#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512877.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_1512877
loop_
_publ_author_name
'Harri Sopo'
'Kamal Goljahanpoor'
'Reijo Sillanpää'
_publ_section_title
;
 Aminoalkylbis(phenolate) [O,N,O] donor ligands for uranyl(VI) ion
 coordination: Syntheses, structures, and extraction studies
;
_journal_issue                   13
_journal_name_full               Polyhedron
_journal_page_first              3397
_journal_page_last               3408
_journal_paper_doi               10.1016/j.poly.2007.03.032
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C60 H92 N2 O6 U, 2(C2 H3 N)'
_chemical_formula_sum            'C64 H98 N4 O6 U'
_chemical_formula_weight         1257.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.5650(10)
_cell_angle_beta                 105.6330(10)
_cell_angle_gamma                95.305(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4071(2)
_cell_length_b                   11.7023(2)
_cell_length_c                   15.3342(4)
_cell_measurement_reflns_used    6278
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     1580.01(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23193
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.68
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
I/sigma threshold for reflections     =   5.000
Delta(U)/lambda**2                    =   0.000
Highest even order spherical harmonic =       6
Highest odd  order spherical harmonic =       3
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0436
_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)+(0.0095P)²+3.7730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                7579
_reflns_number_total             7729
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            2007-3397_RS.txt
_cod_data_source_block           so117c=3
_cod_database_code               1512877
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_rmerge_before     0.0465
_exptl_absorpt_rmerge_after      0.0453
#END Tags that were not found in dictionaries
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
U U 1.0000 0.0000 0.0000 0.02022(6) Uani 1 2 d S
O1 O 1.1180(3) -0.1024(2) -0.03253(18) 0.0279(6) Uani 1 1 d .
O2 O 0.8841(3) -0.0064(2) -0.15086(17) 0.0273(6) Uani 1 1 d .
O3 O 0.8197(3) -0.1514(2) -0.01577(18) 0.0275(6) Uani 1 1 d .
N1 N 0.2444(6) -0.2049(6) -0.4635(4) 0.0843(18) Uani 1 1 d .
N8 N 0.5886(4) -0.1438(3) -0.1743(2) 0.0234(7) Uani 1 1 d .
H8 H 0.673(5) -0.146(4) -0.150(3) 0.028 Uiso 1 1 d .
C1 C 0.8470(4) -0.0499(3) -0.2420(2) 0.0240(8) Uani 1 1 d .
C2 C 0.9523(4) -0.0663(3) -0.2907(3) 0.0273(8) Uani 1 1 d .
C3 C 0.9034(5) -0.1125(4) -0.3862(3) 0.0332(9) Uani 1 1 d .
H3 H 0.9761 -0.1231 -0.4185 0.040 Uiso 1 1 calc R
C4 C 0.7532(5) -0.1437(4) -0.4364(3) 0.0337(9) Uani 1 1 d .
C5 C 0.6495(4) -0.1254(3) -0.3868(3) 0.0301(9) Uani 1 1 d .
H5 H 0.5460 -0.1448 -0.4190 0.036 Uiso 1 1 calc R
C6 C 0.6935(4) -0.0799(3) -0.2920(3) 0.0261(8) Uani 1 1 d .
C7 C 0.5824(4) -0.0603(3) -0.2394(3) 0.0248(8) Uani 1 1 d .
H7A H 0.4809 -0.0727 -0.2834 0.030 Uiso 1 1 calc R
H7B H 0.6037 0.0218 -0.2033 0.030 Uiso 1 1 calc R
C9 C 0.5370(4) -0.0946(3) -0.0915(2) 0.0246(8) Uani 1 1 d .
H9A H 0.5922 -0.0147 -0.0614 0.030 Uiso 1 1 calc R
H9B H 0.4293 -0.0886 -0.1125 0.030 Uiso 1 1 calc R
C10 C 0.5630(4) -0.1727(3) -0.0227(2) 0.0229(7) Uani 1 1 d .
