#------------------------------------------------------------------------------
#$Date: 2023-09-05 23:07:50 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286161 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/26/7062620.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_7062620
loop_
_publ_author_name
'Rahman, Noimur'
'Kushwah, Nisha'
'Priyadarsini, K. Indira'
_publ_section_title
;
 A redox active organodiselenide as an efficacious catalyst for the
 synthesis of oxygen-containing heterocyclic compounds
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15686
_journal_page_last               15693
_journal_paper_doi               10.1039/D3NJ01423A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C19 H20 N2 O2'
_chemical_formula_weight         308.37
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-03-17 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.6360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.84440(10)
_cell_length_b                   6.53500(10)
_cell_length_c                   16.25570(10)
_cell_measurement_reflns_used    36083
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.9090
_cell_measurement_theta_min      2.7730
_cell_volume                     1664.08(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep 3 for windows'
_computing_publication_material  'WinGX 2021.3'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  53.00   0.50    0.19    --   48.17  77.00   0.00   52
  2  ω     34.00  60.00   0.50    0.19    --   58.00  79.00   9.12   52
  3  ω     42.00  86.00   0.50    0.19    --   62.00  74.00 -22.08   88
  4  ω     42.00  68.00   0.50    0.19    --   66.00  79.00 -94.80   52
  5  ω     38.00  69.00   0.50    0.19    --   58.00  70.00 -34.12   62
  6  ω     51.00  77.00   0.50    0.19    --   74.00  78.00 -33.36   52
  7  ω    105.00 156.00   0.50    0.78    --  107.39  94.00 -64.00  102
  8  ω    147.00 178.00   0.50    0.78    --  107.39  77.00   0.00   62
  9  ω    143.00 177.00   0.50    0.78    --  107.39  37.00  60.00   68
 10  ω    108.00 178.00   0.50    0.78    --  107.39  19.00   0.00  140
 11  ω    104.00 135.00   0.50    0.19    --   62.00  80.00 117.49   62
 12  ω    102.00 135.00   0.50    0.78    --  107.39  37.00  60.00   66
 13  ω    105.00 176.00   0.50    0.78    --  107.39  57.00 120.00  142
 14  ω     96.00 176.00   0.50    0.78    --  107.39  37.00  90.00  160
 15  ω     95.00 153.00   0.50    0.78    --  107.39  57.00 -60.00  116
 16  ω    107.00 133.00   0.50    0.19    --   70.00  77.00-140.14   52
 17  ω     91.00 126.00   0.50    0.19    --   54.00  76.00-174.23   70
 18  ω     94.00 178.00   0.50    0.78    --  107.39  57.00 -90.00  168
 19  ω    100.00 176.00   0.50    0.78    --  107.39  37.00-120.00  152
 20  ω     87.00 129.00   0.50    0.78    --  107.39  77.00   0.00   84
 21  ω     50.00  77.00   0.50    0.19    --   70.00  77.00-140.14   54
 22  ω     39.00  81.00   0.50    0.19    --   58.00  73.00-149.34   84
 23  ω     38.00  64.00   0.50    0.19    --   62.00  79.00-107.23   52
 24  ω     45.00  70.00   0.50    0.19    --   66.00  73.00-141.86   50
 25  ω     30.00  55.00   0.50    0.19    --   54.00  79.00-100.79   50
 26  ω     28.00  54.00   0.50    0.19    --   48.17  77.00-120.00   52
 27  ω     32.00  77.00   0.50    0.19    --   54.00  75.00 -58.80   90
 28  ω     27.00  69.00   0.50    0.19    --   50.00  78.00  26.97   84
 29  ω     38.00  64.00   0.50    0.19    --   62.00  80.00  39.97   52
 30  ω     34.00  61.00   0.50    0.19    --   58.00  79.00  80.11   54
 31  ω     43.00  69.00   0.50    0.19    --   66.00  77.00  57.26   52
 32  ω     38.00  63.00   0.50    0.19    --   62.00  80.00 117.49   50
