#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:25:22 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257110 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134969.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_4134969
loop_
_publ_author_name
'Usui, Ryosuke'
'Yamamoto, Katsuya'
'Okajima, Hajime'
'Mutoh, Katsuya'
'Sakamoto, Akira'
'Abe, Jiro'
'Kobayashi, Yoichi'
_publ_section_title
;
 Photochromic Radical Complexes That Show Heterolytic Bond Dissociation.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10132
_journal_page_last               10142
_journal_paper_doi               10.1021/jacs.0c02739
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C33 H21 N3 O'
_chemical_formula_sum            'C33 H21 N3 O'
_chemical_formula_weight         475.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-06
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_cell_angle_alpha                92.607(5)
_cell_angle_beta                 93.237(5)
_cell_angle_gamma                105.501(5)
_cell_formula_units_Z            2
_cell_length_a                   6.8256(4)
_cell_length_b                   12.4886(8)
_cell_length_c                   14.5776(9)
_cell_measurement_reflns_used    4761
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3970
_cell_measurement_theta_min      2.1710
_cell_volume                     1193.14(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω      5.00 109.00   0.50    1.31    --   20.00  54.00  30.00  208
  2  ω    -61.00 -18.00   0.50    1.31    --   20.00  54.00 150.00   86
  3  ω     66.00  92.00   0.50    1.31    --   20.00  54.00 150.00   52
  4  ω    -71.00 -28.00   0.50    1.31    --   20.00  54.00-180.00   86
  5  ω    -12.00 107.00   0.50    1.31    --   20.00  54.00-180.00  238
  6  ω    -74.00 -39.00   0.50    1.31    --   20.00  54.00  90.00   70
  7  ω    -11.00  60.00   0.50    1.31    --   20.00  54.00  90.00  142
  8  ω     69.00 103.00   0.50    1.31    --   20.00  54.00  90.00   68
  9  ω    -71.00 110.00   0.50    1.31    --   20.00  54.00 -30.00  362
 10  ω    -73.00 -46.00   0.50    1.31    --   20.00  54.00  60.00   54
 11  ω      4.00  32.00   0.50    1.31    --   20.00  54.00  60.00   56
 12  ω    -35.00 -10.00   0.50    1.31    --   20.00  54.00   0.00   50
 13  ω    -66.00  24.00   0.50    1.31    --   20.00  54.00 120.00  180
 14  ω    -64.00 -38.00   0.50    1.31    --   20.00  54.00-150.00   52
 15  ω    -67.00 -41.00   0.50    1.31    --   20.00  54.00 -90.00   52
 16  ω     71.00  97.00   0.50    1.31    --   20.00  54.00 -90.00   52
 17  ω    -29.00  -2.00   0.50    1.31    --   20.00  54.00  30.00   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0842199000
_diffrn_orient_matrix_UB_12      -0.0288313000
_diffrn_orient_matrix_UB_13      0.0237469000
_diffrn_orient_matrix_UB_21      0.0081274000
_diffrn_orient_matrix_UB_22      0.0488903000
_diffrn_orient_matrix_UB_23      0.0283574000
_diffrn_orient_matrix_UB_31      -0.0673057000
_diffrn_orient_matrix_UB_32      0.0163158000
_diffrn_orient_matrix_UB_33      -0.0318821000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19675
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.593
_diffrn_reflns_theta_min         1.696
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0533
_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)+(0.0995P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4818
_reflns_number_total             6879
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02739_si_003.cif
_cod_data_source_block           190306_poz-pic
_cod_depositor_comments
;Adding full bibliography for 4134968--4134969.cif.

 Adding full bibliography for 4134968--4134969.cif.
;
_cod_database_code               4134969
_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.
;
_reflns_odcompleteness_completeness 99.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C20(H20), C4(H4), C3(H3), C23(H23), C33(H33), C21(H21), C37(H37),
 C22(H22), C27(H27), C13(H13), C36(H36), C29(H29), C31(H31), C35(H35), C10(H10),
  C34(H34), C30(H30), C12(H12), C28(H28), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.208
_oxdiff_exptl_absorpt_empirical_full_min 0.827
loop_
_space_group_symop_operation_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_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
O8 O 0.53218(15) 0.77460(9) 0.42720(7) 0.0260(2) Uani 1 1 d . . . . .
