##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2006-05-23
_journal_date_accepted     2006-06-10
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      7
_journal_page_first     m1592
_journal_page_last     m1594
_journal_paper_category     EM
_journal_coeditor_code     NC2017
_publ_contact_author_name     'Prof. Z. X. Tang'
_publ_contact_author_address
; Department of Chemistry
  Shaanxi Key Laboratory of Physico-Inorganic Chemistry
  Northwest University
  Xi'an,  Shaanxi   710069
  People's Republic of China
;
_publ_contact_author_email     tzxtq@163.com
_publ_contact_author_fax     '?'
_publ_contact_author_phone     '0086 29 88306419'
_publ_section_title
;
Chlorobis(1,10-phenanthroline-κ²N,N')copper(II)
4-aminobenzenesulfonate trihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Sui, Ai-Xiang'
;
  Department of Chemistry
  Shaanxi Key Laboratory of Physico-Inorganic Chemistry
  Northwest University
  Xi'an, Shaanxi 710069
  People's Republic of China
;
    'Zhu, Gang'
;
  Department of Chemistry
  Shaanxi Key Laboratory of Physico-Inorganic Chemistry
  Northwest University
  Xi'an, Shaanxi 710069
  People's Republic of China
;
    'Tang, Zong-Xun'
;
  Department of Chemistry
  Shaanxi Key Laboratory of Physico-Inorganic Chemistry
  Northwest University
  Xi'an, Shaanxi 710069
  People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Chlorobis(1,10-phenanthroline-κ²N,N')copper(II) 4-aminobenzenesulfonate
trihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H16 Cl Cu N4, C6 H6 N O3 S -, 3H2 O'
_chemical_formula_sum     'C30 H26 Cl Cu N5 O6 S'
_chemical_formula_iupac     '[Cu Cl (C12 H8 N2)2] (C6 H6 N O3 S), 3H2 O'
_chemical_formula_weight     683.61
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.1734(5)
_cell_length_b     13.3367(8)
_cell_length_c     14.9091(10)
_cell_angle_alpha     67.6820(10)
_cell_angle_beta     84.2430(10)
_cell_angle_gamma     79.3680(10)
_cell_volume     1476.81(16)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2121
_cell_measurement_theta_min     2.2
_cell_measurement_theta_max     27.203
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     green
_exptl_crystal_size_max     0.35
_exptl_crystal_size_mid     0.33
_exptl_crystal_size_min     0.29
_exptl_crystal_density_diffrn     1.537
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     702
_exptl_absorpt_coefficient_mu     0.954
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2002)'
_exptl_absorpt_correction_T_min     0.6495
_exptl_absorpt_correction_T_max     0.6956
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(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     7595
_diffrn_reflns_av_R_equivalents     0.0161
_diffrn_reflns_av_sigmaI/netI     0.0368
_diffrn_reflns_theta_min     1.78
_diffrn_reflns_theta_max     25.10
_diffrn_reflns_theta_full     25.10
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.985
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     17
_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     5178
_reflns_number_gt     3770
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0534
_refine_ls_R_factor_gt     0.0369
_refine_ls_wR_factor_gt     0.0973
_refine_ls_wR_factor_ref     0.1027
_refine_ls_goodness_of_fit_ref     1.086
_refine_ls_restrained_S_all     1.101
_refine_ls_number_reflns     5178
_refine_ls_number_parameters     409
_refine_ls_number_restraints     15
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0560P)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     0.338
_refine_diff_density_min     -0.321
_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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         '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, 1999)'
_computing_cell_refinement     SMART
_computing_data_reduction     'SAINT (Bruker, 1999)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1995)'
_computing_publication_material     SHELXTL
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
    Cu Cu1 0.76030(4) 0.96783(3) 0.75822(2) 0.04419(13) Uani d . 1 . .
    Cl Cl1 1.00910(9) 0.93488(7) 0.82929(5) 0.0587(2) Uani d . 1 . .
    N N2 0.5366(3) 1.06256(18) 0.78544(16) 0.0448(6) Uani d . 1 . .
    N N3 0.6707(3) 0.85383(18) 0.87281(16) 0.0447(6) Uani d . 1 . .
    N N4 0.8271(3) 1.08498(18) 0.63819(16) 0.0434(6) Uani d . 1 . .
    N N5 0.7066(3) 0.90686(18) 0.65389(16) 0.0425(5) Uani d . 1 . .
    C C1 0.7441(4) 0.7509(2) 0.9153(2) 0.0563(8) Uani d . 1 . .
    H H1 0.8428 0.7264 0.8878 0.068 Uiso calc R 1 . .
