##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# 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 2.0.1.  #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'WinGX routine CIF_UPDATE'
_audit_conform_dict_name     cif_core.dic
_audit_conform_dict_version     2.1beta3
_journal_date_recd_electronic     2000-05-17
_journal_date_accepted     2000-07-03
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_issue     10
_journal_page_first     1247
_journal_page_last     1250
_journal_paper_category     FO
_publ_contact_author_name     'Kyung-Lae Park'
_publ_contact_author_address
;
College of Pharmacy
Chungnam National University
Taejeon 305-764
Korea
;
_publ_contact_author_email     parki@cnu.ac.kr
_publ_contact_author_fax     '82(42)8236566'
_publ_contact_author_phone     '82(42)8215938'
_publ_section_title
;
Multicentre hydrogen bonds in a 2:1 arylsulfonylimidazolone hydrochloride salt
;
_publ_section_title_footnote
;
Internal code of Dong-Wha Pharmaceutical Industries Co. Ltd, Korea: DW2282.
;
loop_
    _publ_author_name
    _publ_author_address
    'Park, Kyung-Lae'
;
College of Pharmacy
Chungnam National University
Taejeon 305-764
Korea
;
    'Moon, Byoung-Gi'
;
College of Pharmacy
Chungnam National University
Taejeon 305-764
Korea
;
    'Jung, Sang-Hun'
;
College of Pharmacy
Chungnam National University
Taejeon 305-764
Korea
;
    'Kim, Jin-Gyu'
;
Department of Physics
Chungnam National University
Taejeon 305-764
Korea
;
    'Suh, Il-Hwan'
;
Department of Physics
Chungnam National University
Taejeon 305-764
Korea
;
data_I
_chemical_name_systematic
;
[(S)-(+)-4-Phenyl-1-[1-(4-aminobenzoyl)indoline-5-sulfonyl]-4,5-dihydro-
2-imidazolone] 0.5-hydrochloride
;
_chemical_name_common     'DSI(Diaryl Sulfonyl Imidazolone)'
_chemical_formula_moiety     'C24 H23 N4 O4 S 1+, Cl 1-, C24 H22 N4 O4 S'
_chemical_formula_sum     'C48 H45 Cl N8 O8 S2'
_chemical_formula_iupac     'C24 H23 N4 O4 S 1+, Cl 1-, C24 H22 N4 O4 S'
_chemical_formula_weight     961.49
_chemical_melting_point     489
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'C 2'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z'
_cell_length_a     28.945(3)
_cell_length_b     6.5473(9)
_cell_length_c     27.526(2)
_cell_angle_alpha     90
_cell_angle_beta     117.622(7)
_cell_angle_gamma     90
_cell_volume     4621.9(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     11.42
_cell_measurement_theta_max     14.21
_cell_measurement_temperature     294(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'pale brown'
_exptl_crystal_size_max      .43
_exptl_crystal_size_mid      .40
_exptl_crystal_size_min      .33
_exptl_crystal_density_diffrn     1.382
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2008
_exptl_absorpt_coefficient_mu      .237
_exptl_absorpt_correction_type     '\y scan'
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min      .905
_exptl_absorpt_correction_T_max      .926
_exptl_special_details
;
?
;
_diffrn_ambient_temperature     294(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     ω-2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8420
_diffrn_reflns_av_R_equivalents      .030
_diffrn_reflns_av_sigmaI/netI      .049
_diffrn_reflns_theta_min     2.11
_diffrn_reflns_theta_max     25.17
_diffrn_reflns_theta_full     25.17
_diffrn_measured_fraction_theta_max      .998
_diffrn_measured_fraction_theta_full      .998
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     34
_diffrn_reflns_limit_k_min     -7
_diffrn_reflns_limit_k_max     7
_diffrn_reflns_limit_l_min     -32
_diffrn_reflns_limit_l_max     29
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     300
_diffrn_standards_decay_%     1
_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     8252
_reflns_number_gt     5916
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .082
_refine_ls_R_factor_gt      .048
_refine_ls_wR_factor_ref      .116
_refine_ls_goodness_of_fit_ref     1.018
_refine_ls_restrained_S_all     1.018
_refine_ls_number_reflns     8252
_refine_ls_number_parameters     605
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0486P)²+1.0617P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .28
_refine_diff_density_min      -.18
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     '(Flack, 1983)'