N25 N 0.51269(16) 0.51843(9) 0.17911(8) 0.0187(2) Uani 1 1 d . . . . .
N17 N 0.62656(17) 0.39146(10) 0.10158(8) 0.0195(2) Uani 1 1 d . . . . .
N1 N 0.14357(17) 0.78471(10) 0.35155(9) 0.0237(3) Uani 1 1 d . . . . .
C18 C 0.63505(19) 0.49796(11) 0.11322(9) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.2604(2) 0.74002(11) 0.30447(10) 0.0205(3) Uani 1 1 d . . . . .
C16 C 0.48748(19) 0.34015(11) 0.16349(9) 0.0189(3) Uani 1 1 d . . . . .
C15 C 0.41472(19) 0.41753(11) 0.21268(10) 0.0187(3) Uani 1 1 d . . . . .
C26 C 0.2695(2) 0.40932(11) 0.28531(10) 0.0194(3) Uani 1 1 d . . . . .
C7 C 0.4615(2) 0.73166(11) 0.33893(10) 0.0201(3) Uani 1 1 d . . . . .
C24 C 0.6679(2) 0.68605(11) 0.12285(9) 0.0199(3) Uani 1 1 d . . . . .
C14 C 0.2190(2) 0.82791(12) 0.44130(10) 0.0238(3) Uani 1 1 d . . . . .
C6 C 0.5777(2) 0.68420(11) 0.28865(10) 0.0210(3) Uani 1 1 d . . . . .
H6 H 0.703086 0.680309 0.314581 0.025 Uiso 1 1 calc R . . . .
C20 C 0.8671(2) 0.62977(12) 0.00618(10) 0.0223(3) Uani 1 1 d . . . . .
H20 H 0.911383 0.575247 -0.025455 0.027 Uiso 1 1 calc R . . . .
C32 C 0.4318(2) 0.21776(11) 0.16646(10) 0.0210(3) Uani 1 1 d . . . . .
C4 C 0.3065(2) 0.64954(11) 0.15843(10) 0.0211(3) Uani 1 1 d . . . . .
H4 H 0.256575 0.623587 0.098541 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4097(2) 0.82281(12) 0.47811(10) 0.0238(3) Uani 1 1 d . . . . .
C19 C 0.73315(19) 0.60290(11) 0.07539(9) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.1934(2) 0.69577(11) 0.21043(10) 0.0220(3) Uani 1 1 d . . . . .
H3 H 0.067172 0.699975 0.185860 0.026 Uiso 1 1 calc R . . . .
C5 C 0.5121(2) 0.63724(11) 0.19208(10) 0.0191(3) Uani 1 1 d . . . . .
C23 C 0.7368(2) 0.79673(12) 0.10361(11) 0.0249(3) Uani 1 1 d . . . . .
H23 H 0.695363 0.851709 0.136083 0.030 Uiso 1 1 calc R . . . .
C33 C 0.5434(2) 0.15816(13) 0.11805(11) 0.0280(3) Uani 1 1 d . . . . .
H33 H 0.653766 0.196622 0.087224 0.034 Uiso 1 1 calc R . . . .
C21 C 0.9326(2) 0.74128(13) -0.01412(11) 0.0283(3) Uani 1 1 d . . . . .
H21 H 1.020019 0.760998 -0.060936 0.034 Uiso 1 1 calc R . . . .
C37 C 0.2649(2) 0.15741(12) 0.21143(10) 0.0260(3) Uani 1 1 d . . . . .
H37 H 0.188032 0.194901 0.244380 0.031 Uiso 1 1 calc R . . . .
C22 C 0.8705(2) 0.82330(13) 0.03390(11) 0.0288(3) Uani 1 1 d . . . . .
H22 H 0.918573 0.897099 0.019491 0.035 Uiso 1 1 calc R . . . .
C27 C 0.0677(2) 0.40783(13) 0.26294(11) 0.0278(3) Uani 1 1 d . . . . .
