##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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
           'from General CIF routine and SHELXL97 with Word-Perfect Macro PREP8'
_journal_date_recd_electronic     2001-11-22
_journal_date_accepted     2001-11-29
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2002
_journal_volume     58
_journal_issue      3
_journal_page_first     o139
_journal_page_last     o141
_journal_paper_category     FO
_publ_contact_author_name
;
Dr. John F. Gallagher
;
_publ_contact_author_address
;
School of Chemical Sciences,
Dublin City University, Dublin 9, Ireland
;
_publ_contact_author_email     'john.gallagher@dcu.ie'
_publ_contact_author_fax     '353 1 7005503'
_publ_contact_author_phone     '353 1 7005114'
_publ_section_title
;
Ethyl 2-{[2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetate:
synthesis via a microwave mediated combinatorial chemistry approach
;
loop_
    _publ_author_name
    _publ_author_address
    'Gallagher, John F.'
;    School of Chemical Sciences,
     Dublin City University, Dublin 9, Ireland
;
    'Coleman, Clare M.'
;    Conway Institute of Biomolecular and Biomedical Research,
     Department of Chemistry,
     University College Dublin, Dublin 4, Ireland
;
    "O'Shea, Donal F."
;    Conway Institute of Biomolecular and Biomedical Research,
     Department of Chemistry,
     University College Dublin, Dublin 4, Ireland
;
data_I
_chemical_name_systematic
;
Ethyl 2-{[2-(3-nitrophenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl}acetate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C19 H17 N3 O4 S '
_chemical_formula_sum     'C19 H17 N3 O4 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     383.42
_chemical_melting_point     463
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     10.5606(13)
_cell_length_b     12.1254(9)
_cell_length_c     14.8196(10)
_cell_angle_alpha     90
_cell_angle_beta     107.389(6)
_cell_angle_gamma     90
_cell_volume     1810.9(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     70
_cell_measurement_theta_min     5.4
_cell_measurement_theta_max     15.6
_cell_measurement_temperature     292.0(10)
_cell_special_details
; ?
;
_exptl_crystal_description     block
_exptl_crystal_colour     orange
_exptl_crystal_size_max      .45
_exptl_crystal_size_mid      .35
_exptl_crystal_size_min      .18
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.406
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     800
_exptl_absorpt_coefficient_mu      .210
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     1.00
_exptl_absorpt_correction_T_max     1.00
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     292.0(10)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Bruker-AXS P4'
_diffrn_measurement_method     'ω'
_diffrn_reflns_number     4517
_diffrn_reflns_av_R_equivalents      .016
_diffrn_reflns_av_sigmaI/netI      .034
_diffrn_reflns_theta_min     2.1
_diffrn_reflns_theta_max     26.0
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     1.00
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     -1
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     4
_diffrn_standards_interval_count     296
_diffrn_standards_decay_%     'variation 1'
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    1 1 3
    0 4 0
    0 0 -6
