##############################################################################
#                                                                            #
# 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_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2012-07-21
_journal_date_accepted     2012-07-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      9
_journal_page_first     o2621
_journal_page_last     o2621
_journal_paper_category     QO
_journal_paper_doi     10.1107/S1600536812033661
_journal_coeditor_code     HB6907
_publ_contact_author_name     'Prof. Fun, Hoong-Kun'
_publ_contact_author_address
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      MALAYSIA
;
_publ_contact_author_email     'hkfun@usm.my'
_publ_contact_author_fax     '604 6579150'
_publ_contact_author_phone     '604 6533652'
_publ_section_title
;
2,3,5-Triphenyl-2H-tetrazol-3-ium iodide
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Fun, Hoong-Kun'
;
Thomson Reuters ResearcherID: A-3561-2009.
;
;
X-ray Crystallography Unit
School of Physics
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
    'Tze Shyang Chia' ?
;
X-ray Crystallography Unit
School of Physics
Universiti Sains Malaysia
11800 USM, Penang
Malaysia
;
    'Gamal A. E. Mostafa' ?
;
Department of Pharmaceutical Chemistry
College of Pharmacy
King Saud University
PO Box 2457
Riyadh 11451
Saudi Arabia
;
    'Mohamed M. Abunassif' ?
;
Department of Pharmaceutical Chemistry
College of Pharmacy
King Saud University
PO Box 2457
Riyadh 11451
Saudi Arabia
;
    'Hatem A. Abdel-Aziz' ?
;
Department of Pharmaceutical Chemistry
College of Pharmacy
King Saud University
PO Box 2457
Riyadh 11451
Saudi Arabia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
2,3,5-Triphenyl-2H-tetrazol-3-ium iodide
;
_chemical_name_common     ?
_chemical_formula_moiety     'C19 H15 N4 +, I -'
_chemical_formula_sum     'C19 H15 I N4'
_chemical_formula_iupac     'C19 H15 N4 +, I -'
_chemical_formula_weight     426.25
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     9.6541(4)
_cell_length_b     30.9983(14)
_cell_length_c     24.3469(10)
_cell_angle_alpha     90.00
_cell_angle_beta     97.9300(10)
_cell_angle_gamma     90.00
_cell_volume     7216.4(5)
_cell_formula_units_Z     16
_cell_measurement_reflns_used     9972
_cell_measurement_theta_min     2.85
_cell_measurement_theta_max     32.05
_cell_measurement_temperature     100.0(10)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'orange'
_exptl_crystal_size_max     0.37
_exptl_crystal_size_mid     0.21
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.569
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3360
_exptl_absorpt_coefficient_mu     1.782
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.5562
_exptl_absorpt_correction_T_max     0.9068
_exptl_special_details
;
The crystal was placed in the cold stream of an Oxford Cryosystems Cobra
open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating at 100.0 (1) K.
;
_diffrn_ambient_temperature     100
_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 APEX DUO CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     71406
_diffrn_reflns_av_R_equivalents     0.0480
_diffrn_reflns_av_sigmaI/netI     0.0474
_diffrn_reflns_theta_min     1.69
_diffrn_reflns_theta_max     27.50
_diffrn_reflns_theta_full     27.50
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -40
_diffrn_reflns_limit_k_max     40
_diffrn_reflns_limit_l_min     -31
_diffrn_reflns_limit_l_max     31
_diffrn_standards_number     0
_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 >
σ(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     16492
_reflns_number_gt     13800
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0889
_refine_ls_R_factor_gt     0.0751
_refine_ls_wR_factor_gt     0.1663
_refine_ls_wR_factor_ref     0.1718
_refine_ls_goodness_of_fit_ref     1.261
_refine_ls_restrained_S_all     1.261
_refine_ls_number_reflns     16492
_refine_ls_number_parameters     868
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w=1/[σ²(Fo²)+(0.0155P)²+127.6000P] 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     5.035
_refine_diff_density_min     -2.275
_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'
    'I' 'I' -0.4742 1.8119
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 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_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    I I1 0.93818(5) 0.258521(17) 0.25097(2) 0.01657(12) Uani d . 1 1 . .
    I I2 0.57535(5) 0.489539(17) 0.22730(2) 0.01779(12) Uani d . 1 1 . .
    I I3 0.52640(5) 0.251333(18) 0.47905(2) 0.02025(13) Uani d . 1 1 . .
    I I4 1.0000 0.5000 0.5000 0.02196(17) Uani d S 1 2 . .
    I I5 1.0000 0.5000 0.0000 0.0287(2) Uani d S 1 2 . .
    N N1A 0.8507(6) 0.2267(2) 0.0944(3) 0.0170(14) Uani d . 1 1 . .
    N N2A 0.7386(6) 0.2201(2) 0.1187(3) 0.0153(13) Uani d . 1 1 . .
    N N3A 0.6758(6) 0.2575(2) 0.1261(3) 0.0154(13) Uani d . 1 1 . .
    N N4A 0.7434(6) 0.2896(2) 0.1059(3) 0.0147(13) Uani d . 1 1 . .
    C C1A 1.0411(8) 0.2688(3) 0.0272(3) 0.0207(17) Uani d . 1 1 . .
    H H1AA 1.0390 0.2381 0.0275 0.025 Uiso calc R 1 1 . .
    C C2A 1.1314(8) 0.2904(3) -0.0032(3) 0.0236(19) Uani d . 1 1 . .
    H H2AA 1.1922 0.2747 -0.0233 0.028 Uiso calc R 1 1 . .
    C C3A 1.1321(8) 0.3348(3) -0.0039(3) 0.0233(19) Uani d . 1 1 . .
    H H3AA 1.1925 0.3495 -0.0253 0.028 Uiso calc R 1 1 . .
    C C4A 1.0467(9) 0.3586(3) 0.0260(3) 0.0216(18) Uani d . 1 1 . .
    H H4AA 1.0494 0.3892 0.0253 0.026 Uiso calc R 1 1 . .
    C C5A 0.9562(8) 0.3372(3) 0.0572(3) 0.0165(16) Uani d . 1 1 . .
    H H5AA 0.8977 0.3533 0.0780 0.020 Uiso calc R 1 1 . .
    C C6A 0.9524(8) 0.2926(3) 0.0577(3) 0.0148(15) Uani d . 1 1 . .
    C C7A 0.8506(7) 0.2698(3) 0.0858(3) 0.0148(15) Uani d . 1 1 . .
    C C8A 0.6944(8) 0.1775(3) 0.1328(3) 0.0172(16) Uani d . 1 1 . .
    C C9A 0.5735(10) 0.1609(3) 0.1037(3) 0.026(2) Uani d . 1 1 . .
    H H9AA 0.5180 0.1773 0.0759 0.032 Uiso calc R 1 1 . .
    C C10A 0.5358(12) 0.1190(4) 0.1166(4) 0.037(3) Uani d . 1 1 . .
    H H10A 0.4523 0.1066 0.0978 0.044 Uiso calc R 1 1 . .
