#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:19:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234817 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349491.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_4349491
loop_
_publ_author_name
'Chen, Min-Min'
'Chen, Liang'
'Li, Hong-Xi'
'Brammer, Lee'
'Lang, Jian-Ping'
_publ_section_title
;
 Highly selective detection of Hg2+ and MeHgI by
 di-pyridin-2-yl-[4-(2-pyridin-4-yl-vinyl)-phenyl]-amine and its zinc
 coordination polymer
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1297
_journal_paper_doi               10.1039/C6QI00160B
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C46 H36 Hg2 N12 O12, 4(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C54 H50 Hg2 N16 O13'
_chemical_formula_weight         1532.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-13 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.350(18)
_cell_angle_beta                 104.121(16)
_cell_angle_gamma                102.151(18)
_cell_formula_units_Z            1
_cell_length_a                   9.316(3)
_cell_length_b                   12.398(4)
_cell_length_c                   13.684(4)
_cell_measurement_reflns_used    8776
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.53
_cell_volume                     1480.9(8)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega 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  0.1278
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56705
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    5.253
_exptl_absorpt_correction_T_max  0.4197
_exptl_absorpt_correction_T_min  0.2278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0446
_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)+(0.0578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                5032
_reflns_number_total             6816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00160b2.cif
_cod_data_source_block           2
_cod_database_code               4349491
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Hg1 Hg 0.38120(3) 0.74271(2) 0.726921(18) 0.03701(11) Uani 1 1 d .
N2 N 0.3584(6) 0.7850(5) 0.9626(4) 0.0364(13) Uani 1 1 d .
N3 N 0.5163(6) 0.7232(4) 0.8715(4) 0.0351(12) Uani 1 1 d .
N1 N -0.2628(6) 1.1927(5) 0.3997(4) 0.0361(13) Uani 1 1 d .
C15 C 0.6350(9) 0.6769(7) 0.8681(6) 0.0498(19) Uani 1 1 d .
H15 H 0.6632 0.6705 0.8076 0.060 Uiso 1 1 calc R
O1 O 0.6487(6) 0.8353(5) 0.6825(5) 0.0604(14) Uani 1 1 d .
C3 C -0.1137(8) 1.0930(6) 0.5543(5) 0.0378(16) Uani 1 1 d .
C2 C -0.0337(8) 1.1875(6) 0.5230(5) 0.0424(17) Uani 1 1 d .
H2 H 0.0696 1.2180 0.5534 0.051 Uiso 1 1 calc R
O2 O 0.7348(7) 0.7526(6) 0.5724(5) 0.0784(19) Uani 1 1 d .
C10 C 0.3898(7) 0.9468(5) 0.8714(5) 0.0328(14) Uani 1 1 d .
H10 H 0.4939 0.9665 0.9034 0.039 Uiso 1 1 calc R
C19 C 0.2775(7) 0.7663(6) 1.0395(5) 0.0374(16) Uani 1 1 d .
N6 N 0.1801(7) 0.5021(5) 0.7305(5) 0.0486(15) Uani 1 1 d .
N5 N 0.6392(7) 0.7506(6) 0.6212(5) 0.0483(16) Uani 1 1 d .
C11 C 0.2978(7) 0.8533(5) 0.8901(4) 0.0315(14) Uani 1 1 d .
O3 O 0.5336(6) 0.6661(5) 0.6122(4) 0.0599(14) Uani 1 1 d .
C14 C 0.4749(8) 0.7369(5) 0.9586(5) 0.0344(14) Uani 1 1 d .
C7 C 0.1021(8) 1.0540(6) 0.6856(5) 0.0399(16) Uani 1 1 d .
H7 H 0.1675 1.1178 0.6766 0.048 Uiso 1 1 calc R
C6 C -0.0416(8) 1.0333(6) 0.6328(5) 0.0410(16) Uani 1 1 d .
H6 H -0.1065 0.9726 0.6472 0.049 Uiso 1 1 calc R
O4 O 0.2005(7) 0.5594(5) 0.6617(4) 0.0675(17) Uani 1 1 d .
N4 N 0.2822(8) 0.8577(5) 1.0987(5) 0.0513(16) Uani 1 1 d .
C12 C 0.1422(8) 0.8229(6) 0.8431(5) 0.0392(16) Uani 1 1 d .
H12 H 0.0815 0.7586 0.8554 0.047 Uiso 1 1 calc R
C9 C 0.3254(8) 1.0115(6) 0.8041(5) 0.0376(15) Uani 1 1 d .
