#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/42/7234250.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_7234250
loop_
_publ_author_name
'Lifang Zhao'
'Yiliu Lin'
'Tong Liu'
'Hongxiang Li'
'Yu Xiong'
'Wang Zhang Yuan'
'Herman H.-Y. Sung'
'Ian D. Williams'
'Yongming Zhang'
'Ben Zhong Tang'
_publ_section_title
;
 Rational bridging affording luminogen with AIE features and high field
 effect mobility
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4903
_journal_page_last               4909
_journal_paper_doi               10.1039/C5TC00633C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C74 H56 N4'
_chemical_formula_sum            'C74 H56 N4'
_chemical_formula_weight         1001.23
_chemical_name_common            4TPAE
_chemical_name_systematic
4,4',4'',4'''-(ethene-1,1,2,2-tetrayl)tetrakis(N,N-diphenylaniline)
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.179(17)
_cell_angle_beta                 95.469(14)
_cell_angle_gamma                108.415(19)
_cell_formula_units_Z            2
_cell_length_a                   10.6440(18)
_cell_length_b                   14.262(4)
_cell_length_c                   18.828(3)
_cell_measurement_reflns_used    697
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.703
_cell_measurement_theta_min      4.2551
_cell_volume                     2683.4(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
A short history of SHELX (Sheldrick, 2007)/Bruker
;
_diffrn_ambient_temperature      173.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega   46.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
2 omega -118.00  -55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  -50.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
3 omega   33.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   77.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
4 omega -112.00  -18.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000  125.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
5 omega  -68.00   17.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000   43.0000   87.0000 85

#__ type_ start__ end____ width___ exp.time_
6 omega -124.00  -25.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
-      -55.0000  -77.0000  120.0000 99

#__ type_ start__ end____ width___ exp.time_
7 omega  -82.00    0.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000   50.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
8 omega   88.00  174.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000  -60.0000 86

#__ type_ start__ end____ width___ exp.time_
9 omega   37.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
10 omega   44.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
11 omega   37.00   64.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
12 omega   47.00   74.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
13 omega   87.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   25.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
14 omega   37.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -90.0000 34

#__ type_ start__ end____ width___ exp.time_
15 omega   37.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
16 omega   42.00  107.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -90.0000   -7.0000 65

#__ type_ start__ end____ width___ exp.time_
17 omega   40.00   65.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000 -157.0000 25
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      -0.1392754
_diffrn_orient_matrix_UB_12      -0.0476696
_diffrn_orient_matrix_UB_13      -0.0431616
_diffrn_orient_matrix_UB_21      -0.0091425
_diffrn_orient_matrix_UB_22      0.10414
_diffrn_orient_matrix_UB_23      -0.0094322
_diffrn_orient_matrix_UB_31      0.0644902
_diffrn_orient_matrix_UB_32      0.0006088
_diffrn_orient_matrix_UB_33      -0.0698971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1467
_diffrn_reflns_av_sigmaI/netI    0.3245
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13790
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.78026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'solvent diffusion and evaporation'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         8815
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.2160
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc 
 [0.00000+1.00000exp(4.70(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0130P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                2351
_reflns_number_total             8815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4903.cif
_cod_data_source_block           1
_cod_original_cell_volume        2683.4(9)
_cod_database_code               7234250
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6185(5) 0.8963(3) 0.6946(3) 0.0398(12) Uani 1 1 d . . .
N2 N 0.1233(4) 0.4348(3) 0.8155(2) 0.0388(12) Uani 1 1 d . . .
N3 N 0.3630(5) 0.5790(3) 0.2010(2) 0.0363(11) Uani 1 1 d . . .
N4 N -0.0611(4) 0.1164(3) 0.3359(2) 0.0385(12) Uani 1 1 d . . .
C1 C 0.3005(5) 0.5568(3) 0.4996(3) 0.0262(11) Uani 1 1 d . . .
C2 C 0.2155(5) 0.4746(4) 0.5223(3) 0.0264(11) Uani 1 1 d . . .
C11 C 0.3873(5) 0.6449(4) 0.5496(3) 0.0317(12) Uani 1 1 d D . .
C12 C 0.4471(5) 0.6351(4) 0.6173(3) 0.0305(12) Uani 1 1 d D . .
H12 H 0.4349 0.5706 0.6315 0.037 Uiso 1 1 calc R . .
C13 C 0.5243(5) 0.7185(4) 0.6643(3) 0.0320(12) Uani 1 1 d D . .
H13 H 0.5649 0.7109 0.7097 0.038 Uiso 1 1 calc R . .
C14 C 0.5401(5) 0.8123(4) 0.6434(3) 0.0314(12) Uani 1 1 d D . .
