##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 986378'
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_journal_date_recd_electronic     2014-01-20
_journal_date_accepted     2014-02-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2014
_journal_volume     70
_journal_issue      3
_journal_page_first     o318
_journal_page_last     o319
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536814003146
_journal_coeditor_code     FJ2659
_publ_contact_author_name     'Jasinski, Jerry P.'
_publ_contact_author_address
;
Department of Chemistry
Keene State College
229 Main Street
Keene, New Hampshire 03435, USA
;
_publ_contact_author_email     jjasinski@keene.edu
_publ_contact_author_fax     ?
_publ_contact_author_phone     '603 358-2563'
_publ_section_title
;
3-(1<i>H</i>-Imidazol-1-yl)propanaminium 2-carboxy-4,6-dinitrophenolate
;
loop_
    _publ_author_name
    _publ_author_address
    'Yamuna, Thammarse S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri, Mysore 570 006, India
;
    'Kaur, Manpreet'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri, Mysore 570 006, India
;
    'Anderson, Brian J.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene, NH 03435-2001, USA
;
    'Jasinski, Jerry P.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene, NH 03435-2001, USA
;
    'Yathirajan, H.S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri, Mysore 570 006, India
;
_publ_section_synopsis     .
_chemical_name_systematic
;
3-(1<i>H</i>-Imidazol-1-yl)propanaminium 2-carboxy-4,6-dinitrophenolate
;
_chemical_name_common
;
1-3-aminopropyl imidazolium 3,5- dinitrosalicylate
;
_chemical_formula_moiety     'C6 H12 N3 +, C7 H3 N2 O7 -'
_chemical_formula_sum     'C13 H15 N5 O7'
_chemical_formula_iupac     'C6 H12 N3 +, C7 H3 N2 O7 -'
_chemical_formula_weight     353.30
_chemical_melting_point     ?
_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.
;
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.0109(4)
_cell_length_b     10.6617(8)
_cell_length_c     10.7454(7)
_cell_angle_alpha     93.075(6)
_cell_angle_beta     95.863(5)
_cell_angle_gamma     104.944(6)
_cell_volume     769.30(9)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2218
_cell_measurement_theta_min     4.1468
_cell_measurement_theta_max     72.3278
_cell_measurement_temperature     173(2)
_exptl_crystal_description     irregular
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.525
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     368
_exptl_absorpt_coefficient_mu     1.085
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_shelx_estimated_absorpt_T_min     ?
_shelx_estimated_absorpt_T_max     ?
_exptl_absorpt_correction_T_min     0.92490
_exptl_absorpt_correction_T_max     1.00000
_exptl_special_details     ?
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method     '\w scans'
_diffrn_detector_area_resol_mean     16.0416
_diffrn_reflns_number     4664
_diffrn_reflns_av_R_equivalents     0.0264
_diffrn_reflns_theta_min     4.150
_diffrn_reflns_theta_max     72.478
_diffrn_reflns_theta_full     67.684
_diffrn_measured_fraction_theta_max     0.967
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     5
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_refine_special_details     ?
_reflns_number_total     2953
_reflns_number_gt     2582
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0475
_refine_ls_R_factor_gt     0.0422
_refine_ls_wR_factor_gt     0.1151
_refine_ls_wR_factor_ref     0.1216
_refine_ls_goodness_of_fit_ref     1.044
_refine_ls_restrained_S_all     1.044
_refine_ls_number_reflns     2953
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.1101P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.249
_refine_diff_density_min     -0.253
_refine_ls_extinction_method     'SHELXL-2012 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.0087(12)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
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'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis PRO (Agilent, 2012)'
_computing_cell_refinement     'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction     'CrysAlis RED (Agilent, 2012)'
_computing_structure_solution     'SUPERFLIP (Palatinus & Chapuis, 2007)'
_computing_structure_refinement     'SHELXL-2012 (Sheldrick, 2008)'
_computing_molecular_graphics     'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material     'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1B -0.19166(16) 0.67530(11) 0.52669(10) 0.0288(3) Uani d 1 . .
