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#$Date: 2025-08-18 18:02:58 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/04/1520467.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_1520467
loop_
_publ_author_name
'Tizzard, Graham J.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
'Holliman, Peter J.'
_publ_section_title
;
 C27H21N1O1
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1251
_journal_year                    2010
_chemical_formula_moiety         'C27 H21 N O'
_chemical_formula_sum            'C27 H21 N O'
_chemical_formula_weight         375.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                102.487(5)
_cell_angle_beta                 96.931(8)
_cell_angle_gamma                101.360(8)
_cell_formula_units_Z            4
_cell_length_a                   10.1895(10)
_cell_length_b                   11.4764(16)
_cell_length_c                   17.763(3)
_cell_measurement_reflns_used    71743
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1959.2(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker Software Ltd, 2009'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans to fill the asymmetric unit'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1570
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30858
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1077
_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)+(0.1017P)²+0.9209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                3732
_reflns_number_total             6734
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-1251.cif
_cod_data_source_block           2009src1319
_cod_depositor_comments
;
Citation :
Tizzard, Graham J. and Coles, Simon J. and Hursthouse, Michael B. and 
Holliman, Peter J. (2010) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1251)

More at:
http://ecrystals.chem.soton.ac.uk/1251/
;
_cod_original_cell_volume        1959.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520467
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
O1 O 1.2530(4) -0.3513(4) 0.6117(3) 0.0671(11) Uani 1 1 d . . .
N1 N 0.9034(4) 0.2971(3) 0.1396(3) 0.0442(10) Uani 1 1 d . . .
C1 C 0.8600(4) 0.4080(4) 0.1580(3) 0.0373(11) Uani 1 1 d . . .
C2 C 0.7939(4) 0.4348(4) 0.2209(3) 0.0440(12) Uani 1 1 d . . .
H2 H 0.7797 0.3792 0.2534 0.053 Uiso 1 1 calc R . .
C3 C 0.7479(5) 0.5426(5) 0.2371(3) 0.0520(14) Uani 1 1 d . . .
H3 H 0.7055 0.5619 0.2815 0.062 Uiso 1 1 calc R . .
C4 C 0.7639(6) 0.6214(5) 0.1884(4) 0.0613(16) Uani 1 1 d . . .
H4 H 0.7289 0.6931 0.1979 0.074 Uiso 1 1 calc R . .
C5 C 0.8303(5) 0.5963(4) 0.1263(4) 0.0553(15) Uani 1 1 d . . .
H5 H 0.8442 0.6523 0.0942 0.066 Uiso 1 1 calc R . .
C6 C 0.8777(5) 0.4892(4) 0.1100(3) 0.0502(14) Uani 1 1 d . . .
H6 H 0.9221 0.4715 0.0662 0.060 Uiso 1 1 calc R . .
C7 C 0.9042(5) 0.2381(4) 0.0604(3) 0.0417(12) Uani 1 1 d . . .
C8 C 0.7916(5) 0.2187(4) 0.0021(3) 0.0468(13) Uani 1 1 d . . .
H8 H 0.7132 0.2461 0.0149 0.056 Uiso 1 1 calc R . .
C9 C 0.7937(5) 0.1595(4) -0.0746(3) 0.0466(13) Uani 1 1 d . . .
H9 H 0.7175 0.1478 -0.1143 0.056 Uiso 1 1 calc R . .
C10 C 0.9063(5) 0.1182(4) -0.0927(3) 0.0442(12) Uani 1 1 d . . .
H10 H 0.9074 0.0766 -0.1449 0.053 Uiso 1 1 calc R . .
C11 C 1.0163(5) 0.1363(4) -0.0363(3) 0.0439(12) Uani 1 1 d . . .
H11 H 1.0938 0.1072 -0.0495 0.053 Uiso 1 1 calc R . .
C12 C 1.0164(4) 0.1964(4) 0.0397(3) 0.0421(12) Uani 1 1 d . . .
H12 H 1.0944 0.2094 0.0784 0.051 Uiso 1 1 calc R . .
C13 C 0.9334(4) 0.2334(4) 0.1968(3) 0.0402(12) Uani 1 1 d . . .
C14 C 0.8885(4) 0.1052(4) 0.1776(3) 0.0403(12) Uani 1 1 d . . .
