H(1) 2.93(4) no . 3_755
H(4) H(6) 3.22(3) no . 4_665
H(4) H(7) 2.84(4) no . 4_665
H(4) H(8) 2.36(4) no . 4_665
H(4) H(9) 2.80(4) no . 3_645
H(4) H(10) 3.13(5) no . 3_645
H(4) H(13) 3.36(4) no . 1_655
H(5) N(1) 2.83(3) no . 3_655
H(5) H(1) 3.02(4) no . 3_755
H(5) H(3) 3.44(4) no . 3_755
H(5) H(10) 3.40(5) no . 3_645
H(5) H(13) 3.42(4) no . 1_655
H(6) N(1) 3.06(2) no . 2_555
H(6) H(1) 3.44(3) no . 2_455
H(6) H(4) 3.22(3) no . 4_664
H(7) N(2) 2.30(3) no . 4_564
H(7) C(2) 3.34(3) no . 2_455
H(7) C(6) 3.39(3) no . 4_564
H(7) C(17) 3.42(3) no . 2_455
H(7) H(1) 2.91(4) no . 2_455
H(7) H(2) 2.74(4) no . 2_455
H(7) H(4) 2.84(4) no . 4_664
H(8) S(1) 3.58(3) no . 2_465
H(8) N(2) 3.36(3) no . 4_564
H(8) C(11) 3.05(3) no . 4_664
H(8) C(12) 2.99(3) no . 4_664
H(8) H(3) 2.41(4) no . 4_664
H(8) H(4) 2.36(4) no . 4_664
H(8) H(9) 2.93(5) no . 2_565
H(8) H(12) 3.31(4) no . 2_565
H(9) S(1) 3.09(3) no . 2_465
H(9) C(8) 3.36(4) no . 2_465
H(9) C(11) 3.27(3) no . 3_655
H(9) C(12) 3.00(3) no . 3_655
H(9) H(3) 3.30(5) no . 3_655
H(9) H(3) 3.45(4) no . 4_664
H(9) H(4) 2.80(4) no . 3_655
H(9) H(8) 2.93(5) no . 2_465
H(9) H(10) 3.10(6) no . 2_465
H(10) N(2) 3.15(4) no . 3_655
H(10) C(12) 3.17(4) no . 3_655
H(10) C(18) 3.24(4) no . 3_655
H(10) H(3) 3.53(5) no . 4_664
H(10) H(4) 3.13(5) no . 3_655
H(10) H(5) 3.40(5) no . 3_655
H(10) H(9) 3.10(6) no . 2_565
H(10) H(12) 2.91(5) no . 2_565
H(11) C(1) 3.39(2) no . 3_655
H(11) C(2) 3.14(2) no . 3_655
H(11) C(11) 3.09(2) no . 3_655
H(11) C(12) 3.30(2) no . 3_655
H(11) C(17) 2.99(2) no . 3_655
H(11) C(18) 3.44(3) no . 3_655
H(11) H(1) 3.41(3) no . 3_655
H(11) H(3) 3.56(4) no . 3_655
H(12) N(2) 3.44(3) no . 4_564
H(12) C(8) 3.52(3) no . 2_465
H(12) C(11) 3.48(3) no . 3_655
H(12) H(3) 3.06(4) no . 3_655
H(12) H(8) 3.31(4) no . 2_465
H(12) H(10) 2.91(5) no . 2_465
H(13) C(1) 3.42(3) no . 1_455
H(13) C(11) 3.20(3) no . 1_455
H(13) C(11) 3.17(3) no . 3_655
H(13) C(12) 2.97(3) no . 1_455
H(13) C(17) 3.54(3) no . 1_455
H(13) C(17) 3.10(3) no . 3_655
H(13) C(18) 3.09(3) no . 1_455
H(13) H(1) 2.84(4) no . 3_655
H(13) H(3) 3.01(4) no . 3_655
H(13) H(4) 3.36(4) no . 1_455
H(13) H(5) 3.42(4) no . 1_455
H(14) N(1) 3.56(3) no . 2_455
H(14) C(1) 3.34(3) no . 1_455
H(14) C(2) 3.05(3) no . 1_455
H(14) C(11) 3.32(3) no . 1_455
H(14) C(17) 3.04(3) no . 1_455
H(14) H(1) 3.38(4) no . 1_455
H(14) H(2) 3.37(4) no . 1_455
H(14) H(2) 3.38(4) no . 2_455

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O(2) H(7) N(2) . . 4_564 3.038(2) 0.770 2.30(3) 160(3) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
