# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_pu_dtp
_database_code_depnum_ccdc_archive 'CCDC 2421228'
loop_
_audit_author_name
_audit_author_address
'Zhuanling Bai'
;Colorado School of Mines
United States of America
;
_audit_update_record             
;
2025-02-18 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_audit_creation_date             2025-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H29 N30 Na2 O12 Pu, H2 O'
_chemical_formula_sum            'C18 H31 N30 Na2 O13 Pu'
_chemical_formula_weight         1163.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Pu Pu -9.4100 4.3056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5590(5)
_cell_length_b                   14.5429(8)
_cell_length_c                   14.7750(8)
_cell_angle_alpha                88.144(2)
_cell_angle_beta                 74.108(2)
_cell_angle_gamma                79.653(2)
_cell_volume                     1943.02(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_correction_T_min  0.4915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.7599.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23016
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8065
_reflns_number_total             8912
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         4.013
_refine_diff_density_min         -4.797
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         8912
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0176P)²+27.6657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9878(5)
 0.0122(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 H5B-H30
 2.12 with sigma of 0.01
 H11A_$6-H8B
 2.12 with sigma of 0.01
 H8A-H11A_$6
 2.12 with sigma of 0.01
 Pu1-H1A \\sim Pu1-H1B
 with sigma of 0.02
 Na1-H12A \\sim Na1-H12B
 with sigma of 0.02
4. Others
 Fixed Sof: Na2(0.5) Na7(0.5)
5.a Free rotating group:
 O1(H1A,H1B), O5(H5A,H5B), O12(H12A,H12B)
5.b Rotating group:
 O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O11(H11A,H11B), O6(H6A,H6B), O10(H10A,
 H10B), O9(H9A,H9B), O8(H8A,H8B), O13(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), N30(H30), C4(H4), C10(H10), C9(H9), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Pu1 Pu 1.08219(3) 0.48602(2) 0.19546(2) 0.00672(8) Uani 1 1 d D . . . .
O2 O 0.9240(6) 0.5541(4) 0.0943(4) 0.0147(11) Uani 1 1 d . . . . .
H2A H 0.906039 0.509417 0.062627 0.022 Uiso 1 1 d R U . . .
H2B H 0.972410 0.588007 0.050376 0.022 Uiso 1 1 d R U . . .
O3 O 1.3305(6) 0.4694(4) 0.2248(4) 0.0142(11) Uani 1 1 d . . . . .
H3A H 1.337536 0.427930 0.268256 0.021 Uiso 1 1 d R U . . .
H3B H 1.338883 0.521421 0.249300 0.021 Uiso 1 1 d R U . . .
O1 O 1.0819(6) 0.3532(4) 0.3038(4) 0.0153(11) Uani 1 1 d G . . . .
H1A H 1.106189 0.295298 0.284122 0.023 Uiso 1 1 d DG U . . .
H1B H 1.113011 0.353480 0.353829 0.023 Uiso 1 1 d DG U . . .
N3 N 1.2541(7) 0.5640(4) 0.0595(4) 0.0131(13) Uani 1 1 d . . . . .
N13 N 0.6179(8) 0.6511(5) 0.6291(4) 0.0178(14) Uani 1 1 d . . . . .
O5 O 1.1484(7) 0.1804(4) 0.2221(4) 0.0263(14) Uani 1 1 d G . . . .
H5A H 1.094441 0.145956 0.260790 0.039 Uiso 1 1 d G U . . .
H5B H 1.234335 0.144517 0.202438 0.039 Uiso 1 1 d DG U . . .
N19 N 1.2764(7) 0.5342(4) -0.0301(4) 0.0128(13) Uani 1 1 d . . . . .
N5 N 0.8057(7) 0.5264(4) 0.3209(4) 0.0120(12) Uani 1 1 d . . . . .
N2 N 1.0426(7) 0.6663(4) 0.2077(4) 0.0143(13) Uani 1 1 d . . . . .
O4 O 1.2539(6) 0.3590(4) 0.0898(4) 0.0201(12) Uani 1 1 d . . . . .
H4A H 1.207656 0.333425 0.051902 0.030 Uiso 1 1 d R U . . .
H4B H 1.328549 0.381650 0.045920 0.030 Uiso 1 1 d R U . . .
N18 N 1.5346(7) 0.6649(5) 0.1164(5) 0.0187(14) Uani 1 1 d . . . . .
N21 N 1.1636(7) 0.5688(5) 0.3993(4) 0.0150(13) Uani 1 1 d . . . . .
N9 N 0.5280(7) 0.5989(5) 0.4404(4) 0.0157(14) Uani 1 1 d . . . . .
N24 N 0.9900(7) 0.3157(5) 0.0604(5) 0.0162(14) Uani 1 1 d . . . . .
N20 N 1.3866(8) 0.5682(5) -0.0852(5) 0.0200(15) Uani 1 1 d . . . . .
