#------------------------------------------------------------------------------
#$Date: 2016-06-18 11:59:23 +0300 (Sat, 18 Jun 2016) $
#$Revision: 183720 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/54/7055454.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_7055454
loop_
_publ_author_name
'Khan, Arshad'
'Wang, Mingliang'
'Usman, Rabia'
'Lu, Jiao'
'Sun, Hao'
'Du, Man'
'Zhang, Ruimin'
'Xu, Chunxiang'
_publ_section_title
;
 Organic charge-transfer complexes for the selective accommodation of
 aromatic isomers using anthracene derivatives and TCNQ
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5277
_journal_paper_doi               10.1039/C5NJ03442F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C29 H22 N2 O, 0.5(C12 H4 N4), C8 H10'
_chemical_formula_sum            'C43 H34 N4 O'
_chemical_formula_weight         622.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-30 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                74.09(3)
_cell_angle_beta                 86.73(3)
_cell_angle_gamma                85.69(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7190(19)
_cell_length_b                   10.356(2)
_cell_length_c                   17.804(4)
_cell_measurement_reflns_used    6327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.371
_cell_measurement_theta_min      1.190
_cell_volume                     1717.2(7)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         1.190
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.3500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3470
_reflns_number_total             6327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj03442f2.cif
_cod_data_source_block           X
_cod_depositor_comments
'Adding full bibliography for 7055452--7055454.cif.'
_cod_database_code               7055454
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
O O 0.4976(2) 0.6533(2) 0.22073(12) 0.0655(6) Uani 1 1 d . .
N1 N 0.5908(3) 0.5467(2) 0.33471(14) 0.0503(6) Uani 1 1 d . .
C1 C 0.6804(3) 0.2800(3) 0.28170(16) 0.0484(7) Uani 1 1 d . .
N2 N 0.6620(2) 0.5508(2) 0.39911(14) 0.0501(6) Uani 1 1 d . .
C2 C 0.7952(3) 0.2993(3) 0.32319(19) 0.0586(8) Uani 1 1 d . .
H2B H 0.7840 0.3589 0.3541 0.070 Uiso 1 1 calc R U
C3 C 0.9197(4) 0.2334(4) 0.3189(2) 0.0780(11) Uani 1 1 d . .
H3A H 0.9920 0.2486 0.3468 0.094 Uiso 1 1 calc R U
C4 C 0.9418(4) 0.1419(4) 0.2727(3) 0.0912(13) Uani 1 1 d . .
H4A H 1.0271 0.0953 0.2713 0.109 Uiso 1 1 calc R U
C5 C 0.8385(4) 0.1230(4) 0.2310(2) 0.0780(11) Uani 1 1 d . .
H5A H 0.8542 0.0641 0.1999 0.094 Uiso 1 1 calc R U
C6 C 0.7046(3) 0.1905(3) 0.23268(18) 0.0563(8) Uani 1 1 d . .
C7 C 0.5993(4) 0.1715(3) 0.18886(18) 0.0608(9) Uani 1 1 d . .
H7A H 0.6157 0.1132 0.1574 0.073 Uiso 1 1 calc R U
C8 C 0.4703(3) 0.2365(3) 0.19037(17) 0.0546(8) Uani 1 1 d . .
C9 C 0.3649(4) 0.2188(4) 0.1421(2) 0.0696(10) Uani 1 1 d . .
H9A H 0.3834 0.1621 0.1098 0.084 Uiso 1 1 calc R U
C10 C 0.2398(4) 0.2825(4) 0.1425(2) 0.0802(11) Uani 1 1 d . .
H10A H 0.1714 0.2680 0.1118 0.096 Uiso 1 1 calc R U
C11 C 0.2119(4) 0.3717(4) 0.1896(2) 0.0767(10) Uani 1 1 d . .
