#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/76/7127663.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_7127663
loop_
_publ_author_name
'Nayak, Mithilesh Kumar'
'Suhr, Simon'
'Chrysochos, Nicolas'
'Rawat, Hemant'
'Schulzke, Carola'
'Chandrasekhar, Vadapalli'
'Sarkar, Biprajit'
'Jana, Anukul'
_publ_section_title
;
 Tethered CAAC-CAAC dimers: oxidation to persistent radical cations and
 bridging-unit dependent reactivity/stability of the dications.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1210
_journal_page_last               1213
_journal_paper_doi               10.1039/d0cc07385g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C22 H38 N2'
_chemical_formula_sum            'C22 H38 N2'
_chemical_formula_weight         330.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-21 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.300(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3676(6)
_cell_length_b                   20.7476(10)
_cell_length_c                   11.0903(7)
_cell_measurement_reflns_used    8511
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0490
_cell_measurement_theta_min      3.4690
_cell_volume                     2034.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.049
_diffrn_reflns_theta_min         2.504
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0583
_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)+(0.0844P)²+0.2589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3543
_reflns_number_total             4978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07385g2.cif
_cod_data_source_block           AJ0776
_cod_depositor_comments
'Adding full bibliography for 7127659--7127670.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127663
_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.
;
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.59903(14) 0.65728(6) 0.58768(11) 0.0276(3) Uani 1 1 d . . . . .
C2 C 0.67850(13) 0.60266(6) 0.59610(11) 0.0274(3) Uani 1 1 d . . . . .
C3 C 0.68404(14) 0.58868(6) 0.81609(11) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.770329 0.619043 0.853258 0.035 Uiso 1 1 calc R U . . .
C4 C 0.53751(15) 0.62711(6) 0.77927(12) 0.0290(3) Uani 1 1 d . . . . .
H4 H 0.451301 0.597005 0.739891 0.035 Uiso 1 1 calc R U . . .
C5 C 0.40303(17) 0.71758(7) 0.63009(15) 0.0420(4) Uani 1 1 d . U . . .
C7 C 0.56634(16) 0.71456(7) 0.49417(13) 0.0368(3) Uani 1 1 d . . . . .
C8 C 0.6904(2) 0.76514(8) 0.54381(18) 0.0581(5) Uani 1 1 d . . . . .
H8A H 0.709323 0.772334 0.635111 0.087 Uiso 1 1 calc R U . . .
H8B H 0.658139 0.805613 0.497203 0.087 Uiso 1 1 calc R U . . .
H8C H 0.783379 0.749926 0.530966 0.087 Uiso 1 1 calc R U . . .
C9 C 0.5373(2) 0.70332(9) 0.35246(15) 0.0522(4) Uani 1 1 d . . . . .
H9A H 0.631471 0.689821 0.339485 0.078 Uiso 1 1 calc R U . . .
H9B H 0.501115 0.743323 0.305305 0.078 Uiso 1 1 calc R U . . .
H9C H 0.460787 0.669558 0.321342 0.078 Uiso 1 1 calc R U . . .
C6 C 0.4116(4) 0.73682(17) 0.5012(3) 0.0481(7) Uani 0.847(4) 1 d . . P A 1
H6A H 0.401649 0.784152 0.490535 0.058 Uiso 0.847(4) 1 calc R U P A 1
H6B H 0.328504 0.716257 0.432246 0.058 Uiso 0.847(4) 1 calc R U P A 1
C10 C 0.4171(3) 0.77894(10) 0.7147(2) 0.0592(7) Uani 0.847(4) 1 d . U P A 1
H10A H 0.414545 0.766352 0.799155 0.089 Uiso 0.847(4) 1 calc R U P A 1
H10B H 0.332789 0.808187 0.674109 0.089 Uiso 0.847(4) 1 calc R U P A 1
H10C H 0.512963 0.800784 0.724075 0.089 Uiso 0.847(4) 1 calc R U P A 1
C11 C 0.2538(2) 0.68424(11) 0.6141(2) 0.0553(7) Uani 0.847(4) 1 d . U P A 1
H11A H 0.245261 0.675712 0.698417 0.083 Uiso 0.847(4) 1 calc R U P A 1
H11B H 0.249444 0.643433 0.568570 0.083 Uiso 0.847(4) 1 calc R U P A 1
H11C H 0.170121 0.712041 0.565123 0.083 Uiso 0.847(4) 1 calc R U P A 1
C6' C 0.459(2) 0.7583(8) 0.5338(17) 0.046(4) Uani 0.153(4) 1 d . . P A 2
H6'1 H 0.372228 0.771012 0.458336 0.055 Uiso 0.153(4) 1 calc R U P A 2
H6'2 H 0.511979 0.797724 0.575702 0.055 Uiso 0.153(4) 1 calc R U P A 2
C10' C 0.307(2) 0.7470(8) 0.6915(14) 0.078(5) Uani 0.153(4) 1 d . U P A 2
H10D H 0.255035 0.713376 0.723380 0.117 Uiso 0.153(4) 1 calc R U P A 2
H10E H 0.231784 0.774133 0.629943 0.117 Uiso 0.153(4) 1 calc R U P A 2
H10F H 0.367945 0.773506 0.763028 0.117 Uiso 0.153(4) 1 calc R U P A 2
C11' C 0.2765(12) 0.6620(6) 0.5329(12) 0.056(3) Uani 0.153(4) 1 d . U P A 2
H11D H 0.322860 0.641383 0.475442 0.083 Uiso 0.153(4) 1 calc R U P A 2
H11E H 0.183830 0.684306 0.482350 0.083 Uiso 0.153(4) 1 calc R U P A 2
H11F H 0.251866 0.629139 0.586369 0.083 Uiso 0.153(4) 1 calc R U P A 2
C12 C 0.84244(18) 0.52072(8) 0.71786(15) 0.0466(4) Uani 1 1 d . . . . .