N4 N 0.9456(7) 0.3589(4) 0.1462(4) 0.0139(13) Uani 1 1 d . . . . .
N6 N 1.4421(8) 0.6202(5) -0.0343(5) 0.0194(15) Uani 1 1 d . . . . .
N17 N 1.3303(8) 0.7557(5) 0.2726(5) 0.0197(15) Uani 1 1 d . . . . .
N8 N 0.9481(7) 0.6279(5) 0.4932(4) 0.0149(13) Uani 1 1 d . . . . .
N22 N 0.8486(7) 0.3152(5) 0.2044(5) 0.0209(15) Uani 1 1 d . . . . .
N16 N 1.0370(8) 0.8045(5) 0.2675(5) 0.0195(14) Uani 1 1 d . . . . .
N7 N 1.0955(7) 0.6167(5) 0.4778(4) 0.0167(14) Uani 1 1 d . . . . .
N1 N 1.0602(7) 0.5469(4) 0.3612(4) 0.0126(13) Uani 1 1 d . . . . .
O12 O 0.3631(7) 1.1021(4) 0.6177(4) 0.0312(15) Uani 1 1 d G . . . .
H12A H 0.280376 1.132588 0.653043 0.047 Uiso 1 1 d DG U . . .
H12B H 0.388235 1.138744 0.570591 0.047 Uiso 1 1 d DG U . . .
N15 N 0.8988(8) 0.7933(5) 0.2722(5) 0.0197(15) Uani 1 1 d . . . . .
N25 N 0.7913(8) 0.1590(5) -0.0040(5) 0.0206(15) Uani 1 1 d . . . . .
C12 C 1.3566(9) 0.6169(6) 0.0544(5) 0.0168(16) Uani 1 1 d . . . . .
N26 N 1.0476(8) 0.0499(5) -0.1121(5) 0.0221(15) Uani 1 1 d . . . . .
N29 N 1.3920(8) 0.1317(5) -0.0014(5) 0.0238(16) Uani 1 1 d . . . . .
C8 C 1.2855(8) 0.7119(5) 0.2089(5) 0.0115(14) Uani 1 1 d . . . . .
C11 C 1.3901(8) 0.6656(5) 0.1307(5) 0.0122(14) Uani 1 1 d . . . . .
N12 N 0.5830(8) 0.7339(5) 0.6769(5) 0.0216(15) Uani 1 1 d . . . . .
C6 C 0.6277(8) 0.6748(5) 0.5405(5) 0.0142(15) Uani 1 1 d . . . . .
C1 C 0.9307(8) 0.5835(5) 0.4204(5) 0.0112(14) Uani 1 1 d . . . . .
C7 C 1.1231(9) 0.7259(5) 0.2275(5) 0.0142(15) Uani 1 1 d . . . . .
N23 N 0.8269(8) 0.2428(5) 0.1586(5) 0.0226(16) Uani 1 1 d . . . . .
N14 N 0.9012(7) 0.7114(4) 0.2371(4) 0.0150(13) Uani 1 1 d . . . . .
O11 O 0.6500(8) 0.9839(5) 0.7591(5) 0.0375(17) Uani 1 1 d . . . . .
H11A H 0.669701 1.044193 0.761144 0.056 Uiso 1 1 d R U . . .
H11B H 0.600514 0.975581 0.822113 0.056 Uiso 1 1 d R U . . .
N11 N 0.5714(8) 0.8018(5) 0.6193(5) 0.0238(16) Uani 1 1 d . . . . .
O6 O 1.2418(8) 0.7024(6) 0.5879(5) 0.048(2) Uani 1 1 d . . . . .
H6A H 1.220699 0.728026 0.644076 0.072 Uiso 1 1 d R U . . .
H6B H 1.336178 0.678451 0.575329 0.072 Uiso 1 1 d R U . . .
C3 C 0.6811(8) 0.5156(5) 0.3017(5) 0.0132(15) Uani 1 1 d . . . . .
H3 H 0.687283 0.483644 0.245336 0.016 Uiso 1 1 calc R U . . .
N10 N 0.5977(8) 0.7670(5) 0.5313(5) 0.0219(15) Uani 1 1 d . . . . .
N30 N 1.2438(8) 0.1539(5) 0.0223(5) 0.0233(16) Uani 1 1 d . . . . .
H30 H 1.185233 0.183489 0.073520 0.028 Uiso 1 1 calc DR U . . .
C4 C 0.5425(8) 0.5497(5) 0.3615(5) 0.0144(15) Uani 1 1 d . . . . .
H4 H 0.456576 0.538085 0.346629 0.017 Uiso 1 1 calc R U . . .
N27 N 1.3226(8) 0.0794(5) -0.1160(5) 0.0238(16) Uani 1 1 d . . . . .
C14 C 0.9237(9) 0.1732(6) -0.0001(5) 0.0175(16) Uani 1 1 d . . . . .
