# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_p2(1)-n
_database_code_depnum_ccdc_archive 'CCDC 909639'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H16 Cd N4 S4 '
_chemical_formula_sum            'C30 H18 Cu N4 O11 S2 U'
_chemical_formula_weight         976.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  -P2yn
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7605(6)
_cell_length_b                   24.3058(16)
_cell_length_c                   13.4017(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5270(10)
_cell_angle_gamma                90.00
_cell_volume                     3048.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Cube
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868.0
_exptl_absorpt_coefficient_mu    6.212
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_T_max  0.255
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            20693
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.52
_reflns_number_total             7029
_reflns_number_gt                5904
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0397P)²+2.8518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6997
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_restrained_S_all      1.303
_refine_ls_shift/su_max          0.003
_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 0.11652(2) 0.139085(7) 0.339130(13) 0.02696(7) Uani 1 1 d . . .
Cu Cu -0.13047(7) -0.05839(3) 0.18420(5) 0.03545(16) Uani 1 1 d . . .
S2 S 0.37561(14) 0.24865(5) 0.09322(9) 0.0290(3) Uani 1 1 d . . .
S1 S 0.15620(16) 0.01752(5) 0.29075(10) 0.0358(3) Uani 1 1 d . . .
O1 O 0.2316(5) 0.17311(15) 0.2069(3) 0.0427(10) Uani 1 1 d . . .
O3 O 0.0092(5) 0.11872(15) 0.4828(3) 0.0391(9) Uani 1 1 d . . .
O2 O 0.1482(5) 0.23635(15) 0.2914(3) 0.0498(11) Uani 1 1 d . . .
O8 O 0.1929(5) 0.06654(15) 0.2391(3) 0.0417(10) Uani 1 1 d . . .
O4 O 0.0267(5) 0.20566(15) 0.4453(3) 0.0437(10) Uani 1 1 d . . .
N2 N -0.2532(5) -0.00955(18) 0.0592(3) 0.0351(10) Uani 1 1 d . . .
N1 N -0.2170(5) -0.00774(18) 0.2649(3) 0.0329(9) Uani 1 1 d . . .
N3 N -0.0486(5) -0.1124(2) 0.1042(4) 0.0434(11) Uani 1 1 d . . .
O7 O 0.0915(4) 0.04066(14) 0.3701(3) 0.0342(8) Uani 1 1 d . . .
O10 O 0.0521(4) -0.01388(14) 0.2113(3) 0.0358(3) Uani 1 1 d . . .
N4 N -0.2085(5) -0.12961(18) 0.2320(4) 0.0367(10) Uani 1 1 d . . .
O5 O -0.0562(4) 0.13938(15) 0.2493(3) 0.0405(9) Uani 1 1 d . . .
O6 O 0.2892(5) 0.14047(16) 0.4302(3) 0.0445(10) Uani 1 1 d . . .
O9 O 0.2795(7) -0.0145(2) 0.3383(4) 0.086(2) Uani 1 1 d . . .
O11 O 0.5018(8) -0.0838(4) 0.4046(8) 0.138(3) Uani 1 1 d . . .
C1 C -0.1962(7) -0.0075(2) 0.3674(4) 0.0394(13) Uani 1 1 d . . .
H1 H -0.1314 -0.0321 0.4085 0.047 Uiso 1 1 calc R . .
C2 C -0.2688(7) 0.0286(3) 0.4149(4) 0.0480(15) Uani 1 1 d . . .
H2 H -0.2529 0.0277 0.4866 0.058 Uiso 1 1 calc R . .
C3 C -0.3631(7) 0.0652(3) 0.3561(5) 0.0483(15) Uani 1 1 d . . .
H3 H -0.4146 0.0882 0.3875 0.058 Uiso 1 1 calc R . .
C4 C -0.3834(6) 0.0684(2) 0.2481(4) 0.0368(12) Uani 1 1 d . . .
C5 C -0.3076(5) 0.0303(2) 0.2059(4) 0.0297(10) Uani 1 1 d . . .
C6 C -0.3251(5) 0.0297(2) 0.0957(4) 0.0310(11) Uani 1 1 d . . .
C7 C -0.4136(6) 0.0684(2) 0.0325(4) 0.0381(12) Uani 1 1 d . . .
C8 C -0.4891(7) 0.1068(3) 0.0787(5) 0.0467(14) Uani 1 1 d . . .
H8 H -0.5484 0.1328 0.0368 0.056 Uiso 1 1 calc R . .
C9 C -0.4761(7) 0.1062(3) 0.1816(5) 0.0475(15) Uani 1 1 d . . .
H9 H -0.5285 0.1309 0.2091 0.057 Uiso 1 1 calc R . .
C10 C -0.4247(7) 0.0654(3) -0.0748(4) 0.0480(15) Uani 1 1 d . . .
H10 H -0.4819 0.0905 -0.1205 0.058 Uiso 1 1 calc R . .
C11 C -0.3537(7) 0.0266(3) -0.1119(4) 0.0459(14) Uani 1 1 d . . .
H11 H -0.3608 0.0250 -0.1825 0.055 Uiso 1 1 calc R . .
C12 C -0.2702(6) -0.0108(3) -0.0434(4) 0.0422(13) Uani 1 1 d . . .
H12 H -0.2237 -0.0381 -0.0699 0.051 Uiso 1 1 calc R . .
C13 C 0.0331(7) -0.1024(3) 0.0434(5) 0.0562(18) Uani 1 1 d . . .
H13 H 0.0517 -0.0660 0.0300 0.067 Uiso 1 1 calc R . .
C14 C 0.0936(8) -0.1448(3) -0.0020(6) 0.068(2) Uani 1 1 d . . .
H14 H 0.1519 -0.1366 -0.0441 0.082 Uiso 1 1 calc R . .
C15 C 0.0655(8) -0.1977(3) 0.0164(6) 0.066(2) Uani 1 1 d . . .
H15 H 0.1060 -0.2260 -0.0124 0.079 Uiso 1 1 calc R . .
C16 C -0.0237(7) -0.2103(3) 0.0784(5) 0.0510(17) Uani 1 1 d . . .
C17 C -0.0778(6) -0.1658(2) 0.1214(4) 0.0394(13) Uani 1 1 d . . .
C18 C -0.1663(6) -0.1746(2) 0.1890(4) 0.0395(13) Uani 1 1 d . . .
C19 C -0.2033(7) -0.2290(2) 0.2078(5) 0.0510(17) Uani 1 1 d . . .
C20 C -0.1511(9) -0.2728(3) 0.1622(6) 0.065(2) Uani 1 1 d . . .
H20 H -0.1783 -0.3085 0.1733 0.078 Uiso 1 1 calc R . .
C21 C -0.0628(9) -0.2653(3) 0.1026(6) 0.065(2) Uani 1 1 d . . .
H21 H -0.0262 -0.2956 0.0766 0.078 Uiso 1 1 calc R . .
C22 C -0.2914(9) -0.2337(3) 0.2748(6) 0.064(2) Uani 1 1 d . . .
H22 H -0.3204 -0.2683 0.2905 0.077 Uiso 1 1 calc R . .
C23 C -0.3338(8) -0.1884(3) 0.3160(5) 0.0602(18) Uani 1 1 d . . .
H23 H -0.3925 -0.1918 0.3595 0.072 Uiso 1 1 calc R . .
C24 C -0.2904(7) -0.1371(3) 0.2940(5) 0.0465(14) Uani 1 1 d . . .
H24 H -0.3201 -0.1065 0.3239 0.056 Uiso 1 1 calc R . .
C25 C 0.4006(5) 0.3165(2) 0.0678(3) 0.0282(10) Uani 1 1 d . . .
C26 C 0.3338(6) 0.3507(2) 0.1193(4) 0.0336(11) Uani 1 1 d . . .
H26 H 0.3363 0.3889 0.1153 0.040 Uiso 1 1 calc R . .
C27 C 0.2602(6) 0.3219(2) 0.1795(4) 0.0367(12) Uani 1 1 d . . .
H27 H 0.2086 0.3390 0.2194 0.044 Uiso 1 1 calc R . .
C28 C 0.2730(5) 0.2666(2) 0.1729(4) 0.0282(10) Uani 1 1 d . . .
C29 C 0.2143(6) 0.2227(2) 0.2264(4) 0.0332(11) Uani 1 1 d . . .
C30 C -0.0155(6) 0.1684(2) 0.4956(4) 0.0318(11) Uani 1 1 d . . .


_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 1.771(4) . ?
U1 O6 1.778(4) . ?
U1 O7 2.452(3) . ?
U1 O8 2.456(3) . ?
U1 O4 2.474(3) . ?
U1 O3 2.489(3) . ?
U1 O2 2.491(4) . ?
U1 O1 2.494(3) . ?