    C C2 0.6784(5) 0.6783(3) 0.9997(2) 0.0651(9) Uani d . 1 . .
    H H2 0.7319 0.6062 1.0276 0.078 Uiso calc R 1 . .
    C C3 0.5352(5) 0.7141(3) 1.0404(2) 0.0662(10) Uani d . 1 . .
    H H3 0.4905 0.6663 1.0969 0.079 Uiso calc R 1 . .
    C C4 0.4537(4) 0.8226(3) 0.9982(2) 0.0508(8) Uani d . 1 . .
    C C5 0.3063(4) 0.8686(3) 1.0374(2) 0.0654(10) Uani d . 1 . .
    H H5 0.2573 0.8249 1.0944 0.078 Uiso calc R 1 . .
    C C6 0.2359(4) 0.9747(4) 0.9934(3) 0.0677(10) Uani d . 1 . .
    H H6 0.1401 1.0028 1.0208 0.081 Uiso calc R 1 . .
    C C7 0.3074(4) 1.0442(3) 0.9050(2) 0.0527(8) Uani d . 1 . .
    C C8 0.2397(4) 1.1536(3) 0.8543(3) 0.0693(10) Uani d . 1 . .
    H H8 0.1404 1.1850 0.8762 0.083 Uiso calc R 1 . .
    C C9 0.3203(5) 1.2137(3) 0.7729(3) 0.0719(10) Uani d . 1 . .
    H H9 0.2753 1.2863 0.7386 0.086 Uiso calc R 1 . .
    C C10 0.4701(4) 1.1672(2) 0.7403(2) 0.0579(8) Uani d . 1 . .
    H H10 0.5250 1.2105 0.6856 0.070 Uiso calc R 1 . .
    C C11 0.4544(3) 1.0024(2) 0.86657(19) 0.0423(7) Uani d . 1 . .
    C C12 0.5285(3) 0.8900(2) 0.91313(18) 0.0419(7) Uani d . 1 . .
    C C13 0.6470(4) 0.8171(2) 0.6633(2) 0.0553(8) Uani d . 1 . .
    H H13 0.6232 0.7691 0.7255 0.066 Uiso calc R 1 . .
    C C14 0.6184(4) 0.7914(3) 0.5845(3) 0.0618(9) Uani d . 1 . .
    H H14 0.5757 0.7280 0.5941 0.074 Uiso calc R 1 . .
    C C15 0.6537(4) 0.8602(3) 0.4936(3) 0.0610(9) Uani d . 1 . .
    H H15 0.6374 0.8432 0.4405 0.073 Uiso calc R 1 . .
    C C16 0.7149(3) 0.9571(2) 0.4792(2) 0.0466(7) Uani d . 1 . .
    C C17 0.7559(4) 1.0342(3) 0.3872(2) 0.0581(8) Uani d . 1 . .
    H H17 0.7401 1.0222 0.3314 0.070 Uiso calc R 1 . .
    C C18 0.8173(4) 1.1242(3) 0.3791(2) 0.0604(9) Uani d . 1 . .
    H H18 0.8429 1.1731 0.3177 0.073 Uiso calc R 1 . .
    C C19 0.8442(3) 1.1468(2) 0.4623(2) 0.0470(7) Uani d . 1 . .
    C C20 0.9116(4) 1.2374(2) 0.4600(2) 0.0590(9) Uani d . 1 . .
    H H20 0.9397 1.2895 0.4009 0.071 Uiso calc R 1 . .
    C C21 0.9354(4) 1.2488(2) 0.5436(3) 0.0616(9) Uani d . 1 . .
    H H21 0.9807 1.3086 0.5419 0.074 Uiso calc R 1 . .
    C C22 0.8928(4) 1.1714(2) 0.6330(2) 0.0567(8) Uani d . 1 . .
    H H22 0.9106 1.1805 0.6899 0.068 Uiso calc R 1 . .
    C C23 0.8039(3) 1.0720(2) 0.55480(19) 0.0397(6) Uani d . 1 . .
    C C24 0.7398(3) 0.9758(2) 0.56252(19) 0.0393(6) Uani d . 1 . .
    S S1 0.11579(9) 0.56459(7) 0.25897(5) 0.0513(2) Uani d D 1 . .
