##############################################################################
###                                                                        ###
###           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     'SHELXL-97 & form.cif editing'
_journal_data_validation_number     ?
_journal_date_recd_electronic     1999-09-08
_journal_date_accepted     1999-12-01
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_issue      3
_journal_page_first     362
_journal_page_last     364
_journal_paper_category     FO
_publ_contact_author_name     'Robert W. Janes'
_publ_contact_author_address
;
School of Biological Sciences
Queen Mary & Westfield College
University of London
Mile End Road
London E1 4NS
England
;
_publ_contact_author_email     r.w.janes@qmw.ac.uk
_publ_contact_author_fax     208-983-0973
_publ_contact_author_phone     207-882-3645
_publ_section_title
;
3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine-dimethylformamide (1/1)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Janes, Robert W.' .
;
School of Biological Sciences
Queen Mary & Westfield College
University of London
Mile End Road
London E1 4NS
England
;
data_I
_chemical_name_systematic
;
3,5-Diamino-6-(2-fluorophenyl)-1,2,4-triazine dimethylformamide
;
_chemical_formula_moiety     'C9 H8 F N5,C3 H7 N O'
_chemical_formula_sum     'C12 H15 F1 N6 O1'
_chemical_formula_weight     278.30
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n a 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, z+1/2'
    'x+1/2, -y+1/2, z'
    '-x, -y, z+1/2'
_cell_length_a     17.0016(10)
_cell_length_b     10.6540(10)
_cell_length_c     15.9038(10)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2880.7(4)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     7.5
_cell_measurement_theta_max     26
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max      .4
_exptl_crystal_size_mid      .3
_exptl_crystal_size_min      .3
_exptl_crystal_density_diffrn     1.283
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1168
_exptl_absorpt_coefficient_mu      .813
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 All hydrogens were initially located in difference maps, but were then
placed geometrically in riding positions and refined isotropically with
Uiso set to 1.2Ueq of the associated atom.
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method     ω--2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5092
_diffrn_reflns_av_R_equivalents      .0585
_diffrn_reflns_av_sigmaI/netI      .0537
_diffrn_reflns_theta_min     4.90
_diffrn_reflns_theta_max     70.06
_diffrn_reflns_theta_full     70.06
_diffrn_measured_fraction_theta_max      .969
_diffrn_measured_fraction_theta_full      .969
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     3
_diffrn_standards_interval_count     200
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_reflns_number_total     2750
_reflns_number_gt     1815
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0824
_refine_ls_R_factor_gt      .0525
_refine_ls_wR_factor_ref      .1665
_refine_ls_goodness_of_fit_ref     1.129
_refine_ls_restrained_S_all     1.102
_refine_ls_number_reflns     2750
_refine_ls_number_parameters     498
_refine_ls_number_restraints     123
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme
               'calc w = 1/[\s^2^(Fo^2^)+(0.1020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max      .026
_refine_ls_shift/su_mean      .004
_refine_diff_density_max      .440
_refine_diff_density_min      -.191
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .0070(9)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0181  .0091
                         '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'
    'O' 'O'  .0492  .0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0311  .0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F'  .0727  .0534
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'CADRAL and CADSHEL (unpublished programs)'
_computing_structure_solution     'SHELX76 (Sheldrick, 1976)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
;
SNOOPI (Davies, 1983)
;
_computing_publication_material     ?
