#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:33:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179901 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/97/7019790.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_7019790
loop_
_publ_author_name
'Lewis, Frank W.'
'Harwood, Laurence M.'
'Hudson, Michael J.'
'Drew, Michael G. B.'
'Sypula, Michal'
'Modolo, Giuseppe'
'Whittaker, Daniel'
'Sharrad, Clint A.'
'Videva, Vladimira'
'Hubscher-Bruder, Véronique'
'Arnaud-Neu, Françoise'
_publ_section_title
;
 Complexation of lanthanides, actinides and transition metal cations with
 a 6-(1,2,4-triazin-3-yl)-2,2':6',2''-terpyridine ligand: implications for
 actinide(iii)/lanthanide(iii) partitioning.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9209
_journal_page_last               9219
_journal_paper_doi               10.1039/c2dt30522d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '2(C27 H30 N6 O3 U), N4 O14 U'
_chemical_formula_sum            'C54 H60 N16 O20 U3'
_chemical_formula_weight         1966.70
_chemical_name_systematic
;
?
;
_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_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_date             2012-04-14
_audit_creation_method
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                113.4860(10)
_cell_angle_beta                 99.1500(10)
_cell_angle_gamma                94.8080(10)
_cell_formula_units_Z            1
_cell_length_a                   11.1976(8)
_cell_length_b                   11.5470(8)
_cell_length_c                   13.3767(10)
_cell_measurement_reflns_used    4667
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      26.355
_cell_measurement_theta_min      2.470
_cell_volume                     1545.29(19)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12300
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.70
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.6
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    7.929
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.672654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0595 before and 0.0214 after correction.
The Ratio of minimum to maximum transmission is 0.6727.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.718
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6198
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0406
_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)+(0.0375P)²+8.5800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                5362
_reflns_number_total             6198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30522d.txt
_cod_data_source_block           dw072bap-1
_cod_database_code               7019790
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
U2 U 0.42880(2) 0.48042(2) 0.25676(2) 0.02004(8) Uani 1 1 d .
O9 O 0.3399(5) 0.3666(5) 0.1278(4) 0.0255(11) Uani 1 1 d .
O10 O 0.5272(5) 0.5879(4) 0.3832(4) 0.0295(12) Uani 1 1 d .
O8 O 0.2687(6) 0.5614(6) 0.2960(6) 0.0444(15) Uani 1 1 d D
H2 H 0.282(3) 0.611(8) 0.368(2) 0.067 Uiso 1 1 d D
N6 N 0.5675(5) 0.3118(5) 0.2530(5) 0.0180(11) Uani 1 1 d .
N7 N 0.6161(5) 0.4815(5) 0.1669(5) 0.0216(12) Uani 1 1 d .
N3 N 0.3671(5) 0.3297(5) 0.3401(5) 0.0206(12) Uani 1 1 d .
N4 N 0.2664(5) 0.3453(5) 0.3840(5) 0.0221(13) Uani 1 1 d .
N8 N 0.4498(6) 0.6384(5) 0.1707(5) 0.0249(13) Uani 1 1 d .
N5 N 0.3958(5) 0.1519(5) 0.3822(5) 0.0194(12) Uani 1 1 d .
C21 C 0.1311(8) 0.0882(7) 0.4978(7) 0.0325(18) Uani 1 1 d .
H21A H 0.0717 0.0451 0.4256 0.039 Uiso 1 1 calc R
H21B H 0.1143 0.0432 0.5446 0.039 Uiso 1 1 calc R
C1 C 0.1424(10) 0.5311(13) 0.2548(12) 0.076(4) Uani 1 1 d D
H1A H 0.1247 0.4621 0.1794 0.114 Uiso 1 1 calc R
H1B H 0.1107 0.6067 0.2524 0.114 Uiso 1 1 calc R
H1C H 0.1029 0.5030 0.3035 0.114 Uiso 1 1 calc R
C26 C 0.2678(8) -0.0618(7) 0.3995(8) 0.037(2) Uani 1 1 d .
