# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_U-Cbdcp_before_radiation
_database_code_depnum_ccdc_archive 'CCDC 2141552'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H19 N2 O15 U, H2 O (+ 3 H2 O)'
_chemical_formula_sum            'C30 H21 N2 O16 U (+ H6 O3)'
_chemical_formula_weight         957.57
_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'
O O 0.0106 0.0060 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0892(6)
_cell_length_b                   23.3482(17)
_cell_length_c                   19.1156(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.277(3)
_cell_angle_gamma                90
_cell_volume                     3595.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0934 before and 0.0800 after correction.
The Ratio of minimum to maximum transmission is 0.7795.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            greenish-yellow
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6159
_reflns_number_total             8315
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9), O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C26(H26), C21(H21), C20(H20), C18(H18), C10(H10), C9(H9A),
  C8(H8), C7(H7), C6(H6), C5(H5), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
U1 U 1.08941(2) 0.67175(2) 0.41726(2) 0.03269(7) Uani 1 1 d . . . . .
O15 O 1.0809(4) 0.58735(13) 0.48237(16) 0.0452(8) Uani 1 1 d . . . . .
O14 O 0.7742(4) 0.90828(13) 0.71701(17) 0.0435(8) Uani 1 1 d . . . . .
O13 O 1.2707(4) 0.69180(15) 0.46920(18) 0.0475(8) Uani 1 1 d . . . . .
O12 O 0.9098(4) 0.64928(15) 0.36601(17) 0.0478(9) Uani 1 1 d . . . . .
O11 O 0.6700(5) 0.77734(14) 0.81544(19) 0.0563(10) Uani 1 1 d . . . . .
O10 O 0.9435(4) 0.70997(14) 0.50628(17) 0.0446(8) Uani 1 1 d . . . . .
O9 O 1.2613(5) 0.60965(14) 0.35435(17) 0.0453(9) Uani 1 1 d G . . . .
H9 H 1.287481 0.604434 0.312763 0.068 Uiso 1 1 d G U . . .
O8 O 1.3627(4) 0.44794(16) 0.7503(2) 0.0565(10) Uani 1 1 d . . . . .
N2 N 0.8562(4) 0.52230(14) 0.64790(19) 0.0331(8) Uani 1 1 d . . . . .
O31 O 0.5416(5) 0.72655(13) 0.88951(19) 0.0525(9) Uani 1 1 d . . . . .
N1 N 0.4836(5) 0.78848(17) 0.6073(2) 0.0389(9) Uani 1 1 d . . . . .
O7 O 0.9930(4) 0.88370(16) 0.6610(2) 0.0596(11) Uani 1 1 d . . . . .
O6 O 1.1322(5) 0.42910(17) 0.8006(2) 0.0654(11) Uani 1 1 d . . . . .
O5 O 0.7096(6) 0.65922(17) 0.5071(3) 0.0759(14) Uani 1 1 d . . . . .
C30 C 1.0963(6) 0.53489(18) 0.5872(2) 0.0332(10) Uani 1 1 d . . . . .
O4 O 1.3255(5) 0.5512(2) 0.5237(2) 0.0839(15) Uani 1 1 d . . . . .
C29 C 0.9461(6) 0.49388(17) 0.6993(2) 0.0343(10) Uani 1 1 d . . . . .
H29 H 0.894660 0.480756 0.737845 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9303(6) 0.54289(19) 0.5927(2) 0.0355(11) Uani 1 1 d . . . . .
H28 H 0.867338 0.562922 0.557615 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6574(6) 0.58434(18) 0.7021(2) 0.0368(11) Uani 1 1 d . . . . .
C26 C 0.8160(6) 0.79235(19) 0.5938(2) 0.0360(10) Uani 1 1 d . . . . .
H26 H 0.928663 0.794281 0.587868 0.043 Uiso 1 1 calc R U . . .
C25 C 1.1129(6) 0.48383(18) 0.6962(2) 0.0340(10) Uani 1 1 d . . . . .
C24 C 0.6280(7) 0.67856(18) 0.7885(3) 0.0427(12) Uani 1 1 d . . . . .
C23 C 0.7201(6) 0.7494(2) 0.5613(2) 0.0387(11) Uani 1 1 d . . . . .
C22 C 0.7452(6) 0.83261(18) 0.6352(3) 0.0350(10) Uani 1 1 d . . . . .
C21 C 0.5760(6) 0.82947(19) 0.6411(3) 0.0398(11) Uani 1 1 d . . . . .
H21 H 0.525908 0.855992 0.668676 0.048 Uiso 1 1 calc R U . . .
C20 C 1.1880(6) 0.50399(17) 0.6395(2) 0.0345(10) Uani 1 1 d . . . . .
H20 H 1.300140 0.496987 0.636133 0.041 Uiso 1 1 calc R U . . .
C19 C 1.1770(7) 0.5601(2) 0.5263(3) 0.0452(12) Uani 1 1 d . . . . .
C18 C 0.5539(6) 0.7485(2) 0.5685(3) 0.0453(12) Uani 1 1 d . . . . .
H18 H 0.488164 0.719939 0.546392 0.054 Uiso 1 1 calc R U . . .
C17 C 0.6774(6) 0.53380(19) 0.6552(3) 0.0389(11) Uani 1 1 d . . . . .
H17A H 0.627396 0.500316 0.674705 0.047 Uiso 1 1 calc R U . . .
H17B H 0.620159 0.541159 0.609249 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6120(7) 0.7299(2) 0.8337(3) 0.0471(13) Uani 1 1 d . . . . .
C15 C 0.8444(6) 0.8791(2) 0.6748(2) 0.0388(11) Uani 1 1 d . . . . .
C14 C 1.2063(6) 0.4503(2) 0.7538(3) 0.0420(12) Uani 1 1 d . . . . .
