#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:15:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/14/1561434.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561434
loop_
_publ_author_name
'Qin, Ling'
'Qiao, Wen-Cheng'
'Zuo, Wei-Juan'
'Zeng, Si-Ying'
'Mei, Cao'
'Liu, Chang-Jiang'
_publ_section_title
;
 Two Zn coordination polymers with meso-helical chains based on
 mononuclear or dinuclear cluster units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              53
_journal_page_last               57
_journal_paper_doi               10.1016/j.jssc.2016.04.021
_journal_volume                  239
_journal_year                    2016
_chemical_formula_moiety         'C56 H40 N6'
_chemical_formula_sum            'C56 H40 N6'
_chemical_formula_weight         796.94
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.956(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.293(2)
_cell_length_b                   16.709(2)
_cell_length_c                   17.586(2)
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.481
_cell_measurement_theta_min      2.584
_cell_volume                     4781.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex Smart CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8383
_refine_ls_number_restraints     1393
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0816P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                4182
_reflns_number_total             8383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-239-55.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P21/c  '
_cod_database_code               1561434
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4264(2) -0.2326(2) 0.4177(3) 0.0982(12) Uani 1 1 d . . .
N2 N 0.30260(14) 0.26196(14) 0.38369(16) 0.0544(7) Uani 1 1 d . . .
N3 N -0.1895(2) 0.4066(2) 0.2694(2) 0.0999(12) Uani 1 1 d . . .
N4 N 0.73430(14) 0.68526(14) 0.37619(15) 0.0535(7) Uani 1 1 d . . .
N5 N 1.2435(2) 0.5786(3) 0.4409(3) 0.1191(15) Uani 1 1 d . . .
N6 N 0.6076(5) 1.1734(3) 0.3056(3) 0.150(2) Uani 1 1 d . . .
C1 C 0.4136(3) -0.1958(3) 0.3515(3) 0.0944(12) Uani 1 1 d U . .
H1 H 0.4186 -0.2256 0.3073 0.113 Uiso 1 1 calc R . .
C2 C 0.3932(2) -0.1158(2) 0.3442(2) 0.0803(10) Uani 1 1 d U . .
H2 H 0.3842 -0.0934 0.2960 0.096 Uiso 1 1 calc R . .
C3 C 0.3862(2) -0.06917(19) 0.4081(2) 0.0602(8) Uani 1 1 d U . .
C4 C 0.3995(2) -0.1076(2) 0.4760(2) 0.0782(10) Uani 1 1 d U . .
H4 H 0.3954 -0.0796 0.5214 0.094 Uiso 1 1 calc R . .
C5 C 0.4188(3) -0.1878(3) 0.4778(3) 0.0925(12) Uani 1 1 d U . .
H5 H 0.4270 -0.2118 0.5253 0.111 Uiso 1 1 calc R . .
C6 C 0.36440(19) 0.01718(18) 0.40290(19) 0.0546(8) Uani 1 1 d U . .
C7 C 0.3188(2) 0.04611(19) 0.3403(2) 0.0615(9) Uani 1 1 d U . .
H7 H 0.3010 0.0109 0.3020 0.074 Uiso 1 1 calc R . .
C8 C 0.29928(19) 0.12599(19) 0.3337(2) 0.0591(8) Uani 1 1 d U . .
H8 H 0.2697 0.1443 0.2906 0.071 Uiso 1 1 calc R . .
C9 C 0.32332(18) 0.17929(18) 0.39077(19) 0.0517(7) Uani 1 1 d U . .
C10 C 0.3690(2) 0.15095(19) 0.45304(19) 0.0583(8) Uani 1 1 d U . .
H10 H 0.3867 0.1861 0.4915 0.070 Uiso 1 1 calc R . .
C11 C 0.3887(2) 0.07138(19) 0.45875(19) 0.0593(8) Uani 1 1 d U . .
H11 H 0.4193 0.0534 0.5015 0.071 Uiso 1 1 calc R . .
C12 C 0.22072(19) 0.28315(18) 0.36283(18) 0.0517(7) Uani 1 1 d U . .
C13 C 0.20190(19) 0.34684(19) 0.31460(19) 0.0566(8) Uani 1 1 d U . .
