#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:58:47 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299076 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/03/7160322.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_7160322
loop_
_publ_author_name
'Wang, Qiang'
'Pan, Ya-Lin'
'Liang, Ren-Xiao'
'Hu, Yuan-Yuan'
'Jia, Yi-Xia'
_publ_section_title
;
 Synthesis of 3-propargyl isoindolinones by Pd/Cu-catalyzed
 enantioselective Heck/Sonogashira reaction of enamides.
;
_journal_issue                   5
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1073
_journal_page_last               1077
_journal_paper_doi               10.1039/d4ob01881h
_journal_volume                  23
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C19 H17 N O'
_chemical_formula_sum            'C19 H17 N O'
_chemical_formula_weight         275.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-07-08 deposited with the CCDC.	2024-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.16669(7)
_cell_length_b                   13.97128(11)
_cell_length_c                   14.98548(11)
_cell_measurement_reflns_used    23040
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1060
_cell_measurement_theta_min      4.3050
_cell_volume                     1500.46(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     63.00  89.00   1.00    1.00    --    0.00  38.00-150.00   26
  2  ω    -18.00   8.00   1.00    1.00    --    0.00  38.00-150.00   26
  3  ω    -87.00  18.00   1.00    1.00    --    0.00 -38.00 -30.00  105
  4  ω    -29.00  35.00   1.00    1.00    --    0.00  82.00  30.00   64
  5  ω    -88.00  -1.00   1.00    1.00    --    0.00 -77.00 120.00   87
  6  ω    -28.00  17.00   1.00    1.00    --    0.00 -38.00  30.00   45
  7  ω     51.00  83.00   1.00    1.00    --    0.00  77.00 120.00   32
  8  ω     49.00  81.00   1.00    1.00    --    0.00  38.00 -90.00   32
  9  ω    -89.00 -63.00   1.00    1.00    --    0.00 -38.00  30.00   26
 10  ω     55.00  82.00   1.00    1.00    --    0.00  82.00  30.00   27
 11  ω    -30.00  34.00   1.00    1.00    --    0.00  77.00 120.00   64
 12  ω    -19.00  12.00   1.00    1.00    --    0.00  38.00 -90.00   31
 13  ω    151.00 181.00   1.00    1.00    --   95.80  82.00  30.00   30
 14  ω     64.00  89.00   1.00    1.00    --   95.80  82.00  30.00   25
 15  ω     70.00 100.00   1.00    1.00    --   95.80  64.00 134.14   30
 16  ω    123.00 175.00   1.00    1.00    --   95.80  77.00 -60.00   52
 17  ω     61.00 127.00   1.00    1.00    --   95.80 -82.00-180.00   66
 18  ω    128.00 169.00   1.00    1.00    --   95.80  76.00 165.89   41
 19  ω     65.00  94.00   1.00    1.00    --   95.80  78.00 -37.94   29
 20  ω     78.00 185.00   1.00    1.00    --   95.80  45.00 -90.00  107
 21  ω    110.00 185.00   1.00    1.00    --   95.80  82.00 -30.00   75
 22  ω    157.00 185.00   1.00    1.00    --   95.80  79.00-112.23   28
 23  ω     65.00  91.00   1.00    1.00    --   95.80  82.00   0.00   26
 24  ω     65.00  92.00   1.00    1.00    --   95.80  77.00 -60.00   27
 25  ω     75.00 122.00   1.00    1.00    --   95.80  45.00  90.00   47
 26  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 150.00   26
 27  ω     43.00  78.00   1.00    1.00    --   95.80 -82.00  90.00   35
 28  ω     83.00 125.00   1.00    1.00    --   95.80 -82.00  90.00   42
 29  ω     74.00 132.00   1.00    1.00    --   95.80  61.00  90.00   58
 30  ω    157.00 185.00   1.00    1.00    --   95.80  61.00  90.00   28
 31  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -30.00   26
 32  ω     63.00 185.00   1.00    1.00    --   95.80  82.00-180.00  122
 33  ω     64.00  94.00   1.00    1.00    --   95.80  79.00-112.23   30
 34  ω     65.00 114.00   1.00    1.00    --   95.80  76.00 165.89   49
 35  ω     83.00 108.00   1.00    1.00    --   95.80 -82.00-120.00   25
 36  ω     32.00  69.00   1.00    1.00    --   95.80 -82.00-120.00   37
 37  ω    156.00 183.00   1.00    1.00    --   95.80  77.00  60.00   27
 38  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  30.00   25
 39  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -60.00   25
 40  ω    129.00 155.00   1.00    1.00    --   95.80  77.00   0.00   26
 41  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 42  ω     66.00  92.00   1.00    1.00    --   95.80  77.00-180.00   26
 43  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-150.00   26
 44  ω     44.00 106.00   1.00    1.00    --   95.80 -82.00 -30.00   62
 45  ω     76.00 108.00   1.00    1.00    --   95.80  45.00   0.00   32
