##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# 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
_journal_date_recd_electronic     2001-02-09
_journal_date_accepted     2001-03-09
_journal_paper_category     EO
_publ_contact_author_name     'Dr Maciej Kubicki'
_publ_contact_author_address
;
Faculty of Chemistry
Adam Mickiewicz University
Grunwaldzka 6
60-780 Poznań
Poland
;
_publ_contact_author_email     mkubicki@main.amu.edu.pl
_publ_section_title
;
9-(Cyclohexylmethyl)-6-(dimethylamino)-9H-purine
;
loop_
    _publ_author_name
    _publ_author_address
    'Kubicki, Maciej'
;
Faculty of Chemistry
Adam Mickiewicz University
Grunwaldzka 6
60-780 Poznań, Poland
;
    'Codding, Penelope W.'
;
Department of Chemistry
University of Victoria
Victoria B.C.
Canada V8W 2Y2
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
9-(Cyclohexylmethyl)-6-(dimethylamino)-9H-purine
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H21 N5'
_chemical_formula_sum     'C14 H21 N5'
_chemical_formula_weight     259.36
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/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     5.7702(5)
_cell_length_b     11.3210(10)
_cell_length_c     22.3900(10)
_cell_angle_alpha     90.00
_cell_angle_beta     91.470(10)
_cell_angle_gamma     90.00
_cell_volume     1462.1(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     11
_cell_measurement_theta_max     37
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max      .25
_exptl_crystal_size_mid      .2
_exptl_crystal_size_min      .1
_exptl_crystal_density_diffrn     1.178
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     560
_exptl_absorpt_coefficient_mu      .585
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     'Ni-filter'
_diffrn_measurement_device_type     'CAD-4F four-circle'
_diffrn_measurement_method     'ω/2θ'
_diffrn_reflns_number     6589
_diffrn_reflns_av_R_equivalents      .0432
_diffrn_reflns_av_sigmaI/netI      .0544
_diffrn_reflns_theta_min     3.95
_diffrn_reflns_theta_max     74.82
_diffrn_reflns_theta_full     74.82
_diffrn_measured_fraction_theta_max      .998
_diffrn_measured_fraction_theta_full      .997
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -28
_diffrn_reflns_limit_l_max     28
_diffrn_standards_number     2
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     33
_diffrn_standards_decay_%     3
_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     2992
_reflns_number_gt     2162
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0740
_refine_ls_R_factor_gt      .0567
_refine_ls_wR_factor_ref      .1244
_refine_ls_goodness_of_fit_ref     1.025
_refine_ls_restrained_S_all     1.030
_refine_ls_number_reflns     2992
_refine_ls_number_parameters     197
_refine_ls_number_restraints     12
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
          'calc w = 1/[σ²(Fo²)+(0.01P)²+0.5P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .239
_refine_diff_density_min      -.166
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef      .0173(10)
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'
    'N' 'N'  .0311  .0180
                         '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     'ENPROC (Rettig, 1978)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Stereochemical Workstation (Siemens, 1989)'
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
    N1  .1431(3)  .66126(15)  .16416(7)  .0711(5) Uani d . 1 . . N
    C2  .2735(4)  .60225(18)  .20362(10)  .0728(6) Uani d . 1 . . C
    H2  .2292  .5243  .2098  .087 Uiso calc R 1 . . H
    N3  .4571(3)  .63731(14)  .23547(7)  .0680(5) Uani d . 1 . . N
    C4  .5077(3)  .75039(16)  .22279(8)  .0573(4) Uani d . 1 . . C