H13 H 0.2442 0.3756 0.2939 0.068 Uiso 1 1 calc R . .
C14 C 0.12229(19) 0.3681(2) 0.29687(19) 0.0586(8) Uani 1 1 d U . .
H14 H 0.1119 0.4119 0.2652 0.070 Uiso 1 1 calc R . .
C15 C 0.05657(19) 0.3268(2) 0.3244(2) 0.0591(8) Uani 1 1 d U . .
C16 C 0.0749(2) 0.2608(2) 0.3695(2) 0.0655(9) Uani 1 1 d U . .
H16 H 0.0323 0.2300 0.3870 0.079 Uiso 1 1 calc R . .
C17 C 0.15553(19) 0.2394(2) 0.3892(2) 0.0623(9) Uani 1 1 d U . .
H17 H 0.1660 0.1953 0.4204 0.075 Uiso 1 1 calc R . .
C18 C -0.02874(19) 0.3529(2) 0.3060(2) 0.0634(9) Uani 1 1 d U . .
C19 C -0.0468(2) 0.4328(2) 0.2945(2) 0.0791(10) Uani 1 1 d U . .
H19 H -0.0053 0.4710 0.2990 0.095 Uiso 1 1 calc R . .
C20 C -0.1274(2) 0.4560(3) 0.2760(3) 0.0895(12) Uani 1 1 d U . .
H20 H -0.1377 0.5101 0.2677 0.107 Uiso 1 1 calc R . .
C21 C -0.1722(2) 0.3308(3) 0.2811(3) 0.0930(12) Uani 1 1 d U . .
H21 H -0.2154 0.2944 0.2771 0.112 Uiso 1 1 calc R . .
C22 C -0.0943(2) 0.3006(2) 0.2991(2) 0.0796(10) Uani 1 1 d U . .
H22 H -0.0863 0.2460 0.3064 0.096 Uiso 1 1 calc R . .
C23 C 0.36575(18) 0.32086(18) 0.38831(17) 0.0481(7) Uani 1 1 d U . .
C24 C 0.34949(18) 0.39889(18) 0.40882(18) 0.0525(8) Uani 1 1 d U . .
H24 H 0.2971 0.4123 0.4232 0.063 Uiso 1 1 calc R . .
C25 C 0.40902(17) 0.45694(18) 0.40835(18) 0.0498(8) Uani 1 1 d U . .
H25 H 0.3952 0.5093 0.4205 0.060 Uiso 1 1 calc R . .
C26 C 0.48920(17) 0.44005(16) 0.39035(17) 0.0439(7) Uani 1 1 d U . .
C27 C 0.50528(18) 0.36001(17) 0.37305(17) 0.0498(8) Uani 1 1 d U . .
H27 H 0.5585 0.3455 0.3623 0.060 Uiso 1 1 calc R . .
C28 C 0.44543(18) 0.30213(18) 0.37139(17) 0.0501(7) Uani 1 1 d U . .
H28 H 0.4586 0.2498 0.3588 0.060 Uiso 1 1 calc R . .
C29 C 0.55272(16) 0.50328(17) 0.38779(16) 0.0428(7) Uani 1 1 d U . .
C30 C 0.53665(18) 0.58281(18) 0.40647(17) 0.0500(7) Uani 1 1 d U . .
H30 H 0.4844 0.5962 0.4212 0.060 Uiso 1 1 calc R . .
C31 C 0.59477(18) 0.64176(18) 0.40398(18) 0.0508(7) Uani 1 1 d U . .
H31 H 0.5815 0.6937 0.4177 0.061 Uiso 1 1 calc R . .
C32 C 0.67322(17) 0.62491(17) 0.38115(17) 0.0479(7) Uani 1 1 d U . .
C33 C 0.69013(18) 0.54659(18) 0.36230(18) 0.0528(8) Uani 1 1 d U . .
H33 H 0.7420 0.5335 0.3465 0.063 Uiso 1 1 calc R . .
C34 C 0.63167(17) 0.48758(18) 0.36648(17) 0.0506(8) Uani 1 1 d U . .
H34 H 0.6457 0.4353 0.3546 0.061 Uiso 1 1 calc R . .
