#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:02:45 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/63/4516338.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_4516338
loop_
_publ_author_name
'Sun, Hao'
'Wang, Mingliang'
'Wei, Xiang'
'Zhang, Ruimin'
'Wang, Shengzhi'
'Khan, Arshad'
'Usman, Rabia'
'Feng, Qi'
'Du, Man'
'Yu, Fangfang'
'Zhang, Wei'
'Xu, Chunxiang'
_publ_section_title
;
 Understanding Charge-Transfer Interaction Mode in Cocrystals and Solvates
 of 1-Phenyl-3-(pyren-1-yl) Prop-2-en-1-one and TCNQ
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4032
_journal_paper_doi               10.1021/acs.cgd.5b00656
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C41 H25 N4 O'
_chemical_formula_weight         589.65
_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_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                72.56(3)
_cell_angle_beta                 76.89(3)
_cell_angle_gamma                70.07(3)
_cell_formula_units_Z            2
_cell_length_a                   11.345(2)
_cell_length_b                   11.415(2)
_cell_length_c                   13.446(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     1546.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5989
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.9772
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.2090
_refine_ls_R_factor_gt           0.0956
_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.2252
_reflns_number_gt                2333
_reflns_number_total             5682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            IV1.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1546.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4516338
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
O O 0.7210(4) 1.0675(4) 0.0329(3) 0.0970(13) Uani 1 1 d .
C1 C 0.5502(4) 0.6730(4) 0.1948(3) 0.0498(11) Uani 1 1 d .
N1 N 0.3913(5) 0.1138(5) 0.1368(5) 0.1083(19) Uani 1 1 d .
C2 C 0.4312(4) 0.7734(4) 0.1930(3) 0.0564(13) Uani 1 1 d .
H2A H 0.4317 0.8586 0.1731 0.068 Uiso 1 1 calc R
N2 N 0.0854(5) 0.4720(6) 0.0969(4) 0.1086(19) Uani 1 1 d .
C3 C 0.3189(4) 0.7473(5) 0.2194(4) 0.0623(13) Uani 1 1 d .
H3A H 0.2447 0.8151 0.2118 0.075 Uiso 1 1 calc R
N3 N 0.9221(5) 0.2389(5) 0.4714(5) 0.115(2) Uani 1 1 d .
C4 C 0.3103(4) 0.6187(5) 0.2588(4) 0.0562(12) Uani 1 1 d .
N4 N 0.8581(4) 0.6520(5) 0.3930(4) 0.0891(15) Uani 1 1 d .
C5 C 0.4253(4) 0.5175(4) 0.2611(3) 0.0473(11) Uani 1 1 d .
C6 C 0.5438(4) 0.5436(4) 0.2303(3) 0.0478(11) Uani 1 1 d .
C7 C 0.1952(5) 0.5940(5) 0.2871(4) 0.0726(15) Uani 1 1 d .
H7A H 0.1203 0.6612 0.2832 0.087 Uiso 1 1 calc R
C8 C 0.1921(6) 0.4668(6) 0.3218(4) 0.0764(16) Uani 1 1 d .
H8A H 0.1146 0.4492 0.3416 0.092 Uiso 1 1 calc R
C9 C 0.3019(6) 0.3680(5) 0.3268(4) 0.0722(15) Uani 1 1 d .
H9A H 0.2972 0.2842 0.3514 0.087 Uiso 1 1 calc R
C10 C 0.4200(5) 0.3878(5) 0.2969(4) 0.0583(13) Uani 1 1 d .
C11 C 0.5352(5) 0.2876(5) 0.2981(4) 0.0651(14) Uani 1 1 d .
H11A H 0.5329 0.2030 0.3195 0.078 Uiso 1 1 calc R
C12 C 0.6486(5) 0.3110(4) 0.2691(3) 0.0620(14) Uani 1 1 d .
H12A H 0.7221 0.2422 0.2721 0.074 Uiso 1 1 calc R
C13 C 0.6582(4) 0.4380(4) 0.2342(3) 0.0527(12) Uani 1 1 d .
C14 C 0.7717(4) 0.4674(4) 0.2035(4) 0.0565(13) Uani 1 1 d .
