# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U2en
_database_code_depnum_ccdc_archive 'CCDC 1031409'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_date             2014-03-28T08:13:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H14 O20 U2, C2 H10 N2, 3(H2 O)'
_chemical_formula_sum            'C14 H30 N2 O23 U2'
_chemical_formula_weight         1070.46

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2109(8)
_cell_length_b                   9.9970(13)
_cell_length_c                   11.3778(15)
_cell_angle_alpha                97.9088(37)
_cell_angle_beta                 93.7875(37)
_cell_angle_gamma                104.2937(36)
_cell_volume                     674.38(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9940
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      30.42

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blade
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_F_000             496
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.4793
_exptl_absorpt_correction_T_max  0.7461
_shelx_estimated_absorpt_T_min   0.176
_shelx_estimated_absorpt_T_max   0.794

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_number            16340
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             3222
_reflns_number_gt                3066
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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     
'w=1/[σ²(Fo²)+(0.0324P)²+1.1047P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3222
_refine_ls_number_parameters     230
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.023
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0561
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.377
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.134

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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_
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.13730(2) 0.69535(2) 0.56818(2) 0.02687(6) Uani 1 d . .
O1 O 0.1024(5) 0.4594(3) 0.5923(2) 0.0306(6) Uani 1 d . .
O2 O -0.0909(6) 0.7055(4) 0.6537(3) 0.0391(7) Uani 1 d . .
O3 O 0.6223(5) 0.6799(3) 0.8722(3) 0.0374(7) Uani 1 d . .
O4 O 0.3702(6) 0.6958(4) 0.4857(3) 0.0397(7) Uani 1 d . .
O5 O 0.3107(5) 0.9421(3) 0.6253(3) 0.0394(7) Uani 1 d . .
O6 O 0.3608(6) 0.7081(3) 0.7447(3) 0.0391(7) Uani 1 d . .
O7 O -0.0250(5) 0.8120(3) 0.4322(3) 0.0369(7) Uani 1 d . .
O8 O 0.2409(6) 0.4549(4) 0.9724(3) 0.0422(7) Uani 1 d . .
H8 H 0.2753 0.4156 1.0278 0.063 Uiso 1 calc . .
O9 O -0.2561(6) 0.8111(3) 0.2764(3) 0.0447(8) Uani 1 d . .
O10 O -0.0320(7) 0.2606(4) 0.9274(4) 0.0614(11) Uani 1 d . .
O11 O 0.7472(6) 0.9654(4) 0.6520(3) 0.0454(8) Uani 1 d . .
C1 C -0.1579(7) 0.7495(4) 0.3399(4) 0.0314(8) Uani 1 d . .
C2 C 0.4723(7) 0.6317(4) 0.7873(4) 0.0309(8) Uani 1 d . .
C3 C 0.1774(7) 0.4081(4) 0.6927(3) 0.0277(7) Uani 1 d . .
C4 C 0.0709(7) 0.3704(4) 0.9031(4) 0.0312(8) Uani 1 d . .
C5 C 0.4255(7) 0.4803(4) 0.7328(4) 0.0304(8) Uani 1 d . .
H5A H 0.4802 0.4296 0.7912 0.037 Uiso 1 calc . .
H5B H 0.5104 0.4733 0.6636 0.037 Uiso 1 calc . .
C6 C 0.0185(7) 0.4254(4) 0.7906(4) 0.0314(8) Uani 1 d . .
H6A H 0.0255 0.525 0.8114 0.038 Uiso 1 calc . .
H6B H -0.135 0.3769 0.7574 0.038 Uiso 1 calc . .
O12 O 0.0504(14) 0.0596(8) 1.1153(7) 0.0523(17) Uani 0.5 d A 1
H12A H 0.11(2) 0.159(3) 1.132(12) 0.079 Uiso 0.5 d B 1
H12B H 0.12(2) 0.015(11) 1.053(9) 0.079 Uiso 0.5 d C 1
C7 C 0.439(2) 0.0100(15) 0.9437(12) 0.036(3) Uani 0.5 d D 1
H7A H 0.4872 -0.0394 0.874 0.044 Uiso 0.5 calc D 1
H7B H 0.2777 -0.0284 0.944 0.044 Uiso 0.5 calc D 1
N1 N 0.4878(13) 0.1615(8) 0.9369(7) 0.0380(16) Uani 0.5 d D 1
H1A H 0.4427 0.2063 1.0009 0.057 Uiso 0.5 calc D 1
H1B H 0.4147 0.1741 0.87 0.057 Uiso 0.5 calc D 1
H1C H 0.6357 0.196 0.9355 0.057 Uiso 0.5 calc D 1
C8 C 0.536(2) 0.0231(16) 0.9421(13) 0.042(3) Uani 0.5 d E 2
H8A H 0.4153 -0.017 0.8775 0.051 Uiso 0.5 calc E 2
H8B H 0.5705 0.1252 0.95 0.051 Uiso 0.5 calc E 2
N2 N 0.2629(15) 0.0255(8) 1.0854(7) 0.0425(18) Uani 0.5 d F 2
H2A H 0.2161 -0.0027 1.1533 0.064 Uiso 0.5 calc F 2
H2B H 0.1537 -0.0107 1.0251 0.064 Uiso 0.5 calc F 2
H2C H 0.297 0.1195 1.0944 0.064 Uiso 0.5 calc F 2
H5C H 0.229(10) 1.011(5) 0.635(6) 0.064 Uiso 1 d . .
H5D H 0.468(3) 0.966(7) 0.633(6) 0.064 Uiso 1 d . .
H11A H 0.800(11) 0.884(5) 0.634(6) 0.064 Uiso 1 d . .
H11B H 0.816(6) 1.016(6) 0.593(4) 0.064 Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O4 1.775(3) . ?
U1 O2 1.786(3) . ?
U1 O6 2.335(3) . ?
U1 O1 2.370(3) . ?
U1 O7 2.375(3) . ?
U1 O5 2.413(3) . ?
O1 C3 1.412(4) . ?
O3 C2 1.251(5) . ?
O5 H5C 0.95(2) . ?
O5 H5D 0.943(19) . ?
O6 C2 1.271(5) . ?
O7 C1 1.275(5) . ?
O8 C4 1.310(5) . ?
O8 H8 0.83 . ?
O9 C1 1.234(5) . ?
O10 C4 1.204(6) . ?
O11 H11A 0.96(2) . ?
O11 H11B 0.96(2) . ?
C1 C3 1.540(5) 2_566 ?
C2 C5 1.503(6) . ?
C3 C5 1.540(5) . ?
C3 C6 1.557(6) . ?
C4 C6 1.508(5) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
O12 H12A 0.96(2) . ?
O12 H12B 0.96(2) . ?
C7 N1 1.483(16) . ?
C7 C7 1.51(3) 2_657 ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
N1 H1A 0.9 . ?
N1 H1B 0.9 . ?
N1 H1C 0.9 . ?
C8 N2 1.485(16) 2_657 ?
C8 C8 1.51(3) 2_657 ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
N2 H2A 0.9 . ?
N2 H2B 0.9 . ?
N2 H2C 0.9 . ?

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
O4 U1 O2 176.72(14) . . ?
O4 U1 O6 90.19(14) . . ?
O2 U1 O6 89.13(14) . . ?
O4 U1 O1 91.12(13) . . ?
O2 U1 O1 91.80(13) . . ?
O6 U1 O1 75.18(10) . . ?
O4 U1 O7 92.46(14) . . ?
O2 U1 O7 86.48(14) . . ?
O6 U1 O7 148.84(11) . . ?
O1 U1 O7 135.74(10) . . ?
O4 U1 O5 84.65(14) . . ?
O2 U1 O5 92.08(14) . . ?
O6 U1 O5 76.25(11) . . ?
O1 U1 O5 151.09(10) . . ?
O7 U1 O5 73.11(11) . . ?
O1 U1 O5 139.00(10) 2_566 . ?
O4 U1 U1 90.76(11) . 2_566 ?
O2 U1 U1 92.49(11) . 2_566 ?
O6 U1 U1 109.96(8) . 2_566 ?
O1 U1 U1 34.78(6) . 2_566 ?
O7 U1 U1 101.04(7) . 2_566 ?
O1 U1 U1 34.60(6) 2_566 2_566 ?
O5 U1 U1 172.35(8) . 2_566 ?
C3 O1 U1 128.1(2) . . ?
C3 O1 U1 120.6(2) . 2_566 ?
U1 O1 U1 110.61(10) . 2_566 ?
U1 O5 H5C 123(4) . . ?
U1 O5 H5D 115(4) . . ?
H5C O5 H5D 122(6) . . ?
C2 O6 U1 136.2(3) . . ?
C1 O7 U1 123.9(3) . . ?
C4 O8 H8 109.5 . . ?
H11A O11 H11B 98(5) . . ?
O9 C1 O7 122.9(4) . . ?
O9 C1 C3 121.5(4) . 2_566 ?
O7 C1 C3 115.5(3) . 2_566 ?
O3 C2 O6 121.6(4) . . ?
O3 C2 C5 119.2(4) . . ?
O6 C2 C5 119.2(4) . . ?
O1 C3 C5 110.7(3) . . ?
O1 C3 C1 109.8(3) . 2_566 ?
C5 C3 C1 107.0(3) . 2_566 ?
O1 C3 C6 107.8(3) . . ?
C5 C3 C6 114.2(3) . . ?
C1 C3 C6 107.2(3) 2_566 . ?
O10 C4 O8 123.2(4) . . ?
O10 C4 C6 123.9(4) . . ?
O8 C4 C6 112.9(4) . . ?
C2 C5 C3 114.7(3) . . ?
C2 C5 H5A 108.6 . . ?
C3 C5 H5A 108.6 . . ?
C2 C5 H5B 108.6 . . ?
C3 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C4 C6 C3 114.6(3) . . ?
C4 C6 H6A 108.6 . . ?
C3 C6 H6A 108.6 . . ?
C4 C6 H6B 108.6 . . ?
C3 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
H12A O12 H12B 114(5) . . ?
N1 C7 C7 109.1(13) . 2_657 ?
N1 C7 H7A 109.9 . . ?
C7 C7 H7A 109.9 2_657 . ?
N1 C7 H7B 109.9 . . ?
C7 C7 H7B 109.9 2_657 . ?
H7A C7 H7B 108.3 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N2 C8 C8 108.3(15) 2_657 2_657 ?
N2 C8 H8A 110 2_657 . ?
C8 C8 H8A 110 2_657 . ?
N2 C8 H8B 110 2_657 . ?
C8 C8 H8B 110 2_657 . ?
H8A C8 H8B 108.4 . . ?
C8 N2 H2A 109.5 2_657 . ?
C8 N2 H2B 109.5 2_657 . ?
H2A N2 H2B 109.5 . . ?
C8 N2 H2C 109.5 2_657 . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?


_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U2pip
_database_code_depnum_ccdc_archive 'CCDC 1031410'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_date             2014-03-28T08:11:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H14 O20 U2, C4 H12 N2, 4(H2 O)'
_chemical_formula_sum            'C16 H34 N2 O24 U2'
_chemical_formula_weight         1114.51

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.3074(4)
_cell_length_b                   10.0063(6)
_cell_length_c                   11.9920(7)
_cell_angle_alpha                94.6846(18)
_cell_angle_beta                 98.8324(18)
_cell_angle_gamma                104.5031(17)
_cell_volume                     718.32(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.45

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blocky
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    11.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.3955
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_number            14292
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.9
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             3280
_reflns_number_gt                3166
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0170P)²+5.5226P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3280
_refine_ls_number_parameters     220
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.373
_refine_diff_density_min         -1.87
_refine_diff_density_rms         0.16

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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_
_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 0.14661(3) 0.191844(17) 0.064123(15) 0.02234(7) Uani 1 1 d . . .
O1 O 0.1146(6) -0.0436(4) 0.0885(3) 0.0237(7) Uani 1 1 d . . .
O2 O -0.0680(7) 0.1967(4) 0.1442(4) 0.0345(9) Uani 1 1 d . . .
O3 O 0.3657(7) 0.1946(4) -0.0131(4) 0.0336(9) Uani 1 1 d . . .
O4 O 0.3860(7) 0.1989(4) 0.2350(3) 0.0345(9) Uani 1 1 d . . .
O5 O 0.3286(7) 0.4375(4) 0.1170(4) 0.0315(8) Uani 1 1 d D . .
O6 O 0.0280(7) -0.3142(4) 0.0659(3) 0.0335(9) Uani 1 1 d . . .
O7 O 0.2792(7) -0.3211(4) 0.2120(3) 0.0361(9) Uani 1 1 d . . .
O8 O 0.6571(7) 0.1650(4) 0.3599(3) 0.0311(8) Uani 1 1 d . . .
O9 O 0.2475(8) -0.0388(4) 0.4606(4) 0.0444(11) Uani 1 1 d D . .
O10 O 0.0367(8) -0.2534(4) 0.4059(4) 0.0454(11) Uani 1 1 d . . .
O11 O 0.7641(7) 0.4535(4) 0.1342(4) 0.0356(9) Uani 1 1 d D . .
O12 O 0.0203(7) 0.4164(5) 0.3482(4) 0.0373(9) Uani 1 1 d D . .
N1 N 0.3515(8) 0.5809(5) 0.5245(4) 0.0283(9) Uani 1 1 d . . .
H1A H 0.227 0.5361 0.4747 0.034 Uiso 1 1 calc R . .
H1B H 0.3228 0.6524 0.5645 0.034 Uiso 1 1 calc R . .
C1 C 0.1716(9) -0.2580(5) 0.1538(4) 0.0260(10) Uani 1 1 d . . .
C2 C 0.1047(8) -0.1361(5) 0.3867(4) 0.0254(10) Uani 1 1 d . . .
C3 C 0.1949(9) -0.1002(5) 0.1861(4) 0.0234(10) Uani 1 1 d . . .
C4 C 0.0417(9) -0.0850(6) 0.2746(4) 0.0263(10) Uani 1 1 d . . .
H4A H 0.0449 0.0123 0.289 0.032 Uiso 1 1 calc R . .
H4B H -0.1101 -0.1361 0.2413 0.032 Uiso 1 1 calc R . .
C5 C 0.4413(9) -0.0305(5) 0.2296(4) 0.0247(10) Uani 1 1 d . . .
H5A H 0.4958 -0.0827 0.287 0.03 Uiso 1 1 calc R . .
H5B H 0.5207 -0.0368 0.1671 0.03 Uiso 1 1 calc R . .
C6 C 0.4992(9) 0.1202(5) 0.2800(4) 0.0263(10) Uani 1 1 d . . .
C7 C 0.5321(9) 0.6350(5) 0.4617(5) 0.0290(11) Uani 1 1 d . . .
H7A H 0.6635 0.689 0.5148 0.035 Uiso 1 1 calc R . .
H7B H 0.4865 0.6957 0.4094 0.035 Uiso 1 1 calc R . .
C8 C 0.4135(9) 0.4837(6) 0.6034(4) 0.0276(10) Uani 1 1 d . . .
H8A H 0.2909 0.4475 0.6421 0.033 Uiso 1 1 calc R . .
H8B H 0.5416 0.5334 0.6605 0.033 Uiso 1 1 calc R . .
H5C H 0.278(12) 0.512(5) 0.147(6) 0.05 Uiso 1 1 d D . .
H5D H 0.480(5) 0.447(8) 0.113(7) 0.05 Uiso 1 1 d D . .
H9A H 0.279(12) -0.076(7) 0.530(4) 0.05 Uiso 1 1 d D . .
H11A H 0.749(12) 0.363(4) 0.097(6) 0.05 Uiso 1 1 d D . .
H11B H 0.854(11) 0.516(6) 0.094(6) 0.05 Uiso 1 1 d D . .
H12A H -0.037(12) 0.318(2) 0.341(6) 0.05 Uiso 1 1 d D . .
H12B H -0.030(12) 0.450(7) 0.279(4) 0.05 Uiso 1 1 d D . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O3 1.774(4) . ?
U1 O2 1.784(4) . ?
U1 O4 2.336(4) . ?
U1 O1 2.360(3) . ?
U1 O6 2.367(4) 2 ?
U1 O1 2.382(3) 2 ?
U1 O5 2.423(4) . ?
O1 C3 1.420(5) . ?
O4 C6 1.286(6) . ?
O5 H5C 0.95(2) . ?
O5 H5D 0.95(2) . ?
O6 C1 1.266(6) . ?
O7 C1 1.220(6) . ?
O8 C6 1.235(6) . ?
O9 C2 1.311(7) . ?
O9 H9A 0.95(2) . ?
O10 C2 1.199(7) . ?
O11 H11A 0.95(2) . ?
O11 H11B 0.95(2) . ?
O12 H12A 0.95(2) . ?
O12 H12B 0.96(2) . ?
N1 C7 1.476(7) . ?
N1 C8 1.491(7) . ?
N1 H1A 0.9 . ?
N1 H1B 0.9 . ?
C1 C3 1.560(7) . ?
C2 C4 1.509(7) . ?
C3 C5 1.524(7) . ?
C3 C4 1.564(7) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 C6 1.510(7) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C7 C8 1.508(7) 2_666 ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.97 . ?
C8 H8B 0.97 . ?