H14 H 0.8368 0.0634 0.1274 0.048 Uiso 1 1 calc R . .
C15 C 0.9191(4) 0.0394(4) 0.2314(3) 0.0439(12) Uani 1 1 d . . .
H15 H 0.8888 -0.0474 0.2170 0.053 Uiso 1 1 calc R . .
C16 C 0.9923(4) 0.0961(4) 0.3052(3) 0.0414(12) Uani 1 1 d . . .
C17 C 1.0332(4) 0.2244(4) 0.3249(3) 0.0413(12) Uani 1 1 d . . .
H17 H 1.0811 0.2663 0.3759 0.050 Uiso 1 1 calc R . .
C18 C 1.0047(5) 0.2910(4) 0.2710(3) 0.0451(13) Uani 1 1 d . . .
H18 H 1.0348 0.3778 0.2854 0.054 Uiso 1 1 calc R . .
C19 C 1.0344(4) 0.0276(4) 0.3614(3) 0.0415(12) Uani 1 1 d . . .
H19 H 1.0697 0.0733 0.4137 0.050 Uiso 1 1 calc R . .
C20 C 1.0275(4) -0.0925(4) 0.3457(3) 0.0432(12) Uani 1 1 d . . .
H20 H 0.9903 -0.1370 0.2933 0.052 Uiso 1 1 calc R . .
C21 C 1.0699(4) -0.1642(4) 0.3985(3) 0.0401(12) Uani 1 1 d . . .
C22 C 1.0496(5) -0.2902(4) 0.3713(3) 0.0474(13) Uani 1 1 d . . .
H22 H 1.0107 -0.3280 0.3181 0.057 Uiso 1 1 calc R . .
C23 C 1.0850(5) -0.3614(4) 0.4202(3) 0.0485(13) Uani 1 1 d . . .
H23 H 1.0683 -0.4477 0.4003 0.058 Uiso 1 1 calc R . .
C24 C 1.1443(5) -0.3096(4) 0.4976(3) 0.0416(12) Uani 1 1 d . . .
C25 C 1.1681(4) -0.1834(4) 0.5253(3) 0.0471(13) Uani 1 1 d . . .
H25 H 1.2104 -0.1459 0.5780 0.057 Uiso 1 1 calc R . .
C26 C 1.1306(5) -0.1115(4) 0.4769(3) 0.0444(12) Uani 1 1 d . . .
H26 H 1.1463 -0.0254 0.4971 0.053 Uiso 1 1 calc R . .
C27 C 1.1836(5) -0.3878(5) 0.5476(4) 0.0536(14) Uani 1 1 d . . .
H27 H 1.1517 -0.4740 0.5279 0.064 Uiso 1 1 calc R . .
O101 O 1.2979(4) 0.4412(3) 0.4309(3) 0.0666(11) Uani 1 1 d . . .
N101 N 1.6030(4) -0.2947(3) 0.8635(3) 0.0442(10) Uani 1 1 d . . .
C101 C 1.6446(4) -0.4042(4) 0.8341(3) 0.0412(12) Uani 1 1 d . . .
C102 C 1.6045(5) -0.4651(5) 0.7565(4) 0.0542(14) Uani 1 1 d . . .
H102 H 1.5474 -0.4340 0.7232 0.065 Uiso 1 1 calc R . .
C103 C 1.6457(6) -0.5708(5) 0.7259(4) 0.0651(16) Uani 1 1 d . . .
H103 H 1.6193 -0.6103 0.6718 0.078 Uiso 1 1 calc R . .
C104 C 1.7248(6) -0.6188(5) 0.7737(5) 0.0670(18) Uani 1 1 d . . .
H104 H 1.7528 -0.6918 0.7532 0.080 Uiso 1 1 calc R . .
C105 C 1.7627(5) -0.5595(5) 0.8513(4) 0.0572(16) Uani 1 1 d . . .
H105 H 1.8162 -0.5932 0.8848 0.069 Uiso 1 1 calc R . .
C106 C 1.7252(4) -0.4522(4) 0.8824(4) 0.0476(13) Uani 1 1 d . . .
H106 H 1.7542 -0.4118 0.9363 0.057 Uiso 1 1 calc R . .