U1 C30 2.847(5) . ?
U1 C29 2.855(5) . ?
U1 S1 3.0731(13) . ?
Cu N1 1.980(4) . ?
Cu N3 2.000(5) . ?
Cu O10 2.027(4) . ?
Cu N4 2.065(5) . ?
Cu N2 2.123(5) . ?
S2 C25 1.715(5) . ?
S2 C28 1.716(5) . ?
S1 O9 1.423(5) . ?
S1 O10 1.461(4) . ?
S1 O8 1.473(4) . ?
S1 O7 1.493(3) . ?
O1 C29 1.256(6) . ?
O3 C30 1.253(6) . ?
O2 C29 1.267(6) . ?
O4 C30 1.266(6) . ?
N2 C12 1.339(7) . ?
N2 C6 1.356(6) . ?
N1 C1 1.331(6) . ?
N1 C5 1.365(7) . ?
N3 C13 1.315(8) . ?
N3 C17 1.361(8) . ?
N4 C24 1.319(8) . ?
N4 C18 1.353(7) . ?
C1 C2 1.390(8) . ?
C2 C3 1.358(9) . ?
C3 C4 1.406(8) . ?
C4 C5 1.401(7) . ?
C4 C9 1.414(8) . ?
C5 C6 1.438(6) . ?
C6 C7 1.390(8) . ?
C7 C10 1.412(8) . ?
C7 C8 1.435(8) . ?
C8 C9 1.348(8) . ?
C10 C11 1.345(9) . ?
C11 C12 1.380(9) . ?
C13 C14 1.410(9) . ?
C14 C15 1.351(11) . ?
C15 C16 1.397(11) . ?
C16 C17 1.398(8) . ?
C16 C21 1.451(10) . ?
C17 C18 1.435(9) . ?
C18 C19 1.411(8) . ?
C19 C20 1.396(10) . ?
C19 C22 1.414(11) . ?
C20 C21 1.344(12) . ?
C22 C23 1.349(11) . ?
C23 C24 1.375(9) . ?
C25 C26 1.361(7) . ?
C25 C30 1.480(6) 4_665 ?
C26 C27 1.409(7) . ?
C27 C28 1.354(7) . ?
C28 C29 1.487(6) . ?
C30 C25 1.480(6) 4_566 ?

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 O6 178.58(18) . . ?
O5 U1 O7 89.86(15) . . ?
O6 U1 O7 91.32(15) . . ?
O5 U1 O8 90.57(16) . . ?
O6 U1 O8 90.74(17) . . ?
O7 U1 O8 56.80(11) . . ?
O5 U1 O4 87.93(16) . . ?
O6 U1 O4 90.82(17) . . ?
O7 U1 O4 118.17(11) . . ?
O8 U1 O4 174.77(12) . . ?
O5 U1 O3 89.90(16) . . ?
O6 U1 O3 89.86(17) . . ?
O7 U1 O3 65.86(11) . . ?
O8 U1 O3 122.65(12) . . ?
O4 U1 O3 52.36(12) . . ?
O5 U1 O2 89.15(17) . . ?
O6 U1 O2 89.76(17) . . ?
O7 U1 O2 174.21(11) . . ?
O8 U1 O2 117.51(12) . . ?
O4 U1 O2 67.49(12) . . ?
O3 U1 O2 119.84(12) . . ?
O5 U1 O1 92.85(16) . . ?
O6 U1 O1 87.20(17) . . ?
O7 U1 O1 122.04(12) . . ?
O8 U1 O1 65.29(12) . . ?
O4 U1 O1 119.78(11) . . ?
O3 U1 O1 171.61(12) . . ?
O2 U1 O1 52.33(12) . . ?
O5 U1 C30 87.54(17) . . ?
O6 U1 C30 91.64(18) . . ?
O7 U1 C30 91.83(13) . . ?
O8 U1 C30 148.59(13) . . ?
O4 U1 C30 26.34(13) . . ?
O3 U1 C30 26.08(14) . . ?
O2 U1 C30 93.83(13) . . ?
O1 U1 C30 146.12(14) . . ?
O5 U1 C29 91.96(17) . . ?
O6 U1 C29 87.46(18) . . ?
O7 U1 C29 148.10(13) . . ?
O8 U1 C29 91.33(14) . . ?
O4 U1 C29 93.73(14) . . ?
O3 U1 C29 145.96(14) . . ?
O2 U1 C29 26.30(13) . . ?
O1 U1 C29 26.06(13) . . ?
C30 U1 C29 120.07(15) . . ?
O5 U1 S1 90.76(12) . . ?
O6 U1 S1 90.65(13) . . ?
O7 U1 S1 28.63(8) . . ?
O8 U1 S1 28.17(9) . . ?
O4 U1 S1 146.80(9) . . ?
O3 U1 S1 94.48(9) . . ?
O2 U1 S1 145.68(9) . . ?
O1 U1 S1 93.42(9) . . ?
C30 U1 S1 120.46(10) . . ?
C29 U1 S1 119.47(11) . . ?
N1 Cu N3 177.30(19) . . ?
N1 Cu O10 93.45(16) . . ?
N3 Cu O10 88.95(17) . . ?
N1 Cu N4 95.71(19) . . ?
N3 Cu N4 81.6(2) . . ?
O10 Cu N4 140.78(17) . . ?
N1 Cu N2 81.40(17) . . ?
N3 Cu N2 99.57(19) . . ?
O10 Cu N2 96.48(16) . . ?
N4 Cu N2 122.57(18) . . ?
C25 S2 C28 91.2(2) . . ?
O9 S1 O10 111.4(3) . . ?
O9 S1 O8 111.4(3) . . ?
O10 S1 O8 107.0(2) . . ?
O9 S1 O7 111.3(3) . . ?
O10 S1 O7 111.6(2) . . ?
O8 S1 O7 103.8(2) . . ?
O9 S1 U1 125.0(3) . . ?
O10 S1 U1 123.57(16) . . ?
O8 S1 U1 51.95(14) . . ?
O7 S1 U1 51.91(14) . . ?
C29 O1 U1 93.2(3) . . ?
C30 O3 U1 93.1(3) . . ?
C29 O2 U1 93.1(3) . . ?
S1 O8 U1 99.88(17) . . ?
C30 O4 U1 93.5(3) . . ?
C12 N2 C6 117.4(5) . . ?
C12 N2 Cu 132.5(4) . . ?
C6 N2 Cu 110.1(3) . . ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Cu 127.1(4) . . ?
C5 N1 Cu 114.3(3) . . ?
C13 N3 C17 118.4(5) . . ?
C13 N3 Cu 128.0(5) . . ?
C17 N3 Cu 113.6(4) . . ?
S1 O7 U1 99.45(17) . . ?
S1 O10 Cu 143.4(2) . . ?
C24 N4 C18 118.0(5) . . ?
C24 N4 Cu 130.9(4) . . ?
C18 N4 Cu 111.2(4) . . ?
N1 C1 C2 121.8(5) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C4 120.5(5) . . ?
C5 C4 C3 116.3(5) . . ?
C5 C4 C9 119.4(5) . . ?
C3 C4 C9 124.2(5) . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 C6 117.2(4) . . ?
C4 C5 C6 119.9(5) . . ?
N2 C6 C7 123.5(4) . . ?
N2 C6 C5 117.0(5) . . ?
C7 C6 C5 119.4(5) . . ?
C6 C7 C10 116.1(5) . . ?
C6 C7 C8 118.9(5) . . ?
C10 C7 C8 125.0(6) . . ?
C9 C8 C7 121.6(6) . . ?
C8 C9 C4 120.6(5) . . ?
C11 C10 C7 120.9(6) . . ?
C10 C11 C12 119.0(5) . . ?
N2 C12 C11 123.1(5) . . ?
N3 C13 C14 122.3(7) . . ?
C15 C14 C13 119.0(7) . . ?
C14 C15 C16 120.7(6) . . ?
C15 C16 C17 116.6(6) . . ?
C15 C16 C21 125.6(6) . . ?
C17 C16 C21 117.7(7) . . ?
N3 C17 C16 123.0(6) . . ?
N3 C17 C18 116.2(5) . . ?
C16 C17 C18 120.8(6) . . ?
N4 C18 C19 123.8(6) . . ?
N4 C18 C17 117.4(5) . . ?
C19 C18 C17 118.8(6) . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 C22 125.4(7) . . ?
C18 C19 C22 115.0(6) . . ?
C21 C20 C19 122.1(7) . . ?
C20 C21 C16 120.9(6) . . ?
C23 C22 C19 120.4(6) . . ?
C22 C23 C24 120.2(7) . . ?
N4 C24 C23 122.6(6) . . ?
C26 C25 C30 127.9(5) . 4_665 ?
