#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:47:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230608 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/65/7156539.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_7156539
loop_
_publ_author_name
'Chandrasekhar, Attoor'
'Ramkumar, Venkatachalam'
'Sankararaman, Sethuraman'
_publ_section_title
;
 Palladium catalyzed carbonylative annulation of the C(sp²)-H
 bond of N,1-diaryl-1H-tetrazol-5-amines and
 N,4-diaryl-4H-triazol-3-amines to quinazolinones.
;
_journal_issue                   44
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8629
_journal_page_last               8638
_journal_paper_doi               10.1039/c8ob02516a
_journal_volume                  16
_journal_year                    2018
_chemical_formula_sum            'C26 H20 N10 Pd'
_chemical_formula_weight         578.92
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-03 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.114(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0025(17)
_cell_length_b                   13.5967(18)
_cell_length_c                   15.1462(14)
_cell_measurement_reflns_used    1607
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.92
_cell_measurement_theta_min      2.65
_cell_volume                     2589.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16326
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.652
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       Block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0480
_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)+(0.0402P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2735
_reflns_number_total             4545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ob02516a2.cif
_cod_data_source_block           1159
_cod_depositor_comments
'Adding full bibliography for 7156537--7156540.cif.'
_cod_database_code               7156539
_shelx_shelxl_version_number     2014/7
_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   0.877
_shelx_estimated_absorpt_t_max   0.929
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
C1 C 0.5376(6) 0.2801(5) 0.8188(5) 0.063(2) Uani 1 1 d . .
H1 H 0.5944 0.2983 0.8061 0.076 Uiso 1 1 calc R U
C2 C 0.5547(8) 0.2546(6) 0.9126(5) 0.082(3) Uani 1 1 d . .
H2 H 0.6232 0.2553 0.9636 0.098 Uiso 1 1 calc R U
C3 C 0.4722(10) 0.2286(7) 0.9304(6) 0.100(4) Uani 1 1 d . .
H3 H 0.4835 0.2110 0.9937 0.121 Uiso 1 1 calc R U
C4 C 0.3721(9) 0.2279(7) 0.8558(7) 0.103(3) Uani 1 1 d . .
H4 H 0.3158 0.2097 0.8692 0.123 Uiso 1 1 calc R U
C5 C 0.3511(7) 0.2532(6) 0.7609(5) 0.081(3) Uani 1 1 d . .
H5 H 0.2824 0.2533 0.7102 0.097 Uiso 1 1 calc R U
C6 C 0.4378(6) 0.2785(5) 0.7456(5) 0.0499(18) Uani 1 1 d . .
C7 C 0.4522(5) 0.3802(5) 0.6105(4) 0.0385(15) Uani 1 1 d . .
C8 C 0.2518(4) 0.4663(5) 0.2689(4) 0.0364(16) Uani 1 1 d . .
C9 C 0.2322(5) 0.3688(5) 0.2455(4) 0.0481(17) Uani 1 1 d . .
H9 H 0.2607 0.3215 0.2946 0.058 Uiso 1 1 calc R U
C10 C 0.1702(6) 0.3400(6) 0.1489(5) 0.071(2) Uani 1 1 d . .
H10 H 0.1564 0.2738 0.1333 0.085 Uiso 1 1 calc R U
C11 C 0.1296(6) 0.4102(7) 0.0769(5) 0.070(2) Uani 1 1 d . .
H11 H 0.0890 0.3910 0.0120 0.084 Uiso 1 1 calc R U
C12 C 0.1477(5) 0.5072(7) 0.0990(5) 0.067(2) Uani 1 1 d . .
H12 H 0.1182 0.5540 0.0494 0.080 Uiso 1 1 calc R U
C13 C 0.2104(5) 0.5373(5) 0.1957(4) 0.0513(18) Uani 1 1 d . .
H13 H 0.2242 0.6036 0.2109 0.062 Uiso 1 1 calc R U
C14 C 0.5363(5) 0.4987(5) 0.2711(4) 0.0430(16) Uani 1 1 d . .
C15 C 0.4575(6) 0.4623(5) 0.1842(4) 0.059(2) Uani 1 1 d . .
H15 H 0.3868 0.4620 0.1737 0.071 Uiso 1 1 calc R U
C16 C 0.4852(8) 0.4264(6) 0.1131(5) 0.082(3) Uani 1 1 d . .
