##############################################################################
###                                                                        ###
###        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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#                                                                            #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL97
_journal_data_validation_number     ?
_journal_date_recd_electronic     2005-05-26
_journal_date_accepted     2005-06-07
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      7
_journal_page_first     o2086
_journal_page_last     o2088
_journal_paper_category     EO
_publ_contact_author_name     'Professor Ya-Qing Feng'
_publ_contact_author_address
;
School of Chemical Engineering and Technology
Tianjin University
Tianjin 300072
People's Republic of China
;
_publ_contact_author_email     hlchen@tju.edu.cn
_publ_contact_author_fax     '8622 2740 1824'
_publ_contact_author_phone     '8622 2740 1824'
_publ_section_title
;\
10''-(4-Methoxybenzylidene)-5''-(4-methoxyphenyl)-4'-(4-methoxyphenyl)-1'-\
methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1
H,5''H,6''H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-\
cyclohepteno[1,2-d]thiazolo[3,2-a]pyrimidine-2,3''-dione
;
loop_
    _publ_author_name
    _publ_author_address
    'Chen, Hong-Liang'
;
School of Chemical Engineering and Technology
Tianjin University
Tianjin 300072
People's Republic of China
;
    'Feng, Ya-Qing'
;
School of Chemical Engineering and Technology
Tianjin University
Tianjin 300072
People's Republic of China
;
    'Hu, Xiao-Fen'
;
School of Chemical Engineering and Technology
Tianjin University
Tianjin 300072
People's Republic of China
;
    'Liu, Xin-Gang'
;
School of Chemical Engineering and Technology
Tianjin University
Tianjin 300072
People's Republic of China
;
data_I
_chemical_name_systematic
;
10''-(4-Methoxybenzylidene)-5''-(4-methoxyphenyl)-4'-(4-methoxyphenyl)-1'-
methyl-2,3,2'',3'',7'',8'',9'',10''-octahydro-1H,5''H,6''H-indole-3-spiro-2'-
pyrrolidine-3'-spiro-2''-cyclohepteno[1,2-d]thiazolo[3,2-a]pyrimidine-2,3''-
dione
;
_chemical_name_common     ?
_chemical_formula_moiety     'C44 H42 N4 O5 S'
_chemical_formula_sum     'C44 H42 N4 O5 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     'C44 H42 N4 O5 S'
_chemical_formula_weight     738.88
_chemical_melting_point     ?
_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     10.6294(19)
_cell_length_b     13.299(2)
_cell_length_c     13.702(2)
_cell_angle_alpha     104.778(3)
_cell_angle_beta     95.840(3)
_cell_angle_gamma     91.828(3)
_cell_volume     1859.8(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2110
_cell_measurement_theta_min     2.33
_cell_measurement_theta_max     23.13
_cell_measurement_temperature     294(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.28
_exptl_crystal_size_mid     0.24
_exptl_crystal_size_min     0.20
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.320
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     780
_exptl_absorpt_coefficient_mu     0.140
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 1997)'
_exptl_absorpt_correction_T_min     0.958
_exptl_absorpt_correction_T_max     0.972
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     294(2)
_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     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10666
_diffrn_reflns_av_R_equivalents     0.031
_diffrn_reflns_av_sigmaI/netI     0.0883
_diffrn_reflns_theta_min     1.55
_diffrn_reflns_theta_max     26.48
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -16
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     16
_diffrn_reflns_reduction_process     ?
_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 > 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     7546
_reflns_number_gt     4011
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.126
_refine_ls_R_factor_gt     0.055
_refine_ls_wR_factor_all     ?
_refine_ls_wR_factor_ref     0.140
_refine_ls_goodness_of_fit_all     ?
_refine_ls_goodness_of_fit_ref     1.01
_refine_ls_restrained_S_all     1.02
_refine_ls_restrained_S_obs     ?
_refine_ls_number_reflns     7546
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0505P)²+0.3384P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.29
_refine_diff_density_min     -0.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
_refine_ls_abs_structure_Rogers     ?