H9 H 0.3884 1.0734 0.7900 0.045 Uiso 1 1 calc R
C8 C 0.1673(8) 0.9863(5) 0.7562(5) 0.0358(15) Uani 1 1 d .
C18 C 0.5579(9) 0.7035(6) 1.0457(5) 0.0457(18) Uani 1 1 d .
H18 H 0.5336 0.7157 1.1072 0.055 Uiso 1 1 calc R
C13 C 0.0782(7) 0.8899(6) 0.7775(5) 0.0411(16) Uani 1 1 d .
H13 H -0.0263 0.8702 0.7470 0.049 Uiso 1 1 calc R
O5 O 0.1167(8) 0.4022(5) 0.7078(5) 0.0759(18) Uani 1 1 d .
C21 C 0.1228(10) 0.6484(9) 1.1199(7) 0.068(3) Uani 1 1 d .
H21 H 0.0718 0.5784 1.1283 0.081 Uiso 1 1 calc R
C1 C -0.1145(8) 1.2330(6) 0.4454(5) 0.0443(17) Uani 1 1 d .
H1 H -0.0627 1.2950 0.4240 0.053 Uiso 1 1 calc R
C5 C -0.3379(8) 1.1032(7) 0.4299(6) 0.0488(19) Uani 1 1 d .
H5 H -0.4414 1.0746 0.3987 0.059 Uiso 1 1 calc R
O6 O 0.2206(8) 0.5469(6) 0.8195(5) 0.0798(19) Uani 1 1 d .
C16 C 0.7147(9) 0.6394(7) 0.9502(6) 0.059(2) Uani 1 1 d .
H16 H 0.7934 0.6057 0.9452 0.070 Uiso 1 1 calc R
C22 C 0.1228(10) 0.7403(9) 1.1802(7) 0.070(3) Uani 1 1 d .
H22 H 0.0698 0.7349 1.2297 0.084 Uiso 1 1 calc R
C4 C -0.2651(8) 1.0526(7) 0.5061(6) 0.0507(19) Uani 1 1 d .
H4 H -0.3200 0.9900 0.5250 0.061 Uiso 1 1 calc R
C17 C 0.6751(9) 0.6529(7) 1.0416(6) 0.057(2) Uani 1 1 d .
H17 H 0.7269 0.6282 1.0990 0.069 Uiso 1 1 calc R
C20 C 0.1993(10) 0.6588(7) 1.0452(6) 0.056(2) Uani 1 1 d .
H20 H 0.1987 0.5971 1.0008 0.067 Uiso 1 1 calc R
C23 C 0.2019(11) 0.8418(9) 1.1678(7) 0.073(3) Uani 1 1 d .
H23 H 0.2000 0.9044 1.2101 0.088 Uiso 1 1 calc R
N8 N 0.1446(10) 0.4196(8) 0.2478(6) 0.082(2) Uani 1 1 d .
C24 C 0.4832(13) 0.2771(12) 0.6537(9) 0.087(3) Uani 1 1 d .
N7 N 0.5101(16) 0.1954(12) 0.6454(11) 0.142(5) Uani 1 1 d .
C27 C 0.2012(14) 0.5234(12) 0.4288(8) 0.115(5) Uani 1 1 d .
H27A H 0.2876 0.5049 0.4721 0.173 Uiso 1 1 calc R
H27B H 0.1146 0.5032 0.4554 0.173 Uiso 1 1 calc R
H27C H 0.2238 0.6022 0.4266 0.173 Uiso 1 1 calc R
C25 C 0.4569(14) 0.3836(12) 0.6665(12) 0.120(5) Uani 1 1 d .
H25A H 0.5187 0.4237 0.7317 0.180 Uiso 1 1 calc R
H25B H 0.3511 0.3774 0.6628 0.180 Uiso 1 1 calc R
H25C H 0.4826 0.4231 0.6136 0.180 Uiso 1 1 calc R
O7 O 0.0937(19) 0.0515(12) 0.0144(9) 0.119(8) Uani 0.50 1 d P
H7A H 0.0599 0.0896 -0.0305 0.143 Uiso 0.50 1 d PR
H7B H 0.1327 0.0083 -0.0171 0.143 Uiso 0.50 1 d PR
C26 C 0.1676(11) 0.4631(8) 0.3272(8) 0.064(2) 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 0.0033 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'
Hg Hg -2.3894 9.2266 '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
N1 Hg1 N3 164.9(2) 2_576 .
N1 Hg1 O4 89.1(2) 2_576 .
N3 Hg1 O4 104.6(2) . .
N1 Hg1 O3 89.2(2) 2_576 .
N3 Hg1 O3 98.6(2) . .
O4 Hg1 O3 83.2(2) . .
