#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/37/7233719.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_7233719
loop_
_publ_author_name
'Carrie Y. K. Chan'
'Jacky W. Y. Lam'
'Zujin Zhao'
'Shuming Chen'
'Ping Lu'
'Herman H. Y. Sung'
'Hoi Sing Kwok'
'Yuguang Ma'
'Ian D. Williams'
'Ben Zhong Tang'
_publ_section_title
;
 Aggregation-induced emission, mechanochromism and blue
 electroluminescence of carbazole and triphenylamine-substituted ethenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4320
_journal_page_last               4327
_journal_paper_doi               10.1039/C4TC00097H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C32 H23 N'
_chemical_formula_weight         421.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.293(6)
_cell_angle_beta                 107.582(7)
_cell_angle_gamma                112.892(8)
_cell_formula_units_Z            4
_cell_length_a                   12.7827(12)
_cell_length_b                   12.9142(10)
_cell_length_c                   16.2498(11)
_cell_measurement_reflns_used    3793
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.53
_cell_measurement_theta_min      2.89
_cell_volume                     2317.6(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13991
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0447
_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 w=1/[σ²(Fo²)+(0.0150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                4914
_reflns_number_total             8118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2317.6(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233719
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.40425(14) 0.09445(12) 0.30379(10) 0.0336(4) Uani 1 1 d . . .
C1 C 0.32244(17) 0.00853(15) 0.33455(12) 0.0322(4) Uani 1 1 d . . .
C2 C 0.25393(17) 0.03592(15) 0.37325(12) 0.0328(4) Uani 1 1 d . . .
C11 C 0.32304(17) -0.10544(15) 0.32054(12) 0.0325(4) Uani 1 1 d . . .
C12 C 0.43015(18) -0.11408(16) 0.32617(13) 0.0391(5) Uani 1 1 d . . .
H12A H 0.5033 -0.0468 0.3412 0.047 Uiso 1 1 calc R . .
C13 C 0.4311(2) -0.21947(18) 0.31009(14) 0.0456(5) Uani 1 1 d . . .
H13A H 0.5051 -0.2245 0.3156 0.055 Uiso 1 1 calc R . .
C14 C 0.3243(2) -0.31799(17) 0.28587(14) 0.0461(5) Uani 1 1 d . . .
H14A H 0.3250 -0.3904 0.2744 0.055 Uiso 1 1 calc R . .
C15 C 0.2173(2) -0.31097(16) 0.27841(13) 0.0441(5) Uani 1 1 d . . .
H15A H 0.1440 -0.3785 0.2616 0.053 Uiso 1 1 calc R . .
C16 C 0.21632(18) -0.20505(15) 0.29549(12) 0.0375(5) Uani 1 1 d . . .
H16A H 0.1421 -0.2006 0.2900 0.045 Uiso 1 1 calc R . .
C21 C 0.19608(17) -0.03671(15) 0.43086(12) 0.0335(4) Uani 1 1 d . . .
C22 C 0.26080(19) -0.08169(16) 0.49299(13) 0.0396(5) Uani 1 1 d . . .
H22A H 0.3407 -0.0690 0.4969 0.048 Uiso 1 1 calc R . .
C23 C 0.2094(2) -0.14442(17) 0.54863(14) 0.0470(5) Uani 1 1 d . . .
H23A H 0.2545 -0.1736 0.5912 0.056 Uiso 1 1 calc R . .
C24 C 0.0930(2) -0.16479(17) 0.54251(14) 0.0462(5) Uani 1 1 d . . .
H24A H 0.0577 -0.2085 0.5805 0.055 Uiso 1 1 calc R . .
C25 C 0.02798(19) -0.12186(16) 0.48137(14) 0.0425(5) Uani 1 1 d . . .
H25A H -0.0525 -0.1364 0.4768 0.051 Uiso 1 1 calc R . .
C26 C 0.07986(18) -0.05717(16) 0.42622(13) 0.0378(5) Uani 1 1 d . . .
H26A H 0.0349 -0.0266 0.3848 0.045 Uiso 1 1 calc R . .
C31 C 0.23747(17) 0.14313(15) 0.36400(13) 0.0340(4) Uani 1 1 d . . .
C32 C 0.24573(18) 0.21181(16) 0.43666(14) 0.0419(5) Uani 1 1 d . . .
H32A H 0.2637 0.1907 0.4929 0.050 Uiso 1 1 calc R . .
