#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/15/2211564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211564
loop_
_publ_author_name
'Nuray Şenyüz'
'Çiĝdem Yüksektepe'
'Hümeyra Batı'
'Nezihe Çalışkan'
'Orhan Büyükgüngör'
_publ_section_title
{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}(ethanol)dioxouranium(VI)
_journal_coeditor_code           OB3026
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3163
_journal_page_last               m3164
_journal_paper_doi               10.1107/S1600536806044771
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[U (C18 H18 N2 O4) O2 (C2 H6 O)]'
_chemical_formula_moiety         'C20 H24 N2 O7 U'
_chemical_formula_sum            'C20 H24 N2 O7 U'
_chemical_formula_weight         642.44
_chemical_name_systematic
;
{6,6'-Dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}-
(ethanol)dioxouranium(VI)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   9.2132(4)
_cell_length_b                   23.6595(10)
_cell_length_c                   19.7075(10)
_cell_measurement_reflns_used    65152
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      1.72
_cell_volume                     4295.8(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       ω
_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  0.1043
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57109
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.600
_exptl_absorpt_correction_T_max  0.5967
_exptl_absorpt_correction_T_min  0.1037
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+9.9627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                2789
_reflns_number_total             4219
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob3026.cif
_cod_data_source_block           I
_cod_database_code               2211564
_cod_database_fobs_code          2211564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
U U1 0.42021(3) 0.421967(14) 0.126908(15) 0.04687(11) Uani d . 1
O O1 0.3663(7) 0.5146(3) 0.1123(3) 0.0593(17) Uani d . 1
O O2 0.2410(9) 0.5867(3) 0.0290(3) 0.077(2) Uani d . 1
O O3 0.5862(8) 0.2777(3) -0.0106(4) 0.077(2) Uani d U 1
O O4 0.4683(7) 0.3336(3) 0.0907(3) 0.0580(16) Uani d . 1
O O5 0.4521(8) 0.4366(3) 0.0037(3) 0.0661(19) Uani d D 1
O O6 0.6066(7) 0.4376(3) 0.1345(3) 0.0617(17) Uani d . 1
O O7 0.2355(7) 0.4048(3) 0.1230(3) 0.0651(17) Uani d . 1
N N1 0.3791(7) 0.4687(3) 0.2413(4) 0.0477(17) Uani d . 1
N N2 0.4615(8) 0.3569(3) 0.2278(4) 0.0549(19) Uani d . 1
C C1 0.2677(10) 0.5490(4) 0.1379(4) 0.054(2) Uani d . 1
C C2 0.2326(10) 0.5493(4) 0.2080(4) 0.049(2) Uani d . 1
C C3 0.1317(12) 0.5883(4) 0.2318(5) 0.066(3) Uani d . 1
H H3 0.1099 0.5882 0.2779 0.079 Uiso calc R 1
C C4 0.0641(12) 0.6260(5) 0.1919(5) 0.073(3) Uani d . 1
H H4 -0.0020 0.6517 0.2099 0.087 Uiso calc R 1
C C5 0.0965(11) 0.6256(4) 0.1214(6) 0.070(3) Uani d . 1
H H5 0.0493 0.6505 0.0922 0.084 Uiso calc R 1
C C6 0.1987(10) 0.5881(4) 0.0963(4) 0.051(2) Uani d . 1