_refine_ls_abs_structure_Flack      -.07(7)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl'  .1484  .1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_cell_refinement     'CAD-4 EXPRESS'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'WinGX (Farrugia, 1998)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Johnson et al., 1998)'
_computing_publication_material     'WinGX'
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
    S1A  .71416(3)  .77234(14)  -.58890(4)  .0438(2) Uani d . 1 . . S
    N1A  .50142(12)  .8717(5)  -.28874(13)  .0580(9) Uani d . 1 . . N
    H1A  .4688  .8287  -.3005  .087 Uiso calc R 1 . . H
    H1B  .5033 1.0046  -.2813  .087 Uiso calc R 1 . . H
    H1C  .5225  .8036  -.2585  .087 Uiso calc R 1 . . H
    N2A  .59478(11)  .8413(4)  -.46512(12)  .0472(8) Uani d . 1 . . N
    N3A  .60953(12)  .4745(6)  -.70211(15)  .0738(11) Uani d . 1 . . N
    H3A  .5770  .4548  -.7237  .089 Uiso calc R 1 . . H
    N4A  .68106(11)  .6194(4)  -.64197(12)  .0420(7) Uani d . 1 . . N
    O5A  .71481(10)  .9710(4)  -.60969(10)  .0555(7) Uani d . 1 . . O
    O6A  .76194(9)  .6676(4)  -.55732(10)  .0548(7) Uani d . 1 . . O
    O7A  .60350(10)  .8045(4)  -.67748(10)  .0629(7) Uani d . 1 . . O
    O8A  .57497(12)  .5143(4)  -.45563(11)  .0608(8) Uani d . 1 . . O
    C11A  .51750(14)  .8355(6)  -.33163(14)  .0465(9) Uani d . 1 . . C
    C12A  .49431(15)  .6838(6)  -.36947(15)  .0530(10) Uani d . 1 . . C
    H12A  .4669  .6088  -.3698  .064 Uiso calc R 1 . . H
    C13A  .51225(15)  .6434(6)  -.40746(15)  .0538(10) Uani d . 1 . . C
    H13A  .4975  .5378  -.4326  .065 Uiso calc R 1 . . H
    C14A  .55214(13)  .7604(6)  -.40788(14)  .0445(9) Uani d . 1 . . C
    C15A  .57369(15)  .9152(6)  -.37009(15)  .0570(11) Uani d . 1 . . C
    H15A  .6002  .9951  -.3703  .068 Uiso calc R 1 . . H
    C16A  .55648(14)  .9529(7)  -.33199(16)  .0578(11) Uani d . 1 . . C
    H16A  .5712 1.0577  -.3066  .069 Uiso calc R 1 . . H
    C17A  .57400(15)  .6952(6)  -.44544(15)  .0460(9) Uani d . 1 . . C
    C18A  .58062(16) 1.0619(5)  -.47330(16)  .0517(10) Uani d . 1 . . C
    H18A  .6056 1.1433  -.4431  .062 Uiso calc R 1 . . H
    H18B  .5461 1.0842  -.4767  .062 Uiso calc R 1 . . H
    C19A  .58203(16) 1.1137(6)  -.52681(16)  .0551(10) Uani d . 1 . . C
    H19A  .5477 1.1014  -.5581  .066 Uiso calc R 1 . . H
    H19B  .5952 1.2506  -.5258  .066 Uiso calc R 1 . . H
    C20A  .61900(14)  .9545(6)  -.52841(14)  .0452(9) Uani d . 1 . . C
    C21A  .62372(13)  .7964(6)  -.49347(13)  .0424(8) Uani d . 1 . . C
    C22A  .65545(15)  .6296(6)  -.48706(15)  .0523(10) Uani d . 1 . . C
    H22A  .6582  .5237  -.4634  .063 Uiso calc R 1 . . H
    C23A  .68294(15)  .6244(6)  -.51676(14)  .0511(10) Uani d . 1 . . C
    H23A  .7046  .5142  -.5131  .061 Uiso calc R 1 . . H
    C24A  .67829(13)  .7829(6)  -.55182(13)  .0449(8) Uani d . 1 . . C
    C25A  .64627(14)  .9509(6)  -.55836(14)  .0457(9) Uani d . 1 . . C
    H25A  .6434 1.0570  -.5821  .055 Uiso calc R 1 . . H
    C26A  .62749(15)  .6473(6)  -.67577(16)  .0502(10) Uani d . 1 . . C
    C27A  .69450(14)  .4040(5)  -.63966(16)  .0526(10) Uani d . 1 . . C
    H27A  .6964  .3392  -.6071  .063 Uiso calc R 1 . . H
    H27B  .7275  .3857  -.6403  .063 Uiso calc R 1 . . H
    C28A  .64877(13)  .3192(6)  -.69205(16)  .0518(10) Uani d . 1 . . C
    H28A  .6373  .1885  -.6840  .062 Uiso calc R 1 . . H
    C29A  .66129(13)  .2927(7)  -.73938(15)  .0514(9) Uani d . 1 . . C
    C30A  .68585(16)  .1178(7)  -.74233(18)  .0645(12) Uani d . 1 . . C
    H30A  .6930  .0163  -.7162  .077 Uiso calc R 1 . . H
    C31A  .70015(18)  .0884(9)  -.78298(19)  .0805(15) Uani d . 1 . . C
    H31A  .7170  -.0312  -.7840  .097 Uiso calc R 1 . . H
    C32A  .68948(18)  .2360(11)  -.8219(2)  .0846(18) Uani d . 1 . . C
    H32A  .6995  .2187  -.8492  .102 Uiso calc R 1 . . H
    C33A  .6643(2)  .4070(10)  -.8202(2)  .0899(17) Uani d . 1 . . C
    H33A  .6564  .5064  -.8471  .108 Uiso calc R 1 . . H
    C34A  .64993(16)  .4374(8)  -.77901(19)  .0720(13) Uani d . 1 . . C
    H34A  .6326  .5562  -.7785  .086 Uiso calc R 1 . . H
    S1B  .27780(3)  .78296(14)  .09839(4)  .0432(2) Uani d . 1 . . S
    N1B  .51914(14)  .9075(7)  -.17240(14)  .0867(14) Uani d . 1 . . N
    H1D  .5437  .8304  -.1712  .104 Uiso calc R 1 . . H
    H1E  .5106 1.0163  -.1922  .104 Uiso calc R 1 . . H