    O O2B -0.38294(16) 0.47146(11) 0.40815(11) 0.0309(3) Uani d 1 . .
    H H2B -0.3493 0.5402 0.4563 0.046 Uiso calc 1 . .
    O O3B -0.25490(16) 0.37708(11) 0.26154(11) 0.0308(3) Uani d 1 . .
    O O4B 0.41267(18) 0.58644(12) 0.16868(12) 0.0360(3) Uani d 1 . .
    O O5B 0.59770(17) 0.75622(12) 0.28233(13) 0.0378(3) Uani d 1 . .
    O O6B 0.34447(19) 0.93705(13) 0.62652(14) 0.0466(4) Uani d 1 . .
    O O7B 0.02866(19) 0.91669(12) 0.61489(13) 0.0407(3) Uani d 1 . .
    N N1B 0.1720(2) 0.88464(13) 0.58134(13) 0.0293(3) Uani d 1 . .
    N N2B 0.43937(19) 0.67328(13) 0.25380(13) 0.0277(3) Uani d 1 . .
    C C1B -0.0459(2) 0.68012(14) 0.46271(13) 0.0220(3) Uani d 1 . .
    C C2B -0.0571(2) 0.57869(14) 0.36592(13) 0.0216(3) Uani d 1 . .
    C C3B 0.0986(2) 0.57928(14) 0.29803(13) 0.0224(3) Uani d 1 . .
    H H3B 0.0860 0.5126 0.2331 0.027 Uiso calc 1 . .
    C C4B 0.2742(2) 0.67709(15) 0.32417(14) 0.0235(3) Uani d 1 . .
    C C5B 0.2969(2) 0.77675(14) 0.41652(14) 0.0242(3) Uani d 1 . .
    H H5B 0.4187 0.8428 0.4339 0.029 Uiso calc 1 . .
    C C6B 0.1396(2) 0.77858(15) 0.48287(14) 0.0240(3) Uani d 1 . .
    C C7B -0.2410(2) 0.46764(15) 0.34003(14) 0.0240(3) Uani d 1 . .
    N N1A -0.2236(2) 0.05132(13) -0.17302(13) 0.0301(3) Uani d 1 . .
    N N2A -0.01482(18) 0.22563(12) -0.06974(12) 0.0236(3) Uani d 1 . .
    N N3A 0.34673(18) 0.20535(12) 0.28180(12) 0.0247(3) Uani d 1 . .
    H H3AA 0.3273 0.1193 0.2584 0.030 Uiso calc 1 . .
    H H3AB 0.3097 0.2146 0.3598 0.030 Uiso calc 1 . .
    H H3AC 0.4776 0.2474 0.2829 0.030 Uiso calc 1 . .
    C C1A -0.0393(2) 0.12597(15) -0.15759(15) 0.0267(3) Uani d 1 . .
    H H1A 0.0635 0.1112 -0.2029 0.032 Uiso calc 1 . .
    C C2A -0.3211(2) 0.10673(16) -0.08994(16) 0.0311(4) Uani d 1 . .
    H H2A -0.4575 0.0745 -0.0793 0.037 Uiso calc 1 . .
    C C3A -0.1954(2) 0.21366(16) -0.02562(15) 0.0290(4) Uani d 1 . .
    H H3A -0.2257 0.2692 0.0372 0.035 Uiso calc 1 . .
    C C4A 0.1721(2) 0.32486(15) -0.02842(14) 0.0265(3) Uani d 1 . .
    H H4AA 0.1419 0.4032 0.0094 0.032 Uiso calc 1 . .
    H H4AB 0.2423 0.3502 -0.1023 0.032 Uiso calc 1 . .
    C C5A 0.3076(2) 0.27761(16) 0.06655(14) 0.0270(3) Uani d 1 . .
    H H5AA 0.3236 0.1929 0.0335 0.032 Uiso calc 1 . .
    H H5AB 0.4405 0.3407 0.0792 0.032 Uiso calc 1 . .
    C C6A 0.2253(2) 0.26209(16) 0.19094(14) 0.0276(3) Uani d 1 . .
    H H6AA 0.2200 0.3483 0.2271 0.033 Uiso calc 1 . .
