# 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_mo_new_sq
_database_code_depnum_ccdc_archive 'CCDC 2125584'
loop_
_audit_author_name
_audit_author_address
'Fuwan Zhai'
;Soochow University
China
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C102 H48 O32 S12 U4, 8[C3H7NO], 6[H2O], 4[C2H8N]'
_chemical_formula_sum            'C134 H148 O46 S12 N12 U4'
_chemical_formula_weight         3999.53

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.456(2)
_cell_length_b                   19.8240(9)
_cell_length_c                   30.7340(15)
_cell_angle_alpha                90
_cell_angle_beta                 120.221(2)
_cell_angle_gamma                90
_cell_volume                     18666.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9002
_cell_measurement_theta_min      4.486
_cell_measurement_theta_max      54.849

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             5904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    3.639
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   
'Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            165750
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.193
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             23117
_reflns_number_gt                17818
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX 3 (Bruker, 2020)'
_computing_cell_refinement       'APEX 3 (Bruker, 2020)'
_computing_data_reduction        'SAINT (Bruker, 2020)'
_computing_structure_solution    'Shelxltl 2019/1 (Bruker)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Diamond (Demo) & 3Ds MAX (Education version)'
_computing_publication_material  'Shelxltl 2019/1 (Bruker)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+16.4847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23117
_refine_ls_number_parameters     676
_refine_ls_number_restraints     450
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.008
_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 0.20624(2) 0.48067(2) 0.05995(2) 0.05044(4) Uani 1 1 d . U . . .
U2 U 0.40540(2) -0.02938(2) 0.24043(2) 0.05569(5) Uani 1 1 d . U . . .
S1 S 0.57639(2) 0.60551(4) 0.39843(3) 0.0552(2) Uani 1 1 d . U . . .
S2 S 0.62843(3) 0.48595(4) 0.45124(4) 0.0604(2) Uani 1 1 d . U . . .
S3 S 0.49683(3) 0.51230(4) 0.32211(3) 0.0562(2) Uani 1 1 d . U . . .
S4 S 0.54770(2) 0.38985(4) 0.37081(3) 0.0556(2) Uani 1 1 d . U . . .
S5 S -0.01098(6) 0.07509(6) 0.04480(6) 0.1201(6) Uani 1 1 d . U . . .
S6 S 0.02852(6) 0.08353(6) -0.02017(6) 0.1275(7) Uani 1 1 d . U . . .
O1 O 0.71887(7) 0.90876(11) 0.53255(10) 0.0684(7) Uani 1 1 d . U . . .
O2 O 0.65121(8) 0.94143(12) 0.49833(12) 0.0859(9) Uani 1 1 d . U . . .
O3 O 0.83985(9) 0.59566(14) 0.68230(10) 0.0996(11) Uani 1 1 d . U . . .
O4 O 0.84788(8) 0.49771(13) 0.65550(10) 0.0782(8) Uani 1 1 d . U . . .
O5 O 0.28402(7) 0.51161(12) 0.10436(10) 0.0692(7) Uani 1 1 d . U . . .
O6 O 0.26619(7) 0.41949(13) 0.12920(11) 0.0810(8) Uani 1 1 d . U . . .
O7 O 0.41232(8) 0.08817(11) 0.22026(9) 0.0724(7) Uani 1 1 d . U . . .
O8 O 0.46115(8) 0.05431(11) 0.29589(9) 0.0689(7) Uani 1 1 d . U . . .
O9 O 0.18357(8) 0.37367(13) 0.07820(11) 0.0811(8) Uani 1 1 d . U . . .
O10 O 0.13172(7) 0.42939(11) 0.01604(9) 0.0644(6) Uani 1 1 d . U . . .
O11 O 0.04148(8) 0.42066(11) 0.17676(9) 0.0689(7) Uani 1 1 d . U . . .
O12 O 0.09119(9) 0.35346(12) 0.23235(10) 0.0874(9) Uani 1 1 d . U . . .
O13 O 0.43750(9) -0.05511(14) 0.21420(10) 0.0776(7) Uani 1 1 d . U . . .
O14 O 0.37528(10) -0.00411(15) 0.26606(12) 0.0928(10) Uani 1 1 d . U . . .
O15 O 0.21385(8) 0.43836(12) 0.01493(10) 0.0707(7) Uani 1 1 d . U . . .
