#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:36:59 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/29/7062949.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_7062949
loop_
_publ_author_name
'Soam, Pooja'
'Mandal, Debasish'
'Tyagi, Vikas'
_publ_section_title
;
 Synthesis of N-fused polycyclic indoles via a Pd-catalyzed multicomponent
 cascade reaction consisting of an amide-directed [3+1+1] annulation
 reaction of 3-diazo oxindole and isocyanides
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2639
_journal_page_last               2648
_journal_paper_doi               10.1039/D3NJ04886A
_journal_volume                  48
_journal_year                    2024
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C23 H32 N4 O2'
_chemical_formula_sum            'C23 H32 N4 O2'
_chemical_formula_weight         396.52
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-04-15
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_audit_update_record
;
2023-08-29 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                103.8143(19)
_cell_angle_beta                 97.5949(17)
_cell_angle_gamma                98.8737(17)
_cell_formula_units_Z            2
_cell_length_a                   9.59358(18)
_cell_length_b                   10.5593(2)
_cell_length_c                   11.9248(3)
_cell_measurement_reflns_used    8293
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7460
_cell_measurement_theta_min      3.2960
_cell_volume                     1140.90(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -4.00   0.50   10.00    --   -9.79 -90.00 125.00   52
  2  ω     -7.00  30.00   0.50   10.00    --   -9.79  90.00-119.00   74
  3  ω    -19.00  32.00   0.50   10.00    --   10.07  90.00-119.00  102
  4  ω      9.00  35.00   0.50   10.00    --   10.07 -90.00 125.00   52
  5  ω    -63.00  -9.00   0.50   10.00    --   -9.79 -19.00 120.00  108
  6  ω    -79.00   2.00   0.50   10.00    --   -9.79 -19.00  30.00  162
  7  ω     -7.00  53.00   0.50   10.00    --   -9.79  38.00 -30.00  120
  8  ω    -39.00 -14.00   0.50   10.00    --   10.07 126.00   6.42   50
  9  ω    -18.00  37.00   0.50   10.00    --   10.07 -99.00  30.00  110
 10  ω    -49.00  12.00   0.50   10.00    --   10.07 -38.00-150.00  122
 11  ω     15.00  56.00   0.50   10.00    --   10.07-125.00 -30.00   82
 12  ω    -23.00   2.00   0.50   10.00    --   10.07 119.00  27.76   50
 13  ω    -19.00  39.00   0.50   10.00    --   10.07 -99.00-180.00  116
 14  ω    -19.00  41.00   0.50   10.00    --   10.07 -99.00  90.00  120
 15  ω     48.00  73.00   0.50   10.00    --   10.07  57.00  30.00   50
 16  ω      3.00  28.00   0.50   10.00    --   10.07-125.00-120.00   50
 17  ω      6.00  32.00   0.50   10.00    --   10.07  57.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0438453000
_diffrn_orient_matrix_UB_12      0.0234090000
_diffrn_orient_matrix_UB_13      0.0563240000
_diffrn_orient_matrix_UB_21      -0.0133242000
_diffrn_orient_matrix_UB_22      0.0649230000
_diffrn_orient_matrix_UB_23      0.0033900000
_diffrn_orient_matrix_UB_31      -0.0606544000
_diffrn_orient_matrix_UB_32      -0.0143974000
_diffrn_orient_matrix_UB_33      0.0262331000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15515
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.237
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0497
_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)+(0.0694P)²+0.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3279
_reflns_number_total             4625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj04886a2.cif
_cod_data_source_block           ex-thapar-pooja
_cod_depositor_comments          'Adding full bibliography for 7062949.cif.'
_cod_original_cell_volume        1140.89(4)
_cod_database_code               7062949
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01f38e5563abb6daf0f4fc1d0cf94e7a9001472566f
;
_diffrn_oxdiff_ac3_digest_hkl
;
01233bd18a618d21ba4407bf16f195df36644f
;
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C5(H5), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C23(H23A,H23B,H23C), C22(H22A,H22B,
 H22C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C11(H11A,
 H11B,H11C), C13(H13A,H13B,H13C)
;
_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 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.829
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
O1 O 0.54870(10) 0.73749(10) 0.39469(9) 0.0476(3) Uani 1 1 d . . . . .
N1 N 0.48814(12) 0.82244(11) 0.56837(11) 0.0427(3) Uani 1 1 d . . . . .
N3 N 0.63921(12) 0.76131(12) 0.70514(11) 0.0476(3) Uani 1 1 d . . . . .
N4 N 0.74067(13) 0.64238(12) 0.46373(11) 0.0490(3) Uani 1 1 d . . . . .
O2 O 0.15501(12) 0.88150(14) 0.28068(11) 0.0758(4) Uani 1 1 d . . . . .
N2 N 0.33592(16) 0.79393(15) 0.21013(12) 0.0567(4) Uani 1 1 d . . . . .
C6 C 0.38716(14) 0.88874(13) 0.61959(13) 0.0412(3) Uani 1 1 d . . . . .