C33 C 0.2277(2) 0.31121(17) 0.42679(15) 0.0502(6) Uani 1 1 d . . .
H33A H 0.2340 0.3578 0.4764 0.060 Uiso 1 1 calc R . .
C34 C 0.20091(19) 0.34187(17) 0.34598(16) 0.0491(6) Uani 1 1 d . . .
H34A H 0.1890 0.4097 0.3397 0.059 Uiso 1 1 calc R . .
C35 C 0.19125(19) 0.27439(17) 0.27371(15) 0.0455(5) Uani 1 1 d . . .
H35A H 0.1727 0.2958 0.2177 0.055 Uiso 1 1 calc R . .
C36 C 0.20848(18) 0.17545(16) 0.28264(13) 0.0397(5) Uani 1 1 d . . .
H36A H 0.2003 0.1289 0.2323 0.048 Uiso 1 1 calc R . .
C41 C 0.50267(17) 0.19464(14) 0.35698(12) 0.0326(4) Uani 1 1 d . . .
C42 C 0.53636(18) 0.23458(16) 0.44595(13) 0.0383(5) Uani 1 1 d . . .
H42A H 0.4903 0.1951 0.4802 0.046 Uiso 1 1 calc R . .
C43 C 0.64110(19) 0.33551(17) 0.48248(14) 0.0445(5) Uani 1 1 d . . .
H43A H 0.6671 0.3654 0.5431 0.053 Uiso 1 1 calc R . .
C44 C 0.70799(19) 0.39312(16) 0.43275(14) 0.0426(5) Uani 1 1 d . . .
H44A H 0.7789 0.4616 0.4599 0.051 Uiso 1 1 calc R . .
C45 C 0.67395(17) 0.35327(15) 0.34464(13) 0.0375(5) Uani 1 1 d . . .
H45A H 0.7200 0.3941 0.3108 0.045 Uiso 1 1 calc R . .
C46 C 0.57041(17) 0.25168(15) 0.30596(12) 0.0325(4) Uani 1 1 d . . .
C47 C 0.51195(17) 0.18505(15) 0.21812(13) 0.0326(4) Uani 1 1 d . . .
C48 C 0.53560(19) 0.19878(16) 0.14046(13) 0.0395(5) Uani 1 1 d . . .
H48A H 0.6026 0.2638 0.1382 0.047 Uiso 1 1 calc R . .
C49 C 0.45987(19) 0.11609(17) 0.06612(13) 0.0440(5) Uani 1 1 d . . .
H49A H 0.4761 0.1242 0.0128 0.053 Uiso 1 1 calc R . .
C50 C 0.3601(2) 0.02113(16) 0.06859(13) 0.0432(5) Uani 1 1 d . . .
H50A H 0.3089 -0.0339 0.0166 0.052 Uiso 1 1 calc R . .
C51 C 0.33426(18) 0.00546(16) 0.14541(13) 0.0389(5) Uani 1 1 d . . .
H51A H 0.2666 -0.0593 0.1471 0.047 Uiso 1 1 calc R . .
C52 C 0.41124(17) 0.08817(15) 0.21967(13) 0.0338(4) Uani 1 1 d . . .
N1A N 0.80762(14) 0.57954(12) 0.14993(10) 0.0354(4) Uani 1 1 d . . .
C1A C 0.79862(18) 0.68618(15) 0.14007(13) 0.0355(5) Uani 1 1 d . . .
C2A C 0.73703(17) 0.71865(15) 0.18151(12) 0.0340(4) Uani 1 1 d . . .
C11A C 0.86080(17) 0.74892(15) 0.08068(12) 0.0351(4) Uani 1 1 d . . .
C12A C 0.8087(2) 0.80492(16) 0.02084(13) 0.0437(5) Uani 1 1 d . . .
H12B H 0.7349 0.8073 0.0196 0.052 Uiso 1 1 calc R . .
C13A C 0.8644(2) 0.85679(19) -0.03644(15) 0.0552(6) Uani 1 1 d . . .
H13B H 0.8291 0.8956 -0.0764 0.066 Uiso 1 1 calc R . .
C14A C 0.9692(2) 0.85302(19) -0.03639(15) 0.0557(6) Uani 1 1 d . . .
H14B H 1.0068 0.8895 -0.0760 0.067 Uiso 1 1 calc R . .
C15A C 1.0211(2) 0.79657(19) 0.02079(15) 0.0508(6) Uani 1 1 d . . .