C35 C 0.81887(18) 0.66403(17) 0.38586(19) 0.0516(7) Uani 1 1 d U . .
C36 C 0.87324(19) 0.68762(19) 0.33242(19) 0.0584(8) Uani 1 1 d U . .
H36 H 0.8542 0.7162 0.2897 0.070 Uiso 1 1 calc R . .
C37 C 0.95492(19) 0.6692(2) 0.3420(2) 0.0617(9) Uani 1 1 d U . .
H37 H 0.9904 0.6849 0.3050 0.074 Uiso 1 1 calc R . .
C38 C 0.98637(19) 0.62753(19) 0.4054(2) 0.0581(8) Uani 1 1 d U . .
C39 C 0.93091(19) 0.6042(2) 0.4584(2) 0.0602(8) Uani 1 1 d U . .
H39 H 0.9499 0.5762 0.5015 0.072 Uiso 1 1 calc R . .
C40 C 0.84847(19) 0.62161(19) 0.44864(19) 0.0583(8) Uani 1 1 d U . .
H40 H 0.8125 0.6046 0.4847 0.070 Uiso 1 1 calc R . .
C41 C 1.0753(2) 0.6096(2) 0.4168(2) 0.0634(9) Uani 1 1 d U . .
C42 C 1.1244(2) 0.5963(2) 0.3570(3) 0.0841(11) Uani 1 1 d U . .
H42 H 1.1024 0.5978 0.3072 0.101 Uiso 1 1 calc R . .
C43 C 1.2080(3) 0.5806(3) 0.3719(3) 0.1019(13) Uani 1 1 d U . .
H43 H 1.2403 0.5711 0.3308 0.122 Uiso 1 1 calc R . .
C44 C 1.1960(3) 0.5911(3) 0.4977(3) 0.1005(13) Uani 1 1 d U . .
H44 H 1.2198 0.5891 0.5469 0.121 Uiso 1 1 calc R . .
C45 C 1.1135(2) 0.6068(2) 0.4888(2) 0.0814(10) Uani 1 1 d U . .
H45 H 1.0831 0.6156 0.5314 0.098 Uiso 1 1 calc R . .
C46 C 0.71371(19) 0.76597(18) 0.36308(18) 0.0506(7) Uani 1 1 d U . .
C47 C 0.64636(19) 0.78826(19) 0.31756(19) 0.0566(8) Uani 1 1 d U . .
H47 H 0.6135 0.7491 0.2939 0.068 Uiso 1 1 calc R . .
C48 C 0.6270(2) 0.8676(2) 0.3066(2) 0.0638(9) Uani 1 1 d U . .
H48 H 0.5803 0.8810 0.2767 0.077 Uiso 1 1 calc R . .
C49 C 0.6748(2) 0.9279(2) 0.3389(2) 0.0666(9) Uani 1 1 d U . .
C50 C 0.7441(2) 0.9054(2) 0.3822(2) 0.0706(9) Uani 1 1 d U . .
H50 H 0.7787 0.9446 0.4034 0.085 Uiso 1 1 calc R . .
C51 C 0.7630(2) 0.82606(19) 0.39455(19) 0.0612(8) Uani 1 1 d U . .
H51 H 0.8097 0.8126 0.4245 0.073 Uiso 1 1 calc R . .
C52 C 0.6528(3) 1.0128(2) 0.3268(2) 0.0782(10) Uani 1 1 d U . .
C53 C 0.5743(3) 1.0360(3) 0.3022(3) 0.1048(13) Uani 1 1 d U . .
H53 H 0.5343 0.9973 0.2914 0.126 Uiso 1 1 calc R . .
C54 C 0.5547(4) 1.1162(4) 0.2934(3) 0.1287(16) Uani 1 1 d U . .
H54 H 0.5010 1.1297 0.2780 0.154 Uiso 1 1 calc R . .
C55 C 0.6813(5) 1.1544(3) 0.3304(4) 0.1371(17) Uani 1 1 d U . .
H55 H 0.7184 1.1953 0.3426 0.165 Uiso 1 1 calc R . .
C56 C 0.7083(3) 1.0737(3) 0.3398(3) 0.1156(13) Uani 1 1 d U . .
