#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/28/2222853.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_2222853
loop_
_publ_author_name
'Taheri, Amir'
'Moosavi, Sayed Mojtaba'
_publ_section_title
N³,N⁶,2,5,7-Pentaphenyl-2,5,7-triazabicyclo[2.2.1]heptane-3,6-diamine
_journal_coeditor_code           RK2152
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1724
_journal_paper_doi               10.1107/S1600536809024416
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C34 H31 N5'
_chemical_formula_moiety         'C34 H31 N5'
_chemical_formula_sum            'C34 H31 N5'
_chemical_formula_weight         509.64
_chemical_name_systematic
;
N³,N⁶,2,5,7-pentaphenyl-2,5,7-triazabicyclo[2.2.1]heptane-
3,6-diamine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7427(4)
_cell_length_b                   16.4049(7)
_cell_length_c                   17.0658(7)
_cell_measurement_reflns_used    4705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.39
_cell_volume                     2727.6(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27681
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.170
_refine_ls_abs_structure_details '2419 Friedel pairs were merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0310
_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)+(0.0373P)²+0.373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                2816
_reflns_number_total             3131
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rk2152.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Calc' changed to 'calc'
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:

'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Calc' changed to
'calc' 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               2222853
_cod_database_fobs_code          2222853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C C1 0.66064(19) 0.61819(11) 0.23890(10) 0.0161(4) Uani d . 1 . .
H H1A 0.6227 0.6561 0.2793 0.019 Uiso calc R 1 . .
N N2 0.70778(16) 0.53934(9) 0.26954(8) 0.0163(3) Uani d . 1 . .
C C3 0.71251(19) 0.48417(10) 0.20155(10) 0.0164(4) Uani d . 1 . .
H H3A 0.8095 0.4679 0.1904 0.020 Uiso calc R 1 . .
C C4 0.65972(18) 0.54197(11) 0.13717(10) 0.0159(4) Uani d . 1 . .
H H4A 0.6216 0.5137 0.0900 0.019 Uiso calc R 1 . .
N N5 0.77088(16) 0.60077(9) 0.11985(8) 0.0163(3) Uani d . 1 . .
C C6 0.77956(19) 0.65473(11) 0.18816(10) 0.0164(4) Uani d . 1 . .
H H6A 0.8698 0.6478 0.2153 0.020 Uiso calc R 1 . .
N N7 0.56002(15) 0.58946(9) 0.18081(8) 0.0158(3) Uani d . 1 . .
C C21 0.80912(18) 0.53697(11) 0.32784(10) 0.0165(4) Uani d . 1 . .
C C22 0.82474(19) 0.60204(11) 0.38008(10) 0.0184(4) Uani d . 1 . .
H H22A 0.7685 0.6490 0.3746 0.022 Uiso calc R 1 . .
C C23 0.9213(2) 0.59879(12) 0.43974(11) 0.0228(4) Uani d . 1 . .
H H23A 0.9299 0.6433 0.4750 0.027 Uiso calc R 1 . .
C C24 1.0055(2) 0.53119(13) 0.44833(11) 0.0246(4) Uani d . 1 . .
H H24A 1.0723 0.5293 0.4889 0.030 Uiso calc R 1 . .
C C25 0.9907(2) 0.46637(13) 0.39682(11) 0.0240(4) Uani d . 1 . .
H H25A 1.0482 0.4199 0.4021 0.029 Uiso calc R 1 . .
C C26 0.89300(19) 0.46840(12) 0.33759(11) 0.0209(4) Uani d . 1 . .
H H26A 0.8830 0.4230 0.3035 0.025 Uiso calc R 1 . .
N N31 0.62863(16) 0.41223(9) 0.21507(9) 0.0181(3) Uani d . 1 . .
H H31N 0.5424 0.4272 0.2275 0.022 Uiso d R 1 . .
C C32 0.6379(2) 0.34644(11) 0.16289(10) 0.0180(4) Uani d . 1 . .
C C33 0.7651(2) 0.31662(12) 0.13812(12) 0.0266(4) Uani d . 1 . .
