#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/23/7242395.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_7242395
loop_
_publ_author_name
'Saha, Sayan'
'De, Avik'
'Ghosh, Arijit'
'Ghosh, Avik'
'Bera, Kaushik'
'Das, Krishna Sundar'
'Akhtar, Sohel'
'Maiti, Nakul C.'
'Das, Abhijit Kumar'
'Das, Benu Brata'
'Mondal, Raju'
_publ_section_title
;
 Pyridine-pyrazole based Al(iii) ‘turn on’ sensor for MCF7
 cancer cell imaging and detection of picric acid
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              10094
_journal_page_last               10109
_journal_paper_doi               10.1039/D1RA00082A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C16 H13 N5 O3'
_chemical_formula_weight         323.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-12-27 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.290(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.476(9)
_cell_length_b                   11.366(7)
_cell_length_c                   16.349(9)
_cell_measurement_reflns_used    7429
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.237
_cell_volume                     2876(3)
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_collection       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25084
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.182
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_correction_T_min  0.812231759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1383 before correction'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0635
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3914
_reflns_number_total             6258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra00082a2.cif
_cod_data_source_block           H2DPC_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242395
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.6056
_shelx_estimated_absorpt_t_max   0.7456
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.31919(11) 0.52207(17) 0.43623(11) 0.0457(5) Uani 1 1 d . . . . .
O2 O 0.54827(9) 0.47335(15) 0.33323(9) 0.0323(4) Uani 1 1 d . . . . .
H22 H 0.501487 0.503938 0.348047 0.048 Uiso 1 1 calc R U . . .
O3 O 0.69691(9) 0.39127(14) 0.26463(9) 0.0321(4) Uani 1 1 d . . . . .
H33 H 0.677507 0.377028 0.311486 0.048 Uiso 1 1 calc R U . . .
N1 N -0.05759(12) 0.79075(18) 0.51298(11) 0.0338(5) Uani 1 1 d . . . . .
N2 N 0.10082(11) 0.78327(18) 0.42471(11) 0.0299(4) Uani 1 1 d . . . . .
H222 H 0.066814 0.842476 0.411649 0.036 Uiso 1 1 calc R U . . .
N3 N 0.17867(11) 0.76386(18) 0.38930(11) 0.0315(5) Uani 1 1 d . . . . .
N4 N 0.34003(11) 0.67391(18) 0.34723(11) 0.0307(5) Uani 1 1 d . . . . .
H444 H 0.320375 0.740094 0.326290 0.037 Uiso 1 1 calc R U . . .
N5 N 0.41883(11) 0.62768(18) 0.32280(11) 0.0295(4) Uani 1 1 d . . . . .
C1 C -0.13176(15) 0.7898(2) 0.55617(15) 0.0406(6) Uani 1 1 d . . . . .
H1 H -0.172500 0.850608 0.545781 0.049 Uiso 1 1 calc R U . . .
C2 C -0.15251(15) 0.7062(2) 0.61466(15) 0.0388(6) Uani 1 1 d . . . . .
H2 H -0.205192 0.710854 0.644057 0.047 Uiso 1 1 calc R U . . .
C3 C -0.09507(15) 0.6166(3) 0.62899(15) 0.0408(6) Uani 1 1 d . . . . .
H3 H -0.107539 0.556919 0.667897 0.049 Uiso 1 1 calc R U . . .
C4 C -0.01761(15) 0.6148(2) 0.58504(15) 0.0382(6) Uani 1 1 d . . . . .
H4 H 0.023237 0.553656 0.593873 0.046 Uiso 1 1 calc R U . . .
C5 C -0.00087(14) 0.7031(2) 0.52839(13) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.08079(14) 0.7015(2) 0.48261(13) 0.0289(5) Uani 1 1 d . . . . .
C7 C 0.15034(14) 0.6245(2) 0.48551(14) 0.0317(5) Uani 1 1 d . . . . .
H7 H 0.157105 0.557480 0.519663 0.038 Uiso 1 1 calc R U . . .
C8 C 0.20878(14) 0.6674(2) 0.42670(13) 0.0297(5) Uani 1 1 d . . . . .