C26 C25 S2 111.8(4) . . ?
C30 C25 S2 120.3(4) 4_665 . ?
C25 C26 C27 112.5(4) . . ?
C28 C27 C26 112.6(5) . . ?
C27 C28 C29 128.7(5) . . ?
C27 C28 S2 111.9(4) . . ?
C29 C28 S2 119.4(4) . . ?
O1 C29 O2 121.3(4) . . ?
O1 C29 C28 119.7(4) . . ?
O2 C29 C28 119.0(5) . . ?
O1 C29 U1 60.7(2) . . ?
O2 C29 U1 60.6(3) . . ?
C28 C29 U1 176.6(4) . . ?
O3 C30 O4 120.8(4) . . ?
O3 C30 C25 119.5(4) . 4_566 ?
O4 C30 C25 119.7(4) . 4_566 ?
O3 C30 U1 60.8(2) . . ?
O4 C30 U1 60.1(2) . . ?
C25 C30 U1 173.6(4) 4_566 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.423
_refine_diff_density_min         -3.872
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 909140'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C18 H6 O16 S3 U2, C36 H24 N6 Zn, C6 H2 O4 S, 6(O)'
_chemical_formula_sum            'C60 H32 N6 O26 S4 U2 Zn '
_chemical_formula_weight         1922.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   13.935(3)
_cell_length_b                   15.908(3)
_cell_length_c                   18.260(4)
_cell_angle_alpha                102.65(3)
_cell_angle_beta                 112.21(3)
_cell_angle_gamma                104.07(3)
_cell_volume                     3410.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       triclinic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840.0
_exptl_absorpt_coefficient_mu    5.293
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            32693
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.48
_reflns_number_total             15636
_reflns_number_gt                11962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0524P)²+6.5083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15067
_refine_ls_number_parameters     892
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_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 0.601961(16) 0.909378(14) 0.410088(11) 0.02843(6) Uani 1 1 d . . .
U2 U 0.936928(16) 1.253679(13) 0.072608(11) 0.02739(6) Uani 1 1 d . . .
Zn3 Zn 1.25913(6) 1.23497(5) 0.89595(4) 0.03557(15) Uani 1 1 d . . .
S1 S 0.76272(12) 1.07788(9) 0.73983(8) 0.0332(3) Uani 1 1 d . . .
S2 S 1.26562(11) 1.58287(10) 0.23602(8) 0.0344(3) Uani 1 1 d . . .
S3 S 0.78540(11) 1.08039(9) 0.24853(8) 0.0311(3) Uani 1 1 d . . .
S4 S 1.1058(2) 1.39928(17) 0.60191(16) 0.0822(7) Uani 1 1 d . . .
O1 O 0.5730(4) 0.8697(3) 0.5276(2) 0.0420(10) Uani 1 1 d . . .
O2 O 0.6944(3) 1.0053(3) 0.5589(2) 0.0382(10) Uani 1 1 d . . .
O3 O 0.7984(4) 1.1029(3) -0.0321(2) 0.0425(11) Uani 1 1 d . . .
O4 O 0.8753(4) 1.2004(3) -0.0801(2) 0.0419(10) Uani 1 1 d . . .
O5 O 0.9839(4) 1.2822(3) 0.2244(2) 0.0496(12) Uani 1 1 d . . .
O6 O 1.0392(4) 1.3745(3) 0.0342(2) 0.0406(10) Uani 1 1 d . . .
O7 O 0.8465(4) 1.1547(3) 0.1324(2) 0.0434(10) Uani 1 1 d . . .
O8 O 0.4823(4) 0.8081(3) 0.2605(2) 0.0494(12) Uani 1 1 d . . .
O9 O 0.7667(4) 1.0475(3) 0.4492(2) 0.0464(11) Uani 1 1 d . . .
O10 O 0.6656(4) 0.9650(3) 0.3151(2) 0.0519(13) Uani 1 1 d . . .
O11 O 0.4358(4) 0.7688(3) 0.3536(2) 0.0475(12) Uani 1 1 d . . .
O12 O 0.8338(4) 1.3033(3) 0.0582(3) 0.0444(10) Uani 1 1 d . . .
O13 O 1.0826(4) 1.4044(3) 0.1678(2) 0.0420(10) Uani 1 1 d . . .
O14 O 0.5160(4) 0.9743(3) 0.3984(3) 0.0510(12) Uani 1 1 d . . .
O15 O 0.6875(4) 0.8429(3) 0.4229(3) 0.0468(11) Uani 1 1 d . . .
O16 O 0.8267(7) 1.4109(5) 0.5954(5) 0.103(2) Uani 1 1 d . . .
O17 O 1.0417(4) 1.2062(3) 0.0860(3) 0.0408(10) Uani 1 1 d . . .
O18 O 0.8961(6) 1.2987(4) 0.5935(4) 0.089(2) Uani 1 1 d . . .
O20 O 1.3564(7) 1.5925(8) 0.6187(7) 0.143(4) Uani 1 1 d . . .
O19 O 1.3287(9) 1.4468(8) 0.6158(6) 0.151(4) Uani 1 1 d . . .
N1 N 1.1282(4) 1.1091(3) 0.8685(3) 0.0395(12) Uani 1 1 d . . .
N2 N 1.3665(4) 1.3614(4) 0.8955(3) 0.0420(12) Uani 1 1 d . . .
N3 N 1.1802(4) 1.1765(4) 0.7589(3) 0.0381(11) Uani 1 1 d . . .
N4 N 1.1583(4) 1.3197(3) 0.8795(3) 0.0331(10) Uani 1 1 d . . .
N5 N 1.3923(4) 1.1831(3) 0.9283(3) 0.0364(11) Uani 1 1 d . . .
N6 N 1.3172(4) 1.2656(3) 1.0300(3) 0.0364(11) Uani 1 1 d . . .
C1 C 1.0364(8) 1.5323(6) 0.6097(6) 0.078(3) Uani 1 1 d . . .
H1 H 0.9917 1.5672 0.6104 0.094 Uiso 1 1 calc R . .
C2 C 1.0146(5) 1.0561(5) 0.6406(4) 0.0485(17) Uani 1 1 d . . .
C3 C 1.1060(6) 1.0734(5) 0.9221(4) 0.0521(17) Uani 1 1 d . . .
H3 H 1.1503 1.1055 0.9795 0.063 Uiso 1 1 calc R . .
C4 C 1.0367(6) 1.1010(6) 0.5871(4) 0.059(2) Uani 1 1 d . . .
H4 H 0.9881 1.0781 0.5298 0.071 Uiso 1 1 calc R . .
C5 C 1.1882(8) 1.5055(7) 0.6105(5) 0.078(3) Uani 1 1 d . . .
C6 C 0.9002(9) 1.3837(6) 0.5973(6) 0.074(3) Uani 1 1 d . . .
C7 C 0.9854(6) 1.3446(5) 0.8389(4) 0.0501(17) Uani 1 1 d . . .
H7 H 0.9121 1.3249 0.8300 0.060 Uiso 1 1 calc R . .
C8 C 0.9032(5) 1.1802(4) 0.4042(3) 0.0392(14) Uani 1 1 d . . .
H8 H 0.9309 1.2017 0.4625 0.047 Uiso 1 1 calc R . .
C9 C 1.5784(6) 1.1770(6) 1.1336(5) 0.060(2) Uani 1 1 d . . .
H9 H 1.6379 1.1584 1.1569 0.072 Uiso 1 1 calc R . .
C10 C 1.0530(5) 1.2957(5) 0.8676(4) 0.0427(15) Uani 1 1 d . . .
H10 H 1.0239 1.2439 0.8791 0.051 Uiso 1 1 calc R . .
C11 C 1.4695(6) 1.3818(5) 0.9038(5) 0.0545(18) Uani 1 1 d . . .
H11 H 1.5086 1.3442 0.9211 0.065 Uiso 1 1 calc R . .
C12 C 1.4497(5) 1.2469(4) 1.1513(4) 0.0420(14) Uani 1 1 d . . .
C13 C 1.2770(6) 1.3038(5) 1.0778(4) 0.0464(16) Uani 1 1 d . . .
H13 H 1.2186 1.3233 1.0534 0.056 Uiso 1 1 calc R . .
C14 C 0.9536(7) 0.9434(5) 0.8147(6) 0.064(2) Uani 1 1 d . . .
H14 H 0.8954 0.8884 0.7975 0.077 Uiso 1 1 calc R . .
C15 C 0.9729(5) 0.9781(5) 0.7550(5) 0.0499(17) Uani 1 1 d . . .
C16 C 1.3123(5) 1.4191(4) 0.8735(4) 0.0355(13) Uani 1 1 d . . .
C17 C 1.4426(5) 1.1934(4) 1.0110(4) 0.0373(13) Uani 1 1 d . . .
