#------------------------------------------------------------------------------
#$Date: 2025-08-19 15:18:28 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301805 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/74/2227473.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_2227473
loop_
_publ_author_name
'Giffin, Nick A.'
'Hendsbee, Arthur D.'
'Masuda, Jason D.'
_publ_section_title
;
 1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene
;
_journal_coeditor_code           HB5563
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2194
_journal_paper_doi               10.1107/S1600536810029922
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H38 N2'
_chemical_formula_moiety         'C27 H38 N2'
_chemical_formula_sum            'C27 H38 N2'
_chemical_formula_weight         390.59
_chemical_name_systematic
;
1,3-Bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene
;
_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                 93.090(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.835(7)
_cell_length_b                   5.922(2)
_cell_length_c                   19.694(7)
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.24
_cell_volume                     2426.4(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22607
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.135
_refine_ls_extinction_coef       0.0031(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0419P)²+0.6416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                3326
_reflns_number_total             4259
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb5563.cif
_cod_data_source_block           I
_cod_original_cell_volume        2426.2(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227473
_cod_database_fobs_code          2227473
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.21083(5) 0.66151(18) 0.15446(5) 0.0270(3) Uani d . 1 A 1
N N2 0.30506(5) 0.79278(17) 0.17711(5) 0.0263(3) Uani d . 1 A 1
C C1 0.24262(6) 0.8528(2) 0.17156(6) 0.0252(3) Uani d . 1 A 1
C C2 0.25298(6) 0.4697(2) 0.13858(8) 0.0379(4) Uani d . 1 A 1
H H2A 0.2557 0.4496 0.0889 0.046 Uiso calc R 1 A 1
H H2B 0.2382 0.3272 0.1589 0.046 Uiso calc R 1 A 1
C C3 0.31647(6) 0.5471(2) 0.17175(8) 0.0369(4) Uani d . 1 A 1
H H3A 0.3248 0.4771 0.2170 0.044 Uiso calc R 1 A 1
H H3B 0.3528 0.5136 0.1429 0.044 Uiso calc R 1 A 1
C C4 0.35630(6) 0.9431(2) 0.19756(6) 0.0251(3) Uani d . 1 A 1
C C5 0.36374(6) 1.0164(2) 0.26515(7) 0.0286(3) Uani d . 1 A 1
C C6 0.41414(6) 1.1635(2) 0.28223(7) 0.0327(3) Uani d . 1 A 1
H H6A 0.4197 1.2172 0.3276 0.039 Uiso calc R 1 A 1
C C7 0.45624(6) 1.2329(2) 0.23476(7) 0.0330(3) Uani d . 1 A 1
H H7A 0.4904 1.3331 0.2475 0.040 Uiso calc R 1 A 1
C C8 0.44864(6) 1.1564(2) 0.16868(7) 0.0301(3) Uani d . 1 A 1
H H8A 0.4779 1.2043 0.1363 0.036 Uiso calc R 1 A 1
C C9 0.39891(6) 1.0107(2) 0.14862(6) 0.0268(3) Uani d . 1 A 1
C C10 0.39200(6) 0.9307(2) 0.07521(7) 0.0324(3) Uani d . 1 . .
H H10A 0.3536 0.8297 0.0707 0.039 Uiso calc R 1 A 1
C C11 0.45050(7) 0.7930(3) 0.05695(8) 0.0427(4) Uani d . 1 A .
H H11A 0.4566 0.6670 0.0889 0.064 Uiso calc R 1 . .
H H11B 0.4888 0.8896 0.0596 0.064 Uiso calc R 1 . .
H H11C 0.4437 0.7340 0.0106 0.064 Uiso calc R 1 . .
C C12 0.38055(8) 1.1287(3) 0.02624(7) 0.0461(4) Uani d . 1 A .
H H12A 0.3424 1.2128 0.0387 0.069 Uiso calc R 1 . .
H H12B 0.3739 1.0714 -0.0203 0.069 Uiso calc R 1 . .
H H12C 0.4180 1.2290 0.0290 0.069 Uiso calc R 1 . .