H26A H 0.2522 -0.1182 0.4363 0.056 Uiso 1 1 calc R
H26B H 0.3497 -0.0658 0.3825 0.056 Uiso 1 1 calc R
H26C H 0.2063 -0.0894 0.3302 0.056 Uiso 1 1 calc R
C27 C 0.3535(8) 0.1161(8) 0.5861(7) 0.0358(19) Uani 1 1 d .
H27A H 0.3509 0.2051 0.6350 0.054 Uiso 1 1 calc R
H27B H 0.4359 0.1085 0.5707 0.054 Uiso 1 1 calc R
H27C H 0.3334 0.0608 0.6228 0.054 Uiso 1 1 calc R
C4 C 0.4275(6) 0.2360(6) 0.3425(6) 0.0192(14) Uani 1 1 d .
C9 C 0.5510(7) 0.6597(6) 0.1327(6) 0.0219(15) Uani 1 1 d .
C6 C 0.6658(6) 0.3023(6) 0.2049(6) 0.0217(14) Uani 1 1 d .
C17 C 0.7354(6) 0.2063(7) 0.1971(6) 0.0256(16) Uani 1 1 d .
H17 H 0.8036 0.2003 0.1622 0.031 Uiso 1 1 calc R
C20 C 0.2603(6) 0.0752(6) 0.4765(6) 0.0226(15) Uani 1 1 d .
C3 C 0.2973(6) 0.1667(6) 0.4262(5) 0.0199(14) Uani 1 1 d .
C5 C 0.5383(6) 0.2250(6) 0.2931(6) 0.0199(14) Uani 1 1 d .
C7 C 0.6972(6) 0.4006(6) 0.1644(6) 0.0219(15) Uani 1 1 d .
C10 C 0.3634(8) 0.7124(7) 0.1712(6) 0.0309(17) Uani 1 1 d .
H10 H 0.2931 0.6986 0.1991 0.037 Uiso 1 1 calc R
C13 C 0.5658(8) 0.7560(7) 0.0956(6) 0.0315(18) Uani 1 1 d .
H13 H 0.6372 0.7706 0.0696 0.038 Uiso 1 1 calc R
C2 C 0.2318(6) 0.2672(6) 0.4281(6) 0.0201(14) Uani 1 1 d .
C18 C 0.7058(7) 0.1196(7) 0.2396(6) 0.0274(16) Uani 1 1 d .
H18 H 0.7534 0.0539 0.2346 0.033 Uiso 1 1 calc R
C12 C 0.4744(8) 0.8298(7) 0.0973(6) 0.0320(18) Uani 1 1 d .
H12 H 0.4834 0.8965 0.0731 0.038 Uiso 1 1 calc R
C19 C 0.6062(6) 0.1294(7) 0.2898(6) 0.0246(15) Uani 1 1 d .
H19 H 0.5848 0.0719 0.3212 0.030 Uiso 1 1 calc R
C15 C 0.8328(7) 0.5051(8) 0.0939(7) 0.0343(18) Uani 1 1 d .
H15 H 0.9074 0.5140 0.0704 0.041 Uiso 1 1 calc R
C24 C 0.0070(7) 0.2566(8) 0.3873(6) 0.0312(18) Uani 1 1 d .
H24A H 0.0164 0.3045 0.3420 0.047 Uiso 1 1 calc R
H24B H -0.0655 0.2756 0.4197 0.047 Uiso 1 1 calc R
H24C H -0.0030 0.1647 0.3402 0.047 Uiso 1 1 calc R
C16 C 0.8061(7) 0.4101(8) 0.1282(6) 0.0308(17) Uani 1 1 d .
H16 H 0.8613 0.3517 0.1272 0.037 Uiso 1 1 calc R
C22 C 0.1101(7) 0.2233(7) 0.5536(7) 0.0308(17) Uani 1 1 d .
H22A H 0.1710 0.2680 0.6248 0.037 Uiso 1 1 calc R
H22B H 0.0275 0.2234 0.5712 0.037 Uiso 1 1 calc R
C8 C 0.6431(7) 0.5748(7) 0.1313(6) 0.0246(15) Uani 1 1 d .
C23 C 0.1206(6) 0.2958(7) 0.4806(6) 0.0238(15) Uani 1 1 d .
C11 C 0.3712(8) 0.8072(8) 0.1335(7) 0.0329(18) Uani 1 1 d .
