#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:40:17 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153131 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/15/7221530.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_7221530
loop_
_publ_author_name
'Thangavelu, Sonia G.'
'Pope, Simon J. A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Synthetic, structural, and luminescence study of uranyl coordination
 polymers containing chelating terpyridine and trispyridyltriazine ligands
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6236
_journal_paper_doi               10.1039/C5CE00984G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C52 H30 Br2 N12 O14 U2'
_chemical_formula_sum            'C52 H30 Br2 N12 O14 U2'
_chemical_formula_weight         1682.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-14 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                106.6120(10)
_cell_angle_beta                 102.2080(10)
_cell_angle_gamma                100.7500(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0743(9)
_cell_length_b                   11.9715(14)
_cell_length_c                   15.0411(17)
_cell_measurement_reflns_used    7209
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.228
_cell_measurement_theta_min      1.472
_cell_volume                     1313.5(3)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'WINGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.228
_diffrn_reflns_theta_min         1.472
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX CCD'
_exptl_absorpt_coefficient_mu    7.758
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.075
_refine_diff_density_max         3.006
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0460
_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)+(0.0679P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5025
_reflns_number_total             7209
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00984g2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7221528--7221534.cif.'
_cod_database_code               7221530
_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   0.408
_shelx_estimated_absorpt_t_max   0.594
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
U1 U 0.14879(4) 0.21851(2) 0.20410(2) 0.03555(10) Uani 1 1 d . .
Br1 Br 0.2856(2) 0.52534(11) -0.13616(8) 0.0899(4) Uani 1 1 d . .
O2 O 0.0280(7) 0.2908(4) 0.2750(4) 0.0449(12) Uani 1 1 d . .
N2 N 0.2106(7) 0.1246(4) 0.3386(4) 0.0294(11) Uani 1 1 d . .
O1 O 0.2748(7) 0.1399(5) 0.1402(4) 0.0486(13) Uani 1 1 d . .
N1 N -0.0500(8) 0.0066(5) 0.1767(4) 0.0337(12) Uani 1 1 d . .
O5 O 0.2480(8) 0.3932(5) 0.1724(4) 0.0498(13) Uani 1 1 d . .
O4 O -0.0645(7) 0.1849(5) 0.0692(4) 0.0496(14) Uani 1 1 d . .
O6 O 0.2051(11) 0.5462(6) 0.2838(4) 0.077(2) Uani 1 1 d . .
N5 N 0.3705(8) 0.1432(5) 0.4956(4) 0.0360(13) Uani 1 1 d . .
N6 N 0.4339(8) 0.3230(5) 0.3432(4) 0.0402(14) Uani 1 1 d . .
C14 C 0.3403(9) 0.1824(6) 0.4207(5) 0.0340(14) Uani 1 1 d . .
C6 C 0.1089(9) 0.0192(6) 0.3343(4) 0.0315(14) Uani 1 1 d . .
C9 C 0.2957(10) -0.0103(6) 0.5653(5) 0.0358(15) Uani 1 1 d . .
C15 C 0.4629(9) 0.2932(6) 0.4251(5) 0.0343(14) Uani 1 1 d . .
C13 C 0.4567(11) 0.0071(8) 0.7237(5) 0.052(2) Uani 1 1 d . .
H13 H 0.5450 0.0491 0.7811 0.062 Uiso 1 1 calc R U
C16 C 0.6028(10) 0.3587(6) 0.5063(5) 0.0402(16) Uani 1 1 d . .
H16 H 0.6151 0.3380 0.5620 0.048 Uiso 1 1 calc R U
N3 N 0.1320(8) -0.0279(5) 0.4053(4) 0.0369(13) Uani 1 1 d . .
C3 C -0.2776(11) -0.2135(7) 0.1476(6) 0.0497(19) Uani 1 1 d . .
H3 H -0.3556 -0.2864 0.1382 0.060 Uiso 1 1 calc R U
C10 C 0.1907(9) -0.1156(6) 0.5533(4) 0.0306(13) Uani 1 1 d . .
H10 H 0.1011 -0.1566 0.4962 0.037 Uiso 1 1 calc R U
O3 O -0.3273(8) 0.1935(6) 0.0863(5) 0.072(2) Uani 1 1 d . .
C5 C -0.0345(9) -0.0473(6) 0.2457(5) 0.0356(15) Uani 1 1 d . .
C25 C 0.2205(11) 0.4992(7) 0.2034(5) 0.050(2) Uani 1 1 d . .
C18 C 0.6996(12) 0.4821(8) 0.4197(6) 0.056(2) Uani 1 1 d . .
