#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/53/1515337.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_1515337
loop_
_publ_author_name
'Michinobu, Tsuyoshi'
'Seo, Chayeon'
'Noguchi, Keiichi'
'Mori, Takehiko'
_publ_section_title
;
 Effects of click postfunctionalization on thermal stability and field
 effect transistor performances of aromatic polyamines
;
_journal_issue                   6
_journal_name_full               'Polymer Chemistry'
_journal_page_first              1427
_journal_paper_doi               10.1039/c2py20079a
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C22 H16 N6, 0.25(C2 H4 Cl2)'
_chemical_formula_sum            'C22.5 H17 Cl0.5 N6'
_chemical_formula_weight         389.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.8040(10)
_cell_angle_beta                 105.6390(10)
_cell_angle_gamma                98.9430(10)
_cell_formula_units_Z            4
_cell_length_a                   11.8246(2)
_cell_length_b                   13.8037(3)
_cell_length_c                   14.9944(3)
_cell_measurement_reflns_used    24483
_cell_measurement_temperature    193
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.5
_cell_volume                     2035.95(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'roating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28971
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0455
_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)+(0.0741P)²+0.4383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                6191
_reflns_number_total             7247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2py20079a.txt
_cod_data_source_block           I
_cod_database_code               1515337
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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
Cl1 Cl 0.30194(5) 0.43340(5) 0.43226(4) 0.06772(18) Uani 1 1 d .
N1 N 0.34456(19) 0.48921(17) -0.10240(16) 0.0711(5) Uani 1 1 d .
N2 N 0.42384(17) 0.19614(16) -0.10008(12) 0.0619(5) Uani 1 1 d .
N3 N 0.14896(15) 0.00621(12) 0.04859(13) 0.0531(4) Uani 1 1 d .
N4 N 0.00145(14) 0.18741(13) -0.11088(12) 0.0500(4) Uani 1 1 d .
N5 N 0.0534(2) 0.67650(18) 0.24150(16) 0.0837(7) Uani 1 1 d .
H5A H 0.0356 0.6801 0.2959 0.100 Uiso 1 1 calc R
H5B H 0.0329 0.7203 0.2152 0.100 Uiso 1 1 calc R
N6 N 0.73837(14) 0.32502(12) 0.37821(13) 0.0495(4) Uani 1 1 d .
N7 N 0.05122(15) 0.31302(13) 0.58012(12) 0.0503(4) Uani 1 1 d .
N8 N 0.43862(16) 0.37096(14) 0.66857(15) 0.0676(5) Uani 1 1 d .
N9 N 0.19048(14) -0.06151(13) 0.51383(12) 0.0482(4) Uani 1 1 d .
N10 N -0.16818(15) -0.18554(13) 0.27885(13) 0.0520(4) Uani 1 1 d .
N11 N 0.55587(15) -0.04613(15) 0.30427(13) 0.0579(4) Uani 1 1 d .
H11A H 0.5362 -0.0951 0.2373 0.069 Uiso 1 1 calc R
H11B H 0.6308 -0.0264 0.3504 0.069 Uiso 1 1 calc R
N12 N -0.22466(16) 0.20232(14) 0.10916(13) 0.0548(4) Uani 1 1 d .
C1 C 0.28479(15) 0.36474(12) 0.05173(12) 0.0336(3) Uani 1 1 d .
C2 C 0.28827(15) 0.27465(12) 0.08405(12) 0.0324(3) Uani 1 1 d .
C3 C 0.33092(15) 0.35525(13) -0.02516(12) 0.0358(3) Uani 1 1 d .
C4 C 0.33760(17) 0.43029(16) -0.06755(14) 0.0457(4) Uani 1 1 d .
C5 C 0.38167(17) 0.26632(15) -0.06753(13) 0.0426(4) Uani 1 1 d .
C6 C 0.18173(15) 0.18530(13) 0.03012(12) 0.0349(3) Uani 1 1 d .
