#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/22/8102220.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_8102220
loop_
_publ_author_name
'Sadaf Qayyum'
'Germund Glatz'
'Torsten Irrgang'
'Rhett Kempe'
_publ_section_title
;
 Crystal structure of
 (4,6-dimethyl-pyridin-2-yl)-(6-(2,4,6-triisopropyl-phenyl)-pyridin-2-yl)-amine,
 (C20H26N)(C7H8N)NH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              48
_journal_volume                  223
_journal_year                    2008
_chemical_formula_structural     (C20H26N)(C7H8N)NH
_chemical_formula_sum            'C27 H35 N3'
_chemical_formula_weight         401.58
_chemical_name_systematic
;
(4,6-dimethyl-pyridin-2-yl)-(6-(2,4,6-triisopropyl-phenyl)-pyridin-2-yl)-amine
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.214(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.0700(17)
_cell_length_b                   9.1450(4)
_cell_length_c                   15.9060(8)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    133(2)
_cell_volume                     4824.6(4)
_computing_data_collection       X-AREA-STOE
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54827
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                6344
_reflns_number_total             9043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2153.cff
_cod_data_source_block           k515m
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102220
#BEGIN Tags that were not found in dictionaries:
_cell_measurement_2theta_min     2.63
_cell_measurement_2theta_max     52.11
#END Tags that were not found in dictionaries
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16733(4) -0.97695(16) 0.62126(9) 0.0295(3) Uani 1 4 e d . . .
C2 C 0.15165(4) -1.11662(17) 0.62857(10) 0.0353(4) Uani 1 4 e d . . .
H2 H 0.1644 -1.1811 0.6734 0.042 Uiso 1 4 e calc R . .
C3 C 0.11769(5) -1.15797(18) 0.56984(11) 0.0406(4) Uani 1 4 e d . . .
H3 H 0.1063 -1.2519 0.5737 0.049 Uiso 1 4 e calc R . .
C4 C 0.09979(4) -1.06250(17) 0.50443(10) 0.0381(4) Uani 1 4 e d . . .
H4 H 0.0762 -1.0902 0.4629 0.046 Uiso 1 4 e calc R . .
C5 C 0.11690(4) -0.92687(16) 0.50103(9) 0.0312(3) Uani 1 4 e d . . .
C6 C 0.09879(4) -0.81831(16) 0.43284(9) 0.0314(3) Uani 1 4 e d . . .
C7 C 0.06757(4) -0.72687(18) 0.44431(9) 0.0363(4) Uani 1 4 e d . . .
C8 C 0.05012(4) -0.63097(18) 0.37876(10) 0.0388(4) Uani 1 4 e d . . .
H8 H 0.0288 -0.5694 0.3868 0.047 Uiso 1 4 e calc R . .
C9 C 0.06272(4) -0.62202(17) 0.30196(9) 0.0362(4) Uani 1 4 e d . . .
C10 C 0.09426(4) -0.71200(17) 0.29295(10) 0.0365(4) Uani 1 4 e d . . .
H10 H 0.1037 -0.7063 0.2413 0.044 Uiso 1 4 e calc R . .
C11 C 0.11259(4) -0.80996(17) 0.35630(9) 0.0338(3) Uani 1 4 e d . . .
C12 C 0.14849(4) -0.90104(18) 0.34548(10) 0.0390(4) Uani 1 4 e d . . .
H12 H 0.1526 -0.9798 0.3903 0.047 Uiso 1 4 e calc R . .
C13 C 0.18639(5) -0.8068(2) 0.36348(12) 0.0483(4) Uani 1 4 e d . . .
H13A H 0.2095 -0.8660 0.3568 0.072 Uiso 1 4 e calc R . .
H13B H 0.1913 -0.7687 0.4226 0.072 Uiso 1 4 e calc R . .
H13C H 0.1827 -0.7250 0.3226 0.072 Uiso 1 4 e calc R . .