H16 H 0.4326 0.4011 0.0549 0.098 Uiso 1 1 calc R U
C17 C 0.5866(10) 0.4273(6) 0.1265(7) 0.093(3) Uani 1 1 d . .
H17 H 0.6034 0.4035 0.0775 0.111 Uiso 1 1 calc R U
C18 C 0.6654(8) 0.4629(6) 0.2119(7) 0.088(3) Uani 1 1 d . .
H18 H 0.7355 0.4639 0.2209 0.106 Uiso 1 1 calc R U
C19 C 0.6400(6) 0.4975(5) 0.2850(5) 0.061(2) Uani 1 1 d . .
H19 H 0.6936 0.5201 0.3440 0.073 Uiso 1 1 calc R U
C20 C 0.6998(4) 0.4388(5) 0.5827(4) 0.0359(14) Uani 1 1 d . .
C21 C 0.9006(5) 0.4028(5) 0.6723(4) 0.0432(16) Uani 1 1 d . .
C22 C 0.9483(5) 0.4926(5) 0.6978(5) 0.0586(19) Uani 1 1 d . .
H22 H 0.9121 0.5493 0.6662 0.070 Uiso 1 1 calc R U
C23 C 1.0499(6) 0.4980(7) 0.7704(6) 0.085(3) Uani 1 1 d . .
H23 H 1.0820 0.5591 0.7903 0.102 Uiso 1 1 calc R U
C24 C 1.1055(7) 0.4141(9) 0.8147(6) 0.096(3) Uani 1 1 d . .
H24 H 1.1750 0.4178 0.8637 0.115 Uiso 1 1 calc R U
C25 C 1.0565(7) 0.3263(8) 0.7853(6) 0.093(3) Uani 1 1 d . .
H25 H 1.0943 0.2692 0.8135 0.111 Uiso 1 1 calc R U
C26 C 0.9529(6) 0.3183(5) 0.7150(5) 0.063(2) Uani 1 1 d . .
H26 H 0.9197 0.2574 0.6971 0.076 Uiso 1 1 calc R U
N1 N 0.4189(4) 0.3018(4) 0.6461(3) 0.0485(14) Uani 1 1 d . .
N2 N 0.3831(4) 0.2288(4) 0.5751(4) 0.0577(16) Uani 1 1 d . .
N3 N 0.3934(4) 0.2623(4) 0.5002(3) 0.0504(15) Uani 1 1 d . .
N4 N 0.4368(4) 0.3537(4) 0.5192(3) 0.0375(12) Uani 1 1 d . .
N5 N 0.3204(4) 0.4910(4) 0.3677(3) 0.0367(12) Uani 1 1 d . .
N6 N 0.5076(4) 0.5347(3) 0.3448(3) 0.0357(12) Uani 1 1 d . .
N7 N 0.6255(4) 0.3985(4) 0.4975(3) 0.0372(13) Uani 1 1 d . .
N8 N 0.6751(4) 0.3325(4) 0.4642(3) 0.0525(15) Uani 1 1 d . .
N9 N 0.7747(4) 0.3269(4) 0.5238(3) 0.0532(15) Uani 1 1 d . .
N10 N 0.7927(4) 0.3931(4) 0.5986(3) 0.0438(13) Uani 1 1 d . .
Pd1 Pd 0.46996(4) 0.43650(3) 0.42512(3) 0.03200(16) 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 0.0033 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'
Pd Pd -0.9988 1.0072 '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
C6 C1 C2 119.3(7) . .
C6 C1 H1 120.3 . .
C2 C1 H1 120.3 . .
C3 C2 C1 120.0(9) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.8(8) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 122.3(9) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
C6 C5 C4 116.1(8) . .
C6 C5 H5 122.0 . .
C4 C5 H5 122.0 . .
C1 C6 C5 122.5(6) . .
C1 C6 N1 120.0(6) . .
C5 C6 N1 117.4(7) . .
N6 C7 N4 126.3(5) 3_666 .
N6 C7 N1 128.2(5) 3_666 .
N4 C7 N1 105.5(5) . .
C9 C8 C13 120.1(5) . .
C9 C8 N5 117.9(5) . .
C13 C8 N5 121.9(6) . .
C8 C9 C10 120.4(6) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C11 C10 C9 119.4(7) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C12 C11 C10 120.9(7) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C13 120.3(7) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C8 C13 C12 118.8(7) . .
C8 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C19 C14 C15 119.2(6) . .
C19 C14 N6 121.8(6) . .
C15 C14 N6 119.0(6) . .
