Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge      186
_journal_volume           ?
_journal_year             ? 
_journal_page_first       ?

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
"O'Hare, Dermot"
'Michael Doran'
'Alexander J. Norquist'
'Paul M. Thomas'

_publ_contact_author_name     	'Prof Dermot O'Hare'  
_publ_contact_author_address 
;
Prof Dermot O'Hare
Inorganic Chemistry Lab
University of Oxford
South Parks Rd
Oxford
OX1 3QR
UNITED KINGDOM
;

_publ_contact_author_email       'DERMOT.OHARE@CHEM.OX.AC.UK'

_publ_section_title
;
Structural Diversity in Organically Templated Uranium Sulfates
;



data_CRYSTALS_cif-USO-6

_database_code_CSD	194171

_audit_creation_date        02-13-08
_audit_creation_method CRYSTALS_ver_12-03-99
#============================================================= 
_cell_length_a                    6.9507(1)
_cell_angle_alpha                 79.1992(7)
_cell_length_b                    7.7097(1)
_cell_angle_beta                  80.1403(8)
_cell_length_c                    15.9200(4)
_cell_angle_gamma                 80.9717(14)
_cell_volume                         818.7
_symmetry_cell_setting            'Triclinic ' 
_symmetry_space_group_name_H-M    'P -1 ' 
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
'U   '  -10.6730    9.6540   36.0228    0.5293
23.4128    3.3253   14.9491   16.0927    4.1880  100.6130   13.3966
'International_Tables_Vol_IV_Table_2.2B'
'S   '    0.1246    0.1234    6.9053    1.4679
5.2034   22.2151    1.4379    0.2536    1.5863   56.1720    0.8669
'International_Tables_Vol_IV_Table_2.2B'
'O   '    0.0106    0.0060    3.0485   13.2771
2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0061    0.0033   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'C   '    0.0033    0.0016    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum             ' C10 H12 N2 O11 S2 U1 '
_chemical_formula_moiety          ' C10 H12 N2 O11 S2 U1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight            638.37
_cell_measurement_reflns_used         3430
_cell_measurement_theta_min              5
_cell_measurement_theta_max             27
_cell_measurement_temperature          150
_cell_formula_units_Z                    2
_exptl_crystal_description        ' block ' 
_exptl_crystal_colour             ' yellow ' 
_exptl_crystal_size_min           0.30 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_max           0.06 
_exptl_crystal_density_diffrn     2.589 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_F_000              575.709 
_exptl_absorpt_coefficient_mu     10.231 
# Sheldrick geometric definitions 0.54 0.05 
_diffrn_measurement_device_type 
; 
Enraf Nonius Kappa CCD 
; 
_diffrn_radiation_monochromator   graphite 
_computing_data_collection 
; 
COLLECT (Nonius BV, 1997) 
; 
_computing_data_reduction 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_cell_refinement 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_structure_solution 
; 
SIR92 (Altomare et al, 1994) 
; 
_diffrn_measurement_method        \w 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.54 
_exptl_absorpt_correction_T_max   0.05 
_diffrn_standards_interval_time   0 
_diffrn_standards_interval_count  0 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         0.00 
_diffrn_ambient_temperature        150
_diffrn_reflns_number             6857 
_reflns_number_total              3713 
_diffrn_reflns_av_R_equivalents   0.02 
# Number of reflections with Friedels Law is 3713 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 3796 
_diffrn_measured_fraction_theta_max 0.978 
_reflns_number_gt                 3319 
_diffrn_reflns_theta_min          5.15 
_diffrn_reflns_theta_max          27.59 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_reflns_limit_h_min               -8 
_reflns_limit_h_max               9 
_reflns_limit_k_min               -9 
_reflns_limit_k_max               10 
_reflns_limit_l_min               0 
_reflns_limit_l_max               20 
_refine_diff_density_min          -1.29 
_refine_diff_density_max          1.17 
_reflns_threshold_expression      >3.00\s(I)
_refine_ls_number_reflns          3319 
_refine_ls_number_parameters      236 
_refine_ls_R_factor_gt            0.0208 
_refine_ls_wR_factor_ref          0.0495 
_refine_ls_goodness_of_fit_ref    0.8313 
_refine_ls_shift/su_max           0.002855 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
8.79     11.8     5.66     1.35    
;
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
## -------------------REFERENCES ----------------------## 
## Insert your own references - in alphabetic order 
_publ_section_references 
; 


Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., 
Polidori, G. & Camalli, M. (1994) SIR92 - a program for automatic solution 
of crystal structures by direct methods. J. Appl. Cryst. (27), 435-435 


COLLECT Software, Nonius BV 1997-2001) 


Otwinowski, Z. & Minor, W. (1996), Processing of X-ray 
Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. 


Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper 
R.I. (2001) CRYSTALS 
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. 


Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical 
Crystallography Laboratory, OXFORD, UK. 
; 

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
U1 U 1.17371(2) -0.38552(2) 0.634643(9) 0.0081 1.0000 Uani 
S1 S 1.08983(15) -0.25959(14) 0.81264(7) 0.0154 1.0000 Uani 
S2 S 1.29331(14) -0.61817(13) 0.44636(6) 0.0124 1.0000 Uani 
O1 O 1.1788(4) -0.6066(4) 0.69049(19) 0.0169 1.0000 Uani 
O2 O 1.1667(4) -0.1633(4) 0.57777(19) 0.0166 1.0000 Uani 
O9 O 1.0583(5) -0.3893(5) 0.8906(2) 0.0267 1.0000 Uani 
O6 O 1.2318(5) -0.4750(4) 0.5002(2) 0.0185 1.0000 Uani 
O7 O 0.8527(4) -0.4012(4) 0.6138(2) 0.0194 1.0000 Uani 
C8 C 0.5629(7) 0.1876(6) 0.8557(3) 0.0183 1.0000 Uani 
C5 C 0.8402(7) 0.1372(6) 0.6359(3) 0.0204 1.0000 Uani 
C4 C 0.7934(6) 0.1810(6) 0.7180(3) 0.0183 1.0000 Uani 
O10 O 1.3074(6) -0.7922(4) 0.4993(2) 0.0268 1.0000 Uani 
C2 C 0.4856(7) 0.0636(6) 0.7338(3) 0.0198 1.0000 Uani 
C3 C 0.6147(6) 0.1428(6) 0.7673(3) 0.0173 1.0000 Uani 
O4 O 1.2844(4) -0.3104(4) 0.7579(2) 0.0184 1.0000 Uani 
O3 O 0.9477(4) -0.2684(4) 0.75213(19) 0.0176 1.0000 Uani 
O8 O 1.0798(5) -0.0813(5) 0.8307(2) 0.0256 1.0000 Uani 
N2 N 0.4681(6) 0.2815(5) 1.0169(2) 0.0226 1.0000 Uani 
C1 C 0.5389(7) 0.0218(6) 0.6517(3) 0.0195 1.0000 Uani 
C9 C 0.3689(7) 0.2528(6) 0.8861(3) 0.0204 1.0000 Uani 
C7 C 0.7069(7) 0.1683(7) 0.9096(3) 0.0252 1.0000 Uani 
C6 C 0.6567(7) 0.2162(7) 0.9905(3) 0.0266 1.0000 Uani 
N1 N 0.7135(6) 0.0581(5) 0.6059(2) 0.0205 1.0000 Uani 
C10 C 0.3256(7) 0.2995(6) 0.9680(3) 0.0231 1.0000 Uani 
O11 O 0.6124(4) -0.3994(4) 0.8357(2) 0.0199 1.0000 Uani 
O5 O 1.5176(4) -0.4189(5) 0.6085(2) 0.0215 1.0000 Uani 
H7 H 0.9680 0.1648 0.5990 0.0227 1.0000 Uiso 
H6 H 0.8869 0.2395 0.7419 0.0207 1.0000 Uiso 
H5 H 0.3555 0.0375 0.7687 0.0231 1.0000 Uiso 
H4 H 0.4476 -0.0360 0.6262 0.0234 1.0000 Uiso 
H10 H 0.2626 0.2660 0.8488 0.0231 1.0000 Uiso 
H9 H 0.8466 0.1187 0.8893 0.0301 1.0000 Uiso 
H8 H 0.7594 0.2024 1.0298 0.0321 1.0000 Uiso 
H11 H 0.1866 0.3467 0.9907 0.0265 1.0000 Uiso 
H3 H 0.7508 0.0244 0.5468 0.0239 1.0000 Uiso 
H12 H 0.4337 0.3180 1.0755 0.0263 1.0000 Uiso 
H2 H 0.5055 -0.3713 0.8069 0.0500 1.0000 Uiso 
H1 H 0.7295 -0.3750 0.8075 0.0500 1.0000 Uiso 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.00508(8) 0.01067(8) 0.00903(8) -0.00326(5) -0.00083(5) -0.00113(5) 
S1 0.0112(4) 0.0224(5) 0.0133(5) -0.0064(4) -0.0014(3) -0.0003(4) 
S2 0.0089(4) 0.0164(5) 0.0129(4) -0.0061(4) -0.0011(3) -0.0009(3) 
O1 0.0169(15) 0.0184(15) 0.0157(14) -0.0020(11) -0.0048(11) -0.0014(11) 
O2 0.0186(15) 0.0179(15) 0.0134(14) -0.0048(11) 0.0013(11) -0.0042(12) 
O9 0.0256(17) 0.0336(19) 0.0170(16) 0.0003(14) -0.0033(13) 0.0030(14) 
O6 0.0186(15) 0.0200(15) 0.0187(15) -0.0109(12) -0.0020(12) 0.0006(12) 
O7 0.0121(14) 0.0313(17) 0.0181(15) -0.0108(13) -0.0033(12) -0.0042(12) 
C8 0.020(2) 0.016(2) 0.019(2) -0.0048(16) -0.0034(17) -0.0013(16) 
C5 0.019(2) 0.017(2) 0.021(2) 0.0001(16) -0.0005(17) -0.0007(16) 
C4 0.016(2) 0.017(2) 0.022(2) -0.0017(16) -0.0027(16) -0.0032(15) 
O10 0.040(2) 0.0173(16) 0.0225(17) -0.0027(13) -0.0058(15) -0.0009(14) 
C2 0.020(2) 0.016(2) 0.023(2) -0.0027(16) -0.0030(17) -0.0022(16) 
C3 0.019(2) 0.0154(19) 0.017(2) -0.0018(15) -0.0033(16) -0.0016(16) 
O4 0.0099(14) 0.0302(17) 0.0179(15) -0.0116(13) -0.0014(11) -0.0030(12) 
O3 0.0124(14) 0.0259(16) 0.0154(14) -0.0051(12) -0.0023(11) -0.0030(12) 
O8 0.0211(17) 0.0294(18) 0.0297(18) -0.0159(14) -0.0012(14) -0.0032(14) 
N2 0.026(2) 0.0239(19) 0.0170(18) -0.0064(15) -0.0024(15) 0.0006(16) 
C1 0.023(2) 0.021(2) 0.018(2) -0.0037(16) -0.0055(17) -0.0075(17) 
C9 0.019(2) 0.021(2) 0.021(2) -0.0029(17) -0.0022(17) -0.0015(17) 
C7 0.023(2) 0.028(2) 0.027(2) -0.0081(19) -0.0101(19) 0.0033(19) 
C6 0.024(2) 0.035(3) 0.024(2) -0.013(2) -0.0089(19) 0.001(2) 
N1 0.024(2) 0.0198(18) 0.0167(18) -0.0042(14) -0.0037(15) 0.0013(15) 
C10 0.024(2) 0.023(2) 0.020(2) -0.0023(17) -0.0007(18) -0.0019(18) 
O11 0.0134(14) 0.0315(17) 0.0162(15) -0.0050(13) -0.0022(11) -0.0057(12) 
O5 0.0101(14) 0.0367(19) 0.0192(16) -0.0099(13) 0.0006(12) -0.0041(13) 
_refine_ls_extinction_coef 13.8(11) 
_refine_ls_extinction_method 
'Larson 1970 Crystallographic Computing eq 22'
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 . O1 . 1.767(3)    yes
U1 . O2 . 1.779(3)    yes
U1 . O6 . 2.322(3)    yes
U1 . O7 . 2.336(3)    yes
U1 . O4 . 2.421(3)    yes
U1 . O3 . 2.442(3)    yes
U1 . O5 . 2.336(3)    yes
S1 . O9 . 1.448(4)    yes
S1 . O4 . 1.516(3)    yes
S1 . O3 . 1.510(3)    yes
S1 . O8 . 1.445(4)    yes
S2 . O6 . 1.489(3)    yes
S2 . O7 2_746 1.484(3)    yes
S2 . O10 . 1.444(3)    yes
S2 . O5 2_846 1.484(3)    yes
C8 . C3 . 1.483(6)    yes
C8 . C9 . 1.400(6)    yes
C8 . C7 . 1.399(6)    yes
C5 . C4 . 1.383(6)    yes
C5 . N1 . 1.341(6)    yes
C4 . C3 . 1.393(6)    yes
C2 . C3 . 1.386(6)    yes
C2 . C1 . 1.379(6)    yes
N2 . C6 . 1.353(6)    yes
N2 . C10 . 1.336(6)    yes
C1 . N1 . 1.345(6)    yes
C9 . C10 . 1.388(6)    yes
C7 . C6 . 1.380(7)    yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . U1 . O2 . 179.39(14)    yes
O1 . U1 . O6 . 92.90(12)    yes
O2 . U1 . O6 . 86.74(12)    yes
O1 . U1 . O7 . 87.60(13)    yes
O2 . U1 . O7 . 91.84(13)    yes
O6 . U1 . O7 . 79.24(11)    yes
O1 . U1 . O4 . 87.57(12)    yes
O2 . U1 . O4 . 92.98(12)    yes
O6 . U1 . O4 . 152.1(1)    yes
O7 . U1 . O4 . 128.6(1)    yes
O1 . U1 . O3 . 92.42(12)    yes
O2 . U1 . O3 . 87.67(12)    yes
O6 . U1 . O3 . 150.5(1)    yes
O7 . U1 . O3 . 72.0(1)    yes
O4 . U1 . O3 . 57.2(1)    yes
O1 . U1 . O5 . 90.51(13)    yes
O2 . U1 . O5 . 89.90(13)    yes
O6 . U1 . O5 . 79.25(11)    yes
O7 . U1 . O5 . 158.29(11)    yes
O4 . U1 . O5 . 72.9(1)    yes
O3 . U1 . O5 . 129.7(1)    yes
O9 . S1 . O4 . 111.1(2)    yes
O9 . S1 . O3 . 110.4(2)    yes
O4 . S1 . O3 . 100.52(17)    yes
O9 . S1 . O8 . 112.4(2)    yes
O4 . S1 . O8 . 110.19(19)    yes
O3 . S1 . O8 . 111.6(2)    yes
O6 . S2 . O7 2_746 107.42(18)    yes
O6 . S2 . O10 . 111.33(19)    yes
O7 2_746 S2 . O10 . 111.6(2)    yes
O6 . S2 . O5 2_846 107.50(19)    yes
O7 2_746 S2 . O5 2_846 106.06(18)    yes
O10 . S2 . O5 2_846 112.6(2)    yes
U1 . O6 . S2 . 149.9(2)    yes
U1 . O7 . S2 2_746 148.87(19)    yes
C3 . C8 . C9 . 120.3(4)    yes
C3 . C8 . C7 . 120.8(4)    yes
C9 . C8 . C7 . 118.9(4)    yes
C4 . C5 . N1 . 119.4(4)    yes
C4 . C5 . H7 . 120.213    no
N1 . C5 . H7 . 120.430    no
C5 . C4 . C3 . 119.1(4)    yes
C5 . C4 . H6 . 120.613    no
C3 . C4 . H6 . 120.310    no
C3 . C2 . C1 . 118.8(4)    yes
C3 . C2 . H5 . 120.504    no
C1 . C2 . H5 . 120.717    no
C8 . C3 . C4 . 119.8(4)    yes
C8 . C3 . C2 . 120.2(4)    yes
C4 . C3 . C2 . 120.1(4)    yes
U1 . O4 . S1 . 101.30(14)    yes
U1 . O3 . S1 . 100.61(15)    yes
C6 . N2 . C10 . 122.7(4)    yes
C2 . C1 . N1 . 119.9(4)    yes