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
    C1  .0857(2)  .5336(3)  .3660(3)  .0625(11) Uani d D 1 . . C
    F2  .0122(2)  .4567(4)  .2518(3)  .1128(13) Uani d D 1 . . F
    C2  .0827(3)  .4786(5)  .2874(4)  .0831(16) Uani d D 1 . . C
    C3  .1482(4)  .4436(6)  .2427(4)  .111(2) Uani d D 1 . . C
    H3  .1435  .4048  .1906  .133 Uiso calc R 1 . . H
    C4  .2193(5)  .4668(7)  .2762(6)  .122(3) Uani d D 1 . . C
    H4  .2643  .4455  .2462  .147 Uiso calc R 1 . . H
    C5  .2267(3)  .5215(7)  .3542(5)  .102(2) Uani d D 1 . . C
    H5  .2763  .5349  .3771  .123 Uiso calc R 1 . . H
    C6  .1596(2)  .5567(5)  .3988(4)  .0773(14) Uani d D 1 . . C
    H6  .1646  .5958  .4508  .093 Uiso calc R 1 . . H
    C6t  .01337(19)  .5751(3)  .4110(3)  .0566(10) Uani d D 1 . . C
    N1  .00907(17)  .6932(3)  .4315(3)  .0618(9) Uani d D 1 . . N
    N2  -.05424(19)  .7379(3)  .4735(3)  .0653(10) Uani d D 1 . . N
    C3t  -.1123(2)  .6559(3)  .4906(3)  .0609(11) Uani d D 1 . . C
    N3  -.1761(2)  .7027(3)  .5286(3)  .0794(13) Uani d D 1 . . N
    H31  -.2144  .6539  .5421  .095 Uiso calc R 1 . . H
    H32  -.1788  .7816  .5396  .095 Uiso calc R 1 . . H
    N4  -.11067(19)  .5325(3)  .4748(3)  .0636(10) Uani d D 1 . . N
    C5t  -.0474(2)  .4898(3)  .4354(3)  .0596(11) Uani d D 1 . . C
    N5  -.0430(2)  .3657(3)  .4198(3)  .0750(12) Uani d D 1 . . N
    H51  -.0805  .3169  .4354  .090 Uiso calc R 1 . . H
    H52  -.0026  .3354  .3943  .090 Uiso calc R 1 . . H
    C1'  -.3358(3)  .1814(9)  .6314(5)  .061(4) Uani d PD  .617(10) A 1 C
    F2'  -.2633(3)  .2396(8)  .7512(4)  .125(3) Uani d PD  .617(10) A 1 F
    C2'  -.3333(4)  .2279(9)  .7125(5)  .074(3) Uani d PD  .617(10) A 1 C
    C3'  -.3988(5)  .2641(14)  .7566(7)  .092(5) Uani d PD  .617(10) A 1 C
    H3'  -.3944  .2977  .8104  .110 Uiso calc PR  .617(10) A 1 H
    C4'  -.4696(6)  .250(2)  .7202(9)  .095(7) Uani d PD  .617(10) A 1 C
    H4'  -.5147  .2713  .7499  .114 Uiso calc PR  .617(10) A 1 H
    C5'  -.4765(4)  .203(2)  .6398(8)  .124(12) Uani d PD  .617(10) A 1 C
    H5'  -.5259  .1940  .6155  .149 Uiso calc PR  .617(10) A 1 H
    C6'  -.4092(3)  .1710(13)  .5947(7)  .083(4) Uani d PD  .617(10) A 1 C
    H6'  -.4137  .1422  .5397  .099 Uiso calc PR  .617(10) A 1 H
    C6t'  -.2636(3)  .1392(6)  .5865(5)  .054(3) Uani d PD  .617(10) A 1 C
    N1'  -.2493(5)  .0191(6)  .5858(9)  .055(3) Uani d PD  .617(10) A 1 N
    N2'  -.1852(5)  -.0267(6)  .5457(8)  .061(4) Uani d PD  .617(10) A 1 N
    C3t'  -.1344(6)  .0577(7)  .5138(10)  .066(5) Uani d PD  .617(10) A 1 C
    N3'  -.0721(9)  .0108(10)  .4729(16)  .084(6) Uani d PD  .617(10) A 1 N
    H31'  -.0406  .0603  .4467  .100 Uiso calc PR  .617(10) A 1 H
    H32'  -.0637  -.0688  .4728  .100 Uiso calc PR  .617(10) A 1 H
    N4'  -.1449(7)  .1823(7)  .5121(11)  .071(5) Uani d PD  .617(10) A 1 N