H56 H 0.7627 1.0625 0.3546 0.139 Uiso 1 1 calc R . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
C5 N1 C1 115.4(4) . .
C12 N2 C23 120.8(2) . .
C12 N2 C9 118.8(2) . .
C23 N2 C9 119.8(2) . .
C20 N3 C21 115.9(3) . .
C46 N4 C32 121.9(2) . .
C46 N4 C35 118.7(2) . .
C32 N4 C35 119.4(2) . .
C44 N5 C43 116.6(4) . .
C54 N6 C55 118.1(5) . .
N1 C1 C2 123.9(4) . .
N1 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 120.0(4) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 115.6(3) . .
C4 C3 C6 122.5(3) . .
C2 C3 C6 121.8(3) . .
C3 C4 C5 120.3(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 124.8(4) . .
N1 C5 H5 117.6 . .
C4 C5 H5 117.6 . .
C11 C6 C7 117.4(3) . .
C11 C6 C3 122.3(3) . .
C7 C6 C3 120.3(3) . .
C8 C7 C6 121.3(3) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 120.5(3) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 118.5(3) . .
C10 C9 N2 121.2(3) . .
C8 C9 N2 120.2(3) . .
C11 C10 C9 120.5(3) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C6 121.8(3) . .
C10 C11 H11 119.1 . .
C6 C11 H11 119.1 . .
C13 C12 C17 117.4(3) . .
C13 C12 N2 121.9(3) . .
C17 C12 N2 120.7(3) . .
C14 C13 C12 121.2(3) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 122.2(3) . .
C13 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C16 C15 C14 116.8(3) . .
C16 C15 C18 122.3(3) . .
C14 C15 C18 120.9(3) . .
C15 C16 C17 121.5(3) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C12 C17 C16 120.8(3) . .
C12 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C19 C18 C22 116.2(3) . .
C19 C18 C15 120.6(3) . .
C22 C18 C15 123.2(3) . .
C18 C19 C20 119.6(4) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
N3 C20 C19 124.2(4) . .
N3 C20 H20 117.9 . .
C19 C20 H20 117.9 . .
N3 C21 C22 125.0(4) . .
N3 C21 H21 117.5 . .
C22 C21 H21 117.5 . .
C18 C22 C21 119.0(4) . .
C18 C22 H22 120.5 . .
C21 C22 H22 120.5 . .
C28 C23 C24 117.7(3) . .
C28 C23 N2 121.0(3) . .
C24 C23 N2 121.3(3) . .
C25 C24 C23 121.4(3) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C24 C25 C26 122.1(3) . .
C24 C25 H25 119.0 . .
C26 C25 H25 119.0 . .
C25 C26 C27 115.6(3) . .
C25 C26 C29 121.9(3) . .
C27 C26 C29 122.4(3) . .
C28 C27 C26 122.5(3) . .
C28 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
C23 C28 C27 120.7(3) . .
C23 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C34 C29 C30 115.6(3) . .
C34 C29 C26 122.3(3) . .
C30 C29 C26 122.1(3) . .
C31 C30 C29 122.6(3) . .
C31 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C30 C31 C32 120.8(3) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C33 C32 C31 117.4(3) . .
C33 C32 N4 120.5(3) . .
C31 C32 N4 122.1(3) . .
C34 C33 C32 121.3(3) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C33 C34 C29 122.3(3) . .
C33 C34 H34 118.8 . .
C29 C34 H34 118.8 . .
C40 C35 C36 118.8(3) . .
C40 C35 N4 121.3(3) . .
C36 C35 N4 119.9(3) . .
C37 C36 C35 120.4(3) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C36 C37 C38 121.9(3) . .
C36 C37 H37 119.1 . .
C38 C37 H37 119.1 . .
C39 C38 C37 117.0(3) . .
C39 C38 C41 121.2(3) . .
C37 C38 C41 121.8(3) . .
C40 C39 C38 121.5(3) . .
C40 C39 H39 119.3 . .
C38 C39 H39 119.3 . .
C35 C40 C39 120.5(3) . .
C35 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C42 C41 C45 116.4(3) . .
C42 C41 C38 122.3(3) . .
