#------------------------------------------------------------------------------
#$Date: 2022-02-04 22:05:58 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564427.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_1564427
loop_
_publ_author_name
'Han, Pengbo'
'Lin, Chengwei'
'Wang, Kaojin'
'Qiu, Yanping'
'Wu, Haozhong'
'Qin, Anjun'
'Ma, Dongge'
'Tang, Ben Zhong'
_publ_section_title
;
 Aggregation-induced emission luminogen with excellent triplet-triplet
 upconversion efficiency for highly efficient non-doped blue organic
 light-emitting diodes.
;
_journal_issue                   1
_journal_name_full               'Materials horizons'
_journal_page_first              376
_journal_page_last               382
_journal_paper_doi               10.1039/d1mh01129d
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C50 H34 N2'
_chemical_formula_sum            'C50 H34 N2'
_chemical_formula_weight         662.79
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-02 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.38(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.525(10)
_cell_length_b                   9.546(6)
_cell_length_c                   20.594(13)
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.85
_cell_volume                     3496(4)
_computing_cell_refinement       SAINT
_computing.data_collection       Bruker
_computing.data_reduction        SAINT
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27239
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.352
_diffrn_reflns_theta_min         2.290
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1860 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.9187.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+0.9002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5623
_reflns_number_total             7057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1mh01129d2.cif
_cod_data_source_block           200817_tpa_an_mphcz_0m
_cod_depositor_comments          'Adding full bibliography for 1564427.cif.'
_cod_database_code               1564427
_shelx_shelxl_version_number     2018/3
_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_max   0.993
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47),
  C48(H48), C49(H49), C50(H50)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
N1 N 0.07046(6) 0.18490(13) 0.46279(6) 0.0268(3) Uani 1 1 d . . . . .
N2 N 0.69390(6) 0.89642(13) 0.64530(7) 0.0313(3) Uani 1 1 d . . . . .
C1 C 0.05778(8) 0.05529(16) 0.42869(8) 0.0289(3) Uani 1 1 d . . . . .
C2 C 0.09285(9) -0.07220(18) 0.45354(9) 0.0386(4) Uani 1 1 d . . . . .
H2 H 0.130542 -0.082299 0.500649 0.046 Uiso 1 1 calc R . . . .
C3 C 0.07034(11) -0.1848(2) 0.40635(11) 0.0491(5) Uani 1 1 d . . . . .
H3 H 0.093246 -0.273720 0.421549 0.059 Uiso 1 1 calc R . . . .
C4 C 0.01446(11) -0.1697(2) 0.33674(11) 0.0521(5) Uani 1 1 d . . . . .
H4 H 0.000604 -0.248355 0.305693 0.063 Uiso 1 1 calc R . . . .
C5 C -0.02031(10) -0.0439(2) 0.31287(9) 0.0441(5) Uani 1 1 d . . . . .
H5 H -0.058074 -0.035011 0.265728 0.053 Uiso 1 1 calc R . . . .
C6 C 0.00047(8) 0.07137(18) 0.35882(8) 0.0333(4) Uani 1 1 d . . . . .
C7 C -0.02297(8) 0.21541(19) 0.35121(8) 0.0324(4) Uani 1 1 d . . . . .
C8 C 0.02151(7) 0.28266(17) 0.41621(7) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.01323(8) 0.42343(18) 0.42802(8) 0.0344(4) Uani 1 1 d . . . . .
H9 H 0.043959 0.467258 0.471848 0.041 Uiso 1 1 calc R . . . .
C10 C -0.04162(9) 0.4976(2) 0.37338(10) 0.0445(4) Uani 1 1 d . . . . .
H10 H -0.049435 0.593575 0.380433 0.053 Uiso 1 1 calc R . . . .
C11 C -0.08555(9) 0.4348(2) 0.30838(10) 0.0504(5) Uani 1 1 d . . . . .
H11 H -0.122224 0.488996 0.271775 0.060 Uiso 1 1 calc R . . . .
C12 C -0.07667(8) 0.2953(2) 0.29631(8) 0.0440(5) Uani 1 1 d . . . . .