O16 O 0.19788(9) 0.52098(14) 0.10501(12) 0.0835(8) Uani 1 1 d . U . . .
C1 C 0.75009(12) 0.6017(2) 0.60202(14) 0.0812(13) Uani 1 1 d . U . . .
H1 H 0.757857 0.630837 0.628941 0.097 Uiso 1 1 calc R U . . .
C2 C 0.70878(12) 0.6049(2) 0.56095(13) 0.0769(12) Uani 1 1 d . U . . .
H2 H 0.688725 0.635372 0.560712 0.092 Uiso 1 1 calc R U . . .
C3 C 0.69666(10) 0.56320(15) 0.51980(12) 0.0523(7) Uani 1 1 d . U . . .
C4 C 0.72715(11) 0.51697(17) 0.52185(13) 0.0633(9) Uani 1 1 d . U . . .
H4 H 0.719549 0.488261 0.494739 0.076 Uiso 1 1 calc R U . . .
C5 C 0.76832(12) 0.51325(18) 0.56346(14) 0.0684(10) Uani 1 1 d . U . . .
H5 H 0.788157 0.481888 0.564232 0.082 Uiso 1 1 calc R U . . .
C6 C 0.78054(11) 0.55567(16) 0.60415(13) 0.0618(9) Uani 1 1 d . U . . .
C7 C 0.82471(12) 0.54939(18) 0.64912(13) 0.0704(11) Uani 1 1 d . U . . .
C8 C 0.62308(11) 0.80431(17) 0.47446(16) 0.0735(11) Uani 1 1 d . U . . .
H8 H 0.602741 0.834809 0.473493 0.088 Uiso 1 1 calc R U . . .
C9 C 0.61141(11) 0.73740(17) 0.46208(15) 0.0689(10) Uani 1 1 d . U . . .
H9 H 0.583518 0.723213 0.453552 0.083 Uiso 1 1 calc R U . . .
C10 C 0.64090(9) 0.69141(14) 0.46228(12) 0.0499(7) Uani 1 1 d . U . . .
C11 C 0.68176(10) 0.71417(17) 0.47344(16) 0.0692(10) Uani 1 1 d . U . . .
H11 H 0.701604 0.684482 0.472404 0.083 Uiso 1 1 calc R U . . .
C12 C 0.69299(11) 0.78079(17) 0.48607(16) 0.0722(11) Uani 1 1 d . U . . .
H12 H 0.720483 0.795389 0.493307 0.087 Uiso 1 1 calc R U . . .
C13 C 0.66475(10) 0.82635(16) 0.48829(14) 0.0615(9) Uani 1 1 d . U . . .
C14 C 0.67861(11) 0.89620(16) 0.50620(15) 0.0677(10) Uani 1 1 d . U . . .
C15 C 0.48443(11) 0.19052(16) 0.32834(12) 0.0590(8) Uani 1 1 d . U . . .
H15 H 0.494567 0.157735 0.353369 0.071 Uiso 1 1 calc R U . . .
C16 C 0.49578(11) 0.25723(15) 0.34106(12) 0.0556(8) Uani 1 1 d . U . . .
H16 H 0.513106 0.268906 0.374795 0.067 Uiso 1 1 calc R U . . .
C17 C 0.48187(9) 0.30738(14) 0.30451(11) 0.0454(6) Uani 1 1 d . U . . .
C18 C 0.45661(10) 0.28804(14) 0.25425(11) 0.0493(7) Uani 1 1 d . U . . .
H18 H 0.447906 0.320349 0.229042 0.059 Uiso 1 1 calc R U . . .
C19 C 0.44430(10) 0.22155(14) 0.24131(11) 0.0522(7) Uani 1 1 d . U . . .
H19 H 0.426782 0.209774 0.207625 0.063 Uiso 1 1 calc R U . . .
C20 C 0.45793(10) 0.17227(15) 0.27829(12) 0.0519(7) Uani 1 1 d . U . . .
C21 C 0.44348(11) 0.10137(15) 0.26394(13) 0.0586(8) Uani 1 1 d . U . . .
C22 C 0.35082(10) 0.40698(18) 0.21399(14) 0.0639(9) Uani 1 1 d . U . . .
H22 H 0.329001 0.379695 0.212859 0.077 Uiso 1 1 calc R U . . .