    N2B  .39633(12)  .8567(4)  -.02600(13)  .0492(8) Uani d . 1 . . N
    N3B  .38135(11)  .4796(5)  .21321(14)  .0633(10) Uani d . 1 . . N
    H3B  .4135  .4599  .2363  .076 Uiso calc R 1 . . H
    N4B  .31097(11)  .6267(4)  .15125(11)  .0429(7) Uani d . 1 . . N
    O5B  .27804(10)  .9806(4)  .12061(10)  .0555(7) Uani d . 1 . . O
    O6B  .22975(9)  .6784(4)  .06720(10)  .0531(7) Uani d . 1 . . O
    O7B  .38956(9)  .8088(4)  .19059(10)  .0581(7) Uani d . 1 . . O
    O8B  .40642(12)  .5272(4)  -.04358(12)  .0703(9) Uani d . 1 . . O
    C11B  .49322(16)  .8564(7)  -.14248(16)  .0632(12) Uani d . 1 . . C
    C12B  .50564(17)  .6849(7)  -.11064(17)  .0661(12) Uani d . 1 . . C
    H12B  .5316  .5982  -.1094  .079 Uiso calc R 1 . . H
    C13B  .47998(16)  .6379(6)  -.07999(16)  .0589(11) Uani d . 1 . . C
    H13B  .4880  .5179  -.0596  .071 Uiso calc R 1 . . H
    C14B  .44237(14)  .7695(7)  -.07970(14)  .0519(9) Uani d . 1 . . C
    C15B  .42967(16)  .9417(7)  -.11270(16)  .0661(12) Uani d . 1 . . C
    H15B  .4039 1.0295  -.1138  .079 Uiso calc R 1 . . H
    C16B  .45433(16)  .9856(7)  -.14383(17)  .0706(13) Uani d . 1 . . C
    H16B  .4450 1.1016  -.1658  .085 Uiso calc R 1 . . H
    C17B  .41399(16)  .7076(6)  -.04886(15)  .0510(10) Uani d . 1 . . C
    C18B  .4179(2) 1.0650(6)  -.0121(2)  .0761(15) Uani d . 1 . . C
    H18C  .4012 1.1549  -.0435  .091 Uiso calc R 1 . . H
    H18D  .4552 1.0641  -.0001  .091 Uiso calc R 1 . . H
    C19B  .40656(16) 1.1352(6)  .03474(16)  .0587(11) Uani d . 1 . . C
    H19C  .4384 1.1436  .0691  .070 Uiso calc R 1 . . H
    H19D  .3895 1.2674  .0267  .070 Uiso calc R 1 . . H
    C20B  .37116(14)  .9728(6)  .03713(14)  .0465(9) Uani d . 1 . . C
    C21B  .36650(13)  .8148(6)  .00109(14)  .0435(9) Uani d . 1 . . C
    C22B  .33412(14)  .6482(6)  -.00618(15)  .0525(10) Uani d . 1 . . C
    H22B  .3306  .5445  -.0307  .063 Uiso calc R 1 . . H
    C23B  .30709(14)  .6415(6)  .02440(14)  .0473(9) Uani d . 1 . . C
    H23B  .2851  .5321  .0202  .057 Uiso calc R 1 . . H
    C24B  .31261(13)  .7956(6)  .06085(13)  .0437(8) Uani d . 1 . . C
    C25B  .34481(14)  .9622(6)  .06754(14)  .0479(9) Uani d . 1 . . C
    H25B  .3484 1.0652  .0923  .058 Uiso calc R 1 . . H
    C26B  .36438(14)  .6526(6)  .18626(15)  .0456(9) Uani d . 1 . . C
    C27B  .29620(14)  .4132(5)  .14870(15)  .0493(10) Uani d . 1 . . C
    H27C  .2938  .3476  .1160  .059 Uiso calc R 1 . . H
    H27D  .2632  .3987  .1495  .059 Uiso calc R 1 . . H
    C28B  .34152(13)  .3249(6)  .20097(15)  .0500(9) Uani d . 1 . . C
    H28B  .3531  .1957  .1922  .060 Uiso calc R 1 . . H
    C29B  .32817(12)  .2918(6)  .24743(14)  .0470(9) Uani d . 1 . . C
    C30B  .30355(15)  .1123(7)  .24913(17)  .0582(11) Uani d . 1 . . C
    H30B  .2967  .0131  .2225  .070 Uiso calc R 1 . . H
    C31B  .28897(16)  .0780(8)  .28944(19)  .0738(14) Uani d . 1 . . C
    H31B  .2722  -.0429  .2898  .089 Uiso calc R 1 . . H
    C32B  .29920(18)  .2221(10)  .3290(2)  .0799(17) Uani d . 1 . . C
    H32B  .2891  .2002  .3561  .096 Uiso calc R 1 . . H
    C33B  .32398(19)  .3970(10)  .32865(19)  .0887(17) Uani d . 1 . . C
    H33B  .3313  .4941  .3559  .106 Uiso calc R 1 . . H
    C34B  .33852(17)  .4323(8)  .28775(18)  .0715(13) Uani d . 1 . . C
    H34B  .3555  .5531  .2879  .086 Uiso calc R 1 . . H
    Cl1  .49530(4)  .32892(18)  .25666(6)  .0866(4) Uani d . 1 . . Cl
_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.
Hydrogen bonding and contacts
#############################
N1A H1A O7A  0.89 1.90 2.768(4) 166.0 2_654 yes
N1A H1B Cl1  0.89 2.22 3.110(4) 174.0 2_665 yes
N1A H1C O7B  0.89 2.36 3.086(4) 138.9 2_655 yes
N1A H1C N1B  0.89 2.51 3.008(4) 115.9 . yes
N1B H1D O7B  0.86 2.23 2.980(4) 144.9 2_655 yes
N1B H1E Cl1  0.86 2.66 3.502(4) 165.8 2_665 yes
N3A H3A Cl1  0.86 2.32 3.106(3) 152.5 1_554 yes
N3B H3B Cl1  0.86 2.33 3.103(3) 149.9 . yes
C18A H18A O8A  0.97 2.55 3.018(4) 109.4 1_565 yes
C19A H19B O8A  0.97 2.85 3.336(5) 112.1 1_565 yes
C27A H27A O5A  0.97 2.48 2.935(4) 108.7 1_545 yes
C28A H28A O5A  0.98 2.64 3.158(5) 113.0 1_545 yes
C18B H18C O8B  0.97 2.44 3.123(5) 127.0 1_565 yes
C19B H19D O8B  0.97 2.78 3.351(5) 118.1 1_565 yes
C27B H27C O5B  0.97 2.46 2.919(4) 108.7 1_545 yes
C28B H28B O5B  0.98 2.57 3.095(5) 113.4 1_545 yes
;
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
    S1A O6A . 1.423(3) ?