C7 C 0.16397(15) 0.08621(13) 0.04132(13) 0.0392(4) Uani 1 1 d .
C8 C 0.08001(16) 0.18490(13) -0.04825(13) 0.0387(4) Uani 1 1 d .
C9 C 0.22967(17) 0.44804(14) 0.10144(13) 0.0407(4) Uani 1 1 d .
C10 C 0.20314(17) 0.45771(14) 0.18948(13) 0.0420(4) Uani 1 1 d .
H10 H 0.2252 0.4103 0.2178 0.050 Uiso 1 1 calc R
C11 C 0.14664(19) 0.53274(15) 0.23675(14) 0.0492(4) Uani 1 1 d .
H11 H 0.1308 0.5362 0.2967 0.059 Uiso 1 1 calc R
C12 C 0.1122(2) 0.60378(18) 0.19845(17) 0.0601(6) Uani 1 1 d .
C13 C 0.1366(3) 0.5939(3) 0.1096(2) 0.1108(13) Uani 1 1 d .
H13 H 0.1138 0.6409 0.0810 0.133 Uiso 1 1 calc R
C14 C 0.1923(3) 0.5186(2) 0.0627(2) 0.0961(11) Uani 1 1 d .
H14 H 0.2061 0.5139 0.0017 0.115 Uiso 1 1 calc R
C15 C 0.40043(15) 0.28936(12) 0.16366(12) 0.0336(3) Uani 1 1 d .
C16 C 0.51093(15) 0.36990(13) 0.19130(12) 0.0358(3) Uani 1 1 d .
H16 H 0.5085 0.4177 0.1605 0.043 Uiso 1 1 calc R
C17 C 0.62105(16) 0.38209(13) 0.26032(13) 0.0388(4) Uani 1 1 d .
H17 H 0.6934 0.4362 0.2748 0.047 Uiso 1 1 calc R
C18 C 0.62931(16) 0.31561(13) 0.31071(13) 0.0406(4) Uani 1 1 d .
C19 C 0.51796(17) 0.23905(15) 0.28844(15) 0.0467(4) Uani 1 1 d .
H19 H 0.5193 0.1957 0.3237 0.056 Uiso 1 1 calc R
C20 C 0.40839(16) 0.22590(14) 0.21728(14) 0.0433(4) Uani 1 1 d .
H20 H 0.3357 0.1727 0.2035 0.052 Uiso 1 1 calc R
C21 C 0.85192(17) 0.40627(17) 0.40444(17) 0.0559(5) Uani 1 1 d .
H21A H 0.9217 0.3943 0.4469 0.067 Uiso 1 1 calc R
H21B H 0.8485 0.4821 0.4450 0.067 Uiso 1 1 calc R
H21C H 0.8626 0.3975 0.3391 0.067 Uiso 1 1 calc R
C22 C 0.74329(19) 0.26131(18) 0.43515(17) 0.0595(5) Uani 1 1 d .
H22A H 0.8296 0.2737 0.4752 0.071 Uiso 1 1 calc R
H22B H 0.7034 0.1813 0.3845 0.071 Uiso 1 1 calc R
H22C H 0.7002 0.2861 0.4841 0.071 Uiso 1 1 calc R
C23 C 0.20341(14) 0.14032(12) 0.43960(12) 0.0332(3) Uani 1 1 d .
C24 C 0.07093(14) 0.06944(13) 0.37247(12) 0.0332(3) Uani 1 1 d .
C25 C 0.22405(15) 0.23788(13) 0.52938(12) 0.0359(3) Uani 1 1 d .
C26 C 0.12519(16) 0.27616(13) 0.55528(13) 0.0385(4) Uani 1 1 d .
C27 C 0.34369(17) 0.31156(14) 0.60577(14) 0.0448(4) Uani 1 1 d .
C28 C 0.03730(14) -0.02485(13) 0.38205(12) 0.0339(3) Uani 1 1 d .
