#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/65/7106546.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_7106546
loop_
_publ_author_name
'Christophe Lincheneau'
'Joseph P. Leonard'
'Thomas McCabe'
'Thorfinnur Gunnlaugsson'
_publ_section_title
;
 Lanthanide directed self-assembly formations of Tb(III) and Eu(III)
 luminescent complexes from tryptophan based pyridyl amide ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              7119
_journal_paper_doi               10.1039/c1cc11326g
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C31 H27 N5 O6'
_chemical_formula_weight         565.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3996(6)
_cell_length_b                   12.7720(9)
_cell_length_c                   23.7627(16)
_cell_measurement_temperature    571(2)
_cell_volume                     2852.8(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    Shelxtl
_computing_publication_material  'Shelxtl and Mercury'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30360
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_Flack   0.6(13)
_refine_ls_extinction_coef       0.0103(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.200
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0564P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                3486
_reflns_number_total             5000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11326g.txt
_cod_data_source_block           jpl030lm
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7106546
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 1.0548(2) 0.34952(16) 0.07760(9) 0.0355(5) Uani 1 1 d . . .
O6 O 1.3064(2) 0.30600(14) -0.03174(7) 0.0512(5) Uani 1 1 d . . .
N3 N 0.8197(2) 0.30312(16) 0.14209(9) 0.0408(5) Uani 1 1 d . . .
H3 H 0.8499 0.2619 0.1161 0.049 Uiso 1 1 calc R . .
O5 O 0.8515(2) 0.45509(15) 0.18837(8) 0.0532(5) Uani 1 1 d . . .
C13 C 1.1526(3) 0.3766(2) 0.03907(10) 0.0375(6) Uani 1 1 d . . .
O2 O 0.8172(2) 0.15203(18) 0.23906(8) 0.0616(6) Uani 1 1 d . . .
C18 C 0.8835(3) 0.3952(2) 0.15036(11) 0.0393(7) Uani 1 1 d . . .
C22 C 0.4805(3) 0.1595(2) 0.18311(11) 0.0438(7) Uani 1 1 d . . .
O3 O 1.1724(3) -0.02941(15) -0.07063(9) 0.0664(6) Uani 1 1 d . . .
C17 C 0.9959(3) 0.4258(2) 0.10808(10) 0.0369(6) Uani 1 1 d . . .
C14 C 1.1915(3) 0.4789(2) 0.02910(12) 0.0496(8) Uani 1 1 d . . .
H14 H 1.2588 0.4952 0.0018 0.060 Uiso 1 1 calc R . .
C12 C 1.2193(3) 0.2900(2) 0.00573(11) 0.0426(7) Uani 1 1 d . . .
N4 N 0.3322(3) 0.0674(2) 0.23683(10) 0.0563(7) Uani 1 1 d . . .
H4 H 0.2951 0.0153 0.2545 0.068 Uiso 1 1 calc R . .
O4 O 1.0193(3) 0.10365(18) -0.06307(11) 0.0797(7) Uani 1 1 d . . .
N1 N 1.1752(3) 0.19531(18) 0.02110(11) 0.0659(8) Uani 1 1 d . . .
H1 H 1.1115 0.1919 0.0470 0.079 Uiso 1 1 calc R . .
C19 C 0.6986(3) 0.2720(2) 0.17701(10) 0.0415(7) Uani 1 1 d . . .
H19 H 0.6401 0.3341 0.1840 0.050 Uiso 1 1 calc R . .
C11 C 1.1255(4) 0.0597(2) -0.04818(13) 0.0543(8) Uani 1 1 d . . .
C1 C 1.1211(3) 0.0009(2) 0.08190(12) 0.0504(8) Uani 1 1 d . . .
C23 C 0.3689(3) 0.2268(2) 0.20178(11) 0.0430(7) Uani 1 1 d . . .
C21 C 0.6061(3) 0.1902(2) 0.14775(11) 0.0465(7) Uani 1 1 d . . .
H21A H 0.5727 0.2182 0.1122 0.056 Uiso 1 1 calc R . .
H21B H 0.6629 0.1286 0.1398 0.056 Uiso 1 1 calc R . .
C3 C 1.0081(3) -0.0722(2) 0.07197(12) 0.0493(7) Uani 1 1 d . . .
C10 C 1.2255(3) 0.0980(2) -0.00213(13) 0.0565(9) Uani 1 1 d . . .
H10 H 1.3179 0.1119 -0.0197 0.068 Uiso 1 1 calc R . .
N5 N 0.9533(3) 0.0261(2) 0.14689(11) 0.0656(8) Uani 1 1 d . . .
H5 H 0.9099 0.0516 0.1757 0.079 Uiso 1 1 calc R . .
C20 C 0.7483(3) 0.2301(2) 0.23285(12) 0.0455(7) Uani 1 1 d . . .