    2 -2 -2
_reflns_number_total     3524
_reflns_number_gt     2569
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .066
_refine_ls_R_factor_gt      .042
_refine_ls_wR_factor_gt      .098
_refine_ls_wR_factor_ref      .110
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_restrained_S_all     1.032
_refine_ls_number_reflns     3524
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'w=1/[σ²(Fo²)+(0.0496P)²+0.459P] 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     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .21
_refine_diff_density_min      -.18
_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'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Siemens, 1994)'
_computing_cell_refinement     'XSCANS (Siemens, 1994)'
_computing_data_reduction     'XSCANS (Siemens, 1994)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 1998)'
_computing_publication_material     'SHELXL97 and PREP8 (Ferguson, 1998)'
loop_
    _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
    _atom_site_type_symbol
    S1  .18564(5)  .09268(5)  .55909(4)  .04748(18) Uani d . 1 . . S
    O1  .12588(18)  -.06314(14)  .38695(11)  .0589(4) Uani d . 1 . . O
    O2  .00941(17)  .06410(15)  .28649(11)  .0646(5) Uani d . 1 . . O
    C11  .0745(2)  .11400(19)  .44312(15)  .0453(5) Uani d . 1 . . C
    C12  .0764(2)  .0267(2)  .37148(15)  .0443(5) Uani d . 1 . . C
    C13  -.0079(4)  -.0100(3)  .20684(18)  .0947(11) Uani d . 1 . . C
    C14  -.0799(5)  .0444(4)  .1220(2)  .1380(18) Uani d . 1 . . C
    C1  .33841(19)  .11568(17)  .53746(13)  .0357(4) Uani d . 1 . . C
    N1  .34275(15)  .13124(14)  .44714(11)  .0384(4) Uani d . 1 . . N
    C2  .47011(19)  .14464(16)  .45516(13)  .0357(4) Uani d . 1 . . C
    N2  .54564(15)  .13775(14)  .54627(10)  .0389(4) Uani d . 1 . . N
    C3  .46281(19)  .11972(17)  .60215(13)  .0361(4) Uani d . 1 . . C
    C21  .52093(19)  .16416(16)  .37448(13)  .0355(4) Uani d . 1 . . C
    C22  .4301(2)  .16912(16)  .28463(13)  .0374(5) Uani d . 1 . . C
    C23  .4771(2)  .18528(17)  .20842(13)  .0400(5) Uani d . 1 . . C
    C24  .6102(2)  .19680(19)  .21716(15)  .0476(5) Uani d . 1 . . C
    C25  .6989(2)  .1928(2)  .30645(15)  .0509(6) Uani d . 1 . . C
    C26  .6554(2)  .17621(18)  .38473(14)  .0443(5) Uani d . 1 . . C
    N23  .38144(19)  .18805(16)  .11352(12)  .0484(5) Uani d . 1 . . N
    O21  .26298(16)  .18710(15)  .10629(10)  .0619(5) Uani d . 1 . . O
    O22  .42414(18)  .19232(16)  .04549(10)  .0687(5) Uani d . 1 . . O
    C31  .5123(2)  .11105(16)  .70503(13)  .0371(4) Uani d . 1 . . C
    C32  .6466(2)  .1199(2)  .75322(15)  .0522(6) Uani d . 1 . . C
    C33  .6920(2)  .1111(2)  .85078(15)  .0610(7) Uani d . 1 . . C
    C34  .6052(3)  .0926(2)  .90191(15)  .0548(6) Uani d . 1 . . C
    C35  .4727(3)  .0844(2)  .85609(15)  .0562(6) Uani d . 1 . . C
    C36  .4260(2)  .0936(2)  .75863(14)  .0502(6) Uani d . 1 . . C
    H11A  -.0150  .1192  .4478  .054 Uiso calc R 1 . . H
    H11B  .0954  .1843  .4198  .054 Uiso calc R 1 . . H
    H13A  .0781  -.0329  .2025  .114 Uiso calc R 1 . . H
    H13B  -.0558  -.0753  .2158  .114 Uiso calc R 1 . . H
    H14A  -.1685  .0592  .1235  .207 Uiso calc R 1 . . H
    H14B  -.0830  -.0018  .0688  .207 Uiso calc R 1 . . H
    H14C  -.0366  .1127  .1165  .207 Uiso calc R 1 . . H
    H2  .6306  .1435  .5663  .047 Uiso calc R 1 . . H