C11 C 0.4446(4) -0.2265(3) 0.0018(3) 0.0249(8) Uani 1 1 d .
H11 H 0.3461 -0.2120 -0.0245 0.030 Uiso 1 1 calc R
C12 C 0.4685(4) -0.3008(3) 0.0641(3) 0.0238(8) Uani 1 1 d .
C13 C 0.6159(4) -0.3161(3) 0.1033(3) 0.0247(8) Uani 1 1 d .
H13 H 0.6350 -0.3641 0.1476 0.030 Uiso 1 1 calc R
C14 C 0.7358(4) -0.2641(3) 0.0803(2) 0.0235(7) Uani 1 1 d .
C15 C 0.7088(4) -0.1938(3) 0.0138(2) 0.0236(8) Uani 1 1 d .
C16 C 0.5161(4) -0.2677(3) -0.2229(3) 0.0293(8) Uani 1 1 d .
H16A H 0.5494 -0.3212 -0.1810 0.035 Uiso 1 1 calc R
H16B H 0.5501 -0.2911 -0.2785 0.035 Uiso 1 1 calc R
C17 C 0.3462(5) -0.2826(4) -0.2526(3) 0.0340(9) Uani 1 1 d .
H17A H 0.3125 -0.2237 -0.2894 0.041 Uiso 1 1 calc R
H17B H 0.3112 -0.2678 -0.1967 0.041 Uiso 1 1 calc R
C18 C 0.2770(6) -0.4057(4) -0.3103(4) 0.0604(16) Uani 1 1 d .
H18A H 0.3047 -0.4641 -0.2719 0.072 Uiso 1 1 calc R
H18B H 0.3179 -0.4227 -0.3636 0.072 Uiso 1 1 calc R
C19 C 0.1044(7) -0.4183(5) -0.3466(4) 0.0715(18) Uani 1 1 d .
H19A H 0.0780 -0.3553 -0.3805 0.086 Uiso 1 1 calc R
H19B H 0.0666 -0.4945 -0.3915 0.086 Uiso 1 1 calc R
C20 C 0.0273(7) -0.4122(7) -0.2736(5) 0.096(3) Uani 1 1 d .
H20A H 0.0620 -0.3353 -0.2293 0.115 Uiso 1 1 calc R
H20B H 0.0534 -0.4746 -0.2390 0.115 Uiso 1 1 calc R
C21 C -0.1444(8) -0.4277(8) -0.3156(7) 0.116(3) Uani 1 1 d .
H21A H -0.1713 -0.3618 -0.3448 0.174 Uiso 1 1 calc R
H21B H -0.1922 -0.4296 -0.2664 0.174 Uiso 1 1 calc R
H21C H -0.1783 -0.5016 -0.3623 0.174 Uiso 1 1 calc R
C22 C 1.1173(4) -0.0340(4) -0.2402(3) 0.0346(9) Uani 1 1 d .
H22A H 1.1395 0.0499 -0.2108 0.052 Uiso 1 1 calc R
H22B H 1.1747 -0.0508 -0.2845 0.052 Uiso 1 1 calc R
H22C H 1.1445 -0.0802 -0.1926 0.052 Uiso 1 1 calc R
C23 C 0.6989(6) -0.1955(4) -0.5416(3) 0.0447(11) Uani 1 1 d .
C24 C 0.8270(7) -0.2139(7) -0.5832(4) 0.077(2) Uani 1 1 d .
H24A H 0.8906 -0.1385 -0.5724 0.116 Uiso 1 1 calc R
H24B H 0.7868 -0.2464 -0.6501 0.116 Uiso 1 1 calc R
H24C H 0.8862 -0.2688 -0.5539 0.116 Uiso 1 1 calc R
C25 C 0.6075(7) -0.1108(5) -0.5904(3) 0.0651(16) Uani 1 1 d .
H25A H 0.6710 -0.0353 -0.5794 0.098 Uiso 1 1 calc R
H25B H 0.5229 -0.0988 -0.5658 0.098 Uiso 1 1 calc R
H25C H 0.5705 -0.1444 -0.6572 0.098 Uiso 1 1 calc R
C26 C 0.5975(7) -0.3129(5) -0.5613(4) 0.0698(17) Uani 1 1 d .