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
O3 U1 O2 177.51(18) . . ?
O3 U1 O4 90.86(18) . . ?
O2 U1 O4 88.33(18) . . ?
O3 U1 O1 90.94(16) . . ?
O2 U1 O1 91.13(16) . . ?
O4 U1 O1 75.16(12) . . ?
O3 U1 O6 92.60(18) . 2 ?
O2 U1 O6 86.87(17) . 2 ?
O4 U1 O6 148.28(13) . 2 ?
O1 U1 O6 136.23(12) . 2 ?
O3 U1 O1 90.70(16) . 2 ?
O2 U1 O1 91.31(16) . 2 ?
O4 U1 O1 144.90(12) . 2 ?
O1 U1 O1 69.75(13) . 2 ?
O6 U1 O1 66.60(12) 2 2 ?
O3 U1 O5 84.37(16) . . ?
O2 U1 O5 93.15(17) . . ?
O4 U1 O5 76.38(13) . . ?
O1 U1 O5 151.07(12) . . ?
O6 U1 O5 72.62(13) 2 . ?
O1 U1 O5 138.63(12) 2 . ?
O3 U1 U1 91.00(13) . 2 ?
O2 U1 U1 91.49(13) . 2 ?
O4 U1 U1 110.21(9) . 2 ?
O1 U1 U1 35.06(8) . 2 ?
O6 U1 U1 101.24(9) 2 2 ?
O1 U1 U1 34.69(8) 2 2 ?
O5 U1 U1 172.06(10) . 2 ?
C3 O1 U1 128.7(3) . . ?
C3 O1 U1 119.9(3) . 2 ?
U1 O1 U1 110.25(13) . 2 ?
C6 O4 U1 136.9(3) . . ?
U1 O5 H5C 132(5) . . ?
U1 O5 H5D 105(5) . . ?
H5C O5 H5D 122(7) . . ?
C1 O6 U1 124.9(3) . 2 ?
C2 O9 H9A 109(5) . . ?
H11A O11 H11B 105(6) . . ?
H12A O12 H12B 109(6) . . ?
C7 N1 C8 111.1(4) . . ?
C7 N1 H1A 109.4 . . ?
C8 N1 H1A 109.4 . . ?
C7 N1 H1B 109.4 . . ?
C8 N1 H1B 109.4 . . ?
H1A N1 H1B 108 . . ?
O7 C1 O6 123.8(5) . . ?
O7 C1 C3 121.7(4) . . ?
O6 C1 C3 114.5(4) . . ?
O10 C2 O9 123.3(5) . . ?
O10 C2 C4 124.1(5) . . ?
O9 C2 C4 112.6(4) . . ?
O1 C3 C5 110.9(4) . . ?
O1 C3 C1 109.4(4) . . ?
C5 C3 C1 107.1(4) . . ?
O1 C3 C4 106.6(4) . . ?
C5 C3 C4 114.1(4) . . ?
C1 C3 C4 108.6(4) . . ?
C2 C4 C3 114.8(4) . . ?
C2 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C2 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 C3 116.1(4) . . ?
C6 C5 H5A 108.3 . . ?
C3 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C3 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
O8 C6 O4 122.2(5) . . ?
O8 C6 C5 119.4(5) . . ?
O4 C6 C5 118.3(4) . . ?
N1 C7 C8 110.1(4) . 2_666 ?
N1 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 2_666 . ?
N1 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 2_666 . ?
H7A C7 H7B 108.1 . . ?
N1 C8 C7 110.2(4) . 2_666 ?
N1 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 2_666 . ?
N1 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 2_666 . ?
H8A C8 H8B 108.1 . . ?


# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U2pyr
_database_code_depnum_ccdc_archive 'CCDC 1031411'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_date             2014-03-28T08:12:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H14 O20 U2, 2(C5 H6 N), 2(H2 O)'
_chemical_formula_sum            'C22 H30 N2 O22 U2'
_chemical_formula_weight         1150.54

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7978(5)
_cell_length_b                   9.8815(8)
_cell_length_c                   11.7825(9)
_cell_angle_alpha                100.6621(23)
_cell_angle_beta                 99.5051(23)
_cell_angle_gamma                91.0417(22)
_cell_volume                     766.15(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.41

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blade
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.5532
_exptl_absorpt_correction_T_max  0.7455
_shelx_estimated_absorpt_T_min   0.25
_shelx_estimated_absorpt_T_max   0.483

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      210(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_number            19074
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.042
_diffrn_reflns_theta_max         27.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_number_total             3482
_reflns_number_gt                3305
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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     
'w=1/[σ²(Fo²)+(0.0166P)²+0.3105P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3482
_refine_ls_number_parameters     230
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.015
_refine_ls_R_factor_gt           0.0134
_refine_ls_wR_factor_ref         0.0327
_refine_ls_wR_factor_gt          0.0321
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.092

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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_
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.02937(2) 0.18957(2) 0.08770(2) 0.01688(3) Uani 1 d . .
O1 O 0.0905(2) -0.04343(16) 0.09731(13) 0.0179(3) Uani 1 d . .
O2 O 0.2709(3) 0.21910(19) 0.05551(16) 0.0276(4) Uani 1 d . .
O3 O 0.2585(3) -0.32043(18) 0.23635(15) 0.0262(4) Uani 1 d . .
O4 O 0.0263(3) 0.43537(17) 0.17766(16) 0.0274(4) Uani 1 d . .
O5 O -0.2085(3) 0.16911(18) 0.12714(16) 0.0274(4) Uani 1 d . .
O6 O 0.2182(3) 0.15051(18) 0.46272(15) 0.0300(4) Uani 1 d . .
O7 O 0.1802(3) 0.19311(18) 0.28386(15) 0.0268(4) Uani 1 d . .
O8 O 0.6958(3) -0.20119(19) 0.24567(17) 0.0311(4) Uani 1 d . .
O9 O 0.6052(3) -0.02690(18) 0.37220(16) 0.0280(4) Uani 1 d . .
H9B H 0.6801 -0.0626 0.4203 0.042 Uiso 1 calc . .
O10 O 0.1090(3) -0.30937(18) 0.05734(16) 0.0307(4) Uani 1 d . .
O11 O 0.6837(3) 0.5430(2) 0.08965(19) 0.0388(5) Uani 1 d . .
C1 C 0.1936(4) -0.2542(2) 0.1599(2) 0.0192(5) Uani 1 d . .
C2 C 0.4379(3) -0.0576(2) 0.1763(2) 0.0201(5) Uani 1 d . .
H2A H 0.4622 -0.0992 0.0979 0.024 Uiso 1 calc . .
H2B H 0.4549 0.0427 0.1847 0.024 Uiso 1 calc . .
C3 C 0.5918(4) -0.1042(2) 0.2659(2) 0.0209(5) Uani 1 d . .
C4 C 0.1903(4) 0.1095(2) 0.3539(2) 0.0208(5) Uani 1 d . .
C5 C 0.1621(4) -0.0429(2) 0.3065(2) 0.0184(5) Uani 1 d . .
H5A H 0.0214 -0.0701 0.3024 0.022 Uiso 1 calc . .
H5B H 0.241 -0.0907 0.3628 0.022 Uiso 1 calc . .
C6 C 0.2188(3) -0.0947(2) 0.18530(19) 0.0169(4) Uani 1 d . .
N1 N 0.7196(3) 0.5762(2) 0.4630(2) 0.0293(5) Uani 1 d . .
H1 H 0.7302 0.665 0.4879 0.035 Uiso 1 calc . .
C7 C 0.6383(4) 0.5275(3) 0.3513(2) 0.0306(6) Uani 1 d . .
H7 H 0.5929 0.5886 0.3014 0.037 Uiso 1 calc . .
C8 C 0.7849(4) 0.4947(3) 0.5378(2) 0.0325(6) Uani 1 d . .
H8 H 0.84 0.5329 0.616 0.039 Uiso 1 calc . .
C9 C 0.7710(5) 0.3541(3) 0.4998(3) 0.0382(7) Uani 1 d . .
H9A H 0.816 0.2948 0.5513 0.046 Uiso 1 calc . .
C10 C 0.6897(5) 0.3019(3) 0.3843(3) 0.0360(7) Uani 1 d . .
H10 H 0.6809 0.2061 0.3565 0.043 Uiso 1 calc . .
C11 C 0.6217(4) 0.3885(3) 0.3100(2) 0.0320(6) Uani 1 d . .
H11A H 0.5645 0.3529 0.2316 0.038 Uiso 1 calc . .
H4A H -0.094(3) 0.472(3) 0.149(3) 0.048 Uiso 1 d . .
H4B H 0.126(4) 0.503(3) 0.188(3) 0.048 Uiso 1 d . .
H11B H 0.675(5) 0.637(2) 0.115(3) 0.048 Uiso 1 d . .
H11C H 0.658(5) 0.524(3) 0.0101(16) 0.048 Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 1.7727(18) . ?
U1 O2 1.7762(18) . ?
U1 O10 2.3377(17) 2 ?
U1 O7 2.3623(17) . ?
U1 O1 2.3669(15) . ?
U1 O1 2.3889(15) 2 ?
U1 O4 2.4658(17) . ?
O1 C6 1.416(3) . ?
O1 U1 2.3889(15) 2 ?
O3 C1 1.237(3) . ?
O4 H4A 0.937(17) . ?
O4 H4B 0.920(18) . ?
O6 C4 1.253(3) . ?
O7 C4 1.266(3) . ?
O8 C3 1.212(3) . ?
O9 C3 1.330(3) . ?
O9 H9B 0.83 . ?
O10 C1 1.267(3) . ?
O11 H11B 0.926(18) . ?
O11 H11C 0.907(17) . ?
C1 C6 1.549(3) . ?
C2 C3 1.501(3) . ?
C2 C6 1.553(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C4 C5 1.503(3) . ?
C5 C6 1.539(3) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
N1 C8 1.329(4) . ?
N1 C7 1.336(4) . ?
N1 H1 0.87 . ?
C7 C11 1.366(4) . ?
C7 H7 0.94 . ?
C8 C9 1.375(4) . ?
C8 H8 0.94 . ?
C9 C10 1.380(4) . ?
C9 H9A 0.94 . ?
C10 C11 1.368(4) . ?
C10 H10 0.94 . ?
C11 H11A 0.94 . ?

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
O5 U1 O2 176.42(7) . . ?
O5 U1 O10 90.43(8) . 2 ?
O2 U1 O10 90.02(8) . 2 ?
O5 U1 O7 89.51(8) . . ?
O2 U1 O7 88.28(8) . . ?
O10 U1 O7 149.15(6) 2 . ?
O5 U1 O1 90.26(7) . . ?
O2 U1 O1 91.89(7) . . ?
O10 U1 O1 135.94(6) 2 . ?
O7 U1 O1 74.91(6) . . ?
O5 U1 O1 89.00(7) . 2 ?
O2 U1 O1 94.44(7) . 2 ?
O10 U1 O1 66.49(6) 2 2 ?
O7 U1 O1 144.34(6) . 2 ?
O1 U1 O1 69.47(6) . 2 ?
O5 U1 O4 87.09(7) . . ?
O2 U1 O4 89.68(8) . . ?
O10 U1 O4 71.59(6) 2 . ?
O7 U1 O4 77.60(6) . . ?
O1 U1 O4 152.40(6) . . ?
O1 U1 O4 137.86(6) 2 . ?
O5 U1 U1 89.55(6) . 2 ?
O2 U1 U1 93.86(6) . 2 ?
O10 U1 U1 101.04(4) 2 2 ?
O7 U1 U1 109.81(4) . 2 ?
O1 U1 U1 34.92(4) . 2 ?
O1 U1 U1 34.55(4) 2 2 ?
O4 U1 U1 171.85(4) . 2 ?
C6 O1 U1 127.76(13) . . ?
C6 O1 U1 120.12(13) . 2 ?
U1 O1 U1 110.53(6) . 2 ?
U1 O4 H4A 110(2) . . ?
U1 O4 H4B 128(2) . . ?
H4A O4 H4B 108(3) . . ?
C4 O7 U1 135.82(16) . . ?
C3 O9 H9B 109.5 . . ?
C1 O10 U1 125.20(15) . 2 ?
H11B O11 H11C 109(3) . . ?
O3 C1 O10 123.7(2) . . ?
O3 C1 C6 120.4(2) . . ?
O10 C1 C6 115.9(2) . . ?
C3 C2 C6 114.31(19) . . ?
C3 C2 H2A 108.7 . . ?
C6 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C6 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
O8 C3 O9 122.3(2) . . ?
O8 C3 C2 124.8(2) . . ?
O9 C3 C2 112.9(2) . . ?
O6 C4 O7 121.6(2) . . ?
O6 C4 C5 118.5(2) . . ?
O7 C4 C5 119.8(2) . . ?
C4 C5 C6 116.81(19) . . ?
C4 C5 H5A 108.1 . . ?
C6 C5 H5A 108.1 . . ?
C4 C5 H5B 108.1 . . ?
C6 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
O1 C6 C5 110.64(18) . . ?
O1 C6 C1 108.86(18) . . ?
C5 C6 C1 107.36(18) . . ?
O1 C6 C2 108.32(18) . . ?
C5 C6 C2 114.61(18) . . ?
C1 C6 C2 106.87(18) . . ?
C8 N1 C7 122.8(2) . . ?
C8 N1 H1 118.6 . . ?
C7 N1 H1 118.6 . . ?
N1 C7 C11 119.6(3) . . ?
N1 C7 H7 120.2 . . ?
C11 C7 H7 120.2 . . ?
N1 C8 C9 119.4(3) . . ?
N1 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C7 C11 C10 119.0(3) . . ?
C7 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?