H15B H 1.0937 0.7930 0.0201 0.061 Uiso 1 1 calc R . .
C16A C 0.96691(19) 0.74473(16) 0.07966(14) 0.0424(5) Uani 1 1 d . . .
H16B H 1.0030 0.7062 0.1194 0.051 Uiso 1 1 calc R . .
C21A C 0.74502(18) 0.83785(15) 0.18986(12) 0.0341(4) Uani 1 1 d . . .
C22A C 0.64120(18) 0.85470(15) 0.17809(13) 0.0372(5) Uani 1 1 d . . .
H22B H 0.5656 0.7904 0.1638 0.045 Uiso 1 1 calc R . .
C23A C 0.64574(19) 0.96367(16) 0.18681(14) 0.0437(5) Uani 1 1 d . . .
H23B H 0.5735 0.9738 0.1770 0.052 Uiso 1 1 calc R . .
C24A C 0.7555(2) 1.05732(16) 0.20984(14) 0.0475(6) Uani 1 1 d . . .
H24B H 0.7589 1.1321 0.2165 0.057 Uiso 1 1 calc R . .
C25A C 0.8601(2) 1.04301(16) 0.22316(14) 0.0460(5) Uani 1 1 d . . .
H25B H 0.9356 1.1079 0.2391 0.055 Uiso 1 1 calc R . .
C26A C 0.85583(18) 0.93382(16) 0.21339(13) 0.0400(5) Uani 1 1 d . . .
H26B H 0.9284 0.9243 0.2227 0.048 Uiso 1 1 calc R . .
C31A C 0.65508(18) 0.63630(15) 0.22096(13) 0.0365(5) Uani 1 1 d . . .
C32A C 0.65788(19) 0.66576(16) 0.30482(13) 0.0406(5) Uani 1 1 d . . .
H32B H 0.7159 0.7382 0.3390 0.049 Uiso 1 1 calc R . .
C33A C 0.57760(19) 0.59151(18) 0.33985(15) 0.0479(5) Uani 1 1 d . . .
H33B H 0.5813 0.6131 0.3976 0.057 Uiso 1 1 calc R . .
C34A C 0.4924(2) 0.48627(18) 0.29075(16) 0.0506(6) Uani 1 1 d . . .
H34B H 0.4376 0.4351 0.3146 0.061 Uiso 1 1 calc R . .
C35A C 0.48764(19) 0.45603(17) 0.20703(15) 0.0484(6) Uani 1 1 d . . .
H35B H 0.4286 0.3840 0.1729 0.058 Uiso 1 1 calc R . .
C36A C 0.56804(18) 0.52974(16) 0.17223(14) 0.0415(5) Uani 1 1 d . . .
H36B H 0.5639 0.5075 0.1145 0.050 Uiso 1 1 calc R . .
C51A C 0.77291(18) 0.49305(15) 0.07983(13) 0.0349(4) Uani 1 1 d . . .
C52A C 0.70738(19) 0.48266(16) -0.00734(13) 0.0429(5) Uani 1 1 d . . .
H52A H 0.6816 0.5397 -0.0278 0.051 Uiso 1 1 calc R . .
C53A C 0.6809(2) 0.38540(17) -0.06364(14) 0.0470(5) Uani 1 1 d . . .
H53A H 0.6369 0.3762 -0.1242 0.056 Uiso 1 1 calc R . .
C54A C 0.7167(2) 0.30105(17) -0.03408(15) 0.0491(6) Uani 1 1 d . . .
H54A H 0.6967 0.2352 -0.0744 0.059 Uiso 1 1 calc R . .
C55A C 0.78111(19) 0.31169(16) 0.05316(14) 0.0433(5) Uani 1 1 d . . .
H55A H 0.8048 0.2534 0.0734 0.052 Uiso 1 1 calc R . .
C56A C 0.81099(17) 0.40970(15) 0.11151(13) 0.0355(5) Uani 1 1 d . . .
C57A C 0.87396(17) 0.44843(15) 0.20536(13) 0.0344(4) Uani 1 1 d . . .
C58A C 0.93356(18) 0.40484(16) 0.27155(13) 0.0403(5) Uani 1 1 d . . .
H58A H 0.9378 0.3345 0.2586 0.048 Uiso 1 1 calc R . .
C59A C 0.98630(19) 0.46551(16) 0.35611(14) 0.0435(5) Uani 1 1 d . . .