C45 C41 C38 121.4(3) . .
C41 C42 C43 119.2(4) . .
C41 C42 H42 120.4 . .
C43 C42 H42 120.4 . .
N5 C43 C42 123.8(4) . .
N5 C43 H43 118.1 . .
C42 C43 H43 118.1 . .
N5 C44 C45 123.9(4) . .
N5 C44 H44 118.1 . .
C45 C44 H44 118.1 . .
C41 C45 C44 120.2(4) . .
C41 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C47 C46 C51 117.7(3) . .
C47 C46 N4 122.1(3) . .
C51 C46 N4 120.1(3) . .
C48 C47 C46 120.9(3) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C47 C48 C49 121.8(3) . .
C47 C48 H48 119.1 . .
C49 C48 H48 119.1 . .
C50 C49 C48 117.1(3) . .
C50 C49 C52 121.8(4) . .
C48 C49 C52 121.1(4) . .
C51 C50 C49 121.4(3) . .
C51 C50 H50 119.3 . .
C49 C50 H50 119.3 . .
C50 C51 C46 121.0(3) . .
C50 C51 H51 119.5 . .
C46 C51 H51 119.5 . .
C56 C52 C53 115.7(4) . .
C56 C52 C49 122.4(4) . .
C53 C52 C49 121.8(4) . .
C54 C53 C52 120.7(5) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
N6 C54 C53 123.2(6) . .
N6 C54 H54 118.4 . .
C53 C54 H54 118.4 . .
N6 C55 C56 123.1(6) . .
N6 C55 H55 118.5 . .
C56 C55 H55 118.5 . .
C52 C56 C55 119.1(5) . .
C52 C56 H56 120.5 . .
C55 C56 H56 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.306(5) .
N1 C1 1.324(5) .
N2 C12 1.410(4) .
N2 C23 1.423(4) .
N2 C9 1.426(4) .
N3 C20 1.306(5) .
N3 C21 1.312(5) .
N4 C46 1.406(4) .
N4 C32 1.423(4) .
N4 C35 1.424(4) .
N5 C44 1.311(6) .
N5 C43 1.317(6) .
N6 C54 1.298(7) .
N6 C55 1.296(7) .
C1 C2 1.382(5) .
C1 H1 0.9300 .
C2 C3 1.378(5) .
C2 H2 0.9300 .
C3 C4 1.364(5) .
C3 C6 1.487(4) .
C4 C5 1.375(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C11 1.379(4) .
C6 C7 1.382(4) .
C7 C8 1.376(4) .
C7 H7 0.9300 .
C8 C9 1.383(4) .
C8 H8 0.9300 .
C9 C10 1.376(4) .
C10 C11 1.370(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.385(4) .
C12 C17 1.389(4) .
C13 C14 1.365(4) .
C13 H13 0.9300 .
C14 C15 1.383(4) .
C14 H14 0.9300 .
C15 C16 1.382(5) .
C15 C18 1.477(4) .
C16 C17 1.388(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.379(5) .
C18 C22 1.380(5) .
C19 C20 1.392(5) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.386(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C28 1.383(4) .
C23 C24 1.382(4) .
C24 C25 1.372(4) .
C24 H24 0.9300 .
C25 C26 1.389(4) .
C25 H25 0.9300 .
C26 C27 1.399(4) .
C26 C29 1.481(4) .
C27 C28 1.373(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C34 1.383(4) .
C29 C30 1.397(4) .
C30 C31 1.369(4) .
C30 H30 0.9300 .
C31 C32 1.388(4) .
C31 H31 0.9300 .
C32 C33 1.381(4) .
C33 C34 1.376(4) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C40 1.378(4) .
C35 C36 1.382(4) .
C36 C37 1.368(4) .
C36 H36 0.9300 .
C37 C38 1.390(4) .
C37 H37 0.9300 .
C38 C39 1.387(4) .
C38 C41 1.483(4) .
C39 C40 1.376(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.372(5) .
C41 C45 1.382(5) .
C42 C43 1.397(6) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 C45 1.372(5) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.376(4) .
C46 C51 1.384(4) .
C47 C48 1.374(4) .
C47 H47 0.9300 .
C48 C49 1.378(5) .