_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U3
_database_code_depnum_ccdc_archive 'CCDC 1031412'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_U3                  
;
PROBLEM: Short Inter D...A Contact  O78    ..  O95     ..       2.52 Ang.  
RESPONSE: Due to disorder of interstitial water molecules
;
_vrf_PLAT601_U3                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        748 Ang3  
RESPONSE: Related to disordered interstitial water molecules not identified 
;
_vrf_PLAT971_U3                  
;
PROBLEM: Check Calcd Residual Density  0.69A From      U6       5.63 eA-3  
RESPONSE: The whole molecule rotates slightly ~5% of the time and due
          to the strong scattering power of U, we see this.  However, it
          was not possible to model this disorder for the entire molecue.
;
_vrf_PLAT972_U3                  
;
PROBLEM: Check Calcd Residual Density  0.78A From      U6      -3.70 eA-3  
RESPONSE: The whole molecule rotates slightly ~5% of the time and due
          to the strong scattering power of U, we see this.  However, it
          was not possible to model this disorder for the entire molecue.
;
_vrf_PLAT220_U3                  
;
PROBLEM: Large Non-Solvent Na     Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: Related to the disorder of the interstital region containing only 
          weak hydrogen bonds
;
# end Validation Reply Form

_audit_creation_date             2014-10-22T16:30:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C60 H96 N12 Na4 O94 U6'
_chemical_formula_weight         4009.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.9870(8)
_cell_length_b                   20.5879(8)
_cell_length_c                   21.1208(8)
_cell_angle_alpha                68.4670(13)
_cell_angle_beta                 64.4190(13)
_cell_angle_gamma                67.9600(13)
_cell_volume                     7044.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9646
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.12

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.89
_exptl_crystal_F_000             3776

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    6.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.0173
_exptl_absorpt_correction_T_max  0.0506

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_number            169407
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.286
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             39483
_reflns_number_gt                34170
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   const

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+40.5825P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         39483
_refine_ls_number_parameters     1625
_refine_ls_number_restraints     1867
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.03
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         5.883
_refine_diff_density_min         -4.314
_refine_diff_density_rms         0.176