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_cell_refinement     'SAINT (Bruker, 1997)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material     'SHELXTL'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    S1 0.50880(7) 0.13525(6) 0.21676(6) 0.0377(2) Uani d . 1 . . S
    N1 0.2737(2) 0.08272(17) 0.22611(15) 0.0317(5) Uani d . 1 . . N
    N2 0.3072(2) 0.19743(17) 0.12355(16) 0.0334(6) Uani d . 1 . . N
    N3 0.6341(2) -0.07797(18) 0.33177(17) 0.0398(6) Uani d . 1 . . N
    N4 0.5676(3) -0.1296(2) 0.0685(2) 0.0526(7) Uani d D 1 . . N
    H4 0.610(3) -0.146(2) 0.0165(16) 0.064(11) Uiso d D 1 . . H
    O1 0.28269(17) -0.03197(15) 0.32455(14) 0.0408(5) Uani d . 1 . . O
    O2 0.7154(2) -0.00034(18) 0.15861(18) 0.0617(7) Uani d . 1 . . O
    O3 -0.0288(2) 0.3004(2) 0.59683(18) 0.0799(8) Uani d . 1 . . O
    O4 0.5063(3) 0.48626(19) 0.63707(19) 0.0783(8) Uani d . 1 . . O
    O5 0.1221(3) 0.5675(2) -0.2782(2) 0.0888(9) Uani d . 1 . . O
    C1 0.4815(2) 0.0374(2) 0.28657(19) 0.0325(7) Uani d . 1 . . C
    C2 0.3368(3) 0.0231(2) 0.28135(19) 0.0322(7) Uani d . 1 . . C
    C3 0.3480(3) 0.1438(2) 0.18363(19) 0.0306(6) Uani d . 1 . . C
    C4 0.1733(3) 0.1911(2) 0.0943(2) 0.0339(7) Uani d . 1 . . C
    C5 0.0911(3) 0.1426(2) 0.1366(2) 0.0404(7) Uani d . 1 A . C
    C6 0.1348(2) 0.0910(2) 0.2200(2) 0.0357(7) Uani d . 1 . . C
    H6 0.0956 0.0200 0.2007 0.043 Uiso calc R 1 . . H
    C7 0.5394(3) 0.0719(2) 0.40060(19) 0.0352(7) Uani d . 1 . . C
    H7 0.4898 0.0323 0.4363 0.042 Uiso calc R 1 . . H
    C8 0.6669(3) 0.0261(2) 0.3971(2) 0.0425(8) Uani d . 1 . . C
    H8A 0.7249 0.0648 0.3677 0.051 Uiso calc R 1 . . H
    H8B 0.7040 0.0240 0.4641 0.051 Uiso calc R 1 . . H
    C9 0.5494(3) -0.0685(2) 0.2431(2) 0.0343(7) Uani d . 1 . . C
    C10 0.6233(3) -0.0580(3) 0.1527(2) 0.0456(8) Uani d . 1 . . C
    C11 0.4814(3) -0.1988(2) 0.0927(2) 0.0419(7) Uani d . 1 . . C
    C12 0.4684(3) -0.1674(2) 0.1958(2) 0.0334(7) Uani d . 1 . . C
    C13 0.4013(3) -0.2311(2) 0.2391(2) 0.0436(8) Uani d . 1 . . C
    H13 0.3943 -0.2123 0.3085 0.052 Uiso calc R 1 . . H
    C14 0.3442(3) -0.3240(3) 0.1776(3) 0.0568(9) Uani d . 1 . . C
    H14 0.2984 -0.3678 0.2061 0.068 Uiso calc R 1 . . H
    C15 0.3541(3) -0.3523(3) 0.0753(3) 0.0632(10) Uani d . 1 . . C
    H15 0.3133 -0.4142 0.0353 0.076 Uiso calc R 1 . . H
    C16 0.4238(3) -0.2905(3) 0.0308(2) 0.0591(10) Uani d . 1 . . C
    H16 0.4315 -0.3099 -0.0384 0.071 Uiso calc R 1 . . H
    C17 0.1394(3) 0.2413(2) 0.0101(2) 0.0382(7) Uani d . 1 . . C
    C18 0.0334(3) 0.1876(3) -0.0688(2) 0.0517(9) Uani d D 1 A . C
    H18A 0.0388 0.2133 -0.1286 0.062 Uiso calc R 1 . . H
    H18B 0.0478 0.1139 -0.0880 0.062 Uiso calc R 1 . . H
    C19 -0.0993(3) 0.1990(3) -0.0411(3) 0.0712(11) Uani d D 1 . . C
    H19A -0.1509 0.1382 -0.0789 0.085 Uiso d PR 0.526(8) A 1 H
    H19B -0.1326 0.2580 -0.0609 0.085 Uiso d PR 0.526(8) A 1 H
    H19C -0.1580 0.1861 -0.1017 0.085 Uiso d PR 0.474(8) A 2 H
    H19D -0.1084 0.2683 -0.0007 0.085 Uiso d PR 0.474(8) A 2 H
    C20 -0.1103(6) 0.2123(6) 0.0735(5) 0.060(3) Uani d PD 0.526(8) A 1 C
    H20A -0.0746 0.2811 0.1105 0.072 Uiso calc PR 0.526(8) A 1 H
    H20B -0.1995 0.2096 0.0827 0.072 Uiso calc PR 0.526(8) A 1 H
    C20' -0.1269(6) 0.1190(7) 0.0208(5) 0.055(3) Uani d PD 0.474(8) A 2 C
    H20C -0.2155 0.1201 0.0320 0.067 Uiso calc PR 0.474(8) A 2 H
    H20D -0.1128 0.0498 -0.0195 0.067 Uiso calc PR 0.474(8) A 2 H
    C21 -0.0505(3) 0.1380(3) 0.1179(3) 0.0755(12) Uani d D 1 . . C
    H21A -0.0823 0.1437 0.1821 0.091 Uiso d PR 0.526(8) A 1 H