C15 C 0.4881(6) 0.8239(4) 0.5766(3) 0.0419(14) Uani 1 1 d D . .
H15 H 0.5046 0.8884 0.5616 0.050 Uiso 1 1 calc R . .
C16 C 0.4102(5) 0.7397(4) 0.5302(3) 0.0355(13) Uani 1 1 d D . .
H16 H 0.3725 0.7482 0.4843 0.043 Uiso 1 1 calc R . .
C21 C 0.1894(4) 0.4657(4) 0.5984(3) 0.0268(11) Uani 1 1 d D . .
C22 C 0.1892(4) 0.3795(4) 0.6302(3) 0.0308(12) Uani 1 1 d D . .
H22 H 0.2025 0.3262 0.6021 0.037 Uiso 1 1 calc R . .
C23 C 0.1702(5) 0.3706(4) 0.7008(3) 0.0343(13) Uani 1 1 d D . .
H23 H 0.1735 0.3123 0.7214 0.041 Uiso 1 1 calc R . .
C24 C 0.1464(5) 0.4462(4) 0.7424(3) 0.0298(12) Uani 1 1 d D . .
C25 C 0.1421(5) 0.5299(4) 0.7125(3) 0.0303(12) Uani 1 1 d D . .
H25 H 0.1236 0.5810 0.7404 0.036 Uiso 1 1 calc R . .
C26 C 0.1649(4) 0.5410(4) 0.6409(3) 0.0284(11) Uani 1 1 d D . .
H26 H 0.1637 0.6002 0.6211 0.034 Uiso 1 1 calc R . .
C31 C 0.3147(5) 0.5654(4) 0.4218(3) 0.0297(12) Uani 1 1 d D . .
C32 C 0.4428(5) 0.5918(4) 0.3998(3) 0.0333(12) Uani 1 1 d D . .
H32 H 0.5194 0.6058 0.4342 0.040 Uiso 1 1 calc R . .
C33 C 0.4570(5) 0.5972(4) 0.3272(3) 0.0357(13) Uani 1 1 d D . .
H33 H 0.5436 0.6139 0.3126 0.043 Uiso 1 1 calc R . .
C34 C 0.3483(5) 0.5790(4) 0.2766(3) 0.0327(12) Uani 1 1 d D . .
C35 C 0.2223(5) 0.5543(4) 0.2980(3) 0.0318(12) Uani 1 1 d D . .
H35 H 0.1462 0.5408 0.2633 0.038 Uiso 1 1 calc R . .
C36 C 0.2062(5) 0.5491(4) 0.3708(3) 0.0334(12) Uani 1 1 d D . .
H36 H 0.1194 0.5342 0.3851 0.040 Uiso 1 1 calc R . .
C41 C 0.1441(5) 0.3809(3) 0.4730(3) 0.0269(11) Uani 1 1 d D . .
C42 C 0.0083(5) 0.3321(4) 0.4757(3) 0.0346(13) Uani 1 1 d D . .
H42 H -0.0378 0.3592 0.5080 0.041 Uiso 1 1 calc R . .
C43 C -0.0597(5) 0.2451(4) 0.4320(3) 0.0357(13) Uani 1 1 d D . .
H43 H -0.1522 0.2136 0.4339 0.043 Uiso 1 1 calc R . .
C44 C 0.0065(5) 0.2037(4) 0.3856(3) 0.0324(12) Uani 1 1 d D . .
C45 C 0.1436(5) 0.2509(4) 0.3821(3) 0.0336(12) Uani 1 1 d D . .
H45 H 0.1898 0.2239 0.3498 0.040 Uiso 1 1 calc R . .
C46 C 0.2098(5) 0.3383(3) 0.4275(3) 0.0336(12) Uani 1 1 d D . .
H46 H 0.3028 0.3693 0.4269 0.040 Uiso 1 1 calc R . .
C51 C 0.5830(6) 0.8990(4) 0.7650(3) 0.0399(14) Uani 1 1 d D . .
C52 C 0.4506(6) 0.8708(4) 0.7786(3) 0.0494(16) Uani 1 1 d D . .
H52 H 0.3808 0.8474 0.7397 0.059 Uiso 1 1 calc R . .
C53 C 0.4201(7) 0.8765(5) 0.8481(4) 0.063(2) Uani 1 1 d D . .
H53 H 0.3293 0.8566 0.8566 0.076 Uiso 1 1 calc R . .
C54 C 0.5185(8) 0.9102(4) 0.9049(4) 0.065(2) Uani 1 1 d D . .
H54 H 0.4963 0.9147 0.9524 0.077 Uiso 1 1 calc R . .