H11 H 0.3066 0.8554 0.1327 0.039 Uiso 1 1 calc R
C14 C 0.7504(7) 0.5870(8) 0.0941(6) 0.0318(18) Uani 1 1 d .
H14 H 0.7668 0.6516 0.0688 0.038 Uiso 1 1 calc R
C25 C 0.1359(7) 0.4397(7) 0.5532(6) 0.0285(16) Uani 1 1 d .
H25A H 0.2129 0.4670 0.6089 0.043 Uiso 1 1 calc R
H25B H 0.0671 0.4578 0.5911 0.043 Uiso 1 1 calc R
H25C H 0.1374 0.4865 0.5062 0.043 Uiso 1 1 calc R
U1 U 0.0000 0.0000 0.0000 0.02291(10) Uani 1 2 d S
O7 O 0.0182(5) -0.1576(5) -0.0833(4) 0.0301(12) Uani 1 1 d .
O2 O 0.3819(5) 0.0851(5) 0.0631(5) 0.0361(13) Uani 1 1 d .
O1 O 0.2013(5) 0.0785(5) -0.0319(4) 0.0302(12) Uani 1 1 d .
O3 O -0.2145(5) -0.0410(5) -0.1143(4) 0.0319(12) Uani 1 1 d .
O5 O -0.0248(9) 0.2362(8) -0.1115(8) 0.080(3) Uani 1 1 d .
O4 O -0.0118(5) 0.0366(6) -0.1643(5) 0.0369(13) Uani 1 1 d .
O6 O 0.0745(9) 0.1427(9) -0.2396(6) 0.100(4) Uani 1 1 d .
N1 N 0.2708(6) 0.0703(6) 0.0497(5) 0.0286(14) Uani 1 1 d .
N2 N 0.0136(8) 0.1418(9) -0.1712(7) 0.056(2) 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6770 9.6650 '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
O9 U2 O8 89.4(2) . .
O9 U2 H2 107.6(6) . .
O9 U2 N6 88.0(2) . .
O9 U2 N7 90.4(2) . .
O9 U2 N3 87.4(2) . .
O9 U2 N8 89.1(2) . .
O10 U2 O9 175.6(2) . .
O10 U2 O8 95.0(3) . .
O10 U2 H2 76.7(5) . .
O10 U2 N6 88.0(2) . .
O10 U2 N7 86.1(2) . .
O10 U2 N3 92.5(2) . .
O10 U2 N8 91.8(2) . .
O8 U2 H2 18.9(7) . .
O8 U2 N6 149.9(2) . .
O8 U2 N7 147.0(2) . .
O8 U2 N3 86.7(2) . .
O8 U2 N8 83.3(2) . .
N6 U2 H2 142(2) . .
N7 U2 H2 147(2) . .
N7 U2 N6 63.05(18) . .
N3 U2 H2 83(2) . .
N3 U2 N6 63.27(17) . .
N3 U2 N7 126.32(18) . .
N3 U2 N8 169.36(19) . .
N8 U2 H2 89(2) . .
N8 U2 N6 126.65(19) . .
N8 U2 N7 63.72(19) . .
U2 O8 H2 109(3) . .
C1 O8 U2 138.2(7) . .
C1 O8 H2 108(2) . .
C6 N6 U2 121.4(4) . .
C6 N6 C5 118.3(6) . .
C5 N6 U2 120.2(4) . .
C7 N7 U2 121.8(4) . .
C7 N7 C8 117.9(6) . .
C8 N7 U2 119.9(5) . .
N4 N3 U2 117.4(4) . .
C4 N3 U2 124.0(4) . .
C4 N3 N4 118.6(6) . .
C2 N4 N3 118.6(6) . .
C9 N8 U2 122.3(5) . .
C10 N8 U2 119.3(5) . .
C10 N8 C9 118.1(6) . .
C3 N5 C4 116.1(6) . .
H21A C21 H21B 107.6 . .
C20 C21 H21A 108.7 . .
C20 C21 H21B 108.7 . .
C22 C21 H21A 108.7 . .
C22 C21 H21B 108.7 . .