#===END

data_CRYSTALS_cif-USO-7 

_database_code_CSD	194172

_audit_creation_date        02-25-01
_audit_creation_method CRYSTALS_ver_12-03-99
#============================================================= 
_cell_length_a                    6.8234(1)
_cell_angle_alpha                 101.3691(6)
_cell_length_b                    8.7384(1)
_cell_angle_beta                  98.1340(6)
_cell_length_c                    19.2381(4)
_cell_angle_gamma                 90.0480(11)
_cell_volume                        1112.8
_symmetry_cell_setting            'Triclinic ' 
_symmetry_space_group_name_H-M    'P -1 ' 
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
'U   '  -10.6730    9.6540   36.0228    0.5293
23.4128    3.3253   14.9491   16.0927    4.1880  100.6130   13.3966
'International_Tables_Vol_IV_Table_2.2B'
'S   '    0.1246    0.1234    6.9053    1.4679
5.2034   22.2151    1.4379    0.2536    1.5863   56.1720    0.8669
'International_Tables_Vol_IV_Table_2.2B'
'O   '    0.0106    0.0060    3.0485   13.2771
2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0061    0.0033   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
'C   '    0.0033    0.0016    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum             ' C6 H24 N2 O19 S3 U2 '
_chemical_formula_moiety          ' C6 H24 N2 O19 S3 U2 '
_chemical_compound_source
;
?
;
_chemical_formula_weight           1000.51
_cell_measurement_reflns_used         4566
_cell_measurement_theta_min              5
_cell_measurement_theta_max             27
_cell_measurement_temperature          150
_cell_formula_units_Z                    2
_exptl_crystal_description        ' plate ' 
_exptl_crystal_colour             ' yellow ' 
_exptl_crystal_size_min           0.04 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_max           0.35 
_exptl_crystal_density_diffrn     2.986 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_F_000              875.239 
_exptl_absorpt_coefficient_mu     14.906 
# Sheldrick geometric definitions 0.17 0.55 
_diffrn_measurement_device_type 
; 
Enraf Nonius Kappa CCD 
; 
_diffrn_radiation_monochromator   graphite 
_computing_data_collection 
; 
COLLECT (Nonius BV, 1997) 
; 
_computing_data_reduction 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_cell_refinement 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_structure_solution 
; 
STRUCTURE SOLUTION 
; 
_diffrn_measurement_method        \w 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.17 
_exptl_absorpt_correction_T_max   0.55 
_diffrn_standards_interval_time   0 
_diffrn_standards_interval_count  0 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         0.00 
_diffrn_ambient_temperature        150
_diffrn_reflns_number             9209 
_reflns_number_total              5016 
_diffrn_reflns_av_R_equivalents   0.02 
# Number of reflections with Friedels Law is 5016 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 5097 
_diffrn_measured_fraction_theta_max 0.984 
_reflns_number_gt                 4340 
_diffrn_reflns_theta_min          5.13 
_diffrn_reflns_theta_max          27.47 
_diffrn_reflns_limit_h_min        -8 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_reflns_limit_h_min               -8 
_reflns_limit_h_max               8 
_reflns_limit_k_min               -11 
_reflns_limit_k_max               11 
_reflns_limit_l_min               0 
_reflns_limit_l_max               24 
_refine_diff_density_min          -4.18 
_refine_diff_density_max          5.25 
_reflns_threshold_expression      >3.00\s(I)
_refine_ls_number_reflns          4340 
_refine_ls_number_parameters      290 
_refine_ls_R_factor_gt            0.0441 
_refine_ls_wR_factor_ref          0.1211 
_refine_ls_goodness_of_fit_ref    0.9666 
_refine_ls_shift/su_max           0.000217 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
40.7     61.1     34.3     10.0    
;
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
## -------------------REFERENCES ----------------------## 
## Insert your own references - in alphabetic order 
_publ_section_references 
; 


User-defined structure solution reference 


COLLECT Software, Nonius BV 1997-2001) 


Otwinowski, Z. & Minor, W. (1996), Processing of X-ray 
Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. 


Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper 
R.I. (2001) CRYSTALS 
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. 


Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical 
Crystallography Laboratory, OXFORD, UK. 
; 