H26A H 0.5603 -0.3442 -0.6284 0.105 Uiso 1 1 calc R
H26B H 0.5131 -0.3011 -0.5364 0.105 Uiso 1 1 calc R
H26C H 0.6543 -0.3688 -0.5317 0.105 Uiso 1 1 calc R
C27 C 0.3365(4) -0.3637(3) 0.0861(3) 0.0271(8) Uani 1 1 d .
C28 C 0.2046(5) -0.4050(4) -0.0024(3) 0.0378(10) Uani 1 1 d .
H28A H 0.1716 -0.3366 -0.0261 0.057 Uiso 1 1 calc R
H28B H 0.1221 -0.4479 0.0117 0.057 Uiso 1 1 calc R
H28C H 0.2358 -0.4569 -0.0494 0.057 Uiso 1 1 calc R
C29 C 0.2866(5) -0.2792(4) 0.1564(3) 0.0379(10) Uani 1 1 d .
H29A H 0.3712 -0.2481 0.2120 0.057 Uiso 1 1 calc R
H29B H 0.2064 -0.3211 0.1733 0.057 Uiso 1 1 calc R
H29C H 0.2500 -0.2142 0.1291 0.057 Uiso 1 1 calc R
C30 C 0.3770(5) -0.4716(4) 0.1250(3) 0.0402(11) Uani 1 1 d .
H30A H 0.4166 -0.5232 0.0823 0.060 Uiso 1 1 calc R
H30B H 0.2877 -0.5144 0.1322 0.060 Uiso 1 1 calc R
H30C H 0.4527 -0.4465 0.1856 0.060 Uiso 1 1 calc R
C31 C 0.8926(4) -0.2850(4) 0.1208(3) 0.0315(9) Uani 1 1 d .
H31A H 0.8937 -0.3358 0.1651 0.047 Uiso 1 1 calc R
H31B H 0.9562 -0.2097 0.1527 0.047 Uiso 1 1 calc R
H31C H 0.9304 -0.3233 0.0710 0.047 Uiso 1 1 calc R
C32 C 0.2117(6) -0.2043(5) -0.5403(4) 0.0534(13) Uani 1 1 d .
C33 C 0.1716(7) -0.2010(6) -0.6376(4) 0.0637(16) Uani 1 1 d .
H33A H 0.0713 -0.2451 -0.6689 0.095 Uiso 1 1 calc R
H33B H 0.2435 -0.2366 -0.6657 0.095 Uiso 1 1 calc R
H33C H 0.1726 -0.1192 -0.6442 0.095 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'
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
O1 U O1 180.00(11) 2_755 .
O1 U O2 90.71(11) 2_755 2_755
O1 U O2 89.29(11) . 2_755
O1 U O2 89.29(11) 2_755 .
O1 U O2 90.71(11) . .
O2 U O2 180.00(6) 2_755 .
O1 U O3 89.77(11) 2_755 .
O1 U O3 90.23(11) . .
O2 U O3 95.24(9) 2_755 .
O2 U O3 84.76(9) . .
O1 U O3 90.23(11) 2_755 2_755
O1 U O3 89.77(11) . 2_755
O2 U O3 84.76(9) 2_755 2_755
O2 U O3 95.24(9) . 2_755
O3 U O3 180.00(14) . 2_755
C1 O2 U 155.1(2) . .
C15 O3 U 147.6(2) . .
C16 N8 C7 113.4(3) . .
C16 N8 C9 114.0(3) . .
C7 N8 C9 112.1(3) . .
C16 N8 H8 108(3) . .
C7 N8 H8 108(3) . .
C9 N8 H8 101(3) . .
O2 C1 C2 123.2(3) . .
O2 C1 C6 118.4(3) . .
C2 C1 C6 118.5(3) . .
C3 C2 C1 119.3(4) . .