H59A H 1.0257 0.4358 0.4019 0.052 Uiso 1 1 calc R . .
C60A C 0.98256(18) 0.56973(16) 0.37534(14) 0.0405(5) Uani 1 1 d . . .
H60A H 1.0217 0.6108 0.4339 0.049 Uiso 1 1 calc R . .
C61A C 0.92338(17) 0.61496(15) 0.31137(13) 0.0372(5) Uani 1 1 d . . .
H61A H 0.9193 0.6852 0.3251 0.045 Uiso 1 1 calc R . .
C62A C 0.87005(17) 0.55357(15) 0.22611(12) 0.0317(4) Uani 1 1 d . . .
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
C52 N1 C41 108.01(16) . .
C52 N1 C1 126.52(15) . .
C41 N1 C1 125.02(16) . .
C2 C1 N1 119.58(16) . .
C2 C1 C11 126.36(17) . .
N1 C1 C11 114.05(17) . .
C1 C2 C31 121.28(17) . .
C1 C2 C21 122.18(16) . .
C31 C2 C21 116.47(16) . .
C16 C11 C12 118.55(17) . .
C16 C11 C1 121.19(18) . .
C12 C11 C1 120.11(17) . .
C13 C12 C11 120.70(19) . .
C12 C13 C14 120.1(2) . .
C15 C14 C13 120.05(19) . .
C14 C15 C16 120.0(2) . .
C15 C16 C11 120.6(2) . .
C26 C21 C22 118.48(19) . .
C26 C21 C2 121.01(17) . .
C22 C21 C2 120.46(18) . .
C23 C22 C21 120.5(2) . .
C24 C23 C22 120.2(2) . .
C25 C24 C23 120.0(2) . .
C24 C25 C26 120.1(2) . .
C21 C26 C25 120.77(19) . .
C36 C31 C32 118.17(18) . .
C36 C31 C2 121.02(17) . .
C32 C31 C2 120.76(18) . .
C33 C32 C31 120.2(2) . .
C34 C33 C32 120.4(2) . .
C33 C34 C35 120.04(19) . .
C34 C35 C36 120.1(2) . .
C35 C36 C31 121.1(2) . .
C42 C41 C46 122.20(18) . .
C42 C41 N1 129.02(18) . .
C46 C41 N1 108.75(16) . .
C41 C42 C43 116.7(2) . .
C44 C43 C42 121.7(2) . .
C45 C44 C43 121.34(19) . .
C44 C45 C46 118.64(19) . .
C45 C46 C41 119.44(18) . .
C45 C46 C47 133.17(19) . .
C41 C46 C47 107.39(16) . .
C48 C47 C52 119.49(18) . .
C48 C47 C46 133.78(18) . .
C52 C47 C46 106.73(17) . .
C47 C48 C49 118.96(19) . .
C48 C49 C50 120.8(2) . .
C51 C50 C49 121.35(19) . .
C50 C51 C52 117.36(19) . .
C51 C52 N1 128.89(18) . .
C51 C52 C47 121.99(19) . .
N1 C52 C47 109.11(16) . .
C62A N1A C51A 108.67(15) . .
C62A N1A C1A 126.38(15) . .
C51A N1A C1A 124.02(16) . .
C2A C1A N1A 119.54(18) . .
C2A C1A C11A 127.12(17) . .
N1A C1A C11A 113.33(16) . .
C1A C2A C31A 121.18(17) . .
C1A C2A C21A 122.37(18) . .
C31A C2A C21A 116.44(17) . .
C16A C11A C12A 118.7(2) . .
C16A C11A C1A 120.04(18) . .
C12A C11A C1A 121.07(18) . .
C13A C12A C11A 120.0(2) . .
C14A C13A C12A 120.8(2) . .
C13A C14A C15A 120.3(2) . .
C14A C15A C16A 119.7(2) . .
C11A C16A C15A 120.4(2) . .
C22A C21A C26A 118.40(17) . .
C22A C21A C2A 119.71(17) . .
C26A C21A C2A 121.82(18) . .
C23A C22A C21A 121.16(19) . .
C24A C23A C22A 119.7(2) . .
C25A C24A C23A 120.28(18) . .
C24A C25A C26A 120.2(2) . .
C25A C26A C21A 120.21(19) . .
C32A C31A C36A 117.9(2) . .
C32A C31A C2A 121.22(18) . .
C36A C31A C2A 120.76(19) . .
