# 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 2104885'
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C16 H16 O12 P2 U'
_chemical_formula_sum            'C16 H16 O12 P2 U'
_chemical_formula_weight         700.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -3.9641 10.8496 '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                   5.0269(2)
_cell_length_b                   9.5081(4)
_cell_length_c                   10.7340(5)
_cell_angle_alpha                101.0580(10)
_cell_angle_beta                 95.0380(10)
_cell_angle_gamma                104.9500(10)
_cell_volume                     481.35(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6643
_cell_measurement_theta_min      7.393
_cell_measurement_theta_max      61.667

_exptl_crystal_description       needle-like
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    19.272
_shelx_estimated_absorpt_T_min   0.113
_shelx_estimated_absorpt_T_max   0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3746
_exptl_absorpt_correction_T_max  0.7521
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 with Metal-jet'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 4K
_diffrn_reflns_number            6518
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         7.394
_diffrn_reflns_theta_max         61.669
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             2213
_reflns_number_gt                2213
_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       'APEX 3'
_computing_cell_refinement       'APEX 3'
_computing_data_reduction        "'APEX 3"
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0161P)²+2.6130P] 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         2213
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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 1.000000 0.500000 0.000000 0.00802(7) Uani 1 2 d S . P . .
P1 P 0.4875(2) 0.40689(12) 0.19925(10) 0.0098(2) Uani 1 1 d . . . . .
O1 O 0.6367(6) 0.3695(3) 0.0857(3) 0.0127(6) Uani 1 1 d . . . . .
O2 O 0.3034(6) 0.5097(3) 0.1815(3) 0.0137(6) Uani 1 1 d . . . . .
O3 O 0.7174(6) 0.4828(4) 0.3170(3) 0.0149(6) Uani 1 1 d . . . . .
H3 H 0.643211 0.505459 0.382278 0.022 Uiso 1 1 d R U . . .
O4 O 0.3849(8) 0.3252(4) 0.5012(3) 0.0232(7) Uani 1 1 d . . . . .
O5 O 0.7646(7) 0.2837(4) 0.5925(3) 0.0240(8) Uani 1 1 d . . . . .
H5 H 0.738255 0.343099 0.655862 0.036 Uiso 1 1 d R U . . .
O6 O 0.9501(7) 0.6701(4) 0.0780(3) 0.0163(6) Uani 1 1 d . . . . .
C1 C 0.2690(9) 0.2385(5) 0.2276(4) 0.0142(8) Uani 1 1 d . . . . .
H1A H 0.165904 0.264066 0.299119 0.017 Uiso 1 1 calc R U . . .
H1B H 0.130929 0.187094 0.150104 0.017 Uiso 1 1 calc R U . . .
C2 C 0.4319(9) 0.1329(5) 0.2603(4) 0.0119(8) Uani 1 1 d . . . . .
C3 C 0.4431(10) 0.0154(5) 0.1625(4) 0.0185(9) Uani 1 1 d . . . . .
H3A H 0.337372 0.000258 0.080789 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6019(11) -0.0792(5) 0.1802(5) 0.0203(10) Uani 1 1 d . . . . .
H4 H 0.604843 -0.157914 0.111271 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7575(10) -0.0599(5) 0.2985(5) 0.0194(9) Uani 1 1 d . . . . .
H5A H 0.871137 -0.123307 0.310818 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7451(10) 0.0531(5) 0.3984(4) 0.0168(9) Uani 1 1 d . . . . .
H6 H 0.848871 0.065676 0.480106 0.020 Uiso 1 1 calc R U . . .
C7 C 0.5834(9) 0.1490(5) 0.3817(4) 0.0136(8) Uani 1 1 d . . . . .
C8 C 0.5672(9) 0.2618(5) 0.4956(4) 0.0142(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O6 1.763(3) . ?
U1 O6 1.763(3) 2_765 ?
U1 O1 2.299(3) . ?
U1 O1 2.299(3) 2_765 ?
