#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:45:26 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573798.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_1573798
loop_
_publ_author_name
'Hu, Yue-Hong'
'Chen, Yu-Ting'
'He, Zhi-Juan'
'Gan, Zhang-Yan'
'Zhang, Ling-Hui'
'Xi, Wen-Jie'
'Li, Baosheng'
'Zhang, Fu-Min'
_publ_section_title
;
 One-pot Nazarov cyclization/oxidative 1,2-carbon rearrangement/Ritter
 reaction to access 5-quaternary-4-amidocyclopent-2-enones and
 2-quaternary-3-amidoindanones.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3720
_journal_page_last               3723
_journal_paper_doi               10.1039/d4cc06597b
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C21 H19 F2 N O2'
_chemical_formula_sum            'C21 H19 F2 N O2'
_chemical_formula_weight         355.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'I -2ya'
_space_group_name_H-M_alt        'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-26
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-12-10 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.850(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7705(2)
_cell_length_b                   13.1781(3)
_cell_length_c                   14.4870(4)
_cell_measurement_reflns_used    8309
_cell_measurement_temperature    271.8(9)
_cell_measurement_theta_max      76.7210
_cell_measurement_theta_min      4.5580
_cell_volume                     1811.07(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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      271.8(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00 102.00   0.50    0.05    --   44.44 147.00  85.00   74
  2  ω     62.00 168.00   0.50    0.29    --  112.00 147.00  85.00  212
  3  ω    102.00 127.00   0.50    0.29    --  112.00 124.00 -79.00   50
  4  ω    127.00 152.00   0.50    0.29    --  112.00  61.00-150.00   50
  5  ω     97.00 122.00   0.50    0.29    --  112.00  61.00-150.00   50
  6  ω     44.00  92.00   0.50    0.29    --  112.00 -94.00-120.00   96
  7  ω     50.00  75.00   0.50    0.29    --  112.00-124.00-159.00   50
  8  ω     82.00 107.00   0.50    0.29    --  112.00-125.00 -60.00   50
  9  ω     51.00  77.00   0.50    0.29    --  112.00-125.00 -60.00   52
 10  ω     59.00  84.00   0.50    0.29    --  112.00-147.00  35.00   50
 11  ω     40.00 111.00   0.50    0.29    --  112.00-125.00 150.00  142
 12  ω    -25.00  22.00   0.50    0.05    --   44.44 -19.00   0.00   94
 13  ω    -33.00  12.00   0.50    0.05    --   44.44 -19.00 -60.00   90
 14  ω     58.00 102.00   0.50    0.29    --  112.00 -77.00-180.00   88
 15  ω     56.00  82.00   0.50    0.29    --  112.00 -77.00   0.00   52
 16  ω     39.00  67.00   0.50    0.29    --  112.00 -61.00  30.00   56
 17  ω   -173.00-118.00   0.50    0.29    -- -100.00 -45.00-150.00  110
 18  ω   -136.00 -90.00   0.50    0.29    -- -100.00-147.00  35.00   92
 19  ω   -118.00 -67.00   0.50    0.05    --  -44.44-147.00  35.00  102
 20  ω   -173.00 -90.00   0.50    0.29    -- -100.00 -61.00 -60.00  166
 21  ω    -28.00  25.00   0.50    0.05    --  -44.44  19.00-120.00  106
 22  ω    -53.00 -28.00   0.50    0.29    -- -100.00  45.00  60.00   50
 23  ω    -54.00 -27.00   0.50    0.29    -- -100.00  45.00  90.00   54
 24  ω    -53.00 -27.00   0.50    0.29    -- -100.00  45.00 150.00   52
 25  ω    -95.00 -70.00   0.50    0.05    --  -44.44 147.00  85.00   50
 26  ω   -127.00 -81.00   0.50    0.29    -- -100.00 147.00  85.00   92
 27  ω    -92.00 -67.00   0.50    0.29    -- -100.00 124.00 -79.00   50
 28  ω    -96.00 -46.00   0.50    0.05    --  -44.44 124.00 -79.00  100
 29  ω     74.00 110.00   0.50    0.05    --  112.00-124.00-159.00   72
 30  ω    -44.00 -11.00   0.50    0.05    --  -44.32  37.00-180.00   66
