# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006


data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Pierre Thuery'

_publ_contact_author_name        'Pierre Thuery'
_publ_contact_author_address     
;
Service de Chimie Moleculaire
DSM
DRECAM, CNRS URA 331
CEA Saclay
Bat 125
Gif-sur-Yvette
91191
FRANCE
;

_publ_contact_author_email       THUERY@DRECAM.CEA.FR

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Uranyl Ion Complexation by Citric and Tricarballylic
Acids: Hydrothermal Synthesis and Structure of Two- and
Three-Dimensional Uranium-Organic Frameworks
;

data_1
_database_code_depnum_ccdc_archive 'CCDC 292337'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H20 O25 U3'
_chemical_formula_weight         1278.37

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.2331(4)
_cell_length_b                   10.8651(7)
_cell_length_c                   28.5582(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2554.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46951
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      25.68

_exptl_crystal_description       platelet
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    3.324
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2272
_exptl_absorpt_coefficient_mu    19.081
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_T_max  0.263
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_special_details           'crystal-to-detector distance 50 mm'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'one \f and six \w scans with 2\% steps'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            46951
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         25.68
_reflns_number_total             4812
_reflns_number_gt                4551
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'

_refine_special_details          
;
Structure solved by direct methods and subsequent Fourier-difference
synthesis. All non-hydrogen atoms were refined with anisotropic
displacement parameters. The H atoms bound to O atoms were found
on a Fourier-difference map, except those of O25, and all the other
ones were introduced at calculated positions. All H atoms were treated
as riding atoms with an isotropic displacement parameter equal to 1.2
times that of the parent atom. ADDSYM indicates the presence of a
pseudo-inversion centre, but the deviations are large (up to 0.4 \%A)
and no satisfying model was found in higher symmetry space groups.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+10.2762P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.623(12)
_refine_ls_number_reflns         4812
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.534
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.341