C48 H48 0.9300 .
C49 C50 1.381(5) .
C49 C52 1.476(5) .
C50 C51 1.375(4) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C56 1.372(6) .
C52 C53 1.385(6) .
C53 C54 1.384(6) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C56 1.424(7) .
C55 H55 0.9300 .
C56 H56 0.9300 .
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 -0.2(7) . . . .
N1 C1 C2 C3 0.9(7) . . . .
C1 C2 C3 C4 -0.8(6) . . . .
C1 C2 C3 C6 180.0(4) . . . .
C2 C3 C4 C5 0.2(5) . . . .
C6 C3 C4 C5 179.4(3) . . . .
C1 N1 C5 C4 -0.4(7) . . . .
C3 C4 C5 N1 0.4(7) . . . .
C4 C3 C6 C11 28.2(5) . . . .
C2 C3 C6 C11 -152.7(4) . . . .
C4 C3 C6 C7 -152.3(3) . . . .
C2 C3 C6 C7 26.8(5) . . . .
C11 C6 C7 C8 0.7(5) . . . .
C3 C6 C7 C8 -178.8(3) . . . .
C6 C7 C8 C9 -1.5(5) . . . .
C7 C8 C9 C10 1.8(5) . . . .
C7 C8 C9 N2 -179.8(3) . . . .
C12 N2 C9 C10 -132.8(3) . . . .
C23 N2 C9 C10 55.0(4) . . . .
C12 N2 C9 C8 48.8(4) . . . .
C23 N2 C9 C8 -123.5(3) . . . .
C8 C9 C10 C11 -1.2(5) . . . .
N2 C9 C10 C11 -179.7(3) . . . .
C9 C10 C11 C6 0.4(5) . . . .
C7 C6 C11 C10 -0.2(5) . . . .
C3 C6 C11 C10 179.3(3) . . . .
C23 N2 C12 C13 30.1(5) . . . .
C9 N2 C12 C13 -142.1(3) . . . .
C23 N2 C12 C17 -151.1(3) . . . .
C9 N2 C12 C17 36.7(4) . . . .
C17 C12 C13 C14 3.2(5) . . . .
N2 C12 C13 C14 -177.9(3) . . . .
C12 C13 C14 C15 -1.4(5) . . . .
C13 C14 C15 C16 -1.8(5) . . . .
C13 C14 C15 C18 178.2(3) . . . .
C14 C15 C16 C17 3.1(5) . . . .
C18 C15 C16 C17 -176.9(3) . . . .
C13 C12 C17 C16 -2.0(5) . . . .
N2 C12 C17 C16 179.2(3) . . . .
C15 C16 C17 C12 -1.2(5) . . . .
C16 C15 C18 C19 148.9(4) . . . .
C14 C15 C18 C19 -31.1(5) . . . .
C16 C15 C18 C22 -31.3(5) . . . .
C14 C15 C18 C22 148.7(4) . . . .
C22 C18 C19 C20 -0.9(6) . . . .
C15 C18 C19 C20 179.0(4) . . . .
C21 N3 C20 C19 -0.3(7) . . . .
C18 C19 C20 N3 1.0(7) . . . .
C20 N3 C21 C22 -0.3(7) . . . .
C19 C18 C22 C21 0.3(6) . . . .
C15 C18 C22 C21 -179.6(4) . . . .
N3 C21 C22 C18 0.3(7) . . . .
C12 N2 C23 C28 -147.8(3) . . . .
C9 N2 C23 C28 24.3(4) . . . .
C12 N2 C23 C24 31.3(4) . . . .
C9 N2 C23 C24 -156.6(3) . . . .
C28 C23 C24 C25 3.6(5) . . . .
N2 C23 C24 C25 -175.6(3) . . . .
C23 C24 C25 C26 -2.6(5) . . . .
C24 C25 C26 C27 -0.2(4) . . . .
C24 C25 C26 C29 178.2(3) . . . .
C25 C26 C27 C28 2.1(4) . . . .
C29 C26 C27 C28 -176.4(3) . . . .
C24 C23 C28 C27 -1.8(4) . . . .
N2 C23 C28 C27 177.4(3) . . . .