 31  ω      0.00  26.00   0.50    0.05    --  -44.32  37.00-180.00   52
 32  ω    -32.00  10.00   0.50    0.05    --   44.32 -19.00-150.00   84
 33  ω     42.00 123.00   0.50    0.05    --   44.32  19.00  30.00  162
 34  ω      3.00  39.00   0.50    0.05    --   44.32 -37.00 -30.00   72
 35  ω   -103.00 -72.00   0.50    0.05    -- -100.00 125.00  90.00   62
 36  ω   -129.00 -88.00   0.50    0.05    -- -100.00 -61.00 120.00   82
 37  ω    -73.00 -37.00   0.50    0.05    -- -100.00 125.00-120.00   72
 38  ω   -110.00 -85.00   0.50    0.05    -- -100.00 124.00 -79.00   50
 39  ω   -108.00 -60.00   0.50    0.05    -- -100.00 125.00  30.00   96
 40  ω    -53.00 -27.00   0.50    0.05    -- -100.00  45.00-120.00   52
 41  ω    -57.00 -29.00   0.50    0.05    -- -100.00 125.00  30.00   56
 42  ω   -108.00 -78.00   0.50    0.05    -- -100.00  77.00  90.00   60
 43  ω    -52.00 -26.00   0.50    0.05    -- -100.00 125.00  90.00   52
 44  ω   -173.00-134.00   0.50    0.05    -- -100.00 -61.00 120.00   78
 45  ω    -60.00 -34.00   0.50    0.05    -- -100.00  77.00 -90.00   52
 46  ω   -158.00 -81.00   0.50    0.05    -- -100.00 -30.00  30.00  154
 47  ω   -106.00 -80.00   0.50    0.05    -- -100.00  77.00 -90.00   52
 48  ω    -64.00 -38.00   0.50    0.05    -- -100.00 124.00 -79.00   52
 49  ω    -52.00 -26.00   0.50    0.05    -- -100.00  45.00-150.00   52
 50  ω   -163.00 -83.00   0.50    0.05    -- -100.00-125.00-180.00  160
 51  ω    -67.00 -41.00   0.50    0.05    -- -100.00  77.00  90.00   52
 52  ω     39.00  64.00   0.50    0.05    --  112.00 -61.00 -60.00   50
 53  ω     81.00 106.00   0.50    0.05    --  112.00-125.00  90.00   50
 54  ω     39.00  64.00   0.50    0.05    --  112.00 -61.00-180.00   50
 55  ω     42.00  67.00   0.50    0.05    --  112.00-125.00  90.00   50
 56  ω     39.00  64.00   0.50    0.05    --  112.00 -61.00   0.00   50
 57  ω     66.00  91.00   0.50    0.05    --  112.00 -94.00-150.00   50
 58  ω    142.00 171.00   0.50    0.05    --  112.00  15.00  30.00   58
 59  ω     83.00 109.00   0.50    0.05    --  112.00  15.00  30.00   52
 60  ω     87.00 112.00   0.50    0.05    --  112.00-125.00  30.00   50
 61  ω    149.00 175.00   0.50    0.05    --  112.00  61.00   0.00   52
 62  ω   -117.00 -92.00   0.50    0.05    --  -44.32-147.00  35.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0415636000
_diffrn_orient_matrix_UB_12      -0.0602157000
_diffrn_orient_matrix_UB_13      -0.0936833000
_diffrn_orient_matrix_UB_21      0.0381578000
_diffrn_orient_matrix_UB_22      -0.0998134000
_diffrn_orient_matrix_UB_23      0.0555516000
_diffrn_orient_matrix_UB_31      -0.1522878000
_diffrn_orient_matrix_UB_32      -0.0085889000
_diffrn_orient_matrix_UB_33      0.0115641000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12116
_diffrn_reflns_point_group_measured_fraction_full 0.755
_diffrn_reflns_point_group_measured_fraction_max 0.716
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.561
_diffrn_reflns_theta_min         4.598
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.303
_exptl_crystal_description       needle
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details
;
 Flack x determined using 699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0372
_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)+(0.0720P)²+0.0594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.476
_reflns_Friedel_fraction_full    0.510
_reflns_Friedel_fraction_max     0.463
_reflns_number_gt                2484
_reflns_number_total             2762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06597b3.cif
_cod_data_source_block           huyuehong1-zhfm_0426_auto
_cod_depositor_comments
'Adding full bibliography for 1573796--1573800.cif.'