 46  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 47  ω     67.00  97.00   1.00    1.00    --   95.80  73.00  89.14   30
 48  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  60.00   26
 49  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  90.00   26
 50  ω     75.00 135.00   1.00    1.00    --   95.80  45.00-180.00   60
 51  ω     65.00  90.00   1.00    1.00    --   95.80  77.00   0.00   25
 52  ω    154.00 182.00   1.00    1.00    --   95.80  45.00  90.00   28
 53  ω     73.00  99.00   1.00    1.00    --   95.80  61.00-120.00   26
 54  ω     76.00 114.00   1.00    1.00    --   95.80  30.00-180.00   38
 55  ω     79.00 109.00   1.00    1.00    --   95.80  30.00  90.00   30
 56  ω    128.00 178.00   1.00    1.00    --   95.80  30.00  90.00   50
 57  ω     75.00 101.00   1.00    1.00    --   95.80  45.00  60.00   26
 58  ω    126.00 182.00   1.00    1.00    --   95.80  45.00  60.00   56
 59  ω     72.00  97.00   1.00    1.00    --   95.80  61.00 -60.00   25
 60  ω     71.00  97.00   1.00    1.00    --   95.80  61.00   0.00   26
 61  ω    129.00 182.00   1.00    1.00    --   95.80  61.00   0.00   53
 62  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -90.00   26
 63  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -90.00   25
 64  ω    118.00 171.00   1.00    1.00    --   95.80  77.00-120.00   53
 65  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-120.00   26
 66  ω     54.00 124.00   1.00    1.00    --   95.80 -82.00  30.00   70
 67  ω    138.00 164.00   1.00    1.00    --   95.80  64.00 134.14   26
 68  ω     75.00 134.00   1.00    1.00    --   95.80  45.00 -60.00   59
 69  ω     75.00 126.00   1.00    1.00    --   95.80  45.00  30.00   51
 70  ω     75.00 100.00   1.00    1.00    --   95.80  45.00 150.00   25
 71  ω    115.00 168.00   1.00    1.00    --   95.80  78.00 -37.94   53
 72  ω    119.00 163.00   1.00    1.00    --   95.80  45.00-122.88   44
 73  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 120.00   25
 74  ω    130.00 181.00   1.00    1.00    --   95.80  82.00 120.00   51
 75  ω     75.00 101.00   1.00    1.00    --   95.80  45.00-122.88   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0346524000
_diffrn_orient_matrix_UB_12      -0.0789787000
_diffrn_orient_matrix_UB_13      -0.0696664000
_diffrn_orient_matrix_UB_21      0.0368785000
_diffrn_orient_matrix_UB_22      -0.0768892000
_diffrn_orient_matrix_UB_23      0.0715545000
_diffrn_orient_matrix_UB_31      -0.2090701000
_diffrn_orient_matrix_UB_32      -0.0004511000
_diffrn_orient_matrix_UB_33      0.0242596000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.059
_diffrn_reflns_theta_max         67.059
_diffrn_reflns_theta_min         4.327
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 1096 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0273
_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)+(0.0362P)²+0.2671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2641
_reflns_number_total             2678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01881h2.cif
_cod_data_source_block           exp_1155
_cod_depositor_comments          'Adding full bibliography for 7160322.cif.'
_cod_database_code               7160322
_shelx_shelxl_version_number     2016/6
_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_max   0.867
_shelx_estimated_absorpt_t_min   0.821
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), C18(H18)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 2.172
_oxdiff_exptl_absorpt_empirical_full_min 0.504
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_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 0.8457(3) 0.82544(12) 0.51321(11) 0.0260(4) Uani 1 1 d . . . . .
H1 H 0.961069 0.809515 0.488985 0.031 Uiso 1 1 calc R . . . .
C2 C 0.8106(3) 0.80818(13) 0.60291(11) 0.0311(4) Uani 1 1 d . . . . .
H2 H 0.901815 0.779781 0.638240 0.037 Uiso 1 1 calc R . . . .
C3 C 0.6413(3) 0.83295(13) 0.63979(11) 0.0309(4) Uani 1 1 d . . . . .
H3 H 0.617950 0.820730 0.699768 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5056(3) 0.87608(13) 0.58752(11) 0.0286(4) Uani 1 1 d . . . . .
H4 H 0.392230 0.893680 0.612823 0.034 Uiso 1 1 calc R . . . .
C5 C 0.5382(3) 0.89315(12) 0.49750(11) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.446875 0.922219 0.462748 0.029 Uiso 1 1 calc R . . . .
C6 C 0.7086(2) 0.86659(11) 0.45915(10) 0.0211(4) Uani 1 1 d . . . . .
C7 C 0.7455(2) 0.87772(11) 0.36509(10) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.7883(2) 0.88191(11) 0.28777(10) 0.0185(3) Uani 1 1 d . . . . .
C9 C 0.8524(2) 0.89086(12) 0.19536(10) 0.0189(3) Uani 1 1 d . . . . .
