##############################################################################
###                                                                        ###
###           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 2.1.    #
#                                                                            #
# 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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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2001-07-16
_journal_date_accepted     2001-10-30
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2002
_journal_volume     58
_journal_issue      1
_journal_page_first     m43
_journal_page_last     m44
_journal_paper_category     FM
_publ_contact_author_name     'Prof.Fun Hoong Kun'
_publ_contact_author_address
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      MALAYSIA
;
_publ_contact_author_email     'hkfun@usm.my'
_publ_contact_author_fax     '6 04 6579150'
_publ_contact_author_phone     '6 04 6577888  Ext. 3690'
_publ_section_title
;
N-formyl-N'-8-quinolinylthioureaferrocene
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Yang, Jia-Xiang'
;     Permanent Address:
      Department of Chemistry
      University of Science and Technology of China
      Hefei 230026
      People's Republic of China
;
;     Department of Chemistry
      Anhui University
      Hefei 230039
      People's Republic of China
;
    'Tian, Yu-Peng' ?
;     Department of Chemistry
      Anhui University
      Hefei 230039
      People's Republic of China
;
    'Liu, Qing-Liang' ?
;     Department of Chemistry
      University of Science and Technology of China
      Hefei 230026
      People's Republic of China
;
    'Xie, Yong-Shu' ?
;     Department of Chemistry
      University of Science and Technology of China
      Hefei 230026
      People's Republic of China
;
    'Fun, Hoong-Kun' ?
;     X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Chantrapromma, Suchada' ?
;     Department of Chemistry
      Faculty of Science
      Prince of Songkla University
      Hat-Yai, Songkhla 90112
      Thailand
;
    'Razak, Ibrahim Abdul' ?
;     X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'C21 H17 Fe N3 O S'
_chemical_formula_weight     415.29
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     P21/n
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     12.95190(10)
_cell_length_b     18.14060(10)
_cell_length_c     15.6117(2)
_cell_angle_alpha     90.00
_cell_angle_beta     95.2300(10)
_cell_angle_gamma     90.00
_cell_volume     3652.78(6)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     6038
_cell_measurement_theta_min     1.73
_cell_measurement_theta_max     28.36
_cell_measurement_temperature     293(2)
_exptl_crystal_description     slab
_exptl_crystal_colour     'dark brown'
_exptl_crystal_size_max      .36
_exptl_crystal_size_mid      .34
_exptl_crystal_size_min      .28
_exptl_crystal_density_diffrn     1.510
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1712
_exptl_absorpt_coefficient_mu      .956
_exptl_absorpt_correction_type     empirical
_exptl_absorpt_process_details     'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min      .7247
_exptl_absorpt_correction_T_max      .7756
_exptl_special_details
;
The data collection covered over a hemisphere of reciprocal space by a
combination of three sets of exposures; each set had a different φ angle
(0,88 and 180°) for the crystal and each exposure of 30s covered
0.3° in ω. The crystal-to-detector distance was 4.023 cm and the detector
swing angle was -35°. Coverage of the unit set is 98.4% complete.
Crystal decay was monitored by SAINT (Siemens, 1996) and was found to be
negligible.
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     8.33
_diffrn_reflns_number     25618
_diffrn_reflns_av_R_equivalents      .0831
_diffrn_reflns_av_sigmaI/netI      .0962
_diffrn_reflns_theta_min     1.73
_diffrn_reflns_theta_max     28.29
_diffrn_reflns_theta_full     28.29
_diffrn_measured_fraction_theta_max      .984
_diffrn_measured_fraction_theta_full      .984
_diffrn_reflns_limit_h_min     -15
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     24
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     <0.1
_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     8936
_reflns_number_gt     5352
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0866
_refine_ls_R_factor_gt      .0460
_refine_ls_wR_factor_gt      .0955
_refine_ls_wR_factor_ref      .1049
_refine_ls_goodness_of_fit_ref      .965
_refine_ls_restrained_S_all      .965
_refine_ls_number_reflns     8936
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     noref
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'calc w=1/[σ²(Fo²)+(0.0150P)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      .001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .456
_refine_diff_density_min      -.710
_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'  .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'
    'Fe' 'Fe'  .3463  .8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1996)'
_computing_cell_refinement     'SAINT (Siemens, 1996)'
_computing_data_reduction     SAINT
_computing_structure_solution     'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement     SHELXTL
_computing_molecular_graphics     SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli,1995) and PLATON (Spek, 1990)
;
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
    Fe1A  .07154(3)  .13145(2)  .73841(2)  .03455(11) Uani d . 1 . . Fe
    S1A  -.21583(7)  .25926(4) 1.01218(5)  .0503(2) Uani d . 1 . . S
    O1A  -.14797(15)  .06482(9)  .84572(11)  .0367(4) Uani d . 1 . . O
    C1A  .1979(2)  .0648(2)  .7283(2)  .0611(9) Uani d . 1 . . C
    H1AA  .2097  .0330  .6794  .073 Uiso calc R 1 . . H
    C2A  .1463(2)  .0447(2)  .7998(2)  .0578(9) Uani d . 1 . . C
    H2AA  .1158  -.0038  .8092  .069 Uiso calc R 1 . . H
    C3A  .1454(2)  .1053(2)  .8559(2)  .0553(9) Uani d . 1 . . C
    H3AA  .1153  .1065  .9112  .066 Uiso calc R 1 . . H
    C4A  .1972(2)  .1640(2)  .8179(2)  .0603(9) Uani d . 1 . . C
    H4AA  .2086  .2134  .8424  .072 Uiso calc R 1 . . H
    C5A  .2292(2)  .1393(2)  .7390(2)  .0642(10) Uani d . 1 . . C
    H5AA  .2670  .1683  .6990  .077 Uiso calc R 1 . . H
    C6A  -.0328(2)  .21580(16)  .72682(18)  .0414(7) Uani d . 1 . . C
    H6AA  -.0282  .2616  .7602  .050 Uiso calc R 1 . . H
    C7A  .0078(2)  .20468(18)  .64825(19)  .0512(8) Uani d . 1 . . C
    H7AA  .0463  .2412  .6176  .061 Uiso calc R 1 . . H
    C8A  -.0128(2)  .13100(19)  .62120(17)  .0487(8) Uani d . 1 . . C
    H8AA  .0077  .1081  .5684  .058 Uiso calc R 1 . . H