C18 C 0.9473(5) 1.2265(4) 0.3609(3) 0.0386(14) Uani 1 1 d . . .
H18 H 1.0077 1.2820 0.3869 0.046 Uiso 1 1 calc R . .
C19 C 0.6349(6) 0.9159(4) 0.7104(4) 0.0459(16) Uani 1 1 d . . .
H19 H 0.5863 0.8548 0.6833 0.055 Uiso 1 1 calc R . .
C20 C 1.4304(6) 1.1447(5) 0.8776(4) 0.0454(15) Uani 1 1 d . . .
H20 H 1.3966 1.1379 0.8208 0.054 Uiso 1 1 calc R . .
C21 C 1.5318(6) 1.1648(5) 1.0456(4) 0.0480(16) Uani 1 1 d . . .
C22 C 1.5192(6) 1.1146(5) 0.9070(5) 0.057(2) Uani 1 1 d . . .
H22 H 1.5437 1.0877 0.8704 0.068 Uiso 1 1 calc R . .
C23 C 1.3590(6) 1.4971(4) 0.8560(4) 0.0478(16) Uani 1 1 d . . .
C24 C 0.6781(6) 0.9647(5) 0.7967(4) 0.0499(17) Uani 1 1 d . . .
H24 H 0.6595 0.9391 0.8328 0.060 Uiso 1 1 calc R . .
C25 C 1.3194(6) 1.3163(5) 1.1646(4) 0.056(2) Uani 1 1 d . . .
H25 H 1.2903 1.3440 1.1970 0.067 Uiso 1 1 calc R . .
C26 C 1.0043(8) 1.4412(6) 0.6042(5) 0.069(2) Uani 1 1 d . . .
C27 C 1.4039(6) 1.2868(5) 1.1994(4) 0.0510(17) Uani 1 1 d . . .
H27 H 1.4318 1.2932 1.2561 0.061 Uiso 1 1 calc R . .
C28 C 1.4659(7) 1.5136(6) 0.8627(6) 0.066(2) Uani 1 1 d . . .
H28 H 1.4992 1.5630 0.8503 0.079 Uiso 1 1 calc R . .
C29 C 0.9245(6) 0.9724(6) 0.6117(5) 0.060(2) Uani 1 1 d . . .
H29 H 0.8771 0.9438 0.5542 0.072 Uiso 1 1 calc R . .
C30 C 1.5383(6) 1.2144(5) 1.1827(4) 0.0543(19) Uani 1 1 d . . .
H30 H 1.5691 1.2194 1.2391 0.065 Uiso 1 1 calc R . .
C31 C 1.2961(6) 1.5530(4) 0.8329(5) 0.0521(17) Uani 1 1 d . . .
H31 H 1.3278 1.6058 0.8238 0.062 Uiso 1 1 calc R . .
C32 C 1.5693(6) 1.1253(6) 0.9901(5) 0.061(2) Uani 1 1 d . . .
H32 H 1.6291 1.1062 1.0106 0.073 Uiso 1 1 calc R . .
C33 C 0.8100(5) 1.1215(4) -0.0924(3) 0.0351(13) Uani 1 1 d . . .
C34 C 0.4202(5) 0.7538(4) 0.2779(4) 0.0389(14) Uani 1 1 d . . .
C35 C 0.6442(5) 0.9460(4) 0.5816(3) 0.0328(12) Uani 1 1 d . . .
C36 C 1.1998(5) 1.3956(4) 0.8633(3) 0.0339(12) Uani 1 1 d . . .
C37 C 0.8156(5) 1.1005(4) 0.3521(3) 0.0302(12) Uani 1 1 d . . .
C38 C 1.1783(4) 1.5190(4) 0.1318(3) 0.0288(11) Uani 1 1 d . . .
C39 C 0.9086(5) 1.2077(4) 0.2075(4) 0.0351(13) Uani 1 1 d . . .
C40 C 0.7458(5) 1.0346(4) 0.3740(3) 0.0380(14) Uani 1 1 d . . .
C41 C 1.1393(8) 1.5676(7) 0.6142(6) 0.080(3) Uani 1 1 d . . .
H41 H 1.1716 1.6285 0.6192 0.096 Uiso 1 1 calc R . .
C42 C 1.0874(5) 1.0993(4) 0.7276(3) 0.0371(13) Uani 1 1 d . . .
C43 C 1.0961(4) 1.4279(4) 0.1092(3) 0.0302(11) Uani 1 1 d . . .
C44 C 1.1951(5) 1.5643(4) 0.0798(3) 0.0341(12) Uani 1 1 d . . .
H44 H 1.1545 1.5403 0.0214 0.041 Uiso 1 1 calc R . .
C45 C 0.8910(5) 1.1803(4) 0.2749(3) 0.0313(12) Uani 1 1 d . . .
C46 C 1.3262(4) 1.6705(4) 0.2097(3) 0.0318(12) Uani 1 1 d . . .
C47 C 0.6727(5) 0.9688(4) 0.6721(3) 0.0323(12) Uani 1 1 d . . .
C48 C 1.2813(5) 1.6522(4) 0.1250(3) 0.0322(12) Uani 1 1 d . . .
H48 H 1.3044 1.6925 0.0998 0.039 Uiso 1 1 calc R . .
C49 C 1.4012(5) 1.2366(4) 1.0647(3) 0.0333(12) Uani 1 1 d . . .
C50 C 0.7487(5) 1.0519(4) 0.8225(3) 0.0309(12) Uani 1 1 d . . .
C51 C 1.1400(5) 1.4511(4) 0.8366(4) 0.0412(14) Uani 1 1 d . . .
C52 C 1.5208(7) 1.4573(6) 0.8874(6) 0.070(2) Uani 1 1 d . . .
H52 H 1.5926 1.4690 0.8933 0.084 Uiso 1 1 calc R . .
C53 C 1.1917(7) 1.5318(5) 0.8237(4) 0.0511(17) Uani 1 1 d . . .
H53 H 1.1528 1.5702 0.8089 0.061 Uiso 1 1 calc R . .
C54 C 1.0207(7) 0.9913(5) 0.8971(5) 0.062(2) Uani 1 1 d . . .
H54 H 1.0096 0.9690 0.9374 0.074 Uiso 1 1 calc R . .
C55 C 1.0283(6) 1.4221(5) 0.8239(4) 0.0480(16) Uani 1 1 d . . .
H55 H 0.9843 1.4560 0.8054 0.058 Uiso 1 1 calc R . .
C56 C 1.1999(6) 1.2124(5) 0.7049(4) 0.0502(17) Uani 1 1 d . . .
H56 H 1.2643 1.2633 0.7250 0.060 Uiso 1 1 calc R . .
C57 C 1.1275(7) 1.1765(6) 0.6190(4) 0.0569(19) Uani 1 1 d . . .
H57 H 1.1425 1.2055 0.5835 0.068 Uiso 1 1 calc R . .
C58 C 1.0626(5) 1.0614(4) 0.7848(4) 0.0364(13) Uani 1 1 d . . .
C59 C 0.9067(6) 0.9346(5) 0.6646(5) 0.057(2) Uani 1 1 d . . .
H59 H 0.8494 0.8778 0.6433 0.069 Uiso 1 1 calc R . .
C62 C 1.2986(11) 1.5195(11) 0.6143(8) 0.114(4) Uani 1 1 d . . .
O21 O 1.5164(9) 1.4695(10) 0.6209(7) 0.187(5) Uani 1 1 d . . .
O22 O 0.4704(15) 0.6720(8) 0.4986(10) 0.230(7) Uani 1 1 d . . .
O23 O 1.6440(12) 1.2312(11) 1.3971(8) 0.230(7) Uani 1 1 d . . .
O24 O 1.6320(15) 1.6351(14) 0.6303(8) 0.273(9) Uani 1 1 d . . .
O25 O 0.7112(6) 1.1929(4) 0.5742(5) 0.099(2) Uani 1 1 d . . .
O26 O 1.1833(7) 1.4064(6) 0.3719(5) 0.121(3) Uani 1 1 d . . .


_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 O14 1.747(5) . ?
U1 O15 1.762(5) . ?
U1 O2 2.439(4) . ?
U1 O10 2.455(4) . ?
U1 O11 2.468(4) . ?
U1 O8 2.481(4) . ?
U1 O9 2.495(4) . ?
U1 O1 2.508(4) . ?
U1 C40 2.838(6) . ?
U1 C34 2.843(6) . ?
U1 C35 2.852(5) . ?
U2 O17 1.763(4) . ?
U2 O12 1.764(4) . ?
U2 O4 2.456(4) . ?
U2 O13 2.456(4) . ?
U2 O3 2.467(4) . ?
U2 O7 2.467(4) . ?