U1 O2 2.338(3) 1_655 ?
U1 O2 2.338(3) 2_665 ?
P1 O1 1.519(3) . ?
P1 O2 1.535(3) . ?
P1 O3 1.555(3) . ?
P1 C1 1.789(5) . ?
O3 H3 0.8400 . ?
O4 C8 1.220(6) . ?
O5 C8 1.319(6) . ?
O5 H5 0.8400 . ?
C1 C2 1.520(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.395(6) . ?
C2 C7 1.411(6) . ?
C3 C4 1.376(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.487(6) . ?

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
O6 U1 O6 180.0 . 2_765 ?
O6 U1 O1 90.41(13) . . ?
O6 U1 O1 89.59(13) 2_765 . ?
O6 U1 O1 89.59(13) . 2_765 ?
O6 U1 O1 90.41(13) 2_765 2_765 ?
O1 U1 O1 180.0 . 2_765 ?
O6 U1 O2 88.91(13) . 1_655 ?
O6 U1 O2 91.09(13) 2_765 1_655 ?
O1 U1 O2 89.35(11) . 1_655 ?
O1 U1 O2 90.65(11) 2_765 1_655 ?
O6 U1 O2 91.09(13) . 2_665 ?
O6 U1 O2 88.91(13) 2_765 2_665 ?
O1 U1 O2 90.65(11) . 2_665 ?
O1 U1 O2 89.35(11) 2_765 2_665 ?
O2 U1 O2 180.0 1_655 2_665 ?
O1 P1 O2 114.18(18) . . ?
O1 P1 O3 106.44(17) . . ?
O2 P1 O3 109.91(17) . . ?
O1 P1 C1 109.5(2) . . ?
O2 P1 C1 107.4(2) . . ?
O3 P1 C1 109.3(2) . . ?
P1 O1 U1 134.82(18) . . ?
P1 O2 U1 128.49(17) . 1_455 ?
P1 O3 H3 109.5 . . ?
C8 O5 H5 109.5 . . ?
C2 C1 P1 112.6(3) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C7 117.4(4) . . ?
C3 C2 C1 118.0(4) . . ?
C7 C2 C1 124.5(4) . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C5 C6 C7 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 C8 118.1(4) . . ?
C2 C7 C8 122.0(4) . . ?
O4 C8 O5 122.7(4) . . ?
O4 C8 C7 123.7(4) . . ?
O5 C8 C7 113.5(4) . . ?

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
O2 P1 O1 U1 71.5(3) . . . . ?
O3 P1 O1 U1 -50.0(3) . . . . ?
C1 P1 O1 U1 -168.1(2) . . . . ?
O1 P1 O2 U1 42.9(3) . . . 1_455 ?
O3 P1 O2 U1 162.4(2) . . . 1_455 ?
C1 P1 O2 U1 -78.7(3) . . . 1_455 ?
O1 P1 C1 C2 61.3(3) . . . . ?
O2 P1 C1 C2 -174.2(3) . . . . ?
O3 P1 C1 C2 -55.0(4) . . . . ?
P1 C1 C2 C3 -98.5(4) . . . . ?
P1 C1 C2 C7 78.5(5) . . . . ?
C7 C2 C3 C4 -2.2(7) . . . . ?
C1 C2 C3 C4 175.1(4) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C4 C5 C6 1.5(7) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C5 C6 C7 C2 -1.0(7) . . . . ?
C5 C6 C7 C8 176.3(4) . . . . ?
C3 C2 C7 C6 2.6(6) . . . . ?
C1 C2 C7 C6 -174.5(4) . . . . ?
C3 C2 C7 C8 -174.6(4) . . . . ?
C1 C2 C7 C8 8.3(7) . . . . ?
C6 C7 C8 O4 -161.2(5) . . . . ?
C2 C7 C8 O4 16.1(7) . . . . ?
C6 C7 C8 O5 16.7(6) . . . . ?
