##############################################################################
###                                                                        ###
###        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/  #
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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-12-07
_journal_date_accepted     2006-12-11
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      1
_journal_page_first     o354
_journal_page_last     o356
_journal_paper_category     EO
_journal_coeditor_code     SJ2197
_publ_contact_author_name     'Professor K. Sivakumar'
_publ_contact_author_address
;
Department of Physics
Anna University
Chennai 600 025
India
;
_publ_contact_author_email     surya@annauniv.edu
_publ_contact_author_fax     '+91 44 22203160'
_publ_contact_author_phone     '+91 44 22203146'
_publ_section_title
;
A 2:1 complex of 2-nitroaniline and picric acid
;
loop_
    _publ_author_name
    _publ_author_address
    'Kolandaivelu Saminathan'
;
Department of Physics
Anna University
Chennai 600 025
India
;
    'Kandasamy Sivakumar'
;
Department of Physics
Anna University
Chennai 600 025
India
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
2-nitroaniline--picric acid  (2/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2C6 H6 N2 O2 , C6 H3 N3 O7'
_chemical_formula_sum     'C18 H15 N7 O11'
_chemical_formula_iupac     '2C6 H6 N2 O2 , C6 H3 N3 O7'
_chemical_formula_weight     505.37
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C c'
_symmetry_space_group_name_Hall     'C -2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    'x, -y, z+1/2'
    'x+1/2, y+1/2, z'
    'x+1/2, -y+1/2, z+1/2'
_cell_length_a     10.3644(17)
_cell_length_b     15.1394(19)
_cell_length_c     14.1042(15)
_cell_angle_alpha     90.00
_cell_angle_beta     106.943(11)
_cell_angle_gamma     90.00
_cell_volume     2117.0(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     15
_cell_measurement_theta_max     35
_cell_measurement_temperature     293(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     Red
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.26
_exptl_crystal_size_min     0.15
_exptl_crystal_density_diffrn     1.586
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1040
_exptl_absorpt_coefficient_mu     1.168
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al.,  1968)'
_exptl_absorpt_correction_T_min     0.7553
_exptl_absorpt_correction_T_max     0.8706
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2035
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0152
_diffrn_reflns_theta_min     5.33
_diffrn_reflns_theta_max     67.96
_diffrn_reflns_theta_full     67.96
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     2
_diffrn_standards_interval_count     100
_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     2035
_reflns_number_gt     1654
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0670
_refine_ls_R_factor_gt     0.0558
_refine_ls_wR_factor_gt     0.1650
_refine_ls_wR_factor_ref     0.1790
_refine_ls_goodness_of_fit_ref     1.088
_refine_ls_restrained_S_all     1.085
_refine_ls_number_reflns     1923
_refine_ls_number_parameters     326
_refine_ls_number_restraints     10
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.1298P)²+0.4588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_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     0.405
_refine_diff_density_min     -0.258
_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' 0.0181 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     'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_cell_refinement     'CAD-4 EXPRESS'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
                              'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material     SHELXL97
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
    O O1 0.5712(4) 0.5211(3) 0.8386(3) 0.0715(9) Uani d . 1 . .
    H H1 0.5646 0.4681 0.8265 0.107 Uiso calc R 1 . .
    C C1 0.5545(4) 0.5656(3) 0.7555(4) 0.0542(9) Uani d . 1 . .
    C C2 0.5251(5) 0.5283(3) 0.6599(4) 0.0564(10) Uani d . 1 . .
    C C3 0.5066(5) 0.5771(4) 0.5756(4) 0.0620(12) Uani d . 1 . .
    H H3 0.4877 0.5501 0.5138 0.074 Uiso calc R 1 . .
    C C4 0.5168(5) 0.6689(4) 0.5849(4) 0.0620(11) Uani d . 1 . .
    C C5 0.5429(6) 0.7096(4) 0.6757(4) 0.0694(13) Uani d . 1 . .