C13 C 0.7948(7) 0.7021(2) 0.5204(3) 0.0469(13) Uani 1 1 d . . . . .
C12 C 0.2513(6) 0.7499(2) 0.6706(3) 0.0445(12) Uani 1 1 d . . . . .
C11 C 0.1492(8) 0.6817(3) 0.7780(3) 0.0627(16) Uani 1 1 d . . . . .
C10 C 0.5631(7) 0.6263(2) 0.8049(3) 0.0569(16) Uani 1 1 d . . . . .
H10 H 0.507044 0.622498 0.844981 0.068 Uiso 1 1 calc R U . . .
C9 C 0.5805(7) 0.5794(2) 0.7623(3) 0.0532(14) Uani 1 1 d . . . . .
H9A H 0.539186 0.544065 0.774789 0.064 Uiso 1 1 calc R U . . .
C8 C 0.7239(8) 0.6376(2) 0.6862(3) 0.0589(16) Uani 1 1 d . . . . .
H8 H 0.778015 0.641904 0.645624 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2270(8) 0.6919(2) 0.6594(3) 0.0609(16) Uani 1 1 d . . . . .
H7 H 0.242212 0.675658 0.616021 0.073 Uiso 1 1 calc R U . . .
C6 C 0.1729(8) 0.7396(3) 0.7880(3) 0.0683(17) Uani 1 1 d . . . . .
H6 H 0.153908 0.756034 0.830804 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2244(7) 0.7734(2) 0.7352(3) 0.0547(14) Uani 1 1 d . . . . .
H5 H 0.241377 0.812398 0.742879 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2983(6) 0.7875(2) 0.6126(3) 0.0492(13) Uani 1 1 d . . . . .
H4A H 0.260250 0.826198 0.620452 0.059 Uiso 1 1 calc R U . . .
H4B H 0.242935 0.774121 0.568499 0.059 Uiso 1 1 calc R U . . .
C3 C 0.1792(9) 0.6579(3) 0.7143(4) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.167305 0.618619 0.707815 0.088 Uiso 1 1 calc R U . . .
C2 C 0.7094(8) 0.6834(2) 0.7301(3) 0.0562(16) Uani 1 1 d . . . . .
H2 H 0.756459 0.718350 0.719590 0.067 Uiso 1 1 calc R U . . .
O3 O 0.0570(10) 0.6692(2) 0.8907(3) 0.127(3) Uani 1 1 d . . . . .
O2 O 0.0745(9) 0.5923(3) 0.8238(3) 0.129(2) Uani 1 1 d . . . . .
C1 C 0.0916(10) 0.6437(4) 0.8322(4) 0.088(2) Uani 1 1 d . . . . .
O1 O 1.5421(5) 0.58028(18) 0.4230(2) 0.0609(10) Uani 1 1 d G . . . .
H1A H 1.517336 0.569288 0.463082 0.091 Uiso 1 1 d G U . . .
H1B H 1.453658 0.595667 0.404177 0.091 Uiso 1 1 d G 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 O15 2.335(3) . ?
U1 O13 1.757(3) . ?
U1 O12 1.756(3) . ?
U1 O11 2.421(3) 4_675 ?
U1 O10 2.336(3) . ?
U1 O9 2.406(3) . ?
U1 O31 2.456(3) 4_675 ?
U1 C16 2.814(5) 4_675 ?
O15 C19 1.262(6) . ?
O14 C15 1.235(5) . ?
O11 C16 1.265(6) . ?
O10 C13 1.270(6) . ?
O9 H9 0.8502 . ?
O8 C14 1.274(6) . ?
N2 C29 1.343(5) . ?
N2 C28 1.350(5) . ?
N2 C17 1.490(6) . ?
O31 C16 1.257(6) . ?
N1 C21 1.343(6) . ?
N1 C18 1.350(6) . ?
N1 C4 1.512(6) . ?
O7 C15 1.259(6) . ?
O6 C14 1.228(5) . ?
O5 C13 1.228(6) . ?
C30 C28 1.369(6) . ?
C30 C20 1.391(6) . ?
C30 C19 1.507(6) . ?
O4 C19 1.225(6) . ?
C29 H29 0.9300 . ?
C29 C25 1.376(6) . ?
C28 H28 0.9300 . ?
C27 C17 1.499(6) . ?
C27 C9 1.363(7) . ?
C27 C8 1.398(6) . ?
C26 H26 0.9300 . ?
C26 C23 1.379(6) . ?
C26 C22 1.387(6) . ?
C25 C20 1.372(6) . ?
C25 C14 1.497(6) . ?
C24 C16 1.490(7) . ?
C24 C10 1.377(7) . ?
C24 C2 1.352(7) . ?
C23 C18 1.364(6) . ?
C23 C13 1.512(6) . ?
C22 C21 1.386(7) . ?
C22 C15 1.510(6) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C12 C7 1.384(7) . ?
C12 C5 1.386(7) . ?
C12 C4 1.490(7) . ?
C11 C6 1.377(8) . ?
C11 C3 1.379(9) . ?
C11 C1 1.471(10) . ?
C10 H10 0.9300 . ?
C10 C9 1.378(7) . ?
C9 H9A 0.9300 . ?
C8 H8 0.9300 . ?
C8 C2 1.372(7) . ?
C7 H7 0.9300 . ?
C7 C3 1.398(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.376(8) . ?
C5 H5 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
O3 C1 1.320(9) . ?
O2 C1 1.217(8) . ?
O1 H1A 0.8498 . ?
O1 H1B 0.8500 . ?

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
O15 U1 O11 150.03(11) . 4_675 ?
O15 U1 O10 83.83(12) . . ?
O15 U1 O9 78.73(11) . . ?
O15 U1 O31 156.81(11) . 4_675 ?
O15 U1 C16 176.64(14) . 4_675 ?
O13 U1 O15 89.29(15) . . ?