H H33A 0.8470 0.3432 0.1541 0.032 Uiso calc R 1 . .
C C34 0.7723(2) 0.24833(13) 0.09027(13) 0.0333(5) Uani d . 1 . .
H H34A 0.8595 0.2287 0.0739 0.040 Uiso calc R 1 . .
C C35 0.6546(2) 0.20845(12) 0.06601(13) 0.0316(5) Uani d . 1 . .
H H35A 0.6604 0.1617 0.0333 0.038 Uiso calc R 1 . .
C C36 0.5284(2) 0.23776(12) 0.09010(11) 0.0259(5) Uani d . 1 . .
H H36A 0.4469 0.2108 0.0739 0.031 Uiso calc R 1 . .
C C37 0.5193(2) 0.30628(11) 0.13780(10) 0.0207(4) Uani d . 1 . .
H H37A 0.4318 0.3259 0.1535 0.025 Uiso calc R 1 . .
C C51 0.88738(19) 0.57525(11) 0.07785(10) 0.0157(4) Uani d . 1 . .
C C52 0.8730(2) 0.51490(11) 0.02028(11) 0.0204(4) Uani d . 1 . .
H H52A 0.7861 0.4902 0.0118 0.024 Uiso calc R 1 . .
C C53 0.9849(2) 0.49093(12) -0.02443(11) 0.0236(4) Uani d . 1 . .
H H53A 0.9735 0.4505 -0.0637 0.028 Uiso calc R 1 . .
C C54 1.1129(2) 0.52537(12) -0.01237(11) 0.0231(4) Uani d . 1 . .
H H54A 1.1898 0.5078 -0.0421 0.028 Uiso calc R 1 . .
C C55 1.1272(2) 0.58591(12) 0.04381(11) 0.0227(4) Uani d . 1 . .
H H55A 1.2143 0.6106 0.0517 0.027 Uiso calc R 1 . .
C C56 1.0161(2) 0.61088(11) 0.08871(11) 0.0194(4) Uani d . 1 . .
H H56A 1.0277 0.6524 0.1270 0.023 Uiso calc R 1 . .
N N61 0.76301(16) 0.73814(9) 0.16149(9) 0.0179(3) Uani d . 1 . .
H H61N 0.6972 0.7403 0.1234 0.021 Uiso d R 1 . .
C C62 0.76841(19) 0.80551(11) 0.21117(10) 0.0173(4) Uani d . 1 . .
C C63 0.6967(2) 0.87592(11) 0.18892(12) 0.0217(4) Uani d . 1 . .
H H63A 0.6411 0.8750 0.1432 0.026 Uiso calc R 1 . .
C C64 0.7058(2) 0.94660(12) 0.23260(13) 0.0286(5) Uani d . 1 . .
H H64A 0.6594 0.9944 0.2156 0.034 Uiso calc R 1 . .
C C65 0.7825(2) 0.94832(13) 0.30131(13) 0.0328(5) Uani d . 1 . .
H H65A 0.7871 0.9965 0.3320 0.039 Uiso calc R 1 . .
C C66 0.8519(2) 0.87877(13) 0.32424(13) 0.0302(5) Uani d . 1 . .
H H66A 0.9041 0.8796 0.3712 0.036 Uiso calc R 1 . .
C C67 0.8468(2) 0.80757(12) 0.27986(11) 0.0221(4) Uani d . 1 . .
H H67A 0.8963 0.7606 0.2961 0.027 Uiso calc R 1 . .
C C71 0.48078(18) 0.65048(11) 0.14169(11) 0.0168(4) Uani d . 1 . .
C C72 0.49051(19) 0.66496(11) 0.06118(11) 0.0196(4) Uani d . 1 . .
H H72A 0.5510 0.6332 0.0299 0.024 Uiso calc R 1 . .
C C73 0.4118(2) 0.72570(12) 0.02695(12) 0.0236(4) Uani d . 1 . .
H H73A 0.4190 0.7353 -0.0278 0.028 Uiso calc R 1 . .
