# Electronic Supplementary Material (ESI) for Organic 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_w
_database_code_depnum_ccdc_archive 'CCDC 2055096'
loop_
_audit_author_name
_audit_author_address
'Yu Mao'
;Nanjing University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-08-22 downloaded from the CCDC.
;
_audit_creation_date             2020-09-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N8 O12 U2, 2(C3 H6 O)'
_chemical_formula_sum            'C30 H30 N8 O14 U2'
_chemical_formula_weight         1202.68
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.6321(10)
_cell_length_b                   15.2595(7)
_cell_length_c                   16.1553(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3607.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8590
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      2.304
_shelx_estimated_absorpt_T_max   0.465
_shelx_estimated_absorpt_T_min   0.344
_exptl_absorpt_coefficient_mu    9.046
_exptl_absorpt_correction_T_max  0.2616
_exptl_absorpt_correction_T_min  0.1180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1510 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.4511.
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    2.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22885
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.067
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.844
_reflns_number_gt                6756
_reflns_number_total             8231
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.904
_refine_diff_density_min         -3.334
_refine_diff_density_rms         0.297
_refine_ls_abs_structure_details 
;
 Flack x determined using 2738 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1456
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O7) \\sim
Ueq, Uanis(O11) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O1)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O12) \\sim Ueq,
Uanis(O14) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O10)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), N2(H2), C12(H12), C9(H9), C5(H5), C16(H16), C10(H10), C24(H24),
 C25(H25), C26(H26), C19(H19), C2(H2A), N6(H6), C17(H17), C18(H18), C27(H27),
 C3(H3), C4(H4)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C14(H14A,H14B,
 H14C)
;
_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
U2 U 0.56856(4) 0.49868(4) 0.47580(6) 0.02052(17) Uani 1 1 d . . . . .
U1 U 0.59088(4) 0.24426(3) 0.55132(4) 0.01962(16) Uani 1 1 d . . . . .
O7 O 0.5383(9) 0.3566(7) 0.4706(8) 0.026(3) Uani 1 1 d . U . . .
N5 N 0.6331(13) 0.1265(9) 0.6619(10) 0.025(4) Uani 1 1 d . . . . .
N3 N 0.5850(13) 0.4517(10) 0.3105(9) 0.028(4) Uani 1 1 d . . . . .
O11 O 0.5673(11) 0.2078(8) 0.3928(10) 0.040(4) Uani 1 1 d . U . . .
O2 O 0.5807(12) 0.5353(10) 0.6359(10) 0.039(4) Uani 1 1 d . U . . .
C11 C 0.6546(17) 0.4014(12) 0.8135(12) 0.032(5) Uani 1 1 d . U . . .
H11 H 0.651680 0.462250 0.825810 0.038 Uiso 1 1 calc R U . . .
O5 O 0.6890(10) 0.4811(7) 0.4746(13) 0.035(3) Uani 1 1 d . U . . .
O1 O 0.6045(9) 0.6362(7) 0.5457(10) 0.030(3) Uani 1 1 d . U . . .
N1 N 0.5789(10) 0.6156(9) 0.3600(9) 0.016(3) Uani 1 1 d . . . . .
O9 O 0.7076(9) 0.2720(8) 0.5341(8) 0.027(3) Uani 1 1 d . U . . .
O4 O 0.4496(9) 0.5201(7) 0.4755(11) 0.028(3) Uani 1 1 d . U . . .
O12 O 0.6143(16) 0.0947(11) 0.3302(10) 0.062(6) Uani 1 1 d . U . . .
O14 O 0.6842(12) 0.6577(10) 0.0557(11) 0.049(4) Uani 1 1 d . U . . .
N2 N 0.6300(14) 0.6622(10) 0.2318(9) 0.028(4) Uani 1 1 d . . . . .
H2 H 0.651613 0.661501 0.180964 0.034 Uiso 1 1 calc R U . . .
N4 N 0.6057(14) 0.6116(10) 0.6238(11) 0.034(4) Uani 1 1 d . . . . .
N7 N 0.6223(11) 0.2926(9) 0.7097(9) 0.022(3) Uani 1 1 d . . . . .
C12 C 0.6253(16) 0.3712(11) 0.7314(11) 0.027(4) Uani 1 1 d . U . . .
