##############################################################################
###                                                                        ###
###           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):       #
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# 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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data_global
_journal_date_recd_electronic     2007-05-24
_journal_date_accepted     2007-07-31
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2007
_journal_volume     63
_journal_issue      9
_journal_page_first     o546
_journal_page_last     o548
_journal_paper_category     FO
_journal_coeditor_code     FA3097
_publ_contact_author_name     'Ravindranath S. Rathore'
_publ_contact_author_address
;
School of Biotechnology
Devi Ahilya University
Indore 452017
India
and Oriental Organization of Molecular and Structural Biology
203, Agarwal Bhavan
Malleshwaram
Bangalore 560055
India
;
_publ_contact_author_email     ravindranath_rathore@yahoo.com
_publ_contact_author_fax     '91 731 2470372'
_publ_contact_author_phone     '91 731 2470373'
_publ_section_title
;
Amitriptylinium picrate: conformational disorder
;
loop_
    _publ_author_name
    _publ_author_address
    'Bindya, S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri
Mysore 570 006
India
;
    'Wong, Wing-Tak'
;
Department of Chemistry
University of Hong Kong
Pokfulam Road
Pokfulam
Hong Kong SAR
People's Republic of China
;
    'Ashok, M. A.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri
Mysore 570 006
India
;
    'Yathirajan, H. S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri
Mysore 570 006
India
;
    'Rathore, R. S.'
;
School of Biotechnology
Devi Ahilya University
Indore 452017
India
and Oriental Organization of Molecular and Structural Biology
203 Agarwal Bhavan
Malleshwaram
Bangalore 560 055
India
;
data_I
_chemical_name_systematic
;
3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-
aminium 2,4,6-trinitrophenolate
;
_chemical_name_common
;
Amitriptylinium picrate
;
_chemical_formula_moiety     'C20 H24 N + , C6 H2 N3 O7 -'
_chemical_formula_sum     'C26 H26 N4 O7'
_chemical_formula_iupac     'C20 H24 N + , C6 H2 N3 O7 -'
_chemical_formula_weight     506.51
_chemical_melting_point     393
_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     10.0649(11)
_cell_length_b     11.0187(12)
_cell_length_c     12.0352(13)
_cell_angle_alpha     73.357(2)
_cell_angle_beta     79.305(3)
_cell_angle_gamma     85.411(4)
_cell_volume     1256.1(2)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     8561
_cell_measurement_theta_min     1.9
_cell_measurement_theta_max     27.6
_cell_measurement_temperature     301.0(10)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.48
_exptl_crystal_size_mid     0.31
_exptl_crystal_size_min     0.26
_exptl_crystal_density_diffrn     1.339
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     532
_exptl_absorpt_coefficient_mu     0.099
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.969
_exptl_absorpt_correction_T_max     0.975
_exptl_special_details
;
;
_diffrn_ambient_temperature     301.0(10)
_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     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'ω and φ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7632
_diffrn_reflns_av_R_equivalents     0.0398
_diffrn_reflns_av_sigmaI/netI     0.0307
_diffrn_reflns_theta_min     1.93
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.974
_diffrn_measured_fraction_theta_full     0.980
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number     .
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     .
_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     4802
_reflns_number_gt     3598
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0724
_refine_ls_R_factor_gt     0.0575
_refine_ls_wR_factor_gt     0.1620
_refine_ls_wR_factor_ref     0.1783
_refine_ls_goodness_of_fit_ref     1.063
_refine_ls_restrained_S_all     1.079
_refine_ls_number_reflns     4802
_refine_ls_number_parameters     365
_refine_ls_number_restraints     15
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0969P)²+0.2066P] 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     0.194
_refine_diff_density_min     -0.304
_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'
_computing_data_collection     'SMART (Bruker, 1999)'
_computing_cell_refinement     'SAINT (Bruker, 1999)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SIR92 (Altomare et al.,  1994)'
_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
    N N1 0.21789(17) -0.10900(15) 0.20423(15) 0.0578(4) Uani d D 1 . .