C23 C 0.39295(10) 0.40075(17) 0.25297(13) 0.0588(8) Uani 1 1 d . U . . .
H23 H 0.399400 0.369852 0.278561 0.071 Uiso 1 1 calc R U . . .
C24 C 0.42617(9) 0.44013(14) 0.25470(11) 0.0469(7) Uani 1 1 d . U . . .
C25 C 0.41558(10) 0.48728(16) 0.21619(13) 0.0545(8) Uani 1 1 d . U . . .
H25 H 0.437315 0.514295 0.216869 0.065 Uiso 1 1 calc R U . . .
C26 C 0.37346(10) 0.49368(17) 0.17766(13) 0.0575(8) Uani 1 1 d . U . . .
H26 H 0.366841 0.524997 0.152278 0.069 Uiso 1 1 calc R U . . .
C27 C 0.34065(9) 0.45438(16) 0.17590(13) 0.0537(8) Uani 1 1 d . U . . .
C28 C 0.29469(10) 0.46261(17) 0.13466(14) 0.0619(9) Uani 1 1 d . U . . .
C29 C 0.13186(14) 0.2620(2) 0.0615(2) 0.1100(19) Uani 1 1 d . U . . .
H29 H 0.161164 0.260015 0.086322 0.132 Uiso 1 1 calc R U . . .
C30 C 0.10416(17) 0.2075(2) 0.0540(2) 0.117(2) Uani 1 1 d . U . . .
H30 H 0.115187 0.168944 0.073676 0.141 Uiso 1 1 calc R U . . .
C31 C 0.06092(13) 0.21050(17) 0.01776(16) 0.0684(10) Uani 1 1 d . U . . .
C32 C 0.04558(12) 0.26601(18) -0.01165(14) 0.0651(9) Uani 1 1 d . U . . .
H32 H 0.016465 0.267362 -0.037071 0.078 Uiso 1 1 calc R U . . .
C33 C 0.07211(11) 0.32074(17) -0.00482(13) 0.0592(8) Uani 1 1 d . U . . .
H33 H 0.060752 0.358800 -0.025011 0.071 Uiso 1 1 calc R U . . .
C34 C 0.11538(11) 0.31861(15) 0.03197(14) 0.0602(8) Uani 1 1 d . U . . .
C35 C 0.14459(10) 0.37733(16) 0.04211(14) 0.0596(8) Uani 1 1 d . U . . .
C36 C 0.01625(12) 0.31903(17) 0.10193(13) 0.0622(9) Uani 1 1 d . U . . .
H36 H 0.005271 0.362187 0.090987 0.075 Uiso 1 1 calc R U . . .
C37 C 0.00506(12) 0.26688(18) 0.06720(14) 0.0648(9) Uani 1 1 d . U . . .
H37 H -0.013331 0.275508 0.033101 0.078 Uiso 1 1 calc R U . . .
C38 C 0.02078(13) 0.20330(17) 0.08267(15) 0.0669(10) Uani 1 1 d . U . . .
C39 C 0.04478(17) 0.18992(19) 0.13302(19) 0.0933(14) Uani 1 1 d . U . . .
H39 H 0.053240 0.145861 0.143986 0.112 Uiso 1 1 calc R U . . .
C40 C 0.05668(16) 0.2419(2) 0.16809(17) 0.0931(15) Uani 1 1 d . U . . .
H40 H 0.073649 0.232757 0.202335 0.112 Uiso 1 1 calc R U . . .
C41 C 0.04314(12) 0.30690(16) 0.15170(13) 0.0598(8) Uani 1 1 d . U . . .
C42 C 0.05917(12) 0.36342(17) 0.18887(13) 0.0656(9) Uani 1 1 d . U . . .
C43 C 0.62848(9) 0.61974(14) 0.45049(11) 0.0470(7) Uani 1 1 d . U . . .
C44 C 0.65266(9) 0.56574(14) 0.47483(12) 0.0496(7) Uani 1 1 d . U . . .
C45 C 0.57874(10) 0.51704(14) 0.40262(12) 0.0480(7) Uani 1 1 d . U . . .
C46 C 0.54585(10) 0.47864(14) 0.37024(12) 0.0475(7) Uani 1 1 d . U . . .
C47 C 0.47163(9) 0.43447(14) 0.29700(11) 0.0459(6) Uani 1 1 d . U . . .
