##############################################################################
###                                                                        ###
###        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_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Benzyl 2-amino-6-chloro-9H-purine-9-carboxylate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C13 H10 Cl N5 O2'
_chemical_formula_sum     'C13 H10 Cl N5 O2'
_chemical_formula_iupac     'C13 H10 Cl N5 O2'
_chemical_formula_weight     303.71
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     9.2724(5)
_cell_length_b     11.7943(6)
_cell_length_c     24.4404(11)
_cell_angle_alpha     90.00
_cell_angle_beta     99.180(2)
_cell_angle_gamma     90.00
_cell_volume     2638.6(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     7840
_cell_measurement_theta_min     2.22
_cell_measurement_theta_max     27.39
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.16
_exptl_crystal_size_min     0.14
_exptl_crystal_density_diffrn     1.529
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1248
_exptl_absorpt_coefficient_mu     0.302
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.942
_exptl_absorpt_correction_T_max     0.959
_exptl_special_details
;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker--Nonius Apex2 CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     90190
_diffrn_reflns_av_R_equivalents     0.0496
_diffrn_reflns_av_sigmaI/netI     0.0308
_diffrn_reflns_theta_min     2.42
_diffrn_reflns_theta_max     28.23
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -32
_diffrn_reflns_limit_l_max     32
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_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     6497
_reflns_number_gt     5110
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0482
_refine_ls_R_factor_gt     0.0343
_refine_ls_wR_factor_gt     0.0883
_refine_ls_wR_factor_ref     0.0946
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_restrained_S_all     1.075
_refine_ls_number_reflns     6497
_refine_ls_number_parameters     440
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0493P)²+0.5642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.309
_refine_diff_density_min     -0.264
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2003)'
_computing_cell_refinement     'APEX2'
_computing_data_reduction     'APEX2'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1998)'
_computing_publication_material     'SHELXTL'
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
    N1A 0.61778(12) 0.60392(9) 0.27356(5) 0.0221(2) Uani d . 1 . . N
    C2A 0.68744(14) 0.68392(11) 0.30916(5) 0.0198(3) Uani d . 1 . . C
    N2A 0.79239(13) 0.74276(10) 0.29036(5) 0.0216(2) Uani d . 1 . . N
    H2A 0.8060(17) 0.7303(13) 0.2556(7) 0.026 Uiso d . 1 . . H
    H2B 0.8279(17) 0.8019(15) 0.3083(7) 0.026 Uiso d . 1 . . H
    N3A 0.66031(12) 0.70736(9) 0.36113(5) 0.0200(2) Uani d . 1 . . N
    C4A 0.55724(14) 0.64099(11) 0.37592(5) 0.0205(3) Uani d . 1 . . C
    C5A 0.47945(14) 0.55588(11) 0.34388(6) 0.0220(3) Uani d . 1 . . C
    C6A 0.51639(15) 0.54252(11) 0.29143(6) 0.0235(3) Uani d . 1 . . C
    Cl6A 0.42563(4) 0.44372(3) 0.246400(16) 0.03247(10) Uani d . 1 . . Cl
    N7A 0.38063(13) 0.50166(10) 0.37267(5) 0.0257(3) Uani d . 1 . . N
    C8A 0.39612(15) 0.55187(12) 0.42032(6) 0.0251(3) Uani d . 1 . . C
    H8A 0.3424(18) 0.5360(14) 0.4494(7) 0.030 Uiso d . 1 . . H