    C C11A 0.6195(10) 0.0951(3) 0.1565(4) 0.027(2) Uani d . 1 1 . .
    H H11A 0.5936 0.0665 0.1649 0.032 Uiso calc R 1 1 . .
    C C12A 0.7401(10) 0.1130(3) 0.1841(4) 0.029(2) Uani d . 1 1 . .
    H H12A 0.7968 0.0966 0.2115 0.034 Uiso calc R 1 1 . .
    C C13A 0.7799(9) 0.1545(3) 0.1723(4) 0.0241(18) Uani d . 1 1 . .
    H H13A 0.8637 0.1667 0.1909 0.029 Uiso calc R 1 1 . .
    C C14A 0.5483(7) 0.2627(3) 0.1496(3) 0.0147(15) Uani d . 1 1 . .
    C C15A 0.4442(8) 0.2876(3) 0.1199(4) 0.0219(18) Uani d . 1 1 . .
    H H15A 0.4576 0.3011 0.0860 0.026 Uiso calc R 1 1 . .
    C C16A 0.3204(9) 0.2921(3) 0.1418(3) 0.0231(18) Uani d . 1 1 . .
    H H16A 0.2477 0.3094 0.1229 0.028 Uiso calc R 1 1 . .
    C C17A 0.3004(8) 0.2720(3) 0.1905(3) 0.0203(17) Uani d . 1 1 . .
    H H17A 0.2132 0.2747 0.2042 0.024 Uiso calc R 1 1 . .
    C C18A 0.4077(8) 0.2476(3) 0.2201(3) 0.0195(17) Uani d . 1 1 . .
    H H18A 0.3943 0.2342 0.2541 0.023 Uiso calc R 1 1 . .
    C C19A 0.5340(8) 0.2429(3) 0.1994(3) 0.0173(16) Uani d . 1 1 . .
    H H19A 0.6084 0.2266 0.2189 0.021 Uiso calc R 1 1 . .
    N N1B 0.6359(6) 0.2296(2) 0.3374(3) 0.0138(13) Uani d . 1 1 . .
    N N2B 0.6802(6) 0.2683(2) 0.3522(2) 0.0115(12) Uani d . 1 1 . .
    N N3B 0.8016(6) 0.2657(2) 0.3865(3) 0.0157(13) Uani d . 1 1 . .
    N N4B 0.8386(7) 0.2251(2) 0.3944(3) 0.0151(13) Uani d . 1 1 . .
    C C1B 0.6439(9) 0.1366(3) 0.3153(3) 0.0222(18) Uani d . 1 1 . .
    H H1BA 0.5938 0.1535 0.2867 0.027 Uiso calc R 1 1 . .
    C C2B 0.6349(10) 0.0917(3) 0.3136(4) 0.0254(19) Uani d . 1 1 . .
    H H2BA 0.5765 0.0782 0.2839 0.030 Uiso calc R 1 1 . .
    C C3B 0.7092(9) 0.0668(3) 0.3539(4) 0.0231(18) Uani d . 1 1 . .
    H H3BA 0.7038 0.0363 0.3516 0.028 Uiso calc R 1 1 . .
    C C4B 0.7924(9) 0.0864(3) 0.3981(4) 0.0244(19) Uani d . 1 1 . .
    H H4BA 0.8420 0.0693 0.4267 0.029 Uiso calc R 1 1 . .
    C C5B 0.8022(9) 0.1307(3) 0.4001(3) 0.0209(17) Uani d . 1 1 . .
    H H5BA 0.8614 0.1440 0.4297 0.025 Uiso calc R 1 1 . .
    C C6B 0.7271(8) 0.1562(3) 0.3596(3) 0.0122(14) Uani d . 1 1 . .
    C C7B 0.7345(7) 0.2032(3) 0.3648(3) 0.0131(14) Uani d . 1 1 . .
    C C8B 0.6083(8) 0.3072(3) 0.3318(3) 0.0150(15) Uani d . 1 1 . .
    C C9B 0.6795(9) 0.3391(3) 0.3069(3) 0.0201(17) Uani d . 1 1 . .
    H H9BA 0.7771 0.3369 0.3055 0.024 Uiso calc R 1 1 . .
    C C10B 0.6032(10) 0.3740(3) 0.2844(4) 0.0248(19) Uani d . 1 1 . .
    H H10B 0.6485 0.3964 0.2671 0.030 Uiso calc R 1 1 . .
    C C11B 0.4610(10) 0.3766(3) 0.2870(4) 0.0250(19) Uani d . 1 1 . .
    H H11B 0.4099 0.4009 0.2712 0.030 Uiso calc R 1 1 . .
    C C12B 0.3925(9) 0.3448(3) 0.3120(4) 0.0246(19) Uani d . 1 1 . .
    H H12B 0.2949 0.3471 0.3132 0.030 Uiso calc R 1 1 . .
    C C13B 0.4661(8) 0.3090(3) 0.3357(3) 0.0176(16) Uani d . 1 1 . .
    H H13B 0.4210 0.2870 0.3538 0.021 Uiso calc R 1 1 . .
    C C14B 0.8811(8) 0.3016(3) 0.4122(3) 0.0164(16) Uani d . 1 1 . .
    C C15B 1.0164(9) 0.3075(3) 0.3998(4) 0.027(2) Uani d . 1 1 . .
    H H15B 1.0562 0.2883 0.3760 0.032 Uiso calc R 1 1 . .
    C C16B 1.0896(9) 0.3421(4) 0.4234(4) 0.032(2) Uani d . 1 1 . .
    H H16B 1.1821 0.3472 0.4158 0.039 Uiso calc R 1 1 . .
    C C17B 1.0297(9) 0.3702(3) 0.4586(3) 0.0241(19) Uani d . 1 1 . .
    H H17B 1.0807 0.3946 0.4738 0.029 Uiso calc R 1 1 . .
    C C18B 0.8969(9) 0.3625(3) 0.4713(3) 0.0210(17) Uani d . 1 1 . .
    H H18B 0.8577 0.3812 0.4959 0.025 Uiso calc R 1 1 . .
    C C19B 0.8205(8) 0.3274(3) 0.4481(3) 0.0197(17) Uani d . 1 1 . .
    H H19B 0.7295 0.3215 0.4568 0.024 Uiso calc R 1 1 . .
    N N1C 0.8767(7) 0.5227(2) 0.1441(3) 0.0156(13) Uani d . 1 1 . .
    N N2C 0.8347(7) 0.4841(2) 0.1274(3) 0.0158(13) Uani d . 1 1 . .
    N N3C 0.7115(7) 0.4867(2) 0.0944(3) 0.0140(13) Uani d . 1 1 . .
    N N4C 0.6703(7) 0.5273(2) 0.0900(3) 0.0165(14) Uani d . 1 1 . .
    C C1C 0.8953(9) 0.6160(3) 0.1564(3) 0.0211(17) Uani d . 1 1 . .
    H H1CA 0.9776 0.5996 0.1676 0.025 Uiso calc R 1 1 . .
    C C2C 0.8951(10) 0.6600(3) 0.1653(4) 0.028(2) Uani d . 1 1 . .
