# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/access/V1 
# 
# Audit and citation data items may have 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_a-sr
_database_code_depnum_ccdc_archive 'CCDC 1426234'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            SCU-3
_chemical_melting_point          n/a
_chemical_formula_moiety         UO2(C21O7H12P)(O0.5)
_chemical_formula_sum            'C42 H24 O19 P2 U2'
_chemical_formula_weight         1370.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I 21 21 21'

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

_cell_length_a                   19.552(3)
_cell_length_b                   21.898(4)
_cell_length_c                   25.297(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10830(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4238
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      18.87

_exptl_crystal_description       BULK
_exptl_crystal_colour            'YELLOW '
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_diffrn    0.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  apex2
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10758
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         18.87
_reflns_number_total             4238
_reflns_number_gt                3336
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
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  0.122 -0.001  0.245      7351      1561 ' '
_platon_squeeze_details
;

_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)+(0.0878P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(15)
_refine_ls_number_reflns         4238
_refine_ls_number_parameters     291
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.79746(3) 0.18151(3) 0.33131(2) 0.1221(3) Uani 1 1 d . . .
P1 P 0.5164(2) -0.0066(2) 0.55129(15) 0.1128(13) Uani 1 1 d . . .
C4 C 0.5947(9) 0.0017(6) 0.4594(7) 0.117(5) Uani 1 1 d . . .
H4A H 0.5759 -0.0359 0.4501 0.140 Uiso 1 1 calc R . .
O1 O 0.7310(4) 0.0929(4) 0.3611(4) 0.115(3) Uani 1 1 d . . .
C10 C 0.5843(10) -0.1286(8) 0.6604(8) 0.148(7) Uani 1 1 d . . .
H10A H 0.5731 -0.1688 0.6687 0.178 Uiso 1 1 calc R . .
C8 C 0.5673(9) -0.0406(8) 0.6051(6) 0.110(4) Uani 1 1 d . . .
O2 O 0.7371(5) 0.1670(5) 0.4156(4) 0.116(3) Uani 1 1 d . . .
C9 C 0.5547(9) -0.1012(9) 0.6190(7) 0.129(5) Uani 1 1 d . . .
H9A H 0.5243 -0.1237 0.5986 0.155 Uiso 1 1 calc R . .
C13 C 0.6138(9) -0.0102(7) 0.6323(6) 0.119(5) Uani 1 1 d . . .
H13A H 0.6228 0.0303 0.6237 0.143 Uiso 1 1 calc R . .
C12 C 0.6501(9) -0.0379(8) 0.6738(7) 0.133(5) Uani 1 1 d U . .
H12A H 0.6860 -0.0184 0.6911 0.159 Uiso 1 1 calc R . .
C1 C 0.7077(11) 0.1153(9) 0.4076(7) 0.125(7) Uani 1 1 d . . .
C3 C 0.6365(8) 0.0296(8) 0.4269(6) 0.108(5) Uani 1 1 d . . .
H3A H 0.6472 0.0122 0.3944 0.129 Uiso 1 1 calc R . .
C6 C 0.6130(8) 0.0868(7) 0.5221(5) 0.098(4) Uani 1 1 d . . .
H6A H 0.6053 0.1056 0.5545 0.118 Uiso 1 1 calc R . .
O3 O 0.4740(5) -0.0535(4) 0.5222(3) 0.133(3) Uani 1 1 d . . .
C5 C 0.5773(6) 0.0291(7) 0.5103(5) 0.087(4) Uani 1 1 d . . .
C2 C 0.6649(8) 0.0861(9) 0.4418(7) 0.105(6) Uani 1 1 d . . .
C7 C 0.6544(8) 0.1120(7) 0.4892(7) 0.111(5) Uani 1 1 d . . .
H7A H 0.6768 0.1480 0.4982 0.134 Uiso 1 1 calc R . .
O9 O 0.7231(5) 0.2124(4) 0.3036(3) 0.129(3) Uani 1 1 d . . .
O4 O 0.8719(4) 0.1499(4) 0.3605(4) 0.126(3) Uani 1 1 d . . .
C17 C 0.4677(6) 0.0508(6) 0.5801(5) 0.091(4) Uani 1 1 d . . .
C11 C 0.6274(9) -0.1001(9) 0.6883(7) 0.126(6) Uani 1 1 d . . .
O5 O 0.3050(6) 0.2292(5) 0.6103(4) 0.136(3) Uani 1 1 d . . .
O6 O 0.3612(6) 0.2239(4) 0.6842(4) 0.135(4) Uani 1 1 d . . .
C15 C 0.3862(10) 0.1490(8) 0.6176(7) 0.122(6) Uani 1 1 d . . .
C14 C 0.3514(9) 0.2012(7) 0.6381(7) 0.107(4) Uani 1 1 d U . .
C16 C 0.3750(8) 0.1274(8) 0.5729(8) 0.139(5) Uani 1 1 d U . .
H16A H 0.3431 0.1447 0.5500 0.167 Uiso 1 1 calc R . .
C18 C 0.4152(10) 0.0728(9) 0.5584(7) 0.150(6) Uani 1 1 d U . .
H18A H 0.3995 0.0515 0.5289 0.180 Uiso 1 1 calc R . .
C19 C 0.4805(10) 0.0777(9) 0.6328(6) 0.157(7) Uani 1 1 d . . .
H19A H 0.5118 0.0602 0.6559 0.189 Uiso 1 1 calc R . .
C20 C 0.4447(15) 0.1298(10) 0.6467(7) 0.180(9) Uani 1 1 d . . .
H20A H 0.4591 0.1527 0.6755 0.216 Uiso 1 1 calc R . .
O8 O 0.7013(6) -0.0999(4) 0.7656(4) 0.124(3) Uani 1 1 d . . .
O7 O 0.6492(6) -0.1788(6) 0.7450(4) 0.151(4) Uani 1 1 d . . .
C21 C 0.6621(11) -0.1266(9) 0.7342(8) 0.146(7) Uani 1 1 d . . .
O1W O 0.2500 0.2279(11) 0.5000 0.245(9) Uiso 1 2 d S . .