    N9A 0.50257(12) 0.63862(10) 0.42625(5) 0.0226(2) Uani d . 1 . . N
    C10A 0.53597(15) 0.71210(12) 0.47149(6) 0.0232(3) Uani d . 1 . . C
    O10A 0.62625(11) 0.78565(9) 0.47466(4) 0.0296(2) Uani d . 1 . . O
    O11A 0.45297(10) 0.68712(8) 0.50966(4) 0.0253(2) Uani d . 1 . . O
    C12A 0.46867(17) 0.76553(13) 0.55606(6) 0.0279(3) Uani d . 1 . . C
    H12A 0.5735(19) 0.7687(14) 0.5731(7) 0.033 Uiso d . 1 . . H
    H12B 0.4332(18) 0.8442(15) 0.5419(7) 0.033 Uiso d . 1 . . H
    C13A 0.37689(15) 0.72644(12) 0.59783(6) 0.0238(3) Uani d . 1 . . C
    C14A 0.39219(17) 0.78581(14) 0.64765(6) 0.0298(3) Uani d . 1 . . C
    H14A 0.4569(19) 0.8464(15) 0.6517(7) 0.036 Uiso d . 1 . . H
    C15A 0.31117(18) 0.75506(14) 0.68822(7) 0.0342(4) Uani d . 1 . . C
    H15A 0.3227(19) 0.7941(16) 0.7231(8) 0.041 Uiso d . 1 . . H
    C16A 0.21629(17) 0.66388(14) 0.68009(6) 0.0313(3) Uani d . 1 . . C
    H16A 0.1622(19) 0.6419(14) 0.7096(7) 0.038 Uiso d . 1 . . H
    C17A 0.20041(16) 0.60416(13) 0.63074(6) 0.0278(3) Uani d . 1 . . C
    H17A 0.1355(19) 0.5397(15) 0.6259(7) 0.033 Uiso d . 1 . . H
    C18A 0.28058(15) 0.63531(12) 0.58904(6) 0.0247(3) Uani d . 1 . . C
    H18A 0.2728(17) 0.5952(14) 0.5553(7) 0.030 Uiso d . 1 . . H
    N1B 0.89220(12) 0.97073(9) 0.34342(4) 0.0214(2) Uani d . 1 . . N
    C2B 0.87924(15) 0.99619(11) 0.39669(5) 0.0214(3) Uani d . 1 . . C
    N2B 0.79408(15) 0.92729(11) 0.42127(5) 0.0281(3) Uani d . 1 . . N
    H2C 0.7907(19) 0.9371(14) 0.4570(8) 0.034 Uiso d . 1 . . H
    H2D 0.7575(19) 0.8698(16) 0.4045(7) 0.034 Uiso d . 1 . . H
    N3B 0.94051(12) 1.08495(9) 0.42677(5) 0.0218(2) Uani d . 1 . . N
    C4B 1.01863(14) 1.15002(11) 0.39844(5) 0.0199(3) Uani d . 1 . . C
    C5B 1.04168(14) 1.13338(11) 0.34371(5) 0.0208(3) Uani d . 1 . . C
    C6B 0.97127(15) 1.03962(11) 0.31767(5) 0.0207(3) Uani d . 1 . . C
    Cl6B 0.97980(4) 1.01065(3) 0.248990(14) 0.02927(10) Uani d . 1 . . Cl
    N7B 1.12714(13) 1.21991(10) 0.32651(5) 0.0235(2) Uani d . 1 . . N
    C8B 1.15482(15) 1.28696(12) 0.36905(6) 0.0231(3) Uani d . 1 . . C
    H8B 1.2067(17) 1.3530(14) 0.3698(6) 0.028 Uiso d . 1 . . H
    N9B 1.09377(12) 1.25019(9) 0.41508(5) 0.0212(2) Uani d . 1 . . N
    C10B 1.09411(14) 1.31502(11) 0.46355(5) 0.0213(3) Uani d . 1 . . C
    O10B 1.15479(11) 1.40544(8) 0.47069(4) 0.0289(2) Uani d . 1 . . O
    O11B 1.01832(10) 1.26210(8) 0.49711(4) 0.0226(2) Uani d . 1 . . O
    C12B 1.00086(16) 1.31964(13) 0.54817(6) 0.0251(3) Uani d . 1 . . C
    H12C 1.0960(18) 1.3284(14) 0.5704(7) 0.030 Uiso d . 1 . . H
    H12D 0.9605(17) 1.3948(15) 0.5387(6) 0.028(4) Uiso d . 1 . . H
    C13B 0.89917(15) 1.24971(12) 0.57672(6) 0.0245(3) Uani d . 1 . . C
    C14B 0.87699(18) 1.28219(14) 0.62963(6) 0.0322(3) Uani d . 1 . . C
    H14B 0.9291(19) 1.3492(16) 0.6463(7) 0.039 Uiso d . 1 . . H
    C15B 0.7849(2) 1.22082(16) 0.65775(7) 0.0394(4) Uani d . 1 . . C
    H15B 0.773(2) 1.2449(16) 0.6929(8) 0.047 Uiso d . 1 . . H
    C16B 0.71261(19) 1.12573(17) 0.63370(7) 0.0411(4) Uani d . 1 . . C
    H16B 0.651(2) 1.0837(17) 0.6524(8) 0.049 Uiso d . 1 . . H
    C17B 0.73360(18) 1.09264(15) 0.58100(7) 0.0354(4) Uani d . 1 . . C
    H17B 0.682(2) 1.0251(16) 0.5640(8) 0.043 Uiso d . 1 . . H
    C18B 0.82698(16) 1.15414(13) 0.55256(6) 0.0278(3) Uani d . 1 . . C
    H18B 0.8412(18) 1.1321(14) 0.5157(7) 0.033 Uiso d . 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
    N1A C6A . 1.3153(18) ?