C48 C 0.49480(9) 0.37834(14) 0.31906(11) 0.0454(6) Uani 1 1 d . U . . .
C49 C 0.03277(15) 0.15385(17) 0.01629(16) 0.0771(12) Uani 1 1 d . U . . .
C50 C 0.01501(14) 0.15053(17) 0.04538(16) 0.0732(11) Uani 1 1 d . U . . .
C51 C 0.0033(2) 0.0317(2) 0.0048(2) 0.108(2) Uani 1 1 d . 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 1.748(3) . ?
U1 O15 1.751(3) . ?
U1 O9 2.432(2) . ?
U1 O6 2.442(2) . ?
U1 O5 2.461(2) . ?
U1 O2 2.462(2) 8_465 ?
U2 O14 1.691(4) . ?
U2 O13 1.769(3) . ?
U2 O12 2.451(2) 4_545 ?
U2 O4 2.451(2) 8_455 ?
U2 O7 2.455(2) . ?
U2 O3 2.478(2) 8_455 ?
S1 C43 1.754(3) . ?
S1 C45 1.757(3) . ?
S2 C45 1.751(3) . ?
S2 C44 1.772(3) . ?
S3 C46 1.751(3) . ?
S3 C47 1.755(3) . ?
S4 C48 1.760(3) . ?
S4 C46 1.761(3) . ?
S5 C50 1.752(3) . ?
S5 C51 1.769(4) . ?
S6 C49 1.747(3) . ?
S6 C51 1.771(4) . ?
O1 C14 1.262(4) . ?
O2 C14 1.253(4) . ?
O3 C7 1.272(4) . ?
O4 C7 1.265(4) . ?
O5 C28 1.265(4) . ?
O6 C28 1.269(4) . ?
O7 C21 1.264(4) . ?
O8 C21 1.268(4) . ?
O9 C35 1.266(4) . ?
O10 C35 1.244(4) . ?
O11 C42 1.259(4) . ?
O12 C42 1.260(4) . ?
C1 C2 1.372(5) . ?
C1 C6 1.390(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(4) . ?
C3 C44 1.475(4) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.483(4) . ?
C8 C9 1.384(4) . ?
C8 C13 1.387(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(4) . ?
C10 C43 1.477(4) . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.480(4) . ?
C15 C16 1.380(4) . ?
C15 C20 1.387(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(4) . ?
C17 C48 1.477(4) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.485(4) . ?
C22 C23 1.371(4) . ?
C22 C27 1.399(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.403(4) . ?
C24 C47 1.480(4) . ?
C25 C26 1.367(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.486(4) . ?
C29 C34 1.375(5) . ?
C29 C30 1.399(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.369(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.352(5) . ?
C31 C49 1.488(4) . ?
C32 C33 1.381(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.483(4) . ?
C36 C41 1.356(5) . ?
C36 C37 1.393(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.363(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.365(6) . ?
C38 C50 1.488(4) . ?
C39 C40 1.394(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.493(4) . ?
C43 C44 1.340(4) . ?
C45 C46 1.327(4) . ?
C47 C48 1.346(4) . ?
C49 C50 1.329(5) . ?
C51 C51 1.287(7) 5 ?

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 O15 178.43(12) . . ?
O16 U1 O9 90.49(12) . . ?
O15 U1 O9 87.98(11) . . ?
O16 U1 O6 87.53(13) . . ?
O15 U1 O6 92.18(12) . . ?
O9 U1 O6 67.02(8) . . ?
O16 U1 O5 92.07(12) . . ?
O15 U1 O5 88.98(11) . . ?
O9 U1 O5 119.85(8) . . ?
O6 U1 O5 53.10(7) . . ?
O16 U1 O2 86.45(13) . 8_465 ?
O15 U1 O2 94.03(12) . 8_465 ?
O9 U1 O2 119.91(8) . 8_465 ?
O6 U1 O2 170.83(9) . 8_465 ?
O5 U1 O2 120.23(7) . 8_465 ?
O14 U2 O13 179.24(14) . . ?
O14 U2 O12 93.20(13) . 4_545 ?
O13 U2 O12 87.13(12) . 4_545 ?
O14 U2 O4 92.19(12) . 8_455 ?
O13 U2 O4 88.26(12) . 8_455 ?
O12 U2 O4 118.54(8) 4_545 8_455 ?
O14 U2 O7 90.19(12) . . ?