    S1A O5A . 1.424(3) ?
    S1A N4A . 1.660(3) yes
    S1A C24A . 1.763(3) yes
    N1A C11A . 1.475(4) yes
    N1A H1A .  .8900 ?
    N1A H1B .  .8900 ?
    N1A H1C .  .8900 ?
    N2A C17A . 1.368(5) yes
    N2A C21A . 1.416(4) ?
    N2A C18A . 1.490(4) ?
    N3A C26A . 1.314(5) yes
    N3A C28A . 1.452(5) yes
    N3A H3A .  .8600 ?
    N4A C26A . 1.402(4) yes
    N4A C27A . 1.457(4) yes
    O7A C26A . 1.230(4) yes
    O8A C17A . 1.221(4) yes
    C11A C12A . 1.368(5) ?
    C11A C16A . 1.369(5) ?
    C12A C13A . 1.392(5) ?
    C12A H12A .  .9300 ?
    C13A C14A . 1.390(5) ?
    C13A H13A .  .9300 ?
    C14A C15A . 1.377(5) ?
    C14A C17A . 1.503(5) yes
    C15A C16A . 1.376(5) ?
    C15A H15A .  .9300 ?
    C16A H16A .  .9300 ?
    C18A C19A . 1.530(5) ?
    C18A H18A .  .9700 ?
    C18A H18B .  .9700 ?
    C19A C20A . 1.509(5) ?
    C19A H19A .  .9700 ?
    C19A H19B .  .9700 ?
    C20A C21A . 1.376(5) ?
    C20A C25A . 1.381(5) ?
    C21A C22A . 1.385(5) ?
    C22A C23A . 1.380(5) ?
    C22A H22A .  .9300 ?
    C23A C24A . 1.380(5) ?
    C23A H23A .  .9300 ?
    C24A C25A . 1.396(5) ?
    C25A H25A .  .9300 ?
    C27A C28A . 1.539(5) ?
    C27A H27A .  .9700 ?
    C27A H27B .  .9700 ?
    C28A C29A . 1.515(5) ?
    C28A H28A .  .9800 ?
    C29A C34A . 1.365(6) ?
    C29A C30A . 1.370(6) ?
    C30A C31A . 1.375(6) ?
    C30A H30A .  .9300 ?
    C31A C32A . 1.367(7) ?
    C31A H31A .  .9300 ?
    C32A C33A . 1.348(7) ?
    C32A H32A .  .9300 ?
    C33A C34A . 1.392(7) ?
    C33A H33A .  .9300 ?
    C34A H34A .  .9300 ?
    S1B O6B . 1.426(3) ?
    S1B O5B . 1.430(3) ?
    S1B N4B . 1.670(3) yes
    S1B C24B . 1.748(3) yes
    N1B C11B . 1.388(5) yes
    N1B H1D .  .8600 ?
    N1B H1E .  .8600 ?
    N2B C17B . 1.382(5) yes
    N2B C21B . 1.405(4) ?
    N2B C18B . 1.475(5) ?
    N3B C26B . 1.318(5) yes
    N3B C28B . 1.452(4) yes
    N3B H3B .  .8600 ?
    N4B C26B . 1.402(4) yes
    N4B C27B . 1.454(4) yes
    O7B C26B . 1.229(4) yes
    O8B C17B . 1.222(4) yes
    C11B C12B . 1.366(6) ?
    C11B C16B . 1.394(6) ?
    C12B C13B . 1.392(6) ?
    C12B H12B .  .9300 ?
    C13B C14B . 1.391(5) ?
    C13B H13B .  .9300 ?
    C14B C15B . 1.387(5) ?
    C14B C17B . 1.485(5) yes
    C15B C16B . 1.376(5) ?
    C15B H15B .  .9300 ?
    C16B H16B .  .9300 ?
    C18B C19B . 1.540(6) ?
    C18B H18C .  .9700 ?
    C18B H18D .  .9700 ?
    C19B C20B . 1.499(5) ?
    C19B H19C .  .9700 ?
    C19B H19D .  .9700 ?
    C20B C25B . 1.371(5) ?
    C20B C21B . 1.396(5) ?
    C21B C22B . 1.391(5) ?
    C22B C23B . 1.391(5) ?
    C22B H22B .  .9300 ?
    C23B C24B . 1.379(5) ?
    C23B H23B .  .9300 ?
    C24B C25B . 1.391(5) ?
    C25B H25B .  .9300 ?
    C27B C28B . 1.541(5) ?
    C27B H27C .  .9700 ?
    C27B H27D .  .9700 ?
    C28B C29B . 1.513(5) ?
    C28B H28B .  .9800 ?
    C29B C34B . 1.364(6) ?
    C29B C30B . 1.386(6) ?
    C30B C31B . 1.376(5) ?
    C30B H30B .  .9300 ?
    C31B C32B . 1.365(7) ?
    C31B H31B .  .9300 ?
    C32B C33B . 1.353(7) ?
    C32B H32B .  .9300 ?
    C33B C34B . 1.392(6) ?
