# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 2091685'
loop_
_audit_author_name
_audit_author_address
'Pierre Thuery'
;CEA Saclay
France
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H33 O8 P U'
_chemical_formula_iupac          ?
_chemical_formula_weight         802.57

_chemical_melting_point          ?

_space_group_crystal_system      cubic
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   14.2093(8)
_cell_length_b                   14.2093(8)
_cell_length_c                   14.2093(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2868.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9664
_cell_measurement_theta_min      3.2058
_cell_measurement_theta_max      45.3441
_cell_measurement_temperature    100(2)

_exptl_crystal_description       irregular
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.077
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560

_exptl_absorpt_coefficient_mu    5.765
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.41

_diffrn_reflns_number            106653
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0110
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_full        30.46
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             2929
_reflns_number_gt                2923
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0099
_refine_ls_R_factor_gt           0.0099
_refine_ls_wR_factor_gt          0.0253
_refine_ls_wR_factor_ref         0.0253
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_number_reflns         2929
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0101P)²+1.6022P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Determined from Flack parameter value.
;
_refine_ls_abs_structure_Flack   0.000(4)
_chemical_absolute_configuration ad

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

_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.57006(2) 0.07006(2) 0.42994(2) 0.00723(3) Uani d T P S 1 . .
P P1 -0.01257(4) 0.01257(4) 0.51257(4) 0.01058(16) Uani d T P S 1 . .
O O1 0.49778(10) -0.00222(10) 0.50222(10) 0.0100(4) Uani d T P S 1 . .
O O2 0.64243(11) 0.14243(11) 0.35757(11) 0.0134(5) Uani d T P S 1 . .
O O3 0.44485(10) 0.06153(11) 0.31173(10) 0.0137(3) Uani d . . . 1 . .
O O4 0.43988(11) 0.18328(10) 0.40564(10) 0.0122(3) Uani d . . . 1 . .
C C1 0.31601(13) 0.17243(13) 0.28620(14) 0.0092(3) Uani d . . . 1 . .
C C2 0.24809(14) 0.21800(14) 0.35710(13) 0.0099(3) Uani d . . . 1 . .
H H2A 0.285934 0.253212 0.403821 0.012 Uiso calc U . R 1 . .
H H2B 0.215078 0.167068 0.391312 0.012 Uiso calc U . R 1 . .
C C3 0.40431(14) 0.13657(14) 0.33831(14) 0.0098(3) Uani d . . . 1 . .
C C4 0.27153(14) 0.08733(14) 0.23700(15) 0.0128(4) Uani d . . . 1 . .
H H4A 0.256964 0.038765 0.283757 0.019 Uiso calc U . R 1 . .
H H4B 0.315723 0.061966 0.190517 0.019 Uiso calc U . R 1 . .
H H4C 0.21349 0.106854 0.205281 0.019 Uiso calc U . R 1 . .
C C5 -0.08472(13) 0.08472(13) 0.58472(13) 0.0127(6) Uani d T P S 1 . .
H H5A -0.073771 0.151021 0.569191 0.019 Uiso calc U P R 0.3333 . .
H H5B -0.069191 0.073771 0.651021 0.019 Uiso calc U P R 0.3333 . .
H H5C -0.151021 0.069191 0.573771 0.019 Uiso calc U P R 0.3333 . .
C C6 0.10864(15) 0.04262(15) 0.53263(15) 0.0123(4) Uani d . . . 1 . .
C C7 0.18132(16) -0.01698(16) 0.50137(16) 0.0162(4) Uani d . . . 1 . .