H9A H 0.982707 0.872239 0.192775 0.023 Uiso 1 1 calc R . . . .
H9B H 0.844936 0.957662 0.178097 0.023 Uiso 1 1 calc R . . . .
C10 C 0.7428(2) 0.83071(11) 0.12648(10) 0.0166(3) Uani 1 1 d . . . . .
C11 C 0.8256(2) 0.84725(12) 0.03378(10) 0.0224(4) Uani 1 1 d . . . . .
H11A H 0.759446 0.809180 -0.009143 0.034 Uiso 1 1 calc GR . . . .
H11B H 0.954905 0.829269 0.033929 0.034 Uiso 1 1 calc GR . . . .
H11C H 0.814553 0.913692 0.018335 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.4690(3) 0.94635(12) 0.10002(11) 0.0250(4) Uani 1 1 d . . . . .
H12A H 0.485540 0.952647 0.036716 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.534368 0.997054 0.129906 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.338574 0.949957 0.114160 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.4312(2) 0.78115(12) 0.15517(10) 0.0183(3) Uani 1 1 d . . . . .
C14 C 0.5553(2) 0.69744(11) 0.16759(10) 0.0171(3) Uani 1 1 d . . . . .
C15 C 0.5103(2) 0.60307(12) 0.18722(10) 0.0216(4) Uani 1 1 d . . . . .
H15 H 0.387734 0.585034 0.198779 0.026 Uiso 1 1 calc R . . . .
C16 C 0.6541(3) 0.53652(12) 0.18905(11) 0.0236(4) Uani 1 1 d . . . . .
H16 H 0.628185 0.472856 0.202247 0.028 Uiso 1 1 calc R . . . .
C17 C 0.8372(3) 0.56446(12) 0.17123(11) 0.0233(4) Uani 1 1 d . . . . .
H17 H 0.931736 0.518884 0.172527 0.028 Uiso 1 1 calc R . . . .
C18 C 0.8813(2) 0.65917(12) 0.15154(10) 0.0199(3) Uani 1 1 d . . . . .
H18 H 1.003683 0.677488 0.139900 0.024 Uiso 1 1 calc R . . . .
C19 C 0.7374(2) 0.72522(11) 0.14983(9) 0.0160(3) Uani 1 1 d . . . . .
N1 N 0.54270(19) 0.85454(9) 0.12922(8) 0.0177(3) Uani 1 1 d . . . . .
O1 O 0.26056(16) 0.78450(9) 0.16391(8) 0.0260(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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 C6 120.36(17) . . ?
C3 C2 C1 120.28(18) . . ?
C2 C3 C4 120.01(16) . . ?
C3 C4 C5 120.35(18) . . ?
C4 C5 C6 119.98(18) . . ?
C1 C6 C5 118.98(15) . . ?
C1 C6 C7 118.84(16) . . ?
C5 C6 C7 122.16(16) . . ?
C8 C7 C6 174.58(19) . . ?
C7 C8 C9 175.91(18) . . ?
C8 C9 C10 115.18(14) . . ?
C11 C10 C9 109.10(13) . . ?
C19 C10 C9 112.80(13) . . ?
C19 C10 C11 111.52(13) . . ?
N1 C10 C9 110.70(13) . . ?
N1 C10 C11 111.68(13) . . ?
N1 C10 C19 100.89(12) . . ?
N1 C13 C14 106.22(13) . . ?
O1 C13 C14 127.82(16) . . ?
O1 C13 N1 125.93(16) . . ?
C15 C14 C13 129.57(16) . . ?
C19 C14 C13 108.65(14) . . ?
C19 C14 C15 121.64(15) . . ?
C16 C15 C14 117.87(16) . . ?
C15 C16 C17 120.48(16) . . ?
C18 C17 C16 121.35(16) . . ?
C19 C18 C17 117.93(15) . . ?
C14 C19 C10 109.89(13) . . ?
C18 C19 C10 129.34(15) . . ?
C18 C19 C14 120.72(15) . . ?
C12 N1 C10 122.99(14) . . ?
C13 N1 C10 114.23(13) . . ?
C13 N1 C12 122.62(14) . . ?
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 1.389(2) . ?
C1 C6 1.397(2) . ?
C2 C3 1.378(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.390(2) . ?
C5 C6 1.400(2) . ?
C6 C7 1.442(2) . ?
C7 C8 1.200(2) . ?
C8 C9 1.464(2) . ?
C9 C10 1.546(2) . ?
C10 C11 1.528(2) . ?
C10 C19 1.515(2) . ?
C10 N1 1.473(2) . ?
C12 N1 1.455(2) . ?
C13 C14 1.481(2) . ?
C13 N1 1.357(2) . ?
C13 O1 1.2310(19) . ?
C14 C15 1.389(2) . ?
C14 C19 1.388(2) . ?
C15 C16 1.388(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.392(2) . ?
C18 C19 1.384(2) . ?