    H H2CA 0.9771 0.6739 0.1829 0.033 Uiso calc R 1 1 . .
    C C3C 0.7753(10) 0.6838(3) 0.1485(4) 0.0243(19) Uani d . 1 1 . .
    H H3CA 0.7757 0.7142 0.1540 0.029 Uiso calc R 1 1 . .
    C C4C 0.6547(10) 0.6635(3) 0.1236(4) 0.0247(19) Uani d . 1 1 . .
    H H4CA 0.5726 0.6800 0.1126 0.030 Uiso calc R 1 1 . .
    C C5C 0.6532(9) 0.6196(3) 0.1146(4) 0.0224(18) Uani d . 1 1 . .
    H H5CA 0.5704 0.6058 0.0975 0.027 Uiso calc R 1 1 . .
    C C6C 0.7737(8) 0.5955(3) 0.1308(3) 0.0157(15) Uani d . 1 1 . .
    C C7C 0.7730(8) 0.5489(3) 0.1213(3) 0.0146(15) Uani d . 1 1 . .
    C C8C 0.9108(9) 0.4455(3) 0.1465(3) 0.0155(15) Uani d . 1 1 . .
    C C9C 0.8409(10) 0.4135(3) 0.1721(3) 0.0215(18) Uani d . 1 1 . .
    H H9CA 0.7437 0.4156 0.1744 0.026 Uiso calc R 1 1 . .
    C C10C 0.9187(11) 0.3784(3) 0.1941(4) 0.027(2) Uani d . 1 1 . .
    H H10C 0.8738 0.3554 0.2105 0.033 Uiso calc R 1 1 . .
    C C11C 1.0619(10) 0.3766(3) 0.1923(4) 0.029(2) Uani d . 1 1 . .
    H H11C 1.1147 0.3529 0.2086 0.035 Uiso calc R 1 1 . .
    C C12C 1.1282(10) 0.4091(3) 0.1668(4) 0.028(2) Uani d . 1 1 . .
    H H12C 1.2258 0.4073 0.1651 0.034 Uiso calc R 1 1 . .
    C C13C 1.0522(9) 0.4445(3) 0.1437(3) 0.0201(17) Uani d . 1 1 . .
    H H13C 1.0966 0.4673 0.1266 0.024 Uiso calc R 1 1 . .
    C C14C 0.6317(8) 0.4508(3) 0.0688(3) 0.0161(16) Uani d . 1 1 . .
    C C15C 0.4901(9) 0.4498(3) 0.0739(4) 0.027(2) Uani d . 1 1 . .
    H H15C 0.4465 0.4725 0.0914 0.033 Uiso calc R 1 1 . .
    C C16C 0.4160(10) 0.4139(4) 0.0520(4) 0.032(2) Uani d . 1 1 . .
    H H16C 0.3195 0.4114 0.0555 0.038 Uiso calc R 1 1 . .
    C C17C 0.4797(9) 0.3819(3) 0.0254(3) 0.0245(19) Uani d . 1 1 . .
    H H17C 0.4272 0.3576 0.0108 0.029 Uiso calc R 1 1 . .
    C C18C 0.6188(9) 0.3850(3) 0.0198(3) 0.0227(18) Uani d . 1 1 . .
    H H18C 0.6620 0.3627 0.0016 0.027 Uiso calc R 1 1 . .
    C C19C 0.6970(9) 0.4203(3) 0.0404(3) 0.0193(17) Uani d . 1 1 . .
    H H19C 0.7921 0.4234 0.0351 0.023 Uiso calc R 1 1 . .
    N N1D 0.6524(6) 0.5202(2) 0.3844(3) 0.0157(13) Uani d . 1 1 . .
    N N2D 0.7624(6) 0.5296(2) 0.3600(3) 0.0161(14) Uani d . 1 1 . .
    N N3D 0.8316(6) 0.4933(2) 0.3514(3) 0.0142(13) Uani d . 1 1 . .
    N N4D 0.7692(6) 0.4598(2) 0.3707(3) 0.0141(13) Uani d . 1 1 . .
    C C1D 0.4534(8) 0.4737(3) 0.4414(3) 0.0205(17) Uani d . 1 1 . .
    H H1DA 0.4416 0.5040 0.4367 0.025 Uiso calc R 1 1 . .
    C C2D 0.3652(8) 0.4506(3) 0.4708(4) 0.0238(19) Uani d . 1 1 . .
    H H2DA 0.2926 0.4649 0.4862 0.029 Uiso calc R 1 1 . .
    C C3D 0.3834(8) 0.4068(3) 0.4776(3) 0.0222(19) Uani d . 1 1 . .
    H H3DA 0.3241 0.3912 0.4986 0.027 Uiso calc R 1 1 . .
    C C4D 0.4863(9) 0.3849(3) 0.4545(3) 0.0222(18) Uani d . 1 1 . .
    H H4DA 0.4972 0.3546 0.4592 0.027 Uiso calc R 1 1 . .
    C C5D 0.5737(8) 0.4080(3) 0.4242(3) 0.0186(16) Uani d . 1 1 . .
    H H5DA 0.6433 0.3934 0.4072 0.022 Uiso calc R 1 1 . .
    C C6D 0.5585(8) 0.4527(3) 0.4188(3) 0.0160(16) Uani d . 1 1 . .
    C C7D 0.6582(8) 0.4777(3) 0.3911(3) 0.0164(16) Uani d . 1 1 . .
    C C8D 0.8017(8) 0.5739(3) 0.3502(4) 0.0186(17) Uani d . 1 1 . .
    C C9D 0.8910(9) 0.5946(3) 0.3897(3) 0.0225(18) Uani d . 1 1 . .
    H H9DA 0.9335 0.5801 0.4221 0.027 Uiso calc R 1 1 . .
    C C10D 0.9173(11) 0.6380(3) 0.3806(4) 0.030(2) Uani d . 1 1 . .
    H H10D 0.9802 0.6534 0.4071 0.036 Uiso calc R 1 1 . .
    C C11D 0.8547(9) 0.6591(3) 0.3342(4) 0.0262(19) Uani d . 1 1 . .
    H H11D 0.8722 0.6889 0.3295 0.031 Uiso calc R 1 1 . .
    C C12D 0.7651(9) 0.6369(3) 0.2938(4) 0.027(2) Uani d . 1 1 . .
    H H12D 0.7231 0.6516 0.2614 0.033 Uiso calc R 1 1 . .
    C C13D 0.7376(9) 0.5937(3) 0.3007(4) 0.0234(18) Uani d . 1 1 . .
    H H13D 0.6782 0.5780 0.2734 0.028 Uiso calc R 1 1 . .
    C C14D 0.9600(8) 0.4902(3) 0.3280(4) 0.0182(16) Uani d . 1 1 . .
    C C15D 1.0620(9) 0.4632(3) 0.3549(3) 0.0213(18) Uani d . 1 1 . .
    H H15D 1.0481 0.4479 0.3876 0.026 Uiso calc R 1 1 . .