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
U1 U 0.22758(4) 0.23494(3) 0.436342(15) 0.0069 1.0000 Uani 
U2 U 0.29205(4) -0.35153(3) 0.119713(15) 0.0089 1.0000 Uani 
S2 S 0.6284(3) -0.0746(2) 0.24982(11) 0.0122 1.0000 Uani 
S1 S 0.7499(3) 0.3343(2) 0.49252(11) 0.0112 1.0000 Uani 
S3 S -0.2344(3) -0.3638(2) 0.05380(11) 0.0141 1.0000 Uani 
O13 O -0.0557(9) -0.3788(8) 0.1065(3) 0.0187 1.0000 Uani 
O1 O 0.268(1) 0.2207(7) 0.5274(3) 0.0181 1.0000 Uani 
O16 O 0.8089(9) -0.0346(7) 0.2236(4) 0.0179 1.0000 Uani 
O18 O 0.6738(9) -0.0800(7) 0.3262(4) 0.0173 1.0000 Uani 
O14 O 0.1616(9) -0.1742(7) 0.2191(4) 0.0222 1.0000 Uani 
O5 O 0.5687(8) 0.2879(7) 0.4406(4) 0.0168 1.0000 Uani 
O3 O -0.0875(8) 0.3406(7) 0.4496(4) 0.0165 1.0000 Uani 
O9 O 0.279(1) -0.1984(9) 0.0731(4) 0.0257 1.0000 Uani 
O7 O -0.0049(8) 0.0171(7) 0.4195(3) 0.0154 1.0000 Uani 
O17 O 0.4712(9) 0.0339(7) 0.2369(4) 0.0223 1.0000 Uani 
O2 O 0.1823(9) 0.2464(7) 0.3445(3) 0.0165 1.0000 Uani 
O15 O 0.5551(9) -0.2367(6) 0.2108(3) 0.0145 1.0000 Uani 
O10 O 0.3076(9) -0.5043(7) 0.1700(3) 0.0161 1.0000 Uani 
O4 O 0.2738(9) 0.5087(7) 0.4652(4) 0.0214 1.0000 Uani 
O11 O 0.5957(8) -0.4285(7) 0.0810(4) 0.0182 1.0000 Uani 
O6 O 0.3944(9) -0.0071(7) 0.4091(4) 0.0206 1.0000 Uani 
O8 O 0.7903(9) 0.2263(7) 0.5410(4) 0.0190 1.0000 Uani 
O19 O -0.2627(12) -0.2049(9) 0.0467(5) 0.0414 1.0000 Uani 
O12 O 0.2077(11) -0.5376(12) 0.0144(5) 0.0451 1.0000 Uani 
N1 N 0.7041(12) -0.4831(8) 0.2789(4) 0.0211 1.0000 Uani 
N2 N 0.8096(12) -0.8260(9) 0.1358(5) 0.0220 1.0000 Uani 
C1 C 0.5543(15) -0.4616(11) 0.3293(5) 0.0233 1.0000 Uani 
C2 C 0.9017(14) -0.4192(11) 0.3179(6) 0.0279 1.0000 Uani 
C4 C 0.8513(14) -0.6716(11) 0.1884(5) 0.0237 1.0000 Uani 
C3 C 0.7094(13) -0.6505(9) 0.2436(5) 0.0198 1.0000 Uani 
C5 C 0.6171(16) -0.8306(12) 0.0871(5) 0.0292 1.0000 Uani 
C6 C 0.9789(17) -0.8615(13) 0.0945(6) 0.0345 1.0000 Uani 
H3 H 0.4226(15) -0.5049(11) 0.3033(5) 0.0274 1.0000 Uiso 
H4 H 0.5964(15) -0.5184(11) 0.3697(5) 0.0274 1.0000 Uiso 
H5 H 0.5436(15) -0.3477(11) 0.3499(5) 0.0274 1.0000 Uiso 
H6 H 1.0024(14) -0.4338(11) 0.2829(6) 0.0278 1.0000 Uiso 
H7 H 0.9464(14) -0.4757(11) 0.3572(6) 0.0278 1.0000 Uiso 
H8 H 0.8936(14) -0.3050(11) 0.3375(6) 0.0278 1.0000 Uiso 
H11 H 0.9910(14) -0.6693(11) 0.2143(5) 0.0238 1.0000 Uiso 
H12 H 0.8372(14) -0.5842(11) 0.1615(5) 0.0238 1.0000 Uiso 
H9 H 0.7528(13) -0.7149(9) 0.2801(5) 0.0234 1.0000 Uiso 
H10 H 0.5738(13) -0.6871(9) 0.2179(5) 0.0234 1.0000 Uiso 
H13 H 0.5956(16) -0.9359(12) 0.0539(5) 0.0310 1.0000 Uiso 
H14 H 0.5034(16) -0.8140(12) 0.1162(5) 0.0310 1.0000 Uiso 
H15 H 0.6164(16) -0.7475(12) 0.0581(5) 0.0310 1.0000 Uiso 
H16 H 0.9569(17) -0.9637(13) 0.0607(6) 0.0426 1.0000 Uiso 
H17 H 1.1073(17) -0.8681(13) 0.1294(6) 0.0426 1.0000 Uiso 
H18 H 1.0005(17) -0.7765(13) 0.0683(6) 0.0426 1.0000 Uiso 
H2 H 0.7967(12) -0.9088(9) 0.1652(5) 0.0246 1.0000 Uiso 
H1 H 0.6674(12) -0.4222(8) 0.2399(4) 0.0209 1.0000 Uiso 
H24 H 0.2605(9) -0.1016(7) 0.2389(4) 0.0500 1.0000 Uiso 
H23 H 0.0278(9) -0.1803(7) 0.2343(4) 0.0256 1.0000 Uiso 
H19 H 0.3527(9) -0.0927(7) 0.4320(4) 0.0271 1.0000 Uiso 
H20 H 0.4987(9) -0.0217(7) 0.3767(4) 0.0271 1.0000 Uiso 
H22 H 0.0657(8) -0.0746(7) 0.4338(3) 0.0190 1.0000 Uiso 
H21 H -0.1494(8) 0.0185(7) 0.4011(3) 0.0190 1.0000 Uiso 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.00355(18) 0.00385(18) 0.0138(2) 0.00274(11) 0.00179(11) 0.0008(1) 
U2 0.00408(19) 0.01080(19) 0.01193(19) 0.00297(12) 0.00091(12) 0.00094(11) 
S2 0.0086(8) 0.0077(8) 0.020(1) 0.0030(7) 0.0026(7) 0.0004(6) 
S1 0.0052(8) 0.0069(8) 0.0226(9) 0.0046(7) 0.0032(7) 0.0009(6) 
S3 0.0077(8) 0.0166(9) 0.0174(9) 0.0022(7) 0.0014(7) -0.0002(7) 
O13 0.010(3) 0.027(3) 0.019(3) 0.007(2) -0.003(2) -0.003(2) 
O1 0.023(3) 0.013(3) 0.019(3) 0.005(2) 0.004(2) 0.003(2) 
O16 0.012(3) 0.016(3) 0.028(3) 0.008(2) 0.006(2) -0.002(2) 
O18 0.007(3) 0.019(3) 0.024(3) 0.002(2) -0.000(2) 0.000(2) 
O14 0.011(3) 0.020(3) 0.034(4) 0.000(3) 0.004(2) -0.001(2) 
O5 0.006(3) 0.016(3) 0.029(3) 0.006(2) 0.002(2) -0.003(2) 
O3 0.007(3) 0.013(3) 0.033(3) 0.011(2) 0.009(2) 0.000(2) 
O9 0.017(3) 0.036(4) 0.035(4) 0.026(3) 0.013(3) 0.011(3) 
O7 0.011(3) 0.013(3) 0.023(3) 0.007(2) -0.002(2) -0.001(2) 
O17 0.013(3) 0.011(3) 0.043(4) 0.005(3) 0.005(3) 0.003(2) 
O2 0.021(3) 0.016(3) 0.012(3) 0.001(2) 0.004(2) 0.001(2) 
O15 0.016(3) 0.005(2) 0.020(3) -0.001(2) -0.003(2) -0.001(2) 
O10 0.015(3) 0.015(3) 0.020(3) 0.004(2) 0.005(2) 0.001(2) 
O4 0.012(3) 0.007(3) 0.048(4) 0.008(3) 0.011(3) 0.004(2) 
O11 0.006(3) 0.018(3) 0.030(3) 0.004(3) 0.002(2) -0.000(2) 
O6 0.018(3) 0.011(3) 0.040(4) 0.011(3) 0.018(3) 0.005(2) 
O8 0.016(3) 0.014(3) 0.030(3) 0.013(3) 0.003(2) 0.004(2) 
O19 0.029(4) 0.027(4) 0.079(6) 0.030(4) 0.015(4) 0.003(3) 
O12 0.013(3) 0.072(6) 0.039(4) -0.019(4) 0.006(3) 0.006(4) 
N1 0.026(4) 0.010(3) 0.026(4) 0.005(3) -0.001(3) 0.001(3) 
N2 0.025(4) 0.011(3) 0.033(4) 0.009(3) 0.007(3) 0.006(3) 
C1 0.025(5) 0.024(5) 0.022(4) 0.006(4) 0.006(4) -0.000(4) 
C2 0.016(4) 0.019(4) 0.044(6) 0.001(4) -0.006(4) 0.001(3) 
C4 0.022(4) 0.018(4) 0.033(5) 0.005(4) 0.006(4) -0.005(3) 
C3 0.022(4) 0.008(4) 0.028(4) 0.003(3) -0.005(3) -0.007(3) 
C5 0.034(5) 0.032(5) 0.016(4) -0.005(4) -0.002(4) 0.003(4) 
C6 0.039(6) 0.032(5) 0.036(6) 0.002(4) 0.022(5) -0.001(4) 
_refine_ls_extinction_coef 22.7(24) 
_refine_ls_extinction_method 
'Larson 1970 Crystallographic Computing eq 22'
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 . O1 . 1.764(6)    yes
U1 . O5 . 2.360(6)    yes
U1 . O3 . 2.367(6)    yes
U1 . O7 . 2.419(6)    yes
U1 . O2 . 1.773(6)    yes
U1 . O4 . 2.357(6)    yes
U1 . O6 . 2.404(6)    yes
U2 . O13 . 2.357(6)    yes
U2 . O14 . 2.482(6)    yes
U2 . O9 . 1.748(6)    yes
U2 . O15 . 2.390(6)    yes
U2 . O10 . 1.791(6)    yes
U2 . O11 . 2.354(6)    yes
U2 . O12 . 2.334(8)    yes
S2 . O16 . 1.463(6)    yes
S2 . O18 . 1.468(7)    yes
S2 . O17 . 1.460(6)    yes
S2 . O15 . 1.515(5)    yes
S1 . O5 . 1.476(6)    yes
S1 . O3 1_655 1.482(6)    yes
S1 . O4 2_666 1.472(6)    yes
S1 . O8 . 1.453(6)    yes
S3 . O13 . 1.495(6)    yes
S3 . O11 1_455 1.492(6)    yes
S3 . O19 . 1.432(7)    yes
S3 . O12 2_545 1.456(8)    yes
N1 . C1 . 1.492(12)    yes
N1 . C2 . 1.497(12)    yes
N1 . C3 . 1.49(1)    yes
N2 . C4 . 1.518(12)    yes
N2 . C5 . 1.497(13)    yes
N2 . C6 . 1.492(13)    yes
C4 . C3 . 1.520(14)    yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . U1 . O5 . 90.0(3)    yes
O1 . U1 . O3 . 90.8(3)    yes
O5 . U1 . O3 . 146.4(2)    yes
O1 . U1 . O7 . 86.2(2)    yes
O5 . U1 . O7 . 140.6(2)    yes
O3 . U1 . O7 . 72.92(19)    yes
O1 . U1 . O2 . 178.8(3)    yes
O5 . U1 . O2 . 91.0(3)    yes
O3 . U1 . O2 . 88.7(3)    yes
O7 . U1 . O2 . 92.6(2)    yes
O1 . U1 . O4 . 92.1(3)    yes
O5 . U1 . O4 . 73.2(2)    yes
O3 . U1 . O4 . 73.2(2)    yes
O7 . U1 . O4 . 146.1(2)    yes
O2 . U1 . O4 . 88.8(3)    yes
O1 . U1 . O6 . 88.4(3)    yes
O5 . U1 . O6 . 70.7(2)    yes
O3 . U1 . O6 . 142.8(2)    yes
O7 . U1 . O6 . 70.0(2)    yes
O2 . U1 . O6 . 91.4(2)    yes
O4 . U1 . O6 . 143.9(2)    yes
O13 . U2 . O14 . 69.6(2)    yes
O13 . U2 . O9 . 92.1(3)    yes
O14 . U2 . O9 . 88.4(3)    yes
O13 . U2 . O15 . 137.5(2)    yes
O14 . U2 . O15 . 69.0(2)    yes
O9 . U2 . O15 . 95.9(3)    yes
O13 . U2 . O10 . 88.3(2)    yes
O14 . U2 . O10 . 90.2(2)    yes
O9 . U2 . O10 . 178.3(3)    yes
O15 . U2 . O10 . 82.7(2)    yes
O13 . U2 . O11 . 150.1(2)    yes
O14 . U2 . O11 . 140.1(2)    yes
O9 . U2 . O11 . 91.3(3)    yes
O15 . U2 . O11 . 71.4(2)    yes
O10 . U2 . O11 . 89.2(2)    yes
O13 . U2 . O12 . 75.4(2)    yes
O14 . U2 . O12 . 145.0(2)    yes
O9 . U2 . O12 . 92.2(4)    yes
O15 . U2 . O12 . 145.4(2)    yes
O10 . U2 . O12 . 89.5(3)    yes
O11 . U2 . O12 . 74.8(2)    yes
O16 . S2 . O18 . 109.5(4)    yes
O16 . S2 . O17 . 111.6(4)    yes
O18 . S2 . O17 . 111.5(4)    yes
O16 . S2 . O15 . 109.1(4)    yes
O18 . S2 . O15 . 107.0(3)    yes
O17 . S2 . O15 . 107.9(3)    yes
O5 . S1 . O3 1_655 106.2(4)    yes
O5 . S1 . O4 2_666 109.2(4)    yes
O3 1_655 S1 . O4 2_666 109.0(4)    yes
O5 . S1 . O8 . 111.9(4)    yes
O3 1_655 S1 . O8 . 111.6(3)    yes
O4 2_666 S1 . O8 . 108.9(4)    yes
O13 . S3 . O11 1_455 105.8(4)    yes
O13 . S3 . O19 . 111.6(5)    yes
O11 1_455 S3 . O19 . 111.9(4)    yes
O13 . S3 . O12 2_545 107.6(4)    yes
O11 1_455 S3 . O12 2_545 108.7(4)    yes
O19 . S3 . O12 2_545 111.1(6)    yes
U2 . O13 . S3 . 139.9(4)    yes
U1 . O5 . S1 . 140.9(4)    yes
U1 . O3 . S1 1_455 140.1(4)    yes
U2 . O15 . S2 . 137.8(3)    yes
U1 . O4 . S1 2_666 154.2(4)    yes
U2 . O11 . S3 1_655 140.3(4)    yes
U2 . O12 . S3 2_545 157.3(5)    yes
C1 . N1 . C2 . 109.8(8)    yes
C1 . N1 . C3 . 110.3(7)    yes
C2 . N1 . C3 . 112.7(7)    yes
C4 . N2 . C5 . 113.1(7)    yes
C4 . N2 . C6 . 109.5(8)    yes
C5 . N2 . C6 . 111.5(8)    yes
N2 . C4 . C3 . 110.9(7)    yes
N1 . C3 . C4 . 110.6(7)    yes

