#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:54:17 +0300 (Sun, 05 May 2024) $
#$Revision: 291519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/29/7132900.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_7132900
loop_
_publ_author_name
'Sadaphal, Vikas Ashokrao'
'Wu, Tien-Lin'
'Liu, Rai-Shung'
_publ_section_title
;
 Synthesis of two nitrogen-containing polyaromatic compounds through gold
 catalysis/DBU-promoted cyclizations.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4294
_journal_page_last               4297
_journal_paper_doi               10.1039/d4cc00113c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C17 H10 N2'
_chemical_formula_sum            'C17 H10 N2'
_chemical_formula_weight         242.27
_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     dual
_audit_creation_date             2023-05-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-23 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.50440(10)
_cell_length_b                   12.6636(5)
_cell_length_c                   19.6473(8)
_cell_measurement_reflns_used    5431
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      71.0840
_cell_measurement_theta_min      3.4820
_cell_volume                     1120.72(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_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     52.00 104.00   0.50    0.76    --   80.07  15.00 150.00  104
  2  ω     55.00 124.00   0.50    0.76    --   80.07  15.00  30.00  138
  3  ω     42.00  89.00   0.50    0.76    --   70.49   0.00 -30.00   94
  4  ω     62.00 119.00   0.50    0.76    --   74.85  15.00-120.00  114
  5  ω     50.00  79.00   0.50    0.76    --   74.85   0.00 -30.00   58
  6  ω     26.00  80.00   0.50    0.76    --   61.96   0.00  30.00  108
  7  ω     31.00  97.00   0.50    0.76    --   61.96   0.00  90.00  132
  8  ω     37.00  95.00   0.50    0.76    --   61.96   0.00 150.00  116
  9  ω     29.00  55.00   0.50    0.76    --   61.96 -95.00 150.00   52
 10  ω     37.00  62.00   0.50    0.76    --   74.85-125.00 150.00   50
 11  ω     65.00  99.00   0.50    0.76    --   70.49-125.00 -30.00   68
 12  ω     39.00  67.00   0.50    0.76    --   80.07-125.00-150.00   56
 13  ω     30.00  56.00   0.50    0.76    --   70.49-125.00 -30.00   52
 14  ω     37.00 108.00   0.50    0.76    --   80.07-125.00-180.00  142
 15  ω     84.00 109.00   0.50    0.76    --   80.07-125.00 -60.00   50
 16  ω     83.00 108.00   0.50    0.76    --   80.07-125.00-150.00   50
 17  ω     38.00  67.00   0.50    0.76    --   80.07-125.00 -60.00   58
 18  ω     34.00  59.00   0.50    0.76    --   70.49-106.00  66.00   50
 19  ω     43.00  68.00   0.50    0.76    --   80.07-106.00  66.00   50
 20  ω     24.00  52.00   0.50    0.76    --   61.96 -95.00  90.00   56
 21  ω     24.00  67.00   0.50    0.76    --   61.96-106.00  66.00   86
 22  ω     73.00 109.00   0.50    0.76    --   80.07-125.00 120.00   72
 23  ω     40.00  65.00   0.50    0.76    --   80.07-125.00 120.00   50
 24  ω     32.00  66.00   0.50    0.76    --   61.96 -95.00 120.00   68
 25  ω     53.00  78.00   0.50    0.76    --   74.85 -95.00   0.00   50
 26  ω     46.00  73.00   0.50    0.76    --   74.85 -95.00 -60.00   54
 27  ω     32.00  63.00   0.50    0.76    --   61.96 -95.00-120.00   62
 28  ω     64.00  89.00   0.50    0.76    --   80.07 -95.00-150.00   50
 29  ω     79.00 104.00   0.50    0.76    --   80.07 125.00  90.00   50
 30  ω    -90.00 -65.00   0.50    0.76    --  -77.57 106.00 165.00   50
 31  ω    -65.00 -28.00   0.50    0.76    --  -64.74 106.00 165.00   74
 32  ω    -68.00 -42.00   0.50    0.76    --  -74.46 106.00 165.00   52
 33  ω    -99.00 -34.00   0.50    0.76    --  -77.57 125.00   0.00  130
 34  ω    -63.00 -37.00   0.50    0.76    --  -74.46 125.00 -60.00   52
 35  ω   -103.00 -78.00   0.50    0.76    --  -74.46 125.00 -60.00   50
 36  ω   -121.00 -93.00   0.50    0.76    --  -77.57-125.00  30.00   56
 37  ω   -119.00 -78.00   0.50    0.76    --  -77.57-125.00  90.00   82
 38  ω   -118.00 -80.00   0.50    0.76    --  -77.57-125.00   0.00   76
 39  ω   -106.00 -74.00   0.50    0.76    --  -77.57-125.00-150.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1069165000
_diffrn_orient_matrix_UB_12      -0.0515838000
_diffrn_orient_matrix_UB_13      -0.0667135000
_diffrn_orient_matrix_UB_21      0.0383469000
_diffrn_orient_matrix_UB_22      0.1060613000
_diffrn_orient_matrix_UB_23      -0.0372313000
_diffrn_orient_matrix_UB_31      0.3225682000
_diffrn_orient_matrix_UB_32      -0.0297613000
_diffrn_orient_matrix_UB_33      -0.0177265000
_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  0.0669
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12127
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.055
_diffrn_reflns_theta_max         67.055
_diffrn_reflns_theta_min         4.153
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.3(13)
_refine_ls_extinction_coef       0.0032(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0554
_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)+(0.0919P)²+0.3346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1836
_reflns_number_total             2008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00113c2.cif
_cod_data_source_block           230522lt2_auto
_cod_depositor_comments
'Adding full bibliography for 7132900--7132907.cif.'