H12 H 0.607481 0.414281 0.692143 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6821(15) 0.2612(11) 0.8526(11) 0.028(4) Uani 1 1 d . U . . .
H9 H 0.698931 0.217432 0.891528 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5759(12) 0.7021(11) 0.3598(12) 0.019(4) Uani 1 1 d . U . . .
O8 O 0.4788(11) 0.2097(7) 0.5720(8) 0.032(3) Uani 1 1 d . U . . .
C5 C 0.6201(15) -0.0195(9) 0.6028(13) 0.026(4) Uani 1 1 d . U . . .
H5 H 0.609875 -0.002692 0.546918 0.031 Uiso 1 1 calc R U . . .
O3 O 0.6263(14) 0.6556(9) 0.6837(9) 0.050(5) Uani 1 1 d . U . . .
C6 C 0.6325(14) 0.0398(11) 0.6664(12) 0.024(4) Uani 1 1 d . U . . .
N8 N 0.6071(16) 0.1361(10) 0.3952(13) 0.042(5) Uani 1 1 d . . . . .
O10 O 0.6356(12) 0.1147(9) 0.4692(10) 0.042(4) Uani 1 1 d . U . . .
C16 C 0.5841(16) 0.3733(12) 0.2856(14) 0.034(5) Uani 1 1 d . U . . .
H16 H 0.560098 0.329381 0.321133 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6102(13) 0.5953(11) 0.2819(11) 0.021(4) Uani 1 1 d . U . . .
C10 C 0.6862(15) 0.3448(13) 0.8731(13) 0.031(5) Uani 1 1 d . U . . .
H10 H 0.709195 0.364226 0.924925 0.037 Uiso 1 1 calc R U . . .
O13 O 0.6444(15) 0.0498(11) 0.9794(11) 0.062(5) Uani 1 1 d . U . . .
C28 C 0.6910(13) 0.6935(13) -0.0118(14) 0.033(5) Uani 1 1 d . . . . .
C8 C 0.6519(13) 0.2368(10) 0.7713(10) 0.019(3) Uani 1 1 d . U . . .
C24 C 0.5419(16) 0.7590(12) 0.4215(12) 0.030(4) Uani 1 1 d . U . . .
H24 H 0.518235 0.738741 0.472806 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6163(15) 0.5094(11) 0.2520(12) 0.026(4) Uani 1 1 d . U . . .
C22 C 0.6080(13) 0.7310(10) 0.2799(12) 0.022(4) Uani 1 1 d . U . . .
C7 C 0.6468(15) 0.1515(12) 0.7444(11) 0.026(4) Uani 1 1 d . U . . .
C25 C 0.5459(16) 0.8431(11) 0.4013(14) 0.033(4) Uani 1 1 d . U . . .
H25 H 0.524608 0.886185 0.439175 0.040 Uiso 1 1 calc R U . . .
C26 C 0.5826(15) 0.8698(11) 0.3217(13) 0.030(4) Uani 1 1 d . U . . .
H26 H 0.585279 0.930944 0.310891 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6347(14) 0.0573(9) 1.0551(14) 0.032(4) Uani 1 1 d . . . . .
C19 C 0.6515(17) 0.4876(12) 0.1707(14) 0.033(5) Uani 1 1 d . U . . .
H19 H 0.672150 0.532274 0.134240 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6463(19) -0.0676(13) 0.7787(15) 0.043(5) Uani 1 1 d . U . . .
H2A H 0.652528 -0.084116 0.835148 0.051 Uiso 1 1 calc R U . . .
C29 C 0.709(2) 0.7828(14) -0.024(2) 0.069(8) Uani 1 1 d . U . . .
H29A H 0.654317 0.817085 -0.012068 0.103 Uiso 1 1 calc R U . . .
H29B H 0.727715 0.792421 -0.081716 0.103 Uiso 1 1 calc R U . . .
H29C H 0.758851 0.801162 0.012885 0.103 Uiso 1 1 calc R U . . .
C15 C 0.6283(18) 0.1406(12) 1.0956(15) 0.046(6) Uani 1 1 d . U . . .
H15A H 0.689528 0.160511 1.111428 0.069 Uiso 1 1 calc R U . . .
H15B H 0.590244 0.135023 1.145295 0.069 Uiso 1 1 calc R U . . .
H15C H 0.600642 0.183381 1.057901 0.069 Uiso 1 1 calc R U . . .
