##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
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data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2009-12-30
_journal_date_accepted     2010-01-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      2
_journal_page_first     m120
_journal_page_last     m120
_journal_paper_category     QM
_journal_coeditor_code     CI5009
_publ_contact_author_name     'Dr. Chen-Yi Wang'
_publ_contact_author_address
;
Department of Chemistry
Huzhou University
Huzhou 313000
People's Republic of China
;
_publ_contact_author_email     chenyi_wang@163.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Bis{2-ethoxy-6-[2-(methylammonio)ethyliminomethyl]phenolato}thiocyanatozinc(II)
nitrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Chen-Yi Wang'
;
Department of Chemistry
Huzhou University
Huzhou 313000
People's Republic of China
;
    'Zhi-Ping Han'
;
Department of Chemistry
Huzhou University
Huzhou 313000
People's Republic of China
;
    'Xiang Wu'
;
Department of Chemistry
Huzhou University
Huzhou 313000
People's Republic of China
;
    'Cai-Jun Yuan'
;
Department of Chemistry
Huzhou University
Huzhou 313000
People's Republic of China
;
    'Jun-Bo Zhou'
;
Department of Chemistry
Huzhou University
Huzhou 313000
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Bis{2-ethoxy-6-[2-(methylammonio)ethyliminomethyl]phenolato}thiocyanatozinc(II)
nitrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C25 H36 N5 O4 S Zn +, N O3 -'
_chemical_formula_sum     'C25 H36 N6 O7 S Zn'
_chemical_formula_iupac     '[Zn (N C S) (C12 H18 N2 O2)2] N O3'
_chemical_formula_weight     630.03
_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     10.601(2)
_cell_length_b     23.335(3)
_cell_length_c     13.749(2)
_cell_angle_alpha     90.00
_cell_angle_beta     112.218(3)
_cell_angle_gamma     90.00
_cell_volume     3148.6(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3892
_cell_measurement_theta_min     2.3
_cell_measurement_theta_max     25.5
_cell_measurement_temperature     298(2)
_exptl_crystal_description     Block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.329
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1320
_exptl_absorpt_coefficient_mu     0.895
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.8413
_exptl_absorpt_correction_T_max     0.8555
_exptl_special_details
;
;
_diffrn_ambient_temperature     298(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     'ω scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     18443
_diffrn_reflns_av_R_equivalents     0.1387
_diffrn_reflns_av_sigmaI/netI     0.1217
_diffrn_reflns_theta_min     1.82
_diffrn_reflns_theta_max     27.00
_diffrn_reflns_theta_full     27.00
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -29
_diffrn_reflns_limit_k_max     28
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     15
_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     6818
_reflns_number_gt     3644
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1093
_refine_ls_R_factor_gt     0.0585
_refine_ls_wR_factor_gt     0.1366
_refine_ls_wR_factor_ref     0.1567
_refine_ls_goodness_of_fit_ref     0.913
_refine_ls_restrained_S_all     0.962
_refine_ls_number_reflns     6818
_refine_ls_number_parameters     365
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0647P)²] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.689
_refine_diff_density_min     -0.631
_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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_computing_data_reduction     'SAINT (Bruker, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
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
    Zn Zn1 0.89814(4) 0.910567(18) 0.15980(3) 0.04957(18) Uani d . 1 . .
    N N1 0.9386(4) 0.99186(14) 0.1129(3) 0.0615(9) Uani d . 1 . .
    N N2 0.7214(3) 1.05264(13) 0.1565(2) 0.0540(8) Uani d . 1 . .
    H H2A 0.7686 1.0855 0.1636 0.065 Uiso calc R 1 . .
    H H2B 0.7705 1.0288 0.2085 0.065 Uiso calc R 1 . .
    N N3 0.8674(3) 0.82940(12) 0.2138(3) 0.0520(8) Uani d . 1 . .
    N N4 1.1307(3) 0.78461(14) 0.2169(3) 0.0644(9) Uani d . 1 . .
    H H4A 1.1340 0.7610 0.2695 0.077 Uiso calc R 1 . .
    H H4B 1.1352 0.8208 0.2404 0.077 Uiso calc R 1 . .
    N N5 0.1534(6) 0.6837(2) 0.3942(4) 0.1041(16) Uani d . 1 . .
    N N6 0.7831(4) 0.88758(17) 0.0075(3) 0.0770(11) Uani d . 1 . .