C C13 0.31902(7) 0.9415(3) 0.31916(7) 0.0366(3) Uani d . 1 . .
H H13A 0.2890 0.8257 0.2984 0.044 Uiso calc R 1 A 1
C C14 0.27892(8) 1.1385(3) 0.34266(9) 0.0580(5) Uani d . 1 A .
H H14A 0.2547 1.2044 0.3035 0.087 Uiso calc R 1 . .
H H14B 0.3073 1.2533 0.3639 0.087 Uiso calc R 1 . .
H H14C 0.2489 1.0847 0.3757 0.087 Uiso calc R 1 . .
C C15 0.35625(8) 0.8326(3) 0.37951(8) 0.0608(5) Uani d . 1 A .
H H15A 0.3810 0.7042 0.3636 0.091 Uiso calc R 1 . .
H H15B 0.3260 0.7799 0.4125 0.091 Uiso calc R 1 . .
H H15C 0.3856 0.9438 0.4011 0.091 Uiso calc R 1 . .
C C16 0.14366(6) 0.6519(2) 0.13366(6) 0.0268(3) Uani d . 1 . .
C C17 0.10301(6) 0.5242(2) 0.17292(7) 0.0320(3) Uani d U 1 A .
C C18 0.03883(6) 0.5047(3) 0.15029(8) 0.0390(4) Uani d . 1 . .
H H18A 0.0104 0.4177 0.1759 0.047 Uiso calc R 1 A .
C C19 0.01594(7) 0.6089(3) 0.09170(8) 0.0431(4) Uani d . 1 A .
H H19A -0.0280 0.5931 0.0770 0.052 Uiso calc R 1 . .
C C20 0.05626(7) 0.7360(3) 0.05408(7) 0.0408(4) Uani d . 1 . .
H H20A 0.0396 0.8082 0.0138 0.049 Uiso calc R 1 A .
C C21 0.12121(6) 0.7610(2) 0.07385(7) 0.0317(3) Uani d U 1 A .
C C22B 0.1629(5) 0.9020(16) 0.0300(6) 0.0390(10) Uani d PU 0.74(2) A 1
H H22A 0.2022 0.9410 0.0591 0.047 Uiso calc PR 0.74(2) A 1
C C23B 0.1861(4) 0.7654(14) -0.0289(4) 0.0624(15) Uani d PU 0.74(2) A 1
H H23A 0.2075 0.6282 -0.0116 0.094 Uiso calc PR 0.74(2) A 1
H H23B 0.2164 0.8558 -0.0539 0.094 Uiso calc PR 0.74(2) A 1
H H23C 0.1493 0.7240 -0.0595 0.094 Uiso calc PR 0.74(2) A 1
C C24B 0.1334(4) 1.1277(10) 0.0058(4) 0.0546(15) Uani d PU 0.74(2) A 1
H H24A 0.1183 1.2108 0.0449 0.082 Uiso calc PR 0.74(2) A 1
H H24B 0.0972 1.0989 -0.0269 0.082 Uiso calc PR 0.74(2) A 1
H H24C 0.1660 1.2175 -0.0161 0.082 Uiso calc PR 0.74(2) A 1
C C22A 0.1707(15) 0.880(4) 0.0293(14) 0.037(2) Uani d PU 0.26(2) A 2
H H22B 0.2152 0.8825 0.0512 0.045 Uiso calc PR 0.26(2) A 2
C C23A 0.1669(12) 0.755(4) -0.0425(9) 0.056(3) Uani d PU 0.26(2) A 2
H H23D 0.1970 0.8264 -0.0726 0.083 Uiso calc PR 0.26(2) A 2
H H23E 0.1231 0.7667 -0.0630 0.083 Uiso calc PR 0.26(2) A 2
H H23F 0.1783 0.5958 -0.0361 0.083 Uiso calc PR 0.26(2) A 2
C C24A 0.1448(11) 1.106(3) 0.0164(12) 0.044(3) Uani d PU 0.26(2) A 2
H H24D 0.1483 1.1944 0.0585 0.066 Uiso calc PR 0.26(2) A 2