    H H1 0.2451 -0.0554 0.2355 0.069 Uiso d PR 0.60 A .
    H H1' 0.2427 -0.0633 0.2446 0.069 Uiso d PR 0.40 . .
    C C1 0.1550(4) -0.0369(3) 0.1062(3) 0.0613(8) Uani d PD 0.60 A 1
    H H1A 0.1264 -0.0943 0.0679 0.074 Uiso calc PR 0.60 A 1
    H H1B 0.2205 0.0192 0.0493 0.074 Uiso calc PR 0.60 A 1
    C C2 0.1260(5) -0.2010(3) 0.2990(3) 0.0752(10) Uani d PD 0.60 A 1
    H H2A 0.0554 -0.1549 0.3364 0.113 Uiso calc PR 0.60 A 1
    H H2B 0.1774 -0.2517 0.3564 0.113 Uiso calc PR 0.60 A 1
    H H2C 0.0869 -0.2550 0.2644 0.113 Uiso calc PR 0.60 A 1
    C C3 0.3406(5) -0.1852(5) 0.1620(5) 0.0903(14) Uani d PD 0.60 A 1
    H H3A 0.3124 -0.2424 0.1244 0.135 Uiso calc PR 0.60 A 1
    H H3B 0.3811 -0.2327 0.2282 0.135 Uiso calc PR 0.60 A 1
    H H3C 0.4053 -0.1285 0.1070 0.135 Uiso calc PR 0.60 A 1
    C C1' 0.0664(5) -0.0886(4) 0.2073(4) 0.0542(11) Uani d PD 0.40 A 2
    H H1'B 0.0353 -0.1453 0.1696 0.065 Uiso calc PR 0.40 A 2
    H H1'A 0.0210 -0.1102 0.2887 0.065 Uiso calc PR 0.40 A 2
    C C2' 0.2541(8) -0.2364(5) 0.2594(8) 0.092(2) Uani d PD 0.40 A 2
    H H2'A 0.2127 -0.2585 0.3408 0.138 Uiso calc PR 0.40 A 2
    H H2'B 0.3507 -0.2450 0.2535 0.138 Uiso calc PR 0.40 A 2
    H H2'C 0.2236 -0.2917 0.2212 0.138 Uiso calc PR 0.40 A 2
    C C3' 0.2892(6) -0.0569(7) 0.0789(5) 0.0844(18) Uani d PD 0.40 A 2
    H H3'A 0.2547 -0.0954 0.0283 0.127 Uiso calc PR 0.40 A 2
    H H3'B 0.3846 -0.0753 0.0748 0.127 Uiso calc PR 0.40 A 2
    H H3'C 0.2737 0.0332 0.0541 0.127 Uiso calc PR 0.40 A 2
    C C4 0.0276(2) 0.04485(19) 0.1474(2) 0.0628(5) Uani d D 1 . .
    H H4B -0.0086 0.0956 0.0788 0.075 Uiso calc PR 0.60 A 1
    H H4A -0.0422 -0.0117 0.1971 0.075 Uiso calc PR 0.60 A 1
    H H4'A 0.0755 0.0692 0.0669 0.075 Uiso calc PR 0.40 A 2
    H H4'B -0.0687 0.0518 0.1457 0.075 Uiso calc PR 0.40 A 2
    C C5 0.06332(18) 0.13026(17) 0.21367(17) 0.0520(4) Uani d D 1 A .
    H H5 0.0504 0.0990 0.2952 0.062 Uiso calc R 1 . .
    C C6 0.11195(17) 0.24703(16) 0.16755(16) 0.0467(4) Uani d . 1 . .
    C C7 0.14899(18) 0.31612(16) 0.24633(16) 0.0483(4) Uani d . 1 A .
    C C8 0.26852(18) 0.38545(16) 0.22145(18) 0.0530(4) Uani d . 1 . .
    C C9 0.3739(2) 0.4027(2) 0.1112(2) 0.0661(5) Uani d . 1 A .