    C9A  -.0686(2)  .09621(16)  .68482(16)  .0366(7) Uani d . 1 . . C
    H9AA  -.0938  .0453  .6834  .044 Uiso calc R 1 . . H
    C10A  -.08150(19)  .14936(14)  .75106(15)  .0288(6) Uani d . 1 . . C
    C11A  -.13174(18)  .12963(14)  .82826(15)  .0268(5) Uani d . 1 . . C
    N1A  -.15927(16)  .18599(11)  .87969(12)  .0301(5) Uani d . 1 . . N
    H1AB  -.1455  .2297  .8626  .036 Uiso calc R 1 . . H
    N2A  -.24065(17)  .11482(11)  .97640(13)  .0343(5) Uani d . 1 . . N
    H2AB  -.2259  .0805  .9415  .041 Uiso calc R 1 . . H
    N3A  -.31497(18)  -.02042(12)  .96117(14)  .0382(6) Uani d . 1 . . N
    C12A  -.2066(2)  .18200(14)  .95613(16)  .0301(6) Uani d . 1 . . C
    C13A  -.2960(2)  .09047(14) 1.04434(16)  .0312(6) Uani d . 1 . . C
    C14A  -.3133(2)  .12853(16) 1.11695(17)  .0419(7) Uani d . 1 . . C
    H14A  -.2862  .1757 1.1252  .050 Uiso calc R 1 . . H
    C15A  -.3716(2)  .09740(18) 1.17953(18)  .0490(8) Uani d . 1 . . C
    H15A  -.3823  .1242 1.2287  .059 Uiso calc R 1 . . H
    C16A  -.4126(2)  .02860(18) 1.16891(18)  .0474(8) Uani d . 1 . . C
    H16A  -.4518  .0090 1.2104  .057 Uiso calc R 1 . . H
    C17A  -.3959(2)  -.01300(16) 1.09556(16)  .0356(6) Uani d . 1 . . C
    C18A  -.4355(2)  -.08471(17) 1.08074(18)  .0450(8) Uani d . 1 . . C
    H18A  -.4760  -.1065 1.1200  .054 Uiso calc R 1 . . H
    C19A  -.4143(2)  -.12149(16) 1.00960(19)  .0481(8) Uani d . 1 . . C
    H19A  -.4397  -.1689  .9993  .058 Uiso calc R 1 . . H
    C20A  -.3535(2)  -.08746(16)  .95128(18)  .0462(8) Uani d . 1 . . C
    H20A  -.3395  -.1138  .9026  .055 Uiso calc R 1 . . H
    C21A  -.33637(19)  .01694(14) 1.03281(15)  .0298(6) Uani d . 1 . . C
    Fe1B  .02835(3)  .16034(2)  .27483(3)  .03815(12) Uani d . 1 . . Fe
    S1B  .37739(6)  -.08294(4)  .28157(6)  .0504(2) Uani d . 1 . . S
    O1B  .31735(15)  .16302(9)  .30050(12)  .0426(5) Uani d . 1 . . O
    C1B  -.0280(3)  .0926(2)  .3643(2)  .0657(10) Uani d . 1 . . C
    H1BA  -.0313  .0386  .3618  .079 Uiso calc R 1 . . H
    C2B  .0561(3)  .1352(2)  .40215(19)  .0612(10) Uani d . 1 . . C
    H2BA  .1212  .1159  .4305  .073 Uiso calc R 1 . . H
    C3B  .0298(3)  .2100(2)  .3919(2)  .0667(10) Uani d . 1 . . C
    H3BA  .0729  .2521  .4119  .080 Uiso calc R 1 . . H
    C4B  -.0704(3)  .2138(2)  .3488(2)  .0676(10) Uani d . 1 . . C
    H4BA  -.1084  .2592  .3329  .081 Uiso calc R 1 . . H
    C5B  -.1062(3)  .1419(2)  .3307(2)  .0689(11) Uani d . 1 . . C
    H5BA  -.1733  .1284  .3008  .083 Uiso calc R 1 . . H
    C6B  .1306(2)  .21790(15)  .20936(18)  .0451(7) Uani d . 1 . . C
    H6BA  .1724  .2600  .2315  .054 Uiso calc R 1 . . H
    C7B  .0309(3)  .22163(17)  .16506(19)  .0553(9) Uani d . 1 . . C
    H7BA  -.0089  .2667  .1515  .066 Uiso calc R 1 . . H
    C8B  -.0017(2)  .14896(16)  .14341(17)  .0472(8) Uani d . 1 . . C
    H8BA  -.0685  .1352  .1132  .057 Uiso calc R 1 . . H
    C9B  .0767(2)  .09905(15)  .17597(16)  .0386(7) Uani d . 1 . . C
    H9BA  .0745  .0452  .1710  .046 Uiso calc R 1 . . H
    C10B  .1602(2)  .14187(14)  .21652(16)  .0320(6) Uani d . 1 . . C
    C11B  .2579(2)  .11820(13)  .26322(16)  .0298(6) Uani d . 1 . . C
    N1B  .28071(16)  .04413(11)  .26193(13)  .0322(5) Uani d . 1 . . N
    H1BB  .2348  .0168  .2343  .039 Uiso calc R 1 . . H
    N2B  .43615(16)  .04981(11)  .34568(13)  .0327(5) Uani d . 1 . . N
    H2BB  .4186  .0955  .3462  .039 Uiso calc R 1 . . H
    N3B  .53416(18)  .16409(13)  .41807(15)  .0426(6) Uani d . 1 . . N
    C12B  .3689(2)  .00699(13)  .29968(16)  .0310(6) Uani d . 1 . . C
    C13B  .5314(2)  .03408(14)  .39398(16)  .0324(6) Uani d . 1 . . C
    C14B  .5750(2)  -.03417(16)  .40962(18)  .0447(7) Uani d . 1 . . C
    H14B  .5420  -.0763  .3869  .054 Uiso calc R 1 . . H
    C15B  .6704(3)  -.03951(19)  .4606(2)  .0574(9) Uani d . 1 . . C
    H15B  .6994  -.0859  .4715  .069 Uiso calc R 1 . . H
    C16B  .7209(3)  .02014(19)  .49405(19)  .0564(9) Uani d . 1 . . C
    H16B  .7845  .0145  .5262  .068 Uiso calc R 1 . . H
    C17B  .6788(2)  .09048(17)  .48089(17)  .0414(7) Uani d . 1 . . C
    C18B  .7238(3)  .15560(19)  .51682(19)  .0537(9) Uani d . 1 . . C
    H18B  .7875  .1534  .5494  .064 Uiso calc R 1 . . H
    C19B  .6753(3)  .22077(19)  .50436(19)  .0563(9) Uani d . 1 . . C
    H19B  .7048  .2638  .5279  .068 Uiso calc R 1 . . H
    C20B  .5798(2)  .22241(17)  .45529(19)  .0522(8) Uani d . 1 . . C
    H20B  .5460  .2675  .4483  .063 Uiso calc R 1 . . H
    C21B  .5830(2)  .09777(15)  .43094(16)  .0340(6) Uani d . 1 . . C
_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
    Fe1A C9A . 2.031(3) ?
    Fe1A C10A . 2.036(3) ?
    Fe1A C6A . 2.038(3) ?
    Fe1A C2A . 2.041(3) ?
    Fe1A C4A . 2.042(3) ?
    Fe1A C8A . 2.044(3) ?
    Fe1A C3A . 2.045(3) ?
    Fe1A C5A . 2.046(3) ?
    Fe1A C1A . 2.053(3) ?
    Fe1A C7A . 2.053(3) ?
    S1A C12A . 1.662(3) yes
    O1A C11A . 1.229(3) yes
    C1A C2A . 1.400(4) ?
    C1A C5A . 1.417(5) ?
    C1A H1AA .  .9800 ?
    C2A C3A . 1.406(4) ?
    C2A H2AA .  .9800 ?
    C3A C4A . 1.416(5) ?
    C3A H3AA .  .9800 ?
    C4A C5A . 1.409(4) ?
    C4A H4AA .  .9800 ?
    C5A H5AA .  .9800 ?
    C6A C7A . 1.392(4) ?
    C6A C10A . 1.427(3) ?
    C6A H6AA .  .9800 ?
    C7A C8A . 1.420(4) ?
    C7A H7AA .  .9800 ?
    C8A C9A . 1.428(4) ?
    C8A H8AA .  .9800 ?
    C9A C10A . 1.435(3) ?
    C9A H9AA .  .9800 ?
    C10A C11A . 1.465(3) ?
    C11A N1A . 1.367(3) yes
    N1A C12A . 1.393(3) yes
    N1A H1AB .  .8600 ?
    N2A C12A . 1.343(3) yes
    N2A C13A . 1.404(3) yes
    N2A H2AB .  .8600 ?
    N3A C20A . 1.318(3) yes
    N3A C21A . 1.358(3) yes
    C13A C14A . 1.363(3) ?
    C13A C21A . 1.438(4) ?
    C14A C15A . 1.407(4) ?
    C14A H14A .  .9300 ?
    C15A C16A . 1.360(4) ?
    C15A H15A .  .9300 ?
    C16A C17A . 1.405(4) ?
    C16A H16A .  .9300 ?
    C17A C18A . 1.410(4) ?
    C17A C21A . 1.409(3) ?
    C18A C19A . 1.345(4) ?
    C18A H18A .  .9300 ?
    C19A C20A . 1.400(4) ?
    C19A H19A .  .9300 ?
    C20A H20A .  .9300 ?
    Fe1B C6B . 2.034(3) ?
    Fe1B C10B . 2.035(3) ?
    Fe1B C3B . 2.036(3) ?
    Fe1B C2B . 2.039(3) ?
    Fe1B C4B . 2.045(3) ?
    Fe1B C7B . 2.046(3) ?
    Fe1B C9B . 2.046(3) ?
    Fe1B C5B . 2.046(3) ?
    Fe1B C1B . 2.045(3) ?
    Fe1B C8B . 2.063(3) ?
    S1B C12B . 1.661(3) yes
    O1B C11B . 1.229(3) yes
    C1B C5B . 1.416(5) ?
    C1B C2B . 1.421(5) ?
    C1B H1BA .  .9800 ?
    C2B C3B . 1.404(5) ?
    C2B H2BA .  .9800 ?
    C3B C4B . 1.407(5) ?
    C3B H3BA .  .9800 ?
    C4B C5B . 1.404(5) ?
    C4B H4BA .  .9800 ?
    C5B H5BA .  .9800 ?
    C6B C7B . 1.410(4) ?
    C6B C10B . 1.433(4) ?
    C6B H6BA .  .9800 ?
    C7B C8B . 1.416(4) ?
    C7B H7BA .  .9800 ?
    C8B C9B . 1.420(4) ?
    C8B H8BA .  .9800 ?
    C9B C10B . 1.431(4) ?