C C7 0.3028(9) 0.5117(4) 0.2551(5) 0.056(2) Uani d . 1
H H7 0.2907 0.5200 0.3009 0.068 Uiso calc R 1
C C8 0.4471(10) 0.4394(4) 0.2984(4) 0.055(2) Uani d . 1
H H8A 0.4126 0.4553 0.3409 0.066 Uiso calc R 1
H H8B 0.5516 0.4441 0.2965 0.066 Uiso calc R 1
C C9 0.4092(11) 0.3779(4) 0.2947(4) 0.060(2) Uani d . 1
H H9A 0.4558 0.3574 0.3313 0.072 Uiso calc R 1
H H9B 0.3050 0.3729 0.2985 0.072 Uiso calc R 1
C C10 0.5405(10) 0.3126(5) 0.2280(5) 0.063(3) Uani d . 1
H H10 0.5570 0.2972 0.2707 0.075 Uiso calc R 1
C C11 0.6060(10) 0.2837(4) 0.1746(6) 0.060(3) Uani d . 1
C C12 0.7094(13) 0.2427(5) 0.1877(7) 0.072(3) Uani d . 1
H H12 0.7348 0.2342 0.2322 0.086 Uiso calc R 1
C C13 0.7750(12) 0.2142(4) 0.1347(7) 0.078(3) Uani d . 1
H H13 0.8455 0.1872 0.1442 0.094 Uiso calc R 1
C C14 0.7390(13) 0.2247(5) 0.0690(7) 0.075(3) Uani d . 1
H H14 0.7854 0.2052 0.0342 0.090 Uiso calc R 1
C C15 0.6345(12) 0.2638(5) 0.0541(7) 0.068(3) Uani d U 1
C C16 0.5661(10) 0.2955(4) 0.1048(5) 0.054(2) Uani d . 1
C C17 0.358(2) 0.4244(7) -0.0511(9) 0.135(7) Uani d DU 1
H H17A 0.3509 0.3838 -0.0566 0.162 Uiso calc R 1
H H17B 0.3981 0.4400 -0.0925 0.162 Uiso calc R 1
C C18 0.2101(19) 0.4480(9) -0.0401(9) 0.164(9) Uani d DU 1
H H18A 0.1493 0.4386 -0.0780 0.197 Uiso calc R 1
H H18B 0.2162 0.4884 -0.0358 0.197 Uiso calc R 1
H H18C 0.1694 0.4324 0.0006 0.197 Uiso calc R 1
C C19 0.1615(12) 0.6191(6) -0.0171(5) 0.077(3) Uani d . 1
H H19A 0.2013 0.6145 -0.0618 0.115 Uiso calc R 1
H H19B 0.1665 0.6582 -0.0043 0.115 Uiso calc R 1
H H19C 0.0621 0.6070 -0.0169 0.115 Uiso calc R 1
C C20 0.6477(16) 0.2479(6) -0.0691(7) 0.105(5) Uani d . 1
H H20A 0.6039 0.2619 -0.1100 0.157 Uiso calc R 1
H H20B 0.6289 0.2082 -0.0649 0.157 Uiso calc R 1
H H20C 0.7505 0.2543 -0.0707 0.157 Uiso calc R 1
H H5A 0.539(5) 0.442(7) -0.004(9) 0.157 Uiso d D 1
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_publ_flag
O7 U1 O6 177.3(3) yes
O7 U1 O4 87.8(3) yes
O6 U1 O4 91.7(3) yes
O7 U1 O1 90.3(3) yes
O6 U1 O1 91.3(3) yes
O4 U1 O1 154.2(2) yes
O7 U1 O5 96.1(3) yes
O6 U1 O5 86.5(3) yes
O4 U1 O5 78.2(2) ?
O1 U1 O5 76.4(2) ?
O7 U1 N1 89.7(3) ?
O6 U1 N1 88.8(3) ?
O4 U1 N1 135.6(2) yes
O1 U1 N1 70.1(2) yes
O5 U1 N1 146.0(2) yes
O7 U1 N2 92.2(3) ?
O6 U1 N2 85.1(3) ?
O4 U1 N2 69.9(2) yes
O1 U1 N2 135.9(2) ?
O5 U1 N2 146.7(3) ?
N1 U1 N2 65.9(2) ?
C1 O1 U1 134.3(6) ?
C6 O2 C19 117.6(8) ?
C15 O3 C20 118.9(9) ?
C16 O4 U1 135.2(6) ?
C17 O5 U1 130.4(8) ?
C17 O5 H5A 119(10) ?
U1 O5 H5A 109(10) ?
C7 N1 C8 117.0(8) ?
C7 N1 U1 128.5(6) ?
C8 N1 U1 114.4(5) ?
C10 N2 C9 117.1(8) ?
C10 N2 U1 125.8(7) ?
C9 N2 U1 116.2(6) ?
O1 C1 C6 120.0(8) ?
O1 C1 C2 122.2(9) ?
C6 C1 C2 117.8(8) ?
C3 C2 C1 119.0(9) ?
C3 C2 C7 119.4(8) ?
C1 C2 C7 121.5(8) ?
C4 C3 C2 123.5(9) ?
C4 C3 H3 118.2 ?
C2 C3 H3 118.2 ?
C3 C4 C5 118.1(10) ?
C3 C4 H4 120.9 ?
C5 C4 H4 120.9 ?
C6 C5 C4 119.7(9) ?
C6 C5 H5 120.2 ?
C4 C5 H5 120.2 ?
O2 C6 C5 123.3(9) ?
O2 C6 C1 114.9(8) ?
C5 C6 C1 121.8(8) ?
N1 C7 C2 127.4(9) ?