C28 C 0.2786(3) 0.1669(2) 0.23546(11) 0.0463(7) Uani 1 1 d . . .
C27 C 0.1568(3) 0.2072(3) 0.26025(12) 0.0581(8) Uani 1 1 d . . .
H27 H 0.0976 0.1655 0.2822 0.070 Uiso 1 1 calc R . .
O1 O 0.7039(2) 0.29003(17) 0.27465(8) 0.0702(6) Uani 1 1 d . . .
C15 C 1.1277(3) 0.5571(2) 0.06088(13) 0.0589(8) Uani 1 1 d . . .
H15 H 1.1513 0.6269 0.0550 0.071 Uiso 1 1 calc R . .
C8 C 0.9841(4) -0.1529(2) 0.03331(14) 0.0657(9) Uani 1 1 d . . .
H8 H 1.0510 -0.1686 0.0058 0.079 Uiso 1 1 calc R . .
C29 C 0.4542(3) 0.0642(2) 0.20562(12) 0.0513(8) Uani 1 1 d . . .
H29 H 0.5108 0.0052 0.2006 0.062 Uiso 1 1 calc R . .
C16 C 1.0297(3) 0.5303(2) 0.10108(12) 0.0499(8) Uani 1 1 d . . .
H16 H 0.9867 0.5814 0.1232 0.060 Uiso 1 1 calc R . .
C24 C 0.3344(3) 0.3325(2) 0.19308(12) 0.0554(8) Uani 1 1 d . . .
H24 H 0.3918 0.3744 0.1706 0.066 Uiso 1 1 calc R . .
C2 C 1.0815(4) 0.0581(3) 0.12734(13) 0.0591(9) Uani 1 1 d . . .
H2 H 1.1351 0.1120 0.1430 0.071 Uiso 1 1 calc R . .
C9 C 1.2510(4) 0.0184(2) 0.04622(13) 0.0608(9) Uani 1 1 d . . .
H9A H 1.2808 -0.0479 0.0302 0.073 Uiso 1 1 calc R . .
H9B H 1.3277 0.0437 0.0699 0.073 Uiso 1 1 calc R . .
C26 C 0.1272(3) 0.3104(3) 0.25128(12) 0.0643(9) Uani 1 1 d . . .
H26 H 0.0465 0.3394 0.2677 0.077 Uiso 1 1 calc R . .
C25 C 0.2147(3) 0.3736(3) 0.21819(13) 0.0623(9) Uani 1 1 d . . .
H25 H 0.1921 0.4439 0.2130 0.075 Uiso 1 1 calc R . .
C4 C 0.9041(4) -0.0528(2) 0.11375(13) 0.0572(8) Uani 1 1 d . . .
C7 C 0.8592(5) -0.2087(3) 0.03696(17) 0.0837(12) Uani 1 1 d . . .
H7 H 0.8422 -0.2631 0.0119 0.100 Uiso 1 1 calc R . .
C6 C 0.7576(5) -0.1845(3) 0.07789(19) 0.0942(13) Uani 1 1 d . . .
H6 H 0.6728 -0.2220 0.0786 0.113 Uiso 1 1 calc R . .
C31 C 1.0863(4) -0.0706(3) -0.11704(14) 0.0822(11) Uani 1 1 d . . .
H31A H 1.0007 -0.1011 -0.1023 0.123 Uiso 1 1 calc R . .
H31B H 1.1395 -0.1231 -0.1369 0.123 Uiso 1 1 calc R . .
H31C H 1.0624 -0.0147 -0.1423 0.123 Uiso 1 1 calc R . .
C30 C 0.7441(5) 0.2578(4) 0.32976(12) 0.1049(14) Uani 1 1 d . . .
H30A H 0.7124 0.1873 0.3361 0.157 Uiso 1 1 calc R . .
H30B H 0.7012 0.3034 0.3570 0.157 Uiso 1 1 calc R . .
H30C H 0.8457 0.2608 0.3333 0.157 Uiso 1 1 calc R . .
C5 C 0.7788(4) -0.1084(3) 0.11657(15) 0.0780(11) Uani 1 1 d . . .
H50 H 0.7112 -0.0941 0.1441 0.094 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 0.0033 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
C13 N2 C17 117.8(2) . . ?
C18 N3 C19 120.4(2) . . ?
N2 C13 C14 122.9(2) . . ?
N2 C13 C12 117.2(2) . . ?
C14 C13 C12 119.9(2) . . ?
O5 C18 N3 123.4(2) . . ?
O5 C18 C17 120.2(2) . . ?
N3 C18 C17 116.4(2) . . ?
C29 C22 C23 106.5(2) . . ?
C29 C22 C21 126.9(3) . . ?
C23 C22 C21 126.5(3) . . ?