C5 C 0.6514(8) 0.6117(5) 0.4594(5) 0.0138(15) Uani 1 1 d . . . . .
N28 N 1.4372(8) 0.0884(5) -0.0840(5) 0.0244(16) Uani 1 1 d . . . . .
C13 C 0.9156(9) 0.2449(6) 0.0716(5) 0.0173(16) Uani 1 1 d . . . . .
C10 C 1.5762(9) 0.7092(6) 0.1798(6) 0.0208(18) Uani 1 1 d . . . . .
H10 H 1.678121 0.709900 0.171426 0.025 Uiso 1 1 calc R U . . .
C9 C 1.4731(10) 0.7540(6) 0.2575(6) 0.0235(18) Uani 1 1 d . . . . .
H9 H 1.506402 0.784677 0.301358 0.028 Uiso 1 1 calc R U . . .
C17 C 1.0538(9) 0.1182(5) -0.0534(5) 0.0170(16) Uani 1 1 d . . . . .
C16 C 0.9151(10) 0.0389(6) -0.1165(5) 0.0200(17) Uani 1 1 d . . . . .
H16 H 0.908465 -0.006922 -0.158853 0.024 Uiso 1 1 calc R U . . .
O10 O 0.7023(9) 0.9920(6) 0.5268(7) 0.061(2) Uani 1 1 d . . . . .
H10A H 0.710874 1.051448 0.521980 0.091 Uiso 1 1 d R U . . .
H10B H 0.682223 0.979362 0.474223 0.091 Uiso 1 1 d R U . . .
O9 O 0.9146(10) 0.8318(7) 0.5460(7) 0.066(3) Uani 1 1 d . . . . .
H9A H 0.879483 0.792046 0.515755 0.098 Uiso 1 1 d R U . . .
H9B H 0.854920 0.887094 0.543550 0.098 Uiso 1 1 d R U . . .
C15 C 0.7852(10) 0.0918(6) -0.0616(6) 0.0236(18) Uani 1 1 d . . . . .
H15 H 0.692177 0.080189 -0.065155 0.028 Uiso 1 1 calc R U . . .
C18 C 1.2047(9) 0.1212(5) -0.0495(6) 0.0190(17) Uani 1 1 d . . . . .
O8 O 1.0859(9) 0.9609(7) 0.3477(8) 0.086(4) Uani 1 1 d . . . . .
H8A H 1.106109 0.938492 0.281073 0.129 Uiso 1 1 d DR U . . .
H8B H 1.130075 1.019072 0.335021 0.129 Uiso 1 1 d DR U . . .
C2 C 0.7954(7) 0.5738(4) 0.4006(4) 0.0041(12) Uiso 1 1 d . . . . .
Na2 Na 0.4854(10) 0.8049(6) 0.8618(5) 0.043(2) Uani 0.5 1 d . . P . .
Na1 Na 0.5050(4) 0.9717(2) 0.6571(3) 0.0292(8) Uani 1 1 d D . . . .
O13 O 0.2982(8) 0.9282(5) 0.7618(5) 0.0334(16) Uani 1 1 d . . . . .
H13A H 0.216768 0.943501 0.739914 0.050 Uiso 1 1 d R U . . .
H13B H 0.307979 0.864853 0.766397 0.050 Uiso 1 1 d R U . . .
O15 O 0.1062(15) 0.8888(11) 0.6641(12) 0.138(6) Uani 1 1 d . . . . .
Na7 Na 1.1964(12) 0.8414(8) 0.4564(8) 0.062(3) Uani 0.5 1 d . . P . .


_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
Pu1 O2 2.470(5) . ?
Pu1 O3 2.496(5) . ?
Pu1 O1 2.468(5) . ?
Pu1 N3 2.596(6) . ?
Pu1 N5 2.756(6) . ?
Pu1 N2 2.586(6) . ?
Pu1 O4 2.498(5) . ?
Pu1 N4 2.670(6) . ?
Pu1 N1 2.572(6) . ?
O2 H2A 0.8804 . ?
O2 H2B 0.8809 . ?
O3 H3A 0.8741 . ?
O3 H3B 0.8750 . ?
O1 H1A 0.8695 . ?
O1 H1B 0.8697 . ?
N3 N19 1.353(8) . ?
N3 C12 1.336(10) . ?
N13 N12 1.356(9) . ?
N13 C6 1.325(10) . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8696 . ?
N19 N20 1.307(9) . ?
N5 C3 1.333(9) . ?
N5 C2 1.355(8) . ?
N2 C7 1.345(10) . ?
N2 N14 1.351(9) . ?
O4 H4A 0.9242 . ?
O4 H4B 0.9249 . ?
N18 C11 1.337(10) . ?
N18 C10 1.336(11) . ?
N21 N7 1.315(8) . ?
N21 N1 1.351(8) . ?
