#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/27/2202725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202725
loop_
_publ_author_name
'Daqing Shi'
'Juxian Wang'
'Chunling Shi'
'Liangce Rong'
'Xiangshan Wang'
'Hongwen Hu'
_publ_section_title
;
 8,9-Diphenylimidazo[1,2-c]quinazoline
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1846
_journal_page_last               o1848
_journal_paper_doi               10.1107/S1600536803024267
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H15 N3'
_chemical_formula_moiety         'C22 H15 N3'
_chemical_formula_sum            'C22 H15 N3'
_chemical_formula_weight         321.37
_chemical_melting_point          467.0(10)
_chemical_name_systematic
;
8,9-diphenylimidazo[1,2-c]quinazoline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.262(2)
_cell_length_b                   10.8140(10)
_cell_length_c                   23.462(4)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      13.43
_cell_measurement_theta_min      3.10
_cell_volume                     3328.7(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6709
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        1.45
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.138
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0408P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                2804
_reflns_number_total             5856
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6132.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '466-468' was changed to '467.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '466-468' was changed to '467.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3328.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202725
_cod_database_fobs_code          2202725
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'
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 0.09817(13) 1.01090(15) 0.62894(7) 0.0445(5) Uani d . 1 . . N
N2 0.15065(13) 0.82854(15) 0.59964(7) 0.0424(5) Uani d . 1 . . N
N3 0.15915(14) 0.63997(16) 0.64961(8) 0.0534(5) Uani d . 1 . . N
C1 0.12270(16) 0.7002(2) 0.69491(10) 0.0472(6) Uani d . 1 . . C
C2 0.10956(17) 0.6314(2) 0.74374(10) 0.0588(7) Uani d . 1 . . C
H2 0.1246 0.5473 0.7451 0.071 Uiso calc R 1 . . H
C3 0.07475(19) 0.6869(2) 0.78952(10) 0.0646(7) Uani d . 1 . . C
H3 0.0653 0.6401 0.8216 0.077 Uiso calc R 1 . . H
C4 0.05334(18) 0.8130(2) 0.78843(10) 0.0626(7) Uani d . 1 . . C
H4 0.0301 0.8501 0.8198 0.075 Uiso calc R 1 . . H
C5 0.06642(16) 0.8825(2) 0.74135(9) 0.0535(6) Uani d . 1 . . C
H5 0.0529 0.9669 0.7410 0.064 Uiso calc R 1 . . H
C6 0.10001(15) 0.8271(2) 0.69384(9) 0.0440(6) Uani d . 1 . . C
C7 0.11382(15) 0.89340(19) 0.64291(9) 0.0411(5) Uani d . 1 . . C
