# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_cu_20210415_hzw_74_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2238972'
loop_
_audit_author_name
_audit_author_address
'zhiwei Huang'
;The Institute of High Energy Physics of the Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-07-02 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C64 H40 Cu2 N12 O10 U, 2(N O3)'
_chemical_formula_sum            'C64 H40 Cu2 N14 O16 U'
_chemical_formula_weight         1626.236
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03376 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
U -5.21923 14.04227 36.02280 23.41280 14.94910 4.18800 0.52930 3.32530 16.09270
100.61300 13.3965997696
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96906 0.60856 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.7161(2)
_cell_length_b                   11.3987(2)
_cell_length_c                   25.6583(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.359(1)
_cell_angle_gamma                90
_cell_volume                     3131.50(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      68.26
_cell_measurement_theta_min      3.45
_exptl_absorpt_coefficient_mu    8.687
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0941 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.7611.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       block
_exptl_crystal_F_000             1588.625
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.9998
_diffrn_reflns_Laue_measured_fraction_max 0.9991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65668
_diffrn_reflns_point_group_measured_fraction_full 0.9998
_diffrn_reflns_point_group_measured_fraction_max 0.9991
_diffrn_reflns_theta_full        67.6786
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_min         4.13
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                4980
_reflns_number_total             5735
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.0424
_refine_diff_density_min         -0.9417
_refine_diff_density_rms         0.0989
_refine_ls_d_res_high            0.8296
_refine_ls_d_res_low             10.7070
_refine_ls_goodness_of_fit_ref   1.0517
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5735
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.0517
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+6.1438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0717
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C11(H11), C10(H10), C9(H9), C8(H8), C32(H32), C30(H30),
 C29(H29), C23(H23), C26(H26), C17(H17), C18(H18), C19(H19), C20(H20), C16(H16),
  C15(H15), C14(H14), C13(H13), C31(H31)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 1.0 0.0 0.5 0.02883(7) Uani 1.000000 2 S TU P
O1 O 0.8238(3) 0.0656(3) 0.45636(11) 0.0507(8) Uani 1.000000 1 . U .
N3 N 0.5992(4) 0.4419(4) 0.31565(15) 0.0555(10) Uani 1.000000 1 . U .
Cu1 Cu 0.46788(5) 0.25205(5) 0.24074(2) 0.03471(14) Uani 1.000000 1 . U .
O2 O 1.0703(3) 0.1379(3) 0.48852(13) 0.0560(8) Uani 1.000000 1 . U .
N4 N 0.6678(3) 0.0917(3) 0.21517(12) 0.0397(8) Uani 1.000000 1 . U .
N2 N 0.6005(3) 0.3629(3) 0.20931(11) 0.0262(6) Uani 1.000000 1 . U .
O4 O 0.9183(3) 0.4316(4) 0.07468(11) 0.0664(11) Uani 1.000000 1 . U .
N6 N 0.3225(3) 0.2637(3) 0.29088(11) 0.0303(6) Uani 1.000000 1 . U .
N5 N 0.5423(2) 0.1558(2) 0.30260(11) 0.0256(6) Uani 1.000000 1 . U .
N1 N 0.3988(3) 0.2598(3) 0.16587(11) 0.0318(7) Uani 1.000000 1 . U .
O3 O 0.6431(3) 0.0901(4) 0.49309(11) 0.0654(10) Uani 1.000000 1 . U .
C13 C 0.8189(3) 0.4030(3) 0.31621(12) 0.0284(8) Uani 1.000000 1 . U .
C7 C 0.4745(3) 0.3142(3) 0.13305(13) 0.0276(7) Uani 1.000000 1 . U .
C6 C 0.5958(3) 0.3550(3) 0.15661(13) 0.0271(7) Uani 1.000000 1 . U .
C28 C 0.3454(3) 0.2085(3) 0.33690(14) 0.0276(7) Uani 1.000000 1 . U .
C22 C 0.6614(3) 0.1175(3) 0.30849(13) 0.0260(7) Uani 1.000000 1 . U .
C5 C 0.7079(3) 0.3984(3) 0.23357(13) 0.0265(7) Uani 1.000000 1 . U .
C12 C 0.7088(3) 0.4143(3) 0.29091(14) 0.0287(7) Uani 1.000000 1 . U .
O5 O 1.0280(3) 0.4379(5) 0.14867(13) 0.0829(13) Uani 1.000000 1 . U .
C24 C 0.6482(3) 0.1054(3) 0.40101(14) 0.0285(7) Uani 1.000000 1 . U .
C27 C 0.4751(3) 0.1656(3) 0.34597(14) 0.0269(7) Uani 1.000000 1 . U .
C2 C 0.8111(3) 0.4082(3) 0.15253(14) 0.0296(8) Uani 1.000000 1 . U .
C26 C 0.5251(3) 0.1413(3) 0.39546(14) 0.0298(8) Uani 1.000000 1 . U .
C4 C 0.8155(3) 0.4182(3) 0.20622(14) 0.0312(8) Uani 1.000000 1 . U .