C22 C21 C20 114.3(6) . .
O8 C1 H1A 109.5 . .
O8 C1 H1B 109.5 . .
O8 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C20 C26 H26A 109.5 . .
C20 C26 H26B 109.5 . .
C20 C26 H26C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C20 C27 H27A 109.5 . .
C20 C27 H27B 109.5 . .
C20 C27 H27C 109.5 . .
N3 C4 C5 115.6(6) . .
N5 C4 N3 125.9(6) . .
N5 C4 C5 118.5(6) . .
N8 C9 C13 121.2(7) . .
N8 C9 C8 116.6(6) . .
C13 C9 C8 122.2(7) . .
N6 C6 C17 121.0(6) . .
N6 C6 C7 117.0(6) . .
C17 C6 C7 122.0(6) . .
C6 C17 H17 119.9 . .
C18 C17 C6 120.2(7) . .
C18 C17 H17 119.9 . .
C21 C20 C27 110.8(7) . .
C26 C20 C21 111.3(6) . .
C26 C20 C27 109.2(6) . .
C26 C20 C3 110.4(6) . .
C3 C20 C21 109.1(6) . .
C3 C20 C27 105.9(6) . .
N5 C3 C20 117.8(6) . .
N5 C3 C2 120.0(6) . .
C2 C3 C20 122.2(6) . .
N6 C5 C4 116.9(6) . .
N6 C5 C19 123.0(6) . .
C19 C5 C4 120.1(6) . .
N7 C7 C6 116.4(6) . .
N7 C7 C16 122.3(7) . .
C16 C7 C6 121.3(6) . .
N8 C10 H10 118.3 . .
N8 C10 C11 123.5(8) . .
C11 C10 H10 118.3 . .
C9 C13 H13 120.6 . .
C12 C13 C9 118.8(7) . .
C12 C13 H13 120.6 . .
N4 C2 C3 120.8(6) . .
N4 C2 C23 115.0(6) . .
C3 C2 C23 124.2(6) . .
C17 C18 H18 120.4 . .
C17 C18 C19 119.2(7) . .
C19 C18 H18 120.4 . .
C13 C12 H12 119.9 . .
C11 C12 C13 120.2(7) . .
C11 C12 H12 119.9 . .
C5 C19 H19 120.9 . .
C18 C19 C5 118.3(7) . .
C18 C19 H19 120.9 . .
C16 C15 H15 120.3 . .
C16 C15 C14 119.4(7) . .
C14 C15 H15 120.3 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
C7 C16 H16 120.4 . .
C15 C16 C7 119.2(7) . .
C15 C16 H16 120.4 . .
C21 C22 H22A 109.2 . .
C21 C22 H22B 109.2 . .
C21 C22 C23 112.0(6) . .
H22A C22 H22B 107.9 . .
C23 C22 H22A 109.2 . .
C23 C22 H22B 109.2 . .
N7 C8 C9 116.5(6) . .
N7 C8 C14 121.5(7) . .
C14 C8 C9 122.0(7) . .
C2 C23 C24 108.4(6) . .
C2 C23 C22 109.7(6) . .
C2 C23 C25 109.2(6) . .
C24 C23 C22 111.4(6) . .
C24 C23 C25 109.1(6) . .
C22 C23 C25 109.0(6) . .
C10 C11 H11 120.9 . .
C12 C11 C10 118.1(7) . .
C12 C11 H11 120.9 . .
C15 C14 C8 119.7(7) . .
C15 C14 H14 120.1 . .
C8 C14 H14 120.1 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O7 U1 O7 180.0 2 .
O7 U1 O1 88.4(2) . .
O7 U1 O1 88.4(2) 2 2
O7 U1 O1 91.6(2) . 2
O7 U1 O1 91.6(2) 2 .
O7 U1 O3 89.7(2) . .
O7 U1 O3 90.3(2) 2 .
O7 U1 O3 89.7(2) 2 2
O7 U1 O3 90.3(2) . 2
O7 U1 O4 93.7(2) 2 .
O7 U1 O4 93.7(2) . 2
O7 U1 O4 86.3(2) 2 2
O7 U1 O4 86.3(2) . .
O1 U1 O1 180.0 2 .
