#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:42:03 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061831.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_7061831
loop_
_publ_author_name
'Wang, XinYe'
'Li, YiXiang'
'Wu, Yuan'
'Qin, Ke'
'Xu, DeFei'
'Wang, DongDong'
'Ma, HuiLi'
'Ning, ShuYa'
'Wu, ZhaoXin'
_publ_section_title
;
 A 2-phenylfuro[2,3-b]quinoxaline-triphenylamine-based emitter:
 photophysical properties and application in TADF-sensitized fluorescence
 OLEDs
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18854
_journal_page_last               18864
_journal_paper_doi               10.1039/D2NJ03508A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C34 H23 N3 O'
_chemical_formula_weight         489.55
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-08 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7387(5)
_cell_length_b                   9.5225(5)
_cell_length_c                   29.7220(16)
_cell_measurement_reflns_used    3179
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      25.6140
_cell_measurement_theta_min      2.2490
_cell_volume                     2473.3(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11425
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
;
 Flack x determined using 1248 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0446
_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)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    0.938
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                4049
_reflns_number_total             5441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03508a2.cif
_cod_data_source_block           3_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7061830--7061831.cif.'
_cod_database_code               7061831
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7183(2) 0.47019(15) 0.62741(5) 0.0377(4) Uani 1 1 d . . . . .
N1 N 0.6646(3) 0.77729(18) 0.37898(5) 0.0380(5) Uani 1 1 d . . . . .
N2 N 0.6236(2) 0.82074(18) 0.60113(5) 0.0308(5) Uani 1 1 d . . . . .
N3 N 0.6817(2) 0.6493(2) 0.67973(6) 0.0394(5) Uani 1 1 d . . . . .
C1 C 0.6386(3) 0.6825(2) 0.34264(7) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.5203(3) 0.5876(2) 0.34489(8) 0.0374(6) Uani 1 1 d . . . . .
H2 H 0.4547 0.5883 0.3695 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4984(3) 0.4909(3) 0.31058(9) 0.0471(7) Uani 1 1 d . . . . .
H3 H 0.4189 0.4261 0.3125 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5934(4) 0.4906(3) 0.27399(8) 0.0508(8) Uani 1 1 d . . . . .
H4 H 0.5796 0.4248 0.2512 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7089(4) 0.5874(3) 0.27090(8) 0.0521(8) Uani 1 1 d . . . . .
H5 H 0.7713 0.5887 0.2456 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7336(3) 0.6834(3) 0.30510(7) 0.0426(6) Uani 1 1 d . . . . .
H6 H 0.8132 0.7479 0.3030 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6871(3) 0.9224(2) 0.37090(7) 0.0323(6) Uani 1 1 d . . . . .
C8 C 0.6099(3) 0.9894(2) 0.33596(7) 0.0378(6) Uani 1 1 d . . . . .
H8 H 0.5419 0.9388 0.3182 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6336(3) 1.1298(3) 0.32757(7) 0.0406(6) Uani 1 1 d . . . . .
H9 H 0.5820 1.1730 0.3040 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7326(3) 1.2072(2) 0.35369(8) 0.0412(6) Uani 1 1 d . . . . .
H10 H 0.7483 1.3021 0.3478 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8080(3) 1.1423(2) 0.38856(8) 0.0447(7) Uani 1 1 d . . . . .
H11 H 0.8745 1.1940 0.4065 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7864(3) 1.0009(2) 0.39729(8) 0.0397(6) Uani 1 1 d . . . . .
H12 H 0.8385 0.9583 0.4209 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6623(3) 0.7244(2) 0.42386(7) 0.0291(5) Uani 1 1 d . . . . .
C14 C 0.7465(3) 0.6073(2) 0.43554(7) 0.0286(5) Uani 1 1 d . . . . .
H14 H 0.8020 0.5597 0.4136 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7491(3) 0.5602(2) 0.47962(7) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.8063 0.4812 0.4869 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6671(3) 0.6295(2) 0.51326(6) 0.0250(5) Uani 1 1 d . . . . .
C17 C 0.5804(3) 0.7463(3) 0.50070(7) 0.0308(5) Uani 1 1 d . . . . .
H17 H 0.5237 0.7937 0.5224 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5772(3) 0.7928(2) 0.45667(7) 0.0328(6) Uani 1 1 d . . . . .
H18 H 0.5178 0.8702 0.4490 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6749(3) 0.5903(2) 0.56152(7) 0.0274(5) Uani 1 1 d . . . . .