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U -0.01055(2) 0.43116(2) 0.27755(2) 0.02061(4) Uani 1 d . .
U2 U -0.05553(2) 0.29824(2) 0.45972(2) 0.02168(4) Uani 1 d . .
U3 U -0.20367(2) 0.47098(2) 0.42325(2) 0.02509(4) Uani 1 d . .
U4 U -0.14152(2) 0.13666(2) 0.29760(2) 0.02094(4) Uani 1 d . .
U5 U -0.18837(2) 0.31083(2) 0.16143(2) 0.02378(4) Uani 1 d . .
U6 U -0.33373(2) 0.26917(2) 0.34673(2) 0.02617(4) Uani 1 d . .
Na1 Na 0.16969(15) 0.26722(13) -0.06842(12) 0.0385(5) Uani 1 d . .
Na2 Na -0.15417(11) 0.31963(10) 0.32808(10) 0.0237(4) Uani 1 d . .
Na3 Na 0.25758(14) 0.04467(13) 0.35142(13) 0.0378(5) Uani 1 d . .
Na4 Na 0.4597(2) 0.6102(2) 0.2412(2) 0.0726(10) Uani 1 d . .
O1 O 0.0444(2) 0.31814(17) 0.34447(17) 0.0218(6) Uani 1 d . .
O2 O -0.0802(2) 0.41122(18) 0.39502(18) 0.0235(6) Uani 1 d . .
O3 O -0.0281(2) 0.52442(18) 0.17455(18) 0.0247(7) Uani 1 d . .
O4 O -0.1019(2) 0.27188(18) 0.42013(18) 0.0244(7) Uani 1 d . .
O5 O -0.0594(2) 0.38460(18) 0.26116(18) 0.0241(7) Uani 1 d . .
O6 O -0.1774(2) 0.36976(19) 0.51905(18) 0.0267(7) Uani 1 d . .
O7 O -0.2219(2) 0.41517(19) 0.3872(2) 0.0284(7) Uani 1 d . .
O8 O 0.0473(2) 0.19387(18) 0.43690(19) 0.0252(7) Uani 1 d . .
O9 O -0.0077(2) 0.31663(19) 0.50377(19) 0.0273(7) Uani 1 d . .
O10 O 0.0434(2) 0.47800(19) 0.2869(2) 0.0279(7) Uani 1 d . .
O11 O 0.1611(2) 0.36095(19) 0.3767(2) 0.0293(8) Uani 1 d . .
O12 O 0.1007(2) 0.3806(2) 0.18903(19) 0.0286(7) Uani 1 d . .
O13 O -0.1039(2) 0.61376(19) 0.11953(19) 0.0298(8) Uani 1 d . .
O14 O -0.1280(2) 0.52357(18) 0.30429(18) 0.0250(7) Uani 1 d . .
O15 O -0.2957(2) 0.5660(2) 0.3761(2) 0.0328(8) Uani 1 d . .
O16 O 0.1477(2) 0.13432(18) 0.3614(2) 0.0279(7) Uani 1 d . .
O17 O -0.0373(2) 0.6602(2) 0.2159(2) 0.0326(8) Uani 1 d . .
O18 O 0.1825(2) 0.2429(2) 0.4285(2) 0.0305(8) Uani 1 d . .
O19 O -0.1089(2) 0.21665(19) 0.56854(19) 0.0301(7) Uani 1 d . .
O20 O -0.1932(2) 0.5299(2) 0.4615(2) 0.0320(8) Uani 1 d . .
O21 O -0.1241(2) 0.4112(2) 0.6287(2) 0.0334(8) Uani 1 d . .
O22 O -0.1005(2) 0.6597(2) 0.3325(2) 0.0333(8) Uani 1 d . .
O23 O -0.2459(3) 0.4716(2) 0.6446(2) 0.0350(8) Uani 1 d . .
O24 O -0.3532(2) 0.6421(2) 0.2981(2) 0.0381(9) Uani 1 d . .
O25 O -0.3140(2) 0.4548(2) 0.5291(2) 0.0356(9) Uani 1 d . .
O26 O -0.3697(3) 0.3971(2) 0.6406(2) 0.0390(9) Uani 1 d . .
O27 O -0.1926(3) 0.1549(2) 0.6493(3) 0.0473(11) Uani 1 d . .
O28 O 0.1794(4) 0.3015(3) 0.1251(2) 0.0664(18) Uani 1 d . .
O29 O -0.0910(2) 0.19882(18) 0.17413(18) 0.0239(6) Uani 1 d . .
O30 O -0.1606(2) 0.34205(19) 0.21282(19) 0.0269(7) Uani 1 d . .
O31 O -0.2624(2) 0.15244(18) 0.39245(18) 0.0244(7) Uani 1 d . .
O32 O -0.1932(2) 0.01841(19) 0.52991(19) 0.0260(7) Uani 1 d . .
O33 O -0.14104(19) 0.05439(18) 0.41108(18) 0.0237(6) Uani 1 d . .
O34 O -0.1166(2) 0.19681(18) 0.32273(19) 0.0241(7) Uani 1 d . .
O35 O -0.2327(2) 0.22526(19) 0.2581(2) 0.0278(7) Uani 1 d . .
O36 O 0.0597(2) 0.2697(2) 0.0314(2) 0.0307(8) Uani 1 d . .
O37 O -0.0665(2) 0.31456(19) 0.07275(19) 0.0266(7) Uani 1 d . .
O38 O -0.1608(2) 0.07236(19) 0.2729(2) 0.0288(7) Uani 1 d . .
O39 O -0.3190(2) 0.35484(19) 0.2311(2) 0.0317(8) Uani 1 d . .
O40 O -0.2577(2) -0.0243(2) 0.4354(2) 0.0296(7) Uani 1 d . .
O41 O -0.0103(2) 0.0754(2) 0.2626(2) 0.0288(7) Uani 1 d . .
O42 O -0.3990(2) 0.2437(2) 0.4718(2) 0.0314(8) Uani 1 d . .
O43 O -0.2145(2) 0.2852(2) 0.1037(2) 0.0341(8) Uani 1 d . .
O44 O -0.2774(2) 0.3064(2) 0.3645(2) 0.0311(8) Uani 1 d . .
O45 O -0.3959(2) 0.2334(2) 0.3350(2) 0.0352(8) Uani 1 d . .
O46 O -0.4275(2) 0.3812(2) 0.3506(2) 0.0390(9) Uani 1 d . .
O47 O -0.2205(2) 0.4327(2) 0.0973(2) 0.0381(9) Uani 1 d . .
O48 O -0.0452(3) 0.2004(2) 0.0003(2) 0.0443(11) Uani 1 d . .
O49 O -0.3650(3) 0.0372(2) 0.4103(3) 0.0428(10) Uani 1 d . .
O50 O -0.4694(3) 0.4976(2) 0.3029(3) 0.0470(11) Uani 1 d . .
O51 O 0.1144(3) 0.0618(3) 0.2211(3) 0.0655(17) Uani 1 d . .
O52 O -0.5081(3) 0.3870(3) 0.2552(3) 0.0592(14) Uani 1 d . .
O53 O -0.4118(3) 0.2311(4) 0.5836(3) 0.0647(17) Uani 1 d . .
O54 O -0.2737(3) 0.5509(2) 0.0762(3) 0.0603(15) Uani 1 d . .
O55 O -0.4376(5) 0.3476(4) 0.1527(4) 0.090(2) Uani 1 d . .
O56A O -0.0976(8) 0.1064(5) 0.0790(6) 0.056(2) Uani 0.5 d . .
O56B O -0.0434(8) 0.0863(5) 0.0446(6) 0.056(2) Uani 0.5 d . .
O58 O 0.2091(3) -0.0113(3) 0.3082(3) 0.0548(13) Uani 1 d . .
O59 O 0.3817(4) -0.0431(4) 0.3220(4) 0.0745(17) Uani 1 d . .
O60 O 0.0872(3) 0.2326(2) -0.1063(2) 0.0446(10) Uani 1 d . .
O61 O 0.2183(3) 0.3233(3) -0.0239(3) 0.0573(13) Uani 1 d . .
O62 O 0.2939(3) 0.2514(3) -0.1694(3) 0.0579(13) Uani 1 d . .
O63 O 0.2773(2) 0.1073(2) 0.4192(2) 0.0338(8) Uani 1 d . .
O64 O 0.2047(2) 0.4781(2) 0.2713(2) 0.0330(8) Uani 1 d . .
O65 O 0.2421(2) 0.3120(2) 0.5621(2) 0.0347(8) Uani 1 d . .
O66 O 0.0049(3) 0.7074(2) 0.3402(2) 0.0371(9) Uani 1 d . .
O67 O 0.4940(2) 0.1314(2) 0.4251(3) 0.0420(10) Uani 1 d . .
O68 O 0.3937(3) 0.5304(3) 0.2411(3) 0.0506(11) Uani 1 d . .
O69 O 0.3388(3) 0.2027(3) 0.6289(3) 0.0514(12) Uani 1 d . .
O70 O 0.4332(3) 0.2841(3) 0.5948(3) 0.0486(11) Uani 1 d . .
O71 O 0.4107(3) 0.0857(3) 0.5675(3) 0.0647(15) Uani 1 d . .
O72 O 0.0833(5) 0.0364(3) 0.8351(3) 0.082(2) Uani 1 d . .
O73 O 0.4277(3) 0.1061(4) 0.3517(4) 0.0695(17) Uani 1 d . .
O74 O 0.2356(4) 0.4371(4) 0.0673(4) 0.0780(19) Uani 1 d . .
O75 O 0.0971(4) 0.9148(3) 0.2697(4) 0.0768(19) Uani 1 d . .
O76 O 0.7096(5) 0.0086(5) 0.2774(5) 0.096(2) Uani 1 d . .
O77 O 0.1611(5) 0.1039(4) 0.8599(5) 0.110(3) Uani 1 d . .
O78 O -0.3269(5) 0.1617(5) 0.7708(5) 0.108(3) Uani 1 d . .
O79 O 0.3278(5) 0.1099(4) 0.2341(4) 0.097(2) Uani 1 d . .
O80 O 0.5061(5) -0.0304(5) 0.3384(5) 0.106(3) Uani 1 d . .
O81 O 0.3881(5) 0.7132(5) 0.1830(5) 0.109(3) Uani 1 d . .
O82A O 0.2404(11) 0.1528(9) -0.0149(11) 0.071(3) Uani 0.5 d . .
O82B O 0.2217(11) 0.1390(9) -0.0241(11) 0.071(3) Uani 0.5 d . .
O83 O 0.2432(6) 0.0795(6) 0.1095(6) 0.064(3) Uani 0.5 d . .
O84 O 0.3185(7) 0.4268(6) 0.1505(7) 0.146(4) Uani 1 d . .
O85 O 0.2948(6) 0.1425(8) 0.7725(5) 0.157(5) Uani 1 d . .
O86A O 0.5072(13) 0.6776(18) 0.2634(15) 0.099(5) Uani 0.5 d . .
O86B O 0.5347(13) 0.6775(18) 0.2361(15) 0.099(5) Uani 0.5 d . .
O87 O -0.5832(7) 0.3150(6) 0.1979(7) 0.147(4) Uani 1 d . .
O88A O 0.2939(9) 0.1802(8) 0.1147(8) 0.090(3) Uani 0.5 d . .
O88B O 0.2344(9) 0.1465(8) 0.1288(8) 0.090(3) Uani 0.5 d . .
O89 O 0.5648(6) 0.6279(5) 0.1082(6) 0.134(4) Uani 1 d . .
O90A O 0.3162(6) 0.6454(8) -0.0030(7) 0.075(3) Uani 0.5 d . .
O90B O 0.2754(8) 0.7304(10) 0.0211(7) 0.087(4) Uani 0.5 d . .
O91 O 0.3751(9) 0.5495(8) 0.1099(7) 0.185(6) Uani 1 d . .
O92 O -0.0608(11) 0.0696(8) 0.9329(7) 0.207(7) Uani 1 d . .
O93 O 0.6156(9) -0.0149(8) 0.2195(8) 0.085(4) Uani 0.5 d . .
O94 O 0.4352(9) 0.1771(9) 0.2127(7) 0.182(6) Uani 1 d . .
O95 O -0.4292(12) 0.1852(9) 0.7200(7) 0.232(9) Uani 1 d . .
O96 O 0.2615(12) 0.7480(11) 0.1429(11) 0.125(7) Uani 0.5 d . .
O97 O 0.3443(13) -0.0525(10) 0.1091(13) 0.191(14) Uani 0.5 d . .
C1 C -0.1665(3) 0.6529(3) 0.2643(3) 0.0273(9) Uani 1 d . .
H1A H -0.179 0.6927 0.2238 0.033 Uiso 1 calc . .
H1B H -0.211 0.6588 0.3093 0.033 Uiso 1 calc . .
C2 C 0.1823(3) 0.2808(3) 0.3078(3) 0.0239(9) Uani 1 d . .
H2A H 0.2269 0.2391 0.2964 0.029 Uiso 1 calc . .
H2B H 0.1909 0.3233 0.2666 0.029 Uiso 1 calc . .
C3 C -0.1528(3) 0.5800(3) 0.2503(2) 0.0236(9) Uani 1 d . .
C4 C 0.1116(3) 0.2547(3) 0.2489(3) 0.0275(10) Uani 1 d . .
H4A H 0.1496 0.2089 0.239 0.033 Uiso 1 calc . .
H4B H 0.0607 0.2507 0.2563 0.033 Uiso 1 calc . .
C5 C 0.1028(3) 0.1909(2) 0.3761(3) 0.0224(8) Uani 1 d . .
C6 C -0.0961(3) 0.6577(3) 0.2717(3) 0.0278(10) Uani 1 d . .
C7 C -0.0902(3) 0.5734(3) 0.1753(3) 0.0242(9) Uani 1 d . .
C8 C 0.1091(3) 0.2640(2) 0.3192(3) 0.0237(9) Uani 1 d . .
C9 C -0.2116(3) 0.3462(3) 0.6483(3) 0.0284(10) Uani 1 d . .
H9A H -0.2547 0.3383 0.6943 0.034 Uiso 1 calc . .
H9B H -0.1668 0.3044 0.6518 0.034 Uiso 1 calc . .
C10 C -0.2258(3) 0.5723(3) 0.2489(3) 0.0278(9) Uani 1 d . .
H10A H -0.2338 0.6025 0.2027 0.033 Uiso 1 calc . .
H10B H -0.2185 0.5214 0.251 0.033 Uiso 1 calc . .
C11 C -0.2341(3) 0.3494(3) 0.5855(3) 0.0262(9) Uani 1 d . .
C12 C 0.1750(3) 0.2960(3) 0.3761(3) 0.0250(9) Uani 1 d . .
C13 C -0.1917(3) 0.4147(3) 0.6388(3) 0.0284(10) Uani 1 d . .
C14 C -0.1777(3) 0.2115(3) 0.6046(3) 0.0305(10) Uani 1 d . .
C15 C -0.3123(3) 0.4043(3) 0.5875(3) 0.0299(10) Uani 1 d . .
C16 C 0.1322(3) 0.3164(3) 0.1829(3) 0.0322(11) Uani 1 d . .
C17 C -0.2437(3) 0.2758(3) 0.5941(3) 0.0316(10) Uani 1 d . .
H17A H -0.2905 0.2679 0.6361 0.038 Uiso 1 calc . .
H17B H -0.2522 0.2777 0.5505 0.038 Uiso 1 calc . .
C18 C -0.2967(3) 0.5946(3) 0.3115(3) 0.0301(10) Uani 1 d . .
C19 C -0.1979(3) 0.0567(2) 0.4694(3) 0.0217(8) Uani 1 d . .
C20 C -0.0139(3) 0.1901(3) 0.1282(3) 0.0244(9) Uani 1 d . .
C21 C -0.2747(3) 0.1123(2) 0.4650(3) 0.0228(8) Uani 1 d . .
C22 C -0.0039(3) 0.2624(3) 0.0719(3) 0.0247(9) Uani 1 d . .
C23 C -0.2957(3) 0.1620(3) 0.5147(3) 0.0278(10) Uani 1 d . .
H23A H -0.2939 0.1313 0.5629 0.033 Uiso 1 calc . .
H23B H -0.2564 0.1893 0.4941 0.033 Uiso 1 calc . .
C24 C 0.0386(3) 0.1734(3) 0.1718(3) 0.0306(10) Uani 1 d . .
H24A H 0.0898 0.1796 0.1373 0.037 Uiso 1 calc . .
H24B H 0.017 0.2092 0.2012 0.037 Uiso 1 calc . .
C25 C -0.3374(3) 0.0738(3) 0.4897(3) 0.0245(9) Uani 1 d . .
H25A H -0.3438 0.0439 0.5399 0.029 Uiso 1 calc . .
H25B H -0.3867 0.1104 0.4899 0.029 Uiso 1 calc . .
C26 C -0.3185(3) 0.0261(3) 0.4410(3) 0.0275(9) Uani 1 d . .
C27 C 0.0100(4) 0.1301(3) 0.0911(3) 0.0347(11) Uani 1 d . .
H27A H 0.0637 0.1261 0.0574 0.042 Uiso 1 calc . .
H27B H 0.0082 0.0836 0.1281 0.042 Uiso 1 calc . .
C28 C -0.3669(3) 0.4257(3) 0.2220(3) 0.0352(11) Uani 1 d . .
C29 C 0.0489(3) 0.0981(3) 0.2217(3) 0.0338(11) Uani 1 d . .
C30 C -0.3740(3) 0.2153(3) 0.5243(3) 0.0326(11) Uani 1 d . .
C31 C -0.3185(4) 0.4804(3) 0.1962(4) 0.0405(13) Uani 1 d . .
H31A H -0.3536 0.5281 0.2034 0.049 Uiso 1 calc . .
H31B H -0.2861 0.4641 0.2265 0.049 Uiso 1 calc . .
C32 C -0.4262(3) 0.4363(3) 0.2967(3) 0.0373(12) Uani 1 d . .
C33 C -0.2675(4) 0.4888(3) 0.1175(4) 0.0407(13) Uani 1 d . .
C34 C -0.4058(4) 0.4388(4) 0.1691(4) 0.0444(14) Uani 1 d . .
H34A H -0.3661 0.4338 0.1214 0.053 Uiso 1 calc . .
H34B H -0.4388 0.4889 0.163 0.053 Uiso 1 calc . .