H H24E 0.0995 1.0942 0.0006 0.066 Uiso calc PR 0.26(2) A 2
H H24F 0.1690 1.1802 -0.0185 0.066 Uiso calc PR 0.26(2) A 2
C C25B 0.1227(4) 0.4253(16) 0.2422(5) 0.0339(9) Uani d PU 0.599(8) A 1
H H25A 0.1698 0.4534 0.2505 0.041 Uiso calc PR 0.599(8) A 1
C C26B 0.1126(4) 0.1722(14) 0.2434(5) 0.0444(11) Uani d PU 0.599(8) A 1
H H26A 0.1338 0.1030 0.2053 0.067 Uiso calc PR 0.599(8) A 1
H H26B 0.0665 0.1392 0.2392 0.067 Uiso calc PR 0.599(8) A 1
H H26C 0.1310 0.1106 0.2864 0.067 Uiso calc PR 0.599(8) A 1
C C27B 0.0885(3) 0.5341(5) 0.30107(14) 0.0470(10) Uani d PU 0.599(8) A 1
H H27A 0.0932 0.6986 0.2989 0.070 Uiso calc PR 0.599(8) A 1
H H27B 0.1077 0.4787 0.3445 0.070 Uiso calc PR 0.599(8) A 1
H H27C 0.0428 0.4945 0.2974 0.070 Uiso calc PR 0.599(8) A 1
C C25A 0.1323(7) 0.398(2) 0.2352(7) 0.0383(16) Uani d PU 0.401(8) A 2
H H25B 0.1779 0.3604 0.2266 0.046 Uiso calc PR 0.401(8) A 2
C C26A 0.0966(7) 0.178(2) 0.2496(10) 0.065(3) Uani d PU 0.401(8) A 2
H H26D 0.1186 0.0995 0.2882 0.097 Uiso calc PR 0.401(8) A 2
H H26E 0.0961 0.0802 0.2094 0.097 Uiso calc PR 0.401(8) A 2
H H26F 0.0523 0.2121 0.2606 0.097 Uiso calc PR 0.401(8) A 2
C C27A 0.1321(4) 0.5605(9) 0.2935(2) 0.0548(18) Uani d PU 0.401(8) A 2
H H27D 0.1528 0.4903 0.3340 0.082 Uiso calc PR 0.401(8) A 2
H H27E 0.0876 0.6000 0.3024 0.082 Uiso calc PR 0.401(8) A 2
H H27F 0.1556 0.6974 0.2821 0.082 Uiso calc PR 0.401(8) A 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C16 . . 124.27(10) ?
C1 N1 C2 . . 114.15(10) ?
C16 N1 C2 . . 119.28(10) ?
C1 N2 C4 . . 124.14(11) ?
C1 N2 C3 . . 114.32(10) ?
C4 N2 C3 . . 120.77(10) ?
N1 C1 N2 . . 104.98(11) ?
N1 C2 C3 . . 101.04(11) ?
N1 C2 H2A . . 111.6 ?
C3 C2 H2A . . 111.6 ?
N1 C2 H2B . . 111.6 ?
C3 C2 H2B . . 111.6 ?
H2A C2 H2B . . 109.4 ?
N2 C3 C2 . . 100.85(10) ?
N2 C3 H3A . . 111.6 ?
C2 C3 H3A . . 111.6 ?
N2 C3 H3B . . 111.6 ?
C2 C3 H3B . . 111.6 ?
H3A C3 H3B . . 109.4 ?
C5 C4 C9 . . 121.50(12) ?
C5 C4 N2 . . 120.20(11) ?
C9 C4 N2 . . 118.29(11) ?
C6 C5 C4 . . 117.85(12) ?
C6 C5 C13 . . 119.82(12) ?
C4 C5 C13 . . 122.33(12) ?
C7 C6 C5 . . 121.48(13) ?
C7 C6 H6A . . 119.3 ?
C5 C6 H6A . . 119.3 ?
C6 C7 C8 . . 119.80(12) ?
C6 C7 H7A . . 120.1 ?
C8 C7 H7A . . 120.1 ?