C107 C 1.5825(4) -0.2582(4) 0.9419(3) 0.0409(12) Uani 1 1 d . . .
C108 C 1.5298(5) -0.3438(4) 0.9814(3) 0.0448(13) Uani 1 1 d . . .
H108 H 1.5041 -0.4284 0.9552 0.054 Uiso 1 1 calc R . .
C109 C 1.5146(5) -0.3070(5) 1.0582(3) 0.0479(13) Uani 1 1 d . . .
H109 H 1.4827 -0.3667 1.0855 0.058 Uiso 1 1 calc R . .
C110 C 1.5453(4) -0.1839(5) 1.0961(3) 0.0463(13) Uani 1 1 d . . .
H110 H 1.5355 -0.1584 1.1493 0.056 Uiso 1 1 calc R . .
C111 C 1.5905(4) -0.0988(4) 1.0554(3) 0.0447(13) Uani 1 1 d . . .
H111 H 1.6076 -0.0139 1.0801 0.054 Uiso 1 1 calc R . .
C112 C 1.6113(4) -0.1343(4) 0.9798(3) 0.0405(12) Uani 1 1 d . . .
H112 H 1.6453 -0.0743 0.9533 0.049 Uiso 1 1 calc R . .
C113 C 1.5826(4) -0.2158(4) 0.8134(3) 0.0392(12) Uani 1 1 d . . .
C114 C 1.4631(4) -0.1735(4) 0.8065(3) 0.0423(12) Uani 1 1 d . . .
H114 H 1.3949 -0.1969 0.8359 0.051 Uiso 1 1 calc R . .
C115 C 1.4438(4) -0.0984(4) 0.7575(3) 0.0403(12) Uani 1 1 d . . .
H115 H 1.3608 -0.0726 0.7524 0.048 Uiso 1 1 calc R . .
C116 C 1.5424(4) -0.0594(4) 0.7154(3) 0.0417(12) Uani 1 1 d . . .
C117 C 1.6614(4) -0.1024(4) 0.7230(3) 0.0433(12) Uani 1 1 d . . .
H117 H 1.7298 -0.0783 0.6939 0.052 Uiso 1 1 calc R . .
C118 C 1.6827(5) -0.1782(4) 0.7711(3) 0.0433(12) Uani 1 1 d . . .
H118 H 1.7653 -0.2047 0.7756 0.052 Uiso 1 1 calc R . .
C119 C 1.5283(5) 0.0207(4) 0.6633(3) 0.0415(12) Uani 1 1 d . . .
H119 H 1.6011 0.0373 0.6356 0.050 Uiso 1 1 calc R . .
C120 C 1.4254(5) 0.0742(4) 0.6495(3) 0.0427(12) Uani 1 1 d . . .
H120 H 1.3534 0.0614 0.6784 0.051 Uiso 1 1 calc R . .
C121 C 1.4140(4) 0.1505(4) 0.5939(3) 0.0423(12) Uani 1 1 d . . .
C122 C 1.3110(5) 0.2148(4) 0.5937(3) 0.0472(13) Uani 1 1 d . . .
H122 H 1.2490 0.2079 0.6293 0.057 Uiso 1 1 calc R . .
C123 C 1.2980(5) 0.2889(4) 0.5420(3) 0.0488(13) Uani 1 1 d . . .
H123 H 1.2267 0.3311 0.5419 0.059 Uiso 1 1 calc R . .
C124 C 1.3887(5) 0.3009(4) 0.4909(3) 0.0440(12) Uani 1 1 d . . .
C125 C 1.4895(5) 0.2363(4) 0.4904(3) 0.0438(12) Uani 1 1 d . . .
H125 H 1.5507 0.2430 0.4544 0.053 Uiso 1 1 calc R . .
C126 C 1.5028(5) 0.1626(4) 0.5408(3) 0.0456(13) Uani 1 1 d . . .
H126 H 1.5733 0.1193 0.5395 0.055 Uiso 1 1 calc R . .
C127 C 1.3811(5) 0.3814(4) 0.4365(3) 0.0517(14) Uani 1 1 d . . .
H127 H 1.4475 0.3861 0.4034 0.062 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'
O O 0.0106 0.0060 '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
C13 N1 C1 122.0(4) . .
C13 N1 C7 116.9(4) . .
C1 N1 C7 120.7(4) . .