    N1A C2A . 1.3730(17) ?
    C2A N2A . 1.3350(17) ?
    C2A N3A . 1.3620(17) ?
    N2A H2A . 0.890(17) ?
    N2A H2B . 0.861(17) ?
    N3A C4A . 1.3292(17) ?
    C4A C5A . 1.4003(18) ?
    C4A N9A . 1.4036(17) ?
    C5A C6A . 1.388(2) ?
    C5A N7A . 1.3962(17) ?
    C6A Cl6A . 1.7267(14) ?
    N7A C8A . 1.2940(19) ?
    C8A N9A . 1.4130(17) ?
    C8A H8A . 0.950(17) ?
    N9A C10A . 1.4000(18) ?
    C10A O10A . 1.1994(17) ?
    C10A O11A . 1.3336(16) ?
    O11A C12A . 1.4525(18) ?
    C12A C13A . 1.502(2) ?
    C12A H12A . 0.995(18) ?
    C12A H12B . 1.026(18) ?
    C13A C18A . 1.392(2) ?
    C13A C14A . 1.392(2) ?
    C14A C15A . 1.384(2) ?
    C14A H14A . 0.928(18) ?
    C15A C16A . 1.384(2) ?
    C15A H15A . 0.959(19) ?
    C16A C17A . 1.384(2) ?
    C16A H16A . 0.976(18) ?
    C17A C18A . 1.403(2) ?
    C17A H17A . 0.965(18) ?
    C18A H18A . 0.943(17) ?
    N1B C6B . 1.3195(17) ?
    N1B C2B . 1.3600(17) ?
    C2B N2B . 1.3403(17) ?
    C2B N3B . 1.3513(17) ?
    N2B H2C . 0.886(18) ?
    N2B H2D . 0.836(18) ?
    N3B C4B . 1.3240(17) ?
    C4B N9B . 1.3986(17) ?
    C4B C5B . 1.4017(18) ?
    C5B C6B . 1.3863(19) ?
    C5B N7B . 1.3973(17) ?
    C6B Cl6B . 1.7271(13) ?
    N7B C8B . 1.2988(18) ?
    C8B N9B . 1.4062(17) ?
    C8B H8B . 0.915(17) ?
    N9B C10B . 1.4095(17) ?
    C10B O10B . 1.2054(16) ?
    C10B O11B . 1.3192(16) ?
    O11B C12B . 1.4523(16) ?
    C12B C13B . 1.505(2) ?
    C12B H12C . 0.965(17) ?
    C12B H12D . 0.975(17) ?
    C13B C18B . 1.393(2) ?
    C13B C14B . 1.395(2) ?
    C14B C15B . 1.383(2) ?
    C14B H14B . 0.980(18) ?
    C15B C16B . 1.388(3) ?
    C15B H15B . 0.93(2) ?
    C16B C17B . 1.389(2) ?
    C16B H16B . 0.93(2) ?
    C17B C18B . 1.397(2) ?
    C17B H17B . 0.984(19) ?
    C18B H18B . 0.968(17) ?
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
    C6A N1A C2A . . 117.19(12) ?
    N2A C2A N3A . . 117.95(12) ?
    N2A C2A N1A . . 115.74(12) ?
    N3A C2A N1A . . 126.31(12) ?
    C2A N2A H2A . . 117.7(10) ?
    C2A N2A H2B . . 119.1(11) ?
    H2A N2A H2B . . 121.2(15) ?
    C4A N3A C2A . . 112.45(11) ?
    N3A C4A C5A . . 126.78(12) ?
    N3A C4A N9A . . 128.75(12) ?
    C5A C4A N9A . . 104.47(11) ?