    H21B -0.0782 0.0702 0.0752 0.091 Uiso d PR 0.526(8) A 1 H
    H21C -0.0760 0.2028 0.1580 0.091 Uiso d PR 0.474(8) A 2 H
    H21D -0.0789 0.0850 0.1482 0.091 Uiso d PR 0.474(8) A 2 H
    C22 0.0939(3) 0.1461(2) 0.3227(2) 0.0363(7) Uani d . 1 . . C
    C23 0.1066(3) 0.2535(3) 0.3588(3) 0.0537(9) Uani d . 1 . . C
    H23 0.1430 0.2932 0.3210 0.064 Uiso calc R 1 . . H
    C24 0.0655(3) 0.3022(3) 0.4509(3) 0.0634(10) Uani d . 1 . . C
    H24 0.0752 0.3743 0.4748 0.076 Uiso calc R 1 . . H
    C25 0.0102(3) 0.2444(3) 0.5073(2) 0.0537(9) Uani d . 1 . . C
    C26 -0.0038(3) 0.1383(3) 0.4723(2) 0.0506(9) Uani d . 1 . . C
    H26 -0.0410 0.0986 0.5098 0.061 Uiso calc R 1 . . H
    C27 0.0383(3) 0.0908(3) 0.3799(2) 0.0452(8) Uani d . 1 . . C
    H27 0.0284 0.0186 0.3561 0.054 Uiso calc R 1 . . H
    C28 -0.0814(4) 0.2430(4) 0.6594(3) 0.0872(14) Uani d . 1 . . C
    H28A -0.1557 0.2023 0.6229 0.131 Uiso calc R 1 . . H
    H28B -0.1038 0.2904 0.7198 0.131 Uiso calc R 1 . . H
    H28C -0.0202 0.1976 0.6778 0.131 Uiso calc R 1 . . H
    C29 0.5342(3) 0.1858(2) 0.4566(2) 0.0377(7) Uani d . 1 . . C
    C30 0.6377(3) 0.2543(2) 0.4795(2) 0.0484(8) Uani d . 1 . . C
    H30 0.7133 0.2328 0.4548 0.058 Uiso calc R 1 . . H
    C31 0.6330(3) 0.3568(3) 0.5397(2) 0.0528(9) Uani d . 1 . . C
    H31 0.7047 0.4023 0.5544 0.063 Uiso calc R 1 . . H
    C32 0.5218(3) 0.3889(2) 0.5762(2) 0.0501(8) Uani d . 1 . . C
    C33 0.4161(3) 0.3213(3) 0.5525(2) 0.0556(9) Uani d . 1 . . C
    H33 0.3400 0.3436 0.5760 0.067 Uiso calc R 1 . . H
    C34 0.4219(3) 0.2215(3) 0.4946(2) 0.0497(8) Uani d . 1 . . C
    H34 0.3497 0.1765 0.4803 0.060 Uiso calc R 1 . . H
    C35 0.6123(4) 0.5585(3) 0.6673(3) 0.0910(14) Uani d . 1 . . C
    H35A 0.6765 0.5314 0.7063 0.136 Uiso calc R 1 . . H
    H35B 0.5871 0.6232 0.7079 0.136 Uiso calc R 1 . . H
    H35C 0.6453 0.5701 0.6081 0.136 Uiso calc R 1 . . H
    C36 0.2102(3) 0.3231(2) 0.0020(2) 0.0447(8) Uani d . 1 . . C
    H36 0.2809 0.3444 0.0497 0.054 Uiso calc R 1 . . H
    C37 0.1887(3) 0.3837(2) -0.0746(2) 0.0429(8) Uani d . 1 . . C
    C38 0.2867(3) 0.4109(2) -0.1239(2) 0.0483(8) Uani d . 1 . . C
    H38 0.3670 0.3883 -0.1103 0.058 Uiso calc R 1 . . H
    C39 0.2688(3) 0.4707(2) -0.1931(2) 0.0515(9) Uani d . 1 . . C
    H39 0.3357 0.4862 -0.2267 0.062 Uiso calc R 1 . . H
    C40 0.1516(4) 0.5068(3) -0.2116(3) 0.0592(10) Uani d . 1 . . C
    C41 0.0529(4) 0.4827(3) -0.1632(3) 0.0778(12) Uani d . 1 . . C
    H41 -0.0263 0.5077 -0.1752 0.093 Uiso calc R 1 . . H
    C42 0.0719(3) 0.4209(3) -0.0962(3) 0.0641(10) Uani d . 1 . . C
    H42 0.0038 0.4038 -0.0647 0.077 Uiso calc R 1 . . H
    C43 0.2215(5) 0.6079(4) -0.3182(4) 0.1166(19) Uani d . 1 . . C
    H43A 0.2803 0.6490 -0.2637 0.175 Uiso calc R 1 . . H
    H43B 0.1888 0.6508 -0.3604 0.175 Uiso calc R 1 . . H
    H43C 0.2639 0.5517 -0.3579 0.175 Uiso calc R 1 . . H
    C44 0.7399(3) -0.1444(3) 0.3092(3) 0.0591(10) Uani d . 1 . . C
    H44A 0.7084 -0.2115 0.2669 0.089 Uiso calc R 1 . . H
    H44B 0.7833 -0.1525 0.3715 0.089 Uiso calc R 1 . . H
    H44C 0.7975 -0.1129 0.2745 0.089 Uiso calc R 1 . . H
_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
    S1 C3 . 1.739(3) ?
    S1 C1 . 1.833(3) ?
    N1 C2 . 1.374(3) ?
    N1 C3 . 1.384(3) ?
    N1 C6 . 1.480(3) ?
    N2 C3 . 1.273(3) ?
    N2 C4 . 1.433(3) ?
    N3 C8 . 1.453(4) ?
    N3 C44 . 1.462(4) ?
    N3 C9 . 1.472(3) ?
    N4 C10 . 1.362(4) ?
    N4 C11 . 1.400(4) ?
    N4 H4 . 0.863(10) ?
    O1 C2 . 1.217(3) ?
    O2 C10 . 1.207(4) ?
    O3 C25 . 1.374(4) ?
    O3 C28 . 1.427(4) ?
    O4 C32 . 1.375(4) ?
    O4 C35 . 1.413(4) ?