H18 H 0.7803 0.5454 0.4155 0.067 Uiso 1 1 calc R U
C21 C -0.2082(9) 0.2978(7) -0.0088(5) 0.0418(17) Uani 1 1 d . .
C24 C 0.2170(10) 0.5679(6) 0.1324(5) 0.0434(18) Uani 1 1 d . .
C27 C 0.1684(12) 0.7426(7) 0.0938(6) 0.052(2) Uani 1 1 d . .
H27 H 0.1355 0.8146 0.1097 0.062 Uiso 1 1 calc R U
C20 C -0.2046(11) 0.2199(7) 0.0554(6) 0.0483(19) Uani 1 1 d . .
C8 C 0.2617(9) 0.0372(6) 0.4830(5) 0.0345(14) Uani 1 1 d . .
C2 C -0.2951(11) -0.1630(7) 0.0773(5) 0.0452(18) Uani 1 1 d . .
H2 H -0.3831 -0.2010 0.0192 0.054 Uiso 1 1 calc R U
C22 C 0.2488(10) 0.5922(7) -0.0151(5) 0.0421(17) Uani 1 1 d . .
N4 N 0.4318(11) 0.0527(7) 0.6487(5) 0.063(2) Uani 1 1 d . .
C11 C 0.2149(12) -0.1619(7) 0.6237(5) 0.0489(19) Uani 1 1 d . .
H11 H 0.1420 -0.2364 0.6150 0.059 Uiso 1 1 calc R U
C23 C 0.2513(11) 0.5244(7) 0.0465(5) 0.0464(18) Uani 1 1 d . .
H23 H 0.2763 0.4497 0.0287 0.056 Uiso 1 1 calc R U
C17 C 0.7224(11) 0.4539(7) 0.5038(6) 0.0491(19) Uani 1 1 d . .
H17 H 0.8172 0.4989 0.5575 0.059 Uiso 1 1 calc R U
C26 C 0.1766(12) 0.6761(7) 0.1586(6) 0.056(2) Uani 1 1 d . .
H26 H 0.1546 0.7060 0.2180 0.068 Uiso 1 1 calc R U
C1 C -0.1784(10) -0.0530(6) 0.0942(5) 0.0436(18) Uani 1 1 d . .
H1 H -0.1900 -0.0188 0.0457 0.052 Uiso 1 1 calc R U
C12 C 0.3472(11) -0.1018(8) 0.7106(6) 0.052(2) Uani 1 1 d . .
H12 H 0.3607 -0.1357 0.7593 0.063 Uiso 1 1 calc R U
C4 C -0.1455(10) -0.1578(6) 0.2328(5) 0.0428(17) Uani 1 1 d . .
H4 H -0.1310 -0.1932 0.2805 0.051 Uiso 1 1 calc R U
C19 C 0.5555(11) 0.4148(7) 0.3425(6) 0.052(2) Uani 1 1 d . .
H19 H 0.5421 0.4345 0.2864 0.062 Uiso 1 1 calc R U
OW1 O 0.9722(10) 0.6811(6) 0.3751(5) 0.0723(19) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
O2 U1 O1 175.1(2) . .
O2 U1 O4 90.5(2) . .
O1 U1 O4 93.2(2) . .
O2 U1 O5 90.4(2) . .
O1 U1 O5 93.3(2) . .
O4 U1 O5 81.06(19) . .
O2 U1 N6 90.8(2) . .
O1 U1 N6 86.9(2) . .
O4 U1 N6 159.65(18) . .
O5 U1 N6 78.62(18) . .
O2 U1 N2 82.90(19) . .
O1 U1 N2 92.2(2) . .
O4 U1 N2 137.84(18) . .
O5 U1 N2 140.24(18) . .
N6 U1 N2 62.41(17) . .
O2 U1 N1 91.5(2) . .
O1 U1 N1 86.2(2) . .
O4 U1 N1 76.89(17) . .
O5 U1 N1 157.88(18) . .
N6 U1 N1 123.37(16) . .
N2 U1 N1 61.81(16) . .
C14 N2 C6 115.3(5) . .
C14 N2 U1 121.7(4) . .
C6 N2 U1 122.9(4) . .
C1 N1 C5 116.7(6) . .
C1 N1 U1 120.7(4) . .
C5 N1 U1 122.5(4) . .
C25 O5 U1 130.3(5) . .
C20 O4 U1 131.8(5) . .
C8 N5 C14 114.9(6) . .
C19 N6 C15 116.1(6) . .