    C33B H33B .  .9300 ?
    C34B H34B .  .9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O6A S1A O5A . . 119.69(17) ?
    O6A S1A N4A . . 104.36(15) ?
    O5A S1A N4A . . 107.86(16) ?
    O6A S1A C24A . . 109.38(16) ?
    O5A S1A C24A . . 108.54(17) ?
    N4A S1A C24A . . 106.17(16) ?
    C11A N1A H1A . . 109.5 ?
    C11A N1A H1B . . 109.5 ?
    H1A N1A H1B . . 109.5 ?
    C11A N1A H1C . . 109.5 ?
    H1A N1A H1C . . 109.5 ?
    H1B N1A H1C . . 109.5 ?
    C17A N2A C21A . . 123.7(3) ?
    C17A N2A C18A . . 126.7(3) ?
    C21A N2A C18A . . 108.0(3) ?
    C26A N3A C28A . . 115.1(3) ?
    C26A N3A H3A . . 122.5 ?
    C28A N3A H3A . . 122.5 ?
    C26A N4A C27A . . 110.2(3) ?
    C26A N4A S1A . . 121.0(2) ?
    C27A N4A S1A . . 120.8(2) ?
    C12A C11A C16A . . 121.1(3) ?
    C12A C11A N1A . . 120.0(3) ?
    C16A C11A N1A . . 118.8(3) ?
    C11A C12A C13A . . 119.2(4) ?
    C11A C12A H12A . . 120.4 ?
    C13A C12A H12A . . 120.4 ?
    C14A C13A C12A . . 120.1(4) ?
    C14A C13A H13A . . 119.9 ?
    C12A C13A H13A . . 119.9 ?
    C15A C14A C13A . . 119.1(3) ?
    C15A C14A C17A . . 122.8(3) ?
    C13A C14A C17A . . 117.7(3) ?
    C16A C15A C14A . . 120.7(4) ?
    C16A C15A H15A . . 119.7 ?
    C14A C15A H15A . . 119.7 ?
    C11A C16A C15A . . 119.7(4) ?
    C11A C16A H16A . . 120.2 ?
    C15A C16A H16A . . 120.2 ?
    O8A C17A N2A . . 121.8(3) ?
    O8A C17A C14A . . 119.7(4) ?
    N2A C17A C14A . . 118.5(3) ?
    N2A C18A C19A . . 103.4(3) yes
    N2A C18A H18A . . 111.1 ?
    C19A C18A H18A . . 111.1 ?
    N2A C18A H18B . . 111.1 ?
    C19A C18A H18B . . 111.1 ?
    H18A C18A H18B . . 109.0 ?
    C20A C19A C18A . . 102.2(3) ?
    C20A C19A H19A . . 111.3 ?
    C18A C19A H19A . . 111.3 ?
    C20A C19A H19B . . 111.3 ?
    C18A C19A H19B . . 111.3 ?
    H19A C19A H19B . . 109.2 ?
    C21A C20A C25A . . 120.4(3) ?
    C21A C20A C19A . . 109.9(3) ?
    C25A C20A C19A . . 129.7(3) ?
    C20A C21A C22A . . 121.8(3) ?
    C20A C21A N2A . . 109.7(3) ?
    C22A C21A N2A . . 128.4(3) ?
    C23A C22A C21A . . 118.3(3) ?
    C23A C22A H22A . . 120.8 ?
    C21A C22A H22A . . 120.8 ?
    C22A C23A C24A . . 120.0(4) ?
    C22A C23A H23A . . 120.0 ?
    C24A C23A H23A . . 120.0 ?
    C23A C24A C25A . . 121.8(3) ?
    C23A C24A S1A . . 118.9(3) ?
    C25A C24A S1A . . 119.4(3) ?
    C20A C25A C24A . . 117.7(3) ?
    C20A C25A H25A . . 121.1 ?
    C24A C25A H25A . . 121.1 ?
    O7A C26A N3A . . 128.9(4) ?
    O7A C26A N4A . . 124.4(4) ?
    N3A C26A N4A . . 106.7(3) ?
    N4A C27A C28A . . 102.2(3) ?
    N4A C27A H27A . . 111.3 ?
    C28A C27A H27A . . 111.3 ?
    N4A C27A H27B . . 111.3 ?
    C28A C27A H27B . . 111.3 ?
    H27A C27A H27B . . 109.2 ?
    N3A C28A C29A . . 113.2(3) ?
    N3A C28A C27A . . 100.5(3) ?
    C29A C28A C27A . . 113.7(3) ?
    N3A C28A H28A . . 109.7 ?
    C29A C28A H28A . . 109.7 ?
    C27A C28A H28A . . 109.7 ?
    C34A C29A C30A . . 118.2(4) ?
    C34A C29A C28A . . 122.9(4) ?
    C30A C29A C28A . . 118.9(4) ?
    C29A C30A C31A . . 121.7(5) ?
    C29A C30A H30A . . 119.1 ?
    C31A C30A H30A . . 119.1 ?
    C32A C31A C30A . . 119.6(5) ?
    C32A C31A H31A . . 120.2 ?
    C30A C31A H31A . . 120.2 ?
    C33A C32A C31A . . 119.4(5) ?
    C33A C32A H32A . . 120.3 ?
    C31A C32A H32A . . 120.3 ?
    C32A C33A C34A . . 121.1(5) ?
    C32A C33A H33A . . 119.5 ?
    C34A C33A H33A . . 119.5 ?
    C29A C34A C33A . . 120.0(5) ?
    C29A C34A H34A . . 120.0 ?
    C33A C34A H34A . . 120.0 ?
    O6B S1B O5B . . 120.15(16) ?