    H H5 0.5474 0.7708 0.6809 0.083 Uiso calc R 1 . .
    C C6 0.5619(5) 0.6579(3) 0.7582(4) 0.0614(11) Uani d . 1 . .
    N N1 0.5135(6) 0.4329(3) 0.6484(4) 0.0769(13) Uani d . 1 . .
    O O2 0.5327(7) 0.3880(3) 0.7234(4) 0.1091(18) Uani d . 1 . .
    O O3 0.4862(7) 0.4022(4) 0.5669(4) 0.1161(19) Uani d . 1 . .
    N N2 0.4993(6) 0.7230(4) 0.4958(4) 0.0834(14) Uani d . 1 . .
    O O4 0.4930(7) 0.6849(4) 0.4184(4) 0.1066(16) Uani d . 1 . .
    O O5 0.4966(8) 0.8030(4) 0.5042(5) 0.119(2) Uani d . 1 . .
    N N3 0.5957(6) 0.7027(3) 0.8548(4) 0.0788(13) Uani d . 1 . .
    O O6 0.5280(7) 0.7672(3) 0.8604(5) 0.1132(18) Uani d . 1 . .
    O O7 0.6889(6) 0.6751(4) 0.9204(4) 0.1117(19) Uani d . 1 . .
    C C7A 0.8376(4) 0.5874(3) 0.6048(3) 0.0498(9) Uani d D 1 . .
    C C8A 0.8704(4) 0.6175(3) 0.7033(3) 0.0520(10) Uani d D 1 . .
    C C9A 0.8913(5) 0.5507(4) 0.7757(4) 0.0692(13) Uani d D 1 . .
    H H9A 0.9138 0.5664 0.8423 0.083 Uiso calc R 1 . .
    C C10A 0.8791(6) 0.4630(4) 0.7503(6) 0.087(2) Uani d D 1 . .
    H H10A 0.8933 0.4205 0.8000 0.104 Uiso calc R 1 . .
    C C11A 0.8466(6) 0.4367(4) 0.6534(6) 0.0832(18) Uani d D 1 . .
    H H11A 0.8383 0.3769 0.6376 0.100 Uiso calc R 1 . .
    C C12A 0.8264(5) 0.4979(3) 0.5807(4) 0.0665(12) Uani d D 1 . .
    H H12A 0.8051 0.4803 0.5148 0.080 Uiso calc R 1 . .
    N N4A 0.8125(5) 0.6482(3) 0.5233(3) 0.0708(11) Uani d D 1 . .
    O O8A 0.7895(7) 0.6210(4) 0.4383(4) 0.1121(18) Uani d . 1 . .
    O O9A 0.8110(6) 0.7275(3) 0.5390(4) 0.0986(15) Uani d . 1 . .
    N N5A 0.8799(6) 0.7019(3) 0.7302(4) 0.0800(13) Uani d D 1 . .
    H H5A 0.8656 0.7426 0.6858 0.096 Uiso calc R 1 . .
    H H5B 0.9005 0.7158 0.7919 0.096 Uiso calc R 1 . .
    C C7B 0.2104(4) 0.5352(3) 0.7276(3) 0.0640(12) Uani d D 1 . .
    C C8B 0.2222(6) 0.6189(3) 0.7726(4) 0.0814(16) Uani d D 1 . .
    C C9B 0.1988(7) 0.6936(5) 0.7105(8) 0.134(4) Uani d D 1 . .
    H H9B 0.2047 0.7504 0.7366 0.161 Uiso calc R 1 . .
    C C10B 0.1671(11) 0.6799(9) 0.6102(8) 0.173(7) Uani d D 1 . .
    H H10B 0.1527 0.7301 0.5705 0.207 Uiso calc R 1 . .
    C C11B 0.1542(9) 0.6004(9) 0.5624(6) 0.132(4) Uani d D 1 . .
    H H11B 0.1316 0.5950 0.4938 0.158 Uiso calc R 1 . .