    C6A C5A N7A . . 133.79(13) ?
    C6A C5A C4A . . 114.64(12) ?
    N7A C5A C4A . . 111.57(12) ?
    N1A C6A C5A . . 122.61(12) ?
    N1A C6A Cl6A . . 117.48(11) ?
    C5A C6A Cl6A . . 119.90(11) ?
    C8A N7A C5A . . 104.86(12) ?
    N7A C8A N9A . . 113.52(12) ?
    N7A C8A H8A . . 126.0(10) ?
    N9A C8A H8A . . 120.5(10) ?
    C10A N9A C4A . . 127.92(11) ?
    C10A N9A C8A . . 126.30(11) ?
    C4A N9A C8A . . 105.58(11) ?
    O10A C10A O11A . . 126.10(13) ?
    O10A C10A N9A . . 124.26(12) ?
    O11A C10A N9A . . 109.64(11) ?
    C10A O11A C12A . . 114.11(11) ?
    O11A C12A C13A . . 109.77(12) ?
    O11A C12A H12A . . 108.6(10) ?
    C13A C12A H12A . . 110.5(10) ?
    O11A C12A H12B . . 109.0(9) ?
    C13A C12A H12B . . 108.8(9) ?
    H12A C12A H12B . . 110.2(13) ?
    C18A C13A C14A . . 119.79(13) ?
    C18A C13A C12A . . 123.44(13) ?
    C14A C13A C12A . . 116.77(13) ?
    C15A C14A C13A . . 120.23(15) ?
    C15A C14A H14A . . 122.7(11) ?
    C13A C14A H14A . . 117.0(11) ?
    C16A C15A C14A . . 120.40(15) ?
    C16A C15A H15A . . 118.6(11) ?
    C14A C15A H15A . . 120.9(11) ?
    C15A C16A C17A . . 119.83(14) ?
    C15A C16A H16A . . 119.3(10) ?
    C17A C16A H16A . . 120.8(10) ?
    C16A C17A C18A . . 120.31(14) ?
    C16A C17A H17A . . 119.0(10) ?
    C18A C17A H17A . . 120.6(10) ?
    C13A C18A C17A . . 119.42(14) ?
    C13A C18A H18A . . 118.7(10) ?
    C17A C18A H18A . . 121.8(10) ?
    C6B N1B C2B . . 117.47(11) ?
    N2B C2B N3B . . 116.90(12) ?
    N2B C2B N1B . . 116.33(12) ?
    N3B C2B N1B . . 126.75(12) ?
    C2B N2B H2C . . 118.6(11) ?
    C2B N2B H2D . . 119.6(12) ?
    H2C N2B H2D . . 120.9(16) ?
    C4B N3B C2B . . 112.46(11) ?
    N3B C4B N9B . . 128.77(12) ?
    N3B C4B C5B . . 126.68(12) ?
    N9B C4B C5B . . 104.54(11) ?
    C6B C5B N7B . . 133.84(12) ?
    C6B C5B C4B . . 114.68(11) ?
    N7B C5B C4B . . 111.41(11) ?
    N1B C6B C5B . . 121.94(12) ?
    N1B C6B Cl6B . . 117.18(10) ?
    C5B C6B Cl6B . . 120.85(10) ?
    C8B N7B C5B . . 104.66(11) ?
    N7B C8B N9B . . 113.53(12) ?
    N7B C8B H8B . . 124.8(10) ?
    N9B C8B H8B . . 121.6(10) ?
    C4B N9B C8B . . 105.87(11) ?
    C4B N9B C10B . . 129.56(11) ?
    C8B N9B C10B . . 123.90(11) ?
    O10B C10B O11B . . 127.68(13) ?
    O10B C10B N9B . . 122.69(12) ?
    O11B C10B N9B . . 109.62(11) ?
    C10B O11B C12B . . 117.18(11) ?
    O11B C12B C13B . . 107.83(11) ?
    O11B C12B H12C . . 108.5(10) ?
    C13B C12B H12C . . 112.4(10) ?
    O11B C12B H12D . . 108.2(9) ?
    C13B C12B H12D . . 111.3(10) ?
    H12C C12B H12D . . 108.6(14) ?
    C18B C13B C14B . . 118.88(14) ?
    C18B C13B C12B . . 122.76(13) ?