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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.35239(4) 0.33349(4) 0.072209(13) 0.01551(10) Uani 1 1 d . . .
U2 U 0.60341(4) 0.83214(4) 0.070254(12) 0.01536(10) Uani 1 1 d . . .
U3 U 0.71854(4) 0.44294(3) 0.249137(13) 0.01470(9) Uani 1 1 d . . .
O1 O 0.2654(8) 0.2020(6) 0.0994(2) 0.0179(15) Uani 1 1 d . . .
O2 O 0.4390(9) 0.4639(7) 0.0453(2) 0.0233(16) Uani 1 1 d . . .
O3 O 0.6898(8) 0.7013(6) 0.0963(2) 0.0195(17) Uani 1 1 d . . .
O4 O 0.5137(8) 0.9616(6) 0.0433(2) 0.0229(16) Uani 1 1 d . . .
O5 O 0.9089(8) 0.5171(6) 0.2457(2) 0.0216(14) Uani 1 1 d . . .
O6 O 0.5245(8) 0.3734(6) 0.2520(3) 0.0243(14) Uani 1 1 d . . .
O7 O 0.6265(8) 0.2402(6) 0.0662(2) 0.0180(16) Uani 1 1 d . . .
H7 H 0.6660 0.2134 0.0382 0.022 Uiso 1 1 d R . .
O8 O 0.5308(8) 0.3573(6) 0.1375(2) 0.0171(16) Uani 1 1 d . . .
O9 O 0.7733(9) 0.3713(6) 0.1713(2) 0.0187(15) Uani 1 1 d . . .
O10 O 0.7471(8) -0.0384(6) 0.1189(2) 0.0190(15) Uani 1 1 d . . .
O11 O 0.6870(9) 0.1032(7) 0.1725(2) 0.0252(17) Uani 1 1 d . . .
O12 O 1.1068(8) 0.3531(7) 0.0272(2) 0.0209(17) Uani 1 1 d . . .
O13 O 0.8781(8) 0.2766(8) -0.0007(3) 0.0244(17) Uani 1 1 d . . .
O14 O 0.3274(9) 0.7358(6) 0.0676(2) 0.0195(15) Uani 1 1 d . . .
H14 H 0.2931 0.7479 0.0365 0.023 Uiso 1 1 d R . .
O15 O 0.4346(9) 0.8556(6) 0.1371(2) 0.0222(17) Uani 1 1 d . . .
O16 O 0.1966(8) 0.8698(6) 0.1741(2) 0.0172(15) Uani 1 1 d . . .
O17 O 0.2032(8) 0.4606(6) 0.1225(2) 0.0226(16) Uani 1 1 d . . .
O18 O 0.2778(10) 0.5996(7) 0.1742(2) 0.0247(17) Uani 1 1 d . . .
O19 O 0.0812(9) 0.7733(7) 0.0015(3) 0.0250(16) Uani 1 1 d . . .
O20 O -0.1474(8) 0.8545(7) 0.0284(2) 0.0188(16) Uani 1 1 d . . .
O21 O 0.8304(9) 0.2298(6) 0.2459(3) 0.0260(15) Uani 1 1 d . . .
H21A H 0.7716 0.1761 0.2238 0.031 Uiso 1 1 d R . .
H21B H 0.9296 0.2278 0.2401 0.031 Uiso 1 1 d R . .
O22 O 0.6312(9) 0.5990(7) 0.3019(3) 0.0252(18) Uani 1 1 d . . .
H22A H 0.6887 0.6680 0.3062 0.030 Uiso 1 1 d R . .
H22B H 0.5314 0.5958 0.3156 0.030 Uiso 1 1 d R . .
O23 O 0.6052(9) 0.5914(7) 0.1989(2) 0.0225(17) Uani 1 1 d . . .
H23A H 0.5142 0.5925 0.1880 0.027 Uiso 1 1 d R . .
H23B H 0.6657 0.6572 0.1999 0.027 Uiso 1 1 d R . .
O24 O 0.7873(10) 0.7904(7) 0.1959(3) 0.0308(18) Uani 1 1 d . . .
H24A H 0.7829 0.8420 0.1702 0.037 Uiso 1 1 d R . .
H24B H 0.8671 0.8323 0.2164 0.037 Uiso 1 1 d R . .
O25 O 0.8293(12) 0.7987(7) 0.2942(3) 0.039(2) Uani 1 1 d . . .