    C5  .3897(3)  .82457(16)  .18354(8)  .0590(5) Uani d . 1 . . C
    C6  .1953(3)  .77528(18)  .15283(8)  .0638(5) Uani d . 1 . . C
    N6  .0565(3)  .83347(17)  .11345(8)  .0817(5) Uani d . 1 . . N
    C61  -.1364(4)  .7738(3)  .08395(11)  .1008(8) Uani d . 1 . . C
    H61A  -.2164  .8280  .0577  .141 Uiso calc R 1 . . H
    H61B  -.2411  .7454  .1133  .141 Uiso calc R 1 . . H
    H61C  -.0798  .7084  .0613  .141 Uiso calc R 1 . . H
    C62  .0878(5)  .9563(2)  .09911(11)  .1073(9) Uani d . 1 . . C
    H62A  -.0292  .9804  .0704  .150 Uiso calc R 1 . . H
    H62B  .2383  .9676  .0827  .150 Uiso calc R 1 . . H
    H62C  .0750 1.0030  .1347  .150 Uiso calc R 1 . . H
    N7  .5010(3)  .93380(14)  .18187(7)  .0717(5) Uani d . 1 . . N
    C8  .6753(4)  .92211(18)  .21938(9)  .0713(6) Uani d . 1 . . C
    H8  .7805  .9826  .2275  .086 Uiso calc R 1 . . H
    N9  .6909(3)  .81419(14)  .24574(7)  .0625(4) Uani d . 1 A . N
    C9  .8640(3)  .77403(19)  .28973(9)  .0713(6) Uani d . 1 . . C
    H9A 1.0009  .8232  .2867  .086 Uiso d PR  .843(3) A 1 H
    H9B  .9083  .6938  .2799  .086 Uiso d PR  .843(3) A 1 H
    H9C 1.0183  .7897  .2755  .086 Uiso d PR  .157(3) A 2 H
    H9D  .8489  .6896  .2958  .086 Uiso d PR  .157(3) A 2 H
    C91A  .7850(4)  .7771(2)  .35435(10)  .0629(6) Uani d P  .843(3) A 1 C
    H91A  .6377  .7343  .3561  .075 Uiso calc PR  .843(3) A 1 H
    C92A  .7449(6)  .9017(2)  .37642(11)  .0886(10) Uani d P  .843(3) A 1 C
    H92A  .6244  .9383  .3517  .106 Uiso calc PR  .843(3) A 1 H
    H92B  .8859  .9472  .3719  .106 Uiso calc PR  .843(3) A 1 H
    C93A  .6745(8)  .9063(3)  .44153(13)  .1041(11) Uani d P  .843(3) A 1 C
    H93A  .6612  .9881  .4540  .125 Uiso calc PR  .843(3) A 1 H
    H93B  .5242  .8692  .4455  .125 Uiso calc PR  .843(3) A 1 H
    C94A  .8493(7)  .8443(3)  .48122(13)  .1027(12) Uani d P  .843(3) A 1 C
    H94A  .7957  .8438  .5219  .123 Uiso calc PR  .843(3) A 1 H
    H94B  .9953  .8868  .4808  .123 Uiso calc PR  .843(3) A 1 H
    C95A  .8862(7)  .7190(3)  .46047(14)  .1185(14) Uani d P  .843(3) A 1 C
    H95A  .7436  .6746  .4645  .142 Uiso calc PR  .843(3) A 1 H
    H95B 1.0048  .6819  .4856  .142 Uiso calc PR  .843(3) A 1 H
    C96A  .9590(6)  .7154(3)  .39590(13)  .0969(11) Uani d P  .843(3) A 1 C
    H96A  .9750  .6338  .3835  .116 Uiso calc PR  .843(3) A 1 H
    H96B 1.1091  .7532  .3927  .116 Uiso calc PR  .843(3) A 1 H
    C91B  .8324(18)  .8399(14)  .3453(4)  .065(4) Uiso d PD  .157(3) A 2 C
    H91B  .8395  .9247  .3370  .078 Uiso calc PR  .157(3) A 2 H
    C92B  .6039(17)  .8115(14)  .3726(5)  .085(4) Uiso d PD  .157(3) A 2 C
    H92C  .5818  .7266  .3722  .102 Uiso calc PR  .157(3) A 2 H
    H92D  .4804  .8465  .3483  .102 Uiso calc PR  .157(3) A 2 H
    C93B  .586(2)  .8558(19)  .4360(6)  .115(9) Uiso d PD  .157(3) A 2 C
    H93C  .4459  .8252  .4532  .137 Uiso calc PR  .157(3) A 2 H
    H93D  .5765  .9413  .4357  .137 Uiso calc PR  .157(3) A 2 H
    C94B  .796(3)  .818(2)  .4746(5)  .120 Uiso d PD  .157(3) A 2 C
    H94C  .8008  .7321  .4773  .144 Uiso calc PR  .157(3) A 2 H
    H94D  .7825  .8491  .5147  .144 Uiso calc PR  .157(3) A 2 H
    C95B 1.019(2)  .8635(16)  .4467(6)  .120(7) Uiso d PD  .157(3) A 2 C
    H95C 1.1523  .8436  .4720  .144 Uiso calc PR  .157(3) A 2 H
    H95D 1.0124  .9487  .4425  .144 Uiso calc PR  .157(3) A 2 H
    C96B 1.0406(17)  .8049(14)  .3848(5)  .086(4) Uiso d PD  .157(3) A 2 C
    H96C 1.1826  .8305  .3665  .103 Uiso calc PR  .157(3) A 2 H
    H96D 1.0461  .7197  .3892  .103 Uiso calc PR  .157(3) A 2 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
    N1 C2 . 1.326(2) y
    N1 C6 . 1.351(2) y
    C2 N3 . 1.323(2) y
    C2 H2 .  .9300 ?