    O5 C40 . 1.385(4) ?
    O5 C43 . 1.391(5) ?
    C1 C2 . 1.536(4) ?
    C1 C7 . 1.566(4) ?
    C1 C9 . 1.607(4) ?
    C4 C5 . 1.331(4) ?
    C4 C17 . 1.494(4) ?
    C5 C21 . 1.497(4) ?
    C5 C6 . 1.519(4) ?
    C6 C22 . 1.526(4) ?
    C6 H6 . 0.9800 ?
    C7 C8 . 1.503(4) ?
    C7 C29 . 1.519(4) ?
    C7 H7 . 0.9800 ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C12 . 1.507(4) ?
    C9 C10 . 1.564(4) ?
    C11 C16 . 1.378(4) ?
    C11 C12 . 1.389(4) ?
    C12 C13 . 1.373(4) ?
    C13 C14 . 1.386(4) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.372(5) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.380(5) ?
    C15 H15 . 0.9300 ?
    C16 H16 . 0.9300 ?
    C17 C36 . 1.338(4) ?
    C17 C18 . 1.502(4) ?
    C18 C19 . 1.500(4) ?
    C18 H18A . 0.9700 ?
    C18 H18B . 0.9700 ?
    C19 C20 . 1.552(6) ?
    C19 C20' . 1.558(6) ?
    C19 H19A . 0.9600 ?
    C19 H19B . 0.9601 ?
    C19 H19C . 0.9600 ?
    C19 H19D . 0.9600 ?
    C20 C21 . 1.422(6) ?
    C20 H19D . 1.4058 ?
    C20 H20A . 0.9700 ?
    C20 H20B . 0.9700 ?
    C20 H21C . 1.2182 ?
    C20' C21 . 1.446(6) ?
    C20' H19A . 1.4509 ?
    C20' H20C . 0.9700 ?
    C20' H20D . 0.9700 ?
    C20' H21B . 1.1976 ?
    C21 H21A . 0.9599 ?
    C21 H21B . 0.9600 ?
    C21 H21C . 0.9600 ?
    C21 H21D . 0.9600 ?
    C22 C27 . 1.366(4) ?
    C22 C23 . 1.384(4) ?
    C23 C24 . 1.384(4) ?
    C23 H23 . 0.9300 ?
    C24 C25 . 1.379(4) ?
    C24 H24 . 0.9300 ?
    C25 C26 . 1.367(5) ?
    C26 C27 . 1.388(4) ?
    C26 H26 . 0.9300 ?
    C27 H27 . 0.9300 ?
    C28 H28A . 0.9600 ?
    C28 H28B . 0.9600 ?
    C28 H28C . 0.9600 ?
    C29 C30 . 1.363(4) ?
    C29 C34 . 1.400(4) ?
    C30 C31 . 1.406(4) ?
    C30 H30 . 0.9300 ?
    C31 C32 . 1.369(4) ?
    C31 H31 . 0.9300 ?
    C32 C33 . 1.375(4) ?
    C33 C34 . 1.369(4) ?
    C33 H33 . 0.9300 ?
    C34 H34 . 0.9300 ?
    C35 H35A . 0.9600 ?
    C35 H35B . 0.9600 ?
    C35 H35C . 0.9600 ?
    C36 C37 . 1.481(4) ?
    C36 H36 . 0.9300 ?
    C37 C42 . 1.383(4) ?
    C37 C38 . 1.385(4) ?
    C38 C39 . 1.387(4) ?
    C38 H38 . 0.9300 ?
    C39 C40 . 1.373(5) ?
    C39 H39 . 0.9300 ?
    C40 C41 . 1.367(5) ?
    C41 C42 . 1.385(4) ?
    C41 H41 . 0.9300 ?
    C42 H42 . 0.9300 ?
    C43 H43A . 0.9600 ?
    C43 H43B . 0.9600 ?
    C43 H43C . 0.9600 ?
    C44 H44A . 0.9600 ?
    C44 H44B . 0.9600 ?
    C44 H44C . 0.9600 ?
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
    C3 S1 C1 . . 93.26(12) ?
    C2 N1 C3 . . 116.5(2) ?
    C2 N1 C6 . . 122.7(2) ?
    C3 N1 C6 . . 120.5(2) ?
    C3 N2 C4 . . 117.3(2) ?
    C8 N3 C44 . . 115.9(2) ?
    C8 N3 C9 . . 108.0(2) ?
    C44 N3 C9 . . 115.7(2) ?
    C10 N4 C11 . . 111.9(2) ?
    C10 N4 H4 . . 118(2) ?
    C11 N4 H4 . . 123(2) ?
    C25 O3 C28 . . 117.3(3) ?
    C32 O4 C35 . . 118.7(3) ?
    C40 O5 C43 . . 117.8(3) ?
    C2 C1 C7 . . 109.1(2) ?
    C2 C1 C9 . . 114.1(2) ?
    C7 C1 C9 . . 102.9(2) ?
    C2 C1 S1 . . 105.04(17) ?
    C7 C1 S1 . . 113.46(19) ?
    C9 C1 S1 . . 112.51(17) ?
    O1 C2 N1 . . 122.9(3) ?
    O1 C2 C1 . . 124.0(2) ?
    N1 C2 C1 . . 113.0(2) ?
    N2 C3 N1 . . 125.6(2) ?
    N2 C3 S1 . . 122.2(2) ?
    N1 C3 S1 . . 112.09(19) ?