N9 C4 1.348(9) . ?
N9 C5 1.330(10) . ?
N24 N4 1.356(8) . ?
N24 C13 1.335(10) . ?
N20 N6 1.348(9) . ?
N4 N22 1.319(10) . ?
N6 C12 1.345(10) . ?
N17 C8 1.354(9) . ?
N17 C9 1.318(11) . ?
N17 Na7 2.882(13) . ?
N8 N7 1.344(9) . ?
N8 C1 1.335(9) . ?
N22 N23 1.345(9) . ?
N16 N15 1.342(10) . ?
N16 C7 1.331(10) . ?
N1 C1 1.335(9) . ?
O12 H12A 0.8706 . ?
O12 H12B 0.8700 . ?
O12 Na1 2.283(7) . ?
N15 N14 1.308(9) . ?
N25 C14 1.335(10) . ?
N25 C15 1.336(10) . ?
N25 Na2 2.866(11) 2_666 ?
C12 C11 1.485(10) . ?
N26 C17 1.358(10) . ?
N26 C16 1.324(11) . ?
N29 N30 1.343(10) . ?
N29 N28 1.317(10) . ?
N29 Na2 2.883(11) 2_766 ?
C8 C11 1.401(10) . ?
C8 C7 1.478(10) . ?
N12 N11 1.292(10) . ?
N12 Na2 2.801(10) . ?
C6 N10 1.331(10) . ?
C6 C5 1.477(10) . ?
C1 C2 1.433(10) . ?
N23 C13 1.335(10) . ?
O11 H11A 0.9317 . ?
O11 H11B 0.9365 . ?
O11 Na1 2.339(8) . ?
N11 N10 1.352(9) . ?
N11 Na1 2.481(8) . ?
O6 H6A 0.8774 . ?
O6 H6B 0.8773 . ?
O6 Na7 2.818(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(10) . ?
N30 H30 0.8800 . ?
N30 C18 1.343(10) . ?
C4 H4 0.9500 . ?
N27 N28 1.335(10) . ?
N27 C18 1.338(11) . ?
C14 C13 1.487(10) . ?
C14 C17 1.398(11) . ?
C5 C2 1.433(9) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(12) . ?
C9 H9 0.9500 . ?
C17 C18 1.468(12) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(12) . ?
O10 H10A 0.8816 . ?
O10 H10B 0.8818 . ?
O10 Na1 2.351(9) . ?
O10 Na7 2.807(14) 2_776 ?
O9 H9A 0.9032 . ?
O9 H9B 0.9039 . ?
O9 Na7 2.683(14) . ?
C15 H15 0.9500 . ?
O8 H8A 1.0035 . ?
O8 H8B 1.0013 . ?
O8 Na7 2.609(18) . ?
Na2 O13 2.953(12) . ?
Na2 H13B 2.5141 . ?
Na1 O13 2.326(8) . ?
O13 H13A 0.9117 . ?
O13 H13B 0.9114 . ?
O15 Na7 3.018(19) 1_455 ?

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
O2 Pu1 O3 146.02(18) . . ?
O2 Pu1 N3 74.95(19) . . ?
O2 Pu1 N5 77.07(18) . . ?
O2 Pu1 N2 71.03(18) . . ?
O2 Pu1 O4 100.93(18) . . ?
O2 Pu1 N4 68.63(18) . . ?
O2 Pu1 N1 124.90(18) . . ?
O3 Pu1 N3 71.21(19) . . ?
O3 Pu1 N5 129.34(17) . . ?
O3 Pu1 N2 91.88(19) . . ?
O3 Pu1 O4 71.55(18) . . ?
O3 Pu1 N4 130.72(18) . . ?
O3 Pu1 N1 69.05(18) . . ?
O1 Pu1 O2 134.74(18) . . ?
O1 Pu1 O3 77.52(18) . . ?
O1 Pu1 N3 142.40(19) . . ?
O1 Pu1 N5 77.16(18) . . ?
O1 Pu1 N2 137.23(18) . . ?
O1 Pu1 O4 78.59(18) . . ?
O1 Pu1 N4 70.11(18) . . ?
O1 Pu1 N1 70.85(18) . . ?
N3 Pu1 N5 139.61(19) . . ?
N3 Pu1 N4 116.63(19) . . ?
N2 Pu1 N3 65.3(2) . . ?
N2 Pu1 N5 78.44(19) . . ?
N2 Pu1 N4 136.8(2) . . ?
O4 Pu1 N3 72.17(19) . . ?
O4 Pu1 N5 142.26(18) . . ?
O4 Pu1 N2 137.34(19) . . ?
O4 Pu1 N4 66.43(19) . . ?
O4 Pu1 N1 134.1(2) . . ?
N4 Pu1 N5 78.28(19) . . ?
N1 Pu1 N3 114.75(19) . . ?
N1 Pu1 N5 61.41(19) . . ?
