##############################################################################
###                                                                        ###
###        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                #
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##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2006-06-15
_journal_date_accepted     2006-06-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      7
_journal_page_first     o3004
_journal_page_last     o3006
_journal_paper_category     EO
_journal_coeditor_code     CI2079
_publ_contact_author_name     'Liangce Rong'
_publ_contact_author_address
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
_publ_contact_author_email     lcrong2005@yahoo.com
_publ_contact_author_fax     86-516-83403163
_publ_contact_author_phone     86-516-83500349
_publ_section_title
;
2-Amino-5,6,7,8-tetrahydro-4-p-tolylnaphthalene-1,3-dicarbonitrile
;
loop_
    _publ_author_name
    _publ_author_address
    'Liang-Ce Rong'
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
    'Xiao-Yue Li'
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
    'Hai-Ying Wang'
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
    'Chang-Sheng Yao'
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
    'Da-Qing Shi'
;
Department of Chemistry
Xuzhou Normal University
Xuzhou 221116
People's Republic of China
;
data_I
_chemical_name_systematic
;
2-amino-5,6,7,8-tetrahydro-4-p-tolylnaphthalene-1,3-dicarbonitrile
;
_chemical_name_common     ?
_chemical_formula_moiety     'C19 H17 N3'
_chemical_formula_sum     'C19 H17 N3'
_chemical_formula_iupac     'C19 H17 N3'
_chemical_formula_weight     287.36
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     22.837(6)
_cell_length_b     7.906(2)
_cell_length_c     17.920(4)
_cell_angle_alpha     90.00
_cell_angle_beta     105.955(5)
_cell_angle_gamma     90.00
_cell_volume     3110.7(14)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     1184
_cell_measurement_theta_min     2.74
_cell_measurement_theta_max     21.33
_cell_measurement_temperature     294(2)
_exptl_crystal_description     Plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.24
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.08
_exptl_crystal_density_diffrn     1.227
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1216
_exptl_absorpt_coefficient_mu     0.074
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.972
_exptl_absorpt_correction_T_max     0.994
_exptl_special_details
;
;
_diffrn_ambient_temperature     294(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 SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7651
_diffrn_reflns_av_R_equivalents     0.0465
_diffrn_reflns_av_sigmaI/netI     0.0543
_diffrn_reflns_theta_min     2.36
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -27
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_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     2752
_reflns_number_gt     1327
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1233
_refine_ls_R_factor_gt     0.0489
_refine_ls_wR_factor_gt     0.1177
_refine_ls_wR_factor_ref     0.1572
_refine_ls_goodness_of_fit_ref     0.998
_refine_ls_restrained_S_all     1.001
_refine_ls_number_reflns     2752
_refine_ls_number_parameters     227
_refine_ls_number_restraints     10
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0708P)²+0.4798P] 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     0.186
_refine_diff_density_min     -0.159
_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'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1999)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1999)'
_computing_publication_material     'SHELXTL'
loop_
    _atom_site_type_symbol
    _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
    N N1 0.23869(12) 0.3183(4) 0.07116(14) 0.0797(9) Uani d . 1 . .
    N N2 0.11484(13) 0.2528(3) -0.10063(15) 0.0593(7) Uani d . 1 . .
    N N3 -0.04379(11) 0.2146(3) -0.19567(14) 0.0757(8) Uani d . 1 . .
    C C1 0.09492(11) 0.2774(3) 0.09710(13) 0.0434(7) Uani d . 1 . .
    C C2 0.12202(11) 0.2754(3) 0.03559(14) 0.0452(7) Uani d . 1 . .
    C C3 0.08756(11) 0.2571(3) -0.04203(14) 0.0442(7) Uani d . 1 . .
    C C4 0.02418(11) 0.2435(3) -0.05495(14) 0.0443(7) Uani d . 1 . .
    C C5 -0.00350(11) 0.2471(3) 0.00609(14) 0.0417(6) Uani d . 1 A .
