# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cu_1026_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2049390'
loop_
_audit_author_name
_audit_author_address
'Dongxu gu'
;hainan university
China
;
_audit_update_record             
;
2020-12-30 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H32 N4 O26 U5'
_chemical_formula_sum            'C40 H32 N4 O26 U5'
_chemical_formula_weight         2174.84
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2745(3)
_cell_length_b                   11.2321(4)
_cell_length_c                   11.9901(4)
_cell_angle_alpha                74.880(2)
_cell_angle_beta                 77.193(2)
_cell_angle_gamma                86.947(2)
_cell_volume                     1302.56(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      3.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    43.930
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0065
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1543 before and 0.1066 after correction.
The Ratio of minimum to maximum transmission is 0.0745.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32531
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.881
_diffrn_reflns_theta_min         3.911
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                4569
_reflns_number_total             5306
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.523
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.599
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1601P)²+16.9731P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2195
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C9(H9), C16(H16), C20(H20), C19(H19), C15(H15), C10(H10),
 C4(H4), C3(H3), C6(H6), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.35672(5) 0.52942(5) 0.92763(4) 0.0353(2) Uani 1 1 d . . . . .
U2 U 0.24272(6) 0.39597(6) 1.25171(4) 0.0420(2) Uani 1 1 d . . . . .
U3 U 0.0000 0.5000 1.0000 0.0472(3) Uani 1 2 d S . P . .
O7 O 0.4175(11) 0.4652(12) 1.1067(10) 0.041(3) Uani 1 1 d . . . . .
O6 O 0.1649(11) 0.4547(12) 1.0785(10) 0.041(3) Uani 1 1 d . . . . .
O1 O 0.3870(13) 0.6197(14) 0.7160(10) 0.051(3) Uani 1 1 d . . . . .
O11 O 0.1887(16) 0.5420(16) 1.2739(13) 0.059(4) Uani 1 1 d . . . . .
O5 O 0.1413(13) 0.5649(16) 0.8666(11) 0.056(4) Uani 1 1 d . . . . .
O13 O 0.3654(14) 0.3805(14) 0.9004(12) 0.052(3) Uani 1 1 d . . . . .
O12 O 0.3403(14) 0.6849(12) 0.9449(11) 0.048(3) Uani 1 1 d . . . . .
O9 O 0.2925(18) 0.2424(14) 1.2455(15) 0.067(4) Uani 1 1 d . . . . .
N1 N 0.3986(14) 0.7512(14) 0.2850(12) 0.039(3) Uani 1 1 d . . . . .
O2 O 0.4023(15) 0.4050(17) 1.3690(12) 0.064(4) Uani 1 1 d . . . . .
C13 C 0.554(2) 0.695(2) 0.4064(15) 0.051(4) Uani 1 1 d . . . . .
H13 H 0.6443 0.6855 0.4141 0.062 Uiso 1 1 calc R U . . .
O8 O 0.137(2) 0.317(2) 1.4712(18) 0.085(5) Uani 1 1 d . U . A 2
C14 C 0.5230(19) 0.7369(19) 0.2933(15) 0.046(4) Uani 1 1 d . . . . .
H14 H 0.5923 0.7544 0.2241 0.055 Uiso 1 1 calc R U . . .
N2 N 0.2117(18) -0.0109(17) 0.7574(16) 0.056(4) Uani 1 1 d . . . . .
C9 C 0.507(2) -0.0642(19) 0.6126(17) 0.053(4) Uani 1 1 d . . . . .
H9 H 0.5123 -0.1101 0.6902 0.064 Uiso 1 1 calc R U . . .
C8 C 0.381(2) -0.0416(19) 0.5858(19) 0.057(5) Uani 1 1 d . . . . .
C17 C 0.3704(19) 0.7808(16) 0.1613(14) 0.041(4) Uani 1 1 d . . . . .
H17A H 0.3994 0.7104 0.1263 0.050 Uiso 1 1 calc R U . . .
H17B H 0.2730 0.7904 0.1673 0.050 Uiso 1 1 calc R U . . .
C16 C 0.291(2) 0.7271(16) 0.3791(14) 0.043(4) Uani 1 1 d . . . . .