    O O1 0.0607(4) 0.5000(3) 0.35310(19) 0.0876(11) Uani d PD 0.83 A 1
    O O2 0.0197(3) 0.5674(3) 0.1819(2) 0.0755(9) Uani d PD 0.83 A 1
    O O3 0.1201(4) 0.6771(2) 0.2506(3) 0.0928(11) Uani d PD 0.83 A 1
    O O1' 0.0387(16) 0.4640(10) 0.2779(11) 0.072(4) Uiso d PD 0.17 A 2
    O O2' 0.1043(16) 0.5851(11) 0.3465(8) 0.060(3) Uiso d PD 0.17 A 2
    O O3' 0.0723(17) 0.6525(10) 0.1757(8) 0.065(3) Uiso d PD 0.17 A 2
    N N1 0.8207(3) 0.3944(2) 0.18581(19) 0.0616(7) Uani d . 1 . .
    H H1N1 0.8353 0.3835 0.1321 0.092 Uiso d R 1 . .
    H H2N1 0.8923 0.4275 0.1973 0.092 Uiso d R 1 . .
    C C25 0.6568(4) 0.4313(2) 0.2039(2) 0.0447(7) Uani d . 1 . .
    C C26 0.6151(4) 0.4808(2) 0.2719(2) 0.0485(7) Uani d . 1 A .
    H H26 0.6988 0.4881 0.3058 0.058 Uiso calc R 1 . .
    C C27 0.4504(4) 0.5194(2) 0.2899(2) 0.0455(7) Uani d . 1 . .
    H H27 0.4246 0.5523 0.3356 0.055 Uiso calc R 1 A .
    C C28 0.3242(3) 0.5092(2) 0.23981(18) 0.0397(6) Uani d . 1 A .
    C C29 0.3642(4) 0.4591(2) 0.1729(2) 0.0439(7) Uani d . 1 . .
    H H29 0.2800 0.4511 0.1397 0.053 Uiso calc R 1 A .
    C C30 0.5272(4) 0.4208(2) 0.1551(2) 0.0481(7) Uani d . 1 A .
    H H30 0.5518 0.3873 0.1098 0.058 Uiso calc R 1 . .
    O O4 0.5364(4) 0.3511(2) 0.5332(2) 0.1019(9) Uani d . 1 . .
    O O5 0.2207(3) 0.4668(2) 0.52941(18) 0.0965(9) Uani d . 1 . .
    H H1O5 0.1408 0.4718 0.5663 0.145 Uiso d R 1 . .
    H H2O5 0.1932 0.4862 0.4732 0.145 Uiso d R 1 . .
    O O6 0.1333(3) 0.6787(2) 0.98344(17) 0.0861(8) Uani d . 1 . .
    H H1O6 0.0866 0.6591 1.0372 0.129 Uiso d R 1 . .
    H H2O6 0.0945 0.7404 0.9468 0.129 Uiso d R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 N4 . 1.984(2) y
    Cu1 N3 . 1.989(2) y
    Cu1 N2 . 2.119(2) y
    Cu1 N5 . 2.122(2) y
    Cu1 Cl1 . 2.2804(9) y
    N2 C10 . 1.333(4) ?
    N2 C11 . 1.363(3) ?
    N3 C1 . 1.325(3) ?
    N3 C12 . 1.348(3) ?
    N4 C22 . 1.332(4) ?
    N4 C23 . 1.354(3) ?
    N5 C13 . 1.328(4) ?
    N5 C24 . 1.357(3) ?
    C1 C2 . 1.393(4) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.356(5) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.404(5) ?
    C3 H3 . 0.9300 ?
    C4 C12 . 1.404(4) ?
    C4 C5 . 1.424(5) ?
    C5 C6 . 1.354(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.433(5) ?
    C6 H6 . 0.9300 ?
    C7 C11 . 1.394(4) ?
    C7 C8 . 1.398(5) ?
    C8 C9 . 1.358(5) ?
    C8 H8 . 0.9300 ?
    C9 C10 . 1.396(5) ?
    C9 H9 . 0.9300 ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.433(4) ?
    C13 C14 . 1.394(4) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.355(5) ?
    C14 H14 . 0.9300 ?
    C15 C16 . 1.404(4) ?
    C15 H15 . 0.9300 ?
    C16 C24 . 1.397(4) ?
    C16 C17 . 1.420(4) ?
    C17 C18 . 1.345(4) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.429(4) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.405(4) ?
    C19 C23 . 1.411(4) ?
    C20 C21 . 1.349(5) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.399(4) ?
    C21 H21 . 0.9300 ?
    C22 H22 . 0.9300 ?
    C23 C24 . 1.434(4) ?
    S1 O3' . 1.368(10) ?
    S1 O1 . 1.419(3) ?
    S1 O2' . 1.423(10) ?
    S1 O2 . 1.441(3) ?
    S1 O3 . 1.465(3) ?
    S1 O1' . 1.505(11) ?
    S1 C28 . 1.769(3) ?
    N1 C25 . 1.376(4) ?