H14A H 0.8466 0.4003 0.2045 0.068 Uiso 1 1 calc R
C15 C 0.7787(4) 0.5912(5) 0.1717(4) 0.0610(13) Uani 1 1 d .
H15A H 0.8575 0.6058 0.1526 0.073 Uiso 1 1 calc R
C16 C 0.6696(4) 0.6947(4) 0.1677(3) 0.0524(12) Uani 1 1 d .
C17 C 0.6820(5) 0.8262(5) 0.1315(4) 0.0626(13) Uani 1 1 d .
H17A H 0.6173 0.8907 0.0981 0.075 Uiso 1 1 calc R
C18 C 0.7789(5) 0.8588(5) 0.1432(4) 0.0687(14) Uani 1 1 d .
H18A H 0.8423 0.7968 0.1798 0.082 Uiso 1 1 calc R
C19 C 0.7888(5) 0.9924(5) 0.0993(4) 0.0672(14) Uani 1 1 d .
C20 C 0.8795(4) 1.0313(4) 0.1344(4) 0.0598(13) Uani 1 1 d .
C21 C 0.9200(5) 0.9724(5) 0.2321(5) 0.0748(16) Uani 1 1 d .
H21A H 0.8938 0.9025 0.2749 0.090 Uiso 1 1 calc R
C22 C 1.0009(5) 1.0181(6) 0.2670(5) 0.0854(18) Uani 1 1 d .
H22A H 1.0275 0.9796 0.3328 0.102 Uiso 1 1 calc R
C23 C 1.0391(6) 1.1200(7) 0.2019(7) 0.103(2) Uani 1 1 d .
H23A H 1.0916 1.1511 0.2245 0.123 Uiso 1 1 calc R
C24 C 1.0024(6) 1.1772(6) 0.1049(6) 0.093(2) Uani 1 1 d .
H24A H 1.0320 1.2448 0.0618 0.111 Uiso 1 1 calc R
C25 C 0.9211(5) 1.1357(5) 0.0695(5) 0.0787(17) Uani 1 1 d .
H25A H 0.8947 1.1765 0.0038 0.094 Uiso 1 1 calc R
C26 C 0.7454(7) 0.9777(6) 0.5482(6) 0.136(3) Uani 1 1 d .
H26A H 0.7331 1.0143 0.6068 0.204 Uiso 1 1 calc R
H26B H 0.7903 1.0229 0.4881 0.204 Uiso 1 1 calc R
H26C H 0.7935 0.8888 0.5658 0.204 Uiso 1 1 calc R
C27 C 0.6185(6) 0.9892(6) 0.5229(7) 0.092(2) Uani 1 1 d .
C28 C 0.6046(7) 0.9437(5) 0.4411(6) 0.095(2) Uani 1 1 d .
H28A H 0.6771 0.9038 0.4010 0.114 Uiso 1 1 calc R
C29 C 0.4905(8) 0.9556(5) 0.4184(5) 0.0887(19) Uani 1 1 d .
H29A H 0.4859 0.9260 0.3625 0.106 Uiso 1 1 calc R
C30 C 0.3635(5) 0.2232(6) 0.1099(5) 0.0748(16) Uani 1 1 d .
C31 C 0.3253(4) 0.3600(4) 0.0739(4) 0.0561(12) Uani 1 1 d .
C32 C 0.1906(5) 0.4226(5) 0.0866(4) 0.0666(14) Uani 1 1 d .
C33 C 0.4100(4) 0.4287(4) 0.0376(3) 0.0493(11) Uani 1 1 d .
C34 C 0.5442(4) 0.3651(4) 0.0272(3) 0.0530(12) Uani 1 1 d .
H34A H 0.5732 0.2759 0.0454 0.064 Uiso 1 1 calc R
C35 C 0.3715(4) 0.5666(4) 0.0086(3) 0.0541(12) Uani 1 1 d .
H35A H 0.2855 0.6106 0.0147 0.065 Uiso 1 1 calc R
C36 C 0.8506(5) 0.3391(6) 0.4662(5) 0.0771(16) Uani 1 1 d .
C37 C 0.7614(4) 0.4643(5) 0.4569(4) 0.0566(12) Uani 1 1 d .
C38 C 0.8145(4) 0.5708(5) 0.4209(4) 0.0622(14) Uani 1 1 d .