C2 C7 C8 O5 -166.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O2 0.84 2.08 2.919(5) 176.5 2_666 yes
O3 H3 O4 0.84 1.88 2.588(5) 140.4 2_666 yes

_refine_diff_density_max         1.216
_refine_diff_density_min         -2.000
_refine_diff_density_rms         0.195



####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2104886'
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_audit_creation_date             2021-08-18
_chemical_formula_sum            'C16 H16 O15 P2 U2'
_chemical_formula_weight         986.290
_refine_ls_R_factor_all          0.058
_cell_length_a                   18.240(4)
_cell_length_b                   7.015(2)
_cell_length_c                   20.013(4)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 112.44(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     2366.8(11)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
U ? 1.200
P ? 1.200
O ? 1.200
H ? 1.200
C ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
U1 U 0.5516(0) 0.8648(0) 0.2948(0) 1.000 4 e ? d Uani 0.01028(11)
U2 U 0.6701(0) 0.3377(0) 0.5288(0) 1.000 4 e ? d Uani 0.01218(11)
P1 P 0.3800(2) 0.8686(4) 0.1699(1) 1.000 4 e ? d Uani 0.0105(5)
P2 P 0.6915(2) 0.8372(4) 0.4770(1) 1.000 4 e ? d Uani 0.0118(6)
O1 O 0.4292(4) 0.6966(10) 0.2117(3) 1.000 4 e ? d Uani 0.0132(15)
O2 O 0.3427(4) 0.8334(10) 0.0913(3) 1.000 4 e ? d Uani 0.0157(16)
O3 O 0.4437(4) 1.0281(10) 0.1923(3) 1.000 4 e ? d Uani 0.0104(15)
O4 O 0.4968(4) 0.9064(10) 0.3498(4) 1.000 4 e ? d Uani 0.0170(16)
O5 O 0.6031(4) 0.8277(10) 0.2367(3) 1.000 4 e ? d Uani 0.0154(16)
O6 O 0.6612(4) 0.8435(10) 0.3940(4) 1.000 4 e ? d Uani 0.0142(15)
O7 O 0.6635(4) 1.0126(10) 0.5055(3) 1.000 4 e ? d Uani 0.0141(16)
O8 O 0.6635(4) 0.6606(10) 0.5035(4) 1.000 4 e ? d Uani 0.0193(17)
O9 O 0.5650(4) 0.3366(11) 0.5047(4) 1.000 4 e ? d Uani 0.0224(18)
O10 O 0.7735(4) 0.3355(11) 0.5544(4) 1.000 4 e ? d Uani 0.0201(17)
O11 O 0.3089(5) 0.5019(11) 0.3563(4) 1.000 4 e ? d Uani 0.0245(19)
O12 O 0.3127(4) 0.8128(10) 0.3523(3) 1.000 4 e ? d Uani 0.0176(17)
O13 O 0.9361(6) 0.6704(15) 0.4955(5) 1.000 4 e ? d Uani 0.050(3)
O14 O 1.0044(6) 0.4909(16) 0.5896(4) 1.000 4 e ? d Uani 0.049(3)
H14 H 1.0226 0.4505 0.5595 1.000 4 e ? calc Uiso 0.07400