    C C12B 0.1776(6) 0.5305(7) 0.6247(5) 0.123(4) Uani d D 1 . .
    H H12B 0.1714 0.4745 0.5965 0.147 Uiso calc R 1 . .
    N N4B 0.2305(6) 0.4559(3) 0.7860(6) 0.106(2) Uani d D 1 . .
    N N5B 0.2518(8) 0.6345(6) 0.8693(4) 0.126(3) Uani d D 1 . .
    H H5C 0.2657 0.5912 0.9104 0.152 Uiso calc R 1 . .
    H H5D 0.2570 0.6880 0.8907 0.152 Uiso calc R 1 . .
    O O8B 0.2215(9) 0.3857(4) 0.7437(8) 0.171(4) Uani d . 1 . .
    O O9B 0.2553(8) 0.4606(5) 0.8769(6) 0.136(2) Uani d . 1 . .
_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
    O1 C1 . 1.319(6) ?
    O1 H1 . 0.8200 ?
    C1 C6 . 1.399(7) ?
    C1 C2 . 1.410(7) ?
    C2 C3 . 1.366(7) ?
    C2 N1 . 1.456(7) ?
    C3 C4 . 1.396(8) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.375(8) ?
    C4 N2 . 1.467(6) ?
    C5 C6 . 1.369(7) ?
    C5 H5 . 0.9300 ?
    C6 N3 . 1.469(7) ?
    N1 O3 . 1.194(7) ?
    N1 O2 . 1.224(7) ?
    N2 O4 . 1.219(8) ?
    N2 O5 . 1.219(8) ?
    N3 O7 . 1.202(7) ?
    N3 O6 . 1.219(6) ?
    C7A C12A . 1.393(6) ?
    C7A C8A . 1.407(5) ?
    C7A N4A . 1.436(5) ?
    C8A N5A . 1.329(5) ?
    C8A C9A . 1.408(6) ?
    C9A C10A . 1.371(9) ?
    C9A H9A . 0.9300 ?
    C10A C11A . 1.368(10) ?
    C10A H10A . 0.9300 ?
    C11A C12A . 1.352(8) ?
    C11A H11A . 0.9300 ?
    C12A H12A . 0.9300 ?
    N4A O9A . 1.222(7) ?
    N4A O8A . 1.224(7) ?
    N5A H5A . 0.8600 ?
    N5A H5B . 0.8600 ?
    C7B C12B . 1.393(6) ?
    C7B C8B . 1.407(5) ?
    C7B N4B . 1.436(5) ?
    C8B N5B . 1.328(5) ?
    C8B C9B . 1.408(6) ?
    C9B C10B . 1.371(9) ?
    C9B H9B . 0.9300 ?
    C10B C11B . 1.368(10) ?
    C10B H10B . 0.9300 ?
    C11B C12B . 1.352(8) ?
    C11B H11B . 0.9300 ?
    C12B H12B . 0.9300 ?
    N4B O8B . 1.210(9) ?
    N4B O9B . 1.234(10) ?
    N5B H5C . 0.8600 ?
    N5B H5D . 0.8600 ?
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 O1 H1 . . 109.5 ?
    O1 C1 C6 . . 119.5(4) ?
    O1 C1 C2 . . 125.6(4) ?
    C6 C1 C2 . . 114.9(4) ?
    C3 C2 C1 . . 123.5(5) ?
    C3 C2 N1 . . 117.0(5) ?
    C1 C2 N1 . . 119.5(4) ?
    C2 C3 C4 . . 117.9(4) ?
    C2 C3 H3 . . 121.0 ?
    C4 C3 H3 . . 121.0 ?
    C5 C4 C3 . . 121.5(4) ?
    C5 C4 N2 . . 119.3(5) ?
    C3 C4 N2 . . 119.2(5) ?
    C6 C5 C4 . . 118.4(5) ?
    C6 C5 H5 . . 120.8 ?
    C4 C5 H5 . . 120.8 ?
    C5 C6 C1 . . 123.7(5) ?