    H H9A 0.4621 0.3968 0.1341 0.079 Uiso calc R 1 . .
    H H9B 0.3626 0.4881 0.0617 0.079 Uiso calc R 1 . .
    C C10 0.3756(2) 0.3124(2) 0.0364(2) 0.0675(6) Uani d . 1 . .
    H H10A 0.4588 0.3219 -0.0205 0.081 Uiso calc R 1 A .
    H H10B 0.3738 0.2258 0.0863 0.081 Uiso calc R 1 . .
    C C11 0.2569(2) 0.33699(19) -0.02738(18) 0.0613(5) Uani d . 1 A .
    C C12 0.12773(19) 0.30972(16) 0.03873(16) 0.0512(4) Uani d . 1 A .
    C C13 0.0155(2) 0.34122(18) -0.01699(19) 0.0604(5) Uani d . 1 . .
    H H13 -0.0708 0.3246 0.0266 0.073 Uiso calc R 1 A .
    C C14 0.0316(3) 0.3975(2) -0.1375(2) 0.0767(7) Uani d . 1 A .
    H H14 -0.0439 0.4190 -0.1743 0.092 Uiso calc R 1 . .
    C C15 0.1587(3) 0.4213(3) -0.2024(2) 0.0921(8) Uani d . 1 . .
    H H15 0.1696 0.4576 -0.2834 0.110 Uiso calc R 1 A .
    C C16 0.2701(3) 0.3914(3) -0.1477(2) 0.0863(7) Uani d . 1 A .
    H H16 0.3559 0.4080 -0.1923 0.104 Uiso calc R 1 . .
    C C17 0.0608(2) 0.31185(18) 0.35147(18) 0.0580(5) Uani d . 1 . .
    H H17 -0.0187 0.2674 0.3685 0.070 Uiso calc R 1 A .
    C C18 0.0876(3) 0.3713(2) 0.4308(2) 0.0710(6) Uani d . 1 A .
    H H18 0.0271 0.3663 0.5004 0.085 Uiso calc R 1 . .
    C C19 0.2042(3) 0.4382(2) 0.4067(2) 0.0746(6) Uani d . 1 . .
    H H19 0.2230 0.4791 0.4595 0.090 Uiso calc R 1 A .
    C C20 0.2921(2) 0.44377(18) 0.3043(2) 0.0652(5) Uani d . 1 A .
    H H20 0.3711 0.4884 0.2892 0.078 Uiso calc R 1 . .
    O O1 0.38766(16) 0.01416(17) 0.27372(15) 0.0802(5) Uani d . 1 . .
    O O2 0.1928(2) -0.0525(2) 0.45912(19) 0.1015(6) Uani d . 1 . .
    O O3 0.1707(2) 0.0474(2) 0.5895(2) 0.1137(8) Uani d . 1 . .
    O O4 0.4912(3) 0.3318(2) 0.6002(2) 0.1207(8) Uani d . 1 . .
    O O5 0.6752(3) 0.3624(2) 0.4709(2) 0.1272(9) Uani d . 1 . .
    O O6 0.6970(2) 0.2155(2) 0.12202(18) 0.1099(7) Uani d . 1 . .
    O O7 0.6535(3) 0.0179(3) 0.1766(2) 0.1277(9) Uani d . 1 . .
    N N2 0.23066(18) 0.02555(19) 0.50083(17) 0.0704(5) Uani d . 1 . .
    N N3 0.5638(3) 0.3145(2) 0.5124(2) 0.0890(7) Uani d . 1 . .
    N N4 0.6396(2) 0.1233(2) 0.19054(19) 0.0804(6) Uani d . 1 . .
    C C21 0.42561(19) 0.07393(19) 0.33499(18) 0.0548(5) Uani d . 1 . .
    C C22 0.35468(18) 0.09219(18) 0.44411(17) 0.0539(5) Uani d . 1 . .
    C C23 0.3981(2) 0.16923(19) 0.50119(18) 0.0596(5) Uani d . 1 . .
    H H23 0.3476 0.1784 0.5715 0.072 Uiso calc R 1 . .