C1 C 0.3056(6) 0.9278(15) 0.2043(5) 1.000 4 e ? d Uani 0.015(2)
H1A H 0.3312 0.9470 0.2572 1.000 4 e ? calc Uiso 0.01800
H1B H 0.2801 1.0494 0.1824 1.000 4 e ? calc Uiso 0.01800
C2 C 0.2429(6) 0.7757(16) 0.1888(5) 1.000 4 e ? d Uani 0.015(2)
C3 C 0.1866(6) 0.7587(19) 0.1193(6) 1.000 4 e ? d Uani 0.026(3)
H3 H 0.1876 0.8446 0.0829 1.000 4 e ? calc Uiso 0.03200
C4 C 0.1288(7) 0.6190(19) 0.1017(6) 1.000 4 e ? d Uani 0.031(3)
H4 H 0.0888 0.6132 0.0545 1.000 4 e ? calc Uiso 0.03700
C5 C 0.1299(8) 0.491(2) 0.1524(7) 1.000 4 e ? d Uani 0.041(4)
H5 H 0.0914 0.3922 0.1398 1.000 4 e ? calc Uiso 0.05000
C6 C 0.1863(8) 0.5004(18) 0.2226(6) 1.000 4 e ? d Uani 0.032(3)
H6 H 0.1863 0.4090 0.2576 1.000 4 e ? calc Uiso 0.03900
C7 C 0.2421(6) 0.6434(15) 0.2408(5) 1.000 4 e ? d Uani 0.015(2)
C8 C 0.7959(6) 0.8330(18) 0.5049(5) 1.000 4 e ? d Uani 0.024(3)
H8A H 0.8091 0.7234 0.4804 1.000 4 e ? calc Uiso 0.02900
H8B H 0.8112 0.9495 0.4855 1.000 4 e ? calc Uiso 0.02900
C9 C 0.8492(6) 0.8207(16) 0.5842(5) 1.000 4 e ? d Uani 0.017(2)
C10 C 0.8279(6) 0.9027(17) 0.6365(6) 1.000 4 e ? d Uani 0.023(3)
H10 H 0.7778 0.9640 0.6221 1.000 4 e ? calc Uiso 0.02800
C11 C 0.8760(7) 0.9001(18) 0.7089(5) 1.000 4 e ? d Uani 0.028(3)
H11 H 0.8583 0.9569 0.7432 1.000 4 e ? calc Uiso 0.03300
C12 C 0.9493(8) 0.8156(19) 0.7316(6) 1.000 4 e ? d Uani 0.033(3)
H12 H 0.9835 0.8170 0.7812 1.000 4 e ? calc Uiso 0.04000
C13 C 0.9725(7) 0.7291(19) 0.6812(6) 1.000 4 e ? d Uani 0.032(3)
H13 H 1.0228 0.6684 0.6967 1.000 4 e ? calc Uiso 0.03800
C14 C 0.9240(6) 0.7281(18) 0.6080(6) 1.000 4 e ? d Uani 0.024(3)
C15 C 0.9532(8) 0.628(2) 0.5601(7) 1.000 4 e ? d Uani 0.037(3)
C16 C 0.2933(6) 0.6536(15) 0.3210(5) 1.000 4 e ? d Uani 0.014(2)
O1W O 0.4159(5) 0.1815(13) 0.4078(5) 1.000 4 e ? d Uani 0.041(2)
H1WA H 0.4531 0.2612 0.4429 1.000 4 e ? d Uiso 0.06100
H1WB H 0.3719 0.2591 0.3806 1.000 4 e ? d Uiso 0.06100
H1WC H 0.3908 0.1021 0.4313 1.000 4 e ? d Uiso 0.06100



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O5 . . 1.770(7) no
U1 O4 . . 1.771(7) no
U1 O6 . . 2.221(7) no
U1 O1 . 2_655 2.364(7) no
U1 O3 . 2_645 2.374(7) no
U1 O1 . . 2.511(6) no
U1 O3 . . 2.511(6) no
U1 P1 . . 3.173(3) no
U1 U1 . 2_655 4.0592(15) no
U1 U1 . 2_645 4.0592(16) no