C35 C -0.0414(6) 0.1434(3) 0.0493(4) 0.0538(18) Uani 1 d . .
C36 C -0.4545(4) 0.3864(4) 0.1941(5) 0.0553(16) Uani 1 d . .
N1 N 0.0093(2) 0.5658(2) 0.0004(2) 0.0237(8) Uani 1 d . .
H1C H -0.0288 0.5751 0.0421 0.028 Uiso 1 calc . .
H1D H 0.0342 0.6014 -0.0202 0.028 Uiso 1 calc . .
C37 C -0.0249(3) 0.5661(3) -0.0498(3) 0.0246(9) Uani 1 d . .
H37A H 0.0158 0.56 -0.0968 0.029 Uiso 1 calc . .
H37B H -0.0627 0.6131 -0.0586 0.029 Uiso 1 calc . .
C38 C 0.0645(3) 0.4947(3) 0.0177(3) 0.0245(9) Uani 1 d . .
H38A H 0.0847 0.4955 0.0526 0.029 Uiso 1 calc . .
H38B H 0.1083 0.4861 -0.027 0.029 Uiso 1 calc . .
N2 N 0.0401(2) 0.0520(2) 0.4856(2) 0.0217(7) Uani 1 d . .
H2C H 0.0881 0.0233 0.4835 0.026 Uiso 1 calc . .
H2D H 0.0404 0.0984 0.4777 0.026 Uiso 1 calc . .
C39 C 0.0199(3) 0.0465(3) 0.4277(3) 0.0238(9) Uani 1 d . .
H39A H 0.0591 0.0596 0.38 0.029 Uiso 1 calc . .
H39B H -0.0303 0.0809 0.427 0.029 Uiso 1 calc . .
C40 C 0.0157(3) -0.0296(3) 0.4411(3) 0.0240(9) Uani 1 d . .
H40A H -0.0003 -0.0318 0.4038 0.029 Uiso 1 calc . .
H40B H 0.0672 -0.0634 0.4372 0.029 Uiso 1 calc . .
N3 N 0.4426(3) 0.2816(2) 0.3804(3) 0.0300(9) Uani 1 d . .
H3A H 0.4715 0.235 0.3838 0.036 Uiso 1 calc . .
H3B H 0.468 0.3095 0.3386 0.036 Uiso 1 calc . .
N4 N 0.3102(3) 0.3931(2) 0.4323(2) 0.0294(9) Uani 1 d . .
H4C H 0.2849 0.4408 0.4249 0.035 Uiso 1 calc . .
H4D H 0.2811 0.3693 0.475 0.035 Uiso 1 calc . .
C41 C 0.4312(3) 0.3059(3) 0.4431(3) 0.0322(11) Uani 1 d . .
H41A H 0.4818 0.3003 0.445 0.039 Uiso 1 calc . .
H41B H 0.4036 0.2753 0.4885 0.039 Uiso 1 calc . .
C42 C 0.3857(3) 0.3841(3) 0.4373(3) 0.0311(10) Uani 1 d . .
H42A H 0.3771 0.399 0.4804 0.037 Uiso 1 calc . .
H42B H 0.4148 0.4152 0.3938 0.037 Uiso 1 calc . .
C43 C 0.3194(3) 0.3647(3) 0.3722(3) 0.0321(11) Uani 1 d . .
H43A H 0.3452 0.3946 0.3251 0.039 Uiso 1 calc . .
H43B H 0.2682 0.3683 0.3733 0.039 Uiso 1 calc . .
C44 C 0.3661(3) 0.2871(3) 0.3793(3) 0.0333(11) Uani 1 d . .
H44A H 0.3387 0.2562 0.4245 0.04 Uiso 1 calc . .
H44B H 0.3735 0.2701 0.3379 0.04 Uiso 1 calc . .
N5 N 0.1429(3) 0.0787(2) 0.6814(3) 0.0343(10) Uani 1 d . .
H5A H 0.181 0.0499 0.6525 0.041 Uiso 1 calc . .
H5B H 0.1378 0.0546 0.7283 0.041 Uiso 1 calc . .
N6 N 0.1008(3) 0.2014(2) 0.5717(2) 0.0295(9) Uani 1 d . .
H6A H 0.1087 0.2226 0.5238 0.035 Uiso 1 calc . .
H6B H 0.0626 0.233 0.5974 0.035 Uiso 1 calc . .
C45 C 0.0764(3) 0.1346(3) 0.5916(3) 0.0293(10) Uani 1 d . .
H45A H 0.1143 0.103 0.559 0.035 Uiso 1 calc . .
H45B H 0.0261 0.1474 0.5858 0.035 Uiso 1 calc . .
C46 C 0.0701(3) 0.0945(3) 0.6695(3) 0.0337(11) Uani 1 d . .
H46A H 0.0283 0.1242 0.7024 0.04 Uiso 1 calc . .
H46B H 0.0569 0.0486 0.6812 0.04 Uiso 1 calc . .
C47 C 0.1722(4) 0.1863(3) 0.5862(3) 0.0357(12) Uani 1 d . .
H47A H 0.1847 0.2324 0.575 0.043 Uiso 1 calc . .
H47B H 0.2153 0.1564 0.5543 0.043 Uiso 1 calc . .
C48 C 0.1634(4) 0.1471(3) 0.6644(3) 0.0395(13) Uani 1 d . .
H48A H 0.2121 0.1362 0.6726 0.047 Uiso 1 calc . .
H48B H 0.1227 0.178 0.6966 0.047 Uiso 1 calc . .
N7 N 0.0551(3) 0.4744(2) 0.4371(2) 0.0308(9) Uani 1 d . .
H7A H 0.0814 0.509 0.4138 0.037 Uiso 1 calc . .
H7B H 0.0756 0.4413 0.4102 0.037 Uiso 1 calc . .
C59 C 0.0632(4) 0.4381(3) 0.5103(3) 0.0322(11) Uani 1 d . .
H59A H 0.1182 0.4175 0.5049 0.039 Uiso 1 calc . .
H59B H 0.0377 0.398 0.5344 0.039 Uiso 1 calc . .
C60 C -0.0270(4) 0.5078(3) 0.4442(3) 0.0328(11) Uani 1 d . .
H60A H -0.0549 0.4696 0.4668 0.039 Uiso 1 calc . .
H60B H -0.0311 0.5322 0.3955 0.039 Uiso 1 calc . .
N8 N 0.5227(4) 0.4998(3) 0.5560(3) 0.0465(14) Uani 1 d . .
H8A H 0.5742 0.4939 0.5335 0.056 Uiso 1 calc . .
H8B H 0.5103 0.503 0.6017 0.056 Uiso 1 calc . .
C61 C 0.4803(5) 0.5682(4) 0.5150(4) 0.0520(18) Uani 1 d . .
H61A H 0.4243 0.5755 0.5409 0.062 Uiso 1 calc . .
H61B H 0.4948 0.6102 0.5128 0.062 Uiso 1 calc . .
C62 C 0.5011(5) 0.4364(4) 0.5589(4) 0.0531(18) Uani 1 d . .
H62A H 0.5294 0.3914 0.5849 0.064 Uiso 1 calc . .
H62B H 0.4454 0.4416 0.5856 0.064 Uiso 1 calc . .
N9 N 0.1144(3) 0.5981(3) 0.1997(3) 0.0358(10) Uani 1 d . .
H9C H 0.1289 0.5621 0.2357 0.043 Uiso 1 calc . .
H9D H 0.0622 0.6121 0.2151 0.043 Uiso 1 calc . .
N10 N 0.1460(4) 0.6948(3) 0.0576(3) 0.0533(15) Uani 1 d . .
H10C H 0.1271 0.7306 0.0241 0.064 Uiso 1 calc . .
H10D H 0.1982 0.6846 0.0386 0.064 Uiso 1 calc . .
C63 C 0.1438(4) 0.5709(3) 0.1342(3) 0.0374(12) Uani 1 d . .
H63A H 0.123 0.5296 0.1457 0.045 Uiso 1 calc . .
H63B H 0.2005 0.5534 0.1189 0.045 Uiso 1 calc . .
C64 C 0.1214(4) 0.6291(4) 0.0729(3) 0.0398(13) Uani 1 d . .
H64A H 0.1454 0.6105 0.0288 0.048 Uiso 1 calc . .
H64B H 0.065 0.6421 0.0856 0.048 Uiso 1 calc . .
C65 C 0.1448(5) 0.6603(4) 0.1837(4) 0.0512(18) Uani 1 d . .
H65A H 0.2016 0.645 0.1678 0.061 Uiso 1 calc . .
H65B H 0.1253 0.6778 0.2278 0.061 Uiso 1 calc . .
C66 C 0.1191(6) 0.7206(4) 0.1242(4) 0.061(2) Uani 1 d . .
H66A H 0.0623 0.7376 0.1415 0.074 Uiso 1 calc . .
H66B H 0.14 0.7618 0.1125 0.074 Uiso 1 calc . .
N11 N -0.2703(7) 0.1470(4) 0.1943(5) 0.118(4) Uani 1 d . .
H11A H -0.2536 0.1727 0.209 0.141 Uiso 1 calc . .
H11B H -0.2792 0.1073 0.2311 0.141 Uiso 1 calc . .
N12 N -0.3136(14) 0.1496(15) 0.0874(14) 0.305(12) Uani 1 d . .
H12A H -0.3294 0.132 0.064 0.366 Uiso 1 calc . .
H12B H -0.2984 0.1899 0.0563 0.366 Uiso 1 calc . .
C67 C -0.3460(10) 0.1926(9) 0.1850(11) 0.175(6) Uani 1 d . .
H67A H -0.3832 0.1978 0.2336 0.21 Uiso 1 calc . .
H67B H -0.3392 0.2414 0.1562 0.21 Uiso 1 calc . .
C68 C -0.2083(10) 0.1225(9) 0.1332(8) 0.165(6) Uani 1 d . .
H68A H -0.1663 0.0842 0.1483 0.197 Uiso 1 calc . .
H68B H -0.1874 0.163 0.0961 0.197 Uiso 1 calc . .
C69 C -0.3813(15) 0.1711(17) 0.1523(14) 0.254(12) Uani 1 d . .
H69A H -0.4221 0.2117 0.1374 0.304 Uiso 1 calc . .
H69B H -0.4031 0.1298 0.1854 0.304 Uiso 1 calc . .
C70 C -0.2458(14) 0.0941(13) 0.1056(15) 0.225(10) Uani 1 d . .
H70A H -0.2629 0.0518 0.1427 0.27 Uiso 1 calc . .
H70B H -0.2078 0.0775 0.0618 0.27 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O5 1.796(3) . ?
U1 O10 1.798(4) . ?
U1 O2 2.227(3) . ?
U1 O12 2.372(4) . ?
U1 O1 2.372(3) . ?
U1 O3 2.373(3) . ?
U1 O14 2.396(3) . ?
U1 U2 3.7724(3) . ?
U1 U3 3.7762(3) . ?
U1 Na2 3.893(2) . ?
U2 O9 1.795(3) . ?
U2 O4 1.798(3) . ?
U2 O2 2.215(3) . ?
U2 O19 2.374(4) . ?
U2 O8 2.380(3) . ?
U2 O6 2.388(4) . ?
U2 O1 2.401(3) . ?
U2 U3 3.7501(3) . ?
U2 Na2 3.872(2) . ?
U3 O20 1.796(4) . ?
U3 O7 1.796(4) . ?
U3 O2 2.225(4) . ?
U3 O15 2.378(4) . ?
U3 O6 2.390(3) . ?
U3 O25 2.391(4) . ?
U3 O14 2.392(3) . ?
U3 Na2 3.9109(19) . ?
U4 O38 1.799(4) . ?
U4 O34 1.799(3) . ?
U4 O35 2.246(3) . ?
U4 O41 2.354(4) . ?
U4 O33 2.375(3) . ?
U4 O31 2.380(3) . ?
U4 O29 2.388(3) . ?
U4 U6 3.7480(3) . ?
U4 U5 3.7738(3) . ?
U4 Na2 3.9488(19) . ?
U5 O30 1.789(4) . ?
U5 O43 1.807(4) . ?
U5 O35 2.242(3) . ?
U5 O37 2.355(4) . ?
U5 O47 2.365(4) . ?
U5 O39 2.386(4) . ?
U5 O29 2.409(3) . ?
U5 U6 3.7523(3) . ?
U5 Na2 3.941(2) . ?
U6 O44 1.794(4) . ?
U6 O45 1.800(4) . ?
U6 O35 2.238(4) . ?
U6 O42 2.341(4) . ?
U6 O46 2.367(4) . ?
U6 O31 2.378(3) . ?
U6 O39 2.402(4) . ?
U6 Na2 3.923(2) . ?
Na1 O36 2.296(4) . ?
Na1 O61 2.363(6) . ?
Na1 O82A 2.398(17) . ?
Na1 O13 2.401(4) 2_565 ?
Na1 O82B 2.427(17) . ?
Na1 O62 2.480(6) . ?
Na1 O60 2.510(6) . ?
Na2 O4 2.328(4) . ?
Na2 O44 2.334(4) . ?
Na2 O30 2.357(4) . ?
Na2 O5 2.362(4) . ?
Na2 O7 2.368(4) . ?
Na2 O34 2.384(4) . ?
Na3 O16 2.262(4) . ?
Na3 O58 2.340(6) . ?
Na3 O32 2.388(4) 2_556 ?
Na3 O79 2.425(7) . ?
Na3 O59 2.436(7) . ?
Na3 O63 2.468(5) . ?
Na4 O86A 2.21(3) . ?
Na4 O81 2.321(9) . ?
Na4 O86B 2.34(3) . ?
Na4 O26 2.353(6) 2_566 ?
Na4 O50 2.448(6) 1_655 ?
Na4 O68 2.464(7) . ?
Na4 O89 2.676(11) . ?
O1 C8 1.400(6) . ?
O3 C7 1.270(6) . ?
O6 C11 1.407(6) . ?
O8 C5 1.288(6) . ?
O11 C12 1.263(6) . ?
O12 C16 1.261(7) . ?
O13 C7 1.242(6) . ?
O13 Na1 2.401(4) 2_565 ?
O14 C3 1.408(6) . ?
O15 C18 1.277(6) . ?
O16 C5 1.225(6) . ?
O17 C6 1.256(7) . ?
O18 C12 1.255(6) . ?
O19 C14 1.277(7) . ?
O21 C13 1.252(7) . ?
O22 C6 1.264(6) . ?
O23 C13 1.265(7) . ?
O24 C18 1.247(7) . ?
O25 C15 1.293(6) . ?
O26 C15 1.222(7) . ?
O26 Na4 2.353(6) 2_566 ?
O27 C14 1.244(6) . ?
O28 C16 1.240(7) . ?
O29 C20 1.408(6) . ?
O31 C21 1.411(6) . ?
O32 C19 1.253(6) . ?
O32 Na3 2.388(4) 2_556 ?
O33 C19 1.267(6) . ?
O36 C22 1.217(6) . ?
O37 C22 1.306(6) . ?
O39 C28 1.410(6) . ?
O40 C26 1.259(6) . ?
O41 C29 1.266(7) . ?
O42 C30 1.267(7) . ?
O46 C32 1.278(7) . ?
O47 C33 1.264(8) . ?
O48 C35 1.250(7) . ?
O49 C26 1.263(7) . ?
O50 C32 1.249(7) . ?
O50 Na4 2.448(6) 1_455 ?
O51 C29 1.237(7) . ?
O52 C36 1.273(10) . ?
O53 C30 1.241(7) . ?
O54 C33 1.251(7) . ?
O55 C36 1.253(11) . ?
O56A O56B 1.038(16) . ?
O56A C35 1.384(14) . ?
O56B C35 1.232(11) . ?
O82A O82B 0.66(2) . ?
O83 O88B 1.51(2) . ?
O86A O86B 0.60(4) . ?
O88A O88B 1.47(2) . ?
O90A O90B 1.79(2) . ?
C1 C6 1.523(8) . ?
C1 C3 1.538(7) . ?
C2 C12 1.521(7) . ?
C2 C8 1.527(7) . ?
C3 C10 1.538(7) . ?
C3 C7 1.552(7) . ?
C4 C16 1.524(7) . ?
C4 C8 1.544(7) . ?
C5 C8 1.552(6) . ?
C9 C13 1.526(7) . ?
C9 C11 1.545(7) . ?
C10 C18 1.519(7) . ?
C11 C17 1.536(7) . ?
C11 C15 1.541(8) . ?
C14 C17 1.505(8) . ?
C19 C21 1.550(6) . ?
C20 C27 1.522(7) . ?
C20 C22 1.544(7) . ?
C20 C24 1.549(7) . ?
C21 C25 1.533(7) . ?
C21 C23 1.551(7) . ?
C23 C30 1.514(7) . ?
C24 C29 1.517(8) . ?
C25 C26 1.514(7) . ?
C27 C35 1.519(9) . ?
C28 C34 1.516(9) . ?
C28 C32 1.543(9) . ?
C28 C31 1.553(8) . ?
C31 C33 1.515(9) . ?
C34 C36 1.522(10) . ?
N1 C37 1.486(6) . ?
N1 C38 1.495(6) . ?
C37 C38 1.518(7) 2_565 ?
C38 C37 1.518(7) 2_565 ?
N2 C40 1.492(6) 2_556 ?
N2 C39 1.493(6) . ?
C39 C40 1.514(6) . ?
C40 N2 1.492(6) 2_556 ?
N3 C41 1.482(7) . ?
N3 C44 1.500(7) . ?
N4 C42 1.495(7) . ?
N4 C43 1.500(7) . ?
C41 C42 1.512(7) . ?
C43 C44 1.508(8) . ?
N5 C46 1.478(8) . ?
N5 C48 1.489(7) . ?
N6 C47 1.484(7) . ?
N6 C45 1.486(7) . ?
C45 C46 1.518(7) . ?
C47 C48 1.512(8) . ?
N7 C60 1.484(8) . ?
N7 C59 1.500(7) . ?
C59 C60 1.507(7) 2_566 ?
C60 C59 1.507(7) 2_566 ?
N8 C62 1.495(8) . ?
N8 C61 1.514(8) . ?
C61 C62 1.471(10) 2_666 ?
C62 C61 1.471(10) 2_666 ?
N9 C63 1.481(8) . ?
N9 C65 1.488(8) . ?
N10 C64 1.489(8) . ?
N10 C66 1.492(10) . ?
C63 C64 1.507(8) . ?
C65 C66 1.522(9) . ?
N11 C68 1.444(9) . ?
N11 C67 1.505(9) . ?
N12 C70 1.503(10) . ?
N12 C69 1.517(10) . ?
C67 C69 1.43(2) . ?
C68 C70 1.48(2) . ?