C1 C 0.7560(12) 0.2778(9) 0.0954(3) 0.017(2) Uani 1 1 d . . .
C2 C 0.6806(12) 0.3407(9) 0.1388(3) 0.0146(19) Uani 1 1 d . . .
C3 C 0.8622(11) 0.1610(10) 0.1096(4) 0.020(2) Uani 1 1 d . . .
H3A H 0.9066 0.1225 0.0817 0.024 Uiso 1 1 calc R . .
H3B H 0.9518 0.1860 0.1295 0.024 Uiso 1 1 calc R . .
C4 C 0.7551(11) 0.0713(9) 0.1352(3) 0.016(2) Uani 1 1 d . . .
C5 C 0.8652(10) 0.3778(9) 0.0722(3) 0.0121(19) Uani 1 1 d . . .
H5A H 0.7976 0.4464 0.0626 0.015 Uiso 1 1 calc R . .
H5B H 0.9422 0.4081 0.0951 0.015 Uiso 1 1 calc R . .
C6 C 0.9567(11) 0.3309(11) 0.0304(3) 0.018(2) Uani 1 1 d . . .
C7 C 0.1979(12) 0.7769(9) 0.0987(3) 0.015(2) Uani 1 1 d . . .
C8 C 0.2841(12) 0.8369(10) 0.1402(3) 0.0155(18) Uani 1 1 d . . .
C9 C 0.0996(12) 0.6686(10) 0.1141(3) 0.019(2) Uani 1 1 d . . .
H9A H 0.0463 0.6329 0.0871 0.022 Uiso 1 1 calc R . .
H9B H 0.0158 0.6965 0.1355 0.022 Uiso 1 1 calc R . .
C10 C 0.2020(12) 0.5687(9) 0.1385(3) 0.018(2) Uani 1 1 d . . .
C11 C 0.0915(12) 0.8761(10) 0.0754(4) 0.021(2) Uani 1 1 d . . .
H11A H 0.0132 0.9058 0.0981 0.025 Uiso 1 1 calc R . .
H11B H 0.1600 0.9449 0.0666 0.025 Uiso 1 1 calc R . .
C12 C 0.0013(11) 0.8321(11) 0.0325(4) 0.020(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.01781(16) 0.01644(19) 0.01228(18) -0.00096(18) -0.00140(14) 0.00058(15)
U2 0.01923(17) 0.01510(18) 0.01174(18) -0.00117(18) 0.00168(14) -0.00087(14)
U3 0.01717(16) 0.01545(16) 0.01147(16) -0.00060(17) 0.00040(15) -0.00130(13)
O1 0.018(3) 0.015(4) 0.021(4) -0.002(3) 0.001(3) -0.005(3)
O2 0.027(4) 0.028(4) 0.015(4) 0.003(3) 0.001(3) -0.004(3)
O3 0.011(3) 0.030(4) 0.018(4) 0.001(3) -0.008(3) 0.002(3)
O4 0.026(3) 0.017(3) 0.025(3) 0.010(3) -0.004(3) 0.005(3)
O5 0.023(3) 0.020(3) 0.022(4) -0.002(3) 0.002(3) -0.007(3)
O6 0.025(3) 0.024(3) 0.024(3) 0.000(4) 0.004(4) -0.001(3)
O7 0.023(4) 0.014(4) 0.017(4) -0.002(3) -0.002(3) 0.006(2)
O8 0.013(3) 0.022(4) 0.017(4) -0.003(3) -0.003(3) 0.001(3)
O9 0.022(3) 0.021(4) 0.013(3) -0.001(3) -0.001(3) -0.006(3)
O10 0.023(4) 0.015(3) 0.019(4) -0.011(3) -0.003(3) -0.006(3)
O11 0.027(4) 0.025(4) 0.024(4) -0.003(3) 0.009(3) -0.008(3)
O12 0.016(3) 0.029(5) 0.018(4) 0.001(3) 0.001(3) 0.001(3)
O13 0.021(4) 0.025(4) 0.027(4) -0.009(3) 0.009(3) -0.007(3)
O14 0.024(4) 0.029(4) 0.005(3) -0.004(3) -0.002(3) 0.003(3)
O15 0.026(4) 0.029(4) 0.011(3) -0.008(3) -0.002(3) -0.007(3)
O16 0.014(3) 0.017(4) 0.021(4) -0.001(3) -0.002(3) -0.003(3)