C19 N6 U1 122.1(5) . .
C15 N6 U1 121.6(4) . .
N2 C14 N5 124.5(6) . .
N2 C14 C15 116.9(6) . .
N5 C14 C15 118.5(6) . .
N3 C6 N2 124.1(6) . .
N3 C6 C5 118.7(6) . .
N2 C6 C5 117.2(5) . .
C10 C9 N4 122.1(6) . .
C10 C9 C8 116.5(6) . .
N4 C9 C8 121.3(6) . .
N6 C15 C16 122.8(6) . .
N6 C15 C14 115.7(6) . .
C16 C15 C14 121.4(6) . .
C12 C13 N4 117.8(7) . .
C12 C13 H13 121.1 . .
N4 C13 H13 121.1 . .
C17 C16 C15 119.4(7) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C8 N3 C6 115.4(6) . .
C2 C3 C4 120.5(7) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C11 C10 C9 119.0(7) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
N1 C5 C4 122.5(6) . .
N1 C5 C6 115.3(6) . .
C4 C5 C6 122.2(6) . .
O6 C25 O5 125.2(7) . .
O6 C25 C24 120.2(7) . .
O5 C25 C24 114.5(7) . .
C19 C18 C17 118.9(8) . .
C19 C18 H18 120.5 . .
C17 C18 H18 120.5 . .
C27 C21 C22 118.4(6) 2_565 2_565
C27 C21 C20 118.3(7) 2_565 .
C22 C21 C20 123.3(7) 2_565 .
C23 C24 C26 120.9(7) . .
C23 C24 C25 122.2(7) . .
C26 C24 C25 116.9(7) . .
C21 C27 C26 120.8(8) 2_565 .
C21 C27 H27 119.6 2_565 .
C26 C27 H27 119.6 . .
O3 C20 O4 125.7(7) . .
O3 C20 C21 121.2(7) . .
O4 C20 C21 113.1(7) . .
N3 C8 N5 125.8(6) . .
N3 C8 C9 118.3(6) . .
N5 C8 C9 115.9(6) . .
C3 C2 C1 118.4(7) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C21 C22 C23 121.2(7) 2_565 .
C21 C22 Br1 120.3(5) 2_565 .
C23 C22 Br1 118.3(6) . .
C9 N4 C13 119.6(8) . .
C10 C11 C12 121.8(8) . .
C10 C11 H11 119.1 . .
C12 C11 H11 119.1 . .
C24 C23 C22 119.6(7) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C16 C17 C18 118.6(7) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
C24 C26 C27 119.0(8) . .
C24 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
N1 C1 C2 123.5(6) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C13 C12 C11 119.6(7) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C3 C4 C5 118.3(7) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
N6 C19 C18 124.0(7) . .
N6 C19 H19 118.0 . .
C18 C19 H19 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.750(5) .
U1 O1 1.760(6) .
U1 O4 2.246(5) .
U1 O5 2.313(5) .
U1 N6 2.575(6) .
U1 N2 2.585(5) .
U1 N1 2.605(5) .
Br1 C22 1.878(7) .
N2 C14 1.340(8) .
N2 C6 1.348(8) .
N1 C1 1.340(9) .
N1 C5 1.366(8) .
O5 C25 1.300(10) .
O4 C20 1.275(10) .
O6 C25 1.221(10) .
N5 C8 1.339(9) .
N5 C14 1.333(8) .
N6 C19 1.334(9) .
N6 C15 1.364(8) .
C14 C15 1.475(9) .
C6 N3 1.337(8) .
C6 C5 1.466(9) .
C9 C10 1.321(9) .
C9 N4 1.385(10) .
C9 C8 1.500(8) .
C15 C16 1.387(10) .
C13 C12 1.368(12) .
C13 N4 1.380(10) .
C13 H13 0.9300 .
C16 C17 1.364(11) .
C16 H16 0.9300 .
N3 C8 1.314(9) .
C3 C2 1.355(10) .
C3 C4 1.375(10) .
C3 H3 0.9300 .
C10 C11 1.325(8) .
C10 H10 0.9300 .
O3 C20 1.207(10) .
C5 C4 1.388(10) .
C25 C24 1.523(9) .
C18 C19 1.377(11) .
C18 C17 1.385(11) .
C18 H18 0.9300 .
C21 C27 1.359(11) 2_565
C21 C22 1.382(10) 2_565
C21 C20 1.523(9) .
C24 C23 1.356(11) .
C24 C26 1.364(11) .
C27 C21 1.359(11) 2_565
C27 C26 1.423(10) .