H16 H 0.2022 0.7371 0.3682 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4817(19) 0.6266(18) 0.6296(16) 0.043(4) Uani 1 1 d . . . . .
C12 C 0.450(2) 0.6681(15) 0.5067(13) 0.042(4) Uani 1 1 d . . . . .
C20 C 0.4749(19) 1.1146(18) 0.0262(16) 0.045(4) Uani 1 1 d . . . . .
H20 H 0.4563 1.1921 0.0441 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4379(19) 0.8930(19) 0.0821(15) 0.046(4) Uani 1 1 d . . . . .
C19 C 0.4162(18) 1.0048(17) 0.1073(15) 0.044(4) Uani 1 1 d . . . . .
H19 H 0.3605 1.0096 0.1806 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3198(19) 0.6869(18) 0.4925(14) 0.044(4) Uani 1 1 d . . . . .
H15 H 0.2485 0.6726 0.5603 0.052 Uiso 1 1 calc R U . . .
C7 C 0.257(3) -0.089(2) 0.672(2) 0.065(6) Uani 1 1 d . . . . .
H7A H 0.2720 -0.1747 0.7160 0.078 Uiso 1 1 calc R U . . .
H7B H 0.1857 -0.0920 0.6285 0.078 Uiso 1 1 calc R U . . .
C10 C 0.625(2) -0.023(2) 0.5320(19) 0.054(5) Uani 1 1 d . . . . .
H10 H 0.7082 -0.0383 0.5551 0.065 Uiso 1 1 calc R U . . .
O10 O 0.017(2) 0.289(2) 1.290(2) 0.105(7) Uani 1 1 d . . . . .
C4 C 0.164(2) 0.104(2) 0.7151(18) 0.061(5) Uani 1 1 d . . . . .
H4 H 0.1619 0.1337 0.6336 0.073 Uiso 1 1 calc R U . . .
C3 C 0.120(2) 0.174(2) 0.7897(18) 0.059(5) Uani 1 1 d . . . . .
H3 H 0.0875 0.2544 0.7590 0.071 Uiso 1 1 calc R U . . .
C6 C 0.220(2) -0.054(2) 0.8720(19) 0.057(5) Uani 1 1 d . . . . .
H6 H 0.2593 -0.1320 0.8984 0.069 Uiso 1 1 calc R U . . .
C2 C 0.118(2) 0.138(2) 0.908(2) 0.054(5) Uani 1 1 d . . . . .
C5 C 0.170(2) 0.018(2) 0.951(2) 0.061(5) Uani 1 1 d . . . . .
H5 H 0.1707 -0.0127 1.0326 0.073 Uiso 1 1 calc R U . . .
O4 O 0.064(2) 0.1661(18) 1.1016(15) 0.076(5) Uani 1 1 d . . . . .
O3 O 0.0237(16) 0.3146(18) 0.9513(16) 0.069(4) Uani 1 1 d . . . . .
C1 C 0.067(2) 0.208(3) 1.002(2) 0.071(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U1 3.6847(10) 2_667 ?
U1 U2 3.7214(7) . ?
U1 U3 3.5867(5) . ?
U1 O7 2.265(11) 2_667 ?
U1 O7 2.293(12) . ?
U1 O6 2.380(11) . ?
U1 O1 2.430(11) . ?
U1 O5 2.463(13) . ?
U1 O13 1.780(15) . ?
U1 O12 1.807(14) . ?
U2 O7 2.216(11) . ?
U2 O6 2.314(11) . ?
U2 O11 1.771(16) . ?
U2 O9 1.789(17) . ?
U2 O2 2.406(16) . ?
U2 O8 2.55(2) . ?
U2 O10 2.57(2) . ?
U3 U1 3.5867(5) 2_567 ?
U3 O6 2.093(12) . ?
U3 O6 2.093(12) 2_567 ?
U3 O5 1.917(13) . ?
U3 O5 1.917(13) 2_567 ?
U3 O3 2.292(18) . ?
U3 O3 2.292(18) 2_567 ?
O7 U1 2.265(11) 2_667 ?
O1 C11 1.24(2) . ?
N1 C14 1.30(2) . ?
N1 C17 1.52(2) . ?
N1 C16 1.37(2) . ?
O2 C11 1.23(2) 2_667 ?