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
O5 U1 O10 175.57(16) . . ?
O5 U1 O2 91.64(14) . . ?
O10 U1 O2 92.74(15) . . ?
O5 U1 O12 85.96(14) . . ?
O10 U1 O12 90.11(16) . . ?
O2 U1 O12 143.85(12) . . ?
O5 U1 O1 87.76(14) . . ?
O10 U1 O1 93.26(14) . . ?
O2 U1 O1 68.04(12) . . ?
O12 U1 O1 75.83(12) . . ?
O5 U1 O3 87.72(14) . . ?
O10 U1 O3 89.74(14) . . ?
O2 U1 O3 133.51(12) . . ?
O12 U1 O3 82.49(12) . . ?
O1 U1 O3 158.11(12) . . ?
O5 U1 O14 88.80(14) . . ?
O10 U1 O14 93.50(15) . . ?
O2 U1 O14 67.43(12) . . ?
O12 U1 O14 148.32(12) . . ?
O1 U1 O14 135.19(11) . . ?
O3 U1 O14 66.08(11) . . ?
O5 U1 U2 81.50(11) . . ?
O10 U1 U2 101.94(11) . . ?
O2 U1 U2 31.79(8) . . ?
O12 U1 U2 112.68(9) . . ?
O1 U1 U2 38.04(8) . . ?
O3 U1 U2 160.51(9) . . ?
O14 U1 U2 97.33(8) . . ?
O5 U1 U3 80.70(11) . . ?
O10 U1 U3 103.42(12) . . ?
O2 U1 U3 31.97(9) . . ?
O12 U1 U3 165.39(9) . . ?
O1 U1 U3 97.61(8) . . ?
O3 U1 U3 102.77(8) . . ?
O14 U1 U3 37.91(8) . . ?
U2 U1 U3 59.576(5) . . ?
O5 U1 Na2 23.75(11) . . ?
O10 U1 Na2 160.56(12) . . ?
O2 U1 Na2 67.93(9) . . ?
O12 U1 Na2 104.28(10) . . ?
O1 U1 Na2 78.04(9) . . ?
O3 U1 Na2 104.85(9) . . ?
O14 U1 Na2 81.17(9) . . ?
U2 U1 Na2 60.66(3) . . ?
U3 U1 Na2 61.30(3) . . ?
O9 U2 O4 175.05(15) . . ?
O9 U2 O2 93.67(14) . . ?
O4 U2 O2 91.28(14) . . ?
O9 U2 O19 90.07(15) . . ?
O4 U2 O19 85.94(14) . . ?
O2 U2 O19 142.96(13) . . ?
O9 U2 O8 89.33(15) . . ?
O4 U2 O8 87.33(14) . . ?
O2 U2 O8 133.13(12) . . ?
O19 U2 O8 83.69(12) . . ?
O9 U2 O6 92.80(15) . . ?
O4 U2 O6 89.04(14) . . ?
O2 U2 O6 67.59(12) . . ?
O19 U2 O6 75.43(12) . . ?
O8 U2 O6 159.01(12) . . ?
O9 U2 O1 92.27(15) . . ?
O4 U2 O1 89.66(14) . . ?
O2 U2 O1 67.69(12) . . ?
O19 U2 O1 149.01(12) . . ?
O8 U2 O1 65.45(11) . . ?
O6 U2 O1 135.22(11) . . ?
O9 U2 U3 105.03(11) . . ?
O4 U2 U3 79.20(11) . . ?
O2 U2 U3 32.45(9) . . ?
O19 U2 U3 111.43(10) . . ?
O8 U2 U3 158.69(8) . . ?
O6 U2 U3 38.31(8) . . ?
O1 U2 U3 97.76(8) . . ?
O9 U2 U1 101.94(11) . . ?
O4 U2 U1 82.33(11) . . ?
O2 U2 U1 31.98(9) . . ?
O19 U2 U1 166.73(10) . . ?
O8 U2 U1 101.85(8) . . ?
O6 U2 U1 98.13(8) . . ?
O1 U2 U1 37.51(8) . . ?
U3 U2 U1 60.262(5) . . ?
O9 U2 Na2 161.81(11) . . ?
O4 U2 Na2 23.09(11) . . ?
O2 U2 Na2 68.44(9) . . ?
O19 U2 Na2 106.12(10) . . ?
O8 U2 Na2 100.45(9) . . ?
O6 U2 Na2 83.58(9) . . ?
O1 U2 Na2 78.19(9) . . ?
U3 U2 Na2 61.72(3) . . ?
U1 U2 Na2 61.21(3) . . ?
O20 U3 O7 175.64(18) . . ?
O20 U3 O2 93.63(16) . . ?
O7 U3 O2 90.71(15) . . ?
O20 U3 O15 91.32(16) . . ?
O7 U3 O15 85.42(15) . . ?
O2 U3 O15 143.60(12) . . ?
O20 U3 O6 90.77(15) . . ?
O7 U3 O6 90.52(14) . . ?
O2 U3 O6 67.40(12) . . ?
O15 U3 O6 148.61(13) . . ?
O20 U3 O25 86.79(17) . . ?
O7 U3 O25 89.94(16) . . ?
O2 U3 O25 133.23(13) . . ?
O15 U3 O25 83.03(13) . . ?
O6 U3 O25 65.83(13) . . ?
O20 U3 O14 91.66(15) . . ?
O7 U3 O14 90.38(14) . . ?
O2 U3 O14 67.52(12) . . ?
O15 U3 O14 76.31(12) . . ?
O6 U3 O14 134.93(12) . . ?
O25 U3 O14 159.24(13) . . ?
O20 U3 U2 103.84(13) . . ?
O7 U3 U2 79.68(12) . . ?
O2 U3 U2 32.30(8) . . ?
O15 U3 U2 164.05(10) . . ?
O6 U3 U2 38.26(9) . . ?
O25 U3 U2 102.49(9) . . ?
O14 U3 U2 97.98(8) . . ?
O20 U3 U1 103.00(13) . . ?
O7 U3 U1 80.94(12) . . ?
O2 U3 U1 32.00(8) . . ?
O15 U3 U1 112.00(9) . . ?
O6 U3 U1 97.99(9) . . ?
O25 U3 U1 161.49(9) . . ?
O14 U3 U1 37.97(8) . . ?
U2 U3 U1 60.162(5) . . ?
O20 U3 Na2 161.16(14) . . ?
O7 U3 Na2 23.19(12) . . ?
O2 U3 Na2 67.54(9) . . ?
O15 U3 Na2 103.48(10) . . ?
O6 U3 Na2 82.68(9) . . ?
O25 U3 Na2 106.29(11) . . ?
O14 U3 Na2 80.81(9) . . ?
U2 U3 Na2 60.68(3) . . ?
U1 U3 Na2 60.82(3) . . ?
O38 U4 O34 176.35(16) . . ?
O38 U4 O35 90.45(15) . . ?
O34 U4 O35 93.08(15) . . ?
O38 U4 O41 89.24(16) . . ?
O34 U4 O41 87.35(15) . . ?
O35 U4 O41 143.99(13) . . ?
O38 U4 O33 90.16(14) . . ?
O34 U4 O33 88.07(14) . . ?
O35 U4 O33 134.03(12) . . ?
O41 U4 O33 81.98(12) . . ?
O38 U4 O31 92.87(15) . . ?
O34 U4 O31 89.32(14) . . ?
O35 U4 O31 68.22(12) . . ?
O41 U4 O31 147.75(12) . . ?
O33 U4 O31 65.85(11) . . ?
O38 U4 O29 92.42(14) . . ?
O34 U4 O29 88.05(14) . . ?
O35 U4 O29 67.68(12) . . ?
O41 U4 O29 76.36(12) . . ?
O33 U4 O29 158.14(12) . . ?
O31 U4 O29 135.59(12) . . ?
O38 U4 U6 102.78(13) . . ?
O34 U4 U6 80.73(11) . . ?
O35 U4 U6 33.21(10) . . ?
O41 U4 U6 167.03(9) . . ?
O33 U4 U6 102.56(8) . . ?
O31 U4 U6 38.01(8) . . ?
O29 U4 U6 98.02(8) . . ?
O38 U4 U5 103.11(11) . . ?
O34 U4 U5 79.47(11) . . ?
O35 U4 U5 32.73(9) . . ?
O41 U4 U5 113.06(9) . . ?
O33 U4 U5 159.70(8) . . ?
O31 U4 U5 97.78(8) . . ?
O29 U4 U5 38.32(8) . . ?
U6 U4 U5 59.848(5) . . ?
O38 U4 Na2 161.29(12) . . ?
O34 U4 Na2 22.28(11) . . ?
O35 U4 Na2 70.84(10) . . ?
O41 U4 Na2 106.06(10) . . ?
O33 U4 Na2 102.38(9) . . ?
O31 U4 Na2 79.99(9) . . ?
O29 U4 Na2 81.13(9) . . ?
U6 U4 Na2 61.22(3) . . ?
U5 U4 Na2 61.31(3) . . ?
O30 U5 O43 175.51(17) . . ?
O30 U5 O35 91.91(15) . . ?
O43 U5 O35 92.55(16) . . ?
O30 U5 O37 86.53(15) . . ?
O43 U5 O37 90.77(16) . . ?
O35 U5 O37 133.30(13) . . ?
O30 U5 O47 87.20(16) . . ?
O43 U5 O47 88.87(17) . . ?
O35 U5 O47 144.57(14) . . ?
O37 U5 O47 82.03(13) . . ?
O30 U5 O39 88.33(15) . . ?
O43 U5 O39 92.87(17) . . ?
O35 U5 O39 67.94(13) . . ?
O37 U5 O39 158.26(12) . . ?
O47 U5 O39 76.63(13) . . ?
O30 U5 O29 90.01(14) . . ?
O43 U5 O29 92.17(16) . . ?
O35 U5 O29 67.36(12) . . ?
O37 U5 O29 65.97(11) . . ?
O47 U5 O29 148.00(13) . . ?
O39 U5 O29 135.18(12) . . ?
O30 U5 U6 78.30(11) . . ?
O43 U5 U6 105.28(13) . . ?
O35 U5 U6 33.07(10) . . ?
O37 U5 U6 157.73(9) . . ?
O47 U5 U6 113.04(11) . . ?
O39 U5 U6 38.55(9) . . ?
O29 U5 U6 97.52(8) . . ?
O30 U5 U4 79.81(11) . . ?
O43 U5 U4 104.28(13) . . ?
O35 U5 U4 32.79(9) . . ?
O37 U5 U4 101.81(8) . . ?
O47 U5 U4 166.15(11) . . ?
O39 U5 U4 98.04(8) . . ?
O29 U5 U4 37.93(8) . . ?
U6 U5 U4 59.734(5) . . ?
O30 U5 Na2 20.89(12) . . ?
O43 U5 Na2 163.59(13) . . ?
O35 U5 Na2 71.05(10) . . ?
O37 U5 Na2 99.96(9) . . ?
O47 U5 Na2 104.80(12) . . ?
O39 U5 Na2 81.77(10) . . ?
O29 U5 Na2 81.08(9) . . ?
U6 U5 Na2 61.27(3) . . ?
U4 U5 Na2 61.53(3) . . ?
O44 U6 O45 175.73(19) . . ?
O44 U6 O35 92.22(16) . . ?
O45 U6 O35 92.00(17) . . ?
O44 U6 O42 86.37(16) . . ?
O45 U6 O42 89.82(17) . . ?
O35 U6 O42 143.66(13) . . ?
O44 U6 O46 87.27(17) . . ?
O45 U6 O46 90.31(17) . . ?
O35 U6 O46 133.82(13) . . ?
O42 U6 O46 82.43(14) . . ?
O44 U6 O31 87.86(15) . . ?
O45 U6 O31 93.04(15) . . ?
O35 U6 O31 68.38(12) . . ?
O42 U6 O31 75.28(12) . . ?
O46 U6 O31 157.44(14) . . ?
O44 U6 O39 89.82(16) . . ?
O45 U6 O39 92.43(16) . . ?
O35 U6 O39 67.72(13) . . ?
O42 U6 O39 148.46(13) . . ?
O46 U6 O39 66.11(14) . . ?
O31 U6 O39 135.90(12) . . ?
O44 U6 U4 79.32(12) . . ?
O45 U6 U4 103.92(13) . . ?
O35 U6 U4 33.34(9) . . ?
O42 U6 U4 111.55(9) . . ?
O46 U6 U4 159.70(10) . . ?
O31 U6 U4 38.05(8) . . ?
O39 U6 U4 98.41(9) . . ?
O44 U6 U5 79.35(13) . . ?
O45 U6 U5 104.63(14) . . ?
O35 U6 U5 33.14(9) . . ?
O42 U6 U5 164.64(10) . . ?
O46 U6 U5 102.33(10) . . ?
O31 U6 U5 98.39(8) . . ?
O39 U6 U5 38.24(9) . . ?
U4 U6 U5 60.418(5) . . ?
O44 U6 Na2 20.76(13) . . ?
O45 U6 Na2 163.45(14) . . ?
O35 U6 Na2 71.46(10) . . ?
O42 U6 Na2 103.12(10) . . ?
O46 U6 Na2 101.46(11) . . ?
O31 U6 Na2 80.57(9) . . ?
O39 U6 Na2 81.97(10) . . ?
U4 U6 Na2 61.91(3) . . ?
U5 U6 Na2 61.73(3) . . ?
O36 Na1 O61 91.33(19) . . ?
O36 Na1 O82A 94.8(5) . . ?
O61 Na1 O82A 88.2(4) . . ?
O36 Na1 O13 85.87(15) . 2_565 ?
O61 Na1 O13 87.35(19) . 2_565 ?
O82A Na1 O13 175.5(4) . 2_565 ?
O36 Na1 O82B 92.2(5) . . ?
O61 Na1 O82B 103.8(4) . . ?
O82A Na1 O82B 15.8(5) . . ?
O13 Na1 O82B 168.7(4) 2_565 . ?
O36 Na1 O62 173.94(19) . . ?
O61 Na1 O62 89.2(2) . . ?
O82A Na1 O62 79.2(5) . . ?
O13 Na1 O62 100.19(17) 2_565 . ?
O82B Na1 O62 81.8(5) . . ?
O36 Na1 O60 78.50(17) . . ?
O61 Na1 O60 165.3(2) . . ?
O82A Na1 O60 103.2(4) . . ?
O13 Na1 O60 81.36(16) 2_565 . ?
O82B Na1 O60 87.4(4) . . ?
O62 Na1 O60 102.1(2) . . ?
O4 Na2 O44 113.92(15) . . ?
O4 Na2 O30 158.09(16) . . ?
O44 Na2 O30 81.38(15) . . ?
O4 Na2 O5 88.33(14) . . ?
O44 Na2 O5 152.66(15) . . ?
O30 Na2 O5 82.45(13) . . ?
O4 Na2 O7 82.37(14) . . ?
O44 Na2 O7 82.39(15) . . ?
O30 Na2 O7 116.39(15) . . ?
O5 Na2 O7 85.27(14) . . ?
O4 Na2 O34 83.81(13) . . ?
O44 Na2 O34 82.99(14) . . ?
O30 Na2 O34 82.63(13) . . ?
O5 Na2 O34 116.54(14) . . ?
O7 Na2 O34 153.76(15) . . ?
O4 Na2 U2 17.63(8) . . ?
O44 Na2 U2 124.35(12) . . ?
O30 Na2 U2 154.28(11) . . ?
O5 Na2 U2 73.75(10) . . ?
O7 Na2 U2 71.82(10) . . ?
O34 Na2 U2 99.18(10) . . ?
O4 Na2 U1 74.25(10) . . ?
O44 Na2 U1 152.91(12) . . ?
O30 Na2 U1 99.49(10) . . ?
O5 Na2 U1 17.84(8) . . ?
O7 Na2 U1 72.93(10) . . ?
O34 Na2 U1 124.07(11) . . ?
U2 Na2 U1 58.13(3) . . ?
O4 Na2 U3 70.95(9) . . ?
O44 Na2 U3 99.02(11) . . ?
O30 Na2 U3 124.07(11) . . ?
O5 Na2 U3 72.42(9) . . ?
O7 Na2 U3 17.38(10) . . ?
O34 Na2 U3 153.29(11) . . ?
U2 Na2 U3 57.61(3) . . ?
U1 Na2 U3 57.88(3) . . ?
O4 Na2 U6 121.45(11) . . ?
O44 Na2 U6 15.81(10) . . ?
O30 Na2 U6 69.79(10) . . ?
O5 Na2 U6 150.21(11) . . ?
O7 Na2 U6 97.26(11) . . ?
O34 Na2 U6 71.41(10) . . ?
U2 Na2 U6 135.29(5) . . ?
U1 Na2 U6 160.98(6) . . ?
U3 Na2 U6 114.26(5) . . ?
O4 Na2 U5 153.64(11) . . ?
O44 Na2 U5 70.42(11) . . ?
O30 Na2 U5 15.70(9) . . ?
O5 Na2 U5 96.99(10) . . ?
O7 Na2 U5 123.70(11) . . ?
O34 Na2 U5 70.68(9) . . ?
U2 Na2 U5 161.95(6) . . ?
U1 Na2 U5 114.45(5) . . ?
U3 Na2 U5 135.25(5) . . ?
U6 Na2 U5 57.00(3) . . ?
O4 Na2 U4 98.69(10) . . ?
O44 Na2 U4 70.13(11) . . ?
O30 Na2 U4 70.89(10) . . ?
O5 Na2 U4 124.21(11) . . ?
O7 Na2 U4 150.47(12) . . ?
O34 Na2 U4 16.63(9) . . ?
U2 Na2 U4 114.93(5) . . ?
U1 Na2 U4 136.00(5) . . ?
U3 Na2 U4 161.08(6) . . ?
U6 Na2 U4 56.86(3) . . ?
U5 Na2 U4 57.15(3) . . ?
O16 Na3 O58 88.31(18) . . ?
O16 Na3 O32 87.46(15) . 2_556 ?
O58 Na3 O32 86.76(18) . 2_556 ?
O16 Na3 O79 93.7(2) . . ?
O58 Na3 O79 96.7(3) . . ?
O32 Na3 O79 176.4(3) 2_556 . ?
O16 Na3 O59 171.7(2) . . ?
O58 Na3 O59 90.2(2) . . ?
O32 Na3 O59 100.6(2) 2_556 . ?
O79 Na3 O59 78.3(3) . . ?
O16 Na3 O63 82.03(15) . . ?
O58 Na3 O63 166.1(2) . . ?
O32 Na3 O63 82.90(15) 2_556 . ?
O79 Na3 O63 93.9(3) . . ?
O59 Na3 O63 100.8(2) . . ?
O86A Na4 O81 90.4(9) . . ?
O86A Na4 O86B 14.8(9) . . ?
O81 Na4 O86B 90.7(9) . . ?
O86A Na4 O26 88.1(6) . 2_566 ?
O81 Na4 O26 97.8(3) . 2_566 ?
O86B Na4 O26 102.7(6) . 2_566 ?
O86A Na4 O50 92.8(9) . 1_655 ?
O81 Na4 O50 176.7(3) . 1_655 ?
O86B Na4 O50 92.6(9) . 1_655 ?
O26 Na4 O50 81.5(2) 2_566 1_655 ?
O86A Na4 O68 169.3(7) . . ?
O81 Na4 O68 93.2(3) . . ?
O86B Na4 O68 173.9(7) . . ?
O26 Na4 O68 81.4(2) 2_566 . ?
O50 Na4 O68 83.5(2) 1_655 . ?
O86A Na4 O89 87.0(7) . . ?
O81 Na4 O89 81.1(3) . . ?
O86B Na4 O89 72.4(7) . . ?
O26 Na4 O89 174.9(3) 2_566 . ?
O50 Na4 O89 100.0(2) 1_655 . ?
O68 Na4 O89 103.6(3) . . ?
C8 O1 U1 128.9(3) . . ?
C8 O1 U2 124.2(3) . . ?
U1 O1 U2 104.45(13) . . ?
U2 O2 U3 115.25(15) . . ?
U2 O2 U1 116.24(15) . . ?
U3 O2 U1 116.03(14) . . ?
C7 O3 U1 123.9(3) . . ?
U2 O4 Na2 139.29(18) . . ?
U1 O5 Na2 138.41(18) . . ?
C11 O6 U2 129.5(3) . . ?
C11 O6 U3 123.7(3) . . ?
U2 O6 U3 103.43(13) . . ?
U3 O7 Na2 139.4(2) . . ?
C5 O8 U2 124.6(3) . . ?
C16 O12 U1 131.7(4) . . ?
C7 O13 Na1 144.0(3) . 2_565 ?
C3 O14 U3 128.6(3) . . ?
C3 O14 U1 122.9(3) . . ?
U3 O14 U1 104.12(12) . . ?
C18 O15 U3 131.8(3) . . ?
C5 O16 Na3 155.9(4) . . ?
C14 O19 U2 132.1(3) . . ?
C15 O25 U3 124.2(4) . . ?
C15 O26 Na4 162.8(4) . 2_566 ?
C20 O29 U4 128.4(3) . . ?
C20 O29 U5 123.2(3) . . ?
U4 O29 U5 103.75(13) . . ?
U5 O30 Na2 143.40(19) . . ?
C21 O31 U6 128.6(3) . . ?
C21 O31 U4 124.0(3) . . ?
U6 O31 U4 103.95(12) . . ?
C19 O32 Na3 146.6(3) . 2_556 ?
C19 O33 U4 124.1(3) . . ?
U4 O34 Na2 141.09(19) . . ?
U6 O35 U5 113.79(16) . . ?
U6 O35 U4 113.45(15) . . ?
U5 O35 U4 114.49(15) . . ?
C22 O36 Na1 159.7(4) . . ?
C22 O37 U5 124.9(3) . . ?
C28 O39 U5 129.0(3) . . ?
C28 O39 U6 122.9(3) . . ?
U5 O39 U6 103.22(13) . . ?
C29 O41 U4 131.4(4) . . ?
C30 O42 U6 130.8(4) . . ?
U6 O44 Na2 143.4(2) . . ?
C32 O46 U6 123.9(4) . . ?
C33 O47 U5 132.2(4) . . ?
C32 O50 Na4 143.9(5) . 1_455 ?
O56B O56A C35 59.1(9) . . ?
O56A O56B C35 74.6(10) . . ?
O82B O82A Na1 85(3) . . ?
O82A O82B Na1 80(3) . . ?
O86B O86A Na4 95(5) . . ?
O86A O86B Na4 70(5) . . ?
O88A O88B O83 128.7(12) . . ?
C6 C1 C3 111.2(4) . . ?
C12 C2 C8 109.7(4) . . ?
O14 C3 C1 109.2(4) . . ?
O14 C3 C10 110.1(4) . . ?
C1 C3 C10 111.6(4) . . ?
O14 C3 C7 108.8(4) . . ?
C1 C3 C7 110.5(4) . . ?
C10 C3 C7 106.6(4) . . ?
C16 C4 C8 113.8(4) . . ?
O16 C5 O8 123.4(4) . . ?
O16 C5 C8 120.2(4) . . ?
O8 C5 C8 116.4(4) . . ?
O17 C6 O22 124.3(5) . . ?
O17 C6 C1 117.1(5) . . ?
O22 C6 C1 118.6(5) . . ?
O13 C7 O3 123.3(4) . . ?
O13 C7 C3 119.2(4) . . ?
O3 C7 C3 117.4(4) . . ?
O1 C8 C2 110.6(4) . . ?
O1 C8 C4 110.6(4) . . ?
C2 C8 C4 111.2(4) . . ?
O1 C8 C5 108.7(4) . . ?
C2 C8 C5 109.1(4) . . ?
C4 C8 C5 106.5(4) . . ?
C13 C9 C11 113.2(4) . . ?
C18 C10 C3 112.5(4) . . ?
O6 C11 C17 110.8(4) . . ?
O6 C11 C15 109.6(4) . . ?
C17 C11 C15 106.4(4) . . ?
O6 C11 C9 109.5(4) . . ?
C17 C11 C9 110.1(4) . . ?
C15 C11 C9 110.5(4) . . ?
O18 C12 O11 124.3(5) . . ?
O18 C12 C2 117.4(4) . . ?
O11 C12 C2 118.2(4) . . ?
O21 C13 O23 123.5(5) . . ?
O21 C13 C9 119.0(5) . . ?
O23 C13 C9 117.5(5) . . ?
O27 C14 O19 122.1(5) . . ?
O27 C14 C17 118.3(5) . . ?
O19 C14 C17 119.7(5) . . ?
O26 C15 O25 122.7(5) . . ?
O26 C15 C11 120.6(5) . . ?
O25 C15 C11 116.6(5) . . ?
O28 C16 O12 122.5(5) . . ?
O28 C16 C4 118.5(5) . . ?
O12 C16 C4 119.0(5) . . ?
C14 C17 C11 116.0(5) . . ?
O24 C18 O15 122.0(5) . . ?
O24 C18 C10 118.9(5) . . ?
O15 C18 C10 119.0(5) . . ?
O32 C19 O33 122.7(4) . . ?
O32 C19 C21 119.5(4) . . ?
O33 C19 C21 117.8(4) . . ?
O29 C20 C27 110.2(4) . . ?
O29 C20 C22 109.2(4) . . ?
C27 C20 C22 110.9(4) . . ?
O29 C20 C24 110.2(4) . . ?
C27 C20 C24 110.5(4) . . ?
C22 C20 C24 105.7(4) . . ?
O31 C21 C25 109.9(4) . . ?
O31 C21 C19 108.0(4) . . ?
C25 C21 C19 110.7(4) . . ?
O31 C21 C23 110.6(4) . . ?
C25 C21 C23 111.3(4) . . ?
C19 C21 C23 106.3(4) . . ?
O36 C22 O37 123.0(4) . . ?
O36 C22 C20 120.6(5) . . ?
O37 C22 C20 116.3(4) . . ?
C30 C23 C21 114.5(4) . . ?
C29 C24 C20 114.9(5) . . ?
C26 C25 C21 112.0(4) . . ?
O40 C26 O49 123.6(5) . . ?
O40 C26 C25 117.6(5) . . ?
O49 C26 C25 118.8(5) . . ?
C35 C27 C20 112.3(5) . . ?
O39 C28 C34 110.1(5) . . ?
O39 C28 C32 108.7(4) . . ?
C34 C28 C32 111.5(5) . . ?
O39 C28 C31 109.2(4) . . ?
C34 C28 C31 111.7(5) . . ?
C32 C28 C31 105.4(5) . . ?
O51 C29 O41 122.8(5) . . ?
O51 C29 C24 119.0(5) . . ?
O41 C29 C24 118.3(5) . . ?
O53 C30 O42 121.4(5) . . ?
O53 C30 C23 118.9(5) . . ?
O42 C30 C23 119.7(5) . . ?
C33 C31 C28 113.1(6) . . ?
O50 C32 O46 122.5(6) . . ?
O50 C32 C28 119.8(5) . . ?
O46 C32 C28 117.8(5) . . ?
O54 C33 O47 123.7(6) . . ?
O54 C33 C31 118.1(6) . . ?
O47 C33 C31 118.1(5) . . ?
C28 C34 C36 112.4(5) . . ?
O56B C35 O48 122.8(7) . . ?
O56B C35 O56A 46.3(7) . . ?
O48 C35 O56A 120.9(8) . . ?
O56B C35 C27 111.5(7) . . ?
O48 C35 C27 116.8(6) . . ?
O56A C35 C27 119.3(6) . . ?
O55 C36 O52 127.3(8) . . ?
O55 C36 C34 116.9(8) . . ?
O52 C36 C34 115.8(8) . . ?
C37 N1 C38 111.6(4) . . ?
N1 C37 C38 110.3(4) . 2_565 ?
N1 C38 C37 110.4(4) . 2_565 ?
C40 N2 C39 111.4(4) 2_556 . ?
N2 C39 C40 110.5(4) . . ?
N2 C40 C39 110.5(4) 2_556 . ?
C41 N3 C44 109.6(4) . . ?
C42 N4 C43 112.2(4) . . ?
N3 C41 C42 110.8(5) . . ?
N4 C42 C41 109.6(4) . . ?
N4 C43 C44 111.1(5) . . ?
N3 C44 C43 109.2(4) . . ?
C46 N5 C48 110.2(4) . . ?
C47 N6 C45 112.1(4) . . ?
N6 C45 C46 110.2(4) . . ?
N5 C46 C45 111.1(5) . . ?
N6 C47 C48 111.1(5) . . ?
N5 C48 C47 109.2(5) . . ?
C60 N7 C59 110.5(4) . . ?
N7 C59 C60 109.6(4) . 2_566 ?
N7 C60 C59 111.0(4) . 2_566 ?
C62 N8 C61 109.4(5) . . ?
C62 C61 N8 110.6(6) 2_666 . ?
C61 C62 N8 109.8(6) 2_666 . ?
C63 N9 C65 110.4(5) . . ?
C64 N10 C66 112.0(5) . . ?
N9 C63 C64 111.3(5) . . ?
N10 C64 C63 111.3(5) . . ?
N9 C65 C66 109.0(5) . . ?
N10 C66 C65 110.8(7) . . ?
C68 N11 C67 118.6(11) . . ?
C70 N12 C69 114(2) . . ?
C69 C67 N11 120.6(16) . . ?
N11 C68 C70 103.0(15) . . ?
C67 C69 N12 101.4(19) . . ?
C68 C70 N12 112.4(18) . . ?