    H H6AB 0.0877 0.2051 0.1769 0.033 Uiso calc 1 . .
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
    O1B 0.0263(6) 0.0300(6) 0.0273(6) 0.0012(5) 0.0097(4) -0.0047(4)
    O2B 0.0247(6) 0.0304(6) 0.0321(6) -0.0027(4) 0.0082(5) -0.0070(5)
    O3B 0.0276(6) 0.0282(6) 0.0318(6) 0.0003(5) 0.0045(5) -0.0081(5)
    O4B 0.0360(6) 0.0319(6) 0.0414(7) 0.0081(5) 0.0168(5) -0.0040(5)
    O5B 0.0229(6) 0.0376(7) 0.0501(8) 0.0011(5) 0.0111(5) 0.0012(6)
    O6B 0.0351(7) 0.0402(8) 0.0540(8) -0.0004(6) -0.0049(6) -0.0192(6)
    O7B 0.0393(7) 0.0324(7) 0.0472(8) 0.0026(5) 0.0160(6) -0.0121(6)
    N1B 0.0319(7) 0.0233(7) 0.0293(7) 0.0012(5) 0.0057(6) -0.0025(5)
    N2B 0.0253(7) 0.0258(7) 0.0339(7) 0.0072(5) 0.0088(5) 0.0060(5)
    C1B 0.0230(7) 0.0232(7) 0.0194(7) 0.0049(6) 0.0033(5) 0.0023(6)
    C2B 0.0215(7) 0.0215(7) 0.0207(7) 0.0035(6) 0.0021(5) 0.0028(6)
    C3B 0.0255(7) 0.0216(7) 0.0210(7) 0.0072(6) 0.0043(6) 0.0016(5)
    C4B 0.0220(7) 0.0248(7) 0.0258(7) 0.0076(6) 0.0066(6) 0.0059(6)
    C5B 0.0215(7) 0.0221(7) 0.0268(7) 0.0017(6) 0.0023(6) 0.0051(6)
    C6B 0.0270(8) 0.0208(7) 0.0226(7) 0.0041(6) 0.0017(6) 0.0002(6)
    C7B 0.0240(7) 0.0253(7) 0.0213(7) 0.0047(6) 0.0016(5) 0.0001(6)
    N1A 0.0291(7) 0.0246(7) 0.0347(7) 0.0050(5) 0.0016(6) -0.0005(6)
    N2A 0.0241(6) 0.0230(6) 0.0229(6) 0.0049(5) 0.0032(5) 0.0002(5)
    N3A 0.0258(6) 0.0224(6) 0.0241(6) 0.0041(5) 0.0025(5) -0.0028(5)
    C1A 0.0273(8) 0.0256(8) 0.0277(8) 0.0078(6) 0.0050(6) -0.0019(6)
    C2A 0.0262(8) 0.0311(8) 0.0354(9) 0.0045(6) 0.0070(6) 0.0059(7)
    C3A 0.0293(8) 0.0308(8) 0.0286(8) 0.0093(6) 0.0093(6) 0.0013(6)
    C4A 0.0268(8) 0.0245(7) 0.0248(7) 0.0007(6) 0.0048(6) -0.0001(6)
    C5A 0.0237(7) 0.0293(8) 0.0258(8) 0.0029(6) 0.0054(6) -0.0020(6)
    C6A 0.0301(8) 0.0301(8) 0.0256(8) 0.0124(6) 0.0060(6) 0.0017(6)
_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
    O1B C1B . 1.2803(18) ?
    O2B H2B . 0.8400 ?
    O2B C7B . 1.3019(18) ?
    O3B C7B . 1.2249(18) ?
    O4B N2B . 1.2303(18) ?
    O5B N2B . 1.2261(18) ?
    O6B N1B . 1.2300(18) ?
    O7B N1B . 1.2224(18) ?
    N1B C6B . 1.4629(19) ?
    N2B C4B . 1.4540(18) ?
    C1B C2B . 1.441(2) ?
    C1B C6B . 1.433(2) ?
    C2B C3B . 1.373(2) ?