C2 C1 C6 119.1(4) . .
C2 C1 N1 121.1(4) . .
C6 C1 N1 119.8(5) . .
C1 C2 C3 120.5(5) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 119.9(6) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 120.0(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.5(5) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 119.9(5) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C12 C7 C8 118.3(5) . .
C12 C7 N1 120.4(4) . .
C8 C7 N1 121.3(4) . .
C9 C8 C7 120.4(5) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C10 C9 C8 119.6(5) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C11 C10 C9 120.5(5) . .
C11 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C10 C11 C12 120.5(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C7 120.7(5) . .
C11 C12 H12 119.6 . .
C7 C12 H12 119.6 . .
C18 C13 C14 118.1(4) . .
C18 C13 N1 123.2(4) . .
C14 C13 N1 118.6(5) . .
C15 C14 C13 120.3(5) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 121.9(4) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C15 C16 C17 117.5(4) . .
C15 C16 C19 122.9(4) . .
C17 C16 C19 119.6(5) . .
C18 C17 C16 121.0(5) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C13 C18 C17 121.2(5) . .
C13 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C20 C19 C16 126.0(5) . .
C20 C19 H19 117.0 . .
C16 C19 H19 117.0 . .
C19 C20 C21 128.3(5) . .
C19 C20 H20 115.9 . .
C21 C20 H20 115.9 . .
C22 C21 C26 117.7(4) . .
C22 C21 C20 119.5(5) . .
C26 C21 C20 122.8(4) . .
C23 C22 C21 121.0(5) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C22 C23 C24 121.3(5) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C25 118.4(4) . .
C23 C24 C27 119.8(5) . .
C25 C24 C27 121.7(5) . .
C26 C25 C24 120.6(5) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C21 120.9(5) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
O1 C27 C24 125.1(5) . .
O1 C27 H27 117.4 . .
C24 C27 H27 117.4 . .
C101 N101 C107 122.8(4) . .
C101 N101 C113 119.4(4) . .
C107 N101 C113 117.7(4) . .
C102 C101 C106 118.9(5) . .
C102 C101 N101 119.9(5) . .
C106 C101 N101 121.2(5) . .
C101 C102 C103 121.1(5) . .
C101 C102 H102 119.4 . .
C103 C102 H102 119.4 . .
C104 C103 C102 120.1(6) . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C105 C104 C103 118.8(5) . .
C105 C104 H104 120.6 . .
C103 C104 H104 120.6 . .
C104 C105 C106 121.8(6) . .
C104 C105 H105 119.1 . .
C106 C105 H105 119.1 . .
C105 C106 C101 119.2(6) . .
C105 C106 H106 120.4 . .
C101 C106 H106 120.4 . .
C108 C107 C112 118.8(5) . .
C108 C107 N101 121.2(4) . .
C112 C107 N101 120.0(4) . .
C109 C108 C107 120.5(5) . .
C109 C108 H108 119.8 . .
C107 C108 H108 119.8 . .
C108 C109 C110 120.5(5) . .
C108 C109 H109 119.7 . .
C110 C109 H109 119.7 . .
C111 C110 C109 118.8(5) . .
C111 C110 H110 120.6 . .
C109 C110 H110 120.6 . .
C112 C111 C110 121.3(5) . .
C112 C111 H111 119.4 . .
C110 C111 H111 119.4 . .
C111 C112 C107 120.0(5) . .
C111 C112 H112 120.0 . .
C107 C112 H112 120.0 . .
C118 C113 C114 118.8(4) . .
C118 C113 N101 120.3(4) . .
C114 C113 N101 120.8(4) . .
C115 C114 C113 120.5(4) . .
C115 C114 H114 119.8 . .
C113 C114 H114 119.8 . .
C114 C115 C116 121.5(4) . .
C114 C115 H115 119.2 . .
C116 C115 H115 119.2 . .
C115 C116 C117 117.3(4) . .
C115 C116 C119 124.0(4) . .
C117 C116 C119 118.7(4) . .
C118 C117 C116 122.2(4) . .
C118 C117 H117 118.9 . .
C116 C117 H117 118.9 . .
C117 C118 C113 119.6(4) . .
C117 C118 H118 120.2 . .
C113 C118 H118 120.2 . .
