#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/33/2223321.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_2223321
loop_
_publ_author_name
'Taheri, Amir'
'Moosavi, Sayed Mojtaba'
_publ_section_title
N⁴,N⁸,3,6,9,10,11-Heptaphenyl-3,6,9,10,11-pentaazatricyclo[5.2.1.1^2,5^]undecane-4,8-diamine
_journal_coeditor_code           BX2238
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2337
_journal_paper_doi               10.1107/S1600536809034436
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C48 H43 N7'
_chemical_formula_moiety         'C48 H43 N7'
_chemical_formula_sum            'C48 H43 N7'
_chemical_formula_weight         717.89
_chemical_name_systematic
;
N⁴,N⁸,3,6,9,10,11-Heptaphenyl-3,6,9,10,11-\
pentaazatricyclo[5.2.1.1^2,5^]undecane-4,8-diamine
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.924(4)
_cell_angle_beta                 94.555(4)
_cell_angle_gamma                93.835(4)
_cell_formula_units_Z            1
_cell_length_a                   9.4889(19)
_cell_length_b                   9.6252(19)
_cell_length_c                   10.967(2)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.33
_cell_volume                     907.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9544
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0555
_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)+(0.048P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                2787
_reflns_number_total             4343
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bx2238.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223321
_cod_database_fobs_code          2223321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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 -0.1525(3) 0.6552(4) 0.2565(3) 0.0243(8) Uani d . 1 . .
N N2 -0.0946(3) 0.7828(4) 0.4788(3) 0.0251(8) Uani d . 1 . .
N N3 -0.0754(4) 0.5526(4) 0.5139(4) 0.0310(9) Uani d . 1 . .
H H3 -0.0231 0.5589 0.5787 0.037 Uiso d R 1 . .
N N4 0.0672(3) 0.5451(4) 0.2164(3) 0.0232(7) Uani d . 1 . .
N N5 0.1312(3) 0.8199(4) 0.3351(3) 0.0233(8) Uani d . 1 . .
N N6 -0.0103(3) 0.8702(4) 0.1880(3) 0.0249(8) Uani d . 1 . .
N N7 0.1492(3) 0.7731(4) 0.0288(3) 0.0272(8) Uani d . 1 . .
H H7 0.1815 0.8690 0.0534 0.033 Uiso d R 1 . .
C C1 -0.1258(4) 0.8074(5) 0.3592(4) 0.0255(9) Uani d . 1 . .
H H1A -0.2120 0.8629 0.3646 0.031 Uiso calc R 1 . .
C C2 -0.0255(4) 0.6409(5) 0.4445(4) 0.0259(10) Uani d . 1 . .
H H2A 0.0796 0.6679 0.4686 0.031 Uiso calc R 1 . .
C C3 -0.0588(4) 0.5602(5) 0.2896(4) 0.0238(9) Uani d . 1 . .
H H3A -0.1106 0.4566 0.2639 0.029 Uiso calc R 1 . .
C C4 0.0039(4) 0.8930(4) 0.3268(4) 0.0225(9) Uani d . 1 . .
H H4A 0.0175 1.0042 0.3883 0.027 Uiso calc R 1 . .
C C5 0.0517(4) 0.7329(5) 0.1059(4) 0.0223(9) Uani d . 1 . .
H H5A -0.0238 0.6504 0.0462 0.027 Uiso calc R 1 . .
C C6 0.1311(4) 0.6857(5) 0.2101(4) 0.0255(9) Uani d . 1 . .
H H6A 0.2315 0.6725 0.1897 0.031 Uiso calc R 1 . .
C C11 -0.2637(4) 0.5993(5) 0.1503(4) 0.0233(9) Uani d . 1 . .
C C12 -0.2673(4) 0.4571(5) 0.0480(5) 0.0331(11) Uani d . 1 . .
H H12A -0.1955 0.3938 0.0506 0.040 Uiso calc R 1 . .
C C13 -0.3732(4) 0.4043(5) -0.0586(5) 0.0353(11) Uani d . 1 . .
H H13A -0.3741 0.3049 -0.1282 0.042 Uiso calc R 1 . .
C C14 -0.4789(5) 0.4956(5) -0.0651(5) 0.0381(12) Uani d . 1 . .