    C2B C7B . 1.498(2) ?
    C3B H3B . 0.9500 ?
    C3B C4B . 1.385(2) ?
    C4B C5B . 1.381(2) ?
    C5B H5B . 0.9500 ?
    C5B C6B . 1.377(2) ?
    N1A C1A . 1.320(2) ?
    N1A C2A . 1.375(2) ?
    N2A C1A . 1.3472(19) ?
    N2A C3A . 1.3748(19) ?
    N2A C4A . 1.4660(19) ?
    N3A H3AA . 0.9100 ?
    N3A H3AB . 0.9100 ?
    N3A H3AC . 0.9100 ?
    N3A C6A . 1.4844(19) ?
    C1A H1A . 0.9500 ?
    C2A H2A . 0.9500 ?
    C2A C3A . 1.352(2) ?
    C3A H3A . 0.9500 ?
    C4A H4AA . 0.9900 ?
    C4A H4AB . 0.9900 ?
    C4A C5A . 1.517(2) ?
    C5A H5AA . 0.9900 ?
    C5A H5AB . 0.9900 ?
    C5A C6A . 1.510(2) ?
    C6A H6AA . 0.9900 ?
    C6A H6AB . 0.9900 ?
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
    C7B O2B H2B . . 109.5 ?
    O6B N1B C6B . . 117.54(13) ?
    O7B N1B O6B . . 123.30(14) ?
    O7B N1B C6B . . 119.17(13) ?
    O4B N2B C4B . . 118.05(13) ?
    O5B N2B O4B . . 123.43(13) ?
    O5B N2B C4B . . 118.52(13) ?
    O1B C1B C2B . . 120.31(13) ?
    O1B C1B C6B . . 124.78(14) ?
    C6B C1B C2B . . 114.84(13) ?
    C1B C2B C7B . . 119.59(13) ?
    C3B C2B C1B . . 121.69(14) ?
    C3B C2B C7B . . 118.70(13) ?
    C2B C3B H3B . . 120.0 ?
    C2B C3B C4B . . 120.03(14) ?
    C4B C3B H3B . . 120.0 ?
    C3B C4B N2B . . 119.02(13) ?
    C5B C4B N2B . . 119.37(13) ?
    C5B C4B C3B . . 121.60(13) ?
    C4B C5B H5B . . 120.7 ?
    C6B C5B C4B . . 118.69(14) ?
    C6B C5B H5B . . 120.7 ?
    C1B C6B N1B . . 120.14(13) ?
    C5B C6B N1B . . 116.69(13) ?
    C5B C6B C1B . . 123.12(14) ?
    O2B C7B C2B . . 116.03(13) ?
    O3B C7B O2B . . 121.99(14) ?
    O3B C7B C2B . . 121.96(13) ?
    C1A N1A C2A . . 105.07(13) ?
    C1A N2A C3A . . 106.97(13) ?
    C1A N2A C4A . . 125.58(13) ?
    C3A N2A C4A . . 127.43(13) ?
    H3AA N3A H3AB . . 109.5 ?
    H3AA N3A H3AC . . 109.5 ?
    H3AB N3A H3AC . . 109.5 ?
    C6A N3A H3AA . . 109.5 ?
    C6A N3A H3AB . . 109.5 ?
    C6A N3A H3AC . . 109.5 ?
    N1A C1A N2A . . 111.69(13) ?
    N1A C1A H1A . . 124.2 ?
    N2A C1A H1A . . 124.2 ?
    N1A C2A H2A . . 124.8 ?
    C3A C2A N1A . . 110.33(14) ?
    C3A C2A H2A . . 124.8 ?
    N2A C3A H3A . . 127.0 ?
    C2A C3A N2A . . 105.94(14) ?
    C2A C3A H3A . . 127.0 ?
    N2A C4A H4AA . . 109.1 ?
    N2A C4A H4AB . . 109.1 ?
    N2A C4A C5A . . 112.48(12) ?
    H4AA C4A H4AB . . 107.8 ?
    C5A C4A H4AA . . 109.1 ?
    C5A C4A H4AB . . 109.1 ?