C29 C 0.12396(15) -0.04483(13) 0.45519(12) 0.0363(3) Uani 1 1 d .
C30 C -0.07840(16) -0.11207(14) 0.32300(13) 0.0381(4) Uani 1 1 d .
C31 C 0.29719(14) 0.09568(12) 0.40718(12) 0.0330(3) Uani 1 1 d .
C32 C 0.41839(15) 0.12417(13) 0.47697(12) 0.0361(3) Uani 1 1 d .
H32 H 0.4424 0.1775 0.5495 0.043 Uiso 1 1 calc R
C33 C 0.50271(15) 0.07711(13) 0.44318(12) 0.0372(4) Uani 1 1 d .
H33 H 0.5837 0.0977 0.4925 0.045 Uiso 1 1 calc R
C34 C 0.47096(16) -0.00133(14) 0.33632(13) 0.0399(4) Uani 1 1 d .
C35 C 0.35028(16) -0.03042(15) 0.26552(13) 0.0432(4) Uani 1 1 d .
H35 H 0.3269 -0.0827 0.1928 0.052 Uiso 1 1 calc R
C36 C 0.26602(15) 0.01582(13) 0.30034(13) 0.0389(4) Uani 1 1 d .
H36 H 0.1844 -0.0064 0.2513 0.047 Uiso 1 1 calc R
C37 C -0.00637(15) 0.10283(13) 0.30596(12) 0.0351(3) Uani 1 1 d .
C38 C -0.13619(16) 0.05665(15) 0.25894(14) 0.0437(4) Uani 1 1 d .
H38 H -0.1755 0.0017 0.2724 0.052 Uiso 1 1 calc R
C39 C -0.20673(17) 0.08896(16) 0.19453(15) 0.0484(4) Uani 1 1 d .
H39 H -0.2938 0.0557 0.1641 0.058 Uiso 1 1 calc R
C40 C -0.15284(17) 0.17069(15) 0.17240(13) 0.0448(4) Uani 1 1 d .
C41 C -0.02330(17) 0.21765(15) 0.21944(14) 0.0449(4) Uani 1 1 d .
H41 H 0.0161 0.2730 0.2064 0.054 Uiso 1 1 calc R
C42 C 0.04638(16) 0.18440(14) 0.28375(13) 0.0399(4) Uani 1 1 d .
H42 H 0.1334 0.2177 0.3144 0.048 Uiso 1 1 calc R
C43 C -0.3550(2) 0.1410(2) 0.04934(17) 0.0682(6) Uani 1 1 d .
H43A H -0.3918 0.1759 0.0088 0.082 Uiso 1 1 calc R
H43B H -0.3964 0.1425 0.0982 0.082 Uiso 1 1 calc R
H43C H -0.3646 0.0631 0.0006 0.082 Uiso 1 1 calc R
C44 C -0.1699(2) 0.2837(2) 0.0829(2) 0.0759(7) Uani 1 1 d .
H44A H -0.2352 0.3038 0.0448 0.091 Uiso 1 1 calc R
H44B H -0.1245 0.2510 0.0380 0.091 Uiso 1 1 calc R
H44C H -0.1131 0.3510 0.1481 0.091 Uiso 1 1 calc R
C45 C 0.4560(2) 0.5060(2) 0.45974(18) 0.0717(6) Uani 1 1 d .
H45A H 0.4735 0.4758 0.3940 0.086 Uiso 1 1 calc R
H45B H 0.4649 0.5865 0.4844 0.086 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C12 N5 H5A 120.0 .
C12 N5 H5B 120.0 .
H5A N5 H5B 120.0 .
C18 N6 C21 121.43(15) .
C18 N6 C22 120.88(15) .
C21 N6 C22 117.41(15) .
C34 N11 H11A 120.0 .
C34 N11 H11B 120.0 .
H11A N11 H11B 120.0 .