    H22  .3396  .1617  .2762  .045 Uiso calc R 1 . . H
    H24  .6390  .2069  .1643  .057 Uiso calc R 1 . . H
    H25  .7890  .2014  .3143  .061 Uiso calc R 1 . . H
    H26  .7166  .1731  .4446  .053 Uiso calc R 1 . . H
    H32  .7069  .1319  .7195  .063 Uiso calc R 1 . . H
    H33  .7822  .1178  .8819  .073 Uiso calc R 1 . . H
    H34  .6364  .0857  .9673  .066 Uiso calc R 1 . . H
    H35  .4134  .0726  .8906  .067 Uiso calc R 1 . . H
    H36  .3353  .0880  .7284  .060 Uiso calc R 1 . . H
_geom_special_details
;
Mean plane data ex-SHELXL97 for molecule (I)
############################################
Least-squares planes (x,y,z in crystal coordinates) and deviations from them
(* indicates atom used to define plane)
-1.3989(0.0116)x + 11.9754(0.0025)y + 1.7733(0.0141)z = 1.8670(0.0113)
*   -0.0037 (0.0016)  C31
*   -0.0001 (0.0018)  C32
*    0.0043 (0.0019)  C33
*   -0.0049 (0.0018)  C34
*    0.0010 (0.0018)  C35
*    0.0032 (0.0017)  C36
    -0.0254 (0.0048)  S1
     0.1798 (0.0067)  C11
     0.0341 (0.0064)  C21
    -0.0037 (0.0016)  C31
Rms deviation of fitted atoms = 0.0033
-1.1984(0.0095)x + 11.9941(0.0022)y + 1.8194(0.0128)z = 2.0286(0.0057)
Angle to previous plane (with approximate esd) = 1.21(4)
*   -0.0026 (0.0015)  C21
*    0.0024 (0.0014)  C22
*    0.0011 (0.0015)  C23
*   -0.0044 (0.0016)  C24
*    0.0041 (0.0017)  C25
*   -0.0006 (0.0016)  C26
    -0.1222 (0.0057)  S1
     0.0557 (0.0060)  C11
    -0.0026 (0.0015)  C21
    -0.0279 (0.0058)  C31
Rms deviation of fitted atoms = 0.0029
-1.3645(0.0110)x + 11.9640(0.0026)y + 1.9689(0.0157)z = 1.9828(0.0077)
Angle to previous plane (with approximate esd) = 0.97(4)
*   -0.0024 (0.0012)  C1
*    0.0024 (0.0012)  C2
*    0.0036 (0.0012)  C3
*    0.0000 (0.0012)  N1
*   -0.0037 (0.0012)  N2
    -0.0265 (0.0033)  S1
     0.1519 (0.0044)  C11
     0.0077 (0.0035)  C21
     0.0348 (0.0036)  C31
Rms deviation of fitted atoms = 0.0028
-1.3989(0.0116)x + 11.9754(0.0025)y + 1.7733(0.0141)z = 1.8670(0.0113)
Angle to previous plane (with approximate esd) =  0.87(5)
*   -0.0037 (0.0016)  C31
*   -0.0001 (0.0018)  C32
*    0.0043 (0.0019)  C33
*   -0.0049 (0.0018)  C34
*    0.0010 (0.0018)  C35
*    0.0032 (0.0017)  C36
    -0.0254 (0.0048)  S1
     0.1798 (0.0067)  C11
     0.0341 (0.0064)  C21
    -0.0037 (0.0016)  C31
Rms deviation of fitted atoms = 0.0033
-0.1379(0.0212)x + 12.1129(0.0023)y + 0.6731(0.0477)z = 2.3016(0.0106)
Angle to previous plane (with approximate esd) =  7.26(6)
*    0.0000 (0.0000)  N23
*    0.0000 (0.0000)  O21
*    0.0000 (0.0000)  O22
     0.0172 (0.0080)  C23
    -0.1330 (0.0163)  C21
Rms deviation of fitted atoms = 0.0000
;
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 C1 . 1.759(2) yes
    S1 C11 . 1.787(2) yes
    O1 C12 . 1.201(3) yes
    O2 C12 . 1.326(3) yes
    O2 C13 . 1.451(3) yes
    N1 C1 . 1.366(2) yes
    N1 C2 . 1.324(2) yes
    N2 C2 . 1.350(2) yes
    N2 C3 . 1.390(2) yes
    C1 C3 . 1.376(3) yes
    C2 C21 . 1.469(3) yes
    C3 C31 . 1.460(3) yes
    C11 C12 . 1.503(3) yes
    C13 C14 . 1.422(4) yes
    C21 C22 . 1.391(3) ?
    C21 C26 . 1.390(3) ?
    C22 C23 . 1.377(3) ?
    C23 C24 . 1.379(3) ?
    C23 N23 . 1.467(3) ?
    C24 C25 . 1.375(3) ?
    C25 C26 . 1.384(3) ?
    N23 O22 . 1.222(2) ?
    N23 O21 . 1.223(2) ?
    C31 C32 . 1.388(3) ?
    C31 C36 . 1.393(3) ?