C9 C 0.29396(14) 0.6140(2) 0.40453(14) 0.0311(5) Uani 1 1 d . . . . .
C10 C 0.46082(13) 0.6832(2) 0.26697(13) 0.0284(5) Uani 1 1 d . . . . .
H10 H 0.439293 0.755855 0.246594 0.034 Uiso 1 1 calc R U . . .
C11 C 0.54158(13) 0.6350(2) 0.23470(13) 0.0266(5) Uani 1 1 d . . . . .
C12 C 0.57897(14) 0.6890(2) 0.16593(14) 0.0305(5) Uani 1 1 d . . . . .
H12 H 0.553675 0.758312 0.143936 0.037 Uiso 1 1 calc R U . . .
C13 C 0.65204(14) 0.6423(2) 0.12995(13) 0.0322(6) Uani 1 1 d . . . . .
H13 H 0.675271 0.677715 0.082228 0.039 Uiso 1 1 calc R U . . .
C14 C 0.69177(13) 0.5428(2) 0.16404(13) 0.0301(5) Uani 1 1 d . . . . .
H14 H 0.742451 0.511410 0.139805 0.036 Uiso 1 1 calc R U . . .
C15 C 0.65709(13) 0.4896(2) 0.23347(13) 0.0270(5) Uani 1 1 d . . . . .
C16 C 0.58040(13) 0.5341(2) 0.26846(13) 0.0265(5) Uani 1 1 d . . . . .
O1A O 0.65325(10) 0.26215(16) 0.39944(10) 0.0414(5) Uani 1 1 d . . . . .
O2A O 0.43005(10) 0.32503(15) 0.51609(9) 0.0347(4) Uani 1 1 d . . . . .
H22A H 0.479000 0.298306 0.504197 0.052 Uiso 1 1 calc R U . . .
O3A O 0.27216(11) 0.39045(16) 0.57426(10) 0.0411(5) Uani 1 1 d . . . . .
H32A H 0.302171 0.419927 0.536812 0.062 Uiso 1 1 calc R U . . .
N1A N 1.02579(11) -0.01922(18) 0.32450(11) 0.0305(5) Uani 1 1 d . . . . .
N2A N 0.87375(11) 0.00490(18) 0.42219(11) 0.0307(5) Uani 1 1 d . . . . .
H223 H 0.908721 -0.051689 0.438290 0.037 Uiso 1 1 calc R U . . .
N3A N 0.79694(11) 0.02979(18) 0.45891(11) 0.0314(5) Uani 1 1 d . . . . .
N4A N 0.63461(11) 0.11977(18) 0.49521(11) 0.0308(5) Uani 1 1 d . . . . .
H44A H 0.654964 0.055611 0.518473 0.037 Uiso 1 1 calc R U . . .
N5A N 0.55600(11) 0.16591(18) 0.51925(11) 0.0310(5) Uani 1 1 d . . . . .
C1A C 1.09706(13) -0.0257(2) 0.27631(14) 0.0307(5) Uani 1 1 d . . . . .
H1A H 1.136985 -0.087568 0.286530 0.037 Uiso 1 1 calc R U . . .
C2A C 1.11528(14) 0.0520(2) 0.21320(13) 0.0316(5) Uani 1 1 d . . . . .
H2A H 1.166298 0.043683 0.181643 0.038 Uiso 1 1 calc R U . . .
C3A C 1.05728(14) 0.1416(2) 0.19750(14) 0.0342(6) Uani 1 1 d . . . . .
H3A H 1.067692 0.196388 0.154775 0.041 Uiso 1 1 calc R U . . .
C4A C 0.98330(14) 0.1505(2) 0.24526(14) 0.0325(5) Uani 1 1 d . . . . .
H4A H 0.942549 0.211468 0.235348 0.039 Uiso 1 1 calc R U . . .
C5A C 0.96950(14) 0.0689(2) 0.30799(13) 0.0288(5) Uani 1 1 d . . . . .