O17 0.025(4) 0.023(4) 0.020(4) -0.008(3) -0.002(3) 0.004(3)
O18 0.033(4) 0.018(4) 0.023(4) -0.010(3) -0.004(3) 0.006(3)
O19 0.026(4) 0.030(4) 0.020(4) -0.011(3) -0.004(3) 0.006(4)
O20 0.013(3) 0.026(4) 0.017(4) -0.004(3) 0.004(3) -0.004(3)
O21 0.028(3) 0.019(3) 0.031(4) -0.006(3) -0.007(4) 0.000(3)
O22 0.031(4) 0.012(4) 0.033(4) -0.006(3) 0.002(3) 0.001(3)
O23 0.028(4) 0.020(4) 0.020(4) -0.002(3) -0.010(3) 0.000(3)
O24 0.032(4) 0.032(4) 0.029(4) 0.005(3) 0.001(4) -0.006(4)
O25 0.054(5) 0.038(5) 0.025(4) -0.003(3) 0.002(4) -0.019(4)
C1 0.022(5) 0.016(5) 0.014(5) -0.001(4) -0.009(4) -0.006(4)
C2 0.027(5) 0.009(4) 0.008(4) -0.001(4) 0.001(4) 0.004(5)
C3 0.013(3) 0.021(4) 0.027(4) -0.004(4) 0.002(3) -0.009(3)
C4 0.012(5) 0.019(5) 0.016(5) -0.001(4) -0.002(4) 0.002(4)
C5 0.015(4) 0.008(3) 0.013(4) -0.002(3) 0.000(3) -0.004(3)
C6 0.023(4) 0.017(3) 0.015(4) 0.005(4) -0.004(3) 0.003(3)
C7 0.021(4) 0.010(3) 0.012(4) -0.004(3) 0.004(3) 0.004(3)
C8 0.019(4) 0.018(5) 0.010(4) 0.001(4) -0.003(4) -0.004(5)
C9 0.023(4) 0.023(5) 0.010(4) -0.008(5) -0.006(4) 0.002(5)
C10 0.018(5) 0.021(5) 0.014(5) 0.008(4) 0.004(4) 0.004(4)
C11 0.017(3) 0.025(4) 0.019(4) 0.007(3) -0.006(3) 0.002(3)
C12 0.022(5) 0.018(4) 0.020(5) -0.001(5) -0.005(4) -0.005(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.763(7) . ?
U1 O1 1.776(6) . ?
U1 O17 2.341(7) . ?
U1 O13 2.377(8) 4_455 ?
U1 O8 2.387(6) . ?
U1 O12 2.406(7) 1_455 ?
U1 O7 2.480(6) . ?
U2 O3 1.755(6) . ?
U2 O4 1.766(6) . ?
U2 O10 2.304(6) 1_565 ?
U2 O19 2.354(7) 4_565 ?
U2 O15 2.375(7) . ?
U2 O20 2.387(6) 1_655 ?
U2 O14 2.503(7) . ?
U3 O5 1.765(6) . ?
U3 O6 1.769(6) . ?
U3 O23 2.351(7) . ?
U3 O22 2.379(7) . ?
U3 O9 2.399(6) . ?
U3 O16 2.434(6) 3_645 ?
U3 O21 2.494(6) . ?
O7 C1 1.415(11) . ?
O8 C2 1.247(12) . ?
O9 C2 1.246(11) . ?
O10 C4 1.282(11) . ?
O10 U2 2.304(6) 1_545 ?
O11 C4 1.251(11) . ?
O12 C6 1.262(12) . ?
O12 U1 2.406(7) 1_655 ?
O13 C6 1.246(12) . ?
O13 U1 2.377(8) 4 ?
O14 C7 1.457(11) . ?
O15 C8 1.259(13) . ?
O16 C8 1.259(11) . ?
O16 U3 2.434(6) 3_655 ?
O17 C10 1.260(12) . ?
O18 C10 1.242(12) . ?
O19 C12 1.275(13) . ?
O19 U2 2.354(7) 4_465 ?
O20 C12 1.253(11) . ?
O20 U2 2.387(6) 1_455 ?
C1 C2 1.544(13) . ?
C1 C5 1.560(13) . ?
C1 C3 1.593(14) . ?
C3 C4 1.505(13) . ?
C5 C6 1.500(13) . ?
C7 C9 1.494(14) . ?
C7 C8 1.528(13) . ?
C7 C11 1.541(13) . ?
C9 C10 1.541(13) . ?
C11 C12 1.510(14) . ?

