#------------------------------------------------------------------------------
#$Date: 2023-11-21 04:14:24 +0200 (Tue, 21 Nov 2023) $
#$Revision: 287699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/77/7247753.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_7247753
loop_
_publ_author_name
'Wu, Gui-Yuan'
'Zhu, Hui-Min'
'Li, Hao'
'Zhang, Kai'
'Zhang, Xianyi'
'Yan, Dong'
'Zhang, Xiu-Du'
'Lin, Lili'
'Lu, Zhou'
_publ_section_title
;
 The impact of aggregation of AIE and ACQ moiety-integrating material on
 the excited state dynamics
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              33911
_journal_page_last               33917
_journal_paper_doi               10.1039/D3RA06359C
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C39 H26 N4'
_chemical_formula_weight         550.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-26 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.365(3)
_cell_angle_beta                 92.745(4)
_cell_angle_gamma                102.252(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8042(4)
_cell_length_b                   9.4238(3)
_cell_length_c                   27.8269(10)
_cell_measurement_reflns_used    6588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1
_cell_measurement_theta_min      3.2
_cell_volume                     1741.41(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36302
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.054
_diffrn_reflns_theta_min         3.180
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.050
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.681
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     2706
_refine_ls_restrained_S_all      1.493
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1088
_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+0.2922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2845
_refine_ls_wR_factor_ref         0.2980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4717
_reflns_number_total             6583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra06359c2.cif
_cod_data_source_block           z_a_sq
_cod_database_code               7247753
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C40' C 0.2620(15) 0.3027(10) 0.8756(4) 0.0618(11) Uani 0.518(3) 1 d . U P A 2
N4 N 0.2950(5) 0.5703(3) 0.62955(11) 0.0429(7) Uani 1 1 d . . . B 4
N1 N 0.2226(4) 0.4417(3) 0.43640(11) 0.0405(7) Uani 1 1 d . . . B 4
N3 N 0.2320(4) 0.3354(3) 0.60719(11) 0.0426(7) Uani 1 1 d . . . B 4
H3A H 0.209499 0.242386 0.609196 0.051 Uiso 1 1 calc R U . B 4
N2 N 0.3063(4) 0.7376(3) 0.46463(11) 0.0413(7) Uani 1 1 d . . . B 4
C7 C 0.2830(5) 0.5645(4) 0.57985(13) 0.0389(7) Uani 1 1 d . U . B 4
C8 C 0.2830(5) 0.6330(3) 0.49774(13) 0.0384(7) Uani 1 1 d . U . B 4
C9 C 0.2421(5) 0.4799(3) 0.48341(13) 0.0380(7) Uani 1 1 d . U . B 4