    C32 C33 . 1.385(3) ?
    C33 C34 . 1.371(3) ?
    C34 C35 . 1.364(3) ?
    C35 C36 . 1.384(3) ?
    N2 H2 .  .8600 ?
    C11 H11A .  .9700 ?
    C11 H11B .  .9700 ?
    C13 H13A .  .9700 ?
    C13 H13B .  .9700 ?
    C14 H14A .  .9600 ?
    C14 H14B .  .9600 ?
    C14 H14C .  .9600 ?
    C22 H22 .  .9300 ?
    C24 H24 .  .9300 ?
    C25 H25 .  .9300 ?
    C26 H26 .  .9300 ?
    C32 H32 .  .9300 ?
    C33 H33 .  .9300 ?
    C34 H34 .  .9300 ?
    C35 H35 .  .9300 ?
    C36 H36 .  .9300 ?
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
    C1 S1 C11 . . 100.18(9) yes
    C12 O2 C13 . . 117.6(2) ?
    S1 C11 C12 . . 115.70(15) yes
    O1 C12 O2 . . 124.7(2) ?
    O1 C12 C11 . . 126.9(2) ?
    O2 C12 C11 . . 108.31(19) ?
    O2 C13 C14 . . 109.6(3) ?
    S1 C1 N1 . . 120.12(14) yes
    S1 C1 C3 . . 127.98(15) yes
    N1 C1 C3 . . 111.90(17) yes
    C1 N1 C2 . . 105.05(16) yes
    N1 C2 N2 . . 111.27(16) yes
    N1 C2 C21 . . 123.72(17) yes
    N2 C2 C21 . . 125.01(17) yes
    C2 N2 C3 . . 108.46(15) yes
    C1 C3 N2 . . 103.31(16) yes
    C1 C3 C31 . . 133.95(18) yes
    N2 C3 C31 . . 122.73(17) yes
    C2 C21 C22 . . 118.09(17) ?
    C2 C21 C26 . . 122.55(17) ?
    C22 C21 C26 . . 119.36(18) ?
    C21 C22 C23 . . 118.45(18) ?
    C22 C23 C24 . . 123.01(19) ?
    C22 C23 N23 . . 118.39(19) ?
    C24 C23 N23 . . 118.59(18) ?
    C23 C24 C25 . . 117.95(19) ?
    C24 C25 C26 . . 120.7(2) ?
    C21 C26 C25 . . 120.51(19) ?
    O21 N23 O22 . . 123.21(18) ?
    O21 N23 C23 . . 118.52(17) ?
    O22 N23 C23 . . 118.26(19) ?
    C3 C31 C32 . . 121.57(18) ?
    C3 C31 C36 . . 121.00(18) ?
    C32 C31 C36 . . 117.44(18) ?
    C31 C32 C33 . . 120.8(2) ?
    C32 C33 C34 . . 120.7(2) ?
    C33 C34 C35 . . 119.5(2) ?
    C34 C35 C36 . . 120.4(2) ?
    C35 C36 C31 . . 121.1(2) ?
    S1 C11 H11A . . 108.4 ?
    S1 C11 H11B . . 108.4 ?
    C2 N2 H2 . . 125.8 ?
    C3 N2 H2 . . 125.8 ?
    O2 C13 H13A . . 109.7 ?
    O2 C13 H13B . . 109.7 ?
    C12 C11 H11A . . 108.4 ?
    C12 C11 H11B . . 108.4 ?
    C14 C13 H13A . . 109.7 ?
    C14 C13 H13B . . 109.7 ?
    C13 C14 H14A . . 109.5 ?
    C13 C14 H14B . . 109.5 ?
    C13 C14 H14C . . 109.5 ?
    H11A C11 H11B . . 107.4 ?
    H13A C13 H13B . . 108.2 ?
    H14A C14 H14B . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C21 C22 H22 . . 120.8 ?
    C23 C22 H22 . . 120.8 ?
    C23 C24 H24 . . 121.0 ?
    C25 C24 H24 . . 121.0 ?
    C24 C25 H25 . . 119.6 ?
    C26 C25 H25 . . 119.6 ?
    C21 C26 H26 . . 119.7 ?