N1 Pu1 N2 66.7(2) . . ?
N1 Pu1 N4 128.6(2) . . ?
Pu1 O2 H2A 110.0 . . ?
Pu1 O2 H2B 110.0 . . ?
H2A O2 H2B 104.0 . . ?
Pu1 O3 H3A 109.7 . . ?
Pu1 O3 H3B 109.7 . . ?
H3A O3 H3B 104.3 . . ?
Pu1 O1 H1A 122.6 . . ?
Pu1 O1 H1B 122.6 . . ?
H1A O1 H1B 104.6 . . ?
N19 N3 Pu1 119.0(5) . . ?
C12 N3 Pu1 134.6(5) . . ?
C12 N3 N19 104.8(6) . . ?
C6 N13 N12 104.4(6) . . ?
H5A O5 H5B 104.5 . . ?
N20 N19 N3 109.4(6) . . ?
C3 N5 Pu1 124.2(5) . . ?
C3 N5 C2 118.4(6) . . ?
C2 N5 Pu1 116.6(4) . . ?
C7 N2 Pu1 133.1(5) . . ?
C7 N2 N14 104.8(6) . . ?
N14 N2 Pu1 116.5(5) . . ?
Pu1 O4 H4A 111.9 . . ?
Pu1 O4 H4B 111.8 . . ?
H4A O4 H4B 102.0 . . ?
C10 N18 C11 117.7(7) . . ?
N7 N21 N1 108.3(6) . . ?
C5 N9 C4 117.3(7) . . ?
C13 N24 N4 104.1(6) . . ?
N19 N20 N6 109.9(6) . . ?
N24 N4 Pu1 123.4(5) . . ?
N22 N4 Pu1 125.7(5) . . ?
N22 N4 N24 109.6(6) . . ?
C12 N6 N20 104.5(6) . . ?
C8 N17 Na7 136.6(6) . . ?
C9 N17 C8 117.8(7) . . ?
C9 N17 Na7 105.1(6) . . ?
C1 N8 N7 104.1(6) . . ?
N4 N22 N23 109.3(6) . . ?
C7 N16 N15 105.1(6) . . ?
N21 N7 N8 110.6(6) . . ?
N21 N1 Pu1 130.8(5) . . ?
C1 N1 Pu1 122.5(5) . . ?
C1 N1 N21 105.2(6) . . ?
H12A O12 H12B 104.5 . . ?
Na1 O12 H12A 126.7 . . ?
Na1 O12 H12B 127.5 . . ?
N14 N15 N16 109.9(6) . . ?
C14 N25 C15 118.5(7) . . ?
C14 N25 Na2 128.7(5) . 2_666 ?
C15 N25 Na2 108.1(6) . 2_666 ?
N3 C12 N6 111.4(7) . . ?
N3 C12 C11 129.6(7) . . ?
N6 C12 C11 118.9(7) . . ?
C16 N26 C17 117.4(7) . . ?
N30 N29 Na2 112.2(5) . 2_766 ?
N28 N29 N30 108.6(7) . . ?
N28 N29 Na2 139.2(6) . 2_766 ?
N17 C8 C11 120.0(7) . . ?
N17 C8 C7 113.3(7) . . ?
C11 C8 C7 126.5(7) . . ?
N18 C11 C12 113.0(7) . . ?
N18 C11 C8 121.3(7) . . ?
C8 C11 C12 125.7(7) . . ?
N13 N12 Na2 140.2(5) . . ?
N11 N12 N13 109.6(6) . . ?
N11 N12 Na2 109.3(5) . . ?
N13 C6 N10 111.9(7) . . ?
N13 C6 C5 127.3(7) . . ?
N10 C6 C5 120.4(7) . . ?
N8 C1 N1 111.8(7) . . ?
N8 C1 C2 128.1(6) . . ?
N1 C1 C2 120.1(6) . . ?
N2 C7 C8 127.4(7) . . ?
N16 C7 N2 111.2(7) . . ?
N16 C7 C8 121.4(7) . . ?
C13 N23 N22 104.8(7) . . ?
N15 N14 N2 109.1(6) . . ?
H11A O11 H11B 101.6 . . ?
Na1 O11 H11A 112.0 . . ?
Na1 O11 H11B 112.5 . . ?
N12 N11 N10 109.6(6) . . ?
N12 N11 Na1 127.6(5) . . ?
N10 N11 Na1 122.8(5) . . ?
H6A O6 H6B 104.2 . . ?
Na7 O6 H6A 109.7 . . ?
Na7 O6 H6B 109.6 . . ?
N5 C3 H3 118.9 . . ?
N5 C3 C4 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C6 N10 N11 104.4(7) . . ?
N29 N30 H30 127.6 . . ?
C18 N30 N29 104.9(7) . . ?
C18 N30 H30 127.6 . . ?
N9 C4 C3 121.1(7) . . ?
