#------------------------------------------------------------------------------
#$Date: 2019-11-24 16:52:06 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/54/1555429.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_1555429
loop_
_publ_author_name
'Liu, Yulong'
'Shan, Tong'
'Yao, Liang'
'Bai, Qing'
'Guo, Yachen'
'Li, Jinyu'
'Han, Xiao'
'Li, Weijun'
'Wang, Zhiming'
'Yang, Bing'
'Lu, Ping'
'Ma, Yuguang'
_publ_section_title
;
 Isomers of Pyrene-Imidazole Compounds: Synthesis and Configuration Effect
 on Optical Properties.
;
_journal_issue                   24
_journal_name_full               'Organic letters'
_journal_page_first              6138
_journal_page_last               6141
_journal_paper_doi               10.1021/acs.orglett.5b02879
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C82 H54 N4'
_chemical_formula_sum            'C82 H54 N4'
_chemical_formula_weight         1095.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.6000(10)
_cell_angle_beta                 95.1890(10)
_cell_angle_gamma                102.3540(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1789(4)
_cell_length_b                   11.9937(5)
_cell_length_c                   13.2135(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1471.38(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12741
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9907
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.1707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                5306
_reflns_number_total             7563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02879_si_002.cif
_cod_data_source_block           m2
_cod_database_code               1555429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 0.73791(18) 0.31631(16) 0.24925(14) 0.0599(4) Uani 1 1 d .
H1 H 0.7272 0.3264 0.3205 0.072 Uiso 1 1 calc R
C2 C 0.8594(2) 0.3734(2) 0.22841(19) 0.0816(6) Uani 1 1 d .
H2 H 0.9286 0.4239 0.2858 0.098 Uiso 1 1 calc R
C3 C 0.8795(2) 0.35666(19) 0.1239(2) 0.0753(6) Uani 1 1 d .
H3 H 0.9623 0.3942 0.1101 0.090 Uiso 1 1 calc R
C4 C 0.7764(2) 0.28418(18) 0.04014(17) 0.0656(5) Uani 1 1 d .
H4 H 0.7894 0.2720 -0.0310 0.079 Uiso 1 1 calc R
C5 C 0.65231(18) 0.22855(14) 0.06056(13) 0.0504(4) Uani 1 1 d .
H5 H 0.5824 0.1804 0.0029 0.060 Uiso 1 1 calc R
C6 C 0.63148(15) 0.24407(11) 0.16573(11) 0.0381(3) Uani 1 1 d .
C7 C 0.49842(14) 0.18364(11) 0.18807(10) 0.0365(3) Uani 1 1 d .
C8 C 0.38114(15) 0.21115(12) 0.16172(11) 0.0399(3) Uani 1 1 d .
C9 C 0.37784(16) 0.31610(13) 0.12453(12) 0.0451(3) Uani 1 1 d .
C10 C 0.4583(2) 0.43177(14) 0.18342(13) 0.0580(4) Uani 1 1 d .
H10 H 0.5179 0.4443 0.2460 0.070 Uiso 1 1 calc R
C11 C 0.4512(3) 0.52911(17) 0.15045(17) 0.0775(6) Uani 1 1 d .
H11 H 0.5062 0.6064 0.1908 0.093 Uiso 1 1 calc R
C12 C 0.3648(3) 0.5125(2) 0.0598(2) 0.0903(8) Uani 1 1 d .
H12 H 0.3610 0.5782 0.0376 0.108 Uiso 1 1 calc R
C13 C 0.2828(3) 0.3990(3) 0.0007(2) 0.1004(9) Uani 1 1 d .
H13 H 0.2228 0.3880 -0.0612 0.121 Uiso 1 1 calc R
C14 C 0.2889(2) 0.3006(2) 0.03280(18) 0.0772(6) Uani 1 1 d .
H14 H 0.2328 0.2238 -0.0076 0.093 Uiso 1 1 calc R
C15 C 0.24329(15) 0.14061(13) 0.16671(12) 0.0437(3) Uani 1 1 d .
C16 C 0.15727(19) 0.19832(17) 0.22748(16) 0.0630(5) Uani 1 1 d .
H16 H 0.1855 0.2817 0.2654 0.076 Uiso 1 1 calc R
C17 C 0.0302(2) 0.1332(2) 0.23226(19) 0.0769(6) Uani 1 1 d .
H17 H -0.0254 0.1725 0.2751 0.092 Uiso 1 1 calc R
C18 C -0.0146(2) 0.0113(2) 0.17457(19) 0.0756(6) Uani 1 1 d .