N6 N 0.6545(13) 0.0880(9) 0.7995(9) 0.028(4) Uani 1 1 d . . . . .
H6 H 0.663861 0.091998 0.853213 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6185(18) 0.3477(13) 0.2048(14) 0.038(5) Uani 1 1 d . U . . .
H17 H 0.615844 0.287518 0.190097 0.045 Uiso 1 1 calc R U . . .
C30 C 0.678(2) 0.6447(18) -0.0968(15) 0.054(7) Uani 1 1 d . U . . .
H30A H 0.684602 0.581447 -0.088479 0.081 Uiso 1 1 calc R U . . .
H30B H 0.723817 0.665221 -0.136332 0.081 Uiso 1 1 calc R U . . .
H30C H 0.616559 0.657149 -0.118512 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6544(18) 0.4051(13) 0.1487(12) 0.035(5) Uani 1 1 d . U . . .
H18 H 0.679573 0.386460 0.097392 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6136(15) 0.8150(12) 0.2610(12) 0.031(4) Uani 1 1 d . U . . .
H27 H 0.637143 0.835584 0.209729 0.037 Uiso 1 1 calc R U . . .
C1 C 0.6443(16) 0.0151(11) 0.7523(13) 0.030(4) Uani 1 1 d . U . . .
O6 O 0.5429(10) 0.3817(7) 0.5636(7) 0.027(3) Uani 1 1 d . U . . .
C3 C 0.6382(18) -0.1250(12) 0.7154(14) 0.038(5) Uani 1 1 d . U . . .
H3 H 0.642025 -0.185529 0.728540 0.046 Uiso 1 1 calc R U . . .
C14 C 0.625(2) -0.0164(13) 1.1147(15) 0.044(6) Uani 1 1 d . U . . .
H14A H 0.600656 -0.067961 1.085762 0.065 Uiso 1 1 calc R U . . .
H14B H 0.582462 0.000556 1.158925 0.065 Uiso 1 1 calc R U . . .
H14C H 0.684495 -0.030502 1.138629 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6238(17) -0.1018(13) 0.6273(15) 0.038(5) Uani 1 1 d . U . . .
H4 H 0.617093 -0.147273 0.587623 0.045 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
U2 O7 2.214(11) . ?
U2 N3 2.775(15) . ?
U2 O2 2.651(16) . ?
U2 O5 1.782(14) . ?
U2 O1 2.441(12) . ?
U2 N1 2.590(14) . ?
U2 O4 1.771(14) . ?
U2 O6 2.311(12) . ?
U1 O7 2.287(11) . ?
U1 N5 2.607(15) . ?
U1 O11 2.644(16) . ?
U1 O9 1.781(13) . ?
U1 N7 2.702(15) . ?
U1 O8 1.755(15) . ?
U1 O10 2.469(14) . ?
U1 O6 2.221(11) . ?
O7 O6 1.552(16) . ?
N5 C6 1.33(2) . ?
N5 C7 1.40(2) . ?
N3 C16 1.26(2) . ?
N3 C20 1.37(2) . ?
O11 N8 1.24(2) . ?
O2 N4 1.24(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.47(3) . ?
C11 C10 1.37(3) . ?
O1 N4 1.32(2) . ?
N1 C23 1.32(2) . ?
N1 C21 1.38(2) . ?
O12 N8 1.23(2) . ?
O14 C28 1.22(3) . ?
N2 H2 0.8800 . ?
N2 C21 1.33(2) . ?
N2 C22 1.34(2) . ?
N4 O3 1.22(2) . ?
N7 C12 1.25(2) . ?
N7 C8 1.38(2) . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.32(2) . ?
C9 C8 1.44(2) . ?
C23 C24 1.41(3) . ?
C23 C22 1.44(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.38(3) . ?
C5 C4 1.32(2) . ?
C6 C1 1.45(3) . ?
N8 O10 1.31(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.45(3) . ?
C21 C20 1.40(2) . ?
C10 H10 0.9500 . ?
O13 C13 1.24(3) . ?
C28 C29 1.40(3) . ?
C28 C30 1.57(3) . ?
C8 C7 1.37(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.33(2) . ?
C20 C19 1.45(3) . ?
C22 C27 1.32(2) . ?
C7 N6 1.32(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.45(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.37(3) . ?
C13 C15 1.43(2) . ?
