#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:48:10 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/99/7239934.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_7239934
loop_
_publ_author_name
'Li, Yinghua'
'Zhu, Yingzu'
'Xiang, Shiqun'
'Fan, Weibin'
'Jin, Jiang'
'Huang, Deguang'
_publ_section_title
;
 Temperature controlled condensation of nitriles: efficient and convenient
 synthesis of β-enaminonitriles, 4-aminopyrimidines and
 4-amidinopyrimidines in one system
;
_journal_issue                   11
_journal_name_full               'RSC Advances'
_journal_page_first              6576
_journal_page_last               6583
_journal_paper_doi               10.1039/C9RA10866A
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C14 H11 N3'
_chemical_formula_sum            'C14 H11 N3'
_chemical_formula_weight         221.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-09-27 deposited with the CCDC.	2020-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.772(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3235(3)
_cell_length_b                   14.5512(3)
_cell_length_c                   13.9300(3)
_cell_measurement_reflns_used    5428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.3340
_cell_measurement_theta_min      3.7800
_cell_volume                     2350.69(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9386
_diffrn_reflns_theta_full        69.93
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+0.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                4003
_reflns_number_total             4423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra10866a2.cif
_cod_data_source_block           Compound3c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7239928--7239936.cif.
;
_cod_original_cell_volume        2350.69(9)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7239934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.99798(10) 0.26487(8) -0.04002(8) 0.0233(2) Uani 1 1 d . . .
C2 C 0.96480(9) 0.19874(7) 0.01981(8) 0.0204(2) Uani 1 1 d . . .
C3 C 0.90966(9) 0.11509(7) -0.03405(8) 0.0208(2) Uani 1 1 d . . .
C4 C 0.89717(9) 0.10057(8) -0.13700(8) 0.0249(2) Uani 1 1 d . . .
H4A H 0.9223 0.1458 -0.1739 0.030 Uiso 1 1 calc R . .
C5 C 0.84806(10) 0.01997(8) -0.18383(8) 0.0270(3) Uani 1 1 d . . .
H5A H 0.8397 0.0089 -0.2532 0.032 Uiso 1 1 calc R . .
C6 C 0.81104(9) -0.04474(8) -0.12873(9) 0.0270(2) Uani 1 1 d . . .
H6A H 0.7759 -0.1004 -0.1595 0.032 Uiso 1 1 calc R . .
C7 C 0.82670(9) -0.02597(8) -0.02791(9) 0.0252(2) Uani 1 1 d . . .
H7A H 0.8020 -0.0706 0.0101 0.030 Uiso 1 1 calc R . .
C8 C 0.99775(9) 0.21302(7) 0.12480(8) 0.0192(2) Uani 1 1 d . . .
C9 C 1.06082(9) 0.29764(7) 0.17289(8) 0.0200(2) Uani 1 1 d . . .
C10 C 1.16377(10) 0.28959(8) 0.25529(8) 0.0240(2) Uani 1 1 d . . .
H10A H 1.1916 0.2306 0.2813 0.029 Uiso 1 1 calc R . .
C11 C 1.22518(10) 0.36756(9) 0.29898(9) 0.0308(3) Uani 1 1 d . . .
H11A H 1.2958 0.3617 0.3542 0.037 Uiso 1 1 calc R . .
C12 C 1.18438(12) 0.45415(8) 0.26274(10) 0.0330(3) Uani 1 1 d . . .
H12A H 1.2271 0.5074 0.2927 0.040 Uiso 1 1 calc R . .
C13 C 1.08088(12) 0.46265(8) 0.18251(9) 0.0314(3) Uani 1 1 d . . .
H13A H 1.0519 0.5219 0.1583 0.038 Uiso 1 1 calc R . .
C14 C 1.01983(10) 0.38481(8) 0.13761(8) 0.0252(2) Uani 1 1 d . . .
H14A H 0.9494 0.3910 0.0823 0.030 Uiso 1 1 calc R . .
C15 C 0.47739(9) -0.03182(7) 0.26353(8) 0.0233(2) Uani 1 1 d . . .