U2 O6 2.497(4) . ?
U2 O5 2.500(4) . ?
U2 C33 2.831(5) . ?
U2 C43 2.850(6) . ?
U2 C39 2.853(6) . ?
Zn3 N5 2.146(5) . ?
Zn3 N4 2.158(5) . ?
Zn3 N6 2.161(5) . ?
Zn3 N1 2.164(5) . ?
Zn3 N3 2.176(5) . ?
Zn3 N2 2.199(5) . ?
S1 C47 1.716(6) . ?
S1 C50 1.716(5) . ?
S2 C46 1.706(6) . ?
S2 C38 1.714(5) . ?
S3 C45 1.708(6) . ?
S3 C37 1.710(5) . ?
S4 C26 1.714(10) . ?
S4 C5 1.733(11) . ?
O1 C35 1.257(7) . ?
O2 C35 1.274(7) . ?
O3 C33 1.256(7) . ?
O4 C33 1.274(7) . ?
O5 C39 1.261(7) . ?
O6 C43 1.252(6) . ?
O7 C39 1.258(7) . ?
O8 C34 1.249(7) . ?
O9 C40 1.248(7) . ?
O10 C40 1.265(7) . ?
O11 C34 1.272(7) . ?
O13 C43 1.269(7) . ?
O16 C6 1.197(12) . ?
O18 C6 1.325(11) . ?
O20 C62 1.208(17) . ?
O19 C62 1.325(15) . ?
N1 C3 1.327(8) . ?
N1 C58 1.358(7) . ?
N2 C11 1.333(8) . ?
N2 C16 1.358(8) . ?
N3 C56 1.322(8) . ?
N3 C42 1.367(8) . ?
N4 C10 1.340(8) . ?
N4 C36 1.351(8) . ?
N5 C20 1.339(8) . ?
N5 C17 1.354(8) . ?
N6 C13 1.322(8) . ?
N6 C49 1.347(7) . ?
C1 C41 1.371(13) . ?
C1 C26 1.378(12) . ?
C2 C4 1.410(11) . ?
C2 C42 1.410(8) . ?
C2 C29 1.416(11) . ?
C3 C54 1.378(10) . ?
C4 C57 1.334(11) . ?
C5 C41 1.334(13) . ?
C5 C62 1.471(17) . ?
C6 C26 1.456(13) . ?
C7 C55 1.364(10) . ?
C7 C10 1.390(9) . ?
C8 C37 1.358(8) . ?
C8 C18 1.397(8) . ?
C9 C30 1.334(11) . ?
C9 C21 1.434(10) . ?
C11 C52 1.396(11) . ?
C12 C27 1.399(9) . ?
C12 C49 1.417(8) . ?
C12 C30 1.423(10) . ?
C13 C25 1.413(9) . ?
C14 C54 1.344(11) . ?
C14 C15 1.406(11) . ?
C15 C58 1.405(9) . ?
C15 C59 1.447(10) . ?
C16 C23 1.416(9) . ?
C16 C36 1.447(8) . ?
C17 C21 1.399(8) . ?
C17 C49 1.447(8) . ?
C18 C45 1.379(8) . ?
C19 C47 1.339(8) . ?
C19 C24 1.402(8) . ?
C20 C22 1.395(10) . ?
C21 C32 1.405(10) . ?
C22 C32 1.359(11) . ?
C23 C28 1.401(10) . ?
C23 C31 1.414(10) . ?
C24 C50 1.346(8) . ?
C25 C27 1.358(10) . ?
C28 C52 1.356(12) . ?
C29 C59 1.312(11) . ?
C31 C53 1.346(10) . ?
C33 C50 1.468(7) 1_554 ?
C34 C46 1.491(7) 1_445 ?
C35 C47 1.480(7) . ?
C36 C51 1.396(8) . ?
C37 C40 1.479(8) . ?
C38 C44 1.364(8) . ?
C38 C43 1.468(8) . ?
C39 C45 1.476(8) . ?
C42 C58 1.423(9) . ?
C44 C48 1.417(8) . ?
C46 C48 1.362(7) . ?
C46 C34 1.491(7) 1_665 ?
C50 C33 1.468(7) 1_556 ?
C51 C55 1.423(9) . ?
C51 C53 1.424(10) . ?
C56 C57 1.391(10) . ?

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
O14 U1 O15 179.0(2) . . ?
O14 U1 O2 85.11(18) . . ?
O15 U1 O2 94.54(17) . . ?
O14 U1 O10 90.3(2) . . ?
O15 U1 O10 90.7(2) . . ?
O2 U1 O10 118.28(14) . . ?
O14 U1 O11 88.9(2) . . ?
O15 U1 O11 90.5(2) . . ?
O2 U1 O11 120.80(14) . . ?
O10 U1 O11 120.59(13) . . ?
O14 U1 O8 89.5(2) . . ?
O15 U1 O8 90.74(19) . . ?
O2 U1 O8 171.62(14) . . ?
O10 U1 O8 68.07(13) . . ?
O11 U1 O8 52.53(13) . . ?
O14 U1 O9 91.6(2) . . ?
O15 U1 O9 89.2(2) . . ?
O2 U1 O9 66.18(13) . . ?
O10 U1 O9 52.43(13) . . ?
O11 U1 O9 173.01(12) . . ?
O8 U1 O9 120.49(13) . . ?
O14 U1 O1 93.76(19) . . ?
O15 U1 O1 85.28(18) . . ?
O2 U1 O1 52.53(13) . . ?
O10 U1 O1 169.43(14) . . ?
O11 U1 O1 69.31(13) . . ?
O8 U1 O1 121.67(13) . . ?
O9 U1 O1 117.61(13) . . ?
O14 U1 C40 90.2(2) . . ?
O15 U1 C40 90.7(2) . . ?
O2 U1 C40 91.97(15) . . ?
O10 U1 C40 26.40(14) . . ?
O11 U1 C40 146.99(15) . . ?
O8 U1 C40 94.47(15) . . ?
O9 U1 C40 26.05(14) . . ?
O1 U1 C40 143.63(15) . . ?
O14 U1 C34 89.6(2) . . ?
O15 U1 C34 90.2(2) . . ?
O2 U1 C34 147.17(16) . . ?
O10 U1 C34 94.07(16) . . ?
O11 U1 C34 26.53(15) . . ?
O8 U1 C34 26.01(15) . . ?
O9 U1 C34 146.48(15) . . ?
O1 U1 C34 95.72(16) . . ?
C40 U1 C34 120.48(17) . . ?
O14 U1 C35 89.62(19) . . ?
O15 U1 C35 89.65(18) . . ?
O2 U1 C35 26.41(15) . . ?
O10 U1 C35 144.42(15) . . ?
O11 U1 C35 94.98(16) . . ?
O8 U1 C35 147.50(15) . . ?
O9 U1 C35 92.01(15) . . ?
O1 U1 C35 26.12(15) . . ?
C40 U1 C35 118.02(17) . . ?
C34 U1 C35 121.50(17) . . ?
O17 U2 O12 178.5(2) . . ?
O17 U2 O4 89.36(18) . . ?
O12 U2 O4 89.98(18) . . ?
O17 U2 O13 88.53(18) . . ?
O12 U2 O13 90.66(19) . . ?
O4 U2 O13 122.15(14) . . ?
O17 U2 O3 89.09(18) . . ?
O12 U2 O3 91.60(19) . . ?
O4 U2 O3 52.97(13) . . ?
O13 U2 O3 174.60(13) . . ?
O17 U2 O7 93.61(18) . . ?
O12 U2 O7 87.91(19) . . ?
O4 U2 O7 119.12(14) . . ?
O13 U2 O7 118.71(13) . . ?
O3 U2 O7 66.28(13) . . ?
O17 U2 O6 89.07(17) . . ?
O12 U2 O6 89.41(19) . . ?
O4 U2 O6 69.79(13) . . ?
O13 U2 O6 52.38(12) . . ?
O3 U2 O6 122.74(12) . . ?
O7 U2 O6 170.68(13) . . ?
O17 U2 O5 88.77(19) . . ?
O12 U2 O5 92.10(18) . . ?
O4 U2 O5 171.02(14) . . ?
O13 U2 O5 66.58(14) . . ?
O3 U2 O5 118.21(14) . . ?
O7 U2 O5 52.28(14) . . ?
O6 U2 O5 118.95(13) . . ?
O17 U2 C33 88.51(19) . . ?
O12 U2 C33 91.51(19) . . ?
O4 U2 C33 26.69(15) . . ?
O13 U2 C33 148.73(15) . . ?
O3 U2 C33 26.29(15) . . ?
O7 U2 C33 92.54(16) . . ?
O6 U2 C33 96.45(15) . . ?
O5 U2 C33 144.43(16) . . ?