    C C16D 1.1867(9) 0.4595(3) 0.3318(4) 0.027(2) Uani d . 1 1 . .
    H H16D 1.2583 0.4410 0.3488 0.032 Uiso calc R 1 1 . .
    C C17D 1.2077(9) 0.4822(3) 0.2849(4) 0.0240(19) Uani d . 1 1 . .
    H H17D 1.2935 0.4796 0.2702 0.029 Uiso calc R 1 1 . .
    C C18D 1.1012(8) 0.5089(3) 0.2594(3) 0.0211(17) Uani d . 1 1 . .
    H H18D 1.1152 0.5245 0.2270 0.025 Uiso calc R 1 1 . .
    C C19D 0.9749(8) 0.5131(3) 0.2805(4) 0.0206(17) Uani d . 1 1 . .
    H H19D 0.9021 0.5310 0.2629 0.025 Uiso calc R 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    N1A N2A . 1.318(9) ?
    N1A C7A . 1.353(11) ?
    N2A N3A . 1.333(9) ?
    N2A C8A . 1.442(11) ?
    N3A N4A . 1.322(9) ?
    N3A C14A . 1.437(9) ?
    N4A C7A . 1.350(10) ?
    C1A C2A . 1.392(12) ?
    C1A C6A . 1.416(11) ?
    C1A H1AA . 0.9500 ?
    C2A C3A . 1.375(14) ?
    C2A H2AA . 0.9500 ?
    C3A C4A . 1.384(13) ?
    C3A H3AA . 0.9500 ?
    C4A C5A . 1.402(11) ?
    C4A H4AA . 0.9500 ?
    C5A C6A . 1.382(12) ?
    C5A H5AA . 0.9500 ?
    C6A C7A . 1.457(10) ?
    C8A C13A . 1.378(12) ?
    C8A C9A . 1.380(12) ?
    C9A C10A . 1.397(13) ?
    C9A H9AA . 0.9500 ?
    C10A C11A . 1.389(14) ?
    C10A H10A . 0.9500 ?
    C11A C12A . 1.378(13) ?
    C11A H11A . 0.9500 ?
    C12A C13A . 1.383(13) ?
    C12A H12A . 0.9500 ?
    C13A H13A . 0.9500 ?
    C14A C19A . 1.381(11) ?
    C14A C15A . 1.390(11) ?
    C15A C16A . 1.381(11) ?
    C15A H15A . 0.9500 ?
    C16A C17A . 1.377(12) ?
    C16A H16A . 0.9500 ?
    C17A C18A . 1.400(12) ?
    C17A H17A . 0.9500 ?
    C18A C19A . 1.389(11) ?
    C18A H18A . 0.9500 ?
    C19A H19A . 0.9500 ?
    N1B N2B . 1.307(9) ?
    N1B C7B . 1.357(9) ?
    N2B N3B . 1.344(8) ?
    N2B C8B . 1.446(10) ?
    N3B N4B . 1.317(9) ?
    N3B C14B . 1.443(10) ?
    N4B C7B . 1.337(10) ?
    C1B C6B . 1.393(11) ?
    C1B C2B . 1.393(12) ?
    C1B H1BA . 0.9500 ?
    C2B C3B . 1.372(13) ?
    C2B H2BA . 0.9500 ?
    C3B C4B . 1.390(13) ?
    C3B H3BA . 0.9500 ?
    C4B C5B . 1.379(13) ?
    C4B H4BA . 0.9500 ?
    C5B C6B . 1.388(10) ?
    C5B H5BA . 0.9500 ?
    C6B C7B . 1.463(11) ?
    C8B C9B . 1.389(12) ?
    C8B C13B . 1.390(11) ?
    C9B C10B . 1.379(12) ?
    C9B H9BA . 0.9500 ?
    C10B C11B . 1.385(13) ?
    C10B H10B . 0.9500 ?
    C11B C12B . 1.376(13) ?
    C11B H11B . 0.9500 ?
    C12B C13B . 1.398(12) ?
    C12B H12B . 0.9500 ?
    C13B H13B . 0.9500 ?
    C14B C19B . 1.374(11) ?
    C14B C15B . 1.392(11) ?
    C15B C16B . 1.366(13) ?
    C15B H15B . 0.9500 ?
    C16B C17B . 1.401(13) ?
    C16B H16B . 0.9500 ?
    C17B C18B . 1.379(12) ?
    C17B H17B . 0.9500 ?
    C18B C19B . 1.390(12) ?
    C18B H18B . 0.9500 ?
    C19B H19B . 0.9500 ?
    N1C N2C . 1.310(9) ?
    N1C C7C . 1.348(10) ?
    N2C N3C . 1.342(9) ?
    N2C C8C . 1.448(10) ?
    N3C N4C . 1.320(9) ?
    N3C C14C . 1.447(10) ?
    N4C C7C . 1.343(10) ?
    C1C C2C . 1.382(13) ?
    C1C C6C . 1.403(12) ?
    C1C H1CA . 0.9500 ?
    C2C C3C . 1.386(13) ?
    C2C H2CA . 0.9500 ?
    C3C C4C . 1.388(13) ?
    C3C H3CA . 0.9500 ?
    C4C C5C . 1.379(13) ?
    C4C H4CA . 0.9500 ?
    C5C C6C . 1.394(11) ?
    C5C H5CA . 0.9500 ?
    C6C C7C . 1.462(11) ?
    C8C C13C . 1.376(11) ?
    C8C C9C . 1.395(12) ?
    C9C C10C . 1.386(12) ?
    C9C H9CA . 0.9500 ?
    C10C C11C . 1.391(13) ?
    C10C H10C . 0.9500 ?
    C11C C12C . 1.384(14) ?
    C11C H11C . 0.9500 ?
    C12C C13C . 1.396(12) ?
    C12C H12C . 0.9500 ?
    C13C H13C . 0.9500 ?
    C14C C19C . 1.373(12) ?
    C14C C15C . 1.390(11) ?
    C15C C16C . 1.390(13) ?
    C15C H15C . 0.9500 ?
    C16C C17C . 1.375(14) ?
    C16C H16C . 0.9500 ?
    C17C C18C . 1.371(12) ?
    C17C H17C . 0.9500 ?
    C18C C19C . 1.384(12) ?
    C18C H18C . 0.9500 ?
    C19C H19C . 0.9500 ?
    N1D N2D . 1.318(9) ?
    N1D C7D . 1.328(11) ?
    N2D N3D . 1.338(9) ?
    N2D C8D . 1.452(10) ?
    N3D N4D . 1.319(9) ?
    N3D C14D . 1.438(9) ?
    N4D C7D . 1.361(10) ?
    C1D C6D . 1.383(11) ?
    C1D C2D . 1.386(11) ?
    C1D H1DA . 0.9500 ?
    C2D C3D . 1.377(14) ?
    C2D H2DA . 0.9500 ?
    C3D C4D . 1.385(13) ?
    C3D H3DA . 0.9500 ?
    C4D C5D . 1.393(11) ?
    C4D H4DA . 0.9500 ?
    C5D C6D . 1.396(12) ?