O13 U1 O11 92.92(15) . 4_675 ?
O13 U1 O10 86.44(14) . . ?
O13 U1 O9 87.28(14) . . ?
O13 U1 O31 88.35(15) . 4_675 ?
O13 U1 C16 90.50(16) . 4_675 ?
O12 U1 O15 88.96(14) . . ?
O12 U1 O13 178.07(15) . . ?
O12 U1 O11 88.18(15) . 4_675 ?
O12 U1 O10 94.18(15) . . ?
O12 U1 O9 91.58(15) . . ?
O12 U1 O31 93.57(15) . 4_675 ?
O12 U1 C16 91.19(16) . 4_675 ?
O11 U1 O31 53.16(11) 4_675 4_675 ?
O11 U1 C16 26.65(13) 4_675 4_675 ?
O10 U1 O11 126.14(12) . 4_675 ?
O10 U1 O9 161.52(12) . . ?
O10 U1 O31 73.01(12) . 4_675 ?
O10 U1 C16 99.51(14) . 4_675 ?
O9 U1 O11 71.53(11) . 4_675 ?
O9 U1 O31 124.16(11) . 4_675 ?
O9 U1 C16 97.91(13) . 4_675 ?
O31 U1 C16 26.51(12) 4_675 4_675 ?
C19 O15 U1 137.1(3) . . ?
C16 O11 U1 94.3(3) . 4_576 ?
C13 O10 U1 130.6(3) . . ?
U1 O9 H9 139.4 . . ?
C29 N2 C28 119.9(4) . . ?
C29 N2 C17 119.0(4) . . ?
C28 N2 C17 120.9(4) . . ?
C16 O31 U1 92.8(3) . 4_576 ?
C21 N1 C18 120.9(4) . . ?
C21 N1 C4 119.3(4) . . ?
C18 N1 C4 119.8(4) . . ?
C28 C30 C20 118.5(4) . . ?
C28 C30 C19 120.3(4) . . ?
C20 C30 C19 121.2(4) . . ?
N2 C29 H29 119.4 . . ?
N2 C29 C25 121.2(4) . . ?
C25 C29 H29 119.4 . . ?
N2 C28 C30 121.4(4) . . ?
N2 C28 H28 119.3 . . ?
C30 C28 H28 119.3 . . ?
C9 C27 C17 121.4(4) . . ?
C9 C27 C8 118.2(4) . . ?
C8 C27 C17 120.3(4) . . ?
C23 C26 H26 119.8 . . ?
C23 C26 C22 120.4(4) . . ?
C22 C26 H26 119.8 . . ?
C29 C25 C14 119.1(4) . . ?
C20 C25 C29 118.9(4) . . ?
C20 C25 C14 121.9(4) . . ?
C10 C24 C16 121.7(5) . . ?
C2 C24 C16 119.1(4) . . ?
C2 C24 C10 119.2(5) . . ?
C26 C23 C13 122.0(4) . . ?
C18 C23 C26 119.0(4) . . ?
C18 C23 C13 119.0(4) . . ?
C26 C22 C15 123.0(4) . . ?
C21 C22 C26 118.2(4) . . ?
C21 C22 C15 118.8(4) . . ?
N1 C21 C22 120.6(4) . . ?
N1 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C30 C20 H20 120.0 . . ?
C25 C20 C30 120.0(4) . . ?
C25 C20 H20 120.0 . . ?
O15 C19 C30 115.2(5) . . ?
O4 C19 O15 127.3(5) . . ?
O4 C19 C30 117.5(5) . . ?
N1 C18 C23 120.9(4) . . ?
N1 C18 H18 119.6 . . ?
C23 C18 H18 119.6 . . ?
N2 C17 C27 110.9(4) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
C27 C17 H17A 109.5 . . ?
C27 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
O11 C16 U1 59.1(3) . 4_576 ?
O11 C16 C24 119.4(5) . . ?
O31 C16 U1 60.7(2) . 4_576 ?
O31 C16 O11 119.8(5) . . ?
O31 C16 C24 120.9(5) . . ?
C24 C16 U1 178.4(4) . 4_576 ?
O14 C15 O7 126.5(4) . . ?
O14 C15 C22 118.0(4) . . ?
O7 C15 C22 115.5(4) . . ?
O8 C14 C25 114.9(4) . . ?
O6 C14 O8 125.0(5) . . ?
O6 C14 C25 120.0(5) . . ?
O10 C13 C23 115.8(4) . . ?
O5 C13 O10 126.8(5) . . ?
O5 C13 C23 117.3(5) . . ?
C7 C12 C5 119.6(5) . . ?
C7 C12 C4 120.3(5) . . ?
C5 C12 C4 120.0(5) . . ?
C6 C11 C3 118.9(6) . . ?
C6 C11 C1 123.0(6) . . ?
C3 C11 C1 118.1(6) . . ?
C24 C10 H10 119.7 . . ?
C24 C10 C9 120.5(5) . . ?
C9 C10 H10 119.7 . . ?
C27 C9 C10 120.8(5) . . ?
C27 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C27 C8 H8 119.9 . . ?
C2 C8 C27 120.2(5) . . ?
C2 C8 H8 119.9 . . ?
C12 C7 H7 120.5 . . ?
C12 C7 C3 119.0(5) . . ?
C3 C7 H7 120.5 . . ?
C11 C6 H6 119.7 . . ?
C5 C6 C11 120.7(6) . . ?
C5 C6 H6 119.7 . . ?
C12 C5 H5 119.7 . . ?
C6 C5 C12 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C12 C4 N1 112.4(4) . . ?
C12 C4 H4A 109.1 . . ?
C12 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C11 C3 C7 121.2(6) . . ?
C11 C3 H3 119.4 . . ?
C7 C3 H3 119.4 . . ?
C24 C2 C8 121.0(5) . . ?
C24 C2 H2 119.5 . . ?
