#------------------------------------------------------------------------------
#$Date: 2024-09-06 05:10:23 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294646 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571771.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_1571771
loop_
_publ_author_name
'Wu, Yujie'
'Zhang, Jiasen'
'Li, Deli'
'Du, Songyu'
'Mu, Xilin'
'Liu, Chunyu'
'Fang, Kaibo'
'Feng, Tingting'
'Wang, Tao'
'Li, Wei'
'Ge, Ziyi'
_publ_section_title
;
 Optimizing the energy level alignment for achieving record-breaking
 efficiency in hot exciton deep red OLEDs.
;
_journal_issue                   16
_journal_name_full               'Materials horizons'
_journal_page_first              3928
_journal_page_last               3934
_journal_paper_doi               10.1039/d4mh00441h
_journal_volume                  11
_journal_year                    2024
_chemical_formula_sum            'C44 H32 N6'
_chemical_formula_weight         644.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9279(4)
_cell_length_b                   10.6851(4)
_cell_length_c                   35.7149(14)
_cell_measurement_temperature    100(2)
_cell_volume                     3398.0(2)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            28721
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0524P)²+1.8085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4321
_reflns_number_total             6933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4mh00441h1.cif
_cod_data_source_block           910a_0m
_cod_depositor_comments
'Adding full bibliography for 1571770--1571771.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571771
_shelx_shelxl_version_number     2019/2
_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   0.991
_shelx_estimated_absorpt_t_max   0.996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N4 N 0.2741(2) 0.58883(19) 0.50648(5) 0.0267(5) Uani 1 1 d . . . . .
N3 N 0.5232(2) 0.76151(19) 0.50888(5) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.5686(2) 0.66921(19) 0.44970(5) 0.0263(5) Uani 1 1 d . . . . .
N1 N 0.5775(3) 0.3007(2) 0.22620(5) 0.0375(6) Uani 1 1 d . . . . .
N6 N 0.4805(3) 0.9033(2) 0.59243(6) 0.0378(6) Uani 1 1 d . . . . .
N5 N 0.1195(3) 0.6696(2) 0.58761(6) 0.0428(6) Uani 1 1 d . . . . .
C5 C 0.4919(3) 0.6810(2) 0.48123(6) 0.0249(5) Uani 1 1 d . . . . .
C6 C 0.3700(3) 0.5941(2) 0.47957(6) 0.0245(5) Uani 1 1 d . . . . .
C7 C 0.3751(3) 0.5252(2) 0.44522(6) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.3045(3) 0.6704(2) 0.53479(6) 0.0267(6) Uani 1 1 d . . . . .
C13 C 0.7042(3) 0.7348(2) 0.44254(6) 0.0260(5) Uani 1 1 d . . . . .
C10 C 0.4507(3) 0.4372(2) 0.37534(6) 0.0271(6) Uani 1 1 d . . . . .
C12 C 0.2904(3) 0.4290(2) 0.42788(6) 0.0276(6) Uani 1 1 d . . . . .
H12 H 0.206756 0.394769 0.439310 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4250(3) 0.7535(2) 0.53608(6) 0.0271(6) Uani 1 1 d . . . . .
C9 C 0.5345(3) 0.5333(2) 0.39248(6) 0.0278(6) Uani 1 1 d . . . . .
H9 H 0.615744 0.569534 0.380558 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4975(3) 0.5754(2) 0.42730(6) 0.0258(5) Uani 1 1 d . . . . .
C11 C 0.3305(3) 0.3847(2) 0.39396(6) 0.0284(6) Uani 1 1 d . . . . .
H11 H 0.275907 0.316659 0.382566 0.034 Uiso 1 1 calc R U . . .
C16 C 0.9672(3) 0.8672(2) 0.43099(6) 0.0278(6) Uani 1 1 d . . . . .
C15 C 0.8333(3) 0.8942(2) 0.41039(7) 0.0337(6) Uani 1 1 d . . . . .
H15 H 0.831259 0.958910 0.392116 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4546(3) 0.8376(2) 0.56756(7) 0.0299(6) Uani 1 1 d . . . . .
C23 C 0.4845(3) 0.3921(2) 0.33739(6) 0.0291(6) Uani 1 1 d . . . . .
C1 C 0.2019(3) 0.6699(2) 0.56449(7) 0.0311(6) Uani 1 1 d . . . . .
C14 C 0.7021(3) 0.8288(2) 0.41589(7) 0.0331(6) Uani 1 1 d . . . . .
H14 H 0.611642 0.848494 0.401437 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5448(3) 0.3261(3) 0.26362(6) 0.0333(6) Uani 1 1 d . . . . .