C39 C 0.6330(4) 0.4810(4) 0.4776(3) 0.0478(11) Uani 1 1 d .
C40 C 0.5436(4) 0.6071(4) 0.4676(3) 0.0525(12) Uani 1 1 d .
H40A H 0.5741 0.6780 0.4473 0.063 Uiso 1 1 calc R
C41 C 0.4186(4) 0.6263(4) 0.4863(4) 0.0546(12) Uani 1 1 d .
H41A H 0.3643 0.7097 0.4760 0.066 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'
O O 0.0106 0.0060 '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
C16 C1 C6 119.0(4) . .
C16 C1 C2 124.3(4) . .
C6 C1 C2 116.7(4) . .
C3 C2 C1 122.0(4) . .
C3 C2 H2A 119.0 . .
C1 C2 H2A 119.0 . .
C2 C3 C4 122.2(4) . .
C2 C3 H3A 118.9 . .
C4 C3 H3A 118.9 . .
C7 C4 C5 121.2(5) . .
C7 C4 C3 121.5(4) . .
C5 C4 C3 117.2(4) . .
C4 C5 C6 120.9(4) . .
C4 C5 C10 118.7(4) . .
C6 C5 C10 120.4(4) . .
C5 C6 C1 120.8(4) . .
C5 C6 C13 119.1(4) . .
C1 C6 C13 120.1(4) . .
C4 C7 C8 119.2(5) . .
C4 C7 H7A 120.4 . .
C8 C7 H7A 120.4 . .
C9 C8 C7 120.4(5) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C10 122.6(5) . .
C8 C9 H9A 118.7 . .
C10 C9 H9A 118.7 . .
C9 C10 C11 123.9(5) . .
C9 C10 C5 117.9(5) . .
C11 C10 C5 118.2(5) . .
C12 C11 C10 122.1(5) . .
C12 C11 H11A 119.0 . .
C10 C11 H11A 119.0 . .
C11 C12 C13 121.6(5) . .
C11 C12 H12A 119.2 . .
C13 C12 H12A 119.2 . .
C14 C13 C12 124.0(4) . .
C14 C13 C6 117.3(4) . .
C12 C13 C6 118.7(4) . .
C15 C14 C13 123.0(4) . .
C15 C14 H14A 118.5 . .
C13 C14 H14A 118.5 . .
C14 C15 C16 120.7(4) . .
C14 C15 H15A 119.6 . .
C16 C15 H15A 119.6 . .
C15 C16 C1 119.8(4) . .
C15 C16 C17 118.8(4) . .
C1 C16 C17 121.4(4) . .
C18 C17 C16 124.7(5) . .
C18 C17 H17A 117.7 . .
C16 C17 H17A 117.7 . .
C17 C18 C19 121.8(5) . .
C17 C18 H18A 119.1 . .
C19 C18 H18A 119.1 . .
O C19 C20 121.2(5) . .
O C19 C18 119.3(5) . .
C20 C19 C18 119.6(5) . .
C21 C20 C25 119.3(5) . .
C21 C20 C19 121.7(5) . .
C25 C20 C19 118.9(5) . .
C20 C21 C22 120.4(5) . .
C20 C21 H21A 119.8 . .
C22 C21 H21A 119.8 . .
C23 C22 C21 118.6(6) . .
C23 C22 H22A 120.7 . .
C21 C22 H22A 120.7 . .
C24 C23 C22 121.8(7) . .
C24 C23 H23A 119.1 . .
C22 C23 H23A 119.1 . .
C23 C24 C25 120.8(6) . .
C23 C24 H24A 119.6 . .
C25 C24 H24A 119.6 . .
C24 C25 C20 119.1(6) . .
C24 C25 H25A 120.5 . .
C20 C25 H25A 120.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C28 116.7(6) 2_676 .
C29 C27 C26 120.1(9) 2_676 .
C28 C27 C26 123.2(8) . .
C29 C28 C27 122.7(6) . .
C29 C28 H28A 118.6 . .
C27 C28 H28A 118.6 . .
C28 C29 C27 120.6(6) . 2_676
C28 C29 H29A 119.7 . .
C27 C29 H29A 119.7 2_676 .
N1 C30 C31 177.8(7) . .
C33 C31 C30 122.4(4) . .
C33 C31 C32 121.5(4) . .