    C C6 -0.07189(11) 0.2307(4) -0.01321(14) 0.0546(8) Uani d D 1 . .
    H H6A -0.0847 0.1388 -0.0499 0.065 Uiso calc PR 0.487(10) A 1
    H H6B -0.0902 0.3340 -0.0384 0.065 Uiso calc PR 0.487(10) A 1
    H H6C -0.0828 0.1162 -0.0288 0.065 Uiso d PR 0.513(10) A 2
    H H6D -0.0900 0.3027 -0.0566 0.065 Uiso d PR 0.513(10) A 2
    C C7 -0.0959(4) 0.1977(13) 0.0569(4) 0.057(3) Uani d PD 0.487(10) A 1
    H H7A -0.0894 0.0800 0.0722 0.068 Uiso calc PR 0.487(10) A 1
    H H7B -0.1393 0.2200 0.0433 0.068 Uiso calc PR 0.487(10) A 1
    C C8 -0.0632(3) 0.3113(12) 0.1251(4) 0.054(2) Uani d PD 0.487(10) A 1
    H H8A -0.0687 0.4291 0.1096 0.065 Uiso calc PR 0.487(10) A 1
    H H8B -0.0804 0.2941 0.1683 0.065 Uiso calc PR 0.487(10) A 1
    C C7' -0.0985(3) 0.2749(13) 0.0529(4) 0.053(3) Uani d PD 0.513(10) A 2
    H H7'A -0.1399 0.2332 0.0412 0.063 Uiso calc PR 0.513(10) A 2
    H H7'B -0.0996 0.3969 0.0581 0.063 Uiso calc PR 0.513(10) A 2
    C C8' -0.0611(3) 0.1983(14) 0.1292(3) 0.058(2) Uani d PD 0.513(10) A 2
    H H8'A -0.0600 0.0762 0.1244 0.069 Uiso calc PR 0.513(10) A 2
    H H8'B -0.0798 0.2252 0.1702 0.069 Uiso calc PR 0.513(10) A 2
    C C9 0.00368(11) 0.2690(4) 0.14959(15) 0.0557(8) Uani d D 1 . .
    H H9A 0.0092 0.1600 0.1754 0.067 Uiso calc PR 0.487(10) A 1
    H H9B 0.0249 0.3529 0.1868 0.067 Uiso calc PR 0.487(10) A 1
    H H9C 0.0031 0.3853 0.1666 0.067 Uiso d PR 0.513(10) A 2
    H H9D 0.0289 0.2045 0.1925 0.067 Uiso d PR 0.513(10) A 2
    C C10 0.03186(11) 0.2633(3) 0.08256(13) 0.0437(7) Uani d . 1 A .
    C C11 0.18703(13) 0.2987(4) 0.05462(15) 0.0553(8) Uani d . 1 . .
    C C12 -0.01342(12) 0.2273(4) -0.13334(17) 0.0529(7) Uani d . 1 . .
    C C13 0.13542(11) 0.2928(4) 0.17762(14) 0.0460(7) Uani d . 1 . .
    C C14 0.15436(12) 0.4482(4) 0.20935(15) 0.0609(8) Uani d . 1 . .
    H H14A 0.1402 0.5457 0.1811 0.073 Uiso calc R 1 . .
    C C15 0.19417(12) 0.4616(4) 0.28271(15) 0.0670(9) Uani d . 1 . .
    H H15A 0.2066 0.5681 0.3030 0.080 Uiso calc R 1 . .
    C C16 0.21563(12) 0.3209(5) 0.32594(15) 0.0593(8) Uani d . 1 . .
    C C17 0.19562(13) 0.1659(5) 0.29469(17) 0.0674(9) Uani d . 1 . .
    H H17A 0.2092 0.0687 0.3235 0.081 Uiso calc R 1 . .
    C C18 0.15580(12) 0.1509(4) 0.22148(16) 0.0616(8) Uani d . 1 . .
    H H18A 0.1427 0.0445 0.2018 0.074 Uiso calc R 1 . .