#===END

data_CRYSTALS_cif-USO-8 

_database_code_CSD	194173

_audit_creation_date        02-26-02
_audit_creation_method CRYSTALS_ver_12-03-99
#============================================================= 
_cell_length_a                    9.7683(3)
_cell_angle_alpha                 90
_cell_length_b                    10.0252(3)
_cell_angle_beta                  90
_cell_length_c                    19.9136(7)
_cell_angle_gamma                 90
_cell_volume                        1950.1
_symmetry_cell_setting            'Orthorhombic ' 
_symmetry_space_group_name_H-M    'P 21 21 21 ' 
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x+1/2,-y+1/2,-z'
'-x,y+1/2,-z+1/2'
'-x+1/2,-y,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
'U   '  -10.6730    9.6540   36.0228    0.5293
23.4128    3.3253   14.9491   16.0927    4.1880  100.6130   13.3966
'International_Tables_Vol_IV_Table_2.2B'
'S   '    0.1246    0.1234    6.9053    1.4679
5.2034   22.2151    1.4379    0.2536    1.5863   56.1720    0.8669
'International_Tables_Vol_IV_Table_2.2B'
'O   '    0.0106    0.0060    3.0485   13.2771
2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
'C   '    0.0033    0.0016    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0061    0.0033   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum             ' C6 H10 N4 O16 S3 U2 '
_chemical_formula_moiety          ' C6 H10 N4 O16 S3 U2 '
_chemical_compound_source
;
?
;
_chemical_formula_weight            966.42
_cell_measurement_reflns_used         2189
_cell_measurement_theta_min              5
_cell_measurement_theta_max             27
_cell_measurement_temperature          150
_cell_formula_units_Z                    4
_exptl_crystal_description        ' block ' 
_exptl_crystal_colour             ' yellow ' 
_exptl_crystal_size_min           0.10 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_max           0.10 
_exptl_crystal_density_diffrn     3.291 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_F_000              1654.469 
_exptl_absorpt_coefficient_mu     16.998 
# Sheldrick geometric definitions 0.18 0.18 
_diffrn_measurement_device_type 
; 
Enraf Nonius Kappa CCD 
; 
_diffrn_radiation_monochromator   graphite 
_computing_data_collection 
; 
COLLECT (Nonius BV, 1997) 
; 
_computing_data_reduction 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_cell_refinement 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_structure_solution 
; 
SHELXS 86 (Sheldrick, 1986) 
; 
_diffrn_measurement_method        \w 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.18 
_exptl_absorpt_correction_T_max   0.18 
_diffrn_standards_interval_time   0 
_diffrn_standards_interval_count  0 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         0.00 
_diffrn_ambient_temperature        150
_diffrn_reflns_number             4253 
_reflns_number_total              4130 
_diffrn_reflns_av_R_equivalents   0.00 
# Number of reflections with Friedels Law is 4130 
# Number of reflections without Friedels Law is 4130 
# Theoretical number of reflections is about 2233 
_diffrn_measured_fraction_theta_max 1.000 
_reflns_number_gt                 3366 
_diffrn_reflns_theta_min          5.10 
_diffrn_reflns_theta_max          27.47 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        24 
_reflns_limit_h_min               0 
_reflns_limit_h_max               12 
_reflns_limit_k_min               0 
_reflns_limit_k_max               13 
_reflns_limit_l_min               -25 
_reflns_limit_l_max               24 
_refine_diff_density_min          -2.72 
_refine_diff_density_max          2.75 
_reflns_threshold_expression      >3.00\s(I)
_refine_ls_number_reflns          3366 
_refine_ls_number_parameters      282 
_refine_ls_R_factor_gt            0.0315 
_refine_ls_wR_factor_ref          0.0708 
_refine_ls_goodness_of_fit_ref    0.8725 
_refine_ls_shift/su_max           0.001013 
_refine_ls_abs_structure_Flack    '0.004(12)' 
_refine_ls_abs_structure_details  'Flack, 0 Friedel-pairs' 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979, 
5.77     6.92     2.90    0.180    
;
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
## -------------------REFERENCES ----------------------## 
## Insert your own references - in alphabetic order 
_publ_section_references 
; 


COLLECT Software, Nonius BV 1997-2001) 


Otwinowski, Z. & Minor, W. (1996), Processing of X-ray 
Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. 


Sheldrick, G.M. (1986). SHELXS86. Program for the solution of 
crystal structures. Univ. of Gottingen, Federal Republic of Germany. 


Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper 
R.I. (2001) CRYSTALS 
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. 


Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical 
Crystallography Laboratory, OXFORD, UK. 
; 

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
U2 U 0.05218(5) 0.71810(3) 0.69656(2) 0.0085 1.0000 Uani 
U1 U 0.55074(5) 0.82471(4) 0.80466(2) 0.0088 1.0000 Uani 
S1 S 0.4073(3) 0.6746(3) 0.65390(15) 0.0105 1.0000 Uani 
O3 O 0.429(1) 0.695(1) 0.7271(5) 0.0176 1.0000 Uani 
O13 O -0.071(1) 0.8468(9) 0.7747(4) 0.0140 1.0000 Uani 
O8 O 0.129(1) 0.6455(9) 0.7664(4) 0.0177 1.0000 Uani 
O2 O 0.4753(9) 0.7548(9) 0.8767(4) 0.0148 1.0000 Uani 
O1 O 0.631(1) 0.8958(9) 0.7340(5) 0.0200 1.0000 Uani 
O9 O -0.0231(9) 0.7885(9) 0.6243(4) 0.0135 1.0000 Uani 
O14 O 0.1654(9) 0.9384(9) 0.7023(4) 0.0165 1.0000 Uani 
O4 O 0.3352(9) 1.1080(9) 0.7018(5) 0.0212 1.0000 Uani 
O10 O 0.2627(9) 0.708(1) 0.6397(5) 0.0204 1.0000 Uani 
O5 O -0.2370(11) 0.836(1) 0.8629(5) 0.0242 1.0000 Uani 
O12 O -0.162(1) 0.6037(9) 0.7109(4) 0.0176 1.0000 Uani 
O11 O 0.0705(11) 0.5139(8) 0.6392(4) 0.0192 1.0000 Uani 
O7 O 0.3357(9) 0.9382(9) 0.7881(5) 0.0188 1.0000 Uani 
O6 O 0.4302(11) 0.5319(8) 0.6396(4) 0.0206 1.0000 Uani 
S2 S 0.2501(3) 1.0225(3) 0.74564(14) 0.0103 1.0000 Uani 
S3 S -0.0949(3) 0.8699(3) 0.84693(16) 0.0110 1.0000 Uani 
O16 O -0.004(1) 0.7931(9) 0.8897(5) 0.0215 1.0000 Uani 
O15 O 0.495(1) 0.7551(11) 0.6131(5) 0.0267 1.0000 Uani 
N2 N 0.6592(13) 0.9147(11) 0.0785(6) 0.0201 1.0000 Uani 
N1 N 0.8121(12) 1.0658(13) 0.0725(6) 0.0213 1.0000 Uani 
C1 C 0.7477(18) 0.9867(15) 0.1142(7) 0.0260 1.0000 Uani 
N3 N 0.2737(15) 0.0183(15) 0.0583(7) 0.0322 1.0000 Uani 
C6 C 0.2704(18) 0.0422(17) -0.0494(8) 0.0330 1.0000 Uani 
N4 N 0.1703(15) -0.0400(14) -0.0293(7) 0.0323 1.0000 Uani 
C3 C 0.6676(16) 0.9478(16) 0.0126(7) 0.0258 1.0000 Uani 
C2 C 0.7712(17) 1.0474(17) 0.0103(8) 0.0288 1.0000 Uani 
C5 C 0.3355(19) 0.0793(18) 0.0060(8) 0.0338 1.0000 Uani 
C4 C 0.171(2) -0.0502(18) 0.036(1) 0.0395 1.0000 Uani 
H3 H 0.7598 0.9831 0.1639 0.0291 1.0000 Uiso 
H6 H 0.3001 0.0256 0.1065 0.0281 1.0000 Uiso 
H10 H 0.2906 0.0690 -0.0974 0.0390 1.0000 Uiso 
H5 H 0.6153 0.9091 -0.0266 0.0336 1.0000 Uiso 
H4 H 0.8028 1.0970 -0.0307 0.0324 1.0000 Uiso 
H9 H 0.4171 0.1408 0.0091 0.0521 1.0000 Uiso 
H8 H 0.1067 -0.1012 0.0641 0.0506 1.0000 Uiso 
H2 H 0.5949 0.8463 0.0978 0.0248 1.0000 Uiso 
H1 H 0.8845 1.1313 0.0861 0.0248 1.0000 Uiso 
H7 H 0.1042 -0.0870 -0.0598 0.0388 1.0000 Uiso 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U2 0.00817(19) 0.0086(2) 0.0087(2) 0.00031(16) -0.0018(6) 0.00000(15) 
U1 0.00823(19) 0.0091(2) 0.0091(2) 0.00067(16) -0.0018(6) -0.00020(15) 
S1 0.0097(14) 0.0116(15) 0.0102(14) -0.0006(11) -0.0020(11) -0.000(1) 
O3 0.012(5) 0.021(5) 0.020(5) 0.001(3) 0.000(4) 0.003(4) 
O13 0.014(5) 0.011(4) 0.016(4) -0.002(3) 0.001(4) 0.001(3) 
O8 0.024(5) 0.017(5) 0.012(5) 0.006(3) -0.002(4) 0.001(4) 
O2 0.016(5) 0.013(4) 0.015(4) 0.005(3) -0.008(4) -0.001(3) 
O1 0.020(5) 0.015(5) 0.025(5) 0.000(4) 0.004(4) -0.009(4) 
O9 0.014(5) 0.015(4) 0.012(4) -0.001(3) -0.000(3) -0.001(3) 
O14 0.018(4) 0.030(5) 0.002(4) -0.004(4) -0.005(4) -0.003(3) 
O4 0.020(5) 0.021(5) 0.023(5) 0.005(4) 0.000(5) -0.006(3) 
O10 0.005(4) 0.040(6) 0.017(5) 0.008(4) -0.002(4) 0.009(4) 
O5 0.024(6) 0.033(6) 0.016(5) 0.004(4) 0.001(4) -0.015(4) 
O12 0.022(5) 0.022(5) 0.009(5) 0.002(3) -0.004(3) -0.006(4) 
O11 0.025(6) 0.014(4) 0.018(4) 0.007(3) 0.003(4) 0.009(4) 
O7 0.012(4) 0.016(5) 0.028(6) 0.004(4) -0.004(4) 0.003(3) 
O6 0.033(6) 0.011(4) 0.018(4) 0.006(3) 0.006(4) 0.006(4) 
S2 0.0093(12) 0.0081(12) 0.0135(13) -0.0017(11) -0.0015(13) 0.002(1) 
S3 0.0101(14) 0.0094(15) 0.0134(15) 0.0004(11) -0.0023(12) 0.002(1) 
O16 0.023(5) 0.020(5) 0.022(5) 0.001(4) -0.008(4) 0.013(4) 
O15 0.023(5) 0.033(6) 0.024(5) 0.006(4) -0.000(4) -0.020(4) 
N2 0.026(6) 0.020(6) 0.014(6) 0.003(4) -0.006(5) -0.013(5) 
N1 0.019(6) 0.034(7) 0.011(6) 0.004(5) -0.006(5) -0.011(5) 
C1 0.032(8) 0.024(8) 0.022(7) -0.003(6) 0.003(7) -0.009(6) 
N3 0.04(1) 0.039(8) 0.021(6) 0.001(6) -0.001(6) 0.005(6) 
C6 0.04(1) 0.03(1) 0.027(8) 0.009(7) 0.011(7) -0.002(7) 
N4 0.036(8) 0.036(8) 0.025(7) -0.001(6) -0.022(6) -0.002(6) 
C3 0.025(8) 0.038(9) 0.014(7) -0.000(6) -0.006(6) -0.009(6) 
C2 0.025(9) 0.04(1) 0.021(8) 0.007(6) 0.012(6) -0.007(7) 
C5 0.04(1) 0.05(1) 0.015(7) -0.007(6) 0.000(7) -0.021(8) 
C4 0.048(11) 0.031(9) 0.04(1) 0.014(7) 0.009(9) -0.015(8) 
_refine_ls_extinction_coef 33.0(18) 
_refine_ls_extinction_method 
'Larson 1970 Crystallographic Computing eq 22'
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U2 . O13 . 2.351(9)    yes
U2 . O8 . 1.739(9)    yes
U2 . O9 . 1.763(9)    yes
U2 . O14 . 2.472(9)    yes
U2 . O10 . 2.35(1)    yes
U2 . O12 . 2.400(9)    yes
U2 . O11 . 2.350(9)    yes
U1 . O3 . 2.34(1)    yes
U1 . O2 . 1.758(9)    yes
U1 . O1 . 1.761(9)    yes
U1 . O4 3_646 2.445(8)    yes
U1 . O5 1_655 2.378(11)    yes
U1 . O7 . 2.412(9)    yes
U1 . O6 3_656 2.362(8)    yes
S1 . O3 . 1.488(9)    yes
S1 . O10 . 1.478(9)    yes
S1 . O6 . 1.476(9)    yes
S1 . O15 . 1.43(1)    yes
O13 . S3 . 1.476(9)    yes
O14 . S2 . 1.463(9)    yes
O4 . S2 . 1.48(1)    yes
O5 . S3 . 1.465(11)    yes
O12 . S2 3_546 1.470(9)    yes
O11 . S3 3_546 1.489(9)    yes
O7 . S2 . 1.458(9)    yes
S3 . O16 . 1.453(9)    yes
N2 . C1 . 1.332(19)    yes
N2 . C3 . 1.357(19)    yes
N1 . C1 . 1.309(19)    yes
N1 . C2 . 1.31(2)    yes
N3 . C5 . 1.35(2)    yes
N3 . C4 . 1.29(2)    yes
C6 . N4 . 1.34(2)    yes
C6 . C5 . 1.33(2)    yes
N4 . C4 . 1.30(2)    yes
C3 . C2 . 1.42(2)    yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O13 . U2 . O8 . 85.3(4)    yes
O13 . U2 . O9 . 96.2(4)    yes
O8 . U2 . O9 . 178.5(4)    yes
O13 . U2 . O14 . 73.0(3)    yes
O8 . U2 . O14 . 98.3(4)    yes
O9 . U2 . O14 . 82.3(3)    yes
O13 . U2 . O10 . 142.2(3)    yes
O8 . U2 . O10 . 89.5(4)    yes
O9 . U2 . O10 . 89.4(4)    yes
O14 . U2 . O10 . 70.8(3)    yes
O13 . U2 . O12 . 74.9(3)    yes
O8 . U2 . O12 . 94.5(4)    yes
O9 . U2 . O12 . 85.7(3)    yes
O14 . U2 . O12 . 144.2(3)    yes
O10 . U2 . O12 . 142.9(3)    yes
O13 . U2 . O11 . 147.0(3)    yes
O8 . U2 . O11 . 89.5(4)    yes
O9 . U2 . O11 . 89.1(4)    yes
O14 . U2 . O11 . 140.0(3)    yes
O10 . U2 . O11 . 70.2(4)    yes
O12 . U2 . O11 . 73.0(3)    yes
O3 . U1 . O2 . 96.0(4)    yes
O3 . U1 . O1 . 85.6(4)    yes
O2 . U1 . O1 . 178.2(4)    yes
O3 . U1 . O4 3_646 72.8(3)    yes
O2 . U1 . O4 3_646 83.1(4)    yes
O1 . U1 . O4 3_646 96.6(4)    yes
O3 . U1 . O5 1_655 142.2(4)    yes
O2 . U1 . O5 1_655 89.2(4)    yes
O1 . U1 . O5 1_655 89.0(4)    yes
O4 3_646 U1 . O5 1_655 70.7(3)    yes
O3 . U1 . O7 . 74.3(3)    yes
O2 . U1 . O7 . 86.3(4)    yes
O1 . U1 . O7 . 95.0(4)    yes
O4 3_646 U1 . O7 . 144.0(3)    yes
O5 1_655 U1 . O7 . 143.5(3)    yes
O3 . U1 . O6 3_656 146.8(3)    yes
O2 . U1 . O6 3_656 90.0(4)    yes
O1 . U1 . O6 3_656 89.1(4)    yes
O4 3_646 U1 . O6 3_656 140.3(3)    yes
O5 1_655 U1 . O6 3_656 70.2(4)    yes
O7 . U1 . O6 3_656 73.6(3)    yes
O3 . S1 . O10 . 107.1(6)    yes
O3 . S1 . O6 . 107.6(6)    yes
O10 . S1 . O6 . 109.0(6)    yes
O3 . S1 . O15 . 113.0(6)    yes
O10 . S1 . O15 . 109.6(6)    yes
O6 . S1 . O15 . 110.3(6)    yes
U1 . O3 . S1 . 142.9(6)    yes
U2 . O13 . S3 . 144.4(5)    yes
U2 . O14 . S2 . 142.6(5)    yes
U1 3_656 O4 . S2 . 143.3(6)    yes
U2 . O10 . S1 . 138.9(6)    yes
U1 1_455 O5 . S3 . 137.0(6)    yes
U2 . O12 . S2 3_546 147.9(5)    yes
U2 . O11 . S3 3_546 140.0(5)    yes
U1 . O7 . S2 . 148.4(6)    yes
U1 3_646 O6 . S1 . 140.7(5)    yes
O14 . S2 . O4 . 107.6(5)    yes
O14 . S2 . O12 3_556 109.5(5)    yes
O4 . S2 . O12 3_556 111.0(5)    yes
O14 . S2 . O7 . 109.4(5)    yes
O4 . S2 . O7 . 110.8(5)    yes
O12 3_556 S2 . O7 . 108.4(5)    yes
O13 . S3 . O5 . 109.0(6)    yes
O13 . S3 . O11 3_556 107.9(5)    yes
O5 . S3 . O11 3_556 109.8(6)    yes
O13 . S3 . O16 . 112.9(5)    yes
O5 . S3 . O16 . 109.2(6)    yes
O11 3_556 S3 . O16 . 107.9(6)    yes
C1 . N2 . C3 . 110.1(12)    yes
C1 . N1 . C2 . 111.6(13)    yes
N2 . C1 . N1 . 107.6(12)    yes
C5 . N3 . C4 . 108.7(14)    yes
N4 . C6 . C5 . 105.9(14)    yes
C6 . N4 . C4 . 110.0(14)    yes
N2 . C3 . C2 . 104.2(12)    yes
N1 . C2 . C3 . 106.5(13)    yes
N3 . C5 . C6 . 107.4(14)    yes
N3 . C4 . N4 . 107.8(15)    yes

