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#$Date: 2025-08-19 23:06:29 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/49/4024949.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_4024949
loop_
_publ_author_name
'Craig J. Richmond'
'Roslyn M. Eadie'
'Alexis D. C. Parenty'
'Leroy Cronin'
_publ_contact_author_address
;Department of Chemistry
The University of Glasgow
Glasgow G12 8QQ
Scotland, UK
;
_publ_contact_author_email       l.cronin@chem.gla.ac.uk
_publ_contact_author_fax         +44-141-330-4888
_publ_contact_author_name        'Leroy Cronin'
_publ_contact_author_phone       +44-141-330-6650
_publ_section_title
;
Fine Tuning Reactivity: Synthesis and Isolation of
1,2,3,12b-Tetrahydroimidazo[1,2-f]phenanthridines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8196
_journal_page_last               8202
_journal_paper_doi               10.1021/jo901622e
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C21 H17 F N2'
_chemical_formula_sum            'C21 H17 F N2'
_chemical_formula_weight         316.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.878(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8862(2)
_cell_length_b                   39.4824(12)
_cell_length_c                   10.0829(3)
_cell_measurement_reflns_used    31098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.4
_cell_measurement_theta_min      2.0
_cell_volume                     3132.29(16)
_computing_cell_refinement       Apex
_computing_data_collection       Apex
_computing_data_reduction        Apex
_computing_molecular_graphics    Mercury
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick,1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω & π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19890
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0448P)²+2.4635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                2923
_reflns_number_total             4474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901622e_si_001.cif
_cod_data_source_block           crj0375f
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4024949
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F2 F 1.1009(2) 0.49236(4) 0.82582(18) 0.0426(5) Uani 1 1 d . . .
F1 F 0.5277(2) 0.47837(4) 0.1849(2) 0.0570(6) Uani 1 1 d . . .
N1 N 0.7351(3) 0.66548(6) 0.6211(2) 0.0256(6) Uani 1 1 d . . .
N2 N 0.7963(3) 0.60886(6) 0.6142(2) 0.0259(6) Uani 1 1 d . . .
N3 N 0.2111(3) 0.65851(6) 0.2855(2) 0.0265(6) Uani 1 1 d . . .
N4 N 0.2676(3) 0.60241(6) 0.3271(2) 0.0273(6) Uani 1 1 d . . .
C1 C 0.7026(4) 0.69478(7) 0.6935(3) 0.0264(7) Uani 1 1 d . . .
C2 C 0.7862(4) 0.72528(8) 0.6753(3) 0.0323(8) Uani 1 1 d . . .
H2 H 0.8653 0.7270 0.6113 0.039 Uiso 1 1 calc R . .
C3 C 0.7515(4) 0.75309(8) 0.7526(3) 0.0336(8) Uani 1 1 d . . .
H3 H 0.8070 0.7735 0.7399 0.040 Uiso 1 1 calc R . .
C4 C 0.6347(4) 0.75079(8) 0.8488(3) 0.0312(8) Uani 1 1 d . . .
H4 H 0.6150 0.7693 0.9029 0.037 Uiso 1 1 calc R . .
C5 C 0.5473(4) 0.72071(7) 0.8636(3) 0.0274(8) Uani 1 1 d . . .
H5 H 0.4672 0.7194 0.9271 0.033 Uiso 1 1 calc R . .
C6 C 0.5766(3) 0.69249(7) 0.7859(3) 0.0220(7) Uani 1 1 d . . .
C7 C 0.4837(3) 0.66034(7) 0.7942(3) 0.0212(7) Uani 1 1 d . . .
C8 C 0.3213(4) 0.65832(7) 0.8416(3) 0.0252(7) Uani 1 1 d . . .
H8 H 0.2692 0.6778 0.8709 0.030 Uiso 1 1 calc R . .
C9 C 0.2378(4) 0.62762(8) 0.8454(3) 0.0274(8) Uani 1 1 d . . .