O17 U2 C43 88.64(18) . . ?
O12 U2 C43 90.06(19) . . ?
O4 U2 C43 95.80(15) . . ?
O13 U2 C43 26.35(14) . . ?
O3 U2 C43 148.71(14) . . ?
O7 U2 C43 145.01(14) . . ?
O6 U2 C43 26.02(13) . . ?
O5 U2 C43 92.93(15) . . ?
C33 U2 C43 122.44(17) . . ?
O17 U2 C39 91.24(19) . . ?
O12 U2 C39 90.09(19) . . ?
O4 U2 C39 145.15(15) . . ?
O13 U2 C39 92.70(15) . . ?
O3 U2 C39 92.19(15) . . ?
O7 U2 C39 26.09(15) . . ?
O6 U2 C39 145.06(15) . . ?
O5 U2 C39 26.19(15) . . ?
C33 U2 C39 118.48(17) . . ?
C43 U2 C39 119.05(16) . . ?
N5 Zn3 N4 165.85(19) . . ?
N5 Zn3 N6 77.96(18) . . ?
N4 Zn3 N6 97.55(18) . . ?
N5 Zn3 N1 97.0(2) . . ?
N4 Zn3 N1 96.52(19) . . ?
N6 Zn3 N1 91.23(19) . . ?
N5 Zn3 N3 100.90(18) . . ?
N4 Zn3 N3 86.20(18) . . ?
N6 Zn3 N3 168.2(2) . . ?
N1 Zn3 N3 77.2(2) . . ?
N5 Zn3 N2 91.0(2) . . ?
N4 Zn3 N2 76.47(19) . . ?
N6 Zn3 N2 100.4(2) . . ?
N1 Zn3 N2 167.04(19) . . ?
N3 Zn3 N2 91.3(2) . . ?
C47 S1 C50 90.5(3) . . ?
C46 S2 C38 91.0(3) . . ?
C45 S3 C37 91.2(3) . . ?
C26 S4 C5 91.3(5) . . ?
C35 O1 U1 92.4(3) . . ?
C35 O2 U1 95.2(3) . . ?
C33 O3 U2 93.2(3) . . ?
C33 O4 U2 93.3(3) . . ?
C39 O5 U2 92.8(3) . . ?
C43 O6 U2 92.9(3) . . ?
C39 O7 U2 94.4(3) . . ?
C34 O8 U1 93.4(3) . . ?
C40 O9 U1 92.5(3) . . ?
C40 O10 U1 93.9(4) . . ?
C34 O11 U1 93.4(3) . . ?
C43 O13 U2 94.4(3) . . ?
C3 N1 C58 117.4(6) . . ?
C3 N1 Zn3 128.6(5) . . ?
C58 N1 Zn3 114.0(4) . . ?
C11 N2 C16 118.0(6) . . ?
C11 N2 Zn3 128.7(5) . . ?
C16 N2 Zn3 112.8(4) . . ?
C56 N3 C42 117.9(5) . . ?
C56 N3 Zn3 129.0(5) . . ?
C42 N3 Zn3 112.2(4) . . ?
C10 N4 C36 117.8(5) . . ?
C10 N4 Zn3 126.4(4) . . ?
C36 N4 Zn3 114.4(4) . . ?
C20 N5 C17 118.5(5) . . ?
C20 N5 Zn3 128.0(4) . . ?
C17 N5 Zn3 113.5(4) . . ?
C13 N6 C49 119.1(5) . . ?
C13 N6 Zn3 128.0(4) . . ?
C49 N6 Zn3 112.8(4) . . ?
C41 C1 C26 114.7(9) . . ?
C4 C2 C42 116.5(7) . . ?
C4 C2 C29 123.7(6) . . ?
C42 C2 C29 119.8(7) . . ?
N1 C3 C54 123.5(7) . . ?
C57 C4 C2 119.8(6) . . ?
C41 C5 C62 127.5(12) . . ?
C41 C5 S4 111.7(8) . . ?
C62 C5 S4 120.7(10) . . ?
O16 C6 O18 124.0(10) . . ?
O16 C6 C26 123.3(9) . . ?
O18 C6 C26 112.7(10) . . ?
C55 C7 C10 119.0(6) . . ?
C37 C8 C18 112.7(5) . . ?
C30 C9 C21 121.5(7) . . ?
N4 C10 C7 123.0(6) . . ?
N2 C11 C52 122.5(7) . . ?
C27 C12 C49 116.6(6) . . ?
C27 C12 C30 124.7(6) . . ?
C49 C12 C30 118.7(6) . . ?
N6 C13 C25 122.5(6) . . ?
C54 C14 C15 118.8(7) . . ?
C58 C15 C14 118.0(7) . . ?
C58 C15 C59 117.2(7) . . ?
C14 C15 C59 124.7(7) . . ?
N2 C16 C23 122.7(6) . . ?
N2 C16 C36 117.6(5) . . ?
C23 C16 C36 119.6(6) . . ?
N5 C17 C21 122.9(6) . . ?
N5 C17 C49 117.4(5) . . ?
C21 C17 C49 119.7(6) . . ?
C45 C18 C8 112.1(5) . . ?
C47 C19 C24 111.3(6) . . ?
N5 C20 C22 122.3(6) . . ?
C17 C21 C32 116.6(6) . . ?
C17 C21 C9 119.0(6) . . ?
C32 C21 C9 124.4(7) . . ?
C32 C22 C20 118.9(6) . . ?
C28 C23 C31 124.1(7) . . ?
C28 C23 C16 117.0(7) . . ?
C31 C23 C16 118.8(6) . . ?
C50 C24 C19 114.1(6) . . ?
C27 C25 C13 118.3(6) . . ?
C1 C26 C6 128.1(9) . . ?
C1 C26 S4 109.4(8) . . ?
C6 C26 S4 122.5(7) . . ?
C25 C27 C12 121.1(6) . . ?
C52 C28 C23 119.8(8) . . ?
C59 C29 C2 121.0(7) . . ?
C9 C30 C12 121.9(6) . . ?
C53 C31 C23 121.8(6) . . ?
C22 C32 C21 120.8(7) . . ?
O3 C33 O4 120.4(5) . . ?
O3 C33 C50 120.0(5) . 1_554 ?
O4 C33 C50 119.5(5) . 1_554 ?
O3 C33 U2 60.5(3) . . ?
O4 C33 U2 60.0(3) . . ?
C50 C33 U2 177.3(4) 1_554 . ?
O8 C34 O11 120.7(5) . . ?
O8 C34 C46 120.2(5) . 1_445 ?
O11 C34 C46 119.1(5) . 1_445 ?
O8 C34 U1 60.6(3) . . ?
O11 C34 U1 60.1(3) . . ?
C46 C34 U1 178.4(5) 1_445 . ?
O1 C35 O2 119.9(5) . . ?
O1 C35 C47 121.5(5) . . ?
O2 C35 C47 118.6(5) . . ?
O1 C35 U1 61.5(3) . . ?
O2 C35 U1 58.4(3) . . ?
C47 C35 U1 176.6(4) . . ?
N4 C36 C51 123.8(6) . . ?
N4 C36 C16 117.3(5) . . ?
C51 C36 C16 118.9(6) . . ?
C8 C37 C40 128.6(5) . . ?
C8 C37 S3 112.2(4) . . ?
C40 C37 S3 119.2(4) . . ?
C44 C38 C43 128.6(5) . . ?
C44 C38 S2 112.1(4) . . ?
C43 C38 S2 119.3(4) . . ?
O7 C39 O5 120.6(5) . . ?
O7 C39 C45 118.3(5) . . ?
O5 C39 C45 121.1(5) . . ?
O7 C39 U2 59.6(3) . . ?
O5 C39 U2 61.1(3) . . ?
C45 C39 U2 177.8(4) . . ?
O9 C40 O10 121.1(6) . . ?
O9 C40 C37 120.3(5) . . ?
O10 C40 C37 118.6(5) . . ?
O9 C40 U1 61.5(3) . . ?
O10 C40 U1 59.7(3) . . ?
C37 C40 U1 177.0(4) . . ?
C5 C41 C1 112.8(10) . . ?
N3 C42 C2 122.5(6) . . ?
N3 C42 C58 118.9(5) . . ?
C2 C42 C58 118.6(6) . . ?
O6 C43 O13 120.2(5) . . ?
O6 C43 C38 121.4(5) . . ?
O13 C43 C38 118.3(4) . . ?
O6 C43 U2 61.0(3) . . ?
O13 C43 U2 59.2(3) . . ?
C38 C43 U2 177.4(4) . . ?
C38 C44 C48 112.4(5) . . ?
C18 C45 C39 128.9(5) . . ?
C18 C45 S3 111.8(4) . . ?
C39 C45 S3 119.3(4) . . ?