C26 C27 C28 C23 -1.1(5) . . . .
C25 C26 C29 C34 -176.9(3) . . . .
C27 C26 C29 C34 1.4(4) . . . .
C25 C26 C29 C30 2.8(4) . . . .
C27 C26 C29 C30 -178.8(3) . . . .
C34 C29 C30 C31 0.1(4) . . . .
C26 C29 C30 C31 -179.7(3) . . . .
C29 C30 C31 C32 1.1(5) . . . .
C30 C31 C32 C33 -0.9(4) . . . .
C30 C31 C32 N4 178.4(3) . . . .
C46 N4 C32 C33 152.7(3) . . . .
C35 N4 C32 C33 -28.3(4) . . . .
C46 N4 C32 C31 -26.6(4) . . . .
C35 N4 C32 C31 152.5(3) . . . .
C31 C32 C33 C34 -0.4(5) . . . .
N4 C32 C33 C34 -179.7(3) . . . .
C32 C33 C34 C29 1.6(5) . . . .
C30 C29 C34 C33 -1.4(4) . . . .
C26 C29 C34 C33 178.4(3) . . . .
C46 N4 C35 C40 126.5(3) . . . .
C32 N4 C35 C40 -52.5(4) . . . .
C46 N4 C35 C36 -52.0(4) . . . .
C32 N4 C35 C36 128.9(3) . . . .
C40 C35 C36 C37 -0.1(5) . . . .
N4 C35 C36 C37 178.5(3) . . . .
C35 C36 C37 C38 -0.9(5) . . . .
C36 C37 C38 C39 1.0(5) . . . .
C36 C37 C38 C41 -178.2(3) . . . .
C37 C38 C39 C40 0.0(5) . . . .
C41 C38 C39 C40 179.1(3) . . . .
C36 C35 C40 C39 1.0(5) . . . .
N4 C35 C40 C39 -177.6(3) . . . .
C38 C39 C40 C35 -0.9(5) . . . .
C39 C38 C41 C42 148.8(4) . . . .
C37 C38 C41 C42 -32.0(5) . . . .
C39 C38 C41 C45 -32.3(5) . . . .
C37 C38 C41 C45 146.9(4) . . . .
C45 C41 C42 C43 0.4(6) . . . .
C38 C41 C42 C43 179.3(4) . . . .
C44 N5 C43 C42 1.0(8) . . . .
C41 C42 C43 N5 -0.8(7) . . . .
C43 N5 C44 C45 -0.9(8) . . . .
C42 C41 C45 C44 -0.3(6) . . . .
C38 C41 C45 C44 -179.2(4) . . . .
N5 C44 C45 C41 0.6(7) . . . .
C32 N4 C46 C47 -34.5(4) . . . .
C35 N4 C46 C47 146.4(3) . . . .
C32 N4 C46 C51 147.4(3) . . . .
C35 N4 C46 C51 -31.7(4) . . . .
C51 C46 C47 C48 -2.8(5) . . . .
N4 C46 C47 C48 179.0(3) . . . .
C46 C47 C48 C49 1.7(5) . . . .
C47 C48 C49 C50 0.8(5) . . . .
C47 C48 C49 C52 -179.7(3) . . . .
C48 C49 C50 C51 -2.1(5) . . . .
C52 C49 C50 C51 178.4(3) . . . .
C49 C50 C51 C46 0.9(5) . . . .
C47 C46 C51 C50 1.5(5) . . . .
N4 C46 C51 C50 179.7(3) . . . .
C50 C49 C52 C56 17.5(6) . . . .
C48 C49 C52 C56 -162.1(4) . . . .
C50 C49 C52 C53 -162.0(4) . . . .
C48 C49 C52 C53 18.5(6) . . . .
C56 C52 C53 C54 -1.3(7) . . . .
C49 C52 C53 C54 178.2(4) . . . .
C55 N6 C54 C53 -3.1(9) . . . .
C52 C53 C54 N6 1.6(8) . . . .
C54 N6 C55 C56 4.4(10) . . . .
C53 C52 C56 C55 2.5(7) . . . .
C49 C52 C56 C55 -177.0(4) . . . .
N6 C55 C56 C52 -4.2(9) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102114794