 33  ω     73.00 165.00   0.50    0.78    --   94.00  74.00 165.82  184
 34  ω     36.00  65.00   0.50    0.78    --  107.39 -57.00 120.00   58
 35  ω     36.00 106.00   0.50    0.78    --  107.39 -99.00  60.00  140
 36  ω     71.00 105.00   0.50    0.78    --  107.39-125.00 120.00   68
 37  ω     38.00  63.00   0.50    0.78    --  107.39 -57.00   0.00   50
 38  ω     36.00 103.00   0.50    0.78    --  107.39 -99.00 -30.00  134
 39  ω     76.00 106.00   0.50    0.78    --  107.39 -99.00 -90.00   60
 40  ω     58.00 109.00   0.50    0.78    --  107.39-125.00 -90.00  102
 41  ω     59.00 100.00   0.50    0.78    --  107.39 -99.00-180.00   82
 42  ω     45.00  71.00   0.50    0.78    --  107.39 -94.00-175.00   52
 43  ω     41.00  66.00   0.50    0.78    --  107.39 -57.00-120.00   50
 44  ω     35.00  65.00   0.50    0.78    --  107.39 -57.00 -60.00   60
 45  ω     39.00  64.00   0.50    0.78    --  107.39 -57.00 -30.00   50
 46  ω     36.00  61.00   0.50    0.78    --  107.39 -57.00  30.00   50
 47  ω     53.00 103.00   0.50    0.78    --  107.39 -99.00   0.00  100
 48  ω     37.00  64.00   0.50    0.78    --  107.39-125.00 120.00   54
 49  ω     36.00 107.00   0.50    0.78    --  107.39-106.00 140.96  142
 50  ω     41.00  66.00   0.50    0.78    --  107.39 -57.00  60.00   50
 51  ω     35.00  66.00   0.50    0.78    --  107.39 -57.00 150.00   62
 52  ω      0.00  25.00   0.50    0.19    --   22.00  88.00  76.16   50
 53  ω     13.00  38.00   0.50    0.19    --   42.00  91.00  84.18   50
 54  ω    -18.00  13.00   0.50    0.19    --   14.00 102.00  64.14   62
 55  ω    -62.00  -5.00   0.50    0.19    --  -48.17  94.00 -64.00  114
 56  ω      4.00  41.00   0.50    0.19    --   48.17 -37.00-120.00   74
 57  ω    -11.00  78.00   0.50    0.19    --   48.17 -94.00-175.00  178
 58  ω     39.00  72.00   0.50    0.78    --  107.39 -99.00 -90.00   66
 59  ω     32.00  63.00   0.50    0.19    --   54.00  76.00-174.23   62
 60  ω      8.00  40.00   0.50    0.19    --   38.00  92.00-174.72   64
 61  ω    -42.00 -16.00   0.50    0.19    --    6.00 130.00-109.41   52
 62  ω    -26.00  21.00   0.50    0.19    --  -48.17  19.00-150.00   94
 63  ω    -39.00 -13.00   0.50    0.78    --  -86.25  37.00-120.00   52
 64  ω    -62.00 -32.00   0.50    0.78    --  -86.25  57.00 -30.00   60
 65  ω    -71.00 -46.00   0.50    0.78    --  -86.25  94.00 -64.00   50
 66  ω    -94.00 -54.00   0.50    0.19    --  -48.17 -19.00-180.00   80
 67  ω    -76.00 -51.00   0.50    0.78    --  -74.00 -77.00-111.08   50
 68  ω    -91.00 -44.00   0.50    0.19    --  -48.17 -37.00 -60.00   94
 69  ω    -80.00 -55.00   0.50    0.78    --  -74.00 -68.00 -17.44   50
 70  ω    -82.00 -57.00   0.50    0.78    --  -78.00 -75.00 -81.03   50
 71  ω    -87.00 -62.00   0.50    0.78    --  -86.25 -79.00 -43.66   50
 72  ω    -92.00 -63.00   0.50    0.78    --  -86.25 -77.00 -30.00   58
 73  ω    -92.00 -66.00   0.50    0.78    --  -86.25 -72.00 -20.20   52
 74  ω    -97.00 -63.00   0.50    0.78    --  -86.25 -77.00 -60.00   68
 75  ω   -101.00 -66.00   0.50    0.78    --  -86.25 -77.00 -90.00   70
 76  ω    -96.00 -65.00   0.50    0.78    --  -86.25 -74.00-120.53   62
 77  ω    -89.00 -64.00   0.50    0.78    --  -86.25 -76.00-165.13   50
 78  ω   -108.00 -65.00   0.50    0.78    --  -86.25 -72.00-177.66   86
 79  ω   -112.00 -70.00   0.50    0.78    --  -86.25 -71.00-132.68   84
 80  ω   -137.00-107.00   0.50    0.78    --  -78.00 -75.00 -81.03   60
 81  ω   -134.00 -65.00   0.50    0.78    --  -86.25 -73.00-144.16  138
 82  ω   -133.00-108.00   0.50    0.78    --  -86.25 -76.00-165.13   50
 83  ω   -145.00-120.00   0.50    0.78    --  -86.25 -94.00-175.00   50
 84  ω   -156.00-121.00   0.50    0.78    --  -86.25 -71.00-132.68   70