    C5t'  -.2081(5)  .2254(5)  .5515(8)  .061(5) Uani d PD  .617(10) A 1 C
    N5'  -.2160(7)  .3506(6)  .5596(12)  .077(5) Uani d PD  .617(10) A 1 N
    H51'  -.1807  .3999  .5394  .093 Uiso calc PR  .617(10) A 1 H
    H52'  -.2564  .3811  .5849  .093 Uiso calc PR  .617(10) A 1 H
    C1"  -.3365(5)  .1867(13)  .6467(7)  .062(6) Uani d PD  .383(10) A 2 C
    F2"  -.4125(5)  .0852(11)  .5436(6)  .123(5) Uani d PD  .383(10) A 2 F
    C2"  -.4090(5)  .1590(12)  .6122(7)  .095(10) Uani d PD  .383(10) A 2 C
    C3"  -.4787(5)  .2053(19)  .6425(12)  .115(19) Uani d PD  .383(10) A 2 C
    H3"  -.5260  .1882  .6154  .138 Uiso calc PR  .383(10) A 2 H
    C4"  -.4770(8)  .276(3)  .7125(17)  .105(14) Uani d PD  .383(10) A 2 C
    H4"  -.5238  .3064  .7348  .126 Uiso calc PR  .383(10) A 2 H
    C5"  -.4070(9)  .3044(18)  .7516(10)  .089(8) Uani d PD  .383(10) A 2 C
    H5"  -.4069  .3499  .8015  .107 Uiso calc PR  .383(10) A 2 H
    C6"  -.3362(7)  .2647(17)  .7162(9)  .093(8) Uani d PD  .383(10) A 2 C
    H6"  -.2887  .2908  .7394  .111 Uiso calc PR  .383(10) A 2 H
    C6t"  -.2616(4)  .1469(9)  .6061(8)  .046(4) Uani d PD  .383(10) A 2 C
    N1"  -.2444(9)  .0278(10)  .6089(13)  .066(7) Uani d PD  .383(10) A 2 N
    N2"  -.1782(8)  -.0161(10)  .5721(11)  .050(4) Uani d PD  .383(10) A 2 N
    C3t"  -.1350(7)  .0666(12)  .5277(12)  .056(7) Uani d PD  .383(10) A 2 C
    N3"  -.0689(13)  .0221(16)  .493(2)  .069(7) Uani d PD  .383(10) A 2 N
    H31"  -.0561  -.0554  .4998  .083 Uiso calc PR  .383(10) A 2 H
    H32"  -.0391  .0710  .4640  .083 Uiso calc PR  .383(10) A 2 H
    N4"  -.1488(9)  .1900(10)  .5217(16)  .059(7) Uani d PD  .383(10) A 2 N
    C5t"  -.2143(8)  .2312(10)  .5577(12)  .072(9) Uani d PD  .383(10) A 2 C
    N5"  -.2359(10)  .3509(10)  .5434(16)  .056(5) Uani d PD  .383(10) A 2 N
    H51"  -.2075  .3981  .5117  .068 Uiso calc PR  .383(10) A 2 H
    H52"  -.2780  .3802  .5659  .068 Uiso calc PR  .383(10) A 2 H
    O1A  .0630(2)  .1600(4)  .4007(4)  .1088(16) Uani d . 1 . . O
    C1A  .1326(4)  .1625(6)  .3780(5)  .1027(19) Uani d . 1 . . C
    H1A  .1591  .2388  .3795  .123 Uiso calc R 1 . . H
    N1A  .1713(3)  .0612(5)  .3515(4)  .0907(15) Uani d . 1 . . N
    C2A  .2513(4)  .0774(10)  .3220(7)  .144(4) Uani d . 1 . . C
    H2A1  .2719  -.0022  .3042  .173 Uiso calc R 1 . . H
    H2A2  .2832  .1102  .3666  .173 Uiso calc R 1 . . H
    H2A3  .2517  .1348  .2755  .173 Uiso calc R 1 . . H
    C3A  .1379(7)  -.0588(9)  .3511(10)  .170(5) Uani d . 1 . . C
    H3A1  .1754  -.1182  .3299  .204 Uiso calc R 1 . . H
    H3A2  .0921  -.0588  .3158  .204 Uiso calc R 1 . . H
    H3A3  .1232  -.0817  .4073  .204 Uiso calc R 1 . . H
    O1B  -.3249(2)  .5582(4)  .5804(4)  .0980(14) Uani d . 1 . . O
    C1B  -.3907(3)  .5592(5)  .6087(4)  .0766(14) Uani d . 1 . . C
    H1B  -.4194  .4850  .6052  .092 Uiso calc R 1 . . H