H18 H -0.1005 -0.0322 0.1780 0.091 Uiso 1 1 calc R
C19 C 0.06739(19) -0.04636(18) 0.11171(18) 0.0700(5) Uani 1 1 d .
H19 H 0.0365 -0.1290 0.0714 0.084 Uiso 1 1 calc R
C20 C 0.19571(17) 0.01744(15) 0.10777(14) 0.0548(4) Uani 1 1 d .
H20 H 0.2508 -0.0228 0.0650 0.066 Uiso 1 1 calc R
C21 C 0.50383(14) 0.09041(11) 0.23998(11) 0.0346(3) Uani 1 1 d .
C22 C 0.58353(15) 0.00799(12) 0.20798(12) 0.0416(3) Uani 1 1 d .
H22 H 0.6379 0.0139 0.1560 0.050 Uiso 1 1 calc R
C23 C 0.58303(14) -0.08259(12) 0.25243(12) 0.0403(3) Uani 1 1 d .
H23 H 0.6359 -0.1372 0.2293 0.048 Uiso 1 1 calc R
C24 C 0.50364(13) -0.09206(11) 0.33154(10) 0.0335(3) Uani 1 1 d .
C25 C 0.42974(14) -0.00627(11) 0.36757(10) 0.0358(3) Uani 1 1 d .
H25 H 0.3794 -0.0093 0.4224 0.043 Uiso 1 1 calc R
C26 C 0.43031(14) 0.08355(11) 0.32277(11) 0.0369(3) Uani 1 1 d .
H26 H 0.3807 0.1404 0.3484 0.044 Uiso 1 1 calc R
C27 C 0.50341(13) -0.19097(11) 0.37579(10) 0.0324(3) Uani 1 1 d .
C28 C 0.25214(14) -0.23976(12) 0.38154(12) 0.0401(3) Uani 1 1 d .
C29 C 0.17558(18) -0.2831(2) 0.27935(16) 0.0691(5) Uani 1 1 d .
H29 H 0.2073 -0.3282 0.2199 0.083 Uiso 1 1 calc R
C30 C 0.0491(2) -0.2575(3) 0.2674(3) 0.1073(10) Uani 1 1 d .
H30 H -0.0039 -0.2853 0.1988 0.129 Uiso 1 1 calc R
C31 C 0.0020(2) -0.1925(3) 0.3545(3) 0.1108(11) Uani 1 1 d .
H31 H -0.0825 -0.1760 0.3449 0.133 Uiso 1 1 calc R
C32 C 0.0783(2) -0.15102(19) 0.4561(3) 0.0871(8) Uani 1 1 d .
H32 H 0.0455 -0.1068 0.5154 0.105 Uiso 1 1 calc R
C33 C 0.20453(17) -0.17518(14) 0.47055(16) 0.0561(4) Uani 1 1 d .
H33 H 0.2565 -0.1481 0.5395 0.067 Uiso 1 1 calc R
C34 C 0.42583(12) -0.34492(10) 0.43198(10) 0.0296(3) Uani 1 1 d .
C35 C 0.56443(12) -0.32197(10) 0.43469(10) 0.0308(3) Uani 1 1 d .
C36 C 0.64414(12) -0.39070(10) 0.47251(10) 0.0295(3) Uani 1 1 d .
C37 C 0.78528(13) -0.36368(12) 0.48081(12) 0.0379(3) Uani 1 1 d .
H37 H 0.8303 -0.3008 0.4597 0.046 Uiso 1 1 calc R
C38 C 0.85874(13) -0.42952(12) 0.52011(12) 0.0404(3) Uani 1 1 d .
H38 H 0.9534 -0.4094 0.5269 0.049 Uiso 1 1 calc R
C39 C 0.79370(13) -0.52511(11) 0.54954(11) 0.0355(3) Uani 1 1 d .
H39 H 0.8450 -0.5688 0.5756 0.043 Uiso 1 1 calc R
C40 C 0.65160(12) -0.55696(10) 0.54057(10) 0.0290(2) Uani 1 1 d .
C41 C 0.57313(11) -0.48715(10) 0.50343(9) 0.0274(2) Uani 1 1 d .
N1 N 0.61243(11) -0.22693(9) 0.39887(9) 0.0342(2) Uani 1 1 d .
N2 N 0.38585(11) -0.25896(9) 0.39483(9) 0.0326(2) Uani 1 1 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_3
C2 C1 C6 120.98(17) .