    N3 C4 . 1.345(2) y
    C4 N9 . 1.370(2) y
    C4 C5 . 1.382(2) y
    C5 N7 . 1.394(2) y
    C5 C6 . 1.416(3) y
    C6 N6 . 1.348(2) y
    N6 C62 . 1.440(3) ?
    N6 C61 . 1.447(3) ?
    C61 H61A .  .9600 ?
    C61 H61B .  .9600 ?
    C61 H61C .  .9600 ?
    C62 H62A .  .9600 ?
    C62 H62B .  .9600 ?
    C62 H62C .  .9600 ?
    N7 C8 . 1.300(3) y
    C8 N9 . 1.359(2) y
    C8 H8 .  .9300 ?
    N9 C9 . 1.458(2) y
    C9 C91B . 1.470(10)
                      ?
    C9 C91A . 1.529(3) ?
    C9 H9A .  .9701 ?
    C9 H9B .  .9700 ?
    C9 H9C .  .9700 ?
    C9 H9D .  .9700 ?
    C91A C92A . 1.514(3) ?
    C91A C96A . 1.521(3) ?
    C91A H91A .  .9800 ?
    C92A C93A . 1.524(4) ?
    C92A H92A .  .9700 ?
    C92A H92B .  .9700 ?
    C93A C94A . 1.501(5) ?
    C93A H93A .  .9700 ?
    C93A H93B .  .9700 ?
    C94A C95A . 1.510(5) ?
    C94A H94A .  .9700 ?
    C94A H94B .  .9700 ?
    C95A C96A . 1.516(5) ?
    C95A H95A .  .9700 ?
    C95A H95B .  .9700 ?
    C96A H96A .  .9700 ?
    C96A H96B .  .9700 ?
    C91B C92B . 1.501(9) ?
    C91B C96B . 1.525(9) ?
    C91B H91B .  .9800 ?
    C92B C93B . 1.511(9) ?
    C92B H92C .  .9700 ?
    C92B H92D .  .9700 ?
    C93B C94B . 1.530(10)
                        ?
    C93B H93C .  .9700 ?
    C93B H93D .  .9700 ?
    C94B C95B . 1.540(10)
                        ?
    C94B H94C .  .9700 ?
    C94B H94D .  .9700 ?
    C95B C96B . 1.544(9) ?
    C95B H95C .  .9700 ?
    C95B H95D .  .9700 ?
    C96B H96C .  .9700 ?
    C96B H96D .  .9700 ?
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
    C2 N1 C6 . . 118.7(2) y
    N3 C2 N1 . . 129.9(2) y
    N3 C2 H2 . . 115.1 ?
    N1 C2 H2 . . 115.1 ?
    C2 N3 C4 . . 110.3(2) y
    N3 C4 N9 . . 126.3(2) y
    N3 C4 C5 . . 127.4(2) y
    N9 C4 C5 . . 106.3(2) y
    C4 C5 N7 . . 109.7(2) y
    C4 C5 C6 . . 116.1(2) y
    N7 C5 C6 . . 134.1(2) y
    N6 C6 N1 . . 117.3(2) y
    N6 C6 C5 . . 125.1(2) y
    N1 C6 C5 . . 117.6(2) y
    C6 N6 C62 . . 122.8(2) ?
    C6 N6 C61 . . 120.5(2) ?
    C62 N6 C61 . . 116.6(2) ?
    N6 C61 H61A . . 109.5 ?
    N6 C61 H61B . . 109.5 ?
    H61A C61 H61B . . 109.5 ?
    N6 C61 H61C . . 109.5 ?
    H61A C61 H61C . . 109.5 ?
    H61B C61 H61C . . 109.5 ?
    N6 C62 H62A . . 109.5 ?