    N1B  -.4256(2)  .6569(4)  .6443(3)  .0768(11) Uani d . 1 . . N
    C2B  -.3860(5)  .7758(7)  .6472(8)  .138(3) Uani d . 1 . . C
    H2B1  -.4188  .8361  .6753  .166 Uiso calc R 1 . . H
    H2B2  -.3753  .8038  .5910  .166 Uiso calc R 1 . . H
    H2B3  -.3374  .7669  .6774  .166 Uiso calc R 1 . . H
    C3B  -.5048(4)  .6498(9)  .6770(6)  .115(2) Uani d . 1 . . C
    H3B1  -.5193  .7296  .7005  .138 Uiso calc R 1 . . H
    H3B2  -.5073  .5866  .7200  .138 Uiso calc R 1 . . H
    H3B3  -.5404  .6287  .6324  .138 Uiso calc R 1 . . H
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.382(7) no
    C1 C6t . 1.490(5) yes
    F2 C2 . 1.346(6) yes
    C2 C3 . 1.371(7) no
    C3 C4 . 1.344(11) no
    C4 C5 . 1.376(11) no
    C5 C6 . 1.394(7) no
    C6t N1 . 1.303(4) yes
    C6t C5t . 1.429(5) yes
    N1 N2 . 1.353(4) yes
    N2 C3t . 1.346(4) yes
    C3t N3 . 1.338(5) yes
    C3t N4 . 1.338(4) yes
    N4 C5t . 1.326(5) yes
    C5t N5 . 1.347(4) yes
    C1' C6' . 1.382(6) no
    C1' C2' . 1.382(7) no
    C1' C6t' . 1.490(5) no
    F2' C2' . 1.346(6) no
    C2' C3' . 1.372(7) no
    C3' C4' . 1.344(11) no
    C4' C5' . 1.376(11) no
    C5' C6' . 1.394(7) no
    C6t' N1' . 1.303(4) no
    C6t' C5t' . 1.430(5) no
    N1' N2' . 1.353(4) no
    N2' C3t' . 1.347(4) no
    C3t' N4' . 1.339(4) no
    C3t' N3' . 1.339(5) no
    N4' C5t' . 1.326(5) no
    C5t' N5' . 1.347(5) no
    C1" C2" . 1.382(7) no
    C1" C6" . 1.383(6) no
    C1" C6t" . 1.490(5) no
    F2" C2" . 1.346(6) no
    C2" C3" . 1.371(7) no
    C3" C4" . 1.344(11) no
    C4" C5" . 1.376(11) no
    C5" C6" . 1.394(7) no
    C6t" N1" . 1.303(4) no
    C6t" C5t" . 1.430(5) no
    N1" N2" . 1.353(4) no
    N2" C3t" . 1.347(4) no
    C3t" N4" . 1.339(4) no
    C3t" N3" . 1.339(5) no
    N4" C5t" . 1.326(5) no
    C5t" N5" . 1.347(5) no
    O1A C1A . 1.238(8) no
    C1A N1A . 1.333(8) no
    N1A C3A . 1.399(11) no
    N1A C2A . 1.448(9) no
    O1B C1B . 1.206(6) no
    C1B N1B . 1.326(7) no
    N1B C2B . 1.435(9) no
    N1B C3B . 1.446(8) no
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
    C6 C1 C2 . . 116.8(4) no
    C6 C1 C6t . . 121.1(4) no
    C2 C1 C6t . . 122.0(4) no
    F2 C2 C3 . . 117.2(5) no
    F2 C2 C1 . . 119.1(5) no
    C3 C2 C1 . . 123.6(5) no
    C4 C3 C2 . . 118.3(6) no
    C3 C4 C5 . . 121.1(5) no
    C4 C5 C6 . . 119.9(6) no
    C1 C6 C5 . . 120.2(6) no
    N1 C6t C5t . . 120.4(3) yes
    N1 C6t C1 . . 117.0(3) yes
    C5t C6t C1 . . 122.5(3) yes
    C6t N1 N2 . . 120.6(3) yes
    N1 N2 C3t . . 117.0(3) yes
    N3 C3t N4 . . 117.9(3) yes
    N3 C3t N2 . . 116.3(3) yes
    N4 C3t N2 . . 125.8(3) yes
    C5t N4 C3t . . 116.3(3) yes
    N4 C5t N5 . . 117.9(3) yes
    N4 C5t C6t . . 119.8(3) yes
    N5 C5t C6t . . 122.3(4) yes
    C6' C1' C2' . . 116.8(4) no
    C6' C1' C6t' . . 121.1(4) no
    C2' C1' C6t' . . 122.1(4) no
    F2' C2' C3' . . 117.2(5) no