C8 C2 H2 119.5 . . ?
O3 C1 C11 115.5(7) . . ?
O2 C1 C11 122.8(8) . . ?
O2 C1 O3 121.7(8) . . ?
H1A O1 H1B 104.5 . . ?

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
U1 O15 C19 C30 139.1(4) . . . . ?
U1 O15 C19 O4 -42.5(9) . . . . ?
U1 O11 C16 O31 0.8(6) 4_576 . . . ?
U1 O11 C16 C24 -179.4(4) 4_576 . . . ?
U1 O10 C13 O5 27.3(9) . . . . ?
U1 O10 C13 C23 -156.3(3) . . . . ?
U1 O31 C16 O11 -0.8(6) 4_576 . . . ?
U1 O31 C16 C24 179.4(5) 4_576 . . . ?
N2 C29 C25 C20 0.8(7) . . . . ?
N2 C29 C25 C14 -178.1(4) . . . . ?
C29 N2 C28 C30 0.8(6) . . . . ?
C29 N2 C17 C27 80.1(5) . . . . ?
C29 C25 C20 C30 1.1(7) . . . . ?
C29 C25 C14 O8 -173.3(4) . . . . ?
C29 C25 C14 O6 4.7(7) . . . . ?
C28 N2 C29 C25 -1.8(6) . . . . ?
C28 N2 C17 C27 -96.0(5) . . . . ?
C28 C30 C20 C25 -2.0(7) . . . . ?
C28 C30 C19 O15 -0.9(7) . . . . ?
C28 C30 C19 O4 -179.4(5) . . . . ?
C27 C8 C2 C24 -1.6(10) . . . . ?
C26 C23 C18 N1 -0.6(8) . . . . ?
C26 C23 C13 O10 -13.1(7) . . . . ?
C26 C23 C13 O5 163.7(5) . . . . ?
C26 C22 C21 N1 -0.1(7) . . . . ?
C26 C22 C15 O14 -171.1(4) . . . . ?
C26 C22 C15 O7 8.6(7) . . . . ?
C24 C10 C9 C27 -2.1(9) . . . . ?
C23 C26 C22 C21 -2.0(7) . . . . ?
C23 C26 C22 C15 177.3(4) . . . . ?
C22 C26 C23 C18 2.4(7) . . . . ?
C22 C26 C23 C13 -175.1(5) . . . . ?
C21 N1 C18 C23 -1.5(8) . . . . ?
C21 N1 C4 C12 -93.2(5) . . . . ?
C21 C22 C15 O14 8.1(7) . . . . ?
C21 C22 C15 O7 -172.2(5) . . . . ?
C20 C30 C28 N2 1.1(7) . . . . ?
C20 C30 C19 O15 -179.8(4) . . . . ?
C20 C30 C19 O4 1.7(7) . . . . ?
C20 C25 C14 O8 7.9(7) . . . . ?
C20 C25 C14 O6 -174.1(5) . . . . ?
C19 C30 C28 N2 -177.9(4) . . . . ?
C19 C30 C20 C25 176.9(4) . . . . ?
C18 N1 C21 C22 1.9(7) . . . . ?
C18 N1 C4 C12 87.2(5) . . . . ?
C18 C23 C13 O10 169.5(5) . . . . ?
C18 C23 C13 O5 -13.8(8) . . . . ?
C17 N2 C29 C25 -177.9(4) . . . . ?
C17 N2 C28 C30 176.8(4) . . . . ?
C17 C27 C9 C10 180.0(5) . . . . ?
C17 C27 C8 C2 -178.2(5) . . . . ?
C16 C24 C10 C9 -179.6(5) . . . . ?
C16 C24 C2 C8 -178.6(6) . . . . ?
C15 C22 C21 N1 -179.4(4) . . . . ?
C14 C25 C20 C30 180.0(4) . . . . ?
C13 C23 C18 N1 176.9(5) . . . . ?
C12 C7 C3 C11 2.8(10) . . . . ?
C11 C6 C5 C12 0.9(10) . . . . ?
C10 C24 C16 O11 -178.2(6) . . . . ?
C10 C24 C16 O31 1.7(9) . . . . ?
C10 C24 C2 C8 2.0(10) . . . . ?
C9 C27 C17 N2 -120.2(5) . . . . ?
C9 C27 C8 C2 -0.7(9) . . . . ?
C8 C27 C17 N2 57.3(6) . . . . ?
C8 C27 C9 C10 2.5(9) . . . . ?
C7 C12 C5 C6 -0.4(9) . . . . ?
C7 C12 C4 N1 -85.7(6) . . . . ?
C6 C11 C3 C7 -2.3(11) . . . . ?
C6 C11 C1 O3 2.7(11) . . . . ?
C6 C11 C1 O2 -178.3(8) . . . . ?
C5 C12 C7 C3 -1.4(9) . . . . ?
C5 C12 C4 N1 97.3(6) . . . . ?
C4 N1 C21 C22 -177.8(4) . . . . ?
C4 N1 C18 C23 178.1(5) . . . . ?
C4 C12 C7 C3 -178.5(6) . . . . ?
C4 C12 C5 C6 176.7(5) . . . . ?
C3 C11 C6 C5 0.5(10) . . . . ?
C3 C11 C1 O3 -176.7(7) . . . . ?
C3 C11 C1 O2 2.3(12) . . . . ?
C2 C24 C16 O11 2.4(8) . . . . ?
C2 C24 C16 O31 -177.8(6) . . . . ?
C2 C24 C10 C9 -0.2(9) . . . . ?
C1 C11 C6 C5 -178.9(7) . . . . ?
C1 C11 C3 C7 177.1(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.930 0.000 0.500 315.7 81.8 ?