    C C24 0.5174(2) 0.23295(19) 0.45338(19) 0.0613(5) Uani d . 1 . .
    C C25 0.5947(2) 0.2185(2) 0.35057(18) 0.0612(5) Uani d . 1 . .
    H H25 0.6750 0.2613 0.3191 0.073 Uiso calc R 1 . .
    C C26 0.55176(19) 0.1410(2) 0.29632(17) 0.0575(5) 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.
 Weighted least-squares planes through the starred atoms
 (Nardelli, Musatti, Domiano & Andreetti Ric.Sci.(1965),15(II-A),807).
 Equation of the plane: m1*X+m2*Y+m3*Z=d
 Plane  1
 m1 =  -0.04409(0.00097)
 m2 =  -0.98689(0.00016)
 m3 =  -0.15524(0.00102)
 D  =  -3.63021(0.00213)
 Atom              d          s           d/s      (d/s)**2
 C11   *        -0.0101     0.0022      -4.649       21.611
 C12   *         0.0069     0.0018       3.733       13.936
 C13   *        -0.0019     0.0021      -0.933        0.871
 C14   *        -0.0062     0.0024      -2.574        6.628
 C15   *         0.0089     0.0031       2.915        8.495
 C16   *         0.0058     0.0029       1.964        3.857
 C6              0.0391     0.0018      21.286      453.082
 C10            -0.1199     0.0025     -48.001     2304.069
                                                ============
               Sum((d/s)**2) for starred atoms       55.398
 Chi-squared at 95% for  3 degrees of freedom:  7.81
 The group of atoms deviates significantly from planarity
 Plane  2
 m1 =  -0.51021(0.00075)
 m2 =   0.72828(0.00067)
 m3 =  -0.45749(0.00091)
 D  =   0.65189(0.00664)
 Atom              d          s           d/s      (d/s)**2
 C7    *        -0.0035     0.0018      -1.926        3.711
 C8    *         0.0043     0.0019       2.270        5.154
 C17   *         0.0021     0.0021       0.987        0.974
 C18   *         0.0000     0.0024      -0.004        0.000
 C19   *         0.0010     0.0026       0.391        0.153
 C20   *        -0.0038     0.0022      -1.720        2.960
 C6             -0.0237     0.0018     -13.097      171.528
 C9              0.0289     0.0023      12.488      155.960
 C10            -0.3661     0.0024    -155.738    24254.174
                                                ============
               Sum((d/s)**2) for starred atoms       12.951
 Chi-squared at 95% for  3 degrees of freedom:  7.81
 The group of atoms deviates significantly from planarity
 Plane  3
 m1 =  -0.55523(0.00030)
 m2 =   0.64686(0.00031)
 m3 =  -0.52278(0.00042)
 D  =  -3.64863(0.00304)
 Atom              d          s           d/s      (d/s)**2
 O2    *        -0.0991     0.0022     -44.394     1970.847
 O3    *         0.0261     0.0024      10.896      118.721
 O4    *         0.0623     0.0026      23.698      561.601
 O5    *        -0.1096     0.0027     -40.018     1601.440
 C21   *         0.0644     0.0021      31.070      965.318
 C22   *         0.0295     0.0020      15.048      226.451
 C23   *         0.0077     0.0021       3.632       13.194
 C24   *         0.0047     0.0022       2.135        4.557
 C25   *        -0.0030     0.0021      -1.389        1.930
 C26   *        -0.0015     0.0021      -0.731        0.535
 N2    *        -0.0052     0.0020      -2.585        6.682
 N3    *        -0.0141     0.0026      -5.450       29.708
 O1              0.1911     0.0018     106.835    11413.636
 O6              0.5615     0.0023     239.122    57179.109
 O7             -0.7782     0.0028    -279.892    78339.773
                                                ============
               Sum((d/s)**2) for starred atoms     5500.982
 Chi-squared at 95% for  9 degrees of freedom: 16.90
 The group of atoms deviates significantly from planarity
 Dihedral angles formed by LSQ-planes
 Plane - plane            angle (s.u.)             angle (s.u.)