C29 C 0.5343(3) 0.1902(3) 0.20690(7) 0.0349(6) Uani 1 1 d . . . . .
C24 C 0.6243(3) 0.4175(2) 0.32357(6) 0.0313(6) Uani 1 1 d . . . . .
H24 H 0.700103 0.457746 0.339275 0.038 Uiso 1 1 calc R U . . .
C18 C 0.8360(3) 0.7048(3) 0.46294(7) 0.0371(7) Uani 1 1 d . . . . .
H18 H 0.838062 0.639234 0.480942 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4985(3) 0.0808(3) 0.22558(7) 0.0359(7) Uani 1 1 d . . . . .
H34 H 0.495648 0.081713 0.252116 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4062(3) 0.2984(3) 0.27728(7) 0.0366(7) Uani 1 1 d . . . . .
H27 H 0.330797 0.257388 0.261624 0.044 Uiso 1 1 calc R U . . .
C19 C 1.1126(3) 0.9399(2) 0.42655(7) 0.0319(6) Uani 1 1 d . . . . .
C25 C 0.6530(3) 0.3847(2) 0.28741(7) 0.0338(6) Uani 1 1 d . . . . .
H25 H 0.748645 0.402494 0.278634 0.041 Uiso 1 1 calc R U . . .
C31 C 0.5041(3) 0.0767(3) 0.14847(7) 0.0393(7) Uani 1 1 d . . . . .
H31 H 0.505761 0.075584 0.121909 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5339(3) 0.1866(3) 0.16768(7) 0.0378(7) Uani 1 1 d . . . . .
H30 H 0.554389 0.260649 0.154231 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3786(3) 0.3307(3) 0.31375(6) 0.0345(6) Uani 1 1 d . . . . .
H28 H 0.284238 0.310162 0.322809 0.041 Uiso 1 1 calc R U . . .
C40 C 0.8189(3) 0.3577(3) 0.20079(7) 0.0372(7) Uani 1 1 d . . . . .
C35 C 0.6698(3) 0.3910(3) 0.20837(7) 0.0383(7) Uani 1 1 d . . . . .
C39 C 0.9068(3) 0.4495(3) 0.18257(7) 0.0373(7) Uani 1 1 d . . . . .
C41 C 0.8837(3) 0.2425(3) 0.21073(7) 0.0380(7) Uani 1 1 d . . . . .
H41 H 0.826661 0.181624 0.222876 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4670(3) -0.0287(3) 0.20606(7) 0.0398(7) Uani 1 1 d . . . . .
H33 H 0.441961 -0.102129 0.219237 0.048 Uiso 1 1 calc R U . . .
C32 C 0.4718(3) -0.0322(3) 0.16722(7) 0.0428(7) Uani 1 1 d . . . . .
H32 H 0.453207 -0.108077 0.153812 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9652(3) 0.7706(3) 0.45703(7) 0.0401(7) Uani 1 1 d . . . . .
H17 H 1.055757 0.749245 0.471221 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8422(4) 0.5690(3) 0.17425(7) 0.0430(7) Uani 1 1 d . . . . .
H38 H 0.899656 0.630208 0.162367 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6115(4) 0.5066(3) 0.20019(7) 0.0429(7) Uani 1 1 d . . . . .
H36 H 0.512054 0.526320 0.205986 0.051 Uiso 1 1 calc R U . . .
C37 C 0.7007(4) 0.5978(3) 0.18286(7) 0.0458(8) Uani 1 1 d . . . . .
H37 H 0.660899 0.678750 0.177358 0.055 Uiso 1 1 calc R U . . .
C44 C 1.0542(4) 0.4190(3) 0.17521(7) 0.0475(8) Uani 1 1 d . . . . .
H44 H 1.113287 0.478840 0.163241 0.057 Uiso 1 1 calc R U . . .
C42 C 1.0304(3) 0.2156(3) 0.20310(8) 0.0464(8) Uani 1 1 d . . . . .
H42 H 1.073782 0.137081 0.210139 0.056 Uiso 1 1 calc R U . . .
C43 C 1.1148(4) 0.3055(3) 0.18485(8) 0.0477(8) Uani 1 1 d . . . . .
H43 H 1.214711 0.286718 0.179217 0.057 Uiso 1 1 calc R U . . .
C21 C 1.0970(4) 1.0365(3) 0.39484(10) 0.0565(9) Uani 1 1 d . . . . .
H21A H 1.064253 0.994523 0.371250 0.085 Uiso 1 1 calc R U . . .