H11A H 0.1255 0.4171 0.1887 0.092 Uiso 1 1 calc R U
C12 C 0.3085(3) 0.3924(4) 0.23606(19) 0.0623(9) Uani 1 1 d . .
H12A H 0.2868 0.4519 0.2664 0.075 Uiso 1 1 calc R U
C13 C 0.4425(3) 0.3256(3) 0.23985(16) 0.0473(7) Uani 1 1 d . .
C14 C 0.5477(3) 0.3435(3) 0.28691(15) 0.0433(7) Uani 1 1 d . .
C15 C 0.5144(3) 0.4230(3) 0.34736(16) 0.0460(7) Uani 1 1 d . .
H15A H 0.4153 0.4491 0.3464 0.055 Uiso 1 1 calc R U
C16 C 0.5495(3) 0.3494(3) 0.43187(16) 0.0486(7) Uani 1 1 d . .
H16A H 0.4669 0.3372 0.4657 0.058 Uiso 1 1 calc R U
H16B H 0.5966 0.2622 0.4350 0.058 Uiso 1 1 calc R U
C17 C 0.6429(3) 0.4421(3) 0.45331(17) 0.0463(7) Uani 1 1 d . .
C18 C 0.7160(3) 0.4130(3) 0.52627(17) 0.0466(7) Uani 1 1 d . .
C19 C 0.8137(3) 0.5032(3) 0.53595(18) 0.0578(8) Uani 1 1 d . .
H19A H 0.8269 0.5822 0.4968 0.069 Uiso 1 1 calc R U
C20 C 0.8865(3) 0.4753(4) 0.6009(2) 0.0648(9) Uani 1 1 d . .
H20A H 0.9500 0.5351 0.6056 0.078 Uiso 1 1 calc R U
C21 C 0.8689(3) 0.3563(3) 0.66260(19) 0.0565(8) Uani 1 1 d . .
C22 C 0.9444(4) 0.3256(4) 0.7313(2) 0.0724(10) Uani 1 1 d . .
H22A H 1.0081 0.3844 0.7374 0.087 Uiso 1 1 calc R U
C23 C 0.9243(4) 0.2104(5) 0.7888(2) 0.0822(12) Uani 1 1 d . .
H23A H 0.9744 0.1908 0.8339 0.099 Uiso 1 1 calc R U
C24 C 0.8292(4) 0.1213(4) 0.7805(2) 0.0732(10) Uani 1 1 d . .
H24A H 0.8164 0.0430 0.8203 0.088 Uiso 1 1 calc R U
C25 C 0.7555(4) 0.1475(3) 0.71557(19) 0.0630(9) Uani 1 1 d . .
H25A H 0.6925 0.0869 0.7111 0.076 Uiso 1 1 calc R U
C26 C 0.7728(3) 0.2655(3) 0.65423(17) 0.0509(7) Uani 1 1 d . .
C27 C 0.6973(3) 0.2973(3) 0.58523(17) 0.0509(7) Uani 1 1 d . .
H27A H 0.6334 0.2385 0.5796 0.061 Uiso 1 1 calc R U
C28 C 0.5723(3) 0.6574(3) 0.27281(18) 0.0532(8) Uani 1 1 d . .
C29 C 0.6454(4) 0.7797(3) 0.2738(2) 0.0760(11) Uani 1 1 d . .
H29A H 0.6982 0.7603 0.3200 0.114 Uiso 1 1 calc R U
H29B H 0.7060 0.8040 0.2283 0.114 Uiso 1 1 calc R U
H29C H 0.5786 0.8529 0.2737 0.114 Uiso 1 1 calc R U
C30 C 0.2296(8) 0.0889(7) 0.4419(6) 0.218(4) Uani 1 1 d . .
H30A H 0.1699 0.0971 0.4854 0.327 Uiso 1 1 calc R U
H30B H 0.2324 0.1748 0.4038 0.327 Uiso 1 1 calc R U
H30C H 0.1952 0.0250 0.4186 0.327 Uiso 1 1 calc R U
C31 C 0.3689(6) 0.0431(4) 0.4689(5) 0.1124(18) Uani 1 1 d . .