U2 O10 . . 1.757(7) no
U2 O9 . . 1.788(7) no
U2 O8 . . 2.313(7) no
U2 O7 . 1_545 2.322(7) no
U2 O2 . 2_645 2.325(6) no
U2 O11 . 3_666 2.455(7) no
U2 O12 . 3_666 2.511(7) no
U2 C16 . 3_666 2.821(9) no
P1 O2 . . 1.476(7) no
P1 O1 . . 1.545(7) no
P1 O3 . . 1.551(7) no
P1 C1 . . 1.789(10) no
P2 O8 . . 1.511(7) no
P2 O7 . . 1.524(7) no
P2 O6 . . 1.539(7) no
P2 C8 . . 1.768(11) no
O11 C16 . . 1.249(12) no
O12 C16 . . 1.263(12) no
O13 C15 . . 1.244(14) no
O14 C15 . . 1.313(15) no
O14 H14 . . 0.8400 no
C1 C2 . . 1.508(14) no
C1 H1A . . 0.9900 no
C1 H1B . . 0.9900 no
C2 C3 . . 1.383(14) no
C2 C7 . . 1.399(14) no
C3 C4 . . 1.382(16) no
C3 H3 . . 0.9500 no
C4 C5 . . 1.349(17) no
C4 H4 . . 0.9500 no
C5 C6 . . 1.390(16) no
C5 H5 . . 0.9500 no
C6 C7 . . 1.376(15) no
C6 H6 . . 0.9500 no
C7 C16 . . 1.519(13) no
C8 C9 . . 1.514(13) no
C8 H8A . . 0.9900 no
C8 H8B . . 0.9900 no
C9 C10 . . 1.374(15) no
C9 C14 . . 1.419(15) no
C10 C11 . . 1.378(14) no
C10 H10 . . 0.9500 no
C11 C12 . . 1.373(17) no
C11 H11 . . 0.9500 no
C12 C13 . . 1.375(17) no
C12 H12 . . 0.9500 no
C13 C14 . . 1.393(15) no
C13 H13 . . 0.9500 no
C14 C15 . . 1.444(16) no
O1W H1WA . . 0.9499 no
O1W H1WB . . 0.9500 no
O1W H1WC . . 0.9501 no

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 U1 O4 . . . 177.6(3) no
O5 U1 O6 . . . 93.1(3) no
O4 U1 O6 . . . 89.1(3) no
O5 U1 O1 . . 2_655 89.0(3) no
O4 U1 O1 . . 2_655 90.1(3) no
O6 U1 O1 . . 2_655 90.8(2) no
O5 U1 O3 . . 2_645 85.4(3) no
O4 U1 O3 . . 2_645 95.8(3) no
O6 U1 O3 . . 2_645 81.6(2) no
O1 U1 O3 2_655 . 2_645 170.2(2) no
O5 U1 O1 . . . 93.2(3) no
O4 U1 O1 . . . 85.4(3) no
O6 U1 O1 . . . 146.1(2) no
O1 U1 O1 2_655 . . 122.63(18) no
O3 U1 O1 2_645 . . 65.8(2) no
O5 U1 O3 . . . 88.7(3) no
O4 U1 O3 . . . 88.9(3) no
O6 U1 O3 . . . 156.6(2) no
O1 U1 O3 2_655 . . 66.0(2) no
O3 U1 O3 2_645 . . 121.81(17) no
O1 U1 O3 . . . 56.8(2) no
O5 U1 P1 . . . 95.4(2) no
O4 U1 P1 . . . 82.4(2) no
O6 U1 P1 . . . 170.23(18) no
O1 U1 P1 2_655 . . 94.07(16) no
O3 U1 P1 2_645 . . 94.46(15) no
O1 U1 P1 . . . 28.63(16) no
O3 U1 P1 . . . 28.78(16) no
O5 U1 U1 . . 2_655 96.3(2) no
O4 U1 U1 . . 2_655 81.7(2) no
O6 U1 U1 . . 2_655 124.06(18) no
O1 U1 U1 2_655 . 2_655 34.79(15) no
O3 U1 U1 2_645 . 2_655 154.04(14) no