C23 C 0.7162(3) 0.0906(3) 0.35697(14) 0.0306(8) Uani 1.000000 1 . U .
C3 C 0.6984(3) 0.3798(3) 0.12724(13) 0.0302(8) Uani 1.000000 1 . U .
C21 C 0.7336(3) 0.1067(3) 0.26032(14) 0.0285(7) Uani 1.000000 1 . U .
C25 C 0.7075(3) 0.0851(4) 0.45532(14) 0.0348(8) Uani 1.000000 1 . U .
C29 C 0.2523(3) 0.1922(3) 0.37236(15) 0.0344(8) Uani 1.000000 1 . U .
C32 C 0.2067(3) 0.3031(4) 0.27997(16) 0.0366(9) Uani 1.000000 1 . U .
C9 C 0.3228(4) 0.2999(4) 0.06323(16) 0.0424(10) Uani 1.000000 1 . U .
C8 C 0.4402(4) 0.3341(4) 0.08105(15) 0.0358(8) Uani 1.000000 1 . U .
C31 C 0.1101(3) 0.2899(4) 0.31333(17) 0.0401(9) Uani 1.000000 1 . U .
C1 C 0.9291(4) 0.4292(4) 0.12369(15) 0.0392(9) Uani 1.000000 1 . U .
C20 C 0.8624(3) 0.1147(4) 0.26263(15) 0.0378(9) Uani 1.000000 1 . U .
C30 C 0.1337(4) 0.2329(4) 0.36008(16) 0.0403(9) Uani 1.000000 1 . U .
C11 C 0.2857(4) 0.2283(4) 0.14746(17) 0.0426(10) Uani 1.000000 1 . U .
C10 C 0.2425(4) 0.2475(4) 0.09695(17) 0.0454(10) Uani 1.000000 1 . U .
C17 C 0.7318(4) 0.0858(4) 0.17197(17) 0.0508(11) Uani 1.000000 1 . U .
C14 C 0.8232(4) 0.4139(5) 0.36766(17) 0.0526(12) Uani 1.000000 1 . U .
C19 C 0.9260(4) 0.1084(4) 0.21703(18) 0.0477(11) Uani 1.000000 1 . U .
C16 C 0.6074(4) 0.4521(5) 0.36975(17) 0.0516(11) Uani 1.000000 1 . U .
C18 C 0.8602(4) 0.0938(4) 0.17085(18) 0.0524(12) Uani 1.000000 1 . U .
C15 C 0.7206(5) 0.4381(5) 0.39582(17) 0.0567(12) Uani 1.000000 1 . U .
O6 O 0.2300(16) 0.4409(8) 0.4619(3) 0.287(8) Uani 1.000000 1 . U .
O8 O 0.0997(12) 0.6200(11) 0.4677(3) 0.289(8) Uani 1.000000 1 . U .
O7 O 0.3808(10) 0.6036(10) 0.4687(3) 0.241(6) Uani 1.000000 1 . U .
N7 N 0.2363(7) 0.5683(5) 0.46796(18) 0.095(2) Uani 1.000000 1 . U .
H4 H 0.8899(3) 0.4381(3) 0.22400(14) 0.0375(9) Uiso 1.000000 1 R . .
H3 H 0.6916(3) 0.3774(3) 0.09100(13) 0.0362(9) Uiso 1.000000 1 R . .
H11 H 0.2328(4) 0.1912(4) 0.17009(17) 0.0511(12) Uiso 1.000000 1 R . .
H10 H 0.1620(4) 0.2260(4) 0.08589(17) 0.0544(12) Uiso 1.000000 1 R . .
H9 H 0.2976(4) 0.3122(4) 0.02854(16) 0.0509(12) Uiso 1.000000 1 R . .
H8 H 0.4952(4) 0.3696(4) 0.05879(15) 0.0430(10) Uiso 1.000000 1 R . .
H32 H 0.1906(3) 0.3412(4) 0.24835(16) 0.0439(10) Uiso 1.000000 1 R . .
H30 H 0.0700(4) 0.2220(4) 0.38315(16) 0.0484(11) Uiso 1.000000 1 R . .
H29 H 0.2699(3) 0.1543(3) 0.40393(15) 0.0413(10) Uiso 1.000000 1 R . .
H23 H 0.7978(3) 0.0630(3) 0.35974(14) 0.0367(9) Uiso 1.000000 1 R . .
H26 H 0.4766(3) 0.1489(3) 0.42450(14) 0.0358(9) Uiso 1.000000 1 R . .
H17 H 0.6872(4) 0.0756(4) 0.14044(17) 0.0610(13) Uiso 1.000000 1 R . .
H18 H 0.9006(4) 0.0895(4) 0.13953(18) 0.0628(14) Uiso 1.000000 1 R . .
H19 H 1.0127(4) 0.1141(4) 0.21778(18) 0.0572(13) Uiso 1.000000 1 R . .
H20 H 0.9057(3) 0.1241(4) 0.29452(15) 0.0453(11) Uiso 1.000000 1 R . .