C8 0.17297(16) 0.70385(19) 0.60530(10) 0.0504(6) Uani d . 1 . . C
H8 0.1993 0.6643 0.5755 0.060 Uiso calc R 1 . . H
C9 0.16099(15) 0.91233(19) 0.55547(8) 0.0413(5) Uani d . 1 . . C
C10 0.12703(15) 1.02286(18) 0.57452(8) 0.0405(5) Uani d . 1 . . C
C11 0.11670(15) 1.14394(18) 0.54554(9) 0.0420(5) Uani d . 1 . . C
C12 0.10640(17) 1.1550(2) 0.48587(10) 0.0565(7) Uani d . 1 . . C
H12 0.1059 1.0847 0.4631 0.068 Uiso calc R 1 . . H
C13 0.09686(19) 1.2707(2) 0.46049(11) 0.0677(7) Uani d . 1 . . C
H13 0.0921 1.2775 0.4207 0.081 Uiso calc R 1 . . H
C14 0.09438(18) 1.3758(2) 0.49336(12) 0.0676(7) Uani d . 1 . . C
H14 0.0879 1.4532 0.4759 0.081 Uiso calc R 1 . . H
C15 0.10155(17) 1.3656(2) 0.55224(12) 0.0616(7) Uani d . 1 . . C
H15 0.0989 1.4360 0.5747 0.074 Uiso calc R 1 . . H
C16 0.11271(16) 1.25084(19) 0.57781(9) 0.0494(6) Uani d . 1 . . C
H16 0.1177 1.2449 0.6177 0.059 Uiso calc R 1 . . H
C17 0.20703(16) 0.87552(19) 0.50465(8) 0.0428(5) Uani d . 1 . . C
C18 0.29418(17) 0.9354(2) 0.49284(9) 0.0521(6) Uani d . 1 . . C
H18 0.3225 0.9987 0.5169 0.062 Uiso calc R 1 . . H
C19 0.3391(2) 0.9017(2) 0.44576(10) 0.0678(8) Uani d . 1 . . C
H19 0.3971 0.9426 0.4378 0.081 Uiso calc R 1 . . H
C20 0.2979(3) 0.8076(3) 0.41067(11) 0.0802(9) Uani d . 1 . . C
H20 0.3280 0.7851 0.3788 0.096 Uiso calc R 1 . . H
C21 0.2129(2) 0.7467(2) 0.42211(10) 0.0762(9) Uani d . 1 . . C
H21 0.1864 0.6820 0.3984 0.091 Uiso calc R 1 . . H
C22 0.16606(18) 0.7805(2) 0.46868(9) 0.0584(6) Uani d . 1 . . C
H22 0.1074 0.7399 0.4759 0.070 Uiso calc R 1 . . H
N1' 0.40582(13) 0.12548(15) 0.60705(7) 0.0438(5) Uani d . 1 . . N
N2' 0.35495(12) 0.31016(15) 0.63417(7) 0.0405(4) Uani d . 1 . . N
N3' 0.33677(14) 0.49298(16) 0.57947(8) 0.0585(5) Uani d . 1 . . N
C1' 0.36842(16) 0.4280(2) 0.53372(10) 0.0513(6) Uani d . 1 . . C
C2' 0.36893(19) 0.4906(2) 0.48170(11) 0.0714(8) Uani d . 1 . . C
H2' 0.3506 0.5736 0.4787 0.086 Uiso calc R 1 . . H
C3' 0.3963(2) 0.4301(3) 0.43536(11) 0.0820(9) Uani d . 1 . . C
H3' 0.3956 0.4720 0.4007 0.098 Uiso calc R 1 . . H
C4' 0.4254(2) 0.3062(3) 0.43931(11) 0.0723(8) Uani d . 1 . . C
H4' 0.4443 0.2662 0.4074 0.087 Uiso calc R 1 . . H
C5' 0.42624(17) 0.2435(2) 0.49000(9) 0.0583(6) Uani d . 1 . . C
H5' 0.4464 0.1611 0.4927 0.070 Uiso calc R 1 . . H
C6' 0.39694(16) 0.3031(2) 0.53766(9) 0.0462(6) Uani d . 1 . . C
C7' 0.38985(15) 0.2416(2) 0.59102(8) 0.0410(5) Uani d . 1 . . C
C8' 0.32979(16) 0.4338(2) 0.62612(10) 0.0520(6) Uani d . 1 . . C
H8' 0.3066 0.4762 0.6561 0.062 Uiso calc R 1 . . H
C9' 0.34543(15) 0.22973(18) 0.67948(8) 0.0388(5) Uani d . 1 . . C
C10' 0.37805(15) 0.11753(18) 0.66199(8) 0.0399(5) Uani d . 1 . . C
C11' 0.38588(16) -0.00260(19) 0.69202(9) 0.0429(5) Uani d . 1 . . C