H H14A -0.5501 0.4616 -0.1400 0.046 Uiso calc R 1 . .
C C15 -0.4775(5) 0.6360(5) 0.0396(4) 0.0325(11) Uani d . 1 . .
H H15A -0.5502 0.6985 0.0374 0.039 Uiso calc R 1 . .
C C16 -0.3740(4) 0.6886(5) 0.1473(4) 0.0261(10) Uani d . 1 . .
H H16A -0.3768 0.7851 0.2196 0.031 Uiso calc R 1 . .
C C21 -0.0692(4) 0.9047(5) 0.6055(4) 0.0267(9) Uani d . 1 . .
C C22 -0.1324(4) 1.0411(5) 0.6308(4) 0.0298(10) Uani d . 1 . .
H H22A -0.1922 1.0497 0.5611 0.036 Uiso calc R 1 . .
C C23 -0.1084(5) 1.1597(5) 0.7535(5) 0.0343(11) Uani d . 1 . .
H H23A -0.1507 1.2510 0.7679 0.041 Uiso calc R 1 . .
C C24 -0.0243(5) 1.1509(6) 0.8581(5) 0.0395(12) Uani d . 1 . .
H H24A -0.0100 1.2340 0.9442 0.047 Uiso calc R 1 . .
C C25 0.0386(5) 1.0193(6) 0.8349(4) 0.0361(11) Uani d . 1 . .
H H25A 0.0988 1.0126 0.9054 0.043 Uiso calc R 1 . .
C C26 0.0159(5) 0.8977(6) 0.7122(4) 0.0341(11) Uani d . 1 . .
H H26A 0.0587 0.8071 0.6993 0.041 Uiso calc R 1 . .
C C31 -0.2083(4) 0.4805(5) 0.5026(5) 0.0300(10) Uani d . 1 . .
C C32 -0.2259(5) 0.3798(5) 0.5641(5) 0.0390(12) Uani d . 1 . .
H H32A -0.1475 0.3667 0.6164 0.047 Uiso calc R 1 . .
C C33 -0.3554(5) 0.2998(6) 0.5492(5) 0.0415(13) Uani d . 1 . .
H H33A -0.3647 0.2282 0.5882 0.050 Uiso calc R 1 . .
C C34 -0.4730(5) 0.3211(5) 0.4788(5) 0.0374(11) Uani d . 1 . .
H H34A -0.5627 0.2657 0.4699 0.045 Uiso calc R 1 . .
C C35 -0.4578(4) 0.4236(5) 0.4217(5) 0.0331(11) Uani d . 1 . .
H H35A -0.5386 0.4400 0.3742 0.040 Uiso calc R 1 . .
C C36 -0.3283(4) 0.5035(5) 0.4315(5) 0.0313(10) Uani d . 1 . .
H H36A -0.3200 0.5735 0.3907 0.038 Uiso calc R 1 . .
C C41 0.1493(4) 0.4233(4) 0.1994(4) 0.0236(9) Uani d . 1 . .
C C42 0.1242(4) 0.3272(4) 0.2642(4) 0.0251(9) Uani d . 1 . .
H H42A 0.0537 0.3464 0.3242 0.030 Uiso calc R 1 . .
C C43 0.2018(4) 0.2039(5) 0.2412(5) 0.0300(10) Uani d . 1 . .
H H43A 0.1817 0.1373 0.2836 0.036 Uiso calc R 1 . .
C C44 0.3079(4) 0.1759(5) 0.1577(5) 0.0331(11) Uani d . 1 . .
H H44A 0.3619 0.0923 0.1441 0.040 Uiso calc R 1 . .
C C45 0.3341(4) 0.2711(5) 0.0946(5) 0.0306(10) Uani d . 1 . .
H H45A 0.4066 0.2525 0.0367 0.037 Uiso calc R 1 . .
C C46 0.2562(4) 0.3936(4) 0.1141(4) 0.0268(9) Uani d . 1 . .
H H46A 0.2756 0.4579 0.0694 0.032 Uiso calc R 1 . .
C C51 0.2448(4) 0.8775(5) 0.4368(4) 0.0248(9) Uani d . 1 . .
C C52 0.2463(4) 1.0172(5) 0.5463(4) 0.0294(10) Uani d . 1 . .