H9 H 0.1304 0.6265 0.8780 0.033 Uiso 1 1 calc R . .
C10 C 0.3133(4) 0.59845(7) 0.8008(3) 0.0253(7) Uani 1 1 d . . .
H10 H 0.2563 0.5779 0.8030 0.030 Uiso 1 1 calc R . .
C11 C 0.4732(4) 0.59996(7) 0.7532(3) 0.0235(7) Uani 1 1 d . . .
H11 H 0.5238 0.5803 0.7236 0.028 Uiso 1 1 calc R . .
C12 C 0.5589(3) 0.63059(7) 0.7492(3) 0.0203(7) Uani 1 1 d . . .
C13 C 0.7347(4) 0.63470(7) 0.7020(3) 0.0234(7) Uani 1 1 d . . .
H13 H 0.8161 0.6373 0.7792 0.028 Uiso 1 1 calc R . .
C14 C 0.8815(4) 0.66271(8) 0.5411(3) 0.0328(8) Uani 1 1 d . . .
H14A H 0.9866 0.6677 0.5928 0.039 Uiso 1 1 calc R . .
H14B H 0.8707 0.6775 0.4643 0.039 Uiso 1 1 calc R . .
C15 C 0.8714(4) 0.62576(8) 0.5011(3) 0.0331(8) Uani 1 1 d . . .
H15A H 0.7998 0.6228 0.4198 0.040 Uiso 1 1 calc R . .
H15B H 0.9835 0.6168 0.4879 0.040 Uiso 1 1 calc R . .
C16 C 0.8743(4) 0.57970(7) 0.6692(3) 0.0253(7) Uani 1 1 d . . .
C17 C 0.8663(4) 0.57135(7) 0.8038(3) 0.0253(7) Uani 1 1 d . . .
H17 H 0.8093 0.5857 0.8587 0.030 Uiso 1 1 calc R . .
C18 C 0.9413(4) 0.54217(7) 0.8569(3) 0.0290(8) Uani 1 1 d . . .
H18 H 0.9349 0.5369 0.9464 0.035 Uiso 1 1 calc R . .
C19 C 1.0254(4) 0.52119(7) 0.7745(3) 0.0311(8) Uani 1 1 d . . .
C20 C 1.0366(4) 0.52829(8) 0.6423(3) 0.0343(8) Uani 1 1 d . . .
H20 H 1.0950 0.5138 0.5888 0.041 Uiso 1 1 calc R . .
C21 C 0.9601(4) 0.55721(8) 0.5896(3) 0.0319(8) Uani 1 1 d . . .
H21 H 0.9656 0.5618 0.4996 0.038 Uiso 1 1 calc R . .
C22 C 0.1725(4) 0.68479(7) 0.1955(3) 0.0265(7) Uani 1 1 d . . .
C23 C 0.2626(4) 0.71496(8) 0.1956(3) 0.0333(8) Uani 1 1 d . . .
H23 H 0.3505 0.7188 0.2601 0.040 Uiso 1 1 calc R . .
C24 C 0.2223(4) 0.73947(8) 0.1003(3) 0.0338(8) Uani 1 1 d . . .
H24 H 0.2838 0.7596 0.1007 0.041 Uiso 1 1 calc R . .
C25 C 0.0912(4) 0.73413(7) 0.0044(3) 0.0298(8) Uani 1 1 d . . .
H25 H 0.0672 0.7502 -0.0617 0.036 Uiso 1 1 calc R . .
C26 C -0.0044(4) 0.70472(7) 0.0075(3) 0.0265(7) Uani 1 1 d . . .
H26 H -0.0948 0.7016 -0.0554 0.032 Uiso 1 1 calc R . .
C27 C 0.0322(3) 0.67981(7) 0.1028(3) 0.0222(7) Uani 1 1 d . . .