    C9B H9BA .  .9800 ?
    C10B C11B . 1.466(4) ?
    C11B N1B . 1.376(3) yes
    N1B C12B . 1.408(3) yes
    N1B H1BB .  .8600 ?
    N2B C12B . 1.328(3) yes
    N2B C13B . 1.415(3) yes
    N2B H2BB .  .8600 ?
    N3B C20B . 1.320(3) yes
    N3B C21B . 1.365(3) yes
    C13B C14B . 1.373(4) ?
    C13B C21B . 1.430(4) ?
    C14B C15B . 1.411(4) ?
    C14B H14B .  .9300 ?
    C15B C16B . 1.345(4) ?
    C15B H15B .  .9300 ?
    C16B C17B . 1.396(4) ?
    C16B H16B .  .9300 ?
    C17B C21B . 1.411(4) ?
    C17B C18B . 1.411(4) ?
    C18B C19B . 1.345(4) ?
    C18B H18B .  .9300 ?
    C19B C20B . 1.395(4) ?
    C19B H19B .  .9300 ?
    C20B H20B .  .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
    C9A Fe1A C10A . . 41.31(10) ?
    C9A Fe1A C6A . . 68.87(12) ?
    C10A Fe1A C6A . . 41.02(10) ?
    C9A Fe1A C2A . . 108.56(13) ?
    C10A Fe1A C2A . . 120.12(12) ?
    C6A Fe1A C2A . . 154.55(13) ?
    C9A Fe1A C4A . . 166.92(12) ?
    C10A Fe1A C4A . . 128.61(12) ?
    C6A Fe1A C4A . . 108.79(13) ?
    C2A Fe1A C4A . . 67.66(14) ?
    C9A Fe1A C8A . . 41.02(11) ?
    C10A Fe1A C8A . . 69.02(11) ?
    C6A Fe1A C8A . . 68.14(12) ?
    C2A Fe1A C8A . . 127.53(14) ?
    C4A Fe1A C8A . . 151.25(14) ?
    C9A Fe1A C3A . . 128.59(12) ?
    C10A Fe1A C3A . . 109.29(12) ?
    C6A Fe1A C3A . . 120.41(13) ?
    C2A Fe1A C3A . . 40.25(12) ?
    C4A Fe1A C3A . . 40.55(13) ?
    C8A Fe1A C3A . . 165.91(14) ?
    C9A Fe1A C5A . . 151.35(13) ?
    C10A Fe1A C5A . . 165.59(13) ?
    C6A Fe1A C5A . . 126.95(14) ?
    C2A Fe1A C5A . . 67.75(15) ?
    C4A Fe1A C5A . . 40.32(12) ?
    C8A Fe1A C5A . . 117.11(13) ?
    C3A Fe1A C5A . . 68.10(14) ?
    C9A Fe1A C1A . . 118.14(13) ?
    C10A Fe1A C1A . . 153.07(13) ?
    C6A Fe1A C1A . . 164.20(13) ?
    C2A Fe1A C1A . . 40.01(13) ?
    C4A Fe1A C1A . . 67.68(14) ?
    C8A Fe1A C1A . . 107.08(13) ?
    C3A Fe1A C1A . . 67.71(13) ?
    C5A Fe1A C1A . . 40.46(13) ?
    C9A Fe1A C7A . . 68.45(12) ?
    C10A Fe1A C7A . . 68.22(11) ?
    C6A Fe1A C7A . . 39.78(11) ?
    C2A Fe1A C7A . . 164.78(14) ?
    C4A Fe1A C7A . . 118.57(14) ?
    C8A Fe1A C7A . . 40.54(12) ?
    C3A Fe1A C7A . . 152.98(14) ?
    C5A Fe1A C7A . . 107.26(14) ?
    C1A Fe1A C7A . . 127.04(14) ?
    C2A C1A C5A . . 107.9(3) ?
    C2A C1A Fe1A . . 69.54(18) ?
    C5A C1A Fe1A . . 69.52(19) ?
    C2A C1A H1AA . . 126.1 ?
    C5A C1A H1AA . . 126.1 ?
    Fe1A C1A H1AA . . 126.1 ?
    C1A C2A C3A . . 108.9(3) ?
    C1A C2A Fe1A . . 70.45(19) ?
    C3A C2A Fe1A . . 70.04(18) ?
    C1A C2A H2AA . . 125.6 ?
    C3A C2A H2AA . . 125.6 ?
    Fe1A C2A H2AA . . 125.6 ?
    C2A C3A C4A . . 107.3(3) ?
    C2A C3A Fe1A . . 69.71(17) ?
    C4A C3A Fe1A . . 69.59(17) ?
    C2A C3A H3AA . . 126.4 ?
    C4A C3A H3AA . . 126.4 ?
    Fe1A C3A H3AA . . 126.4 ?
    C5A C4A C3A . . 108.4(3) ?
    C5A C4A Fe1A . . 70.00(17) ?
    C3A C4A Fe1A . . 69.86(18) ?
    C5A C4A H4AA . . 125.8 ?
    C3A C4A H4AA . . 125.8 ?
    Fe1A C4A H4AA . . 125.8 ?
    C4A C5A C1A . . 107.6(3) ?
    C4A C5A Fe1A . . 69.68(18) ?
    C1A C5A Fe1A . . 70.02(18) ?
    C4A C5A H5AA . . 126.2 ?
    C1A C5A H5AA . . 126.2 ?
    Fe1A C5A H5AA . . 126.2 ?
    C7A C6A C10A . . 108.8(3) ?
    C7A C6A Fe1A . . 70.69(18) ?
    C10A C6A Fe1A . . 69.40(15) ?
    C7A C6A H6AA . . 125.6 ?
    C10A C6A H6AA . . 125.6 ?
    Fe1A C6A H6AA . . 125.6 ?
    C6A C7A C8A . . 108.8(3) ?
    C6A C7A Fe1A . . 69.53(16) ?
    C8A C7A Fe1A . . 69.36(17) ?
    C6A C7A H7AA . . 125.6 ?
    C8A C7A H7AA . . 125.6 ?
    Fe1A C7A H7AA . . 125.6 ?
    C7A C8A C9A . . 107.6(3) ?
    C7A C8A Fe1A . . 70.09(16) ?
    C9A C8A Fe1A . . 69.03(14) ?
    C7A C8A H8AA . . 126.2 ?
    C9A C8A H8AA . . 126.2 ?
    Fe1A C8A H8AA . . 126.2 ?
    C8A C9A C10A . . 107.7(3) ?
    C8A C9A Fe1A . . 69.95(16) ?
    C10A C9A Fe1A . . 69.51(14) ?
    C8A C9A H9AA . . 126.2 ?
    C10A C9A H9AA . . 126.2 ?
    Fe1A C9A H9AA . . 126.2 ?
    C6A C10A C9A . . 107.0(2) ?
    C6A C10A C11A . . 131.6(2) ?
    C9A C10A C11A . . 121.2(2) ?
    C6A C10A Fe1A . . 69.58(15) ?
    C9A C10A Fe1A . . 69.18(15) ?
    C11A C10A Fe1A . . 123.37(17) ?
    O1A C11A N1A . . 121.7(2) ?
    O1A C11A C10A . . 120.9(2) ?
    N1A C11A C10A . . 117.4(2) ?
    C11A N1A C12A . . 128.6(2) ?
    C11A N1A H1AB . . 115.7 ?
    C12A N1A H1AB . . 115.7 ?
    C12A N2A C13A . . 131.6(2) ?
    C12A N2A H2AB . . 114.2 ?
    C13A N2A H2AB . . 114.2 ?
    C20A N3A C21A . . 117.0(2) ?
    N2A C12A N1A . . 115.4(2) ?
    N2A C12A S1A . . 126.9(2) ?
    N1A C12A S1A . . 117.75(19) ?
    C14A C13A N2A . . 127.1(2) ?
    C14A C13A C21A . . 119.2(2) ?
    N2A C13A C21A . . 113.7(2) ?
    C13A C14A C15A . . 120.9(3) ?
    C13A C14A H14A . . 119.5 ?
    C15A C14A H14A . . 119.5 ?
    C16A C15A C14A . . 120.8(3) ?
    C16A C15A H15A . . 119.6 ?
    C14A C15A H15A . . 119.6 ?
    C15A C16A C17A . . 120.3(3) ?
    C15A C16A H16A . . 119.8 ?
    C17A C16A H16A . . 119.8 ?
    C16A C17A C18A . . 123.3(3) ?
    C16A C17A C21A . . 119.6(3) ?
    C18A C17A C21A . . 117.1(2) ?
    C19A C18A C17A . . 119.6(3) ?