_cod_database_code               7132900
_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.
;
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.3(13)
 -0.3(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19)
;
_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 1.668
_oxdiff_exptl_absorpt_empirical_full_min 0.493
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.5149(8) 0.5503(3) 0.69194(18) 0.0297(8) Uani 1 1 d . . . . .
C2 C 0.7189(8) 0.5199(3) 0.74484(19) 0.0304(9) Uani 1 1 d . . . . .
C3 C 0.8483(8) 0.4167(3) 0.74059(17) 0.0302(9) Uani 1 1 d . . . . .
C4 C 0.7738(8) 0.3439(3) 0.68715(18) 0.0327(8) Uani 1 1 d . . . . .
H4 H 0.861562 0.275747 0.686018 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5752(8) 0.3735(3) 0.63779(17) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.2923(9) 0.3486(3) 0.53994(18) 0.0347(9) Uani 1 1 d . . . . .
H7 H 0.234235 0.304171 0.503339 0.042 Uiso 1 1 calc R U . . .
C8 C 0.1638(8) 0.4527(3) 0.54294(17) 0.0308(9) Uani 1 1 d . . . . .
C9 C -0.0411(8) 0.5020(3) 0.50006(19) 0.0347(9) Uani 1 1 d . . . . .
H9 H -0.118975 0.465925 0.461614 0.042 Uiso 1 1 calc R U . . .
C10 C -0.1301(9) 0.6060(3) 0.5148(2) 0.0381(10) Uani 1 1 d . . . . .
H10 H -0.268565 0.639192 0.485209 0.046 Uiso 1 1 calc R U . . .
C11 C -0.0248(8) 0.6632(3) 0.57087(18) 0.0354(9) Uani 1 1 d . . . . .
H11 H -0.092953 0.732948 0.579297 0.042 Uiso 1 1 calc R U . . .
C12 C 0.1842(7) 0.6154(3) 0.61466(18) 0.0300(8) Uani 1 1 d . . . . .
C13 C 0.2599(8) 0.5129(3) 0.59691(18) 0.0305(8) Uani 1 1 d . . . . .
C15 C 0.7937(8) 0.5860(3) 0.79931(18) 0.0344(9) Uani 1 1 d . . . . .
H15 H 0.705008 0.653878 0.802648 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9934(9) 0.5542(3) 0.84800(19) 0.0385(9) Uani 1 1 d . . . . .
H16 H 1.043380 0.600205 0.884412 0.046 Uiso 1 1 calc R U . . .
C17 C 1.1223(9) 0.4548(3) 0.84407(19) 0.0395(10) Uani 1 1 d . . . . .
H17 H 1.259930 0.433146 0.877951 0.047 Uiso 1 1 calc R U . . .
C18 C 1.0533(8) 0.3881(3) 0.79220(18) 0.0342(9) Uani 1 1 d . . . . .
H18 H 1.144749 0.320509 0.790470 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3484(8) 0.6396(3) 0.67565(18) 0.0310(8) Uani 1 1 d . . . . .
H19 H 0.344043 0.704208 0.700146 0.037 Uiso 1 1 calc R U . . .
N6 N 0.4848(7) 0.3104(3) 0.58426(15) 0.0346(8) Uani 1 1 d . . . . .
N14 N 0.4611(7) 0.4741(2) 0.64329(15) 0.0289(7) 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'
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
C19 C1 C2 136.6(3) . . ?
N14 C1 C2 115.1(3) . . ?
N14 C1 C19 108.3(3) . . ?
C3 C2 C1 117.5(3) . . ?
C15 C2 C1 123.1(4) . . ?
C15 C2 C3 119.5(3) . . ?
C2 C3 C4 122.2(3) . . ?
C18 C3 C2 117.2(3) . . ?
C18 C3 C4 120.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 N6 125.0(3) . . ?
C4 C5 N14 116.1(3) . . ?
N14 C5 N6 119.0(3) . . ?