C16 C 0.44976(9) 0.04725(7) 0.31081(8) 0.0209(2) Uani 1 1 d . . .
C17 C 0.38919(9) 0.02978(7) 0.38362(8) 0.0215(2) Uani 1 1 d . . .
C18 C 0.36987(9) -0.06015(8) 0.41030(8) 0.0242(2) Uani 1 1 d . . .
H18A H 0.3969 -0.1112 0.3823 0.029 Uiso 1 1 calc R . .
C19 C 0.31109(10) -0.07366(9) 0.47765(9) 0.0288(3) Uani 1 1 d . . .
H19A H 0.2974 -0.1342 0.4964 0.035 Uiso 1 1 calc R . .
C20 C 0.27215(10) 0.00149(9) 0.51776(9) 0.0322(3) Uani 1 1 d . . .
H20A H 0.2309 -0.0062 0.5638 0.039 Uiso 1 1 calc R . .
C21 C 0.29524(11) 0.08785(9) 0.48858(9) 0.0320(3) Uani 1 1 d . . .
H21A H 0.2692 0.1396 0.5163 0.038 Uiso 1 1 calc R . .
C22 C 0.48356(9) 0.13309(7) 0.28725(8) 0.0219(2) Uani 1 1 d . . .
C23 C 0.54336(9) 0.14459(7) 0.21144(8) 0.0225(2) Uani 1 1 d . . .
C24 C 0.64494(10) 0.19611(8) 0.23731(9) 0.0272(2) Uani 1 1 d . . .
H24A H 0.6757 0.2228 0.3032 0.033 Uiso 1 1 calc R . .
C25 C 0.70087(10) 0.20839(8) 0.16709(10) 0.0320(3) Uani 1 1 d . . .
H25A H 0.7705 0.2428 0.1855 0.038 Uiso 1 1 calc R . .
C26 C 0.65599(11) 0.17090(8) 0.07037(10) 0.0326(3) Uani 1 1 d . . .
H26A H 0.6947 0.1794 0.0225 0.039 Uiso 1 1 calc R . .
C27 C 0.55400(11) 0.12068(8) 0.04338(9) 0.0304(3) Uani 1 1 d . . .
H27A H 0.5225 0.0955 -0.0233 0.036 Uiso 1 1 calc R . .
C28 C 0.49831(10) 0.10731(8) 0.11365(9) 0.0256(2) Uani 1 1 d . . .
H28A H 0.4290 0.0725 0.0951 0.031 Uiso 1 1 calc R . .
N1 N 1.02234(10) 0.31503(7) -0.09358(7) 0.0316(2) Uani 1 1 d . . .
N2 N 0.87470(8) 0.05157(6) 0.01964(7) 0.0225(2) Uani 1 1 d . . .
N3 N 0.97867(8) 0.15114(6) 0.18746(6) 0.0218(2) Uani 1 1 d . . .
H3A H 0.9441 0.0990 0.1630 0.026 Uiso 1 1 calc R . .
H3B H 1.0006 0.1623 0.2534 0.026 Uiso 1 1 calc R . .
N4 N 0.49604(9) -0.09861(7) 0.22746(8) 0.0311(2) Uani 1 1 d . . .
N5 N 0.35227(8) 0.10320(7) 0.42337(7) 0.0273(2) Uani 1 1 d . . .
N6 N 0.46746(9) 0.20996(6) 0.33296(7) 0.0276(2) Uani 1 1 d . . .
H6B H 0.4344 0.2074 0.3799 0.033 Uiso 1 1 calc R . .
H6C H 0.4899 0.2632 0.3162 0.033 Uiso 1 1 calc R . .
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
N1 C1 C2 175.85(12) . . ?
C8 C2 C1 118.34(10) . . ?
C8 C2 C3 125.37(10) . . ?
C1 C2 C3 115.88(9) . . ?
N2 C3 C4 121.18(10) . . ?
N2 C3 C2 117.63(9) . . ?
C4 C3 C2 121.16(10) . . ?
C5 C4 C3 119.33(11) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 119.35(10) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 118.07(11) . . ?
