# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2092516'
loop_
_audit_author_name
_audit_author_address
'Si-Fu Tang'
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H22 O18 P2 S2 U2'
_chemical_formula_weight         1080.43

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.1219(7)
_cell_length_b                   9.0241(6)
_cell_length_c                   12.5490(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.939(2)
_cell_angle_gamma                90
_cell_volume                     1370.92(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16724
_cell_measurement_theta_min      3.208
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.159
_exptl_absorpt_coefficient_mu    12.144
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_T_max  0.145
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17147
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.208
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             2405
_reflns_number_gt                2059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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. 
;
_vrf_PLAT420_1                   
;
PROBLEM: D-H Without Acceptor       
RESPONSE: Due to the moderate data quality.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0187P)²+6.8060P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2405
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.96170(2) 0.25449(2) 0.12341(2) 0.01457(8) Uani 1 1 d . . . . .
P1 P 0.86922(11) 0.42086(14) -0.12620(10) 0.0159(3) Uani 1 1 d . . . . .
S1 S 0.64900(11) 0.27200(16) -0.18099(11) 0.0248(3) Uani 1 1 d . . . . .
O1 O 0.9009(3) 0.5752(4) -0.0901(3) 0.0203(8) Uani 1 1 d . . . . .
O1W O 1.0616(3) 0.3115(4) 0.2951(3) 0.0276(9) Uani 1 1 d . . . . .
H1W H 1.0171 0.2979 0.3443 0.041 Uiso 1 1 d R U . . .
H2W H 1.0909 0.3968 0.3012 0.041 Uiso 1 1 d R U . . .
O2 O 0.8890(3) 0.3950(4) -0.2432(2) 0.0192(8) Uani 1 1 d . . . . .
O2W O 0.8039(3) 0.0955(5) 0.0590(3) 0.0366(10) Uani 1 1 d . . . . .
H3W H 0.7958 0.0109 0.0872 0.055 Uiso 1 1 d R U . . .
H4W H 0.7546 0.1210 0.0120 0.055 Uiso 1 1 d R U . . .
O3 O 0.9223(3) 0.2990(4) -0.0586(3) 0.0222(8) Uani 1 1 d . . . . .
O4 O 0.6441(3) 0.3087(6) -0.2931(3) 0.0391(11) Uani 1 1 d . . . . .
O5 O 0.6967(3) 0.1330(4) -0.1469(3) 0.0346(10) Uani 1 1 d . . . . .
O6 O 1.0537(3) 0.1116(4) 0.0932(3) 0.0273(9) Uani 1 1 d . . . . .
O7 O 0.8691(3) 0.3976(4) 0.1507(3) 0.0259(9) Uani 1 1 d . . . . .
C1 C 0.4329(5) 0.3551(8) -0.1974(6) 0.0447(17) Uani 1 1 d . . . . .
H1A H 0.4511 0.4058 -0.2585 0.054 Uiso 1 1 calc R U . . .
C2 C 0.3258(6) 0.3558(9) -0.1666(7) 0.057(2) Uani 1 1 d . . . . .
H2A H 0.2709 0.4041 -0.2078 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3005(5) 0.2838(9) -0.0737(6) 0.0492(19) Uani 1 1 d . . . . .
H3A H 0.2282 0.2845 -0.0522 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3799(6) 0.2122(10) -0.0136(6) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.3619 0.1661 0.0495 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4875(5) 0.2072(9) -0.0452(6) 0.0468(18) Uani 1 1 d . . . . .
H5A H 0.5417 0.1562 -0.0049 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5130(5) 0.2799(7) -0.1383(5) 0.0300(13) Uani 1 1 d . . . . .
C7 C 0.7202(4) 0.4165(6) -0.1105(4) 0.0255(12) Uani 1 1 d . . . . .
H7A H 0.7072 0.4066 -0.0352 0.031 Uiso 1 1 calc R U . . .
H7B H 0.6892 0.5106 -0.1344 0.031 Uiso 1 1 calc R U . . .


_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 1.756(4) . ?
U1 O6 1.759(4) . ?
U1 O1 2.320(3) 3_765 ?
U1 O3 2.344(3) . ?
U1 O2 2.356(3) 4_566 ?
U1 O1W 2.471(4) . ?
U1 O2W 2.493(4) . ?
P1 O1 1.508(4) . ?
P1 O3 1.512(4) . ?
P1 O2 1.518(3) . ?
P1 C7 1.827(5) . ?
S1 O5 1.437(4) . ?
S1 O4 1.444(4) . ?
S1 C6 1.760(6) . ?
S1 C7 1.775(5) . ?
O1 U1 2.320(3) 3_765 ?
O2 U1 2.356(3) 4_565 ?
C1 C6 1.371(9) . ?
C1 C2 1.373(9) . ?
C2 C3 1.382(11) . ?
C3 C4 1.356(11) . ?
C4 C5 1.384(10) . ?
C5 C6 1.388(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 U1 O6 178.79(16) . . ?
O7 U1 O1 91.13(15) . 3_765 ?
O6 U1 O1 88.74(16) . 3_765 ?
O7 U1 O3 87.93(15) . . ?
O6 U1 O3 90.86(15) . . ?
O1 U1 O3 79.80(12) 3_765 . ?
O7 U1 O2 90.93(15) . 4_566 ?
O6 U1 O2 89.88(15) . 4_566 ?
O1 U1 O2 143.66(12) 3_765 4_566 ?
O3 U1 O2 136.54(12) . 4_566 ?
O7 U1 O1W 88.07(15) . . ?
O6 U1 O1W 93.04(16) . . ?
O1 U1 O1W 72.24(12) 3_765 . ?
O3 U1 O1W 151.65(13) . . ?
O2 U1 O1W 71.58(12) 4_566 . ?
O7 U1 O2W 89.95(16) . . ?
O6 U1 O2W 89.56(16) . . ?
O1 U1 O2W 150.33(12) 3_765 . ?
O3 U1 O2W 70.61(12) . . ?
O2 U1 O2W 65.94(12) 4_566 . ?
O1W U1 O2W 137.43(12) . . ?
O1 P1 O3 114.1(2) . . ?
O1 P1 O2 112.5(2) . . ?
O3 P1 O2 110.3(2) . . ?
O1 P1 C7 103.0(2) . . ?
O3 P1 C7 108.6(2) . . ?
O2 P1 C7 107.9(2) . . ?
O5 S1 O4 119.1(3) . . ?
O5 S1 C6 108.3(3) . . ?
O4 S1 C6 107.2(3) . . ?
O5 S1 C7 108.4(3) . . ?
O4 S1 C7 108.2(3) . . ?
C6 S1 C7 104.9(3) . . ?
P1 O1 U1 137.1(2) . 3_765 ?
P1 O2 U1 149.2(2) . 4_565 ?
P1 O3 U1 137.0(2) . . ?
C6 C1 C2 120.3(7) . . ?
C1 C2 C3 119.2(7) . . ?
C4 C3 C2 120.8(6) . . ?
C3 C4 C5 120.5(7) . . ?
C4 C5 C6 118.7(7) . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 S1 120.3(5) . . ?
C5 C6 S1 119.3(5) . . ?
S1 C7 P1 114.8(3) . . ?

_refine_diff_density_max         1.047
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.140

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2092520'
loop_
_audit_author_name
_audit_author_address
'Si-Fu Tang'
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H31 O23 P3 S3 Tb U1.50'
_chemical_formula_weight         1356.51

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.8134(5)
_cell_length_b                   24.1740(7)
_cell_length_c                   10.0586(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.3030(10)
_cell_angle_gamma                90
_cell_volume                     3742.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    40623
_cell_measurement_theta_min      3.085
_cell_measurement_theta_max      24.999