    C14B C13B C12B . . 118.36(13) ?
    C15B C14B C13B . . 120.72(16) ?
    C15B C14B H14B . . 121.2(10) ?
    C13B C14B H14B . . 118.0(11) ?
    C14B C15B C16B . . 120.47(15) ?
    C14B C15B H15B . . 118.1(13) ?
    C16B C15B H15B . . 121.4(12) ?
    C15B C16B C17B . . 119.34(16) ?
    C15B C16B H16B . . 121.1(12) ?
    C17B C16B H16B . . 119.6(12) ?
    C16B C17B C18B . . 120.34(17) ?
    C16B C17B H17B . . 119.3(11) ?
    C18B C17B H17B . . 120.4(11) ?
    C13B C18B C17B . . 120.23(14) ?
    C13B C18B H18B . . 119.0(10) ?
    C17B C18B H18B . . 120.8(10) ?
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
    C6A N1A C2A N2A . . . . 178.30(12) ?
    C6A N1A C2A N3A . . . . -1.07(19) ?
    N2A C2A N3A C4A . . . . -177.89(12) ?
    N1A C2A N3A C4A . . . . 1.47(18) ?
    C2A N3A C4A C5A . . . . -0.68(19) ?
    C2A N3A C4A N9A . . . . 178.64(12) ?
    N3A C4A C5A C6A . . . . -0.4(2) ?
    N9A C4A C5A C6A . . . . -179.85(11) ?
    N3A C4A C5A N7A . . . . 179.15(12) ?
    N9A C4A C5A N7A . . . . -0.31(15) ?
    C2A N1A C6A C5A . . . . -0.22(19) ?
    C2A N1A C6A Cl6A . . . . 178.70(9) ?
    N7A C5A C6A N1A . . . . -178.53(14) ?
    C4A C5A C6A N1A . . . . 0.87(19) ?
    N7A C5A C6A Cl6A . . . . 2.6(2) ?
    C4A C5A C6A Cl6A . . . . -178.02(10) ?
    C6A C5A N7A C8A . . . . 179.87(15) ?
    C4A C5A N7A C8A . . . . 0.45(15) ?
    C5A N7A C8A N9A . . . . -0.41(16) ?
    N3A C4A N9A C10A . . . . 5.5(2) ?
    C5A C4A N9A C10A . . . . -175.06(13) ?
    N3A C4A N9A C8A . . . . -179.39(13) ?
    C5A C4A N9A C8A . . . . 0.06(14) ?
    N7A C8A N9A C10A . . . . 175.45(13) ?
    N7A C8A N9A C4A . . . . 0.23(16) ?
    C4A N9A C10A O10A . . . . -5.0(2) ?
    C8A N9A C10A O10A . . . . -179.14(14) ?
    C4A N9A C10A O11A . . . . 175.20(12) ?
    C8A N9A C10A O11A . . . . 1.04(19) ?
    O10A C10A O11A C12A . . . . 5.9(2) ?
    N9A C10A O11A C12A . . . . -174.26(11) ?
    C10A O11A C12A C13A . . . . -177.07(12) ?
    O11A C12A C13A C18A . . . . -6.4(2) ?
    O11A C12A C13A C14A . . . . 173.23(12) ?
    C18A C13A C14A C15A . . . . -0.5(2) ?
    C12A C13A C14A C15A . . . . 179.89(14) ?
    C13A C14A C15A C16A . . . . 1.2(2) ?
    C14A C15A C16A C17A . . . . -1.1(2) ?
    C15A C16A C17A C18A . . . . 0.3(2) ?
    C14A C13A C18A C17A . . . . -0.3(2) ?
    C12A C13A C18A C17A . . . . 179.33(14) ?
    C16A C17A C18A C13A . . . . 0.4(2) ?
    C6B N1B C2B N2B . . . . 177.65(12) ?
    C6B N1B C2B N3B . . . . -0.7(2) ?
    N2B C2B N3B C4B . . . . -177.94(13) ?
    N1B C2B N3B C4B . . . . 0.4(2) ?
    C2B N3B C4B N9B . . . . 177.97(13) ?
    C2B N3B C4B C5B . . . . -0.8(2) ?
    N3B C4B C5B C6B . . . . 1.4(2) ?
    N9B C4B C5B C6B . . . . -177.62(11) ?