C32 C 0.4831(7) 0.0197(4) 0.4236(3) 0.0932(13) Uani 1 1 d . .
H32A H 0.4720 0.0335 0.3704 0.112 Uiso 1 1 calc R U
C33 C 0.6085(7) -0.0216(4) 0.4513(4) 0.1047(15) Uani 1 1 d . .
H33A H 0.6810 -0.0361 0.4176 0.126 Uiso 1 1 calc R U
C34 C 0.7995(5) 0.9882(5) 0.0115(3) 0.1115(15) Uani 1 1 d . .
H34A H 0.8379 1.0588 -0.0294 0.167 Uiso 1 1 calc R U
H34B H 0.8211 0.9987 0.0614 0.167 Uiso 1 1 calc R U
H34C H 0.8378 0.9026 0.0066 0.167 Uiso 1 1 calc R U
C35 C 0.6440(4) 0.9954(4) 0.0050(2) 0.0738(10) Uani 1 1 d . .
C36 C 0.5658(5) 0.9037(4) 0.0577(2) 0.0775(11) Uani 1 1 d . .
H36A H 0.6093 0.8377 0.0971 0.093 Uiso 1 1 calc R U
C37 C 0.5756(5) 1.0925(3) -0.0533(2) 0.0758(11) Uani 1 1 d . .
H37A H 0.6260 1.1554 -0.0897 0.091 Uiso 1 1 calc R U
N3 N 0.9554(4) 0.3178(4) 0.0118(2) 0.1078(13) Uani 1 1 d . .
N4 N 0.8286(3) 0.5773(4) 0.1621(2) 0.0998(12) Uani 1 1 d . .
C38 C 0.8704(4) 0.3835(4) 0.0322(2) 0.0741(10) Uani 1 1 d . .
C39 C 0.7625(3) 0.4630(3) 0.05951(18) 0.0573(8) Uani 1 1 d . .
C40 C 0.7984(3) 0.5248(4) 0.1170(2) 0.0695(10) Uani 1 1 d . .
C41 C 0.6329(3) 0.4799(3) 0.03058(17) 0.0520(7) Uani 1 1 d . .
C42 C 0.5244(3) 0.5574(3) 0.06060(18) 0.0576(8) Uani 1 1 d . .
H42A H 0.5423 0.5941 0.1010 0.069 Uiso 1 1 calc R U
C43 C 0.3987(3) 0.5770(3) 0.03119(18) 0.0582(8) Uani 1 1 d . .
H43A H 0.3307 0.6282 0.0509 0.070 Uiso 1 1 calc R U
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
C28 N1 N2 121.6(2) . .
C28 N1 C15 123.8(2) . .
N2 N1 C15 113.4(2) . .
C14 C1 C2 123.5(3) . .
C14 C1 C6 119.8(3) . .
C2 C1 C6 116.7(3) . .
C17 N2 N1 108.2(2) . .
C3 C2 C1 121.9(3) . .
C3 C2 H2B 119.0 . .
C1 C2 H2B 119.0 . .
C2 C3 C4 121.1(3) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C5 C4 C3 119.2(3) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C4 C5 C6 122.3(3) . .
C4 C5 H5A 118.9 . .
C6 C5 H5A 118.9 . .
C7 C6 C5 121.8(3) . .
C7 C6 C1 119.5(3) . .
C5 C6 C1 118.6(3) . .
C6 C7 C8 121.9(3) . .
C6 C7 H7A 119.0 . .
C8 C7 H7A 119.0 . .
C7 C8 C9 120.6(3) . .
C7 C8 C13 119.8(3) . .
C9 C8 C13 119.6(3) . .
C10 C9 C8 121.0(3) . .
C10 C9 H9A 119.5 . .
C8 C9 H9A 119.5 . .