#===END

data_CRYSTALS_cif-USO-9 

_database_code_CSD	194174

_audit_creation_date        02-05-08
_audit_creation_method CRYSTALS_ver_12-03-99
#============================================================= 
_cell_length_a                    7.3296(2)
_cell_angle_alpha                 92.0309(13)
_cell_length_b                    7.3702(2)
_cell_angle_beta                  106.0406(14)
_cell_length_c                    11.6822(2)
_cell_angle_gamma                 93.6783(9)
_cell_volume                         604.3
_symmetry_cell_setting            'Triclinic ' 
_symmetry_space_group_name_H-M    'P -1 ' 
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
'U   '  -10.6730    9.6540   36.0228    0.5293
23.4128    3.3253   14.9491   16.0927    4.1880  100.6130   13.3966
'International_Tables_Vol_IV_Table_2.2B'
'S   '    0.1246    0.1234    6.9053    1.4679
5.2034   22.2151    1.4379    0.2536    1.5863   56.1720    0.8669
'International_Tables_Vol_IV_Table_2.2B'
'O   '    0.0106    0.0060    3.0485   13.2771
2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
'C   '    0.0033    0.0016    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0061    0.0033   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum             ' C3 H14 N2 O11 S2 U1 '
_chemical_formula_moiety          ' C3 H14 N2 O11 S2 U1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight            556.31
_cell_measurement_reflns_used         2475
_cell_measurement_theta_min              5
_cell_measurement_theta_max             27
_cell_measurement_temperature          150
_cell_formula_units_Z                    2
_exptl_crystal_description        ' plate ' 
_exptl_crystal_colour             ' yellow ' 
_exptl_crystal_size_min           0.06 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_max           0.16 
_exptl_crystal_density_diffrn     3.057 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_F_000              495.728 
_exptl_absorpt_coefficient_mu     13.835 
# Sheldrick geometric definitions 0.44 0.44 
_diffrn_measurement_device_type 
; 
Enraf Nonius Kappa CCD 
; 
_diffrn_radiation_monochromator   graphite 
_computing_data_collection 
; 
COLLECT (Nonius BV, 1997) 
; 
_computing_data_reduction 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_cell_refinement 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_structure_solution 
; 
SHELXS 86 (Sheldrick, 1986) 
; 
_diffrn_measurement_method        \w 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.44 
_exptl_absorpt_correction_T_max   0.44 
_diffrn_standards_interval_time   0 
_diffrn_standards_interval_count  0 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         0.00 
_diffrn_ambient_temperature        150
_diffrn_reflns_number             5014 
_reflns_number_total              2734 
_diffrn_reflns_av_R_equivalents   0.03 
# Number of reflections with Friedels Law is 2734 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 2785 
_diffrn_measured_fraction_theta_max 0.982 
_reflns_number_gt                 2475 
_diffrn_reflns_theta_min          5.25 
_diffrn_reflns_theta_max          27.53 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_reflns_limit_h_min               -9 
_reflns_limit_h_max               9 
_reflns_limit_k_min               -9 
_reflns_limit_k_max               9 
_reflns_limit_l_min               0 
_reflns_limit_l_max               15 
_refine_diff_density_min          -2.25 
_refine_diff_density_max          1.92 
_reflns_threshold_expression      >3.00\s(I)
_refine_ls_number_reflns          2475 
_refine_ls_number_parameters      173 
_refine_ls_R_factor_gt            0.0247 
_refine_ls_wR_factor_ref          0.0604 
_refine_ls_goodness_of_fit_ref    0.8626 
_refine_ls_shift/su_max           0.000547 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979, 
12.8     19.2     11.9     5.18     2.01    
;
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
## -------------------REFERENCES ----------------------## 
## Insert your own references - in alphabetic order 
_publ_section_references 
; 


COLLECT Software, Nonius BV 1997-2001) 


Otwinowski, Z. & Minor, W. (1996), Processing of X-ray 
Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. 


Sheldrick, G.M. (1986). SHELXS86. Program for the solution of 
crystal structures. Univ. of Gottingen, Federal Republic of Germany. 


Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper 
R.I. (2001) CRYSTALS 
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. 


Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical 
Crystallography Laboratory, OXFORD, UK. 
; 