C7 C 0.45722(14) 0.80498(14) 0.45032(13) 0.0418(3) Uani 1 1 d . . . . .
C1 C 0.29547(14) 0.91078(13) 0.52681(13) 0.0410(3) Uani 1 1 d . . . . .
C8 C 0.34151(14) 0.85486(14) 0.41653(13) 0.0421(3) Uani 1 1 d . . . . .
C14 C 0.60183(14) 0.76170(14) 0.60052(14) 0.0422(3) Uani 1 1 d . . . . .
C2 C 0.18360(15) 0.97583(15) 0.55310(14) 0.0483(4) Uani 1 1 d . . . . .
H2A H 0.121787 0.993085 0.494056 0.058 Uiso 1 1 calc R . . . .
C19 C 0.64389(15) 0.70592(14) 0.48229(13) 0.0433(4) Uani 1 1 d . . . . .
C5 C 0.37121(16) 0.92731(15) 0.73498(13) 0.0488(4) Uani 1 1 d . . . . .
H5 H 0.433299 0.911557 0.794720 0.059 Uiso 1 1 calc R . . . .
C9 C 0.26948(16) 0.84610(15) 0.29788(14) 0.0485(4) Uani 1 1 d . . . . .
C20 C 0.78551(16) 0.58210(15) 0.35272(15) 0.0528(4) Uani 1 1 d . . . . .
C15 C 0.75457(16) 0.70052(17) 0.75271(15) 0.0545(4) Uani 1 1 d . . . . .
C3 C 0.16633(17) 1.01411(16) 0.66836(15) 0.0539(4) Uani 1 1 d . . . . .
H3 H 0.091154 1.056721 0.686632 0.065 Uiso 1 1 calc R . . . .
C4 C 0.25818(17) 0.99073(16) 0.75777(15) 0.0547(4) Uani 1 1 d . . . . .
H4 H 0.243556 1.018235 0.834697 0.066 Uiso 1 1 calc R . . . .
C10 C 0.28194(19) 0.76326(18) 0.08355(15) 0.0615(5) Uani 1 1 d . . . . .
C17 C 0.89985(17) 0.7678(2) 0.73579(17) 0.0730(5) Uani 1 1 d . . . . .
H17A H 0.905730 0.745427 0.653880 0.109 Uiso 1 1 calc GR . . . .
H17B H 0.974690 0.738018 0.778317 0.109 Uiso 1 1 calc GR . . . .
H17C H 0.910580 0.862455 0.764530 0.109 Uiso 1 1 calc GR . . . .
C18 C 0.7239(2) 0.55034(18) 0.69866(18) 0.0721(5) Uani 1 1 d . . . . .
H18A H 0.629188 0.513199 0.706950 0.108 Uiso 1 1 calc GR . . . .
H18B H 0.792658 0.511253 0.738136 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.730613 0.532208 0.616949 0.108 Uiso 1 1 calc GR . . . .
C23 C 0.7155(2) 0.61389(19) 0.24315(16) 0.0709(5) Uani 1 1 d . . . . .
H23A H 0.614879 0.576434 0.226828 0.106 Uiso 1 1 calc GR . . . .
H23B H 0.758721 0.576748 0.177870 0.106 Uiso 1 1 calc GR . . . .
H23C H 0.728688 0.708522 0.255661 0.106 Uiso 1 1 calc GR . . . .
C22 C 0.7511(2) 0.43265(17) 0.33859(18) 0.0750(6) Uani 1 1 d . . . . .
H22A H 0.792387 0.413441 0.409034 0.113 Uiso 1 1 calc GR . . . .
H22B H 0.790293 0.387632 0.273733 0.113 Uiso 1 1 calc GR . . . .
H22C H 0.649100 0.402800 0.324122 0.113 Uiso 1 1 calc GR . . . .
C16 C 0.7498(2) 0.7276(2) 0.88356(17) 0.0805(6) Uani 1 1 d . . . . .
H16A H 0.768540 0.821766 0.918321 0.121 Uiso 1 1 calc GR . . . .
H16B H 0.821117 0.688819 0.920409 0.121 Uiso 1 1 calc GR . . . .
H16C H 0.656696 0.689158 0.894276 0.121 Uiso 1 1 calc GR . . . .
C21 C 0.94626(19) 0.6308(2) 0.37354(19) 0.0826(6) Uani 1 1 d . . . . .
H21A H 0.966523 0.725089 0.383267 0.124 Uiso 1 1 calc GR . . . .
H21B H 0.984416 0.587120 0.307511 0.124 Uiso 1 1 calc GR . . . .
H21C H 0.989643 0.611048 0.443030 0.124 Uiso 1 1 calc GR . . . .
C12 C 0.1473(2) 0.6569(2) 0.05020(19) 0.0912(7) Uani 1 1 d . . . . .
H12A H 0.167690 0.579057 0.072218 0.137 Uiso 1 1 calc GR . . . .
H12B H 0.114784 0.634936 -0.032998 0.137 Uiso 1 1 calc GR . . . .
