#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:29:47 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/80/4038064.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_4038064
loop_
_publ_author_name
'Kour, Jaspreet'
'Venkateswarlu, Vunnam'
'Verma, Praveen K.'
'Hussain, Yaseen'
'Dubey, Gurudutt'
'Bharatam, Prasad V.'
'Sahoo, Subash C.'
'Sawant, Sanghapal D.'
_publ_section_title
;
 Oxone-DMSO Triggered Methylene Insertion and
 C(sp²)-C(sp³)-H-C(sp²) Bond Formation to
 Access Functional Bis-Heterocycles.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4951
_journal_page_last               4962
_journal_paper_doi               10.1021/acs.joc.9b03477
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C22 H22 Br N5'
_chemical_formula_sum            'C22 H22 Br N5'
_chemical_formula_weight         436.35
_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
_audit_creation_date             2019-04-01
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.145(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7052(2)
_cell_length_b                   48.2715(12)
_cell_length_c                   7.5578(2)
_cell_measurement_reflns_used    12157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6670
_cell_measurement_theta_min      3.2710
_cell_volume                     1999.32(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -38.00 -11.78   0.38   10.00    --   -9.95 113.00  16.00   69
  2  ω      6.00  48.18   0.38   10.00    --   10.22-113.00 -75.00  111
  3  ω    -74.00   6.18   0.38   10.00    --   -9.95 -77.00  30.00  211
  4  ω    -80.00   0.18   0.38   10.00    --   -9.95 -19.00-120.00  211
  5  ω    -22.00   4.22   0.38   10.00    --   -9.95  38.00-150.00   69
  6  ω    -35.00  -6.88   0.38   10.00    --   10.22 120.00-152.70   74
  7  ω      7.00  42.34   0.38   10.00    --   10.22 -99.00-150.00   93
  8  ω    -18.00  39.00   0.38   10.00    --   10.22 -99.00 -60.00  150
  9  ω     20.00  58.00   0.38   10.00    --   10.22-125.00-180.00  100
 10  ω      3.00  58.10   0.38   10.00    --   10.22-125.00  30.00  145
 11  ω    -53.00  23.00   0.38   10.00    --   10.22 -38.00-180.00  200
 12  ω    -37.00  -7.74   0.38   10.00    --   10.22 130.00 -50.18   77
 13  ω    -19.00   9.12   0.38   10.00    --   10.22 -99.00 150.00   74
 14  ω    -42.00 -13.88   0.38   10.00    --   10.22 -19.00  30.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23405
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.453
_diffrn_reflns_theta_min         3.275
_diffrn_source                   'microfocus sealed tube X-ray'
_diffrn_source_type              'spernova (Mo) X-ray'
_exptl_absorpt_coefficient_mu    2.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colurless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       rod
_exptl_crystal_F_000             896
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.050
_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     293
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0316P)²+1.2990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3294
_reflns_number_total             4338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b03477_si_001.cif
_cod_data_source_block           sub-kas-csir
_cod_depositor_comments          'Adding full bibliography for 4038064.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4038064
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C18(0.5) H18(0.5) C19(0.5) H19(0.5) C21(0.5) H21(0.5) C22(0.5)
 H22(0.5) C18A(0.5) H18A(0.5) C19A(0.5) H19A(0.5) C21A(0.5) H21A(0.5) C22A(0.5)
 H22A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C2(H2), C18(H18), C19(H19), C21(H21), C22(H22),
 C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_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
;
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
Br1 Br -0.16479(6) 0.44321(2) 0.67295(4) 0.05341(12) Uani 1 1 d . . . . .
N4 N 0.1532(4) 0.56302(4) 0.8257(3) 0.0341(5) Uani 1 1 d . . . . .
N5 N 0.3836(4) 0.56738(5) 0.9379(3) 0.0387(5) Uani 1 1 d . . . . .
N1 N 0.5876(4) 0.68147(5) 0.6808(3) 0.0454(6) Uani 1 1 d . . . . .
N2 N 0.4846(5) 0.66714(5) 0.5201(3) 0.0505(6) Uani 1 1 d . . . . .
C20 C -0.0628(5) 0.48044(5) 0.7228(3) 0.0351(6) Uani 1 1 d . . . . .
C12 C 0.1911(4) 0.60814(5) 0.8534(3) 0.0364(6) Uani 1 1 d . . . . .
C13 C 0.4041(5) 0.59463(6) 0.9552(3) 0.0378(6) Uani 1 1 d . . . . .
C14 C 0.0326(4) 0.58747(5) 0.7730(3) 0.0344(6) Uani 1 1 d . . . . .
C8 C 0.3221(5) 0.65088(6) 0.5607(4) 0.0456(7) Uani 1 1 d . . . . .
C6 C 0.4887(5) 0.67368(6) 0.8189(4) 0.0440(7) Uani 1 1 d . . . . .
C1 C 0.7743(5) 0.70062(6) 0.6776(4) 0.0489(7) Uani 1 1 d . . . . .