    N1 H1N1 . 0.8600 ?
    N1 H2N1 . 0.8601 ?
    C25 C26 . 1.392(4) ?
    C25 C30 . 1.399(4) ?
    C26 C27 . 1.388(4) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.386(4) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.381(4) ?
    C29 C30 . 1.374(4) ?
    C29 H29 . 0.9300 ?
    C30 H30 . 0.9300 ?
    O5 H1O5 . 0.8200 ?
    O5 H2O5 . 0.8200 ?
    O6 H1O6 . 0.8201 ?
    O6 H2O6 . 0.8201 ?
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
    N4 Cu1 N3 . . 174.18(10) ?
    N4 Cu1 N2 . . 95.70(9) ?
    N3 Cu1 N2 . . 80.49(9) ?
    N4 Cu1 N5 . . 80.59(9) ?
    N3 Cu1 N5 . . 96.22(9) ?
    N2 Cu1 N5 . . 106.64(9) ?
    N4 Cu1 Cl1 . . 93.93(7) ?
    N3 Cu1 Cl1 . . 91.87(7) ?
    N2 Cu1 Cl1 . . 126.75(7) ?
    N5 Cu1 Cl1 . . 126.60(7) ?
    C10 N2 C11 . . 117.4(3) ?
    C10 N2 Cu1 . . 131.7(2) ?
    C11 N2 Cu1 . . 110.82(18) ?
    C1 N3 C12 . . 119.0(2) ?
    C1 N3 Cu1 . . 125.9(2) ?
    C12 N3 Cu1 . . 114.87(18) ?
    C22 N4 C23 . . 118.7(2) ?
    C22 N4 Cu1 . . 126.6(2) ?
    C23 N4 Cu1 . . 114.75(18) ?
    C13 N5 C24 . . 117.4(2) ?
    C13 N5 Cu1 . . 131.6(2) ?
    C24 N5 Cu1 . . 110.98(17) ?
    N3 C1 C2 . . 122.3(3) ?
    N3 C1 H1 . . 118.9 ?
    C2 C1 H1 . . 118.9 ?
    C3 C2 C1 . . 119.0(3) ?
    C3 C2 H2 . . 120.5 ?
    C1 C2 H2 . . 120.5 ?
    C2 C3 C4 . . 120.6(3) ?
    C2 C3 H3 . . 119.7 ?
    C4 C3 H3 . . 119.7 ?
    C3 C4 C12 . . 116.5(3) ?
    C3 C4 C5 . . 124.6(3) ?
    C12 C4 C5 . . 118.8(3) ?
    C6 C5 C4 . . 121.4(3) ?
    C6 C5 H5 . . 119.3 ?
    C4 C5 H5 . . 119.3 ?
    C5 C6 C7 . . 120.8(3) ?
    C5 C6 H6 . . 119.6 ?
    C7 C6 H6 . . 119.6 ?
    C11 C7 C8 . . 116.9(3) ?
    C11 C7 C6 . . 119.0(3) ?
    C8 C7 C6 . . 124.0(3) ?
    C9 C8 C7 . . 119.4(3) ?
    C9 C8 H8 . . 120.3 ?
    C7 C8 H8 . . 120.3 ?
    C8 C9 C10 . . 120.5(3) ?
    C8 C9 H9 . . 119.8 ?
    C10 C9 H9 . . 119.8 ?
    N2 C10 C9 . . 121.8(3) ?
    N2 C10 H10 . . 119.1 ?
    C9 C10 H10 . . 119.1 ?
    N2 C11 C7 . . 123.9(3) ?
    N2 C11 C12 . . 116.1(2) ?
    C7 C11 C12 . . 120.0(3) ?
    N3 C12 C4 . . 122.6(3) ?
    N3 C12 C11 . . 117.6(2) ?
    C4 C12 C11 . . 119.9(3) ?
    N5 C13 C14 . . 123.1(3) ?
    N5 C13 H13 . . 118.5 ?
    C14 C13 H13 . . 118.5 ?
    C15 C14 C13 . . 119.1(3) ?
    C15 C14 H14 . . 120.5 ?
    C13 C14 H14 . . 120.5 ?
    C14 C15 C16 . . 120.3(3) ?
    C14 C15 H15 . . 119.9 ?
    C16 C15 H15 . . 119.9 ?
    C24 C16 C15 . . 116.6(3) ?
    C24 C16 C17 . . 118.8(3) ?
    C15 C16 C17 . . 124.6(3) ?
    C18 C17 C16 . . 121.3(3) ?
    C18 C17 H17 . . 119.4 ?
    C16 C17 H17 . . 119.4 ?