    C5 C4 N2 . . 122.7(2) ?
    C5 C4 C17 . . 125.1(3) ?
    N2 C4 C17 . . 112.2(2) ?
    C4 C5 C21 . . 127.3(3) ?
    C4 C5 C6 . . 121.4(3) ?
    C21 C5 C6 . . 111.2(2) ?
    N1 C6 C5 . . 109.8(2) ?
    N1 C6 C22 . . 111.4(2) ?
    C5 C6 C22 . . 112.8(2) ?
    N1 C6 H6 . . 107.5 ?
    C5 C6 H6 . . 107.5 ?
    C22 C6 H6 . . 107.5 ?
    C8 C7 C29 . . 117.9(2) ?
    C8 C7 C1 . . 102.5(2) ?
    C29 C7 C1 . . 117.5(2) ?
    C8 C7 H7 . . 106.0 ?
    C29 C7 H7 . . 106.0 ?
    C1 C7 H7 . . 106.0 ?
    N3 C8 C7 . . 101.4(2) ?
    N3 C8 H8A . . 111.5 ?
    C7 C8 H8A . . 111.5 ?
    N3 C8 H8B . . 111.5 ?
    C7 C8 H8B . . 111.5 ?
    H8A C8 H8B . . 109.3 ?
    N3 C9 C12 . . 111.4(2) ?
    N3 C9 C10 . . 112.5(2) ?
    C12 C9 C10 . . 101.5(2) ?
    N3 C9 C1 . . 102.9(2) ?
    C12 C9 C1 . . 118.9(2) ?
    C10 C9 C1 . . 109.9(2) ?
    O2 C10 N4 . . 127.2(3) ?
    O2 C10 C9 . . 125.9(3) ?
    N4 C10 C9 . . 106.8(3) ?
    C16 C11 C12 . . 121.9(3) ?
    C16 C11 N4 . . 128.2(3) ?
    C12 C11 N4 . . 109.6(3) ?
    C13 C12 C11 . . 119.7(3) ?
    C13 C12 C9 . . 130.9(3) ?
    C11 C12 C9 . . 109.0(3) ?
    C12 C13 C14 . . 118.7(3) ?
    C12 C13 H13 . . 120.6 ?
    C14 C13 H13 . . 120.6 ?
    C15 C14 C13 . . 121.0(3) ?
    C15 C14 H14 . . 119.5 ?
    C13 C14 H14 . . 119.5 ?
    C14 C15 C16 . . 121.1(3) ?
    C14 C15 H15 . . 119.5 ?
    C16 C15 H15 . . 119.5 ?
    C11 C16 C15 . . 117.6(3) ?
    C11 C16 H16 . . 121.2 ?
    C15 C16 H16 . . 121.2 ?
    C36 C17 C4 . . 120.1(3) ?
    C36 C17 C18 . . 123.2(3) ?
    C4 C17 C18 . . 116.3(3) ?
    C19 C18 C17 . . 117.6(3) ?
    C19 C18 H18A . . 107.9 ?
    C17 C18 H18A . . 107.9 ?
    C19 C18 H18B . . 107.9 ?
    C17 C18 H18B . . 107.9 ?
    H18A C18 H18B . . 107.2 ?
    C18 C19 C20 . . 114.1(3) ?
    C18 C19 C20' . . 108.2(4) ?
    C20 C19 C20' . . 47.9(3) ?
    C18 C19 H19A . . 108.9 ?
    C20 C19 H19A . . 108.1 ?
    C20' C19 H19A . . 65.4 ?
    C18 C19 H19B . . 108.7 ?
    C20 C19 H19B . . 109.2 ?
    C20' C19 H19B . . 142.5 ?
    H19A C19 H19B . . 107.8 ?
    C18 C19 H19C . . 109.8 ?
    C20 C19 H19C . . 135.4 ?
    C20' C19 H19C . . 110.3 ?
    H19A C19 H19C . . 48.0 ?
    H19B C19 H19C . . 62.0 ?
    C18 C19 H19D . . 110.4 ?
    C20 C19 H19D . . 63.0 ?
    C20' C19 H19D . . 109.6 ?
    H19A C19 H19D . . 139.7 ?
    H19B C19 H19D . . 50.2 ?
    H19C C19 H19D . . 108.5 ?
    C21 C20 C19 . . 116.2(5) ?
    C21 C20 H19D . . 146.3 ?
    C19 C20 H19D . . 37.5 ?
    C21 C20 H20A . . 108.2 ?
    C19 C20 H20A . . 108.2 ?
    H19D C20 H20A . . 75.4 ?
    C21 C20 H20B . . 108.2 ?
    C19 C20 H20B . . 108.2 ?
    H19D C20 H20B . . 102.0 ?
    H20A C20 H20B . . 107.4 ?
    C21 C20 H21C . . 41.8 ?
    C19 C20 H21C . . 154.5 ?
    H19D C20 H21C . . 150.5 ?
    H20A C20 H21C . . 76.1 ?
    H20B C20 H21C . . 93.7 ?
    C21 C20' C19 . . 114.3(5) ?
    C21 C20' H19A . . 149.9 ?
    C19 C20' H19A . . 37.0 ?
    C21 C20' H20C . . 108.7 ?
    C19 C20' H20C . . 108.7 ?
    H19A C20' H20C . . 93.7 ?
    C21 C20' H20D . . 108.7 ?
    C19 C20' H20D . . 108.7 ?