N9 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
N28 N27 C18 104.1(7) . . ?
N25 C14 C13 113.4(7) . . ?
N25 C14 C17 121.2(7) . . ?
C17 C14 C13 125.2(7) . . ?
N9 C5 C6 114.4(7) . . ?
N9 C5 C2 122.4(6) . . ?
C2 C5 C6 122.9(6) . . ?
N29 N28 N27 110.8(7) . . ?
N24 C13 N23 112.3(7) . . ?
N24 C13 C14 127.3(7) . . ?
N23 C13 C14 120.4(7) . . ?
N18 C10 H10 119.5 . . ?
N18 C10 C9 121.0(7) . . ?
C9 C10 H10 119.5 . . ?
N17 C9 C10 122.2(8) . . ?
N17 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
N26 C17 C14 120.3(8) . . ?
N26 C17 C18 113.1(7) . . ?
C14 C17 C18 126.5(7) . . ?
N26 C16 H16 118.7 . . ?
N26 C16 C15 122.5(7) . . ?
C15 C16 H16 118.7 . . ?
H10A O10 H10B 103.9 . . ?
Na1 O10 H10A 110.0 . . ?
Na1 O10 H10B 110.1 . . ?
Na1 O10 Na7 111.4(4) . 2_776 ?
Na7 O10 H10A 19.7 2_776 . ?
Na7 O10 H10B 119.6 2_776 . ?
H9A O9 H9B 103.1 . . ?
Na7 O9 H9A 110.9 . . ?
Na7 O9 H9B 110.7 . . ?
N25 C15 C16 120.1(8) . . ?
N25 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N30 C18 C17 126.6(7) . . ?
N27 C18 N30 111.7(8) . . ?
N27 C18 C17 121.3(7) . . ?
H8A O8 H8B 98.8 . . ?
Na7 O8 H8A 114.7 . . ?
Na7 O8 H8B 115.1 . . ?
N5 C2 C1 117.4(6) . . ?
N5 C2 C5 118.6(6) . . ?
C1 C2 C5 124.0(6) . . ?
N25 Na2 N29 85.4(3) 2_666 2_766 ?
N25 Na2 O13 78.5(3) 2_666 . ?
N25 Na2 H13B 78.1 2_666 . ?
N29 Na2 O13 124.5(4) 2_766 . ?
N29 Na2 H13B 140.4 2_766 . ?
N12 Na2 N25 136.0(4) . 2_666 ?
N12 Na2 N29 138.6(4) . 2_766 ?
N12 Na2 O13 76.0(3) . . ?
N12 Na2 H13B 67.4 . . ?
O13 Na2 H13B 16.9 . . ?
O12 Na1 O11 120.2(3) . . ?
O12 Na1 N11 139.1(3) . . ?
O12 Na1 O10 90.2(3) . . ?
O12 Na1 O13 91.0(3) . . ?
O11 Na1 N11 100.6(3) . . ?
O11 Na1 O10 90.5(3) . . ?
O10 Na1 N11 87.4(3) . . ?
O13 Na1 O11 100.5(3) . . ?
O13 Na1 N11 82.9(3) . . ?
O13 Na1 O10 166.5(3) . . ?
Na2 O13 H13A 152.6 . . ?
Na2 O13 H13B 53.1 . . ?
Na1 O13 Na2 91.3(3) . . ?
Na1 O13 H13A 111.3 . . ?
Na1 O13 H13B 111.5 . . ?
H13A O13 H13B 102.5 . . ?
N17 Na7 H10A 112.6(13) . 2_776 ?
N17 Na7 O15 165.2(6) . 1_655 ?
O6 Na7 N17 106.5(4) . . ?
O6 Na7 H10A 108.2(9) . 2_776 ?
O6 Na7 O15 59.6(4) . 1_655 ?
O10 Na7 N17 111.5(4) 2_776 . ?
O10 Na7 O6 116.1(5) 2_776 . ?
O10 Na7 H10A 8.6(13) 2_776 2_776 ?
O10 Na7 O15 73.9(4) 2_776 1_655 ?
O9 Na7 N17 120.0(4) . . ?
O9 Na7 O6 80.2(4) . . ?
O9 Na7 O10 118.1(5) . 2_776 ?
O9 Na7 H10A 121.6(18) . 2_776 ?
O9 Na7 O15 65.1(4) . 1_655 ?
O8 Na7 N17 77.6(4) . . ?
O8 Na7 O6 165.3(5) . . ?
O8 Na7 O10 74.0(4) . 2_776 ?
O8 Na7 H10A 82.3(12) . 2_776 ?
O8 Na7 O9 85.5(4) . . ?
O8 Na7 O15 117.1(5) . 1_655 ?
O15 Na7 H10A 70.7(9) 1_655 2_776 ?