    C5D H5DA . 0.9500 ?
    C6D C7D . 1.470(11) ?
    C8D C9D . 1.362(12) ?
    C8D C13D . 1.417(12) ?
    C9D C10D . 1.393(13) ?
    C9D H9DA . 0.9500 ?
    C10D C11D . 1.370(13) ?
    C10D H10D . 0.9500 ?
    C11D C12D . 1.399(14) ?
    C11D H11D . 0.9500 ?
    C12D C13D . 1.378(13) ?
    C12D H12D . 0.9500 ?
    C13D H13D . 0.9500 ?
    C14D C19D . 1.382(12) ?
    C14D C15D . 1.387(11) ?
    C15D C16D . 1.402(12) ?
    C15D H15D . 0.9500 ?
    C16D C17D . 1.378(13) ?
    C16D H16D . 0.9500 ?
    C17D C18D . 1.398(12) ?
    C17D H17D . 0.9500 ?
    C18D C19D . 1.392(11) ?
    C18D H18D . 0.9500 ?
    C19D H19D . 0.9500 ?
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
    N2A N1A C7A . . 103.9(6) ?
    N1A N2A N3A . . 110.0(6) ?
    N1A N2A C8A . . 122.5(7) ?
    N3A N2A C8A . . 127.4(6) ?
    N4A N3A N2A . . 110.3(6) ?
    N4A N3A C14A . . 124.0(7) ?
    N2A N3A C14A . . 125.6(7) ?
    N3A N4A C7A . . 103.7(7) ?
    C2A C1A C6A . . 119.6(8) ?
    C2A C1A H1AA . . 120.2 ?
    C6A C1A H1AA . . 120.2 ?
    C3A C2A C1A . . 119.6(8) ?
    C3A C2A H2AA . . 120.2 ?
    C1A C2A H2AA . . 120.2 ?
    C2A C3A C4A . . 121.5(8) ?
    C2A C3A H3AA . . 119.3 ?
    C4A C3A H3AA . . 119.3 ?
    C3A C4A C5A . . 119.6(9) ?
    C3A C4A H4AA . . 120.2 ?
    C5A C4A H4AA . . 120.2 ?
    C6A C5A C4A . . 119.7(8) ?
    C6A C5A H5AA . . 120.1 ?
    C4A C5A H5AA . . 120.1 ?
    C5A C6A C1A . . 120.0(7) ?
    C5A C6A C7A . . 120.6(7) ?
    C1A C6A C7A . . 119.3(7) ?
    N4A C7A N1A . . 112.1(7) ?
    N4A C7A C6A . . 123.4(7) ?
    N1A C7A C6A . . 124.5(7) ?
    C13A C8A C9A . . 123.2(8) ?
    C13A C8A N2A . . 118.2(7) ?
    C9A C8A N2A . . 118.4(7) ?
    C8A C9A C10A . . 117.4(9) ?
    C8A C9A H9AA . . 121.3 ?
    C10A C9A H9AA . . 121.3 ?
    C11A C10A C9A . . 120.5(9) ?
    C11A C10A H10A . . 119.7 ?
    C9A C10A H10A . . 119.7 ?
    C12A C11A C10A . . 119.9(9) ?
    C12A C11A H11A . . 120.1 ?
    C10A C11A H11A . . 120.1 ?
    C11A C12A C13A . . 120.9(9) ?
    C11A C12A H12A . . 119.6 ?
    C13A C12A H12A . . 119.6 ?
    C8A C13A C12A . . 118.1(8) ?
    C8A C13A H13A . . 121.0 ?
    C12A C13A H13A . . 121.0 ?
    C19A C14A C15A . . 123.5(7) ?
    C19A C14A N3A . . 119.7(7) ?
    C15A C14A N3A . . 116.9(7) ?
    C16A C15A C14A . . 117.2(8) ?
    C16A C15A H15A . . 121.4 ?
    C14A C15A H15A . . 121.4 ?
    C17A C16A C15A . . 121.2(8) ?
    C17A C16A H16A . . 119.4 ?
    C15A C16A H16A . . 119.4 ?
    C16A C17A C18A . . 120.4(8) ?
    C16A C17A H17A . . 119.8 ?
    C18A C17A H17A . . 119.8 ?
    C19A C18A C17A . . 119.7(8) ?
    C19A C18A H18A . . 120.2 ?
    C17A C18A H18A . . 120.2 ?
    C14A C19A C18A . . 118.0(7) ?
    C14A C19A H19A . . 121.0 ?
    C18A C19A H19A . . 121.0 ?
    N2B N1B C7B . . 103.7(6) ?
    N1B N2B N3B . . 110.0(6) ?
    N1B N2B C8B . . 123.2(6) ?
    N3B N2B C8B . . 126.7(6) ?
    N4B N3B N2B . . 110.0(6) ?
    N4B N3B C14B . . 123.8(6) ?
    N2B N3B C14B . . 126.2(7) ?
    N3B N4B C7B . . 103.7(6) ?
    C6B C1B C2B . . 119.2(8) ?
    C6B C1B H1BA . . 120.4 ?
    C2B C1B H1BA . . 120.4 ?
    C3B C2B C1B . . 121.0(8) ?
    C3B C2B H2BA . . 119.5 ?
    C1B C2B H2BA . . 119.5 ?
    C2B C3B C4B . . 119.9(8) ?
    C2B C3B H3BA . . 120.1 ?
    C4B C3B H3BA . . 120.1 ?
    C5B C4B C3B . . 119.5(8) ?
    C5B C4B H4BA . . 120.3 ?
    C3B C4B H4BA . . 120.3 ?
    C4B C5B C6B . . 121.1(8) ?
    C4B C5B H5BA . . 119.5 ?
    C6B C5B H5BA . . 119.5 ?
    C5B C6B C1B . . 119.3(8) ?
    C5B C6B C7B . . 119.5(7) ?
    C1B C6B C7B . . 121.2(7) ?
    N4B C7B N1B . . 112.6(7) ?
    N4B C7B C6B . . 125.0(7) ?
    N1B C7B C6B . . 122.3(7) ?
    C9B C8B C13B . . 123.6(8) ?
    C9B C8B N2B . . 120.0(7) ?
    C13B C8B N2B . . 116.2(7) ?
    C10B C9B C8B . . 117.5(8) ?
    C10B C9B H9BA . . 121.2 ?
    C8B C9B H9BA . . 121.2 ?
    C9B C10B C11B . . 120.5(8) ?
    C9B C10B H10B . . 119.8 ?
    C11B C10B H10B . . 119.8 ?
    C12B C11B C10B . . 121.1(8) ?
    C12B C11B H11B . . 119.4 ?
    C10B C11B H11B . . 119.4 ?
    C11B C12B C13B . . 120.3(8) ?
    C11B C12B H12B . . 119.9 ?
    C13B C12B H12B . . 119.9 ?
    C8B C13B C12B . . 117.0(8) ?
    C8B C13B H13B . . 121.5 ?
    C12B C13B H13B . . 121.5 ?
    C19B C14B C15B . . 123.7(8) ?