C3 C2 C22 120.5(4) . .
C1 C2 C22 120.2(3) . .
C4 C3 C2 123.0(4) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C3 C4 C5 116.8(4) . .
C3 C4 C23 123.2(4) . .
C5 C4 C23 119.9(4) . .
C6 C5 C4 121.9(4) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 120.4(4) . .
C5 C6 C7 121.7(3) . .
C1 C6 C7 117.9(3) . .
C6 C7 N8 110.7(3) . .
C6 C7 H7A 109.5 . .
N8 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
N8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C10 C9 N8 110.4(3) . .
C10 C9 H9A 109.6 . .
N8 C9 H9A 109.6 . .
C10 C9 H9B 109.6 . .
N8 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
C15 C10 C11 120.6(3) . .
C15 C10 C9 118.0(3) . .
C11 C10 C9 121.3(3) . .
C12 C11 C10 121.2(3) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 117.2(3) . .
C11 C12 C27 120.4(3) . .
C13 C12 C27 122.4(3) . .
C14 C13 C12 122.9(3) . .
C14 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
C13 C14 C15 119.1(3) . .
C13 C14 C31 122.0(3) . .
C15 C14 C31 118.8(3) . .
O3 C15 C10 120.8(3) . .
O3 C15 C14 120.4(3) . .
C10 C15 C14 118.8(3) . .
N8 C16 C17 113.3(3) . .
N8 C16 H16A 108.9 . .
C17 C16 H16A 108.9 . .
N8 C16 H16B 108.9 . .
C17 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C16 C17 C18 111.7(4) . .
C16 C17 H17A 109.3 . .
C18 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
C17 C18 C19 111.8(4) . .
C17 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
C17 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 114.7(5) . .
C20 C19 H19A 108.6 . .
C18 C19 H19A 108.6 . .
C20 C19 H19B 108.6 . .
C18 C19 H19B 108.6 . .
H19A C19 H19B 107.6 . .
C19 C20 C21 111.5(6) . .
C19 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
C19 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C2 C22 H22A 109.5 . .
C2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C26 109.1(5) . .
C24 C23 C25 107.8(5) . .
C26 C23 C25 108.2(5) . .
C24 C23 C4 112.7(4) . .
C26 C23 C4 109.7(4) . .
C25 C23 C4 109.2(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C29 C27 C30 109.2(3) . .
C29 C27 C12 109.7(3) . .
C30 C27 C12 111.6(3) . .
C29 C27 C28 108.3(3) . .
C30 C27 C28 108.0(3) . .
C12 C27 C28 110.0(3) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C14 C31 H31A 109.5 . .
C14 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C14 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N1 C32 C33 178.8(7) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U O1 1.800(3) 2_755
U O1 1.800(3) .
U O2 2.260(2) 2_755
U O2 2.260(2) .
U O3 2.267(2) .
U O3 2.267(2) 2_755
O2 C1 1.333(4) .
O3 C15 1.335(4) .
N1 C32 1.136(6) .
N8 C16 1.506(5) .
N8 C7 1.514(4) .
N8 C9 1.515(5) .
N8 H8 0.78(4) .
C1 C2 1.398(5) .
C1 C6 1.417(5) .
C2 C3 1.397(5) .
C2 C22 1.512(5) .
C3 C4 1.392(6) .
C3 H3 0.9500 .
C4 C5 1.398(6) .
C4 C23 1.539(6) .
C5 C6 1.385(5) .
C5 H5 0.9500 .
C6 C7 1.492(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.504(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C15 1.397(5) .
C10 C11 1.400(5) .
C11 C12 1.395(5) .
C11 H11 0.9500 .
C12 C13 1.396(5) .
C12 C27 1.532(5) .
C13 C14 1.391(5) .
C13 H13 0.9500 .
C14 C15 1.410(5) .
C14 C31 1.500(5) .
C16 C17 1.522(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.527(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.551(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.484(10) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.548(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.523(7) .
C23 C26 1.529(7) .