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_F_000             2548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    8.732
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50215
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.085
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             6569
_reflns_number_gt                5241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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. 
;
_vrf_PLAT331_5                   
;
PROBLEM: Small Aver Phenyl C-C Dist      
RESPONSE: This problem is due to the moderate data quality.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0087P)²+36.5355P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000145(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6569
_refine_ls_number_parameters     476
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.144
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.5000 0.5000 1.5000 0.01400(11) Uani 1 2 d S . P . .
U2 U 0.84828(2) 0.50354(2) 0.54111(3) 0.01572(10) Uani 1 1 d . . . . .
Tb1 Tb 1.24160(3) 0.52200(2) 0.98331(4) 0.01595(11) Uani 1 1 d . . . . .
P1 P 1.05082(14) 0.56015(9) 0.7016(2) 0.0170(5) Uani 1 1 d . . . . .
P2 P 1.30944(14) 0.43161(9) 1.2868(2) 0.0151(5) Uani 1 1 d . . . . .
P3 P 0.64563(14) 0.47069(10) 0.2837(2) 0.0185(5) Uani 1 1 d . . . . .
S1 S 0.99844(16) 0.66222(10) 0.8453(3) 0.0295(6) Uani 1 1 d . . . . .
S2 S 1.34436(17) 0.32966(9) 1.1293(3) 0.0307(6) Uani 1 1 d . . . . .
S3 S 0.70811(15) 0.35812(10) 0.2284(3) 0.0288(6) Uani 1 1 d . . . . .
O1W O 1.3757(4) 0.5618(3) 1.1177(6) 0.0378(18) Uani 1 1 d . . . . .
H1W H 1.4170 0.5729 1.0833 0.057 Uiso 1 1 d R U . . .
H2W H 1.3956 0.5618 1.2034 0.057 Uiso 1 1 d R U . . .
O1 O 1.0632(5) 0.6516(3) 0.9667(7) 0.053(2) Uani 1 1 d . . . . .
O2W O 1.1941(4) 0.5912(3) 1.1157(6) 0.0346(17) Uani 1 1 d . . . . .
H3W H 1.1737 0.6183 1.0650 0.052 Uiso 1 1 d R U . . .
H4W H 1.2042 0.5904 1.2022 0.052 Uiso 1 1 d R U . . .
O2 O 0.9119(5) 0.6446(3) 0.8416(9) 0.055(2) Uani 1 1 d . . . . .
O3W O 1.2004(4) 0.4335(3) 0.8720(6) 0.0355(17) Uani 1 1 d . . . . .
H5W H 1.2483 0.4218 0.8581 0.053 Uiso 1 1 d R U . . .
H6W H 1.1614 0.4392 0.8000 0.053 Uiso 1 1 d R U . . .
O3 O 1.0715(4) 0.5515(2) 0.5627(6) 0.0223(14) Uani 1 1 d . . . . .
O4 O 0.9651(4) 0.5322(2) 0.7075(5) 0.0238(14) Uani 1 1 d . . . . .
O4W O 1.1085(4) 0.4834(3) 1.0552(7) 0.0416(18) Uani 1 1 d . . . . .
H7W H 1.0720 0.4992 0.9915 0.062 Uiso 1 1 d R U . . .
H8W H 1.1031 0.4485 1.0597 0.062 Uiso 1 1 d R U . . .
O5 O 1.1235(4) 0.5451(2) 0.8189(6) 0.0249(14) Uani 1 1 d . . . . .
O6 O 1.4336(5) 0.3437(3) 1.1555(10) 0.067(3) Uani 1 1 d . . . . .
O7 O 1.2898(6) 0.3451(3) 0.9996(7) 0.060(2) Uani 1 1 d . . . . .
O8 O 1.2388(4) 0.4433(2) 1.3631(6) 0.0291(15) Uani 1 1 d . . . . .
O9 O 1.3992(4) 0.4410(2) 1.3781(6) 0.0225(14) Uani 1 1 d . . . . .
O10 O 1.2944(4) 0.4596(2) 1.1501(6) 0.0295(15) Uani 1 1 d . . . . .
O11 O 0.7753(4) 0.3517(3) 0.3499(8) 0.050(2) Uani 1 1 d . . . . .
O12 O 0.7304(4) 0.3835(2) 0.1104(7) 0.0326(16) Uani 1 1 d . . . . .
O13 O 0.6584(4) 0.4909(2) 0.1482(6) 0.0270(15) Uani 1 1 d . . . . .
O14 O 0.5667(4) 0.4965(2) 0.3220(6) 0.0260(14) Uani 1 1 d . . . . .
O15 O 0.7266(4) 0.4764(3) 0.3961(6) 0.0373(17) Uani 1 1 d . . . . .
O16 O 1.4371(4) 0.5573(2) 1.4202(6) 0.0238(14) Uani 1 1 d . . . . .
O17 O 0.8603(4) 0.5594(2) 0.4306(6) 0.0259(14) Uani 1 1 d . . . . .
O18 O 0.8375(4) 0.4471(2) 0.6510(6) 0.0283(15) Uani 1 1 d . . . . .
C1 C 1.0322(6) 0.6343(3) 0.7032(9) 0.020(2) Uani 1 1 d . . . . .
H1A H 1.0856 0.6527 0.6968 0.024 Uiso 1 1 calc R U . . .
H1B H 0.9887 0.6436 0.6215 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9979(6) 0.7338(4) 0.8173(10) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.9304(8) 0.7578(5) 0.7273(12) 0.052(3) Uani 1 1 d . . . . .
H3A H 0.8840 0.7362 0.6819 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9305(9) 0.8143(5) 0.7027(15) 0.071(4) Uani 1 1 d . . . . .
H4A H 0.8852 0.8304 0.6388 0.085 Uiso 1 1 calc R U . . .
C5 C 0.9969(11) 0.8459(5) 0.7725(15) 0.067(4) Uani 1 1 d . . . . .
H5A H 0.9956 0.8839 0.7588 0.080 Uiso 1 1 calc R U . . .
C6 C 1.0661(10) 0.8224(5) 0.8630(14) 0.067(4) Uani 1 1 d . . . . .
H6A H 1.1121 0.8441 0.9094 0.081 Uiso 1 1 calc R U . . .
C7 C 1.0655(8) 0.7663(5) 0.8832(12) 0.054(3) Uani 1 1 d . . . . .
H7A H 1.1123 0.7499 0.9432 0.065 Uiso 1 1 calc R U . . .
C8 C 1.3000(6) 0.3569(3) 1.2604(9) 0.020(2) Uani 1 1 d . . . . .
H8A H 1.3279 0.3388 1.3453 0.024 Uiso 1 1 calc R U . . .
H8B H 1.2388 0.3472 1.2412 0.024 Uiso 1 1 calc R U . . .
C9 C 1.3349(6) 0.2571(4) 1.1437(9) 0.026(2) Uani 1 1 d . . . . .
C10 C 1.4071(9) 0.2257(5) 1.1836(16) 0.080(5) Uani 1 1 d . . . . .
H10A H 1.4618 0.2420 1.2084 0.096 Uiso 1 1 calc R U . . .
C11 C 1.3980(11) 0.1684(6) 1.1867(19) 0.098(6) Uani 1 1 d . . . . .
H11A H 1.4471 0.1464 1.2149 0.117 Uiso 1 1 calc R U . . .
C12 C 1.3201(10) 0.1448(5) 1.1499(14) 0.063(4) Uani 1 1 d . . . . .
H12A H 1.3149 0.1065 1.1525 0.075 Uiso 1 1 calc R U . . .
C13 C 1.2498(10) 0.1759(5) 1.1097(14) 0.070(4) Uani 1 1 d . . . . .
H13A H 1.1957 0.1590 1.0839 0.084 Uiso 1 1 calc R U . . .
C14 C 1.2552(8) 0.2327(5) 1.1053(12) 0.054(3) Uani 1 1 d . . . . .
H14A H 1.2054 0.2540 1.0766 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6228(5) 0.3974(3) 0.2679(9) 0.022(2) Uani 1 1 d . . . . .
H15A H 0.6115 0.3839 0.3530 0.027 Uiso 1 1 calc R U . . .
H15B H 0.5705 0.3916 0.1968 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6655(7) 0.2924(4) 0.1756(12) 0.041(3) Uani 1 1 d . . . . .
C17 C 0.6089(10) 0.2860(6) 0.0548(15) 0.078(4) Uani 1 1 d . U . . .
H17A H 0.5914 0.3163 -0.0018 0.094 Uiso 1 1 calc R U . . .
C18 C 0.5765(13) 0.2328(8) 0.0146(19) 0.117(6) Uani 1 1 d . U . . .
H18A H 0.5351 0.2273 -0.0665 0.141 Uiso 1 1 calc R U . . .
C19 C 0.6080(12) 0.1893(6) 0.0993(18) 0.086(5) Uani 1 1 d . U . . .
H19A H 0.5887 0.1538 0.0717 0.103 Uiso 1 1 calc R U . . .
C20 C 0.6625(11) 0.1949(6) 0.2140(19) 0.088(5) Uani 1 1 d . U . . .
H20A H 0.6823 0.1641 0.2678 0.106 Uiso 1 1 calc R U . . .
C21 C 0.6917(8) 0.2478(5) 0.2571(18) 0.079(5) Uani 1 1 d . . . . .
H21A H 0.7294 0.2526 0.3421 0.095 Uiso 1 1 calc R U . . .
O5W O 1.5257(5) 0.5700(4) 1.0336(8) 0.066(2) Uani 1 1 d . U . . .
H9W H 1.5627 0.5451 1.0282 0.100 Uiso 1 1 d R U . . .
H10W H 1.5371 0.6040 1.0265 0.100 Uiso 1 1 d R U . . .


_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 O16 1.785(6) 3_868 ?
U1 O16 1.785(6) . ?
U1 O9 2.276(5) 3_868 ?
U1 O9 2.276(5) . ?
U1 O14 2.279(5) 1_656 ?
U1 O14 2.279(5) 3_767 ?
U2 O17 1.787(6) . ?
U2 O18 1.788(6) . ?
U2 O15 2.228(6) . ?
U2 O3 2.254(5) 3_766 ?
U2 O8 2.256(6) 3_767 ?
U2 O4 2.295(5) . ?
Tb1 O5 2.261(6) . ?
Tb1 O10 2.267(6) . ?
Tb1 O13 2.304(5) 3_766 ?
Tb1 O2W 2.366(6) . ?
Tb1 O3W 2.433(6) . ?
Tb1 O1W 2.435(6) . ?
Tb1 O12 2.548(6) 3_766 ?
Tb1 O4W 2.555(6) . ?
P1 O5 1.491(6) . ?
P1 O3 1.520(6) . ?
P1 O4 1.529(6) . ?
P1 C1 1.816(8) . ?
P2 O10 1.502(6) . ?
P2 O9 1.519(6) . ?
P2 O8 1.519(6) . ?
P2 C8 1.827(8) . ?
P3 O13 1.505(6) . ?
P3 O15 1.507(6) . ?
P3 O14 1.523(6) . ?
P3 C15 1.809(9) . ?
S1 O1 1.424(7) . ?
S1 O2 1.426(7) . ?
S1 C2 1.753(10) . ?
S1 C1 1.771(8) . ?
S2 O6 1.417(7) . ?
S2 O7 1.437(8) . ?
S2 C8 1.759(8) . ?
S2 C9 1.768(9) . ?
S3 O11 1.431(7) . ?
S3 O12 1.450(6) . ?
S3 C16 1.759(11) . ?
S3 C15 1.768(9) . ?
O3 U2 2.254(5) 3_766 ?
O8 U2 2.256(6) 3_767 ?
O12 Tb1 2.549(6) 3_766 ?
O13 Tb1 2.304(5) 3_766 ?
O14 U1 2.279(5) 1_454 ?
C2 C3 1.360(14) . ?
C2 C7 1.368(14) . ?
C3 C4 1.387(16) . ?
C4 C5 1.356(18) . ?
C5 C6 1.374(18) . ?
C6 C7 1.373(16) . ?
C9 C10 1.354(15) . ?
C9 C14 1.366(14) . ?
C10 C11 1.393(17) . ?
C11 C12 1.332(19) . ?
C12 C13 1.326(18) . ?
C13 C14 1.376(16) . ?
C16 C17 1.342(17) . ?
C16 C21 1.361(15) . ?
C17 C18 1.41(2) . ?
C18 C19 1.37(2) . ?
C19 C20 1.28(2) . ?
C20 C21 1.396(19) . ?