C30 C31 C32 116.0(4) . .
N2 C32 C31 179.5(6) . .
C31 C33 C35 122.3(4) . .
C31 C33 C34 120.9(4) . .
C35 C33 C34 116.7(4) . .
C35 C34 C33 120.9(4) 2_665 .
C35 C34 H34A 119.5 2_665 .
C33 C34 H34A 119.5 . .
C34 C35 C33 122.3(4) 2_665 .
C34 C35 H35A 118.8 2_665 .
C33 C35 H35A 118.8 . .
N3 C36 C37 178.6(7) . .
C39 C37 C36 121.4(5) . .
C39 C37 C38 122.7(4) . .
C36 C37 C38 115.9(4) . .
N4 C38 C37 178.6(6) . .
C37 C39 C40 121.2(4) . .
C37 C39 C41 122.0(4) . 2_666
C40 C39 C41 116.7(4) . 2_666
C41 C40 C39 122.6(4) . .
C41 C40 H40A 118.7 . .
C39 C40 H40A 118.7 . .
C40 C41 C39 120.6(4) . 2_666
C40 C41 H41A 119.7 . .
C39 C41 H41A 119.7 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O C19 1.235(5) .
C1 C16 1.408(6) .
C1 C6 1.431(6) .
C1 C2 1.442(6) .
N1 C30 1.141(6) .
C2 C3 1.352(6) .
C2 H2A 0.9300 .
N2 C32 1.129(6) .
C3 C4 1.433(6) .
C3 H3A 0.9300 .
N3 C36 1.147(6) .
C4 C7 1.375(6) .
C4 C5 1.417(6) .
N4 C38 1.124(6) .
C5 C6 1.419(6) .
C5 C10 1.431(6) .
C6 C13 1.438(6) .
C7 C8 1.396(7) .
C7 H7A 0.9300 .
C8 C9 1.365(7) .
C8 H8A 0.9300 .
C9 C10 1.384(6) .
C9 H9A 0.9300 .
C10 C11 1.413(6) .
C11 C12 1.349(6) .
C11 H11A 0.9300 .
C12 C13 1.418(6) .
C12 H12A 0.9300 .
C13 C14 1.382(6) .
C14 C15 1.373(6) .
C14 H14A 0.9300 .
C15 C16 1.388(6) .
C15 H15A 0.9300 .
C16 C17 1.478(6) .
C17 C18 1.329(6) .
C17 H17A 0.9300 .
C18 C19 1.494(7) .
C18 H18A 0.9300 .
C19 C20 1.461(7) .
C20 C21 1.387(7) .
C20 C25 1.407(6) .
C21 C22 1.415(7) .
C21 H21A 0.9300 .
C22 C23 1.368(8) .
C22 H22A 0.9300 .
C23 C24 1.360(8) .
C23 H23A 0.9300 .
C24 C25 1.390(7) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 C27 1.507(8) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C29 1.368(8) 2_676
C27 C28 1.408(9) .
C28 C29 1.350(8) .
C28 H28A 0.9300 .
C29 C27 1.368(8) 2_676
C29 H29A 0.9300 .
C30 C31 1.429(7) .
C31 C33 1.360(6) .
C31 C32 1.444(7) .
C33 C35 1.436(6) .
C33 C34 1.440(6) .
C34 C35 1.352(6) 2_665
C34 H34A 0.9300 .
C35 C34 1.352(6) 2_665
C35 H35A 0.9300 .
C36 C37 1.431(7) .
C37 C39 1.376(6) .
C37 C38 1.445(7) .
C39 C40 1.438(6) .
C39 C41 1.444(6) 2_666
C40 C41 1.334(6) .
C40 H40A 0.9300 .
C41 C39 1.444(6) 2_666
C41 H41A 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_4
C16 C1 C2 C3 179.7(4) . .
C6 C1 C2 C3 -2.6(6) . .
C1 C2 C3 C4 5.0(7) . .
C2 C3 C4 C7 178.8(5) . .
C2 C3 C4 C5 -5.1(7) . .
C7 C4 C5 C6 179.1(4) . .
C3 C4 C5 C6 3.0(6) . .
C7 C4 C5 C10 -1.9(7) . .
C3 C4 C5 C10 -178.0(4) . .
C4 C5 C6 C1 -0.9(6) . .