C40 N12 C43 120.88(17) .
C40 N12 C44 120.85(18) .
C43 N12 C44 117.19(16) .
C3 C1 C9 127.08(13) .
C3 C1 C2 115.71(13) .
C9 C1 C2 117.17(13) .
C6 C2 C15 127.58(13) .
C6 C2 C1 114.28(13) .
C15 C2 C1 118.12(13) .
C1 C3 C4 125.57(14) .
C1 C3 C5 120.23(14) .
C4 C3 C5 114.17(14) .
N1 C4 C3 178.5(2) .
N2 C5 C3 179.0(2) .
C2 C6 C8 119.42(13) .
C2 C6 C7 125.27(14) .
C8 C6 C7 115.24(14) .
N3 C7 C6 178.95(19) .
N4 C8 C6 177.67(18) .
C10 C9 C14 115.55(15) .
C10 C9 C1 120.72(14) .
C14 C9 C1 123.61(15) .
C11 C10 C9 122.69(15) .
C11 C10 H10 118.7 .
C9 C10 H10 118.7 .
C10 C11 C12 121.04(16) .
C10 C11 H11 119.5 .
C12 C11 H11 119.5 .
N5 C12 C11 122.46(18) .
N5 C12 C13 120.62(18) .
C11 C12 C13 116.88(17) .
C14 C13 C12 121.71(19) .
C14 C13 H13 119.1 .
C12 C13 H13 119.1 .
C13 C14 C9 122.11(18) .
C13 C14 H14 118.9 .
C9 C14 H14 118.9 .
C16 C15 C20 115.98(14) .
C16 C15 C2 120.17(13) .
C20 C15 C2 123.85(15) .
C17 C16 C15 122.69(14) .
C17 C16 H16 118.7 .
C15 C16 H16 118.7 .
C16 C17 C18 121.02(15) .
C16 C17 H17 119.5 .
C18 C17 H17 119.5 .
N6 C18 C17 121.95(16) .
N6 C18 C19 121.20(15) .
C17 C18 C19 116.85(15) .
C20 C19 C18 121.53(15) .
C20 C19 H19 119.2 .
C18 C19 H19 119.2 .
C19 C20 C15 121.77(16) .
C19 C20 H20 119.1 .
C15 C20 H20 119.1 .
N6 C21 H21A 109.5 .
N6 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
N6 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
N6 C22 H22A 109.5 .
N6 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
N6 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C25 C23 C31 126.05(15) .
C25 C23 C24 116.83(14) .
C31 C23 C24 116.99(13) .
C28 C24 C37 126.54(15) .
C28 C24 C23 113.75(13) .
C37 C24 C23 119.71(13) .
C23 C25 C27 124.46(15) .
C23 C25 C26 122.34(15) .
C27 C25 C26 113.20(14) .
N7 C26 C25 175.88(19) .
N8 C27 C25 178.6(2) .
C24 C28 C30 126.77(14) .
C24 C28 C29 120.08(14) .
C30 C28 C29 113.12(13) .
N9 C29 C28 178.38(18) .
N10 C30 C28 175.68(16) .
C32 C31 C36 116.96(14) .
C32 C31 C23 123.85(14) .
C36 C31 C23 119.16(14) .
C33 C32 C31 121.72(14) .
C33 C32 H32 119.1 .
C31 C32 H32 119.1 .
C32 C33 C34 120.78(15) .
C32 C33 H33 119.6 .
C34 C33 H33 119.6 .
N11 C34 C35 121.91(15) .
N11 C34 C33 119.91(15) .
C35 C34 C33 118.18(14) .
C36 C35 C34 120.63(15) .
C36 C35 H35 119.7 .
C34 C35 H35 119.7 .
C35 C36 C31 121.72(15) .
C35 C36 H36 119.1 .
C31 C36 H36 119.1 .
C42 C37 C38 116.48(14) .
C42 C37 C24 120.21(15) .