    C19B C14B N3B . . 118.5(7) ?
    C15B C14B N3B . . 117.8(7) ?
    C16B C15B C14B . . 117.4(8) ?
    C16B C15B H15B . . 121.3 ?
    C14B C15B H15B . . 121.3 ?
    C15B C16B C17B . . 120.7(8) ?
    C15B C16B H16B . . 119.7 ?
    C17B C16B H16B . . 119.7 ?
    C18B C17B C16B . . 120.3(8) ?
    C18B C17B H17B . . 119.8 ?
    C16B C17B H17B . . 119.8 ?
    C17B C18B C19B . . 120.1(8) ?
    C17B C18B H18B . . 120.0 ?
    C19B C18B H18B . . 120.0 ?
    C14B C19B C18B . . 117.8(7) ?
    C14B C19B H19B . . 121.1 ?
    C18B C19B H19B . . 121.1 ?
    N2C N1C C7C . . 104.0(6) ?
    N1C N2C N3C . . 110.0(6) ?
    N1C N2C C8C . . 122.3(6) ?
    N3C N2C C8C . . 127.6(7) ?
    N4C N3C N2C . . 109.8(6) ?
    N4C N3C C14C . . 124.2(6) ?
    N2C N3C C14C . . 126.0(7) ?
    N3C N4C C7C . . 103.8(6) ?
    C2C C1C C6C . . 119.9(8) ?
    C2C C1C H1CA . . 120.1 ?
    C6C C1C H1CA . . 120.1 ?
    C1C C2C C3C . . 119.9(9) ?
    C1C C2C H2CA . . 120.0 ?
    C3C C2C H2CA . . 120.0 ?
    C2C C3C C4C . . 120.2(8) ?
    C2C C3C H3CA . . 119.9 ?
    C4C C3C H3CA . . 119.9 ?
    C5C C4C C3C . . 120.5(8) ?
    C5C C4C H4CA . . 119.8 ?
    C3C C4C H4CA . . 119.8 ?
    C4C C5C C6C . . 119.7(8) ?
    C4C C5C H5CA . . 120.2 ?
    C6C C5C H5CA . . 120.2 ?
    C5C C6C C1C . . 119.8(8) ?
    C5C C6C C7C . . 119.9(7) ?
    C1C C6C C7C . . 120.2(7) ?
    N4C C7C N1C . . 112.5(7) ?
    N4C C7C C6C . . 124.7(7) ?
    N1C C7C C6C . . 122.8(7) ?
    C13C C8C C9C . . 123.4(8) ?
    C13C C8C N2C . . 117.7(7) ?
    C9C C8C N2C . . 118.4(7) ?
    C10C C9C C8C . . 117.4(8) ?
    C10C C9C H9CA . . 121.3 ?
    C8C C9C H9CA . . 121.3 ?
    C9C C10C C11C . . 120.5(9) ?
    C9C C10C H10C . . 119.8 ?
    C11C C10C H10C . . 119.8 ?
    C12C C11C C10C . . 120.6(8) ?
    C12C C11C H11C . . 119.7 ?
    C10C C11C H11C . . 119.7 ?
    C11C C12C C13C . . 120.2(9) ?
    C11C C12C H12C . . 119.9 ?
    C13C C12C H12C . . 119.9 ?
    C8C C13C C12C . . 117.9(8) ?
    C8C C13C H13C . . 121.1 ?
    C12C C13C H13C . . 121.1 ?
    C19C C14C C15C . . 123.8(8) ?
    C19C C14C N3C . . 119.5(7) ?
    C15C C14C N3C . . 116.7(7) ?
    C14C C15C C16C . . 116.3(9) ?
    C14C C15C H15C . . 121.8 ?
    C16C C15C H15C . . 121.8 ?
    C17C C16C C15C . . 121.2(9) ?
    C17C C16C H16C . . 119.4 ?
    C15C C16C H16C . . 119.4 ?
    C18C C17C C16C . . 120.2(8) ?
    C18C C17C H17C . . 119.9 ?
    C16C C17C H17C . . 119.9 ?
    C17C C18C C19C . . 120.8(9) ?
    C17C C18C H18C . . 119.6 ?
    C19C C18C H18C . . 119.6 ?
    C14C C19C C18C . . 117.4(8) ?
    C14C C19C H19C . . 121.3 ?
    C18C C19C H19C . . 121.3 ?
    N2D N1D C7D . . 104.6(6) ?
    N1D N2D N3D . . 109.6(6) ?
    N1D N2D C8D . . 121.8(6) ?
    N3D N2D C8D . . 128.3(6) ?
    N4D N3D N2D . . 110.1(6) ?
    N4D N3D C14D . . 123.3(7) ?
    N2D N3D C14D . . 126.5(7) ?
    N3D N4D C7D . . 103.3(6) ?
    C6D C1D C2D . . 119.8(8) ?
    C6D C1D H1DA . . 120.1 ?
    C2D C1D H1DA . . 120.1 ?
    C3D C2D C1D . . 119.7(8) ?
    C3D C2D H2DA . . 120.1 ?
    C1D C2D H2DA . . 120.1 ?
    C2D C3D C4D . . 121.4(8) ?
    C2D C3D H3DA . . 119.3 ?
    C4D C3D H3DA . . 119.3 ?
    C3D C4D C5D . . 119.0(9) ?
    C3D C4D H4DA . . 120.5 ?
    C5D C4D H4DA . . 120.5 ?
    C4D C5D C6D . . 119.7(8) ?
    C4D C5D H5DA . . 120.1 ?
    C6D C5D H5DA . . 120.1 ?
    C1D C6D C5D . . 120.3(7) ?
    C1D C6D C7D . . 119.7(8) ?
    C5D C6D C7D . . 120.0(7) ?
    N1D C7D N4D . . 112.4(7) ?
    N1D C7D C6D . . 124.2(7) ?
    N4D C7D C6D . . 123.4(7) ?
    C9D C8D C13D . . 123.8(8) ?
    C9D C8D N2D . . 118.9(8) ?
    C13D C8D N2D . . 117.3(7) ?
    C8D C9D C10D . . 117.1(8) ?
    C8D C9D H9DA . . 121.5 ?
    C10D C9D H9DA . . 121.5 ?
    C11D C10D C9D . . 121.5(9) ?
    C11D C10D H10D . . 119.3 ?
    C9D C10D H10D . . 119.3 ?
    C10D C11D C12D . . 120.4(9) ?
    C10D C11D H11D . . 119.8 ?
    C12D C11D H11D . . 119.8 ?
    C13D C12D C11D . . 120.1(9) ?
    C13D C12D H12D . . 119.9 ?
    C11D C12D H12D . . 119.9 ?
    C12D C13D C8D . . 117.2(8) ?
    C12D C13D H13D . . 121.4 ?
    C8D C13D H13D . . 121.4 ?
    C19D C14D C15D . . 123.9(7) ?
    C19D C14D N3D . . 119.5(7) ?
    C15D C14D N3D . . 116.6(7) ?
    C14D C15D C16D . . 116.9(8) ?