C10 C 0.2415(5) 0.4141(3) 0.56548(13) 0.0369(7) Uani 1 1 d . U . B 4
C1 C 0.2860(5) 0.6979(4) 0.41806(13) 0.0411(8) Uani 1 1 d . U . B 4
C11 C 0.3022(5) 0.6724(4) 0.54686(13) 0.0413(8) Uani 1 1 d . U . B 4
H11 H 0.327378 0.769477 0.556586 0.050 Uiso 1 1 calc R U . B 4
C12 C 0.2206(5) 0.3712(4) 0.51831(13) 0.0399(8) Uani 1 1 d . U . B 4
H12 H 0.193032 0.273340 0.509513 0.048 Uiso 1 1 calc R U . B 4
C2 C 0.2431(5) 0.5466(4) 0.40369(13) 0.0416(8) Uani 1 1 d . U . B 4
C13 C 0.2645(5) 0.4316(4) 0.64425(14) 0.0425(8) Uani 1 1 d . U . B 4
C14 C 0.2685(6) 0.3916(4) 0.69436(14) 0.0450(8) Uani 1 1 d . U . B 4
C3 C 0.3093(6) 0.8047(4) 0.38183(14) 0.0469(8) Uani 1 1 d . U . B 4
H3 H 0.338890 0.902565 0.390602 0.056 Uiso 1 1 calc R U . B 4
C15 C 0.3444(6) 0.4953(4) 0.73031(14) 0.0497(9) Uani 1 1 d . U . B 4
H15 H 0.390272 0.591742 0.722052 0.060 Uiso 1 1 calc R U . B 4
C4 C 0.2235(6) 0.5113(4) 0.35361(14) 0.0474(9) Uani 1 1 d . U . B 4
H4 H 0.196106 0.414455 0.343559 0.057 Uiso 1 1 calc R U . B 4
C5 C 0.2441(6) 0.6164(4) 0.32078(14) 0.0504(9) Uani 1 1 d . U . B 4
H5 H 0.228874 0.591189 0.288248 0.060 Uiso 1 1 calc R U . B 4
C6 C 0.2888(6) 0.7657(4) 0.33473(15) 0.0510(9) Uani 1 1 d . U . B 4
H6 H 0.304110 0.836743 0.311354 0.061 Uiso 1 1 calc R U . B 4
C16 C 0.2039(6) 0.2463(4) 0.70811(16) 0.0546(9) Uani 1 1 d . U . B 4
H16 H 0.153644 0.175137 0.684741 0.065 Uiso 1 1 calc R U . B 4
C17 C 0.3522(7) 0.4567(5) 0.77764(16) 0.0603(9) Uani 1 1 d . U . B 4
H17 H 0.402195 0.527784 0.801036 0.072 Uiso 1 1 calc R U . B 4
C18 C 0.2867(7) 0.3126(5) 0.79155(17) 0.0664(10) Uani 1 1 d . U . B 4
C19 C 0.2139(7) 0.2087(5) 0.75504(17) 0.0641(10) Uani 1 1 d . U . B 4
H19 H 0.171643 0.111810 0.763189 0.077 Uiso 1 1 calc R U . B 4
C34 C 0.2910(15) 0.1595(10) 0.9224(3) 0.0611(12) Uani 0.482(3) 1 d . U P A 1
C35 C 0.0971(16) 0.1404(10) 0.9394(3) 0.0624(12) Uani 0.482(3) 1 d . U P A 1
H35 H -0.011845 0.147380 0.918695 0.075 Uiso 0.482(3) 1 calc R U P A 1
C36 C 0.2212(16) 0.0980(10) 1.0183(4) 0.0651(15) Uani 0.482(3) 1 d . U P A 1
H36 H 0.197604 0.081013 1.050602 0.078 Uiso 0.482(3) 1 calc R U P A 1
C37 C 0.4455(16) 0.1415(10) 0.9540(3) 0.0649(13) Uani 0.482(3) 1 d . U P A 1
H37 H 0.574464 0.150568 0.942992 0.078 Uiso 0.482(3) 1 calc R U P A 1
C38 C 0.4115(17) 0.1097(10) 1.0024(3) 0.0660(15) Uani 0.482(3) 1 d . U P A 1
H38 H 0.516398 0.096736 1.023396 0.079 Uiso 0.482(3) 1 calc R U P A 1
C39 C 0.0709(17) 0.1107(10) 0.9878(3) 0.0651(15) Uani 0.482(3) 1 d . U P A 1
H39 H -0.057672 0.099314 0.999175 0.078 Uiso 0.482(3) 1 calc R U P A 1
C40 C 0.3298(15) 0.1937(10) 0.8711(3) 0.0614(11) Uani 0.482(3) 1 d . U P A 1
C41 C 0.2764(16) 0.3073(11) 0.8498(4) 0.0603(12) Uani 0.482(3) 1 d . U P A 1
C22 C 0.1790(19) 0.4147(14) 0.8753(6) 0.0633(13) Uani 0.482(3) 1 d . U P A 1
C25 C -0.0060(18) 0.5833(9) 0.9300(4) 0.0753(17) Uani 0.482(3) 1 d . U P A 1