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
O16 U1 O16 180.0 3_868 . ?
O16 U1 O9 89.7(2) 3_868 3_868 ?
O16 U1 O9 90.3(2) . 3_868 ?
O16 U1 O9 90.3(2) 3_868 . ?
O16 U1 O9 89.7(2) . . ?
O9 U1 O9 180.0 3_868 . ?
O16 U1 O14 90.8(2) 3_868 1_656 ?
O16 U1 O14 89.2(2) . 1_656 ?
O9 U1 O14 93.0(2) 3_868 1_656 ?
O9 U1 O14 87.0(2) . 1_656 ?
O16 U1 O14 89.2(2) 3_868 3_767 ?
O16 U1 O14 90.8(2) . 3_767 ?
O9 U1 O14 87.0(2) 3_868 3_767 ?
O9 U1 O14 93.0(2) . 3_767 ?
O14 U1 O14 180.0 1_656 3_767 ?
O17 U2 O18 179.2(3) . . ?
O17 U2 O15 90.8(3) . . ?
O18 U2 O15 89.4(3) . . ?
O17 U2 O3 90.4(2) . 3_766 ?
O18 U2 O3 88.8(2) . 3_766 ?
O15 U2 O3 90.9(2) . 3_766 ?
O17 U2 O8 89.9(2) . 3_767 ?
O18 U2 O8 90.9(2) . 3_767 ?
O15 U2 O8 85.8(2) . 3_767 ?
O3 U2 O8 176.7(2) 3_766 3_767 ?
O17 U2 O4 92.5(2) . . ?
O18 U2 O4 87.4(2) . . ?
O15 U2 O4 174.0(2) . . ?
O3 U2 O4 94.1(2) 3_766 . ?
O8 U2 O4 89.1(2) 3_767 . ?
O5 Tb1 O10 143.8(2) . . ?
O5 Tb1 O13 100.0(2) . 3_766 ?
O10 Tb1 O13 98.6(2) . 3_766 ?
O5 Tb1 O2W 85.5(2) . . ?
O10 Tb1 O2W 99.5(2) . . ?
O13 Tb1 O2W 140.1(2) 3_766 . ?
O5 Tb1 O3W 78.0(2) . . ?
O10 Tb1 O3W 76.7(2) . . ?
O13 Tb1 O3W 76.3(2) 3_766 . ?
O2W Tb1 O3W 142.6(2) . . ?
O5 Tb1 O1W 140.8(2) . . ?
O10 Tb1 O1W 74.1(2) . . ?
O13 Tb1 O1W 75.3(2) 3_766 . ?
O2W Tb1 O1W 76.0(2) . . ?
O3W Tb1 O1W 135.2(2) . . ?
O5 Tb1 O12 72.1(2) . 3_766 ?
O10 Tb1 O12 143.5(2) . 3_766 ?
O13 Tb1 O12 73.03(19) 3_766 3_766 ?
O2W Tb1 O12 71.3(2) . 3_766 ?
O3W Tb1 O12 132.0(2) . 3_766 ?
O1W Tb1 O12 69.4(2) . 3_766 ?
O5 Tb1 O4W 72.7(2) . . ?
O10 Tb1 O4W 74.6(2) . . ?
O13 Tb1 O4W 146.3(2) 3_766 . ?
O2W Tb1 O4W 73.1(2) . . ?
O3W Tb1 O4W 70.0(2) . . ?
O1W Tb1 O4W 131.0(2) . . ?
O12 Tb1 O4W 131.1(2) 3_766 . ?
O5 P1 O3 113.8(3) . . ?
O5 P1 O4 113.0(3) . . ?
O3 P1 O4 110.8(3) . . ?
O5 P1 C1 109.3(4) . . ?
O3 P1 C1 102.3(4) . . ?
O4 P1 C1 106.8(4) . . ?
O10 P2 O9 114.5(4) . . ?
O10 P2 O8 113.5(4) . . ?
O9 P2 O8 111.1(3) . . ?
O10 P2 C8 108.8(4) . . ?
O9 P2 C8 105.6(4) . . ?
O8 P2 C8 102.2(4) . . ?
O13 P3 O15 112.4(4) . . ?
O13 P3 O14 112.6(3) . . ?
O15 P3 O14 112.2(3) . . ?
O13 P3 C15 107.7(4) . . ?
O15 P3 C15 105.9(4) . . ?
O14 P3 C15 105.4(4) . . ?
O1 S1 O2 117.7(5) . . ?
O1 S1 C2 106.9(5) . . ?
O2 S1 C2 108.7(5) . . ?
O1 S1 C1 109.4(4) . . ?
O2 S1 C1 109.3(4) . . ?
C2 S1 C1 103.8(4) . . ?
O6 S2 O7 118.1(6) . . ?
O6 S2 C8 108.9(5) . . ?
O7 S2 C8 108.9(4) . . ?
O6 S2 C9 108.8(5) . . ?
O7 S2 C9 106.7(5) . . ?
C8 S2 C9 104.7(4) . . ?
O11 S3 O12 118.2(4) . . ?
O11 S3 C16 108.5(5) . . ?
O12 S3 C16 106.5(5) . . ?
O11 S3 C15 108.8(4) . . ?
O12 S3 C15 107.4(4) . . ?
C16 S3 C15 107.0(4) . . ?
P1 O3 U2 140.3(3) . 3_766 ?
P1 O4 U2 132.6(3) . . ?
P1 O5 Tb1 174.8(4) . . ?
P2 O8 U2 156.0(4) . 3_767 ?
P2 O9 U1 149.3(4) . . ?
P2 O10 Tb1 158.6(4) . . ?
S3 O12 Tb1 141.1(4) . 3_766 ?
P3 O13 Tb1 136.8(3) . 3_766 ?
P3 O14 U1 140.2(4) . 1_454 ?
P3 O15 U2 167.1(5) . . ?
S1 C1 P1 117.6(5) . . ?
C3 C2 C7 118.9(10) . . ?
C3 C2 S1 120.1(8) . . ?
C7 C2 S1 120.9(8) . . ?
C2 C3 C4 120.4(12) . . ?
C5 C4 C3 119.6(12) . . ?
C4 C5 C6 121.0(12) . . ?
C7 C6 C5 118.3(12) . . ?
C2 C7 C6 121.8(12) . . ?
S2 C8 P2 116.5(5) . . ?
C10 C9 C14 120.1(10) . . ?
C10 C9 S2 120.0(8) . . ?
C14 C9 S2 119.7(8) . . ?
C9 C10 C11 118.7(12) . . ?
C12 C11 C10 120.9(13) . . ?
C13 C12 C11 119.9(12) . . ?
C12 C13 C14 121.5(13) . . ?
C9 C14 C13 118.9(12) . . ?
S3 C15 P3 113.5(4) . . ?
C17 C16 C21 120.1(12) . . ?
C17 C16 S3 120.5(9) . . ?
C21 C16 S3 119.4(11) . . ?
C16 C17 C18 119.2(15) . . ?
C19 C18 C17 117.7(17) . . ?
C20 C19 C18 123.5(17) . . ?
C19 C20 C21 119.0(15) . . ?
C16 C21 C20 120.4(15) . . ?

_refine_diff_density_max         1.496
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.183

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2092519'
loop_
_audit_author_name
_audit_author_address
'Si-Fu Tang'
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H31 Eu O23 P3 S3 U1.50'
_chemical_formula_weight         1349.55

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.8248(5)
_cell_length_b                   24.1841(7)
_cell_length_c                   10.0821(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1540(10)
_cell_angle_gamma                90
_cell_volume                     3757.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    45794
_cell_measurement_theta_min      3.084
_cell_measurement_theta_max      25.000

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_F_000             2540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.493
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    8.483
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  0.654
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50305
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             6567
_reflns_number_gt                5618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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. 
;
_vrf_PLAT331_4                   
;
PROBLEM: Small Aver Phenyl C-C Dist      
RESPONSE: This problem is due to the moderate data quality.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+29.5322P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000234(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6567
_refine_ls_number_parameters     476
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0642
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.201
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.5000 0.5000 1.5000 0.01479(9) Uani 1 2 d S . P . .
U2 U 0.84757(2) 0.50377(2) 0.53898(3) 0.01658(8) Uani 1 1 d . . . . .
Eu1 Eu 1.24087(2) 0.52226(2) 0.98510(3) 0.01669(10) Uani 1 1 d . . . . .
P1 P 1.04967(12) 0.56046(8) 0.70110(19) 0.0185(4) Uani 1 1 d . . . . .
P2 P 1.31003(11) 0.43112(7) 1.28939(18) 0.0163(4) Uani 1 1 d . . . . .
P3 P 0.64535(12) 0.47076(8) 0.28263(18) 0.0195(4) Uani 1 1 d . . . . .
S1 S 0.99786(13) 0.66272(8) 0.8438(2) 0.0293(5) Uani 1 1 d . . . . .
S2 S 1.34434(14) 0.32949(8) 1.1306(2) 0.0310(5) Uani 1 1 d . . . . .
S3 S 0.70801(13) 0.35804(8) 0.2283(2) 0.0299(5) Uani 1 1 d . . . . .
O1W O 1.3763(3) 0.5629(2) 1.1194(5) 0.0378(14) Uani 1 1 d . . . . .
H1W H 1.4176 0.5741 1.0850 0.057 Uiso 1 1 d R U . . .
H2W H 1.3962 0.5630 1.2051 0.057 Uiso 1 1 d R U . . .
O1 O 1.0624(5) 0.6517(3) 0.9647(6) 0.0543(19) Uani 1 1 d . . . . .
O2W O 1.1931(4) 0.5929(2) 1.1174(5) 0.0367(14) Uani 1 1 d . . . . .
H3W H 1.1727 0.6201 1.0666 0.055 Uiso 1 1 d R U . . .
H4W H 1.2032 0.5922 1.2038 0.055 Uiso 1 1 d R U . . .
O2 O 0.9111(4) 0.6454(3) 0.8398(8) 0.059(2) Uani 1 1 d . . . . .
O3W O 1.1994(4) 0.4330(2) 0.8715(6) 0.0385(14) Uani 1 1 d . . . . .
H5W H 1.2473 0.4214 0.8576 0.058 Uiso 1 1 d R U . . .
H6W H 1.1604 0.4387 0.7995 0.058 Uiso 1 1 d R U . . .
O3 O 1.0713(3) 0.5517(2) 0.5630(5) 0.0247(12) Uani 1 1 d . . . . .
O4 O 0.9635(3) 0.5329(2) 0.7055(5) 0.0250(12) Uani 1 1 d . . . . .
O4W O 1.1073(3) 0.4828(2) 1.0565(5) 0.0355(14) Uani 1 1 d . . . . .
H7W H 1.0708 0.4985 0.9928 0.053 Uiso 1 1 d R U . . .
H8W H 1.1019 0.4479 1.0610 0.053 Uiso 1 1 d R U . . .
O5 O 1.1215(3) 0.5451(2) 0.8188(5) 0.0264(12) Uani 1 1 d . . . . .
O6 O 1.4336(4) 0.3438(3) 1.1554(9) 0.067(2) Uani 1 1 d . . . . .
O7 O 1.2896(5) 0.3451(2) 1.0023(6) 0.062(2) Uani 1 1 d . . . . .
O8 O 1.2400(3) 0.4428(2) 1.3670(5) 0.0297(13) Uani 1 1 d . . . . .
O9 O 1.3999(3) 0.4409(2) 1.3793(5) 0.0244(12) Uani 1 1 d . . . . .
O10 O 1.2949(4) 0.4592(2) 1.1535(5) 0.0307(13) Uani 1 1 d . . . . .
O11 O 0.7749(4) 0.3510(3) 0.3495(7) 0.0505(17) Uani 1 1 d . . . . .
O12 O 0.7309(4) 0.3833(2) 0.1107(6) 0.0338(14) Uani 1 1 d . . . . .
O13 O 0.6577(3) 0.4911(2) 0.1478(5) 0.0287(12) Uani 1 1 d . . . . .
O14 O 0.5674(3) 0.4968(2) 0.3222(5) 0.0269(12) Uani 1 1 d . . . . .
O15 O 0.7265(3) 0.4764(2) 0.3939(6) 0.0392(14) Uani 1 1 d . . . . .
O16 O 1.4371(3) 0.5568(2) 1.4206(5) 0.0263(12) Uani 1 1 d . . . . .
O17 O 0.8604(3) 0.5593(2) 0.4283(5) 0.0268(12) Uani 1 1 d . . . . .
O18 O 0.8362(3) 0.4479(2) 0.6487(5) 0.0310(13) Uani 1 1 d . . . . .
C1 C 1.0316(5) 0.6346(3) 0.7022(7) 0.0256(18) Uani 1 1 d . . . . .
H1A H 1.0851 0.6528 0.6957 0.031 Uiso 1 1 calc R U . . .
H1B H 0.9883 0.6440 0.6207 0.031 Uiso 1 1 calc R U . . .
C2 C 0.9985(5) 0.7347(3) 0.8159(8) 0.0283(18) Uani 1 1 d . . . . .
C3 C 0.9311(6) 0.7585(4) 0.7247(10) 0.050(3) Uani 1 1 d . . . . .
H3A H 0.8849 0.7370 0.6787 0.061 Uiso 1 1 calc R U . . .
C4 C 0.9320(8) 0.8145(5) 0.7015(13) 0.073(4) Uani 1 1 d . . . . .
H4A H 0.8872 0.8307 0.6374 0.087 Uiso 1 1 calc R U . . .
C5 C 0.9967(9) 0.8457(4) 0.7704(12) 0.067(3) Uani 1 1 d . . . . .
H5A H 0.9959 0.8836 0.7548 0.081 Uiso 1 1 calc R U . . .
C6 C 1.0638(8) 0.8231(4) 0.8628(11) 0.066(3) Uani 1 1 d . . . . .
H6A H 1.1081 0.8455 0.9110 0.080 Uiso 1 1 calc R U . . .
C7 C 1.0655(7) 0.7663(4) 0.8847(10) 0.057(3) Uani 1 1 d . . . . .
H7A H 1.1119 0.7501 0.9457 0.068 Uiso 1 1 calc R U . . .
C8 C 1.2997(5) 0.3568(3) 1.2618(7) 0.0209(16) Uani 1 1 d . . . . .
H8A H 1.3271 0.3384 1.3462 0.025 Uiso 1 1 calc R U . . .
H8B H 1.2385 0.3474 1.2423 0.025 Uiso 1 1 calc R U . . .
C9 C 1.3350(5) 0.2571(3) 1.1447(8) 0.0284(18) Uani 1 1 d . . . . .
C10 C 1.4072(7) 0.2255(4) 1.1850(14) 0.078(4) Uani 1 1 d . . . . .
H10A H 1.4617 0.2419 1.2103 0.094 Uiso 1 1 calc R U . . .
C11 C 1.3988(9) 0.1680(5) 1.1878(16) 0.095(5) Uani 1 1 d . . . . .
H11A H 1.4478 0.1459 1.2154 0.115 Uiso 1 1 calc R U . . .
C12 C 1.3204(8) 0.1447(4) 1.1509(11) 0.060(3) Uani 1 1 d . . . . .
H12A H 1.3150 0.1065 1.1523 0.072 Uiso 1 1 calc R U . . .
C13 C 1.2501(8) 0.1760(5) 1.1121(12) 0.069(3) Uani 1 1 d . . . . .
H13A H 1.1959 0.1592 1.0883 0.083 Uiso 1 1 calc R U . . .
C14 C 1.2553(6) 0.2324(4) 1.1064(11) 0.055(3) Uani 1 1 d . . . . .
H14A H 1.2056 0.2536 1.0769 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6224(5) 0.3970(3) 0.2672(8) 0.0251(17) Uani 1 1 d . . . . .
H15A H 0.6111 0.3836 0.3522 0.030 Uiso 1 1 calc R U . . .
H15B H 0.5704 0.3911 0.1964 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6650(6) 0.2924(3) 0.1753(11) 0.045(2) Uani 1 1 d . . . . .
C17 C 0.6072(9) 0.2867(5) 0.0546(13) 0.081(4) Uani 1 1 d . U . . .
H17A H 0.5876 0.3173 0.0005 0.097 Uiso 1 1 calc R U . . .
C18 C 0.5775(12) 0.2330(7) 0.0130(16) 0.116(5) Uani 1 1 d . U . . .
H18A H 0.5382 0.2273 -0.0697 0.139 Uiso 1 1 calc R U . . .
C19 C 0.6079(10) 0.1899(5) 0.0976(16) 0.088(4) Uani 1 1 d . U . . .
H19A H 0.5889 0.1545 0.0696 0.106 Uiso 1 1 calc R U . . .
C20 C 0.6605(9) 0.1954(5) 0.2120(17) 0.091(4) Uani 1 1 d . U . . .
H20A H 0.6787 0.1645 0.2661 0.109 Uiso 1 1 calc R U . . .
C21 C 0.6911(7) 0.2482(4) 0.2566(16) 0.086(4) Uani 1 1 d . . . . .
H21A H 0.7289 0.2527 0.3412 0.103 Uiso 1 1 calc R U . . .
O5W O 1.5260(4) 0.5702(3) 1.0335(7) 0.065(2) Uani 1 1 d . U . . .
H9W H 1.5629 0.5453 1.0281 0.097 Uiso 1 1 d R U . . .
H10W H 1.5374 0.6043 1.0264 0.097 Uiso 1 1 d R U . . .