C11 O3 C31 115.2(3) . . ?
N2 C17 C16 123.0(2) . . ?
N2 C17 C18 117.6(2) . . ?
C16 C17 C18 119.4(2) . . ?
C13 C14 C15 118.3(3) . . ?
O6 C12 N1 124.0(2) . . ?
O6 C12 C13 122.7(2) . . ?
N1 C12 C13 113.3(2) . . ?
C28 N4 C29 108.9(2) . . ?
C12 N1 C10 125.3(2) . . ?
N3 C19 C20 110.8(2) . . ?
N3 C19 C21 111.8(2) . . ?
C20 C19 C21 109.6(2) . . ?
O4 C11 O3 123.9(3) . . ?
O4 C11 C10 125.2(3) . . ?
O3 C11 C10 111.0(3) . . ?
C2 C1 C3 106.2(3) . . ?
C2 C1 C9 126.3(3) . . ?
C3 C1 C9 127.3(3) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 C22 107.2(2) . . ?
C24 C23 C22 134.7(3) . . ?
C22 C21 C19 111.8(2) . . ?
C8 C3 C4 118.5(3) . . ?
C8 C3 C1 135.0(3) . . ?
C4 C3 C1 106.4(3) . . ?
N1 C10 C11 110.5(3) . . ?
N1 C10 C9 109.4(2) . . ?
C11 C10 C9 114.6(2) . . ?
C2 N5 C4 109.1(3) . . ?
O2 C20 O1 124.0(3) . . ?
O2 C20 C19 124.9(3) . . ?
O1 C20 C19 111.1(3) . . ?
N4 C28 C27 129.7(3) . . ?
N4 C28 C23 107.4(3) . . ?
C27 C28 C23 122.8(3) . . ?
C26 C27 C28 117.5(3) . . ?
C20 O1 C30 116.1(3) . . ?
C16 C15 C14 119.3(3) . . ?
C7 C8 C3 118.6(4) . . ?
C22 C29 N4 109.9(3) . . ?
C15 C16 C17 118.6(3) . . ?
C25 C24 C23 119.4(3) . . ?
C1 C2 N5 110.7(3) . . ?
C1 C9 C10 112.9(3) . . ?
C27 C26 C25 121.8(3) . . ?
C24 C25 C26 120.3(3) . . ?
N5 C4 C5 130.1(3) . . ?
N5 C4 C3 107.5(3) . . ?
C5 C4 C3 122.4(3) . . ?
C8 C7 C6 120.9(3) . . ?
C5 C6 C7 122.1(4) . . ?
C6 C5 C4 117.6(4) . . ?
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
N2 C13 1.343(3) . ?
N2 C17 1.334(3) . ?
O6 C12 1.227(3) . ?
N3 C18 1.334(3) . ?
N3 C19 1.464(3) . ?
O5 C18 1.221(3) . ?
C13 C14 1.378(3) . ?
C13 C12 1.498(4) . ?
O2 C20 1.199(3) . ?
C18 C17 1.510(3) . ?
C22 C29 1.352(4) . ?
C22 C23 1.427(4) . ?
C22 C21 1.501(4) . ?
O3 C11 1.332(3) . ?
O3 C31 1.466(4) . ?
C17 C16 1.382(4) . ?
C14 C15 1.388(4) . ?
C12 N1 1.330(3) . ?
N4 C28 1.367(4) . ?
N4 C29 1.367(4) . ?
O4 C11 1.199(4) . ?
N1 C10 1.440(3) . ?
C19 C20 1.505(4) . ?
C19 C21 1.526(4) . ?
C11 C10 1.523(4) . ?
C1 C2 1.356(4) . ?
C1 C3 1.433(4) . ?
C1 C9 1.504(4) . ?
C23 C28 1.395(4) . ?
C23 C24 1.404(4) . ?
C3 C8 1.400(4) . ?
C3 C4 1.416(4) . ?
C10 C9 1.552(4) . ?
N5 C2 1.355(4) . ?
N5 C4 1.360(4) . ?
C20 O1 1.321(3) . ?
C28 C27 1.387(4) . ?
C27 C26 1.364(4) . ?
O1 C30 1.424(4) . ?
C15 C16 1.371(4) . ?
C8 C7 1.375(5) . ?
C24 C25 1.377(4) . ?
C26 C25 1.395(4) . ?
C4 C5 1.376(5) . ?
C7 C6 1.398(6) . ?
C6 C5 1.353(5) . ?
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
C17 N2 C13 C14 -1.5(4) . . . . ?
C17 N2 C13 C12 179.1(2) . . . . ?
C19 N3 C18 O5 4.2(4) . . . . ?
C19 N3 C18 C17 -173.1(2) . . . . ?
C13 N2 C17 C16 1.0(4) . . . . ?