H16 H 0.5364(4) 0.4682(5) 0.38812(17) 0.0619(13) Uiso 1.000000 1 R . .
H15 H 0.7276(5) 0.4450(5) 0.43194(17) 0.0681(15) Uiso 1.000000 1 R . .
H14 H 0.8998(4) 0.4045(5) 0.38553(17) 0.0631(14) Uiso 1.000000 1 R . .
H13 H 0.8908(3) 0.3879(3) 0.29830(12) 0.0341(9) Uiso 1.000000 1 R . .
H31 H 0.0309(3) 0.3188(4) 0.30452(17) 0.0481(11) Uiso 1.000000 1 R . .


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 O1 2.282(3) . ?
U1 O1 2.282(3) 3_756 ?
U1 O2 1.773(3) . ?
U1 O2 1.773(3) 3_756 ?
U1 O4 2.277(3) 2_745 ?
U1 O4 2.277(3) 4_566 ?
O1 C25 1.265(5) . ?
N3 C12 1.394(5) . ?
N3 C16 1.392(6) . ?
Cu1 N2 2.088(3) . ?
Cu1 N6 2.065(3) . ?
Cu1 N5 2.063(3) . ?
Cu1 N1 2.032(3) . ?
N4 C21 1.342(5) . ?
N4 C17 1.329(5) . ?
N2 C6 1.354(4) . ?
N2 C5 1.348(4) . ?
O4 C1 1.258(5) . ?
N6 C28 1.352(5) . ?
N6 C32 1.338(5) . ?
N5 C22 1.351(4) . ?
N5 C27 1.354(4) . ?
N1 C7 1.344(5) . ?
N1 C11 1.332(5) . ?
O3 C25 1.214(5) . ?
C13 C12 1.329(5) . ?
C13 C14 1.325(5) . ?
C13 H13 0.9300 . ?
C7 C6 1.486(5) . ?
C7 C8 1.388(5) . ?
C6 C3 1.388(5) . ?
C28 C27 1.483(5) . ?
C28 C29 1.390(5) . ?
C22 C23 1.388(5) . ?
C22 C21 1.490(5) . ?
C5 C12 1.482(5) . ?
C5 C4 1.393(5) . ?
O5 C1 1.220(5) . ?
C24 C26 1.383(5) . ?
C24 C23 1.380(5) . ?
C24 C25 1.525(5) . ?
C27 C26 1.386(5) . ?
C2 C4 1.381(5) . ?
C2 C3 1.385(5) . ?
C2 C1 1.511(5) . ?
C26 H26 0.9300 . ?
C4 H4 0.9300 . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C21 C20 1.382(5) . ?
C29 C30 1.377(5) . ?
C29 H29 0.9300 . ?
C32 C31 1.378(6) . ?
C32 H32 0.9300 . ?
C9 C8 1.378(6) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C31 C30 1.378(6) . ?
C31 H31 0.9300 . ?
C20 C19 1.380(6) . ?
C20 H20 0.9300 . ?
C30 H30 0.9300 . ?
C11 C10 1.376(6) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9300 . ?
C14 C15 1.368(7) . ?
C14 H14 0.9300 . ?
C19 C18 1.364(7) . ?
C19 H19 0.9300 . ?
C16 C15 1.371(7) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
O6 N7 1.461(10) . ?
O8 N7 1.578(11) . ?
O7 N7 1.599(11) . ?

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 U1 O1 180.0 3_756 . ?
O2 U1 O1 91.34(14) . 3_756 ?
O2 U1 O1 91.34(14) 3_756 . ?
O2 U1 O1 88.66(14) . . ?
O2 U1 O1 88.66(14) 3_756 3_756 ?
O2 U1 O2 180.0 3_756 . ?
O4 U1 O1 87.80(11) 4_566 . ?
O4 U1 O1 92.20(11) 4_566 3_756 ?
O4 U1 O1 92.20(11) 2_745 . ?
O4 U1 O1 87.80(11) 2_745 3_756 ?
O4 U1 O2 89.03(16) 2_745 . ?
O4 U1 O2 89.03(16) 4_566 3_756 ?
O4 U1 O2 90.97(16) 2_745 3_756 ?
O4 U1 O2 90.97(16) 4_566 . ?
O4 U1 O4 180.0 4_566 2_745 ?
C25 O1 U1 149.6(3) . . ?
C16 N3 C12 116.9(4) . . ?
N6 Cu1 N2 138.11(12) . . ?
N5 Cu1 N2 111.81(11) . . ?
N5 Cu1 N6 80.36(11) . . ?
N1 Cu1 N2 80.55(11) . . ?
N1 Cu1 N6 109.33(12) . . ?
N1 Cu1 N5 149.87(12) . . ?
C17 N4 C21 117.1(4) . . ?
C6 N2 Cu1 110.3(2) . . ?
C5 N2 Cu1 125.8(2) . . ?
C5 N2 C6 118.5(3) . . ?
C1 O4 U1 145.7(3) . 4_565 ?
C28 N6 Cu1 113.5(2) . . ?
C32 N6 Cu1 127.5(3) . . ?