C55 C 0.6505(8) 0.9379(4) 0.8927(3) 0.061(2) Uani 1 1 d D . .
H55 H 0.7196 0.9610 0.9319 0.073 Uiso 1 1 calc R . .
C56 C 0.6824(6) 0.9320(4) 0.8227(3) 0.0465(15) Uani 1 1 d D . .
H56 H 0.7733 0.9509 0.8146 0.056 Uiso 1 1 calc R . .
C61 C 0.6813(5) 0.9899(4) 0.6691(3) 0.0371(14) Uani 1 1 d D . .
C62 C 0.6238(5) 1.0633(4) 0.6713(3) 0.0405(14) Uani 1 1 d D . .
H62 H 0.5402 1.0516 0.6890 0.049 Uiso 1 1 calc R . .
C63 C 0.6861(6) 1.1544(4) 0.6480(3) 0.0469(15) Uani 1 1 d D . .
H63 H 0.6463 1.2053 0.6509 0.056 Uiso 1 1 calc R . .
C64 C 0.8059(6) 1.1714(4) 0.6205(3) 0.0439(15) Uani 1 1 d D . .
H64 H 0.8474 1.2328 0.6027 0.053 Uiso 1 1 calc R . .
C65 C 0.8634(7) 1.0993(5) 0.6191(4) 0.0568(18) Uani 1 1 d D . .
H65 H 0.9461 1.1114 0.6002 0.068 Uiso 1 1 calc R . .
C66 C 0.8062(6) 1.0088(5) 0.6442(3) 0.0553(18) Uani 1 1 d D . .
H66 H 0.8503 0.9604 0.6446 0.066 Uiso 1 1 calc R . .
C71 C 0.1574(6) 0.5207(4) 0.8671(3) 0.0411(14) Uani 1 1 d D . .
C72 C 0.0576(7) 0.5338(4) 0.9057(4) 0.0587(18) Uani 1 1 d D . .
H72 H -0.0316 0.4902 0.8945 0.070 Uiso 1 1 calc R . .
C73 C 0.0892(10) 0.6101(5) 0.9597(4) 0.088(3) Uani 1 1 d D . .
H73 H 0.0216 0.6192 0.9862 0.106 Uiso 1 1 calc R . .
C74 C 0.2184(10) 0.6737(5) 0.9758(4) 0.083(3) Uani 1 1 d D . .
H74 H 0.2396 0.7258 1.0139 0.100 Uiso 1 1 calc R . .
C75 C 0.3170(8) 0.6622(5) 0.9370(4) 0.071(2) Uani 1 1 d D . .
H75 H 0.4055 0.7070 0.9479 0.086 Uiso 1 1 calc R . .
C76 C 0.2871(6) 0.5847(4) 0.8814(3) 0.0518(16) Uani 1 1 d D . .
H76 H 0.3543 0.5764 0.8543 0.062 Uiso 1 1 calc R . .
C81 C 0.0666(5) 0.3416(4) 0.8398(3) 0.0332(13) Uani 1 1 d D . .
C82 C 0.1077(5) 0.3247(4) 0.9080(3) 0.0393(14) Uani 1 1 d D . .
H82 H 0.1762 0.3760 0.9376 0.047 Uiso 1 1 calc R . .
C83 C 0.0516(6) 0.2356(4) 0.9341(3) 0.0466(15) Uani 1 1 d D . .
H83 H 0.0818 0.2252 0.9810 0.056 Uiso 1 1 calc R . .
C84 C -0.0495(6) 0.1607(4) 0.8915(3) 0.0456(15) Uani 1 1 d D . .
H84 H -0.0903 0.0993 0.9096 0.055 Uiso 1 1 calc R . .
C85 C -0.0902(6) 0.1756(4) 0.8234(3) 0.0438(15) Uani 1 1 d D . .
H85 H -0.1581 0.1237 0.7940 0.053 Uiso 1 1 calc R . .
C86 C -0.0336(5) 0.2657(4) 0.7962(3) 0.0415(14) Uani 1 1 d D . .
H86 H -0.0626 0.2755 0.7489 0.050 Uiso 1 1 calc R . .
C91 C 0.3520(5) 0.4889(4) 0.1599(3) 0.0350(13) Uani 1 1 d D . .
C92 C 0.3758(5) 0.4902(4) 0.0871(3) 0.0402(14) Uani 1 1 d D . .
H92 H 0.3978 0.5504 0.0653 0.048 Uiso 1 1 calc R . .
C93 C 0.3660(6) 0.4015(5) 0.0491(3) 0.0542(18) Uani 1 1 d D . .