O13 U2 O7 89.41(12) . . ?
O12 U2 O7 172.57(9) 4_545 . ?
O4 U2 O7 67.87(8) 8_455 . ?
O14 U2 O3 84.82(14) . 8_455 ?
O13 U2 O3 95.94(13) . 8_455 ?
O12 U2 O3 67.09(8) 4_545 8_455 ?
O4 U2 O3 52.58(8) 8_455 8_455 ?
O7 U2 O3 119.86(8) . 8_455 ?
C43 S1 C45 95.99(14) . . ?
C45 S2 C44 96.15(14) . . ?
C46 S3 C47 96.06(14) . . ?
C48 S4 C46 95.92(14) . . ?
C50 S5 C51 95.10(17) . . ?
C49 S6 C51 94.80(18) . . ?
C14 O1 U1 93.06(19) . 8_566 ?
C14 O2 U1 93.61(19) . 8_566 ?
C7 O3 U2 93.4(2) . 8_556 ?
C7 O4 U2 94.9(2) . 8_556 ?
C28 O5 U1 93.07(18) . . ?
C28 O6 U1 93.8(2) . . ?
C21 O7 U2 94.20(18) . . ?
C21 O8 U2 92.72(18) . . ?
C35 O9 U1 95.15(19) . . ?
C35 O10 U1 92.55(18) . . ?
C42 O11 U2 92.78(19) . 4 ?
C42 O12 U2 94.41(19) . 4 ?
C2 C1 C6 121.2(3) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 C44 122.0(3) . . ?
C4 C3 C44 119.7(3) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 119.7(3) . . ?
C1 C6 C7 122.0(3) . . ?
O4 C7 O3 118.7(3) . . ?
O4 C7 C6 120.7(3) . . ?
O3 C7 C6 120.5(3) . . ?
O4 C7 U2 58.90(17) . 8_556 ?
O3 C7 U2 60.13(17) . 8_556 ?
C6 C7 U2 173.9(3) . 8_556 ?
C9 C8 C13 120.7(3) . . ?
C9 C8 H8 119.6 . . ?
C13 C8 H8 119.6 . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 118.7(3) . . ?
C9 C10 C43 120.0(3) . . ?
C11 C10 C43 121.3(3) . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C8 117.9(3) . . ?
C12 C13 C14 121.3(3) . . ?
C8 C13 C14 120.8(3) . . ?
O2 C14 O1 120.0(3) . . ?
O2 C14 C13 121.2(3) . . ?
O1 C14 C13 118.7(3) . . ?
O2 C14 U1 60.18(17) . 8_566 ?
O1 C14 U1 60.52(16) . 8_566 ?
C13 C14 U1 167.5(3) . 8_566 ?
C16 C15 C20 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C20 C15 H15 119.9 . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 117.8(3) . . ?
C16 C17 C48 120.4(3) . . ?
C18 C17 C48 121.7(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.1(3) . . ?
C15 C20 C21 121.1(3) . . ?
C19 C20 C21 119.8(3) . . ?
O7 C21 O8 119.8(3) . . ?
O7 C21 C20 119.8(3) . . ?
O8 C21 C20 120.3(3) . . ?
O7 C21 U2 59.47(15) . . ?
O8 C21 U2 60.82(15) . . ?
C20 C21 U2 170.8(3) . . ?
C23 C22 C27 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C27 C22 H22 120.0 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 118.7(3) . . ?
C23 C24 C47 121.2(3) . . ?
C25 C24 C47 120.2(3) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 119.3(3) . . ?
C26 C27 C28 120.8(3) . . ?
C22 C27 C28 119.8(3) . . ?
O5 C28 O6 119.8(3) . . ?
O5 C28 C27 120.4(3) . . ?
O6 C28 C27 119.8(3) . . ?
O5 C28 U1 60.39(16) . . ?
O6 C28 U1 59.57(17) . . ?
C27 C28 U1 177.1(3) . . ?
C34 C29 C30 119.4(4) . . ?
C34 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.2(3) . . ?
C32 C31 C49 123.8(4) . . ?
C30 C31 C49 116.8(4) . . ?
C31 C32 C33 121.6(4) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C29 119.7(3) . . ?
C33 C34 C35 121.4(3) . . ?
C29 C34 C35 118.8(3) . . ?
O10 C35 O9 119.8(3) . . ?