C8 C7 H7 117.6 . . ?
N6 C7 H7 117.6 . . ?
N6 C7 C8 124.9(3) . . ?
C9 C8 C7 130.5(4) . . ?
C13 C8 C7 114.3(3) . . ?
C13 C8 C9 115.2(4) . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.3(4) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 118.9(4) . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C19 139.3(4) . . ?
C13 C12 C11 114.3(3) . . ?
C13 C12 C19 106.4(3) . . ?
C8 C13 C12 129.4(3) . . ?
C8 C13 N14 121.4(3) . . ?
N14 C13 C12 109.2(3) . . ?
C2 C15 H15 119.5 . . ?
C16 C15 C2 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C3 C18 H18 119.2 . . ?
C17 C18 C3 121.7(4) . . ?
C17 C18 H18 119.2 . . ?
C1 C19 C12 107.2(3) . . ?
C1 C19 H19 126.4 . . ?
C12 C19 H19 126.4 . . ?
C7 N6 C5 118.9(3) . . ?
C5 N14 C1 129.5(3) . . ?
C13 N14 C1 109.0(3) . . ?
C13 N14 C5 121.6(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
C1 C2 1.440(5) . ?
C1 C19 1.393(5) . ?
C1 N14 1.380(5) . ?
C2 C3 1.433(5) . ?
C2 C15 1.400(5) . ?
C3 C4 1.437(5) . ?
C3 C18 1.419(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(5) . ?
C5 N6 1.382(4) . ?
C5 N14 1.379(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.440(6) . ?
C7 N6 1.321(5) . ?
C8 C9 1.397(5) . ?
C8 C13 1.376(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.407(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(5) . ?
C12 C13 1.387(5) . ?
C12 C19 1.441(5) . ?
C13 N14 1.376(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.360(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.8(5) . . . . ?
C1 C2 C3 C18 178.9(3) . . . . ?
C1 C2 C15 C16 -178.9(3) . . . . ?
C2 C1 C19 C12 -179.2(4) . . . . ?
C2 C1 N14 C5 -0.3(5) . . . . ?
C2 C1 N14 C13 179.0(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C18 C17 0.8(5) . . . . ?
C2 C15 C16 C17 -0.6(6) . . . . ?
C3 C2 C15 C16 1.2(5) . . . . ?
C3 C4 C5 N6 -179.6(3) . . . . ?
C3 C4 C5 N14 0.5(5) . . . . ?
C4 C3 C18 C17 -178.5(3) . . . . ?
C4 C5 N6 C7 -179.8(4) . . . . ?
C4 C5 N14 C1 -0.7(5) . . . . ?
C4 C5 N14 C13 -180.0(3) . . . . ?
C7 C8 C9 C10 -179.8(4) . . . . ?
C7 C8 C13 C12 179.5(3) . . . . ?
C7 C8 C13 N14 -0.3(5) . . . . ?
C8 C7 N6 C5 -0.4(5) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C8 C13 N14 C1 -179.4(3) . . . . ?
C8 C13 N14 C5 0.0(5) . . . . ?
C9 C8 C13 C12 -0.4(6) . . . . ?
C9 C8 C13 N14 179.8(3) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C10 C11 C12 C19 -179.5(4) . . . . ?
C11 C12 C13 C8 0.9(5) . . . . ?
C11 C12 C13 N14 -179.3(3) . . . . ?
C11 C12 C19 C1 178.4(4) . . . . ?
C12 C13 N14 C1 0.8(4) . . . . ?
C12 C13 N14 C5 -179.8(3) . . . . ?
C13 C8 C9 C10 0.1(5) . . . . ?
C13 C12 C19 C1 -0.2(4) . . . . ?
C15 C2 C3 C4 178.0(3) . . . . ?
C15 C2 C3 C18 -1.3(5) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C3 -0.2(6) . . . . ?
C18 C3 C4 C5 -180.0(3) . . . . ?
C19 C1 C2 C3 -178.6(4) . . . . ?
C19 C1 C2 C15 1.5(7) . . . . ?
C19 C1 N14 C5 179.8(3) . . . . ?
C19 C1 N14 C13 -0.9(4) . . . . ?
C19 C12 C13 C8 179.8(4) . . . . ?
C19 C12 C13 N14 -0.4(4) . . . . ?
N6 C5 N14 C1 179.4(3) . . . . ?
N6 C5 N14 C13 0.1(5) . . . . ?
N6 C7 C8 C9 -179.6(4) . . . . ?
N6 C7 C8 C13 0.5(5) . . . . ?
N14 C1 C2 C3 1.6(5) . . . . ?
N14 C1 C2 C15 -178.3(3) . . . . ?
N14 C1 C19 C12 0.6(4) . . . . ?
N14 C5 N6 C7 0.1(5) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.3(13)
2 -0.3(13)