H93 H 0.3821 0.4016 0.0003 0.065 Uiso 1 1 calc R . .
C94 C 0.3346(7) 0.3141(5) 0.0781(4) 0.064(2) Uani 1 1 d D . .
H94 H 0.3316 0.2547 0.0506 0.077 Uiso 1 1 calc R . .
C95 C 0.3066(6) 0.3129(5) 0.1487(4) 0.0608(19) Uani 1 1 d D . .
H95 H 0.2795 0.2515 0.1688 0.073 Uiso 1 1 calc R . .
C96 C 0.3179(6) 0.4004(4) 0.1901(3) 0.0468(16) Uani 1 1 d D . .
H96 H 0.3024 0.3994 0.2389 0.056 Uiso 1 1 calc R . .
C101 C 0.4396(6) 0.6723(4) 0.1800(3) 0.0361(13) Uani 1 1 d D . .
C102 C 0.3857(6) 0.7466(4) 0.1751(3) 0.0455(15) Uani 1 1 d D . .
H10 H 0.2979 0.7359 0.1870 0.055 Uiso 1 1 calc R . .
C103 C 0.4550(7) 0.8372(4) 0.1535(3) 0.0530(17) Uani 1 1 d D . .
H10A H 0.4141 0.8873 0.1498 0.064 Uiso 1 1 calc R . .
C104 C 0.5839(6) 0.8549(4) 0.1371(3) 0.0508(17) Uani 1 1 d D . .
H10B H 0.6323 0.9169 0.1221 0.061 Uiso 1 1 calc R . .
C105 C 0.6408(6) 0.7811(5) 0.1428(4) 0.0546(17) Uani 1 1 d D . .
H10C H 0.7297 0.7929 0.1323 0.066 Uiso 1 1 calc R . .
C106 C 0.5711(6) 0.6900(4) 0.1636(3) 0.0428(14) Uani 1 1 d D . .
H10D H 0.6115 0.6396 0.1668 0.051 Uiso 1 1 calc R . .
C111 C -0.0581(5) 0.1247(4) 0.2617(3) 0.0338(13) Uani 1 1 d D . .
C112 C -0.0526(6) 0.2126(4) 0.2361(4) 0.0539(18) Uani 1 1 d D . .
H11 H -0.0497 0.2676 0.2686 0.065 Uiso 1 1 calc R . .
C113 C -0.0513(6) 0.2238(5) 0.1638(4) 0.070(2) Uani 1 1 d D . .
H11A H -0.0469 0.2859 0.1471 0.084 Uiso 1 1 calc R . .
C114 C -0.0566(6) 0.1429(6) 0.1155(4) 0.068(2) Uani 1 1 d D . .
H11B H -0.0593 0.1486 0.0655 0.081 Uiso 1 1 calc R . .
C115 C -0.0579(7) 0.0560(6) 0.1411(4) 0.065(2) Uani 1 1 d D . .
H11C H -0.0587 0.0015 0.1086 0.078 Uiso 1 1 calc R . .
C116 C -0.0582(6) 0.0452(5) 0.2148(3) 0.0497(16) Uani 1 1 d D . .
H11D H -0.0586 -0.0158 0.2322 0.060 Uiso 1 1 calc R . .
C121 C -0.1444(5) 0.0299(4) 0.3620(3) 0.0361(14) Uani 1 1 d D . .
C122 C -0.2522(5) -0.0374(4) 0.3157(3) 0.0442(15) Uani 1 1 d D . .
H12A H -0.2730 -0.0234 0.2682 0.053 Uiso 1 1 calc R . .
C123 C -0.3275(6) -0.1249(4) 0.3406(3) 0.0446(15) Uani 1 1 d D . .
H12B H -0.3969 -0.1724 0.3088 0.054 Uiso 1 1 calc R . .
C124 C -0.3033(6) -0.1436(4) 0.4101(3) 0.0490(16) Uani 1 1 d D . .
H12C H -0.3558 -0.2034 0.4264 0.059 Uiso 1 1 calc R . .
C125 C -0.2039(6) -0.0763(4) 0.4555(4) 0.0577(18) Uani 1 1 d D . .
H12D H -0.1898 -0.0879 0.5042 0.069 Uiso 1 1 calc R . .
C126 C -0.1227(6) 0.0092(5) 0.4317(4) 0.0530(17) Uani 1 1 d D . .
H12E H -0.0513 0.0542 0.4638 0.064 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 0.0181 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
C1 C2 C21 124.0(4) . .
C1 C2 C41 122.7(5) . .
C2 C1 C11 123.3(5) . .
C2 C1 C31 121.9(4) . .
C11 C16 C15 121.6(5) . .