H21B H 1.194141 1.077080 0.392296 0.085 Uiso 1 1 calc R U . . .
H21C H 1.022553 1.099620 0.400676 0.085 Uiso 1 1 calc R U . . .
C22 C 1.2352(3) 0.8488(3) 0.41610(10) 0.0553(9) Uani 1 1 d . . . . .
H22A H 1.250745 0.785129 0.435743 0.083 Uiso 1 1 calc R U . . .
H22B H 1.329039 0.894774 0.413699 0.083 Uiso 1 1 calc R U . . .
H22C H 1.204363 0.808231 0.392164 0.083 Uiso 1 1 calc R U . . .
C20 C 1.1606(5) 1.0052(5) 0.46335(10) 0.0977(17) Uani 1 1 d . . . . .
H20A H 1.081428 1.062857 0.469968 0.147 Uiso 1 1 calc R U . . .
H20B H 1.253478 1.052084 0.460548 0.147 Uiso 1 1 calc R U . . .
H20C H 1.177973 0.942544 0.483247 0.147 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'
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
C6 N4 C2 114.1(2) . . ?
C5 N3 C3 112.4(2) . . ?
C5 N2 C8 107.58(19) . . ?
C5 N2 C13 125.5(2) . . ?
C8 N2 C13 126.74(18) . . ?
C29 N1 C26 123.8(2) . . ?
C29 N1 C35 119.28(19) . . ?
C26 N1 C35 116.8(2) . . ?
N3 C5 N2 125.7(2) . . ?
N3 C5 C6 124.9(2) . . ?
N2 C5 C6 109.4(2) . . ?
N4 C6 C5 121.6(2) . . ?
N4 C6 C7 131.1(2) . . ?
C5 C6 C7 107.29(19) . . ?
C12 C7 C8 119.4(2) . . ?
C12 C7 C6 135.1(2) . . ?
C8 C7 C6 105.5(2) . . ?
N4 C2 C3 123.4(2) . . ?
N4 C2 C1 116.3(2) . . ?
C3 C2 C1 120.3(2) . . ?
C18 C13 C14 120.1(2) . . ?
C18 C13 N2 119.4(2) . . ?
C14 C13 N2 120.5(2) . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 C23 120.2(2) . . ?
C11 C10 C23 120.6(2) . . ?
C11 C12 C7 118.6(2) . . ?
C11 C12 H12 120.7 . . ?
C7 C12 H12 120.7 . . ?
N3 C3 C2 123.6(2) . . ?
N3 C3 C4 115.2(2) . . ?
C2 C3 C4 121.2(2) . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C9 C8 N2 128.0(2) . . ?
C9 C8 C7 121.8(2) . . ?
N2 C8 C7 110.24(19) . . ?
C12 C11 C10 122.2(2) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C15 C16 C17 117.2(2) . . ?
C15 C16 C19 122.9(2) . . ?
C17 C16 C19 119.9(2) . . ?
C16 C15 C14 121.5(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N6 C4 C3 178.8(3) . . ?
C28 C23 C24 117.6(2) . . ?
C28 C23 C10 122.2(2) . . ?
C24 C23 C10 120.2(2) . . ?
N5 C1 C2 179.1(3) . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C25 C26 C27 118.5(2) . . ?
C25 C26 N1 118.8(2) . . ?
C27 C26 N1 122.6(2) . . ?
C34 C29 C30 118.1(3) . . ?
C34 C29 N1 122.2(2) . . ?
C30 C29 N1 119.6(2) . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C13 C18 C17 119.5(2) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C33 C34 C29 120.9(2) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C20 C19 C21 109.6(3) . . ?
C20 C19 C22 109.9(3) . . ?
C21 C19 C22 106.0(2) . . ?
C20 C19 C16 109.3(2) . . ?
C21 C19 C16 112.7(2) . . ?
C22 C19 C16 109.2(2) . . ?
C24 C25 C26 121.3(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C30 C31 C32 121.1(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C23 C28 C27 122.0(2) . . ?
C23 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C41 C40 C35 123.3(3) . . ?
C41 C40 C39 119.1(3) . . ?
C35 C40 C39 117.6(3) . . ?
C36 C35 C40 122.3(3) . . ?
C36 C35 N1 118.6(3) . . ?
C40 C35 N1 119.2(3) . . ?
C44 C39 C38 122.8(3) . . ?
C44 C39 C40 118.5(3) . . ?
C38 C39 C40 118.6(3) . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C31 C32 C33 118.8(3) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C18 C17 C16 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C37 C38 C39 121.7(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C43 C44 C39 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C41 C42 C43 119.6(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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
N4 C6 1.334(3) . ?