C7 C8 C9 . . 121.22(13) ?
C7 C8 H8A . . 119.4 ?
C9 C8 H8A . . 119.4 ?
C8 C9 C4 . . 118.13(12) ?
C8 C9 C10 . . 119.64(12) ?
C4 C9 C10 . . 122.22(11) ?
C9 C10 C11 . . 110.78(11) ?
C9 C10 C12 . . 111.37(12) ?
C11 C10 C12 . . 111.15(12) ?
C9 C10 H10A . . 107.8 ?
C11 C10 H10A . . 107.8 ?
C12 C10 H10A . . 107.8 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C5 C13 C14 . . 110.94(12) ?
C5 C13 C15 . . 111.32(12) ?
C14 C13 C15 . . 110.57(13) ?
C5 C13 H13A . . 108.0 ?
C14 C13 H13A . . 108.0 ?
C15 C13 H13A . . 108.0 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C21 . . 121.95(12) ?
C17 C16 N1 . . 118.22(11) ?
C21 C16 N1 . . 119.78(11) ?
C18 C17 C16 . . 117.89(13) ?
C18 C17 C25B . . 117.6(4) ?
C16 C17 C25B . . 124.2(4) ?
C18 C17 C25A . . 123.3(6) ?
C16 C17 C25A . . 118.6(6) ?
C19 C18 C17 . . 121.12(13) ?
C19 C18 H18A . . 119.4 ?
C17 C18 H18A . . 119.4 ?
C18 C19 C20 . . 120.34(13) ?
C18 C19 H19A . . 119.8 ?
C20 C19 H19A . . 119.8 ?
C19 C20 C21 . . 121.30(14) ?
C19 C20 H20A . . 119.3 ?
C21 C20 H20A . . 119.3 ?
C20 C21 C16 . . 117.39(13) ?
C20 C21 C22B . . 118.6(4) ?
C16 C21 C22B . . 124.0(4) ?
C20 C21 C22A . . 123.5(12) ?
C16 C21 C22A . . 118.7(11) ?
C21 C22B C23B . . 111.1(7) ?
C21 C22B C24B . . 115.2(6) ?
C23B C22B C24B . . 111.4(8) ?
C21 C22B H22A . . 106.2 ?
C23B C22B H22A . . 106.2 ?
C24B C22B H22A . . 106.2 ?
C22B C23B H23A . . 109.5 ?
C22B C23B H23B . . 109.5 ?
H23A C23B H23B . . 109.5 ?
C22B C23B H23C . . 109.5 ?
H23A C23B H23C . . 109.5 ?
H23B C23B H23C . . 109.5 ?
C22B C24B H24A . . 109.5 ?
C22B C24B H24B . . 109.5 ?
H24A C24B H24B . . 109.5 ?
C22B C24B H24C . . 109.5 ?
H24A C24B H24C . . 109.5 ?
H24B C24B H24C . . 109.5 ?
C24A C22A C21 . . 105.2(18) ?
C24A C22A C23A . . 106(2) ?
C21 C22A C23A . . 107(2) ?
C24A C22A H22B . . 112.9 ?
C21 C22A H22B . . 112.9 ?
C23A C22A H22B . . 112.9 ?
C22A C23A H23D . . 109.5 ?
C22A C23A H23E . . 109.5 ?
H23D C23A H23E . . 109.5 ?
C22A C23A H23F . . 109.5 ?
H23D C23A H23F . . 109.5 ?
H23E C23A H23F . . 109.5 ?
C22A C24A H24D . . 109.5 ?
C22A C24A H24E . . 109.5 ?
H24D C24A H24E . . 109.5 ?
C22A C24A H24F . . 109.5 ?
H24D C24A H24F . . 109.5 ?
H24E C24A H24F . . 109.5 ?
C26B C25B C17 . . 111.3(7) ?
C26B C25B C27B . . 109.5(7) ?
C17 C25B C27B . . 113.7(6) ?
C26B C25B H25A . . 107.4 ?
C17 C25B H25A . . 107.4 ?
C27B C25B H25A . . 107.4 ?