C2 C1 H1 119.5 .
C6 C1 H1 119.5 .
C3 C2 C1 120.63(19) .
C3 C2 H2 119.7 .
C1 C2 H2 119.7 .
C4 C3 C2 119.30(18) .
C4 C3 H3 120.3 .
C2 C3 H3 120.3 .
C3 C4 C5 120.41(17) .
C3 C4 H4 119.8 .
C5 C4 H4 119.8 .
C6 C5 C4 120.73(16) .
C6 C5 H5 119.6 .
C4 C5 H5 119.6 .
C5 C6 C1 117.92(14) .
C5 C6 C7 120.91(13) .
C1 C6 C7 121.17(13) .
C8 C7 C21 122.49(12) .
C8 C7 C6 121.79(11) .
C21 C7 C6 115.71(11) .
C7 C8 C9 122.60(13) .
C7 C8 C15 123.66(12) .
C9 C8 C15 113.73(12) .
C10 C9 C14 118.29(15) .
C10 C9 C8 121.16(13) .
C14 C9 C8 120.48(15) .
C9 C10 C11 120.80(18) .
C9 C10 H10 119.6 .
C11 C10 H10 119.6 .
C12 C11 C10 120.4(2) .
C12 C11 H11 119.8 .
C10 C11 H11 119.8 .
C11 C12 C13 119.96(18) .
C11 C12 H12 120.0 .
C13 C12 H12 120.0 .
C12 C13 C14 120.3(2) .
C12 C13 H13 119.9 .
C14 C13 H13 119.9 .
C9 C14 C13 120.3(2) .
C9 C14 H14 119.9 .
C13 C14 H14 119.9 .
C20 C15 C16 118.15(15) .
C20 C15 C8 121.21(14) .
C16 C15 C8 120.59(14) .
C17 C16 C15 120.59(17) .
C17 C16 H16 119.7 .
C15 C16 H16 119.7 .
C18 C17 C16 120.50(19) .
C18 C17 H17 119.7 .
C16 C17 H17 119.7 .
C17 C18 C19 119.64(18) .
C17 C18 H18 120.2 .
C19 C18 H18 120.2 .
C18 C19 C20 120.37(18) .
C18 C19 H19 119.8 .
C20 C19 H19 119.8 .
C19 C20 C15 120.70(17) .
C19 C20 H20 119.7 .
C15 C20 H20 119.7 .
C26 C21 C22 117.77(11) .
C26 C21 C7 120.99(12) .
C22 C21 C7 121.24(12) .
C23 C22 C21 121.15(13) .
C23 C22 H22 119.4 .
C21 C22 H22 119.4 .
C22 C23 C24 120.37(13) .
C22 C23 H23 119.8 .
C24 C23 H23 119.8 .
C25 C24 C23 118.57(11) .
C25 C24 C27 122.38(11) .
C23 C24 C27 119.03(12) .
C26 C25 C24 120.75(12) .
C26 C25 H25 119.6 .
C24 C25 H25 119.6 .
C25 C26 C21 121.22(12) .
C25 C26 H26 119.4 .
C21 C26 H26 119.4 .
N1 C27 N2 112.30(10) .
N1 C27 C24 124.52(11) .
N2 C27 C24 123.15(11) .
C29 C28 C33 121.33(16) .
C29 C28 N2 119.07(15) .
C33 C28 N2 119.57(14) .
C28 C29 C30 118.2(2) .
C28 C29 H29 120.9 .
C30 C29 H29 120.9 .
C31 C30 C29 121.0(2) .
C31 C30 H30 119.5 .
C29 C30 H30 119.5 .
C30 C31 C32 120.4(2) .
C30 C31 H31 119.8 .
C32 C31 H31 119.8 .
C31 C32 C33 119.9(2) .
C31 C32 H32 120.1 .
C33 C32 H32 120.1 .
C28 C33 C32 119.2(2) .
C28 C33 H33 120.4 .
C32 C33 H33 120.4 .
C35 C34 N2 105.17(10) .
C35 C34 C40 123.30(10) 2_646
N2 C34 C40 131.49(11) 2_646
C34 C35 N1 111.66(10) .
C34 C35 C36 121.68(10) .
N1 C35 C36 126.65(11) .
C37 C36 C41 120.74(11) .
C37 C36 C35 121.90(11) .
C41 C36 C35 117.35(10) .
C38 C37 C36 120.29(11) .
C38 C37 H37 119.9 .