    C25 C26 H26 . . 119.7 ?
    C31 C32 H32 . . 119.6 ?
    C33 C32 H32 . . 119.6 ?
    C32 C33 H33 . . 119.7 ?
    C34 C33 H33 . . 119.7 ?
    C33 C34 H34 . . 120.2 ?
    C35 C34 H34 . . 120.2 ?
    C34 C35 H35 . . 119.8 ?
    C36 C35 H35 . . 119.8 ?
    C31 C36 H36 . . 119.4 ?
    C35 C36 H36 . . 119.4 ?
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 S1 C11 C12 . . . . 70.19(18) yes
    C13 O2 C12 O1 . . . . 1.6(4) ?
    C13 O2 C12 C11 . . . . -176.5(2) ?
    S1 C11 C12 O1 . . . . 13.9(3) ?
    S1 C11 C12 O2 . . . . -168.09(15) yes
    C12 O2 C13 C14 . . . . -179.1(3) ?
    C11 S1 C1 N1 . . . . -6.30(19) yes
    C11 S1 C1 C3 . . . . 174.3(2) ?
    C3 C1 N1 C2 . . . .  .2(2) ?
    S1 C1 N1 C2 . . . . -179.23(15) ?
    C1 N1 C2 N2 . . . .  .2(2) ?
    C1 N1 C2 C21 . . . . -179.90(18) ?
    N1 C2 N2 C3 . . . .  -.6(2) ?
    C21 C2 N2 C3 . . . . 179.53(19) ?
    N1 C1 C3 N2 . . . .  -.6(2) ?
    S1 C1 C3 N2 . . . . 178.83(15) ?
    N1 C1 C3 C31 . . . . 178.3(2) ?
    S1 C1 C3 C31 . . . . -2.3(4) ?
    C2 N2 C3 C1 . . . .  .7(2) ?
    C2 N2 C3 C31 . . . . -178.37(19) ?
    N1 C2 C21 C26 . . . . -178.9(2) ?
    N2 C2 C21 C26 . . . .  .9(3) ?
    N1 C2 C21 C22 . . . .  .2(3) yes
    N2 C2 C21 C22 . . . . -179.98(19) ?
    C26 C21 C22 C23 . . . .  .4(3) ?
    C2 C21 C22 C23 . . . . -178.78(18) ?
    C21 C22 C23 C24 . . . .  .0(3) ?
    C21 C22 C23 N23 . . . . 178.66(18) ?
    C22 C23 C24 C25 . . . .  -.6(3) ?
    N23 C23 C24 C25 . . . . -179.3(2) ?
    C23 C24 C25 C26 . . . .  .9(4) ?
    C24 C25 C26 C21 . . . .  -.5(4) ?
    C22 C21 C26 C25 . . . .  -.1(3) ?
    C2 C21 C26 C25 . . . . 179.0(2) ?
    C22 C23 N23 O22 . . . . -173.5(2) ?
    C24 C23 N23 O22 . . . . 5.3(3) ?
    C22 C23 N23 O21 . . . . 7.3(3) ?
    C24 C23 N23 O21 . . . . -174.0(2) ?
    C1 C3 C31 C32 . . . . -179.1(2) ?
    N2 C3 C31 C32 . . . .  -.3(3) ?
    C1 C3 C31 C36 . . . .  .9(4) yes
    N2 C3 C31 C36 . . . . 179.6(2) ?
    C36 C31 C32 C33 . . . .  .3(3) ?
    C3 C31 C32 C33 . . . . -179.8(2) ?
    C31 C32 C33 C34 . . . .  .5(4) ?
    C32 C33 C34 C35 . . . .  -.9(4) ?
    C33 C34 C35 C36 . . . .  .6(4) ?
    C34 C35 C36 C31 . . . .  .1(4) ?
    C32 C31 C36 C35 . . . .  -.6(3) ?
    C3 C31 C36 C35 . . . . 179.5(2) ?
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
    N2 H2 O21 4_666  .86 2.46 3.058(2) 128 yes
    N2 H2 O1 3_656  .86 2.64 3.432(3) 153 yes
    C36 H36 S1 1_555  .93 2.54 3.271(2) 136 yes