C14 C 0.14211(5) -0.9753(2) 0.25793(12) 0.0529(5) Uani 1 4 e d . . .
H14A H 0.1661 -1.0327 0.2552 0.079 Uiso 1 4 e calc R . .
H14B H 0.1375 -0.9010 0.2123 0.079 Uiso 1 4 e calc R . .
H14C H 0.1186 -1.0402 0.2498 0.079 Uiso 1 4 e calc R . .
C15 C 0.04335(5) -0.51527(18) 0.23122(10) 0.0404(4) Uani 1 4 e d . . .
H15 H 0.0497 -0.5496 0.1761 0.048 Uiso 1 4 e calc R . .
C16 C 0.06119(6) -0.3630(2) 0.24999(14) 0.0644(6) Uani 1 4 e d . . .
H16A H 0.0906 -0.3681 0.2583 0.097 Uiso 1 4 e calc R . .
H16B H 0.0544 -0.3247 0.3024 0.097 Uiso 1 4 e calc R . .
H16C H 0.0501 -0.2982 0.2013 0.097 Uiso 1 4 e calc R . .
C17 C -0.00201(5) -0.5078(2) 0.21703(12) 0.0605(5) Uani 1 4 e d . . .
H17A H -0.0127 -0.4384 0.1705 0.091 Uiso 1 4 e calc R . .
H17B H -0.0092 -0.4754 0.2703 0.091 Uiso 1 4 e calc R . .
H17C H -0.0135 -0.6048 0.2011 0.091 Uiso 1 4 e calc R . .
C18 C 0.05273(5) -0.7278(2) 0.52756(10) 0.0455(4) Uani 1 4 e d . . .
H18 H 0.0696 -0.7993 0.5678 0.055 Uiso 1 4 e calc R . .
C19 C 0.00936(6) -0.7776(2) 0.51212(13) 0.0612(5) Uani 1 4 e d . . .
H19A H 0.0008 -0.7775 0.5669 0.092 Uiso 1 4 e calc R . .
H19B H 0.0069 -0.8766 0.4880 0.092 Uiso 1 4 e calc R . .
H19C H -0.0078 -0.7108 0.4714 0.092 Uiso 1 4 e calc R . .
C20 C 0.05837(6) -0.5790(2) 0.57042(12) 0.0632(5) Uani 1 4 e d . . .
H20A H 0.0487 -0.5819 0.6239 0.095 Uiso 1 4 e calc R . .
H20B H 0.0430 -0.5058 0.5313 0.095 Uiso 1 4 e calc R . .
H20C H 0.0870 -0.5530 0.5838 0.095 Uiso 1 4 e calc R . .
C21 C 0.22455(4) -0.80897(16) 0.68893(9) 0.0298(3) Uani 1 4 e d . . .
C22 C 0.21394(4) -0.68164(17) 0.64173(10) 0.0349(3) Uani 1 4 e d . . .
H22 H 0.1902 -0.6780 0.5967 0.042 Uiso 1 4 e calc R . .
C23 C 0.28212(4) -0.70115(17) 0.76995(9) 0.0327(3) Uani 1 4 e d . . .
C24 C 0.27273(4) -0.57078(17) 0.72743(10) 0.0369(4) Uani 1 4 e d . . .
H24 H 0.2897 -0.4881 0.7432 0.044 Uiso 1 4 e calc R . .
C25 C 0.23848(5) -0.56031(17) 0.66153(10) 0.0395(4) Uani 1 4 e d . . .
C26 C 0.22841(6) -0.4199(2) 0.61238(14) 0.0627(5) Uani 1 4 e d . . .
H26A H 0.2374 -0.3370 0.6511 0.094 Uiso 1 4 e calc R . .
H26B H 0.1992 -0.4139 0.5895 0.094 Uiso 1 4 e calc R . .
H26C H 0.2421 -0.4172 0.5645 0.094 Uiso 1 4 e calc R . .