_cod_original_cell_volume        1811.06(8)
_cod_database_code               1573798
_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 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C17(H17), C19(H19),
 C20(H20)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C)
;
_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 2.709
_oxdiff_exptl_absorpt_empirical_full_min 0.400
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -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
F1 F 0.1309(3) 0.9556(2) 0.3893(2) 0.1391(12) Uani 1 1 d . . . . .
F2 F 0.7717(3) 0.1450(2) 0.6685(2) 0.1350(12) Uani 1 1 d . . . . .
O1 O 0.37612(17) 0.48273(15) 0.37697(14) 0.0662(5) Uani 1 1 d . . . . .
O2 O 0.7432(4) 0.8122(2) 0.6275(3) 0.1434(17) Uani 1 1 d . . . . .
N1 N 0.59883(16) 0.54165(14) 0.40928(12) 0.0468(4) Uani 1 1 d . . . . .
H1 H 0.677302 0.542335 0.392234 0.056 Uiso 1 1 calc R . . . .
C1 C 0.4888(2) 0.49151(16) 0.35459(16) 0.0493(4) Uani 1 1 d . . . . .
C2 C 0.5910(2) 0.59451(16) 0.49557(13) 0.0462(4) Uani 1 1 d . . . . .
H2 H 0.496222 0.583933 0.505336 0.055 Uiso 1 1 calc R . . . .
C3 C 0.4826(2) 0.77504(18) 0.46990(16) 0.0546(5) Uani 1 1 d . . . . .
C4 C 0.6963(2) 0.5565(2) 0.58405(14) 0.0533(5) Uani 1 1 d . . . . .
C5 C 0.6163(2) 0.71132(18) 0.49340(17) 0.0549(5) Uani 1 1 d . . . . .
C6 C 0.7168(2) 0.4476(2) 0.60371(15) 0.0590(6) Uani 1 1 d . . . . .
C7 C 0.2380(3) 0.7967(2) 0.3900(2) 0.0783(8) Uani 1 1 d . . . . .
H7 H 0.153731 0.769982 0.354396 0.094 Uiso 1 1 calc R . . . .
C8 C 0.4856(4) 0.8769(2) 0.4947(3) 0.0790(8) Uani 1 1 d . . . . .
H8 H 0.569088 0.904900 0.530255 0.095 Uiso 1 1 calc R . . . .
C9 C 0.7087(3) 0.7303(2) 0.5936(2) 0.0762(8) Uani 1 1 d . . . . .
C10 C 0.3556(3) 0.7360(2) 0.41699(18) 0.0632(6) Uani 1 1 d . . . . .
H10 H 0.350044 0.667969 0.399560 0.076 Uiso 1 1 calc R . . . .
C11 C 0.6063(3) 0.3795(2) 0.5757(2) 0.0679(6) Uani 1 1 d . . . . .
H11 H 0.518995 0.402947 0.541610 0.081 Uiso 1 1 calc R . . . .
C12 C 0.2466(4) 0.8958(3) 0.4161(2) 0.0854(9) Uani 1 1 d . . . . .
C13 C 0.8475(3) 0.4101(3) 0.65298(18) 0.0734(7) Uani 1 1 d . . . . .
H13 H 0.923013 0.454480 0.672175 0.088 Uiso 1 1 calc R . . . .
C14 C 0.5130(3) 0.4489(3) 0.26405(19) 0.0708(7) Uani 1 1 d . . . . .
H14A H 0.463811 0.385511 0.250235 0.106 Uiso 1 1 calc GR . . . .
H14B H 0.612018 0.438003 0.270799 0.106 Uiso 1 1 calc GR . . . .
H14C H 0.478520 0.495725 0.213037 0.106 Uiso 1 1 calc GR . . . .
C15 C 0.7553(2) 0.6340(2) 0.64010(16) 0.0634(6) Uani 1 1 d . . . . .
C16 C 0.7546(4) 0.2447(3) 0.6468(3) 0.0908(10) Uani 1 1 d . . . . .
C17 C 0.3680(5) 0.9375(3) 0.4680(3) 0.0986(12) Uani 1 1 d . . . . .
H17 H 0.371608 1.005654 0.485195 0.118 Uiso 1 1 calc R . . . .
C18 C 0.7075(3) 0.7393(2) 0.4241(3) 0.0758(7) Uani 1 1 d . . . . .
H18A H 0.790647 0.697807 0.436856 0.114 Uiso 1 1 calc GR . . . .