C32 N6 C28 118.2(3) . . ?
C22 N5 Cu1 126.2(2) . . ?
C27 N5 Cu1 112.7(2) . . ?
C27 N5 C22 117.8(3) . . ?
C7 N1 Cu1 114.0(2) . . ?
C11 N1 Cu1 127.9(3) . . ?
C11 N1 C7 117.8(3) . . ?
C14 C13 C12 118.1(3) . . ?
H13 C13 C12 120.9(2) . . ?
H13 C13 C14 120.9(2) . . ?
C6 C7 N1 115.5(3) . . ?
C8 C7 N1 122.3(3) . . ?
C8 C7 C6 122.2(3) . . ?
C7 C6 N2 115.0(3) . . ?
C3 C6 N2 122.1(3) . . ?
C3 C6 C7 122.9(3) . . ?
C27 C28 N6 115.2(3) . . ?
C29 C28 N6 121.6(3) . . ?
C29 C28 C27 123.1(3) . . ?
C23 C22 N5 122.3(3) . . ?
C21 C22 N5 117.0(3) . . ?
C21 C22 C23 120.7(3) . . ?
C12 C5 N2 117.7(3) . . ?
C4 C5 N2 121.7(3) . . ?
C4 C5 C12 120.6(3) . . ?
C13 C12 N3 123.2(3) . . ?
C5 C12 N3 120.6(3) . . ?
C5 C12 C13 116.2(3) . . ?
C23 C24 C26 119.0(3) . . ?
C25 C24 C26 119.9(3) . . ?
C25 C24 C23 121.0(3) . . ?
C28 C27 N5 115.1(3) . . ?
C26 C27 N5 122.6(3) . . ?
C26 C27 C28 122.3(3) . . ?
C3 C2 C4 118.7(3) . . ?
C1 C2 C4 118.7(3) . . ?
C1 C2 C3 122.6(3) . . ?
C27 C26 C24 119.0(3) . . ?
H26 C26 C24 120.5(2) . . ?
H26 C26 C27 120.5(2) . . ?
C2 C4 C5 119.6(3) . . ?
H4 C4 C5 120.2(2) . . ?
H4 C4 C2 120.2(2) . . ?
C24 C23 C22 119.3(3) . . ?
H23 C23 C22 120.4(2) . . ?
H23 C23 C24 120.4(2) . . ?
C2 C3 C6 119.2(3) . . ?
H3 C3 C6 120.4(2) . . ?
H3 C3 C2 120.4(2) . . ?
C22 C21 N4 117.0(3) . . ?
C20 C21 N4 122.2(3) . . ?
C20 C21 C22 120.7(3) . . ?
O3 C25 O1 125.7(4) . . ?
C24 C25 O1 114.8(3) . . ?
C24 C25 O3 119.5(3) . . ?
C30 C29 C28 119.0(4) . . ?
H29 C29 C28 120.5(2) . . ?
H29 C29 C30 120.5(2) . . ?
C31 C32 N6 123.1(4) . . ?
H32 C32 N6 118.4(2) . . ?
H32 C32 C31 118.4(2) . . ?
C10 C9 C8 119.9(4) . . ?
H9 C9 C8 120.1(2) . . ?
H9 C9 C10 120.1(2) . . ?
C9 C8 C7 118.3(4) . . ?
H8 C8 C7 120.8(2) . . ?
H8 C8 C9 120.8(2) . . ?
C30 C31 C32 118.5(3) . . ?
H31 C31 C32 120.8(2) . . ?
H31 C31 C30 120.8(2) . . ?
O5 C1 O4 124.4(4) . . ?
C2 C1 O4 116.6(3) . . ?
C2 C1 O5 118.9(4) . . ?
C19 C20 C21 119.2(4) . . ?
H20 C20 C21 120.4(2) . . ?
H20 C20 C19 120.4(3) . . ?
C31 C30 C29 119.5(4) . . ?
H30 C30 C29 120.3(2) . . ?
H30 C30 C31 120.3(2) . . ?
C10 C11 N1 123.8(4) . . ?
H11 C11 N1 118.1(2) . . ?
H11 C11 C10 118.1(2) . . ?
C11 C10 C9 117.7(4) . . ?
H10 C10 C9 121.1(2) . . ?
H10 C10 C11 121.1(2) . . ?
C18 C17 N4 124.3(4) . . ?
H17 C17 N4 117.9(2) . . ?
H17 C17 C18 117.9(3) . . ?
C15 C14 C13 123.3(4) . . ?
H14 C14 C13 118.3(2) . . ?
H14 C14 C15 118.3(3) . . ?
C18 C19 C20 119.1(4) . . ?
H19 C19 C20 120.4(3) . . ?
H19 C19 C18 120.4(3) . . ?
C15 C16 N3 119.7(4) . . ?
H16 C16 N3 120.2(3) . . ?
H16 C16 C15 120.2(3) . . ?
C19 C18 C17 118.1(4) . . ?
H18 C18 C17 121.0(3) . . ?
H18 C18 C19 121.0(3) . . ?