C12' 0.38904(17) -0.0123(2) 0.75154(9) 0.0582(7) Uani d . 1 . . C
H12' 0.3883 0.0590 0.7737 0.070 Uiso calc R 1 . . H
C13' 0.3932(2) -0.1261(2) 0.77775(11) 0.0724(8) Uani d . 1 . . C
H13' 0.3938 -0.1310 0.8174 0.087 Uiso calc R 1 . . H
C14' 0.39634(18) -0.2330(2) 0.74614(12) 0.0676(7) Uani d . 1 . . C
H14' 0.3990 -0.3097 0.7642 0.081 Uiso calc R 1 . . H
C15' 0.39547(18) -0.2250(2) 0.68757(11) 0.0617(7) Uani d . 1 . . C
H15' 0.3982 -0.2967 0.6659 0.074 Uiso calc R 1 . . H
C16' 0.39048(16) -0.11062(19) 0.66061(9) 0.0496(6) Uani d . 1 . . C
H16' 0.3902 -0.1062 0.6210 0.059 Uiso calc R 1 . . H
C17' 0.30408(16) 0.27214(19) 0.73127(8) 0.0410(5) Uani d . 1 . . C
C18' 0.21965(17) 0.2149(2) 0.74781(9) 0.0545(6) Uani d . 1 . . C
H18' 0.1875 0.1512 0.7254 0.065 Uiso calc R 1 . . H
C19' 0.18269(19) 0.2514(2) 0.79721(10) 0.0665(7) Uani d . 1 . . C
H19' 0.1269 0.2109 0.8084 0.080 Uiso calc R 1 . . H
C20' 0.2280(2) 0.3473(3) 0.82984(11) 0.0722(8) Uani d . 1 . . C
H20' 0.2025 0.3721 0.8629 0.087 Uiso calc R 1 . . H
C21' 0.3107(2) 0.4062(2) 0.81356(10) 0.0689(7) Uani d . 1 . . C
H21' 0.3410 0.4716 0.8354 0.083 Uiso calc R 1 . . H
C22' 0.34926(17) 0.3685(2) 0.76463(9) 0.0536(6) Uani d . 1 . . C
H22' 0.4059 0.4082 0.7541 0.064 Uiso calc R 1 . . H
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C7 N1 C10 105.23(16) y
C7 N2 C8 121.24(19) y
C7 N2 C9 107.41(16) y
C8 N2 C9 131.32(18) y
C8 N3 C1 118.26(18) y
N3 C1 C2 118.4(2) y
N3 C1 C6 122.7(2) y
C2 C1 C6 118.9(2) ?
C3 C2 C1 120.5(2) ?
C3 C2 H2 119.8 ?
C1 C2 H2 119.8 ?
C2 C3 C4 120.4(2) ?
C2 C3 H3 119.8 ?
C4 C3 H3 119.8 ?
C5 C4 C3 120.2(2) ?
C5 C4 H4 119.9 ?
C3 C4 H4 119.9 ?
C4 C5 C6 120.2(2) ?
C4 C5 H5 119.9 ?
C6 C5 H5 119.9 ?
C5 C6 C1 119.9(2) ?
C5 C6 C7 123.2(2) ?
C1 C6 C7 116.9(2) ?
N1 C7 N2 111.46(18) y
N1 C7 C6 130.98(19) y
N2 C7 C6 117.55(18) y
N3 C8 N2 123.3(2) y
N3 C8 H8 118.4 ?
N2 C8 H8 118.4 ?
C10 C9 N2 104.49(16) y
C10 C9 C17 133.86(19) ?
N2 C9 C17 121.50(18) y
C9 C10 N1 111.38(17) y
C9 C10 C11 129.48(18) ?
N1 C10 C11 119.13(18) y
C16 C11 C12 118.1(2) ?
C16 C11 C10 119.83(19) ?
C12 C11 C10 122.01(19) ?
C13 C12 C11 120.0(2) ?
C13 C12 H12 120.0 ?
C11 C12 H12 120.0 ?
C14 C13 C12 120.9(2) ?
C14 C13 H13 119.5 ?
C12 C13 H13 119.5 ?
C15 C14 C13 119.5(2) ?
C15 C14 H14 120.3 ?
C13 C14 H14 120.3 ?
C14 C15 C16 119.8(2) ?
C14 C15 H15 120.1 ?
C16 C15 H15 120.1 ?
C15 C16 C11 121.6(2) ?
C15 C16 H16 119.2 ?
C11 C16 H16 119.2 ?
C18 C17 C22 119.2(2) ?
C18 C17 C9 119.46(19) ?
C22 C17 C9 121.4(2) ?
C19 C18 C17 120.4(2) ?
C19 C18 H18 119.8 ?
C17 C18 H18 119.8 ?
C20 C19 C18 119.7(3) ?
C20 C19 H19 120.1 ?
C18 C19 H19 120.1 ?
C21 C20 C19 120.6(2) ?
C21 C20 H20 119.7 ?
C19 C20 H20 119.7 ?
C20 C21 C22 120.4(2) ?
C20 C21 H21 119.8 ?
C22 C21 H21 119.8 ?
C21 C22 C17 119.7(2) ?