_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 O16 1.777(5) . ?
U1 O16 1.777(5) 3_868 ?
U1 O9 2.270(5) . ?
U1 O9 2.270(5) 3_868 ?
U1 O14 2.286(5) 1_656 ?
U1 O14 2.286(5) 3_767 ?
U2 O18 1.781(5) . ?
U2 O17 1.786(5) . ?
U2 O15 2.231(5) . ?
U2 O8 2.255(5) 3_767 ?
U2 O3 2.259(5) 3_766 ?
U2 O4 2.297(5) . ?
Eu1 O5 2.290(5) . ?
Eu1 O10 2.297(5) . ?
Eu1 O13 2.335(5) 3_766 ?
Eu1 O2W 2.394(5) . ?
Eu1 O3W 2.461(5) . ?
Eu1 O1W 2.465(5) . ?
Eu1 O12 2.558(5) 3_766 ?
Eu1 O4W 2.567(5) . ?
Eu1 P3 3.5732(18) 3_766 ?
P1 O5 1.491(5) . ?
P1 O3 1.523(5) . ?
P1 O4 1.528(5) . ?
P1 C1 1.816(7) . ?
P2 O10 1.499(5) . ?
P2 O9 1.521(5) . ?
P2 O8 1.521(5) . ?
P2 C8 1.821(7) . ?
P3 O13 1.500(5) . ?
P3 O15 1.506(5) . ?
P3 O14 1.518(5) . ?
P3 C15 1.821(7) . ?
P3 Eu1 3.5732(18) 3_766 ?
S1 O1 1.426(6) . ?
S1 O2 1.426(6) . ?
S1 C2 1.763(8) . ?
S1 C1 1.769(7) . ?
S2 O6 1.419(6) . ?
S2 O7 1.434(7) . ?
S2 C8 1.763(7) . ?
S2 C9 1.765(8) . ?
S3 O11 1.433(6) . ?
S3 O12 1.451(5) . ?
S3 C16 1.761(9) . ?
S3 C15 1.765(7) . ?
O3 U2 2.259(5) 3_766 ?
O8 U2 2.255(5) 3_767 ?
O12 Eu1 2.558(5) 3_766 ?
O13 Eu1 2.335(5) 3_766 ?
O14 U1 2.286(4) 1_454 ?
C2 C7 1.364(12) . ?
C2 C3 1.367(12) . ?
C3 C4 1.375(14) . ?
C4 C5 1.332(16) . ?
C5 C6 1.357(16) . ?
C6 C7 1.391(14) . ?
C9 C10 1.358(12) . ?
C9 C14 1.369(11) . ?
C10 C11 1.398(15) . ?
C11 C12 1.336(16) . ?
C12 C13 1.329(15) . ?
C13 C14 1.368(14) . ?
C16 C17 1.353(15) . ?
C16 C21 1.354(14) . ?
C17 C18 1.412(17) . ?
C18 C19 1.363(19) . ?
C19 C20 1.267(18) . ?
C20 C21 1.403(17) . ?