C6A C 0.89031(14) 0.0777(2) 0.35760(13) 0.0307(5) Uani 1 1 d . . . . .
C7A C 0.82052(14) 0.1539(2) 0.35162(14) 0.0307(5) Uani 1 1 d . . . . .
H7A H 0.811932 0.215410 0.313055 0.037 Uiso 1 1 calc R U . . .
C8A C 0.76526(14) 0.1197(2) 0.41560(14) 0.0286(5) Uani 1 1 d . . . . .
C9A C 0.68023(14) 0.1746(2) 0.43517(13) 0.0300(5) Uani 1 1 d . . . . .
C10A C 0.51268(13) 0.1068(2) 0.57300(13) 0.0300(5) Uani 1 1 d . . . . .
H10A H 0.535279 0.034741 0.593261 0.036 Uiso 1 1 calc R U . . .
C11A C 0.42948(13) 0.1496(2) 0.60296(13) 0.0283(5) Uani 1 1 d . . . . .
C12A C 0.38642(14) 0.0850(2) 0.66373(13) 0.0311(5) Uani 1 1 d . . . . .
H12A H 0.411578 0.014724 0.684328 0.037 Uiso 1 1 calc R U . . .
C13A C 0.30778(15) 0.1229(2) 0.69386(14) 0.0353(6) Uani 1 1 d . . . . .
H13A H 0.279618 0.079543 0.735655 0.042 Uiso 1 1 calc R U . . .
C14A C 0.27009(15) 0.2249(2) 0.66255(14) 0.0349(6) Uani 1 1 d . . . . .
H14A H 0.215643 0.249975 0.682709 0.042 Uiso 1 1 calc R U . . .
C15A C 0.31092(14) 0.2907(2) 0.60229(13) 0.0319(5) Uani 1 1 d . . . . .
C16A C 0.39242(14) 0.2542(2) 0.57287(13) 0.0285(5) 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 0.0033 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
_geom_angle_publ_flag
C16 O2 H22 109.5 . . ?
C15 O3 H33 109.5 . . ?
C5 N1 C1 116.7(2) . . ?
N3 N2 C6 113.01(18) . . ?
N3 N2 H222 123.5 . . ?
C6 N2 H222 123.5 . . ?
C8 N3 N2 104.24(18) . . ?
C9 N4 N5 118.15(19) . . ?
C9 N4 H444 120.9 . . ?
N5 N4 H444 120.9 . . ?
C10 N5 N4 117.7(2) . . ?
N1 C1 C2 124.5(2) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 C6 118.2(2) . . ?
C4 C5 C6 119.5(2) . . ?
N2 C6 C7 105.93(19) . . ?
N2 C6 C5 122.9(2) . . ?
C7 C6 C5 131.1(2) . . ?
C6 C7 C8 105.0(2) . . ?
C6 C7 H7 127.5 . . ?
C8 C7 H7 127.5 . . ?
N3 C8 C7 111.8(2) . . ?
N3 C8 C9 121.8(2) . . ?
C7 C8 C9 126.4(2) . . ?
O1 C9 N4 123.3(2) . . ?
O1 C9 C8 121.4(2) . . ?
N4 C9 C8 115.3(2) . . ?
N5 C10 C11 120.4(2) . . ?
N5 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C16 C11 C12 119.5(2) . . ?
C16 C11 C10 121.8(2) . . ?
C12 C11 C10 118.7(2) . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
O3 C15 C14 118.71(19) . . ?
O3 C15 C16 121.16(19) . . ?
C14 C15 C16 120.1(2) . . ?
O2 C16 C11 124.22(19) . . ?
O2 C16 C15 116.4(2) . . ?
C11 C16 C15 119.4(2) . . ?
C16A O2A H22A 109.5 . . ?
C15A O3A H32A 109.5 . . ?
C5A N1A C1A 116.6(2) . . ?
N3A N2A C6A 112.44(18) . . ?
N3A N2A H223 123.8 . . ?
C6A N2A H223 123.8 . . ?
C8A N3A N2A 104.12(18) . . ?
C9A N4A N5A 119.4(2) . . ?
C9A N4A H44A 120.3 . . ?