C12 C11 C1 122.3(5) . .
C13 C12 C11 121.5(5) . .
C13 C14 N1 116.7(5) . .
C14 C13 C12 118.7(5) . .
C14 C15 C16 119.6(5) . .
C15 C14 N1 122.3(5) . .
C15 C14 C13 121.0(5) . .
C16 C11 C1 120.1(5) . .
C16 C11 C12 117.6(5) . .
C21 C2 C41 113.2(5) . .
C21 C26 C25 120.5(5) . .
C22 C21 C2 120.2(5) . .
C22 C23 C24 120.3(5) . .
C23 C22 C21 121.6(5) . .
C23 C24 N2 119.7(5) . .
C24 N2 C71 119.9(5) . .
C24 C25 C26 120.7(5) . .
C25 C24 N2 120.8(5) . .
C25 C24 C23 119.5(5) . .
C26 C21 C2 122.4(5) . .
C26 C21 C22 117.3(5) . .
C31 C1 C11 114.8(5) . .
C31 C36 C35 120.7(5) . .
C32 C31 C1 119.3(5) . .
C33 C32 C31 119.7(5) . .
C33 C34 N3 120.9(5) . .
C33 C34 C35 119.3(5) . .
C34 C33 C32 121.3(5) . .
C34 C35 C36 120.3(5) . .
C35 C34 N3 119.7(5) . .
C36 C31 C1 122.1(5) . .
C36 C31 C32 118.7(5) . .
C41 C46 C45 122.0(5) . .
C42 C41 C2 119.5(5) . .
C42 C43 C44 120.2(5) . .
C43 C42 C41 121.0(5) . .
C43 C44 N4 122.6(5) . .
C43 C44 C45 120.1(4) . .
C45 C44 N4 117.2(5) . .
C46 C41 C2 122.0(5) . .
C46 C41 C42 118.4(4) . .
C46 C45 C44 118.3(5) . .
C51 N1 C14 117.6(5) . .
C51 N1 C61 116.9(4) . .
C51 C56 C55 120.7(6) . .
C52 C51 N1 122.3(6) . .
C53 C52 C51 120.5(6) . .
C53 C54 C55 119.5(7) . .
C54 C53 C52 120.9(7) . .
C54 C55 C56 119.9(7) . .
C56 C51 N1 119.4(6) . .
C56 C51 C52 118.4(6) . .
C61 N1 C14 119.2(5) . .
C61 C62 C63 120.8(6) . .
C62 C61 N1 120.9(5) . .
C62 C61 C66 119.2(6) . .
C64 C63 C62 120.1(6) . .
C64 C65 C66 122.3(6) . .
C65 C64 C63 119.1(6) . .
C65 C66 C61 118.5(6) . .
C66 C61 N1 119.8(5) . .
C71 C76 C75 118.4(6) . .
C72 C71 N2 117.9(6) . .
C72 C73 C74 120.4(7) . .
C73 C72 C71 119.5(7) . .
C73 C74 C75 120.4(6) . .
C74 C75 C76 120.3(7) . .
C76 C71 N2 120.9(5) . .
C76 C71 C72 121.1(6) . .
C81 N2 C24 122.8(4) . .
C81 N2 C71 117.3(5) . .
C82 C81 N2 120.0(5) . .
C82 C81 C86 119.2(6) . .
C82 C83 C84 119.7(6) . .
C83 C82 C81 121.4(6) . .
C84 C85 C86 121.1(6) . .
C85 C84 C83 119.7(6) . .
C85 C86 C81 118.9(6) . .
C86 C81 N2 120.8(5) . .
C91 N3 C34 119.5(5) . .
C91 N3 C101 120.4(5) . .
C91 C96 C95 119.5(6) . .
C92 C91 N3 119.4(5) . .
C93 C92 C91 117.9(6) . .
C93 C94 C95 118.9(6) . .
C94 C93 C92 122.9(7) . .
C96 C91 N3 120.5(5) . .
C96 C91 C92 120.1(5) . .
C96 C95 C94 120.7(7) . .
C101 N3 C34 115.2(4) . .
C101 C102 C103 122.0(6) . .
C102 C101 N3 119.9(5) . .
C102 C101 C106 118.3(6) . .
C102 C103 C104 119.9(6) . .
C104 C105 C106 121.3(6) . .
C105 C104 C103 118.8(6) . .
C105 C106 C101 119.7(6) . .
C106 C101 N3 121.7(5) . .
C111 N4 C44 118.2(5) . .
C111 N4 C121 122.0(4) . .
C111 C112 C113 121.6(7) . .
C111 C116 C115 119.1(7) . .