_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 O9 1.749(7) . ?
U1 O4 1.771(8) . ?
U1 O7 2.419(9) 2_654 ?
U1 O8 2.441(9) 2_654 ?
U1 O6 2.448(9) 4_556 ?
U1 O1 2.454(8) . ?
U1 O5 2.454(9) 4_556 ?
U1 O2 2.459(9) . ?
U1 C21 2.847(19) 2_654 ?
U1 C14 2.881(18) 4_556 ?
U1 C1 2.98(3) . ?
P1 O3 1.511(9) . ?
P1 C17 1.737(13) . ?
P1 C5 1.761(13) . ?
P1 C8 1.842(15) . ?
C4 C3 1.311(17) . ?
C4 C5 1.460(19) . ?
O1 C1 1.353(17) . ?
C10 C11 1.263(18) . ?
C10 C9 1.34(2) . ?
C8 C13 1.320(17) . ?
C8 C9 1.40(2) . ?
O2 C1 1.287(18) . ?
C13 C12 1.406(19) . ?
C12 C11 1.48(2) . ?
C1 C2 1.36(2) . ?
C3 C2 1.41(2) . ?
C6 C7 1.285(17) . ?
C6 C5 1.474(17) . ?
C2 C7 1.34(2) . ?
C17 C18 1.260(19) . ?
C17 C19 1.478(19) . ?
C11 C21 1.47(2) . ?
O5 C14 1.301(16) . ?
O5 U1 2.454(9) 4_456 ?
O6 C14 1.282(16) . ?
O6 U1 2.448(9) 4_456 ?
C15 C16 1.245(19) . ?
C15 C20 1.42(2) . ?
C15 C14 1.43(2) . ?
C14 U1 2.881(18) 4_456 ?
C16 C18 1.48(2) . ?
C19 C20 1.38(2) . ?
O8 C21 1.249(17) . ?
O8 U1 2.441(9) 2_655 ?
O7 C21 1.203(16) . ?
O7 U1 2.419(9) 2_655 ?
C21 U1 2.847(19) 2_655 ?