    N6 C62 H62B . . 109.5 ?
    H62A C62 H62B . . 109.5 ?
    N6 C62 H62C . . 109.5 ?
    H62A C62 H62C . . 109.5 ?
    H62B C62 H62C . . 109.5 ?
    C8 N7 C5 . . 104.0(2) y
    N7 C8 N9 . . 114.4(2) y
    N7 C8 H8 . . 122.8 ?
    N9 C8 H8 . . 122.8 ?
    C8 N9 C4 . . 105.6(2) y
    C8 N9 C9 . . 127.6(2) ?
    C4 N9 C9 . . 126.7(2) ?
    N9 C9 C91B . . 108.5(5) ?
    N9 C9 C91A . . 114.6(2) ?
    N9 C9 H9A . . 108.6 ?
    C91A C9 H9A . . 108.5 ?
    N9 C9 H9B . . 108.6 ?
    C91A C9 H9B . . 108.8 ?
    H9A C9 H9B . . 107.6 ?
    N9 C9 H9C . . 109.8 ?
    C91B C9 H9C . . 108.8 ?
    N9 C9 H9D . . 109.9 ?
    H9C C9 H9D . . 108.3 ?
    C92A C91A C96A . . 109.4(2) ?
    C92A C91A C9 . . 112.5(2) ?
    C96A C91A C9 . . 111.1(2) ?
    C92A C91A H91A . . 107.9 ?
    C96A C91A H91A . . 107.9 ?
    C9 C91A H91A . . 107.9 ?
    C91A C92A C93A . . 113.0(2) ?
    C91A C92A H92A . . 109.0 ?
    C93A C92A H92A . . 109.0 ?
    C91A C92A H92B . . 109.0 ?
    C93A C92A H92B . . 109.0 ?
    H92A C92A H92B . . 107.8 ?
    C94A C93A C92A . . 111.0(3) ?
    C94A C93A H93A . . 109.4 ?
    C92A C93A H93A . . 109.4 ?
    C94A C93A H93B . . 109.4 ?
    C92A C93A H93B . . 109.4 ?
    H93A C93A H93B . . 108.0 ?
    C93A C94A C95A . . 110.8(3) ?
    C93A C94A H94A . . 109.5 ?
    C95A C94A H94A . . 109.5 ?
    C93A C94A H94B . . 109.5 ?
    C95A C94A H94B . . 109.5 ?
    H94A C94A H94B . . 108.1 ?
    C94A C95A C96A . . 111.3(3) ?
    C94A C95A H95A . . 109.4 ?
    C96A C95A H95A . . 109.4 ?
    C94A C95A H95B . . 109.4 ?
    C96A C95A H95B . . 109.4 ?
    H95A C95A H95B . . 108.0 ?
    C95A C96A C91A . . 112.1(3) ?
    C95A C96A H96A . . 109.2 ?
    C91A C96A H96A . . 109.2 ?
    C95A C96A H96B . . 109.2 ?
    C91A C96A H96B . . 109.2 ?
    H96A C96A H96B . . 107.9 ?
    C9 C91B C92B . . 111.0(10)
                            ?
    C9 C91B C96B . . 104.3(8) ?
    C92B C91B C96B . . 113.3(8) ?
    C9 C91B H91B . . 109.2 ?
    C92B C91B H91B . . 109.2 ?
    C96B C91B H91B . . 109.2 ?
    C91B C92B C93B . . 113.0(8) ?
    C91B C92B H92C . . 109.0 ?
    C93B C92B H92C . . 109.0 ?
    C91B C92B H92D . . 109.0 ?
    C93B C92B H92D . . 109.0 ?
    H92C C92B H92D . . 107.8 ?
    C92B C93B C94B . . 111.5(9) ?
    C92B C93B H93C . . 109.3 ?
    C94B C93B H93C . . 109.3 ?
    C92B C93B H93D . . 109.3 ?
    C94B C93B H93D . . 109.3 ?
    H93C C93B H93D . . 108.0 ?
    C93B C94B C95B . . 109.4(9) ?
    C93B C94B H94C . . 109.8 ?
    C95B C94B H94C . . 109.8 ?
    C93B C94B H94D . . 109.8 ?
    C95B C94B H94D . . 109.8 ?
    H94C C94B H94D . . 108.2 ?
    C94B C95B C96B . . 107.9(8) ?
    C94B C95B H95C . . 110.1 ?
