# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2375001'
loop_
_audit_author_name
_audit_author_address
'Yixin Zhao'
;Hainan University
China
;
_audit_update_record             
;
2024-08-01 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H24 N3 O16 U2'
_chemical_formula_sum            'C48 H24 N3 O16 U2'
_chemical_formula_weight         1374.76
_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 0.0137 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'
N N 0.0241 0.0134 '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'
U U -3.9641 10.8496 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.8388(13)
_cell_length_b                   56.143(4)
_cell_length_c                   18.6016(14)
_cell_angle_alpha                90
_cell_angle_beta                 116.072(3)
_cell_angle_gamma                90
_cell_volume                     16734(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      63.328
_cell_measurement_theta_min      2.494
_shelx_estimated_absorpt_T_max   0.433
_shelx_estimated_absorpt_T_min   0.367
_exptl_absorpt_coefficient_mu    8.365
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            171708
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.499
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15855
_reflns_number_total             19764
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         4.044
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.281
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         19764
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.053
_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)+(0.1231P)²+279.1749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2227
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: -8(10)
 9(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C31(H31), C15(H15), C22(H22), C44(H44), C43(H43), C36(H36), C20(H20),
 C27(H27), C19(H19), C4(H4), C47(H47), C39(H39), C38(H38), C35(H35), C7(H7),
 C46(H46), C30(H30), C14(H14), C28(H28), C11(H11), C23(H23), C12(H12), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_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
U00 U 0.75186(2) 0.04784(2) 0.75188(2) 0.02978(10) Uani 1 1 d . . . . .
U1 U 0.76916(3) 0.35947(2) 0.75111(2) 0.05248(13) Uani 1 1 d . . . . .
O1 O 0.7524(4) 0.08628(10) 0.8178(3) 0.0434(14) Uani 1 1 d . . . . .
O8 O 0.6672(4) 0.54457(9) 0.6016(4) 0.0382(13) Uani 1 1 d . . . . .
O2 O 0.6738(4) 0.08372(10) 0.6893(3) 0.0430(14) Uani 1 1 d . . . . .
O7 O 0.6674(4) 0.51309(10) 0.6714(3) 0.0396(13) Uani 1 1 d . . . . .
O13 O 0.8318(5) 0.54417(11) 0.8951(4) 0.0466(16) Uani 1 1 d . . . . .
O14 O 0.8377(4) 0.05873(12) 0.7377(4) 0.0487(15) Uani 1 1 d . . . . .
C13 C 0.6672(9) 0.28995(17) 0.7535(7) 0.070(4) Uani 1 1 d . . . . .
N4 N 1.000000 0.42853(16) 1.250000 0.034(2) Uani 1 2 d S T P . .
C17 C 0.7113(7) 0.38408(16) 0.6033(5) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.500000 0.42775(16) 0.250000 0.0307(18) Uani 1 2 d S T P . .
C34 C 0.8959(6) 0.39779(15) 0.9702(5) 0.043(2) Uani 1 1 d . . . . .
O00F O 0.8585(7) 0.34765(14) 0.7448(5) 0.080(3) Uani 1 1 d . . . . .
O11 O 0.6664(4) 0.03726(11) 0.7657(4) 0.0425(14) Uani 1 1 d . . . . .
C3 C 0.6997(6) 0.13483(15) 0.8157(5) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.751133 0.130768 0.859566 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5379(5) 0.43984(14) 0.3185(4) 0.0310(15) Uani 1 1 d . . . . .
C37 C 0.9484(5) 0.42575(13) 1.1086(5) 0.0341(16) Uani 1 1 d . . . . .
N1 N 0.5812(6) 0.20518(11) 0.7585(5) 0.051(2) Uani 1 1 d . . . . .
C40 C 0.9720(5) 0.44052(14) 1.1811(5) 0.0345(16) Uani 1 1 d . . . . .
C21 C 0.5852(5) 0.42509(13) 0.3910(5) 0.0337(16) Uani 1 1 d . . . . .
O6 O 0.7668(4) 0.39348(11) 0.6649(4) 0.0517(16) Uani 1 1 d . . . . .
C31 C 0.5899(6) 0.50240(14) 0.3919(5) 0.0393(18) Uani 1 1 d . . . . .
H31 H 0.591799 0.508230 0.344792 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5315(5) 0.46490(14) 0.3188(4) 0.0311(15) Uani 1 1 d . . . . .