C16 C15 C14 118.7(4) . . ?
H15 C15 C14 120.7(3) . . ?
H15 C15 C16 120.7(3) . . ?
O8 N7 O6 109.4(9) . . ?
O7 N7 O6 106.9(9) . . ?
O7 N7 O8 143.5(8) . . ?

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 O1 C25 O3 16.8(7) . . . . ?
U1 O1 C25 O3 16.8(7) 3_756 . . . ?
U1 O1 C25 C24 -164.3(6) . . . . ?
U1 O1 C25 C24 -164.3(6) 3_756 . . . ?
U1 O4 C1 O5 -28.6(7) 2_755 . . . ?
U1 O4 C1 O5 -28.6(7) 4_565 . . . ?
U1 O4 C1 C2 154.4(6) 2_755 . . . ?
U1 O4 C1 C2 154.4(6) 4_565 . . . ?
O1 C25 C24 C26 -172.3(4) . . . . ?
O1 C25 C24 C23 6.5(4) . . . . ?
N3 C12 C13 C14 2.8(5) . . . . ?
N3 C12 C5 N2 -27.1(4) . . . . ?
N3 C12 C5 C4 153.7(4) . . . . ?
N3 C16 C15 C14 -0.3(6) . . . . ?
Cu1 N2 C6 C7 23.8(2) . . . . ?
Cu1 N2 C6 C3 -154.2(2) . . . . ?
Cu1 N2 C5 C12 -32.6(3) . . . . ?
Cu1 N2 C5 C4 146.6(3) . . . . ?
Cu1 N6 C28 C27 8.5(3) . . . . ?
Cu1 N6 C28 C29 -170.4(3) . . . . ?
Cu1 N6 C32 C31 169.0(3) . . . . ?
Cu1 N5 C22 C23 156.9(3) . . . . ?
Cu1 N5 C22 C21 -22.2(3) . . . . ?
Cu1 N5 C27 C28 18.8(2) . . . . ?
Cu1 N5 C27 C26 -159.1(2) . . . . ?
Cu1 N1 C7 C6 1.9(3) . . . . ?
Cu1 N1 C7 C8 -176.1(3) . . . . ?
Cu1 N1 C11 C10 173.2(4) . . . . ?
N4 C21 C22 N5 -24.6(4) . . . . ?
N4 C21 C22 C23 156.3(3) . . . . ?
N4 C21 C20 C19 0.8(5) . . . . ?
N4 C17 C18 C19 0.2(6) . . . . ?
N2 C6 C7 N1 -18.0(4) . . . . ?
N2 C6 C7 C8 160.1(3) . . . . ?
N2 C6 C3 C2 3.1(4) . . . . ?
N2 C5 C12 C13 154.2(3) . . . . ?
N2 C5 C4 C2 3.9(4) . . . . ?
O4 C1 C2 C4 -172.6(4) . . . . ?
O4 C1 C2 C3 7.1(5) . . . . ?
N6 C28 C27 N5 -18.5(4) . . . . ?
N6 C28 C27 C26 159.4(3) . . . . ?
N6 C28 C29 C30 0.3(4) . . . . ?
N6 C32 C31 C30 -0.3(5) . . . . ?
N5 C22 C23 C24 -1.3(4) . . . . ?
N5 C22 C21 C20 154.0(3) . . . . ?
N5 C27 C28 C29 160.4(3) . . . . ?
N5 C27 C26 C24 -0.0(4) . . . . ?
N1 C7 C6 C3 160.1(3) . . . . ?
N1 C7 C8 C9 2.1(4) . . . . ?
N1 C11 C10 C9 1.6(5) . . . . ?
O3 C25 C24 C26 6.7(5) . . . . ?
O3 C25 C24 C23 -174.4(4) . . . . ?
C13 C12 C5 C4 -25.0(4) . . . . ?
C13 C14 C15 C16 -0.0(6) . . . . ?
C7 C6 C3 C2 -174.8(4) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C6 C3 C2 C4 -4.1(4) . . . . ?
C6 C3 C2 C1 176.2(3) . . . . ?
C28 C27 C26 C24 -177.8(3) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C22 C23 C24 C26 3.1(4) . . . . ?
C22 C23 C24 C25 -175.7(3) . . . . ?
C22 C21 C20 C19 -177.7(4) . . . . ?
C5 C4 C2 C3 0.8(4) . . . . ?
C5 C4 C2 C1 -179.5(4) . . . . ?
O5 C1 C2 C4 10.2(5) . . . . ?
O5 C1 C2 C3 -170.1(4) . . . . ?
C21 C20 C19 C18 -0.4(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C20 C19 C18 C17 -0.1(5) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT411_cu_20210415_hzw_74_2_0m_a 
;
PROBLEM: Short Inter H...H Contact  H13      ..H31      .       1.70 Ang.  
RESPONSE: This alert is generated because of the disorder structure.