C9 C10 C11 119.9(3) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 121.2(4) . .
C12 C11 H11A 119.4 . .
C10 C11 H11A 119.4 . .
C11 C12 C13 121.8(3) . .
C11 C12 H12A 119.1 . .
C13 C12 H12A 119.1 . .
C14 C13 C12 124.4(3) . .
C14 C13 C8 119.3(3) . .
C12 C13 C8 116.4(3) . .
C13 C14 C1 119.6(2) . .
C13 C14 C15 119.8(2) . .
C1 C14 C15 120.5(2) . .
N1 C15 C14 115.0(2) . .
N1 C15 C16 101.0(2) . .
C14 C15 C16 116.0(2) . .
N1 C15 H15A 108.1 . .
C14 C15 H15A 108.1 . .
C16 C15 H15A 108.1 . .
C17 C16 C15 103.2(2) . .
C17 C16 H16A 111.1 . .
C15 C16 H16A 111.1 . .
C17 C16 H16B 111.1 . .
C15 C16 H16B 111.1 . .
H16A C16 H16B 109.1 . .
N2 C17 C18 120.4(3) . .
N2 C17 C16 114.1(3) . .
C18 C17 C16 125.4(3) . .
C27 C18 C19 118.6(3) . .
C27 C18 C17 121.5(3) . .
C19 C18 C17 119.8(3) . .
C20 C19 C18 120.8(3) . .
C20 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C19 C20 C21 121.6(3) . .
C19 C20 H20A 119.2 . .
C21 C20 H20A 119.2 . .
C22 C21 C26 119.1(3) . .
C22 C21 C20 122.3(3) . .
C26 C21 C20 118.6(3) . .
C23 C22 C21 120.2(4) . .
C23 C22 H22A 119.9 . .
C21 C22 H22A 119.9 . .
C22 C23 C24 120.6(3) . .
C22 C23 H23A 119.7 . .
C24 C23 H23A 119.7 . .
C25 C24 C23 120.7(4) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C24 C25 C26 120.9(3) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C25 C26 C27 122.8(3) . .
C25 C26 C21 118.5(3) . .
C27 C26 C21 118.7(3) . .
C18 C27 C26 121.7(3) . .
C18 C27 H27A 119.1 . .
C26 C27 H27A 119.1 . .
O C28 N1 119.5(3) . .
O C28 C29 123.6(3) . .
N1 C28 C29 116.9(3) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C33 115.6(5) . 2_656
C32 C31 C30 126.6(7) . .
C33 C31 C30 117.8(8) 2_656 .
C33 C32 C31 124.3(5) . .
C33 C32 H32A 117.9 . .
C31 C32 H32A 117.9 . .
C32 C33 C31 120.2(5) . 2_656
C32 C33 H33A 119.9 . .
C31 C33 H33A 119.9 2_656 .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C37 117.9(4) . .
C36 C35 C34 120.1(4) . .
C37 C35 C34 122.1(4) . .
C37 C36 C35 121.4(4) 2_675 .
C37 C36 H36A 119.3 2_675 .
C35 C36 H36A 119.3 . .
C36 C37 C35 120.7(4) 2_675 .
C36 C37 H37A 119.6 2_675 .
C35 C37 H37A 119.6 . .
N3 C38 C39 178.5(5) . .
C41 C39 C40 122.2(3) . .
C41 C39 C38 121.6(3) . .
C40 C39 C38 116.2(3) . .
N4 C40 C39 178.3(4) . .
C39 C41 C43 121.2(3) . 2_665
C39 C41 C42 120.7(3) . .
C43 C41 C42 118.1(3) 2_665 .
C43 C42 C41 120.9(3) . .
C43 C42 H42A 119.5 . .
C41 C42 H42A 119.5 . .
C42 C43 C41 121.0(3) . 2_665
C42 C43 H43A 119.5 . .