H25 H -0.066857 0.640816 0.949181 0.090 Uiso 0.482(3) 1 d R U P A 1
C26 C 0.1644(17) 0.5629(9) 0.9477(4) 0.0736(15) Uani 0.482(3) 1 d . U P A 1
H26 H 0.213922 0.605201 0.977355 0.088 Uiso 0.482(3) 1 calc R U P A 1
C27 C 0.2871(17) 0.4709(9) 0.9214(3) 0.0685(12) Uani 0.482(3) 1 d . U P A 1
H27 H 0.410443 0.453084 0.932542 0.082 Uiso 0.482(3) 1 calc R U P A 1
C24 C -0.1052(18) 0.5305(10) 0.8869(4) 0.0761(16) Uani 0.482(3) 1 d . U P A 1
H24 H -0.228479 0.549295 0.876134 0.091 Uiso 0.482(3) 1 calc R U P A 1
C23 C 0.0033(19) 0.4437(10) 0.8610(4) 0.0685(14) Uani 0.482(3) 1 d . U P A 1
H23 H -0.027584 0.395754 0.831418 0.082 Uiso 0.482(3) 1 d R U P A 1
C34' C 0.3347(14) 0.2716(10) 0.9251(3) 0.0608(11) Uani 0.518(3) 1 d . U P A 2
C35' C 0.2035(15) 0.2294(10) 0.9617(3) 0.0651(12) Uani 0.518(3) 1 d . U P A 2
H35' H 0.065480 0.215413 0.954993 0.078 Uiso 0.518(3) 1 calc R U P A 2
C36' C 0.4738(15) 0.2252(10) 1.0180(3) 0.0664(15) Uani 0.518(3) 1 d . U P A 2
H36' H 0.520109 0.208153 1.048954 0.080 Uiso 0.518(3) 1 calc R U P A 2
C37' C 0.5386(14) 0.2882(9) 0.9369(3) 0.0619(12) Uani 0.518(3) 1 d . U P A 2
H37' H 0.630073 0.313540 0.912983 0.074 Uiso 0.518(3) 1 calc R U P A 2
C39' C 0.2742(15) 0.2081(10) 1.0074(3) 0.0669(15) Uani 0.518(3) 1 d . U P A 2
H39' H 0.183701 0.181527 1.031400 0.080 Uiso 0.518(3) 1 calc R U P A 2
C38' C 0.6088(16) 0.2683(10) 0.9826(3) 0.0679(14) Uani 0.518(3) 1 d . U P A 2
H38' H 0.746557 0.283581 0.989917 0.081 Uiso 0.518(3) 1 calc R U P A 2
C41' C 0.3172(14) 0.2393(10) 0.8354(3) 0.0589(11) Uani 0.518(3) 1 d . U P A 2
C22' C 0.1321(18) 0.4128(15) 0.8754(5) 0.0622(13) Uani 0.518(3) 1 d . U P A 2
C23' C -0.0306(14) 0.4049(11) 0.8398(3) 0.0662(13) Uani 0.518(3) 1 d . U P A 2
H23' H -0.058163 0.326458 0.818289 0.079 Uiso 0.518(3) 1 d R U P A 2
C27' C 0.1657(15) 0.5218(9) 0.9080(3) 0.0650(13) Uani 0.518(3) 1 d . U P A 2
H27' H 0.269184 0.530537 0.931642 0.078 Uiso 0.518(3) 1 calc R U P A 2
C24' C -0.1445(14) 0.5069(10) 0.8401(3) 0.0723(15) Uani 0.518(3) 1 d . U P A 2
H24' H -0.249100 0.500152 0.816894 0.087 Uiso 0.518(3) 1 calc R U P A 2
C25' C -0.1136(14) 0.6180(10) 0.8726(3) 0.0709(16) Uani 0.518(3) 1 d . U P A 2
H25' H -0.188505 0.689562 0.874224 0.085 Uiso 0.518(3) 1 d R U P A 2
C26' C 0.0403(14) 0.6220(10) 0.9055(3) 0.0698(15) Uani 0.518(3) 1 d . U P A 2
H26' H 0.064915 0.697250 0.928279 0.084 Uiso 0.518(3) 1 calc R U P A 2
C28 C 0.4203(7) 0.0990(5) 0.84261(16) 0.0626(8) Uani 0.563(6) 1 d . U P A 1
C29 C 0.5804(7) 0.1108(5) 0.81445(17) 0.0663(8) Uani 0.563(6) 1 d . U P A 1
H29 H 0.629877 0.193172 0.796863 0.080 Uiso 0.563(6) 1 calc R U P A 1
C30 C 0.6699(16) -0.0214(10) 0.8144(4) 0.0671(14) Uani 0.563(6) 1 d . U P A 1
H30 H 0.778096 -0.028359 0.795970 0.080 Uiso 0.563(6) 1 calc R U P A 1
C31 C 0.3332(15) -0.0092(10) 0.8665(3) 0.0658(12) Uani 0.563(6) 1 d . U P A 1