C36 C37 H37 119.9 .
C37 C38 C39 120.86(12) .
C37 C38 H38 119.6 .
C39 C38 H38 119.6 .
C38 C39 C40 120.76(11) .
C38 C39 H39 119.6 .
C40 C39 H39 119.6 .
C39 C40 C41 119.46(10) .
C39 C40 C34 125.14(11) 2_646
C41 C40 C34 115.38(10) 2_646
C36 C41 C40 117.82(10) .
C36 C41 C41 120.29(13) 2_646
C40 C41 C41 121.89(12) 2_646
C27 N1 C35 104.66(10) .
C27 N2 C34 106.19(10) .
C27 N2 C28 125.88(10) .
C34 N2 C28 127.91(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.377(3) .
C1 C6 1.384(2) .
C1 H1 0.9300 .
C2 C3 1.372(3) .
C2 H2 0.9300 .
C3 C4 1.366(3) .
C3 H3 0.9300 .
C4 C5 1.389(2) .
C4 H4 0.9300 .
C5 C6 1.384(2) .
C5 H5 0.9300 .
C6 C7 1.4952(19) .
C7 C8 1.3497(19) .
C7 C21 1.4942(16) .
C8 C9 1.4956(18) .
C8 C15 1.494(2) .
C9 C10 1.382(2) .
C9 C14 1.382(2) .
C10 C11 1.383(2) .
C10 H10 0.9300 .
C11 C12 1.353(3) .
C11 H11 0.9300 .
C12 C13 1.370(4) .
C12 H12 0.9300 .
C13 C14 1.387(3) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.384(2) .
C15 C16 1.386(2) .
C16 C17 1.379(3) .
C16 H16 0.9300 .
C17 C18 1.367(3) .
C17 H17 0.9300 .
C18 C19 1.368(3) .
C18 H18 0.9300 .
C19 C20 1.380(2) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C26 1.3937(19) .
C21 C22 1.3974(19) .
C22 C23 1.3893(17) .
C22 H22 0.9300 .
C23 C24 1.3956(19) .
C23 H23 0.9300 .
C24 C25 1.3910(18) .
C24 C27 1.4801(16) .
C25 C26 1.3842(17) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 N1 1.3183(16) .
C27 N2 1.3885(15) .
C28 C29 1.374(2) .
C28 C33 1.379(2) .
C28 N2 1.4328(17) .
C29 C30 1.392(3) .
C29 H29 0.9300 .
C30 C31 1.360(4) .
C30 H30 0.9300 .
C31 C32 1.369(4) .
C31 H31 0.9300 .
C32 C33 1.386(3) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.3733(17) .
C34 N2 1.3913(14) .
C34 C40 1.4370(15) 2_646
C35 N1 1.3820(14) .
C35 C36 1.4364(16) .
C36 C37 1.3894(17) .
C36 C41 1.4229(15) .
C37 C38 1.3771(18) .
C37 H37 0.9300 .
C38 C39 1.3821(17) .
C38 H38 0.9300 .
C39 C40 1.3984(17) .
C39 H39 0.9300 .
C40 C41 1.4344(16) .
C40 C34 1.4370(15) 2_646
C41 C41 1.442(2) 2_646
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_4
C6 C1 C2 C3 -2.2(3) . .
C1 C2 C3 C4 1.2(3) . .
C2 C3 C4 C5 0.3(3) . .
C3 C4 C5 C6 -0.9(3) . .
C4 C5 C6 C1 -0.1(2) . .
C4 C5 C6 C7 -179.56(13) . .
C2 C1 C6 C5 1.6(3) . .
C2 C1 C6 C7 -178.88(17) . .
C5 C6 C7 C8 -64.12(18) . .
C1 C6 C7 C8 116.41(17) . .
C5 C6 C7 C21 115.21(14) . .
C1 C6 C7 C21 -64.26(18) . .
C21 C7 C8 C9 171.06(12) . .
C6 C7 C8 C9 -9.7(2) . .
C21 C7 C8 C15 -9.0(2) . .
C6 C7 C8 C15 170.33(13) . .
C7 C8 C9 C10 -51.8(2) . .
C15 C8 C9 C10 128.25(16) . .
C7 C8 C9 C14 131.42(18) . .
C15 C8 C9 C14 -48.6(2) . .
C14 C9 C10 C11 -0.9(3) . .
C8 C9 C10 C11 -177.77(17) . .
C9 C10 C11 C12 0.2(3) . .