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
O16 U1 O16 180.0(2) . 3_868 ?
O16 U1 O9 89.7(2) . . ?
O16 U1 O9 90.3(2) 3_868 . ?
O16 U1 O9 90.3(2) . 3_868 ?
O16 U1 O9 89.7(2) 3_868 3_868 ?
O9 U1 O9 180.0 . 3_868 ?
O16 U1 O14 89.2(2) . 1_656 ?
O16 U1 O14 90.8(2) 3_868 1_656 ?
O9 U1 O14 87.23(18) . 1_656 ?
O9 U1 O14 92.77(18) 3_868 1_656 ?
O16 U1 O14 90.8(2) . 3_767 ?
O16 U1 O14 89.2(2) 3_868 3_767 ?
O9 U1 O14 92.77(18) . 3_767 ?
O9 U1 O14 87.23(18) 3_868 3_767 ?
O14 U1 O14 180.0 1_656 3_767 ?
O18 U2 O17 179.1(2) . . ?
O18 U2 O15 89.4(2) . . ?
O17 U2 O15 90.9(2) . . ?
O18 U2 O8 90.9(2) . 3_767 ?
O17 U2 O8 90.0(2) . 3_767 ?
O15 U2 O8 85.85(19) . 3_767 ?
O18 U2 O3 88.9(2) . 3_766 ?
O17 U2 O3 90.3(2) . 3_766 ?
O15 U2 O3 91.00(18) . 3_766 ?
O8 U2 O3 176.85(18) 3_767 3_766 ?
O18 U2 O4 87.4(2) . . ?
O17 U2 O4 92.3(2) . . ?
O15 U2 O4 173.88(18) . . ?
O8 U2 O4 88.96(18) 3_767 . ?
O3 U2 O4 94.17(17) 3_766 . ?
O5 Eu1 O10 143.87(19) . . ?
O5 Eu1 O13 100.00(18) . 3_766 ?
O10 Eu1 O13 98.26(18) . 3_766 ?
O5 Eu1 O2W 85.57(19) . . ?
O10 Eu1 O2W 99.99(18) . . ?
O13 Eu1 O2W 139.81(18) 3_766 . ?
O5 Eu1 O3W 77.45(18) . . ?
O10 Eu1 O3W 77.15(18) . . ?
O13 Eu1 O3W 75.92(18) 3_766 . ?
O2W Eu1 O3W 143.2(2) . . ?
O5 Eu1 O1W 140.83(18) . . ?
O10 Eu1 O1W 74.20(19) . . ?
O13 Eu1 O1W 75.24(19) 3_766 . ?
O2W Eu1 O1W 75.79(19) . . ?
O3W Eu1 O1W 135.41(19) . . ?
O5 Eu1 O12 72.17(18) . 3_766 ?
O10 Eu1 O12 143.50(19) . 3_766 ?
O13 Eu1 O12 72.86(17) 3_766 3_766 ?
O2W Eu1 O12 71.17(17) . 3_766 ?
O3W Eu1 O12 131.14(18) . 3_766 ?
O1W Eu1 O12 69.29(18) . 3_766 ?
O5 Eu1 O4W 72.55(17) . . ?
O10 Eu1 O4W 74.80(19) . . ?
O13 Eu1 O4W 145.74(18) 3_766 . ?
O2W Eu1 O4W 74.02(18) . . ?
O3W Eu1 O4W 69.82(18) . . ?
O1W Eu1 O4W 131.54(17) . . ?
O12 Eu1 O4W 131.56(18) 3_766 . ?
O5 Eu1 P3 84.79(13) . 3_766 ?
O10 Eu1 P3 115.03(14) . 3_766 ?
O13 Eu1 P3 16.86(13) 3_766 3_766 ?
O2W Eu1 P3 131.64(13) . 3_766 ?
O3W Eu1 P3 79.43(14) . 3_766 ?
O1W Eu1 P3 82.61(13) . 3_766 ?
O12 Eu1 P3 60.75(12) 3_766 3_766 ?
O4W Eu1 P3 144.88(12) . 3_766 ?
O5 P1 O3 113.8(3) . . ?
O5 P1 O4 113.1(3) . . ?
O3 P1 O4 110.7(3) . . ?
O5 P1 C1 109.4(3) . . ?
O3 P1 C1 102.3(3) . . ?
O4 P1 C1 106.7(3) . . ?
O10 P2 O9 114.0(3) . . ?
O10 P2 O8 113.7(3) . . ?
O9 P2 O8 110.9(3) . . ?
O10 P2 C8 108.6(3) . . ?
O9 P2 C8 106.5(3) . . ?
O8 P2 C8 102.2(3) . . ?
O13 P3 O15 112.4(3) . . ?
O13 P3 O14 112.6(3) . . ?
O15 P3 O14 111.9(3) . . ?
O13 P3 C15 108.0(3) . . ?
O15 P3 C15 105.7(4) . . ?
O14 P3 C15 105.8(3) . . ?
O13 P3 Eu1 26.83(19) . 3_766 ?
O15 P3 Eu1 93.9(2) . 3_766 ?
O14 P3 Eu1 139.3(2) . 3_766 ?
C15 P3 Eu1 96.1(2) . 3_766 ?
O1 S1 O2 117.8(5) . . ?
O1 S1 C2 106.9(4) . . ?
O2 S1 C2 109.0(4) . . ?
O1 S1 C1 109.2(4) . . ?
O2 S1 C1 109.2(4) . . ?
C2 S1 C1 103.7(4) . . ?
O6 S2 O7 117.8(5) . . ?
O6 S2 C8 109.2(4) . . ?
O7 S2 C8 108.4(4) . . ?
O6 S2 C9 109.0(4) . . ?
O7 S2 C9 106.9(4) . . ?
C8 S2 C9 104.8(3) . . ?
O11 S3 O12 118.2(4) . . ?
O11 S3 C16 108.1(5) . . ?
O12 S3 C16 106.4(4) . . ?
O11 S3 C15 109.2(4) . . ?
O12 S3 C15 107.7(3) . . ?
C16 S3 C15 106.6(4) . . ?
P1 O3 U2 140.2(3) . 3_766 ?
P1 O4 U2 133.0(3) . . ?
P1 O5 Eu1 174.3(3) . . ?
P2 O8 U2 155.7(3) . 3_767 ?
P2 O9 U1 149.5(3) . . ?
P2 O10 Eu1 158.7(3) . . ?
S3 O12 Eu1 141.4(3) . 3_766 ?
P3 O13 Eu1 136.3(3) . 3_766 ?
P3 O14 U1 140.5(3) . 1_454 ?
P3 O15 U2 167.0(4) . . ?
S1 C1 P1 117.5(4) . . ?
C7 C2 C3 120.2(9) . . ?
C7 C2 S1 120.3(7) . . ?
C3 C2 S1 119.5(7) . . ?
C2 C3 C4 119.6(10) . . ?
C5 C4 C3 120.3(11) . . ?
C4 C5 C6 121.3(10) . . ?
C5 C6 C7 119.3(10) . . ?
C2 C7 C6 119.3(10) . . ?
S2 C8 P2 116.5(4) . . ?
C10 C9 C14 119.8(9) . . ?
C10 C9 S2 120.1(7) . . ?
C14 C9 S2 119.9(7) . . ?
C9 C10 C11 119.2(10) . . ?
C12 C11 C10 120.0(11) . . ?
C13 C12 C11 120.3(10) . . ?
C12 C13 C14 121.7(10) . . ?
C13 C14 C9 119.0(10) . . ?
S3 C15 P3 113.2(4) . . ?
C17 C16 C21 121.0(10) . . ?
C17 C16 S3 120.0(8) . . ?
C21 C16 S3 119.0(10) . . ?
C16 C17 C18 118.2(13) . . ?
C19 C18 C17 118.1(15) . . ?
C20 C19 C18 123.7(14) . . ?
C19 C20 C21 119.6(13) . . ?
C16 C21 C20 119.3(14) . . ?

_refine_diff_density_max         1.599
_refine_diff_density_min         -2.241
_refine_diff_density_rms         0.158

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2092517'
loop_
_audit_author_name
_audit_author_address
'Si-Fu Tang'
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H31 La O23 P3 S3 U1.50'
_chemical_formula_weight         1336.50

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'
S S 0.1246 0.1234 '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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1408(6)
_cell_length_b                   13.1947(8)
_cell_length_c                   15.7775(10)
_cell_angle_alpha                68.711(2)
_cell_angle_beta                 77.761(2)
_cell_angle_gamma                79.422(2)
_cell_volume                     1909.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31579
_cell_measurement_theta_min      3.022
_cell_measurement_theta_max      24.998

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_F_000             1258
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    7.824
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6652
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.022
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             6652
_reflns_number_gt                5771
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on C-C Bonds       
RESPONSE: This problem is due to the moderate data quality.
;
_vrf_PLAT417_2                   
;
PROBLEM: Short Inter D-H..H-D 
RESPONSE: Due to the moderate data quality.
;
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor       
RESPONSE: Due to the moderate data quality.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0374P)²+100.1677P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6652
_refine_ls_number_parameters     435
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.061
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.0000 0.5000 0.01444(19) Uani 1 2 d S . P . .
U2 U -0.02900(5) -0.01304(4) 0.84692(4) 0.01525(16) Uani 1 1 d . . . . .
La1 La 0.48286(8) 0.04420(7) 0.75071(6) 0.0199(2) Uani 1 1 d . . . . .
P1 P -0.1821(4) -0.1405(3) 0.7265(3) 0.0186(8) Uani 1 1 d . . . . .
P2 P -0.1782(4) -0.1211(3) 1.0803(2) 0.0177(8) Uani 1 1 d . . . . .
P3 P 0.2158(4) 0.0511(3) 0.6283(3) 0.0199(8) Uani 1 1 d . . . . .
S1 S -0.3160(5) -0.3420(4) 0.7509(4) 0.0428(12) Uani 1 1 d . . . . .
S2 S -0.2784(5) -0.3294(4) 1.0869(4) 0.0416(12) Uani 1 1 d . . . . .
S3 S 0.2231(4) 0.2778(3) 0.6254(3) 0.0276(9) Uani 1 1 d . . . . .
O1 O -0.293(2) -0.3248(14) 0.6564(12) 0.085(6) Uani 1 1 d . U . . .
O1W O 0.3921(13) -0.1401(10) 0.8411(9) 0.048(3) Uani 1 1 d . . . . .
H1W H 0.4287 -0.2049 0.8655 0.071 Uiso 1 1 d R U . . .
H2W H 0.3080 -0.1354 0.8630 0.071 Uiso 1 1 d R U . . .
O2W O 0.5671(14) -0.0469(13) 0.9158(10) 0.062(4) Uani 1 1 d . . . . .
H3W H 0.5774 0.0069 0.9303 0.092 Uiso 1 1 d R U . . .
H4W H 0.5151 -0.0969 0.9421 0.092 Uiso 1 1 d R U . . .
O2 O -0.4508(16) -0.3034(12) 0.7891(15) 0.081(5) Uani 1 1 d . U . . .
O3 O -0.1037(11) -0.1203(10) 0.6287(8) 0.031(3) Uani 1 1 d . . . . .
O3W O 0.6108(13) 0.1355(11) 0.5887(8) 0.043(3) Uani 1 1 d . . . . .
H5W H 0.5799 0.1521 0.5387 0.065 Uiso 1 1 d R U . . .
H6W H 0.6758 0.1713 0.5828 0.065 Uiso 1 1 d R U . . .
O4 O -0.3194(11) -0.0815(9) 0.7299(9) 0.034(3) Uani 1 1 d . . . . .
O4W O 0.5888(13) 0.1924(12) 0.7677(10) 0.051(4) Uani 1 1 d . . . . .
H7W H 0.6133 0.1603 0.8202 0.076 Uiso 1 1 d R U . . .
H8W H 0.6349 0.2459 0.7516 0.076 Uiso 1 1 d R U . . .
O5 O -0.0989(12) -0.1228(9) 0.7879(7) 0.029(3) Uani 1 1 d . . . . .
O6 O -0.254(2) -0.3152(16) 0.9912(13) 0.090(6) Uani 1 1 d . U . . .
O7 O -0.4078(17) -0.2915(15) 1.1250(16) 0.085(6) Uani 1 1 d . U . . .
O8 O -0.3030(11) -0.0877(9) 1.1392(7) 0.028(3) Uani 1 1 d . . . . .
O9 O -0.1856(11) -0.0720(9) 0.9780(7) 0.028(3) Uani 1 1 d . . . . .
O10 O -0.0462(11) -0.1005(8) 1.0997(8) 0.027(2) Uani 1 1 d . . . . .
O11 O 0.1018(14) 0.2879(12) 0.6891(9) 0.047(3) Uani 1 1 d . . . . .
O12 O 0.3475(13) 0.2341(10) 0.6626(9) 0.039(3) Uani 1 1 d . . . . .
O13 O 0.1171(13) 0.0410(10) 0.7151(8) 0.040(3) Uani 1 1 d . . . . .
O14 O 0.1783(11) -0.0020(9) 0.5674(7) 0.027(2) Uani 1 1 d . . . . .
O15 O 0.3606(10) 0.0149(9) 0.6478(8) 0.029(3) Uani 1 1 d . . . . .
O16 O 0.0967(11) -0.1218(9) 0.8942(8) 0.029(3) Uani 1 1 d . . . . .
O17 O -0.1565(12) 0.0945(9) 0.8009(8) 0.034(3) Uani 1 1 d . . . . .
O18 O 0.0895(11) -0.1105(9) 0.4641(7) 0.026(2) Uani 1 1 d . . . . .
C1 C -0.3571(13) -0.5227(9) 0.9010(9) 0.052(3) Uani 1 1 d G U . . .
H1A H -0.4159 -0.4756 0.9276 0.063 Uiso 1 1 calc R U . . .
C2 C -0.3362(15) -0.6337(10) 0.9511(7) 0.058(3) Uani 1 1 d G U . . .
H2A H -0.3810 -0.6609 1.0112 0.069 Uiso 1 1 calc R U . . .
C3 C -0.2482(15) -0.7041(7) 0.9113(9) 0.053(3) Uani 1 1 d G U . . .
H3A H -0.2342 -0.7784 0.9448 0.063 Uiso 1 1 calc R U . . .
C4 C -0.1812(13) -0.6634(9) 0.8215(9) 0.052(3) Uani 1 1 d G U . . .
H4A H -0.1224 -0.7105 0.7949 0.062 Uiso 1 1 calc R U . . .
C5 C -0.2022(14) -0.5524(9) 0.7714(7) 0.049(3) Uani 1 1 d G U . . .
H5A H -0.1574 -0.5252 0.7113 0.058 Uiso 1 1 calc R U . . .
C6 C -0.2901(14) -0.4820(7) 0.8111(8) 0.042(3) Uani 1 1 d G U . . .
C7 C -0.195(2) -0.2870(14) 0.7785(13) 0.036(3) Uani 1 1 d . U . . .
H7A H -0.1073 -0.3251 0.7631 0.043 Uiso 1 1 calc R U . . .
H7B H -0.2119 -0.3045 0.8449 0.043 Uiso 1 1 calc R U . . .
C8 C -0.2972(18) -0.5113(13) 1.2428(12) 0.078(4) Uani 1 1 d G U . . .
H8A H -0.3481 -0.4653 1.2736 0.094 Uiso 1 1 calc R U . . .
C9 C -0.2699(19) -0.6225(14) 1.2903(9) 0.084(4) Uani 1 1 d G U . . .
H9A H -0.3025 -0.6509 1.3529 0.101 Uiso 1 1 calc R U . . .
C10 C -0.1939(19) -0.6913(10) 1.2441(12) 0.078(4) Uani 1 1 d G U . . .
H10A H -0.1756 -0.7657 1.2759 0.094 Uiso 1 1 calc R U . . .
C11 C -0.1453(18) -0.6488(12) 1.1505(12) 0.078(4) Uani 1 1 d G U . . .
H11A H -0.0944 -0.6948 1.1196 0.094 Uiso 1 1 calc R U . . .
C12 C -0.1726(18) -0.5376(13) 1.1030(9) 0.074(4) Uani 1 1 d G U . . .
H12A H -0.1400 -0.5092 1.0403 0.088 Uiso 1 1 calc R U . . .
C13 C -0.2486(19) -0.4688(9) 1.1491(12) 0.068(4) Uani 1 1 d G U . . .
C14 C -0.153(3) -0.2722(17) 1.1104(18) 0.058(4) Uani 1 1 d . U . . .
H14A H -0.0658 -0.2923 1.0771 0.070 Uiso 1 1 calc R U . . .
H14B H -0.1474 -0.3050 1.1757 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3597(16) 0.4289(12) 0.4814(12) 0.075(4) Uani 1 1 d G U . . .
H15A H 0.4266 0.3719 0.4766 0.090 Uiso 1 1 calc R U . . .
C16 C 0.3759(16) 0.5354(14) 0.4229(11) 0.080(4) Uani 1 1 d G U . . .
H16A H 0.4536 0.5496 0.3789 0.097 Uiso 1 1 calc R U . . .
C17 C 0.2759(19) 0.6207(10) 0.4300(11) 0.079(4) Uani 1 1 d G U . . .
H17A H 0.2866 0.6920 0.3909 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1597(17) 0.5995(11) 0.4957(13) 0.080(4) Uani 1 1 d G U . . .
H18A H 0.0928 0.6566 0.5005 0.096 Uiso 1 1 calc R U . . .
C19 C 0.1436(15) 0.4930(14) 0.5542(11) 0.076(4) Uani 1 1 d G U . . .
H19A H 0.0659 0.4788 0.5982 0.091 Uiso 1 1 calc R U . . .
C20 C 0.2436(18) 0.4077(10) 0.5471(11) 0.065(3) Uani 1 1 d G U . . .
C21 C 0.202(3) 0.1975(17) 0.5619(16) 0.055(4) Uani 1 1 d . U . . .
H21A H 0.2706 0.2104 0.5071 0.066 Uiso 1 1 calc R U . . .
H21B H 0.1137 0.2203 0.5423 0.066 Uiso 1 1 calc R U . . .
O5W O 0.5211(18) 0.1555(14) 0.4305(11) 0.069(5) Uiso 1 1 d . . . . .
H9W H 0.4654 0.1190 0.4240 0.104 Uiso 1 1 d R U . . .
H10W H 0.6013 0.1241 0.4218 0.104 Uiso 1 1 d R U . . .