C112 C111 N4 119.7(5) . .
C112 C111 C116 119.5(6) . .
C112 C113 C114 119.4(7) . .
C114 C115 C116 121.2(7) . .
C115 C114 C113 119.1(7) . .
C116 C111 N4 120.9(6) . .
C121 N4 C44 119.0(5) . .
C121 C126 C125 120.8(6) . .
C122 C121 N4 119.5(5) . .
C123 C122 C121 118.9(6) . .
C124 C123 C122 121.2(6) . .
C124 C125 C126 120.9(7) . .
C125 C124 C123 119.6(6) . .
C126 C121 N4 122.0(5) . .
C126 C121 C122 118.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C14 1.452(6) .
N1 C51 1.414(7) .
N1 C61 1.432(7) .
N2 C24 1.432(7) .
N2 C71 1.433(7) .
N2 C81 1.405(7) .
N3 C34 1.447(6) .
N3 C91 1.417(6) .
N3 C101 1.430(7) .
N4 C44 1.443(6) .
N4 C111 1.412(7) .
N4 C121 1.425(7) .
C1 C2 1.361(7) .
C1 C11 1.500(6) .
C1 C31 1.497(7) .
C2 C21 1.493(7) .
C2 C41 1.505(6) .
C11 C12 1.406(7) .
C11 C16 1.379(7) .
C12 C13 1.401(7) .
C13 C14 1.386(7) .
C14 C15 1.368(8) .
C15 C16 1.405(7) .
C21 C22 1.405(7) .
C21 C26 1.397(6) .
C22 C23 1.373(7) .
C23 C24 1.390(6) .
C24 C25 1.368(7) .
C25 C26 1.404(7) .
C31 C32 1.407(7) .
C31 C36 1.378(7) .
C32 C33 1.393(7) .
C33 C34 1.370(7) .
C34 C35 1.383(7) .
C35 C36 1.400(7) .
C41 C42 1.400(6) .
C41 C46 1.378(6) .
C42 C43 1.382(7) .
C43 C44 1.383(7) .
C44 C45 1.411(7) .
C45 C46 1.399(7) .
C51 C52 1.392(7) .
C51 C56 1.383(8) .
C52 C53 1.383(9) .
C53 C54 1.365(9) .
C54 C55 1.382(9) .
C55 C56 1.394(8) .
C61 C62 1.369(7) .
C61 C66 1.404(7) .
C62 C63 1.383(8) .
C63 C64 1.380(7) .
C64 C65 1.352(8) .
C65 C66 1.382(8) .
C71 C72 1.394(8) .
C71 C76 1.381(7) .
C72 C73 1.368(9) .
C73 C74 1.378(11) .
C74 C75 1.378(10) .
C75 C76 1.401(8) .
C81 C82 1.379(7) .
C81 C86 1.399(7) .
C82 C83 1.371(8) .
C83 C84 1.388(8) .
C84 C85 1.367(8) .
C85 C86 1.393(8) .
C91 C92 1.417(8) .
C91 C96 1.380(8) .
C92 C93 1.376(7) .
C93 C94 1.355(9) .
C94 C95 1.390(9) .
C95 C96 1.388(7) .
C101 C102 1.360(7) .
C101 C106 1.409(7) .
C102 C103 1.383(8) .
C103 C104 1.384(8) .
C104 C105 1.375(8) .
C105 C106 1.382(8) .
C111 C112 1.362(8) .
C111 C116 1.385(7) .
C112 C113 1.382(9) .
C113 C114 1.399(10) .
C114 C115 1.358(10) .
C115 C116 1.408(9) .
C121 C122 1.411(7) .
C121 C126 1.380(8) .
C122 C123 1.395(8) .
C123 C124 1.372(9) .
C124 C125 1.355(8) .
C125 C126 1.387(8) .
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
N1 C14 C15 C16 -178.4(5) . . . .
N1 C51 C52 C53 -178.7(6) . . . .
N1 C51 C56 C55 178.4(5) . . . .
N1 C61 C62 C63 178.7(5) . . . .
N1 C61 C66 C65 179.2(5) . . . .
N2 C24 C25 C26 179.9(5) . . . .
N2 C71 C72 C73 174.3(6) . . . .
N2 C71 C76 C75 -174.2(6) . . . .
N2 C81 C82 C83 178.1(5) . . . .
N2 C81 C86 C85 -177.9(5) . . . .
N3 C34 C35 C36 176.8(5) . . . .
N3 C91 C92 C93 179.1(5) . . . .
N3 C91 C96 C95 179.5(5) . . . .
N3 C101 C102 C103 -178.5(5) . . . .
N3 C101 C106 C105 179.4(5) . . . .