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
O2 H2A N19 0.88 2.13 2.861(8) 139.4 2_765 yes
O3 H3A N13 0.87 1.97 2.829(9) 168.5 2_766 yes
O1 H1A O5 0.87 1.86 2.716(8) 169.3 . yes
O4 H4A N24 0.92 2.11 2.851(9) 136.3 . yes
O4 H4B N6 0.92 2.15 2.864(9) 133.6 2_865 yes
O12 H12A N15 0.87 1.92 2.792(9) 176.6 2_676 yes
O12 H12B N10 0.87 2.00 2.853(9) 168.4 2_676 yes
O11 H11A O8 0.93 2.44 2.823(11) 104.9 2_776 yes
O11 H11B N28 0.94 2.26 2.890(10) 124.3 1_466 yes
N30 H30 O5 0.88 2.13 2.858(9) 140.2 . yes
O10 H10A Na7 0.88 2.00 2.807(14) 151.7 2_776 yes
O10 H10B O12 0.88 2.01 2.837(12) 155.4 2_676 yes
O13 H13A O15 0.91 2.00 2.768(16) 140.5 . yes

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
Pu1 N3 N19 N20 -167.6(5) . . . . ?
Pu1 N3 C12 N6 163.9(5) . . . . ?
Pu1 N3 C12 C11 -12.9(13) . . . . ?
Pu1 N5 C3 C4 -170.2(6) . . . . ?
Pu1 N5 C2 C1 -11.1(8) . . . . ?
Pu1 N5 C2 C5 168.4(5) . . . . ?
Pu1 N2 C7 N16 -151.3(6) . . . . ?
Pu1 N2 C7 C8 29.3(11) . . . . ?
Pu1 N2 N14 N15 157.1(5) . . . . ?
Pu1 N4 N22 N23 -166.9(5) . . . . ?
Pu1 N1 C1 N8 -166.7(5) . . . . ?
Pu1 N1 C1 C2 12.1(9) . . . . ?
N3 N19 N20 N6 0.9(8) . . . . ?
N3 C12 C11 N18 143.3(8) . . . . ?
N3 C12 C11 C8 -39.3(13) . . . . ?
N13 N12 N11 N10 0.1(10) . . . . ?
N13 N12 N11 Na1 178.5(5) . . . . ?
N13 C6 N10 N11 1.4(9) . . . . ?
N13 C6 C5 N9 94.3(10) . . . . ?
N13 C6 C5 C2 -91.0(10) . . . . ?
N19 N3 C12 N6 -0.7(9) . . . . ?
N19 N3 C12 C11 -177.5(8) . . . . ?
N19 N20 N6 C12 -1.2(9) . . . . ?
N5 C3 C4 N9 2.8(12) . . . . ?
N18 C10 C9 N17 -0.3(13) . . . . ?
N21 N1 C1 N8 0.6(9) . . . . ?
N21 N1 C1 C2 179.4(6) . . . . ?
N9 C5 C2 N5 2.6(11) . . . . ?
N9 C5 C2 C1 -177.9(7) . . . . ?
N24 N4 N22 N23 -0.1(8) . . . . ?
N20 N6 C12 N3 1.2(9) . . . . ?
N20 N6 C12 C11 178.4(7) . . . . ?
N4 N24 C13 N23 0.8(9) . . . . ?
N4 N24 C13 C14 -178.9(7) . . . . ?
N4 N22 N23 C13 0.5(9) . . . . ?
N6 C12 C11 N18 -33.3(10) . . . . ?
N6 C12 C11 C8 144.1(8) . . . . ?
N17 C8 C11 N18 -1.2(11) . . . . ?
N17 C8 C11 C12 -178.4(7) . . . . ?
N17 C8 C7 N2 -149.0(8) . . . . ?
N17 C8 C7 N16 31.7(10) . . . . ?
N8 C1 C2 N5 178.9(7) . . . . ?
N8 C1 C2 C5 -0.6(12) . . . . ?
N22 N23 C13 N24 -0.8(9) . . . . ?
N22 N23 C13 C14 178.9(7) . . . . ?
N16 N15 N14 N2 -0.3(9) . . . . ?
N7 N21 N1 Pu1 165.7(5) . . . . ?
N7 N21 N1 C1 -0.1(8) . . . . ?
N7 N8 C1 N1 -0.8(9) . . . . ?
N7 N8 C1 C2 -179.5(7) . . . . ?
N1 N21 N7 N8 -0.3(9) . . . . ?
N1 C1 C2 N5 0.3(10) . . . . ?
N1 C1 C2 C5 -179.2(7) . . . . ?
N15 N16 C7 N2 -0.3(9) . . . . ?
N15 N16 C7 C8 179.2(7) . . . . ?
N25 C14 C13 N24 -133.2(9) . . . . ?
N25 C14 C13 N23 47.1(11) . . . . ?
N25 C14 C17 N26 1.3(12) . . . . ?
N25 C14 C17 C18 -174.4(8) . . . . ?