H27 H 0.024058 0.412524 0.202023 0.033 Uiso 1 1 calc R . . . .
C13 C 0.1005(2) 0.87643(14) 0.49619(11) 0.0311(4) Uani 1 1 d . . . . .
H13 H -0.026824 0.880545 0.472945 0.037 Uiso 1 1 calc R . . . .
C36 C 0.2140(3) 0.04181(13) 0.20694(11) 0.0313(4) Uani 1 1 d . . . . .
H36 H 0.102229 0.002545 0.236515 0.038 Uiso 1 1 calc R . . . .
C29 C -0.0061(2) 0.39208(14) 0.42182(11) 0.0323(4) Uani 1 1 d . . . . .
H29 H -0.097733 0.387008 0.467350 0.039 Uiso 1 1 calc R . . . .
C31 C 0.3305(2) 0.40115(14) 0.37672(11) 0.0300(3) Uani 1 1 d . . . . .
H31 H 0.464678 0.401591 0.392565 0.036 Uiso 1 1 calc R . . . .
C35 C 0.3274(3) -0.01568(13) 0.15907(11) 0.0335(4) Uani 1 1 d . . . . .
H35 H 0.292432 -0.093071 0.156624 0.040 Uiso 1 1 calc R . . . .
C10 C 0.4821(2) 0.86493(13) 0.56663(10) 0.0295(3) Uani 1 1 d . . . . .
H10 H 0.609820 0.861677 0.590003 0.035 Uiso 1 1 calc R . . . .
C34 C 0.4931(3) 0.04274(13) 0.11493(11) 0.0325(4) Uani 1 1 d . . . . .
H34 H 0.570847 0.004715 0.083116 0.039 Uiso 1 1 calc R . . . .
C30 C 0.1932(2) 0.39233(15) 0.44467(11) 0.0355(4) Uani 1 1 d . . . . .
H30 H 0.235532 0.386598 0.505586 0.043 Uiso 1 1 calc R . . . .
C12 C 0.1715(3) 0.91839(15) 0.58491(12) 0.0364(4) Uani 1 1 d . . . . .
H12 H 0.092040 0.950819 0.620997 0.044 Uiso 1 1 calc R . . . .
C28 C -0.0689(2) 0.39936(14) 0.33130(12) 0.0325(4) Uani 1 1 d . . . . .
H28 H -0.203329 0.398597 0.315848 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3609(3) 0.91219(15) 0.62012(12) 0.0359(4) Uani 1 1 d . . . . .
H11 H 0.407224 0.939868 0.680021 0.043 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
_geom_angle_publ_flag
C7 O8 C9 118.28(11) . . ?
C18 N25 C15 107.83(11) . . ?
C18 N25 C5 114.32(11) . . ?
C15 N25 C5 137.76(11) . . ?
C18 N17 C16 104.16(11) . . ?
C2 N1 C14 116.54(12) . . ?
N25 C18 C19 108.22(12) . . ?
N17 C18 N25 112.59(12) . . ?
N17 C18 C19 139.17(13) . . ?
N1 C2 C7 124.41(13) . . ?
N1 C2 C3 119.38(12) . . ?
C3 C2 C7 116.21(12) . . ?
N17 C16 C32 119.39(12) . . ?
C15 C16 N17 111.29(12) . . ?
C15 C16 C32 129.27(12) . . ?
N25 C15 C16 104.12(12) . . ?
N25 C15 C26 122.10(12) . . ?
C16 C15 C26 133.78(12) . . ?
C27 C26 C15 120.41(13) . . ?
C31 C26 C15 120.81(12) . . ?
C31 C26 C27 118.77(13) . . ?
O8 C7 C2 117.98(12) . . ?
C6 C7 O8 119.15(12) . . ?
C6 C7 C2 122.87(13) . . ?
C19 C24 C5 111.80(11) . . ?
C23 C24 C19 121.34(13) . . ?
C23 C24 C5 126.82(13) . . ?
C9 C14 N1 121.85(13) . . ?
C13 C14 N1 119.61(13) . . ?