 85  ω   -145.00-119.00   0.50    0.78    --  -86.25 -77.00 -90.00   52
 86  ω   -141.00-115.00   0.50    0.78    --  -86.25 -77.00 -60.00   52
 87  ω    -94.00 -63.00   0.50    0.78    --  -86.25 -77.00   0.00   62
 88  ω    -93.00 -64.00   0.50    0.78    --  -86.25 -76.00  61.26   58
 89  ω    -77.00 -52.00   0.50    0.78    --  -74.00 -75.00  76.77   50
 90  ω    -50.00 -25.00   0.50    0.19    --  -48.17 -77.00 120.00   50
 91  ω    -76.00 -51.00   0.50    0.78    --  -74.00 -76.00 112.00   50
 92  ω    -87.00 -62.00   0.50    0.19    --  -48.17 -77.00 120.00   50
 93  ω    -83.00 -58.00   0.50    0.78    --  -78.00 -74.00 153.18   50
 94  ω    -85.00 -60.00   0.50    0.78    --  -82.00 -74.00 169.82   50
 95  ω    -91.00 -65.00   0.50    0.78    --  -86.25 -77.00 150.00   52
 96  ω    -92.00 -66.00   0.50    0.78    --  -86.25 -70.00 100.65   52
 97  ω    -85.00 -60.00   0.50    0.78    --  -82.00 -77.00  81.45   50
 98  ω    -99.00 -70.00   0.50    0.78    --  -86.25 -73.00  76.53   58
 99  ω    -93.00 -64.00   0.50    0.78    --  -86.25 -76.00 120.83   58
100  ω    -93.00 -65.00   0.50    0.78    --  -86.25 -74.00 168.24   56
101  ω    -89.00 -64.00   0.50    0.78    --  -86.25 -75.00  96.02   50
102  ω   -102.00 -65.00   0.50    0.78    --  -86.25 -76.00  48.35   74
103  ω   -109.00 -63.00   0.50    0.78    --  -86.25 -77.00  30.00   92
104  ω   -115.00 -67.00   0.50    0.78    --  -86.25 -73.00 132.37   96
105  ω   -130.00-104.00   0.50    0.78    --  -86.25 -75.00  96.02   52
106  ω   -159.00-133.00   0.50    0.78    --  -86.25 -77.00   0.00   52
107  ω   -156.00-131.00   0.50    0.78    --  -86.25 -76.00  48.35   50
108  ω   -155.00-115.00   0.50    0.78    --  -86.25 -73.00  76.53   80
109  ω   -155.00-129.00   0.50    0.78    --  -86.25 -77.00 150.00   52
110  ω   -152.00-113.00   0.50    0.78    --  -86.25 -70.00 100.65   78
111  ω   -154.00-128.00   0.50    0.78    --  -86.25 -76.00  61.26   52
112  ω   -154.00-129.00   0.50    0.78    --  -86.25 -77.00  30.00   50
113  ω   -156.00-131.00   0.50    0.78    --  -86.25 -79.00 -43.66   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386305000
_diffrn_orient_matrix_UB_12      0.1937927000
_diffrn_orient_matrix_UB_13      0.0447434000
_diffrn_orient_matrix_UB_21      -0.0409468000
_diffrn_orient_matrix_UB_22      -0.0568257000
_diffrn_orient_matrix_UB_23      0.0770793000
_diffrn_orient_matrix_UB_31      0.0806342000
_diffrn_orient_matrix_UB_32      -0.1216543000
_diffrn_orient_matrix_UB_33      0.0352876000
_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  0.0728
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45459
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.073
_diffrn_reflns_theta_min         3.632
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0056(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0658
_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)+(0.1875P)²+0.4091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3067
_reflns_number_total             3468
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01423a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7062618--7062620.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062620
_shelx_shelxl_version_number     2017/1
_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_min   0.938
_shelx_estimated_absorpt_t_max   0.969
_oxdiff_exptl_absorpt_empirical_full_min 0.578
_oxdiff_exptl_absorpt_empirical_full_max 1.807
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
0186c931aec372f5da699b8684d38a3415000374315
;
_diffrn_oxdiff_digest_hkl
;
0174032e5e99c36a0b4b8ce20f6f75eae46bbf
;
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
O1 O 0.58510(10) 0.1127(2) 0.78338(9) 0.0451(4) Uani 1 1 d . . . . .