C12 N3 N19 N20 -0.1(8) . . . . ?
N26 C17 C18 N30 -154.1(8) . . . . ?
N26 C17 C18 N27 17.6(11) . . . . ?
N26 C16 C15 N25 2.4(14) . . . . ?
N29 N30 C18 N27 0.2(10) . . . . ?
N29 N30 C18 C17 172.6(8) . . . . ?
C8 N17 C9 C10 -0.3(12) . . . . ?
C11 N18 C10 C9 0.1(12) . . . . ?
C11 C8 C7 N2 36.1(12) . . . . ?
C11 C8 C7 N16 -143.3(8) . . . . ?
N12 N13 C6 N10 -1.4(9) . . . . ?
N12 N13 C6 C5 -174.7(7) . . . . ?
N12 N11 N10 C6 -0.9(9) . . . . ?
C6 N13 N12 N11 0.7(9) . . . . ?
C6 N13 N12 Na2 167.9(7) . . . . ?
C6 C5 C2 N5 -171.6(7) . . . . ?
C6 C5 C2 C1 7.9(12) . . . . ?
C1 N8 N7 N21 0.7(9) . . . . ?
C7 N2 N14 N15 0.1(8) . . . . ?
C7 N16 N15 N14 0.3(9) . . . . ?
C7 C8 C11 N18 173.4(7) . . . . ?
C7 C8 C11 C12 -3.8(12) . . . . ?
N14 N2 C7 N16 0.1(8) . . . . ?
N14 N2 C7 C8 -179.3(7) . . . . ?
C3 N5 C2 C1 179.2(7) . . . . ?
C3 N5 C2 C5 -1.3(10) . . . . ?
N10 C6 C5 N9 -78.5(10) . . . . ?
N10 C6 C5 C2 96.2(10) . . . . ?
N30 N29 N28 N27 -1.0(10) . . . . ?
C4 N9 C5 C6 173.5(7) . . . . ?
C4 N9 C5 C2 -1.2(11) . . . . ?
C14 N25 C15 C16 -0.5(13) . . . . ?
C14 C17 C18 N30 21.9(14) . . . . ?
C14 C17 C18 N27 -166.4(8) . . . . ?
C5 N9 C4 C3 -1.4(11) . . . . ?
C5 C6 N10 N11 175.3(7) . . . . ?
N28 N29 N30 C18 0.5(9) . . . . ?
N28 N27 C18 N30 -0.8(10) . . . . ?
N28 N27 C18 C17 -173.7(7) . . . . ?
C13 N24 N4 Pu1 166.8(5) . . . . ?
C13 N24 N4 N22 -0.4(8) . . . . ?
C13 C14 C17 N26 175.2(8) . . . . ?
C13 C14 C17 C18 -0.5(13) . . . . ?
C10 N18 C11 C12 178.2(7) . . . . ?
C10 N18 C11 C8 0.7(11) . . . . ?
C9 N17 C8 C11 1.0(11) . . . . ?
C9 N17 C8 C7 -174.3(7) . . . . ?
C17 N26 C16 C15 -2.3(12) . . . . ?
C17 C14 C13 N24 52.5(13) . . . . ?
C17 C14 C13 N23 -127.2(9) . . . . ?
C16 N26 C17 C14 0.4(12) . . . . ?
C16 N26 C17 C18 176.7(7) . . . . ?
C15 N25 C14 C13 -175.8(7) . . . . ?
C15 N25 C14 C17 -1.3(12) . . . . ?
C18 N27 N28 N29 1.1(9) . . . . ?
C2 N5 C3 C4 -1.3(11) . . . . ?
Na2 N25 C14 C13 -23.0(10) 2_666 . . . ?
Na2 N25 C14 C17 151.5(6) 2_666 . . . ?
Na2 N25 C15 C16 -158.5(7) 2_666 . . . ?
Na2 N29 N30 C18 179.2(5) 2_766 . . . ?
Na2 N29 N28 N27 -179.2(7) 2_766 . . . ?
Na2 N12 N11 N10 -171.2(6) . . . . ?
Na2 N12 N11 Na1 7.2(8) . . . . ?
Na1 N11 N10 C6 -179.4(5) . . . . ?
Na7 N17 C8 C11 -170.1(6) . . . . ?
Na7 N17 C8 C7 14.6(11) . . . . ?
Na7 N17 C9 C10 173.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9878(5)
2 0.0122(5)
_vrf_PLAT201_pu_dtp              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: This alert is because the 
disorder of the dtp ligand.
;
_vrf_PLAT306_pu_dtp              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O15 Check 
RESPONSE: This alert is because O15 is a 
disordered noncoordinated solvent.
;
_vrf_PLAT420_pu_dtp              
;
PROBLEM: D-H Bond Without Acceptor  O10      --H10A     .     Please Check 
RESPONSE: This alert is due to 
disordered noncoordinated solvent.
;