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT974_cu_20210415_hzw_74_2_0m_a 
;
PROBLEM: Check Calcd Negative Resid. Density on        U1      -2.67 eA-3  
RESPONSE: The residual electron density is in close proximity to heavy 
uranium atom sublattice.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_20210524_hzw_91_32_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2238973'
loop_
_audit_author_name
_audit_author_address
'zhiwei Huang'
;The Institute of High Energy Physics of the Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2023-01-31 deposited with the CCDC.	2023-07-02 downloaded from the CCDC.
;
_audit_creation_date             2021-06-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         'C33 H21 Cu N6 O8 U'
_chemical_formula_sum            'C33 H21 Cu N6 O8 U'
_chemical_formula_weight         931.145
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
U -10.21189 10.40537 36.02280 23.41280 14.94910 4.18800 0.52930 3.32530
16.09270 100.61300 13.3965997696
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2ac 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,-z
3 -x+1/2,y,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x,y,z
7 x-1/2,-y,z-1/2
8 x-1/2,y,-z-1/2
9 x+1/2,y+1/2,z
10 x+1/2,-y+1/2,-z
11 -x+1,y+1/2,-z+1/2
12 -x+1,-y+1/2,z+1/2
13 -x+1/2,-y+1/2,-z
14 -x+1/2,y+1/2,z
15 x,-y+1/2,z-1/2
16 x,y+1/2,-z-1/2

_symmetry_Int_Tables_number      64
_cell_length_a                   28.3934(17)
_cell_length_b                   19.7436(13)
_cell_length_c                   12.0353(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6746.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9449
_cell_measurement_temperature    278.0
_cell_measurement_theta_max      27.473
_cell_measurement_theta_min      2.513
_exptl_absorpt_coefficient_mu    5.486
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.5483.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       block
_exptl_crystal_F_000             3495.628
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9975
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            48303
_diffrn_reflns_point_group_measured_fraction_full 0.9981
_diffrn_reflns_point_group_measured_fraction_max 0.9975
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.06
_diffrn_ambient_temperature      278.0
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3458
_reflns_number_total             3956
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.4318
_refine_diff_density_min         -1.0256
_refine_diff_density_rms         0.1129
_refine_ls_d_res_high            0.7694
_refine_ls_d_res_low             9.8718
_refine_ls_goodness_of_fit_ref   1.0306
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    21
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.0306
_refine_ls_shift/su_max          0.0124
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+16.8299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0770
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C16(H16), C15(H15), C14(H14), C13(H13), C1(H1), C2(H2),
 C3(H3), C4(H4)
2.b Fitted hexagon refined as free rotating group:
 C1(N3,C5,C4,C3,C2)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
U1 U 0.5 0.289637(9) 0.515697(16) 0.03288(8) Uani 1.000000 2 S T P
O3 O 0.54497(9) 0.38040(17) 0.4279(3) 0.0681(10) Uani 1.000000 1 . . .
N2 N 0.70321(9) 0.47522(14) 0.3452(2) 0.0293(6) Uani 1.000000 1 . . .
Cu1 Cu 0.75 0.53062(3) 0.25 0.04188(17) Uani 1.000000 2 S T P
O2 O 0.5 0.3389(2) 0.6367(4) 0.0519(10) Uani 1.000000 2 S T P
N3 N 0.79663(9) 0.42999(11) 0.4077(2) 0.0648(11) Uani 1.000000 1 G . .
O4 O 0.58897(10) 0.30080(14) 0.4972(2) 0.0434(7) Uani 1.000000 1 . . .
O1 O 0.5 0.2410(3) 0.3940(4) 0.0574(11) Uani 1.000000 2 S T P
O5 O 0.46150(10) 0.19951(17) 0.6223(3) 0.0623(9) Uani 1.000000 1 . . .
N1 N 0.69187(10) 0.58947(15) 0.2285(2) 0.0350(6) Uani 1.000000 1 . . .
C10 C 0.62006(11) 0.46103(19) 0.3675(3) 0.0377(8) Uani 1.000000 1 . . .
C11 C 0.65866(12) 0.49879(16) 0.3343(3) 0.0314(7) Uani 1.000000 1 . . .
C7 C 0.67236(11) 0.37382(17) 0.4281(3) 0.0328(7) Uani 1.000000 1 . . .
C5 C 0.75732(6) 0.38842(11) 0.3982(2) 0.0352(7) Uani 1.000000 1 G . .
C4 C 0.76291(8) 0.31879(10) 0.3874(2) 0.0366(8) Uani 1.000000 1 G . .
C8 C 0.62678(11) 0.39768(18) 0.4152(3) 0.0353(7) Uani 1.000000 1 . . .
C6 C 0.70995(11) 0.41355(17) 0.3908(3) 0.0306(7) Uani 1.000000 1 . . .
C9 C 0.58499(12) 0.3567(2) 0.4486(4) 0.0410(8) Uani 1.000000 1 . . .
C12 C 0.65313(11) 0.56559(18) 0.2793(3) 0.0337(7) Uani 1.000000 1 . . .
C13 C 0.61108(13) 0.6010(2) 0.2787(4) 0.0463(9) Uani 1.000000 1 . . .
C16 C 0.68871(14) 0.64967(19) 0.1769(3) 0.0445(9) Uani 1.000000 1 . . .