O2 O 0.56402(10) 0.6094(2) 0.57040(9) 0.0473(4) Uani 1 1 d . . . . .
N2 N 0.56818(13) 0.1589(3) 0.91562(11) 0.0455(5) Uani 1 1 d . . . . .
C4 C 0.43104(11) 0.5556(3) 0.69818(10) 0.0341(4) Uani 1 1 d . . . . .
C8 C 0.56723(11) 0.3714(3) 0.67827(11) 0.0328(4) Uani 1 1 d . . . . .
C7 C 0.52537(11) 0.5200(3) 0.73063(10) 0.0322(4) Uani 1 1 d . . . . .
H006 H 0.555029 0.651565 0.730360 0.039 Uiso 1 1 calc R U . . .
N1 N 0.50508(16) 0.6909(3) 0.93192(11) 0.0590(6) Uani 1 1 d . . . . .
C14 C 0.56131(11) 0.2468(3) 0.84058(10) 0.0345(4) Uani 1 1 d . . . . .
C15 C 0.53732(11) 0.4413(3) 0.81939(11) 0.0329(4) Uani 1 1 d . . . . .
C16 C 0.51866(13) 0.5756(3) 0.88222(11) 0.0389(5) Uani 1 1 d . . . . .
C13 C 0.59490(12) 0.1864(3) 0.70581(11) 0.0358(5) Uani 1 1 d . . . . .
C9 C 0.58048(11) 0.4349(3) 0.59408(11) 0.0354(4) Uani 1 1 d . . . . .
C11 C 0.68034(12) 0.1353(3) 0.58895(12) 0.0412(5) Uani 1 1 d . . . . .
C3 C 0.39549(13) 0.7467(3) 0.70655(13) 0.0448(5) Uani 1 1 d . . . . .
H3 H 0.430063 0.854390 0.728581 0.054 Uiso 1 1 calc R U . . .
C5 C 0.37775(13) 0.3989(3) 0.66360(13) 0.0439(5) Uani 1 1 d . . . . .
H5 H 0.400430 0.269815 0.656797 0.053 Uiso 1 1 calc R U . . .
C12 C 0.63967(16) 0.0356(3) 0.65852(13) 0.0480(5) Uani 1 1 d . . . . .
H12B H 0.599126 -0.067287 0.634631 0.058 Uiso 1 1 calc R U . . .
H12A H 0.683696 -0.032736 0.696669 0.058 Uiso 1 1 calc R U . . .
C10 C 0.61367(14) 0.2751(3) 0.53980(12) 0.0441(5) Uani 1 1 d . . . . .
H10B H 0.638815 0.342948 0.496251 0.053 Uiso 1 1 calc R U . . .
H10A H 0.566284 0.192733 0.513423 0.053 Uiso 1 1 calc R U . . .
C1 C 0.25512(13) 0.6239(4) 0.64841(13) 0.0507(6) Uani 1 1 d . . . . .
C6 C 0.29126(14) 0.4327(4) 0.63914(14) 0.0514(6) Uani 1 1 d . . . . .
H6 H 0.256780 0.325835 0.616146 0.062 Uiso 1 1 calc R U . . .
C2 C 0.30851(14) 0.7789(4) 0.68229(14) 0.0532(6) Uani 1 1 d . . . . .
H2 H 0.285805 0.907948 0.689064 0.064 Uiso 1 1 calc R U . . .
C17 C 0.70725(18) -0.0329(4) 0.53221(15) 0.0584(7) Uani 1 1 d . . . . .