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
_geom_angle_publ_flag
O2 U1 O1 179.9(4) . . ?
O2 U1 O17 90.4(3) . . ?
O1 U1 O17 89.7(3) . . ?
O2 U1 O13 89.6(3) . 4_455 ?
O1 U1 O13 90.4(3) . 4_455 ?
O17 U1 O13 150.6(2) . 4_455 ?
O2 U1 O8 90.3(3) . . ?
O1 U1 O8 89.7(3) . . ?
O17 U1 O8 77.3(2) . . ?
O13 U1 O8 132.1(2) 4_455 . ?
O2 U1 O12 92.0(3) . 1_455 ?
O1 U1 O12 88.0(3) . 1_455 ?
O17 U1 O12 80.5(2) . 1_455 ?
O13 U1 O12 70.1(2) 4_455 1_455 ?
O8 U1 O12 157.6(2) . 1_455 ?
O2 U1 O7 86.0(3) . . ?
O1 U1 O7 93.9(3) . . ?
O17 U1 O7 139.6(2) . . ?
O13 U1 O7 69.7(2) 4_455 . ?
O8 U1 O7 62.5(2) . . ?
O12 U1 O7 139.8(2) 1_455 . ?
O3 U2 O4 178.7(3) . . ?
O3 U2 O10 91.8(3) . 1_565 ?
O4 U2 O10 89.5(3) . 1_565 ?
O3 U2 O19 90.3(3) . 4_565 ?
O4 U2 O19 88.6(3) . 4_565 ?
O10 U2 O19 149.5(3) 1_565 4_565 ?
O3 U2 O15 89.0(3) . . ?
O4 U2 O15 91.2(3) . . ?
O10 U2 O15 75.5(2) 1_565 . ?
O19 U2 O15 134.9(2) 4_565 . ?
O3 U2 O20 86.9(3) . 1_655 ?
O4 U2 O20 93.4(3) . 1_655 ?
O10 U2 O20 78.4(2) 1_565 1_655 ?
O19 U2 O20 71.4(3) 4_565 1_655 ?
O15 U2 O20 153.5(2) . 1_655 ?
O3 U2 O14 92.4(3) . . ?
O4 U2 O14 86.6(3) . . ?
O10 U2 O14 137.7(2) 1_565 . ?
O19 U2 O14 72.5(2) 4_565 . ?
O15 U2 O14 62.5(2) . . ?
O20 U2 O14 143.9(2) 1_655 . ?
O5 U3 O6 178.0(3) . . ?
O5 U3 O23 90.3(3) . . ?
O6 U3 O23 87.8(3) . . ?
O5 U3 O22 88.7(3) . . ?
O6 U3 O22 90.1(3) . . ?
O23 U3 O22 77.1(2) . . ?
O5 U3 O9 86.0(3) . . ?
O6 U3 O9 94.2(3) . . ?
O23 U3 O9 74.4(2) . . ?
O22 U3 O9 151.0(2) . . ?
O5 U3 O16 86.8(3) . 3_645 ?
O6 U3 O16 94.5(3) . 3_645 ?
O23 U3 O16 152.5(2) . 3_645 ?
O22 U3 O16 75.5(2) . 3_645 ?
O9 U3 O16 132.5(2) . 3_645 ?
O5 U3 O21 95.4(3) . . ?
O6 U3 O21 86.5(3) . . ?
O23 U3 O21 139.5(2) . . ?
O22 U3 O21 142.9(3) . . ?
O9 U3 O21 66.1(2) . . ?
O16 U3 O21 68.0(2) 3_645 . ?
C1 O7 U1 121.8(5) . . ?
C2 O8 U1 128.1(6) . . ?
C2 O9 U3 131.4(6) . . ?
C4 O10 U2 144.5(6) . 1_545 ?
C6 O12 U1 140.2(6) . 1_655 ?
C6 O13 U1 153.7(6) . 4 ?
C7 O14 U2 121.2(5) . . ?
C8 O15 U2 128.0(6) . . ?
C8 O16 U3 128.4(6) . 3_655 ?
C10 O17 U1 140.9(6) . . ?
C12 O19 U2 152.7(7) . 4_465 ?
C12 O20 U2 140.7(7) . 1_455 ?
O7 C1 C2 107.4(8) . . ?
O7 C1 C5 112.5(7) . . ?
C2 C1 C5 105.4(8) . . ?
O7 C1 C3 109.5(8) . . ?
C2 C1 C3 111.7(8) . . ?
C5 C1 C3 110.3(7) . . ?
O9 C2 O8 126.1(9) . . ?
O9 C2 C1 118.0(8) . . ?
O8 C2 C1 115.9(8) . . ?
C4 C3 C1 108.5(7) . . ?
O11 C4 O10 123.0(9) . . ?
O11 C4 C3 119.8(9) . . ?
O10 C4 C3 117.0(9) . . ?
C6 C5 C1 113.1(8) . . ?
O13 C6 O12 123.2(9) . . ?
O13 C6 C5 117.8(8) . . ?
O12 C6 C5 118.9(9) . . ?
O14 C7 C9 109.6(7) . . ?
O14 C7 C8 105.2(8) . . ?
C9 C7 C8 111.0(8) . . ?
O14 C7 C11 111.5(8) . . ?
C9 C7 C11 111.8(8) . . ?
C8 C7 C11 107.5(8) . . ?
O16 C8 O15 124.9(9) . . ?
O16 C8 C7 116.9(8) . . ?
O15 C8 C7 118.1(8) . . ?
C7 C9 C10 113.0(8) . . ?
O18 C10 O17 123.0(9) . . ?
O18 C10 C9 117.1(9) . . ?
O17 C10 C9 119.9(9) . . ?
C12 C11 C7 114.1(9) . . ?
O20 C12 O19 122.5(9) . . ?
O20 C12 C11 119.6(10) . . ?
O19 C12 C11 117.9(9) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C1 C2 O9 173.8(8) . . . . ?
C5 C1 C2 O9 -66.0(11) . . . . ?
C3 C1 C2 O9 53.8(12) . . . . ?
O7 C1 C2 O8 -7.1(12) . . . . ?
C5 C1 C2 O8 113.1(9) . . . . ?
C3 C1 C2 O8 -127.1(9) . . . . ?
O7 C1 C3 C4 -60.1(10) . . . . ?
C2 C1 C3 C4 58.7(10) . . . . ?
C5 C1 C3 C4 175.6(8) . . . . ?
C1 C3 C4 O11 -60.1(11) . . . . ?
C1 C3 C4 O10 124.3(9) . . . . ?
O7 C1 C5 C6 -66.4(10) . . . . ?
C2 C1 C5 C6 176.9(8) . . . . ?
C3 C1 C5 C6 56.2(10) . . . . ?
C1 C5 C6 O13 51.3(12) . . . . ?
C1 C5 C6 O12 -132.0(10) . . . . ?
O14 C7 C8 O16 -173.7(8) . . . . ?
C9 C7 C8 O16 -55.2(12) . . . . ?
C11 C7 C8 O16 67.3(11) . . . . ?
O14 C7 C8 O15 10.0(12) . . . . ?
C9 C7 C8 O15 128.4(10) . . . . ?
C11 C7 C8 O15 -109.0(11) . . . . ?
O14 C7 C9 C10 57.0(10) . . . . ?
C8 C7 C9 C10 -58.8(10) . . . . ?
C11 C7 C9 C10 -178.9(8) . . . . ?
C7 C9 C10 O18 59.1(11) . . . . ?
C7 C9 C10 O17 -122.4(10) . . . . ?
O14 C7 C11 C12 63.4(11) . . . . ?
C9 C7 C11 C12 -59.7(11) . . . . ?
C8 C7 C11 C12 178.2(8) . . . . ?
C7 C11 C12 O20 131.8(11) . . . . ?
C7 C11 C12 O19 -48.5(14) . . . . ?