2 -0.355 0.500 0.000 315.7 81.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_U-Cbdcp_after_radiation
_database_code_depnum_ccdc_archive 'CCDC 2141553'
loop_
_audit_author_name
_audit_author_address
'Huangjie Lu'
;Shanghai Institute of Applied Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-04-18 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2022-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H19 N2 O15 U, H2 O (+ 3 H2 O)'
_chemical_formula_sum            'C30 H21 N2 O16 U (+ H6 O3)'
_chemical_formula_weight         957.57
_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'
O O 0.0106 0.0060 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.0842(2)
_cell_length_b                   23.3422(5)
_cell_length_c                   19.1627(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.2160(10)
_cell_angle_gamma                90
_cell_volume                     3601.09(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.578
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0972 before and 0.0781 after correction.
The Ratio of minimum to maximum transmission is 0.6756.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            greenish-yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53416
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_min         2.045
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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                6230
_reflns_number_total             8299
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O9(H9), O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C26(H26), C21(H21), C20(H20), C18(H18), C10(H10), C9(H9A),
  C8(H8), C7(H7), C6(H6), C5(H5), C3(H3), C2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
U1 U 1.08958(2) 0.67194(2) 0.41738(2) 0.03349(7) Uani 1 1 d . . . . .
O15 O 1.0808(4) 0.58771(12) 0.48264(15) 0.0452(8) Uani 1 1 d . . . . .
O14 O 0.7748(4) 0.90817(13) 0.71758(16) 0.0459(8) Uani 1 1 d . . . . .
O13 O 1.2711(4) 0.69203(14) 0.46881(17) 0.0474(8) Uani 1 1 d . . . . .
O12 O 0.9093(4) 0.64971(14) 0.36637(16) 0.0474(8) Uani 1 1 d . . . . .
O11 O 0.6696(5) 0.77705(13) 0.81534(17) 0.0551(9) Uani 1 1 d . . . . .
O10 O 0.9429(4) 0.71056(13) 0.50607(16) 0.0471(8) Uani 1 1 d . . . . .
O9 O 1.2617(4) 0.60990(13) 0.35452(16) 0.0465(8) Uani 1 1 d G . . . .
H9 H 1.282500 0.604521 0.312208 0.070 Uiso 1 1 d G U . . .
O8 O 1.3623(4) 0.44782(14) 0.74971(18) 0.0565(9) Uani 1 1 d . . . . .
N2 N 0.8559(4) 0.52234(13) 0.64711(18) 0.0341(8) Uani 1 1 d . . . . .
O31 O 0.5409(5) 0.72638(13) 0.88936(18) 0.0545(9) Uani 1 1 d . . . . .
N1 N 0.4834(4) 0.78869(16) 0.60753(19) 0.0409(9) Uani 1 1 d . . . . .
O7 O 0.9924(4) 0.88388(15) 0.66142(19) 0.0612(10) Uani 1 1 d . . . . .
O6 O 1.1318(4) 0.42923(16) 0.79997(19) 0.0651(11) Uani 1 1 d . . . . .
O5 O 0.7108(5) 0.65942(16) 0.5073(3) 0.0788(13) Uani 1 1 d . . . . .
C30 C 1.0959(5) 0.53493(16) 0.5870(2) 0.0351(10) Uani 1 1 d . . . . .
O4 O 1.3260(5) 0.5512(2) 0.5236(2) 0.0873(15) Uani 1 1 d . . . . .
C29 C 0.9452(5) 0.49353(16) 0.6991(2) 0.0357(10) Uani 1 1 d . . . . .
H29 H 0.893210 0.480354 0.737354 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9293(5) 0.54303(17) 0.5924(2) 0.0355(10) Uani 1 1 d . . . . .
H28 H 0.866326 0.563190 0.557523 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6573(5) 0.58441(17) 0.7020(2) 0.0382(10) Uani 1 1 d . . . . .
C26 C 0.8159(5) 0.79292(18) 0.5940(2) 0.0391(10) Uani 1 1 d . . . . .
H26 H 0.928331 0.795353 0.587586 0.047 Uiso 1 1 calc R U . . .
C25 C 1.1122(5) 0.48357(16) 0.6958(2) 0.0334(9) Uani 1 1 d . . . . .
C24 C 0.6289(6) 0.67834(17) 0.7883(3) 0.0430(11) Uani 1 1 d . . . . .
C23 C 0.7216(5) 0.74972(19) 0.5618(2) 0.0403(10) Uani 1 1 d . . . . .
C22 C 0.7458(6) 0.83266(16) 0.6357(2) 0.0360(10) Uani 1 1 d . . . . .
C21 C 0.5764(6) 0.82928(17) 0.6416(3) 0.0404(11) Uani 1 1 d . . . . .
H21 H 0.526525 0.855540 0.669567 0.049 Uiso 1 1 calc R U . . .
C20 C 1.1876(6) 0.50416(16) 0.6389(2) 0.0386(10) Uani 1 1 d . . . . .
H20 H 1.299902 0.497347 0.635503 0.046 Uiso 1 1 calc R U . . .
C19 C 1.1773(7) 0.55974(19) 0.5262(2) 0.0463(12) Uani 1 1 d . . . . .
C18 C 0.5529(6) 0.7487(2) 0.5688(2) 0.0463(12) Uani 1 1 d . . . . .
H18 H 0.487007 0.720248 0.546550 0.056 Uiso 1 1 calc R U . . .
C17 C 0.6762(5) 0.53341(18) 0.6546(2) 0.0396(10) Uani 1 1 d . . . . .
H17A H 0.626765 0.499850 0.674107 0.048 Uiso 1 1 calc R U . . .
H17B H 0.618583 0.540816 0.608849 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6121(7) 0.7294(2) 0.8336(3) 0.0481(12) Uani 1 1 d . . . . .
C15 C 0.8436(6) 0.87882(18) 0.6752(2) 0.0387(10) Uani 1 1 d . . . . .