N4 C2 1.347(3) . ?
N3 C5 1.324(3) . ?
N3 C3 1.358(3) . ?
N2 C5 1.366(3) . ?
N2 C8 1.405(3) . ?
N2 C13 1.437(3) . ?
N1 C29 1.407(3) . ?
N1 C26 1.415(3) . ?
N1 C35 1.447(3) . ?
N6 C4 1.143(3) . ?
N5 C1 1.145(3) . ?
C5 C6 1.429(3) . ?
C6 C7 1.434(3) . ?
C7 C12 1.395(3) . ?
C7 C8 1.411(3) . ?
C2 C3 1.393(3) . ?
C2 C1 1.451(3) . ?
C13 C18 1.376(4) . ?
C13 C14 1.383(3) . ?
C10 C9 1.387(3) . ?
C10 C11 1.418(3) . ?
C10 C23 1.490(3) . ?
C12 C11 1.372(3) . ?
C12 H12 0.9500 . ?
C3 C4 1.448(3) . ?
C9 C8 1.385(3) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C16 C15 1.387(4) . ?
C16 C17 1.390(3) . ?
C16 C19 1.531(3) . ?
C15 C14 1.391(4) . ?
C15 H15 0.9500 . ?
C23 C28 1.386(4) . ?
C23 C24 1.401(4) . ?
C14 H14 0.9500 . ?
C26 C25 1.388(4) . ?
C26 C27 1.395(4) . ?
C29 C34 1.394(4) . ?
C29 C30 1.401(3) . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C18 C17 1.381(4) . ?
C18 H18 0.9500 . ?
C34 C33 1.381(4) . ?
C34 H34 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27 0.9500 . ?
C19 C20 1.522(4) . ?
C19 C21 1.531(4) . ?
C19 C22 1.531(4) . ?
C25 H25 0.9500 . ?
C31 C30 1.376(4) . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C40 C41 1.395(4) . ?
C40 C35 1.423(4) . ?
C40 C39 1.440(4) . ?
C35 C36 1.363(4) . ?
C39 C44 1.399(4) . ?
C39 C38 1.424(4) . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C33 C32 1.392(4) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C17 H17 0.9500 . ?
C38 C37 1.357(4) . ?
C38 H38 0.9500 . ?
C36 C37 1.428(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C44 C43 1.363(4) . ?
C44 H44 0.9500 . ?
C42 C43 1.409(4) . ?
C42 H42 0.9500 . ?
C43 H43 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 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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
C3 N3 C5 N2 178.5(2) . . . . ?
C3 N3 C5 C6 -0.4(3) . . . . ?
C8 N2 C5 N3 -178.8(2) . . . . ?
C13 N2 C5 N3 5.6(4) . . . . ?
C8 N2 C5 C6 0.2(3) . . . . ?
C13 N2 C5 C6 -175.4(2) . . . . ?
C2 N4 C6 C5 -0.9(3) . . . . ?
C2 N4 C6 C7 -179.1(2) . . . . ?
N3 C5 C6 N4 1.0(4) . . . . ?
N2 C5 C6 N4 -178.0(2) . . . . ?
N3 C5 C6 C7 179.7(2) . . . . ?
N2 C5 C6 C7 0.7(3) . . . . ?
N4 C6 C7 C12 -2.3(5) . . . . ?
C5 C6 C7 C12 179.3(3) . . . . ?
N4 C6 C7 C8 177.2(2) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C6 N4 C2 C3 0.2(3) . . . . ?
C6 N4 C2 C1 179.0(2) . . . . ?
C5 N2 C13 C18 70.3(3) . . . . ?
C8 N2 C13 C18 -104.5(3) . . . . ?
C5 N2 C13 C14 -108.6(3) . . . . ?
C8 N2 C13 C14 76.6(3) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C6 C7 C12 C11 -179.7(3) . . . . ?
C5 N3 C3 C2 -0.4(3) . . . . ?
C5 N3 C3 C4 178.9(2) . . . . ?
N4 C2 C3 N3 0.5(4) . . . . ?
C1 C2 C3 N3 -178.3(2) . . . . ?
N4 C2 C3 C4 -178.7(2) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C11 C10 C9 C8 -0.3(4) . . . . ?
C23 C10 C9 C8 178.2(2) . . . . ?
C10 C9 C8 N2 178.7(2) . . . . ?
C10 C9 C8 C7 -1.5(4) . . . . ?
C5 N2 C8 C9 178.7(2) . . . . ?
C13 N2 C8 C9 -5.7(4) . . . . ?