_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 O18 1.779(10) . ?
U1 O18 1.779(11) 2_556 ?
U1 O3 2.262(12) 2_556 ?
U1 O3 2.262(12) . ?
U1 O14 2.275(10) 2_556 ?
U1 O14 2.275(10) . ?
U2 O17 1.786(11) . ?
U2 O16 1.788(11) . ?
U2 O13 2.243(11) . ?
U2 O5 2.258(10) . ?
U2 O10 2.269(10) 2_557 ?
U2 O9 2.302(10) . ?
La1 O8 2.381(10) 2_557 ?
La1 O4 2.404(11) 1_655 ?
La1 O15 2.410(11) . ?
La1 O4W 2.515(13) . ?
La1 O1W 2.557(12) . ?
La1 O3W 2.570(12) . ?
La1 O12 2.667(12) . ?
La1 O2W 2.693(12) . ?
P1 O4 1.466(11) . ?
P1 O5 1.513(11) . ?
P1 O3 1.531(12) . ?
P1 C7 1.823(17) . ?
P2 O8 1.501(11) . ?
P2 O9 1.518(11) . ?
P2 O10 1.525(11) . ?
P2 C14 1.86(2) . ?
P3 O13 1.493(12) . ?
P3 O14 1.518(11) . ?
P3 O15 1.518(11) . ?
P3 C21 1.83(2) . ?
S1 O1 1.399(18) . ?
S1 O2 1.451(17) . ?
S1 C7 1.731(18) . ?
S1 C6 1.743(9) . ?
S2 O7 1.405(18) . ?
S2 O6 1.424(19) . ?
S2 C13 1.747(12) . ?
S2 C14 1.76(2) . ?
S3 O11 1.434(13) . ?
S3 O12 1.438(12) . ?
S3 C20 1.730(12) . ?
S3 C21 1.76(2) . ?
O4 La1 2.404(11) 1_455 ?
O8 La1 2.381(10) 2_557 ?
O10 U2 2.269(10) 2_557 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?

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
O18 U1 O18 180.0(10) . 2_556 ?
O18 U1 O3 89.9(4) . 2_556 ?
O18 U1 O3 90.1(4) 2_556 2_556 ?
O18 U1 O3 90.1(4) . . ?
O18 U1 O3 89.9(4) 2_556 . ?
O3 U1 O3 180.0(5) 2_556 . ?
O18 U1 O14 90.3(4) . 2_556 ?
O18 U1 O14 89.7(4) 2_556 2_556 ?
O3 U1 O14 93.5(4) 2_556 2_556 ?
O3 U1 O14 86.5(4) . 2_556 ?
O18 U1 O14 89.7(4) . . ?
O18 U1 O14 90.3(4) 2_556 . ?
O3 U1 O14 86.5(4) 2_556 . ?
O3 U1 O14 93.5(4) . . ?
O14 U1 O14 180.0(4) 2_556 . ?
O17 U2 O16 179.1(6) . . ?
O17 U2 O13 91.4(5) . . ?
O16 U2 O13 89.4(5) . . ?
O17 U2 O5 90.5(5) . . ?
O16 U2 O5 89.2(5) . . ?
O13 U2 O5 87.3(4) . . ?
O17 U2 O10 89.1(5) . 2_557 ?
O16 U2 O10 91.2(4) . 2_557 ?
O13 U2 O10 90.3(4) . 2_557 ?
O5 U2 O10 177.6(4) . 2_557 ?
O17 U2 O9 87.7(5) . . ?
O16 U2 O9 91.5(5) . . ?
O13 U2 O9 176.8(4) . . ?
O5 U2 O9 89.7(4) . . ?
O10 U2 O9 92.6(4) 2_557 . ?
O8 La1 O4 144.6(4) 2_557 1_655 ?
O8 La1 O15 102.0(4) 2_557 . ?
O4 La1 O15 96.5(4) 1_655 . ?
O8 La1 O4W 83.6(4) 2_557 . ?
O4 La1 O4W 100.9(4) 1_655 . ?
O15 La1 O4W 140.5(4) . . ?
O8 La1 O1W 77.2(4) 2_557 . ?
O4 La1 O1W 78.7(4) 1_655 . ?
O15 La1 O1W 75.3(4) . . ?
O4W La1 O1W 142.8(5) . . ?
O8 La1 O3W 140.0(4) 2_557 . ?
O4 La1 O3W 73.9(4) 1_655 . ?
O15 La1 O3W 75.2(4) . . ?
O4W La1 O3W 76.0(5) . . ?
O1W La1 O3W 136.7(4) . . ?
O8 La1 O12 72.9(4) 2_557 . ?
O4 La1 O12 142.3(4) 1_655 . ?
O15 La1 O12 71.2(4) . . ?
O4W La1 O12 73.4(4) . . ?
O1W La1 O12 128.5(4) . . ?
O3W La1 O12 68.5(4) . . ?
O8 La1 O2W 73.1(4) 2_557 . ?
O4 La1 O2W 74.1(5) 1_655 . ?
O15 La1 O2W 143.9(4) . . ?
O4W La1 O2W 75.4(5) . . ?
O1W La1 O2W 68.7(5) . . ?
O3W La1 O2W 131.5(4) . . ?
O12 La1 O2W 135.7(5) . . ?
O4 P1 O5 113.3(7) . . ?
O4 P1 O3 113.7(7) . . ?
O5 P1 O3 111.2(6) . . ?
O4 P1 C7 108.5(8) . . ?
O5 P1 C7 101.9(7) . . ?
O3 P1 C7 107.4(8) . . ?
O8 P2 O9 113.2(6) . . ?
O8 P2 O10 113.8(6) . . ?
O9 P2 O10 110.5(6) . . ?
O8 P2 C14 110.1(9) . . ?
O9 P2 C14 107.3(9) . . ?
O10 P2 C14 101.2(8) . . ?
O13 P3 O14 113.8(6) . . ?
O13 P3 O15 111.3(7) . . ?
O14 P3 O15 113.3(7) . . ?
O13 P3 C21 105.1(10) . . ?
O14 P3 C21 104.7(8) . . ?
O15 P3 C21 107.9(9) . . ?
O1 S1 O2 116.4(13) . . ?
O1 S1 C7 110.2(10) . . ?
O2 S1 C7 109.6(10) . . ?
O1 S1 C6 109.1(9) . . ?
O2 S1 C6 106.3(8) . . ?
C7 S1 C6 104.5(8) . . ?
O7 S2 O6 118.0(13) . . ?
O7 S2 C13 106.9(11) . . ?
O6 S2 C13 108.6(10) . . ?
O7 S2 C14 110.0(11) . . ?
O6 S2 C14 108.8(12) . . ?
C13 S2 C14 103.5(10) . . ?
O11 S3 O12 117.2(8) . . ?
O11 S3 C20 106.8(9) . . ?
O12 S3 C20 107.7(8) . . ?
O11 S3 C21 110.2(10) . . ?
O12 S3 C21 107.9(10) . . ?
C20 S3 C21 106.5(9) . . ?
P1 O3 U1 147.0(7) . . ?
P1 O4 La1 164.5(8) . 1_455 ?
P1 O5 U2 151.2(7) . . ?
P2 O8 La1 172.1(7) . 2_557 ?
P2 O9 U2 134.5(7) . . ?
P2 O10 U2 139.5(6) . 2_557 ?
S3 O12 La1 141.0(7) . . ?
P3 O13 U2 167.2(8) . . ?
P3 O14 U1 139.8(7) . . ?
P3 O15 La1 132.6(7) . . ?
C2 C1 C6 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 S1 121.1(7) . . ?
C1 C6 S1 118.9(7) . . ?
S1 C7 P1 119.4(10) . . ?
C9 C8 C13 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 S2 118.4(10) . . ?
C8 C13 S2 121.6(10) . . ?
S2 C14 P2 115.7(13) . . ?
C16 C15 C20 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 S3 118.3(10) . . ?
C15 C20 S3 121.6(10) . . ?
S3 C21 P3 112.5(12) . . ?