H18B H 0.734015 0.809459 0.432119 0.114 Uiso 1 1 calc GR . . . .
H18C H 0.654606 0.728043 0.359960 0.114 Uiso 1 1 calc GR . . . .
C19 C 0.8662(4) 0.3080(3) 0.6736(2) 0.0920(12) Uani 1 1 d . . . . .
H19 H 0.953965 0.283124 0.705330 0.110 Uiso 1 1 calc R . . . .
C20 C 0.6238(4) 0.2771(3) 0.5976(3) 0.0829(8) Uani 1 1 d . . . . .
H20 H 0.549258 0.231798 0.579610 0.099 Uiso 1 1 calc R . . . .
C21 C 0.8526(4) 0.6334(3) 0.73768(19) 0.0894(10) Uani 1 1 d . . . . .
H21A H 0.831852 0.575890 0.772609 0.134 Uiso 1 1 calc GR . . . .
H21B H 0.839721 0.694657 0.770494 0.134 Uiso 1 1 calc GR . . . .
H21C H 0.948521 0.629422 0.732266 0.134 Uiso 1 1 calc GR . . . .
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'
F F 0.0727 0.0534 '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
C1 N1 C2 122.98(17) . . ?
O1 C1 N1 122.1(2) . . ?
O1 C1 C14 122.4(2) . . ?
N1 C1 C14 115.40(19) . . ?
N1 C2 C4 113.82(18) . . ?
N1 C2 C5 114.55(16) . . ?
C4 C2 C5 105.24(17) . . ?
C8 C3 C5 120.8(2) . . ?
C8 C3 C10 117.4(2) . . ?
C10 C3 C5 121.6(2) . . ?
C6 C4 C2 121.2(2) . . ?
C15 C4 C2 111.4(2) . . ?
C15 C4 C6 127.3(2) . . ?
C3 C5 C2 114.66(17) . . ?
C3 C5 C9 113.6(2) . . ?
C3 C5 C18 108.8(2) . . ?
C9 C5 C2 101.7(2) . . ?
C9 C5 C18 106.1(2) . . ?
C18 C5 C2 111.6(2) . . ?
C11 C6 C4 121.0(2) . . ?
C11 C6 C13 118.3(3) . . ?
C13 C6 C4 120.7(3) . . ?
C12 C7 C10 119.2(3) . . ?
C17 C8 C3 121.6(3) . . ?
O2 C9 C5 125.3(3) . . ?
O2 C9 C15 124.6(3) . . ?
C15 C9 C5 110.0(2) . . ?
C7 C10 C3 121.0(2) . . ?
C6 C11 C20 121.1(3) . . ?
F1 C12 C7 119.2(3) . . ?
F1 C12 C17 118.8(3) . . ?
C7 C12 C17 122.0(3) . . ?
C19 C13 C6 120.9(3) . . ?
C4 C15 C9 109.9(2) . . ?
C4 C15 C21 130.4(3) . . ?
C9 C15 C21 119.7(3) . . ?
F2 C16 C19 119.1(4) . . ?
F2 C16 C20 118.1(4) . . ?
C19 C16 C20 122.9(3) . . ?
C12 C17 C8 118.7(3) . . ?
C16 C19 C13 118.8(3) . . ?
C16 C20 C11 118.0(3) . . ?
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
F1 C12 1.356(3) . ?
F2 C16 1.352(4) . ?
O1 C1 1.225(3) . ?
O2 C9 1.200(4) . ?
N1 C1 1.346(3) . ?
N1 C2 1.449(3) . ?
C1 C14 1.497(3) . ?
C2 C4 1.523(3) . ?
C2 C5 1.561(3) . ?
C3 C5 1.522(3) . ?
C3 C8 1.389(4) . ?
C3 C10 1.391(3) . ?
C4 C6 1.468(4) . ?
C4 C15 1.345(4) . ?
C5 C9 1.535(4) . ?
C5 C18 1.538(4) . ?
C6 C11 1.387(4) . ?
C6 C13 1.396(3) . ?
C7 C10 1.377(4) . ?
C7 C12 1.358(5) . ?
C8 C17 1.376(5) . ?
C9 C15 1.459(4) . ?
C11 C20 1.388(4) . ?
C12 C17 1.359(5) . ?
C13 C19 1.381(5) . ?
C15 C21 1.503(3) . ?
C16 C19 1.353(6) . ?
C16 C20 1.374(5) . ?