H H52A 0.1686 1.0761 0.5523 0.035 Uiso calc R 1 . .
C C53 0.3605(5) 1.0712(5) 0.6467(5) 0.0347(11) Uani d . 1 . .
H H53A 0.3592 1.1662 0.7213 0.042 Uiso calc R 1 . .
C C54 0.4758(5) 0.9894(5) 0.6402(5) 0.0336(11) Uani d . 1 . .
H H54A 0.5545 1.0278 0.7084 0.040 Uiso calc R 1 . .
C C55 0.4739(5) 0.8506(5) 0.5322(5) 0.0357(11) Uani d . 1 . .
H H55A 0.5525 0.7930 0.5264 0.043 Uiso calc R 1 . .
C C56 0.3609(4) 0.7933(5) 0.4323(5) 0.0341(11) Uani d . 1 . .
H H56A 0.3616 0.6962 0.3600 0.041 Uiso calc R 1 . .
C C61 -0.1228(4) 0.9217(5) 0.1294(5) 0.0286(10) Uani d . 1 . .
C C62 -0.1656(4) 0.8543(5) -0.0059(5) 0.0313(10) Uani d . 1 . .
H H62A -0.1200 0.7705 -0.0621 0.038 Uiso calc R 1 . .
C C63 -0.2761(5) 0.9077(6) -0.0627(5) 0.0368(11) Uani d . 1 . .
H H63A -0.3052 0.8600 -0.1567 0.044 Uiso calc R 1 . .
C C64 -0.3418(5) 1.0297(6) 0.0188(5) 0.0391(12) Uani d . 1 . .
H H64A -0.4172 1.0657 -0.0186 0.047 Uiso calc R 1 . .
C C65 -0.2976(5) 1.0993(5) 0.1552(5) 0.0375(12) Uani d . 1 . .
H H65A -0.3431 1.1833 0.2110 0.045 Uiso calc R 1 . .
C C66 -0.1882(4) 1.0486(5) 0.2114(5) 0.0329(11) Uani d . 1 . .
H H66A -0.1573 1.0990 0.3048 0.039 Uiso calc R 1 . .
C C71 0.1765(4) 0.6732(5) -0.0973(4) 0.0290(10) Uani d . 1 . .
C C72 0.1245(4) 0.5187(5) -0.1531(5) 0.0356(11) Uani d . 1 . .
H H72A 0.0688 0.4791 -0.1038 0.043 Uiso calc R 1 . .
C C73 0.1538(5) 0.4225(6) -0.2802(5) 0.0449(13) Uani d . 1 . .
H H73A 0.1165 0.3179 -0.3174 0.054 Uiso calc R 1 . .
C C74 0.2338(5) 0.4747(7) -0.3516(5) 0.0458(13) Uani d . 1 . .
H H74A 0.2502 0.4080 -0.4397 0.055 Uiso calc R 1 . .
C C75 0.2917(5) 0.6242(7) -0.2973(5) 0.0491(14) Uani d . 1 . .
H H75A 0.3515 0.6596 -0.3465 0.059 Uiso calc R 1 . .
C C76 0.2640(5) 0.7246(6) -0.1709(5) 0.0401(12) Uani d . 1 . .
H H76A 0.3044 0.8282 -0.1344 0.048 Uiso calc R 1 . .
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 0.0000 '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 0.0000 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 N1 C1 . . 126.6(3) ?
C11 N1 C3 . . 124.2(3) ?
C1 N1 C3 . . 108.7(3) ?
C21 N2 C1 . . 121.5(3) ?
C21 N2 C2 . . 122.7(3) ?
C1 N2 C2 . . 109.0(3) ?
C31 N3 C2 . . 129.2(4) ?
C31 N3 H3 . . 113.7 ?
C2 N3 H3 . . 115.9 ?
C41 N4 C3 . . 119.6(3) ?
C41 N4 C6 . . 120.0(3) ?
C3 N4 C6 . . 116.3(3) ?
C51 N5 C6 . . 124.4(3) ?
C51 N5 C4 . . 126.5(3) ?
C6 N5 C4 . . 108.6(3) ?
C61 N6 C4 . . 123.0(3) ?
C61 N6 C5 . . 119.8(3) ?
C4 N6 C5 . . 110.7(3) ?