O1 U1 U1 . . 2_655 88.21(16) no
O3 U1 U1 . . 2_655 32.74(16) no
P1 U1 U1 . . 2_655 59.58(6) no
O5 U1 U1 . . 2_645 81.7(2) no
O4 U1 U1 . . 2_645 98.1(2) no
O6 U1 U1 . . 2_645 116.36(18) no
O1 U1 U1 2_655 . 2_645 151.62(15) no
O3 U1 U1 2_645 . 2_645 34.90(14) no
O1 U1 U1 . . 2_645 32.50(16) no
O3 U1 U1 . . 2_645 86.97(16) no
P1 U1 U1 . . 2_645 60.52(6) no
U1 U1 U1 2_655 . 2_645 119.54(3) no
O10 U2 O9 . . . 178.6(3) no
O10 U2 O8 . . . 91.9(3) no
O9 U2 O8 . . . 89.1(3) no
O10 U2 O7 . . 1_545 91.0(3) no
O9 U2 O7 . . 1_545 88.5(3) no
O8 U2 O7 . . 1_545 157.4(2) no
O10 U2 O2 . . 2_645 88.5(3) no
O9 U2 O2 . . 2_645 92.7(3) no
O8 U2 O2 . . 2_645 79.1(2) no
O7 U2 O2 1_545 . 2_645 78.6(2) no
O10 U2 O11 . . 3_666 88.0(3) no
O9 U2 O11 . . 3_666 91.3(3) no
O8 U2 O11 . . 3_666 74.5(2) no
O7 U2 O11 1_545 . 3_666 128.0(2) no
O2 U2 O11 2_645 . 3_666 153.2(3) no
O10 U2 O12 . . 3_666 89.3(3) no
O9 U2 O12 . . 3_666 89.3(3) no
O8 U2 O12 . . 3_666 126.6(2) no
O7 U2 O12 1_545 . 3_666 75.8(2) no
O2 U2 O12 2_645 . 3_666 154.3(2) no
O11 U2 O12 3_666 . 3_666 52.2(2) no
O10 U2 C16 . . 3_666 84.2(3) no
O9 U2 C16 . . 3_666 94.6(3) no
O8 U2 C16 . . 3_666 100.6(3) no
O7 U2 C16 1_545 . 3_666 102.0(3) no
O2 U2 C16 2_645 . 3_666 172.7(3) no
O11 U2 C16 3_666 . 3_666 26.2(3) no
O12 U2 C16 3_666 . 3_666 26.6(3) no
O2 P1 O1 . . . 112.5(4) no
O2 P1 O3 . . . 114.7(4) no
O1 P1 O3 . . . 101.0(4) no
O2 P1 C1 . . . 109.9(4) no
O1 P1 C1 . . . 110.0(4) no
O3 P1 C1 . . . 108.4(4) no
O2 P1 U1 . . . 138.8(3) no
O1 P1 U1 . . . 51.1(3) no
O3 P1 U1 . . . 51.2(2) no
C1 P1 U1 . . . 111.3(3) no
O8 P2 O7 . . . 108.9(4) no
O8 P2 O6 . . . 111.9(4) no
O7 P2 O6 . . . 110.3(4) no
O8 P2 C8 . . . 110.1(5) no
O7 P2 C8 . . . 111.7(5) no
O6 P2 C8 . . . 103.9(4) no
P1 O1 U1 . . 2_645 143.8(4) no
P1 O1 U1 . . . 100.2(3) no
U1 O1 U1 2_645 . . 112.7(3) no
P1 O2 U2 . . 2_655 157.3(4) no
P1 O3 U1 . . 2_655 137.8(4) no
P1 O3 U1 . . . 100.0(3) no
U1 O3 U1 2_655 . . 112.4(2) no
P2 O6 U1 . . . 142.8(4) no
P2 O7 U2 . . 1_565 150.4(4) no
P2 O8 U2 . . . 152.0(5) no
C16 O11 U2 . . 3_666 93.4(6) no
C16 O12 U2 . . 3_666 90.5(6) no
C15 O14 H14 . . . 109.50 no
C2 C1 P1 . . . 112.5(7) no
C2 C1 H1A . . . 109.10 no
P1 C1 H1A . . . 109.10 no
C2 C1 H1B . . . 109.10 no