    C19A C18A H18A . . 120.2 ?
    C17A C18A H18A . . 120.2 ?
    C18A C19A C20A . . 119.2(3) ?
    C18A C19A H19A . . 120.4 ?
    C20A C19A H19A . . 120.4 ?
    N3A C20A C19A . . 124.1(3) ?
    N3A C20A H20A . . 118.0 ?
    C19A C20A H20A . . 118.0 ?
    N3A C21A C17A . . 123.1(2) ?
    N3A C21A C13A . . 117.8(2) ?
    C17A C21A C13A . . 119.1(2) ?
    C6B Fe1B C10B . . 41.25(10) ?
    C6B Fe1B C3B . . 105.71(14) ?
    C10B Fe1B C3B . . 122.35(12) ?
    C6B Fe1B C2B . . 122.64(14) ?
    C10B Fe1B C2B . . 108.57(12) ?
    C3B Fe1B C2B . . 40.32(14) ?
    C6B Fe1B C4B . . 120.67(14) ?
    C10B Fe1B C4B . . 157.62(13) ?
    C3B Fe1B C4B . . 40.35(13) ?
    C2B Fe1B C4B . . 67.61(14) ?
    C6B Fe1B C7B . . 40.44(11) ?
    C10B Fe1B C7B . . 68.68(12) ?
    C3B Fe1B C7B . . 120.78(15) ?
    C2B Fe1B C7B . . 157.39(15) ?
    C4B Fe1B C7B . . 105.92(14) ?
    C6B Fe1B C9B . . 69.00(11) ?
    C10B Fe1B C9B . . 41.06(10) ?
    C3B Fe1B C9B . . 159.90(13) ?
    C2B Fe1B C9B . . 125.10(12) ?
    C4B Fe1B C9B . . 159.10(13) ?
    C7B Fe1B C9B . . 68.53(12) ?
    C6B Fe1B C5B . . 156.50(15) ?
    C10B Fe1B C5B . . 161.08(14) ?
    C3B Fe1B C5B . . 68.16(14) ?
    C2B Fe1B C5B . . 68.26(15) ?
    C4B Fe1B C5B . . 40.14(14) ?
    C7B Fe1B C5B . . 121.69(15) ?
    C9B Fe1B C5B . . 124.34(13) ?
    C6B Fe1B C1B . . 160.29(14) ?
    C10B Fe1B C1B . . 124.96(13) ?
    C3B Fe1B C1B . . 68.13(15) ?
    C2B Fe1B C1B . . 40.72(14) ?
    C4B Fe1B C1B . . 67.57(15) ?
    C7B Fe1B C1B . . 158.93(15) ?
    C9B Fe1B C1B . . 109.97(13) ?
    C5B Fe1B C1B . . 40.51(14) ?
    C6B Fe1B C8B . . 67.91(12) ?
    C10B Fe1B C8B . . 68.19(11) ?
    C3B Fe1B C8B . . 157.23(14) ?
    C2B Fe1B C8B . . 161.35(14) ?
    C4B Fe1B C8B . . 122.57(13) ?
    C7B Fe1B C8B . . 40.30(11) ?
    C9B Fe1B C8B . . 40.41(11) ?
    C5B Fe1B C8B . . 108.48(14) ?
    C1B Fe1B C8B . . 124.93(14) ?
    C5B C1B C2B . . 107.8(3) ?
    C5B C1B Fe1B . . 69.8(2) ?
    C2B C1B Fe1B . . 69.4(2) ?
    C5B C1B H1BA . . 126.1 ?
    C2B C1B H1BA . . 126.1 ?
    Fe1B C1B H1BA . . 126.1 ?
    C3B C2B C1B . . 108.0(3) ?
    C3B C2B Fe1B . . 69.72(19) ?
    C1B C2B Fe1B . . 69.87(19) ?
    C3B C2B H2BA . . 126.0 ?
    C1B C2B H2BA . . 126.0 ?
    Fe1B C2B H2BA . . 126.0 ?
    C2B C3B C4B . . 107.8(3) ?
    C2B C3B Fe1B . . 69.95(18) ?
    C4B C3B Fe1B . . 70.15(19) ?
    C2B C3B H3BA . . 126.1 ?
    C4B C3B H3BA . . 126.1 ?
    Fe1B C3B H3BA . . 126.1 ?
    C5B C4B C3B . . 108.9(3) ?
    C5B C4B Fe1B . . 69.97(18) ?
    C3B C4B Fe1B . . 69.49(18) ?
    C5B C4B H4BA . . 125.5 ?
    C3B C4B H4BA . . 125.5 ?
    Fe1B C4B H4BA . . 125.5 ?
    C4B C5B C1B . . 107.5(3) ?
    C4B C5B Fe1B . . 69.9(2) ?
    C1B C5B Fe1B . . 69.7(2) ?
    C4B C5B H5BA . . 126.2 ?
    C1B C5B H5BA . . 126.2 ?
    Fe1B C5B H5BA . . 126.2 ?
    C7B C6B C10B . . 108.1(3) ?
    C7B C6B Fe1B . . 70.23(19) ?
    C10B C6B Fe1B . . 69.42(16) ?
    C7B C6B H6BA . . 125.9 ?
    C10B C6B H6BA . . 125.9 ?
    Fe1B C6B H6BA . . 125.9 ?
    C6B C7B C8B . . 108.2(3) ?
    C6B C7B Fe1B . . 69.33(17) ?
    C8B C7B Fe1B . . 70.53(17) ?
    C6B C7B H7BA . . 125.9 ?
    C8B C7B H7BA . . 125.9 ?
    Fe1B C7B H7BA . . 125.9 ?
    C7B C8B C9B . . 108.7(3) ?
    C7B C8B Fe1B . . 69.17(16) ?
    C9B C8B Fe1B . . 69.14(15) ?
    C7B C8B H8BA . . 125.6 ?
    C9B C8B H8BA . . 125.6 ?
    Fe1B C8B H8BA . . 125.6 ?
    C8B C9B C10B . . 107.4(2) ?
    C8B C9B Fe1B . . 70.44(16) ?
    C10B C9B Fe1B . . 69.04(15) ?
    C8B C9B H9BA . . 126.3 ?
    C10B C9B H9BA . . 126.3 ?
    Fe1B C9B H9BA . . 126.3 ?
    C9B C10B C6B . . 107.6(2) ?
    C9B C10B C11B . . 130.1(2) ?
    C6B C10B C11B . . 122.2(2) ?
    C9B C10B Fe1B . . 69.90(16) ?
    C6B C10B Fe1B . . 69.33(16) ?
    C11B C10B Fe1B . . 123.20(18) ?
    O1B C11B N1B . . 121.8(2) ?
    O1B C11B C10B . . 121.1(2) ?
    N1B C11B C10B . . 117.1(2) ?
    C11B N1B C12B . . 128.9(2) ?
    C11B N1B H1BB . . 115.6 ?
    C12B N1B H1BB . . 115.6 ?
    C12B N2B C13B . . 131.9(2) ?
    C12B N2B H2BB . . 114.1 ?
    C13B N2B H2BB . . 114.1 ?
    C20B N3B C21B . . 117.3(2) ?
    N2B C12B N1B . . 114.4(2) ?
    N2B C12B S1B . . 128.0(2) ?
    N1B C12B S1B . . 117.56(19) ?
    C14B C13B N2B . . 126.9(3) ?
    C14B C13B C21B . . 119.2(2) ?
    N2B C13B C21B . . 113.9(2) ?
    C13B C14B C15B . . 119.1(3) ?
    C13B C14B H14B . . 120.4 ?
    C15B C14B H14B . . 120.4 ?
    C16B C15B C14B . . 122.3(3) ?
    C16B C15B H15B . . 118.9 ?
    C14B C15B H15B . . 118.9 ?
    C15B C16B C17B . . 120.6(3) ?
    C15B C16B H16B . . 119.7 ?
    C17B C16B H16B . . 119.7 ?
    C16B C17B C21B . . 118.7(3) ?
    C16B C17B C18B . . 124.4(3) ?
    C21B C17B C18B . . 116.9(3) ?
    C19B C18B C17B . . 120.5(3) ?
    C19B C18B H18B . . 119.7 ?
    C17B C18B H18B . . 119.7 ?
    C18B C19B C20B . . 118.5(3) ?
    C18B C19B H19B . . 120.7 ?
    C20B C19B H19B . . 120.7 ?
    N3B C20B C19B . . 124.3(3) ?
    N3B C20B H20B . . 117.9 ?
    C19B C20B H20B . . 117.9 ?
    N3B C21B C17B . . 122.4(3) ?