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
O9 U1 O4 179.0(4) . . ?
O9 U1 O7 90.3(4) . 2_654 ?
O4 U1 O7 90.7(4) . 2_654 ?
O9 U1 O8 91.0(4) . 2_654 ?
O4 U1 O8 89.4(4) . 2_654 ?
O7 U1 O8 50.5(4) 2_654 2_654 ?
O9 U1 O6 91.8(4) . 4_556 ?
O4 U1 O6 88.8(4) . 4_556 ?
O7 U1 O6 70.0(4) 2_654 4_556 ?
O8 U1 O6 120.4(4) 2_654 4_556 ?
O9 U1 O1 89.4(4) . . ?
O4 U1 O1 89.9(3) . . ?
O7 U1 O1 119.1(4) 2_654 . ?
O8 U1 O1 68.6(4) 2_654 . ?
O6 U1 O1 170.9(4) 4_556 . ?
O9 U1 O5 89.1(4) . 4_556 ?
O4 U1 O5 90.6(4) . 4_556 ?
O7 U1 O5 122.5(4) 2_654 4_556 ?
O8 U1 O5 172.9(4) 2_654 4_556 ?
O6 U1 O5 52.6(3) 4_556 4_556 ?
O1 U1 O5 118.5(4) . 4_556 ?
O9 U1 O2 89.9(4) . . ?
O4 U1 O2 89.0(4) . . ?
O7 U1 O2 170.5(5) 2_654 . ?
O8 U1 O2 120.1(4) 2_654 . ?
O6 U1 O2 119.5(4) 4_556 . ?
O1 U1 O2 51.5(4) . . ?
O5 U1 O2 67.0(4) 4_556 . ?
O9 U1 C21 92.7(5) . 2_654 ?
O4 U1 C21 88.1(5) . 2_654 ?
O7 U1 C21 24.7(4) 2_654 2_654 ?
O8 U1 C21 25.9(4) 2_654 2_654 ?
O6 U1 C21 94.5(5) 4_556 2_654 ?
O1 U1 C21 94.5(5) . 2_654 ?
O5 U1 C21 147.1(5) 4_556 2_654 ?
O2 U1 C21 145.8(5) . 2_654 ?
O9 U1 C14 93.9(4) . 4_556 ?
O4 U1 C14 86.3(4) . 4_556 ?
O7 U1 C14 96.1(5) 2_654 4_556 ?
O8 U1 C14 146.3(5) 2_654 4_556 ?
O6 U1 C14 26.2(4) 4_556 4_556 ?
O1 U1 C14 144.7(5) . 4_556 ?
O5 U1 C14 26.7(3) 4_556 4_556 ?
O2 U1 C14 93.3(5) . 4_556 ?
C21 U1 C14 120.5(6) 2_654 4_556 ?
O9 U1 C1 87.6(4) . . ?
O4 U1 C1 91.4(4) . . ?
O7 U1 C1 145.5(5) 2_654 . ?
O8 U1 C1 95.2(4) 2_654 . ?
O6 U1 C1 144.5(4) 4_556 . ?
O1 U1 C1 26.6(3) . . ?
O5 U1 C1 91.9(4) 4_556 . ?
O2 U1 C1 25.0(3) . . ?
C21 U1 C1 121.0(5) 2_654 . ?
C14 U1 C1 118.3(5) 4_556 . ?
O3 P1 C17 113.3(6) . . ?
O3 P1 C5 112.7(6) . . ?
C17 P1 C5 107.3(7) . . ?
O3 P1 C8 112.4(8) . . ?
C17 P1 C8 106.1(7) . . ?
C5 P1 C8 104.5(7) . . ?
C3 C4 C5 120.4(13) . . ?
C1 O1 U1 99.1(12) . . ?
C11 C10 C9 120.2(16) . . ?
C13 C8 C9 117.9(14) . . ?
C13 C8 P1 123.6(13) . . ?
C9 C8 P1 118.5(16) . . ?
C1 O2 U1 101.0(12) . . ?
C10 C9 C8 123.3(14) . . ?
C8 C13 C12 121.3(14) . . ?
C13 C12 C11 115.5(15) . . ?
O2 C1 O1 108(2) . . ?
O2 C1 C2 125.9(16) . . ?
O1 C1 C2 126.1(17) . . ?
O2 C1 U1 54.0(11) . . ?
O1 C1 U1 54.3(11) . . ?
C2 C1 U1 178.2(12) . . ?
C4 C3 C2 119.2(14) . . ?
C7 C6 C5 122.4(11) . . ?
C4 C5 C6 114.9(12) . . ?
C4 C5 P1 119.6(14) . . ?
C6 C5 P1 125.5(11) . . ?
C7 C2 C1 117.7(18) . . ?
C7 C2 C3 123.2(14) . . ?
C1 C2 C3 119.0(16) . . ?
C6 C7 C2 119.6(15) . . ?
C18 C17 C19 112.3(15) . . ?
C18 C17 P1 122.6(13) . . ?
C19 C17 P1 125.0(11) . . ?
C10 C11 C21 123.7(18) . . ?
C10 C11 C12 121.2(17) . . ?
C21 C11 C12 114.9(16) . . ?
C14 O5 U1 95.3(9) . 4_456 ?
C14 O6 U1 96.1(10) . 4_456 ?
C16 C15 C20 119.9(17) . . ?
C16 C15 C14 123.3(19) . . ?
C20 C15 C14 115.6(17) . . ?
O6 C14 O5 114.4(16) . . ?
O6 C14 C15 124.6(16) . . ?
O5 C14 C15 120.9(16) . . ?
O6 C14 U1 57.7(8) . 4_456 ?
O5 C14 U1 58.0(8) . 4_456 ?
C15 C14 U1 170.1(11) . 4_456 ?
C15 C16 C18 116.0(17) . . ?
C17 C18 C16 129.3(17) . . ?
C20 C19 C17 118.1(14) . . ?
C19 C20 C15 121.3(18) . . ?
C21 O8 U1 95.6(10) . 2_655 ?
C21 O7 U1 98.0(11) . 2_655 ?
O7 C21 O8 115.4(17) . . ?
O7 C21 C11 117.4(17) . . ?
O8 C21 C11 127.2(16) . . ?
O7 C21 U1 57.3(9) . 2_655 ?
O8 C21 U1 58.6(8) . 2_655 ?
C11 C21 U1 168.5(14) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        18.87
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.077