C10 C5 C6 C1 -179.8(4) . .
C4 C5 C6 C13 179.8(4) . .
C10 C5 C6 C13 0.9(6) . .
C16 C1 C6 C5 178.3(4) . .
C2 C1 C6 C5 0.5(6) . .
C16 C1 C6 C13 -2.4(6) . .
C2 C1 C6 C13 179.8(4) . .
C5 C4 C7 C8 2.0(8) . .
C3 C4 C7 C8 177.9(5) . .
C4 C7 C8 C9 -0.5(8) . .
C7 C8 C9 C10 -1.1(8) . .
C8 C9 C10 C11 -178.0(5) . .
C8 C9 C10 C5 1.1(7) . .
C4 C5 C10 C9 0.4(6) . .
C6 C5 C10 C9 179.4(4) . .
C4 C5 C10 C11 179.5(4) . .
C6 C5 C10 C11 -1.5(6) . .
C9 C10 C11 C12 -179.4(5) . .
C5 C10 C11 C12 1.5(7) . .
C10 C11 C12 C13 -1.0(7) . .
C11 C12 C13 C14 -179.9(5) . .
C11 C12 C13 C6 0.3(7) . .
C5 C6 C13 C14 180.0(4) . .
C1 C6 C13 C14 0.7(6) . .
C5 C6 C13 C12 -0.3(6) . .
C1 C6 C13 C12 -179.6(4) . .
C12 C13 C14 C15 -178.8(5) . .
C6 C13 C14 C15 0.9(7) . .
C13 C14 C15 C16 -0.8(7) . .
C14 C15 C16 C1 -1.1(7) . .
C14 C15 C16 C17 -179.2(5) . .
C6 C1 C16 C15 2.6(6) . .
C2 C1 C16 C15 -179.8(4) . .
C6 C1 C16 C17 -179.4(4) . .
C2 C1 C16 C17 -1.8(7) . .
C15 C16 C17 C18 -29.5(7) . .
C1 C16 C17 C18 152.4(5) . .
C16 C17 C18 C19 176.5(4) . .
C17 C18 C19 O -15.1(8) . .
C17 C18 C19 C20 165.8(5) . .
O C19 C20 C21 155.0(5) . .
C18 C19 C20 C21 -25.9(7) . .
O C19 C20 C25 -21.4(7) . .
C18 C19 C20 C25 157.7(4) . .
C25 C20 C21 C22 1.0(7) . .
C19 C20 C21 C22 -175.5(5) . .
C20 C21 C22 C23 -0.8(8) . .
C21 C22 C23 C24 -0.6(9) . .
C22 C23 C24 C25 1.8(10) . .
C23 C24 C25 C20 -1.6(8) . .
C21 C20 C25 C24 0.2(7) . .
C19 C20 C25 C24 176.8(5) . .
C29 C27 C28 C29 1.6(10) 2_676 .
C26 C27 C28 C29 -179.3(5) . .
C27 C28 C29 C27 -1.6(10) . 2_676
N1 C30 C31 C33 -134(18) . .
N1 C30 C31 C32 51(18) . .
C33 C31 C32 N2 -55(93) . .
C30 C31 C32 N2 120(93) . .
C30 C31 C33 C35 -175.4(5) . .
C32 C31 C33 C35 -0.7(7) . .
C30 C31 C33 C34 4.2(7) . .
C32 C31 C33 C34 178.9(4) . .
C31 C33 C34 C35 -179.9(4) . 2_665
C35 C33 C34 C35 -0.2(7) . 2_665
C31 C33 C35 C34 179.8(4) . 2_665
C34 C33 C35 C34 0.2(7) . 2_665
N3 C36 C37 C39 90(26) . .
N3 C36 C37 C38 -87(26) . .
C39 C37 C38 N4 174(100) . .
C36 C37 C38 N4 -9(26) . .
C36 C37 C39 C40 -179.6(4) . .
C38 C37 C39 C40 -2.1(7) . .
C36 C37 C39 C41 2.6(7) . 2_666
C38 C37 C39 C41 -179.9(5) . 2_666
C37 C39 C40 C41 179.5(4) . .
C41 C39 C40 C41 -2.6(7) 2_666 .
C39 C40 C41 C39 2.7(7) . 2_666