C C74 0.3232(2) 0.77245(12) 0.07143(13) 0.0276(5) Uani d . 1 . .
H H74A 0.2707 0.8146 0.0477 0.033 Uiso calc R 1 . .
C C75 0.3116(2) 0.75718(12) 0.15116(13) 0.0273(5) Uani d . 1 . .
H H75A 0.2506 0.7890 0.1820 0.033 Uiso calc R 1 . .
C C76 0.3880(2) 0.69600(11) 0.18629(11) 0.0216(4) Uani d . 1 . .
H H76A 0.3773 0.6850 0.2406 0.026 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 0.0016 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C1 N7 . . 99.56(13) ?
N2 C1 C6 . . 107.62(14) ?
N7 C1 C6 . . 104.06(13) ?
N2 C1 H1A . . 114.7 ?
N7 C1 H1A . . 114.7 ?
C6 C1 H1A . . 114.7 ?
C21 N2 C1 . . 119.82(15) ?
C21 N2 C3 . . 121.33(15) ?
C1 N2 C3 . . 105.70(13) ?
N31 C3 N2 . . 110.87(14) ?
N31 C3 C4 . . 115.18(15) ?
N2 C3 C4 . . 99.98(13) ?
N31 C3 H3A . . 110.1 ?
N2 C3 H3A . . 110.1 ?
C4 C3 H3A . . 110.1 ?
N7 C4 N5 . . 104.03(13) ?
N7 C4 C3 . . 100.84(13) ?
N5 C4 C3 . . 107.43(14) ?
N7 C4 H4A . . 114.4 ?
N5 C4 H4A . . 114.4 ?
C3 C4 H4A . . 114.4 ?
C51 N5 C6 . . 122.58(15) ?
C51 N5 C4 . . 119.89(14) ?
C6 N5 C4 . . 106.07(13) ?
N61 C6 N5 . . 108.27(13) ?
N61 C6 C1 . . 116.89(15) ?
N5 C6 C1 . . 99.55(13) ?
N61 C6 H6A . . 110.5 ?
N5 C6 H6A . . 110.5 ?
C1 C6 H6A . . 110.5 ?
C71 N7 C4 . . 119.85(14) ?
C71 N7 C1 . . 116.75(14) ?
C4 N7 C1 . . 94.11(13) ?
C22 C21 C26 . . 118.28(16) ?
C22 C21 N2 . . 120.50(16) ?
C26 C21 N2 . . 121.17(16) ?
C23 C22 C21 . . 120.80(17) ?
C23 C22 H22A . . 119.6 ?
C21 C22 H22A . . 119.6 ?
C24 C23 C22 . . 120.62(18) ?
C24 C23 H23A . . 119.7 ?
C22 C23 H23A . . 119.7 ?
C23 C24 C25 . . 118.97(18) ?
C23 C24 H24A . . 120.5 ?
C25 C24 H24A . . 120.5 ?
C24 C25 C26 . . 120.94(19) ?
C24 C25 H25A . . 119.5 ?
C26 C25 H25A . . 119.5 ?
C25 C26 C21 . . 120.38(18) ?
C25 C26 H26A . . 119.8 ?
C21 C26 H26A . . 119.8 ?
C32 N31 C3 . . 119.19(15) ?
C32 N31 H31N . . 114.8 ?
C3 N31 H31N . . 109.9 ?
C37 C32 C33 . . 118.39(16) ?
C37 C32 N31 . . 120.28(17) ?
C33 C32 N31 . . 121.24(17) ?
C34 C33 C32 . . 120.37(19) ?
C34 C33 H33A . . 119.8 ?
C32 C33 H33A . . 119.8 ?
C35 C34 C33 . . 121.0(2) ?
C35 C34 H34A . . 119.5 ?
C33 C34 H34A . . 119.5 ?
C36 C35 C34 . . 118.93(18) ?
C36 C35 H35A . . 120.5 ?
C34 C35 H35A . . 120.5 ?
C35 C36 C37 . . 120.77(19) ?