N4 C44 C45 C46 177.0(5) . . . .
N4 C111 C112 C113 -179.1(6) . . . .
N4 C111 C116 C115 178.7(5) . . . .
N4 C121 C122 C123 175.9(5) . . . .
N4 C121 C126 C125 -178.9(6) . . . .
C1 C2 C21 C22 -133.9(5) . . . .
C1 C2 C21 C26 45.9(7) . . . .
C1 C2 C41 C42 -135.4(5) . . . .
C1 C2 C41 C46 47.9(7) . . . .
C1 C11 C12 C13 -177.8(5) . . . .
C1 C11 C16 C15 178.3(5) . . . .
C1 C31 C32 C33 178.2(5) . . . .
C1 C31 C36 C35 -177.7(5) . . . .
C2 C1 C11 C12 36.5(7) . . . .
C2 C1 C11 C16 -143.0(5) . . . .
C2 C1 C31 C32 -128.5(5) . . . .
C2 C1 C31 C36 52.0(7) . . . .
C2 C21 C22 C23 177.6(5) . . . .
C2 C21 C26 C25 -179.4(5) . . . .
C2 C41 C42 C43 -179.0(5) . . . .
C2 C41 C46 C45 179.5(5) . . . .
C11 C1 C2 C21 5.7(8) . . . .
C11 C1 C2 C41 -170.7(5) . . . .
C11 C1 C31 C32 51.1(7) . . . .
C11 C1 C31 C36 -128.4(5) . . . .
C11 C12 C13 C14 0.7(8) . . . .
C12 C11 C16 C15 -1.3(8) . . . .
C12 C13 C14 N1 178.7(5) . . . .
C12 C13 C14 C15 -3.7(8) . . . .
C13 C14 C15 C16 4.2(8) . . . .
C14 N1 C51 C52 -40.1(8) . . . .
C14 N1 C51 C56 140.8(5) . . . .
C14 N1 C61 C62 98.3(6) . . . .
C14 N1 C61 C66 -84.4(7) . . . .
C14 C15 C16 C11 -1.6(8) . . . .
C16 C11 C12 C13 1.7(8) . . . .
C21 C2 C41 C42 47.9(7) . . . .
C21 C2 C41 C46 -128.8(5) . . . .
C21 C22 C23 C24 2.0(7) . . . .
C22 C21 C26 C25 0.4(7) . . . .
C22 C23 C24 N2 178.4(5) . . . .
C22 C23 C24 C25 -0.1(7) . . . .
C23 C24 C25 C26 -1.6(7) . . . .
C24 N2 C71 C72 124.6(6) . . . .
C24 N2 C71 C76 -59.6(8) . . . .
C24 N2 C81 C82 145.1(5) . . . .
C24 N2 C81 C86 -36.3(8) . . . .
C24 C25 C26 C21 1.4(7) . . . .
C26 C21 C22 C23 -2.2(7) . . . .
C31 C1 C2 C21 -174.8(5) . . . .
C31 C1 C2 C41 8.8(7) . . . .
C31 C1 C11 C12 -143.1(5) . . . .
C31 C1 C11 C16 37.4(7) . . . .
C31 C32 C33 C34 1.1(8) . . . .
C32 C31 C36 C35 2.8(8) . . . .
C32 C33 C34 N3 -176.3(5) . . . .
C32 C33 C34 C35 -0.3(8) . . . .
C33 C34 C35 C36 0.7(7) . . . .
C34 N3 C91 C92 -175.5(5) . . . .
C34 N3 C91 C96 4.7(8) . . . .
C34 N3 C101 C102 -75.1(7) . . . .
C34 N3 C101 C106 105.1(6) . . . .
C34 C35 C36 C31 -2.0(8) . . . .
C36 C31 C32 C33 -2.3(7) . . . .
C41 C2 C21 C22 42.8(6) . . . .
C41 C2 C21 C26 -137.4(5) . . . .
C41 C42 C43 C44 1.2(9) . . . .
C42 C41 C46 C45 2.8(7) . . . .
C42 C43 C44 N4 -176.3(6) . . . .
C42 C43 C44 C45 -0.7(8) . . . .
C43 C44 C45 C46 1.2(8) . . . .
C44 N4 C111 C112 -31.0(8) . . . .
C44 N4 C111 C116 147.9(5) . . . .
C44 N4 C121 C122 152.6(5) . . . .
C44 N4 C121 C126 -27.8(8) . . . .
C44 C45 C46 C41 -2.3(8) . . . .
C46 C41 C42 C43 -2.2(8) . . . .
C51 N1 C14 C13 -52.3(7) . . . .