C7 C 0.3169(5) 0.65404(5) 0.7454(4) 0.0418(6) Uani 1 1 d . . . . .
C11 C 0.1494(5) 0.63906(6) 0.8365(4) 0.0458(7) Uani 1 1 d . . . . .
H11A H -0.018107 0.642458 0.766068 0.055 Uiso 1 1 calc R . . . .
H11B H 0.171200 0.646736 0.958576 0.055 Uiso 1 1 calc R . . . .
N3 N 0.8422(6) 0.71766(6) 0.8188(5) 0.0788(9) Uani 1 1 d . . . . .
C15 C 0.6328(5) 0.60731(6) 1.0746(4) 0.0545(8) Uani 1 1 d . . . . .
H15A H 0.595690 0.617596 1.172130 0.082 Uiso 1 1 calc GR . . . .
H15B H 0.701568 0.619523 1.002054 0.082 Uiso 1 1 calc GR . . . .
H15C H 0.747933 0.592953 1.126216 0.082 Uiso 1 1 calc GR . . . .
C16 C -0.2204(5) 0.58954(6) 0.6464(4) 0.0503(7) Uani 1 1 d . . . . .
H16A H -0.226990 0.580363 0.532360 0.075 Uiso 1 1 calc GR . . . .
H16B H -0.263272 0.608682 0.622813 0.075 Uiso 1 1 calc GR . . . .
H16C H -0.333103 0.580883 0.702683 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.1665(7) 0.63237(7) 0.4171(4) 0.0693(10) Uani 1 1 d . . . . .
H10A H 0.217816 0.633536 0.306674 0.104 Uiso 1 1 calc GR . . . .
H10B H -0.000862 0.638051 0.391350 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.182494 0.613606 0.461016 0.104 Uiso 1 1 calc GR . . . .
C5 C 0.8744(6) 0.70082(7) 0.5317(5) 0.0587(8) Uani 1 1 d . . . . .
H5 H 0.819488 0.688603 0.433735 0.070 Uiso 1 1 calc R . . . .
C4 C 1.0578(6) 0.71952(8) 0.5337(6) 0.0710(10) Uani 1 1 d . . . . .
H4 H 1.128674 0.720120 0.436809 0.085 Uiso 1 1 calc R . . . .
C9 C 0.5644(7) 0.68485(7) 1.0100(4) 0.0687(9) Uani 1 1 d . . . . .
H9A H 0.738259 0.683338 1.058589 0.103 Uiso 1 1 calc GR . . . .
H9B H 0.486377 0.674452 1.086005 0.103 Uiso 1 1 calc GR . . . .
H9C H 0.517297 0.703957 1.008766 0.103 Uiso 1 1 calc GR . . . .
C3 C 1.1338(7) 0.73707(8) 0.6790(7) 0.0797(11) Uani 1 1 d . . . . .
H3 H 1.258163 0.749769 0.684555 0.096 Uiso 1 1 calc R . . . .
C2 C 1.0225(8) 0.73551(9) 0.8161(7) 0.0935(13) Uani 1 1 d . . . . .
H2 H 1.074602 0.747617 0.915017 0.112 Uiso 1 1 calc R . . . .
C18 C -0.1492(9) 0.52653(11) 0.8033(7) 0.0356(11) Uani 0.5 1 d . . P A 1
H18 H -0.253226 0.539032 0.836829 0.043 Uiso 0.5 1 calc R . P A 1
C19 C -0.2179(9) 0.49925(11) 0.7675(7) 0.0356(11) Uani 0.5 1 d . . P A 1
H19 H -0.371077 0.493520 0.773635 0.043 Uiso 0.5 1 calc R . P A 1
C21 C 0.1531(9) 0.48658(11) 0.8456(8) 0.0361(12) Uani 0.5 1 d . . P A 1
H21 H 0.254489 0.472571 0.908461 0.043 Uiso 0.5 1 calc R . P A 1
C22 C 0.2199(9) 0.51404(11) 0.8757(8) 0.0369(12) Uani 0.5 1 d . . P A 1
H22 H 0.369222 0.518256 0.958897 0.044 Uiso 0.5 1 calc R . P A 1
C18A C -0.1438(9) 0.52828(12) 0.6533(7) 0.0403(13) Uani 0.5 1 d . . P A 2
H18A H -0.240924 0.542190 0.584988 0.048 Uiso 0.5 1 calc R . P A 2
C19A C -0.2131(9) 0.50074(11) 0.6237(7) 0.0370(12) Uani 0.5 1 d . . P A 2
H19A H -0.359064 0.496029 0.537957 0.044 Uiso 0.5 1 calc R . P A 2
C21A C 0.1702(9) 0.48844(11) 0.7209(8) 0.0371(12) Uani 0.5 1 d . . P A 2
H21A H 0.278089 0.475562 0.696035 0.045 Uiso 0.5 1 calc R . P A 2
C22A C 0.2411(9) 0.51611(11) 0.7570(8) 0.0364(12) Uani 0.5 1 d . . P A 2
H22A H 0.398075 0.521663 0.759479 0.044 Uiso 0.5 1 calc R . P A 2
C17 C 0.0763(4) 0.53511(5) 0.7887(3) 0.0312(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'
Br Br -0.2901 2.4595 '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
N5 N4 C14 111.5(2) . . ?