C33 C 0.8634(7) 0.38372(16) 0.8967(5) 0.053(3) Uani 1 1 d . . . . .
O9 O 0.8404(6) 0.36228(11) 0.8967(4) 0.067(2) Uani 1 1 d . . . . .
N5 N 1.000000 0.47780(16) 1.250000 0.0303(18) Uani 1 2 d S T P . .
C15 C 0.5540(10) 0.2631(2) 0.6910(8) 0.086(4) Uani 1 1 d . U . . .
H15 H 0.501134 0.259845 0.647922 0.103 Uiso 1 1 calc R U . . .
O4 O 0.6844(6) 0.32460(14) 0.6877(5) 0.083(3) Uani 1 1 d . U . . .
C22 C 0.5480(7) 0.40470(17) 0.4035(6) 0.053(2) Uani 1 1 d . . . . .
H22 H 0.493988 0.399996 0.365277 0.063 Uiso 1 1 calc R U . . .
C44 C 0.9222(7) 0.51594(19) 1.0349(6) 0.061(3) Uani 1 1 d . . . . .
H44 H 0.945433 0.531017 1.032973 0.073 Uiso 1 1 calc R U . . .
C43 C 0.9606(7) 0.50174(17) 1.1028(5) 0.054(3) Uani 1 1 d . . . . .
H43 H 1.011713 0.506630 1.145552 0.065 Uiso 1 1 calc R U . . .
O10 O 0.8557(5) 0.39282(10) 0.8314(3) 0.0510(17) Uani 1 1 d . . . . .
C41 C 0.9669(5) 0.46555(14) 1.1818(5) 0.0324(16) Uani 1 1 d . . . . .
C8 C 0.5398(6) 0.18460(13) 0.7540(5) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.500000 0.47690(16) 0.250000 0.0314(19) Uani 1 2 d S T P . .
C16 C 0.7055(10) 0.31341(19) 0.7536(6) 0.077(4) Uani 1 1 d . . . . .
C36 C 0.9038(6) 0.40497(14) 1.1014(5) 0.0401(19) Uani 1 1 d . . . . .
H36 H 0.891213 0.400333 1.144004 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6623(5) 0.11915(13) 0.7521(5) 0.0358(17) Uani 1 1 d . . . . .
C26 C 0.5591(5) 0.47964(13) 0.3930(5) 0.0317(16) Uani 1 1 d . . . . .
C20 C 0.6643(5) 0.43133(14) 0.4461(5) 0.0374(17) Uani 1 1 d . . . . .
H20 H 0.690705 0.444853 0.436568 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5556(5) 0.47142(13) 0.4619(5) 0.0337(16) Uani 1 1 d . . . . .
H27 H 0.532770 0.456138 0.461835 0.040 Uiso 1 1 calc R U . . .
O12 O 0.7593(4) 0.51255(12) 0.8319(4) 0.0516(17) Uani 1 1 d . . . . .
C10 C 0.5866(8) 0.24758(14) 0.7542(6) 0.059(3) Uani 1 1 d . . . . .
C18 C 0.6687(7) 0.39792(15) 0.5274(5) 0.049(2) Uani 1 1 d . . . . .
C19 C 0.7054(6) 0.41828(14) 0.5143(5) 0.0413(19) Uani 1 1 d . . . . .
H19 H 0.759153 0.423122 0.552921 0.050 Uiso 1 1 calc R U . . .
C4 C 0.6614(6) 0.15670(14) 0.8150(6) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.688025 0.167779 0.857206 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8491(5) 0.47312(16) 1.0452(5) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.822984 0.458833 1.049851 0.051 Uiso 1 1 calc R U . . .
O5 O 0.6912(6) 0.36227(12) 0.6047(4) 0.078(3) Uani 1 1 d . . . . .
C39 C 0.9425(7) 0.41839(15) 0.9782(5) 0.046(2) Uani 1 1 d . . . . .
H39 H 0.956093 0.423118 0.936283 0.056 Uiso 1 1 calc R U . . .
C32 C 0.6511(5) 0.52264(14) 0.6044(5) 0.0342(16) Uani 1 1 d . . . . .
C38 C 0.9690(6) 0.43203(15) 1.0475(5) 0.043(2) Uani 1 1 d . . . . .
H38 H 1.001831 0.445855 1.052976 0.051 Uiso 1 1 calc R U . . .