    C17 C18 C19 . . 121.8(3) ?
    C17 C18 H18 . . 119.1 ?
    C19 C18 H18 . . 119.1 ?
    C20 C19 C23 . . 116.5(3) ?
    C20 C19 C18 . . 125.1(3) ?
    C23 C19 C18 . . 118.3(3) ?
    C21 C20 C19 . . 119.9(3) ?
    C21 C20 H20 . . 120.0 ?
    C19 C20 H20 . . 120.0 ?
    C20 C21 C22 . . 120.6(3) ?
    C20 C21 H21 . . 119.7 ?
    C22 C21 H21 . . 119.7 ?
    N4 C22 C21 . . 121.3(3) ?
    N4 C22 H22 . . 119.3 ?
    C21 C22 H22 . . 119.3 ?
    N4 C23 C19 . . 122.9(3) ?
    N4 C23 C24 . . 117.6(2) ?
    C19 C23 C24 . . 119.4(3) ?
    N5 C24 C16 . . 123.6(3) ?
    N5 C24 C23 . . 116.0(2) ?
    C16 C24 C23 . . 120.4(2) ?
    O3' S1 O1 . . 145.4(6) ?
    O3' S1 O2' . . 117.1(8) ?
    O1 S1 O2' . . 50.8(5) ?
    O3' S1 O2 . . 53.0(6) ?
    O1 S1 O2 . . 114.0(2) ?
    O2' S1 O2 . . 143.6(5) ?
    O3' S1 O3 . . 58.5(6) ?
    O1 S1 O3 . . 111.5(2) ?
    O2' S1 O3 . . 62.6(6) ?
    O2 S1 O3 . . 109.3(2) ?
    O3' S1 O1' . . 116.6(9) ?
    O1 S1 O1' . . 57.8(6) ?
    O2' S1 O1' . . 108.2(8) ?
    O2 S1 O1' . . 64.0(6) ?
    O3 S1 O1' . . 156.5(5) ?
    O3' S1 C28 . . 106.3(6) ?
    O1 S1 C28 . . 108.31(15) ?
    O2' S1 C28 . . 108.7(5) ?
    O2 S1 C28 . . 107.68(14) ?
    O3 S1 C28 . . 105.58(15) ?
    O1' S1 C28 . . 97.9(5) ?
    C25 N1 H1N1 . . 112.5 ?
    C25 N1 H2N1 . . 115.3 ?
    H1N1 N1 H2N1 . . 116.2 ?
    N1 C25 C26 . . 120.5(3) ?
    N1 C25 C30 . . 121.7(3) ?
    C26 C25 C30 . . 117.8(3) ?
    C27 C26 C25 . . 121.0(3) ?
    C27 C26 H26 . . 119.5 ?
    C25 C26 H26 . . 119.5 ?
    C28 C27 C26 . . 120.2(3) ?
    C28 C27 H27 . . 119.9 ?
    C26 C27 H27 . . 119.9 ?
    C29 C28 C27 . . 119.3(3) ?
    C29 C28 S1 . . 120.9(2) ?
    C27 C28 S1 . . 119.8(2) ?
    C30 C29 C28 . . 120.6(3) ?
    C30 C29 H29 . . 119.7 ?
    C28 C29 H29 . . 119.7 ?
    C29 C30 C25 . . 121.2(3) ?
    C29 C30 H30 . . 119.4 ?
    C25 C30 H30 . . 119.4 ?
    H1O5 O5 H2O5 . . 112.3 ?
    H1O6 O6 H2O6 . . 114.1 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H1N1 O6 2_666 0.86 2.15 3.000(4) 168.0 y
    N1 H2N1 O1' 1_655 0.86 2.01 2.826(13) 157.0 ?
    N1 H2N1 O2 1_655 0.86 2.23 3.040(4) 157.3 y
    O5 H1O5 O1 2_566 0.82 2.00 2.822(3) 174.1 y
    O5 H1O5 O2' 2_566 0.82 2.36 3.111(13) 152.6 ?
    O5 H2O5 O2' . 0.82 1.97 2.744(12) 158.2 ?
    O5 H2O5 O1 . 0.82 2.12 2.900(4) 160.0 y
    O6 H1O6 O3' 1_556 0.82 2.03 2.757(13) 148.3 ?
    O6 H1O6 O2 1_556 0.82 2.11 2.905(4) 163.2 y
    O6 H2O6 Cl1 1_455 0.82 2.53 3.348(3) 173.4 ?
    N1 H2N1 O1' 1_655 0.86 2.01 2.826(13) 157.0 ?
    N1 H1N1 O6 2_666 0.86 2.15 3.000(4) 168.0 y