N5 N4 C17 117.3(2) . . ?
C14 N4 C17 131.1(2) . . ?
C13 N5 N4 104.9(2) . . ?
N2 N1 C1 116.8(2) . . ?
C6 N1 N2 111.6(2) . . ?
C6 N1 C1 131.6(2) . . ?
C8 N2 N1 104.5(2) . . ?
C19 C20 Br1 119.5(3) . . ?
C21 C20 Br1 121.0(3) . . ?
C21 C20 C19 102.3(3) . . ?
C19A C20 Br1 117.1(3) . . ?
C19A C20 C21A 104.4(4) . . ?
C21A C20 Br1 120.3(3) . . ?
C13 C12 C11 126.6(2) . . ?
C14 C12 C13 105.6(2) . . ?
C14 C12 C11 127.8(2) . . ?
N5 C13 C12 111.6(2) . . ?
N5 C13 C15 120.3(2) . . ?
C12 C13 C15 128.1(2) . . ?
N4 C14 C12 106.4(2) . . ?
N4 C14 C16 124.1(2) . . ?
C12 C14 C16 129.4(3) . . ?
N2 C8 C7 112.1(2) . . ?
N2 C8 C10 120.2(3) . . ?
C7 C8 C10 127.7(3) . . ?
N1 C6 C9 124.7(3) . . ?
C7 C6 N1 106.4(2) . . ?
C7 C6 C9 128.9(3) . . ?
N3 C1 N1 116.6(3) . . ?
N3 C1 C5 123.4(3) . . ?
C5 C1 N1 120.0(3) . . ?
C8 C7 C11 126.1(3) . . ?
C6 C7 C8 105.5(2) . . ?
C6 C7 C11 128.4(3) . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C7 C11 C12 114.1(2) . . ?
C7 C11 H11A 108.7 . . ?
C7 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C1 N3 C2 116.2(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C5 H5 120.7 . . ?
C1 C5 C4 118.6(3) . . ?
C4 C5 H5 120.7 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 118.0(4) . . ?
C2 C3 H3 121.0 . . ?
N3 C2 C3 124.6(4) . . ?
N3 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.7(5) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 118.7 . . ?
C17 C22 C21 122.6(5) . . ?
C17 C22 H22 118.7 . . ?
C19A C18A H18A 120.2 . . ?
C19A C18A C17 119.6(5) . . ?
C17 C18A H18A 120.2 . . ?
C20 C19A C18A 119.2(5) . . ?
C20 C19A H19A 120.4 . . ?
C18A C19A H19A 120.4 . . ?
C20 C21A H21A 120.4 . . ?
C20 C21A C22A 119.3(4) . . ?
C22A C21A H21A 120.4 . . ?
C21A C22A H22A 120.2 . . ?
C17 C22A C21A 119.6(5) . . ?
C17 C22A H22A 120.2 . . ?
N4 C17 C18A 121.6(3) . . ?
C18 C17 N4 120.7(3) . . ?
C22 C17 N4 120.3(3) . . ?
C22 C17 C18 100.7(4) . . ?
C22A C17 N4 118.4(3) . . ?
C22A C17 C18A 103.2(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
Br1 C20 1.894(3) . ?
N4 N5 1.368(3) . ?
N4 C14 1.369(3) . ?
N4 C17 1.420(3) . ?
N5 C13 1.324(3) . ?
N1 N2 1.379(3) . ?
N1 C6 1.370(3) . ?
N1 C1 1.416(4) . ?
N2 C8 1.314(4) . ?
C20 C19 1.374(6) . ?
C20 C21 1.353(6) . ?
C20 C19A 1.378(6) . ?
C20 C21A 1.388(6) . ?
C12 C13 1.405(4) . ?
C12 C14 1.370(4) . ?
C12 C11 1.511(4) . ?
C13 C15 1.496(4) . ?
C14 C16 1.497(4) . ?
C8 C7 1.413(4) . ?
C8 C10 1.493(4) . ?
C6 C7 1.365(4) . ?
C6 C9 1.489(4) . ?
C1 N3 1.318(4) . ?
C1 C5 1.376(4) . ?
C7 C11 1.508(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N3 C2 1.346(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.379(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.359(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.359(6) . ?
C2 H2 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.379(7) . ?
C18 C17 1.385(5) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.381(7) . ?
C22 H22 0.9300 . ?
C22 C17 1.356(6) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.388(8) . ?
C18A C17 1.421(6) . ?
C19A H19A 0.9300 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.400(7) . ?
C22A H22A 0.9300 . ?
C22A C17 1.381(6) . ?