C15 C 0.64834(16) 0.6878(2) 0.1744(4) 0.0515(10) Uani 1.000000 1 . . .
C14 C 0.60862(15) 0.6624(2) 0.2246(4) 0.0546(11) Uani 1.000000 1 . . .
C17 C 0.5 0.1762(4) 0.6562(7) 0.0611(18) Uani 1.000000 2 S T P
C2 C 0.84711(7) 0.33229(19) 0.3953(3) 0.084(2) Uani 1.000000 1 G . .
C3 C 0.80780(11) 0.29073(13) 0.3859(3) 0.0712(16) Uani 1.000000 1 G . .
C1 C 0.84153(7) 0.40192(18) 0.4062(3) 0.0798(19) Uani 1.000000 1 . . .
H7 H 0.67787(11) 0.33197(17) 0.4611(3) 0.0394(9) Uiso 1.000000 1 R . .
H10 H 0.58977(11) 0.47798(19) 0.3579(3) 0.0452(10) Uiso 1.000000 1 R . .
H16 H 0.71528(14) 0.66633(19) 0.1409(3) 0.0534(11) Uiso 1.000000 1 R . .
H15 H 0.64786(16) 0.7298(2) 0.1397(4) 0.0618(12) Uiso 1.000000 1 R . .
H14 H 0.58044(15) 0.6863(2) 0.2220(4) 0.0655(13) Uiso 1.000000 1 R . .
H13 H 0.58472(13) 0.5835(2) 0.3145(4) 0.0556(11) Uiso 1.000000 1 R . .
H1 H 0.86783(7) 0.42973(18) 0.4125(3) 0.096(2) Uiso 1.000000 1 R . .
H2 H 0.87715(7) 0.31352(19) 0.3944(3) 0.101(2) Uiso 1.000000 1 R . .
H3 H 0.81153(11) 0.24414(13) 0.3786(3) 0.0854(19) Uiso 1.000000 1 R . .
H4 H 0.73660(8) 0.29099(10) 0.3810(2) 0.0440(9) Uiso 1.000000 1 R . .
H17 H 0.5 0.138(3) 0.720(5) 0.059(19) Uiso 1.000000 2 S T P


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 O3 2.441(3) . ?
U1 O3 2.441(3) 6_655 ?
U1 O2 1.752(4) . ?
U1 O4 2.546(3) . ?
U1 O4 2.546(3) 6_655 ?
U1 O1 1.752(4) . ?
U1 O5 2.451(3) . ?
U1 O5 2.451(3) 6_655 ?
U1 C9 2.869(3) . ?
U1 C9 2.869(3) 6_655 ?
U1 C17 2.805(6) . ?
O3 C9 1.254(4) . ?
N2 Cu1 2.067(3) 3_655 ?
N2 C11 1.354(4) . ?
N2 C6 1.350(4) . ?
Cu1 N1 2.035(3) 3_655 ?
Cu1 N1 2.035(3) . ?
N3 C5 1.3900 . ?
N3 C1 1.3900 . ?
O4 C9 1.255(5) . ?
O5 C17 1.254(4) 6_655 ?
N1 C12 1.344(4) . ?
N1 C16 1.344(5) . ?
C10 C11 1.384(5) . ?
C10 C8 1.390(5) . ?
C11 C12 1.484(5) . ?
C7 C8 1.386(5) . ?
C7 C6 1.399(4) . ?
C5 C4 1.3900 . ?
C5 C6 1.436(3) . ?
C4 C3 1.3900 . ?
C8 C9 1.491(5) . ?
C12 C13 1.384(5) . ?
C13 C14 1.378(6) . ?
C16 C15 1.371(6) . ?
C15 C14 1.374(6) . ?
C2 C3 1.3900 . ?
C2 C1 1.3900 . ?

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
O3 U1 O3 63.08(13) 6_655 . ?
O2 U1 O3 87.25(17) . . ?
O2 U1 O3 87.25(17) . 6_655 ?
O4 U1 O3 114.69(9) . 6_655 ?
O4 U1 O3 51.65(9) 6_655 6_655 ?
O4 U1 O3 114.69(9) 6_655 . ?
O4 U1 O3 51.65(9) . . ?
O4 U1 O2 91.41(7) 6_655 . ?
O4 U1 O2 91.41(7) . . ?
O4 U1 O4 165.86(12) 6_655 . ?
O1 U1 O3 92.33(18) . . ?
O1 U1 O3 92.33(18) . 6_655 ?
O1 U1 O2 179.5(2) . . ?
O1 U1 O4 88.53(7) . . ?
O1 U1 O4 88.53(7) . 6_655 ?
O5 U1 O3 173.16(12) 6_655 6_655 ?
O5 U1 O3 121.76(10) . 6_655 ?
O5 U1 O3 173.16(12) . . ?
O5 U1 O3 121.76(10) 6_655 . ?
O5 U1 O2 88.17(17) . . ?
O5 U1 O2 88.17(17) 6_655 . ?