P1 C1 H1B . . . 109.10 no
H1A C1 H1B . . . 107.80 no
C3 C2 C7 . . . 118.5(10) no
C3 C2 C1 . . . 118.8(9) no
C7 C2 C1 . . . 122.6(9) no
C4 C3 C2 . . . 121.2(11) no
C4 C3 H3 . . . 119.40 no
C2 C3 H3 . . . 119.40 no
C5 C4 C3 . . . 119.3(11) no
C5 C4 H4 . . . 120.30 no
C3 C4 H4 . . . 120.30 no
C4 C5 C6 . . . 121.4(12) no
C4 C5 H5 . . . 119.30 no
C6 C5 H5 . . . 119.30 no
C7 C6 C5 . . . 119.3(11) no
C7 C6 H6 . . . 120.30 no
C5 C6 H6 . . . 120.30 no
C6 C7 C2 . . . 120.2(9) no
C6 C7 C16 . . . 114.2(9) no
C2 C7 C16 . . . 125.3(9) no
C9 C8 P2 . . . 121.0(8) no
C9 C8 H8A . . . 107.10 no
P2 C8 H8A . . . 107.10 no
C9 C8 H8B . . . 107.10 no
P2 C8 H8B . . . 107.10 no
H8A C8 H8B . . . 106.80 no
C10 C9 C14 . . . 116.8(9) no
C10 C9 C8 . . . 121.3(10) no
C14 C9 C8 . . . 121.9(10) no
C9 C10 C11 . . . 123.0(11) no
C9 C10 H10 . . . 118.50 no
C11 C10 H10 . . . 118.50 no
C12 C11 C10 . . . 120.2(11) no
C12 C11 H11 . . . 119.90 no
C10 C11 H11 . . . 119.90 no
C11 C12 C13 . . . 118.8(10) no
C11 C12 H12 . . . 120.60 no
C13 C12 H12 . . . 120.60 no
C12 C13 C14 . . . 121.6(11) no
C12 C13 H13 . . . 119.20 no
C14 C13 H13 . . . 119.20 no
C13 C14 C9 . . . 119.6(10) no
C13 C14 C15 . . . 116.9(11) no
C9 C14 C15 . . . 123.4(10) no
O13 C15 O14 . . . 119.7(12) no
O13 C15 C14 . . . 124.3(12) no
O14 C15 C14 . . . 115.9(11) no
O11 C16 O12 . . . 120.8(9) no
O11 C16 C7 . . . 118.2(9) no
O12 C16 C7 . . . 120.6(9) no
O11 C16 U2 . . 3_666 60.3(5) no
O12 C16 U2 . . 3_666 62.9(5) no
C7 C16 U2 . . 3_666 157.9(7) no
H1WA O1W H1WB . . . 107.10 no
H1WA O1W H1WC . . . 108.80 no
H1WB O1W H1WC . . . 99.10 no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 P1 O1 U1 . . . 2_645 -20.0(8) no
O3 P1 O1 U1 . . . 2_645 -142.8(6) no
C1 P1 O1 U1 . . . 2_645 102.8(7) no
U1 P1 O1 U1 . . . 2_645 -155.4(8) no
O2 P1 O1 U1 . . . . 135.4(3) no
O3 P1 O1 U1 . . . . 12.6(4) no
C1 P1 O1 U1 . . . . -101.7(4) no
O1 P1 O2 U2 . . . 2_655 -94.1(12) no
O3 P1 O2 U2 . . . 2_655 20.6(13) no
C1 P1 O2 U2 . . . 2_655 143.0(11) no
U1 P1 O2 U2 . . . 2_655 -38.0(15) no
O2 P1 O3 U1 . . . 2_655 85.7(6) no
O1 P1 O3 U1 . . . 2_655 -153.0(5) no
C1 P1 O3 U1 . . . 2_655 -37.5(6) no
U1 P1 O3 U1 . . . 2_655 -140.4(6) no
O2 P1 O3 U1 . . . . -133.8(4) no
O1 P1 O3 U1 . . . . -12.6(4) no