    O O1 1.0989(3) 0.89846(11) 0.2324(2) 0.0599(7) Uani d . 1 . .
    O O2 1.3351(3) 0.86419(17) 0.3710(3) 0.0830(10) Uani d . 1 . .
    O O3 0.8145(3) 0.94858(10) 0.24990(18) 0.0515(6) Uani d . 1 . .
    O O4 0.8062(3) 1.02305(12) 0.3908(2) 0.0574(7) Uani d . 1 . .
    O O5 0.1139(4) 0.73228(16) 0.4024(3) 0.1062(12) Uani d . 1 . .
    O O6 0.2187(7) 0.6552(2) 0.4726(4) 0.175(2) Uani d U 1 . .
    O O7 0.1510(4) 0.66460(16) 0.3124(3) 0.1077(13) Uani d . 1 . .
    S S1 0.65759(17) 0.81681(6) -0.16349(11) 0.1041(5) Uani d . 1 . .
    C C1 1.1809(5) 0.9943(2) 0.2309(4) 0.0709(13) Uani d . 1 . .
    C C2 1.1969(4) 0.9368(2) 0.2642(3) 0.0609(11) Uani d . 1 . .
    C C3 1.3288(5) 0.9196(3) 0.3372(4) 0.0748(14) Uani d . 1 . .
    C C4 1.4340(6) 0.9584(3) 0.3697(5) 0.106(2) Uani d . 1 . .
    H H4 1.5196 0.9468 0.4160 0.128 Uiso calc R 1 . .
    C C5 1.4143(8) 1.0148(4) 0.3344(5) 0.124(3) Uani d . 1 . .
    H H5 1.4868 1.0405 0.3576 0.149 Uiso calc R 1 . .
    C C6 1.2928(7) 1.0325(3) 0.2677(4) 0.0959(19) Uani d . 1 . .
    H H6 1.2814 1.0704 0.2451 0.115 Uiso calc R 1 . .
    C C7 1.0547(6) 1.01704(19) 0.1556(4) 0.0741(14) Uani d . 1 . .
    H H7 1.0579 1.0549 0.1353 0.089 Uiso calc R 1 . .
    C C8 0.8286(5) 1.0229(2) 0.0317(4) 0.0824(15) Uani d . 1 . .
    H H8A 0.8086 1.0040 -0.0353 0.099 Uiso calc R 1 . .
    H H8B 0.8593 1.0615 0.0261 0.099 Uiso calc R 1 . .
    C C9 0.7009(5) 1.02618(19) 0.0535(3) 0.0665(12) Uani d . 1 . .
    H H9A 0.6336 1.0483 -0.0017 0.080 Uiso calc R 1 . .
    H H9B 0.6648 0.9878 0.0516 0.080 Uiso calc R 1 . .
    C C10 0.5889(4) 1.0648(2) 0.1656(4) 0.0857(15) Uani d . 1 . .
    H H10A 0.5390 1.0922 0.1130 0.128 Uiso calc R 1 . .
    H H10B 0.6047 1.0801 0.2341 0.128 Uiso calc R 1 . .
    H H10C 0.5372 1.0300 0.1557 0.128 Uiso calc R 1 . .
    C C11 1.4620(5) 0.8444(3) 0.4510(5) 0.116(2) Uani d . 1 . .
    H H11A 1.4898 0.8705 0.5102 0.139 Uiso calc R 1 . .
    H H11B 1.5329 0.8439 0.4225 0.139 Uiso calc R 1 . .
    C C12 1.4452(7) 0.7866(3) 0.4864(6) 0.146(3) Uani d . 1 . .
    H H12A 1.3661 0.7858 0.5045 0.219 Uiso calc R 1 . .
    H H12B 1.5243 0.7767 0.5468 0.219 Uiso calc R 1 . .
    H H12C 1.4340 0.7597 0.4310 0.219 Uiso calc R 1 . .
    C C13 0.8233(3) 0.86814(17) 0.3627(3) 0.0508(9) Uani d . 1 . .
    C C14 0.8163(3) 0.92729(16) 0.3392(3) 0.0464(9) Uani d . 1 . .
    C C15 0.8116(3) 0.96620(18) 0.4179(3) 0.0505(10) Uani d . 1 . .
    C C16 0.8127(4) 0.9463(2) 0.5121(3) 0.0671(12) Uani d . 1 . .