C13 H13 0.9500 . ?
C13 C14 1.42(3) . ?
C13 C12 1.40(3) . ?
C14 H14 0.9500 . ?
N2 C7 1.51(3) . ?
N2 C4 1.37(3) . ?
N2 C6 1.35(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.40(3) . ?
C9 C10 1.39(3) . ?
C8 C7 1.47(4) . ?
C8 C10 1.42(3) 2_656 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.47(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.41(2) . ?
C11 O2 1.23(2) 2_667 ?
C11 C12 1.53(2) . ?
C12 C15 1.38(3) . ?
C20 H20 0.9500 . ?
C20 C18 1.42(3) 2_675 ?
C20 C19 1.42(3) . ?
C18 C20 1.42(3) 2_675 ?
C18 C19 1.36(3) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 C8 1.42(3) 2_656 ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.33(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.36(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.40(3) . ?
C2 C5 1.43(3) . ?
C2 C1 1.53(4) . ?
C5 H5 0.9500 . ?
O4 C1 1.16(3) . ?
O3 C1 1.30(3) . ?

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
U1 U1 U2 69.381(16) 2_667 . ?
U3 U1 U1 140.06(2) . 2_667 ?
U3 U1 U2 70.676(12) . . ?
O7 U1 U1 36.3(3) 2_667 2_667 ?
O7 U1 U1 35.8(3) . 2_667 ?
O7 U1 U2 33.7(3) . . ?
O7 U1 U2 105.6(3) 2_667 . ?
O7 U1 U3 104.3(3) . . ?
O7 U1 U3 175.6(3) 2_667 . ?
O7 U1 O7 72.1(5) 2_667 . ?
O7 U1 O6 70.7(4) . . ?
O7 U1 O6 142.0(4) 2_667 . ?
O7 U1 O1 85.1(4) 2_667 . ?
O7 U1 O1 156.8(4) . . ?
O7 U1 O5 153.5(4) 2_667 . ?
O7 U1 O5 134.2(4) . . ?
O6 U1 U1 106.2(3) . 2_667 ?
O6 U1 U2 36.9(3) . . ?
O6 U1 U3 34.0(3) . . ?
O6 U1 O1 132.5(4) . . ?
O6 U1 O5 64.3(4) . . ?
O1 U1 U1 121.3(3) . 2_667 ?
O1 U1 U2 169.3(3) . . ?
O1 U1 U3 98.6(3) . . ?
O1 U1 O5 68.5(4) . . ?
O5 U1 U1 169.8(3) . 2_667 ?
O5 U1 U2 100.8(3) . . ?
O5 U1 U3 30.3(3) . . ?
O13 U1 U1 93.0(5) . 2_667 ?
O13 U1 U2 91.5(4) . . ?
O13 U1 U3 88.2(5) . . ?
O13 U1 O7 89.6(6) . 2_667 ?
O13 U1 O7 95.3(6) . . ?
O13 U1 O6 86.4(5) . . ?
O13 U1 O1 88.9(6) . . ?
O13 U1 O5 89.9(6) . . ?
O13 U1 O12 175.0(6) . . ?
O12 U1 U1 91.6(5) . 2_667 ?
O12 U1 U2 91.9(4) . . ?
O12 U1 U3 89.5(4) . . ?
O12 U1 O7 93.1(6) . 2_667 ?
O12 U1 O7 89.6(5) . . ?
O12 U1 O6 94.2(5) . . ?
O12 U1 O1 87.1(5) . . ?
O12 U1 O5 85.8(6) . . ?
O7 U2 U1 35.1(3) . . ?
O7 U2 O6 73.2(4) . . ?
O7 U2 O2 81.1(5) . . ?
O7 U2 O8 151.1(6) . . ?
O7 U2 O10 140.6(7) . . ?
O6 U2 U1 38.2(3) . . ?
O6 U2 O2 152.3(5) . . ?
O6 U2 O8 135.4(5) . . ?
O6 U2 O10 72.3(7) . . ?
O11 U2 U1 91.6(5) . . ?
O11 U2 O7 96.2(6) . . ?
O11 U2 O6 86.5(6) . . ?
O11 U2 O9 174.1(7) . . ?
O11 U2 O2 85.9(7) . . ?