C7 C6 H6A 121.0 . . ?
C5 C6 H6A 121.0 . . ?
N2 C7 C6 123.81(11) . . ?
N2 C7 H7A 118.1 . . ?
C6 C7 H7A 118.1 . . ?
N3 C8 C2 122.30(10) . . ?
N3 C8 C9 116.49(9) . . ?
C2 C8 C9 121.17(9) . . ?
C14 C9 C10 119.09(10) . . ?
C14 C9 C8 121.53(10) . . ?
C10 C9 C8 119.38(9) . . ?
C11 C10 C9 120.08(11) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 120.48(11) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C13 119.68(11) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 120.07(11) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 120.56(11) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
N4 C15 C16 176.28(11) . . ?
C22 C16 C15 118.65(10) . . ?
C22 C16 C17 125.48(10) . . ?
C15 C16 C17 115.85(9) . . ?
N5 C17 C18 121.21(10) . . ?
N5 C17 C16 117.76(10) . . ?
C18 C17 C16 121.03(10) . . ?
C19 C18 C17 119.24(11) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C18 C19 C20 119.67(11) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 117.76(11) . . ?
C21 C20 H20A 121.1 . . ?
C19 C20 H20A 121.1 . . ?
N5 C21 C20 123.95(11) . . ?
N5 C21 H21A 118.0 . . ?
C20 C21 H21A 118.0 . . ?
N6 C22 C16 122.38(10) . . ?
N6 C22 C23 115.70(10) . . ?
C16 C22 C23 121.90(10) . . ?
C28 C23 C24 119.09(11) . . ?
C28 C23 C22 121.36(10) . . ?
C24 C23 C22 119.52(10) . . ?
C25 C24 C23 120.21(11) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 120.40(11) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C25 C26 C27 119.82(11) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C28 C27 C26 120.05(11) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C23 120.42(11) . . ?
C27 C28 H28A 119.8 . . ?
C23 C28 H28A 119.8 . . ?
C7 N2 C3 118.25(9) . . ?
C8 N3 H3A 120.0 . . ?
C8 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C21 N5 C17 118.15(10) . . ?
C22 N6 H6B 120.0 . . ?
C22 N6 H6C 120.0 . . ?
H6B N6 H6C 120.0 . . ?
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 N1 1.1537(15) . ?
C1 C2 1.4208(15) . ?
C2 C8 1.3947(14) . ?
C2 C3 1.4701(15) . ?
C3 N2 1.3482(14) . ?
C3 C4 1.4056(15) . ?
C4 C5 1.3784(16) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3859(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.3787(16) . ?
C6 H6A 0.9500 . ?
C7 N2 1.3404(14) . ?
C7 H7A 0.9500 . ?
C8 N3 1.3291(13) . ?
C8 C9 1.4889(15) . ?
C9 C14 1.3920(15) . ?
C9 C10 1.3984(15) . ?
C10 C11 1.3851(16) . ?
C10 H10A 0.9500 . ?
C11 C12 1.3870(18) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3881(19) . ?
C12 H12A 0.9500 . ?
C13 C14 1.3863(17) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 N4 1.1524(15) . ?
C15 C16 1.4231(15) . ?
C16 C22 1.3906(15) . ?
C16 C17 1.4706(15) . ?
C17 N5 1.3512(14) . ?
C17 C18 1.4025(15) . ?
C18 C19 1.3796(16) . ?
C18 H18A 0.9500 . ?
C19 C20 1.3855(18) . ?
C19 H19A 0.9500 . ?
C20 C21 1.3798(18) . ?
C20 H20A 0.9500 . ?
C21 N5 1.3420(15) . ?
C21 H21A 0.9500 . ?
C22 N6 1.3346(14) . ?
C22 C23 1.4876(15) . ?
C23 C28 1.3951(16) . ?
C23 C24 1.3978(16) . ?
C24 C25 1.3858(17) . ?
C24 H24A 0.9500 . ?
C25 C26 1.3837(19) . ?
C25 H25A 0.9500 . ?