C31A C32A C33A 121.3(2) . .
C34A C33A C32A 120.0(2) . .
C35A C34A C33A 119.5(2) . .
C34A C35A C36A 120.5(2) . .
C35A C36A C31A 120.8(2) . .
C52A C51A N1A 128.51(17) . .
C52A C51A C56A 122.45(17) . .
N1A C51A C56A 108.98(16) . .
C51A C52A C53A 117.01(18) . .
C52A C53A C54A 121.8(2) . .
C55A C54A C53A 120.72(18) . .
C54A C55A C56A 118.88(18) . .
C55A C56A C51A 119.09(18) . .
C55A C56A C57A 134.10(18) . .
C51A C56A C57A 106.78(15) . .
C58A C57A C62A 119.44(18) . .
C58A C57A C56A 133.81(17) . .
C62A C57A C56A 106.73(15) . .
C59A C58A C57A 118.90(18) . .
C58A C59A C60A 120.92(19) . .
C61A C60A C59A 121.65(19) . .
C60A C61A C62A 117.34(17) . .
N1A C62A C61A 129.46(17) . .
N1A C62A C57A 108.82(16) . .
C61A C62A C57A 121.72(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C52 1.398(2) .
N1 C41 1.411(2) .
N1 C1 1.426(2) .
C1 C2 1.358(3) .
C1 C11 1.484(2) .
C2 C31 1.486(2) .
C2 C21 1.501(3) .
C11 C16 1.392(3) .
C11 C12 1.393(3) .
C12 C13 1.381(3) .
C13 C14 1.387(3) .
C14 C15 1.375(3) .
C15 C16 1.390(3) .
C21 C26 1.381(3) .
C21 C22 1.399(2) .
C22 C23 1.381(3) .
C23 C24 1.378(3) .
C24 C25 1.374(3) .
C25 C26 1.389(3) .
C31 C36 1.389(3) .
C31 C32 1.400(3) .
C32 C33 1.397(3) .
C33 C34 1.369(3) .
C34 C35 1.379(3) .
C35 C36 1.384(3) .
C41 C42 1.390(3) .
C41 C46 1.402(3) .
C42 C43 1.394(3) .
C43 C44 1.381(3) .
C44 C45 1.376(3) .
C45 C46 1.396(3) .
C46 C47 1.447(3) .
C47 C48 1.386(3) .
C47 C52 1.411(3) .
C48 C49 1.387(3) .
C49 C50 1.396(3) .
C50 C51 1.388(3) .
C51 C52 1.388(3) .
N1A C62A 1.388(2) .
N1A C51A 1.396(2) .
N1A C1A 1.437(2) .
C1A C2A 1.343(3) .
C1A C11A 1.498(3) .
C2A C31A 1.494(3) .
C2A C21A 1.500(2) .
C11A C16A 1.383(3) .
C11A C12A 1.397(3) .
C12A C13A 1.379(3) .
C13A C14A 1.359(3) .
C14A C15A 1.376(3) .
C15A C16A 1.391(3) .
C21A C22A 1.386(3) .
C21A C26A 1.399(3) .
C22A C23A 1.385(3) .
C23A C24A 1.378(3) .
C24A C25A 1.375(3) .
C25A C26A 1.390(3) .
C31A C32A 1.386(3) .
C31A C36A 1.396(3) .
C32A C33A 1.388(3) .
C33A C34A 1.381(3) .
C34A C35A 1.377(3) .
C35A C36A 1.384(3) .
C51A C52A 1.381(3) .
C51A C56A 1.400(3) .
C52A C53A 1.385(3) .
C53A C54A 1.387(3) .
C54A C55A 1.378(3) .
C55A C56A 1.399(3) .
C56A C57A 1.452(3) .
C57A C58A 1.393(3) .
C57A C62A 1.409(2) .
C58A C59A 1.378(3) .
C59A C60A 1.392(3) .
C60A C61A 1.382(3) .
C61A C62A 1.391(3) .
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
C52 N1 C1 C2 -127.4(2) . . . .
C41 N1 C1 C2 61.3(3) . . . .
C52 N1 C1 C11 53.1(3) . . . .
C41 N1 C1 C11 -118.13(19) . . . .
N1 C1 C2 C31 16.2(3) . . . .
C11 C1 C2 C31 -164.42(18) . . . .
N1 C1 C2 C21 -160.76(16) . . . .
C11 C1 C2 C21 18.6(3) . . . .