C20 C 0.7095(3) 0.4640(2) 0.58027(7) 0.0311(6) Uani 1 1 d . . . . .
C21 C 0.6852(3) 0.6061(2) 0.63863(7) 0.0330(6) Uani 1 1 d . . . . .
C22 C 0.6571(3) 0.6860(2) 0.59890(7) 0.0288(5) Uani 1 1 d . . . . .
C23 C 0.7393(3) 0.3239(2) 0.56223(7) 0.0308(5) Uani 1 1 d . . . . .
C24 C 0.6453(3) 0.2665(2) 0.52922(7) 0.0367(6) Uani 1 1 d . . . . .
H24 H 0.5620 0.3175 0.5186 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6746(3) 0.1349(3) 0.51208(9) 0.0456(7) Uani 1 1 d . . . . .
H25 H 0.6112 0.0973 0.4900 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7977(4) 0.0589(3) 0.52765(9) 0.0516(8) Uani 1 1 d . . . . .
H26 H 0.8167 -0.0305 0.5164 0.062 Uiso 1 1 calc R U . . .
C27 C 0.8925(4) 0.1153(3) 0.55985(9) 0.0535(8) Uani 1 1 d . . . . .
H27 H 0.9769 0.0646 0.5698 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8634(3) 0.2464(3) 0.57750(8) 0.0446(7) Uani 1 1 d . . . . .
H28 H 0.9270 0.2831 0.5997 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6183(3) 0.8744(3) 0.64408(7) 0.0340(6) Uani 1 1 d . . . . .
C30 C 0.6463(3) 0.7904(3) 0.68272(7) 0.0374(6) Uani 1 1 d . . . . .
C31 C 0.6391(3) 0.8535(3) 0.72566(8) 0.0477(7) Uani 1 1 d . . . . .
H31 H 0.6581 0.7999 0.7512 0.057 Uiso 1 1 calc R U . . .
C32 C 0.6047(3) 0.9917(3) 0.72999(9) 0.0545(8) Uani 1 1 d . . . . .
H32 H 0.5986 1.0315 0.7585 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5782(3) 1.0755(3) 0.69199(9) 0.0518(7) Uani 1 1 d . . . . .
H33 H 0.5557 1.1703 0.6955 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5851(3) 1.0185(3) 0.64972(8) 0.0422(6) Uani 1 1 d . . . . .
H34 H 0.5678 1.0749 0.6247 0.051 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
_geom_angle_publ_flag
C21 O1 C20 105.78(16) . . ?
C7 N1 C13 120.35(17) . . ?
C7 N1 C1 120.74(17) . . ?
C13 N1 C1 118.87(17) . . ?
C22 N2 C29 114.59(18) . . ?
C21 N3 C30 112.1(2) . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 N1 119.9(2) . . ?
C6 C1 N1 120.6(2) . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 118.5(2) . . ?
C12 C7 N1 121.1(2) . . ?
C8 C7 N1 120.4(2) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 119.20(18) . . ?
C14 C13 N1 120.85(19) . . ?
C18 C13 N1 119.93(19) . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 117.59(19) . . ?
C15 C16 C19 123.4(2) . . ?
C17 C16 C19 118.93(19) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C22 105.47(17) . . ?
C20 C19 C16 128.98(19) . . ?
C22 C19 C16 125.40(18) . . ?
C19 C20 O1 112.56(18) . . ?
C19 C20 C23 134.16(19) . . ?
O1 C20 C23 113.28(17) . . ?
N3 C21 O1 122.58(19) . . ?
N3 C21 C22 127.6(2) . . ?
O1 C21 C22 109.84(19) . . ?
N2 C22 C21 121.08(19) . . ?
N2 C22 C19 132.59(19) . . ?
C21 C22 C19 106.34(18) . . ?
C28 C23 C24 118.9(2) . . ?
C28 C23 C20 120.3(2) . . ?
C24 C23 C20 120.8(2) . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N2 C29 C34 118.6(2) . . ?
N2 C29 C30 122.3(2) . . ?
C34 C29 C30 119.1(2) . . ?
N3 C30 C31 118.8(2) . . ?
N3 C30 C29 122.3(2) . . ?
C31 C30 C29 118.9(2) . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
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
O1 C21 1.367(3) . ?
O1 C20 1.404(2) . ?
N1 C7 1.417(3) . ?
N1 C13 1.426(2) . ?
N1 C1 1.426(3) . ?
N2 C22 1.317(3) . ?
N2 C29 1.376(3) . ?
N3 C21 1.290(3) . ?