C13 C14 1.49(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.31(2) . ?
C2 H2A 0.9500 . ?
C2 C1 1.33(3) . ?
C2 C3 1.35(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N6 H6 0.8800 . ?
N6 C1 1.36(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C18 H18 0.9500 . ?
C27 H27 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.48(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C4 H4 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
O7 U2 N3 74.2(5) . . ?
O7 U2 O2 104.8(5) . . ?
O7 U2 O1 154.5(5) . . ?
O7 U2 N1 131.2(5) . . ?
O7 U2 O6 40.0(4) . . ?
O2 U2 N3 170.7(5) . . ?
O5 U2 O7 92.9(5) . . ?
O5 U2 N3 82.2(7) . . ?
O5 U2 O2 88.6(7) . . ?
O5 U2 O1 85.5(5) . . ?
O5 U2 N1 92.2(7) . . ?
O5 U2 O6 92.9(7) . . ?
O1 U2 N3 130.5(5) . . ?
O1 U2 O2 49.7(5) . . ?
O1 U2 N1 74.3(5) . . ?
N1 U2 N3 58.5(4) . . ?
N1 U2 O2 123.8(4) . . ?
O4 U2 O7 89.1(5) . . ?
O4 U2 N3 97.5(7) . . ?
O4 U2 O2 91.7(7) . . ?
O4 U2 O5 177.9(6) . . ?
O4 U2 O1 93.1(5) . . ?
O4 U2 N1 85.9(5) . . ?
O4 U2 O6 89.1(6) . . ?
O6 U2 N3 113.9(4) . . ?
O6 U2 O2 64.8(4) . . ?
O6 U2 O1 114.5(5) . . ?
O6 U2 N1 170.2(4) . . ?
O7 U1 N5 170.6(5) . . ?
O7 U1 O11 64.0(4) . . ?
O7 U1 N7 113.1(4) . . ?
O7 U1 O10 112.6(5) . . ?
N5 U1 O11 123.3(4) . . ?
N5 U1 N7 59.9(4) . . ?
O11 U1 N7 175.6(4) . . ?
O9 U1 O7 93.2(5) . . ?
O9 U1 N5 92.5(6) . . ?
O9 U1 O11 91.4(6) . . ?
O9 U1 N7 85.4(5) . . ?
O9 U1 O10 81.5(6) . . ?
O9 U1 O6 95.3(6) . . ?
O8 U1 O7 91.1(5) . . ?
O8 U1 N5 83.3(6) . . ?
O8 U1 O11 89.9(6) . . ?
O8 U1 O9 175.7(5) . . ?
O8 U1 N7 93.5(6) . . ?
O8 U1 O10 96.3(6) . . ?
O8 U1 O6 88.3(5) . . ?
O10 U1 N5 75.7(5) . . ?
O10 U1 O11 49.1(5) . . ?
O10 U1 N7 133.0(5) . . ?
O6 U1 O7 40.2(4) . . ?
O6 U1 N5 131.6(5) . . ?
O6 U1 O11 104.2(4) . . ?
O6 U1 N7 73.2(4) . . ?
O6 U1 O10 152.7(5) . . ?
U2 O7 U1 130.2(6) . . ?
O6 O7 U2 73.3(6) . . ?
O6 O7 U1 67.6(6) . . ?
C6 N5 U1 136.4(13) . . ?
C6 N5 C7 102.7(15) . . ?
C7 N5 U1 119.9(11) . . ?
C16 N3 U2 123.4(14) . . ?
C16 N3 C20 113.1(17) . . ?
C20 N3 U2 121.8(12) . . ?
N8 O11 U1 95.4(13) . . ?
N4 O2 U2 93.7(13) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(17) . . ?
N4 O1 U2 101.6(9) . . ?
C23 N1 U2 133.5(12) . . ?
C23 N1 C21 103.6(15) . . ?
C21 N1 U2 121.7(10) . . ?
C21 N2 H2 129.4 . . ?
C21 N2 C22 101.3(15) . . ?
C22 N2 H2 129.4 . . ?
O2 N4 O1 114.6(17) . . ?
O3 N4 O2 117.9(18) . . ?
O3 N4 O1 127.5(16) . . ?
C12 N7 U1 122.2(11) . . ?
C12 N7 C8 112.2(15) . . ?