    N3B C21B C13B . . 117.4(2) ?
    C17B C21B C13B . . 120.2(2) ?
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
    C9A Fe1A C1A C2A . . . . -85.7(2) ?
    C10A Fe1A C1A C2A . . . . -51.6(3) ?
    C6A Fe1A C1A C2A . . . . 161.5(4) ?
    C4A Fe1A C1A C2A . . . . 81.4(2) ?
    C8A Fe1A C1A C2A . . . . -128.7(2) ?
    C3A Fe1A C1A C2A . . . . 37.4(2) ?
    C5A Fe1A C1A C2A . . . . 119.3(3) ?
    C7A Fe1A C1A C2A . . . . -168.9(2) ?
    C9A Fe1A C1A C5A . . . . 155.04(19) ?
    C10A Fe1A C1A C5A . . . . -170.9(2) ?
    C6A Fe1A C1A C5A . . . . 42.2(6) ?
    C2A Fe1A C1A C5A . . . . -119.3(3) ?
    C4A Fe1A C1A C5A . . . . -37.9(2) ?
    C8A Fe1A C1A C5A . . . . 112.0(2) ?
    C3A Fe1A C1A C5A . . . . -81.9(2) ?
    C7A Fe1A C1A C5A . . . . 71.8(2) ?
    C5A C1A C2A C3A . . . .  -.6(4) ?
    Fe1A C1A C2A C3A . . . . -59.7(2) ?
    C5A C1A C2A Fe1A . . . . 59.1(2) ?
    C9A Fe1A C2A C1A . . . . 111.9(2) ?
    C10A Fe1A C2A C1A . . . . 155.79(19) ?
    C6A Fe1A C2A C1A . . . . -168.4(3) ?
    C4A Fe1A C2A C1A . . . . -81.4(2) ?
    C8A Fe1A C2A C1A . . . . 70.2(3) ?
    C3A Fe1A C2A C1A . . . . -119.6(3) ?
    C5A Fe1A C2A C1A . . . . -37.7(2) ?
    C7A Fe1A C2A C1A . . . . 35.9(6) ?
    C9A Fe1A C2A C3A . . . . -128.44(19) ?
    C10A Fe1A C2A C3A . . . . -84.6(2) ?
    C6A Fe1A C2A C3A . . . . -48.8(4) ?
    C4A Fe1A C2A C3A . . . . 38.2(2) ?
    C8A Fe1A C2A C3A . . . . -170.22(19) ?
    C5A Fe1A C2A C3A . . . . 81.9(2) ?
    C1A Fe1A C2A C3A . . . . 119.6(3) ?
    C7A Fe1A C2A C3A . . . . 155.5(5) ?
    C1A C2A C3A C4A . . . .  .3(4) ?
    Fe1A C2A C3A C4A . . . . -59.7(2) ?
    C1A C2A C3A Fe1A . . . . 60.0(2) ?
    C9A Fe1A C3A C2A . . . . 71.8(2) ?
    C10A Fe1A C3A C2A . . . . 114.2(2) ?
    C6A Fe1A C3A C2A . . . . 158.00(19) ?
    C4A Fe1A C3A C2A . . . . -118.4(3) ?
    C8A Fe1A C3A C2A . . . . 33.6(6) ?
    C5A Fe1A C3A C2A . . . . -81.0(2) ?
    C1A Fe1A C3A C2A . . . . -37.2(2) ?
    C7A Fe1A C3A C2A . . . . -166.2(3) ?
    C9A Fe1A C3A C4A . . . . -169.79(19) ?
    C10A Fe1A C3A C4A . . . . -127.4(2) ?
    C6A Fe1A C3A C4A . . . . -83.6(2) ?
    C2A Fe1A C3A C4A . . . . 118.4(3) ?
    C8A Fe1A C3A C4A . . . . 152.0(5) ?
    C5A Fe1A C3A C4A . . . . 37.4(2) ?
    C1A Fe1A C3A C4A . . . . 81.2(2) ?
    C7A Fe1A C3A C4A . . . . -47.7(4) ?
    C2A C3A C4A C5A . . . .  .1(4) ?
    Fe1A C3A C4A C5A . . . . -59.6(2) ?
    C2A C3A C4A Fe1A . . . . 59.8(2) ?
    C9A Fe1A C4A C5A . . . . 157.1(5) ?
    C10A Fe1A C4A C5A . . . . -167.1(2) ?
    C6A Fe1A C4A C5A . . . . -125.5(2) ?
    C2A Fe1A C4A C5A . . . . 81.5(2) ?
    C8A Fe1A C4A C5A . . . . -46.9(4) ?
    C3A Fe1A C4A C5A . . . . 119.4(3) ?
    C1A Fe1A C4A C5A . . . . 38.1(2) ?
    C7A Fe1A C4A C5A . . . . -83.1(2) ?
    C9A Fe1A C4A C3A . . . . 37.7(7) ?
    C10A Fe1A C4A C3A . . . . 73.6(2) ?
    C6A Fe1A C4A C3A . . . . 115.1(2) ?
    C2A Fe1A C4A C3A . . . . -37.9(2) ?
    C8A Fe1A C4A C3A . . . . -166.2(3) ?
    C5A Fe1A C4A C3A . . . . -119.4(3) ?
    C1A Fe1A C4A C3A . . . . -81.3(2) ?
    C7A Fe1A C4A C3A . . . . 157.5(2) ?
    C3A C4A C5A C1A . . . .  -.5(4) ?
    Fe1A C4A C5A C1A . . . . -60.0(2) ?
    C3A C4A C5A Fe1A . . . . 59.5(2) ?
    C2A C1A C5A C4A . . . .  .7(4) ?
    Fe1A C1A C5A C4A . . . . 59.8(2) ?
    C2A C1A C5A Fe1A . . . . -59.2(2) ?
    C9A Fe1A C5A C4A . . . . -169.4(2) ?
    C10A Fe1A C5A C4A . . . . 44.7(6) ?
    C6A Fe1A C5A C4A . . . . 74.7(3) ?
    C2A Fe1A C5A C4A . . . . -81.2(2) ?
    C8A Fe1A C5A C4A . . . . 156.8(2) ?
    C3A Fe1A C5A C4A . . . . -37.6(2) ?
    C1A Fe1A C5A C4A . . . . -118.5(3) ?
    C7A Fe1A C5A C4A . . . . 114.1(2) ?
    C9A Fe1A C5A C1A . . . . -50.9(4) ?
    C10A Fe1A C5A C1A . . . . 163.2(4) ?
    C6A Fe1A C5A C1A . . . . -166.78(19) ?
    C2A Fe1A C5A C1A . . . . 37.3(2) ?
    C4A Fe1A C5A C1A . . . . 118.5(3) ?
    C8A Fe1A C5A C1A . . . . -84.7(2) ?
    C3A Fe1A C5A C1A . . . . 80.9(2) ?
    C7A Fe1A C5A C1A . . . . -127.4(2) ?
    C9A Fe1A C6A C7A . . . . -81.31(19) ?
    C10A Fe1A C6A C7A . . . . -119.8(2) ?
    C2A Fe1A C6A C7A . . . . -170.3(3) ?
    C4A Fe1A C6A C7A . . . . 112.4(2) ?
    C8A Fe1A C6A C7A . . . . -37.07(18) ?
    C3A Fe1A C6A C7A . . . . 155.43(19) ?
    C5A Fe1A C6A C7A . . . . 71.1(2) ?
    C1A Fe1A C6A C7A . . . . 38.1(5) ?
    C9A Fe1A C6A C10A . . . . 38.49(15) ?
    C2A Fe1A C6A C10A . . . . -50.5(4) ?
    C4A Fe1A C6A C10A . . . . -127.81(17) ?
    C8A Fe1A C6A C10A . . . . 82.72(17) ?
    C3A Fe1A C6A C10A . . . . -84.78(19) ?
    C5A Fe1A C6A C10A . . . . -169.06(17) ?
    C1A Fe1A C6A C10A . . . . 157.9(4) ?
    C7A Fe1A C6A C10A . . . . 119.8(2) ?
    C10A C6A C7A C8A . . . .  -.8(3) ?
    Fe1A C6A C7A C8A . . . . 58.3(2) ?
    C10A C6A C7A Fe1A . . . . -59.11(19) ?
    C9A Fe1A C7A C6A . . . . 82.44(18) ?
    C10A Fe1A C7A C6A . . . . 37.83(17) ?
    C2A Fe1A C7A C6A . . . . 164.0(5) ?
    C4A Fe1A C7A C6A . . . . -85.4(2) ?
    C8A Fe1A C7A C6A . . . . 120.6(3) ?