C27 C 0.31991(5) -0.71808(19) 0.83937(10) 0.0437(4) Uani 1 4 e d . . .
H27A H 0.3198 -0.8135 0.8673 0.066 Uiso 1 4 e calc R . .
H27B H 0.3212 -0.6403 0.8823 0.066 Uiso 1 4 e calc R . .
H27C H 0.3434 -0.7115 0.8138 0.066 Uiso 1 4 e calc R . .
C28 C 0.33201(5) -0.6352(2) 0.56795(11) 0.0514(5) Uani 1 4 e d . . .
H28A H 0.3149 -0.6092 0.5117 0.077 Uiso 1 4 e calc R . .
H28B H 0.3151 -0.6519 0.6094 0.077 Uiso 1 4 e calc R . .
H28C H 0.3471 -0.7244 0.5623 0.077 Uiso 1 4 e calc R . .
C29 C 0.36143(5) -0.51076(19) 0.59998(10) 0.0430(4) Uani 1 4 e d . . .
H29 H 0.3453 -0.4220 0.6067 0.052 Uiso 1 4 e calc R . .
C30 C 0.38876(4) -0.54502(16) 0.68758(9) 0.0331(3) Uani 1 4 e d . . .
C31 C 0.41119(4) -0.67340(17) 0.69833(10) 0.0353(4) Uani 1 4 e d . . .
H31 H 0.4096 -0.7357 0.6499 0.042 Uiso 1 4 e calc R . .
C32 C 0.43572(4) -0.71421(17) 0.77635(10) 0.0355(4) Uani 1 4 e d . . .
C33 C 0.43700(4) -0.62272(18) 0.84645(10) 0.0388(4) Uani 1 4 e d . . .
H33 H 0.4531 -0.6502 0.9011 0.047 Uiso 1 4 e calc R . .
C34 C 0.41565(4) -0.49257(18) 0.83956(10) 0.0357(4) Uani 1 4 e d . . .
C35 C 0.39178(4) -0.45192(16) 0.75883(9) 0.0298(3) Uani 1 4 e d . . .
C36 C 0.37258(4) -0.30419(16) 0.74691(9) 0.0300(3) Uani 1 4 e d . . .
C37 C 0.38906(4) -0.19860(17) 0.70352(10) 0.0364(4) Uani 1 4 e d . . .
H37 H 0.4124 -0.2191 0.6824 0.044 Uiso 1 4 e calc R . .
C38 C 0.37107(5) -0.06234(17) 0.69126(10) 0.0387(4) Uani 1 4 e d . . .
H38 H 0.3817 0.0118 0.6610 0.046 Uiso 1 4 e calc R . .
C39 C 0.33787(4) -0.03553(17) 0.72307(9) 0.0347(3) Uani 1 4 e d . . .
H39 H 0.3249 0.0571 0.7150 0.042 Uiso 1 4 e calc R . .
C40 C 0.32319(4) -0.14679(16) 0.76774(9) 0.0299(3) Uani 1 4 e d . . .
C41 C 0.26812(4) -0.19703(16) 0.84653(9) 0.0319(3) Uani 1 4 e d . . .
C42 C 0.28415(4) -0.31148(17) 0.90075(9) 0.0343(3) Uani 1 4 e d . . .
H42 H 0.3109 -0.3444 0.9039 0.041 Uiso 1 4 e calc R . .
C43 C 0.26053(4) -0.37682(17) 0.95012(9) 0.0345(3) Uani 1 4 e d . . .
C44 C 0.22190(4) -0.32355(17) 0.94361(10) 0.0363(4) Uani 1 4 e d . . .
H44 H 0.2051 -0.3657 0.9773 0.044 Uiso 1 4 e calc R . .
C45 C 0.20782(4) -0.20938(18) 0.88827(10) 0.0369(4) Uani 1 4 e d . . .