   1       2              51.30( 0.07)             128.70( 0.07)
   1       3              57.81( 0.06)             122.19( 0.06)
   2       3               6.52( 0.05)             173.48( 0.05)
;
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
    N1 C2' . 1.420(6) ?
    N1 C1 . 1.444(4) ?
    N1 C2 . 1.510(4) ?
    N1 C3' . 1.513(6) ?
    N1 C1' . 1.519(5) ?
    N1 C3 . 1.527(4) ?
    N1 H1 . 0.8702 ?
    N1 H1' . 0.8705 ?
    C1 C4 . 1.592(4) ?
    C1 H1A . 0.9700 ?
    C1 H1B . 0.9700 ?
    C2 H2A . 0.9600 ?
    C2 H2B . 0.9600 ?
    C2 H2C . 0.9600 ?
    C3 H3A . 0.9600 ?
    C3 H3B . 0.9600 ?
    C3 H3C . 0.9600 ?
    C1' C4 . 1.497(5) ?
    C1' H1'B . 0.9700 ?
    C1' H1'A . 0.9700 ?
    C2' H2'A . 0.9600 ?
    C2' H2'B . 0.9600 ?
    C2' H2'C . 0.9600 ?
    C3' H3'A . 0.9600 ?
    C3' H3'B . 0.9600 ?
    C3' H3'C . 0.9600 ?
    C4 C5 . 1.497(3) ?
    C4 H4B . 0.9700 ?
    C4 H4A . 0.9700 ?
    C4 H4'A . 0.9700 ?
    C4 H4'B . 0.9700 ?
    C5 C6 . 1.339(2) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.486(2) ?
    C6 C12 . 1.489(3) ?
    C7 C17 . 1.396(3) ?
    C7 C8 . 1.415(2) ?
    C8 C20 . 1.394(3) ?
    C8 C9 . 1.512(3) ?
    C9 C10 . 1.519(3) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 C11 . 1.503(3) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 C16 . 1.385(3) ?
    C11 C12 . 1.398(3) ?
    C12 C13 . 1.390(3) ?
    C13 C14 . 1.389(3) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.372(4) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.374(4) ?
    C15 H15 . 0.9300 ?
    C16 H16 . 0.9300 ?
    C17 C18 . 1.376(3) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.377(3) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.366(3) ?
    C19 H19 . 0.9300 ?
    C20 H20 . 0.9300 ?
    O1 C21 . 1.243(2) ?
    O2 N2 . 1.228(3) ?
    O3 N2 . 1.202(3) ?
    O4 N3 . 1.222(3) ?
    O5 N3 . 1.233(3) ?
    O6 N4 . 1.217(3) ?
    O7 N4 . 1.214(3) ?
    N2 C22 . 1.451(3) ?
    N3 C24 . 1.444(3) ?
    N4 C26 . 1.462(3) ?
    C21 C22 . 1.434(3) ?
    C21 C26 . 1.452(3) ?
    C22 C23 . 1.374(3) ?
    C23 C24 . 1.383(3) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.378(3) ?
    C25 C26 . 1.351(3) ?
    C25 H25 . 0.9300 ?
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 N1 C2 . . 114.5(2) ?
    C2' N1 C3' . . 115.0(5) ?
    C2' N1 C1' . . 112.5(4) ?
    C3' N1 C1' . . 108.8(3) ?
    C1 N1 C3 . . 110.5(3) ?
    C2 N1 C3 . . 107.3(3) ?
    C1 N1 H1 . . 107.5 ?
    C2 N1 H1 . . 108.3 ?
    C3 N1 H1 . . 108.7 ?
    C2' N1 H1' . . 106.1 ?
    C3' N1 H1' . . 106.2 ?
    C1' N1 H1' . . 107.9 ?
    N1 C1 C4 . . 111.6(2) ?
    N1 C1 H1A . . 109.3 ?
    C4 C1 H1A . . 109.3 ?