C48 C46 C34 127.9(5) . 1_665 ?
C48 C46 S2 112.9(4) . . ?
C34 C46 S2 119.1(4) 1_665 . ?
C19 C47 C35 128.8(5) . . ?
C19 C47 S1 113.0(4) . . ?
C35 C47 S1 118.1(4) . . ?
C46 C48 C44 111.6(5) . . ?
N6 C49 C12 122.4(5) . . ?
N6 C49 C17 118.3(5) . . ?
C12 C49 C17 119.3(5) . . ?
C24 C50 C33 128.9(5) . 1_556 ?
C24 C50 S1 111.1(4) . . ?
C33 C50 S1 120.0(4) 1_556 . ?
C36 C51 C55 116.2(6) . . ?
C36 C51 C53 120.0(6) . . ?
C55 C51 C53 123.8(6) . . ?
C28 C52 C11 119.9(7) . . ?
C31 C53 C51 120.8(6) . . ?
C14 C54 C3 120.2(8) . . ?
C7 C55 C51 120.2(6) . . ?
N3 C56 C57 122.3(7) . . ?
C4 C57 C56 120.7(7) . . ?
N1 C58 C15 122.0(6) . . ?
N1 C58 C42 117.3(6) . . ?
C15 C58 C42 120.7(6) . . ?
C29 C59 C15 122.3(7) . . ?
O20 C62 O19 124.2(15) . . ?
O20 C62 C5 121.8(14) . . ?
O19 C62 C5 113.9(15) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.142
####################################################################### 
# 
# 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_pbcn
_database_code_depnum_ccdc_archive 'CCDC 918273'
loop_
_audit_author_name
_audit_author_address
'H. H. Li'
;Fuzhou University
China
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C7 H2 O8 S U), C36 H24 Cd N6, 2(O) '
_chemical_formula_sum            'C50 H28 Cd N6 O18 S2 U2'
_chemical_formula_weight         1653.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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   Pbcn
_symmetry_space_group_name_Hall  -P2n2ab
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.3215(14)
_cell_length_b                   17.4530(15)
_cell_length_c                   18.0785(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5149.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Cube
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3112
_exptl_absorpt_coefficient_mu    6.846
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.152
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            23033
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5907
_reflns_number_gt                4507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0297P)²+8.6787P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5888
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_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 0.129881(11) 0.130978(9) 0.463173(9) 0.02806(6) Uani 1 1 d . . .
Cd2 Cd 0.5000 0.13951(3) 0.2500 0.04203(14) Uani 1 2 d S . .
S1 S 0.26903(9) 0.22454(7) 0.71623(6) 0.0374(3) Uani 1 1 d . . .
O4 O 0.0882(2) 0.1402(2) 0.33193(18) 0.0425(9) Uani 1 1 d . . .
O3 O 0.1874(2) 0.2158(2) 0.36634(17) 0.0437(9) Uani 1 1 d . . .
O2 O 0.1907(3) 0.1429(2) 0.58969(19) 0.0510(10) Uani 1 1 d . . .
O5 O 0.0054(3) 0.0610(2) 0.4271(2) 0.0583(11) Uani 1 1 d . . .
N3 N 0.4417(3) 0.2458(2) 0.3042(2) 0.0356(10) Uani 1 1 d . . .
N1 N 0.4237(3) 0.0428(3) 0.3101(3) 0.0532(13) Uani 1 1 d . . .
O1 O 0.2549(2) 0.2031(2) 0.50188(18) 0.0526(11) Uani 1 1 d . . .
N2 N 0.5692(3) 0.1001(3) 0.3573(3) 0.0533(12) Uani 1 1 d . . .
O6 O 0.0819(3) 0.0361(2) 0.5531(2) 0.0582(12) Uani 1 1 d . . .
O8 O 0.1957(2) 0.0571(2) 0.4340(2) 0.0485(9) Uani 1 1 d . . .
O7 O 0.0640(2) 0.2051(2) 0.4905(2) 0.0495(10) Uani 1 1 d . . .
O9 O 0.1915(5) 0.0009(5) 0.6870(4) 0.152(3) Uani 1 1 d . . .
C1 C 0.6367(5) 0.1303(5) 0.3841(4) 0.093(3) Uani 1 1 d . . .
H1 H 0.6517 0.1794 0.3692 0.111 Uiso 1 1 calc R . .
C2 C 0.6860(6) 0.0921(8) 0.4334(5) 0.114(4) Uani 1 1 d . . .
H2 H 0.7344 0.1146 0.4497 0.137 Uiso 1 1 calc R . .
C3 C 0.6649(7) 0.0235(8) 0.4578(4) 0.116(4) Uani 1 1 d . . .
H3 H 0.6980 -0.0018 0.4918 0.140 Uiso 1 1 calc R . .
C4 C 0.5933(6) -0.0109(5) 0.4328(4) 0.076(2) Uani 1 1 d . . .
C5 C 0.5467(4) 0.0307(3) 0.3821(3) 0.0482(14) Uani 1 1 d . . .
C6 C 0.4696(4) 0.0005(3) 0.3572(3) 0.0496(15) Uani 1 1 d . . .
C7 C 0.4416(6) -0.0705(3) 0.3838(4) 0.086(3) Uani 1 1 d . . .
C8 C 0.4932(9) -0.1114(5) 0.4347(6) 0.113(5) Uani 1 1 d . . .
H8 H 0.4754 -0.1587 0.4523 0.136 Uiso 1 1 calc R . .
C9 C 0.5632(8) -0.0856(6) 0.4572(5) 0.111(4) Uani 1 1 d . . .
H9 H 0.5947 -0.1150 0.4892 0.133 Uiso 1 1 calc R . .
C10 C 0.3623(8) -0.0953(5) 0.3596(6) 0.111(4) Uani 1 1 d . . .
H10 H 0.3413 -0.1418 0.3761 0.133 Uiso 1 1 calc R . .
C11 C 0.3190(7) -0.0524(6) 0.3142(6) 0.108(4) Uani 1 1 d . . .
H11 H 0.2676 -0.0687 0.2985 0.129 Uiso 1 1 calc R . .
C12 C 0.3501(5) 0.0174(5) 0.2897(4) 0.077(2) Uani 1 1 d . . .
H12 H 0.3185 0.0472 0.2580 0.092 Uiso 1 1 calc R . .
C13 C 0.3870(3) 0.2460(3) 0.3592(3) 0.0452(14) Uani 1 1 d . . .
H13 H 0.3681 0.1992 0.3769 0.054 Uiso 1 1 calc R . .
C14 C 0.3574(4) 0.3122(3) 0.3909(3) 0.0479(14) Uani 1 1 d . . .
H14 H 0.3194 0.3099 0.4291 0.058 Uiso 1 1 calc R . .
C15 C 0.3849(3) 0.3812(3) 0.3654(3) 0.0455(14) Uani 1 1 d . . .
H15 H 0.3653 0.4264 0.3861 0.055 Uiso 1 1 calc R . .
C16 C 0.4423(3) 0.3842(3) 0.3081(3) 0.0376(12) Uani 1 1 d . . .
C17 C 0.4705(3) 0.3141(3) 0.2790(2) 0.0317(11) Uani 1 1 d . . .
C18 C 0.4726(4) 0.4543(3) 0.2780(3) 0.0468(14) Uani 1 1 d . . .
H18 H 0.4544 0.5006 0.2973 0.056 Uiso 1 1 calc R . .
C19 C 0.3470(3) 0.2858(3) 0.7389(3) 0.0345(11) Uani 1 1 d . . .
C20 C 0.3923(3) 0.3069(3) 0.6789(3) 0.0430(13) Uani 1 1 d . . .
H20 H 0.4377 0.3391 0.6811 0.052 Uiso 1 1 calc R . .
C22 C 0.2958(3) 0.2284(3) 0.6245(2) 0.0341(11) Uani 1 1 d . . .
C23 C 0.2445(3) 0.1891(3) 0.5689(3) 0.0399(12) Uani 1 1 d . . .
C24 C 0.1423(3) 0.1888(3) 0.3167(3) 0.0330(11) Uani 1 1 d . . .
C25 C -0.0277(4) 0.0098(3) 0.4663(3) 0.0464(15) Uani 1 1 d . . .
C21 C 0.3625(3) 0.2746(3) 0.6136(3) 0.0435(13) Uani 1 1 d . . .
H21 H 0.3856 0.2836 0.5674 0.052 Uiso 1 1 calc R . .


_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 O7 1.753(4) . ?
U1 O8 1.760(4) . ?
U1 O6 2.449(4) . ?
U1 O5 2.458(4) . ?
U1 O4 2.473(3) . ?
U1 O3 2.478(3) . ?
U1 O1 2.497(4) . ?
U1 O2 2.502(3) . ?