C38 C37 C24 123.30(14) .
C39 C38 C37 121.75(16) .
C39 C38 H38 119.1 .
C37 C38 H38 119.1 .
C38 C39 C40 121.36(17) .
C38 C39 H39 119.3 .
C40 C39 H39 119.3 .
N12 C40 C41 122.34(17) .
N12 C40 C39 120.37(17) .
C41 C40 C39 117.28(15) .
C42 C41 C40 120.78(16) .
C42 C41 H41 119.6 .
C40 C41 H41 119.6 .
C41 C42 C37 122.35(16) .
C41 C42 H42 118.8 .
C37 C42 H42 118.8 .
N12 C43 H43A 109.5 .
N12 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
N12 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
N12 C44 H44A 109.5 .
N12 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
N12 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C45 C45 Cl1 110.9(2) 2_666
C45 C45 H45A 109.5 2_666
Cl1 C45 H45A 109.5 .
C45 C45 H45B 109.5 2_666
Cl1 C45 H45B 109.5 .
H45A C45 H45B 108.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C45 1.781(2) .
N1 C4 1.140(2) .
N2 C5 1.145(2) .
N3 C7 1.146(2) .
N4 C8 1.146(2) .
N5 C12 1.350(2) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N6 C18 1.356(2) .
N6 C21 1.447(2) .
N6 C22 1.458(2) .
N7 C26 1.148(2) .
N8 C27 1.147(2) .
N9 C29 1.139(2) .
N10 C30 1.147(2) .
N11 C34 1.351(2) .
N11 H11A 0.8800 .
N11 H11B 0.8800 .
N12 C40 1.356(2) .
N12 C43 1.452(3) .
N12 C44 1.456(3) .
C1 C3 1.371(2) .
C1 C9 1.442(2) .
C1 C2 1.5145(19) .
C2 C6 1.376(2) .
C2 C15 1.444(2) .
C3 C4 1.427(2) .
C3 C5 1.432(2) .
C6 C8 1.435(2) .
C6 C7 1.437(2) .
C9 C10 1.395(2) .
C9 C14 1.397(2) .
C10 C11 1.370(2) .
C10 H10 0.9500 .
C11 C12 1.388(2) .
C11 H11 0.9500 .
C12 C13 1.394(3) .
C13 C14 1.364(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.409(2) .
C15 C20 1.414(2) .
C16 C17 1.362(2) .
C16 H16 0.9500 .
C17 C18 1.411(2) .
C17 H17 0.9500 .
C18 C19 1.413(2) .
C19 C20 1.367(2) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.373(2) .
C23 C31 1.448(2) .
C23 C24 1.507(2) .
C24 C28 1.378(2) .
C24 C37 1.438(2) .
C25 C27 1.432(2) .
C25 C26 1.436(2) .
C28 C30 1.430(2) .
C28 C29 1.437(2) .
C31 C32 1.405(2) .
C31 C36 1.411(2) .
C32 C33 1.368(2) .
C32 H32 0.9500 .
C33 C34 1.405(2) .
C33 H33 0.9500 .
C34 C35 1.404(2) .
C35 C36 1.368(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.406(2) .
C37 C38 1.412(2) .
C38 C39 1.367(2) .
C38 H38 0.9500 .
C39 C40 1.412(3) .
C39 H39 0.9500 .
C40 C41 1.410(3) .
C41 C42 1.371(2) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C45 1.454(5) 2_666
C45 H45A 0.9900 .
C45 H45B 0.9900 .