    N1 C1 H1B . . 109.3 ?
    C4 C1 H1B . . 109.3 ?
    H1A C1 H1B . . 108.0 ?
    N1 C2 H2A . . 109.5 ?
    N1 C2 H2B . . 109.5 ?
    N1 C2 H2C . . 109.5 ?
    H2A C2 H2B . . 109.5 ?
    H2A C2 H2C . . 109.5 ?
    H2B C2 H2C . . 109.5 ?
    N1 C3 H3A . . 109.5 ?
    N1 C3 H3B . . 109.5 ?
    N1 C3 H3C . . 109.5 ?
    H3A C3 H3B . . 109.5 ?
    H3A C3 H3C . . 109.5 ?
    H3B C3 H3C . . 109.5 ?
    C4 C1' N1 . . 112.8(3) ?
    C4 C1' H1'B . . 109.0 ?
    N1 C1' H1'B . . 109.0 ?
    C4 C1' H1'A . . 109.0 ?
    N1 C1' H1'A . . 109.0 ?
    H1'B C1' H1'A . . 107.8 ?
    N1 C2' H2'A . . 109.5 ?
    N1 C2' H2'B . . 109.5 ?
    H2'A C2' H2'B . . 109.5 ?
    N1 C2' H2'C . . 109.5 ?
    H2'A C2' H2'C . . 109.5 ?
    H2'B C2' H2'C . . 109.5 ?
    N1 C3' H3'A . . 109.5 ?
    N1 C3' H3'B . . 109.5 ?
    H3'A C3' H3'B . . 109.5 ?
    N1 C3' H3'C . . 109.5 ?
    H3'A C3' H3'C . . 109.5 ?
    H3'B C3' H3'C . . 109.5 ?
    C5 C4 C1' . . 108.6(2) ?
    C5 C4 C1 . . 112.01(18) ?
    C5 C4 H4B . . 109.2 ?
    C1 C4 H4B . . 109.2 ?
    C5 C4 H4A . . 109.2 ?
    C1 C4 H4A . . 109.2 ?
    H4B C4 H4A . . 107.9 ?
    C5 C4 H4'A . . 110.0 ?
    C1' C4 H4'A . . 110.0 ?
    C5 C4 H4'B . . 110.0 ?
    C1' C4 H4'B . . 110.0 ?
    H4'A C4 H4'B . . 108.3 ?
    C6 C5 C4 . . 126.66(18) ?
    C6 C5 H5 . . 116.7 ?
    C4 C5 H5 . . 116.7 ?
    C5 C6 C7 . . 119.50(17) ?
    C5 C6 C12 . . 121.16(17) ?
    C7 C6 C12 . . 119.34(14) ?
    C17 C7 C8 . . 118.07(17) ?
    C17 C7 C6 . . 117.95(16) ?
    C8 C7 C6 . . 123.98(16) ?
    C20 C8 C7 . . 118.03(18) ?
    C20 C8 C9 . . 116.58(17) ?
    C7 C8 C9 . . 125.39(17) ?
    C8 C9 C10 . . 118.28(16) ?
    C8 C9 H9A . . 107.7 ?
    C10 C9 H9A . . 107.7 ?
    C8 C9 H9B . . 107.7 ?
    C10 C9 H9B . . 107.7 ?
    H9A C9 H9B . . 107.1 ?
    C11 C10 C9 . . 111.64(18) ?
    C11 C10 H10A . . 109.3 ?
    C9 C10 H10A . . 109.3 ?
    C11 C10 H10B . . 109.3 ?
    C9 C10 H10B . . 109.3 ?
    H10A C10 H10B . . 108.0 ?
    C16 C11 C12 . . 119.0(2) ?
    C16 C11 C10 . . 122.5(2) ?
    C12 C11 C10 . . 118.36(18) ?
    C13 C12 C11 . . 119.38(19) ?
    C13 C12 C6 . . 120.82(17) ?
    C11 C12 C6 . . 119.80(17) ?
    C14 C13 C12 . . 120.3(2) ?