O11 U2 O8 84.3(7) . . ?
O11 U2 O10 100.3(8) . . ?
O9 U2 U1 94.4(5) . . ?
O9 U2 O7 88.5(6) . . ?
O9 U2 O6 98.4(7) . . ?
O9 U2 O2 91.2(8) . . ?
O9 U2 O8 89.9(8) . . ?
O9 U2 O10 78.1(9) . . ?
O2 U2 U1 115.5(3) . . ?
O2 U2 O8 70.1(6) . . ?
O2 U2 O10 135.3(7) . . ?
O8 U2 U1 172.9(5) . . ?
O8 U2 O10 66.7(8) . . ?
O10 U2 U1 108.5(6) . . ?
U1 U3 U1 180.0 2_567 . ?
O6 U3 U1 39.5(3) . . ?
O6 U3 U1 39.5(3) 2_567 2_567 ?
O6 U3 U1 140.5(3) 2_567 . ?
O6 U3 U1 140.5(3) . 2_567 ?
O6 U3 O6 180.0 2_567 . ?
O6 U3 O3 91.5(5) . 2_567 ?
O6 U3 O3 88.5(5) . . ?
O6 U3 O3 88.5(5) 2_567 2_567 ?
O6 U3 O3 91.5(5) 2_567 . ?
O5 U3 U1 40.4(4) 2_567 2_567 ?
O5 U3 U1 40.4(4) . . ?
O5 U3 U1 139.6(4) 2_567 . ?
O5 U3 U1 139.6(4) . 2_567 ?
O5 U3 O6 79.9(5) . . ?
O5 U3 O6 100.1(5) . 2_567 ?
O5 U3 O6 79.9(5) 2_567 2_567 ?
O5 U3 O6 100.1(5) 2_567 . ?
O5 U3 O5 180.0(6) 2_567 . ?
O5 U3 O3 91.3(7) 2_567 . ?
O5 U3 O3 88.7(7) 2_567 2_567 ?
O5 U3 O3 91.3(7) . 2_567 ?
O5 U3 O3 88.7(7) . . ?
O3 U3 U1 91.5(4) 2_567 . ?
O3 U3 U1 88.5(4) 2_567 2_567 ?
O3 U3 U1 91.5(4) . 2_567 ?
O3 U3 U1 88.5(4) . . ?
O3 U3 O3 180.0 2_567 . ?
U1 O7 U1 107.9(5) 2_667 . ?
U2 O7 U1 140.3(6) . 2_667 ?
U2 O7 U1 111.2(5) . . ?
U2 O6 U1 104.9(4) . . ?
U3 O6 U1 106.5(5) . . ?
U3 O6 U2 147.3(6) . . ?
C11 O1 U1 134.6(12) . . ?
U3 O5 U1 109.3(6) . . ?
C14 N1 C17 117.1(14) . . ?
C14 N1 C16 124.8(15) . . ?
C16 N1 C17 117.6(14) . . ?
C11 O2 U2 137.1(14) 2_667 . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(18) . . ?
N1 C14 C13 119.4(17) . . ?
N1 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C4 N2 C7 117.8(19) . . ?
C6 N2 C7 120.2(19) . . ?
C6 N2 C4 122(2) . . ?
C8 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C10 C9 C8 124(2) . . ?
C9 C8 C7 123(2) . . ?
C9 C8 C10 117(2) . 2_656 ?
C10 C8 C7 120(2) 2_656 . ?
N1 C17 H17A 108.9 . . ?
N1 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 N1 113.3(14) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
N1 C16 H16 121.6 . . ?
N1 C16 C15 116.7(17) . . ?
C15 C16 H16 121.6 . . ?
O1 C11 C12 117.1(16) . . ?
O2 C11 O1 127.4(17) 2_667 . ?
O2 C11 C12 115.2(17) 2_667 . ?
C13 C12 C11 119.5(17) . . ?
C15 C12 C13 118.9(15) . . ?
C15 C12 C11 121.4(16) . . ?
C18 C20 H20 120.4 2_675 . ?
C19 C20 H20 120.4 . . ?
C19 C20 C18 119.3(18) . 2_675 ?
C20 C18 C17 118.9(18) 2_675 . ?