    C3A Fe1A C7A C6A . . . . -52.1(3) ?
    C5A Fe1A C7A C6A . . . . -127.64(19) ?
    C1A Fe1A C7A C6A . . . . -167.84(19) ?
    C9A Fe1A C7A C8A . . . . -38.15(17) ?
    C10A Fe1A C7A C8A . . . . -82.76(19) ?
    C6A Fe1A C7A C8A . . . . -120.6(3) ?
    C2A Fe1A C7A C8A . . . . 43.4(6) ?
    C4A Fe1A C7A C8A . . . . 154.04(19) ?
    C3A Fe1A C7A C8A . . . . -172.7(3) ?
    C5A Fe1A C7A C8A . . . . 111.8(2) ?
    C1A Fe1A C7A C8A . . . . 71.6(2) ?
    C6A C7A C8A C9A . . . .  .6(3) ?
    Fe1A C7A C8A C9A . . . . 59.06(19) ?
    C6A C7A C8A Fe1A . . . . -58.4(2) ?
    C9A Fe1A C8A C7A . . . . 118.9(3) ?
    C10A Fe1A C8A C7A . . . . 80.61(19) ?
    C6A Fe1A C8A C7A . . . . 36.40(17) ?
    C2A Fe1A C8A C7A . . . . -166.86(19) ?
    C4A Fe1A C8A C7A . . . . -53.0(4) ?
    C3A Fe1A C8A C7A . . . . 166.3(5) ?
    C5A Fe1A C8A C7A . . . . -85.1(2) ?
    C1A Fe1A C8A C7A . . . . -127.6(2) ?
    C10A Fe1A C8A C9A . . . . -38.28(17) ?
    C6A Fe1A C8A C9A . . . . -82.49(18) ?
    C2A Fe1A C8A C9A . . . . 74.2(2) ?
    C4A Fe1A C8A C9A . . . . -171.9(3) ?
    C3A Fe1A C8A C9A . . . . 47.5(6) ?
    C5A Fe1A C8A C9A . . . . 156.02(19) ?
    C1A Fe1A C8A C9A . . . . 113.5(2) ?
    C7A Fe1A C8A C9A . . . . -118.9(3) ?
    C7A C8A C9A C10A . . . .  -.2(3) ?
    Fe1A C8A C9A C10A . . . . 59.50(17) ?
    C7A C8A C9A Fe1A . . . . -59.7(2) ?
    C10A Fe1A C9A C8A . . . . 118.8(2) ?
    C6A Fe1A C9A C8A . . . . 80.57(19) ?
    C2A Fe1A C9A C8A . . . . -126.4(2) ?
    C4A Fe1A C9A C8A . . . . 162.7(6) ?
    C3A Fe1A C9A C8A . . . . -166.7(2) ?
    C5A Fe1A C9A C8A . . . . -49.0(4) ?
    C1A Fe1A C9A C8A . . . . -83.8(2) ?
    C7A Fe1A C9A C8A . . . . 37.72(18) ?
    C6A Fe1A C9A C10A . . . . -38.23(15) ?
    C2A Fe1A C9A C10A . . . . 114.82(17) ?
    C4A Fe1A C9A C10A . . . . 43.9(6) ?
    C8A Fe1A C9A C10A . . . . -118.8(2) ?
    C3A Fe1A C9A C10A . . . . 74.5(2) ?
    C5A Fe1A C9A C10A . . . . -167.8(3) ?
    C1A Fe1A C9A C10A . . . . 157.37(16) ?
    C7A Fe1A C9A C10A . . . . -81.07(17) ?
    C7A C6A C10A C9A . . . .  .6(3) ?
    Fe1A C6A C10A C9A . . . . -59.29(17) ?
    C7A C6A C10A C11A . . . . 176.9(3) ?
    Fe1A C6A C10A C11A . . . . 117.0(3) ?
    C7A C6A C10A Fe1A . . . . 59.9(2) ?
    C8A C9A C10A C6A . . . .  -.2(3) ?
    Fe1A C9A C10A C6A . . . . 59.54(18) ?
    C8A C9A C10A C11A . . . . -177.0(2) ?
    Fe1A C9A C10A C11A . . . . -117.2(2) ?
    C8A C9A C10A Fe1A . . . . -59.78(19) ?
    C9A Fe1A C10A C6A . . . . -118.4(2) ?
    C2A Fe1A C10A C6A . . . . 157.46(18) ?
    C4A Fe1A C10A C6A . . . . 73.2(2) ?
    C8A Fe1A C10A C6A . . . . -80.41(18) ?
    C3A Fe1A C10A C6A . . . . 114.50(18) ?
    C5A Fe1A C10A C6A . . . . 37.5(5) ?
    C1A Fe1A C10A C6A . . . . -166.9(3) ?
    C7A Fe1A C10A C6A . . . . -36.73(16) ?
    C6A Fe1A C10A C9A . . . . 118.4(2) ?
    C2A Fe1A C10A C9A . . . . -84.11(19) ?
    C4A Fe1A C10A C9A . . . . -168.42(18) ?
    C8A Fe1A C10A C9A . . . . 38.02(16) ?
    C3A Fe1A C10A C9A . . . . -127.07(17) ?
    C5A Fe1A C10A C9A . . . . 156.0(5) ?
    C1A Fe1A C10A C9A . . . . -48.5(3) ?
    C7A Fe1A C10A C9A . . . . 81.70(17) ?
    C9A Fe1A C10A C11A . . . . 114.4(3) ?
    C6A Fe1A C10A C11A . . . . -127.1(3) ?
    C2A Fe1A C10A C11A . . . . 30.3(3) ?
    C4A Fe1A C10A C11A . . . . -54.0(3) ?
    C8A Fe1A C10A C11A . . . . 152.5(2) ?
    C3A Fe1A C10A C11A . . . . -12.6(2) ?
    C5A Fe1A C10A C11A . . . . -89.6(5) ?
    C1A Fe1A C10A C11A . . . . 65.9(3) ?
    C7A Fe1A C10A C11A . . . . -163.9(2) ?
    C6A C10A C11A O1A . . . . -163.1(3) ?
    C9A C10A C11A O1A . . . . 12.7(4) ?
    Fe1A C10A C11A O1A . . . . -71.6(3) ?
    C6A C10A C11A N1A . . . . 16.7(4) ?
    C9A C10A C11A N1A . . . . -167.4(2) ?
    Fe1A C10A C11A N1A . . . . 108.2(2) ?
    O1A C11A N1A C12A . . . .  .4(4) ?
    C10A C11A N1A C12A . . . . -179.4(2) ?
    C13A N2A C12A N1A . . . . -176.2(2) ?
    C13A N2A C12A S1A . . . . 3.6(4) ?
    C11A N1A C12A N2A . . . . -8.7(4) ?
    C11A N1A C12A S1A . . . . 171.5(2) ?
    C12A N2A C13A C14A . . . . -12.9(5) ?
    C12A N2A C13A C21A . . . . 167.5(3) ?
    N2A C13A C14A C15A . . . . 179.2(3) ?
    C21A C13A C14A C15A . . . . -1.2(4) ?
    C13A C14A C15A C16A . . . .  -.3(5) ?
    C14A C15A C16A C17A . . . .  .9(5) ?
    C15A C16A C17A C18A . . . . 179.6(3) ?
    C15A C16A C17A C21A . . . .  .0(4) ?
    C16A C17A C18A C19A . . . . -178.7(3) ?
    C21A C17A C18A C19A . . . .  .9(4) ?
    C17A C18A C19A C20A . . . .  -.3(4) ?
    C21A N3A C20A C19A . . . .  .1(4) ?
    C18A C19A C20A N3A . . . .  -.2(5) ?
    C20A N3A C21A C17A . . . .  .6(4) ?
    C20A N3A C21A C13A . . . . -179.3(2) ?
    C16A C17A C21A N3A . . . . 178.5(2) ?
    C18A C17A C21A N3A . . . . -1.1(4) ?
    C16A C17A C21A C13A . . . . -1.5(4) ?
    C18A C17A C21A C13A . . . . 178.9(2) ?
    C14A C13A C21A N3A . . . . -177.9(2) ?
    N2A C13A C21A N3A . . . . 1.7(3) ?
    C14A C13A C21A C17A . . . . 2.1(4) ?
    N2A C13A C21A C17A . . . . -178.2(2) ?
    C6B Fe1B C1B C5B . . . . 156.7(3) ?
    C10B Fe1B C1B C5B . . . . -163.45(19) ?
    C3B Fe1B C1B C5B . . . . 81.5(2) ?
    C2B Fe1B C1B C5B . . . . 119.1(3) ?