    C14 C13 H13 . . 119.8 ?
    C12 C13 H13 . . 119.8 ?
    C15 C14 C13 . . 120.1(2) ?
    C15 C14 H14 . . 120.0 ?
    C13 C14 H14 . . 120.0 ?
    C14 C15 C16 . . 119.9(2) ?
    C14 C15 H15 . . 120.0 ?
    C16 C15 H15 . . 120.0 ?
    C15 C16 C11 . . 121.3(2) ?
    C15 C16 H16 . . 119.4 ?
    C11 C16 H16 . . 119.4 ?
    C18 C17 C7 . . 122.08(19) ?
    C18 C17 H17 . . 119.0 ?
    C7 C17 H17 . . 119.0 ?
    C17 C18 C19 . . 119.8(2) ?
    C17 C18 H18 . . 120.1 ?
    C19 C18 H18 . . 120.1 ?
    C20 C19 C18 . . 119.2(2) ?
    C20 C19 H19 . . 120.4 ?
    C18 C19 H19 . . 120.4 ?
    C19 C20 C8 . . 122.9(2) ?
    C19 C20 H20 . . 118.6 ?
    C8 C20 H20 . . 118.6 ?
    O3 N2 O2 . . 122.6(2) ?
    O3 N2 C22 . . 117.8(2) ?
    O2 N2 C22 . . 119.5(2) ?
    O4 N3 O5 . . 123.9(2) ?
    O4 N3 C24 . . 118.4(3) ?
    O5 N3 C24 . . 117.7(2) ?
    O7 N4 O6 . . 123.5(2) ?
    O7 N4 C26 . . 118.6(2) ?
    O6 N4 C26 . . 117.8(2) ?
    O1 C21 C22 . . 127.38(18) ?
    O1 C21 C26 . . 120.88(19) ?
    C22 C21 C26 . . 111.67(17) ?
    C23 C22 C21 . . 123.73(18) ?
    C23 C22 N2 . . 116.59(19) ?
    C21 C22 N2 . . 119.68(18) ?
    C22 C23 C24 . . 119.52(19) ?
    C22 C23 H23 . . 120.2 ?
    C24 C23 H23 . . 120.2 ?
    C25 C24 C23 . . 120.99(18) ?
    C25 C24 N3 . . 119.0(2) ?
    C23 C24 N3 . . 120.0(2) ?
    C26 C25 C24 . . 118.85(19) ?
    C26 C25 H25 . . 120.6 ?
    C24 C25 H25 . . 120.6 ?
    C25 C26 C21 . . 125.12(18) ?
    C25 C26 N4 . . 117.25(18) ?
    C21 C26 N4 . . 117.63(18) ?
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
    C2 N1 C1 C4 . . . . 59.4(3) y
    C3 N1 C1 C4 . . . . -179.4(3) y
    C2' N1 C1' C4 . . . . -178.9(4) y
    C3' N1 C1' C4 . . . . -50.3(4) y
    N1 C1 C4 C5 . . . . 55.6(3) y
    N1 C1' C4 C5 . . . . -64.4(3) y
    C1 C4 C5 C6 . . . . 86.3(3) y
    C1' C4 C5 C6 . . . . 142.7(3) y
    C4 C5 C6 C7 . . . . -176.72(17) ?
    C4 C5 C6 C12 . . . . 4.2(3) ?
    C5 C6 C7 C17 . . . . -43.5(2) ?
    C12 C6 C7 C17 . . . . 135.60(18) ?
    C5 C6 C7 C8 . . . . 136.18(19) ?
    C11 C12 C6 C7 . . . . 66.2(2) y
    C12 C6 C7 C8 . . . . -44.7(2) y
    C17 C7 C8 C20 . . . . 1.0(3) ?
    C6 C7 C8 C20 . . . . -178.73(16) ?
    C17 C7 C8 C9 . . . . -178.65(18) ?
    C6 C7 C8 C9 . . . . 1.6(3) y
    C20 C8 C9 C10 . . . . 162.38(19) ?