    C14D C15D H15D . . 121.6 ?
    C16D C15D H15D . . 121.6 ?
    C17D C16D C15D . . 121.6(8) ?
    C17D C16D H16D . . 119.2 ?
    C15D C16D H16D . . 119.2 ?
    C16D C17D C18D . . 119.1(8) ?
    C16D C17D H17D . . 120.4 ?
    C18D C17D H17D . . 120.4 ?
    C19D C18D C17D . . 121.3(8) ?
    C19D C18D H18D . . 119.3 ?
    C17D C18D H18D . . 119.3 ?
    C14D C19D C18D . . 117.2(8) ?
    C14D C19D H19D . . 121.4 ?
    C18D C19D H19D . . 121.4 ?
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
    C7A N1A N2A N3A . . . . -1.8(8) ?
    C7A N1A N2A C8A . . . . 176.8(7) ?
    N1A N2A N3A N4A . . . . 1.3(8) ?
    C8A N2A N3A N4A . . . . -177.3(7) ?
    N1A N2A N3A C14A . . . . 177.8(7) ?
    C8A N2A N3A C14A . . . . -0.7(12) ?
    N2A N3A N4A C7A . . . . -0.1(8) ?
    C14A N3A N4A C7A . . . . -176.7(7) ?
    C6A C1A C2A C3A . . . . -0.9(12) ?
    C1A C2A C3A C4A . . . . 1.3(13) ?
    C2A C3A C4A C5A . . . . -0.7(12) ?
    C3A C4A C5A C6A . . . . -0.4(11) ?
    C4A C5A C6A C1A . . . . 0.8(11) ?
    C4A C5A C6A C7A . . . . -174.5(7) ?
    C2A C1A C6A C5A . . . . -0.2(12) ?
    C2A C1A C6A C7A . . . . 175.2(7) ?
    N3A N4A C7A N1A . . . . -1.1(8) ?
    N3A N4A C7A C6A . . . . 178.1(7) ?
    N2A N1A C7A N4A . . . . 1.8(9) ?
    N2A N1A C7A C6A . . . . -177.4(7) ?
    C5A C6A C7A N4A . . . . 9.7(12) ?
    C1A C6A C7A N4A . . . . -165.7(7) ?
    C5A C6A C7A N1A . . . . -171.3(7) ?
    C1A C6A C7A N1A . . . . 13.3(12) ?
    N1A N2A C8A C13A . . . . 65.3(10) ?
    N3A N2A C8A C13A . . . . -116.3(9) ?
    N1A N2A C8A C9A . . . . -110.5(9) ?
    N3A N2A C8A C9A . . . . 67.9(11) ?
    C13A C8A C9A C10A . . . . 1.8(14) ?
    N2A C8A C9A C10A . . . . 177.4(8) ?
    C8A C9A C10A C11A . . . . -1.2(15) ?
    C9A C10A C11A C12A . . . . 0.5(15) ?
    C10A C11A C12A C13A . . . . -0.3(15) ?
    C9A C8A C13A C12A . . . . -1.7(13) ?
    N2A C8A C13A C12A . . . . -177.3(8) ?
    C11A C12A C13A C8A . . . . 0.9(14) ?
    N4A N3A C14A C19A . . . . -133.8(8) ?
    N2A N3A C14A C19A . . . . 50.1(11) ?
    N4A N3A C14A C15A . . . . 46.7(10) ?
    N2A N3A C14A C15A . . . . -129.5(8) ?
    C19A C14A C15A C16A . . . . -0.7(13) ?
    N3A C14A C15A C16A . . . . 178.9(8) ?
    C14A C15A C16A C17A . . . . -1.1(13) ?
    C15A C16A C17A C18A . . . . 2.2(14) ?
    C16A C17A C18A C19A . . . . -1.4(13) ?
    C15A C14A C19A C18A . . . . 1.4(12) ?
    N3A C14A C19A C18A . . . . -178.2(7) ?
    C17A C18A C19A C14A . . . . -0.4(12) ?
    C7B N1B N2B N3B . . . . 0.8(8) ?
    C7B N1B N2B C8B . . . . 178.6(7) ?
    N1B N2B N3B N4B . . . . 0.3(8) ?
    C8B N2B N3B N4B . . . . -177.4(7) ?
    N1B N2B N3B C14B . . . . -178.9(7) ?
    C8B N2B N3B C14B . . . . 3.5(12) ?
    N2B N3B N4B C7B . . . . -1.3(8) ?
    C14B N3B N4B C7B . . . . 177.9(7) ?
    C6B C1B C2B C3B . . . . -1.6(14) ?
    C1B C2B C3B C4B . . . . 1.6(14) ?
    C2B C3B C4B C5B . . . . -1.8(13) ?
    C3B C4B C5B C6B . . . . 2.0(13) ?
    C4B C5B C6B C1B . . . . -2.0(12) ?
    C4B C5B C6B C7B . . . . 176.7(8) ?
    C2B C1B C6B C5B . . . . 1.8(12) ?
    C2B C1B C6B C7B . . . . -177.0(8) ?
    N3B N4B C7B N1B . . . . 1.8(9) ?
    N3B N4B C7B C6B . . . . 179.4(7) ?
    N2B N1B C7B N4B . . . . -1.7(8) ?
    N2B N1B C7B C6B . . . . -179.3(7) ?
    C5B C6B C7B N4B . . . . 22.8(12) ?
    C1B C6B C7B N4B . . . . -158.5(8) ?
    C5B C6B C7B N1B . . . . -159.9(7) ?
    C1B C6B C7B N1B . . . . 18.9(11) ?
    N1B N2B C8B C9B . . . . -125.6(8) ?
    N3B N2B C8B C9B . . . . 51.8(11) ?
    N1B N2B C8B C13B . . . . 50.8(10) ?
    N3B N2B C8B C13B . . . . -131.8(8) ?
    C13B C8B C9B C10B . . . . -1.0(12) ?
    N2B C8B C9B C10B . . . . 175.1(7) ?
    C8B C9B C10B C11B . . . . 0.1(13) ?
    C9B C10B C11B C12B . . . . 0.2(14) ?
    C10B C11B C12B C13B . . . . 0.3(14) ?
    C9B C8B C13B C12B . . . . 1.5(12) ?
    N2B C8B C13B C12B . . . . -174.8(7) ?
    C11B C12B C13B C8B . . . . -1.1(12) ?
    N4B N3B C14B C19B . . . . -116.9(9) ?
    N2B N3B C14B C19B . . . . 62.2(11) ?
    N4B N3B C14B C15B . . . . 61.9(11) ?
    N2B N3B C14B C15B . . . . -119.0(9) ?
    C19B C14B C15B C16B . . . . -2.7(15) ?
    N3B C14B C15B C16B . . . . 178.6(9) ?
    C14B C15B C16B C17B . . . . 0.2(16) ?
    C15B C16B C17B C18B . . . . 1.8(16) ?
    C16B C17B C18B C19B . . . . -1.5(14) ?
    C15B C14B C19B C18B . . . . 3.1(14) ?