O1 U1 O3 50.42(16) 2 .
O1 U1 O3 129.58(16) . .
O1 U1 O3 129.58(16) 2 2
O1 U1 O3 50.42(16) . 2
O3 U1 O3 180.0 . 2
O4 U1 O1 115.59(18) 2 .
O4 U1 O1 115.59(18) . 2
O4 U1 O1 64.41(18) 2 2
O4 U1 O1 64.41(18) . .
O4 U1 O3 114.81(18) 2 .
O4 U1 O3 65.19(18) . .
O4 U1 O3 114.81(18) . 2
O4 U1 O3 65.19(18) 2 2
O4 U1 O4 180.0 2 .
N1 O1 U1 97.4(4) . .
N1 O3 U1 97.0(4) 2 .
N2 O4 U1 128.0(5) . .
O2 N1 O1 122.8(7) . .
O2 N1 O3 122.3(6) . 2
O1 N1 O3 114.8(6) . 2
O5 N2 O4 119.1(9) . .
O5 N2 O6 123.4(10) . .
O6 N2 O4 117.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U2 O9 1.767(5) .
U2 O10 1.766(5) .
U2 O8 2.134(6) .
U2 H2 2.56(4) .
U2 N6 2.580(5) .
U2 N7 2.579(6) .
U2 N3 2.517(6) .
U2 N8 2.529(6) .
O8 H2 0.879(10) .
O8 C1 1.393(13) .
N6 C6 1.352(8) .
N6 C5 1.352(8) .
N7 C7 1.351(9) .
N7 C8 1.371(9) .
N3 N4 1.345(8) .
N3 C4 1.332(8) .
N4 C2 1.323(9) .
N8 C9 1.356(9) .
N8 C10 1.343(10) .
N5 C4 1.329(8) .
N5 C3 1.323(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C20 1.526(10) .
C21 C22 1.495(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 C20 1.523(10) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 C20 1.530(10) .
C4 C5 1.487(9) .
C9 C13 1.394(10) .
C9 C8 1.478(10) .
C6 C17 1.388(10) .
C6 C7 1.479(10) .
C17 H17 0.9500 .
C17 C18 1.376(10) .
C20 C3 1.524(9) .
C3 C2 1.418(9) .
C5 C19 1.383(9) .
C7 C16 1.394(10) .
C10 H10 0.9500 .
C10 C11 1.378(10) .
C13 H13 0.9500 .
C13 C12 1.383(11) .
C2 C23 1.521(9) .
C18 H18 0.9500 .
C18 C19 1.380(10) .
C12 H12 0.9500 .
C12 C11 1.367(11) .
C19 H19 0.9500 .
C15 H15 0.9500 .
C15 C16 1.375(11) .
C15 C14 1.375(11) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C24 C23 1.526(10) .
C16 H16 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.530(10) .
C8 C14 1.390(10) .
C23 C25 1.533(10) .
C11 H11 0.9500 .
C14 H14 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
U1 O7 1.764(5) .
U1 O7 1.764(5) 2
U1 O1 2.521(5) 2
U1 O1 2.521(5) .
U1 O3 2.529(5) .
U1 O3 2.529(5) 2
U1 O4 2.384(5) 2
U1 O4 2.384(5) .
O2 N1 1.216(8) .
O1 N1 1.276(8) .
O3 N1 1.276(8) 2
O5 N2 1.226(12) .
O4 N2 1.268(9) .
O6 N2 1.228(11) .
N1 O3 1.276(8) 2
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
U2 N6 C6 C17 -175.9(5) . .
U2 N6 C6 C7 5.8(8) . .
U2 N6 C5 C4 -2.5(8) . .
U2 N6 C5 C19 177.6(5) . .
U2 N7 C7 C6 6.4(8) . .
U2 N7 C7 C16 -172.2(5) . .
U2 N7 C8 C9 -8.4(8) . .
U2 N7 C8 C14 172.7(5) . .
U2 N3 N4 C2 179.9(5) . .
U2 N3 C4 N5 -177.6(5) . .
U2 N3 C4 C5 0.8(8) . .
U2 N8 C9 C13 -173.7(5) . .