O10 C35 C34 121.7(3) . . ?
O9 C35 C34 118.6(3) . . ?
O10 C35 U1 61.51(15) . . ?
O9 C35 U1 58.50(15) . . ?
C34 C35 U1 174.1(3) . . ?
C41 C36 C37 120.0(3) . . ?
C41 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 119.2(3) . . ?
C37 C38 C50 120.5(4) . . ?
C39 C38 C50 120.1(4) . . ?
C38 C39 C40 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C36 C41 C40 119.7(3) . . ?
C36 C41 C42 120.7(3) . . ?
C40 C41 C42 119.6(3) . . ?
O11 C42 O12 120.3(3) . . ?
O11 C42 C41 120.6(3) . . ?
O12 C42 C41 119.1(3) . . ?
O11 C42 U2 60.94(16) . 4 ?
O12 C42 U2 59.35(16) . 4 ?
C41 C42 U2 176.5(3) . 4 ?
C44 C43 C10 127.1(3) . . ?
C44 C43 S1 117.7(2) . . ?
C10 C43 S1 115.2(2) . . ?
C43 C44 C3 128.9(3) . . ?
C43 C44 S2 116.3(2) . . ?
C3 C44 S2 114.8(2) . . ?
C46 C45 S2 124.4(2) . . ?
C46 C45 S1 121.7(2) . . ?
S2 C45 S1 113.83(17) . . ?
C45 C46 S3 122.6(2) . . ?
C45 C46 S4 123.5(2) . . ?
S3 C46 S4 113.92(17) . . ?
C48 C47 C24 128.6(3) . . ?
C48 C47 S3 117.3(2) . . ?
C24 C47 S3 114.1(2) . . ?
C47 C48 C17 128.1(3) . . ?
C47 C48 S4 116.8(2) . . ?
C17 C48 S4 115.1(2) . . ?
C50 C49 C31 123.7(3) . . ?
C50 C49 S6 118.3(2) . . ?
C31 C49 S6 117.5(3) . . ?
C49 C50 C38 123.7(3) . . ?
C49 C50 S5 117.4(2) . . ?
C38 C50 S5 118.4(3) . . ?
C51 C51 S5 123.5(4) 5 . ?
C51 C51 S6 122.7(4) 5 . ?
S5 C51 S6 113.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.6(7) . . . . ?
C1 C2 C3 C4 1.5(7) . . . . ?
C1 C2 C3 C44 -179.4(4) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C44 C3 C4 C5 -179.6(4) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C4 C5 C6 C7 178.3(4) . . . . ?
C2 C1 C6 C5 0.5(7) . . . . ?
C2 C1 C6 C7 -177.3(4) . . . . ?
U2 O4 C7 O3 6.4(5) 8_556 . . . ?
U2 O4 C7 C6 -172.9(4) 8_556 . . . ?
U2 O3 C7 O4 -6.3(5) 8_556 . . . ?
U2 O3 C7 C6 173.0(4) 8_556 . . . ?
C5 C6 C7 O4 -14.9(7) . . . . ?
C1 C6 C7 O4 162.9(4) . . . . ?
C5 C6 C7 O3 165.7(4) . . . . ?
C1 C6 C7 O3 -16.5(7) . . . . ?
C13 C8 C9 C10 -1.3(7) . . . . ?
C8 C9 C10 C11 -2.2(6) . . . . ?
C8 C9 C10 C43 178.1(4) . . . . ?
C9 C10 C11 C12 2.7(6) . . . . ?
C43 C10 C11 C12 -177.6(4) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C11 C12 C13 C8 -3.7(7) . . . . ?
C11 C12 C13 C14 174.6(4) . . . . ?
C9 C8 C13 C12 4.2(7) . . . . ?
C9 C8 C13 C14 -174.1(4) . . . . ?
U1 O2 C14 O1 -9.9(4) 8_566 . . . ?
U1 O2 C14 C13 165.6(4) 8_566 . . . ?
U1 O1 C14 O2 9.8(4) 8_566 . . . ?
U1 O1 C14 C13 -165.7(4) 8_566 . . . ?
C12 C13 C14 O2 164.5(4) . . . . ?
C8 C13 C14 O2 -17.2(7) . . . . ?
C12 C13 C14 O1 -20.0(6) . . . . ?
C8 C13 C14 O1 158.3(4) . . . . ?