    O6B S1B N4B . . 103.69(15) ?
    O5B S1B N4B . . 107.15(15) ?
    O6B S1B C24B . . 109.59(16) ?
    O5B S1B C24B . . 108.67(17) ?
    N4B S1B C24B . . 106.74(16) ?
    C11B N1B H1D . . 120.0 ?
    C11B N1B H1E . . 120.0 ?
    H1D N1B H1E . . 120.0 ?
    C17B N2B C21B . . 123.5(3) ?
    C17B N2B C18B . . 124.8(3) ?
    C21B N2B C18B . . 109.5(3) ?
    C26B N3B C28B . . 114.9(3) ?
    C26B N3B H3B . . 122.6 ?
    C28B N3B H3B . . 122.6 ?
    C26B N4B C27B . . 110.8(3) ?
    C26B N4B S1B . . 122.0(2) ?
    C27B N4B S1B . . 120.6(2) ?
    C12B C11B N1B . . 121.7(4) ?
    C12B C11B C16B . . 119.0(4) ?
    N1B C11B C16B . . 119.3(4) ?
    C11B C12B C13B . . 121.0(4) ?
    C11B C12B H12B . . 119.5 ?
    C13B C12B H12B . . 119.5 ?
    C14B C13B C12B . . 120.3(4) ?
    C14B C13B H13B . . 119.8 ?
    C12B C13B H13B . . 119.8 ?
    C15B C14B C13B . . 118.1(4) ?
    C15B C14B C17B . . 123.2(4) ?
    C13B C14B C17B . . 118.4(4) ?
    C16B C15B C14B . . 121.4(4) ?
    C16B C15B H15B . . 119.3 ?
    C14B C15B H15B . . 119.3 ?
    C15B C16B C11B . . 120.1(4) ?
    C15B C16B H16B . . 119.9 ?
    C11B C16B H16B . . 119.9 ?
    O8B C17B N2B . . 120.3(4) ?
    O8B C17B C14B . . 120.6(4) ?
    N2B C17B C14B . . 119.1(3) ?
    N2B C18B C19B . . 105.3(3) yes
    N2B C18B H18C . . 110.7 ?
    C19B C18B H18C . . 110.7 ?
    N2B C18B H18D . . 110.7 ?
    C19B C18B H18D . . 110.7 ?
    H18C C18B H18D . . 108.8 ?
    C20B C19B C18B . . 103.9(3) ?
    C20B C19B H19C . . 111.0 ?
    C18B C19B H19C . . 111.0 ?
    C20B C19B H19D . . 111.0 ?
    C18B C19B H19D . . 111.0 ?
    H19C C19B H19D . . 109.0 ?
    C25B C20B C21B . . 119.9(3) ?
    C25B C20B C19B . . 130.4(4) ?
    C21B C20B C19B . . 109.7(3) ?
    C22B C21B C20B . . 121.3(3) ?
    C22B C21B N2B . . 128.0(3) ?
    C20B C21B N2B . . 110.6(3) ?
    C23B C22B C21B . . 117.9(3) ?
    C23B C22B H22B . . 121.0 ?
    C21B C22B H22B . . 121.0 ?
    C24B C23B C22B . . 120.7(3) ?
    C24B C23B H23B . . 119.7 ?
    C22B C23B H23B . . 119.7 ?
    C23B C24B C25B . . 121.0(3) ?
    C23B C24B S1B . . 119.4(3) ?
    C25B C24B S1B . . 119.6(3) ?
    C20B C25B C24B . . 119.2(3) ?
    C20B C25B H25B . . 120.4 ?
    C24B C25B H25B . . 120.4 ?
    O7B C26B N3B . . 127.7(4) ?
    O7B C26B N4B . . 125.6(3) ?
    N3B C26B N4B . . 106.7(3) ?
    N4B C27B C28B . . 102.2(3) ?
    N4B C27B H27C . . 111.3 ?
    C28B C27B H27C . . 111.3 ?
    N4B C27B H27D . . 111.3 ?
    C28B C27B H27D . . 111.3 ?
    H27C C27B H27D . . 109.2 ?
    N3B C28B C29B . . 113.0(3) ?
    N3B C28B C27B . . 101.3(3) ?
    C29B C28B C27B . . 113.7(3) ?
    N3B C28B H28B . . 109.5 ?
    C29B C28B H28B . . 109.5 ?
    C27B C28B H28B . . 109.5 ?
    C34B C29B C30B . . 117.8(4) ?
    C34B C29B C28B . . 123.0(4) ?
    C30B C29B C28B . . 119.1(4) ?
    C31B C30B C29B . . 121.4(4) ?
    C31B C30B H30B . . 119.3 ?
    C29B C30B H30B . . 119.3 ?
    C32B C31B C30B . . 119.7(5) ?
    C32B C31B H31B . . 120.2 ?
    C30B C31B H31B . . 120.2 ?
    C33B C32B C31B . . 120.0(5) ?
    C33B C32B H32B . . 120.0 ?
    C31B C32B H32B . . 120.0 ?
    C32B C33B C34B . . 120.4(5) ?
    C32B C33B H33B . . 119.8 ?
    C34B C33B H33B . . 119.8 ?
    C29B C34B C33B . . 120.7(5) ?
    C29B C34B H34B . . 119.6 ?
    C33B C34B H34B . . 119.6 ?
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
    O6A S1A N4A C26A . . . . 165.3(3) ?
    O5A S1A N4A C26A . . . . -66.4(3) ?
    C24A S1A N4A C26A . . . . 49.8(3) ?
    O6A S1A N4A C27A . . . . 19.5(3) ?
    O5A S1A N4A C27A . . . . 147.8(3) ?