C51 N1 C14 C15 130.2(6) . . . .
C51 N1 C61 C62 -53.2(7) . . . .
C51 N1 C61 C66 124.1(6) . . . .
C51 C52 C53 C54 0.3(10) . . . .
C52 C51 C56 C55 -0.8(8) . . . .
C52 C53 C54 C55 -0.8(10) . . . .
C53 C54 C55 C56 0.5(10) . . . .
C54 C55 C56 C51 0.3(9) . . . .
C56 C51 C52 C53 0.5(8) . . . .
C61 N1 C14 C13 156.4(5) . . . .
C61 N1 C14 C15 -21.2(8) . . . .
C61 N1 C51 C52 111.9(6) . . . .
C61 N1 C51 C56 -67.2(7) . . . .
C61 C62 C63 C64 1.6(9) . . . .
C62 C61 C66 C65 -3.4(8) . . . .
C62 C63 C64 C65 -2.4(9) . . . .
C63 C64 C65 C66 0.2(10) . . . .
C64 C65 C66 C61 2.7(10) . . . .
C66 C61 C62 C63 1.3(8) . . . .
C71 N2 C24 C23 151.9(5) . . . .
C71 N2 C24 C25 -29.6(8) . . . .
C71 N2 C81 C82 -35.4(8) . . . .
C71 N2 C81 C86 143.2(5) . . . .
C71 C72 C73 C74 0.2(11) . . . .
C72 C71 C76 C75 1.4(9) . . . .
C72 C73 C74 C75 1.0(12) . . . .
C73 C74 C75 C76 -1.0(11) . . . .
C74 C75 C76 C71 -0.2(10) . . . .
C76 C71 C72 C73 -1.5(9) . . . .
C81 N2 C24 C23 -28.6(8) . . . .
C81 N2 C24 C25 149.8(5) . . . .
C81 N2 C71 C72 -54.9(7) . . . .
C81 N2 C71 C76 121.0(6) . . . .
C81 C82 C83 C84 -0.6(8) . . . .
C82 C81 C86 C85 0.8(8) . . . .
C82 C83 C84 C85 1.5(8) . . . .
C83 C84 C85 C86 -1.3(9) . . . .
C84 C85 C86 C81 0.1(9) . . . .
C86 C81 C82 C83 -0.5(8) . . . .
C91 N3 C34 C33 91.5(6) . . . .
C91 N3 C34 C35 -84.5(6) . . . .
C91 N3 C101 C102 129.9(5) . . . .
C91 N3 C101 C106 -49.9(7) . . . .
C91 C92 C93 C94 0.2(8) . . . .
C92 C91 C96 C95 -0.3(9) . . . .
C92 C93 C94 C95 2.1(10) . . . .
C93 C94 C95 C96 -3.5(11) . . . .
C94 C95 C96 C91 2.7(10) . . . .
C96 C91 C92 C93 -1.1(8) . . . .
C101 N3 C34 C33 -63.8(7) . . . .
C101 N3 C34 C35 120.2(5) . . . .
C101 N3 C91 C92 -21.6(7) . . . .
C101 N3 C91 C96 158.6(5) . . . .
C101 C102 C103 C104 -1.1(9) . . . .
C102 C101 C106 C105 -0.4(8) . . . .
C102 C103 C104 C105 0.0(10) . . . .
C103 C104 C105 C106 0.9(10) . . . .
C104 C105 C106 C101 -0.7(9) . . . .
C106 C101 C102 C103 1.3(8) . . . .
C111 N4 C44 C43 118.8(6) . . . .
C111 N4 C44 C45 -56.9(7) . . . .
C111 N4 C121 C122 -17.6(8) . . . .
C111 N4 C121 C126 162.0(5) . . . .
C111 C112 C113 C114 0.4(10) . . . .
C112 C111 C116 C115 -2.4(9) . . . .
C112 C113 C114 C115 -2.4(11) . . . .
C113 C114 C115 C116 2.0(11) . . . .
C114 C115 C116 C111 0.4(10) . . . .
C116 C111 C112 C113 2.0(9) . . . .
C121 N4 C44 C43 -51.8(8) . . . .
C121 N4 C44 C45 132.5(5) . . . .
C121 N4 C111 C112 139.3(5) . . . .
C121 N4 C111 C116 -41.9(8) . . . .
C121 C122 C123 C124 3.7(9) . . . .
C122 C121 C126 C125 0.7(8) . . . .
C122 C123 C124 C125 -0.4(10) . . . .
C123 C124 C125 C126 -2.8(10) . . . .
C124 C125 C126 C121 2.6(10) . . . .
C126 C121 C122 C123 -3.8(8) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 16159836