C41 C43 H43A 119.5 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O C28 1.222(3) .
N1 C28 1.364(4) .
N1 N2 1.384(3) .
N1 C15 1.487(4) .
C1 C14 1.414(4) .
C1 C2 1.428(4) .
C1 C6 1.436(4) .
N2 C17 1.284(4) .
C2 C3 1.353(4) .
C2 H2B 0.9300 .
C3 C4 1.413(5) .
C3 H3A 0.9300 .
C4 C5 1.338(5) .
C4 H4A 0.9300 .
C5 C6 1.433(5) .
C5 H5A 0.9300 .
C6 C7 1.378(4) .
C7 C8 1.381(4) .
C7 H7A 0.9300 .
C8 C9 1.427(4) .
C8 C13 1.442(4) .
C9 C10 1.340(5) .
C9 H9A 0.9300 .
C10 C11 1.411(5) .
C10 H10A 0.9300 .
C11 C12 1.351(4) .
C11 H11A 0.9300 .
C12 C13 1.425(4) .
C12 H12A 0.9300 .
C13 C14 1.412(4) .
C14 C15 1.532(4) .
C15 C16 1.534(4) .
C15 H15A 0.9800 .
C16 C17 1.505(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.463(4) .
C18 C27 1.376(4) .
C18 C19 1.430(4) .
C19 C20 1.342(4) .
C19 H19A 0.9300 .
C20 C21 1.422(5) .
C20 H20A 0.9300 .
C21 C22 1.412(4) .
C21 C26 1.416(4) .
C22 C23 1.361(5) .
C22 H22A 0.9300 .
C23 C24 1.394(5) .
C23 H23A 0.9300 .
C24 C25 1.348(4) .
C24 H24A 0.9300 .
C25 C26 1.412(4) .
C25 H25A 0.9300 .
C26 C27 1.414(4) .
C27 H27A 0.9300 .
C28 C29 1.502(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.464(7) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.380(7) .
C31 C33 1.403(7) 2_656
C32 C33 1.336(6) .
C32 H32A 0.9300 .
C33 C31 1.403(7) 2_656
C33 H33A 0.9300 .
C34 C35 1.517(6) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.378(5) .
C35 C37 1.392(5) .
C36 C37 1.378(5) 2_675
C36 H36A 0.9300 .
C37 C36 1.378(5) 2_675
C37 H37A 0.9300 .
N3 C38 1.139(5) .
N4 C40 1.147(4) .
C38 C39 1.430(5) .
C39 C41 1.369(4) .
C39 C40 1.419(5) .
C41 C43 1.440(4) 2_665
C41 C42 1.444(4) .
C42 C43 1.336(4) .
C42 H42A 0.9300 .
C43 C41 1.440(4) 2_665
C43 H43A 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
C28 N1 N2 C17 168.7(3) . .
C15 N1 N2 C17 0.8(3) . .
C14 C1 C2 C3 177.8(3) . .
C6 C1 C2 C3 -2.2(5) . .
C1 C2 C3 C4 0.1(6) . .
C2 C3 C4 C5 1.8(7) . .
C3 C4 C5 C6 -1.3(7) . .
C4 C5 C6 C7 179.3(4) . .
C4 C5 C6 C1 -0.8(6) . .
C14 C1 C6 C7 2.5(4) . .
C2 C1 C6 C7 -177.6(3) . .
C14 C1 C6 C5 -177.4(3) . .
C2 C1 C6 C5 2.5(4) . .
C5 C6 C7 C8 -179.9(3) . .
C1 C6 C7 C8 0.2(5) . .
C6 C7 C8 C9 177.6(3) . .
C6 C7 C8 C13 -1.0(5) . .
C7 C8 C9 C10 -179.3(3) . .
C13 C8 C9 C10 -0.7(5) . .
C8 C9 C10 C11 1.8(6) . .
C9 C10 C11 C12 -1.4(6) . .