C35 C36 H36A . . 119.6 ?
C37 C36 H36A . . 119.6 ?
C36 C37 C32 . . 120.52(18) ?
C36 C37 H37A . . 119.7 ?
C32 C37 H37A . . 119.7 ?
C56 C51 C52 . . 118.57(17) ?
C56 C51 N5 . . 122.19(16) ?
C52 C51 N5 . . 119.16(16) ?
C53 C52 C51 . . 120.51(18) ?
C53 C52 H52A . . 119.7 ?
C51 C52 H52A . . 119.7 ?
C54 C53 C52 . . 120.67(18) ?
C54 C53 H53A . . 119.7 ?
C52 C53 H53A . . 119.7 ?
C53 C54 C55 . . 119.03(18) ?
C53 C54 H54A . . 120.5 ?
C55 C54 H54A . . 120.5 ?
C54 C55 C56 . . 120.97(18) ?
C54 C55 H55A . . 119.5 ?
C56 C55 H55A . . 119.5 ?
C55 C56 C51 . . 120.24(17) ?
C55 C56 H56A . . 119.9 ?
C51 C56 H56A . . 119.9 ?
C62 N61 C6 . . 123.55(14) ?
C62 N61 H61N . . 115.4 ?
C6 N61 H61N . . 109.8 ?
N61 C62 C67 . . 123.32(17) ?
N61 C62 C63 . . 118.01(16) ?
C67 C62 C63 . . 118.60(17) ?
C64 C63 C62 . . 120.89(18) ?
C64 C63 H63A . . 119.6 ?
C62 C63 H63A . . 119.6 ?
C63 C64 C65 . . 120.44(19) ?
C63 C64 H64A . . 119.8 ?
C65 C64 H64A . . 119.8 ?
C66 C65 C64 . . 118.98(19) ?
C66 C65 H65A . . 120.5 ?
C64 C65 H65A . . 120.5 ?
C65 C66 C67 . . 121.38(19) ?
C65 C66 H66A . . 119.3 ?
C67 C66 H66A . . 119.3 ?
C66 C67 C62 . . 119.67(19) ?
C66 C67 H67A . . 120.2 ?
C62 C67 H67A . . 120.2 ?
C72 C71 C76 . . 119.23(17) ?
C72 C71 N7 . . 122.79(17) ?
C76 C71 N7 . . 117.96(16) ?
C73 C72 C71 . . 119.93(18) ?
C73 C72 H72A . . 120.0 ?
C71 C72 H72A . . 120.0 ?
C74 C73 C72 . . 120.86(18) ?
C74 C73 H73A . . 119.6 ?
C72 C73 H73A . . 119.6 ?
C73 C74 C75 . . 119.27(19) ?
C73 C74 H74A . . 120.4 ?
C75 C74 H74A . . 120.4 ?
C76 C75 C74 . . 120.74(19) ?
C76 C75 H75A . . 119.6 ?
C74 C75 H75A . . 119.6 ?
C75 C76 C71 . . 119.91(18) ?
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
C1 N2 . 1.469(2) ?
C1 N7 . 1.472(2) ?
C1 C6 . 1.566(2) ?
C1 H1A . 1.0000 ?
N2 C21 . 1.402(2) ?
N2 C3 . 1.472(2) ?
C3 N31 . 1.454(2) ?
C3 C4 . 1.540(2) ?
C3 H3A . 1.0000 ?
C4 N7 . 1.451(2) ?
C4 N5 . 1.480(2) ?
C4 H4A . 1.0000 ?
N5 C51 . 1.406(2) ?
N5 C6 . 1.466(2) ?
C6 N61 . 1.451(2) ?
C6 H6A . 1.0000 ?
N7 C71 . 1.430(2) ?
C21 C22 . 1.399(2) ?
C21 C26 . 1.400(3) ?
C22 C23 . 1.387(3) ?
C22 H22A . 0.9500 ?
C23 C24 . 1.387(3) ?
C23 H23A . 0.9500 ?