C71 N7 C5 . . 123.5(3) ?
C71 N7 H7 . . 115.8 ?
C5 N7 H7 . . 119.6 ?
N1 C1 N2 . . 102.8(3) ?
N1 C1 C4 . . 108.6(3) ?
N2 C1 C4 . . 113.0(3) ?
N1 C1 H1A . . 110.7 ?
N2 C1 H1A . . 110.7 ?
C4 C1 H1A . . 110.7 ?
N3 C2 N2 . . 112.1(3) ?
N3 C2 C3 . . 114.4(3) ?
N2 C2 C3 . . 103.1(3) ?
N3 C2 H2A . . 109.0 ?
N2 C2 H2A . . 109.0 ?
C3 C2 H2A . . 109.0 ?
N1 C3 N4 . . 110.1(3) ?
N1 C3 C2 . . 104.1(3) ?
N4 C3 C2 . . 114.5(3) ?
N1 C3 H3A . . 109.3 ?
N4 C3 H3A . . 109.3 ?
C2 C3 H3A . . 109.3 ?
N6 C4 N5 . . 101.4(3) ?
N6 C4 C1 . . 111.7(3) ?
N5 C4 C1 . . 109.3(3) ?
N6 C4 H4A . . 111.3 ?
N5 C4 H4A . . 111.3 ?
C1 C4 H4A . . 111.3 ?
N7 C5 N6 . . 108.2(3) ?
N7 C5 C6 . . 111.1(3) ?
N6 C5 C6 . . 104.0(3) ?
N7 C5 H5A . . 111.1 ?
N6 C5 H5A . . 111.1 ?
C6 C5 H5A . . 111.1 ?
N5 C6 N4 . . 112.4(3) ?
N5 C6 C5 . . 102.5(3) ?
N4 C6 C5 . . 115.3(3) ?
N5 C6 H6A . . 108.8 ?
N4 C6 H6A . . 108.8 ?
C5 C6 H6A . . 108.8 ?
C12 C11 C16 . . 118.5(4) ?
C12 C11 N1 . . 121.0(3) ?
C16 C11 N1 . . 120.5(4) ?
C11 C12 C13 . . 121.2(4) ?
C11 C12 H12A . . 119.4 ?
C13 C12 H12A . . 119.4 ?
C12 C13 C14 . . 120.4(4) ?
C12 C13 H13A . . 119.8 ?
C14 C13 H13A . . 119.8 ?
C15 C14 C13 . . 118.2(4) ?
C15 C14 H14A . . 120.9 ?
C13 C14 H14A . . 120.9 ?
C16 C15 C14 . . 121.8(4) ?
C16 C15 H15A . . 119.1 ?
C14 C15 H15A . . 119.1 ?
C15 C16 C11 . . 119.8(4) ?
C15 C16 H16A . . 120.1 ?
C11 C16 H16A . . 120.1 ?
C26 C21 N2 . . 122.6(4) ?
C26 C21 C22 . . 117.1(4) ?
N2 C21 C22 . . 120.3(4) ?
C23 C22 C21 . . 120.7(4) ?
C23 C22 H22A . . 119.7 ?
C21 C22 H22A . . 119.7 ?
C22 C23 C24 . . 121.5(4) ?
C22 C23 H23A . . 119.2 ?
C24 C23 H23A . . 119.2 ?
C25 C24 C23 . . 118.5(4) ?
C25 C24 H24A . . 120.7 ?
C23 C24 H24A . . 120.7 ?
C26 C25 C24 . . 121.1(4) ?
C26 C25 H25A . . 119.4 ?
C24 C25 H25A . . 119.4 ?
C25 C26 C21 . . 121.0(4) ?
C25 C26 H26A . . 119.5 ?
C21 C26 H26A . . 119.5 ?
N3 C31 C32 . . 118.7(4) ?
N3 C31 C36 . . 122.9(4) ?
C32 C31 C36 . . 118.5(4) ?
C33 C32 C31 . . 120.3(4) ?
C33 C32 H32A . . 119.8 ?
C31 C32 H32A . . 119.8 ?
C32 C33 C34 . . 121.3(5) ?
C32 C33 H33A . . 119.3 ?
C34 C33 H33A . . 119.3 ?
C35 C34 C33 . . 118.7(4) ?