N3 C30 1.381(3) . ?
C1 C2 1.375(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.388(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.376(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.380(3) . ?
C13 C18 1.388(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(3) . ?
C16 C19 1.484(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.360(3) . ?
C19 C22 1.446(3) . ?
C20 C23 1.461(3) . ?
C21 C22 1.426(3) . ?
C23 C28 1.388(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.412(3) . ?
C29 C30 1.421(3) . ?
C30 C31 1.412(3) . ?
C31 C32 1.356(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(3) . ?
C33 H33 0.9300 . ?
C34 H34 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C2 -132.1(2) . . . . ?
C13 N1 C1 C2 45.8(3) . . . . ?
C7 N1 C1 C6 49.0(3) . . . . ?
C13 N1 C1 C6 -133.1(2) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
N1 C1 C2 C3 -177.1(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
N1 C1 C6 C5 178.0(2) . . . . ?
C13 N1 C7 C12 37.0(3) . . . . ?
C1 N1 C7 C12 -145.2(2) . . . . ?
C13 N1 C7 C8 -143.3(2) . . . . ?
C1 N1 C7 C8 34.5(3) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
N1 C7 C8 C9 -178.9(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
N1 C7 C12 C11 179.3(2) . . . . ?
C7 N1 C13 C14 -132.2(2) . . . . ?
C1 N1 C13 C14 50.0(3) . . . . ?
C7 N1 C13 C18 46.4(3) . . . . ?
C1 N1 C13 C18 -131.5(2) . . . . ?
C18 C13 C14 C15 -1.4(3) . . . . ?
N1 C13 C14 C15 177.1(2) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C14 C15 C16 C19 -175.2(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C19 C16 C17 C18 175.8(2) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C14 C13 C18 C17 1.8(3) . . . . ?
N1 C13 C18 C17 -176.8(2) . . . . ?
C15 C16 C19 C20 -25.8(4) . . . . ?
C17 C16 C19 C20 158.0(2) . . . . ?
C15 C16 C19 C22 149.3(2) . . . . ?
C17 C16 C19 C22 -27.0(3) . . . . ?
C22 C19 C20 O1 -1.0(3) . . . . ?
C16 C19 C20 O1 174.8(2) . . . . ?
C22 C19 C20 C23 179.0(3) . . . . ?
C16 C19 C20 C23 -5.2(5) . . . . ?
C21 O1 C20 C19 1.0(3) . . . . ?
C21 O1 C20 C23 -178.96(19) . . . . ?
C30 N3 C21 O1 179.8(2) . . . . ?
C30 N3 C21 C22 -0.2(4) . . . . ?
C20 O1 C21 N3 179.4(2) . . . . ?
C20 O1 C21 C22 -0.5(3) . . . . ?
C29 N2 C22 C21 -0.2(3) . . . . ?
C29 N2 C22 C19 -179.6(2) . . . . ?
N3 C21 C22 N2 0.4(4) . . . . ?
O1 C21 C22 N2 -179.6(2) . . . . ?
N3 C21 C22 C19 180.0(2) . . . . ?
O1 C21 C22 C19 0.0(3) . . . . ?
C20 C19 C22 N2 -179.9(3) . . . . ?
C16 C19 C22 N2 4.1(4) . . . . ?
C20 C19 C22 C21 0.6(2) . . . . ?
C16 C19 C22 C21 -175.4(2) . . . . ?
C19 C20 C23 C28 133.6(3) . . . . ?
O1 C20 C23 C28 -46.5(3) . . . . ?
C19 C20 C23 C24 -45.7(4) . . . . ?
O1 C20 C23 C24 134.2(2) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
C20 C23 C24 C25 179.5(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C25 C26 C27 C28 1.5(4) . . . . ?
C26 C27 C28 C23 -1.2(4) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C20 C23 C28 C27 -178.9(2) . . . . ?
C22 N2 C29 C34 179.2(2) . . . . ?
C22 N2 C29 C30 -0.2(3) . . . . ?
C21 N3 C30 C31 -179.6(2) . . . . ?
C21 N3 C30 C29 -0.2(4) . . . . ?
N2 C29 C30 N3 0.4(4) . . . . ?
C34 C29 C30 N3 -179.0(2) . . . . ?
N2 C29 C30 C31 179.8(2) . . . . ?
C34 C29 C30 C31 0.4(3) . . . . ?
N3 C30 C31 C32 -180.0(3) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
N2 C29 C34 C33 179.7(2) . . . . ?
C30 C29 C34 C33 -0.8(4) . . . . ?