C19 C18 C17 121.9(17) . . ?
C19 C18 C20 119.2(18) . 2_675 ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.5(17) . . ?
C18 C19 H19 119.2 . . ?
C16 C15 H15 119.5 . . ?
C12 C15 C16 121.0(16) . . ?
C12 C15 H15 119.5 . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C8 C7 N2 112(2) . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C9 C10 C8 119(2) . 2_656 ?
C9 C10 H10 120.5 . . ?
C8 C10 H10 120.5 2_656 . ?
N2 C4 H4 120.4 . . ?
C3 C4 N2 119.1(19) . . ?
C3 C4 H4 120.4 . . ?
C4 C3 H3 118.2 . . ?
C4 C3 C2 124(2) . . ?
C2 C3 H3 118.2 . . ?
N2 C6 H6 120.5 . . ?
N2 C6 C5 119(2) . . ?
C5 C6 H6 120.5 . . ?
C3 C2 C5 117(2) . . ?
C3 C2 C1 128(2) . . ?
C5 C2 C1 115(2) . . ?
C6 C5 C2 119(2) . . ?
C6 C5 H5 120.3 . . ?
C2 C5 H5 120.3 . . ?
C1 O3 U3 132.4(18) . . ?
O4 C1 C2 123(3) . . ?
O4 C1 O3 129(3) . . ?
O3 C1 C2 108(2) . . ?

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 C11 O2 -7(3) . . . 2_667 ?
U1 O1 C11 C12 167.0(12) . . . . ?
U3 O3 C1 C2 -155.1(14) . . . . ?
U3 O3 C1 O4 28(4) . . . . ?
O1 C11 C12 C13 170.6(18) . . . . ?
O1 C11 C12 C15 -5(3) . . . . ?
N1 C17 C18 C20 123.0(17) . . . 2_675 ?
N1 C17 C18 C19 -59(2) . . . . ?
N1 C16 C15 C12 -3(3) . . . . ?
O2 C11 C12 C13 -15(3) 2_667 . . . ?
O2 C11 C12 C15 169.4(19) 2_667 . . . ?
C13 C12 C15 C16 3(3) . . . . ?
C14 N1 C17 C18 -58(2) . . . . ?
C14 N1 C16 C15 2(3) . . . . ?
C14 C13 C12 C11 -178.1(18) . . . . ?
C14 C13 C12 C15 -2(3) . . . . ?
N2 C4 C3 C2 -1(4) . . . . ?
N2 C6 C5 C2 -3(3) . . . . ?
C9 C8 C7 N2 81(3) . . . . ?
C8 C9 C10 C8 -2(3) . . . 2_656 ?
C17 N1 C14 C13 -172.6(17) . . . . ?
C17 N1 C16 C15 173.3(16) . . . . ?
C17 C18 C19 C20 -175.6(17) . . . . ?
C16 N1 C14 C13 -1(3) . . . . ?
C16 N1 C17 C18 129.8(18) . . . . ?
C11 C12 C15 C16 178.9(17) . . . . ?
C12 C13 C14 N1 1(3) . . . . ?
C20 C18 C19 C20 2(3) 2_675 . . . ?
C18 C20 C19 C18 -2(3) 2_675 . . . ?
C7 N2 C4 C3 178(2) . . . . ?
C7 N2 C6 C5 -176(2) . . . . ?
C10 C9 C8 C7 178(2) . . . . ?
C10 C9 C8 C10 2(3) . . . 2_656 ?
C10 C8 C7 N2 -104(2) 2_656 . . . ?
C4 N2 C7 C8 70(3) . . . . ?
C4 N2 C6 C5 4(3) . . . . ?
C4 C3 C2 C5 1(3) . . . . ?
C4 C3 C2 C1 -178(2) . . . . ?
C3 C2 C5 C6 1(3) . . . . ?
C3 C2 C1 O4 176(2) . . . . ?
C3 C2 C1 O3 -1(3) . . . . ?
C6 N2 C7 C8 -109(2) . . . . ?
C6 N2 C4 C3 -2(3) . . . . ?
C5 C2 C1 O4 -4(4) . . . . ?
C5 C2 C1 O3 179.6(19) . . . . ?
C1 C2 C5 C6 -179.6(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