C1 P1 O3 U1 . . . . 103.0(4) no
O8 P2 O6 U1 . . . . 64.9(8) no
O7 P2 O6 U1 . . . . -56.5(8) no
C8 P2 O6 U1 . . . . -176.4(7) no
O8 P2 O7 U2 . . . 1_565 164.8(7) no
O6 P2 O7 U2 . . . 1_565 -72.0(8) no
C8 P2 O7 U2 . . . 1_565 43.0(9) no
O7 P2 O8 U2 . . . . -160.7(8) no
O6 P2 O8 U2 . . . . 77.1(10) no
C8 P2 O8 U2 . . . . -37.9(10) no
O2 P1 C1 C2 . . . . 57.0(8) no
O1 P1 C1 C2 . . . . -67.4(8) no
O3 P1 C1 C2 . . . . -176.9(7) no
U1 P1 C1 C2 . . . . -122.3(7) no
P1 C1 C2 C3 . . . . -74.9(12) no
P1 C1 C2 C7 . . . . 101.2(10) no
C7 C2 C3 C4 . . . . 2.3(17) no
C1 C2 C3 C4 . . . . 178.5(11) no
C2 C3 C4 C5 . . . . -3.4(19) no
C3 C4 C5 C6 . . . . 2.(2) no
C4 C5 C6 C7 . . . . 0.(2) no
C5 C6 C7 C2 . . . . -1.2(18) no
C5 C6 C7 C16 . . . . 172.5(11) no
C3 C2 C7 C6 . . . . 0.0(16) no
C1 C2 C7 C6 . . . . -176.1(11) no
C3 C2 C7 C16 . . . . -172.8(10) no
C1 C2 C7 C16 . . . . 11.0(16) no
O8 P2 C8 C9 . . . . -58.3(10) no
O7 P2 C8 C9 . . . . 62.9(10) no
O6 P2 C8 C9 . . . . -178.2(9) no
P2 C8 C9 C10 . . . . -32.6(15) no
P2 C8 C9 C14 . . . . 148.8(10) no
C14 C9 C10 C11 . . . . 0.9(17) no
C8 C9 C10 C11 . . . . -177.7(11) no
C9 C10 C11 C12 . . . . 1.1(19) no
C10 C11 C12 C13 . . . . -2.(2) no
C11 C12 C13 C14 . . . . 1.(2) no
C12 C13 C14 C9 . . . . 1.(2) no
C12 C13 C14 C15 . . . . -178.2(13) no
C10 C9 C14 C13 . . . . -1.9(18) no
C8 C9 C14 C13 . . . . 176.8(11) no
C10 C9 C14 C15 . . . . 177.2(12) no
C8 C9 C14 C15 . . . . -4.2(19) no
C13 C14 C15 O13 . . . . -150.9(14) no
C9 C14 C15 O13 . . . . 30.(2) no
C13 C14 C15 O14 . . . . 25.4(19) no
C9 C14 C15 O14 . . . . -153.6(13) no
U2 O11 C16 O12 3_666 . . . 18.2(10) no
U2 O11 C16 C7 3_666 . . . -154.8(8) no
U2 O12 C16 O11 3_666 . . . -17.7(10) no
U2 O12 C16 C7 3_666 . . . 155.1(8) no
C6 C7 C16 O11 . . . . 32.4(14) no
C2 C7 C16 O11 . . . . -154.4(10) no
C6 C7 C16 O12 . . . . -140.6(11) no
C2 C7 C16 O12 . . . . 32.7(16) no
C6 C7 C16 U2 . . . 3_666 -48.(2) no
C2 C7 C16 U2 . . . 3_666 125.5(17) no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WA O9 . . . 0.9500 2.0100 2.884(12) 151.60 yes
O1W H1WB O11 . . . 0.9500 2.0100 2.896(12) 154.80 yes
O1W H1WC O7 . . 3_666 0.9500 2.0500 2.979(11) 166.70 yes
O14 H14 O13 . . 3_766 0.8400 1.7700 2.603(12) 170.50 yes