C13 C 0.8302(2) 0.51319(9) 0.57857(17) 0.0583(5) Uani 1 1 d . . . . .
H13A H 0.769252 0.474566 0.541871 0.070 Uiso 1 1 calc R U . . .
H13B H 0.932158 0.507666 0.571602 0.070 Uiso 1 1 calc R U . . .
C14 C 0.75454(16) 0.57368(7) 0.50509(13) 0.0381(3) Uani 1 1 d . . . . .
C15 C 0.8747(2) 0.61759(9) 0.4832(2) 0.0612(5) Uani 1 1 d . . . . .
H15A H 0.826674 0.657046 0.439873 0.092 Uiso 1 1 calc R U . . .
H15B H 0.924292 0.595184 0.430071 0.092 Uiso 1 1 calc R U . . .
H15C H 0.950045 0.628684 0.565609 0.092 Uiso 1 1 calc R U . . .
C16 C 0.6438(2) 0.55032(9) 0.37783(16) 0.0615(5) Uani 1 1 d . . . . .
H16A H 0.560282 0.527114 0.393092 0.092 Uiso 1 1 calc R U . . .
H16B H 0.696364 0.521423 0.336528 0.092 Uiso 1 1 calc R U . . .
H16C H 0.603822 0.587425 0.322257 0.092 Uiso 1 1 calc R U . . .
C17 C 0.8385(3) 0.45200(9) 0.7698(2) 0.0753(7) Uani 1 1 d . . . . .
H17A H 0.868586 0.453393 0.863183 0.113 Uiso 1 1 calc R U . . .
H17B H 0.908542 0.424346 0.744511 0.113 Uiso 1 1 calc R U . . .
H17C H 0.735714 0.434620 0.734607 0.113 Uiso 1 1 calc R U . . .
C18 C 0.9845(2) 0.55624(11) 0.7966(2) 0.0726(6) Uani 1 1 d . . . . .
H18A H 0.981882 0.600418 0.764662 0.109 Uiso 1 1 calc R U . . .
H18B H 1.073693 0.533944 0.789618 0.109 Uiso 1 1 calc R U . . .
H18C H 0.989621 0.557262 0.886263 0.109 Uiso 1 1 calc R U . . .
C19 C 0.68597(18) 0.53850(7) 0.91730(13) 0.0402(4) Uani 1 1 d . . . . .
H19A H 0.605898 0.506203 0.879339 0.048 Uiso 1 1 calc R U . . .
H19B H 0.784486 0.515821 0.943794 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6613(2) 0.56773(8) 1.03476(14) 0.0501(4) Uani 1 1 d . . . . .
H20A H 0.654850 0.532760 1.093482 0.060 Uiso 1 1 calc R U . . .
H20B H 0.748926 0.595241 1.080201 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5197(2) 0.60725(8) 0.99969(15) 0.0529(4) Uani 1 1 d . . . . .
H21A H 0.513223 0.629452 1.076733 0.063 Uiso 1 1 calc R U . . .
H21B H 0.430721 0.578573 0.967201 0.063 Uiso 1 1 calc R U . . .
C22 C 0.51705(19) 0.65689(7) 0.89837(14) 0.0422(4) Uani 1 1 d . . . . .
H22A H 0.598679 0.688686 0.935158 0.051 Uiso 1 1 calc R U . . .
H22B H 0.419429 0.680227 0.873505 0.051 Uiso 1 1 calc R U . . .
N1 N 0.53804(12) 0.67616(5) 0.68516(10) 0.0307(3) Uani 1 1 d . . . . .
N2 N 0.70190(12) 0.55879(5) 0.70229(10) 0.0313(3) 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'
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
C2 C1 N1 121.89(11) . . ?
C2 C1 C7 132.90(11) . . ?