    H H16 0.8114 0.9721 0.5632 0.081 Uiso calc R 1 . .
    C C17 0.8156(5) 0.8877(2) 0.5319(4) 0.0801(14) Uani d . 1 . .
    H H17 0.8150 0.8747 0.5957 0.096 Uiso calc R 1 . .
    C C18 0.8192(4) 0.8498(2) 0.4591(4) 0.0695(12) Uani d . 1 . .
    H H18 0.8190 0.8108 0.4728 0.083 Uiso calc R 1 . .
    C C19 0.8394(4) 0.82363(17) 0.2956(3) 0.0559(10) Uani d . 1 . .
    H H19 0.8281 0.7862 0.3143 0.067 Uiso calc R 1 . .
    C C20 0.8790(4) 0.77626(17) 0.1597(4) 0.0689(12) Uani d . 1 . .
    H H20A 0.7965 0.7712 0.0977 0.083 Uiso calc R 1 . .
    H H20B 0.8866 0.7439 0.2059 0.083 Uiso calc R 1 . .
    C C21 0.9995(4) 0.77629(18) 0.1273(3) 0.0670(12) Uani d . 1 . .
    H H21A 1.0022 0.7402 0.0933 0.080 Uiso calc R 1 . .
    H H21B 0.9881 0.8066 0.0764 0.080 Uiso calc R 1 . .
    C C22 1.2507(5) 0.7733(2) 0.1879(4) 0.0896(15) Uani d . 1 . .
    H H22A 1.2468 0.7346 0.1632 0.134 Uiso calc R 1 . .
    H H22B 1.3331 0.7787 0.2484 0.134 Uiso calc R 1 . .
    H H22C 1.2494 0.7993 0.1334 0.134 Uiso calc R 1 . .
    C C23 0.8179(4) 1.0643(2) 0.4712(3) 0.0668(12) Uani d . 1 . .
    H H23A 0.9029 1.0586 0.5306 0.080 Uiso calc R 1 . .
    H H23B 0.7435 1.0594 0.4952 0.080 Uiso calc R 1 . .
    C C24 0.8139(5) 1.1231(2) 0.4286(4) 0.0909(16) Uani d . 1 . .
    H H24A 0.8793 1.1261 0.3960 0.136 Uiso calc R 1 . .
    H H24B 0.8354 1.1504 0.4847 0.136 Uiso calc R 1 . .
    H H24C 0.7244 1.1308 0.3775 0.136 Uiso calc R 1 . .
    C C25 0.7319(5) 0.85823(19) -0.0634(4) 0.0663(12) Uani d . 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
    Zn1 O3 . 1.985(2) y
    Zn1 O1 . 1.999(3) y
    Zn1 N6 . 2.056(4) y
    Zn1 N1 . 2.100(3) y
    Zn1 N3 . 2.104(3) y
    N1 C7 . 1.288(6) ?
    N1 C8 . 1.465(5) ?
    N2 C9 . 1.484(5) ?
    N2 C10 . 1.485(5) ?
    N2 H2A . 0.90 ?
    N2 H2B . 0.90 ?
    N3 C19 . 1.274(5) ?
    N3 C20 . 1.475(5) ?
    N4 C21 . 1.481(5) ?
    N4 C22 . 1.494(5) ?
    N4 H4A . 0.90 ?
    N4 H4B . 0.90 ?
    N5 O7 . 1.201(5) ?
    N5 O5 . 1.229(5) ?
    N5 O6 . 1.232(6) ?
    N6 C25 . 1.147(5) ?
    O1 C2 . 1.315(4) ?
    O2 C3 . 1.368(6) ?
    O2 C11 . 1.454(6) ?
    O3 C14 . 1.318(4) ?
    O4 C15 . 1.373(5) ?
    O4 C23 . 1.435(4) ?
    S1 C25 . 1.621(5) ?
    C1 C2 . 1.407(6) ?
    C1 C6 . 1.416(6) ?
    C1 C7 . 1.448(7) ?
    C2 C3 . 1.435(6) ?
    C3 C4 . 1.373(7) ?
    C4 C5 . 1.392(9) ?
    C4 H4 . 0.93 ?
    C5 C6 . 1.334(9) ?
    C5 H5 . 0.93 ?
    C6 H6 . 0.93 ?
    C7 H7 . 0.93 ?