    C C19 0.26099(14) 0.3362(5) 0.40513(16) 0.0956(13) Uani d . 1 . .
    H H19A 0.2694 0.2259 0.4281 0.143 Uiso calc R 1 . .
    H H19B 0.2443 0.4068 0.4378 0.143 Uiso calc R 1 . .
    H H19C 0.2980 0.3854 0.3998 0.143 Uiso calc R 1 . .
    H H2A 0.0927(12) 0.237(3) -0.1470(15) 0.048(8) Uiso d . 1 . .
    H H2B 0.1591(19) 0.246(4) -0.091(2) 0.117(14) Uiso d . 1 . .
_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 C11 . 1.145(3) ?
    N2 C3 . 1.361(3) ?
    N2 H2A . 0.85(3) ?
    N2 H2B . 0.98(4) ?
    N3 C12 . 1.146(3) ?
    C1 C10 . 1.396(3) ?
    C1 C2 . 1.405(3) ?
    C1 C13 . 1.489(3) ?
    C2 C3 . 1.405(3) ?
    C2 C11 . 1.441(4) ?
    C3 C4 . 1.406(3) ?
    C4 C5 . 1.406(3) ?
    C4 C12 . 1.437(4) ?
    C5 C10 . 1.392(3) ?
    C5 C6 . 1.509(3) ?
    C6 C7' . 1.512(7) ?
    C6 C7 . 1.525(8) ?
    C6 H6A . 0.97 ?
    C6 H6B . 0.97 ?
    C6 H6C . 0.96 ?
    C6 H6D . 0.96 ?
    C7 C8 . 1.534(8) ?
    C7 H7A . 0.97 ?
    C7 H7B . 0.97 ?
    C8 C9 . 1.506(6) ?
    C8 H8A . 0.97 ?
    C8 H8B . 0.97 ?
    C7' C8' . 1.524(8) ?
    C7' H7'A . 0.97 ?
    C7' H7'B . 0.97 ?
    C8' C9 . 1.529(6) ?
    C8' H8'A . 0.97 ?
    C8' H8'B . 0.97 ?
    C9 C10 . 1.511(4) ?
    C9 H9A . 0.97 ?
    C9 H9B . 0.97 ?
    C9 H9C . 0.97 ?
    C9 H9D . 0.97 ?
    C13 C14 . 1.373(4) ?
    C13 C18 . 1.375(4) ?
    C14 C15 . 1.382(3) ?
    C14 H14A . 0.93 ?
    C15 C16 . 1.367(4) ?
    C15 H15A . 0.93 ?
    C16 C17 . 1.372(4) ?
    C16 C19 . 1.514(4) ?
    C17 C18 . 1.381(4) ?
    C17 H17A . 0.93 ?
    C18 H18A . 0.93 ?
    C19 H19A . 0.96 ?
    C19 H19B . 0.96 ?
    C19 H19C . 0.96 ?
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
    C3 N2 H2A . . 118.7(18) ?
    C3 N2 H2B . . 122(2) ?
    H2A N2 H2B . . 118(3) ?
    C10 C1 C2 . . 120.5(2) ?
    C10 C1 C13 . . 121.4(2) ?
    C2 C1 C13 . . 118.1(2) ?
    C3 C2 C1 . . 122.0(2) ?
    C3 C2 C11 . . 120.5(2) ?
    C1 C2 C11 . . 117.4(2) ?
    N2 C3 C2 . . 121.1(2) ?
    N2 C3 C4 . . 122.7(2) ?
    C2 C3 C4 . . 116.3(2) ?
    C3 C4 C5 . . 122.2(2) ?
    C3 C4 C12 . . 118.7(2) ?
    C5 C4 C12 . . 119.1(2) ?
    C10 C5 C4 . . 120.3(2) ?
    C10 C5 C6 . . 121.1(2) ?
    C4 C5 C6 . . 118.6(2) ?
    C5 C6 C7' . . 114.4(3) ?
    C5 C6 C7 . . 114.2(4) ?