C13 C14 C9 118.54(14) . . ?
C7 C6 H6 119.0 . . ?
C7 C6 C5 122.08(12) . . ?
C5 C6 H6 119.0 . . ?
C19 C20 H20 121.1 . . ?
C19 C20 C21 117.73(14) . . ?
C21 C20 H20 121.1 . . ?
C33 C32 C16 118.68(13) . . ?
C33 C32 C37 117.97(13) . . ?
C37 C32 C16 123.25(13) . . ?
C3 C4 H4 118.5 . . ?
C3 C4 C5 123.04(13) . . ?
C5 C4 H4 118.5 . . ?
O8 C9 C14 120.94(13) . . ?
O8 C9 C10 117.63(13) . . ?
C10 C9 C14 121.43(13) . . ?
C24 C19 C18 107.00(12) . . ?
C20 C19 C18 132.42(13) . . ?
C20 C19 C24 120.58(13) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.30(12) . . ?
C4 C3 H3 118.8 . . ?
N25 C5 C24 98.56(10) . . ?
N25 C5 C6 112.52(11) . . ?
N25 C5 C4 109.34(10) . . ?
C6 C5 C24 113.04(11) . . ?
C6 C5 C4 113.48(11) . . ?
C4 C5 C24 108.86(11) . . ?
C24 C23 H23 121.1 . . ?
C24 C23 C22 117.90(14) . . ?
C22 C23 H23 121.1 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.41(14) . . ?
C34 C33 H33 119.3 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.49(14) . . ?
C22 C21 H21 119.3 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.24(14) . . ?
C36 C37 H37 119.9 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 C23 120.93(14) . . ?
C21 C22 H22 119.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.29(14) . . ?
C28 C27 H27 119.9 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.39(15) . . ?
C12 C13 H13 119.8 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.87(15) . . ?
C35 C36 H36 119.6 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.79(14) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.68(14) . . ?
C30 C31 H31 119.7 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.50(14) . . ?
C34 C35 H35 120.3 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.99(14) . . ?
C11 C10 H10 120.5 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.99(15) . . ?
C35 C34 H34 120.0 . . ?
C29 C30 C31 120.06(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.11(15) . . ?
C11 C12 H12 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.41(14) . . ?
C29 C28 H28 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.55(16) . . ?
C12 C11 H11 119.7 . . ?
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
O8 C7 1.3802(16) . ?
O8 C9 1.3823(16) . ?
N25 C18 1.3668(17) . ?
N25 C15 1.3846(17) . ?
N25 C5 1.4883(16) . ?
N17 C18 1.3185(17) . ?
N17 C16 1.3966(17) . ?
N1 C2 1.2973(17) . ?
N1 C14 1.4068(18) . ?
C18 C19 1.4520(19) . ?
C2 C7 1.4667(18) . ?
C2 C3 1.4557(19) . ?
C16 C15 1.3887(18) . ?
C16 C32 1.4764(18) . ?
C15 C26 1.4793(18) . ?
C26 C27 1.3922(19) . ?
C26 C31 1.390(2) . ?
C7 C6 1.3398(18) . ?
C24 C19 1.4043(19) . ?
C24 C5 1.5334(19) . ?
C24 C23 1.3831(19) . ?
C14 C9 1.398(2) . ?
C14 C13 1.3974(19) . ?
C6 H6 0.9300 . ?
C6 C5 1.4964(19) . ?
C20 H20 0.9300 . ?
C20 C19 1.3918(18) . ?
C20 C21 1.395(2) . ?
C32 C33 1.3954(19) . ?
C32 C37 1.4021(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.3295(18) . ?
C4 C5 1.5096(18) . ?
C9 C10 1.383(2) . ?
C3 H3 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.396(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.389(2) . ?
C22 H22 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.391(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.384(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(2) . ?
C29 C28 1.379(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.390(2) . ?
C35 H35 0.9300 . ?
C35 C34 1.381(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(2) . ?
C34 H34 0.9300 . ?
C30 H30 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.387(2) . ?
C28 H28 0.9300 . ?
C11 H11 0.9300 . ?