    H19A C20' H20D . . 82.1 ?
    H20C C20' H20D . . 107.6 ?
    C21 C20' H21B . . 41.3 ?
    C19 C20' H21B . . 143.7 ?
    H19A C20' H21B . . 150.2 ?
    H20C C20' H21B . . 105.7 ?
    H20D C20' H21B . . 70.7 ?
    C20 C21 C20' . . 52.3(4) ?
    C20 C21 C5 . . 119.4(4) ?
    C20' C21 C5 . . 127.0(4) ?
    C20 C21 H21A . . 107.3 ?
    C20' C21 H21A . . 125.5 ?
    C5 C21 H21A . . 107.3 ?
    C20 C21 H21B . . 107.3 ?
    C20' C21 H21B . . 55.4 ?
    C5 C21 H21B . . 107.8 ?
    H21A C21 H21B . . 107.2 ?
    C20 C21 H21C . . 57.7 ?
    C20' C21 H21C . . 105.6 ?
    C5 C21 H21C . . 106.0 ?
    H21A C21 H21C . . 57.9 ?
    H21B C21 H21C . . 145.9 ?
    C20 C21 H21D . . 135.2 ?
    C20' C21 H21D . . 105.4 ?
    C5 C21 H21D . . 105.1 ?
    H21A C21 H21D . . 49.5 ?
    H21B C21 H21D . . 60.8 ?
    H21C C21 H21D . . 106.3 ?
    C27 C22 C23 . . 118.0(3) ?
    C27 C22 C6 . . 120.6(3) ?
    C23 C22 C6 . . 121.4(3) ?
    C24 C23 C22 . . 120.4(3) ?
    C24 C23 H23 . . 119.8 ?
    C22 C23 H23 . . 119.8 ?
    C25 C24 C23 . . 120.4(3) ?
    C25 C24 H24 . . 119.8 ?
    C23 C24 H24 . . 119.8 ?
    C26 C25 O3 . . 124.4(3) ?
    C26 C25 C24 . . 119.8(3) ?
    O3 C25 C24 . . 115.7(3) ?
    C25 C26 C27 . . 119.0(3) ?
    C25 C26 H26 . . 120.5 ?
    C27 C26 H26 . . 120.5 ?
    C22 C27 C26 . . 122.4(3) ?
    C22 C27 H27 . . 118.8 ?
    C26 C27 H27 . . 118.8 ?
    O3 C28 H28A . . 109.5 ?
    O3 C28 H28B . . 109.5 ?
    H28A C28 H28B . . 109.5 ?
    O3 C28 H28C . . 109.5 ?
    H28A C28 H28C . . 109.5 ?
    H28B C28 H28C . . 109.5 ?
    C30 C29 C34 . . 117.4(3) ?
    C30 C29 C7 . . 122.9(3) ?
    C34 C29 C7 . . 119.5(3) ?
    C29 C30 C31 . . 121.7(3) ?
    C29 C30 H30 . . 119.1 ?
    C31 C30 H30 . . 119.1 ?
    C32 C31 C30 . . 119.3(3) ?
    C32 C31 H31 . . 120.3 ?
    C30 C31 H31 . . 120.3 ?
    C31 C32 C33 . . 119.7(3) ?
    C31 C32 O4 . . 124.6(3) ?
    C33 C32 O4 . . 115.7(3) ?
    C34 C33 C32 . . 120.5(3) ?
    C34 C33 H33 . . 119.7 ?
    C32 C33 H33 . . 119.7 ?
    C33 C34 C29 . . 121.3(3) ?
    C33 C34 H34 . . 119.3 ?
    C29 C34 H34 . . 119.3 ?
    O4 C35 H35A . . 109.5 ?
    O4 C35 H35B . . 109.5 ?
    H35A C35 H35B . . 109.5 ?
    O4 C35 H35C . . 109.5 ?
    H35A C35 H35C . . 109.5 ?
    H35B C35 H35C . . 109.5 ?
    C17 C36 C37 . . 127.3(3) ?
    C17 C36 H36 . . 116.4 ?
    C37 C36 H36 . . 116.4 ?
    C42 C37 C38 . . 116.6(3) ?
    C42 C37 C36 . . 121.9(3) ?
    C38 C37 C36 . . 121.4(3) ?
    C37 C38 C39 . . 122.0(3) ?
    C37 C38 H38 . . 119.0 ?
    C39 C38 H38 . . 119.0 ?
    C40 C39 C38 . . 119.4(3) ?
    C40 C39 H39 . . 120.3 ?
    C38 C39 H39 . . 120.3 ?
    C41 C40 C39 . . 120.2(3) ?
    C41 C40 O5 . . 115.0(3) ?
    C39 C40 O5 . . 124.8(3) ?
    C40 C41 C42 . . 119.5(3) ?
    C40 C41 H41 . . 120.2 ?
    C42 C41 H41 . . 120.2 ?
    C37 C42 C41 . . 122.2(3) ?
    C37 C42 H42 . . 118.9 ?
    C41 C42 H42 . . 118.9 ?
    O5 C43 H43A . . 109.5 ?
    O5 C43 H43B . . 109.5 ?
    H43A C43 H43B . . 109.5 ?
    O5 C43 H43C . . 109.5 ?
    H43A C43 H43C . . 109.5 ?
    H43B C43 H43C . . 109.5 ?
    N3 C44 H44A . . 109.5 ?