    F2' C2' C1' . . 119.2(5) no
    C3' C2' C1' . . 123.6(5) no
    C4' C3' C2' . . 118.3(6) no
    C3' C4' C5' . . 121.1(5) no
    C4' C5' C6' . . 119.9(6) no
    C1' C6' C5' . . 120.2(6) no
    N1' C6t' C5t' . . 120.3(3) no
    N1' C6t' C1' . . 117.0(3) no
    C5t' C6t' C1' . . 122.5(3) no
    C6t' N1' N2' . . 120.5(3) no
    C3t' N2' N1' . . 117.0(3) no
    N4' C3t' N2' . . 125.7(3) no
    N4' C3t' N3' . . 117.7(3) no
    N2' C3t' N3' . . 116.2(3) no
    C5t' N4' C3t' . . 116.2(3) no
    N4' C5t' N5' . . 118.0(3) no
    N4' C5t' C6t' . . 119.8(3) no
    N5' C5t' C6t' . . 122.2(4) no
    C2" C1" C6" . . 116.7(4) no
    C2" C1" C6t" . . 122.0(4) no
    C6" C1" C6t" . . 121.0(4) no
    F2" C2" C3" . . 117.2(6) no
    F2" C2" C1" . . 119.1(5) no
    C3" C2" C1" . . 123.6(5) no
    C4" C3" C2" . . 118.3(6) no
    C3" C4" C5" . . 121.1(5) no
    C4" C5" C6" . . 119.8(6) no
    C1" C6" C5" . . 120.2(6) no
    N1" C6t" C5t" . . 120.3(3) no
    N1" C6t" C1" . . 117.0(3) no
    C5t" C6t" C1" . . 122.4(3) no
    C6t" N1" N2" . . 120.5(3) no
    C3t" N2" N1" . . 117.0(3) no
    N2" C3t" N4" . . 125.7(4) no
    N2" C3t" N3" . . 116.2(3) no
    N4" C3t" N3" . . 117.8(3) no
    C5t" N4" C3t" . . 116.2(3) no
    N4" C5t" N5" . . 118.0(3) no
    N4" C5t" C6t" . . 119.7(3) no
    N5" C5t" C6t" . . 122.2(4) no
    O1A C1A N1A . . 123.2(6) no
    C1A N1A C3A . . 122.7(7) no
    C1A N1A C2A . . 118.0(7) no
    C3A N1A C2A . . 119.3(7) no
    O1B C1B N1B . . 125.5(5) no
    C1B N1B C2B . . 119.8(5) no
    C1B N1B C3B . . 122.0(5) no
    C2B N1B C3B . . 118.1(5) no
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
    C6 C1 C2 F2 . . . . -178.5(5) no
    C6t C1 C2 F2 . . . . -3.1(7) no
    C6 C1 C2 C3 . . . . 1.9(8) no
    C6t C1 C2 C3 . . . . 177.4(5) no
    F2 C2 C3 C4 . . . . 178.7(6) no
    C1 C2 C3 C4 . . . . -1.7(10) no
    C2 C3 C4 C5 . . . . 1.5(11) no
    C3 C4 C5 C6 . . . . -1.6(11) no
    C2 C1 C6 C5 . . . . -1.9(7) no
    C6t C1 C6 C5 . . . . -177.5(5) no
    C4 C5 C6 C1 . . . . 1.9(9) no
    C6 C1 C6t N1 . . . . 53.9(6) no
    C2 C1 C6t N1 . . . . -121.4(5) no
    C6 C1 C6t C5t . . . . -122.7(5) no
    C2 C1 C6t C5t . . . . 62.0(6) no
    C5t C6t N1 N2 . . . . -2.5(6) no
    C1 C6t N1 N2 . . . . -179.1(4) no
    C6t N1 N2 C3t . . . . -1.6(7) no
    N1 N2 C3t N3 . . . . -177.0(5) no
    N1 N2 C3t N4 . . . . 4.8(7) no
    N3 C3t N4 C5t . . . . 178.5(4) no
    N2 C3t N4 C5t . . . . -3.3(8) no
    C3t N4 C5t N5 . . . . 178.8(5) no
    C3t N4 C5t C6t . . . . -1.1(7) no
    N1 C6t C5t N4 . . . . 4.0(6) no
    C1 C6t C5t N4 . . . . -179.6(4) no
    N1 C6t C5t N5 . . . . -175.9(5) no
    C1 C6t C5t N5 . . . .  .5(7) no
    C6' C1' C2' F2' . . . . 179.8(10) no
    C6t' C1' C2' F2' . . . . 2.3(11) no
    C6' C1' C2' C3' . . . .  -.5(15) no
    C6t' C1' C2' C3' . . . . -177.9(10) no
    F2' C2' C3' C4' . . . . -178.0(14) no