C28 C -0.0691(4) 0.64856(7) 0.1160(3) 0.0212(7) Uani 1 1 d . . .
C29 C -0.2413(4) 0.64643(7) 0.0743(3) 0.0240(7) Uani 1 1 d . . .
H29 H -0.2963 0.6652 0.0355 0.029 Uiso 1 1 calc R . .
C30 C -0.3308(4) 0.61676(7) 0.0901(3) 0.0267(8) Uani 1 1 d . . .
H30 H -0.4450 0.6156 0.0608 0.032 Uiso 1 1 calc R . .
C31 C -0.2513(4) 0.58888(7) 0.1494(3) 0.0258(7) Uani 1 1 d . . .
H31 H -0.3117 0.5689 0.1595 0.031 Uiso 1 1 calc R . .
C32 C -0.0812(4) 0.59083(7) 0.1935(3) 0.0237(7) Uani 1 1 d . . .
H32 H -0.0280 0.5721 0.2339 0.028 Uiso 1 1 calc R . .
C33 C 0.0101(4) 0.62025(7) 0.1783(3) 0.0216(7) Uani 1 1 d . . .
C34 C 0.1949(3) 0.62503(7) 0.2236(3) 0.0228(7) Uani 1 1 d . . .
H34 H 0.2640 0.6242 0.1465 0.027 Uiso 1 1 calc R . .
C35 C 0.3689(4) 0.65816(8) 0.3700(3) 0.0335(8) Uani 1 1 d . . .
H35A H 0.3696 0.6756 0.4377 0.040 Uiso 1 1 calc R . .
H35B H 0.4674 0.6609 0.3183 0.040 Uiso 1 1 calc R . .
C36 C 0.3626(4) 0.62303(8) 0.4299(3) 0.0344(8) Uani 1 1 d . . .
H36A H 0.4763 0.6141 0.4489 0.041 Uiso 1 1 calc R . .
H36B H 0.3042 0.6234 0.5116 0.041 Uiso 1 1 calc R . .
C37 C 0.3345(4) 0.57127(8) 0.2898(3) 0.0294(8) Uani 1 1 d . . .
C38 C 0.4361(4) 0.55204(8) 0.3805(3) 0.0400(9) Uani 1 1 d . . .
H38 H 0.4598 0.5601 0.4664 0.048 Uiso 1 1 calc R . .
C39 C 0.5021(4) 0.52112(9) 0.3439(4) 0.0450(10) Uani 1 1 d . . .
H39 H 0.5716 0.5087 0.4042 0.054 Uiso 1 1 calc R . .
C40 C 0.4641(4) 0.50909(8) 0.2186(4) 0.0395(9) Uani 1 1 d . . .
C41 C 0.3634(4) 0.52670(8) 0.1272(3) 0.0351(8) Uani 1 1 d . . .
H41 H 0.3383 0.5179 0.0425 0.042 Uiso 1 1 calc R . .
C42 C 0.2991(4) 0.55781(7) 0.1624(3) 0.0287(8) Uani 1 1 d . . .
H42 H 0.2312 0.5700 0.1004 0.034 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
F F 0.0171 0.0103 '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'
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'
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
C1 N1 C14 122.0(2) . . ?
C1 N1 C13 112.8(2) . . ?
C14 N1 C13 106.2(2) . . ?
C16 N2 C13 119.4(2) . . ?
C16 N2 C15 119.2(2) . . ?
C13 N2 C15 108.7(2) . . ?
C22 N3 C35 121.7(2) . . ?
C22 N3 C34 112.6(2) . . ?
C35 N3 C34 106.7(2) . . ?
C37 N4 C34 118.8(2) . . ?
C37 N4 C36 119.3(2) . . ?
C34 N4 C36 108.6(2) . . ?
C2 C1 N1 122.8(3) . . ?
C2 C1 C6 120.2(3) . . ?
N1 C1 C6 117.0(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C7 123.9(3) . . ?