C21 C22 H22 120.2 ?
C17 C22 H22 120.2 ?
C7' N1' C10' 105.62(16) ?
C8' N2' C7' 121.04(18) ?
C8' N2' C9' 131.30(18) ?
C7' N2' C9' 107.49(16) ?
C8' N3' C1' 118.11(19) ?
C2' C1' N3' 117.9(2) ?
C2' C1' C6' 119.3(2) ?
N3' C1' C6' 122.8(2) ?
C3' C2' C1' 120.0(2) ?
C3' C2' H2' 120.0 ?
C1' C2' H2' 120.0 ?
C2' C3' C4' 120.8(2) ?
C2' C3' H3' 119.6 ?
C4' C3' H3' 119.6 ?
C5' C4' C3' 120.1(3) ?
C5' C4' H4' 120.0 ?
C3' C4' H4' 120.0 ?
C4' C5' C6' 120.0(2) ?
C4' C5' H5' 120.0 ?
C6' C5' H5' 120.0 ?
C5' C6' C1' 119.8(2) ?
C5' C6' C7' 123.2(2) ?
C1' C6' C7' 116.9(2) ?
N1' C7' N2' 110.92(17) ?
N1' C7' C6' 131.5(2) ?
N2' C7' C6' 117.48(19) ?
N3' C8' N2' 123.5(2) ?
N3' C8' H8' 118.2 ?
N2' C8' H8' 118.2 ?
C10' C9' N2' 104.84(16) ?
C10' C9' C17' 133.81(19) ?
N2' C9' C17' 121.31(18) ?
C9' C10' N1' 111.09(17) ?
C9' C10' C11' 129.79(18) ?
N1' C10' C11' 119.11(17) ?
C16' C11' C12' 118.1(2) ?
C16' C11' C10' 119.58(19) ?
C12' C11' C10' 122.28(19) ?
C13' C12' C11' 120.6(2) ?
C13' C12' H12' 119.7 ?
C11' C12' H12' 119.7 ?
C12' C13' C14' 120.9(2) ?
C12' C13' H13' 119.6 ?
C14' C13' H13' 119.6 ?
C15' C14' C13' 119.3(2) ?
C15' C14' H14' 120.4 ?
C13' C14' H14' 120.4 ?
C14' C15' C16' 120.3(2) ?
C14' C15' H15' 119.9 ?
C16' C15' H15' 119.9 ?
C15' C16' C11' 120.8(2) ?
C15' C16' H16' 119.6 ?
C11' C16' H16' 119.6 ?
C18' C17' C22' 118.6(2) ?
C18' C17' C9' 120.30(19) ?
C22' C17' C9' 121.1(2) ?
C19' C18' C17' 120.6(2) ?
C19' C18' H18' 119.7 ?
C17' C18' H18' 119.7 ?
C20' C19' C18' 120.3(2) ?
C20' C19' H19' 119.9 ?
C18' C19' H19' 119.9 ?
C21' C20' C19' 119.9(2) ?
C21' C20' H20' 120.1 ?
C19' C20' H20' 120.1 ?
C20' C21' C22' 120.1(2) ?
C20' C21' H21' 119.9 ?
C22' C21' H21' 119.9 ?
C21' C22' C17' 120.5(2) ?
C21' C22' H22' 119.7 ?
C17' C22' H22' 119.7 ?
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 C7 . 1.321(2) y
N1 C10 . 1.391(2) y
N2 C7 . 1.380(2) y
N2 C8 . 1.383(2) y
N2 C9 . 1.398(2) y
N3 C8 . 1.283(2) y
N3 C1 . 1.392(2) y
C1 C2 . 1.398(3) ?
C1 C6 . 1.405(3) ?
C2 C3 . 1.368(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.392(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.368(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.394(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.428(3) y
C8 H8 . 0.9300 ?
C9 C10 . 1.375(3) y
C9 C17 . 1.472(3) ?
C10 C11 . 1.472(3) ?
C11 C16 . 1.387(3) ?
C11 C12 . 1.392(3) ?
C12 C13 . 1.383(3) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.377(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.375(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.377(3) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.388(3) ?
C17 C22 . 1.389(3) ?