    C7 C8 C9 C10 . . . . -18.0(3) y
    C8 C9 C10 C11 . . . . 71.5(2) y
    C9 C10 C11 C16 . . . . 108.2(2) ?
    C9 C10 C11 C12 . . . . -68.4(2) y
    C16 C11 C12 C13 . . . . -1.9(3) ?
    C10 C11 C12 C13 . . . . 174.80(18) ?
    C16 C11 C12 C6 . . . . 177.83(19) ?
    C10 C11 C12 C6 . . . . -5.4(3) y
    C5 C6 C12 C13 . . . . 65.1(2) ?
    C7 C6 C12 C13 . . . . -114.05(19) ?
    C5 C6 C12 C11 . . . . -114.7(2) ?
    C11 C12 C13 C14 . . . . 1.0(3) ?
    C6 C12 C13 C14 . . . . -178.76(17) ?
    C12 C13 C14 C15 . . . . 0.5(3) ?
    C13 C14 C15 C16 . . . . -1.1(4) ?
    C14 C15 C16 C11 . . . . 0.1(4) ?
    C12 C11 C16 C15 . . . . 1.4(4) ?
    C10 C11 C16 C15 . . . . -175.2(2) ?
    C8 C7 C17 C18 . . . . -0.7(3) ?
    C6 C7 C17 C18 . . . . 178.99(18) ?
    C7 C17 C18 C19 . . . . 0.4(3) ?
    C17 C18 C19 C20 . . . . -0.4(4) ?
    C18 C19 C20 C8 . . . . 0.7(3) ?
    C7 C8 C20 C19 . . . . -1.0(3) ?
    C9 C8 C20 C19 . . . . 178.7(2) ?
    O1 C21 C22 C23 . . . . -173.9(2) ?
    C26 C21 C22 C23 . . . . 3.2(3) ?
    O1 C21 C22 N2 . . . . 7.1(3) ?
    C26 C21 C22 N2 . . . . -175.86(16) ?
    O3 N2 C22 C23 . . . . 4.1(3) ?
    O2 N2 C22 C23 . . . . -174.0(2) ?
    O3 N2 C22 C21 . . . . -176.8(2) ?
    O2 N2 C22 C21 . . . . 5.1(3) ?
    C21 C22 C23 C24 . . . . -0.7(3) ?
    N2 C22 C23 C24 . . . . 178.38(17) ?
    C22 C23 C24 C25 . . . . -1.3(3) ?
    C22 C23 C24 N3 . . . . 179.81(18) ?
    O4 N3 C24 C25 . . . . 176.3(2) ?
    O5 N3 C24 C25 . . . . -3.9(3) ?
    O4 N3 C24 C23 . . . . -4.8(3) ?
    O5 N3 C24 C23 . . . . 175.1(2) ?
    C23 C24 C25 C26 . . . . 0.3(3) ?
    N3 C24 C25 C26 . . . . 179.22(19) ?
    C24 C25 C26 C21 . . . . 2.7(3) ?
    C24 C25 C26 N4 . . . . -177.2(2) ?
    O1 C21 C26 C25 . . . . 173.0(2) ?
    C22 C21 C26 C25 . . . . -4.3(3) ?
    O1 C21 C26 N4 . . . . -7.1(3) ?
    C22 C21 C26 N4 . . . . 175.63(18) ?
    O7 N4 C26 C25 . . . . 139.1(3) ?
    O6 N4 C26 C25 . . . . -39.6(3) ?
    O7 N4 C26 C21 . . . . -40.9(3) ?
    O6 N4 C26 C21 . . . . 140.5(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
    N1^+^ H1 O1^-^ . 0.87 1.87 2.648(2) 149 y
    N1^+^ H1' O1^-^ . 0.87 1.88 2.648(3) 146 y
    C4 H4A O3 2_556 0.97 2.59 3.343(3) 135 y
    C19 H19 O5 2_666 0.93 2.50 3.379(4) 158 y
    C14 H14 Cg1 2_565 0.93 2.87 3.667(3) 144 y