U1 C24 2.841(5) . ?
U1 C23 2.861(5) . ?
Cd2 N3 2.304(4) . ?
Cd2 N3 2.304(4) 3_655 ?
Cd2 N2 2.348(5) 3_655 ?
Cd2 N2 2.348(5) . ?
Cd2 N1 2.362(5) . ?
Cd2 N1 2.362(5) 3_655 ?
S1 C19 1.713(5) . ?
S1 C22 1.717(5) . ?
O4 C24 1.254(5) . ?
O3 C24 1.253(6) . ?
O2 C23 1.249(6) . ?
O5 C25 1.262(6) . ?
N3 C13 1.336(7) . ?
N3 C17 1.358(6) . ?
N1 C12 1.333(8) . ?
N1 C6 1.353(8) . ?
O1 C23 1.248(6) . ?
N2 C1 1.314(8) . ?
N2 C5 1.342(7) . ?
O6 C25 1.243(6) 5_556 ?
C1 C2 1.373(12) . ?
C2 C3 1.322(15) . ?
C3 C4 1.388(15) . ?
C4 C5 1.395(8) . ?
C4 C9 1.462(13) . ?
C5 C6 1.437(9) . ?
C6 C7 1.405(8) . ?
C7 C10 1.433(14) . ?
C7 C8 1.437(14) . ?
C8 C9 1.294(15) . ?
C10 C11 1.317(14) . ?
C11 C12 1.391(11) . ?
C13 C14 1.377(8) . ?
C14 C15 1.367(8) . ?
C15 C16 1.398(7) . ?
C16 C17 1.410(6) . ?
C16 C18 1.426(7) . ?
C17 C17 1.425(9) 3_655 ?
C18 C18 1.351(11) 3_655 ?
C19 C20 1.364(7) . ?
C19 C24 1.484(6) 2 ?
C20 C21 1.395(7) . ?
C22 C21 1.369(7) . ?
C22 C23 1.477(7) . ?
C24 C19 1.484(6) 2_554 ?
C25 O6 1.243(6) 5_556 ?
C25 C25 1.555(10) 5_556 ?

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
O7 U1 O8 178.95(18) . . ?
O7 U1 O6 96.65(17) . . ?
O8 U1 O6 84.15(17) . . ?
O7 U1 O5 86.23(17) . . ?
O8 U1 O5 93.51(16) . . ?
O6 U1 O5 64.90(13) . . ?
O7 U1 O4 93.06(16) . . ?
O8 U1 O4 85.91(15) . . ?
O6 U1 O4 126.35(12) . . ?
O5 U1 O4 63.31(12) . . ?
O7 U1 O3 89.45(16) . . ?
O8 U1 O3 89.74(16) . . ?
O6 U1 O3 173.86(14) . . ?
O5 U1 O3 115.00(12) . . ?
O4 U1 O3 52.22(11) . . ?
O7 U1 O1 92.88(16) . . ?
O8 U1 O1 87.39(17) . . ?
O6 U1 O1 114.60(12) . . ?
O5 U1 O1 178.89(14) . . ?
O4 U1 O1 117.42(11) . . ?
O3 U1 O1 65.62(11) . . ?
O7 U1 O2 85.66(17) . . ?
O8 U1 O2 95.30(16) . . ?
O6 U1 O2 64.97(12) . . ?
O5 U1 O2 127.73(12) . . ?
O4 U1 O2 168.65(11) . . ?
O3 U1 O2 116.45(11) . . ?
O1 U1 O2 51.50(11) . . ?
O7 U1 C24 92.52(16) . . ?
O8 U1 C24 86.46(16) . . ?
O6 U1 C24 151.83(13) . . ?
O5 U1 C24 89.32(13) . . ?
O4 U1 C24 26.15(12) . . ?
O3 U1 C24 26.12(12) . . ?
O1 U1 C24 91.37(12) . . ?
O2 U1 C24 142.56(13) . . ?
O7 U1 C23 87.19(17) . . ?
O8 U1 C23 93.48(17) . . ?
O6 U1 C23 90.33(14) . . ?
O5 U1 C23 153.37(14) . . ?
O4 U1 C23 142.90(13) . . ?
O3 U1 C23 90.70(13) . . ?
O1 U1 C23 25.80(12) . . ?
O2 U1 C23 25.85(12) . . ?
C24 U1 C23 116.75(14) . . ?
N3 Cd2 N3 72.7(2) . 3_655 ?
N3 Cd2 N2 112.88(16) . 3_655 ?
N3 Cd2 N2 94.79(17) 3_655 3_655 ?
N3 Cd2 N2 94.79(17) . . ?
N3 Cd2 N2 112.88(16) 3_655 . ?
N2 Cd2 N2 145.9(2) 3_655 . ?
N3 Cd2 N1 99.33(16) . . ?
N3 Cd2 N1 171.39(16) 3_655 . ?
N2 Cd2 N1 85.24(18) 3_655 . ?
N2 Cd2 N1 70.36(17) . . ?
N3 Cd2 N1 171.39(16) . 3_655 ?
N3 Cd2 N1 99.33(16) 3_655 3_655 ?
N2 Cd2 N1 70.36(17) 3_655 3_655 ?
N2 Cd2 N1 85.24(18) . 3_655 ?
N1 Cd2 N1 88.8(2) . 3_655 ?
C19 S1 C22 91.0(2) . . ?
C24 O4 U1 93.5(3) . . ?
C24 O3 U1 93.4(3) . . ?
C23 O2 U1 93.3(3) . . ?
C25 O5 U1 123.8(3) . . ?
C13 N3 C17 118.6(4) . . ?
C13 N3 Cd2 126.4(3) . . ?
C17 N3 Cd2 114.9(3) . . ?
C12 N1 C6 119.4(6) . . ?
C12 N1 Cd2 125.8(5) . . ?
C6 N1 Cd2 112.8(4) . . ?
C23 O1 U1 93.6(3) . . ?
C1 N2 C5 118.0(6) . . ?
C1 N2 Cd2 126.2(5) . . ?
C5 N2 Cd2 114.1(4) . . ?
C25 O6 U1 118.5(3) 5_556 . ?
N2 C1 C2 122.3(9) . . ?
C3 C2 C1 120.3(9) . . ?
C2 C3 C4 120.1(8) . . ?
C3 C4 C5 116.6(8) . . ?
C3 C4 C9 124.8(9) . . ?
C5 C4 C9 118.5(9) . . ?
N2 C5 C4 122.6(7) . . ?
N2 C5 C6 117.8(5) . . ?
C4 C5 C6 119.5(6) . . ?
N1 C6 C7 121.1(7) . . ?
N1 C6 C5 118.8(5) . . ?
C7 C6 C5 120.1(7) . . ?
C6 C7 C10 117.1(8) . . ?
C6 C7 C8 117.9(9) . . ?
C10 C7 C8 125.0(8) . . ?
C9 C8 C7 123.0(9) . . ?
C8 C9 C4 120.9(9) . . ?
C11 C10 C7 120.2(8) . . ?
C10 C11 C12 120.0(9) . . ?
N1 C12 C11 122.1(9) . . ?
N3 C13 C14 123.1(5) . . ?
C15 C14 C13 118.9(5) . . ?
C14 C15 C16 120.3(5) . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 C18 123.2(5) . . ?
C17 C16 C18 119.3(4) . . ?
N3 C17 C16 121.6(4) . . ?
N3 C17 C17 118.7(3) . 3_655 ?
C16 C17 C17 119.7(3) . 3_655 ?
C18 C18 C16 121.0(3) 3_655 . ?
C20 C19 C24 127.6(5) . 2 ?
C20 C19 S1 112.3(4) . . ?
C24 C19 S1 120.0(4) 2 . ?
C19 C20 C21 112.1(5) . . ?
C21 C22 C23 128.9(4) . . ?
C21 C22 S1 111.3(4) . . ?
C23 C22 S1 119.6(4) . . ?
O1 C23 O2 120.9(5) . . ?
O1 C23 C22 119.5(5) . . ?
O2 C23 C22 119.6(4) . . ?
O1 C23 U1 60.6(3) . . ?
O2 C23 U1 60.8(3) . . ?
C22 C23 U1 171.9(4) . . ?
O3 C24 O4 120.7(4) . . ?
O3 C24 C19 119.8(4) . 2_554 ?
O4 C24 C19 119.5(4) . 2_554 ?
O3 C24 U1 60.5(2) . . ?
O4 C24 U1 60.3(2) . . ?
C19 C24 U1 175.7(4) 2_554 . ?
O6 C25 O5 127.0(5) 5_556 . ?
O6 C25 C25 119.5(5) 5_556 5_556 ?
O5 C25 C25 110.3(6) . 5_556 ?
C22 C21 C20 113.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.117