H12 H -0.106384 0.253641 0.251554 0.053 Uiso 1 1 calc R . . . .
C13 C 0.12629(7) 0.21975(15) 0.53208(7) 0.0234(3) Uani 1 1 d . . . . .
C14 C 0.18171(7) 0.31667(15) 0.53731(7) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.183895 0.353320 0.495326 0.029 Uiso 1 1 calc R . . . .
C15 C 0.23410(7) 0.36003(15) 0.60430(7) 0.0229(3) Uani 1 1 d . . . . .
C16 C 0.22960(7) 0.30446(15) 0.66543(7) 0.0247(3) Uani 1 1 d . . . . .
H16 H 0.264023 0.334997 0.711212 0.030 Uiso 1 1 calc R . . . .
C17 C 0.17532(7) 0.20514(16) 0.65981(8) 0.0269(3) Uani 1 1 d . . . . .
H17 H 0.173678 0.166681 0.701691 0.032 Uiso 1 1 calc R . . . .
C18 C 0.12335(7) 0.16186(15) 0.59302(8) 0.0257(3) Uani 1 1 d . . . . .
H18 H 0.086359 0.093724 0.589042 0.031 Uiso 1 1 calc R . . . .
C19 C 0.29731(7) 0.45576(15) 0.60961(7) 0.0218(3) Uani 1 1 d . . . . .
C20 C 0.29535(7) 0.60005(15) 0.62250(7) 0.0215(3) Uani 1 1 d . . . . .
C21 C 0.23075(7) 0.66354(16) 0.62714(7) 0.0256(3) Uani 1 1 d . . . . .
H21 H 0.188995 0.606711 0.622370 0.031 Uiso 1 1 calc R . . . .
C22 C 0.22838(8) 0.80327(16) 0.63822(7) 0.0279(3) Uani 1 1 d . . . . .
H22 H 0.184735 0.843578 0.640067 0.034 Uiso 1 1 calc R . . . .
C23 C 0.29100(8) 0.88956(16) 0.64708(7) 0.0277(3) Uani 1 1 d . . . . .
H23 H 0.288882 0.987244 0.654868 0.033 Uiso 1 1 calc R . . . .
C24 C 0.35424(8) 0.83329(15) 0.64449(7) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.396127 0.892215 0.652313 0.030 Uiso 1 1 calc R . . . .
C25 C 0.35873(7) 0.68759(15) 0.63025(7) 0.0211(3) Uani 1 1 d . . . . .
C26 C 0.42141(7) 0.62946(15) 0.62206(7) 0.0216(3) Uani 1 1 d . . . . .
C27 C 0.42065(7) 0.48640(15) 0.60435(7) 0.0233(3) Uani 1 1 d . . . . .
C28 C 0.35926(7) 0.39764(15) 0.60008(7) 0.0230(3) Uani 1 1 d . . . . .
C29 C 0.36240(8) 0.25166(16) 0.58542(8) 0.0309(3) Uani 1 1 d . . . . .
H29 H 0.323326 0.191279 0.584487 0.037 Uiso 1 1 calc R . . . .
C30 C 0.42022(9) 0.19793(18) 0.57282(10) 0.0393(4) Uani 1 1 d . . . . .
H30 H 0.421533 0.100537 0.563925 0.047 Uiso 1 1 calc R . . . .
C31 C 0.47859(8) 0.28630(18) 0.57287(9) 0.0387(4) Uani 1 1 d . . . . .
H31 H 0.517626 0.248392 0.562019 0.046 Uiso 1 1 calc R . . . .
C32 C 0.47914(8) 0.42467(17) 0.58830(8) 0.0309(3) Uani 1 1 d . . . . .
H32 H 0.519000 0.482006 0.588511 0.037 Uiso 1 1 calc R . . . .
C33 C 0.48979(7) 0.71409(15) 0.63195(7) 0.0231(3) Uani 1 1 d . . . . .
C34 C 0.48944(7) 0.81802(15) 0.58403(7) 0.0263(3) Uani 1 1 d . . . . .