    C4A C5A H5AA . . 109.3 ?
    C4A C5A H5AB . . 109.3 ?
    H5AA C5A H5AB . . 108.0 ?
    C6A C5A C4A . . 111.50(12) ?
    C6A C5A H5AA . . 109.3 ?
    C6A C5A H5AB . . 109.3 ?
    N3A C6A C5A . . 112.37(12) ?
    N3A C6A H6AA . . 109.1 ?
    N3A C6A H6AB . . 109.1 ?
    C5A C6A H6AA . . 109.1 ?
    C5A C6A H6AB . . 109.1 ?
    H6AA C6A H6AB . . 107.9 ?
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
    O1B C1B C2B C3B . . . . -178.23(13) ?
    O1B C1B C2B C7B . . . . 0.3(2) ?
    O1B C1B C6B N1B . . . . -0.9(2) ?
    O1B C1B C6B C5B . . . . 176.43(14) ?
    O4B N2B C4B C3B . . . . 3.8(2) ?
    O4B N2B C4B C5B . . . . -177.14(13) ?
    O5B N2B C4B C3B . . . . -176.02(14) ?
    O5B N2B C4B C5B . . . . 3.0(2) ?
    O6B N1B C6B C1B . . . . 154.04(15) ?
    O6B N1B C6B C5B . . . . -23.4(2) ?
    O7B N1B C6B C1B . . . . -25.8(2) ?
    O7B N1B C6B C5B . . . . 156.73(14) ?
    N2B C4B C5B C6B . . . . -179.60(13) ?
    C1B C2B C3B C4B . . . . 1.8(2) ?
    C1B C2B C7B O2B . . . . 0.7(2) ?
    C1B C2B C7B O3B . . . . -177.60(13) ?
    C2B C1B C6B N1B . . . . -178.03(12) ?
    C2B C1B C6B C5B . . . . -0.7(2) ?
    C2B C3B C4B N2B . . . . 177.99(13) ?
    C2B C3B C4B C5B . . . . -1.0(2) ?
    C3B C2B C7B O2B . . . . 179.26(13) ?
    C3B C2B C7B O3B . . . . 1.0(2) ?
    C3B C4B C5B C6B . . . . -0.6(2) ?
    C4B C5B C6B N1B . . . . 178.87(13) ?
    C4B C5B C6B C1B . . . . 1.5(2) ?
    C6B C1B C2B C3B . . . . -0.9(2) ?
    C6B C1B C2B C7B . . . . 177.58(12) ?
    C7B C2B C3B C4B . . . . -176.73(13) ?
    N1A C2A C3A N2A . . . . 0.13(18) ?
    N2A C4A C5A C6A . . . . -69.71(16) ?
    C1A N1A C2A C3A . . . . 0.02(18) ?
    C1A N2A C3A C2A . . . . -0.23(17) ?
    C1A N2A C4A C5A . . . . -80.85(18) ?
    C2A N1A C1A N2A . . . . -0.17(18) ?
    C3A N2A C1A N1A . . . . 0.26(18) ?
    C3A N2A C4A C5A . . . . 97.42(17) ?
    C4A N2A C1A N1A . . . . 178.83(13) ?
    C4A N2A C3A C2A . . . . -178.77(14) ?
    C4A C5A C6A N3A . . . . 175.16(12) ?