H31 H 0.215808 -0.008003 0.882121 0.079 Uiso 0.563(6) 1 calc R U P A 1
C32 C 0.5833(15) -0.1290(9) 0.8426(3) 0.0673(14) Uani 0.563(6) 1 d . U P A 1
H32 H 0.640721 -0.210064 0.844731 0.081 Uiso 0.563(6) 1 calc R U P A 1
C33 C 0.4220(15) -0.1296(10) 0.8680(3) 0.0696(13) Uani 0.563(6) 1 d . U P A 1
H33 H 0.369408 -0.209265 0.886533 0.084 Uiso 0.563(6) 1 calc R U P A 1
C28' C 0.4203(7) 0.0990(5) 0.84261(16) 0.0626(8) Uani 0.437(6) 1 d . U P A 2
C29' C 0.5804(7) 0.1108(5) 0.81445(17) 0.0663(8) Uani 0.437(6) 1 d . U P A 2
H29' H 0.636109 0.206490 0.806967 0.080 Uiso 0.437(6) 1 calc R U P A 2
C31' C 0.360(2) -0.0591(14) 0.8529(5) 0.0650(13) Uani 0.437(6) 1 d . U P A 2
H31' H 0.263105 -0.086589 0.875530 0.078 Uiso 0.437(6) 1 calc R U P A 2
C30' C 0.676(2) 0.0161(14) 0.7950(5) 0.0658(15) Uani 0.437(6) 1 d . U P A 2
H30' H 0.791796 0.045992 0.778086 0.079 Uiso 0.437(6) 1 calc R U P A 2
C32' C 0.5919(18) -0.1303(13) 0.8018(4) 0.0693(15) Uani 0.437(6) 1 d . U P A 2
H32' H 0.641911 -0.201452 0.786050 0.083 Uiso 0.437(6) 1 calc R U P A 2
C33' C 0.436(2) -0.1693(13) 0.8315(4) 0.0695(15) Uani 0.437(6) 1 d . U P A 2
H33' H 0.381908 -0.266508 0.837279 0.083 Uiso 0.437(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 '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
C41' C40' C34' 122.2(9) . . ?
C41' C40' C22' 125.0(10) . . ?
C34' C40' C22' 112.7(9) . . ?
C13 N4 C7 106.4(3) . . ?
C2 N1 C9 118.6(3) . . ?
C13 N3 C10 107.1(3) . . ?
C13 N3 H3A 126.4 . . ?
C10 N3 H3A 126.4 . . ?
C1 N2 C8 118.4(3) . . ?
C11 C7 N4 131.0(3) . . ?
C11 C7 C10 121.6(3) . . ?
N4 C7 C10 107.4(3) . . ?
N2 C8 C11 119.3(3) . . ?
N2 C8 C9 120.9(3) . . ?
C11 C8 C9 119.8(3) . . ?
N1 C9 C12 119.5(3) . . ?
N1 C9 C8 120.0(3) . . ?
C12 C9 C8 120.5(3) . . ?
C12 C10 N3 131.4(3) . . ?
C12 C10 C7 122.0(3) . . ?
N3 C10 C7 106.6(3) . . ?
N2 C1 C3 120.3(3) . . ?
N2 C1 C2 120.9(3) . . ?
C3 C1 C2 118.7(3) . . ?
C7 C11 C8 118.2(3) . . ?
C7 C11 H11 120.9 . . ?
C8 C11 H11 120.9 . . ?
C10 C12 C9 117.7(3) . . ?
C10 C12 H12 121.1 . . ?
C9 C12 H12 121.1 . . ?
N1 C2 C4 120.6(3) . . ?
N1 C2 C1 121.1(3) . . ?
C4 C2 C1 118.3(3) . . ?
N4 C13 N3 112.5(3) . . ?
N4 C13 C14 123.4(3) . . ?
N3 C13 C14 124.1(3) . . ?
C15 C14 C16 118.1(4) . . ?
C15 C14 C13 120.8(3) . . ?
C16 C14 C13 121.1(4) . . ?
C6 C3 C1 120.8(4) . . ?
C6 C3 H3 119.6 . . ?
C1 C3 H3 119.6 . . ?
C17 C15 C14 120.7(4) . . ?
C17 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C5 C4 C2 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C2 C4 H4 119.7 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C3 C6 C5 120.2(4) . . ?
C3 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C19 C16 C14 120.8(4) . . ?
C19 C16 H16 119.6 . . ?
C14 C16 H16 119.6 . . ?
C15 C17 C18 121.5(4) . . ?
C15 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 117.4(4) . . ?