U2 N8 C9 C8 7.2(8) . .
U2 N8 C10 C11 175.3(6) . .
O9 U2 O8 C1 11.2(9) . .
O9 U2 N6 C6 89.6(5) . .
O9 U2 N6 C5 -86.1(5) . .
O9 U2 N7 C7 -90.1(5) . .
O9 U2 N7 C8 97.2(5) . .
O9 U2 N3 N4 -92.0(5) . .
O9 U2 N3 C4 87.6(6) . .
O9 U2 N8 C9 -98.9(5) . .
O9 U2 N8 C10 87.2(6) . .
O10 U2 O8 C1 -168.4(9) . .
O10 U2 N6 C6 -88.6(5) . .
O10 U2 N6 C5 95.8(5) . .
O10 U2 N7 C7 87.2(5) . .
O10 U2 N7 C8 -85.5(5) . .
O10 U2 N3 N4 92.4(5) . .
O10 U2 N3 C4 -88.0(6) . .
O10 U2 N8 C9 76.8(5) . .
O10 U2 N8 C10 -97.1(6) . .
O8 U2 N6 C6 174.9(5) . .
O8 U2 N6 C5 -0.7(7) . .
O8 U2 N7 C7 -179.7(5) . .
O8 U2 N7 C8 7.7(7) . .
O8 U2 N3 N4 -2.4(5) . .
O8 U2 N3 C4 177.2(6) . .
O8 U2 N8 C9 171.5(5) . .
O8 U2 N8 C10 -2.3(6) . .
N6 U2 O8 C1 -73.8(10) . .
N6 U2 N7 C7 -2.6(5) . .
N6 U2 N7 C8 -175.3(5) . .
N6 U2 N3 N4 179.0(5) . .
N6 U2 N3 C4 -1.4(5) . .
N6 U2 N8 C9 -12.1(6) . .
N6 U2 N8 C10 174.0(5) . .
N6 C6 C17 C18 -0.7(11) . .
N6 C6 C7 N7 -7.8(9) . .
N6 C6 C7 C16 170.8(7) . .
N6 C5 C19 C18 -2.3(11) . .
N7 U2 O8 C1 101.1(9) . .
N7 U2 N6 C6 -1.9(5) . .
N7 U2 N6 C5 -177.6(5) . .
N7 U2 N3 N4 179.4(4) . .
N7 U2 N3 C4 -1.0(6) . .
N7 U2 N8 C9 -8.0(5) . .
N7 U2 N8 C10 178.1(6) . .
N7 C7 C16 C15 0.1(12) . .
N7 C8 C14 C15 -0.9(11) . .
N3 U2 O8 C1 -76.2(9) . .
N3 U2 N6 C6 177.7(6) . .
N3 U2 N6 C5 2.0(5) . .
N3 U2 N7 C7 -3.0(6) . .
N3 U2 N7 C8 -175.7(5) . .
N3 U2 N8 C9 -169.8(8) . .
N3 U2 N8 C10 16.3(13) . .
N3 N4 C2 C3 -1.9(10) . .
N3 N4 C2 C23 177.3(6) . .
N3 C4 C5 N6 1.2(9) . .
N3 C4 C5 C19 -178.9(6) . .
N4 N3 C4 N5 2.0(11) . .
N4 N3 C4 C5 -179.6(6) . .
N4 C2 C23 C24 72.7(8) . .
N4 C2 C23 C22 -165.5(6) . .
N4 C2 C23 C25 -46.0(8) . .
N8 U2 O8 C1 100.4(9) . .
N8 U2 N6 C6 2.2(6) . .
N8 U2 N6 C5 -173.5(5) . .
N8 U2 N7 C7 -178.9(6) . .
N8 U2 N7 C8 8.4(5) . .
N8 U2 N3 N4 -21.0(13) . .
N8 U2 N3 C4 158.6(9) . .
N8 C9 C13 C12 -0.4(11) . .
N8 C9 C8 N7 1.0(9) . .
N8 C9 C8 C14 179.9(7) . .
N8 C10 C11 C12 -2.4(12) . .
N5 C4 C5 N6 179.7(6) . .
N5 C4 C5 C19 -0.4(10) . .