H17B H 0.746034 -0.125269 0.564573 0.088 Uiso 1 1 calc R U . . .
H17A H 0.734862 0.028190 0.489599 0.088 Uiso 1 1 calc R U . . .
H17C H 0.657672 -0.106798 0.506979 0.088 Uiso 1 1 calc R U . . .
C18 C 0.75848(15) 0.2623(5) 0.6243(2) 0.0718(8) Uani 1 1 d . . . . .
H18C H 0.741335 0.371149 0.657826 0.108 Uiso 1 1 calc R U . . .
H18B H 0.783951 0.319039 0.579358 0.108 Uiso 1 1 calc R U . . .
H18A H 0.799199 0.176576 0.657776 0.108 Uiso 1 1 calc R U . . .
C19 C 0.16068(16) 0.6571(6) 0.62264(19) 0.0740(9) Uani 1 1 d . . . . .
H19B H 0.151727 0.774716 0.586998 0.111 Uiso 1 1 calc R U . . .
H19A H 0.134059 0.679086 0.671203 0.111 Uiso 1 1 calc R U . . .
H19C H 0.136118 0.538731 0.593320 0.111 Uiso 1 1 calc R U . . .
H1N H 0.5435(18) 0.214(4) 0.9549(18) 0.053(7) Uiso 1 1 d . . . . .
H2N H 0.575(2) 0.033(6) 0.920(2) 0.073(9) 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 0.0181 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
C14 O1 C13 118.48(14) . . ?
C3 C4 C5 118.18(18) . . ?
C3 C4 C7 119.65(17) . . ?
C5 C4 C7 122.09(16) . . ?
C13 C8 C9 118.62(16) . . ?
C13 C8 C7 122.81(16) . . ?
C9 C8 C7 118.55(15) . . ?
C8 C7 C15 108.39(14) . . ?
C8 C7 C4 113.17(14) . . ?
C15 C7 C4 110.88(14) . . ?
N2 C14 C15 127.98(17) . . ?
N2 C14 O1 110.53(16) . . ?
C15 C14 O1 121.46(16) . . ?
C14 C15 C16 118.71(16) . . ?
C14 C15 C7 123.35(15) . . ?
C16 C15 C7 117.88(15) . . ?
N1 C16 C15 177.3(2) . . ?
C8 C13 O1 122.95(16) . . ?
C8 C13 C12 125.48(16) . . ?
O1 C13 C12 111.56(15) . . ?
O2 C9 C8 120.18(17) . . ?
O2 C9 C10 122.58(16) . . ?
C8 C9 C10 117.23(16) . . ?
C18 C11 C10 109.2(2) . . ?
C18 C11 C12 111.2(2) . . ?
C10 C11 C12 107.85(16) . . ?
C18 C11 C17 109.38(19) . . ?
C10 C11 C17 110.26(17) . . ?
C12 C11 C17 108.99(17) . . ?
C4 C3 C2 120.6(2) . . ?
C6 C5 C4 120.8(2) . . ?
C13 C12 C11 112.67(16) . . ?
C9 C10 C11 112.44(15) . . ?
C2 C1 C6 117.67(19) . . ?
C2 C1 C19 121.9(2) . . ?
C6 C1 C19 120.4(3) . . ?
C5 C6 C1 121.1(2) . . ?
C1 C2 C3 121.6(2) . . ?
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 C14 1.371(2) . ?
O1 C13 1.380(2) . ?
O2 C9 1.219(2) . ?
N2 C14 1.338(2) . ?
C4 C3 1.385(3) . ?
C4 C5 1.391(3) . ?
C4 C7 1.526(2) . ?
C8 C13 1.340(2) . ?
C8 C9 1.475(2) . ?
C8 C7 1.509(2) . ?
C7 C15 1.517(2) . ?
N1 C16 1.148(3) . ?
C14 C15 1.356(3) . ?
C15 C16 1.411(2) . ?
C13 C12 1.493(2) . ?
C9 C10 1.512(3) . ?
C11 C18 1.529(3) . ?
C11 C10 1.528(3) . ?
C11 C12 1.529(3) . ?
C11 C17 1.536(3) . ?
C3 C2 1.391(3) . ?
C5 C6 1.386(3) . ?
C1 C2 1.380(4) . ?
C1 C6 1.392(3) . ?
C1 C19 1.508(3) . ?