C46 C 0.16659(5) -0.1460(2) 0.88057(12) 0.0557(5) Uani 1 4 e d . . .
H46A H 0.1687 -0.0549 0.9138 0.084 Uiso 1 4 e calc R . .
H46B H 0.1498 -0.2159 0.9032 0.084 Uiso 1 4 e calc R . .
H46C H 0.1543 -0.1258 0.8197 0.084 Uiso 1 4 e calc R . .
C47 C 0.27625(5) -0.5011(2) 1.01021(11) 0.0493(4) Uani 1 4 e d . . .
H47A H 0.2674 -0.5941 0.9815 0.074 Uiso 1 4 e calc R . .
H47B H 0.2658 -0.4925 1.0625 0.074 Uiso 1 4 e calc R . .
H47C H 0.3058 -0.4977 1.0259 0.074 Uiso 1 4 e calc R . .
C48 C 0.41983(5) -0.3949(2) 0.91833(10) 0.0460(4) Uani 1 4 e d . . .
H48 H 0.4000 -0.3131 0.9028 0.055 Uiso 1 4 e calc R . .
C49 C 0.46160(6) -0.3283(2) 0.94345(13) 0.0639(6) Uani 1 4 e d . . .
H49A H 0.4635 -0.2654 0.9941 0.096 Uiso 1 4 e calc R . .
H49B H 0.4666 -0.2700 0.8953 0.096 Uiso 1 4 e calc R . .
H49C H 0.4817 -0.4064 0.9573 0.096 Uiso 1 4 e calc R . .
C50 C 0.41047(7) -0.4746(3) 0.99443(13) 0.0798(8) Uani 1 4 e d . . .
H50A H 0.4134 -0.4074 1.0435 0.120 Uiso 1 4 e calc R . .
H50B H 0.4292 -0.5568 1.0103 0.120 Uiso 1 4 e calc R . .
H50C H 0.3827 -0.5115 0.9790 0.120 Uiso 1 4 e calc R . .
C51 C 0.38562(7) -0.4762(2) 0.53253(12) 0.0653(6) Uani 1 4 e d . . .
H51A H 0.3671 -0.4545 0.4771 0.098 Uiso 1 4 e calc R . .
H51B H 0.4023 -0.5607 0.5258 0.098 Uiso 1 4 e calc R . .
H51C H 0.4030 -0.3913 0.5514 0.098 Uiso 1 4 e calc R . .
C52 C 0.50553(5) -0.8088(2) 0.78824(14) 0.0592(5) Uani 1 4 e d . . .
H52A H 0.5220 -0.8976 0.7938 0.089 Uiso 1 4 e calc R . .
H52B H 0.5155 -0.7452 0.8381 0.089 Uiso 1 4 e calc R . .
H52C H 0.5071 -0.7571 0.7352 0.089 Uiso 1 4 e calc R . .
C53 C 0.45905(6) -0.9434(2) 0.86172(13) 0.0613(5) Uani 1 4 e d . . .
H53A H 0.4764 -1.0295 0.8639 0.092 Uiso 1 4 e calc R . .
H53B H 0.4311 -0.9749 0.8563 0.092 Uiso 1 4 e calc R . .
H53C H 0.4679 -0.8863 0.9148 0.092 Uiso 1 4 e calc R . .
C54 C 0.46181(5) -0.85008(18) 0.78464(11) 0.0439(4) Uani 1 4 e d . . .
H54 H 0.4520 -0.9104 0.7315 0.053 Uiso 1 4 e calc R . .
N1 N 0.15032(3) -0.88322(13) 0.55915(7) 0.0306(3) Uani 1 4 e d . . .
N2 N 0.20187(4) -0.93706(14) 0.68051(8) 0.0337(3) Uani 1 4 e d . . .
N3 N 0.25854(3) -0.81984(13) 0.75106(7) 0.0311(3) Uani 1 4 e d . . .
N4 N 0.33994(3) -0.27941(13) 0.77986(7) 0.0301(3) Uani 1 4 e d . . .