C18 C19 . 1.378(3) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.371(3) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.365(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.383(3) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
N1' C7' . 1.320(2) y
N1' C10' . 1.394(2) y
N2' C8' . 1.384(2) y
N2' C7' . 1.387(2) y
N2' C9' . 1.394(2) y
N3' C8' . 1.283(2) y
N3' C1' . 1.398(3) y
C1' C2' . 1.397(3) ?
C1' C6' . 1.401(3) ?
C2' C3' . 1.363(3) ?
C2' H2' . 0.9300 ?
C3' C4' . 1.393(3) ?
C3' H3' . 0.9300 ?
C4' C5' . 1.368(3) ?
C4' H4' . 0.9300 ?
C5' C6' . 1.394(3) ?
C5' H5' . 0.9300 ?
C6' C7' . 1.433(3) y
C8' H8' . 0.9300 ?
C9' C10' . 1.371(2) y
C9' C17' . 1.477(3) ?
C10' C11' . 1.474(3) ?
C11' C16' . 1.387(3) ?
C11' C12' . 1.395(3) ?
C12' C13' . 1.373(3) ?
C12' H12' . 0.9300 ?
C13' C14' . 1.377(3) ?
C13' H13' . 0.9300 ?
C14' C15' . 1.375(3) ?
C14' H14' . 0.9300 ?
C15' C16' . 1.387(3) ?
C15' H15' . 0.9300 ?
C16' H16' . 0.9300 ?
C17' C18' . 1.384(3) ?
C17' C22' . 1.386(3) ?
C18' C19' . 1.381(3) ?
C18' H18' . 0.9300 ?
C19' C20' . 1.374(3) ?
C19' H19' . 0.9300 ?
C20' C21' . 1.371(3) ?
C20' H20' . 0.9300 ?
C21' C22' . 1.385(3) ?
C21' H21' . 0.9300 ?
C22' H22' . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 N3' 0.93 2.59 3.267(3) 130
C8' H8' N3 0.93 2.63 3.280(3) 128
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
_geom_torsion_publ_flag
C8 N3 C1 C2 -178.7(2) y
C8 N3 C1 C6 0.4(3) y
N3 C1 C2 C3 179.4(2) y
C6 C1 C2 C3 0.3(3) ?
C1 C2 C3 C4 -0.9(4) ?
C2 C3 C4 C5 0.4(4) ?
C3 C4 C5 C6 0.8(4) ?
C4 C5 C6 C1 -1.5(3) ?
C4 C5 C6 C7 179.0(2) ?
N3 C1 C6 C5 -178.2(2) y
C2 C1 C6 C5 0.9(3) ?
N3 C1 C6 C7 1.4(3) y
C2 C1 C6 C7 -179.52(19) ?
C10 N1 C7 N2 -0.6(2) y
C10 N1 C7 C6 178.7(2) y
C8 N2 C7 N1 179.63(18) y
C9 N2 C7 N1 1.3(2) y
C8 N2 C7 C6 0.3(3) ?
C9 N2 C7 C6 -178.07(18) y
C5 C6 C7 N1 -1.3(4) y
C1 C6 C7 N1 179.1(2) y
C5 C6 C7 N2 177.9(2) y
C1 C6 C7 N2 -1.6(3) ?
C1 N3 C8 N2 -2.0(3) ?
C7 N2 C8 N3 1.7(3) ?
C9 N2 C8 N3 179.5(2) y
C7 N2 C9 C10 -1.4(2) ?
C8 N2 C9 C10 -179.5(2) ?
C7 N2 C9 C17 174.68(19) ?
C8 N2 C9 C17 -3.4(3) ?
N2 C9 C10 N1 1.1(2) ?
C17 C9 C10 N1 -174.3(2) ?
N2 C9 C10 C11 -177.8(2) ?
C17 C9 C10 C11 6.8(4) ?
C7 N1 C10 C9 -0.4(2) ?
C7 N1 C10 C11 178.66(18) ?
C9 C10 C11 C16 -159.3(2) ?
N1 C10 C11 C16 21.9(3) ?
C9 C10 C11 C12 23.5(3) ?
N1 C10 C11 C12 -155.3(2) ?
C16 C11 C12 C13 2.7(3) ?
C10 C11 C12 C13 180.0(2) ?
C11 C12 C13 C14 -1.9(4) ?