C8 N7 U1 124.6(10) . . ?
C11 C12 H12 117.8 . . ?
N7 C12 C11 124.4(16) . . ?
N7 C12 H12 117.8 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.6(17) . . ?
C8 C9 H9 120.2 . . ?
N1 C23 C24 128.6(18) . . ?
N1 C23 C22 107.2(15) . . ?
C24 C23 C22 124.0(16) . . ?
C6 C5 H5 123.4 . . ?
C4 C5 H5 123.4 . . ?
C4 C5 C6 113.3(19) . . ?
N5 C6 C5 127.9(18) . . ?
N5 C6 C1 108.2(15) . . ?
C5 C6 C1 123.9(16) . . ?
O11 N8 O10 113.5(17) . . ?
O12 N8 O11 118(2) . . ?
O12 N8 O10 128.6(18) . . ?
N8 O10 U1 101.9(11) . . ?
N3 C16 H16 118.7 . . ?
N3 C16 C17 123(2) . . ?
C17 C16 H16 118.7 . . ?
N1 C21 C20 123.2(16) . . ?
N2 C21 N1 117.0(15) . . ?
N2 C21 C20 119.6(17) . . ?
C11 C10 H10 122.7 . . ?
C9 C10 C11 114.7(19) . . ?
C9 C10 H10 122.7 . . ?
O14 C28 C29 125(3) . . ?
O14 C28 C30 123.9(19) . . ?
C29 C28 C30 111(2) . . ?
N7 C8 C9 126.7(14) . . ?
C7 C8 N7 109.9(15) . . ?
C7 C8 C9 123.5(16) . . ?
C23 C24 H24 123.0 . . ?
C25 C24 C23 113.9(19) . . ?
C25 C24 H24 123.0 . . ?
N3 C20 C21 110.0(17) . . ?
N3 C20 C19 126.6(16) . . ?
C21 C20 C19 123.3(17) . . ?
N2 C22 C23 110.9(15) . . ?
C27 C22 N2 127.6(19) . . ?
C27 C22 C23 121.5(17) . . ?
C8 C7 N5 124.4(16) . . ?
N6 C7 N5 117.1(16) . . ?
N6 C7 C8 118.5(16) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(19) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 117.0 . . ?
C27 C26 C25 126.0(16) . . ?
C27 C26 H26 117.0 . . ?
O13 C13 C15 122.8(18) . . ?
O13 C13 C14 125.5(17) . . ?
C15 C13 C14 112(2) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 C20 118.6(19) . . ?
C18 C19 H19 120.7 . . ?
C1 C2 H2A 124.2 . . ?
C1 C2 C3 112(2) . . ?
C3 C2 H2A 124.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 N6 H6 128.9 . . ?
C7 N6 C1 102.3(15) . . ?
C1 N6 H6 128.9 . . ?
C16 C17 H17 118.0 . . ?
C18 C17 C16 123.9(18) . . ?
C18 C17 H17 118.0 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C18 C17 115(2) . . ?
C19 C18 H18 122.5 . . ?
C17 C18 H18 122.5 . . ?
C22 C27 C26 114.0(18) . . ?
C22 C27 H27 123.0 . . ?
C26 C27 H27 123.0 . . ?
C2 C1 C6 123.8(19) . . ?
C2 C1 N6 126(2) . . ?
N6 C1 C6 109.8(15) . . ?
U1 O6 U2 128.5(6) . . ?
O7 O6 U2 66.6(6) . . ?
O7 O6 U1 72.2(6) . . ?
C2 C3 H3 117.1 . . ?
C2 C3 C4 125.8(19) . . ?
C4 C3 H3 117.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?

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
U2 O7 O6 U1 -148.4(5) . . . . ?
U2 N3 C16 C17 -161.7(16) . . . . ?
U2 N3 C20 C21 -18(2) . . . . ?
U2 N3 C20 C19 161.7(17) . . . . ?
U2 O2 N4 O1 6.2(18) . . . . ?
U2 O2 N4 O3 -175.4(18) . . . . ?
U2 O1 N4 O2 -7(2) . . . . ?
U2 O1 N4 O3 175(2) . . . . ?
U2 N1 C23 C24 -19(3) . . . . ?
U2 N1 C23 C22 165.9(12) . . . . ?
U2 N1 C21 N2 -167.2(13) . . . . ?