C16 C19 C18 121.5(4) . . ?
C16 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C37 C34 C35 118.5(9) . . ?
C37 C34 C40 120.3(9) . . ?
C35 C34 C40 121.2(9) . . ?
C39 C35 C34 118.5(10) . . ?
C39 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C39 C36 C38 120.2(9) . . ?
C39 C36 H36 119.9 . . ?
C38 C36 H36 119.9 . . ?
C34 C37 C38 121.0(10) . . ?
C34 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C36 C38 C37 119.0(10) . . ?
C36 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C36 C39 C35 122.8(10) . . ?
C36 C39 H39 118.6 . . ?
C35 C39 H39 118.6 . . ?
C41 C40 C28 118.3(9) . . ?
C41 C40 C34 122.0(9) . . ?
C28 C40 C34 119.6(8) . . ?
C40 C41 C22 123.9(10) . . ?
C23 C22 C27 122.8(13) . . ?
C23 C22 C41 123.7(14) . . ?
C27 C22 C41 113.1(11) . . ?
C26 C25 C24 128.1(12) . . ?
C26 C25 H25 114.1 . . ?
C24 C25 H25 117.7 . . ?
C25 C26 C27 121.8(10) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 109.6(11) . . ?
C22 C27 H27 125.2 . . ?
C26 C27 H27 125.2 . . ?
C25 C24 C23 112.1(12) . . ?
C25 C24 H24 123.9 . . ?
C23 C24 H24 123.9 . . ?
C22 C23 C24 125.5(13) . . ?
C22 C23 H23 104.2 . . ?
C24 C23 H23 130.3 . . ?
C37' C34' C35' 117.0(8) . . ?
C37' C34' C40' 120.8(8) . . ?
C35' C34' C40' 122.1(9) . . ?
C39' C35' C34' 121.1(9) . . ?
C39' C35' H35' 119.5 . . ?
C34' C35' H35' 119.5 . . ?
C39' C36' C38' 119.7(9) . . ?
C39' C36' H36' 120.2 . . ?
C38' C36' H36' 120.2 . . ?
C38' C37' C34' 121.7(9) . . ?
C38' C37' H37' 119.1 . . ?
C34' C37' H37' 119.1 . . ?
C36' C39' C35' 120.8(9) . . ?
C36' C39' H39' 119.6 . . ?
C35' C39' H39' 119.6 . . ?
C37' C38' C36' 119.6(10) . . ?
C37' C38' H38' 120.2 . . ?
C36' C38' H38' 120.2 . . ?
C40' C41' C28' 117.9(7) . . ?
C27' C22' C23' 118.4(12) . . ?
C27' C22' C40' 120.9(12) . . ?
C23' C22' C40' 120.7(12) . . ?
C24' C23' C22' 119.5(11) . . ?
C24' C23' H23' 122.2 . . ?
C22' C23' H23' 118.2 . . ?
C22' C27' C26' 118.1(11) . . ?
C22' C27' H27' 120.9 . . ?
C26' C27' H27' 120.9 . . ?
C25' C24' C23' 123.3(10) . . ?
C25' C24' H24' 118.4 . . ?
C23' C24' H24' 118.4 . . ?
C26' C25' C24' 115.7(10) . . ?
C26' C25' H25' 118.4 . . ?
C24' C25' H25' 126.0 . . ?
C25' C26' C27' 125.1(10) . . ?
C25' C26' H26' 117.5 . . ?
C27' C26' H26' 117.5 . . ?
C31 C28 C29 129.1(6) . . ?
C31 C28 C40 89.9(7) . . ?
C29 C28 C40 137.6(6) . . ?
C28 C29 C30 113.7(6) . . ?
C28 C29 H29 123.2 . . ?
C30 C29 H29 123.2 . . ?
C32 C30 C29 115.4(8) . . ?
C32 C30 H30 122.3 . . ?
C29 C30 H30 122.3 . . ?
C28 C31 C33 116.9(9) . . ?
C28 C31 H31 121.6 . . ?
C33 C31 H31 121.6 . . ?
C33 C32 C30 125.5(9) . . ?
C33 C32 H32 117.2 . . ?
C30 C32 H32 117.2 . . ?
C32 C33 C31 119.1(9) . . ?
C32 C33 H33 120.5 . . ?
C31 C33 H33 120.5 . . ?
C29' C28' C31' 105.0(6) . . ?