C12 C13 C14 C15 0.0(4) ?
C13 C14 C15 C16 1.0(4) ?
C14 C15 C16 C11 -0.2(4) ?
C12 C11 C16 C15 -1.7(3) ?
C10 C11 C16 C15 -179.0(2) ?
C10 C9 C17 C18 55.1(3) ?
N2 C9 C17 C18 -119.7(2) ?
C10 C9 C17 C22 -126.0(3) ?
N2 C9 C17 C22 59.2(3) ?
C22 C17 C18 C19 0.5(3) ?
C9 C17 C18 C19 179.43(19) ?
C17 C18 C19 C20 -0.6(3) ?
C18 C19 C20 C21 -0.3(4) ?
C19 C20 C21 C22 1.2(4) ?
C20 C21 C22 C17 -1.3(4) ?
C18 C17 C22 C21 0.4(3) ?
C9 C17 C22 C21 -178.5(2) ?
C8' N3' C1' C2' 175.5(2) ?
C8' N3' C1' C6' -2.9(3) ?
N3' C1' C2' C3' -178.1(2) ?
C6' C1' C2' C3' 0.4(4) ?
C1' C2' C3' C4' -0.9(4) ?
C2' C3' C4' C5' 0.4(4) ?
C3' C4' C5' C6' 0.7(4) ?
C4' C5' C6' C1' -1.1(3) ?
C4' C5' C6' C7' 176.1(2) ?
C2' C1' C6' C5' 0.6(3) ?
N3' C1' C6' C5' 179.0(2) ?
C2' C1' C6' C7' -176.8(2) ?
N3' C1' C6' C7' 1.7(3) ?
C10' N1' C7' N2' 1.4(2) ?
C10' N1' C7' C6' -174.7(2) ?
C8' N2' C7' N1' -177.82(18) ?
C9' N2' C7' N1' -2.1(2) ?
C8' N2' C7' C6' -1.1(3) ?
C9' N2' C7' C6' 174.62(18) ?
C5' C6' C7' N1' -1.1(4) ?
C1' C6' C7' N1' 176.2(2) ?
C5' C6' C7' N2' -176.9(2) ?
C1' C6' C7' N2' 0.3(3) ?
C1' N3' C8' N2' 2.1(3) ?
C7' N2' C8' N3' -0.1(3) ?
C9' N2' C8' N3' -174.7(2) ?
C8' N2' C9' C10' 176.9(2) ?
C7' N2' C9' C10' 1.8(2) ?
C8' N2' C9' C17' -1.3(3) ?
C7' N2' C9' C17' -176.47(18) ?
N2' C9' C10' N1' -1.0(2) ?
C17' C9' C10' N1' 176.9(2) ?
N2' C9' C10' C11' 179.6(2) ?
C17' C9' C10' C11' -2.5(4) ?
C7' N1' C10' C9' -0.3(2) ?
C7' N1' C10' C11' 179.23(18) ?
C9' C10' C11' C16' 160.2(2) ?
N1' C10' C11' C16' -19.2(3) ?
C9' C10' C11' C12' -19.9(4) ?
N1' C10' C11' C12' 160.7(2) ?
C16' C11' C12' C13' -2.1(3) ?
C10' C11' C12' C13' 178.0(2) ?
C11' C12' C13' C14' 1.3(4) ?
C12' C13' C14' C15' 0.1(4) ?
C13' C14' C15' C16' -0.6(4) ?
C14' C15' C16' C11' -0.3(4) ?
C12' C11' C16' C15' 1.6(3) ?
C10' C11' C16' C15' -178.5(2) ?
C10' C9' C17' C18' -55.0(3) ?
N2' C9' C17' C18' 122.7(2) ?
C10' C9' C17' C22' 124.3(3) ?
N2' C9' C17' C22' -58.1(3) ?
C22' C17' C18' C19' -1.4(3) ?
C9' C17' C18' C19' 177.9(2) ?
C17' C18' C19' C20' 1.6(4) ?
C18' C19' C20' C21' -0.6(4) ?
C19' C20' C21' C22' -0.6(4) ?
C20' C21' C22' C17' 0.8(4) ?
C18' C17' C22' C21' 0.2(3) ?
C9' C17' C22' C21' -179.0(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10597901