C1 C6 C7 117.9(3) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 C6 122.7(3) . . ?
C12 C7 C6 118.7(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 C13 124.3(3) . . ?
C7 C12 C13 115.5(2) . . ?
N2 C13 N1 103.2(2) . . ?
N2 C13 C12 118.0(2) . . ?
N1 C13 C12 107.6(2) . . ?
N2 C13 H13 109.2 . . ?
N1 C13 H13 109.2 . . ?
C12 C13 H13 109.2 . . ?
N1 C14 C15 101.0(2) . . ?
N1 C14 H14A 111.6 . . ?
C15 C14 H14A 111.6 . . ?
N1 C14 H14B 111.6 . . ?
C15 C14 H14B 111.6 . . ?
H14A C14 H14B 109.4 . . ?
N2 C15 C14 104.2(2) . . ?
N2 C15 H15A 110.9 . . ?
C14 C15 H15A 110.9 . . ?
N2 C15 H15B 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C21 C16 N2 120.6(3) . . ?
C21 C16 C17 117.4(3) . . ?
N2 C16 C17 121.9(3) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
F2 C19 C20 118.8(3) . . ?
F2 C19 C18 119.2(3) . . ?
C20 C19 C18 122.0(3) . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C16 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C23 C22 N3 123.2(3) . . ?
C23 C22 C27 119.9(3) . . ?
N3 C22 C27 116.9(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 118.3(3) . . ?
C26 C27 C28 124.3(3) . . ?
C22 C27 C28 117.3(2) . . ?
C29 C28 C33 118.7(3) . . ?
C29 C28 C27 122.8(3) . . ?
C33 C28 C27 118.5(2) . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.7(3) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C28 120.0(3) . . ?
C32 C33 C34 124.8(3) . . ?
C28 C33 C34 115.2(2) . . ?
N4 C34 N3 103.2(2) . . ?
N4 C34 C33 117.6(2) . . ?
N3 C34 C33 107.3(2) . . ?
N4 C34 H34 109.4 . . ?
N3 C34 H34 109.4 . . ?
C33 C34 H34 109.4 . . ?
N3 C35 C36 101.0(2) . . ?
N3 C35 H35A 111.6 . . ?
C36 C35 H35A 111.6 . . ?
N3 C35 H35B 111.6 . . ?
C36 C35 H35B 111.6 . . ?
H35A C35 H35B 109.4 . . ?
N4 C36 C35 104.6(2) . . ?
N4 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
N4 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C38 C37 N4 120.8(3) . . ?
C38 C37 C42 117.6(3) . . ?
N4 C37 C42 121.6(3) . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 C38 119.3(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 F1 118.6(3) . . ?
C39 C40 C41 122.0(3) . . ?
F1 C40 C41 119.4(3) . . ?
C40 C41 C42 119.0(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C37 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
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
F2 C19 1.370(3) . ?
F1 C40 1.364(3) . ?
N1 C1 1.401(4) . ?
N1 C14 1.456(4) . ?
N1 C13 1.464(3) . ?
N2 C16 1.402(4) . ?
N2 C13 1.456(3) . ?
N2 C15 1.479(4) . ?
N3 C22 1.399(4) . ?
N3 C35 1.460(3) . ?
N3 C34 1.464(3) . ?
N4 C37 1.399(4) . ?
N4 C34 1.461(3) . ?
N4 C36 1.481(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.411(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.471(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.405(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.504(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.515(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.401(4) . ?
C16 C17 1.402(4) . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(4) . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.387(4) . ?
C22 C27 1.413(4) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.481(4) . ?
C28 C29 1.397(4) . ?
C28 C33 1.407(4) . ?
C29 C30 1.382(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.509(4) . ?
C34 H34 0.9800 . ?
C35 C36 1.515(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.398(4) . ?
C37 C42 1.401(4) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.363(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.366(4) . ?
C41 C42 1.384(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
loop_
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1 PubChem 139091294