N5 N 0.28911(4) -0.11588(15) 0.79743(8) 0.0365(3) Uani 1 4 e d . . .
N6 N 0.23035(3) -0.14721(14) 0.83907(8) 0.0353(3) Uani 1 4 e d . . .
H2N H 0.2098(5) -1.0007(19) 0.7225(11) 0.040(5) Uiso 1 4 e d . . .
H5N H 0.2783(5) -0.0259(19) 0.7835(10) 0.038(4) Uiso 1 4 e d . . .
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
_geom_angle_publ_flag
N1 C1 N2 119.61(13) . . ?
N1 C1 C2 122.54(13) . . ?
N2 C1 C2 117.85(13) . . ?
C3 C2 C1 118.44(14) . . ?
C2 C3 C4 119.85(15) . . ?
C5 C4 C3 118.59(14) . . ?
N1 C5 C4 122.48(13) . . ?
N1 C5 C6 116.30(13) . . ?
C4 C5 C6 121.22(13) . . ?
C7 C6 C11 119.77(13) . . ?
C7 C6 C5 120.17(13) . . ?
C11 C6 C5 120.05(12) . . ?
C8 C7 C6 119.21(14) . . ?
C8 C7 C18 119.14(13) . . ?
C6 C7 C18 121.64(13) . . ?
C9 C8 C7 122.25(14) . . ?
C8 C9 C10 117.33(14) . . ?
C8 C9 C15 121.35(13) . . ?
C10 C9 C15 121.31(13) . . ?
C11 C10 C9 122.66(14) . . ?
C10 C11 C6 118.77(13) . . ?
C10 C11 C12 120.79(13) . . ?
C6 C11 C12 120.36(13) . . ?
C14 C12 C11 113.45(13) . . ?
C14 C12 C13 111.25(13) . . ?
C11 C12 C13 109.73(14) . . ?
C17 C15 C16 109.70(15) . . ?
C17 C15 C9 113.27(14) . . ?
C16 C15 C9 110.85(13) . . ?
C19 C18 C20 111.25(15) . . ?
C19 C18 C7 111.53(14) . . ?
C20 C18 C7 110.72(15) . . ?
N3 C21 C22 122.30(13) . . ?
N3 C21 N2 111.99(12) . . ?
C22 C21 N2 125.69(13) . . ?
C25 C22 C21 118.76(14) . . ?
N3 C23 C24 122.13(13) . . ?
N3 C23 C27 116.75(13) . . ?
C24 C23 C27 121.11(14) . . ?
C23 C24 C25 119.70(14) . . ?
C22 C25 C24 118.64(14) . . ?
C22 C25 C26 120.90(15) . . ?
C24 C25 C26 120.47(15) . . ?
C30 C29 C28 111.74(14) . . ?
C30 C29 C51 111.75(14) . . ?
C28 C29 C51 109.79(14) . . ?
C31 C30 C35 118.47(14) . . ?
C31 C30 C29 119.40(13) . . ?
C35 C30 C29 122.13(13) . . ?
C32 C31 C30 122.83(14) . . ?
C31 C32 C33 117.46(14) . . ?
C31 C32 C54 121.51(14) . . ?
C33 C32 C54 120.97(14) . . ?
C34 C33 C32 122.35(14) . . ?
C33 C34 C35 118.91(14) . . ?
C33 C34 C48 119.43(14) . . ?
C35 C34 C48 121.62(14) . . ?
C30 C35 C34 119.90(13) . . ?
C30 C35 C36 119.82(13) . . ?
C34 C35 C36 120.05(13) . . ?
N4 C36 C37 122.80(14) . . ?
N4 C36 C35 118.50(12) . . ?
C37 C36 C35 118.70(13) . . ?
C36 C37 C38 118.91(14) . . ?
C39 C38 C37 119.25(14) . . ?
C38 C39 C40 118.80(14) . . ?