C27 H27 0.9300 .
C2 C1 1.390(11) .
C2 H2 0.9300 .
C22 C21 1.382(10) 2_565
C22 C23 1.395(9) .
C11 C12 1.398(12) .
C11 H11 0.9300 .
C23 H23 0.9300 .
C17 H17 0.9300 .
C26 H26 0.9300 .
C1 H1 0.9300 .
C12 H12 0.9300 .
C4 H4 0.9300 .
C19 H19 0.9300 .
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
C6 N2 C14 N5 -1.1(10) .
U1 N2 C14 N5 174.7(5) .
C6 N2 C14 C15 175.4(6) .
U1 N2 C14 C15 -8.9(8) .
C8 N5 C14 N2 1.4(10) .
C8 N5 C14 C15 -175.0(6) .
C14 N2 C6 N3 -0.3(9) .
U1 N2 C6 N3 -176.0(5) .
C14 N2 C6 C5 -179.8(6) .
U1 N2 C6 C5 4.5(8) .
C19 N6 C15 C16 4.6(11) .
U1 N6 C15 C16 -170.8(5) .
C19 N6 C15 C14 -172.5(7) .
U1 N6 C15 C14 12.1(8) .
N2 C14 C15 N6 -2.0(9) .
N5 C14 C15 N6 174.6(6) .
N2 C14 C15 C16 -179.2(6) .
N5 C14 C15 C16 -2.5(10) .
N6 C15 C16 C17 -3.2(11) .
C14 C15 C16 C17 173.7(7) .
N2 C6 N3 C8 1.2(10) .
C5 C6 N3 C8 -179.3(6) .
N4 C9 C10 C11 0.8(11) .
C8 C9 C10 C11 179.9(6) .
C1 N1 C5 C4 -0.4(10) .
U1 N1 C5 C4 177.0(5) .
C1 N1 C5 C6 179.1(6) .
U1 N1 C5 C6 -3.5(8) .
N3 C6 C5 N1 179.9(6) .
N2 C6 C5 N1 -0.6(9) .
N3 C6 C5 C4 -0.6(11) .
N2 C6 C5 C4 178.9(7) .
U1 O5 C25 O6 34.7(12) .
U1 O5 C25 C24 -148.3(5) .
O6 C25 C24 C23 173.2(8) .
O5 C25 C24 C23 -4.0(11) .
O6 C25 C24 C26 -7.2(12) .
O5 C25 C24 C26 175.6(7) .
U1 O4 C20 O3 -63.9(11) .
U1 O4 C20 C21 118.1(6) .
C27 C21 C20 O3 -128.9(9) 2_565
C22 C21 C20 O3 51.5(11) 2_565
C27 C21 C20 O4 49.2(10) 2_565
C22 C21 C20 O4 -130.4(8) 2_565
C6 N3 C8 N5 -0.9(11) .
C6 N3 C8 C9 -179.8(6) .
C14 N5 C8 N3 -0.4(10) .
C14 N5 C8 C9 178.6(6) .
C10 C9 C8 N3 -0.1(10) .
N4 C9 C8 N3 179.0(7) .
C10 C9 C8 N5 -179.1(6) .
N4 C9 C8 N5 0.0(10) .
C4 C3 C2 C1 -1.1(13) .
C10 C9 N4 C13 -2.2(12) .
C8 C9 N4 C13 178.7(7) .
C12 C13 N4 C9 2.0(12) .
C9 C10 C11 C12 0.7(12) .
C26 C24 C23 C22 1.4(12) .
C25 C24 C23 C22 -179.0(7) .
C21 C22 C23 C24 -1.4(12) 2_565
Br1 C22 C23 C24 -176.9(6) .
C15 C16 C17 C18 0.1(12) .
C19 C18 C17 C16 1.3(13) .
C23 C24 C26 C27 0.8(13) .
C25 C24 C26 C27 -178.8(8) .
C21 C27 C26 C24 -3.0(13) 2_565
C5 N1 C1 C2 1.2(11) .
U1 N1 C1 C2 -176.2(6) .
C3 C2 C1 N1 -0.5(12) .
N4 C13 C12 C11 -0.6(12) .
C10 C11 C12 C13 -0.8(12) .
C2 C3 C4 C5 1.8(13) .
N1 C5 C4 C3 -1.1(12) .
C6 C5 C4 C3 179.5(7) .
C15 N6 C19 C18 -3.1(12) .
U1 N6 C19 C18 172.3(7) .
C17 C18 C19 N6 0.2(14) .