N5 C3 C2 N4 1.5(10) . .
N5 C3 C2 C23 -177.5(6) . .
C21 C20 C3 N5 -167.1(6) . .
C21 C20 C3 C2 14.5(9) . .
C21 C22 C23 C2 -44.1(9) . .
C21 C22 C23 C24 76.0(8) . .
C21 C22 C23 C25 -163.6(7) . .
C26 C20 C3 N5 -44.5(9) . .
C26 C20 C3 C2 137.1(7) . .
C27 C20 C3 N5 73.5(8) . .
C27 C20 C3 C2 -104.8(8) . .
C4 N3 N4 C2 0.2(9) . .
C4 N5 C3 C20 -177.9(6) . .
C4 N5 C3 C2 0.6(9) . .
C4 C5 C19 C18 177.7(7) . .
C9 N8 C10 C11 1.2(11) . .
C9 C13 C12 C11 -0.8(11) . .
C9 C8 C14 C15 -179.6(7) . .
C6 N6 C5 C4 -178.3(6) . .
C6 N6 C5 C19 1.8(10) . .
C6 C17 C18 C19 0.2(11) . .
C6 C7 C16 C15 -178.4(7) . .
C17 C6 C7 N7 173.9(6) . .
C17 C6 C7 C16 -7.5(11) . .
C17 C18 C19 C5 1.3(11) . .
C20 C21 C22 C23 64.6(9) . .
C20 C3 C2 N4 179.8(6) . .
C20 C3 C2 C23 0.8(10) . .
C3 N5 C4 N3 -2.3(10) . .
C3 N5 C4 C5 179.3(6) . .
C3 C2 C23 C24 -108.2(8) . .
C3 C2 C23 C22 13.6(10) . .
C3 C2 C23 C25 133.0(7) . .
C5 N6 C6 C17 -0.2(10) . .
C5 N6 C6 C7 -178.5(6) . .
C7 N7 C8 C9 178.6(6) . .
C7 N7 C8 C14 -0.2(10) . .
C7 C6 C17 C18 177.5(7) . .
C10 N8 C9 C13 0.3(10) . .
C10 N8 C9 C8 -178.9(6) . .
C13 C9 C8 N7 -178.1(6) . .
C13 C9 C8 C14 0.7(11) . .
C13 C12 C11 C10 2.1(12) . .
C16 C15 C14 C8 1.6(12) . .
C22 C21 C20 C26 -168.5(7) . .
C22 C21 C20 C27 69.7(8) . .
C22 C21 C20 C3 -46.5(9) . .
C8 N7 C7 C6 179.2(6) . .
C8 N7 C7 C16 0.6(10) . .
C8 C9 C13 C12 178.7(7) . .
C14 C15 C16 C7 -1.2(12) . .
U1 O1 N1 O2 171.5(6) . .
U1 O1 N1 O3 -6.2(6) . 2
U1 O4 N2 O5 -45.9(12) . .
U1 O4 N2 O6 135.2(7) . .
O7 U1 O1 N1 -87.9(4) . .
O7 U1 O1 N1 92.1(4) 2 .
O7 U1 O3 N1 96.0(4) . 2
O7 U1 O3 N1 -84.0(4) 2 2
O7 U1 O4 N2 -154.6(8) . .
O7 U1 O4 N2 25.4(8) 2 .
O1 U1 O1 N1 152(4) 2 .
O1 U1 O3 N1 -176.3(4) . 2
O1 U1 O3 N1 3.7(4) 2 2
O1 U1 O4 N2 115.4(7) 2 .
O1 U1 O4 N2 -64.6(7) . .
O3 U1 O1 N1 -176.3(4) . .
O3 U1 O1 N1 3.7(4) 2 .
O3 U1 O3 N1 170(3) 2 2
O3 U1 O4 N2 -66.0(8) 2 .
O3 U1 O4 N2 114.0(8) . .
O4 U1 O1 N1 5.4(4) 2 .
O4 U1 O1 N1 -174.6(4) . .
O4 U1 O3 N1 2.1(5) 2 2
O4 U1 O3 N1 -177.9(5) . 2
O4 U1 O4 N2 -14(7) 2 .