    C24A S1A N4A C27A . . . . -96.1(3) ?
    C16A C11A C12A C13A . . . . 2.7(6) ?
    N1A C11A C12A C13A . . . . -176.0(3) ?
    C11A C12A C13A C14A . . . . -2.0(6) ?
    C12A C13A C14A C15A . . . .  .4(6) ?
    C12A C13A C14A C17A . . . . 173.3(3) ?
    C13A C14A C15A C16A . . . .  .6(6) ?
    C17A C14A C15A C16A . . . . -171.9(4) ?
    C12A C11A C16A C15A . . . . -1.7(6) ?
    N1A C11A C16A C15A . . . . 177.0(4) ?
    C14A C15A C16A C11A . . . .  .0(6) ?
    C21A N2A C17A O8A . . . . -7.0(6) yes
    C18A N2A C17A O8A . . . . 156.6(4) ?
    C18A N2A C17A C14A . . . . -26.8(5) yes
    C21A N2A C17A C14A . . . . 169.7(3) yes
    C15A C14A C17A O8A . . . . 141.2(4) ?
    C13A C14A C17A O8A . . . . -31.4(5) yes
    C15A C14A C17A N2A . . . . -35.6(5) ?
    C13A C14A C17A N2A . . . . 151.9(3) ?
    C17A N2A C18A C19A . . . . -141.4(4) yes
    C21A N2A C18A C19A . . . . 24.3(4) yes
    N2A C18A C19A C20A . . . . -24.8(4) yes
    C18A C19A C20A C21A . . . . 18.2(4) yes
    C18A C19A C20A C25A . . . . -161.6(4) yes
    C25A C20A C21A C22A . . . .  -.1(6) ?
    C19A C20A C21A C22A . . . . -180.0(3) ?
    C25A C20A C21A N2A . . . . 176.3(3) ?
    C19A C20A C21A N2A . . . . -3.5(4) ?
    C17A N2A C21A C20A . . . . 152.7(3) ?
    C18A N2A C21A C20A . . . . -13.5(4) yes
    C17A N2A C21A C22A . . . . -31.1(6) ?
    C18A N2A C21A C22A . . . . 162.7(4) yes
    C20A C21A C22A C23A . . . .  .2(6) ?
    N2A C21A C22A C23A . . . . -175.6(3) ?
    C21A C22A C23A C24A . . . .  -.1(6) ?
    C22A C23A C24A C25A . . . .  .1(6) ?
    C22A C23A C24A S1A . . . . 179.7(3) ?
    O6A S1A C24A C23A . . . . -31.9(4) ?
    O5A S1A C24A C23A . . . . -164.1(3) ?
    N4A S1A C24A C23A . . . . 80.2(3) ?
    O6A S1A C24A C25A . . . . 147.8(3) ?
    O5A S1A C24A C25A . . . . 15.6(3) ?
    N4A S1A C24A C25A . . . . -100.2(3) ?
    C21A C20A C25A C24A . . . .  .0(5) ?
    C19A C20A C25A C24A . . . . 179.8(4) ?
    C23A C24A C25A C20A . . . .  .0(5) ?
    S1A C24A C25A C20A . . . . -179.6(3) ?
    C28A N3A C26A O7A . . . . 178.3(4) ?
    C28A N3A C26A N4A . . . . -4.0(5) ?
    C27A N4A C26A O7A . . . . 166.0(4) ?
    S1A N4A C26A O7A . . . . 16.9(5) ?
    C27A N4A C26A N3A . . . . -11.9(4) ?
    S1A N4A C26A N3A . . . . -161.0(3) ?
    C26A N4A C27A C28A . . . . 21.3(4) ?
    S1A N4A C27A C28A . . . . 170.5(2) ?
    C26A N3A C28A C29A . . . . -105.0(4) ?
    C26A N3A C28A C27A . . . . 16.7(5) ?
    N4A C27A C28A N3A . . . . -21.4(4) ?
    N4A C27A C28A C29A . . . . 99.9(4) ?
    N3A C28A C29A C34A . . . . 19.1(5) ?
    C27A C28A C29A C34A . . . . -94.8(4) ?
    N3A C28A C29A C30A . . . . -162.0(3) ?
    C27A C28A C29A C30A . . . . 84.1(4) ?
    C34A C29A C30A C31A . . . . 1.7(6) ?
    C28A C29A C30A C31A . . . . -177.3(4) ?
    C29A C30A C31A C32A . . . .  -.4(7) ?
    C30A C31A C32A C33A . . . . -1.1(8) ?
    C31A C32A C33A C34A . . . . 1.3(8) ?
    C30A C29A C34A C33A . . . . -1.4(6) ?
    C28A C29A C34A C33A . . . . 177.5(4) ?
    C32A C33A C34A C29A . . . .  .0(7) ?
    O6B S1B N4B C26B . . . . 167.1(3) ?
    O5B S1B N4B C26B . . . . -64.8(3) ?
    C24B S1B N4B C26B . . . . 51.4(3) ?
    O6B S1B N4B C27B . . . . 18.2(3) ?
    O5B S1B N4B C27B . . . . 146.2(3) ?
    C24B S1B N4B C27B . . . . -97.5(3) ?
    N1B C11B C12B C13B . . . . 178.7(4) ?
    C16B C11B C12B C13B . . . .  .2(7) ?
    C11B C12B C13B C14B . . . . -2.4(6) ?
    C12B C13B C14B C15B . . . . 3.1(6) ?
    C12B C13B C14B C17B . . . . 176.7(4) ?
    C13B C14B C15B C16B . . . . -1.8(6) ?