C12 C13 C14 U1 -102.9(11) . . . 8_566 ?
C8 C13 C14 U1 75.4(12) . . . 8_566 ?
C20 C15 C16 C17 -1.2(6) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C15 C16 C17 C48 -179.4(3) . . . . ?
C16 C17 C18 C19 2.6(5) . . . . ?
C48 C17 C18 C19 -179.1(3) . . . . ?
C17 C18 C19 C20 -1.7(5) . . . . ?
C16 C15 C20 C19 2.1(5) . . . . ?
C16 C15 C20 C21 -176.9(3) . . . . ?
C18 C19 C20 C15 -0.7(5) . . . . ?
C18 C19 C20 C21 178.4(3) . . . . ?
U2 O7 C21 O8 7.9(4) . . . . ?
U2 O7 C21 C20 -169.4(3) . . . . ?
U2 O8 C21 O7 -7.8(4) . . . . ?
U2 O8 C21 C20 169.5(3) . . . . ?
C15 C20 C21 O7 164.7(4) . . . . ?
C19 C20 C21 O7 -14.3(5) . . . . ?
C15 C20 C21 O8 -12.6(6) . . . . ?
C19 C20 C21 O8 168.4(3) . . . . ?
C27 C22 C23 C24 -1.4(6) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C22 C23 C24 C47 179.1(3) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C47 C24 C25 C26 -178.5(3) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C26 C27 C22 -0.5(6) . . . . ?
C25 C26 C27 C28 178.5(4) . . . . ?
C23 C22 C27 C26 1.1(6) . . . . ?
C23 C22 C27 C28 -177.9(4) . . . . ?
U1 O5 C28 O6 4.7(4) . . . . ?
U1 O5 C28 C27 -176.7(3) . . . . ?
U1 O6 C28 O5 -4.7(4) . . . . ?
U1 O6 C28 C27 176.7(3) . . . . ?
C26 C27 C28 O5 -9.5(6) . . . . ?
C22 C27 C28 O5 169.5(4) . . . . ?
C26 C27 C28 O6 169.1(4) . . . . ?
C22 C27 C28 O6 -11.9(6) . . . . ?
C34 C29 C30 C31 -0.5(9) . . . . ?
C29 C30 C31 C32 2.0(8) . . . . ?
C29 C30 C31 C49 -173.0(5) . . . . ?
C30 C31 C32 C33 -2.4(6) . . . . ?
C49 C31 C32 C33 172.2(3) . . . . ?
C31 C32 C33 C34 1.3(6) . . . . ?
C32 C33 C34 C29 0.2(6) . . . . ?
C32 C33 C34 C35 -177.3(3) . . . . ?
C30 C29 C34 C33 -0.5(8) . . . . ?
C30 C29 C34 C35 177.0(5) . . . . ?
U1 O10 C35 O9 5.5(4) . . . . ?
U1 O10 C35 C34 -174.2(3) . . . . ?
U1 O9 C35 O10 -5.7(4) . . . . ?
U1 O9 C35 C34 174.1(3) . . . . ?
C33 C34 C35 O10 -3.9(6) . . . . ?
C29 C34 C35 O10 178.7(4) . . . . ?
C33 C34 C35 O9 176.4(4) . . . . ?
C29 C34 C35 O9 -1.1(6) . . . . ?
C41 C36 C37 C38 0.2(6) . . . . ?
C36 C37 C38 C39 5.4(6) . . . . ?
C36 C37 C38 C50 -169.7(3) . . . . ?
C37 C38 C39 C40 -6.2(7) . . . . ?
C50 C38 C39 C40 168.9(4) . . . . ?
C38 C39 C40 C41 1.6(8) . . . . ?
C37 C36 C41 C40 -4.9(6) . . . . ?
C37 C36 C41 C42 173.6(4) . . . . ?
C39 C40 C41 C36 4.0(7) . . . . ?
C39 C40 C41 C42 -174.5(4) . . . . ?
U2 O11 C42 O12 2.4(4) 4 . . . ?
U2 O11 C42 C41 -176.3(3) 4 . . . ?
U2 O12 C42 O11 -2.4(4) 4 . . . ?
U2 O12 C42 C41 176.3(3) 4 . . . ?
C36 C41 C42 O11 14.6(6) . . . . ?
C40 C41 C42 O11 -167.0(4) . . . . ?