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
U1 U 0.50464(3) 0.38012(2) 0.247086(16) 0.0065 1.0000 Uani 
S1 S 0.35188(17) 0.70356(16) 0.01742(11) 0.0102 1.0000 Uani 
S2 S 0.63401(17) 0.73169(16) 0.48248(11) 0.0097 1.0000 Uani 
O2 O 0.7563(5) 0.4036(5) 0.3027(3) 0.0148 1.0000 Uani 
O1 O 0.2539(5) 0.3511(5) 0.1908(3) 0.0146 1.0000 Uani 
O4 O 0.5112(6) 0.0520(5) 0.2542(3) 0.0180 1.0000 Uani 
O10 O 0.8022(5) 0.6295(5) 0.5230(3) 0.0141 1.0000 Uani 
O9 O 0.1946(6) 0.5718(5) -0.0402(4) 0.0167 1.0000 Uani 
O8 O 0.2795(6) 0.8708(5) 0.0578(4) 0.0153 1.0000 Uani 
O11 O 0.6869(6) 0.9233(5) 0.4689(4) 0.0160 1.0000 Uani 
O7 O 0.5102(5) 0.6546(5) 0.3643(3) 0.0137 1.0000 Uani 
O3 O 0.4855(6) 0.2841(5) 0.4347(4) 0.0156 1.0000 Uani 
O6 O 0.4854(5) 0.6301(5) 0.1228(3) 0.0145 1.0000 Uani 
O5 O 0.5323(6) 0.2455(5) 0.0648(3) 0.0144 1.0000 Uani 
N1 N 1.1040(6) 0.7242(7) 0.4120(4) 0.0159 1.0000 Uani 
N2 N 0.8910(7) 0.7969(7) 0.0859(4) 0.0183 1.0000 Uani 
C3 C 0.9771(9) 1.0323(8) 0.2512(5) 0.0197 1.0000 Uani 
C2 C 0.9176(7) 0.8322(7) 0.2172(5) 0.0141 1.0000 Uani 
C1 C 1.0662(8) 0.7056(8) 0.2799(5) 0.0166 1.0000 Uani 
H12 H 0.9937 1.0567 0.3383 0.0223 1.0000 Uiso 
H13 H 1.0994 1.0653 0.2323 0.0223 1.0000 Uiso 
H14 H 0.8761 1.1083 0.2046 0.0223 1.0000 Uiso 
H11 H 0.7977 0.8074 0.2418 0.0159 1.0000 Uiso 
H9 H 1.1879 0.7356 0.2587 0.0203 1.0000 Uiso 
H10 H 1.0193 0.5761 0.2516 0.0203 1.0000 Uiso 
H3 H 1.1812 0.6233 0.4431 0.0500 1.0000 Uiso 
H4 H 1.1742 0.8242 0.4506 0.0500 1.0000 Uiso 
H8 H 0.8367 0.6779 0.0525 0.0500 1.0000 Uiso 
H7 H 0.8163 0.8833 0.0461 0.0500 1.0000 Uiso 
H5 H 0.9942 0.7138 0.4256 0.0500 1.0000 Uiso 
H6 H 0.9804 0.8204 0.0683 0.0500 1.0000 Uiso 
H2 H 0.5700 0.0195 0.3376 0.0213 1.0000 Uiso 
H1 H 0.4623 -0.0368 0.1836 0.0213 1.0000 Uiso 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.00779(12) 0.00700(12) 0.00469(12) 0.00093(6) 0.00150(7) 0.00035(6) 
S1 0.0125(5) 0.0095(5) 0.0083(5) 0.0010(4) 0.0025(4) 0.0005(4) 
S2 0.0123(5) 0.0087(5) 0.0079(5) 0.0015(4) 0.0026(4) 0.0009(4) 
O2 0.0118(17) 0.0177(18) 0.0131(18) -0.0006(14) 0.0009(14) 0.0009(14) 
O1 0.0136(17) 0.0181(18) 0.0114(18) 0.0057(14) 0.0018(14) 0.0004(14) 
O4 0.032(2) 0.0116(17) 0.0088(17) 0.0022(14) 0.0022(16) 0.0005(15) 
O10 0.0147(18) 0.0138(17) 0.0124(18) -0.0003(14) 0.0016(14) 0.0017(14) 
O9 0.0161(19) 0.0165(18) 0.0152(19) 0.0002(15) 0.0017(15) -0.0048(15) 
O8 0.0192(19) 0.0126(17) 0.0152(19) 0.0013(14) 0.0054(15) 0.0058(15) 
O11 0.0170(18) 0.0141(18) 0.0140(18) 0.0025(14) 0.0005(15) -0.0043(15) 
O7 0.0156(18) 0.0132(17) 0.0108(17) -0.0009(14) 0.0012(14) 0.0020(14) 
O3 0.0177(18) 0.0178(18) 0.0132(18) 0.0021(14) 0.0071(15) 0.0019(15) 
O6 0.0155(18) 0.0154(18) 0.0119(18) 0.0045(14) 0.0023(14) 0.0004(14) 
O5 0.0178(18) 0.0154(18) 0.0106(17) 0.0019(14) 0.0046(14) 0.0022(14) 
N1 0.011(2) 0.019(2) 0.016(2) 0.0032(18) 0.0005(17) 0.0014(17) 
N2 0.016(2) 0.021(2) 0.015(2) -0.0014(18) 0.0015(18) -0.0000(18) 
C3 0.022(3) 0.014(3) 0.020(3) -0.000(2) 0.001(2) -0.001(2) 
C2 0.012(2) 0.016(2) 0.013(2) 0.0001(19) 0.0039(19) -0.0001(19) 
C1 0.017(3) 0.015(2) 0.019(3) 0.004(2) 0.006(2) 0.003(2) 
_refine_ls_extinction_coef 25.1(18) 
_refine_ls_extinction_method 
'Larson 1970 Crystallographic Computing eq 22'
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 . O2 . 1.773(4)    yes
U1 . O1 . 1.768(4)    yes
U1 . O4 . 2.426(4)    yes
U1 . O7 . 2.394(4)    yes
U1 . O3 . 2.364(4)    yes
U1 . O6 . 2.373(4)    yes
U1 . O5 . 2.382(4)    yes
S1 . O9 . 1.451(4)    yes
S1 . O8 . 1.484(4)    yes
S1 . O6 . 1.489(4)    yes
S1 . O5 2_665 1.489(4)    yes
S2 . O10 . 1.460(4)    yes
S2 . O11 . 1.466(4)    yes
S2 . O7 . 1.496(4)    yes
S2 . O3 2_666 1.477(4)    yes
N1 . C1 . 1.491(7)    yes
N2 . C2 . 1.503(7)    yes
C3 . C2 . 1.517(8)    yes
C2 . C1 . 1.527(8)    yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . U1 . O1 . 178.61(18)    yes
O2 . U1 . O4 . 89.81(17)    yes
O1 . U1 . O4 . 88.85(17)    yes
O2 . U1 . O7 . 85.76(16)    yes
O1 . U1 . O7 . 95.54(16)    yes
O4 . U1 . O7 . 143.76(13)    yes
O2 . U1 . O3 . 89.48(16)    yes
O1 . U1 . O3 . 90.40(16)    yes
O4 . U1 . O3 . 69.27(14)    yes
O7 . U1 . O3 . 74.74(13)    yes
O2 . U1 . O6 . 95.03(16)    yes
O1 . U1 . O6 . 85.86(15)    yes
O4 . U1 . O6 . 145.03(13)    yes
O7 . U1 . O6 . 71.20(13)    yes
O3 . U1 . O6 . 145.17(14)    yes
O2 . U1 . O5 . 89.72(16)    yes
O1 . U1 . O5 . 89.44(16)    yes
O4 . U1 . O5 . 68.58(13)    yes
O7 . U1 . O5 . 147.13(13)    yes
O3 . U1 . O5 . 137.84(14)    yes
O6 . U1 . O5 . 76.82(13)    yes
O9 . S1 . O8 . 110.3(2)    yes
O9 . S1 . O6 . 111.9(2)    yes
O8 . S1 . O6 . 108.3(2)    yes
O9 . S1 . O5 2_665 111.4(2)    yes
O8 . S1 . O5 2_665 108.8(2)    yes
O6 . S1 . O5 2_665 106.0(2)    yes
O10 . S2 . O11 . 111.3(2)    yes
O10 . S2 . O7 . 110.9(2)    yes
O11 . S2 . O7 . 107.7(2)    yes
O10 . S2 . O3 2_666 110.5(2)    yes
O11 . S2 . O3 2_666 110.7(2)    yes
O7 . S2 . O3 2_666 105.5(2)    yes
U1 . O7 . S2 . 133.7(2)    yes
U1 . O3 . S2 2_666 145.8(2)    yes
U1 . O6 . S1 . 140.1(2)    yes
U1 . O5 . S1 2_665 133.5(2)    yes
N2 . C2 . C3 . 109.5(5)    yes
N2 . C2 . C1 . 105.9(4)    yes
C3 . C2 . C1 . 113.4(5)    yes
N1 . C1 . C2 . 111.6(5)    yes

#===END

data_CRYSTALS_cif-USO-10 

_database_code_CSD	194175

_audit_creation_date        02-14-08
_audit_creation_method CRYSTALS_ver_12-03-99
#============================================================= 
_cell_length_a                    11.2315(1)
_cell_angle_alpha                 88.4073(5)
_cell_length_b                    13.2136(1)
_cell_angle_beta                  74.5896(5)
_cell_length_c                    14.3521(2)
_cell_angle_gamma                 66.5370(6)
_cell_volume                      1876.27(4)
_symmetry_cell_setting            'Triclinic ' 
_symmetry_space_group_name_H-M    'P -1 ' 
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source  
'U   '  -10.6730    9.6540   36.0228    0.5293
23.4128    3.3253   14.9491   16.0927    4.1880  100.6130   13.3966
'International_Tables_Vol_IV_Table_2.2B'
'S   '    0.1246    0.1234    6.9053    1.4679
5.2034   22.2151    1.4379    0.2536    1.5863   56.1720    0.8669
'International_Tables_Vol_IV_Table_2.2B'
'O   '    0.0106    0.0060    3.0485   13.2771
2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0061    0.0033   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'C   '    0.0033    0.0016    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum             ' C12 H46 N8 O29 S6 U2 '
_chemical_formula_moiety          ' C12 H46 N8 O29 S6 U2 '
_chemical_compound_source
;
?
;
_chemical_formula_weight           1434.99
_cell_measurement_reflns_used         8273
_cell_measurement_theta_min              5
_cell_measurement_theta_max             27
_cell_measurement_temperature          150
_cell_formula_units_Z                    2
_exptl_crystal_description        ' block ' 
_exptl_crystal_colour             ' yellow ' 
_exptl_crystal_size_min           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_max           0.20 
_exptl_crystal_density_diffrn     2.540 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_F_000              1331.942 
_exptl_absorpt_coefficient_mu     9.067 
# Sheldrick geometric definitions 0.16 0.16 
_diffrn_measurement_device_type 
; 
Enraf Nonius Kappa CCD 
; 
_diffrn_radiation_monochromator   graphite 
_computing_data_collection 
; 
COLLECT (Nonius BV, 1997) 
; 
_computing_data_reduction 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_cell_refinement 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_computing_structure_solution 
; 
SHELXS 86 (Sheldrick, 1986) 
; 
_diffrn_measurement_method        \w 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_process_details 
; 
Denzo/Scalepack (Otwinowski & Minor, 1996) 
; 
_exptl_absorpt_correction_T_min   0.16 
_exptl_absorpt_correction_T_max   0.16 
_diffrn_standards_interval_time   0 
_diffrn_standards_interval_count  0 
_diffrn_standards_number          0 
_diffrn_standards_decay_%         0.00 
_diffrn_ambient_temperature        150
_diffrn_reflns_number             15853 
_reflns_number_total              8557 
_diffrn_reflns_av_R_equivalents   0.02 
# Number of reflections with Friedels Law is 8557 
# Number of reflections without Friedels Law is 0 
# Theoretical number of reflections is about 8647 
_diffrn_measured_fraction_theta_max 0.990 
_reflns_number_gt                 7366 
_diffrn_reflns_theta_min          5.10 
_diffrn_reflns_theta_max          27.53 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_reflns_limit_h_min               -13 
_reflns_limit_h_max               14 
_reflns_limit_k_min               -17 
_reflns_limit_k_max               17 
_reflns_limit_l_min               0 
_reflns_limit_l_max               18 
_refine_diff_density_min          -1.13 
_refine_diff_density_max          1.19 
_reflns_threshold_expression      >3.00\s(I)
_refine_ls_number_reflns          7366 
_refine_ls_number_parameters      515 
_refine_ls_R_factor_gt            0.0224 
_refine_ls_wR_factor_ref          0.0498 
_refine_ls_goodness_of_fit_ref    0.8536 
_refine_ls_shift/su_max           0.002597 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
;
Method= Tukey and Prince 
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 

17.4 25.1 15.0 5.41 1.61 
;
_diffrn_radiation_type            'Mo K\a'
_diffrn_radiation_wavelength           0.71073
## -------------------REFERENCES ----------------------## 
## Insert your own references - in alphabetic order 
_publ_section_references 
; 


COLLECT Software, Nonius BV 1997-2001) 


Otwinowski, Z. & Minor, W. (1996), Processing of X-ray 
Diffraction Data Collected in Oscillation Mode. Methods Enzymol. 
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press. 


Sheldrick, G.M. (1986). SHELXS86. Program for the solution of 
crystal structures. Univ. of Gottingen, Federal Republic of Germany. 


Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper 
R.I. (2001) CRYSTALS 
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK. 


Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical 
Crystallography Laboratory, OXFORD, UK. 
; 

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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_occupancy
_atom_site_adp_type
U2 U 0.281284(13) 0.464452(11) 0.611949(9) 0.0089 1.0000 Uani 
U1 U 0.265138(13) 0.970507(11) 0.127264(9) 0.0075 1.0000 Uani 
S2 S 0.14780(9) 0.76265(7) 0.08140(6) 0.0128 1.0000 Uani 
S6 S 0.58081(9) 0.32286(8) 0.41954(7) 0.0146 1.0000 Uani 
S1 S 0.09801(9) 1.07433(8) 0.33537(6) 0.0135 1.0000 Uani 
S5 S 0.2285(1) 0.22222(8) 0.54459(6) 0.0151 1.0000 Uani 
S3 S 0.54702(9) 0.85966(7) -0.08402(6) 0.0119 1.0000 Uani 
S4 S 0.09235(9) 0.55402(8) 0.82142(6) 0.0127 1.0000 Uani 
O6 O 0.4019(3) 0.8948(2) -0.02812(19) 0.0148 1.0000 Uani 
O1 O 0.1631(3) 1.0884(2) 0.0793(2) 0.0162 1.0000 Uani 
O11 O 0.1067(3) 0.4612(2) 0.75590(19) 0.0161 1.0000 Uani 
O5 O 0.1473(3) 0.8766(2) 0.0848(2) 0.0161 1.0000 Uani 
O7 O 0.4339(3) 1.0361(2) 0.10884(19) 0.0149 1.0000 Uani 
O3 O 0.2266(3) 1.0800(2) 0.27577(19) 0.0160 1.0000 Uani 
O10 O 0.1879(3) 0.5990(2) 0.75886(19) 0.0166 1.0000 Uani 
O13 O 0.4308(3) 0.3873(2) 0.4600(2) 0.0190 1.0000 Uani 
O9 O 0.4128(3) 0.3967(2) 0.6678(2) 0.0190 1.0000 Uani 
O2 O 0.3615(3) 0.8524(2) 0.1783(2) 0.0167 1.0000 Uani 
O12 O 0.2588(3) 0.2976(2) 0.6011(2) 0.0209 1.0000 Uani 
O8 O 0.1498(3) 0.5310(2) 0.5570(2) 0.0187 1.0000 Uani 
O4 O 0.0682(3) 1.0086(2) 0.26726(19) 0.0177 1.0000 Uani 
O14 O 0.3517(3) 0.6061(3) 0.5608(2) 0.0221 1.0000 Uani 
O23 O 0.1351(3) 0.5121(2) 0.9074(2) 0.0191 1.0000 Uani 
O16 O 0.1241(3) 1.0122(2) 0.41931(19) 0.0170 1.0000 Uani 
O21 O 0.5690(3) 0.7954(2) -0.1726(2) 0.0209 1.0000 Uani 
O24 O 0.1653(3) 0.1618(3) 0.6151(2) 0.0220 1.0000 Uani 
O22 O -0.0452(3) 0.6381(2) 0.8463(2) 0.0206 1.0000 Uani 
O20 O 0.6337(3) 0.7983(3) -0.0241(2) 0.0223 1.0000 Uani 
O15 O -0.0105(3) 1.1833(2) 0.3629(2) 0.0206 1.0000 Uani 
O17 O 0.0504(3) 0.7539(3) 0.1679(2) 0.0242 1.0000 Uani 
O19 O 0.1118(3) 0.7465(3) -0.0067(2) 0.0234 1.0000 Uani 
O18 O 0.2839(3) 0.6789(3) 0.0778(3) 0.0275 1.0000 Uani 
O27 O 0.6265(3) 0.2220(3) 0.4673(2) 0.0284 1.0000 Uani 
O28 O 0.6091(3) 0.3020(3) 0.3144(2) 0.0233 1.0000 Uani 
O26 O 0.1334(4) 0.2851(3) 0.4919(2) 0.0338 1.0000 Uani 
O25 O 0.3576(4) 0.1436(3) 0.4828(3) 0.0427 1.0000 Uani 
N2 N 0.1761(3) 0.3129(3) 0.3001(2) 0.0168 1.0000 Uani 
N1 N 0.2540(3) 0.5665(3) 0.2499(2) 0.0124 1.0000 Uani 
N7 N 0.8630(3) 0.7018(3) 0.0497(2) 0.0152 1.0000 Uani 
N6 N 0.8500(3) 1.1678(3) 0.1882(2) 0.0167 1.0000 Uani 
N4 N 0.6266(3) 0.4390(3) 0.1315(3) 0.0183 1.0000 Uani 
N3 N 0.0782(4) 0.8184(3) 0.4306(2) 0.0192 1.0000 Uani 
C2 C 0.1938(4) 0.4130(3) 0.3241(3) 0.0183 1.0000 Uani 
C3 C 0.1635(4) 0.6392(3) 0.3417(3) 0.0170 1.0000 Uani 
N5 N 0.7315(3) 0.9346(3) 0.2447(2) 0.0136 1.0000 Uani 
C12 C 0.5226(4) 0.9042(4) 0.3190(3) 0.0185 1.0000 Uani 
C9 C 0.7575(4) 0.8831(3) 0.1446(3) 0.0138 1.0000 Uani 
C7 C 0.8042(4) 1.0086(3) 0.2437(3) 0.0175 1.0000 Uani 
C5 C 0.4013(4) 0.5232(3) 0.2464(3) 0.0168 1.0000 Uani 
C4 C 0.1927(4) 0.7406(3) 0.3524(3) 0.0179 1.0000 Uani 
C10 C 0.7765(4) 0.7622(3) 0.1460(3) 0.0160 1.0000 Uani 
C8 C 0.7865(4) 1.0925(3) 0.1695(3) 0.0186 1.0000 Uani 
N8 N 0.4063(4) 0.9392(3) 0.4091(3) 0.0225 1.0000 Uani 
C1 C 0.2047(4) 0.4791(3) 0.2356(3) 0.0153 1.0000 Uani 
C11 C 0.5850(4) 0.9890(3) 0.3010(3) 0.0181 1.0000 Uani 
C6 C 0.4884(4) 0.4418(3) 0.1571(3) 0.0167 1.0000 Uani 
O29 O 0.5565(3) 0.6309(3) 0.0478(3) 0.0264 1.0000 Uani 
H46 H 0.5622 0.7052 0.0308 0.0500 1.0000 Uiso 
H1 H 0.2484 0.6114 0.1922 0.0139 1.0000 Uiso 
H2 H 0.1693 0.2700 0.3581 0.0218 1.0000 Uiso 
H4 H 0.2558 0.2654 0.2459 0.0218 1.0000 Uiso 
H3 H 0.0920 0.3348 0.2787 0.0218 1.0000 Uiso 
H5 H 0.0929 0.8865 0.4404 0.0225 1.0000 Uiso 
H6 H 0.0711 0.7814 0.4926 0.0225 1.0000 Uiso 
H7 H -0.0081 0.8392 0.4121 0.0225 1.0000 Uiso 
H10 H 0.6850 0.3859 0.0729 0.0214 1.0000 Uiso 
H8 H 0.6227 0.5147 0.1173 0.0214 1.0000 Uiso 
H9 H 0.6665 0.4146 0.1872 0.0214 1.0000 Uiso 
H11 H 0.7712 0.8700 0.2817 0.0168 1.0000 Uiso 
H13 H 0.8405 1.2252 0.1404 0.0205 1.0000 Uiso 
H12 H 0.8046 1.2054 0.2556 0.0205 1.0000 Uiso 
H14 H 0.9483 1.1233 0.1817 0.0205 1.0000 Uiso 
H17 H 0.8762 0.6226 0.0499 0.0179 1.0000 Uiso 
H15 H 0.9531 0.7064 0.0354 0.0179 1.0000 Uiso 
H16 H 0.8185 0.7370 -0.0018 0.0179 1.0000 Uiso 
H18 H 0.3674 0.8825 0.4202 0.0257 1.0000 Uiso 
H19 H 0.4382 0.9475 0.4663 0.0257 1.0000 Uiso 
H20 H 0.3351 1.0121 0.4019 0.0257 1.0000 Uiso 
H21 H 0.1134 0.5157 0.2238 0.0204 1.0000 Uiso 
H22 H 0.2692 0.4273 0.1776 0.0204 1.0000 Uiso 
H23 H 0.2781 0.3908 0.3453 0.0233 1.0000 Uiso 
H24 H 0.1143 0.4602 0.3781 0.0233 1.0000 Uiso 
H26 H 0.1770 0.5949 0.3988 0.0195 1.0000 Uiso 
H25 H 0.0666 0.6645 0.3411 0.0195 1.0000 Uiso 
H27 H 0.2795 0.7188 0.3706 0.0201 1.0000 Uiso 
H28 H 0.2004 0.7766 0.2900 0.0201 1.0000 Uiso 
H29 H 0.4292 0.5867 0.2439 0.0201 1.0000 Uiso 
H30 H 0.4150 0.4848 0.3062 0.0201 1.0000 Uiso 
H31 H 0.4489 0.4659 0.1011 0.0201 1.0000 Uiso 
H32 H 0.4927 0.3659 0.1710 0.0201 1.0000 Uiso 
H33 H 0.7704 1.0496 0.3096 0.0220 1.0000 Uiso 
H34 H 0.9031 0.9610 0.2306 0.0220 1.0000 Uiso 
H35 H 0.6877 1.1367 0.1762 0.0261 1.0000 Uiso 
H36 H 0.8314 1.0546 0.1023 0.0261 1.0000 Uiso 
H38 H 0.8412 0.8875 0.1010 0.0167 1.0000 Uiso 
H37 H 0.6790 0.9261 0.1187 0.0167 1.0000 Uiso 
H40 H 0.8211 0.7272 0.1977 0.0190 1.0000 Uiso 
H39 H 0.6865 0.7578 0.1604 0.0190 1.0000 Uiso 
H41 H 0.5758 1.0248 0.3643 0.0215 1.0000 Uiso 
H42 H 0.5348 1.0477 0.2623 0.0215 1.0000 Uiso 
H44 H 0.5939 0.8312 0.3267 0.0225 1.0000 Uiso 
H43 H 0.4907 0.8958 0.2622 0.0225 1.0000 Uiso 
H45 H 0.4522 0.6609 0.0602 0.0500 1.0000 Uiso 
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U2 0.00924(7) 0.00985(7) 0.00792(7) 0.00000(5) -0.00169(5) -0.00444(5) 
U1 0.00849(7) 0.00795(7) 0.00691(7) 0.00112(4) -0.00181(5) -0.00447(5) 
S2 0.0144(4) 0.0125(4) 0.0137(4) 0.0022(3) -0.0054(3) -0.0067(3) 
S6 0.0159(4) 0.0130(4) 0.0135(4) 0.0003(3) -0.0002(3) -0.0068(3) 
S1 0.0146(4) 0.0153(4) 0.0109(4) -0.0003(3) -0.0009(3) -0.0077(3) 
S5 0.0179(4) 0.0162(4) 0.0119(4) -0.0005(3) -0.0023(3) -0.0087(4) 
S3 0.0109(4) 0.0120(4) 0.0131(4) 0.0004(3) -0.0017(3) -0.0058(3) 
S4 0.0129(4) 0.0131(4) 0.0114(4) 0.0009(3) -0.0014(3) -0.0058(3) 
O6 0.0121(12) 0.0188(13) 0.0141(12) -0.001(1) -0.002(1) -0.0075(11) 
O1 0.0151(13) 0.0148(13) 0.0192(13) 0.003(1) -0.005(1) -0.0066(11) 
O11 0.0173(13) 0.0169(13) 0.0144(12) -0.001(1) -0.001(1) -0.0095(11) 
O5 0.0174(13) 0.0138(13) 0.0196(13) 0.000(1) -0.0056(11) -0.0086(11) 
O7 0.0171(13) 0.0130(13) 0.0160(13) 0.002(1) -0.003(1) -0.0083(11) 
O3 0.0190(13) 0.0194(14) 0.0145(12) 0.002(1) -0.002(1) -0.0142(11) 
O10 0.0191(13) 0.0166(13) 0.0153(12) 0.002(1) -0.001(1) -0.0107(11) 
O13 0.0178(14) 0.0213(14) 0.0156(13) -0.0036(11) -0.0004(11) -0.0081(12) 
O9 0.0150(13) 0.0240(15) 0.0198(13) 0.0029(11) -0.0096(11) -0.0068(11) 
O2 0.0193(13) 0.0168(13) 0.0186(13) 0.005(1) -0.0093(11) -0.0096(11) 
O12 0.0285(15) 0.0144(13) 0.0207(14) -0.0022(11) -0.0057(12) -0.0101(12) 
O8 0.0179(13) 0.0195(14) 0.0195(13) 0.0037(11) -0.0081(11) -0.0068(11) 
O4 0.0173(13) 0.0254(15) 0.0142(12) -0.0007(11) -0.003(1) -0.0135(12) 
O14 0.0250(15) 0.0209(15) 0.0214(14) -0.0013(11) -0.0010(12) -0.0136(12) 
O23 0.0246(14) 0.0215(14) 0.0168(13) 0.0056(11) -0.0072(11) -0.0142(12) 
O16 0.0219(14) 0.0154(13) 0.0138(12) 0.001(1) -0.0033(11) -0.0086(11) 
O21 0.0230(14) 0.0203(14) 0.0188(14) -0.0066(11) 0.0005(11) -0.0118(12) 
O24 0.0285(16) 0.0265(16) 0.0234(14) 0.0159(12) -0.0148(12) -0.0199(13) 