C35 C34 H34A . . 120.6 ?
C33 C34 H34A . . 120.6 ?
C34 C35 C36 . . 121.7(4) ?
C34 C35 H35A . . 119.2 ?
C36 C35 H35A . . 119.2 ?
C35 C36 C31 . . 119.4(4) ?
C35 C36 H36A . . 120.3 ?
C31 C36 H36A . . 120.3 ?
C42 C41 C46 . . 118.3(4) ?
C42 C41 N4 . . 121.1(4) ?
C46 C41 N4 . . 120.6(4) ?
C43 C42 C41 . . 120.2(4) ?
C43 C42 H42A . . 119.9 ?
C41 C42 H42A . . 119.9 ?
C44 C43 C42 . . 121.2(4) ?
C44 C43 H43A . . 119.4 ?
C42 C43 H43A . . 119.4 ?
C45 C44 C43 . . 118.9(4) ?
C45 C44 H44A . . 120.6 ?
C43 C44 H44A . . 120.6 ?
C44 C45 C46 . . 121.0(4) ?
C44 C45 H45A . . 119.5 ?
C46 C45 H45A . . 119.5 ?
C45 C46 C41 . . 120.4(4) ?
C45 C46 H46A . . 119.8 ?
C41 C46 H46A . . 119.8 ?
C52 C51 N5 . . 121.7(4) ?
C52 C51 C56 . . 118.0(4) ?
N5 C51 C56 . . 120.3(4) ?
C53 C52 C51 . . 120.5(4) ?
C53 C52 H52A . . 119.8 ?
C51 C52 H52A . . 119.8 ?
C54 C53 C52 . . 121.3(4) ?
C54 C53 H53A . . 119.4 ?
C52 C53 H53A . . 119.4 ?
C55 C54 C53 . . 118.2(4) ?
C55 C54 H54A . . 120.9 ?
C53 C54 H54A . . 120.9 ?
C56 C55 C54 . . 121.7(4) ?
C56 C55 H55A . . 119.1 ?
C54 C55 H55A . . 119.1 ?
C55 C56 C51 . . 120.3(4) ?
C55 C56 H56A . . 119.8 ?
C51 C56 H56A . . 119.8 ?
C62 C61 C66 . . 119.2(4) ?
C62 C61 N6 . . 121.4(4) ?
C66 C61 N6 . . 119.3(4) ?
C61 C62 C63 . . 120.8(4) ?
C61 C62 H62A . . 119.6 ?
C63 C62 H62A . . 119.6 ?
C64 C63 C62 . . 119.6(4) ?
C64 C63 H63A . . 120.2 ?
C62 C63 H63A . . 120.2 ?
C63 C64 C65 . . 119.8(4) ?
C63 C64 H64A . . 120.1 ?
C65 C64 H64A . . 120.1 ?
C66 C65 C64 . . 121.0(4) ?
C66 C65 H65A . . 119.5 ?
C64 C65 H65A . . 119.5 ?
C65 C66 C61 . . 119.7(4) ?
C65 C66 H66A . . 120.2 ?
C61 C66 H66A . . 120.2 ?
N7 C71 C72 . . 122.2(4) ?
N7 C71 C76 . . 120.1(4) ?
C72 C71 C76 . . 117.7(4) ?
C73 C72 C71 . . 120.3(5) ?
C73 C72 H72A . . 119.8 ?
C71 C72 H72A . . 119.8 ?
C74 C73 C72 . . 121.2(5) ?
C74 C73 H73A . . 119.4 ?
C72 C73 H73A . . 119.4 ?
C73 C74 C75 . . 119.8(5) ?
C73 C74 H74A . . 120.1 ?
C75 C74 H74A . . 120.1 ?
C74 C75 C76 . . 120.8(5) ?
C74 C75 H75A . . 119.6 ?
C76 C75 H75A . . 119.6 ?
C75 C76 C71 . . 120.0(5) ?
C75 C76 H76A . . 120.0 ?
C71 C76 H76A . . 120.0 ?
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 . 1.407(5) ?
N1 C1 . 1.430(5) ?
N1 C3 . 1.444(5) ?
N2 C21 . 1.397(5) ?
N2 C1 . 1.437(5) ?
N2 C2 . 1.476(5) ?