C26 C27 1.3911(18) . ?
C26 H26A 0.9500 . ?
C27 C28 1.3863(16) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N6 H6B 0.8800 . ?
N6 H6C 0.8800 . ?
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
N1 C1 C2 C8 172.9(16) . . . . ?
N1 C1 C2 C3 -0.2(17) . . . . ?
C8 C2 C3 N2 8.87(15) . . . . ?
C1 C2 C3 N2 -178.61(9) . . . . ?
C8 C2 C3 C4 -169.16(10) . . . . ?
C1 C2 C3 C4 3.36(14) . . . . ?
N2 C3 C4 C5 0.13(16) . . . . ?
C2 C3 C4 C5 178.09(10) . . . . ?
C3 C4 C5 C6 0.58(16) . . . . ?
C4 C5 C6 C7 -0.93(16) . . . . ?
C5 C6 C7 N2 0.62(17) . . . . ?
C1 C2 C8 N3 -174.36(10) . . . . ?
C3 C2 C8 N3 -2.00(17) . . . . ?
C1 C2 C8 C9 3.15(15) . . . . ?
C3 C2 C8 C9 175.50(9) . . . . ?
N3 C8 C9 C14 -130.18(11) . . . . ?
C2 C8 C9 C14 52.18(14) . . . . ?
N3 C8 C9 C10 49.96(13) . . . . ?
C2 C8 C9 C10 -127.69(11) . . . . ?
C14 C9 C10 C11 -1.73(16) . . . . ?
C8 C9 C10 C11 178.14(10) . . . . ?
C9 C10 C11 C12 1.10(17) . . . . ?
C10 C11 C12 C13 0.39(18) . . . . ?
C11 C12 C13 C14 -1.24(17) . . . . ?
C12 C13 C14 C9 0.60(17) . . . . ?
C10 C9 C14 C13 0.88(16) . . . . ?
C8 C9 C14 C13 -178.98(10) . . . . ?
N4 C15 C16 C22 -171.4(18) . . . . ?
N4 C15 C16 C17 10.1(19) . . . . ?
C22 C16 C17 N5 7.35(16) . . . . ?
C15 C16 C17 N5 -174.24(9) . . . . ?
C22 C16 C17 C18 -173.04(10) . . . . ?
C15 C16 C17 C18 5.37(15) . . . . ?
N5 C17 C18 C19 0.63(16) . . . . ?
C16 C17 C18 C19 -178.97(9) . . . . ?
C17 C18 C19 C20 0.01(16) . . . . ?
C18 C19 C20 C21 -0.53(17) . . . . ?
C19 C20 C21 N5 0.47(19) . . . . ?
C15 C16 C22 N6 -175.70(10) . . . . ?
C17 C16 C22 N6 2.67(17) . . . . ?
C15 C16 C22 C23 2.41(15) . . . . ?
C17 C16 C22 C23 -179.22(9) . . . . ?
N6 C22 C23 C28 -129.71(11) . . . . ?
C16 C22 C23 C28 52.05(15) . . . . ?
N6 C22 C23 C24 48.31(14) . . . . ?
C16 C22 C23 C24 -129.93(11) . . . . ?
C28 C23 C24 C25 -1.14(16) . . . . ?
C22 C23 C24 C25 -179.20(10) . . . . ?
C23 C24 C25 C26 0.88(17) . . . . ?
C24 C25 C26 C27 0.09(17) . . . . ?
C25 C26 C27 C28 -0.79(17) . . . . ?
C26 C27 C28 C23 0.52(17) . . . . ?
C24 C23 C28 C27 0.44(16) . . . . ?
C22 C23 C28 C27 178.47(10) . . . . ?
C6 C7 N2 C3 0.08(16) . . . . ?
C4 C3 N2 C7 -0.46(15) . . . . ?
C2 C3 N2 C7 -178.49(9) . . . . ?
C20 C21 N5 C17 0.14(18) . . . . ?
C18 C17 N5 C21 -0.69(16) . . . . ?
C16 C17 N5 C21 178.92(10) . . . . ?