O22 0.0137(13) 0.0221(15) 0.0200(14) -0.0020(11) -0.0029(11) -0.0020(11) 
O20 0.0187(14) 0.0224(15) 0.0309(16) 0.0129(12) -0.0122(12) -0.0106(12) 
O15 0.0219(14) 0.0152(14) 0.0201(14) 0.0013(11) -0.0032(11) -0.0045(11) 
O17 0.0268(16) 0.0276(16) 0.0190(14) 0.0081(12) -0.0022(12) -0.0149(13) 
O19 0.0384(18) 0.0230(15) 0.0179(14) 0.0036(11) -0.0133(13) -0.0182(14) 
O18 0.0181(14) 0.0171(15) 0.0451(19) 0.0016(13) -0.0096(14) -0.0044(12) 
O27 0.0275(16) 0.0205(16) 0.0349(17) 0.0113(13) -0.0050(14) -0.0103(13) 
O28 0.0212(14) 0.0282(16) 0.0155(13) -0.0043(12) -0.0003(11) -0.0075(13) 
O26 0.046(2) 0.046(2) 0.0260(16) 0.0211(15) -0.0235(15) -0.0271(18) 
O25 0.0286(18) 0.037(2) 0.053(2) -0.0282(18) 0.0155(17) -0.0192(16) 
N2 0.0181(16) 0.0134(15) 0.0198(16) 0.0032(12) -0.0021(13) -0.0094(13) 
N1 0.0120(14) 0.0127(14) 0.0111(14) 0.0020(11) -0.0027(11) -0.0039(12) 
N7 0.0183(15) 0.0137(15) 0.0138(14) 0.0002(12) -0.0034(12) -0.0073(13) 
N6 0.0172(15) 0.0129(15) 0.0180(15) 0.0017(12) -0.0015(13) -0.0063(13) 
N4 0.0127(15) 0.0176(16) 0.0228(16) -0.0005(13) -0.0042(13) -0.0044(13) 
N3 0.0230(17) 0.0162(16) 0.0172(15) -0.0028(13) 0.0019(13) -0.0112(14) 
C2 0.032(2) 0.0144(18) 0.0112(16) -0.0001(14) -0.0036(15) -0.0141(17) 
C3 0.0168(17) 0.0167(18) 0.0146(17) -0.0014(14) 0.0023(14) -0.0080(15) 
N5 0.0166(15) 0.0133(15) 0.0114(14) -0.0005(11) -0.0025(12) -0.0075(12) 
C12 0.0154(18) 0.023(2) 0.0182(18) 0.0014(15) -0.0039(15) -0.0091(16) 
C9 0.0158(17) 0.0154(18) 0.0098(15) 0.0013(13) -0.0032(13) -0.0063(14) 
C7 0.0211(19) 0.0163(18) 0.0179(18) 0.0047(14) -0.0066(15) -0.0099(15) 
C5 0.0133(17) 0.0182(18) 0.0196(18) 0.0018(14) -0.0042(14) -0.0074(15) 
C4 0.0175(18) 0.0158(18) 0.0153(17) -0.0042(14) 0.0034(14) -0.0062(15) 
C10 0.0195(18) 0.0116(17) 0.0160(17) 0.0016(13) -0.0014(14) -0.0078(14) 
C8 0.026(2) 0.020(2) 0.0162(18) 0.0030(15) -0.0074(15) -0.0145(17) 
N8 0.0234(18) 0.0185(17) 0.0222(17) 0.0031(14) -0.0002(14) -0.0089(14) 
C1 0.0190(18) 0.0164(18) 0.0159(17) 0.0018(14) -0.0046(14) -0.0128(15) 
C11 0.0180(18) 0.0186(19) 0.0153(17) -0.0010(14) -0.0000(14) -0.0078(15) 
C6 0.0155(17) 0.0163(18) 0.0186(18) -0.0023(14) -0.0018(14) -0.0085(15) 
O29 0.0209(15) 0.0204(15) 0.0395(18) 0.0099(13) -0.0113(13) -0.0088(12) 
_refine_ls_extinction_coef 59.7(17) 
_refine_ls_extinction_method 
'Larson 1970 Crystallographic Computing eq 22'
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U2 . O11 . 2.454(3)    yes
U2 . O10 . 2.501(3)    yes
U2 . O13 . 2.330(3)    yes
U2 . O9 . 1.778(3)    yes
U2 . O12 . 2.330(3)    yes
U2 . O8 . 1.767(3)    yes
U2 . O14 . 2.337(3)    yes
U1 . O6 . 2.327(3)    yes
U1 . O1 . 1.776(3)    yes
U1 . O5 . 2.333(3)    yes
U1 . O7 . 2.332(3)    yes
U1 . O3 . 2.451(3)    yes
U1 . O2 . 1.777(3)    yes
U1 . O4 . 2.447(3)    yes
S2 . O5 . 1.505(3)    yes
S2 . O17 . 1.457(3)    yes
S2 . O19 . 1.471(3)    yes
S2 . O18 . 1.476(3)    yes
S6 . O13 . 1.505(3)    yes
S6 . O14 2_666 1.493(3)    yes
S6 . O27 . 1.449(3)    yes
S6 . O28 . 1.468(3)    yes
S1 . O3 . 1.500(3)    yes
S1 . O4 . 1.508(3)    yes
S1 . O16 . 1.467(3)    yes
S1 . O15 . 1.447(3)    yes
S5 . O12 . 1.493(3)    yes
S5 . O24 . 1.480(3)    yes
S5 . O26 . 1.446(3)    yes
S5 . O25 . 1.461(3)    yes
S3 . O6 . 1.496(3)    yes
S3 . O7 2_675 1.496(3)    yes
S3 . O21 . 1.458(3)    yes
S3 . O20 . 1.457(3)    yes
S4 . O11 . 1.497(3)    yes
S4 . O10 . 1.509(3)    yes
S4 . O23 . 1.458(3)    yes
S4 . O22 . 1.453(3)    yes
N2 . C2 . 1.476(5)    yes
N1 . C3 . 1.507(5)    yes
N1 . C5 . 1.506(5)    yes
N1 . C1 . 1.505(5)    yes
N7 . C10 . 1.490(5)    yes
N6 . C8 . 1.501(5)    yes
N4 . C6 . 1.482(5)    yes
N3 . C4 . 1.488(5)    yes
C2 . C1 . 1.527(5)    yes
C3 . C4 . 1.522(5)    yes
N5 . C9 . 1.512(5)    yes
N5 . C7 . 1.501(5)    yes
N5 . C11 . 1.503(5)    yes
C12 . N8 . 1.499(5)    yes
C12 . C11 . 1.525(6)    yes
C9 . C10 . 1.525(5)    yes
C7 . C8 . 1.508(5)    yes
C5 . C6 . 1.527(5)    yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 . U2 . O10 . 56.45(9)    yes
O11 . U2 . O13 . 150.7(1)    yes
O10 . U2 . O13 . 152.65(9)    yes
O11 . U2 . O9 . 92.44(11)    yes
O10 . U2 . O9 . 82.75(12)    yes
O13 . U2 . O9 . 90.28(12)    yes
O11 . U2 . O12 . 71.5(1)    yes
O10 . U2 . O12 . 126.59(9)    yes
O13 . U2 . O12 . 79.3(1)    yes
O9 . U2 . O12 . 88.49(12)    yes
O11 . U2 . O8 . 87.12(11)    yes
O10 . U2 . O8 . 97.27(12)    yes
O13 . U2 . O8 . 89.94(12)    yes
O9 . U2 . O8 . 179.46(13)    yes
O12 . U2 . O8 . 91.07(12)    yes
O11 . U2 . O14 . 130.1(1)    yes
O10 . U2 . O14 . 75.65(9)    yes
O13 . U2 . O14 . 78.6(1)    yes
O9 . U2 . O14 . 94.63(13)    yes
O12 . U2 . O14 . 157.8(1)    yes
O8 . U2 . O14 . 85.90(12)    yes
O6 . U1 . O1 . 90.72(11)    yes
O6 . U1 . O5 . 79.78(9)    yes
O1 . U1 . O5 . 87.61(11)    yes
O6 . U1 . O7 . 77.95(9)    yes
O1 . U1 . O7 . 92.13(11)    yes
O5 . U1 . O7 . 157.72(9)    yes
O6 . U1 . O3 . 147.89(9)    yes
O1 . U1 . O3 . 92.01(11)    yes
O5 . U1 . O3 . 132.29(9)    yes
O7 . U1 . O3 . 69.98(9)    yes
O6 . U1 . O2 . 90.87(11)    yes
O1 . U1 . O2 . 177.82(12)    yes
O5 . U1 . O2 . 91.21(11)    yes
O7 . U1 . O2 . 89.66(11)    yes
O3 . U1 . O2 . 87.43(11)    yes
O6 . U1 . O4 . 154.74(9)    yes
O1 . U1 . O4 . 87.32(11)    yes
O5 . U1 . O4 . 74.98(9)    yes
O7 . U1 . O4 . 127.28(9)    yes
O3 . U1 . O4 . 57.37(9)    yes
O2 . U1 . O4 . 90.61(11)    yes
O5 . S2 . O17 . 109.34(17)    yes
O5 . S2 . O19 . 107.84(17)    yes
O17 . S2 . O19 . 110.80(19)    yes
O5 . S2 . O18 . 109.54(17)    yes
O17 . S2 . O18 . 109.42(19)    yes
O19 . S2 . O18 . 109.9(2)    yes
O13 . S6 . O14 2_666 107.41(17)    yes
O13 . S6 . O27 . 110.60(18)    yes
O14 2_666 S6 . O27 . 108.7(2)    yes
O13 . S6 . O28 . 107.64(17)    yes
O14 2_666 S6 . O28 . 109.45(18)    yes
O27 . S6 . O28 . 112.9(2)    yes
O3 . S1 . O4 . 102.82(15)    yes
O3 . S1 . O16 . 108.94(17)    yes
O4 . S1 . O16 . 109.66(17)    yes
O3 . S1 . O15 . 111.75(17)    yes
O4 . S1 . O15 . 110.57(18)    yes
O16 . S1 . O15 . 112.64(17)    yes
O12 . S5 . O24 . 107.28(17)    yes
O12 . S5 . O26 . 110.7(2)    yes
O24 . S5 . O26 . 108.25(19)    yes
O12 . S5 . O25 . 107.1(2)    yes
O24 . S5 . O25 . 109.4(2)    yes
O26 . S5 . O25 . 114.0(3)    yes
O6 . S3 . O7 2_675 106.17(16)    yes
O6 . S3 . O21 . 107.42(16)    yes
O7 2_675 S3 . O21 . 109.77(17)    yes
O6 . S3 . O20 . 109.83(17)    yes
O7 2_675 S3 . O20 . 110.14(17)    yes
O21 . S3 . O20 . 113.24(19)    yes
O11 . S4 . O10 . 102.50(15)    yes
O11 . S4 . O23 . 110.63(17)    yes
O10 . S4 . O23 . 110.59(17)    yes
O11 . S4 . O22 . 110.50(17)    yes
O10 . S4 . O22 . 110.33(17)    yes
O23 . S4 . O22 . 111.91(17)    yes
U1 . O6 . S3 . 137.89(16)    yes
U2 . O11 . S4 . 101.66(13)    yes
U1 . O5 . S2 . 140.89(17)    yes
U1 . O7 . S3 2_675 138.04(17)    yes
U1 . O3 . S1 . 99.94(13)    yes
U2 . O10 . S4 . 99.29(14)    yes
U2 . O13 . S6 . 136.51(18)    yes
U2 . O12 . S5 . 147.35(19)    yes
U1 . O4 . S1 . 99.83(13)    yes
U2 . O14 . S6 2_666 146.72(19)    yes
C3 . N1 . C5 . 112.3(3)    yes
C3 . N1 . C1 . 109.2(3)    yes
C5 . N1 . C1 . 115.0(3)    yes
N2 . C2 . C1 . 110.3(3)    yes
N1 . C3 . C4 . 112.2(3)    yes
C9 . N5 . C7 . 112.4(3)    yes
C9 . N5 . C11 . 114.8(3)    yes
C7 . N5 . C11 . 112.3(3)    yes
N8 . C12 . C11 . 110.9(3)    yes
N5 . C9 . C10 . 112.0(3)    yes
N5 . C7 . C8 . 115.1(3)    yes
N1 . C5 . C6 . 110.7(3)    yes
N3 . C4 . C3 . 107.1(3)    yes
N7 . C10 . C9 . 109.4(3)    yes
N6 . C8 . C7 . 107.3(3)    yes
N1 . C1 . C2 . 111.6(3)    yes
N5 . C11 . C12 . 110.6(3)    yes
N4 . C6 . C5 . 109.1(3)    yes