N3 C31 . 1.370(5) ?
N3 C2 . 1.433(5) ?
N3 H3 . 0.8127 ?
N4 C41 . 1.409(5) ?
N4 C3 . 1.475(5) ?
N4 C6 . 1.475(5) ?
N5 C51 . 1.394(5) ?
N5 C6 . 1.453(5) ?
N5 C4 . 1.453(5) ?
N6 C61 . 1.421(5) ?
N6 C4 . 1.441(5) ?
N6 C5 . 1.458(5) ?
N7 C71 . 1.384(5) ?
N7 C5 . 1.436(5) ?
N7 H7 . 0.8756 ?
C1 C4 . 1.577(6) ?
C1 H1A . 1.0000 ?
C2 C3 . 1.550(6) ?
C2 H2A . 1.0000 ?
C3 H3A . 1.0000 ?
C4 H4A . 1.0000 ?
C5 C6 . 1.552(6) ?
C5 H5A . 1.0000 ?
C6 H6A . 1.0000 ?
C11 C12 . 1.370(6) ?
C11 C16 . 1.404(5) ?
C12 C13 . 1.378(6) ?
C12 H12A . 0.9500 ?
C13 C14 . 1.394(6) ?
C13 H13A . 0.9500 ?
C14 C15 . 1.371(6) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.371(6) ?
C15 H15A . 0.9500 ?
C16 H16A . 0.9500 ?
C21 C26 . 1.395(6) ?
C21 C22 . 1.412(6) ?
C22 C23 . 1.355(6) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.379(6) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.374(7) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.368(6) ?
C25 H25A . 0.9500 ?
C26 H26A . 0.9500 ?
C31 C32 . 1.396(6) ?
C31 C36 . 1.409(6) ?
C32 C33 . 1.367(6) ?
C32 H32A . 0.9500 ?
C33 C34 . 1.380(6) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.373(6) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.377(6) ?
C35 H35A . 0.9500 ?
C36 H36A . 0.9500 ?
C41 C42 . 1.396(6) ?
C41 C46 . 1.399(6) ?
C42 C43 . 1.385(6) ?
C42 H42A . 0.9500 ?
C43 C44 . 1.381(6) ?
C43 H43A . 0.9500 ?
C44 C45 . 1.376(6) ?
C44 H44A . 0.9500 ?
C45 C46 . 1.385(5) ?
C45 H45A . 0.9500 ?
C46 H46A . 0.9500 ?
C51 C52 . 1.391(6) ?
C51 C56 . 1.403(5) ?
C52 C53 . 1.389(6) ?
C52 H52A . 0.9500 ?
C53 C54 . 1.380(6) ?
C53 H53A . 0.9500 ?
C54 C55 . 1.378(6) ?
C54 H54A . 0.9500 ?
C55 C56 . 1.377(6) ?
C55 H55A . 0.9500 ?
C56 H56A . 0.9500 ?
C61 C62 . 1.369(6) ?
C61 C66 . 1.409(6) ?
C62 C63 . 1.407(6) ?
C62 H62A . 0.9500 ?
C63 C64 . 1.379(6) ?
C63 H63A . 0.9500 ?
C64 C65 . 1.383(7) ?
C64 H64A . 0.9500 ?
C65 C66 . 1.380(6) ?
C65 H65A . 0.9500 ?
C66 H66A . 0.9500 ?
C71 C72 . 1.394(6) ?
C71 C76 . 1.400(6) ?
C72 C73 . 1.389(7) ?
C72 H72A . 0.9500 ?
C73 C74 . 1.343(7) ?
C73 H73A . 0.9500 ?
C74 C75 . 1.369(8) ?
C74 H74A . 0.9500 ?
C75 C76 . 1.389(7) ?
C75 H75A . 0.9500 ?
C76 H76A . 0.9500 ?
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 H3 Cg 1_556 0.81 2.90 3.699(4) 169
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
C11 N1 C1 N2 . . . . 136.1(4) ?
C3 N1 C1 N2 . . . . -35.8(4) ?
C11 N1 C1 C4 . . . . -104.0(4) ?
C3 N1 C1 C4 . . . . 84.2(4) ?
C21 N2 C1 N1 . . . . -176.5(3) ?
C2 N2 C1 N1 . . . . 31.7(4) ?