_refine_diff_density_max         4.945
_refine_diff_density_min         -2.124
_refine_diff_density_rms         0.307

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2092518'
loop_
_audit_author_name
_audit_author_address
'Si-Fu Tang'
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2021-12-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H31 O23 P3 S3 Sm U1.50'
_chemical_formula_weight         1347.94

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.8278(5)
_cell_length_b                   24.1917(8)
_cell_length_c                   10.0884(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.0430(10)
_cell_angle_gamma                90
_cell_volume                     3763.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    50078
_cell_measurement_theta_min      3.085
_cell_measurement_theta_max      25.00

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.379
_exptl_crystal_F_000             2536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    8.364
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49962
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.085
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             6542
_reflns_number_gt                5846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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. 
;
_vrf_PLAT331_3                   
;
PROBLEM:  Small Aver Phenyl C-C Dist        
RESPONSE: This problem is due to the moderate data quality.
;
_vrf_PLAT342_3                   
;
PROBLEM: Low Bond Precision on C-C Bonds       
RESPONSE: This problem is due to the moderate data quality.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+80.7557P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6542
_refine_ls_number_parameters     475
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.298
_refine_ls_restrained_S_all      1.303
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.5000 0.5000 1.5000 0.01460(13) Uani 1 2 d S . P . .
U2 U 0.84717(2) 0.50393(2) 0.53794(4) 0.01646(11) Uani 1 1 d . . . . .
Sm1 Sm 1.24042(3) 0.52238(2) 0.98583(5) 0.01599(13) Uani 1 1 d . . . . .
P1 P 1.04921(17) 0.56050(11) 0.7005(3) 0.0176(6) Uani 1 1 d . . . . .
P2 P 1.31035(17) 0.43101(11) 1.2906(3) 0.0160(5) Uani 1 1 d . . . . .
P3 P 0.64518(17) 0.47077(12) 0.2822(3) 0.0193(6) Uani 1 1 d . . . . .
S1 S 0.9974(2) 0.66300(12) 0.8425(3) 0.0289(7) Uani 1 1 d . . . . .
S2 S 1.3440(2) 0.32944(12) 1.1310(3) 0.0306(7) Uani 1 1 d . . . . .
S3 S 0.70797(19) 0.35793(12) 0.2287(3) 0.0300(7) Uani 1 1 d . . . . .
O1W O 1.3756(5) 0.5636(4) 1.1204(8) 0.037(2) Uani 1 1 d . . . . .
H1W H 1.4169 0.5747 1.0860 0.056 Uiso 1 1 d R U . . .
H2W H 1.3955 0.5636 1.2061 0.056 Uiso 1 1 d R U . . .
O1 O 1.0612(7) 0.6520(4) 0.9639(9) 0.056(3) Uani 1 1 d . . . . .
O2W O 1.1914(6) 0.5940(3) 1.1183(8) 0.037(2) Uani 1 1 d . . . . .
H3W H 1.1710 0.6211 1.0676 0.056 Uiso 1 1 d R U . . .
H4W H 1.2015 0.5932 1.2048 0.056 Uiso 1 1 d R U . . .
O2 O 0.9105(6) 0.6456(4) 0.8380(12) 0.060(3) Uani 1 1 d . . . . .
O3W O 1.1978(6) 0.4329(3) 0.8703(9) 0.038(2) Uani 1 1 d . . . . .
H5W H 1.2457 0.4212 0.8564 0.058 Uiso 1 1 d R U . . .
H6W H 1.1588 0.4386 0.7983 0.058 Uiso 1 1 d R U . . .
O3 O 1.0712(5) 0.5516(3) 0.5628(7) 0.0233(17) Uani 1 1 d . . . . .
O4 O 0.9625(5) 0.5332(3) 0.7045(7) 0.0260(17) Uani 1 1 d . . . . .
O4W O 1.1068(4) 0.4822(3) 1.0578(7) 0.0269(18) Uani 1 1 d . . . . .
H7W H 1.0703 0.4980 0.9941 0.040 Uiso 1 1 d R U . . .
H8W H 1.1015 0.4473 1.0623 0.040 Uiso 1 1 d R U . . .
O5 O 1.1200(5) 0.5450(3) 0.8183(8) 0.0276(18) Uani 1 1 d . . . . .
O6 O 1.4331(7) 0.3435(4) 1.1554(14) 0.069(4) Uani 1 1 d . . . . .
O7 O 1.2891(8) 0.3446(4) 1.0030(9) 0.063(3) Uani 1 1 d . . . . .
O8 O 1.2396(5) 0.4422(3) 1.3685(8) 0.0283(18) Uani 1 1 d . . . . .
O9 O 1.3999(5) 0.4408(3) 1.3800(7) 0.0257(17) Uani 1 1 d . . . . .
O10 O 1.2947(5) 0.4594(3) 1.1538(7) 0.0292(18) Uani 1 1 d . . . . .
O11 O 0.7745(6) 0.3511(4) 0.3496(10) 0.051(3) Uani 1 1 d . . . . .
O12 O 0.7311(5) 0.3833(3) 0.1113(9) 0.034(2) Uani 1 1 d . . . . .
O13 O 0.6573(5) 0.4909(3) 0.1465(8) 0.0288(18) Uani 1 1 d . . . . .
O14 O 0.5668(5) 0.4968(3) 0.3216(7) 0.0259(17) Uani 1 1 d . . . . .
O15 O 0.7262(5) 0.4764(4) 0.3926(9) 0.039(2) Uani 1 1 d . . . . .
O16 O 1.4359(5) 0.5568(3) 1.4198(8) 0.0256(17) Uani 1 1 d . . . . .
O17 O 0.8600(5) 0.5593(3) 0.4266(8) 0.0261(17) Uani 1 1 d . . . . .
O18 O 0.8359(6) 0.4484(3) 0.6484(8) 0.0320(19) Uani 1 1 d . . . . .
C1 C 1.0320(7) 0.6347(4) 0.7013(11) 0.023(2) Uani 1 1 d . . . . .
H1A H 1.0859 0.6527 0.6957 0.028 Uiso 1 1 calc R U . . .
H1B H 0.9893 0.6443 0.6194 0.028 Uiso 1 1 calc R U . . .
C2 C 0.9991(8) 0.7347(5) 0.8165(12) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.9315(9) 0.7587(6) 0.7236(17) 0.052(4) Uani 1 1 d . . . . .
H3A H 0.8860 0.7369 0.6770 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9312(13) 0.8148(7) 0.700(2) 0.073(5) Uani 1 1 d . . . . .
H4A H 0.8863 0.8309 0.6357 0.087 Uiso 1 1 calc R U . . .
C5 C 0.9969(14) 0.8466(7) 0.7702(19) 0.066(5) Uani 1 1 d . . . . .
H5A H 0.9960 0.8846 0.7561 0.079 Uiso 1 1 calc R U . . .
C6 C 1.0640(14) 0.8231(7) 0.8615(19) 0.073(6) Uani 1 1 d . . . . .
H6A H 1.1094 0.8451 0.9079 0.088 Uiso 1 1 calc R U . . .
C7 C 1.0648(11) 0.7667(7) 0.8854(17) 0.060(4) Uani 1 1 d . . . . .
H7A H 1.1102 0.7508 0.9485 0.072 Uiso 1 1 calc R U . . .
C8 C 1.3003(7) 0.3568(4) 1.2634(10) 0.019(2) Uani 1 1 d . . . . .
H8A H 1.3282 0.3385 1.3475 0.023 Uiso 1 1 calc R U . . .
H8B H 1.2391 0.3474 1.2451 0.023 Uiso 1 1 calc R U . . .
C9 C 1.3366(8) 0.2571(5) 1.1454(12) 0.030(3) Uani 1 1 d . . . . .
C10 C 1.4083(10) 0.2253(7) 1.186(2) 0.074(6) Uani 1 1 d . . . . .
H10A H 1.4628 0.2416 1.2111 0.089 Uiso 1 1 calc R U . . .
C11 C 1.3995(14) 0.1675(7) 1.189(3) 0.098(8) Uani 1 1 d . . . . .
H11A H 1.4482 0.1453 1.2163 0.118 Uiso 1 1 calc R U . . .
C12 C 1.3202(12) 0.1444(6) 1.1509(16) 0.054(4) Uani 1 1 d . . . . .
H12A H 1.3147 0.1062 1.1522 0.064 Uiso 1 1 calc R U . . .
C13 C 1.2498(12) 0.1756(6) 1.1118(18) 0.065(5) Uani 1 1 d . . . . .
H13A H 1.1953 0.1592 1.0874 0.078 Uiso 1 1 calc R U . . .
C14 C 1.2577(10) 0.2324(6) 1.1076(17) 0.058(4) Uani 1 1 d . . . . .
H14A H 1.2084 0.2541 1.0786 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6223(8) 0.3966(4) 0.2665(13) 0.028(3) Uani 1 1 d . . . . .
H15A H 0.6104 0.3833 0.3511 0.034 Uiso 1 1 calc R U . . .
H15B H 0.5706 0.3908 0.1953 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6652(10) 0.2925(5) 0.1765(16) 0.046(4) Uani 1 1 d . . . . .
C17 C 0.6062(15) 0.2864(7) 0.0539(19) 0.082(6) Uani 1 1 d . U . . .
H17A H 0.5863 0.3170 -0.0001 0.099 Uiso 1 1 calc R U . . .
C18 C 0.5775(19) 0.2339(10) 0.013(2) 0.110(8) Uani 1 1 d . U . . .
H18A H 0.5389 0.2287 -0.0704 0.132 Uiso 1 1 calc R U . . .
C19 C 0.6051(18) 0.1903(8) 0.093(3) 0.094(7) Uani 1 1 d . U . . .
H19A H 0.5849 0.1553 0.0634 0.113 Uiso 1 1 calc R U . . .
C20 C 0.6584(16) 0.1949(8) 0.210(3) 0.096(7) Uani 1 1 d . U . . .
H20A H 0.6753 0.1639 0.2636 0.115 Uiso 1 1 calc R U . . .
C21 C 0.6909(12) 0.2479(7) 0.254(2) 0.082(7) Uani 1 1 d . . . . .
H21A H 0.7302 0.2518 0.3374 0.099 Uiso 1 1 calc R U . . .
O5W O 1.5261(6) 0.5703(5) 1.0350(11) 0.063(3) Uani 1 1 d . . . . .
H9W H 1.5631 0.5454 1.0295 0.094 Uiso 1 1 d R U . . .
H10W H 1.5375 0.6044 1.0278 0.094 Uiso 1 1 d R U . . .