U2 N1 C21 C20 17(3) . . . . ?
U1 O7 O6 U2 148.4(5) . . . . ?
U1 N5 C6 C5 11(4) . . . . ?
U1 N5 C6 C1 -166.9(16) . . . . ?
U1 N5 C7 C8 -9(3) . . . . ?
U1 N5 C7 N6 170.2(15) . . . . ?
U1 O11 N8 O12 -178(2) . . . . ?
U1 O11 N8 O10 2.2(19) . . . . ?
U1 N7 C12 C11 -171.0(16) . . . . ?
U1 N7 C8 C9 170.3(16) . . . . ?
U1 N7 C8 C7 -11(2) . . . . ?
N5 C6 C1 C2 179(2) . . . . ?
N5 C6 C1 N6 -2(3) . . . . ?
N5 C7 N6 C1 -1(3) . . . . ?
N3 C16 C17 C18 0(4) . . . . ?
N3 C20 C19 C18 0(4) . . . . ?
O11 N8 O10 U1 -2(2) . . . . ?
N1 C23 C24 C25 -177.8(19) . . . . ?
N1 C23 C22 N2 0(2) . . . . ?
N1 C23 C22 C27 -179.5(18) . . . . ?
N1 C21 C20 N3 1(3) . . . . ?
N1 C21 C20 C19 -178(2) . . . . ?
O12 N8 O10 U1 178(2) . . . . ?
N2 C21 C20 N3 -174.3(18) . . . . ?
N2 C21 C20 C19 6(3) . . . . ?
N2 C22 C27 C26 177(2) . . . . ?
N7 C8 C7 N5 13(3) . . . . ?
N7 C8 C7 N6 -166.5(19) . . . . ?
C12 C11 C10 C9 -4(3) . . . . ?
C12 N7 C8 C9 1(3) . . . . ?
C12 N7 C8 C7 179.7(19) . . . . ?
C9 C8 C7 N5 -168(2) . . . . ?
C9 C8 C7 N6 12(3) . . . . ?
C23 N1 C21 N2 2(2) . . . . ?
C23 N1 C21 C20 -174.1(19) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C23 C22 C27 C26 -3(3) . . . . ?
C5 C6 C1 C2 1(4) . . . . ?
C5 C6 C1 N6 -180(2) . . . . ?
C6 N5 C7 C8 -180(2) . . . . ?
C6 N5 C7 N6 0(3) . . . . ?
C6 C5 C4 C3 1(3) . . . . ?
C16 N3 C20 C21 176.5(19) . . . . ?
C16 N3 C20 C19 -4(3) . . . . ?
C16 C17 C18 C19 -4(4) . . . . ?
C21 N1 C23 C24 174.3(19) . . . . ?
C21 N1 C23 C22 -1.0(19) . . . . ?
C21 N2 C22 C23 1(2) . . . . ?
C21 N2 C22 C27 -180(2) . . . . ?
C21 C20 C19 C18 180(2) . . . . ?
C10 C11 C12 N7 3(4) . . . . ?
C10 C9 C8 N7 -3(3) . . . . ?
C10 C9 C8 C7 179(2) . . . . ?
C8 N7 C12 C11 -1(3) . . . . ?
C8 C9 C10 C11 4(3) . . . . ?
C8 C7 N6 C1 179(2) . . . . ?
C24 C23 C22 N2 -175.4(18) . . . . ?
C24 C23 C22 C27 5(3) . . . . ?
C24 C25 C26 C27 1(4) . . . . ?
C20 N3 C16 C17 4(3) . . . . ?
C20 C19 C18 C17 3(3) . . . . ?
C22 N2 C21 N1 -1(2) . . . . ?
C22 N2 C21 C20 174.5(19) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C7 N5 C6 C5 179(2) . . . . ?
C7 N5 C6 C1 1(2) . . . . ?
C7 N6 C1 C6 1(3) . . . . ?
C7 N6 C1 C2 -180(3) . . . . ?
C25 C26 C27 C22 0(3) . . . . ?
C2 C3 C4 C5 2(4) . . . . ?
C1 C2 C3 C4 -3(4) . . . . ?
C3 C2 C1 C6 2(4) . . . . ?
C3 C2 C1 N6 -177(2) . . . . ?
C4 C5 C6 N5 180(2) . . . . ?
C4 C5 C6 C1 -3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