    C1' C2' C3' C4' . . . . 2(2) no
    C2' C3' C4' C5' . . . . -2(3) no
    C3' C4' C5' C6' . . . . 0(3) no
    C2' C1' C6' C5' . . . . -1.7(18) no
    C6t' C1' C6' C5' . . . . 175.8(13) no
    C4' C5' C6' C1' . . . . 2(3) no
    C6' C1' C6t' N1' . . . . -78.8(12) no
    C2' C1' C6t' N1' . . . . 98.6(11) no
    C6' C1' C6t' C5t' . . . . 106.6(11) no
    C2' C1' C6t' C5t' . . . . -76.0(10) no
    C5t' C6t' N1' N2' . . . . -5.8(17) no
    C1' C6t' N1' N2' . . . . 179.4(10) no
    C6t' N1' N2' C3t' . . . . 5.8(19) no
    N1' N2' C3t' N4' . . . . -6(2) no
    N1' N2' C3t' N3' . . . . -178.7(15) no
    N2' C3t' N4' C5t' . . . . 6(2) no
    N3' C3t' N4' C5t' . . . . 178.5(16) no
    C3t' N4' C5t' N5' . . . . 172.5(16) no
    C3t' N4' C5t' C6t' . . . . -5.3(17) no
    N1' C6t' C5t' N4' . . . . 5.6(14) no
    C1' C6t' C5t' N4' . . . . -179.9(10) no
    N1' C6t' C5t' N5' . . . . -172.1(14) no
    C1' C6t' C5t' N5' . . . . 2.4(15) no
    C6" C1" C2" F2" . . . . 178.9(13) no
    C6t" C1" C2" F2" . . . . 5.6(13) no
    C6" C1" C2" C3" . . . .  .7(18) no
    C6t" C1" C2" C3" . . . . -172.7(14) no
    F2" C2" C3" C4" . . . . 178.0(18) no
    C1" C2" C3" C4" . . . . -4(3) no
    C2" C3" C4" C5" . . . . 2(4) no
    C3" C4" C5" C6" . . . . 3(3) no
    C2" C1" C6" C5" . . . . 4(2) no
    C6t" C1" C6" C5" . . . . 177.8(13) no
    C4" C5" C6" C1" . . . . -6(3) no
    C2" C1" C6t" N1" . . . . -71.9(15) no
    C6" C1" C6t" N1" . . . . 115.0(17) no
    C2" C1" C6t" C5t" . . . . 101.2(14) no
    C6" C1" C6t" C5t" . . . . -71.9(15) no
    C5t" C6t" N1" N2" . . . . 5(2) no
    C1" C6t" N1" N2" . . . . 178.7(15) no
    C6t" N1" N2" C3t" . . . . -5(3) no
    N1" N2" C3t" N4" . . . . 5(3) no
    N1" N2" C3t" N3" . . . . 179(2) no
    N2" C3t" N4" C5t" . . . . -5(3) no
    N3" C3t" N4" C5t" . . . . -179(2) no
    C3t" N4" C5t" N5" . . . . -171(2) no
    C3t" N4" C5t" C6t" . . . . 6(2) no
    N1" C6t" C5t" N4" . . . . -5.9(19) no
    C1" C6t" C5t" N4" . . . . -178.8(12) no
    N1" C6t" C5t" N5" . . . . 170(2) no
    C1" C6t" C5t" N5" . . . . -2(2) no
    O1A C1A N1A C3A . . . . -3.4(13) no
    O1A C1A N1A C2A . . . . 176.5(8) no
    O1B C1B N1B C2B . . . . 3.5(11) no
    O1B C1B N1B C3B . . . . -179.8(7) no
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
    N3 H31 O1B .  .86 2.22 3.073(5) 170
    N5 H52 O1A .  .86 2.18 2.854(5) 135
    N3 H32 N2' 1_565  .86 2.05 2.900(7) 171
    N5 H51 N4' .  .86 2.18 2.996(8) 159
    N3' H31' O1A .  .86 2.18 3.019(11) 165
    N3' H32' N2 1_545  .86 2.07 2.923(11) 175
    N5' H52' O1B .  .86 2.22 2.903(8) 137
    N5' H51' N4 .  .86 2.11 2.964(10) 169
    N3 H32 N2" 1_565  .86 2.22 3.074(11) 176
    N5 H51 N4" .  .86 2.25 3.061(10) 157
    N3" H32" O1A .  .86 2.22 3.055(14) 164
    N3" H31" N2 1_545  .86 2.24 3.053(17) 157
    N5" H52" O1B .  .86 2.07 2.742(11) 134
    N5" H51" N4 .  .86 2.26 3.076(13) 159