_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 O16 1.789(7) 3_868 ?
U1 O16 1.789(7) . ?
U1 O9 2.272(7) 3_868 ?
U1 O9 2.272(7) . ?
U1 O14 2.285(7) 1_656 ?
U1 O14 2.285(7) 3_767 ?
U2 O18 1.780(7) . ?
U2 O17 1.788(7) . ?
U2 O15 2.235(8) . ?
U2 O8 2.250(7) 3_767 ?
U2 O3 2.258(7) 3_766 ?
U2 O4 2.296(7) . ?
Sm1 O10 2.296(7) . ?
Sm1 O5 2.309(7) . ?
Sm1 O13 2.341(7) 3_766 ?
Sm1 O2W 2.420(8) . ?
Sm1 O1W 2.470(8) . ?
Sm1 O3W 2.479(8) . ?
Sm1 O12 2.563(8) 3_766 ?
Sm1 O4W 2.576(7) . ?
P1 O5 1.486(8) . ?
P1 O3 1.522(8) . ?
P1 O4 1.532(8) . ?
P1 C1 1.817(11) . ?
P2 O10 1.511(8) . ?
P2 O9 1.517(7) . ?
P2 O8 1.530(8) . ?
P2 C8 1.818(10) . ?
P3 O15 1.503(8) . ?
P3 O13 1.505(8) . ?
P3 O14 1.522(7) . ?
P3 C15 1.830(11) . ?
S1 O1 1.427(10) . ?
S1 O2 1.429(10) . ?
S1 C2 1.756(12) . ?
S1 C1 1.776(10) . ?
S2 O6 1.417(10) . ?
S2 O7 1.432(11) . ?
S2 C9 1.763(12) . ?
S2 C8 1.766(10) . ?
S3 O11 1.430(10) . ?
S3 O12 1.453(8) . ?
S3 C16 1.756(14) . ?
S3 C15 1.759(11) . ?
O3 U2 2.258(7) 3_766 ?
O8 U2 2.250(7) 3_767 ?
O12 Sm1 2.563(8) 3_766 ?
O13 Sm1 2.341(7) 3_766 ?
O14 U1 2.285(7) 1_454 ?
C2 C7 1.354(18) . ?
C2 C3 1.381(18) . ?
C3 C4 1.38(2) . ?
C4 C5 1.36(3) . ?
C5 C6 1.36(3) . ?
C6 C7 1.39(2) . ?
C9 C10 1.355(19) . ?
C9 C14 1.358(19) . ?
C10 C11 1.41(2) . ?
C11 C12 1.35(2) . ?
C12 C13 1.33(2) . ?
C13 C14 1.38(2) . ?
C16 C21 1.34(2) . ?
C16 C17 1.38(2) . ?
C17 C18 1.38(3) . ?
C18 C19 1.34(3) . ?
C19 C20 1.29(3) . ?
C20 C21 1.42(3) . ?

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
O16 U1 O16 180.0 3_868 . ?
O16 U1 O9 89.3(3) 3_868 3_868 ?
O16 U1 O9 90.7(3) . 3_868 ?
O16 U1 O9 90.7(3) 3_868 . ?
O16 U1 O9 89.3(3) . . ?
O9 U1 O9 180.0 3_868 . ?
O16 U1 O14 90.8(3) 3_868 1_656 ?
O16 U1 O14 89.2(3) . 1_656 ?
O9 U1 O14 92.9(3) 3_868 1_656 ?
O9 U1 O14 87.1(3) . 1_656 ?
O16 U1 O14 89.2(3) 3_868 3_767 ?
O16 U1 O14 90.8(3) . 3_767 ?
O9 U1 O14 87.1(3) 3_868 3_767 ?
O9 U1 O14 92.9(3) . 3_767 ?
O14 U1 O14 180.0 1_656 3_767 ?
O18 U2 O17 179.1(4) . . ?
O18 U2 O15 89.6(4) . . ?
O17 U2 O15 90.8(4) . . ?
O18 U2 O8 91.0(3) . 3_767 ?
O17 U2 O8 89.8(3) . 3_767 ?
O15 U2 O8 86.2(3) . 3_767 ?
O18 U2 O3 88.9(3) . 3_766 ?
O17 U2 O3 90.3(3) . 3_766 ?
O15 U2 O3 91.1(3) . 3_766 ?
O8 U2 O3 177.4(3) 3_767 3_766 ?
O18 U2 O4 87.2(3) . . ?
O17 U2 O4 92.6(3) . . ?
O15 U2 O4 173.8(3) . . ?
O8 U2 O4 88.5(3) 3_767 . ?
O3 U2 O4 94.1(3) 3_766 . ?
O10 Sm1 O5 143.7(3) . . ?
O10 Sm1 O13 97.9(3) . 3_766 ?
O5 Sm1 O13 100.3(3) . 3_766 ?
O10 Sm1 O2W 100.4(3) . . ?
O5 Sm1 O2W 85.4(3) . . ?
O13 Sm1 O2W 139.6(3) 3_766 . ?
O10 Sm1 O1W 74.3(3) . . ?
O5 Sm1 O1W 140.9(3) . . ?
O13 Sm1 O1W 75.1(3) 3_766 . ?
O2W Sm1 O1W 75.7(3) . . ?
O10 Sm1 O3W 77.5(3) . . ?
O5 Sm1 O3W 76.7(3) . . ?
O13 Sm1 O3W 76.3(3) 3_766 . ?
O2W Sm1 O3W 142.9(3) . . ?
O1W Sm1 O3W 136.1(3) . . ?
O10 Sm1 O12 143.5(3) . 3_766 ?
O5 Sm1 O12 72.4(3) . 3_766 ?
O13 Sm1 O12 72.5(3) 3_766 3_766 ?
O2W Sm1 O12 71.3(3) . 3_766 ?
O1W Sm1 O12 69.3(3) . 3_766 ?
O3W Sm1 O12 130.6(3) . 3_766 ?
O10 Sm1 O4W 74.7(3) . . ?
O5 Sm1 O4W 72.6(3) . . ?
O13 Sm1 O4W 145.7(3) 3_766 . ?
O2W Sm1 O4W 74.3(3) . . ?
O1W Sm1 O4W 131.4(2) . . ?
O3W Sm1 O4W 69.5(3) . . ?
O12 Sm1 O4W 132.1(3) 3_766 . ?
O5 P1 O3 114.0(4) . . ?
O5 P1 O4 112.9(4) . . ?
O3 P1 O4 110.7(4) . . ?
O5 P1 C1 109.5(5) . . ?
O3 P1 C1 102.1(5) . . ?
O4 P1 C1 106.9(5) . . ?
O10 P2 O9 114.3(5) . . ?
O10 P2 O8 113.6(5) . . ?
O9 P2 O8 111.2(4) . . ?
O10 P2 C8 108.7(5) . . ?
O9 P2 C8 106.4(5) . . ?
O8 P2 C8 101.7(5) . . ?
O15 P3 O13 112.5(5) . . ?
O15 P3 O14 112.2(5) . . ?
O13 P3 O14 112.5(4) . . ?
O15 P3 C15 105.7(6) . . ?
O13 P3 C15 107.5(5) . . ?
O14 P3 C15 105.7(5) . . ?
O1 S1 O2 117.5(7) . . ?
O1 S1 C2 106.4(6) . . ?
O2 S1 C2 109.5(6) . . ?
O1 S1 C1 109.2(6) . . ?
O2 S1 C1 109.3(6) . . ?
C2 S1 C1 104.0(5) . . ?
O6 S2 O7 118.2(8) . . ?
O6 S2 C9 107.8(6) . . ?
O7 S2 C9 106.9(6) . . ?
O6 S2 C8 108.9(6) . . ?
O7 S2 C8 108.9(6) . . ?
C9 S2 C8 105.4(5) . . ?
O11 S3 O12 118.1(6) . . ?
O11 S3 C16 108.2(7) . . ?
O12 S3 C16 106.7(6) . . ?
O11 S3 C15 109.4(6) . . ?
O12 S3 C15 107.5(5) . . ?
C16 S3 C15 106.3(6) . . ?
P1 O3 U2 140.1(4) . 3_766 ?
P1 O4 U2 133.1(4) . . ?
P1 O5 Sm1 173.7(5) . . ?
P2 O8 U2 154.8(5) . 3_767 ?
P2 O9 U1 149.3(5) . . ?
P2 O10 Sm1 158.8(5) . . ?
S3 O12 Sm1 141.8(5) . 3_766 ?
P3 O13 Sm1 136.1(5) . 3_766 ?
P3 O14 U1 140.3(5) . 1_454 ?
P3 O15 U2 167.0(6) . . ?
S1 C1 P1 117.2(6) . . ?
C7 C2 C3 119.7(13) . . ?
C7 C2 S1 121.6(11) . . ?
C3 C2 S1 118.7(10) . . ?
C4 C3 C2 120.3(15) . . ?
C5 C4 C3 119.5(17) . . ?
C4 C5 C6 120.5(16) . . ?
C5 C6 C7 120.1(16) . . ?
C2 C7 C6 119.9(16) . . ?
S2 C8 P2 116.6(6) . . ?
C10 C9 C14 119.4(13) . . ?
C10 C9 S2 121.4(11) . . ?
C14 C9 S2 119.1(10) . . ?
C9 C10 C11 119.3(16) . . ?
C12 C11 C10 119.9(16) . . ?
C13 C12 C11 120.8(15) . . ?
C12 C13 C14 119.8(16) . . ?
C9 C14 C13 120.8(15) . . ?
S3 C15 P3 113.2(6) . . ?
C21 C16 C17 119.6(16) . . ?
C21 C16 S3 120.3(15) . . ?
C17 C16 S3 120.1(12) . . ?
C16 C17 C18 118(2) . . ?
C19 C18 C17 120(2) . . ?
C20 C19 C18 123(2) . . ?
C19 C20 C21 119(2) . . ?
C16 C21 C20 120(2) . . ?

_refine_diff_density_max         2.650
_refine_diff_density_min         -3.869
_refine_diff_density_rms         0.210

_shelxl_version_number           2013-2