C14 C 1.2052(6) 0.45055(18) 0.7537(2) 0.0414(11) Uani 1 1 d . . . . .
C13 C 0.7941(6) 0.7025(2) 0.5206(2) 0.0483(12) Uani 1 1 d . . . . .
C12 C 0.2512(6) 0.7500(2) 0.6711(3) 0.0475(12) Uani 1 1 d . . . . .
C11 C 0.1496(7) 0.6811(2) 0.7778(3) 0.0626(15) Uani 1 1 d . . . . .
C10 C 0.5638(7) 0.6260(2) 0.8052(3) 0.0596(15) Uani 1 1 d . . . . .
H10 H 0.509302 0.622113 0.845625 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5801(7) 0.57950(19) 0.7617(3) 0.0546(14) Uani 1 1 d . . . . .
H9A H 0.537333 0.544195 0.773650 0.066 Uiso 1 1 calc R U . . .
C8 C 0.7224(7) 0.6372(2) 0.6864(3) 0.0613(15) Uani 1 1 d . . . . .
H8 H 0.777093 0.641477 0.646045 0.074 Uiso 1 1 calc R U . . .
C7 C 0.2283(7) 0.6917(2) 0.6603(3) 0.0581(14) Uani 1 1 d . . . . .
H7 H 0.247018 0.675485 0.617421 0.070 Uiso 1 1 calc R U . . .
C6 C 0.1713(8) 0.7389(3) 0.7881(3) 0.0694(16) Uani 1 1 d . . . . .
H6 H 0.151299 0.755207 0.830801 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2222(6) 0.7729(2) 0.7356(3) 0.0582(14) Uani 1 1 d . . . . .
H5 H 0.237603 0.811897 0.743472 0.070 Uiso 1 1 calc R U . . .
C4 C 0.2992(5) 0.7880(2) 0.6126(3) 0.0499(12) Uani 1 1 d . . . . .
H4A H 0.243919 0.774626 0.568607 0.060 Uiso 1 1 calc R U . . .
H4B H 0.261425 0.826713 0.620441 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1775(8) 0.6579(2) 0.7135(4) 0.0749(19) Uani 1 1 d . . . . .
H3 H 0.161718 0.618823 0.706001 0.090 Uiso 1 1 calc R U . . .
C2 C 0.7072(7) 0.68321(19) 0.7295(3) 0.0565(15) Uani 1 1 d . . . . .
H2 H 0.751614 0.718374 0.718089 0.068 Uiso 1 1 calc R U . . .
O3 O 0.0568(9) 0.6694(2) 0.8905(3) 0.132(2) Uani 1 1 d . . . . .
O2 O 0.0719(8) 0.5920(2) 0.8237(3) 0.131(2) Uani 1 1 d . . . . .
C1 C 0.0911(10) 0.6434(4) 0.8331(4) 0.094(2) Uani 1 1 d . . . . .
O1 O 1.5431(5) 0.58034(17) 0.4231(2) 0.0627(10) Uani 1 1 d G . . . .
H1A H 1.512781 0.577190 0.464251 0.094 Uiso 1 1 d G U . . .
H1B H 1.461805 0.596817 0.399753 0.094 Uiso 1 1 d G 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 O15 2.335(3) . ?
U1 O13 1.756(3) . ?
U1 O12 1.758(3) . ?
U1 O11 2.427(3) 4_675 ?
U1 O10 2.340(3) . ?
U1 O9 2.406(3) . ?
U1 O31 2.457(3) 4_675 ?
U1 C16 2.822(5) 4_675 ?
O15 C19 1.270(5) . ?
O14 C15 1.232(5) . ?
O11 C16 1.267(6) . ?
O10 C13 1.273(6) . ?
O9 H9 0.8521 . ?
O8 C14 1.281(5) . ?
N2 C29 1.354(5) . ?
N2 C28 1.341(5) . ?
N2 C17 1.495(5) . ?
O31 C16 1.260(5) . ?
N1 C21 1.342(5) . ?
N1 C18 1.347(5) . ?
N1 C4 1.501(5) . ?
O7 C15 1.261(5) . ?
O6 C14 1.217(5) . ?
O5 C13 1.223(6) . ?
C30 C28 1.374(6) . ?
C30 C20 1.386(6) . ?
C30 C19 1.505(6) . ?
O4 C19 1.224(6) . ?
C29 H29 0.9300 . ?
C29 C25 1.377(6) . ?
C28 H28 0.9300 . ?
C27 C17 1.514(6) . ?
C27 C9 1.358(6) . ?
C27 C8 1.384(6) . ?
C26 H26 0.9300 . ?
C26 C23 1.376(6) . ?
C26 C22 1.379(6) . ?
C25 C20 1.383(6) . ?
C25 C14 1.496(6) . ?
C24 C16 1.489(6) . ?
C24 C10 1.380(6) . ?
C24 C2 1.345(7) . ?
C23 C18 1.383(6) . ?
C23 C13 1.506(6) . ?
C22 C21 1.387(6) . ?
C22 C15 1.500(6) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C12 C7 1.385(7) . ?
C12 C5 1.386(7) . ?
C12 C4 1.507(7) . ?
C11 C6 1.373(7) . ?
C11 C3 1.383(8) . ?
C11 C1 1.487(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.382(6) . ?
C9 H9A 0.9300 . ?
C8 H8 0.9300 . ?
C8 C2 1.367(6) . ?
C7 H7 0.9300 . ?
C7 C3 1.382(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.372(7) . ?
C5 H5 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
O3 C1 1.308(9) . ?
O2 C1 1.223(8) . ?
O1 H1A 0.8502 . ?
O1 H1B 0.8519 . ?

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
O15 U1 O11 150.24(11) . 4_675 ?
O15 U1 O10 83.87(11) . . ?
O15 U1 O9 78.96(11) . . ?
O15 U1 O31 156.69(11) . 4_675 ?