    C17B C14B C15B C16B . . . . -175.1(4) ?
    C14B C15B C16B C11B . . . .  -.3(7) ?
    C12B C11B C16B C15B . . . . 1.1(7) ?
    N1B C11B C16B C15B . . . . -177.4(4) ?
    C21B N2B C17B O8B . . . . -4.1(6) yes
    C18B N2B C17B O8B . . . . 157.0(4) ?
    C18B N2B C17B C14B . . . . -22.9(6) yes
    C21B N2B C17B C14B . . . . 176.1(3) yes
    C15B C14B C17B O8B . . . . 143.3(4) ?
    C13B C14B C17B O8B . . . . -30.0(6) yes
    C15B C14B C17B N2B . . . . -36.9(6) ?
    C13B C14B C17B N2B . . . . 149.8(4) ?
    C17B N2B C18B C19B . . . . -153.4(3) yes
    C21B N2B C18B C19B . . . . 9.8(4) yes
    N2B C18B C19B C20B . . . . -9.3(4) yes
    C18B C19B C20B C21B . . . . 5.9(4) yes
    C18B C19B C20B C25B . . . . -173.7(4) yes
    C25B C20B C21B C22B . . . . 2.2(5) ?
    C19B C20B C21B C22B . . . . -177.5(3) ?
    C25B C20B C21B N2B . . . . 179.7(3) ?
    C19B C20B C21B N2B . . . .  .1(4) ?
    C17B N2B C21B C22B . . . . -25.6(5) ?
    C17B N2B C21B C20B . . . . 157.1(3) ?
    C18B N2B C21B C20B . . . . -6.4(4) yes
    C18B N2B C21B C22B . . . . 170.9(4) yes
    C20B C21B C22B C23B . . . . -1.2(5) ?
    N2B C21B C22B C23B . . . . -178.2(3) ?
    C21B C22B C23B C24B . . . .  -.2(5) ?
    C22B C23B C24B C25B . . . .  .7(5) ?
    C22B C23B C24B S1B . . . . 179.7(3) ?
    O6B S1B C24B C23B . . . . -30.6(3) ?
    O5B S1B C24B C23B . . . . -163.7(3) ?
    N4B S1B C24B C23B . . . . 81.0(3) ?
    O6B S1B C24B C25B . . . . 148.4(3) ?
    O5B S1B C24B C25B . . . . 15.3(3) ?
    N4B S1B C24B C25B . . . . -99.9(3) ?
    C21B C20B C25B C24B . . . . -1.7(5) ?
    C19B C20B C25B C24B . . . . 177.9(4) ?
    C23B C24B C25B C20B . . . .  .3(5) ?
    S1B C24B C25B C20B . . . . -178.7(3) ?
    C28B N3B C26B O7B . . . . 177.2(4) ?
    C28B N3B C26B N4B . . . . -2.2(5) ?
    C27B N4B C26B O7B . . . . 168.9(4) ?
    S1B N4B C26B O7B . . . . 17.3(5) ?
    C27B N4B C26B N3B . . . . -11.7(4) ?
    S1B N4B C26B N3B . . . . -163.3(3) ?
    C26B N4B C27B C28B . . . . 19.5(4) ?
    S1B N4B C27B C28B . . . . 171.5(2) ?
    C26B N3B C28B C29B . . . . -108.2(4) ?
    C26B N3B C28B C27B . . . . 13.8(4) ?
    N4B C27B C28B N3B . . . . -18.8(4) ?
    N4B C27B C28B C29B . . . . 102.7(4) ?
    N3B C28B C29B C34B . . . . 20.4(5) ?
    C27B C28B C29B C34B . . . . -94.3(4) ?
    N3B C28B C29B C30B . . . . -160.6(3) ?
    C27B C28B C29B C30B . . . . 84.6(4) ?
    C34B C29B C30B C31B . . . . 1.3(6) ?
    C28B C29B C30B C31B . . . . -177.7(4) ?
    C29B C30B C31B C32B . . . .  -.5(7) ?
    C30B C31B C32B C33B . . . .  -.6(7) ?
    C31B C32B C33B C34B . . . .  .9(8) ?
    C30B C29B C34B C33B . . . . -1.0(6) ?
    C28B C29B C34B C33B . . . . 178.0(4) ?
    C32B C33B C34B C29B . . . .  -.1(7) ?
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
    N1A H1A O7A 2_654  .89 1.90 2.768(4) 166 yes
    N1A H1B Cl1 2_665  .89 2.22 3.110(4) 174 yes
    N1A H1C O7B 2_655  .89 2.36 3.086(4) 139 yes
    N1A H1C N1B .  .89 2.51 3.008(4) 116 yes
    N1B H1D O7B 2_655  .86 2.23 2.980(4) 145 yes
    N1B H1E Cl1 2_665  .86 2.66 3.502(4) 166 yes
    N3A H3A Cl1 1_554  .86 2.32 3.106(3) 153 yes
    N3B H3B Cl1 .  .86 2.33 3.103(3) 150 yes
    C18A H18A O8A 1_565  .97 2.55 3.018(4) 109 yes
    C19A H19B O8A 1_565  .97 2.85 3.336(5) 112 yes
    C27A H27A O5A 1_545  .97 2.48 2.935(4) 109 yes
    C28A H28A O5A 1_545  .98 2.64 3.158(5) 113 yes
    C18B H18C O8B 1_565  .97 2.44 3.123(5) 127 yes
    C19B H19D O8B 1_565  .97 2.78 3.351(5) 118 yes
    C27B H27C O5B 1_545  .97 2.46 2.919(4) 109 yes
    C28B H28B O5B 1_545  .98 2.57 3.095(5) 113 yes