H34 H 0.442997 0.846040 0.547119 0.032 Uiso 1 1 calc R . . . .
C35 C 0.55599(8) 0.88158(16) 0.58928(8) 0.0284(3) Uani 1 1 d . . . . .
H35 H 0.554170 0.952107 0.556057 0.034 Uiso 1 1 calc R . . . .
C36 C 0.62509(7) 0.84252(15) 0.64282(8) 0.0258(3) Uani 1 1 d . . . . .
C37 C 0.62540(7) 0.74502(16) 0.69382(8) 0.0289(3) Uani 1 1 d . . . . .
H37 H 0.671351 0.722272 0.732827 0.035 Uiso 1 1 calc R . . . .
C38 C 0.55913(7) 0.68143(16) 0.68780(8) 0.0270(3) Uani 1 1 d . . . . .
H38 H 0.560773 0.614073 0.722368 0.032 Uiso 1 1 calc R . . . .
C39 C 0.69682(7) 1.03269(15) 0.61804(8) 0.0265(3) Uani 1 1 d . . . . .
C40 C 0.67121(8) 1.14819(16) 0.64269(8) 0.0318(3) Uani 1 1 d . . . . .
H40 H 0.651936 1.136413 0.677824 0.038 Uiso 1 1 calc R . . . .
C41 C 0.67376(8) 1.28069(17) 0.61601(9) 0.0355(4) Uani 1 1 d . . . . .
H41 H 0.656206 1.359313 0.633014 0.043 Uiso 1 1 calc R . . . .
C42 C 0.70195(8) 1.29919(17) 0.56439(8) 0.0338(4) Uani 1 1 d . . . . .
H42 H 0.702669 1.389723 0.545540 0.041 Uiso 1 1 calc R . . . .
C43 C 0.72889(8) 1.18448(17) 0.54081(8) 0.0324(3) Uani 1 1 d . . . . .
H43 H 0.749319 1.196913 0.506574 0.039 Uiso 1 1 calc R . . . .
C44 C 0.72615(8) 1.05187(17) 0.56692(8) 0.0303(3) Uani 1 1 d . . . . .
H44 H 0.744208 0.973606 0.550143 0.036 Uiso 1 1 calc R . . . .
C45 C 0.75864(8) 0.80898(16) 0.66480(8) 0.0282(3) Uani 1 1 d . . . . .
C46 C 0.82973(8) 0.86506(17) 0.70524(8) 0.0309(3) Uani 1 1 d . . . . .
H46 H 0.834303 0.960019 0.720249 0.037 Uiso 1 1 calc R . . . .
C47 C 0.89366(8) 0.78314(18) 0.72363(8) 0.0334(4) Uani 1 1 d . . . . .
H47 H 0.941740 0.822937 0.750457 0.040 Uiso 1 1 calc R . . . .
C48 C 0.88812(9) 0.64426(18) 0.70331(9) 0.0378(4) Uani 1 1 d . . . . .
H48 H 0.931950 0.588084 0.716320 0.045 Uiso 1 1 calc R . . . .
C49 C 0.81757(9) 0.58805(19) 0.66361(10) 0.0438(4) Uani 1 1 d . . . . .
H49 H 0.813239 0.492410 0.649729 0.053 Uiso 1 1 calc R . . . .
C50 C 0.75311(8) 0.66954(18) 0.64384(9) 0.0380(4) Uani 1 1 d . . . . .
H50 H 0.705264 0.629908 0.615997 0.046 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'
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
C1 N1 C8 108.57(12) . . ?
C1 N1 C13 127.75(12) . . ?
C8 N1 C13 123.59(13) . . ?
C36 N2 C39 120.47(12) . . ?
C36 N2 C45 120.88(13) . . ?
C45 N2 C39 117.97(11) . . ?
N1 C1 C6 108.45(14) . . ?
C2 C1 N1 129.44(14) . . ?
C2 C1 C6 122.10(15) . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 117.02(17) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.39(19) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.20(17) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.08(17) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 107.23(13) . . ?
C5 C6 C1 119.19(17) . . ?