C21 N2 C1 C4 . . . . 66.6(4) ?
C2 N2 C1 C4 . . . . -85.1(4) ?
C31 N3 C2 N2 . . . . 65.4(6) ?
C31 N3 C2 C3 . . . . -51.5(6) ?
C21 N2 C2 N3 . . . . 69.0(5) ?
C1 N2 C2 N3 . . . . -139.6(3) ?
C21 N2 C2 C3 . . . . -167.5(3) ?
C1 N2 C2 C3 . . . . -16.1(4) ?
C11 N1 C3 N4 . . . . 90.5(4) ?
C1 N1 C3 N4 . . . . -97.4(4) ?
C11 N1 C3 C2 . . . . -146.3(4) ?
C1 N1 C3 C2 . . . . 25.8(4) ?
C41 N4 C3 N1 . . . . -160.3(3) ?
C6 N4 C3 N1 . . . . 42.2(4) ?
C41 N4 C3 C2 . . . . 82.8(4) ?
C6 N4 C3 C2 . . . . -74.7(4) ?
N3 C2 C3 N1 . . . . 116.4(3) ?
N2 C2 C3 N1 . . . . -5.6(4) ?
N3 C2 C3 N4 . . . . -123.4(4) ?
N2 C2 C3 N4 . . . . 114.7(4) ?
C61 N6 C4 N5 . . . . 179.4(3) ?
C5 N6 C4 N5 . . . . 28.0(4) ?
C61 N6 C4 C1 . . . . 63.0(5) ?
C5 N6 C4 C1 . . . . -88.4(4) ?
C51 N5 C4 N6 . . . . 135.2(4) ?
C6 N5 C4 N6 . . . . -36.8(4) ?
C51 N5 C4 C1 . . . . -106.7(4) ?
C6 N5 C4 C1 . . . . 81.4(4) ?
N1 C1 C4 N6 . . . . 46.6(4) ?
N2 C1 C4 N6 . . . . 160.0(3) ?
N1 C1 C4 N5 . . . . -64.9(4) ?
N2 C1 C4 N5 . . . . 48.5(4) ?
C71 N7 C5 N6 . . . . -149.1(3) ?
C71 N7 C5 C6 . . . . 97.3(4) ?
C61 N6 C5 N7 . . . . 79.5(4) ?
C4 N6 C5 N7 . . . . -128.0(3) ?
C61 N6 C5 C6 . . . . -162.3(3) ?
C4 N6 C5 C6 . . . . -9.8(4) ?
C51 N5 C6 N4 . . . . 94.4(4) ?
C4 N5 C6 N4 . . . . -93.4(4) ?
C51 N5 C6 C5 . . . . -141.3(4) ?
C4 N5 C6 C5 . . . . 30.9(4) ?
C41 N4 C6 N5 . . . . -118.5(4) ?
C3 N4 C6 N5 . . . . 38.9(5) ?
C41 N4 C6 C5 . . . . 124.6(4) ?
C3 N4 C6 C5 . . . . -78.0(4) ?
N7 C5 C6 N5 . . . . 103.7(4) ?
N6 C5 C6 N5 . . . . -12.5(4) ?
N7 C5 C6 N4 . . . . -133.9(3) ?
N6 C5 C6 N4 . . . . 109.9(4) ?
C1 N1 C11 C12 . . . . 171.1(4) ?
C3 N1 C11 C12 . . . . -18.2(6) ?
C1 N1 C11 C16 . . . . -9.0(6) ?
C3 N1 C11 C16 . . . . 161.6(4) ?
C16 C11 C12 C13 . . . . 2.5(7) ?
N1 C11 C12 C13 . . . . -177.6(4) ?
C11 C12 C13 C14 . . . . 0.5(7) ?
C12 C13 C14 C15 . . . . -2.5(7) ?
C13 C14 C15 C16 . . . . 1.4(7) ?
C14 C15 C16 C11 . . . . 1.6(7) ?
C12 C11 C16 C15 . . . . -3.6(6) ?
N1 C11 C16 C15 . . . . 176.5(4) ?
C1 N2 C21 C26 . . . . -152.4(4) ?
C2 N2 C21 C26 . . . . -4.5(6) ?
C1 N2 C21 C22 . . . . 28.7(5) ?