    C8 C9 . 1.495(6) ?
    C8 H8A . 0.97 ?
    C8 H8B . 0.97 ?
    C9 H9A . 0.97 ?
    C9 H9B . 0.97 ?
    C10 H10A . 0.96 ?
    C10 H10B . 0.96 ?
    C10 H10C . 0.96 ?
    C11 C12 . 1.466(8) ?
    C11 H11A . 0.97 ?
    C11 H11B . 0.97 ?
    C12 H12A . 0.96 ?
    C12 H12B . 0.96 ?
    C12 H12C . 0.96 ?
    C13 C18 . 1.410(6) ?
    C13 C14 . 1.413(5) ?
    C13 C19 . 1.442(5) ?
    C14 C15 . 1.428(5) ?
    C15 C16 . 1.373(5) ?
    C16 C17 . 1.392(6) ?
    C16 H16 . 0.93 ?
    C17 C18 . 1.347(6) ?
    C17 H17 . 0.93 ?
    C18 H18 . 0.93 ?
    C19 H19 . 0.93 ?
    C20 C21 . 1.504(6) ?
    C20 H20A . 0.97 ?
    C20 H20B . 0.97 ?
    C21 H21A . 0.97 ?
    C21 H21B . 0.97 ?
    C22 H22A . 0.96 ?
    C22 H22B . 0.96 ?
    C22 H22C . 0.96 ?
    C23 C24 . 1.486(6) ?
    C23 H23A . 0.97 ?
    C23 H23B . 0.97 ?
    C24 H24A . 0.96 ?
    C24 H24B . 0.96 ?
    C24 H24C . 0.96 ?
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
    O3 Zn1 O1 . . 113.20(11) ?
    O3 Zn1 N6 . . 121.28(14) ?
    O1 Zn1 N6 . . 125.52(14) ?
    O3 Zn1 N1 . . 88.83(11) ?
    O1 Zn1 N1 . . 88.76(13) ?
    N6 Zn1 N1 . . 91.96(15) ?
    O3 Zn1 N3 . . 90.95(11) ?
    O1 Zn1 N3 . . 88.52(11) ?
    N6 Zn1 N3 . . 90.76(14) ?
    N1 Zn1 N3 . . 176.95(14) ?
    C7 N1 C8 . . 118.1(4) ?
    C7 N1 Zn1 . . 122.9(3) ?
    C8 N1 Zn1 . . 119.0(3) ?
    C9 N2 C10 . . 111.0(3) ?
    C9 N2 H2A . . 109.4 ?
    C10 N2 H2A . . 109.4 ?
    C9 N2 H2B . . 109.4 ?
    C10 N2 H2B . . 109.4 ?
    H2A N2 H2B . . 108.0 ?
    C19 N3 C20 . . 116.6(3) ?
    C19 N3 Zn1 . . 121.7(3) ?
    C20 N3 Zn1 . . 121.7(3) ?
    C21 N4 C22 . . 112.4(3) ?
    C21 N4 H4A . . 109.1 ?
    C22 N4 H4A . . 109.1 ?
    C21 N4 H4B . . 109.1 ?
    C22 N4 H4B . . 109.1 ?
    H4A N4 H4B . . 107.9 ?
    O7 N5 O5 . . 122.7(5) ?
    O7 N5 O6 . . 115.1(5) ?
    O5 N5 O6 . . 121.1(5) ?
    C25 N6 Zn1 . . 158.4(4) ?
    C2 O1 Zn1 . . 128.9(3) ?
    C3 O2 C11 . . 118.1(4) ?
    C14 O3 Zn1 . . 124.1(2) ?
    C15 O4 C23 . . 117.2(3) ?
    C2 C1 C6 . . 120.2(5) ?
    C2 C1 C7 . . 123.2(4) ?
    C6 C1 C7 . . 116.6(5) ?
    O1 C2 C1 . . 123.9(4) ?
    O1 C2 C3 . . 118.8(4) ?
    C1 C2 C3 . . 117.3(4) ?
    O2 C3 C4 . . 125.6(6) ?
    O2 C3 C2 . . 114.3(4) ?
    C4 C3 C2 . . 120.1(6) ?
    C3 C4 C5 . . 120.9(6) ?
    C3 C4 H4 . . 119.6 ?
    C5 C4 H4 . . 119.6 ?