C35 C 0.8772(6) 0.39083(14) 1.0339(5) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.846826 0.376616 1.030212 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5887(6) 0.12531(14) 0.6882(5) 0.0407(18) Uani 1 1 d . . . . .
H7 H 0.564571 0.115093 0.642993 0.049 Uiso 1 1 calc R U . . .
C46 C 0.8129(6) 0.48649(16) 0.9768(5) 0.044(2) Uani 1 1 d . . . . .
H46 H 0.762506 0.481145 0.933998 0.053 Uiso 1 1 calc R U . . .
O01O O 0.6810(6) 0.37186(14) 0.7583(5) 0.075(2) Uani 1 1 d . . . . .
C30 C 0.6181(6) 0.51675(15) 0.4613(5) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.637252 0.532477 0.460240 0.051 Uiso 1 1 calc R U . . .
O3 O 0.7565(7) 0.32242(13) 0.8167(4) 0.085(3) Uani 1 1 d . . . . .
C14 C 0.5960(9) 0.2833(2) 0.6886(8) 0.079(4) Uani 1 1 d . U . . .
H14 H 0.575417 0.292764 0.641466 0.095 Uiso 1 1 calc R U . . .
C28 C 0.5849(5) 0.48515(14) 0.5306(5) 0.0344(16) Uani 1 1 d . . . . .
H28 H 0.582741 0.479142 0.577380 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8492(6) 0.50813(16) 0.9690(5) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.6994(6) 0.09514(13) 0.7535(5) 0.0381(18) Uani 1 1 d . . . . .
C29 C 0.6179(5) 0.50789(14) 0.5315(5) 0.0357(17) Uani 1 1 d . . . . .
C42 C 0.9236(5) 0.48030(14) 1.1076(5) 0.0338(16) Uani 1 1 d . . . . .
C5 C 0.5855(6) 0.16204(13) 0.7534(5) 0.0413(19) Uani 1 1 d . . . . .
C9 C 0.5402(7) 0.22543(14) 0.7540(6) 0.055(3) Uani 1 1 d . . . . .
C11 C 0.6598(11) 0.2534(2) 0.8159(8) 0.094(5) Uani 1 1 d . . . . .
H11 H 0.684836 0.242625 0.859533 0.113 Uiso 1 1 calc R U . . .
C23 C 0.5903(7) 0.39138(17) 0.4719(5) 0.058(3) Uani 1 1 d . . . . .
H23 H 0.564873 0.377533 0.480695 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7004(10) 0.2753(2) 0.8171(8) 0.085(4) Uani 1 1 d . U . . .
H12 H 0.750464 0.279503 0.862352 0.103 Uiso 1 1 calc R U . . .
C48 C 0.8111(6) 0.52226(16) 0.8948(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.5499(6) 0.14645(15) 0.6898(5) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.497852 0.150337 0.646500 0.053 Uiso 1 1 calc R 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
U00 O1 2.480(6) . ?
U00 O8 2.467(7) 4_646 ?
U00 O2 2.435(6) . ?
U00 O7 2.472(6) 4_646 ?
U00 O13 2.482(7) 4_646 ?
U00 O14 1.773(6) . ?
U00 O11 1.758(6) . ?
U00 O12 2.474(6) 4_646 ?
U00 C32 2.842(8) 4_646 ?
U00 C48 2.841(8) 4_646 ?
U1 O00F 1.777(11) . ?
U1 O6 2.482(6) . ?
U1 O9 2.440(7) . ?
U1 O4 2.438(7) . ?
U1 O10 2.468(6) . ?
U1 O5 2.459(7) . ?
U1 O01O 1.778(10) . ?
U1 O3 2.471(7) . ?
O1 C1 1.257(10) . ?
O8 C32 1.271(9) . ?
O2 C1 1.252(10) . ?
O7 C32 1.268(10) . ?
O13 C48 1.284(10) . ?
C13 C16 1.483(14) . ?
C13 C14 1.364(17) . ?
C13 C12 1.347(16) . ?
N4 C40 1.334(9) 2_757 ?
N4 C40 1.334(9) . ?
C17 O6 1.255(11) . ?
C17 C18 1.493(12) . ?
C17 O5 1.280(11) . ?
N2 C24 1.336(9) 2_655 ?
N2 C24 1.336(9) . ?
C34 C33 1.461(12) . ?
C34 C39 1.393(12) . ?
C34 C35 1.420(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.388(12) . ?
C3 C4 1.402(13) . ?
C24 C21 1.488(10) . ?