C24 C25 . 1.387(3) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.389(3) ?
C25 H25A . 0.9500 ?
C26 H26A . 0.9500 ?
N31 C32 . 1.402(2) ?
N31 H31N . 0.9006 ?
C32 C37 . 1.398(3) ?
C32 C33 . 1.398(3) ?
C33 C34 . 1.388(3) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.384(3) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.383(3) ?
C35 H35A . 0.9500 ?
C36 C37 . 1.391(3) ?
C36 H36A . 0.9500 ?
C37 H37A . 0.9500 ?
C51 C56 . 1.396(3) ?
C51 C52 . 1.402(3) ?
C52 C53 . 1.387(3) ?
C52 H52A . 0.9500 ?
C53 C54 . 1.385(3) ?
C53 H53A . 0.9500 ?
C54 C55 . 1.388(3) ?
C54 H54A . 0.9500 ?
C55 C56 . 1.388(3) ?
C55 H55A . 0.9500 ?
C56 H56A . 0.9500 ?
N61 C62 . 1.394(2) ?
N61 H61N . 0.9140 ?
C62 C67 . 1.399(3) ?
C62 C63 . 1.402(3) ?
C63 C64 . 1.381(3) ?
C63 H63A . 0.9500 ?
C64 C65 . 1.390(3) ?
C64 H64A . 0.9500 ?
C65 C66 . 1.383(3) ?
C65 H65A . 0.9500 ?
C66 C67 . 1.393(3) ?
C66 H66A . 0.9500 ?
C67 H67A . 0.9500 ?
C71 C72 . 1.397(2) ?
C71 C76 . 1.398(3) ?
C72 C73 . 1.386(3) ?
C72 H72A . 0.9500 ?
C73 C74 . 1.382(3) ?
C73 H73A . 0.9500 ?
C74 C75 . 1.388(3) ?
C74 H74A . 0.9500 ?
C75 C76 . 1.386(3) ?
C75 H75A . 0.9500 ?
C76 H76A . 0.9500 ?
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
N7 C1 N2 C21 . . . . 179.24(14) ?
C6 C1 N2 C21 . . . . 71.05(19) ?
N7 C1 N2 C3 . . . . 37.63(16) ?
C6 C1 N2 C3 . . . . -70.55(16) ?
C21 N2 C3 N31 . . . . 95.41(19) ?
C1 N2 C3 N31 . . . . -123.70(15) ?
C21 N2 C3 C4 . . . . -142.62(16) ?
C1 N2 C3 C4 . . . . -1.74(17) ?
N31 C3 C4 N7 . . . . 83.41(17) ?
N2 C3 C4 N7 . . . . -35.43(16) ?
N31 C3 C4 N5 . . . . -167.99(14) ?
N2 C3 C4 N5 . . . . 73.16(16) ?
N7 C4 N5 C51 . . . . 179.59(14) ?
C3 C4 N5 C51 . . . . 73.24(19) ?
N7 C4 N5 C6 . . . . 35.30(16) ?
C3 C4 N5 C6 . . . . -71.05(16) ?
C51 N5 C6 N61 . . . . 93.00(19) ?
C4 N5 C6 N61 . . . . -123.91(15) ?
C51 N5 C6 C1 . . . . -144.42(16) ?
C4 N5 C6 C1 . . . . -1.33(16) ?
N2 C1 C6 N61 . . . . -171.17(14) ?
N7 C1 C6 N61 . . . . 83.81(17) ?
N2 C1 C6 N5 . . . . 72.62(15) ?
N7 C1 C6 N5 . . . . -32.40(16) ?
N5 C4 N7 C71 . . . . 70.92(18) ?
C3 C4 N7 C71 . . . . -177.85(14) ?
N5 C4 N7 C1 . . . . -53.25(15) ?
C3 C4 N7 C1 . . . . 57.98(14) ?
N2 C1 N7 C71 . . . . 174.81(14) ?
C6 C1 N7 C71 . . . . -74.18(17) ?
N2 C1 N7 C4 . . . . -58.68(14) ?