C5 N2 C8 C7 -1.1(3) . . . . ?
C13 N2 C8 C7 174.5(2) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
C6 C7 C8 C9 -178.3(2) . . . . ?
C12 C7 C8 N2 -179.0(2) . . . . ?
C6 C7 C8 N2 1.5(3) . . . . ?
C7 C12 C11 C10 -2.8(4) . . . . ?
C9 C10 C11 C12 2.5(4) . . . . ?
C23 C10 C11 C12 -176.0(2) . . . . ?
C17 C16 C15 C14 0.9(4) . . . . ?
C19 C16 C15 C14 -178.1(2) . . . . ?
C9 C10 C23 C28 -157.1(2) . . . . ?
C11 C10 C23 C28 21.3(4) . . . . ?
C9 C10 C23 C24 19.2(4) . . . . ?
C11 C10 C23 C24 -162.4(2) . . . . ?
C18 C13 C14 C15 -1.3(4) . . . . ?
N2 C13 C14 C15 177.6(2) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?
C29 N1 C26 C25 140.8(3) . . . . ?
C35 N1 C26 C25 -34.8(4) . . . . ?
C29 N1 C26 C27 -41.4(4) . . . . ?
C35 N1 C26 C27 143.1(3) . . . . ?
C26 N1 C29 C34 -20.8(4) . . . . ?
C35 N1 C29 C34 154.7(3) . . . . ?
C26 N1 C29 C30 162.5(2) . . . . ?
C35 N1 C29 C30 -22.0(4) . . . . ?
C28 C23 C24 C25 1.4(4) . . . . ?
C10 C23 C24 C25 -175.1(2) . . . . ?
C14 C13 C18 C17 1.1(4) . . . . ?
N2 C13 C18 C17 -177.7(2) . . . . ?
C30 C29 C34 C33 1.5(4) . . . . ?
N1 C29 C34 C33 -175.2(3) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
N1 C26 C27 C28 -177.1(3) . . . . ?
C15 C16 C19 C20 117.1(3) . . . . ?
C17 C16 C19 C20 -61.8(4) . . . . ?
C15 C16 C19 C21 -5.0(4) . . . . ?
C17 C16 C19 C21 176.0(3) . . . . ?
C15 C16 C19 C22 -122.6(3) . . . . ?
C17 C16 C19 C22 58.4(3) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C27 C26 C25 C24 -1.3(4) . . . . ?
N1 C26 C25 C24 176.6(2) . . . . ?
C32 C31 C30 C29 0.9(4) . . . . ?
C34 C29 C30 C31 -2.3(4) . . . . ?
N1 C29 C30 C31 174.6(2) . . . . ?
C24 C23 C28 C27 -2.0(4) . . . . ?
C10 C23 C28 C27 174.4(2) . . . . ?
C26 C27 C28 C23 0.9(4) . . . . ?
C41 C40 C35 C36 176.5(2) . . . . ?
C39 C40 C35 C36 -2.3(4) . . . . ?
C41 C40 C35 N1 -2.0(4) . . . . ?
C39 C40 C35 N1 179.2(2) . . . . ?
C29 N1 C35 C36 115.9(3) . . . . ?
C26 N1 C35 C36 -68.4(3) . . . . ?
C29 N1 C35 C40 -65.6(3) . . . . ?
C26 N1 C35 C40 110.1(3) . . . . ?
C41 C40 C39 C44 0.5(4) . . . . ?
C35 C40 C39 C44 179.3(2) . . . . ?
C41 C40 C39 C38 -176.9(2) . . . . ?
C35 C40 C39 C38 2.0(4) . . . . ?
C35 C40 C41 C42 -179.1(3) . . . . ?
C39 C40 C41 C42 -0.3(4) . . . . ?
C29 C34 C33 C32 0.6(4) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C34 C33 C32 C31 -1.9(4) . . . . ?
C13 C18 C17 C16 0.0(4) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C19 C16 C17 C18 178.0(2) . . . . ?
C44 C39 C38 C37 -177.6(3) . . . . ?
C40 C39 C38 C37 -0.4(4) . . . . ?
C40 C35 C36 C37 1.0(4) . . . . ?
N1 C35 C36 C37 179.5(2) . . . . ?
C39 C38 C37 C36 -1.0(4) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C38 C39 C44 C43 177.4(2) . . . . ?
C40 C39 C44 C43 0.1(4) . . . . ?
C40 C41 C42 C43 -0.4(4) . . . . ?
C39 C44 C43 C42 -0.9(4) . . . . ?
C41 C42 C43 C44 1.1(4) . . . . ?