C13 N2 C17 C18 178.6(2) . . . . ?
O5 C18 C17 N2 161.9(2) . . . . ?
N3 C18 C17 N2 -20.7(3) . . . . ?
O5 C18 C17 C16 -20.4(4) . . . . ?
N3 C18 C17 C16 157.0(2) . . . . ?
N2 C13 C14 C15 0.8(4) . . . . ?
C12 C13 C14 C15 -179.9(3) . . . . ?
N2 C13 C12 O6 177.6(2) . . . . ?
C14 C13 C12 O6 -1.8(4) . . . . ?
N2 C13 C12 N1 -2.7(3) . . . . ?
C14 C13 C12 N1 177.9(3) . . . . ?
O6 C12 N1 C10 2.2(5) . . . . ?
C13 C12 N1 C10 -177.4(3) . . . . ?
C18 N3 C19 C20 -80.3(3) . . . . ?
C18 N3 C19 C21 157.1(2) . . . . ?
C31 O3 C11 O4 1.6(4) . . . . ?
C31 O3 C11 C10 -177.7(3) . . . . ?
C29 C22 C23 C28 0.0(3) . . . . ?
C21 C22 C23 C28 -177.3(2) . . . . ?
C29 C22 C23 C24 -179.3(3) . . . . ?
C21 C22 C23 C24 3.4(5) . . . . ?
C29 C22 C21 C19 -115.2(3) . . . . ?
C23 C22 C21 C19 61.5(3) . . . . ?
N3 C19 C21 C22 -179.1(2) . . . . ?
C20 C19 C21 C22 57.7(3) . . . . ?
C2 C1 C3 C8 -178.4(3) . . . . ?
C9 C1 C3 C8 7.0(5) . . . . ?
C2 C1 C3 C4 0.1(3) . . . . ?
C9 C1 C3 C4 -174.5(3) . . . . ?
C12 N1 C10 C11 -96.4(3) . . . . ?
C12 N1 C10 C9 136.5(3) . . . . ?
O4 C11 C10 N1 -0.4(4) . . . . ?
O3 C11 C10 N1 178.9(2) . . . . ?
O4 C11 C10 C9 123.8(3) . . . . ?
O3 C11 C10 C9 -56.9(3) . . . . ?
N3 C19 C20 O2 -64.7(3) . . . . ?
C21 C19 C20 O2 59.1(3) . . . . ?
N3 C19 C20 O1 116.3(2) . . . . ?
C21 C19 C20 O1 -119.9(2) . . . . ?
C29 N4 C28 C27 179.3(3) . . . . ?
C29 N4 C28 C23 0.8(3) . . . . ?
C24 C23 C28 N4 178.9(2) . . . . ?
C22 C23 C28 N4 -0.5(3) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
C22 C23 C28 C27 -179.1(2) . . . . ?
N4 C28 C27 C26 -179.1(3) . . . . ?
C23 C28 C27 C26 -0.8(4) . . . . ?
O2 C20 O1 C30 0.7(4) . . . . ?
C19 C20 O1 C30 179.7(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C4 C3 C8 C7 1.2(4) . . . . ?
C1 C3 C8 C7 179.5(3) . . . . ?
C23 C22 C29 N4 0.6(3) . . . . ?
C21 C22 C29 N4 177.8(2) . . . . ?
C28 N4 C29 C22 -0.9(3) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
N2 C17 C16 C15 0.2(4) . . . . ?
C18 C17 C16 C15 -177.3(3) . . . . ?
C28 C23 C24 C25 0.6(4) . . . . ?
C22 C23 C24 C25 179.8(3) . . . . ?
C3 C1 C2 N5 0.5(3) . . . . ?
C9 C1 C2 N5 175.2(3) . . . . ?
C4 N5 C2 C1 -1.0(4) . . . . ?
C2 C1 C9 C10 -87.2(4) . . . . ?
C3 C1 C9 C10 86.4(3) . . . . ?
N1 C10 C9 C1 56.2(3) . . . . ?
C11 C10 C9 C1 -68.6(3) . . . . ?
C28 C27 C26 C25 0.5(4) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C27 C26 C25 C24 0.4(5) . . . . ?
C2 N5 C4 C5 -178.9(3) . . . . ?
C2 N5 C4 C3 1.0(3) . . . . ?
C8 C3 C4 N5 178.1(3) . . . . ?
C1 C3 C4 N5 -0.7(3) . . . . ?
C8 C3 C4 C5 -2.0(4) . . . . ?
C1 C3 C4 C5 179.2(3) . . . . ?
C3 C8 C7 C6 0.8(5) . . . . ?
C8 C7 C6 C5 -2.2(6) . . . . ?
C7 C6 C5 C4 1.4(6) . . . . ?
N5 C4 C5 C6 -179.4(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
loop_
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 23293653