C23 C25 1.538(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C29 1.526(6) .
C27 C30 1.530(5) .
C27 C28 1.535(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.445(7) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N8 H8 O2 0.78(4) 2.45(4) 2.978(4) 125(4)
N8 H8 O3 0.78(4) 2.17(4) 2.812(4) 140(4)
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
O1 U O2 C1 -165.9(6) 2_755
O1 U O2 C1 14.1(6) .
O2 U O2 C1 131.9(5) 2_755
O3 U O2 C1 -76.0(6) .
O3 U O2 C1 104.0(6) 2_755
O1 U O3 C15 -34.0(4) 2_755
O1 U O3 C15 146.0(4) .
O2 U O3 C15 56.7(4) 2_755
O2 U O3 C15 -123.3(4) .
O3 U O3 C15 -14(100) 2_755
U O2 C1 C2 -56.4(7) .
U O2 C1 C6 124.1(5) .
O2 C1 C2 C3 180.0(3) .
C6 C1 C2 C3 -0.6(5) .
O2 C1 C2 C22 -0.2(6) .
C6 C1 C2 C22 179.3(3) .
C1 C2 C3 C4 -0.1(6) .
C22 C2 C3 C4 -179.9(4) .
C2 C3 C4 C5 0.8(6) .
C2 C3 C4 C23 -179.5(4) .
C3 C4 C5 C6 -0.8(6) .
C23 C4 C5 C6 179.5(4) .
C4 C5 C6 C1 0.2(6) .
C4 C5 C6 C7 179.9(4) .
O2 C1 C6 C5 -180.0(3) .
C2 C1 C6 C5 0.5(5) .
O2 C1 C6 C7 0.3(5) .
C2 C1 C6 C7 -179.2(3) .
C5 C6 C7 N8 112.1(4) .
C1 C6 C7 N8 -68.1(4) .
C16 N8 C7 C6 -75.7(4) .
C9 N8 C7 C6 153.6(3) .
C16 N8 C9 C10 56.7(4) .
C7 N8 C9 C10 -172.8(3) .
N8 C9 C10 C15 58.1(4) .
N8 C9 C10 C11 -119.6(4) .
C15 C10 C11 C12 1.0(6) .
C9 C10 C11 C12 178.7(3) .
C10 C11 C12 C13 2.1(5) .
C10 C11 C12 C27 -176.8(3) .
C11 C12 C13 C14 -2.3(6) .
C27 C12 C13 C14 176.7(3) .
C12 C13 C14 C15 -0.7(6) .
C12 C13 C14 C31 -177.8(4) .
U O3 C15 C10 88.2(5) .
U O3 C15 C14 -94.0(5) .
C11 C10 C15 O3 173.9(3) .
C9 C10 C15 O3 -3.9(5) .
C11 C10 C15 C14 -4.0(5) .
C9 C10 C15 C14 178.2(3) .
C13 C14 C15 O3 -174.0(3) .
C31 C14 C15 O3 3.2(5) .
C13 C14 C15 C10 3.8(5) .
C31 C14 C15 C10 -179.0(3) .
C7 N8 C16 C17 -75.3(4) .
C9 N8 C16 C17 54.6(4) .
N8 C16 C17 C18 174.1(4) .
C16 C17 C18 C19 -175.8(5) .
C17 C18 C19 C20 -67.4(7) .
C18 C19 C20 C21 -179.0(6) .
C3 C4 C23 C24 2.7(7) .
C5 C4 C23 C24 -177.6(5) .
C3 C4 C23 C26 124.5(5) .
C5 C4 C23 C26 -55.8(6) .
C3 C4 C23 C25 -117.1(5) .
C5 C4 C23 C25 62.6(6) .
C11 C12 C27 C29 -79.9(4) .
C13 C12 C27 C29 101.2(4) .
C11 C12 C27 C30 158.9(4) .
C13 C12 C27 C30 -19.9(5) .
C11 C12 C27 C28 39.1(5) .
C13 C12 C27 C28 -139.8(4) .