C14 N2 C19 121.1(5) . .
C14 N2 C11 124.9(5) . .
C19 N2 C11 113.9(5) . .
C14 N3 C15 120.5(6) . .
C14 N3 Hg1 123.4(4) . .
C15 N3 Hg1 115.2(5) . .
C1 N1 C5 118.6(6) . .
C1 N1 Hg1 122.7(5) . 2_576
C5 N1 Hg1 118.6(4) . 2_576
C16 C15 N3 122.6(7) . .
C16 C15 H15 118.7 . .
N3 C15 H15 118.7 . .
C4 C3 C2 118.0(6) . .
C4 C3 C6 118.4(7) . .
C2 C3 C6 123.6(6) . .
C1 C2 C3 117.6(7) . .
C1 C2 H2 121.2 . .
C3 C2 H2 121.2 . .
C11 C10 C9 119.1(6) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
N4 C19 C20 125.1(7) . .
N4 C19 N2 114.3(6) . .
C20 C19 N2 120.5(7) . .
O6 N6 O5 120.5(7) . .
O6 N6 O4 119.6(7) . .
O5 N6 O4 119.9(7) . .
O2 N5 O3 122.0(7) . .
O2 N5 O1 119.3(7) . .
O3 N5 O1 118.7(6) . .
C10 C11 C12 121.3(6) . .
C10 C11 N2 121.4(6) . .
C12 C11 N2 117.3(6) . .
N5 O3 Hg1 100.5(4) . .
N3 C14 N2 120.6(5) . .
N3 C14 C18 118.6(6) . .
N2 C14 C18 120.8(6) . .
C6 C7 C8 125.7(7) . .
C6 C7 H7 117.1 . .
C8 C7 H7 117.1 . .
C7 C6 C3 128.8(7) . .
C7 C6 H6 115.6 . .
C3 C6 H6 115.6 . .
N6 O4 Hg1 113.5(5) . .
C19 N4 C23 114.8(7) . .
C13 C12 C11 119.1(6) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C10 C9 C8 122.2(6) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C13 C8 C9 116.6(6) . .
C13 C8 C7 121.9(6) . .
C9 C8 C7 121.5(6) . .
C17 C18 C14 121.0(7) . .
C17 C18 H18 119.5 . .
C14 C18 H18 119.5 . .
C12 C13 C8 121.8(6) . .
C12 C13 H13 119.1 . .
C8 C13 H13 119.1 . .
C22 C21 C20 119.5(9) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
N1 C1 C2 123.5(7) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
N1 C5 C4 121.4(7) . .
N1 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C15 C16 C17 118.3(7) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
C21 C22 C23 119.0(8) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C3 C4 C5 121.0(7) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C18 C17 C16 119.0(7) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C21 C20 C19 116.9(8) . .
C21 C20 H20 121.6 . .
C19 C20 H20 121.6 . .
N4 C23 C22 124.7(9) . .
N4 C23 H23 117.7 . .
C22 C23 H23 117.7 . .
N7 C24 C25 177.1(15) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
H7A O7 H7B 103.1 . .
N8 C26 C27 177.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.135(5) 2_576
Hg1 N3 2.135(5) .
Hg1 O4 2.465(5) .
Hg1 O3 2.600(6) .
N2 C14 1.353(8) .
N2 C19 1.445(8) .
N2 C11 1.451(7) .
N3 C14 1.347(8) .
N3 C15 1.357(9) .
N1 C1 1.334(9) .
N1 C5 1.338(9) .
N1 Hg1 2.135(5) 2_576
C15 C16 1.365(10) .
C15 H15 0.9300 .
O1 N5 1.256(8) .
C3 C4 1.365(10) .
C3 C2 1.412(10) .
C3 C6 1.469(9) .
C2 C1 1.383(9) .
C2 H2 0.9300 .
O2 N5 1.234(8) .
C10 C11 1.374(9) .
C10 C9 1.386(9) .
C10 H10 0.9300 .
C19 N4 1.316(9) .
C19 C20 1.397(10) .
N6 O6 1.222(8) .
N6 O5 1.229(8) .
N6 O4 1.258(8) .
N5 O3 1.250(8) .
C11 C12 1.388(9) .
C14 C18 1.403(9) .
C7 C6 1.314(10) .
C7 C8 1.444(9) .
C7 H7 0.9300 .
C6 H6 0.9300 .
N4 C23 1.346(10) .
C12 C13 1.393(9) .
C12 H12 0.9300 .
C9 C8 1.413(9) .
C9 H9 0.9300 .
C8 C13 1.403(10) .
C18 C17 1.378(11) .