H H7 0.166744 -0.07412 0.469856 0.019 Uiso calc U . R 1 . .
C C8 0.27471(15) 0.00830(16) 0.51691(16) 0.0159(4) Uani d . . . 1 . .
H H8 0.323944 -0.031209 0.494892 0.019 Uiso calc U . R 1 . .
C C9 0.29632(14) 0.09106(14) 0.56449(17) 0.0160(4) Uani d . . . 1 . .
H H9 0.360177 0.10762 0.575353 0.019 Uiso calc U . R 1 . .
C C10 0.22460(16) 0.14957(17) 0.59616(16) 0.0165(4) Uani d . . . 1 . .
H H10 0.239596 0.205728 0.629196 0.02 Uiso calc U . R 1 . .
C C11 0.13071(14) 0.12617(14) 0.57964(16) 0.0144(4) Uani d . . . 1 . .
H H11 0.081891 0.166918 0.600287 0.017 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O1 . 1.779(3) ?
U1 O2 . 1.781(3) ?
U1 O3 . 2.4498(14) ?
U1 O3 11_556 2.4498(14) ?
U1 O3 8_645 2.4498(14) ?
U1 O4 11_556 2.4757(15) ?
U1 O4 8_645 2.4757(15) ?
U1 O4 . 2.4757(15) ?
P1 C5 . 1.776(3) ?
P1 C6 . 1.797(2) ?
P1 C6 10_545 1.797(2) ?
P1 C6 7 1.797(2) ?
O3 C3 . 1.269(2) ?
O4 C3 . 1.270(2) ?
C1 C4 . 1.533(3) ?
C1 C2 . 1.538(3) ?
C1 C3 . 1.543(3) ?
C1 C2 5 1.561(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C11 . 1.398(3) ?
C6 C7 . 1.407(3) ?
C7 C8 . 1.392(3) ?
C7 H7 . 0.95 ?
C8 C9 . 1.391(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.390(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.395(3) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 U1 O2 . . 180.00(6) ?
O1 U1 O3 . . 87.02(4) ?
O2 U1 O3 . . 92.98(4) ?
O1 U1 O3 . 11_556 87.02(4) ?
O2 U1 O3 . 11_556 92.98(4) ?
O3 U1 O3 . 11_556 119.733(7) ?
O1 U1 O3 . 8_645 87.02(4) ?
O2 U1 O3 . 8_645 92.98(4) ?
O3 U1 O3 . 8_645 119.732(7) ?
O3 U1 O3 11_556 8_645 119.732(7) ?
O1 U1 O4 . 11_556 91.39(4) ?
O2 U1 O4 . 11_556 88.61(4) ?
O3 U1 O4 . 11_556 172.37(5) ?
O3 U1 O4 11_556 11_556 52.69(5) ?
O3 U1 O4 8_645 11_556 67.59(5) ?
O1 U1 O4 . 8_645 91.39(4) ?
O2 U1 O4 . 8_645 88.61(4) ?
O3 U1 O4 . 8_645 67.59(5) ?
O3 U1 O4 11_556 8_645 172.37(5) ?
O3 U1 O4 8_645 8_645 52.69(5) ?
O4 U1 O4 11_556 8_645 119.941(3) ?
O1 U1 O4 . . 91.40(4) ?
O2 U1 O4 . . 88.60(4) ?
O3 U1 O4 . . 52.69(5) ?
O3 U1 O4 11_556 . 67.59(5) ?
O3 U1 O4 8_645 . 172.37(5) ?
O4 U1 O4 11_556 . 119.941(3) ?
O4 U1 O4 8_645 . 119.941(3) ?
C5 P1 C6 . . 108.94(7) ?
C5 P1 C6 . 10_545 108.94(7) ?
C6 P1 C6 . 10_545 110.00(7) ?
C5 P1 C6 . 7 108.94(7) ?
C6 P1 C6 . 7 110.00(7) ?
C6 P1 C6 10_545 7 110.00(7) ?
C3 O3 U1 . . 94.82(12) ?
C3 O4 U1 . . 93.60(12) ?
C4 C1 C2 . . 111.85(16) ?
C4 C1 C3 . . 107.06(16) ?
C2 C1 C3 . . 109.57(16) ?
C4 C1 C2 . 5 114.48(16) ?
C2 C1 C2 . 5 110.58(18) ?
C3 C1 C2 . 5 102.78(15) ?
C1 C2 C1 . 9 116.65(18) ?
C1 C2 H2A . . 108.1 ?
C1 C2 H2A 9 . 108.1 ?
C1 C2 H2B . . 108.1 ?
C1 C2 H2B 9 . 108.1 ?
H2A C2 H2B . . 107.3 ?
O3 C3 O4 . . 118.86(18) ?
O3 C3 C1 . . 120.24(17) ?
O4 C3 C1 . . 120.83(17) ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
P1 C5 H5A . . 109.5 ?
P1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
P1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C11 C6 C7 . . 119.81(19) ?
C11 C6 P1 . . 119.51(16) ?
C7 C6 P1 . . 120.68(16) ?
C8 C7 C6 . . 119.6(2) ?
C8 C7 H7 . . 120.2 ?
C6 C7 H7 . . 120.2 ?
C9 C8 C7 . . 120.4(2) ?
C9 C8 H8 . . 119.8 ?
C7 C8 H8 . . 119.8 ?
C10 C9 C8 . . 120.08(19) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C9 C10 C11 . . 120.3(2) ?
C9 C10 H10 . . 119.9 ?
C11 C10 H10 . . 119.9 ?
C10 C11 C6 . . 119.8(2) ?
C10 C11 H11 . . 120.1 ?
C6 C11 H11 . . 120.1 ?