_shelxl_version_number           2014/6

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_U9
_database_code_depnum_ccdc_archive 'CCDC 1031413'
_audit_update_record             
;
2014-10-28 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_date             2014-10-22T16:14:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C36 H27 Mg3 Na5 O81 U9'
_chemical_formula_weight         4085.6855

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_Int_Tables_number      176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   17.4123(5)
_cell_length_b                   17.4123(5)
_cell_length_c                   17.8443(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4685.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9125
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.69

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.896
_exptl_crystal_F_000             3620
_exptl_special_details           
;
        ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    15.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_T_max  0.7454

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_number            95326
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         26.713
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             3421
_reflns_number_gt                2983
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'CrystalMaker v2.7.7'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   const

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.333  0.667  0.750       329       168 ' '
   2  0.667  0.333  0.250       329       168 ' '
_platon_squeeze_details
# Solvent Accessible Volume =     658.5
# Electrons Found in S.A.V. =     334.9

The highly disordered regions of the unit cell contain 
8 sodium cations and 24 water molecules which have 
been treated as a diffuse contribution to the overall 
scattering without specific atoms positions by SQUEEZE/PLATON.

References:
P. Vandersluis, A. L. Spek, Acta Crystallogr. Sect. A. 1990, 46, 194-201.
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+56.3259P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3421
_refine_ls_number_parameters     239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.575
_refine_diff_density_min         -2.003
_refine_diff_density_rms         0.188

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Mg Mg 0.0486 0.0363 '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_
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.67366(2) 0.84113(2) 0.25 0.02746(11) Uani 1 d . .
U2 U 0.51039(2) 0.88550(2) 0.14385(2) 0.02824(10) Uani 1 d . .
Na1 Na 1 1 0 0.0178(11) Uani 1 d . .
Na2 Na 0.3333 0.6667 0.25 0.0320(15) Uani 1 d . .
Na3 Na 0.3333 0.6667 0.0508(3) 0.0387(12) Uani 1 d . .
Na4 Na 1 1 0.1868(9) 0.069(4) Uani 0.5 d . .
O1 O 0.4222(3) 0.7726(3) 0.1494(3) 0.0307(10) Uani 1 d . .
O2 O 0.6115(5) 0.7221(5) 0.25 0.0345(16) Uani 1 d . .
O3 O 0.5632(5) 0.8671(5) 0.25 0.0332(16) Uani 1 d . .
O4 O 0.7755(3) 0.8399(4) 0.1641(3) 0.0435(13) Uani 1 d . .
O5 O 0.6181(3) 0.8393(3) 0.1275(3) 0.0323(11) Uani 1 d . .
O6 O 0.5443(4) 0.8730(4) 0.0168(3) 0.0412(12) Uani 1 d . .
O7 O 0.4515(5) 0.9222(5) 0.25 0.0351(16) Uani 1 d . .
H7 H 0.391(2) 0.907(7) 0.25 0.04(3) Uiso 1 d . .
O8 O 0.7451(5) 0.9608(5) 0.25 0.0416(18) Uani 1 d . .
O9 O 0.5941(4) 1.0008(4) 0.1369(3) 0.0413(13) Uani 1 d . .
O10 O 0.4736(4) 0.6750(4) 0.0204(4) 0.0500(15) Uani 1 d . .
O11 O 0.5094(4) 0.5875(4) 0.0845(3) 0.0455(14) Uani 1 d . .
O12 O 0.6133(4) 0.8413(5) -0.0713(3) 0.0554(16) Uani 1 d . .
O13 O 0.8861(4) 0.9106(5) 0.0871(4) 0.0576(17) Uani 1 d . .
Mg1 Mg 1.2655(3) 1.1713(3) 0.25 0.0583(12) Uani 1 d . .
O14 O 1.3148(12) 1.0880(10) 0.2741(9) 0.090(6) Uani 0.5 d . .
O15 O 1.3003(11) 1.2164(10) 0.1410(9) 0.069(4) Uani 0.5 d . .
O16 O 1.2361(11) 1.1389(11) 0.1439(7) 0.064(4) Uani 0.5 d . .
O17 O 1.1351(11) 1.0716(9) 0.2163(9) 0.077(5) Uani 0.5 d . .
O18 O 1.3892(12) 1.2662(11) 0.2152(11) 0.092(6) Uani 0.5 d . .
C1 C 0.7468(5) 0.8915(5) 0.0476(5) 0.0374(17) Uani 1 d . .
H1A H 0.7642 0.8848 -0.0037 0.045 Uiso 1 calc . .
H1B H 0.7568 0.9525 0.0519 0.045 Uiso 1 calc . .
C2 C 0.5281(5) 0.6601(5) 0.0509(4) 0.0379(17) Uani 1 d . .
C3 C 0.6469(5) 0.8260(5) 0.0572(4) 0.0321(15) Uani 1 d . .
C4 C 0.6270(5) 0.7305(5) 0.0489(4) 0.0358(16) Uani 1 d . .
H4A H 0.6576 0.7178 0.0897 0.043 Uiso 1 calc . .
H4B H 0.6522 0.7251 0.0008 0.043 Uiso 1 calc . .
C5 C 0.8078(5) 0.8816(5) 0.1028(5) 0.0389(18) Uani 1 d . .
C6 C 0.5974(5) 0.8475(5) -0.0043(5) 0.0414(18) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.795(7) . ?
U1 O8 1.816(7) . ?
U1 O3 2.186(7) . ?
U1 O4 2.353(5) . ?
U1 O4 2.353(5) 10_556 ?
U1 O5 2.384(5) . ?
U1 O5 2.384(5) 10_556 ?
U2 O1 1.792(5) . ?
U2 O9 1.802(5) . ?
U2 O3 2.197(3) . ?
U2 O11 2.347(5) 2_665 ?
U2 O6 2.380(5) . ?
U2 O7 2.389(4) . ?
U2 O5 2.399(5) . ?
Na1 O13 2.384(6) 8_565 ?
Na1 O13 2.384(6) 2_765 ?
Na1 O13 2.384(6) . ?
Na1 O13 2.384(6) 7_775 ?
Na1 O13 2.384(6) 9_655 ?
Na1 O13 2.384(6) 3_675 ?
Na2 O1 2.484(5) 2_665 ?
Na2 O1 2.484(5) 11_666 ?
Na2 O1 2.484(5) 10_556 ?
Na2 O1 2.484(5) . ?
Na2 O1 2.484(5) 3_565 ?
Na2 O1 2.484(5) 12_566 ?
Na3 O10 2.434(6) 2_665 ?
Na3 O10 2.434(6) 3_565 ?
Na3 O10 2.434(6) . ?
Na3 O1 2.457(6) 2_665 ?
Na3 O1 2.457(6) . ?
Na3 O1 2.457(6) 3_565 ?
Na4 O17 2.105(17) . ?
Na4 O17 2.105(17) 3_675 ?
Na4 O17 2.105(17) 2_765 ?
Na4 O13 2.538(14) 2_765 ?
Na4 O13 2.538(14) . ?
Na4 O13 2.538(14) 3_675 ?
Na4 O17 2.67(2) 10_556 ?
Na4 O17 2.67(2) 11_766 ?
Na4 O17 2.67(2) 12_676 ?
O4 C5 1.276(10) . ?
O5 C3 1.414(9) . ?
O6 C6 1.267(10) . ?
O7 H7 0.95(7) . ?
O10 C2 1.230(10) . ?
O11 C2 1.285(10) . ?
O12 C6 1.245(10) . ?
O13 C5 1.227(9) . ?
Mg1 O16 1.970(14) . ?
Mg1 O8 2.034(9) 3_675 ?
Mg1 O18 2.049(17) . ?
Mg1 O14 2.066(18) . ?
Mg1 O15 2.072(16) . ?
Mg1 O17 2.142(16) . ?
O14 O14 0.86(3) 10_556 ?
O15 O16 1.25(2) . ?
O17 O17 1.20(3) 10_556 ?
O18 O18 1.24(4) 10_556 ?
C1 C5 1.520(12) . ?
C1 C3 1.541(9) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C4 1.535(10) . ?
C3 C4 1.526(10) . ?
C3 C6 1.553(11) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?