C5 C6 C7 133.56(16) . . ?
C8 C7 C6 106.72(13) . . ?
C12 C7 C6 134.75(16) . . ?
C12 C7 C8 118.53(17) . . ?
N1 C8 C7 109.02(14) . . ?
C9 C8 N1 128.58(14) . . ?
C9 C8 C7 122.38(14) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.36(16) . . ?
C10 C9 H9 121.3 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.60(19) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.02(16) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.07(16) . . ?
C11 C12 H12 120.5 . . ?
C14 C13 N1 118.59(13) . . ?
C14 C13 C18 120.85(12) . . ?
C18 C13 N1 120.51(13) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.08(13) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 118.84(13) . . ?
C14 C15 C19 119.74(12) . . ?
C16 C15 C19 121.25(12) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.76(13) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.25(13) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.18(13) . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C15 121.59(12) . . ?
C20 C19 C28 120.08(12) . . ?
C28 C19 C15 118.32(13) . . ?
C19 C20 C21 121.23(12) . . ?
C19 C20 C25 119.87(12) . . ?
C21 C20 C25 118.90(13) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.15(13) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.24(13) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.64(14) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.48(13) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 117.51(12) . . ?
C26 C25 C20 120.18(13) . . ?
C26 C25 C24 122.29(12) . . ?
C25 C26 C33 122.49(13) . . ?
C27 C26 C25 119.50(12) . . ?
C27 C26 C33 118.01(12) . . ?
C26 C27 C28 120.29(12) . . ?
C26 C27 C32 122.04(13) . . ?
C32 C27 C28 117.65(14) . . ?
C19 C28 C27 119.86(13) . . ?
C19 C28 C29 121.58(13) . . ?
C29 C28 C27 118.56(13) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.24(14) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.41(15) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.53(14) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.44(14) . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C26 122.80(12) . . ?
C34 C33 C38 117.29(12) . . ?
C38 C33 C26 119.68(13) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 121.37(13) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.67(14) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 N2 121.57(13) . . ?
C35 C36 C37 118.24(13) . . ?
C37 C36 N2 120.17(12) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.55(13) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.2 . . ?
C37 C38 C33 121.66(14) . . ?
C37 C38 H38 119.2 . . ?
C40 C39 N2 120.01(14) . . ?
C40 C39 C44 119.37(14) . . ?
C44 C39 N2 120.61(13) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.06(15) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.45(15) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.53(15) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.32(15) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.25(14) . . ?
C43 C44 H44 119.9 . . ?
C46 C45 N2 119.35(14) . . ?
C50 C45 N2 121.78(13) . . ?
C50 C45 C46 118.86(14) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.49(15) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.63(14) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 118.98(15) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 120.99(17) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C49 120.03(15) . . ?
C45 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
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
N1 C1 1.394(2) . ?
N1 C8 1.3956(19) . ?
N1 C13 1.4321(18) . ?
N2 C36 1.4196(18) . ?
N2 C39 1.427(2) . ?
N2 C45 1.4272(19) . ?
C1 C2 1.387(2) . ?
C1 C6 1.420(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(2) . ?
C6 C7 1.437(3) . ?
C7 C8 1.414(2) . ?
C7 C12 1.407(2) . ?
C8 C9 1.387(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(2) . ?
C13 C18 1.394(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(2) . ?
C15 C16 1.402(2) . ?
C15 C19 1.5029(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(2) . ?
C19 C28 1.4162(19) . ?
C20 C21 1.4377(19) . ?
C20 C25 1.4464(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.357(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.422(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.432(2) . ?
C25 C26 1.4159(19) . ?
C26 C27 1.412(2) . ?
C26 C33 1.5006(19) . ?
C27 C28 1.4407(19) . ?
C27 C32 1.440(2) . ?
C28 C29 1.433(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.359(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.418(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(2) . ?
C33 C38 1.403(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(2) . ?
C36 C37 1.402(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(2) . ?
C39 C44 1.403(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(2) . ?
C45 C50 1.390(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(2) . ?
C50 H50 0.9500 . ?