    N3B C14B C19B C18B . . . . -178.3(7) ?
    C17B C18B C19B C14B . . . . -0.9(13) ?
    C7C N1C N2C N3C . . . . 1.6(8) ?
    C7C N1C N2C C8C . . . . -174.8(7) ?
    N1C N2C N3C N4C . . . . -1.1(8) ?
    C8C N2C N3C N4C . . . . 175.0(7) ?
    N1C N2C N3C C14C . . . . -179.1(7) ?
    C8C N2C N3C C14C . . . . -3.0(12) ?
    N2C N3C N4C C7C . . . . 0.1(8) ?
    C14C N3C N4C C7C . . . . 178.1(7) ?
    C6C C1C C2C C3C . . . . -0.5(13) ?
    C1C C2C C3C C4C . . . . 1.1(13) ?
    C2C C3C C4C C5C . . . . -0.8(13) ?
    C3C C4C C5C C6C . . . . 0.1(13) ?
    C4C C5C C6C C1C . . . . 0.4(12) ?
    C4C C5C C6C C7C . . . . -179.8(7) ?
    C2C C1C C6C C5C . . . . -0.2(12) ?
    C2C C1C C6C C7C . . . . -179.9(8) ?
    N3C N4C C7C N1C . . . . 0.9(8) ?
    N3C N4C C7C C6C . . . . -178.3(7) ?
    N2C N1C C7C N4C . . . . -1.5(8) ?
    N2C N1C C7C C6C . . . . 177.7(7) ?
    C5C C6C C7C N4C . . . . 10.8(12) ?
    C1C C6C C7C N4C . . . . -169.4(7) ?
    C5C C6C C7C N1C . . . . -168.3(7) ?
    C1C C6C C7C N1C . . . . 11.5(11) ?
    N1C N2C C8C C13C . . . . -49.9(10) ?
    N3C N2C C8C C13C . . . . 134.4(8) ?
    N1C N2C C8C C9C . . . . 123.0(8) ?
    N3C N2C C8C C9C . . . . -52.6(11) ?
    C13C C8C C9C C10C . . . . -2.3(12) ?
    N2C C8C C9C C10C . . . . -174.8(7) ?
    C8C C9C C10C C11C . . . . 2.6(13) ?
    C9C C10C C11C C12C . . . . -2.3(14) ?
    C10C C11C C12C C13C . . . . 1.4(14) ?
    C9C C8C C13C C12C . . . . 1.5(12) ?
    N2C C8C C13C C12C . . . . 174.0(7) ?
    C11C C12C C13C C8C . . . . -1.0(13) ?
    N4C N3C C14C C19C . . . . 133.0(8) ?
    N2C N3C C14C C19C . . . . -49.3(11) ?
    N4C N3C C14C C15C . . . . -45.9(11) ?
    N2C N3C C14C C15C . . . . 131.8(8) ?
    C19C C14C C15C C16C . . . . 4.9(14) ?
    N3C C14C C15C C16C . . . . -176.3(8) ?
    C14C C15C C16C C17C . . . . -1.9(15) ?
    C15C C16C C17C C18C . . . . -0.2(15) ?
    C16C C17C C18C C19C . . . . -0.4(13) ?
    C15C C14C C19C C18C . . . . -5.5(13) ?
    N3C C14C C19C C18C . . . . 175.7(7) ?
    C17C C18C C19C C14C . . . . 3.1(12) ?
    C7D N1D N2D N3D . . . . 1.1(8) ?
    C7D N1D N2D C8D . . . . -173.9(7) ?
    N1D N2D N3D N4D . . . . -0.9(8) ?
    C8D N2D N3D N4D . . . . 173.7(7) ?
    N1D N2D N3D C14D . . . . -177.3(7) ?
    C8D N2D N3D C14D . . . . -2.6(12) ?
    N2D N3D N4D C7D . . . . 0.3(8) ?
    C14D N3D N4D C7D . . . . 176.8(7) ?
    C6D C1D C2D C3D . . . . 0.3(12) ?
    C1D C2D C3D C4D . . . . -1.6(13) ?
    C2D C3D C4D C5D . . . . 0.6(12) ?
    C3D C4D C5D C6D . . . . 1.6(12) ?
    C2D C1D C6D C5D . . . . 1.8(12) ?
    C2D C1D C6D C7D . . . . -175.5(7) ?
    C4D C5D C6D C1D . . . . -2.8(12) ?
    C4D C5D C6D C7D . . . . 174.6(7) ?
    N2D N1D C7D N4D . . . . -1.0(9) ?
    N2D N1D C7D C6D . . . . 177.6(7) ?
    N3D N4D C7D N1D . . . . 0.4(8) ?
    N3D N4D C7D C6D . . . . -178.2(7) ?
    C1D C6D C7D N1D . . . . -2.3(12) ?
    C5D C6D C7D N1D . . . . -179.7(7) ?
    C1D C6D C7D N4D . . . . 176.1(7) ?
    C5D C6D C7D N4D . . . . -1.3(12) ?
    N1D N2D C8D C9D . . . . 90.2(9) ?
    N3D N2D C8D C9D . . . . -83.9(11) ?
    N1D N2D C8D C13D . . . . -86.3(10) ?
    N3D N2D C8D C13D . . . . 99.6(9) ?
    C13D C8D C9D C10D . . . . 1.2(13) ?
    N2D C8D C9D C10D . . . . -175.1(8) ?
    C8D C9D C10D C11D . . . . 0.9(14) ?
    C9D C10D C11D C12D . . . . -2.0(14) ?
    C10D C11D C12D C13D . . . . 1.0(13) ?
    C11D C12D C13D C8D . . . . 1.0(13) ?
    C9D C8D C13D C12D . . . . -2.1(13) ?
    N2D C8D C13D C12D . . . . 174.2(7) ?
    N4D N3D C14D C19D . . . . 137.6(8) ?
    N2D N3D C14D C19D . . . . -46.4(11) ?
    N4D N3D C14D C15D . . . . -41.5(11) ?
    N2D N3D C14D C15D . . . . 134.4(8) ?
    C19D C14D C15D C16D . . . . 0.0(13) ?
    N3D C14D C15D C16D . . . . 179.1(8) ?
    C14D C15D C16D C17D . . . . 1.0(14) ?
    C15D C16D C17D C18D . . . . -1.1(14) ?
    C16D C17D C18D C19D . . . . 0.2(13) ?
    C15D C14D C19D C18D . . . . -0.8(13) ?
    N3D C14D C19D C18D . . . . -179.9(7) ?
    C17D C18D C19D C14D . . . . 0.7(13) ?
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
    C19B H19B I3 . 0.95 3.03 3.844(8) 145 yes
    C3A H3AA Cg1 3_765 0.95 2.87 3.636(8) 138 yes
    C5A H5AA Cg2 1_555 0.95 2.89 3.547(9) 127 yes
    C16A H16A Cg3 1_455 0.95 2.85 3.657(9) 144 yes
    C16D H16D Cg4 1_655 0.95 2.96 3.769(10) 144 yes