    C4B Fe1B C1B C5B . . . . 37.8(2) ?
    C7B Fe1B C1B C5B . . . . -37.9(5) ?
    C9B Fe1B C1B C5B . . . . -119.9(2) ?
    C8B Fe1B C1B C5B . . . . -77.2(2) ?
    C6B Fe1B C1B C2B . . . . 37.7(5) ?
    C10B Fe1B C1B C2B . . . . 77.5(2) ?
    C3B Fe1B C1B C2B . . . . -37.5(2) ?
    C4B Fe1B C1B C2B . . . . -81.3(2) ?
    C7B Fe1B C1B C2B . . . . -157.0(3) ?
    C9B Fe1B C1B C2B . . . . 121.0(2) ?
    C5B Fe1B C1B C2B . . . . -119.1(3) ?
    C8B Fe1B C1B C2B . . . . 163.78(19) ?
    C5B C1B C2B C3B . . . .  .0(4) ?
    Fe1B C1B C2B C3B . . . . 59.5(2) ?
    C5B C1B C2B Fe1B . . . . -59.5(2) ?
    C6B Fe1B C2B C3B . . . . 75.1(2) ?
    C10B Fe1B C2B C3B . . . . 118.5(2) ?
    C4B Fe1B C2B C3B . . . . -38.0(2) ?
    C7B Fe1B C2B C3B . . . . 39.5(5) ?
    C9B Fe1B C2B C3B . . . . 161.1(2) ?
    C5B Fe1B C2B C3B . . . . -81.4(2) ?
    C1B Fe1B C2B C3B . . . . -119.1(3) ?
    C8B Fe1B C2B C3B . . . . -164.8(4) ?
    C6B Fe1B C2B C1B . . . . -165.8(2) ?
    C10B Fe1B C2B C1B . . . . -122.4(2) ?
    C3B Fe1B C2B C1B . . . . 119.1(3) ?
    C4B Fe1B C2B C1B . . . . 81.1(2) ?
    C7B Fe1B C2B C1B . . . . 158.6(3) ?
    C9B Fe1B C2B C1B . . . . -79.8(2) ?
    C5B Fe1B C2B C1B . . . . 37.7(2) ?
    C8B Fe1B C2B C1B . . . . -45.7(5) ?
    C1B C2B C3B C4B . . . .  .6(4) ?
    Fe1B C2B C3B C4B . . . . 60.2(2) ?
    C1B C2B C3B Fe1B . . . . -59.6(2) ?
    C6B Fe1B C3B C2B . . . . -122.3(2) ?
    C10B Fe1B C3B C2B . . . . -80.6(2) ?
    C4B Fe1B C3B C2B . . . . 118.5(3) ?
    C7B Fe1B C3B C2B . . . . -163.5(2) ?
    C9B Fe1B C3B C2B . . . . -50.6(5) ?
    C5B Fe1B C3B C2B . . . . 81.7(2) ?
    C1B Fe1B C3B C2B . . . . 37.9(2) ?
    C8B Fe1B C3B C2B . . . . 167.5(3) ?
    C6B Fe1B C3B C4B . . . . 119.2(2) ?
    C10B Fe1B C3B C4B . . . . 160.9(2) ?
    C2B Fe1B C3B C4B . . . . -118.5(3) ?
    C7B Fe1B C3B C4B . . . . 78.0(3) ?
    C9B Fe1B C3B C4B . . . . -169.2(3) ?
    C5B Fe1B C3B C4B . . . . -36.8(2) ?
    C1B Fe1B C3B C4B . . . . -80.6(3) ?
    C8B Fe1B C3B C4B . . . . 49.0(5) ?
    C2B C3B C4B C5B . . . . -1.1(4) ?
    Fe1B C3B C4B C5B . . . . 59.0(2) ?
    C2B C3B C4B Fe1B . . . . -60.1(2) ?
    C6B Fe1B C4B C5B . . . . 161.9(2) ?
    C10B Fe1B C4B C5B . . . . -166.9(3) ?
    C3B Fe1B C4B C5B . . . . -120.3(3) ?
    C2B Fe1B C4B C5B . . . . -82.4(2) ?
    C7B Fe1B C4B C5B . . . . 120.6(2) ?
    C9B Fe1B C4B C5B . . . . 49.3(5) ?
    C1B Fe1B C4B C5B . . . . -38.2(2) ?
    C8B Fe1B C4B C5B . . . . 80.0(3) ?
    C6B Fe1B C4B C3B . . . . -77.8(3) ?
    C10B Fe1B C4B C3B . . . . -46.6(5) ?
    C2B Fe1B C4B C3B . . . . 37.9(2) ?
    C7B Fe1B C4B C3B . . . . -119.1(2) ?
    C9B Fe1B C4B C3B . . . . 169.6(3) ?
    C5B Fe1B C4B C3B . . . . 120.3(3) ?
    C1B Fe1B C4B C3B . . . . 82.2(3) ?
    C8B Fe1B C4B C3B . . . . -159.7(2) ?
    C3B C4B C5B C1B . . . . 1.1(4) ?
    Fe1B C4B C5B C1B . . . . 59.8(2) ?
    C3B C4B C5B Fe1B . . . . -58.7(3) ?
    C2B C1B C5B C4B . . . .  -.7(4) ?
    Fe1B C1B C5B C4B . . . . -59.9(2) ?
    C2B C1B C5B Fe1B . . . . 59.2(2) ?
    C6B Fe1B C5B C4B . . . . -42.0(4) ?
    C10B Fe1B C5B C4B . . . . 164.5(3) ?
    C3B Fe1B C5B C4B . . . . 37.0(2) ?
    C2B Fe1B C5B C4B . . . . 80.6(2) ?
    C7B Fe1B C5B C4B . . . . -76.6(2) ?
    C9B Fe1B C5B C4B . . . . -160.89(19) ?
    C1B Fe1B C5B C4B . . . . 118.5(3) ?
    C8B Fe1B C5B C4B . . . . -119.0(2) ?
    C6B Fe1B C5B C1B . . . . -160.5(3) ?
    C10B Fe1B C5B C1B . . . . 46.1(5) ?
    C3B Fe1B C5B C1B . . . . -81.4(2) ?
    C2B Fe1B C5B C1B . . . . -37.9(2) ?
    C4B Fe1B C5B C1B . . . . -118.5(3) ?
    C7B Fe1B C5B C1B . . . . 164.9(2) ?
    C9B Fe1B C5B C1B . . . . 80.6(2) ?
    C8B Fe1B C5B C1B . . . . 122.6(2) ?
    C10B Fe1B C6B C7B . . . . 119.2(2) ?
    C3B Fe1B C6B C7B . . . . -119.3(2) ?
    C2B Fe1B C6B C7B . . . . -159.81(19) ?
    C4B Fe1B C6B C7B . . . . -78.2(2) ?
    C9B Fe1B C6B C7B . . . . 81.14(19) ?
    C5B Fe1B C6B C7B . . . . -48.1(4) ?
    C1B Fe1B C6B C7B . . . . 171.9(4) ?
    C8B Fe1B C6B C7B . . . . 37.56(18) ?
    C3B Fe1B C6B C10B . . . . 121.49(17) ?
    C2B Fe1B C6B C10B . . . . 81.0(2) ?
    C4B Fe1B C6B C10B . . . . 162.59(17) ?
    C7B Fe1B C6B C10B . . . . -119.2(2) ?
    C9B Fe1B C6B C10B . . . . -38.06(15) ?
    C5B Fe1B C6B C10B . . . . -167.3(3) ?
    C1B Fe1B C6B C10B . . . . 52.7(4) ?
    C8B Fe1B C6B C10B . . . . -81.65(17) ?
    C10B C6B C7B C8B . . . .  -.8(4) ?
    Fe1B C6B C7B C8B . . . . -60.1(2) ?
    C10B C6B C7B Fe1B . . . . 59.3(2) ?
    C10B Fe1B C7B C6B . . . . -38.16(17) ?
    C3B Fe1B C7B C6B . . . . 77.7(2) ?
    C2B Fe1B C7B C6B . . . . 49.1(4) ?
    C4B Fe1B C7B C6B . . . . 118.9(2) ?
    C9B Fe1B C7B C6B . . . . -82.41(19) ?
    C5B Fe1B C7B C6B . . . . 159.59(19) ?
    C1B Fe1B C7B C6B . . . . -172.4(3) ?
    C8B Fe1B C7B C6B . . . . -119.2(3) ?
    C6B Fe1B C7B C8B . . . . 119.2(3) ?
    C10B Fe1B C7B C8B . . . . 81.00(19) ?