    C5 C6 N3 . . 117.4(5) ?
    C1 C6 N3 . . 118.9(4) ?
    O3 N1 O2 . . 123.3(5) ?
    O3 N1 C2 . . 118.8(5) ?
    O2 N1 C2 . . 117.8(5) ?
    O4 N2 O5 . . 124.1(5) ?
    O4 N2 C4 . . 117.6(5) ?
    O5 N2 C4 . . 118.2(5) ?
    O7 N3 O6 . . 125.2(5) ?
    O7 N3 C6 . . 118.3(4) ?
    O6 N3 C6 . . 116.4(5) ?
    C12A C7A C8A . . 122.3(4) ?
    C12A C7A N4A . . 116.5(4) ?
    C8A C7A N4A . . 121.2(4) ?
    N5A C8A C7A . . 124.7(4) ?
    N5A C8A C9A . . 120.1(5) ?
    C7A C8A C9A . . 115.2(4) ?
    C10A C9A C8A . . 121.6(5) ?
    C10A C9A H9A . . 119.2 ?
    C8A C9A H9A . . 119.2 ?
    C11A C10A C9A . . 121.3(5) ?
    C11A C10A H10A . . 119.3 ?
    C9A C10A H10A . . 119.3 ?
    C12A C11A C10A . . 119.8(5) ?
    C12A C11A H11A . . 120.1 ?
    C10A C11A H11A . . 120.1 ?
    C11A C12A C7A . . 119.9(5) ?
    C11A C12A H12A . . 120.1 ?
    C7A C12A H12A . . 120.1 ?
    O9A N4A O8A . . 119.9(5) ?
    O9A N4A C7A . . 119.6(4) ?
    O8A N4A C7A . . 120.5(5) ?
    C8A N5A H5A . . 120.0 ?
    C8A N5A H5B . . 120.0 ?
    H5A N5A H5B . . 120.0 ?
    C12B C7B C8B . . 118.7(6) ?
    C12B C7B N4B . . 120.3(7) ?
    C8B C7B N4B . . 121.0(5) ?
    N5B C8B C7B . . 126.0(6) ?
    N5B C8B C9B . . 116.2(8) ?
    C7B C8B C9B . . 117.8(6) ?
    C10B C9B C8B . . 117.8(9) ?
    C10B C9B H9B . . 121.1 ?
    C8B C9B H9B . . 121.1 ?
    C11B C10B C9B . . 127.0(11) ?
    C11B C10B H10B . . 116.5 ?
    C9B C10B H10B . . 116.5 ?
    C12B C11B C10B . . 113.3(10) ?
    C12B C11B H11B . . 123.4 ?
    C10B C11B H11B . . 123.4 ?
    C11B C12B C7B . . 125.5(9) ?
    C11B C12B H12B . . 117.3 ?
    C7B C12B H12B . . 117.3 ?
    O8B N4B O9B . . 121.7(7) ?
    O8B N4B C7B . . 118.4(8) ?
    O9B N4B C7B . . 119.9(7) ?
    C8B N5B H5C . . 120.0 ?
    C8B N5B H5D . . 120.0 ?
    H5C N5B H5D . . 120.0 ?
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
    O1 C1 C2 C3 . . . . 179.0(4) ?
    C6 C1 C2 C3 . . . . 0.8(7) ?
    O1 C1 C2 N1 . . . . -1.2(7) ?
    C6 C1 C2 N1 . . . . -179.3(4) ?
    C1 C2 C3 C4 . . . . -0.4(7) ?
    N1 C2 C3 C4 . . . . 179.8(4) ?
    C2 C3 C4 C5 . . . . -0.8(7) ?
    C2 C3 C4 N2 . . . . 179.1(4) ?
    C3 C4 C5 C6 . . . . 1.5(8) ?
    N2 C4 C5 C6 . . . . -178.5(5) ?
    C4 C5 C6 C1 . . . . -1.0(8) ?