C120 C119 C116 128.1(5) . .
C120 C119 H119 116.0 . .
C116 C119 H119 116.0 . .
C119 C120 C121 125.8(4) . .
C119 C120 H120 117.1 . .
C121 C120 H120 117.1 . .
C126 C121 C122 118.0(4) . .
C126 C121 C120 122.6(4) . .
C122 C121 C120 119.4(4) . .
C123 C122 C121 120.8(5) . .
C123 C122 H122 119.6 . .
C121 C122 H122 119.6 . .
C124 C123 C122 120.0(4) . .
C124 C123 H123 120.0 . .
C122 C123 H123 120.0 . .
C123 C124 C125 119.2(4) . .
C123 C124 C127 121.9(4) . .
C125 C124 C127 118.9(5) . .
C126 C125 C124 121.2(5) . .
C126 C125 H125 119.4 . .
C124 C125 H125 119.4 . .
C125 C126 C121 120.7(4) . .
C125 C126 H126 119.7 . .
C121 C126 H126 119.7 . .
O101 C127 C124 125.3(5) . .
O101 C127 H127 117.4 . .
C124 C127 H127 117.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C27 1.205(7) .
N1 C13 1.412(6) .
N1 C1 1.413(6) .
N1 C7 1.425(6) .
C1 C2 1.383(7) .
C1 C6 1.394(7) .
C2 C3 1.393(7) .
C2 H2 0.9500 .
C3 C4 1.381(8) .
C3 H3 0.9500 .
C4 C5 1.370(8) .
C4 H4 0.9500 .
C5 C6 1.394(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.382(6) .
C7 C8 1.397(7) .
C8 C9 1.389(7) .
C8 H8 0.9500 .
C9 C10 1.372(6) .
C9 H9 0.9500 .
C10 C11 1.361(7) .
C10 H10 0.9500 .
C11 C12 1.377(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.380(7) .
C13 C14 1.404(6) .
C14 C15 1.383(6) .
C14 H14 0.9500 .
C15 C16 1.380(7) .
C15 H15 0.9500 .
C16 C17 1.402(6) .
C16 C19 1.472(6) .
C17 C18 1.386(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.331(6) .
C19 H19 0.9500 .
C20 C21 1.456(6) .
C20 H20 0.9500 .
C21 C22 1.387(6) .
C21 C26 1.403(7) .
C22 C23 1.378(7) .
C22 H22 0.9500 .
C23 C24 1.384(7) .
C23 H23 0.9500 .
C24 C25 1.387(6) .
C24 C27 1.468(7) .
C25 C26 1.384(6) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 H27 0.9500 .
O101 C127 1.199(5) .
N101 C101 1.418(6) .
N101 C107 1.418(6) .
N101 C113 1.426(6) .
C101 C102 1.375(7) .
C101 C106 1.389(7) .
C102 C103 1.384(7) .
C102 H102 0.9500 .
C103 C104 1.372(8) .
C103 H103 0.9500 .
C104 C105 1.370(9) .
C104 H104 0.9500 .
C105 C106 1.382(7) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C107 C108 1.388(6) .
C107 C112 1.391(7) .
C108 C109 1.375(7) .
C108 H108 0.9500 .
C109 C110 1.383(7) .
C109 H109 0.9500 .
C110 C111 1.377(7) .
C110 H110 0.9500 .
C111 C112 1.370(7) .
C111 H111 0.9500 .
C112 H112 0.9500 .
C113 C118 1.393(6) .
C113 C114 1.398(6) .
C114 C115 1.374(6) .
C114 H114 0.9500 .
C115 C116 1.386(6) .
C115 H115 0.9500 .
C116 C117 1.398(6) .
C116 C119 1.453(7) .
C117 C118 1.373(6) .
C117 H117 0.9500 .
C118 H118 0.9500 .
C119 C120 1.338(6) .
C119 H119 0.9500 .
C120 C121 1.464(7) .
C120 H120 0.9500 .
C121 C126 1.394(7) .
C121 C122 1.398(6) .
C122 C123 1.391(7) .
C122 H122 0.9500 .
C123 C124 1.380(7) .
C123 H123 0.9500 .
C124 C125 1.380(6) .
C124 C127 1.479(7) .
C125 C126 1.371(6) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 H127 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139045574