    C5 C6 H6A . . 108.7 ?
    C7 C6 H6A . . 108.7 ?
    C5 C6 H6B . . 108.7 ?
    C7 C6 H6B . . 108.7 ?
    H6A C6 H6B . . 107.6 ?
    C5 C6 H6C . . 108.5 ?
    C7' C6 H6C . . 108.5 ?
    C5 C6 H6D . . 108.8 ?
    C7' C6 H6D . . 108.7 ?
    H6C C6 H6D . . 107.7 ?
    C6 C7 C8 . . 110.5(6) ?
    C6 C7 H7A . . 109.6 ?
    C8 C7 H7A . . 109.6 ?
    C6 C7 H7B . . 109.6 ?
    C8 C7 H7B . . 109.6 ?
    H7A C7 H7B . . 108.1 ?
    C9 C8 C7 . . 109.6(7) ?
    C9 C8 H8A . . 109.8 ?
    C7 C8 H8A . . 109.8 ?
    C9 C8 H8B . . 109.8 ?
    C7 C8 H8B . . 109.8 ?
    H8A C8 H8B . . 108.2 ?
    C6 C7' C8' . . 111.4(6) ?
    C6 C7' H7'A . . 109.3 ?
    C8' C7' H7'A . . 109.3 ?
    C6 C7' H7'B . . 109.3 ?
    C8' C7' H7'B . . 109.3 ?
    H7'A C7' H7'B . . 108.0 ?
    C7' C8' C9 . . 109.6(6) ?
    C7' C8' H8'A . . 109.7 ?
    C9 C8' H8'A . . 109.7 ?
    C7' C8' H8'B . . 109.7 ?
    C9 C8' H8'B . . 109.7 ?
    H8'A C8' H8'B . . 108.2 ?
    C8 C9 C10 . . 113.2(3) ?
    C10 C9 C8' . . 113.2(3) ?
    C8 C9 H9A . . 108.9 ?
    C10 C9 H9A . . 108.9 ?
    C8 C9 H9B . . 108.9 ?
    C10 C9 H9B . . 108.9 ?
    C8' C9 H9B . . 133.1 ?
    H9A C9 H9B . . 107.8 ?
    C10 C9 H9C . . 108.9 ?
    C8' C9 H9C . . 109.0 ?
    H9A C9 H9C . . 134.7 ?
    C8 C9 H9D . . 133.0 ?
    C10 C9 H9D . . 108.9 ?
    C8' C9 H9D . . 108.8 ?
    H9C C9 H9D . . 107.8 ?
    C5 C10 C1 . . 118.7(2) ?
    C5 C10 C9 . . 121.8(2) ?
    C1 C10 C9 . . 119.5(2) ?
    N1 C11 C2 . . 178.7(3) ?
    N3 C12 C4 . . 179.5(3) ?
    C14 C13 C18 . . 118.3(2) ?
    C14 C13 C1 . . 121.0(2) ?
    C18 C13 C1 . . 120.6(3) ?
    C13 C14 C15 . . 120.8(3) ?
    C13 C14 H14A . . 119.6 ?
    C15 C14 H14A . . 119.6 ?
    C16 C15 C14 . . 121.1(3) ?
    C16 C15 H15A . . 119.4 ?
    C14 C15 H15A . . 119.4 ?
    C15 C16 C17 . . 117.9(3) ?
    C15 C16 C19 . . 120.8(3) ?
    C17 C16 C19 . . 121.2(3) ?
    C16 C17 C18 . . 121.5(3) ?
    C16 C17 H17A . . 119.2 ?
    C18 C17 H17A . . 119.2 ?
    C13 C18 C17 . . 120.3(3) ?
    C13 C18 H18A . . 119.9 ?
    C17 C18 H18A . . 119.9 ?
    C16 C19 H19A . . 109.5 ?
    C16 C19 H19B . . 109.5 ?
    H19A C19 H19B . . 109.5 ?
    C16 C19 H19C . . 109.5 ?
    H19A C19 H19C . . 109.5 ?