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
_geom_hbond_site_symmetry_A
O7 H7 O12 0.91 2.06 2.857(10) 145.4 4_455
O14 H14 O19 0.94 2.03 2.801(10) 137.9 .
O14 H14 O20 0.94 2.22 2.920(9) 130.8 4_565
O21 H21A O11 0.98 1.81 2.771(10) 165.4 .
O21 H21B O25 0.83 2.34 3.117(12) 154.7 3_745
O22 H22A O25 0.90 1.86 2.723(11) 160.2 .
O22 H22B O11 0.91 1.83 2.720(11) 164.5 3_655
O23 H23A O18 0.81 1.99 2.787(11) 168.6 .
O23 H23B O24 0.87 1.76 2.633(10) 174.3 .
O24 H24A O10 0.92 1.98 2.898(10) 172.4 1_565
O24 H24B O25 0.99 2.27 2.830(11) 114.5 .

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 292338'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H13 Na O12 U'
_chemical_formula_weight         538.18

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'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.8259(6)
_cell_length_b                   10.0351(5)
_cell_length_c                   16.9494(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1331.10(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26091
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      25.68

_exptl_crystal_description       platelet
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    12.286
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_T_max  0.259
_exptl_absorpt_process_details   'program SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_special_details           'crystal-to-detector distance 40 mm'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two \f and four \w scans with 2\% steps'
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            26091
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         25.68
_reflns_number_total             2522
_reflns_number_gt                2497
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'

_refine_special_details          
;
Structure solved by direct methods and subsequent Fourier-difference
synthesis. All non-hydrogen atoms were refined with anisotropic
displacement parameters. The H atoms of the water molecules, being
likely disordered over several positions suitable for H bonding, were
not found. All other H atoms were introduced at calculated positions
and were treated as riding atoms with an isotropic displacement
parameter equal to 1.2 times that of the parent atom.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+20.3665P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_number_reflns         2522
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.018
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.342