N1 C1 C7 104.87(10) . . ?
C1 C2 N2 121.28(11) . . ?
C1 C2 C14 130.65(11) . . ?
N2 C2 C14 108.06(10) . . ?
N2 C3 C4 109.90(10) . . ?
N2 C3 C19 111.58(10) . . ?
C4 C3 C19 110.18(11) . . ?
N2 C3 H3 108.4 . . ?
C4 C3 H3 108.4 . . ?
C19 C3 H3 108.4 . . ?
N1 C4 C3 109.96(10) . . ?
N1 C4 C22 111.58(10) . . ?
C3 C4 C22 109.87(11) . . ?
N1 C4 H4 108.4 . . ?
C3 C4 H4 108.4 . . ?
C22 C4 H4 108.4 . . ?
C10' C5 N1 129.5(5) . . ?
N1 C5 C6 103.74(16) . . ?
N1 C5 C11 114.29(12) . . ?
C6 C5 C11 110.20(18) . . ?
N1 C5 C10 109.49(14) . . ?
C6 C5 C10 109.45(18) . . ?
C11 C5 C10 109.49(16) . . ?
C10' C5 C6' 119.6(9) . . ?
N1 C5 C6' 99.2(7) . . ?
C10' C5 C11' 99.7(9) . . ?
N1 C5 C11' 100.6(4) . . ?
C6' C5 C11' 104.1(7) . . ?
C9 C7 C6' 118.7(7) . . ?
C9 C7 C8 109.42(13) . . ?
C6' C7 C8 89.0(7) . . ?
C9 C7 C1 120.33(13) . . ?
C6' C7 C1 105.6(6) . . ?
C8 C7 C1 109.22(12) . . ?
C9 C7 C6 104.34(17) . . ?
C8 C7 C6 112.99(18) . . ?
C1 C7 C6 100.21(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C6 C7 108.2(2) . . ?
C5 C6 H6A 110.1 . . ?
C7 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C6' C5 105.9(9) . . ?
C7 C6' H6'1 110.5 . . ?
C5 C6' H6'1 110.5 . . ?
C7 C6' H6'2 110.5 . . ?
C5 C6' H6'2 110.5 . . ?
H6'1 C6' H6'2 108.7 . . ?
C5 C10' H10D 109.5 . . ?
C5 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C5 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C5 C11' H11D 109.5 . . ?
C5 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C5 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
N2 C12 C13 99.75(11) . . ?
N2 C12 C18 112.37(14) . . ?
C13 C12 C18 113.06(15) . . ?
N2 C12 C17 113.72(14) . . ?
C13 C12 C17 106.35(15) . . ?
C18 C12 C17 111.00(16) . . ?
C12 C13 C14 108.78(12) . . ?
C12 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C16 C14 C15 110.67(14) . . ?
C16 C14 C13 106.50(14) . . ?
C15 C14 C13 109.66(13) . . ?
C16 C14 C2 114.21(13) . . ?
C15 C14 C2 113.36(13) . . ?
C13 C14 C2 101.76(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C3 112.91(12) . . ?
C20 C19 H19A 109.0 . . ?
C3 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C3 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 111.59(12) . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 111.10(13) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C4 112.94(12) . . ?
C21 C22 H22A 109.0 . . ?
C4 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C4 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C1 N1 C4 116.43(10) . . ?
C1 N1 C5 110.23(10) . . ?
C4 N1 C5 119.64(10) . . ?
C2 N2 C3 113.91(10) . . ?
C2 N2 C12 108.48(10) . . ?
C3 N2 C12 118.10(11) . . ?
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
C1 C2 1.3420(18) . ?
C1 N1 1.4342(16) . ?
C1 C7 1.5402(18) . ?
C2 N2 1.4467(16) . ?
C2 C14 1.5372(17) . ?
C3 N2 1.4646(15) . ?
C3 C4 1.5219(18) . ?
C3 C19 1.5267(18) . ?
C3 H3 1.0000 . ?
C4 N1 1.4590(16) . ?
C4 C22 1.5266(17) . ?
C4 H4 1.0000 . ?
C5 C10' 1.432(12) . ?
C5 N1 1.4834(17) . ?
C5 C6 1.511(4) . ?
C5 C11 1.517(3) . ?
C5 C10 1.561(3) . ?
C5 C6' 1.581(18) . ?
C5 C11' 1.747(14) . ?
C7 C9 1.522(2) . ?
C7 C6' 1.52(2) . ?
C7 C8 1.527(2) . ?
C7 C6 1.547(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6' H6'1 0.9900 . ?
C6' H6'2 0.9900 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12 N2 1.4956(17) . ?
C12 C13 1.519(2) . ?
C12 C18 1.519(3) . ?
C12 C17 1.543(2) . ?
C13 C14 1.536(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.528(2) . ?
C14 C15 1.528(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.522(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.497(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.518(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352442