O5 U1 O4 70.49(9) 6_655 . ?
O5 U1 O4 123.45(9) . . ?
O5 U1 O4 123.45(9) 6_655 6_655 ?
O5 U1 O4 70.49(9) . 6_655 ?
O5 U1 O1 92.27(18) . . ?
O5 U1 O1 92.27(18) 6_655 . ?
O5 U1 O5 52.97(14) . 6_655 ?
C9 U1 O3 25.73(10) 6_655 6_655 ?
C9 U1 O3 88.80(10) 6_655 . ?
C9 U1 O3 25.73(10) . . ?
C9 U1 O3 88.80(10) . 6_655 ?
C9 U1 O2 88.70(12) . . ?
C9 U1 O2 88.70(12) 6_655 . ?
C9 U1 O4 25.93(10) . . ?
C9 U1 O4 25.93(10) 6_655 6_655 ?
C9 U1 O4 140.36(10) . 6_655 ?
C9 U1 O4 140.36(10) 6_655 . ?
C9 U1 O1 91.03(12) . . ?
C9 U1 O1 91.03(12) 6_655 . ?
C9 U1 O5 149.06(10) . . ?
C9 U1 O5 96.17(10) . 6_655 ?
C9 U1 O5 96.17(10) 6_655 . ?
C9 U1 O5 149.06(10) 6_655 6_655 ?
C9 U1 C9 114.52(15) 6_655 . ?
C17 U1 O3 147.86(8) . 6_655 ?
C17 U1 O3 147.86(8) . . ?
C17 U1 O2 86.7(2) . . ?
C17 U1 O4 97.00(6) . . ?
C17 U1 O4 97.00(6) . 6_655 ?
C17 U1 O1 93.8(2) . . ?
C17 U1 O5 26.51(7) . 6_655 ?
C17 U1 O5 26.51(7) . . ?
C17 U1 C9 122.56(8) . . ?
C17 U1 C9 122.56(8) . 6_655 ?
C9 O3 U1 96.6(2) . 6_655 ?
C11 N2 Cu1 111.4(2) . 3_655 ?
C6 N2 Cu1 127.7(2) . 3_655 ?
C6 N2 C11 118.8(3) . . ?
N2 Cu1 N2 116.11(16) 3_655 . ?
N1 Cu1 N2 138.85(11) 3_655 . ?
N1 Cu1 N2 81.44(11) 3_655 3_655 ?
N1 Cu1 N2 81.44(11) . . ?
N1 Cu1 N2 138.85(11) . 3_655 ?
N1 Cu1 N1 110.36(17) 3_655 . ?
C1 N3 C5 120.0 . . ?
C9 O4 U1 91.6(2) . 6_655 ?
C17 O5 U1 92.7(3) 6_655 6_655 ?
C12 N1 Cu1 113.9(2) . . ?
C16 N1 Cu1 128.1(2) . . ?
C16 N1 C12 117.8(3) . . ?
C8 C10 C11 119.7(3) . . ?
C10 C11 N2 121.8(3) . . ?
C12 C11 N2 116.6(3) . . ?
C12 C11 C10 121.6(3) . . ?
C6 C7 C8 119.1(3) . . ?
C4 C5 N3 120.0 . . ?
C6 C5 N3 123.6(2) . . ?
C6 C5 C4 116.3(2) . . ?
C3 C4 C5 120.0 . . ?
C7 C8 C10 118.7(3) . . ?
C9 C8 C10 119.3(3) . . ?
C9 C8 C7 121.9(3) . . ?
C7 C6 N2 121.9(3) . . ?
C5 C6 N2 118.0(3) . . ?
C5 C6 C7 120.1(3) . . ?
O3 C9 U1 57.70(19) . 6_655 ?
O4 C9 U1 62.50(19) . 6_655 ?
O4 C9 O3 120.2(3) . . ?
C8 C9 U1 174.7(3) . 6_655 ?
C8 C9 O3 117.8(3) . . ?
C8 C9 O4 122.1(3) . . ?
C11 C12 N1 115.3(3) . . ?
C13 C12 N1 121.8(3) . . ?
C13 C12 C11 122.9(3) . . ?
C14 C13 C12 119.4(4) . . ?
C15 C16 N1 123.4(4) . . ?
C14 C15 C16 118.5(4) . . ?
C15 C14 C13 119.1(4) . . ?
O5 C17 U1 60.8(3) 6_655 . ?
O5 C17 U1 60.8(3) . . ?
O5 C17 O5 121.4(6) . 6_655 ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C1 N3 120.0 . . ?

_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 0.000 0.000 -0.791 249.3 60.9 ?
2 0.000 0.500 -0.060 249.3 60.9 ?
3 0.500 0.000 -0.433 249.3 60.9 ?
4 0.500 0.500 -0.327 249.3 60.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT974_mo_20210524_hzw_91_32_0ma_a 
;
PROBLEM: Check Calcd Negative Resid. Density on        U1      -2.02 eA-3  
RESPONSE: The residual electron density is in close proximity to heavy 
uranium atom sublattice.
;
# end Validation Reply Form