C10 C11 C12 C13 -0.1(6) . .
C11 C12 C13 C14 179.7(3) . .
C11 C12 C13 C8 1.1(5) . .
C7 C8 C13 C14 -0.8(4) . .
C9 C8 C13 C14 -179.4(3) . .
C7 C8 C13 C12 177.9(3) . .
C9 C8 C13 C12 -0.7(4) . .
C12 C13 C14 C1 -175.2(3) . .
C8 C13 C14 C1 3.4(4) . .
C12 C13 C14 C15 9.3(4) . .
C8 C13 C14 C15 -172.1(3) . .
C2 C1 C14 C13 175.8(3) . .
C6 C1 C14 C13 -4.3(4) . .
C2 C1 C14 C15 -8.7(4) . .
C6 C1 C14 C15 171.2(3) . .
C28 N1 C15 C14 66.9(3) . .
N2 N1 C15 C14 -125.4(2) . .
C28 N1 C15 C16 -167.4(3) . .
N2 N1 C15 C16 0.3(3) . .
C13 C14 C15 N1 -118.3(3) . .
C1 C14 C15 N1 66.2(3) . .
C13 C14 C15 C16 124.2(3) . .
C1 C14 C15 C16 -51.3(4) . .
N1 C15 C16 C17 -1.1(3) . .
C14 C15 C16 C17 124.0(3) . .
N1 N2 C17 C18 174.6(2) . .
N1 N2 C17 C16 -1.6(3) . .
C15 C16 C17 N2 1.7(3) . .
C15 C16 C17 C18 -174.2(2) . .
N2 C17 C18 C27 -180.0(3) . .
C16 C17 C18 C27 -4.2(4) . .
N2 C17 C18 C19 -2.7(4) . .
C16 C17 C18 C19 173.0(3) . .
C27 C18 C19 C20 0.5(4) . .
C17 C18 C19 C20 -176.9(3) . .
C18 C19 C20 C21 -0.5(5) . .
C19 C20 C21 C22 -179.8(3) . .
C19 C20 C21 C26 0.6(5) . .
C26 C21 C22 C23 -0.3(5) . .
C20 C21 C22 C23 -179.8(3) . .
C21 C22 C23 C24 0.0(6) . .
C22 C23 C24 C25 0.1(6) . .
C23 C24 C25 C26 0.0(5) . .
C24 C25 C26 C27 -179.7(3) . .
C24 C25 C26 C21 -0.3(5) . .
C22 C21 C26 C25 0.4(4) . .
C20 C21 C26 C25 180.0(3) . .
C22 C21 C26 C27 179.8(3) . .
C20 C21 C26 C27 -0.6(4) . .
C19 C18 C27 C26 -0.5(4) . .
C17 C18 C27 C26 176.8(3) . .
C25 C26 C27 C18 180.0(3) . .
C21 C26 C27 C18 0.6(4) . .
N2 N1 C28 O -172.8(3) . .
C15 N1 C28 O -6.2(4) . .
N2 N1 C28 C29 6.3(4) . .
C15 N1 C28 C29 173.0(3) . .
C33 C31 C32 C33 0.4(7) 2_656 .
C30 C31 C32 C33 179.7(5) . .
C31 C32 C33 C31 -0.4(7) . 2_656
C37 C35 C36 C37 -0.2(6) . 2_675
C34 C35 C36 C37 -179.9(3) . 2_675
C36 C35 C37 C36 0.2(6) . 2_675
C34 C35 C37 C36 179.9(3) . 2_675
C40 C39 C41 C43 176.1(3) . 2_665
C38 C39 C41 C43 -2.7(5) . 2_665
C40 C39 C41 C42 -3.0(5) . .
C38 C39 C41 C42 178.1(3) . .
C39 C41 C42 C43 178.3(3) . .
C43 C41 C42 C43 -0.8(5) 2_665 .
C41 C42 C43 C41 0.9(5) . 2_665