O15 U1 C16 176.79(13) . 4_675 ?
O13 U1 O15 89.36(14) . . ?
O13 U1 O12 178.33(14) . . ?
O13 U1 O11 92.92(14) . 4_675 ?
O13 U1 O10 86.69(13) . . ?
O13 U1 O9 87.12(13) . . ?
O13 U1 O31 88.49(14) . 4_675 ?
O13 U1 C16 90.42(15) . 4_675 ?
O12 U1 O15 89.16(13) . . ?
O12 U1 O11 87.99(14) . 4_675 ?
O12 U1 O10 93.91(13) . . ?
O12 U1 O9 91.84(14) . . ?
O12 U1 O31 93.18(14) . 4_675 ?
O12 U1 C16 91.02(15) . 4_675 ?
O11 U1 O31 53.07(10) 4_675 4_675 ?
O11 U1 C16 26.59(12) 4_675 4_675 ?
O10 U1 O11 125.88(11) . 4_675 ?
O10 U1 O9 161.80(11) . . ?
O10 U1 O31 72.83(11) . 4_675 ?
O10 U1 C16 99.31(13) . 4_675 ?
O9 U1 O11 71.53(11) . 4_675 ?
O9 U1 O31 124.08(11) . 4_675 ?
O9 U1 C16 97.83(13) . 4_675 ?
O31 U1 C16 26.48(11) 4_675 4_675 ?
C19 O15 U1 137.6(3) . . ?
C16 O11 U1 94.4(3) . 4_576 ?
C13 O10 U1 130.7(3) . . ?
U1 O9 H9 137.6 . . ?
C29 N2 C17 118.2(4) . . ?
C28 N2 C29 120.6(4) . . ?
C28 N2 C17 121.0(4) . . ?
C16 O31 U1 93.1(3) . 4_576 ?
C21 N1 C18 120.9(4) . . ?
C21 N1 C4 119.4(4) . . ?
C18 N1 C4 119.6(4) . . ?
C28 C30 C20 118.8(4) . . ?
C28 C30 C19 120.4(4) . . ?
C20 C30 C19 120.8(4) . . ?
N2 C29 H29 119.7 . . ?
N2 C29 C25 120.6(4) . . ?
C25 C29 H29 119.7 . . ?
N2 C28 C30 121.1(4) . . ?
N2 C28 H28 119.5 . . ?
C30 C28 H28 119.5 . . ?
C9 C27 C17 121.3(4) . . ?
C9 C27 C8 118.1(4) . . ?
C8 C27 C17 120.6(4) . . ?
C23 C26 H26 119.6 . . ?
C23 C26 C22 120.9(4) . . ?
C22 C26 H26 119.6 . . ?
C29 C25 C20 118.8(4) . . ?
C29 C25 C14 118.8(4) . . ?
C20 C25 C14 122.4(4) . . ?
C10 C24 C16 121.0(5) . . ?
C2 C24 C16 119.7(4) . . ?
C2 C24 C10 119.3(4) . . ?
C26 C23 C18 118.7(4) . . ?
C26 C23 C13 123.1(4) . . ?
C18 C23 C13 118.2(4) . . ?
C26 C22 C21 118.0(4) . . ?
C26 C22 C15 123.4(4) . . ?
C21 C22 C15 118.6(4) . . ?
N1 C21 C22 121.0(4) . . ?
N1 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C30 C20 H20 120.0 . . ?
C25 C20 C30 120.1(4) . . ?
C25 C20 H20 120.0 . . ?
O15 C19 C30 114.9(4) . . ?
O4 C19 O15 127.2(4) . . ?
O4 C19 C30 117.9(4) . . ?
N1 C18 C23 120.4(4) . . ?
N1 C18 H18 119.8 . . ?
C23 C18 H18 119.8 . . ?
N2 C17 C27 110.2(3) . . ?
N2 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
C27 C17 H17A 109.6 . . ?
C27 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
O11 C16 U1 59.0(2) . 4_576 ?
O11 C16 C24 119.1(4) . . ?
O31 C16 U1 60.4(2) . 4_576 ?
O31 C16 O11 119.4(4) . . ?
O31 C16 C24 121.5(4) . . ?
C24 C16 U1 178.0(4) . 4_576 ?
O14 C15 O7 125.6(4) . . ?
O14 C15 C22 118.9(4) . . ?
O7 C15 C22 115.5(4) . . ?
O8 C14 C25 114.5(4) . . ?
O6 C14 O8 125.1(4) . . ?
O6 C14 C25 120.4(4) . . ?
O10 C13 C23 115.2(4) . . ?
O5 C13 O10 126.2(4) . . ?
O5 C13 C23 118.5(5) . . ?
C7 C12 C5 118.7(5) . . ?
C7 C12 C4 120.4(4) . . ?
C5 C12 C4 120.8(5) . . ?
C6 C11 C3 119.0(6) . . ?
C6 C11 C1 121.6(6) . . ?
C3 C11 C1 119.4(6) . . ?
C24 C10 H10 120.2 . . ?
C24 C10 C9 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C27 C9 C10 121.2(4) . . ?
C27 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C27 C8 H8 119.6 . . ?
C2 C8 C27 120.8(5) . . ?
C2 C8 H8 119.6 . . ?
C12 C7 H7 120.1 . . ?
C3 C7 C12 119.7(5) . . ?
C3 C7 H7 120.1 . . ?
C11 C6 H6 119.8 . . ?
C5 C6 C11 120.3(5) . . ?
C5 C6 H6 119.8 . . ?
C12 C5 H5 119.4 . . ?
C6 C5 C12 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
N1 C4 C12 112.3(4) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C12 C4 H4A 109.2 . . ?
C12 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C11 C3 H3 119.5 . . ?
C7 C3 C11 121.1(5) . . ?
C7 C3 H3 119.5 . . ?