C25B C26B H26A . . 109.5 ?
C25B C26B H26B . . 109.5 ?
H26A C26B H26B . . 109.5 ?
C25B C26B H26C . . 109.5 ?
H26A C26B H26C . . 109.5 ?
H26B C26B H26C . . 109.5 ?
C25B C27B H27A . . 109.5 ?
C25B C27B H27B . . 109.5 ?
H27A C27B H27B . . 109.5 ?
C25B C27B H27C . . 109.5 ?
H27A C27B H27C . . 109.5 ?
H27B C27B H27C . . 109.5 ?
C27A C25A C17 . . 106.4(9) ?
C27A C25A C26A . . 112.5(11) ?
C17 C25A C26A . . 112.7(12) ?
C27A C25A H25B . . 108.4 ?
C17 C25A H25B . . 108.4 ?
C26A C25A H25B . . 108.4 ?
C25A C26A H26D . . 109.5 ?
C25A C26A H26E . . 109.5 ?
H26D C26A H26E . . 109.5 ?
C25A C26A H26F . . 109.5 ?
H26D C26A H26F . . 109.5 ?
H26E C26A H26F . . 109.5 ?
C25A C27A H27D . . 109.5 ?
C25A C27A H27E . . 109.5 ?
H27D C27A H27E . . 109.5 ?
C25A C27A H27F . . 109.5 ?
H27D C27A H27F . . 109.5 ?
H27E C27A H27F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.3458(16) ?
N1 C16 . 1.4380(16) ?
N1 C2 . 1.4793(17) ?
N2 C1 . 1.3474(16) ?
N2 C4 . 1.4309(16) ?
N2 C3 . 1.4790(17) ?
C2 C3 . 1.5144(19) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.4007(18) ?
C4 C9 . 1.4034(18) ?
C5 C6 . 1.3915(19) ?
C5 C13 . 1.5176(19) ?
C6 C7 . 1.379(2) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.3791(19) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.3894(18) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.5205(19) ?
C10 C11 . 1.526(2) ?
C10 C12 . 1.529(2) ?
C10 H10A . 1.0000 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.521(2) ?
C13 C15 . 1.527(2) ?
C13 H13A . 1.0000 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 C17 . 1.3992(19) ?
C16 C21 . 1.4015(18) ?
C17 C18 . 1.3913(19) ?
C17 C25B . 1.521(11) ?
C17 C25A . 1.534(18) ?
C18 C19 . 1.371(2) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.374(2) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.3959(19) ?
C20 H20A . 0.9500 ?
C21 C22B . 1.509(9) ?
C21 C22A . 1.56(3) ?
C22B C23B . 1.515(9) ?
C22B C24B . 1.537(6) ?
C22B H22A . 1.0000 ?
C23B H23A . 0.9800 ?
C23B H23B . 0.9800 ?
C23B H23C . 0.9800 ?
C24B H24A . 0.9800 ?
C24B H24B . 0.9800 ?
C24B H24C . 0.9800 ?
C22A C24A . 1.458(17) ?
C22A C23A . 1.59(3) ?
C22A H22B . 1.0000 ?
C23A H23D . 0.9800 ?
C23A H23E . 0.9800 ?
C23A H23F . 0.9800 ?
C24A H24D . 0.9800 ?
C24A H24E . 0.9800 ?
C24A H24F . 0.9800 ?
C25B C26B . 1.514(11) ?
C25B C27B . 1.535(6) ?
C25B H25A . 1.0000 ?
C26B H26A . 0.9800 ?
C26B H26B . 0.9800 ?
C26B H26C . 0.9800 ?
C27B H27A . 0.9800 ?
C27B H27B . 0.9800 ?
C27B H27C . 0.9800 ?
C25A C27A . 1.497(10) ?
C25A C26A . 1.537(18) ?
C25A H25B . 1.0000 ?
C26A H26D . 0.9800 ?
C26A H26E . 0.9800 ?
C26A H26F . 0.9800 ?
C27A H27D . 0.9800 ?
C27A H27E . 0.9800 ?
C27A H27F . 0.9800 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10883669