    C4 C5 C6 N3 . . . . 177.3(5) ?
    O1 C1 C6 C5 . . . . -178.4(5) ?
    C2 C1 C6 C5 . . . . -0.2(7) ?
    O1 C1 C6 N3 . . . . 3.4(7) ?
    C2 C1 C6 N3 . . . . -178.4(4) ?
    C3 C2 N1 O3 . . . . -1.5(8) ?
    C1 C2 N1 O3 . . . . 178.7(6) ?
    C3 C2 N1 O2 . . . . 178.5(5) ?
    C1 C2 N1 O2 . . . . -1.3(8) ?
    C5 C4 N2 O4 . . . . 171.1(6) ?
    C3 C4 N2 O4 . . . . -8.9(8) ?
    C5 C4 N2 O5 . . . . -6.4(8) ?
    C3 C4 N2 O5 . . . . 173.6(6) ?
    C5 C6 N3 O7 . . . . -131.8(6) ?
    C1 C6 N3 O7 . . . . 46.6(8) ?
    C5 C6 N3 O6 . . . . 46.2(8) ?
    C1 C6 N3 O6 . . . . -135.5(6) ?
    C12A C7A C8A N5A . . . . -178.7(5) ?
    N4A C7A C8A N5A . . . . 0.7(7) ?
    C12A C7A C8A C9A . . . . 0.1(6) ?
    N4A C7A C8A C9A . . . . 179.5(4) ?
    N5A C8A C9A C10A . . . . 178.5(5) ?
    C7A C8A C9A C10A . . . . -0.4(7) ?
    C8A C9A C10A C11A . . . . 0.2(8) ?
    C9A C10A C11A C12A . . . . 0.3(9) ?
    C10A C11A C12A C7A . . . . -0.6(8) ?
    C8A C7A C12A C11A . . . . 0.4(7) ?
    N4A C7A C12A C11A . . . . -179.0(5) ?
    C12A C7A N4A O9A . . . . 174.6(5) ?
    C8A C7A N4A O9A . . . . -4.8(7) ?
    C12A C7A N4A O8A . . . . -3.6(7) ?
    C8A C7A N4A O8A . . . . 177.0(5) ?
    C12B C7B C8B N5B . . . . 179.6(7) ?
    N4B C7B C8B N5B . . . . 0.1(9) ?
    C12B C7B C8B C9B . . . . 0.6(8) ?
    N4B C7B C8B C9B . . . . -178.9(6) ?
    N5B C8B C9B C10B . . . . -179.6(8) ?
    C7B C8B C9B C10B . . . . -0.5(10) ?
    C8B C9B C10B C11B . . . . 0.5(16) ?
    C9B C10B C11B C12B . . . . -0.6(16) ?
    C10B C11B C12B C7B . . . . 0.7(12) ?
    C8B C7B C12B C11B . . . . -0.7(10) ?
    N4B C7B C12B C11B . . . . 178.8(7) ?
    C12B C7B N4B O8B . . . . 1.8(10) ?
    C8B C7B N4B O8B . . . . -178.7(7) ?
    C12B C7B N4B O9B . . . . -177.7(7) ?
    C8B C7B N4B O9B . . . . 1.8(9) ?
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
    O1 H1 O2 . 0.82 1.85 2.547(6) 142.3
    N5A H5A O9A . 0.86 2.00 2.610(7) 127.5
    N5B H5C O9B . 0.86 2.03 2.635(12) 126.8
    N5A H5B O4 4_565 0.86 2.32 3.090(7) 149.7
    N5B H5D O9A 4_465 0.86 2.38 3.100(8) 142.2
    C5 H5 O8B 3 0.93 2.48 3.228(10) 138.0
    C10A H10A O8A 2_565 0.93 2.57 3.308(9) 137.1
    C11B H11B O9B 2_564 0.93 2.51 3.224(13) 133.7
    C3 H3 O9B 2_564 0.93 2.62 3.272(9) 128.0