    C3B Fe1B C7B C8B . . . . -163.14(19) ?
    C2B Fe1B C7B C8B . . . . 168.3(3) ?
    C4B Fe1B C7B C8B . . . . -121.9(2) ?
    C9B Fe1B C7B C8B . . . . 36.75(18) ?
    C5B Fe1B C7B C8B . . . . -81.3(2) ?
    C1B Fe1B C7B C8B . . . . -53.3(4) ?
    C6B C7B C8B C9B . . . . 1.4(4) ?
    Fe1B C7B C8B C9B . . . . -57.9(2) ?
    C6B C7B C8B Fe1B . . . . 59.3(2) ?
    C6B Fe1B C8B C7B . . . . -37.68(19) ?
    C10B Fe1B C8B C7B . . . . -82.3(2) ?
    C3B Fe1B C8B C7B . . . . 40.1(4) ?
    C2B Fe1B C8B C7B . . . . -165.8(4) ?
    C4B Fe1B C8B C7B . . . . 75.5(2) ?
    C9B Fe1B C8B C7B . . . . -120.8(3) ?
    C5B Fe1B C8B C7B . . . . 117.5(2) ?
    C1B Fe1B C8B C7B . . . . 159.4(2) ?
    C6B Fe1B C8B C9B . . . . 83.12(19) ?
    C10B Fe1B C8B C9B . . . . 38.48(16) ?
    C3B Fe1B C8B C9B . . . . 160.9(3) ?
    C2B Fe1B C8B C9B . . . . -45.0(5) ?
    C4B Fe1B C8B C9B . . . . -163.68(19) ?
    C7B Fe1B C8B C9B . . . . 120.8(3) ?
    C5B Fe1B C8B C9B . . . . -121.7(2) ?
    C1B Fe1B C8B C9B . . . . -79.8(2) ?
    C7B C8B C9B C10B . . . . -1.5(3) ?
    Fe1B C8B C9B C10B . . . . -59.40(18) ?
    C7B C8B C9B Fe1B . . . . 57.9(2) ?
    C6B Fe1B C9B C8B . . . . -80.18(18) ?
    C10B Fe1B C9B C8B . . . . -118.4(2) ?
    C3B Fe1B C9B C8B . . . . -158.4(4) ?
    C2B Fe1B C9B C8B . . . . 163.9(2) ?
    C4B Fe1B C9B C8B . . . . 41.6(4) ?
    C7B Fe1B C9B C8B . . . . -36.66(18) ?
    C5B Fe1B C9B C8B . . . . 77.9(2) ?
    C1B Fe1B C9B C8B . . . . 120.9(2) ?
    C6B Fe1B C9B C10B . . . . 38.24(15) ?
    C3B Fe1B C9B C10B . . . . -39.9(5) ?
    C2B Fe1B C9B C10B . . . . -77.6(2) ?
    C4B Fe1B C9B C10B . . . . 160.0(4) ?
    C7B Fe1B C9B C10B . . . . 81.76(17) ?
    C5B Fe1B C9B C10B . . . . -163.73(18) ?
    C1B Fe1B C9B C10B . . . . -120.73(18) ?
    C8B Fe1B C9B C10B . . . . 118.4(2) ?
    C8B C9B C10B C6B . . . . 1.0(3) ?
    Fe1B C9B C10B C6B . . . . -59.33(19) ?
    C8B C9B C10B C11B . . . . 177.3(3) ?
    Fe1B C9B C10B C11B . . . . 117.0(3) ?
    C8B C9B C10B Fe1B . . . . 60.3(2) ?
    C7B C6B C10B C9B . . . .  -.1(3) ?
    Fe1B C6B C10B C9B . . . . 59.69(19) ?
    C7B C6B C10B C11B . . . . -176.8(3) ?
    Fe1B C6B C10B C11B . . . . -117.0(2) ?
    C7B C6B C10B Fe1B . . . . -59.8(2) ?
    C6B Fe1B C10B C9B . . . . -118.8(2) ?
    C3B Fe1B C10B C9B . . . . 164.86(18) ?
    C2B Fe1B C10B C9B . . . . 122.53(18) ?
    C4B Fe1B C10B C9B . . . . -161.3(3) ?
    C7B Fe1B C10B C9B . . . . -81.37(17) ?
    C5B Fe1B C10B C9B . . . . 45.5(4) ?
    C1B Fe1B C10B C9B . . . . 80.3(2) ?
    C8B Fe1B C10B C9B . . . . -37.89(15) ?
    C3B Fe1B C10B C6B . . . . -76.3(2) ?
    C2B Fe1B C10B C6B . . . . -118.68(19) ?
    C4B Fe1B C10B C6B . . . . -42.5(4) ?
    C7B Fe1B C10B C6B . . . . 37.42(16) ?
    C9B Fe1B C10B C6B . . . . 118.8(2) ?
    C5B Fe1B C10B C6B . . . . 164.3(4) ?
    C1B Fe1B C10B C6B . . . . -160.88(19) ?
    C8B Fe1B C10B C6B . . . . 80.91(17) ?
    C6B Fe1B C10B C11B . . . . 115.7(3) ?
    C3B Fe1B C10B C11B . . . . 39.4(3) ?
    C2B Fe1B C10B C11B . . . . -2.9(3) ?
    C4B Fe1B C10B C11B . . . . 73.2(4) ?
    C7B Fe1B C10B C11B . . . . 153.2(2) ?
    C9B Fe1B C10B C11B . . . . -125.5(3) ?
    C5B Fe1B C10B C11B . . . . -79.9(5) ?
    C1B Fe1B C10B C11B . . . . -45.1(3) ?
    C8B Fe1B C10B C11B . . . . -163.3(2) ?
    C9B C10B C11B O1B . . . . -173.7(3) ?
    C6B C10B C11B O1B . . . . 2.2(4) ?
    Fe1B C10B C11B O1B . . . . -82.9(3) ?
    C9B C10B C11B N1B . . . . 7.5(4) ?
    C6B C10B C11B N1B . . . . -176.6(2) ?
    Fe1B C10B C11B N1B . . . . 98.3(2) ?
    O1B C11B N1B C12B . . . .  .1(4) ?
    C10B C11B N1B C12B . . . . 178.9(2) ?
    C13B N2B C12B N1B . . . . 178.8(2) ?
    C13B N2B C12B S1B . . . . -1.7(4) ?
    C11B N1B C12B N2B . . . . 3.3(4) ?
    C11B N1B C12B S1B . . . . -176.3(2) ?
    C12B N2B C13B C14B . . . . -4.9(5) ?
    C12B N2B C13B C21B . . . . 177.0(2) ?
    N2B C13B C14B C15B . . . . -179.0(3) ?
    C21B C13B C14B C15B . . . . -1.1(4) ?
    C13B C14B C15B C16B . . . .  -.5(5) ?
    C14B C15B C16B C17B . . . . 1.5(5) ?
    C15B C16B C17B C21B . . . .  -.8(5) ?
    C15B C16B C17B C18B . . . . 176.9(3) ?
    C16B C17B C18B C19B . . . . -176.6(3) ?
    C21B C17B C18B C19B . . . . 1.1(5) ?
    C17B C18B C19B C20B . . . .  .0(5) ?
    C21B N3B C20B C19B . . . . 2.0(5) ?
    C18B C19B C20B N3B . . . . -1.7(5) ?
    C20B N3B C21B C17B . . . .  -.7(4) ?
    C20B N3B C21B C13B . . . . 177.2(3) ?
    C16B C17B C21B N3B . . . . 177.1(3) ?
    C18B C17B C21B N3B . . . .  -.8(4) ?
    C16B C17B C21B C13B . . . .  -.8(4) ?
    C18B C17B C21B C13B . . . . -178.6(2) ?
    C14B C13B C21B N3B . . . . -176.2(2) ?
    N2B C13B C21B N3B . . . . 2.0(3) ?
    C14B C13B C21B C17B . . . . 1.7(4) ?
    N2B C13B C21B C17B . . . . 179.9(2) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_D
    _geom_hbond_site_symmetry_H
    _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 H1AB O1B . . 4_566  .86 2.2068 3.009(3) 155 yes
    N2A H2AB O1A . . 1_555  .86 1.8997 2.621(3) 141 yes
    N1B H1BB O1A . . 3_556  .86 2.1807 3.026(3) 167 yes
    N2B H2BB O1B . . 1_555  .86 1.8871 2.625(3) 143 yes
    C15B H15B S1A . . 2_546  .93 2.8269 3.715(3) 160 yes
    C9B H9BA O1A . . 3_556  .98 2.2371 3.140(3) 153 yes