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
    O2B H2B O1B . 0.84 1.66 2.4484(15) 155.0
    N3A H3AA N1A 2_555 0.91 1.92 2.7987(19) 162
    N3A H3AB O1B 2_566 0.91 2.03 2.8153(17) 144
    N3A H3AC O3B 1_655 0.91 2.07 2.9546(17) 165
    C4A H4AB O4B 2_665 0.99 2.53 3.3572(19) 142
_shelx_hkl_checksum     12198
_shelx_res_checksum     45662
_iucr_refine_instructions_details
;
TITL HSY-628B in P-1 #2
CELL 1.54184 7.0109 10.66174 10.74536 93.0753 95.8629 104.9436
ZERR 2 0.00043 0.00078 0.00069 0.0056 0.0052 0.0058
LATT 1
SFAC C H N O
UNIT 26 30 10 14
EQIV $1 -X,1-Y,1-Z
EQIV $2 1+X,+Y,+Z
EQIV $3 -X,-Y,-Z
EQIV $4 1-X,1-Y,-Z
EQIV $5 +X,-1+Y,-1+Z
L.S. 25
PLAN  15
TEMP -100(2)
HTAB O2B O1B
HTAB N3A O1B_$1
HTAB N3A O3B_$2
HTAB N3A N1A_$3
HTAB C1A O5B_$4
HTAB C1A O7B_$5
HTAB C4A O4B
HTAB C4A O4B_$4
HTAB C4A O5B_$4
HTAB C5A O3B_$2
HTAB C6A O4B
REM reset to P-1 #2
BOND $H
MORE -1
fmap 2
acta
CONF
OMIT -1 -3 6
OMIT -1 -1 1
OMIT 0 -1 1
REM <HKL>H:/Prof.Yathirajan%202013/HSY-628-new%20data%20set/HSY-628-new-mk/HSY
REM -628B.hkl</HKL>
WGHT    0.068200    0.110100
EXTI    0.008745
FVAR      10.78636
O1B   4   -0.191656    0.675298    0.526686    11.00000    0.02626    0.03003 =
         0.02731   -0.00469    0.00969    0.00120
O2B   4   -0.382938    0.471460    0.408151    11.00000    0.02469    0.03036 =
         0.03206   -0.00702    0.00817   -0.00265
AFIX 147
H2B   2   -0.349304    0.540195    0.456300    11.00000   -1.50000
AFIX   0
O3B   4   -0.254901    0.377076    0.261545    11.00000    0.02764    0.02817 =
         0.03176   -0.00809    0.00451    0.00029
O4B   4    0.412671    0.586442    0.168677    11.00000    0.03602    0.03187 =
         0.04137   -0.00402    0.01679    0.00806
O5B   4    0.597697    0.756221    0.282327    11.00000    0.02294    0.03759 =
         0.05010    0.00117    0.01114    0.00110
O6B   4    0.344472    0.937052    0.626518    11.00000    0.03508    0.04019 =
         0.05401   -0.01923   -0.00489   -0.00045
O7B   4    0.028655    0.916687    0.614888    11.00000    0.03933    0.03241 =
         0.04720   -0.01209    0.01599    0.00264
N1B   3    0.171977    0.884645    0.581336    11.00000    0.03185    0.02329 =
         0.02927   -0.00251    0.00568    0.00121
N2B   3    0.439374    0.673277    0.253804    11.00000    0.02528    0.02579 =
         0.03387    0.00599    0.00883    0.00723
C1B   1   -0.045923    0.680119    0.462714    11.00000    0.02298    0.02319 =
         0.01938    0.00230    0.00330    0.00492
C2B   1   -0.057125    0.578687    0.365919    11.00000    0.02152    0.02153 =
         0.02070    0.00282    0.00207    0.00353
C3B   1    0.098637    0.579277    0.298027    11.00000    0.02555    0.02159 =
         0.02101    0.00158    0.00433    0.00719
AFIX  43
H3B   2    0.085976    0.512552    0.233081    11.00000   -1.20000
AFIX   0
C4B   1    0.274203    0.677092    0.324172    11.00000    0.02196    0.02479 =
         0.02578    0.00593    0.00664    0.00759
C5B   1    0.296907    0.776753    0.416518    11.00000    0.02154    0.02214 =
         0.02676    0.00507    0.00231    0.00165
AFIX  43
H5B   2    0.418679    0.842759    0.433932    11.00000   -1.20000
AFIX   0
C6B   1    0.139567    0.778576    0.482867    11.00000    0.02703    0.02082 =
         0.02261    0.00020    0.00170    0.00415