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
_atom_site_disorder_assembly
_atom_site_disorder_group
U U 0.44593(5) 1.01769(4) 0.57038(2) 0.01668(13) Uani 1 1 d . . .
Na Na -0.0514(7) 0.9551(5) 0.6788(3) 0.0341(11) Uani 1 1 d . . .
O1 O 0.2810(9) 1.0027(8) 0.6425(4) 0.0202(16) Uani 1 1 d . . .
O2 O 0.6064(9) 1.0353(9) 0.4980(5) 0.0220(18) Uani 1 1 d . . .
O3 O 0.2369(11) 1.1098(9) 0.4747(5) 0.0216(19) Uani 1 1 d . . .
O4 O 0.2750(12) 0.8924(8) 0.4730(5) 0.0229(19) Uani 1 1 d . . .
O5 O 0.1483(11) 0.6180(8) 0.3489(5) 0.0182(17) Uani 1 1 d . . .
O6 O -0.0346(12) 0.7243(7) 0.4224(5) 0.0240(18) Uani 1 1 d . . .
O7 O -0.0803(12) 1.2366(8) 0.4165(5) 0.0213(18) Uani 1 1 d . . .
O8 O 0.1059(10) 1.3388(8) 0.3416(5) 0.0192(19) Uani 1 1 d . . .
O9 O 0.0396(14) 0.7724(9) 0.6006(5) 0.031(2) Uani 1 1 d . . .
O10 O -0.0268(16) 0.8460(11) 0.8033(7) 0.048(3) Uani 1 1 d . . .
O11 O -0.1708(13) 1.0933(11) 0.7795(6) 0.038(2) Uani 1 1 d . . .
O12 O -0.0463(13) 1.1376(9) 0.5874(5) 0.034(2) Uani 1 1 d . . .
C1 C 0.0803(13) 0.9794(10) 0.3752(6) 0.015(2) Uani 1 1 d . . .
H1 H -0.0345 0.9681 0.3973 0.018 Uiso 1 1 calc R . .
C2 C 0.2053(12) 0.9950(11) 0.4443(6) 0.018(2) Uani 1 1 d . . .
C3 C 0.1239(16) 0.8537(13) 0.3290(7) 0.021(3) Uani 1 1 d . . .
H3A H 0.0620 0.8556 0.2794 0.025 Uiso 1 1 calc R . .
H3B H 0.2449 0.8551 0.3166 0.025 Uiso 1 1 calc R . .
C4 C 0.0840(16) 0.7262(12) 0.3701(7) 0.020(3) Uani 1 1 d . . .
C5 C 0.0778(19) 1.1017(11) 0.3233(7) 0.024(3) Uani 1 1 d . . .
H5A H -0.0036 1.0871 0.2811 0.029 Uiso 1 1 calc R . .
H5B H 0.1897 1.1117 0.2994 0.029 Uiso 1 1 calc R . .
C6 C 0.0322(17) 1.2311(11) 0.3647(7) 0.021(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U 0.01998(19) 0.01192(18) 0.01815(19) 0.00113(14) -0.00146(17) -0.00151(15)
Na 0.035(3) 0.038(3) 0.030(2) -0.004(2) -0.002(2) -0.005(3)
O1 0.022(4) 0.018(4) 0.021(4) 0.002(3) 0.001(3) -0.003(3)
O2 0.014(3) 0.026(5) 0.026(4) 0.000(4) 0.003(3) 0.001(3)
O3 0.024(4) 0.017(4) 0.024(4) -0.002(3) -0.001(4) 0.003(3)
O4 0.035(5) 0.017(4) 0.016(4) -0.001(3) -0.004(4) -0.005(4)
O5 0.022(4) 0.015(4) 0.017(4) 0.000(3) 0.009(4) -0.004(3)
O6 0.028(5) 0.018(4) 0.026(4) 0.000(3) 0.009(5) -0.003(3)
O7 0.027(5) 0.022(4) 0.015(4) 0.003(3) 0.005(4) 0.006(3)
O8 0.023(5) 0.013(4) 0.022(4) -0.001(3) -0.001(3) 0.002(3)
O9 0.030(5) 0.035(5) 0.027(4) -0.002(3) 0.001(4) -0.010(5)
O10 0.055(7) 0.046(6) 0.045(6) 0.006(5) 0.007(6) 0.009(6)
O11 0.031(5) 0.052(7) 0.029(5) -0.008(5) -0.007(5) -0.002(5)
O12 0.030(5) 0.041(5) 0.032(5) 0.007(4) -0.002(5) 0.014(5)
C1 0.017(3) 0.012(3) 0.017(3) 0.002(2) 0.002(2) 0.002(3)
C2 0.017(5) 0.017(6) 0.019(5) -0.005(4) -0.004(4) -0.002(4)
C3 0.022(6) 0.031(7) 0.010(5) -0.001(5) -0.003(4) -0.004(5)
C4 0.016(7) 0.023(6) 0.020(6) -0.002(4) -0.006(5) -0.002(5)
C5 0.041(8) 0.015(6) 0.016(5) -0.004(4) 0.002(6) -0.004(6)
C6 0.027(7) 0.022(6) 0.013(5) -0.003(4) -0.011(6) 0.005(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U O2 1.765(8) . ?
U O1 1.784(7) . ?
U O8 2.423(8) 4_576 ?
U O6 2.437(7) 4_566 ?
U O4 2.469(8) . ?
U O3 2.482(9) . ?
U O7 2.484(8) 4_576 ?
U O5 2.496(8) 4_566 ?
Na O9 2.371(10) . ?
Na O10 2.386(12) . ?
Na O11 2.390(11) . ?
Na O12 2.399(10) . ?
Na O5 2.506(10) 4_466 ?
Na O1 2.715(9) . ?
O3 C2 1.286(14) . ?
O3 O12 2.939(13) . ?
O4 C2 1.263(14) . ?
O4 O9 3.086(13) . ?
O5 C4 1.249(15) . ?
O5 U 2.496(8) 4_466 ?
O5 Na 2.506(10) 4_566 ?
O6 C4 1.283(16) . ?
O6 U 2.437(7) 4_466 ?
O7 C6 1.245(16) . ?
O7 U 2.484(8) 4_476 ?
O7 O12 3.073(11) . ?
O8 C6 1.285(15) . ?
O8 U 2.423(8) 4_476 ?
O9 O11 2.901(13) 3_546 ?
O9 O4 2.929(13) 4_466 ?
O10 O11 2.755(15) . ?
O10 O12 2.852(14) 3_546 ?
O11 O8 2.781(13) 4_476 ?
O12 O8 2.986(13) 4_476 ?
C1 C5 1.510(15) . ?
C1 C3 1.525(16) . ?
C1 C2 1.534(13) . ?
C3 C4 1.491(17) . ?
C5 C6 1.519(15) . ?