C36 C41 C42 O12 -164.2(4) . . . . ?
C40 C41 C42 O12 14.3(6) . . . . ?
C9 C10 C43 C44 -135.9(4) . . . . ?
C11 C10 C43 C44 44.4(5) . . . . ?
C9 C10 C43 S1 44.7(4) . . . . ?
C11 C10 C43 S1 -135.0(3) . . . . ?
C45 S1 C43 C44 1.5(3) . . . . ?
C45 S1 C43 C10 -179.1(3) . . . . ?
C10 C43 C44 C3 1.9(6) . . . . ?
S1 C43 C44 C3 -178.7(3) . . . . ?
C10 C43 C44 S2 -179.8(3) . . . . ?
S1 C43 C44 S2 -0.4(4) . . . . ?
C2 C3 C44 C43 42.9(6) . . . . ?
C4 C3 C44 C43 -138.1(4) . . . . ?
C2 C3 C44 S2 -135.4(3) . . . . ?
C4 C3 C44 S2 43.6(4) . . . . ?
C45 S2 C44 C43 -0.9(3) . . . . ?
C45 S2 C44 C3 177.6(3) . . . . ?
C44 S2 C45 C46 179.6(3) . . . . ?
C44 S2 C45 S1 1.8(2) . . . . ?
C43 S1 C45 C46 -179.8(3) . . . . ?
C43 S1 C45 S2 -2.0(2) . . . . ?
S2 C45 C46 S3 -179.8(2) . . . . ?
S1 C45 C46 S3 -2.2(4) . . . . ?
S2 C45 C46 S4 -1.1(5) . . . . ?
S1 C45 C46 S4 176.6(2) . . . . ?
C47 S3 C46 C45 179.8(3) . . . . ?
C47 S3 C46 S4 0.9(2) . . . . ?
C48 S4 C46 C45 -179.6(3) . . . . ?
C48 S4 C46 S3 -0.8(2) . . . . ?
C23 C24 C47 C48 44.5(5) . . . . ?
C25 C24 C47 C48 -137.5(4) . . . . ?
C23 C24 C47 S3 -133.0(3) . . . . ?
C25 C24 C47 S3 44.9(4) . . . . ?
C46 S3 C47 C48 -0.7(3) . . . . ?
C46 S3 C47 C24 177.1(2) . . . . ?
C24 C47 C48 C17 4.5(6) . . . . ?
S3 C47 C48 C17 -178.0(3) . . . . ?
C24 C47 C48 S4 -177.2(3) . . . . ?
S3 C47 C48 S4 0.3(4) . . . . ?
C16 C17 C48 C47 -146.1(3) . . . . ?
C18 C17 C48 C47 35.7(5) . . . . ?
C16 C17 C48 S4 35.6(4) . . . . ?
C18 C17 C48 S4 -142.7(3) . . . . ?
C46 S4 C48 C47 0.3(3) . . . . ?
C46 S4 C48 C17 178.8(2) . . . . ?
C32 C31 C49 C50 -91.2(6) . . . . ?
C30 C31 C49 C50 83.5(6) . . . . ?
C32 C31 C49 S6 96.9(4) . . . . ?
C30 C31 C49 S6 -88.4(5) . . . . ?
C51 S6 C49 C50 -4.8(5) . . . . ?
C51 S6 C49 C31 167.6(4) . . . . ?
C31 C49 C50 C38 0.5(8) . . . . ?
S6 C49 C50 C38 172.4(4) . . . . ?
C31 C49 C50 S5 -171.5(4) . . . . ?
S6 C49 C50 S5 0.4(6) . . . . ?
C37 C38 C50 C49 64.1(6) . . . . ?
C39 C38 C50 C49 -111.0(5) . . . . ?
C37 C38 C50 S5 -124.0(4) . . . . ?
C39 C38 C50 S5 61.0(5) . . . . ?
C51 S5 C50 C49 4.3(5) . . . . ?
C51 S5 C50 C38 -168.2(4) . . . . ?
C50 S5 C51 C51 171.8(9) . . . 5 ?
C50 S5 C51 S6 -7.3(4) . . . . ?
C49 S6 C51 C51 -171.6(9) . . . 5 ?
C49 S6 C51 S5 7.4(4) . . . . ?

_refine_diff_density_max         1.301
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.068