    C6 C5 C4 . . 120.8(6) ?
    C6 C5 H5 . . 119.6 ?
    C4 C5 H5 . . 119.6 ?
    C5 C6 C1 . . 120.8(6) ?
    C5 C6 H6 . . 119.6 ?
    C1 C6 H6 . . 119.6 ?
    N1 C7 C1 . . 128.6(4) ?
    N1 C7 H7 . . 115.7 ?
    C1 C7 H7 . . 115.7 ?
    N1 C8 C9 . . 113.2(4) ?
    N1 C8 H8A . . 108.9 ?
    C9 C8 H8A . . 108.9 ?
    N1 C8 H8B . . 108.9 ?
    C9 C8 H8B . . 108.9 ?
    H8A C8 H8B . . 107.8 ?
    N2 C9 C8 . . 113.3(4) ?
    N2 C9 H9A . . 108.9 ?
    C8 C9 H9A . . 108.9 ?
    N2 C9 H9B . . 108.9 ?
    C8 C9 H9B . . 108.9 ?
    H9A C9 H9B . . 107.7 ?
    N2 C10 H10A . . 109.5 ?
    N2 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    N2 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    O2 C11 C12 . . 110.4(5) ?
    O2 C11 H11A . . 109.6 ?
    C12 C11 H11A . . 109.6 ?
    O2 C11 H11B . . 109.6 ?
    C12 C11 H11B . . 109.6 ?
    H11A C11 H11B . . 108.1 ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C11 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    C18 C13 C14 . . 119.6(4) ?
    C18 C13 C19 . . 115.9(4) ?
    C14 C13 C19 . . 124.5(4) ?
    O3 C14 C13 . . 124.2(3) ?
    O3 C14 C15 . . 118.3(3) ?
    C13 C14 C15 . . 117.5(4) ?
    C16 C15 O4 . . 124.6(4) ?
    C16 C15 C14 . . 120.6(4) ?
    O4 C15 C14 . . 114.8(3) ?
    C15 C16 C17 . . 120.6(4) ?
    C15 C16 H16 . . 119.7 ?
    C17 C16 H16 . . 119.7 ?
    C18 C17 C16 . . 120.3(4) ?
    C18 C17 H17 . . 119.9 ?
    C16 C17 H17 . . 119.9 ?
    C17 C18 C13 . . 121.3(4) ?
    C17 C18 H18 . . 119.4 ?
    C13 C18 H18 . . 119.4 ?
    N3 C19 C13 . . 127.7(4) ?
    N3 C19 H19 . . 116.1 ?
    C13 C19 H19 . . 116.1 ?
    N3 C20 C21 . . 113.0(3) ?
    N3 C20 H20A . . 109.0 ?
    C21 C20 H20A . . 109.0 ?
    N3 C20 H20B . . 109.0 ?
    C21 C20 H20B . . 109.0 ?
    H20A C20 H20B . . 107.8 ?
    N4 C21 C20 . . 112.9(4) ?
    N4 C21 H21A . . 109.0 ?
    C20 C21 H21A . . 109.0 ?
    N4 C21 H21B . . 109.0 ?
    C20 C21 H21B . . 109.0 ?
    H21A C21 H21B . . 107.8 ?
    N4 C22 H22A . . 109.5 ?
    N4 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    N4 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    O4 C23 C24 . . 109.5(3) ?
    O4 C23 H23A . . 109.8 ?
    C24 C23 H23A . . 109.8 ?
    O4 C23 H23B . . 109.8 ?
    C24 C23 H23B . . 109.8 ?
    H23A C23 H23B . . 108.2 ?
    C23 C24 H24A . . 109.5 ?
    C23 C24 H24B . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    C23 C24 H24C . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    N6 C25 S1 . . 179.2(5) ?
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
    N2 H2B O3 . 0.90 1.96 2.750(4) 145
    N2 H2B O4 . 0.90 2.39 3.078(4) 133
    N4 H4B O1 . 0.90 1.85 2.697(4) 157
    N4 H4B O2 . 0.90 2.42 3.027(5) 125
    N2 H2A O7 2_655 0.90 2.01 2.898(5) 170
    N2 H2A O6 2_655 0.90 2.52 3.183(6) 131
    N4 H4A O5 1_655 0.90 2.03 2.894(5) 160
    N4 H4A O7 1_655 0.90 2.31 3.066(5) 141