C16 C15 C14 119.1(7) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 121.2(8) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 120.4(8) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C19 119.4(8) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C14 C19 C18 120.5(7) . .
C14 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
N5 C20 N10 131.0(5) 3_666 .
N5 C20 N7 124.2(5) 3_666 .
N10 C20 N7 104.8(5) . .
C26 C21 C22 121.8(7) . .
C26 C21 N10 116.9(6) . .
C22 C21 N10 121.3(6) . .
C21 C22 C23 118.9(7) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
C22 C23 C24 120.9(9) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C24 C23 118.4(9) . .
C25 C24 H24 120.8 . .
C23 C24 H24 120.8 . .
C24 C25 C26 122.3(9) . .
C24 C25 H25 118.8 . .
C26 C25 H25 118.8 . .
C21 C26 C25 117.6(7) . .
C21 C26 H26 121.2 . .
C25 C26 H26 121.2 . .
C7 N1 N2 108.9(5) . .
C7 N1 C6 130.1(5) . .
N2 N1 C6 119.3(5) . .
N3 N2 N1 106.7(5) . .
N2 N3 N4 110.5(4) . .
C7 N4 N3 108.4(4) . .
C7 N4 Pd1 126.1(4) . .
N3 N4 Pd1 125.5(3) . .
C20 N5 C8 123.8(5) 3_666 .
C20 N5 Pd1 117.5(4) 3_666 .
C8 N5 Pd1 117.3(4) . .
C7 N6 C14 119.5(5) 3_666 .
C7 N6 Pd1 115.5(3) 3_666 .
C14 N6 Pd1 118.7(4) . .
N8 N7 C20 108.3(5) . .
N8 N7 Pd1 124.7(4) . .
C20 N7 Pd1 126.8(4) . .
N9 N8 N7 110.6(5) . .
N8 N9 N10 106.7(5) . .
C20 N10 N9 109.7(5) . .
C20 N10 C21 133.7(5) . .
N9 N10 C21 116.6(5) . .
N5 Pd1 N4 89.50(19) . .
N5 Pd1 N6 89.67(19) . .
N4 Pd1 N6 172.03(18) . .
N5 Pd1 N7 171.41(18) . .
N4 Pd1 N7 90.13(19) . .
N6 Pd1 N7 89.51(19) . .
N5 Pd1 Pd1 90.44(13) . 3_666
N4 Pd1 Pd1 81.16(13) . 3_666
N6 Pd1 Pd1 90.91(13) . 3_666
N7 Pd1 Pd1 81.02(12) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.349(9) .
C1 C2 1.378(9) .
C1 H1 0.9300 .
C2 C3 1.344(12) .
C2 H2 0.9300 .
C3 C4 1.359(12) .
C3 H3 0.9300 .
C4 C5 1.378(10) .
C4 H4 0.9300 .
C5 C6 1.375(9) .
C5 H5 0.9300 .
C6 N1 1.447(7) .
C7 N6 1.333(7) 3_666
C7 N4 1.353(6) .
C7 N1 1.365(7) .
C8 C9 1.368(8) .
C8 C13 1.389(8) .
C8 N5 1.418(6) .
C9 C10 1.389(8) .
C9 H9 0.9300 .
C10 C11 1.370(9) .
C10 H10 0.9300 .
C11 C12 1.358(10) .
C11 H11 0.9300 .
C12 C13 1.398(8) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C19 1.372(8) .
C14 C15 1.385(8) .
C14 N6 1.428(7) .
C15 C16 1.385(9) .
C15 H15 0.9300 .
C16 C17 1.344(11) .
C16 H16 0.9300 .
C17 C18 1.367(11) .
C17 H17 0.9300 .
C18 C19 1.387(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 N5 1.320(7) 3_666
C20 N10 1.364(7) .
C20 N7 1.366(7) .
C21 C26 1.363(8) .
C21 C22 1.363(9) .
C21 N10 1.436(7) .
C22 C23 1.364(9) .
C22 H22 0.9300 .
C23 C24 1.378(11) .
C23 H23 0.9300 .
C24 C25 1.350(11) .
C24 H24 0.9300 .
C25 C26 1.375(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
N1 N2 1.385(6) .
N2 N3 1.289(6) .
N3 N4 1.357(6) .
N4 Pd1 2.024(4) .
N5 C20 1.320(7) 3_666
N5 Pd1 2.022(4) .