C7B   1   -0.240957    0.467640    0.340032    11.00000    0.02398    0.02530 =
         0.02129    0.00010    0.00165    0.00474
N1A   3   -0.223596    0.051319   -0.173024    11.00000    0.02908    0.02464 =
         0.03473   -0.00046    0.00162    0.00502
N2A   3   -0.014818    0.225629   -0.069740    11.00000    0.02412    0.02302 =
         0.02291    0.00019    0.00325    0.00494
N3A   3    0.346726    0.205354    0.281799    11.00000    0.02576    0.02237 =
         0.02406   -0.00277    0.00253    0.00412
AFIX 137
H3AA  2    0.327342    0.119254    0.258447    11.00000   -1.20000
H3AB  2    0.309710    0.214615    0.359786    11.00000   -1.20000
H3AC  2    0.477590    0.247414    0.282865    11.00000   -1.20000
AFIX   0
C1A   1   -0.039266    0.125967   -0.157590    11.00000    0.02726    0.02555 =
         0.02771   -0.00191    0.00501    0.00780
AFIX  43
H1A   2    0.063515    0.111221   -0.202867    11.00000   -1.20000
AFIX   0
C2A   1   -0.321146    0.106731   -0.089938    11.00000    0.02621    0.03105 =
         0.03540    0.00590    0.00702    0.00447
AFIX  43
H2A   2   -0.457505    0.074462   -0.079256    11.00000   -1.20000
AFIX   0
C3A   1   -0.195414    0.213657   -0.025619    11.00000    0.02928    0.03084 =
         0.02863    0.00128    0.00925    0.00925
AFIX  43
H3A   2   -0.225659    0.269181    0.037225    11.00000   -1.20000
AFIX   0
C4A   1    0.172080    0.324862   -0.028422    11.00000    0.02685    0.02448 =
         0.02485   -0.00011    0.00482    0.00065
AFIX  23
H4AA  2    0.141924    0.403228    0.009390    11.00000   -1.20000
H4AB  2    0.242265    0.350183   -0.102333    11.00000   -1.20000
AFIX   0
C5A   1    0.307629    0.277611    0.066551    11.00000    0.02370    0.02927 =
         0.02580   -0.00205    0.00535    0.00295
AFIX  23
H5AA  2    0.323596    0.192915    0.033474    11.00000   -1.20000
H5AB  2    0.440497    0.340730    0.079152    11.00000   -1.20000
AFIX   0
C6A   1    0.225259    0.262088    0.190940    11.00000    0.03007    0.03008 =
         0.02556    0.00167    0.00597    0.01241
AFIX  23
H6AA  2    0.219966    0.348326    0.227122    11.00000   -1.20000
H6AB  2    0.087703    0.205114    0.176940    11.00000   -1.20000
AFIX   0
HKLF 4
REM  HSY-628B in P-1 #2
REM R1 =  0.0422 for    2582 Fo > 4sig(Fo)  and  0.0475 for all    2953 data
REM    229 parameters refined using      0 restraints
END
WGHT      0.0682      0.1101
REM Highest difference peak  0.249,  deepest hole -0.253,  1-sigma level  0.056
Q1    1   0.2904  0.9734  0.5765  11.00000  0.05    0.25
Q2    1  -0.1403  0.5280  0.3657  11.00000  0.05    0.24
Q3    1  -0.0653  0.6345  0.3854  11.00000  0.05    0.22
Q4    1   0.1703  0.6532  0.2854  11.00000  0.05    0.21
Q5    1   0.0024  0.6072  0.3187  11.00000  0.05    0.20
Q6    1   0.0398  0.7564  0.4529  11.00000  0.05    0.20
Q7    1   0.0963  0.2731  0.2128  11.00000  0.05    0.20
Q8    1  -0.3386  0.2973  0.2827  11.00000  0.05    0.20
Q9    1   0.2145  0.6055  0.3425  11.00000  0.05    0.20
Q10   1   0.1927  0.8067  0.4295  11.00000  0.05    0.19
Q11   1  -0.2660  0.6073  0.5171  11.00000  0.05    0.19
Q12   1   0.2585  0.2582  0.1264  11.00000  0.05    0.18
Q13   1   0.0622  0.2764 -0.0551  11.00000  0.05    0.18
Q14   1  -0.2542  0.2963  0.3219  11.00000  0.05    0.18
Q15   1   0.2869  0.7032  0.3800  11.00000  0.05    0.17
;