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
_geom_angle_publ_flag
O2 U O1 178.7(4) . . ?
O2 U O8 90.1(3) . 4_576 ?
O1 U O8 90.1(3) . 4_576 ?
O2 U O6 95.2(4) . 4_566 ?
O1 U O6 85.8(3) . 4_566 ?
O8 U O6 122.0(3) 4_576 4_566 ?
O2 U O4 88.4(3) . . ?
O1 U O4 91.3(3) . . ?
O8 U O4 174.1(3) 4_576 . ?
O6 U O4 63.9(3) 4_566 . ?
O2 U O3 88.7(3) . . ?
O1 U O3 90.1(3) . . ?
O8 U O3 121.4(3) 4_576 . ?
O6 U O3 116.4(3) 4_566 . ?
O4 U O3 52.8(3) . . ?
O2 U O7 91.2(4) . 4_576 ?
O1 U O7 87.9(3) . 4_576 ?
O8 U O7 53.0(3) 4_576 4_576 ?
O6 U O7 171.9(3) 4_566 4_576 ?
O4 U O7 121.4(3) . 4_576 ?
O3 U O7 68.6(3) . 4_576 ?
O2 U O5 89.1(3) . 4_566 ?
O1 U O5 92.2(3) . 4_566 ?
O8 U O5 70.1(3) 4_576 4_566 ?
O6 U O5 52.3(3) 4_566 4_566 ?
O4 U O5 115.6(3) . 4_566 ?
O3 U O5 168.3(2) . 4_566 ?
O7 U O5 123.0(3) 4_576 4_566 ?
O9 Na O10 96.6(4) . . ?
O9 Na O11 164.8(4) . . ?
O10 Na O11 70.5(4) . . ?
O9 Na O12 103.0(4) . . ?
O10 Na O12 157.0(4) . . ?
O11 Na O12 91.4(4) . . ?
O9 Na O5 87.2(3) . 4_466 ?
O10 Na O5 96.2(4) . 4_466 ?
O11 Na O5 86.4(4) . 4_466 ?
O12 Na O5 96.8(4) . 4_466 ?
O9 Na O1 73.8(3) . . ?
O10 Na O1 101.8(4) . . ?
O11 Na O1 115.7(4) . . ?
O12 Na O1 72.7(3) . . ?
O5 Na O1 155.1(3) 4_466 . ?
U O1 Na 149.7(4) . . ?
C2 O3 U 93.1(6) . . ?
C2 O4 U 94.4(6) . . ?
C4 O5 U 93.5(7) . 4_466 ?
C4 O5 Na 133.3(8) . 4_566 ?
U O5 Na 122.5(3) 4_466 4_566 ?
C4 O6 U 95.4(7) . 4_466 ?
C6 O7 U 92.8(7) . 4_476 ?
C6 O8 U 94.6(7) . 4_476 ?
C5 C1 C3 112.1(8) . . ?
C5 C1 C2 111.8(9) . . ?
C3 C1 C2 109.5(9) . . ?
O4 C2 O3 119.6(9) . . ?
O4 C2 C1 119.1(9) . . ?
O3 C2 C1 121.3(10) . . ?
C4 C3 C1 115.0(10) . . ?
O5 C4 O6 118.5(11) . . ?
O5 C4 C3 121.8(11) . . ?
O6 C4 C3 119.1(11) . . ?
C1 C5 C6 115.4(9) . . ?
O7 C6 O8 119.7(10) . . ?
O7 C6 C5 122.0(11) . . ?
O8 C6 C5 118.2(11) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 O4 -151.4(10) . . . . ?
C3 C1 C2 O4 -26.6(13) . . . . ?
C5 C1 C2 O3 30.3(14) . . . . ?
C3 C1 C2 O3 155.2(10) . . . . ?
C5 C1 C3 C4 -164.4(10) . . . . ?
C2 C1 C3 C4 71.0(12) . . . . ?
C1 C3 C4 O5 -162.6(10) . . . . ?
C1 C3 C4 O6 26.1(16) . . . . ?
C3 C1 C5 C6 179.0(10) . . . . ?
C2 C1 C5 C6 -57.7(14) . . . . ?
C1 C5 C6 O7 -39.2(17) . . . . ?
C1 C5 C6 O8 144.9(11) . . . . ?