C29' C28' C41' 110.0(5) . . ?
C31' C28' C41' 139.2(7) . . ?
C30' C29' C28' 134.5(7) . . ?
C30' C29' H29' 112.7 . . ?
C28' C29' H29' 112.7 . . ?
C33' C31' C28' 125.6(11) . . ?
C33' C31' H31' 117.2 . . ?
C28' C31' H31' 117.2 . . ?
C29' C30' C32' 115.9(11) . . ?
C29' C30' H30' 122.0 . . ?
C32' C30' H30' 122.0 . . ?
C33' C32' C30' 120.1(11) . . ?
C33' C32' H32' 120.0 . . ?
C30' C32' H32' 120.0 . . ?
C32' C33' C31' 118.2(11) . . ?
C32' C33' H33' 120.9 . . ?
C31' C33' H33' 120.9 . . ?
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
C40' C41' 1.371(13) . ?
C40' C34' 1.493(13) . ?
C40' C22' 1.498(17) . ?
N4 C13 1.348(4) . ?
N4 C7 1.382(5) . ?
N1 C2 1.338(5) . ?
N1 C9 1.347(5) . ?
N3 C13 1.347(5) . ?
N3 C10 1.378(5) . ?
N3 H3A 0.8600 . ?
N2 C1 1.339(5) . ?
N2 C8 1.343(4) . ?
C7 C11 1.364(5) . ?
C7 C10 1.435(5) . ?
C8 C11 1.407(5) . ?
C8 C9 1.460(4) . ?
C9 C12 1.406(5) . ?
C10 C12 1.363(5) . ?
C1 C3 1.419(5) . ?
C1 C2 1.443(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C2 C4 1.424(5) . ?
C13 C14 1.447(5) . ?
C14 C15 1.395(6) . ?
C14 C16 1.408(5) . ?
C3 C6 1.352(5) . ?
C3 H3 0.9300 . ?
C15 C17 1.370(6) . ?
C15 H15 0.9300 . ?
C4 C5 1.342(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.422(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C16 C19 1.358(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.399(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(7) . ?
C19 H19 0.9300 . ?
C34 C37 1.376(14) . ?
C34 C35 1.398(13) . ?
C34 C40 1.490(13) . ?
C35 C39 1.389(13) . ?
C35 H35 0.9300 . ?
C36 C39 1.324(14) . ?
C36 C38 1.371(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.401(13) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.334(14) . ?
C40 C28 1.440(10) . ?
C41 C22 1.51(2) . ?
C22 C23 1.33(2) . ?
C22 C27 1.48(2) . ?
C25 C26 1.291(15) . ?
C25 C24 1.382(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.531(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C24 C23 1.426(16) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C34' C37' 1.385(12) . ?
C34' C35' 1.390(12) . ?
C35' C39' 1.369(12) . ?
C35' H35' 0.9300 . ?
C36' C39' 1.351(13) . ?
C36' C38' 1.382(13) . ?
C36' H36' 0.9300 . ?
C37' C38' 1.366(12) . ?
C37' H37' 0.9300 . ?
C39' H39' 0.9300 . ?
C38' H38' 0.9300 . ?
C41' C28' 1.632(11) . ?
C22' C27' 1.342(18) . ?
C22' C23' 1.439(18) . ?
C23' C24' 1.357(14) . ?
C23' H23' 0.9300 . ?
C27' C26' 1.400(14) . ?
C27' H27' 0.9300 . ?
C24' C25' 1.354(13) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.352(14) . ?
C25' H25' 0.9300 . ?
C26' H26' 0.9300 . ?
C28 C31 1.274(10) . ?
C28 C29 1.358(6) . ?
C29 C30 1.499(11) . ?
C29 H29 0.9300 . ?
C30 C32 1.339(13) . ?
C30 H30 0.9300 . ?
C31 C33 1.394(14) . ?
C31 H31 0.9300 . ?
C32 C33 1.333(13) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C28' C29' 1.358(6) . ?
C28' C31' 1.493(14) . ?
C29' C30' 1.336(13) . ?
C29' H29' 0.9300 . ?
C31' C33' 1.398(17) . ?
C31' H31' 0.9300 . ?
C30' C32' 1.395(17) . ?
C30' H30' 0.9300 . ?
C32' C33' 1.366(16) . ?
C32' H32' 0.9300 . ?
C33' H33' 0.9300 . ?