N6 C7 1.333(7) 3_666
N6 Pd1 2.026(4) .
N7 N8 1.361(6) .
N7 Pd1 2.028(5) .
N8 N9 1.287(6) .
N9 N10 1.381(6) .
Pd1 Pd1 2.6748(8) 3_666
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_4
C6 C1 C2 C3 -0.1(12) . .
C1 C2 C3 C4 -0.2(14) . .
C2 C3 C4 C5 0.0(15) . .
C3 C4 C5 C6 0.6(14) . .
C2 C1 C6 C5 0.8(11) . .
C2 C1 C6 N1 -177.9(6) . .
C4 C5 C6 C1 -1.0(12) . .
C4 C5 C6 N1 177.7(7) . .
C13 C8 C9 C10 -0.6(10) . .
N5 C8 C9 C10 -176.6(6) . .
C8 C9 C10 C11 0.7(10) . .
C9 C10 C11 C12 -1.1(12) . .
C10 C11 C12 C13 1.4(12) . .
C9 C8 C13 C12 0.9(9) . .
N5 C8 C13 C12 176.8(5) . .
C11 C12 C13 C8 -1.3(10) . .
C19 C14 C15 C16 -0.5(10) . .
N6 C14 C15 C16 -179.3(6) . .
C14 C15 C16 C17 -0.8(12) . .
C15 C16 C17 C18 0.8(14) . .
C16 C17 C18 C19 0.5(14) . .
C15 C14 C19 C18 1.8(10) . .
N6 C14 C19 C18 -179.4(6) . .
C17 C18 C19 C14 -1.8(12) . .
C26 C21 C22 C23 -2.3(10) . .
N10 C21 C22 C23 178.0(6) . .
C21 C22 C23 C24 2.7(12) . .
C22 C23 C24 C25 -0.7(14) . .
C23 C24 C25 C26 -1.8(15) . .
C22 C21 C26 C25 -0.1(10) . .
N10 C21 C26 C25 179.6(6) . .
C24 C25 C26 C21 2.2(13) . .
N6 C7 N1 N2 -179.9(6) 3_666 .
N4 C7 N1 N2 -0.3(7) . .
N6 C7 N1 C6 -15.1(11) 3_666 .
N4 C7 N1 C6 164.4(6) . .
C1 C6 N1 C7 -50.4(10) . .
C5 C6 N1 C7 130.9(7) . .
C1 C6 N1 N2 113.0(7) . .
C5 C6 N1 N2 -65.7(8) . .
C7 N1 N2 N3 -0.6(7) . .
C6 N1 N2 N3 -167.3(6) . .
N1 N2 N3 N4 1.3(7) . .
N6 C7 N4 N3 -179.3(6) 3_666 .
N1 C7 N4 N3 1.1(7) . .
N6 C7 N4 Pd1 -0.3(9) 3_666 .
N1 C7 N4 Pd1 -179.9(4) . .
N2 N3 N4 C7 -1.6(7) . .
N2 N3 N4 Pd1 179.4(4) . .
C9 C8 N5 C20 -135.0(6) . 3_666
C13 C8 N5 C20 49.1(8) . 3_666
C9 C8 N5 Pd1 58.8(6) . .
C13 C8 N5 Pd1 -117.2(6) . .
C19 C14 N6 C7 46.5(8) . 3_666
C15 C14 N6 C7 -134.7(6) . 3_666
C19 C14 N6 Pd1 -104.4(6) . .
C15 C14 N6 Pd1 74.4(6) . .
N5 C20 N7 N8 176.8(5) 3_666 .
N10 C20 N7 N8 -1.1(6) . .
N5 C20 N7 Pd1 1.3(8) 3_666 .
N10 C20 N7 Pd1 -176.6(4) . .
C20 N7 N8 N9 1.5(7) . .
Pd1 N7 N8 N9 177.1(4) . .
N7 N8 N9 N10 -1.3(7) . .
N5 C20 N10 N9 -177.3(6) 3_666 .
N7 C20 N10 N9 0.4(6) . .
N5 C20 N10 C21 0.1(11) 3_666 .
N7 C20 N10 C21 177.7(6) . .
N8 N9 N10 C20 0.5(7) . .
N8 N9 N10 C21 -177.3(5) . .
C26 C21 N10 C20 131.4(7) . .
C22 C21 N10 C20 -48.9(10) . .
C26 C21 N10 N9 -51.4(8) . .
C22 C21 N10 N9 128.3(6) . .