    C96B C95B H95C . . 110.1 ?
    C94B C95B H95D . . 110.1 ?
    C96B C95B H95D . . 110.1 ?
    H95C C95B H95D . . 108.4 ?
    C91B C96B C95B . . 109.2(7) ?
    C91B C96B H96C . . 109.8 ?
    C95B C96B H96C . . 109.8 ?
    C91B C96B H96D . . 109.8 ?
    C95B C96B H96D . . 109.8 ?
    H96C C96B H96D . . 108.3 ?
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 N1 C2 N3 . . . .  -.4(3) ?
    N1 C2 N3 C4 . . . .  -.6(3) ?
    C2 N3 C4 N9 . . . . -177.5(2) ?
    C2 N3 C4 C5 . . . . 1.1(3) ?
    N3 C4 C5 N7 . . . . -178.4(2) ?
    N9 C4 C5 N7 . . . .  .5(2) ?
    N3 C4 C5 C6 . . . .  -.7(3) ?
    N9 C4 C5 C6 . . . . 178.10(10)
                                 ?
    C2 N1 C6 N6 . . . . -178.6(2) ?
    C2 N1 C6 C5 . . . .  .8(3) ?
    C4 C5 C6 N6 . . . . 179.1(2) ?
    N7 C5 C6 N6 . . . . -4.0(3) ?
    C4 C5 C6 N1 . . . .  -.3(3) ?
    N7 C5 C6 N1 . . . . 176.6(2) ?
    N1 C6 N6 C62 . . . . 177.6(2) ?
    C5 C6 N6 C62 . . . . -1.8(3) ?
    N1 C6 N6 C61 . . . . -1.4(3) ?
    C5 C6 N6 C61 . . . . 179.2(2) ?
    C4 C5 N7 C8 . . . .  -.5(2) ?
    C6 C5 N7 C8 . . . . -177.6(2) ?
    C5 N7 C8 N9 . . . .  .4(2) ?
    N7 C8 N9 C4 . . . .  -.1(2) ?
    N7 C8 N9 C9 . . . . -179.5(2) ?
    N3 C4 N9 C8 . . . . 178.6(2) ?
    C5 C4 N9 C8 . . . .  -.2(2) ?
    N3 C4 N9 C9 . . . . -1.9(3) ?
    C5 C4 N9 C9 . . . . 179.2(2) ?
    C8 N9 C9 C91B . . . . 67.3(6) y
    C4 N9 C9 C91B . . . . -112.0(6) y
    C8 N9 C9 C91A . . . . 99.4(2) y
    C4 N9 C9 C91A . . . . -79.9(2) y
    N9 C9 C91A C92A . . . . -66.4(3) y
    C91B C9 C91A C92A . . . . 18.4(8) ?
    N9 C9 C91A C96A . . . . 170.6(2) y
    C91B C9 C91A C96A . . . . -104.6(9) ?
    C96A C91A C92A C93A . . . . -53.9(4) ?
    C9 C91A C92A C93A . . . . -177.9(3) ?
    C91A C92A C93A C94A . . . . 55.4(4) ?
    C92A C93A C94A C95A . . . . -55.3(4) ?
    C93A C94A C95A C96A . . . . 56.4(4) ?
    C94A C95A C96A C91A . . . . -56.6(4) ?
    C92A C91A C96A C95A . . . . 54.4(3) ?
    C9 C91A C96A C95A . . . . 179.1(2) ?
    N9 C9 C91B C92B . . . . 65.0(10)
                                  y
    C91A C9 C91B C92B . . . . -42.0(8) y
    N9 C9 C91B C96B . . . . -172.1(7) ?
    C91A C9 C91B C96B . . . . 81.0(10)
                                    ?
    C9 C91B C92B C93B . . . . 167.0(10)
                                     ?
    C96B C91B C92B C93B . . . . 50(2) ?
    C91B C92B C93B C94B . . . . -51(2) ?
    C92B C93B C94B C95B . . . . 58(2) ?
    C93B C94B C95B C96B . . . . -63(2) ?
    C9 C91B C96B C95B . . . . -177.0(10)
                                      ?
    C92B C91B C96B C95B . . . . -55.0(10)
                                       ?
    C94B C95B C96B C91B . . . . 61.0(10)
                                      ?
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
    C8 H8 N3 2_655  .93 2.45 3.369(3) 171.4