    N3 C44 H44B . . 109.5 ?
    H44A C44 H44B . . 109.5 ?
    N3 C44 H44C . . 109.5 ?
    H44A C44 H44C . . 109.5 ?
    H44B C44 H44C . . 109.5 ?
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
    C3 S1 C1 C2 . . . . -2.84(19) ?
    C3 S1 C1 C7 . . . . -121.90(19) ?
    C3 S1 C1 C9 . . . . 121.79(19) ?
    C3 N1 C2 O1 . . . . 178.2(2) ?
    C6 N1 C2 O1 . . . . 4.3(4) ?
    C3 N1 C2 C1 . . . . 0.8(3) ?
    C6 N1 C2 C1 . . . . -173.0(2) ?
    C7 C1 C2 O1 . . . . -53.7(3) ?
    C9 C1 C2 O1 . . . . 60.7(3) ?
    S1 C1 C2 O1 . . . . -175.6(2) ?
    C7 C1 C2 N1 . . . . 123.6(2) ?
    C9 C1 C2 N1 . . . . -122.0(2) ?
    S1 C1 C2 N1 . . . . 1.7(3) ?
    C4 N2 C3 N1 . . . . -2.5(4) ?
    C4 N2 C3 S1 . . . . 174.39(19) ?
    C2 N1 C3 N2 . . . . 174.0(3) ?
    C6 N1 C3 N2 . . . . -12.0(4) ?
    C2 N1 C3 S1 . . . . -3.1(3) ?
    C6 N1 C3 S1 . . . . 170.84(19) ?
    C1 S1 C3 N2 . . . . -173.7(2) ?
    C1 S1 C3 N1 . . . . 3.5(2) ?
    C3 N2 C4 C5 . . . . 8.4(4) ?
    C3 N2 C4 C17 . . . . -169.6(2) ?
    N2 C4 C5 C21 . . . . 175.0(3) ?
    C17 C4 C5 C21 . . . . -7.3(5) ?
    N2 C4 C5 C6 . . . . 0.4(4) ?
    C17 C4 C5 C6 . . . . 178.2(3) ?
    C2 N1 C6 C5 . . . . -167.9(2) ?
    C3 N1 C6 C5 . . . . 18.5(3) ?
    C2 N1 C6 C22 . . . . 66.3(3) ?
    C3 N1 C6 C22 . . . . -107.3(3) ?
    C4 C5 C6 N1 . . . . -13.0(4) ?
    C21 C5 C6 N1 . . . . 171.6(3) ?
    C4 C5 C6 C22 . . . . 112.0(3) ?
    C21 C5 C6 C22 . . . . -63.4(3) ?
    C2 C1 C7 C8 . . . . 149.5(2) ?
    C9 C1 C7 C8 . . . . 28.0(3) ?
    S1 C1 C7 C8 . . . . -93.8(2) ?
    C2 C1 C7 C29 . . . . -79.6(3) ?
    C9 C1 C7 C29 . . . . 158.9(2) ?
    S1 C1 C7 C29 . . . . 37.1(3) ?
    C44 N3 C8 C7 . . . . 178.1(2) ?
    C9 N3 C8 C7 . . . . 46.5(3) ?
    C29 C7 C8 N3 . . . . -175.5(2) ?
    C1 C7 C8 N3 . . . . -44.9(3) ?
    C8 N3 C9 C12 . . . . -156.0(2) ?
    C44 N3 C9 C12 . . . . 72.3(3) ?
    C8 N3 C9 C10 . . . . 90.8(3) ?
    C44 N3 C9 C10 . . . . -40.9(3) ?
    C8 N3 C9 C1 . . . . -27.4(3) ?
    C44 N3 C9 C1 . . . . -159.2(2) ?
    C2 C1 C9 N3 . . . . -119.4(2) ?
    C7 C1 C9 N3 . . . . -1.4(3) ?
    S1 C1 C9 N3 . . . . 121.06(19) ?
    C2 C1 C9 C12 . . . . 4.3(3) ?
    C7 C1 C9 C12 . . . . 122.3(2) ?
    S1 C1 C9 C12 . . . . -115.2(2) ?
    C2 C1 C9 C10 . . . . 120.5(2) ?
    C7 C1 C9 C10 . . . . -121.5(2) ?
    S1 C1 C9 C10 . . . . 1.0(3) ?
    C11 N4 C10 O2 . . . . 166.5(3) ?
    C11 N4 C10 C9 . . . . -10.5(3) ?
    N3 C9 C10 O2 . . . . -47.3(4) ?
    C12 C9 C10 O2 . . . . -166.5(3) ?
    C1 C9 C10 O2 . . . . 66.7(4) ?
    N3 C9 C10 N4 . . . . 129.7(2) ?
    C12 C9 C10 N4 . . . . 10.5(3) ?
    C1 C9 C10 N4 . . . . -116.3(3) ?
    C10 N4 C11 C16 . . . . -168.2(3) ?
    C10 N4 C11 C12 . . . . 6.0(4) ?
    C16 C11 C12 C13 . . . . 3.1(4) ?
    N4 C11 C12 C13 . . . . -171.5(3) ?
    C16 C11 C12 C9 . . . . 176.2(3) ?
    N4 C11 C12 C9 . . . . 1.6(3) ?
    N3 C9 C12 C13 . . . . 44.9(4) ?
    C10 C9 C12 C13 . . . . 164.9(3) ?