C24 C25 1.412(11) . ?
C37 C40 1.479(11) . ?
C37 C36 1.384(11) . ?
C37 C38 1.386(12) . ?
N1 C8 1.354(10) . ?
N1 C9 1.334(12) . ?
C40 C41 1.409(12) . ?
C21 C22 1.393(11) . ?
C21 C20 1.377(11) . ?
C31 H31 0.9500 . ?
C31 C26 1.394(10) . ?
C31 C30 1.414(11) . ?
C25 N3 1.333(9) . ?
C25 C26 1.493(10) . ?
C33 O9 1.272(10) . ?
C33 O10 1.268(11) . ?
N5 C41 1.332(9) 2_757 ?
N5 C41 1.332(9) . ?
C15 H15 0.9500 . ?
C15 C10 1.371(16) . ?
C15 C14 1.370(17) . ?
O4 C16 1.278(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(13) . ?
C44 H44 0.9500 . ?
C44 C43 1.392(13) . ?
C44 C45 1.410(13) . ?
C43 H43 0.9500 . ?
C43 C42 1.395(11) . ?
C41 C42 1.499(11) . ?
C8 C8 1.36(2) 2_656 ?
C8 C5 1.510(12) . ?
C16 O3 1.234(12) . ?
C36 H36 0.9500 . ?
C36 C35 1.381(12) . ?
C2 C7 1.372(12) . ?
C2 C1 1.497(11) . ?
C26 C27 1.390(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.367(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(11) . ?
O12 C48 1.252(10) . ?
C10 C9 1.493(13) . ?
C10 C11 1.347(17) . ?
C18 C19 1.390(12) . ?
C18 C23 1.375(14) . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.367(13) . ?
C47 H47 0.9500 . ?
C47 C46 1.370(12) . ?
C47 C42 1.386(11) . ?
C39 H39 0.9500 . ?
C39 C38 1.391(12) . ?
C32 C29 1.473(11) . ?
C38 H38 0.9500 . ?
C35 H35 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.380(12) . ?
C46 H46 0.9500 . ?
C46 C45 1.415(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.399(12) . ?
C14 H14 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.403(11) . ?
C45 C48 1.474(12) . ?
C5 C6 1.381(12) . ?
C9 C9 1.37(2) 2_656 ?
C11 H11 0.9500 . ?
C11 C12 1.422(16) . ?
C23 H23 0.9500 . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?

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
O1 U00 O13 119.15(19) . 4_646 ?
O1 U00 C32 95.7(2) . 4_646 ?
O1 U00 C48 146.0(2) . 4_646 ?
O8 U00 O1 69.23(19) 4_646 . ?
O8 U00 O7 52.71(18) 4_646 4_646 ?
O8 U00 O13 170.9(2) 4_646 4_646 ?
O8 U00 O12 118.82(19) 4_646 4_646 ?
O8 U00 C32 26.5(2) 4_646 4_646 ?
O8 U00 C48 144.6(2) 4_646 4_646 ?
O2 U00 O1 52.7(2) . . ?
O2 U00 O8 121.61(19) . 4_646 ?
O2 U00 O7 174.17(18) . 4_646 ?
O2 U00 O13 66.49(19) . 4_646 ?
O2 U00 O12 119.4(2) . 4_646 ?
O2 U00 C32 147.8(2) . 4_646 ?
O2 U00 C48 93.3(2) . 4_646 ?
O7 U00 O1 121.79(19) 4_646 . ?
O7 U00 O13 119.06(19) 4_646 4_646 ?
O7 U00 O12 66.2(2) 4_646 4_646 ?
O7 U00 C32 26.4(2) 4_646 4_646 ?
O7 U00 C48 92.2(2) 4_646 4_646 ?
O13 U00 C32 144.8(2) 4_646 4_646 ?
O13 U00 C48 26.8(2) 4_646 4_646 ?
O14 U00 O1 87.6(3) . . ?
O14 U00 O8 93.8(3) . 4_646 ?
O14 U00 O2 89.6(3) . . ?
O14 U00 O7 92.0(3) . 4_646 ?
O14 U00 O13 90.3(3) . 4_646 ?
O14 U00 O12 91.0(3) . 4_646 ?
O14 U00 C32 95.9(3) . 4_646 ?
O14 U00 C48 92.0(3) . 4_646 ?
O11 U00 O1 92.1(3) . . ?
O11 U00 O8 86.4(3) . 4_646 ?