N1 C7 H7 116.3 ?
C2 C7 H7 116.3 ?
N1 C8 C9 108.8(7) ?
N1 C8 H8A 109.9 ?
C9 C8 H8A 109.9 ?
N1 C8 H8B 109.9 ?
C9 C8 H8B 109.9 ?
H8A C8 H8B 108.3 ?
N2 C9 C8 107.0(7) ?
N2 C9 H9A 110.3 ?
C8 C9 H9A 110.3 ?
N2 C9 H9B 110.3 ?
C8 C9 H9B 110.3 ?
H9A C9 H9B 108.6 ?
N2 C10 C11 130.4(10) ?
N2 C10 H10 114.8 ?
C11 C10 H10 114.8 ?
C12 C11 C10 120.1(11) ?
C12 C11 C16 119.2(10) ?
C10 C11 C16 120.7(8) ?
C11 C12 C13 120.1(12) ?
C11 C12 H12 120.0 ?
C13 C12 H12 120.0 ?
C14 C13 C12 121.6(11) ?
C14 C13 H13 119.2 ?
C12 C13 H13 119.2 ?
C13 C14 C15 120.0(11) ?
C13 C14 H14 120.0 ?
C15 C14 H14 120.0 ?
C14 C15 O3 125.7(11) ?
C14 C15 C16 121.7(12) ?
O3 C15 C16 112.6(10) ?
O4 C16 C15 121.9(10) ?
O4 C16 C11 120.8(8) ?
C15 C16 C11 117.3(9) ?
O5 C17 C18 112.0(13) ?
O5 C17 H17A 109.2 ?
C18 C17 H17A 109.2 ?
O5 C17 H17B 109.2 ?
C18 C17 H17B 109.2 ?
H17A C17 H17B 107.9 ?
C17 C18 H18A 109.5 ?
C17 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C17 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
O2 C19 H19A 109.5 ?
O2 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
O2 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
O3 C20 H20A 109.5 ?
O3 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
O3 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O7 1.752(7) yes
U1 O6 1.763(7) yes
U1 O4 2.253(6) yes
U1 O1 2.265(6) yes
U1 O5 2.471(6) yes
U1 N1 2.540(7) yes
U1 N2 2.542(8) yes
O1 C1 1.320(11) ?
O2 C6 1.383(10) ?
O2 C19 1.396(12) ?
O3 C15 1.390(14) ?
O3 C20 1.464(13) ?
O4 C16 1.305(11) ?
O5 C17 1.415(17) ?
O5 H5A 0.83(6) ?
N1 C7 1.267(11) ?
N1 C8 1.461(11) ?
N2 C10 1.276(12) ?
N2 C9 1.490(11) ?
C1 C6 1.390(13) ?
C1 C2 1.418(11) ?
C2 C3 1.392(13) ?
C2 C7 1.438(13) ?
C3 C4 1.343(14) ?
C3 H3 0.9300 ?
C4 C5 1.421(14) ?
C4 H4 0.9300 ?
C5 C6 1.386(13) ?
C5 H5 0.9300 ?
C7 H7 0.9300 ?
C8 C9 1.498(14) ?
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
C10 C11 1.394(14) ?
C10 H10 0.9300 ?
C11 C12 1.384(14) ?
C11 C16 1.450(14) ?
C12 C13 1.382(16) ?
C12 H12 0.9300 ?
C13 C14 1.359(16) ?
C13 H13 0.9300 ?
C14 C15 1.367(15) ?
C14 H14 0.9300 ?
C15 C16 1.401(14) ?
C17 C18 1.487(16) ?
C17 H17A 0.9700 ?
C17 H17B 0.9700 ?
C18 H18A 0.9600 ?
C18 H18B 0.9600 ?
C18 H18C 0.9600 ?
C19 H19A 0.9600 ?
C19 H19B 0.9600 ?
C19 H19C 0.9600 ?
C20 H20A 0.9600 ?
C20 H20B 0.9600 ?