C24 C2 C8 121.0(4) . . ?
C24 C2 H2 119.5 . . ?
C8 C2 H2 119.5 . . ?
O3 C1 C11 115.5(7) . . ?
O2 C1 C11 121.3(7) . . ?
O2 C1 O3 123.1(7) . . ?
H1A O1 H1B 104.6 . . ?

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
U1 O15 C19 C30 139.4(3) . . . . ?
U1 O15 C19 O4 -40.6(8) . . . . ?
U1 O11 C16 O31 1.4(5) 4_576 . . . ?
U1 O11 C16 C24 -179.2(4) 4_576 . . . ?
U1 O10 C13 O5 26.7(8) . . . . ?
U1 O10 C13 C23 -157.2(3) . . . . ?
U1 O31 C16 O11 -1.4(5) 4_576 . . . ?
U1 O31 C16 C24 179.2(4) 4_576 . . . ?
N2 C29 C25 C20 0.8(6) . . . . ?
N2 C29 C25 C14 -178.8(4) . . . . ?
C29 N2 C28 C30 0.9(6) . . . . ?
C29 N2 C17 C27 80.4(5) . . . . ?
C29 C25 C20 C30 0.9(6) . . . . ?
C29 C25 C14 O8 -173.9(4) . . . . ?
C29 C25 C14 O6 5.5(7) . . . . ?
C28 N2 C29 C25 -1.8(6) . . . . ?
C28 N2 C17 C27 -96.0(5) . . . . ?
C28 C30 C20 C25 -1.8(6) . . . . ?
C28 C30 C19 O15 0.2(6) . . . . ?
C28 C30 C19 O4 -179.8(5) . . . . ?
C27 C8 C2 C24 0.1(9) . . . . ?
C26 C23 C18 N1 -1.3(7) . . . . ?
C26 C23 C13 O10 -12.8(7) . . . . ?
C26 C23 C13 O5 163.6(5) . . . . ?
C26 C22 C21 N1 -0.2(7) . . . . ?
C26 C22 C15 O14 -171.6(4) . . . . ?
C26 C22 C15 O7 8.4(7) . . . . ?
C24 C10 C9 C27 -0.8(9) . . . . ?
C23 C26 C22 C21 -2.9(7) . . . . ?
C23 C26 C22 C15 176.7(4) . . . . ?
C22 C26 C23 C18 3.6(7) . . . . ?
C22 C26 C23 C13 -174.8(4) . . . . ?
C21 N1 C18 C23 -1.8(7) . . . . ?
C21 N1 C4 C12 -92.7(5) . . . . ?
C21 C22 C15 O14 8.0(6) . . . . ?
C21 C22 C15 O7 -172.0(4) . . . . ?
C20 C30 C28 N2 0.8(6) . . . . ?
C20 C30 C19 O15 -179.0(4) . . . . ?
C20 C30 C19 O4 1.0(7) . . . . ?
C20 C25 C14 O8 6.5(6) . . . . ?
C20 C25 C14 O6 -174.1(4) . . . . ?
C19 C30 C28 N2 -178.4(4) . . . . ?
C19 C30 C20 C25 177.5(4) . . . . ?
C18 N1 C21 C22 2.5(7) . . . . ?
C18 N1 C4 C12 87.4(5) . . . . ?
C18 C23 C13 O10 168.8(5) . . . . ?
C18 C23 C13 O5 -14.8(7) . . . . ?
C17 N2 C29 C25 -178.2(4) . . . . ?
C17 N2 C28 C30 177.2(4) . . . . ?
C17 C27 C9 C10 179.6(5) . . . . ?
C17 C27 C8 C2 -179.2(5) . . . . ?
C16 C24 C10 C9 179.5(5) . . . . ?
C16 C24 C2 C8 -179.1(5) . . . . ?
C15 C22 C21 N1 -179.8(4) . . . . ?
C14 C25 C20 C30 -179.5(4) . . . . ?
C13 C23 C18 N1 177.2(4) . . . . ?
C12 C7 C3 C11 -0.3(10) . . . . ?
C11 C6 C5 C12 0.7(9) . . . . ?
C10 C24 C16 O11 -178.1(5) . . . . ?
C10 C24 C16 O31 1.3(8) . . . . ?
C10 C24 C2 C8 0.3(9) . . . . ?
C9 C27 C17 N2 -120.9(5) . . . . ?
C9 C27 C8 C2 -0.8(8) . . . . ?
C8 C27 C17 N2 57.4(6) . . . . ?
C8 C27 C9 C10 1.2(8) . . . . ?
C7 C12 C5 C6 -0.2(8) . . . . ?
C7 C12 C4 N1 -84.9(5) . . . . ?
C6 C11 C3 C7 0.8(10) . . . . ?
C6 C11 C1 O3 2.2(11) . . . . ?
C6 C11 C1 O2 180.0(8) . . . . ?
C5 C12 C7 C3 0.0(8) . . . . ?
C5 C12 C4 N1 97.9(5) . . . . ?
C4 N1 C21 C22 -177.3(4) . . . . ?
C4 N1 C18 C23 178.1(4) . . . . ?
C4 C12 C7 C3 -177.3(5) . . . . ?
C4 C12 C5 C6 177.0(5) . . . . ?
C3 C11 C6 C5 -1.0(9) . . . . ?
C3 C11 C1 O3 -175.5(7) . . . . ?
C3 C11 C1 O2 2.3(12) . . . . ?
C2 C24 C16 O11 1.3(8) . . . . ?
C2 C24 C16 O31 -179.3(5) . . . . ?
C2 C24 C10 C9 0.1(9) . . . . ?
C1 C11 C6 C5 -178.7(6) . . . . ?
C1 C11 C3 C7 178.5(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.504 0.000 0.500 316.6 80.4 ?
2 -0.810 0.500 0.000 316.6 80.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'