C2 N2 C21 C22 . . . . 176.6(4) ?
C26 C21 C22 C23 . . . . 0.9(6) ?
N2 C21 C22 C23 . . . . 179.9(4) ?
C21 C22 C23 C24 . . . . -1.1(7) ?
C22 C23 C24 C25 . . . . 1.4(7) ?
C23 C24 C25 C26 . . . . -1.6(7) ?
C24 C25 C26 C21 . . . . 1.5(7) ?
N2 C21 C26 C25 . . . . 180.0(4) ?
C22 C21 C26 C25 . . . . -1.1(6) ?
C2 N3 C31 C32 . . . . 169.3(4) ?
C2 N3 C31 C36 . . . . -10.7(7) ?
N3 C31 C32 C33 . . . . -176.7(4) ?
C36 C31 C32 C33 . . . . 3.3(7) ?
C31 C32 C33 C34 . . . . -2.9(8) ?
C32 C33 C34 C35 . . . . 0.7(7) ?
C33 C34 C35 C36 . . . . 1.0(7) ?
C34 C35 C36 C31 . . . . -0.4(7) ?
N3 C31 C36 C35 . . . . 178.3(4) ?
C32 C31 C36 C35 . . . . -1.7(6) ?
C3 N4 C41 C42 . . . . -7.9(5) ?
C6 N4 C41 C42 . . . . 148.8(4) ?
C3 N4 C41 C46 . . . . 170.6(4) ?
C6 N4 C41 C46 . . . . -32.7(5) ?
C46 C41 C42 C43 . . . . -1.5(6) ?
N4 C41 C42 C43 . . . . 177.0(4) ?
C41 C42 C43 C44 . . . . 2.0(6) ?
C42 C43 C44 C45 . . . . -1.4(7) ?
C43 C44 C45 C46 . . . . 0.2(7) ?
C44 C45 C46 C41 . . . . 0.2(6) ?
C42 C41 C46 C45 . . . . 0.4(6) ?
N4 C41 C46 C45 . . . . -178.1(4) ?
C6 N5 C51 C52 . . . . 171.4(4) ?
C4 N5 C51 C52 . . . . 0.6(6) ?
C6 N5 C51 C56 . . . . -9.8(6) ?
C4 N5 C51 C56 . . . . 179.4(4) ?
N5 C51 C52 C53 . . . . 179.5(4) ?
C56 C51 C52 C53 . . . . 0.6(6) ?
C51 C52 C53 C54 . . . . 0.8(7) ?
C52 C53 C54 C55 . . . . -1.2(7) ?
C53 C54 C55 C56 . . . . 0.1(7) ?
C54 C55 C56 C51 . . . . 1.4(7) ?
C52 C51 C56 C55 . . . . -1.7(7) ?
N5 C51 C56 C55 . . . . 179.5(4) ?
C4 N6 C61 C62 . . . . -155.6(4) ?
C5 N6 C61 C62 . . . . -6.6(6) ?
C4 N6 C61 C66 . . . . 26.9(6) ?
C5 N6 C61 C66 . . . . 175.9(4) ?
C66 C61 C62 C63 . . . . -1.7(6) ?
N6 C61 C62 C63 . . . . -179.3(4) ?
C61 C62 C63 C64 . . . . 0.2(7) ?
C62 C63 C64 C65 . . . . 0.7(7) ?
C63 C64 C65 C66 . . . . 0.0(7) ?
C64 C65 C66 C61 . . . . -1.6(7) ?
C62 C61 C66 C65 . . . . 2.4(6) ?
N6 C61 C66 C65 . . . . 180.0(4) ?
C5 N7 C71 C72 . . . . -8.1(6) ?
C5 N7 C71 C76 . . . . 174.7(4) ?
N7 C71 C72 C73 . . . . 179.6(4) ?
C76 C71 C72 C73 . . . . -3.1(6) ?
C71 C72 C73 C74 . . . . 0.9(7) ?
C72 C73 C74 C75 . . . . 2.0(7) ?
C73 C74 C75 C76 . . . . -2.6(7) ?
C74 C75 C76 C71 . . . . 0.3(7) ?
N7 C71 C76 C75 . . . . 179.8(4) ?
C72 C71 C76 C75 . . . . 2.5(6) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655875