    N3B C4B C5B N7B . . . . 178.68(13) ?
    N9B C4B C5B N7B . . . . -0.33(15) ?
    C2B N1B C6B C5B . . . . 1.3(2) ?
    C2B N1B C6B Cl6B . . . . -176.89(10) ?
    N7B C5B C6B N1B . . . . -178.12(14) ?
    C4B C5B C6B N1B . . . . -1.61(19) ?
    N7B C5B C6B Cl6B . . . . 0.0(2) ?
    C4B C5B C6B Cl6B . . . . 176.55(10) ?
    C6B C5B N7B C8B . . . . 176.41(15) ?
    C4B C5B N7B C8B . . . . -0.18(15) ?
    C5B N7B C8B N9B . . . . 0.65(16) ?
    N3B C4B N9B C8B . . . . -178.30(14) ?
    C5B C4B N9B C8B . . . . 0.67(14) ?
    N3B C4B N9B C10B . . . . -7.6(2) ?
    C5B C4B N9B C10B . . . . 171.37(13) ?
    N7B C8B N9B C4B . . . . -0.87(16) ?
    N7B C8B N9B C10B . . . . -172.23(12) ?
    C4B N9B C10B O10B . . . . -173.60(13) ?
    C8B N9B C10B O10B . . . . -4.4(2) ?
    C4B N9B C10B O11B . . . . 5.50(19) ?
    C8B N9B C10B O11B . . . . 174.71(12) ?
    O10B C10B O11B C12B . . . . 2.0(2) ?
    N9B C10B O11B C12B . . . . -177.00(11) ?
    C10B O11B C12B C13B . . . . 174.38(11) ?
    O11B C12B C13B C18B . . . . -6.13(18) ?
    O11B C12B C13B C14B . . . . 173.70(12) ?
    C18B C13B C14B C15B . . . . 0.0(2) ?
    C12B C13B C14B C15B . . . . -179.89(14) ?
    C13B C14B C15B C16B . . . . -0.1(2) ?
    C14B C15B C16B C17B . . . . 0.0(2) ?
    C15B C16B C17B C18B . . . . 0.3(2) ?
    C14B C13B C18B C17B . . . . 0.3(2) ?
    C12B C13B C18B C17B . . . . -179.87(14) ?
    C16B C17B C18B C13B . . . . -0.4(2) ?
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
    N2A H2A N7B 2_745 0.890(17) 2.197(17) 3.0771(17) 169.9(14)
    N2A H2B N1B . 0.861(17) 2.212(18) 3.0634(16) 169.9(15)
    N2B H2D N3A . 0.836(18) 2.302(19) 3.1378(17) 177.8(17)
    N2B H2D O10A . 0.836(18) 2.464(17) 2.7501(15) 101.1(13)
    N2B H2C O10A . 0.886(18) 2.432(17) 2.7501(15) 101.6(13)
    C8B H8B N7A 1_665 0.915(17) 2.375(17) 3.2779(18) 169.1(14)
data_global
_journal_date_recd_electronic     2004-12-08
_journal_date_accepted     2005-01-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      2
_journal_page_first     o486
_journal_page_last     o488
_journal_paper_category     EO
_publ_contact_author
;
        Dr G. M. Rosair
        Department of Chemistry
        Heriot-Watt University
        Riccarton
        Edinburgh EH14 4AS
        Scotland
;
_publ_contact_author_email     g.m.rosair@hw.ac.uk
_publ_contact_author_fax     '0131 451 3180'
_publ_contact_author_phone     '0131 451 8036'
_publ_section_title
;
Benzyl 2-amino-6-chloro-9H-purine-9-carboxylate
;
loop_
    _publ_author_name
    _publ_author_address
    'Adebambo, Kassim F.'
;
Chemistry
William Perkin Building
School of Engineering & Physical Sciences
Heriot--Watt University
Riccarton
Edinburgh EH14 4AS
Scotland
;
    'Howarth, Nicola'
;
Chemistry
William Perkin Building
School of Engineering & Physical Sciences
Heriot--Watt University
Riccarton
Edinburgh EH14 4AS
Scotland
;
    'Rosair, Georgina M.'
;
Chemistry
William Perkin Building
School of Engineering & Physical Sciences
Heriot--Watt University
Riccarton
Edinburgh EH14 4AS
Scotland
;