    C1 C9 C12 C13 . . . . -74.5(4) ?
    N3 C9 C12 C11 . . . . -127.2(2) ?
    C10 C9 C12 C11 . . . . -7.2(3) ?
    C1 C9 C12 C11 . . . . 113.4(3) ?
    C11 C12 C13 C14 . . . . -2.3(4) ?
    C9 C12 C13 C14 . . . . -173.7(3) ?
    C12 C13 C14 C15 . . . . 0.1(5) ?
    C13 C14 C15 C16 . . . . 1.5(5) ?
    C12 C11 C16 C15 . . . . -1.5(5) ?
    N4 C11 C16 C15 . . . . 172.1(3) ?
    C14 C15 C16 C11 . . . . -0.8(5) ?
    C5 C4 C17 C36 . . . . 150.6(3) ?
    N2 C4 C17 C36 . . . . -31.5(4) ?
    C5 C4 C17 C18 . . . . -36.2(4) ?
    N2 C4 C17 C18 . . . . 141.8(3) ?
    C36 C17 C18 C19 . . . . -110.9(4) ?
    C4 C17 C18 C19 . . . . 76.0(4) ?
    C17 C18 C19 C20 . . . . -30.4(5) ?
    C17 C18 C19 C20' . . . . -81.7(5) ?
    C18 C19 C20 C21 . . . . -50.5(7) ?
    C20' C19 C20 C21 . . . . 42.9(5) ?
    C18 C19 C20' C21 . . . . 65.1(6) ?
    C20 C19 C20' C21 . . . . -41.2(5) ?
    C19 C20 C21 C20' . . . . -43.5(5) ?
    C19 C20 C21 C5 . . . . 72.4(7) ?
    C19 C20' C21 C20 . . . . 42.4(5) ?
    C19 C20' C21 C5 . . . . -58.7(8) ?
    C4 C5 C21 C20 . . . . -18.6(6) ?
    C6 C5 C21 C20 . . . . 156.5(4) ?
    C4 C5 C21 C20' . . . . 44.4(7) ?
    C6 C5 C21 C20' . . . . -140.6(5) ?
    N1 C6 C22 C27 . . . . -104.0(3) ?
    C5 C6 C22 C27 . . . . 131.9(3) ?
    N1 C6 C22 C23 . . . . 78.8(3) ?
    C5 C6 C22 C23 . . . . -45.3(4) ?
    C27 C22 C23 C24 . . . . 0.9(5) ?
    C6 C22 C23 C24 . . . . 178.1(3) ?
    C22 C23 C24 C25 . . . . -0.6(5) ?
    C28 O3 C25 C26 . . . . 3.4(5) ?
    C28 O3 C25 C24 . . . . -177.4(3) ?
    C23 C24 C25 C26 . . . . 0.1(5) ?
    C23 C24 C25 O3 . . . . -179.1(3) ?
    O3 C25 C26 C27 . . . . 179.2(3) ?
    C24 C25 C26 C27 . . . . 0.1(5) ?
    C23 C22 C27 C26 . . . . -0.7(4) ?
    C6 C22 C27 C26 . . . . -178.0(3) ?
    C25 C26 C27 C22 . . . . 0.2(5) ?
    C8 C7 C29 C30 . . . . 18.0(4) ?
    C1 C7 C29 C30 . . . . -105.4(3) ?
    C8 C7 C29 C34 . . . . -156.3(3) ?
    C1 C7 C29 C34 . . . . 80.3(3) ?
    C34 C29 C30 C31 . . . . 0.5(4) ?
    C7 C29 C30 C31 . . . . -173.9(3) ?
    C29 C30 C31 C32 . . . . 0.0(5) ?
    C30 C31 C32 C33 . . . . -1.0(5) ?
    C30 C31 C32 O4 . . . . 178.8(3) ?
    C35 O4 C32 C31 . . . . -1.9(5) ?
    C35 O4 C32 C33 . . . . 177.9(3) ?
    C31 C32 C33 C34 . . . . 1.6(5) ?
    O4 C32 C33 C34 . . . . -178.3(3) ?
    C32 C33 C34 C29 . . . . -1.1(5) ?
    C30 C29 C34 C33 . . . . 0.1(4) ?
    C7 C29 C34 C33 . . . . 174.7(3) ?
    C4 C17 C36 C37 . . . . -178.2(3) ?
    C18 C17 C36 C37 . . . . 9.0(5) ?
    C17 C36 C37 C42 . . . . 49.0(5) ?
    C17 C36 C37 C38 . . . . -134.7(3) ?
    C42 C37 C38 C39 . . . . -1.2(5) ?
    C36 C37 C38 C39 . . . . -177.7(3) ?
    C37 C38 C39 C40 . . . . 1.9(5) ?
    C38 C39 C40 C41 . . . . -0.9(5) ?
    C38 C39 C40 O5 . . . . 179.6(3) ?
    C43 O5 C40 C41 . . . . 170.5(4) ?
    C43 O5 C40 C39 . . . . -9.9(6) ?
    C39 C40 C41 C42 . . . . -0.6(6) ?
    O5 C40 C41 C42 . . . . 179.0(3) ?
    C38 C37 C42 C41 . . . . -0.4(5) ?
    C36 C37 C42 C41 . . . . 176.1(3) ?
    C40 C41 C42 C37 . . . . 1.3(6) ?
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
    N4 H4 N2 2_655 0.863(10) 2.156(12) 3.014(3) 173(3)