C2 C1 C11 C16 39.6(3) . . . .
N1 C1 C11 C16 -140.97(18) . . . .
C2 C1 C11 C12 -145.0(2) . . . .
N1 C1 C11 C12 34.4(3) . . . .
C16 C11 C12 C13 -2.1(3) . . . .
C1 C11 C12 C13 -177.59(19) . . . .
C11 C12 C13 C14 1.7(3) . . . .
C12 C13 C14 C15 -0.4(3) . . . .
C13 C14 C15 C16 -0.3(3) . . . .
C14 C15 C16 C11 -0.2(3) . . . .
C12 C11 C16 C15 1.4(3) . . . .
C1 C11 C16 C15 176.84(18) . . . .
C1 C2 C21 C26 -139.20(19) . . . .
C31 C2 C21 C26 43.7(3) . . . .
C1 C2 C21 C22 43.3(3) . . . .
C31 C2 C21 C22 -133.84(18) . . . .
C26 C21 C22 C23 -0.4(3) . . . .
C2 C21 C22 C23 177.18(18) . . . .
C21 C22 C23 C24 1.0(3) . . . .
C22 C23 C24 C25 -0.5(3) . . . .
C23 C24 C25 C26 -0.5(3) . . . .
C22 C21 C26 C25 -0.6(3) . . . .
C2 C21 C26 C25 -178.21(17) . . . .
C24 C25 C26 C21 1.1(3) . . . .
C1 C2 C31 C36 47.0(3) . . . .
C21 C2 C31 C36 -135.88(19) . . . .
C1 C2 C31 C32 -135.8(2) . . . .
C21 C2 C31 C32 41.4(3) . . . .
C36 C31 C32 C33 -1.4(3) . . . .
C2 C31 C32 C33 -178.72(19) . . . .
C31 C32 C33 C34 0.5(3) . . . .
C32 C33 C34 C35 0.2(3) . . . .
C33 C34 C35 C36 0.1(3) . . . .
C34 C35 C36 C31 -1.0(3) . . . .
C32 C31 C36 C35 1.7(3) . . . .
C2 C31 C36 C35 178.97(19) . . . .
C52 N1 C41 C42 -177.09(18) . . . .
C1 N1 C41 C42 -4.5(3) . . . .
C52 N1 C41 C46 0.7(2) . . . .
C1 N1 C41 C46 173.27(16) . . . .
C46 C41 C42 C43 0.5(3) . . . .
N1 C41 C42 C43 178.00(18) . . . .
C41 C42 C43 C44 0.1(3) . . . .
C42 C43 C44 C45 0.0(3) . . . .
C43 C44 C45 C46 -0.8(3) . . . .
C44 C45 C46 C41 1.5(3) . . . .
C44 C45 C46 C47 -177.88(19) . . . .
C42 C41 C46 C45 -1.3(3) . . . .
N1 C41 C46 C45 -179.26(16) . . . .
C42 C41 C46 C47 178.17(16) . . . .
N1 C41 C46 C47 0.2(2) . . . .
C45 C46 C47 C48 -1.7(4) . . . .
C41 C46 C47 C48 178.9(2) . . . .
C45 C46 C47 C52 178.4(2) . . . .
C41 C46 C47 C52 -1.0(2) . . . .
C52 C47 C48 C49 -0.5(3) . . . .
C46 C47 C48 C49 179.52(19) . . . .
C47 C48 C49 C50 1.0(3) . . . .
C48 C49 C50 C51 -0.8(3) . . . .
C49 C50 C51 C52 0.2(3) . . . .
C50 C51 C52 N1 178.35(18) . . . .
C50 C51 C52 C47 0.2(3) . . . .
C41 N1 C52 C51 -179.65(18) . . . .
C1 N1 C52 C51 7.9(3) . . . .
C41 N1 C52 C47 -1.3(2) . . . .
C1 N1 C52 C47 -173.79(17) . . . .
C48 C47 C52 C51 -0.1(3) . . . .
C46 C47 C52 C51 179.91(16) . . . .
C48 C47 C52 N1 -178.53(16) . . . .
C46 C47 C52 N1 1.4(2) . . . .
C62A N1A C1A C2A -67.6(3) . . . .
C51A N1A C1A C2A 124.7(2) . . . .
C62A N1A C1A C11A 113.3(2) . . . .
C51A N1A C1A C11A -54.3(3) . . . .
N1A C1A C2A C31A -13.8(3) . . . .