N5A N4A H44A 120.3 . . ?
C10A N5A N4A 117.1(2) . . ?
N1A C1A C2A 124.3(2) . . ?
N1A C1A H1A 117.8 . . ?
C2A C1A H1A 117.8 . . ?
C3A C2A C1A 118.2(2) . . ?
C3A C2A H2A 120.9 . . ?
C1A C2A H2A 120.9 . . ?
C2A C3A C4A 119.0(2) . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A H3A 120.5 . . ?
C3A C4A C5A 119.4(2) . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A H4A 120.3 . . ?
N1A C5A C4A 122.4(2) . . ?
N1A C5A C6A 118.4(2) . . ?
C4A C5A C6A 119.2(2) . . ?
N2A C6A C7A 106.46(19) . . ?
N2A C6A C5A 122.9(2) . . ?
C7A C6A C5A 130.6(2) . . ?
C6A C7A C8A 104.5(2) . . ?
C6A C7A H7A 127.7 . . ?
C8A C7A H7A 127.7 . . ?
N3A C8A C7A 112.5(2) . . ?
N3A C8A C9A 121.9(2) . . ?
C7A C8A C9A 125.7(2) . . ?
O1A C9A N4A 122.5(2) . . ?
O1A C9A C8A 122.4(2) . . ?
N4A C9A C8A 115.1(2) . . ?
N5A C10A C11A 121.0(2) . . ?
N5A C10A H10A 119.5 . . ?
C11A C10A H10A 119.5 . . ?
C12A C11A C16A 119.6(2) . . ?
C12A C11A C10A 119.0(2) . . ?
C16A C11A C10A 121.4(2) . . ?
C13A C12A C11A 120.7(2) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C12A C13A C14A 119.7(2) . . ?
C12A C13A H13A 120.2 . . ?
C14A C13A H13A 120.2 . . ?
C15A C14A C13A 121.1(2) . . ?
C15A C14A H14A 119.5 . . ?
C13A C14A H14A 119.5 . . ?
O3A C15A C14A 119.0(2) . . ?
O3A C15A C16A 121.5(2) . . ?
C14A C15A C16A 119.5(2) . . ?
O2A C16A C11A 124.24(19) . . ?
O2A C16A C15A 116.3(2) . . ?
C11A C16A C15A 119.4(2) . . ?
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
O1 C9 1.229(3) . ?
O2 C16 1.361(3) . ?
O2 H22 0.8400 . ?
O3 C15 1.373(3) . ?
O3 H33 0.8400 . ?
N1 C5 1.351(3) . ?
N1 C1 1.351(3) . ?
N2 N3 1.357(2) . ?
N2 C6 1.363(3) . ?
N2 H222 0.8800 . ?
N3 C8 1.338(3) . ?
N4 C9 1.363(3) . ?
N4 N5 1.389(3) . ?
N4 H444 0.8800 . ?
N5 C10 1.288(3) . ?
C1 C2 1.387(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.472(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.410(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.498(3) . ?
C10 C11 1.465(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.406(3) . ?
C11 C12 1.408(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(3) . ?
O1A C9A 1.226(3) . ?
O2A C16A 1.362(3) . ?
O2A H22A 0.8400 . ?
O3A C15A 1.361(3) . ?
O3A H32A 0.8400 . ?
N1A C5A 1.354(3) . ?
N1A C1A 1.361(3) . ?
N2A N3A 1.364(3) . ?
N2A C6A 1.367(3) . ?
N2A H223 0.8800 . ?
N3A C8A 1.335(3) . ?
N4A C9A 1.363(3) . ?
N4A N5A 1.384(2) . ?
N4A H44A 0.8800 . ?
N5A C10A 1.295(3) . ?
C1A C2A 1.388(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.381(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.393(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.400(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.476(3) . ?
C6A C7A 1.388(3) . ?
C7A C8A 1.409(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.492(3) . ?
C10A C11A 1.463(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.406(3) . ?
C11A C16A 1.408(3) . ?
C12A C13A 1.384(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.395(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.391(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.414(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168342057