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 O8 175.1(3) . . ?
O2 U1 O3 98.9(3) . . ?
O8 U1 O3 86.1(3) . . ?
O2 U1 O4 90.7(2) . . ?
O8 U1 O4 85.6(2) . . ?
O3 U1 O4 138.39(15) . . ?
O2 U1 O4 90.7(2) . 10_556 ?
O8 U1 O4 85.6(2) . 10_556 ?
O3 U1 O4 138.39(15) . 10_556 ?
O4 U1 O4 81.3(3) . 10_556 ?
O2 U1 O5 88.76(15) . . ?
O8 U1 O5 93.20(16) . . ?
O3 U1 O5 67.00(12) . . ?
O4 U1 O5 72.87(18) . . ?
O4 U1 O5 154.18(19) 10_556 . ?
O2 U1 O5 88.76(15) . 10_556 ?
O8 U1 O5 93.20(16) . 10_556 ?
O3 U1 O5 67.00(12) . 10_556 ?
O4 U1 O5 154.18(19) . 10_556 ?
O4 U1 O5 72.87(18) 10_556 10_556 ?
O5 U1 O5 132.9(2) . 10_556 ?
O2 U1 U2 98.9(2) . . ?
O8 U1 U2 85.4(2) . . ?
O3 U1 U2 29.902(10) . . ?
O4 U1 U2 108.72(15) . . ?
O4 U1 U2 165.94(15) 10_556 . ?
O5 U1 U2 37.47(12) . . ?
O5 U1 U2 96.87(12) 10_556 . ?
O2 U1 U2 98.9(2) . 10_556 ?
O8 U1 U2 85.4(2) . 10_556 ?
O3 U1 U2 29.902(10) . 10_556 ?
O4 U1 U2 165.94(15) . 10_556 ?
O4 U1 U2 108.72(15) 10_556 10_556 ?
O5 U1 U2 96.87(12) . 10_556 ?
O5 U1 U2 37.47(12) 10_556 10_556 ?
U2 U1 U2 59.747(10) . 10_556 ?
O2 U1 Mg1 174.1(2) . 2_765 ?
O8 U1 Mg1 1.0(3) . 2_765 ?
O3 U1 Mg1 87.1(2) . 2_765 ?
O4 U1 Mg1 84.84(16) . 2_765 ?
O4 U1 Mg1 84.84(16) 10_556 2_765 ?
O5 U1 Mg1 93.61(13) . 2_765 ?
O5 U1 Mg1 93.61(13) 10_556 2_765 ?
U2 U1 Mg1 86.28(7) . 2_765 ?
U2 U1 Mg1 86.28(7) 10_556 2_765 ?
O1 U2 O9 176.5(2) . . ?
O1 U2 O3 89.1(2) . . ?
O9 U2 O3 93.3(3) . . ?
O1 U2 O11 88.9(2) . 2_665 ?
O9 U2 O11 87.7(2) . 2_665 ?
O3 U2 O11 147.3(2) . 2_665 ?
O1 U2 O6 93.9(2) . . ?
O9 U2 O6 86.4(2) . . ?
O3 U2 O6 131.9(2) . . ?
O11 U2 O6 80.9(2) 2_665 . ?
O1 U2 O7 90.2(2) . . ?
O9 U2 O7 88.4(3) . . ?
O3 U2 O7 67.8(2) . . ?
O11 U2 O7 79.5(2) 2_665 . ?
O6 U2 O7 159.90(19) . . ?
O1 U2 O5 91.37(19) . . ?
O9 U2 O5 91.9(2) . . ?
O3 U2 O5 66.56(19) . . ?
O11 U2 O5 146.1(2) 2_665 . ?
O6 U2 O5 65.34(18) . . ?
O7 U2 O5 134.30(18) . . ?
O1 U2 U2 86.86(15) . 10_556 ?
O9 U2 U2 93.96(18) . 10_556 ?
O3 U2 U2 30.45(15) . 10_556 ?
O11 U2 U2 116.83(16) 2_665 10_556 ?
O6 U2 U2 162.31(13) . 10_556 ?
O7 U2 U2 37.54(13) . 10_556 ?
O5 U2 U2 96.98(12) . 10_556 ?
O1 U2 U1 93.88(15) . . ?
O9 U2 U1 89.45(18) . . ?
O3 U2 U1 29.73(15) . . ?
O11 U2 U1 175.67(16) 2_665 . ?
O6 U2 U1 102.21(13) . . ?
O7 U2 U1 97.14(13) . . ?
O5 U2 U1 37.20(12) . . ?
U2 U2 U1 60.128(5) 10_556 . ?
O1 U2 Na3 28.54(17) . . ?
O9 U2 Na3 150.29(19) . . ?
O3 U2 Na3 114.3(2) . . ?
O11 U2 Na3 75.19(15) 2_665 . ?
O6 U2 Na3 67.29(15) . . ?
O7 U2 Na3 111.46(19) . . ?
O5 U2 Na3 89.38(12) . . ?
U2 U2 Na3 115.35(7) 10_556 . ?
U1 U2 Na3 108.75(3) . . ?
O1 U2 Na2 25.30(15) . . ?
O9 U2 Na2 155.10(18) . . ?
O3 U2 Na2 68.34(19) . . ?
O11 U2 Na2 98.86(14) 2_665 . ?
O6 U2 Na2 118.32(14) . . ?
O7 U2 Na2 69.42(18) . . ?
O5 U2 Na2 95.62(12) . . ?
U2 U2 Na2 61.603(4) 10_556 . ?
U1 U2 Na2 82.441(7) . . ?
Na3 U2 Na2 53.75(7) . . ?
O13 Na1 O13 180 8_565 2_765 ?
O13 Na1 O13 97.9(2) 8_565 . ?
O13 Na1 O13 82.1(2) 2_765 . ?
O13 Na1 O13 82.1(2) 8_565 7_775 ?
O13 Na1 O13 97.9(2) 2_765 7_775 ?
O13 Na1 O13 180 . 7_775 ?
O13 Na1 O13 82.1(2) 8_565 9_655 ?
O13 Na1 O13 97.9(2) 2_765 9_655 ?
O13 Na1 O13 97.9(2) . 9_655 ?
O13 Na1 O13 82.1(2) 7_775 9_655 ?
O13 Na1 O13 97.9(2) 8_565 3_675 ?
O13 Na1 O13 82.1(2) 2_765 3_675 ?
O13 Na1 O13 82.1(2) . 3_675 ?
O13 Na1 O13 97.9(2) 7_775 3_675 ?
O13 Na1 O13 180.0(3) 9_655 3_675 ?
O13 Na1 Na4 49.33(16) 8_565 7_775 ?
O13 Na1 Na4 130.67(16) 2_765 7_775 ?
O13 Na1 Na4 130.67(16) . 7_775 ?
O13 Na1 Na4 49.33(16) 7_775 7_775 ?
O13 Na1 Na4 49.33(16) 9_655 7_775 ?
O13 Na1 Na4 130.67(16) 3_675 7_775 ?
O13 Na1 Na4 130.67(16) 8_565 . ?
O13 Na1 Na4 49.33(16) 2_765 . ?
O13 Na1 Na4 49.33(16) . . ?
O13 Na1 Na4 130.67(16) 7_775 . ?
O13 Na1 Na4 130.67(16) 9_655 . ?
O13 Na1 Na4 49.33(16) 3_675 . ?
Na4 Na1 Na4 180 7_775 . ?
O1 Na2 O1 92.6(2) 2_665 11_666 ?
O1 Na2 O1 139.59(9) 2_665 10_556 ?
O1 Na2 O1 73.49(18) 11_666 10_556 ?
O1 Na2 O1 73.49(18) 2_665 . ?
O1 Na2 O1 139.59(9) 11_666 . ?
O1 Na2 O1 92.6(2) 10_556 . ?
O1 Na2 O1 73.49(18) 2_665 3_565 ?
O1 Na2 O1 139.59(9) 11_666 3_565 ?
O1 Na2 O1 139.58(9) 10_556 3_565 ?
O1 Na2 O1 73.49(18) . 3_565 ?
O1 Na2 O1 139.59(9) 2_665 12_566 ?
O1 Na2 O1 73.49(18) 11_666 12_566 ?
O1 Na2 O1 73.49(18) 10_556 12_566 ?
O1 Na2 O1 139.59(9) . 12_566 ?
O1 Na2 O1 92.6(2) 3_565 12_566 ?
O1 Na2 Na3 136.31(11) 2_665 10_556 ?
O1 Na2 Na3 43.69(11) 11_666 10_556 ?
O1 Na2 Na3 43.69(11) 10_556 10_556 ?
O1 Na2 Na3 136.31(11) . 10_556 ?
O1 Na2 Na3 136.30(11) 3_565 10_556 ?
O1 Na2 Na3 43.69(11) 12_566 10_556 ?
O1 Na2 Na3 43.69(11) 2_665 . ?
O1 Na2 Na3 136.31(11) 11_666 . ?
O1 Na2 Na3 136.31(11) 10_556 . ?
O1 Na2 Na3 43.69(11) . . ?
O1 Na2 Na3 43.70(11) 3_565 . ?
O1 Na2 Na3 136.30(11) 12_566 . ?
Na3 Na2 Na3 180 10_556 . ?
O1 Na2 U2 88.60(11) 2_665 3_565 ?
O1 Na2 U2 131.55(11) 11_666 3_565 ?
O1 Na2 U2 129.19(11) 10_556 3_565 ?
O1 Na2 U2 86.80(12) . 3_565 ?
O1 Na2 U2 17.96(11) 3_565 3_565 ?
O1 Na2 U2 74.72(11) 12_566 3_565 ?
Na3 Na2 U2 118.397(4) 10_556 3_565 ?
Na3 Na2 U2 61.602(4) . 3_565 ?
O1 Na2 U2 131.55(11) 2_665 12_566 ?
O1 Na2 U2 88.60(11) 11_666 12_566 ?
O1 Na2 U2 86.79(12) 10_556 12_566 ?
O1 Na2 U2 129.19(11) . 12_566 ?
O1 Na2 U2 74.72(11) 3_565 12_566 ?
O1 Na2 U2 17.96(11) 12_566 12_566 ?
Na3 Na2 U2 61.600(4) 10_556 12_566 ?
Na3 Na2 U2 118.398(4) . 12_566 ?
U2 Na2 U2 56.797(8) 3_565 12_566 ?
O1 Na2 U2 86.80(12) 2_665 . ?
O1 Na2 U2 129.19(11) 11_666 . ?
O1 Na2 U2 74.72(11) 10_556 . ?
O1 Na2 U2 17.96(11) . . ?
O1 Na2 U2 88.60(11) 3_565 . ?
O1 Na2 U2 131.55(11) 12_566 . ?
Na3 Na2 U2 118.397(4) 10_556 . ?
Na3 Na2 U2 61.603(4) . . ?
U2 Na2 U2 99.249(5) 3_565 . ?
U2 Na2 U2 127.814(2) 12_566 . ?
O1 Na2 U2 129.19(11) 2_665 10_556 ?
O1 Na2 U2 86.80(12) 11_666 10_556 ?
O1 Na2 U2 17.96(11) 10_556 10_556 ?
O1 Na2 U2 74.72(11) . 10_556 ?
O1 Na2 U2 131.55(11) 3_565 10_556 ?
O1 Na2 U2 88.60(11) 12_566 10_556 ?
Na3 Na2 U2 61.603(4) 10_556 10_556 ?
Na3 Na2 U2 118.398(4) . 10_556 ?
U2 Na2 U2 127.815(2) 3_565 10_556 ?
U2 Na2 U2 99.250(5) 12_566 10_556 ?
U2 Na2 U2 56.795(8) . 10_556 ?
O10 Na3 O10 115.17(14) 2_665 3_565 ?
O10 Na3 O10 115.17(14) 2_665 . ?
O10 Na3 O10 115.17(14) 3_565 . ?
O10 Na3 O1 83.02(19) 2_665 2_665 ?
O10 Na3 O1 76.30(19) 3_565 2_665 ?
O10 Na3 O1 146.8(3) . 2_665 ?
O10 Na3 O1 76.30(19) 2_665 . ?
O10 Na3 O1 146.8(3) 3_565 . ?
O10 Na3 O1 83.02(19) . . ?
O1 Na3 O1 74.4(2) 2_665 . ?
O10 Na3 O1 146.8(3) 2_665 3_565 ?
O10 Na3 O1 83.02(19) 3_565 3_565 ?
O10 Na3 O1 76.30(19) . 3_565 ?
O1 Na3 O1 74.4(2) 2_665 3_565 ?
O1 Na3 O1 74.4(2) . 3_565 ?
O10 Na3 Na2 102.89(19) 2_665 . ?
O10 Na3 Na2 102.89(19) 3_565 . ?
O10 Na3 Na2 102.89(19) . . ?
O1 Na3 Na2 44.30(14) 2_665 . ?
O1 Na3 Na2 44.30(14) . . ?
O1 Na3 Na2 44.30(14) 3_565 . ?
O10 Na3 U2 165.8(2) 2_665 3_565 ?
O10 Na3 U2 75.87(15) 3_565 3_565 ?
O10 Na3 U2 63.98(15) . 3_565 ?
O1 Na3 U2 91.45(16) 2_665 3_565 ?
O1 Na3 U2 89.58(16) . 3_565 ?
O1 Na3 U2 20.39(11) 3_565 3_565 ?
Na2 Na3 U2 64.65(7) . 3_565 ?
O10 Na3 U2 63.98(15) 2_665 . ?
O10 Na3 U2 165.8(2) 3_565 . ?
O10 Na3 U2 75.87(15) . . ?
O1 Na3 U2 89.58(16) 2_665 . ?
O1 Na3 U2 20.39(11) . . ?
O1 Na3 U2 91.45(16) 3_565 . ?
Na2 Na3 U2 64.65(7) . . ?
U2 Na3 U2 103.00(9) 3_565 . ?
O10 Na3 U2 75.87(15) 2_665 2_665 ?
O10 Na3 U2 63.98(15) 3_565 2_665 ?
O10 Na3 U2 165.8(2) . 2_665 ?
O1 Na3 U2 20.40(11) 2_665 2_665 ?
O1 Na3 U2 91.45(16) . 2_665 ?
O1 Na3 U2 89.58(16) 3_565 2_665 ?
Na2 Na3 U2 64.65(7) . 2_665 ?
U2 Na3 U2 103.00(9) 3_565 2_665 ?
U2 Na3 U2 103.00(9) . 2_665 ?
O17 Na4 O17 114.0(5) . 3_675 ?
O17 Na4 O17 114.0(5) . 2_765 ?
O17 Na4 O17 114.0(5) 3_675 2_765 ?
O17 Na4 Na4 75.6(6) . 10_556 ?
O17 Na4 Na4 75.6(6) 3_675 10_556 ?
O17 Na4 Na4 75.6(6) 2_765 10_556 ?
O17 Na4 O13 71.1(5) . 2_765 ?
O17 Na4 O13 90.6(5) 3_675 2_765 ?
O17 Na4 O13 146.9(8) 2_765 2_765 ?
Na4 Na4 O13 134.6(3) 10_556 2_765 ?
O17 Na4 O13 146.9(8) . . ?
O17 Na4 O13 71.1(5) 3_675 . ?
O17 Na4 O13 90.6(5) 2_765 . ?
Na4 Na4 O13 134.6(3) 10_556 . ?
O13 Na4 O13 76.2(5) 2_765 . ?
O17 Na4 O13 90.6(5) . 3_675 ?
O17 Na4 O13 146.9(8) 3_675 3_675 ?
O17 Na4 O13 71.1(5) 2_765 3_675 ?
Na4 Na4 O13 134.6(3) 10_556 3_675 ?
O13 Na4 O13 76.2(5) 2_765 3_675 ?
O13 Na4 O13 76.2(5) . 3_675 ?
O17 Na4 O17 25.9(7) . 10_556 ?
O17 Na4 O17 102.0(6) 3_675 10_556 ?
O17 Na4 O17 102.0(6) 2_765 10_556 ?
Na4 Na4 O17 49.7(4) 10_556 10_556 ?
O13 Na4 O17 93.5(4) 2_765 10_556 ?
O13 Na4 O17 167.3(4) . 10_556 ?
O13 Na4 O17 108.9(3) 3_675 10_556 ?
O17 Na4 O17 102.0(6) . 11_766 ?
O17 Na4 O17 102.0(6) 3_675 11_766 ?
O17 Na4 O17 25.9(7) 2_765 11_766 ?
Na4 Na4 O17 49.7(4) 10_556 11_766 ?
O13 Na4 O17 167.3(4) 2_765 11_766 ?
O13 Na4 O17 108.9(3) . 11_766 ?
O13 Na4 O17 93.5(4) 3_675 11_766 ?
O17 Na4 O17 82.7(6) 10_556 11_766 ?
O17 Na4 O17 102.0(6) . 12_676 ?
O17 Na4 O17 25.9(7) 3_675 12_676 ?
O17 Na4 O17 102.0(6) 2_765 12_676 ?
Na4 Na4 O17 49.7(4) 10_556 12_676 ?
O13 Na4 O17 108.9(3) 2_765 12_676 ?
O13 Na4 O17 93.5(4) . 12_676 ?
O13 Na4 O17 167.3(4) 3_675 12_676 ?
O17 Na4 O17 82.7(6) 10_556 12_676 ?
O17 Na4 O17 82.7(6) 11_766 12_676 ?
O17 Na4 Na1 104.4(6) . . ?
O17 Na4 Na1 104.4(6) 3_675 . ?
O17 Na4 Na1 104.4(6) 2_765 . ?
Na4 Na4 Na1 180 10_556 . ?
O13 Na4 Na1 45.4(3) 2_765 . ?
O13 Na4 Na1 45.4(3) . . ?
O13 Na4 Na1 45.4(3) 3_675 . ?
O17 Na4 Na1 130.3(4) 10_556 . ?
O17 Na4 Na1 130.3(4) 11_766 . ?
O17 Na4 Na1 130.3(4) 12_676 . ?
U2 O1 Na3 131.1(3) . . ?
U2 O1 Na2 136.7(2) . . ?
Na3 O1 Na2 92.00(19) . . ?
U1 O3 U2 120.36(15) . . ?
U1 O3 U2 120.36(15) . 10_556 ?
U2 O3 U2 119.1(3) . 10_556 ?
C5 O4 U1 132.2(5) . . ?
C3 O5 U1 129.9(4) . . ?
C3 O5 U2 124.3(4) . . ?
U1 O5 U2 105.33(19) . . ?
C6 O6 U2 124.9(5) . . ?
U2 O7 U2 104.9(3) 10_556 . ?
U2 O7 H7 119(3) 10_556 . ?
U2 O7 H7 119(3) . . ?
U1 O8 Mg1 178.1(5) . 2_765 ?
C2 O10 Na3 138.3(6) . . ?
C2 O11 U2 126.6(5) . 3_565 ?
C5 O13 Na1 144.0(6) . . ?
C5 O13 Na4 117.3(6) . . ?
Na1 O13 Na4 85.2(3) . . ?
O16 Mg1 O16 148.2(10) . 10_556 ?
O16 Mg1 O8 93.6(5) . 3_675 ?
O16 Mg1 O8 93.6(5) 10_556 3_675 ?
O16 Mg1 O18 87.5(8) . . ?
O16 Mg1 O18 122.7(8) 10_556 . ?
O8 Mg1 O18 94.3(6) 3_675 . ?
O16 Mg1 O18 122.7(8) . 10_556 ?
O16 Mg1 O18 87.5(8) 10_556 10_556 ?
O8 Mg1 O18 94.3(6) 3_675 10_556 ?
O18 Mg1 O18 35.3(11) . 10_556 ?
O16 Mg1 O14 98.0(7) . . ?
O16 Mg1 O14 74.9(6) 10_556 . ?
O8 Mg1 O14 168.0(4) 3_675 . ?
O18 Mg1 O14 89.5(7) . . ?
O18 Mg1 O14 82.2(7) 10_556 . ?
O16 Mg1 O14 74.9(6) . 10_556 ?
O16 Mg1 O14 98.0(7) 10_556 10_556 ?
O8 Mg1 O14 168.0(4) 3_675 10_556 ?
O18 Mg1 O14 82.2(7) . 10_556 ?
O18 Mg1 O14 89.5(7) 10_556 10_556 ?
O14 Mg1 O14 24.0(9) . 10_556 ?
O16 Mg1 O15 175.1(7) . 10_556 ?
O16 Mg1 O15 36.0(6) 10_556 10_556 ?
O8 Mg1 O15 82.9(4) 3_675 10_556 ?
O18 Mg1 O15 89.3(8) . 10_556 ?
O18 Mg1 O15 54.5(7) 10_556 10_556 ?
O14 Mg1 O15 85.8(6) . 10_556 ?
O14 Mg1 O15 108.4(6) 10_556 10_556 ?
O16 Mg1 O15 36.0(6) . . ?
O16 Mg1 O15 175.1(7) 10_556 . ?
O8 Mg1 O15 82.9(4) 3_675 . ?
O18 Mg1 O15 54.5(7) . . ?
O18 Mg1 O15 89.3(8) 10_556 . ?
O14 Mg1 O15 108.4(6) . . ?
O14 Mg1 O15 85.8(6) 10_556 . ?
O15 Mg1 O15 139.7(9) 10_556 . ?
O16 Mg1 O17 58.6(7) . . ?
O16 Mg1 O17 91.1(7) 10_556 . ?
O8 Mg1 O17 85.5(5) 3_675 . ?
O18 Mg1 O17 146.0(7) . . ?
O18 Mg1 O17 178.7(7) 10_556 . ?
O14 Mg1 O17 97.7(7) . . ?
O14 Mg1 O17 91.0(7) 10_556 . ?
O15 Mg1 O17 124.2(7) 10_556 . ?
O15 Mg1 O17 92.0(7) . . ?
O16 Mg1 O17 91.1(7) . 10_556 ?
O16 Mg1 O17 58.6(7) 10_556 10_556 ?
O8 Mg1 O17 85.5(5) 3_675 10_556 ?
O18 Mg1 O17 178.7(7) . 10_556 ?
O18 Mg1 O17 146.0(7) 10_556 10_556 ?
O14 Mg1 O17 91.0(7) . 10_556 ?
O14 Mg1 O17 97.7(7) 10_556 10_556 ?
O15 Mg1 O17 92.0(7) 10_556 10_556 ?
O15 Mg1 O17 124.2(7) . 10_556 ?
O17 Mg1 O17 32.6(9) . 10_556 ?
O16 Mg1 U1 93.3(5) . 3_675 ?
O16 Mg1 U1 93.3(5) 10_556 3_675 ?
O8 Mg1 U1 0.9(2) 3_675 3_675 ?
O18 Mg1 U1 95.2(5) . 3_675 ?
O18 Mg1 U1 95.2(5) 10_556 3_675 ?
O14 Mg1 U1 168.0(4) . 3_675 ?
O14 Mg1 U1 168.0(4) 10_556 3_675 ?
O15 Mg1 U1 83.2(4) 10_556 3_675 ?
O15 Mg1 U1 83.2(4) . 3_675 ?
O17 Mg1 U1 84.6(4) . 3_675 ?
O17 Mg1 U1 84.6(4) 10_556 3_675 ?
O14 O14 Mg1 78.0(4) 10_556 . ?
O16 O15 Mg1 67.6(9) . . ?
O15 O16 Mg1 76.5(11) . . ?
O17 O17 Na4 104.4(6) 10_556 . ?
O17 O17 Mg1 73.7(4) 10_556 . ?
Na4 O17 Mg1 165.5(8) . . ?
O17 O17 Na4 49.7(4) 10_556 10_556 ?
Na4 O17 Na4 54.7(8) . 10_556 ?
Mg1 O17 Na4 121.7(7) . 10_556 ?
O18 O18 Mg1 72.4(6) 10_556 . ?
C5 C1 C3 116.0(6) . . ?
C5 C1 H1A 108.3 . . ?
C3 C1 H1A 108.3 . . ?
C5 C1 H1B 108.3 . . ?
C3 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
O10 C2 O11 124.8(7) . . ?
O10 C2 C4 119.8(7) . . ?
O11 C2 C4 115.4(7) . . ?
O5 C3 C4 111.0(6) . . ?
O5 C3 C1 109.8(6) . . ?
C4 C3 C1 110.7(6) . . ?
O5 C3 C6 107.6(6) . . ?
C4 C3 C6 110.1(6) . . ?
C1 C3 C6 107.5(6) . . ?
C3 C4 C2 114.9(6) . . ?
C3 C4 H4A 108.5 . . ?
C2 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C2 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
O13 C5 O4 120.8(8) . . ?
O13 C5 C1 120.0(7) . . ?
O4 C5 C1 119.1(6) . . ?
O12 C6 O6 123.4(8) . . ?
O12 C6 C3 118.9(7) . . ?
O6 C6 C3 117.8(7) . . ?



# END of CIF