C10 C11 C12 C13 0.6(4) . .
C11 C12 C13 C14 -0.6(4) . .
C10 C9 C14 C13 0.9(3) . .
C8 C9 C14 C13 177.8(2) . .
C12 C13 C14 C9 -0.1(4) . .
C7 C8 C15 C20 -58.3(2) . .
C9 C8 C15 C20 121.71(15) . .
C7 C8 C15 C16 124.33(17) . .
C9 C8 C15 C16 -55.68(19) . .
C20 C15 C16 C17 2.7(3) . .
C8 C15 C16 C17 -179.86(17) . .
C15 C16 C17 C18 -2.0(3) . .
C16 C17 C18 C19 0.0(3) . .
C17 C18 C19 C20 1.1(3) . .
C18 C19 C20 C15 -0.3(3) . .
C16 C15 C20 C19 -1.5(3) . .
C8 C15 C20 C19 -178.99(16) . .
C8 C7 C21 C26 -42.19(19) . .
C6 C7 C21 C26 138.49(13) . .
C8 C7 C21 C22 138.40(15) . .
C6 C7 C21 C22 -40.93(18) . .
C26 C21 C22 C23 3.9(2) . .
C7 C21 C22 C23 -176.68(13) . .
C21 C22 C23 C24 -0.8(2) . .
C22 C23 C24 C25 -2.5(2) . .
C22 C23 C24 C27 178.89(13) . .
C23 C24 C25 C26 2.7(2) . .
C27 C24 C25 C26 -178.73(12) . .
C24 C25 C26 C21 0.4(2) . .
C22 C21 C26 C25 -3.7(2) . .
C7 C21 C26 C25 176.87(12) . .
C25 C24 C27 N1 -138.27(14) . .
C23 C24 C27 N1 40.33(19) . .
C25 C24 C27 N2 43.62(18) . .
C23 C24 C27 N2 -137.79(14) . .
C33 C28 C29 C30 1.5(3) . .
N2 C28 C29 C30 -176.43(16) . .
C28 C29 C30 C31 -0.6(3) . .
C29 C30 C31 C32 -0.2(4) . .
C30 C31 C32 C33 0.1(3) . .
C29 C28 C33 C32 -1.6(2) . .
N2 C28 C33 C32 176.35(13) . .
C31 C32 C33 C28 0.7(3) . .
N2 C34 C35 N1 -1.17(14) . .
C40 C34 C35 N1 176.61(11) 2_646 .
N2 C34 C35 C36 178.04(11) . .
C40 C34 C35 C36 -4.18(19) 2_646 .
C34 C35 C36 C37 -176.54(12) . .
N1 C35 C36 C37 2.5(2) . .
C34 C35 C36 C41 2.33(18) . .
N1 C35 C36 C41 -178.58(11) . .
C41 C36 C37 C38 -0.5(2) . .
C35 C36 C37 C38 178.28(13) . .
C36 C37 C38 C39 1.5(2) . .
C37 C38 C39 C40 -0.3(2) . .
C38 C39 C40 C41 -1.87(19) . .
C38 C39 C40 C34 179.45(13) . 2_646
C37 C36 C41 C40 -1.56(18) . .
C35 C36 C41 C40 179.56(11) . .
C37 C36 C41 C41 178.73(14) . 2_646
C35 C36 C41 C41 -0.1(2) . 2_646
C39 C40 C41 C36 2.74(17) . .
C34 C40 C41 C36 -178.46(11) 2_646 .
C39 C40 C41 C41 -177.56(14) . 2_646
C34 C40 C41 C41 1.2(2) 2_646 2_646
N2 C27 N1 C35 -0.16(14) . .
C24 C27 N1 C35 -178.46(12) . .
C34 C35 N1 C27 0.84(14) . .
C36 C35 N1 C27 -178.32(12) . .
N1 C27 N2 C34 -0.54(14) . .
C24 C27 N2 C34 177.78(11) . .
N1 C27 N2 C28 177.63(12) . .
C24 C27 N2 C28 -4.0(2) . .
C35 C34 N2 C27 1.00(13) . .
C40 C34 N2 C27 -176.52(13) 2_646 .
C35 C34 N2 C28 -177.12(13) . .
C40 C34 N2 C28 5.4(2) 2_646 .
C29 C28 N2 C27 80.04(18) . .
C33 C28 N2 C27 -97.95(16) . .
C29 C28 N2 C34 -102.18(16) . .
C33 C28 N2 C34 79.83(17) . .