O11 U00 O2 89.9(3) . . ?
O11 U00 O7 88.4(2) . 4_646 ?
O11 U00 O13 89.6(3) . 4_646 ?
O11 U00 O14 179.6(3) . . ?
O11 U00 O12 89.2(3) . 4_646 ?
O11 U00 C32 84.4(3) . 4_646 ?
O11 U00 C48 88.1(3) . 4_646 ?
O12 U00 O1 171.93(19) 4_646 . ?
O12 U00 O13 52.88(19) 4_646 4_646 ?
O12 U00 C32 92.3(2) 4_646 4_646 ?
O12 U00 C48 26.1(2) 4_646 4_646 ?
C48 U00 C32 118.1(2) 4_646 4_646 ?
O00F U1 O6 90.3(3) . . ?
O00F U1 O9 93.0(4) . . ?
O00F U1 O4 93.0(4) . . ?
O00F U1 O10 89.0(3) . . ?
O00F U1 O5 92.2(4) . . ?
O00F U1 O01O 178.8(4) . . ?
O00F U1 O3 89.9(4) . . ?
O9 U1 O6 121.4(2) . . ?
O9 U1 O10 52.91(19) . . ?
O9 U1 O5 172.2(3) . . ?
O9 U1 O3 67.8(2) . . ?
O4 U1 O6 118.3(2) . . ?
O4 U1 O9 119.9(2) . . ?
O4 U1 O10 172.7(2) . . ?
O4 U1 O5 65.6(2) . . ?
O4 U1 O3 52.5(3) . . ?
O10 U1 O6 68.7(2) . . ?
O10 U1 O3 120.6(2) . . ?
O5 U1 O6 52.7(2) . . ?
O5 U1 O10 121.4(2) . . ?
O5 U1 O3 118.1(2) . . ?
O01O U1 O6 89.0(3) . . ?
O01O U1 O9 86.4(4) . . ?
O01O U1 O4 88.3(4) . . ?
O01O U1 O10 89.8(3) . . ?
O01O U1 O5 88.3(4) . . ?
O01O U1 O3 91.0(4) . . ?
O3 U1 O6 170.8(2) . . ?
C1 O1 U00 92.0(5) . . ?
C32 O8 U00 93.4(5) . 4_656 ?
C1 O2 U00 94.3(5) . . ?
C32 O7 U00 93.3(5) . 4_656 ?
C48 O13 U00 92.4(5) . 4_656 ?
C14 C13 C16 119.5(10) . . ?
C12 C13 C16 121.2(11) . . ?
C12 C13 C14 119.2(11) . . ?
C40 N4 C40 119.5(10) . 2_757 ?
O6 C17 C18 120.9(8) . . ?
O6 C17 O5 120.0(8) . . ?
O5 C17 C18 119.2(8) . . ?
C24 N2 C24 118.9(9) . 2_655 ?
C39 C34 C33 121.4(8) . . ?
C39 C34 C35 119.2(7) . . ?
C35 C34 C33 119.4(8) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(9) . . ?
C4 C3 H3 120.1 . . ?
N2 C24 C21 115.4(7) . . ?
N2 C24 C25 120.2(7) . . ?
C25 C24 C21 124.4(7) . . ?
C36 C37 C40 118.8(7) . . ?
C36 C37 C38 119.0(7) . . ?
C38 C37 C40 122.3(7) . . ?
C9 N1 C8 117.0(10) . . ?
N4 C40 C37 115.5(7) . . ?
N4 C40 C41 119.6(7) . . ?
C41 C40 C37 125.0(7) . . ?
C22 C21 C24 119.2(8) . . ?
C20 C21 C24 121.3(7) . . ?
C20 C21 C22 119.5(8) . . ?
C17 O6 U1 92.8(5) . . ?
C26 C31 H31 120.2 . . ?
C26 C31 C30 119.6(7) . . ?
C30 C31 H31 120.2 . . ?
C24 C25 C26 124.2(6) . . ?
N3 C25 C24 120.0(7) . . ?
N3 C25 C26 115.8(7) . . ?
O9 C33 C34 120.4(8) . . ?
O10 C33 C34 120.7(8) . . ?
O10 C33 O9 118.9(8) . . ?
C33 O9 U1 94.1(5) . . ?
C41 N5 C41 117.8(10) 2_757 . ?
C10 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C10 121.5(13) . . ?
C16 O4 U1 94.1(6) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.5(9) . . ?