N4 C40 N5 120.14(13) . . ?
N4 C40 C39 122.95(13) . . ?
N5 C40 C39 116.88(13) . . ?
N6 C41 C42 122.95(13) . . ?
N6 C41 N5 112.02(13) . . ?
C42 C41 N5 124.96(13) . . ?
C43 C42 C41 118.82(14) . . ?
C42 C43 C44 118.18(14) . . ?
C42 C43 C47 121.29(14) . . ?
C44 C43 C47 120.53(14) . . ?
C45 C44 C43 120.00(14) . . ?
N6 C45 C44 122.09(14) . . ?
N6 C45 C46 116.05(14) . . ?
C44 C45 C46 121.85(14) . . ?
C50 C48 C49 109.93(15) . . ?
C50 C48 C34 112.37(16) . . ?
C49 C48 C34 111.06(14) . . ?
C53 C54 C32 112.89(14) . . ?
C53 C54 C52 110.48(15) . . ?
C32 C54 C52 110.40(14) . . ?
C1 N1 C5 118.10(13) . . ?
C1 N2 C21 131.04(13) . . ?
C23 N3 C21 118.41(12) . . ?
C40 N4 C36 117.27(12) . . ?
C40 N5 C41 131.72(13) . . ?
C45 N6 C41 117.94(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3360(18) . ?
C1 N2 1.3781(18) . ?
C1 C2 1.400(2) . ?
C2 C3 1.364(2) . ?
C3 C4 1.388(2) . ?
C4 C5 1.377(2) . ?
C5 N1 1.3526(18) . ?
C5 C6 1.496(2) . ?
C6 C7 1.397(2) . ?
C6 C11 1.404(2) . ?
C7 C8 1.388(2) . ?
C7 C18 1.521(2) . ?
C8 C9 1.387(2) . ?
C9 C10 1.387(2) . ?
C9 C15 1.521(2) . ?
C10 C11 1.386(2) . ?
C11 C12 1.522(2) . ?
C12 C14 1.520(2) . ?
C12 C13 1.524(2) . ?
C15 C17 1.512(2) . ?
C15 C16 1.521(3) . ?
C18 C19 1.512(2) . ?
C18 C20 1.514(3) . ?
C21 N3 1.3432(18) . ?
C21 C22 1.388(2) . ?
C21 N2 1.3928(18) . ?
C22 C25 1.382(2) . ?
C23 N3 1.3430(18) . ?
C23 C24 1.372(2) . ?
C23 C27 1.500(2) . ?
C24 C25 1.382(2) . ?
C25 C26 1.501(2) . ?
C28 C29 1.525(2) . ?
C29 C30 1.521(2) . ?
C29 C51 1.528(2) . ?
C30 C31 1.390(2) . ?
C30 C35 1.402(2) . ?
C31 C32 1.380(2) . ?
C32 C33 1.387(2) . ?
C32 C54 1.516(2) . ?
C33 C34 1.386(2) . ?
C34 C35 1.404(2) . ?
C34 C48 1.519(2) . ?
C35 C36 1.494(2) . ?
C36 N4 1.3526(18) . ?
C36 C37 1.379(2) . ?
C37 C38 1.383(2) . ?
C38 C39 1.363(2) . ?
C39 C40 1.397(2) . ?
C40 N4 1.3354(18) . ?
C40 N5 1.3789(18) . ?
C41 N6 1.3444(18) . ?
C41 C42 1.386(2) . ?
C41 N5 1.3884(19) . ?
C42 C43 1.382(2) . ?
C43 C44 1.385(2) . ?
C43 C47 1.502(2) . ?
C44 C45 1.379(2) . ?
C45 N6 1.3416(19) . ?
C45 C46 1.498(2) . ?
C48 C50 1.508(3) . ?
C48 C49 1.515(3) . ?
C52 C54 1.525(2) . ?
C53 C54 1.514(3) . ?