C20 H20C 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H5A O1 5_665 0.83(6) 2.53(15) 3.059(9) 124(15)
O5 H5A O2 5_665 0.83(6) 2.19(8) 2.952(11) 154(16)
C8 H8B O7 6_656 0.97 2.50 3.183(11) 127.2
C17 H17B O1 5_665 0.97 2.45 3.163(19) 129.7
C18 H18C O7 . 0.96 2.57 3.382(19) 142.2
C19 H19A O6 5_665 0.96 2.59 3.423(13) 145.4
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
O7 U1 O1 C1 44.2(8)
O6 U1 O1 C1 -133.6(8)
O4 U1 O1 C1 129.9(8)
O5 U1 O1 C1 140.4(8)
N1 U1 O1 C1 -45.3(8)
N2 U1 O1 C1 -49.3(9)
O7 U1 O4 C16 -140.9(8)
O6 U1 O4 C16 36.4(8)
O1 U1 O4 C16 132.8(8)
O5 U1 O4 C16 122.5(8)
N1 U1 O4 C16 -53.6(9)
N2 U1 O4 C16 -47.7(8)
O7 U1 O5 C17 -10.2(12)
O6 U1 O5 C17 168.7(12)
O4 U1 O5 C17 76.2(12)
O1 U1 O5 C17 -99.1(12)
N1 U1 O5 C17 -108.8(12)
N2 U1 O5 C17 93.2(12)
O7 U1 N1 C7 -64.3(8)
O6 U1 N1 C7 118.0(8)
O4 U1 N1 C7 -150.8(7)
O1 U1 N1 C7 26.2(8)
O5 U1 N1 C7 36.2(10)
N2 U1 N1 C7 -156.8(8)
O7 U1 N1 C8 112.1(6)
O6 U1 N1 C8 -65.7(6)
O4 U1 N1 C8 25.5(7)
O1 U1 N1 C8 -157.5(6)
O5 U1 N1 C8 -147.5(6)
N2 U1 N1 C8 19.5(6)
O7 U1 N2 C10 114.9(8)
O6 U1 N2 C10 -65.6(8)
O4 U1 N2 C10 28.0(8)
O1 U1 N2 C10 -152.3(8)
O5 U1 N2 C10 10.4(11)
N1 U1 N2 C10 -156.4(9)
O7 U1 N2 C9 -76.1(7)
O6 U1 N2 C9 103.4(7)
O4 U1 N2 C9 -163.0(7)
O1 U1 N2 C9 16.7(8)
O5 U1 N2 C9 179.4(6)
N1 U1 N2 C9 12.6(6)
U1 O1 C1 C6 -139.4(7)
U1 O1 C1 C2 43.2(13)
O1 C1 C2 C3 177.4(9)
C6 C1 C2 C3 0.0(14)
O1 C1 C2 C7 -0.1(14)
C6 C1 C2 C7 -177.6(9)
C1 C2 C3 C4 0.3(17)
C7 C2 C3 C4 178.0(11)
C2 C3 C4 C5 0.6(18)
C3 C4 C5 C6 -1.9(17)
C19 O2 C6 C5 -9.5(15)
C19 O2 C6 C1 171.0(10)
C4 C5 C6 O2 -177.1(10)
C4 C5 C6 C1 2.3(16)
O1 C1 C6 O2 0.6(13)
C2 C1 C6 O2 178.1(9)
O1 C1 C6 C5 -178.8(9)
C2 C1 C6 C5 -1.3(14)
C8 N1 C7 C2 176.0(9)
U1 N1 C7 C2 -7.8(14)
C3 C2 C7 N1 168.4(10)
C1 C2 C7 N1 -14.1(15)
C7 N1 C8 C9 127.7(9)
U1 N1 C8 C9 -49.1(8)
C10 N2 C9 C8 128.6(9)
U1 N2 C9 C8 -41.4(9)
N1 C8 C9 N2 58.1(10)
C9 N2 C10 C11 -179.2(10)
U1 N2 C10 C11 -10.2(16)
N2 C10 C11 C12 167.8(11)
N2 C10 C11 C16 -12.8(17)
C10 C11 C12 C13 -179.6(10)
C16 C11 C12 C13 1.0(16)
C11 C12 C13 C14 -1.1(18)
C12 C13 C14 C15 -0.7(18)
C13 C14 C15 O3 -178.8(11)
C13 C14 C15 C16 2.5(18)
C20 O3 C15 C14 1.3(17)
C20 O3 C15 C16 -179.9(10)
U1 O4 C16 C15 -137.0(8)
U1 O4 C16 C11 44.3(13)
C14 C15 C16 O4 178.7(10)
O3 C15 C16 O4 -0.1(14)
C14 C15 C16 C11 -2.5(16)
O3 C15 C16 C11 178.7(8)
C12 C11 C16 O4 179.5(9)
C10 C11 C16 O4 0.2(14)
C12 C11 C16 C15 0.7(14)
C10 C11 C16 C15 -178.6(9)
U1 O5 C17 C18 51.3(19)