C23 C22 H22 120.2 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.6(8) . . ?
C45 C44 H44 119.7 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.7(8) . . ?
C42 C43 H43 120.2 . . ?
C33 O10 U1 92.8(5) . . ?
C40 C41 C42 123.6(7) . . ?
N5 C41 C40 121.3(7) . . ?
N5 C41 C42 115.1(7) . . ?
N1 C8 C8 121.4(6) . 2_656 ?
N1 C8 C5 115.7(9) . . ?
C8 C8 C5 122.7(5) 2_656 . ?
C25 N3 C25 119.3(9) 2_655 . ?
O4 C16 C13 119.6(9) . . ?
O3 C16 C13 120.8(9) . . ?
O3 C16 O4 119.6(9) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 C37 121.7(8) . . ?
C35 C36 H36 119.2 . . ?
C3 C2 C1 120.9(8) . . ?
C7 C2 C3 119.8(8) . . ?
C7 C2 C1 119.3(7) . . ?
C31 C26 C25 117.8(7) . . ?
C27 C26 C31 119.7(7) . . ?
C27 C26 C25 122.5(7) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(8) . . ?
C19 C20 H20 119.6 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(7) . . ?
C28 C27 H27 119.5 . . ?
C48 O12 U00 93.5(5) . 4_656 ?
C15 C10 C9 120.2(11) . . ?
C11 C10 C15 117.6(10) . . ?
C11 C10 C9 122.1(9) . . ?
C19 C18 C17 120.7(9) . . ?
C23 C18 C17 119.8(8) . . ?
C23 C18 C19 119.4(8) . . ?
C20 C19 C18 120.1(8) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.9(8) . . ?
C5 C4 H4 120.0 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C42 120.4(8) . . ?
C42 C47 H47 119.8 . . ?
C17 O5 U1 93.3(5) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0(8) . . ?
C38 C39 H39 120.0 . . ?
O8 C32 U00 60.0(4) . 4_656 ?
O8 C32 C29 120.9(7) . . ?
O7 C32 U00 60.3(4) . 4_656 ?
O7 C32 O8 119.4(7) . . ?
O7 C32 C29 119.6(7) . . ?
C29 C32 U00 168.0(6) . 4_656 ?
C37 C38 C39 121.0(8) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(7) . . ?
C36 C35 H35 120.4 . . ?
C2 C7 H7 120.2 . . ?
C2 C7 C6 119.7(8) . . ?
C6 C7 H7 120.2 . . ?
C47 C46 H46 119.5 . . ?
C47 C46 C45 121.1(8) . . ?
C45 C46 H46 119.5 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.3(8) . . ?
C29 C30 H30 119.9 . . ?
C16 O3 U1 93.7(6) . . ?
C13 C14 C15 120.5(12) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.3(7) . . ?
C29 C28 H28 119.9 . . ?
C44 C45 C46 117.9(8) . . ?
C44 C45 C48 121.1(8) . . ?
C46 C45 C48 121.0(8) . . ?
O1 C1 C2 121.0(7) . . ?
O2 C1 O1 120.8(7) . . ?
O2 C1 C2 118.1(7) . . ?
C30 C29 C32 119.7(7) . . ?
C30 C29 C28 119.0(7) . . ?
C28 C29 C32 121.3(7) . . ?
C43 C42 C41 118.0(7) . . ?
C47 C42 C43 120.2(7) . . ?
C47 C42 C41 121.8(7) . . ?
C4 C5 C8 121.1(8) . . ?
C4 C5 C6 119.4(8) . . ?
C6 C5 C8 119.5(8) . . ?
N1 C9 C10 114.9(10) . . ?
N1 C9 C9 121.6(6) . 2_656 ?
C9 C9 C10 123.4(6) 2_656 . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(11) . . ?
C12 C11 H11 119.4 . . ?
C22 C23 H23 119.6 . . ?
C18 C23 C22 120.8(8) . . ?
C18 C23 H23 119.6 . . ?
C13 C12 C11 119.5(13) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
O13 C48 U00 60.8(5) . 4_656 ?
O13 C48 C45 119.8(8) . . ?
O12 C48 U00 60.4(4) . 4_656 ?
O12 C48 O13 121.0(8) . . ?
O12 C48 C45 119.2(8) . . ?
C45 C48 U00 175.1(7) . 4_656 ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.2(9) . . ?
C5 C6 H6 119.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 -8(10)
2 9(10)