    H19B C19 H19C . . 109.5 ?
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
    C10 C1 C2 C3 . . . . -0.9(4) ?
    C13 C1 C2 C3 . . . . 178.4(3) ?
    C10 C1 C2 C11 . . . . 177.1(2) ?
    C13 C1 C2 C11 . . . . -3.6(4) ?
    C1 C2 C3 N2 . . . . -178.9(2) ?
    C11 C2 C3 N2 . . . . 3.2(4) ?
    C1 C2 C3 C4 . . . . 0.9(4) ?
    C11 C2 C3 C4 . . . . -177.0(2) ?
    N2 C3 C4 C5 . . . . 179.6(2) ?
    C2 C3 C4 C5 . . . . -0.2(4) ?
    N2 C3 C4 C12 . . . . -1.2(4) ?
    C2 C3 C4 C12 . . . . 179.0(2) ?
    C3 C4 C5 C10 . . . . -0.5(4) ?
    C12 C4 C5 C10 . . . . -179.8(2) ?
    C3 C4 C5 C6 . . . . -179.7(2) ?
    C12 C4 C5 C6 . . . . 1.1(3) ?
    C10 C5 C6 C7' . . . . 13.9(5) ?
    C4 C5 C6 C7' . . . . -167.0(5) ?
    C10 C5 C6 C7 . . . . -11.8(6) ?
    C4 C5 C6 C7 . . . . 167.4(5) ?
    C5 C6 C7 C8 . . . . 43.3(10) ?
    C7' C6 C7 C8 . . . . -52.7(10) ?
    C6 C7 C8 C9 . . . . -62.8(11) ?
    C5 C6 C7' C8' . . . . -43.9(10) ?
    C7 C6 C7' C8' . . . . 50.8(10) ?
    C6 C7' C8' C9 . . . . 61.3(11) ?
    C7 C8 C9 C10 . . . . 49.5(9) ?
    C7 C8 C9 C8' . . . . -48.1(7) ?
    C7' C8' C9 C8 . . . . 49.5(7) ?
    C7' C8' C9 C10 . . . . -48.1(9) ?
    C4 C5 C10 C1 . . . . 0.6(4) ?
    C6 C5 C10 C1 . . . . 179.8(2) ?
    C4 C5 C10 C9 . . . . 179.5(2) ?
    C6 C5 C10 C9 . . . . -1.3(4) ?
    C2 C1 C10 C5 . . . . 0.1(4) ?
    C13 C1 C10 C5 . . . . -179.2(2) ?
    C2 C1 C10 C9 . . . . -178.9(2) ?
    C13 C1 C10 C9 . . . . 1.9(4) ?
    C8 C9 C10 C5 . . . . -18.3(5) ?
    C8' C9 C10 C5 . . . . 19.1(5) ?
    C8 C9 C10 C1 . . . . 160.5(5) ?
    C8' C9 C10 C1 . . . . -162.0(5) ?
    C10 C1 C13 C14 . . . . -95.6(3) ?
    C2 C1 C13 C14 . . . . 85.1(3) ?
    C10 C1 C13 C18 . . . . 85.7(3) ?
    C2 C1 C13 C18 . . . . -93.5(3) ?
    C18 C13 C14 C15 . . . . 1.7(4) ?
    C1 C13 C14 C15 . . . . -177.0(2) ?
    C13 C14 C15 C16 . . . . -0.3(4) ?
    C14 C15 C16 C17 . . . . -1.0(4) ?
    C14 C15 C16 C19 . . . . 177.8(2) ?
    C15 C16 C17 C18 . . . . 1.0(4) ?
    C19 C16 C17 C18 . . . . -177.9(3) ?
    C14 C13 C18 C17 . . . . -1.7(4) ?
    C1 C13 C18 C17 . . . . 176.9(2) ?
    C16 C17 C18 C13 . . . . 0.4(4) ?
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
    N2 H2B N1 7 0.98(4) 2.32(4) 3.288(4) 171(3)