C18 H18 0.9300 .
C13 H13 0.9300 .
C21 C22 1.342(13) .
C21 C20 1.382(12) .
C21 H21 0.9300 .
C1 H1 0.9300 .
C5 C4 1.377(9) .
C5 H5 0.9300 .
C16 C17 1.393(11) .
C16 H16 0.9300 .
C22 C23 1.366(14) .
C22 H22 0.9300 .
C4 H4 0.9300 .
C17 H17 0.9300 .
C20 H20 0.9300 .
C23 H23 0.9300 .
N8 C26 1.116(11) .
C24 N7 1.095(16) .
C24 C25 1.396(17) .
C27 C26 1.444(13) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O7 H7A 0.8499 .
O7 H7B 0.8500 .
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
N1 Hg1 N3 C14 68.9(10) 2_576
O4 Hg1 N3 C14 -85.5(5) .
O3 Hg1 N3 C14 -170.6(5) .
N1 Hg1 N3 C15 -122.1(8) 2_576
O4 Hg1 N3 C15 83.4(5) .
O3 Hg1 N3 C15 -1.7(5) .
C14 N3 C15 C16 1.9(12) .
Hg1 N3 C15 C16 -167.4(7) .
C4 C3 C2 C1 0.1(10) .
C6 C3 C2 C1 177.5(6) .
C14 N2 C19 N4 120.7(7) .
C11 N2 C19 N4 -62.3(8) .
C14 N2 C19 C20 -61.0(9) .
C11 N2 C19 C20 116.1(7) .
C9 C10 C11 C12 -0.2(10) .
C9 C10 C11 N2 -177.7(6) .
C14 N2 C11 C10 -56.5(9) .
C19 N2 C11 C10 126.6(7) .
C14 N2 C11 C12 125.9(7) .
C19 N2 C11 C12 -51.0(8) .
O2 N5 O3 Hg1 -175.2(6) .
O1 N5 O3 Hg1 5.5(7) .
N1 Hg1 O3 N5 85.2(4) 2_576
N3 Hg1 O3 N5 -81.8(4) .
O4 Hg1 O3 N5 174.4(4) .
C15 N3 C14 N2 178.7(7) .
Hg1 N3 C14 N2 -12.9(9) .
C15 N3 C14 C18 0.7(10) .
Hg1 N3 C14 C18 169.1(5) .
C19 N2 C14 N3 158.1(6) .
C11 N2 C14 N3 -18.6(10) .
C19 N2 C14 C18 -24.0(10) .
C11 N2 C14 C18 159.4(7) .
C8 C7 C6 C3 -174.9(6) .
C4 C3 C6 C7 177.0(7) .
C2 C3 C6 C7 -0.5(12) .
O6 N6 O4 Hg1 15.4(9) .
O5 N6 O4 Hg1 -166.2(5) .
N1 Hg1 O4 N6 -151.0(5) 2_576
N3 Hg1 O4 N6 22.6(6) .
O3 Hg1 O4 N6 119.7(5) .
C20 C19 N4 C23 -0.9(11) .
N2 C19 N4 C23 177.3(7) .
C10 C11 C12 C13 -1.3(10) .
N2 C11 C12 C13 176.3(6) .
C11 C10 C9 C8 1.9(10) .
C10 C9 C8 C13 -2.0(10) .
C10 C9 C8 C7 -179.5(6) .
C6 C7 C8 C13 -1.7(11) .
C6 C7 C8 C9 175.6(7) .
N3 C14 C18 C17 -3.0(11) .
N2 C14 C18 C17 179.0(7) .
C11 C12 C13 C8 1.1(11) .
C9 C8 C13 C12 0.4(10) .
C7 C8 C13 C12 177.9(7) .
C5 N1 C1 C2 -0.2(11) .
Hg1 N1 C1 C2 -175.5(5) 2_576
C3 C2 C1 N1 0.3(11) .
C1 N1 C5 C4 -0.3(11) .
Hg1 N1 C5 C4 175.2(6) 2_576
N3 C15 C16 C17 -2.2(13) .
C20 C21 C22 C23 -1.6(14) .
C2 C3 C4 C5 -0.6(11) .
C6 C3 C4 C5 -178.2(7) .
N1 C5 C4 C3 0.7(12) .
C14 C18 C17 C16 2.7(13) .
C15 C16 C17 C18 -0.1(13) .
C22 C21 C20 C19 2.1(13) .
N4 C19 C20 C21 -0.8(12) .
N2 C19 C20 C21 -179.0(7) .
C19 N4 C23 C22 1.6(14) .
C21 C22 C23 N4 -0.3(15) .