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
C3 C1 C2 C6 -93.39(18)
C9 C1 C2 C6 84.31(18)
C3 C1 C2 C15 85.06(18)
C9 C1 C2 C15 -97.24(18)
C9 C1 C3 C4 2.9(3)
C2 C1 C3 C4 -179.70(16)
C9 C1 C3 C5 -179.25(17)
C2 C1 C3 C5 -1.8(2)
C15 C2 C6 C8 -178.77(15)
C1 C2 C6 C8 -0.5(2)
C15 C2 C6 C7 -2.2(3)
C1 C2 C6 C7 176.12(15)
C3 C1 C9 C10 -170.48(17)
C2 C1 C9 C10 12.1(2)
C3 C1 C9 C14 13.7(3)
C2 C1 C9 C14 -163.7(2)
C14 C9 C10 C11 -1.3(3)
C1 C9 C10 C11 -177.50(18)
C9 C10 C11 C12 0.2(3)
C10 C11 C12 N5 178.2(2)
C10 C11 C12 C13 0.7(4)
N5 C12 C13 C14 -177.9(3)
C11 C12 C13 C14 -0.4(5)
C12 C13 C14 C9 -0.9(6)
C10 C9 C14 C13 1.7(5)
C1 C9 C14 C13 177.7(3)
C6 C2 C15 C16 163.42(15)
C1 C2 C15 C16 -14.8(2)
C6 C2 C15 C20 -15.9(3)
C1 C2 C15 C20 165.88(15)
C20 C15 C16 C17 4.0(2)
C2 C15 C16 C17 -175.33(15)
C15 C16 C17 C18 -1.9(3)
C21 N6 C18 C17 1.8(3)
C22 N6 C18 C17 175.50(18)
C21 N6 C18 C19 -177.59(18)
C22 N6 C18 C19 -3.8(3)
C16 C17 C18 N6 178.79(16)
C16 C17 C18 C19 -1.8(2)
N6 C18 C19 C20 -177.36(18)
C17 C18 C19 C20 3.3(3)
C18 C19 C20 C15 -1.0(3)
C16 C15 C20 C19 -2.6(3)
C2 C15 C20 C19 176.77(16)
C25 C23 C24 C28 -104.66(16)
C31 C23 C24 C28 71.42(17)
C25 C23 C24 C37 75.96(18)
C31 C23 C24 C37 -107.96(16)
C31 C23 C25 C27 0.1(2)
C24 C23 C25 C27 175.76(15)
C31 C23 C25 C26 179.79(14)
C24 C23 C25 C26 -4.5(2)
C37 C24 C28 C30 4.3(3)
C23 C24 C28 C30 -174.99(15)
C37 C24 C28 C29 -177.64(15)
C23 C24 C28 C29 3.0(2)
C25 C23 C31 C32 21.8(2)
C24 C23 C31 C32 -153.92(14)
C25 C23 C31 C36 -160.55(15)
C24 C23 C31 C36 23.8(2)
C36 C31 C32 C33 0.2(2)
C23 C31 C32 C33 177.93(14)
C31 C32 C33 C34 0.6(2)
C32 C33 C34 N11 179.40(16)
C32 C33 C34 C35 -0.3(2)
N11 C34 C35 C36 179.62(17)
C33 C34 C35 C36 -0.6(3)
C34 C35 C36 C31 1.4(3)
C32 C31 C36 C35 -1.2(2)
C23 C31 C36 C35 -179.04(15)
C28 C24 C37 C42 -164.25(16)
C23 C24 C37 C42 15.0(2)
C28 C24 C37 C38 15.0(3)
C23 C24 C37 C38 -165.67(15)
C42 C37 C38 C39 0.5(3)
C24 C37 C38 C39 -178.81(16)
C37 C38 C39 C40 -0.3(3)
C43 N12 C40 C41 170.61(18)
C44 N12 C40 C41 2.8(3)
C43 N12 C40 C39 -10.1(3)
C44 N12 C40 C39 -177.88(19)
C38 C39 C40 N12 -179.33(17)
C38 C39 C40 C41 0.0(3)
N12 C40 C41 C42 179.41(16)
C39 C40 C41 C42 0.1(3)
C40 C41 C42 C37 0.1(3)
C38 C37 C42 C41 -0.4(2)
C24 C37 C42 C41 178.92(16)