C11A C1A C2A C31A 165.07(18) . . . .
N1A C1A C2A C21A 166.96(17) . . . .
C11A C1A C2A C21A -14.1(3) . . . .
C2A C1A C11A C16A 145.5(2) . . . .
N1A C1A C11A C16A -35.6(2) . . . .
C2A C1A C11A C12A -39.5(3) . . . .
N1A C1A C11A C12A 139.42(18) . . . .
C16A C11A C12A C13A -1.4(3) . . . .
C1A C11A C12A C13A -176.46(18) . . . .
C11A C12A C13A C14A 0.9(3) . . . .
C12A C13A C14A C15A 0.3(3) . . . .
C13A C14A C15A C16A -1.0(3) . . . .
C12A C11A C16A C15A 0.8(3) . . . .
C1A C11A C16A C15A 175.87(17) . . . .
C14A C15A C16A C11A 0.4(3) . . . .
C1A C2A C21A C22A 138.3(2) . . . .
C31A C2A C21A C22A -41.0(3) . . . .
C1A C2A C21A C26A -44.8(3) . . . .
C31A C2A C21A C26A 136.0(2) . . . .
C26A C21A C22A C23A 1.8(3) . . . .
C2A C21A C22A C23A 178.88(19) . . . .
C21A C22A C23A C24A -1.7(3) . . . .
C22A C23A C24A C25A 0.7(3) . . . .
C23A C24A C25A C26A 0.1(3) . . . .
C24A C25A C26A C21A 0.1(3) . . . .
C22A C21A C26A C25A -1.0(3) . . . .
C2A C21A C26A C25A -177.98(19) . . . .
C1A C2A C31A C32A 133.9(2) . . . .
C21A C2A C31A C32A -46.9(3) . . . .
C1A C2A C31A C36A -50.2(3) . . . .
C21A C2A C31A C36A 129.06(19) . . . .
C36A C31A C32A C33A 0.6(3) . . . .
C2A C31A C32A C33A 176.66(18) . . . .
C31A C32A C33A C34A -0.3(3) . . . .
C32A C33A C34A C35A -0.3(3) . . . .
C33A C34A C35A C36A 0.6(3) . . . .
C34A C35A C36A C31A -0.3(3) . . . .
C32A C31A C36A C35A -0.2(3) . . . .
C2A C31A C36A C35A -176.33(18) . . . .
C62A N1A C51A C52A 178.7(2) . . . .
C1A N1A C51A C52A -11.8(3) . . . .
C62A N1A C51A C56A 1.3(2) . . . .
C1A N1A C51A C56A 170.86(18) . . . .
N1A C51A C52A C53A -177.5(2) . . . .
C56A C51A C52A C53A -0.5(3) . . . .
C51A C52A C53A C54A 0.9(3) . . . .
C52A C53A C54A C55A -0.3(4) . . . .
C53A C54A C55A C56A -0.7(3) . . . .
C54A C55A C56A C51A 1.0(3) . . . .
C54A C55A C56A C57A 178.6(2) . . . .
C52A C51A C56A C55A -0.5(3) . . . .
N1A C51A C56A C55A 177.10(18) . . . .
C52A C51A C56A C57A -178.63(19) . . . .
N1A C51A C56A C57A -1.1(2) . . . .
C55A C56A C57A C58A 4.0(4) . . . .
C51A C56A C57A C58A -178.3(2) . . . .
C55A C56A C57A C62A -177.3(2) . . . .
C51A C56A C57A C62A 0.5(2) . . . .
C62A C57A C58A C59A 0.6(3) . . . .
C56A C57A C58A C59A 179.2(2) . . . .
C57A C58A C59A C60A -1.3(3) . . . .
C58A C59A C60A C61A 1.8(3) . . . .
C59A C60A C61A C62A -1.6(3) . . . .
C51A N1A C62A C61A 178.8(2) . . . .
C1A N1A C62A C61A 9.6(3) . . . .
C51A N1A C62A C57A -1.0(2) . . . .
C1A N1A C62A C57A -170.25(19) . . . .
C60A C61A C62A N1A -178.76(19) . . . .
C60A C61A C62A C57A 1.0(3) . . . .
C58A C57A C62A N1A 179.27(18) . . . .
C56A C57A C62A N1A 0.3(2) . . . .
C58A C57A C62A C61A -0.6(3) . . . .
C56A C57A C62A C61A -179.50(17) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338771