C6 C1 N7 C4 . . . . 52.34(15) ?
C1 N2 C21 C22 . . . . 27.5(2) ?
C3 N2 C21 C22 . . . . 163.02(15) ?
C1 N2 C21 C26 . . . . -155.37(17) ?
C3 N2 C21 C26 . . . . -19.8(2) ?
C26 C21 C22 C23 . . . . 0.3(3) ?
N2 C21 C22 C23 . . . . 177.56(16) ?
C21 C22 C23 C24 . . . . 0.7(3) ?
C22 C23 C24 C25 . . . . -0.7(3) ?
C23 C24 C25 C26 . . . . -0.3(3) ?
C24 C25 C26 C21 . . . . 1.3(3) ?
C22 C21 C26 C25 . . . . -1.3(3) ?
N2 C21 C26 C25 . . . . -178.49(16) ?
N2 C3 N31 C32 . . . . -169.47(15) ?
C4 C3 N31 C32 . . . . 77.9(2) ?
C3 N31 C32 C37 . . . . -137.18(17) ?
C3 N31 C32 C33 . . . . 46.4(2) ?
C37 C32 C33 C34 . . . . -0.5(3) ?
N31 C32 C33 C34 . . . . 176.03(18) ?
C32 C33 C34 C35 . . . . 0.1(3) ?
C33 C34 C35 C36 . . . . 0.1(3) ?
C34 C35 C36 C37 . . . . 0.1(3) ?
C35 C36 C37 C32 . . . . -0.6(3) ?
C33 C32 C37 C36 . . . . 0.7(3) ?
N31 C32 C37 C36 . . . . -175.83(16) ?
C6 N5 C51 C56 . . . . -12.2(3) ?
C4 N5 C51 C56 . . . . -150.44(16) ?
C6 N5 C51 C52 . . . . 171.14(15) ?
C4 N5 C51 C52 . . . . 32.9(2) ?
C56 C51 C52 C53 . . . . 0.4(3) ?
N5 C51 C52 C53 . . . . 177.24(17) ?
C51 C52 C53 C54 . . . . 0.8(3) ?
C52 C53 C54 C55 . . . . -1.7(3) ?
C53 C54 C55 C56 . . . . 1.3(3) ?
C54 C55 C56 C51 . . . . -0.1(3) ?
C52 C51 C56 C55 . . . . -0.8(3) ?
N5 C51 C56 C55 . . . . -177.50(16) ?
N5 C6 N61 C62 . . . . -178.74(16) ?
C1 C6 N61 C62 . . . . 70.0(2) ?
C6 N61 C62 C67 . . . . 29.8(3) ?
C6 N61 C62 C63 . . . . -153.34(17) ?
N61 C62 C63 C64 . . . . -175.32(18) ?
C67 C62 C63 C64 . . . . 1.7(3) ?
C62 C63 C64 C65 . . . . -2.4(3) ?
C63 C64 C65 C66 . . . . 1.4(3) ?
C64 C65 C66 C67 . . . . 0.3(3) ?
C65 C66 C67 C62 . . . . -1.0(3) ?
N61 C62 C67 C66 . . . . 176.84(18) ?
C63 C62 C67 C66 . . . . 0.0(3) ?
C4 N7 C71 C72 . . . . 2.7(2) ?
C1 N7 C71 C72 . . . . 115.13(19) ?
C4 N7 C71 C76 . . . . -178.65(16) ?
C1 N7 C71 C76 . . . . -66.2(2) ?
C76 C71 C72 C73 . . . . 2.1(3) ?
N7 C71 C72 C73 . . . . -179.29(16) ?
C71 C72 C73 C74 . . . . -0.1(3) ?
C72 C73 C74 C75 . . . . -1.0(3) ?
C73 C74 C75 C76 . . . . 0.2(3) ?
C74 C75 C76 C71 . . . . 1.8(3) ?
C72 C71 C76 C75 . . . . -2.9(3) ?
N7 C71 C76 C75 . . . . 178.37(17) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24742704