H12C H 0.074196 0.689232 0.090234 0.137 Uiso 1 1 calc GR . . . .
C11 C 0.2504(3) 0.8871(2) 0.0493(2) 0.1001(8) Uani 1 1 d . . . . .
H11A H 0.175623 0.918190 0.087848 0.150 Uiso 1 1 calc GR . . . .
H11B H 0.220342 0.866203 -0.034135 0.150 Uiso 1 1 calc GR . . . .
H11C H 0.335387 0.955114 0.072587 0.150 Uiso 1 1 calc GR . . . .
C13 C 0.4005(3) 0.7132(3) 0.02338(18) 0.1131(9) Uani 1 1 d . . . . .
H13A H 0.486912 0.779390 0.049443 0.170 Uiso 1 1 calc GR . . . .
H13B H 0.372739 0.695694 -0.060039 0.170 Uiso 1 1 calc GR . . . .
H13C H 0.416801 0.632880 0.042711 0.170 Uiso 1 1 calc GR . . . .
H2 H 0.415(2) 0.7752(18) 0.2285(16) 0.071(6) Uiso 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'
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 O1 C19 107.26(11) . . ?
C6 N1 C14 139.45(13) . . ?
C7 N1 C6 108.06(11) . . ?
C7 N1 C14 112.27(12) . . ?
C14 N3 C15 127.43(13) . . ?
C19 N4 C20 130.38(14) . . ?
C9 N2 C10 127.02(15) . . ?
C9 N2 H2 117.3(13) . . ?
C10 N2 H2 115.6(13) . . ?
N1 C6 C1 106.18(12) . . ?
C5 C6 N1 130.48(13) . . ?
C5 C6 C1 123.34(13) . . ?
O1 C7 N1 111.15(12) . . ?
C8 C7 O1 135.53(14) . . ?
C8 C7 N1 113.29(13) . . ?
C6 C1 C8 108.77(12) . . ?
C2 C1 C6 118.44(13) . . ?
C2 C1 C8 132.79(14) . . ?
C7 C8 C1 103.70(13) . . ?
C7 C8 C9 129.15(14) . . ?
C1 C8 C9 126.95(13) . . ?
N1 C14 C19 101.78(12) . . ?
N3 C14 N1 120.84(13) . . ?
N3 C14 C19 137.33(13) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 C1 118.60(15) . . ?
C3 C2 H2A 120.7 . . ?
O1 C19 C14 107.49(11) . . ?
N4 C19 O1 125.56(14) . . ?
N4 C19 C14 126.93(14) . . ?
C6 C5 H5 121.7 . . ?
C6 C5 C4 116.65(14) . . ?
C4 C5 H5 121.7 . . ?
O2 C9 N2 122.73(15) . . ?
O2 C9 C8 121.55(14) . . ?
N2 C9 C8 115.70(13) . . ?
N4 C20 C23 116.53(12) . . ?
N4 C20 C22 105.09(13) . . ?
N4 C20 C21 105.06(14) . . ?
C23 C20 C22 109.77(15) . . ?
C21 C20 C23 109.90(15) . . ?
C21 C20 C22 110.27(14) . . ?
N3 C15 C17 110.41(13) . . ?
N3 C15 C18 110.76(14) . . ?
N3 C15 C16 104.72(13) . . ?
C17 C15 C18 112.46(14) . . ?
C17 C15 C16 109.37(15) . . ?
C16 C15 C18 108.81(15) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.62(14) . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.35(15) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
N2 C10 C12 109.93(15) . . ?
N2 C10 C11 110.71(15) . . ?
N2 C10 C13 105.90(14) . . ?
C12 C10 C11 109.78(17) . . ?
C12 C10 C13 110.44(18) . . ?
C13 C10 C11 110.02(18) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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
O1 C7 1.3562(15) . ?
O1 C19 1.4298(17) . ?
N1 C6 1.4011(17) . ?
N1 C7 1.3610(19) . ?
N1 C14 1.4038(17) . ?
N3 C14 1.2529(19) . ?
N3 C15 1.4784(18) . ?
N4 C19 1.2397(17) . ?
N4 C20 1.475(2) . ?
O2 C9 1.2213(17) . ?
N2 C9 1.347(2) . ?
N2 C10 1.470(2) . ?
N2 H2 0.824(19) . ?
C6 C1 1.407(2) . ?
C6 C5 1.375(2) . ?
C7 C8 1.3548(19) . ?
C1 C8 1.462(2) . ?
C1 C2 1.3912(19) . ?
C8 C9 1.465(2) . ?
C14 C19 1.525(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.377(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(2) . ?
C20 C23 1.523(2) . ?
C20 C22 1.525(2) . ?
C20 C21 1.516(2) . ?
C15 C17 1.525(2) . ?
C15 C18 1.528(2) . ?
C15 C16 1.526(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(2) . ?
C4 H4 0.9300 . ?
C10 C12 1.513(3) . ?
C10 C11 1.521(3) . ?
C10 C13 1.519(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
