# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_u
_database_code_depnum_ccdc_archive 'CCDC 2008315'
loop_
_audit_author_name
_audit_author_address
'Grigory Andreev'
;Institute of Physical Chemistry and Electrochemistry 
Russia
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_u                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Data completeness is 99.6%, which is enough
for a good refinement of data. Most of the missing reflections were excluded in order to avoid problems related to
extinction and saturation common to low theta reflections 
;
_vrf_PLAT971_u                   
;
PROBLEM: Check Calcd Resid. Dens.  0.57A   From N1              2.57 eA-3  
RESPONSE: The residual density is caused by the high disorder of the imidazolium cations 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 N4 O24 U3'
_chemical_formula_weight         1640.75

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4843(6)
_cell_length_b                   12.6359(10)
_cell_length_c                   12.9071(10)
_cell_angle_alpha                118.091(2)
_cell_angle_beta                 92.772(3)
_cell_angle_gamma                90.816(3)
_cell_volume                     1218.22(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4093
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      29.55

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_F_000             754
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.032
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19331
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.225
_diffrn_reflns_theta_max         33.174
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9090
_reflns_number_gt                6547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9090
_refine_ls_number_parameters     304
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.000000 1.000000 0.000000 0.01984(7) Uani 1 2 d S . P . .
U2 U 0.02070(2) 0.75185(2) 0.16574(2) 0.01882(6) Uani 1 1 d . . . . .
O6 O 0.0132(5) 1.0526(4) 0.2019(4) 0.0288(9) Uani 1 1 d . . . . .
O7 O 0.1193(5) 0.9547(3) 0.2911(3) 0.0239(8) Uani 1 1 d . . . . .
O9 O -0.0904(5) 1.1223(5) 0.4811(4) 0.0396(11) Uani 1 1 d . . . . .
O11 O 0.2053(5) 0.7012(4) 0.1910(4) 0.0336(10) Uani 1 1 d . . . . .
O8 O 0.0552(6) 1.1980(4) 0.6502(4) 0.0394(12) Uani 1 1 d . . . . .
O2 O -0.0309(5) 1.3934(4) 0.0371(4) 0.0286(9) Uani 1 1 d . . . . .
O10 O -0.1629(5) 0.7996(4) 0.1360(4) 0.0329(10) Uani 1 1 d . . . . .
C2 C -0.3254(6) 1.2979(4) 0.0745(5) 0.0201(10) Uani 1 1 d . . . . .
O4 O -0.1677(6) 1.1722(4) 0.1220(4) 0.0374(11) Uani 1 1 d . . . . .
C1 C -0.2970(7) 1.4167(5) 0.0951(5) 0.0213(11) Uani 1 1 d . . . . .
O3 O -0.1144(6) 1.5764(4) 0.1461(4) 0.0396(12) Uani 1 1 d . . . . .
O1 O 0.1784(5) 1.0849(4) 0.0314(4) 0.0335(10) Uani 1 1 d . . . . .
C16 C 0.0290(8) 1.1735(5) 0.5429(5) 0.0258(12) Uani 1 1 d . . . . .
C9 C 0.1838(7) 1.1614(5) 0.3732(5) 0.0210(10) Uani 1 1 d . . . . .
C8 C -0.2007(7) 1.2084(5) 0.0492(5) 0.0221(11) Uani 1 1 d . . . . .
C7 C -0.1344(7) 1.4647(5) 0.0908(5) 0.0235(11) Uani 1 1 d . . . . .
C10 C 0.1618(7) 1.2141(5) 0.4939(5) 0.0255(12) Uani 1 1 d . . . . .
C6 C -0.4236(8) 1.4925(6) 0.1220(6) 0.0315(13) Uani 1 1 d . . . . .
H6 H -0.405266 1.571771 0.138396 0.038 Uiso 1 1 calc R U . . .
C3 C -0.4767(7) 1.2618(5) 0.0824(6) 0.0321(14) Uani 1 1 d . . . . .
H3 H -0.495054 1.184510 0.071755 0.039 Uiso 1 1 calc R U . . .
C15 C 0.0974(6) 1.0485(5) 0.2832(4) 0.0183(10) Uani 1 1 d . . . . .
C5 C -0.5739(8) 1.4540(6) 0.1250(6) 0.0368(15) Uani 1 1 d . . . . .
H5 H -0.657318 1.505157 0.139950 0.044 Uiso 1 1 calc R U . . .
C4 C -0.6000(8) 1.3361(6) 0.1053(7) 0.0377(15) Uani 1 1 d . . . . .
H4 H -0.701196 1.308555 0.107715 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2965(8) 1.2101(6) 0.3334(6) 0.0341(14) Uani 1 1 d . . . . .
H14 H 0.309661 1.176144 0.253071 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2555(8) 1.3134(6) 0.5703(6) 0.0346(14) Uani 1 1 d . . . . .
H11 H 0.241071 1.348640 0.650569 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3917(9) 1.3099(6) 0.4116(7) 0.0415(17) Uani 1 1 d . . . . .
H13 H 0.468936 1.341329 0.383815 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3695(9) 1.3611(7) 0.5305(7) 0.0470(19) Uani 1 1 d . . . . .
H12 H 0.431567 1.427811 0.583503 0.056 Uiso 1 1 calc R U . . .
O5 O -0.1355(5) 1.1578(3) -0.0490(3) 0.0265(9) Uani 1 1 d . . . . .
N3 N -0.6140(9) 0.9621(7) 0.4824(7) 0.0581(18) Uiso 1 1 d D . . . .
H3A H -0.693807 0.913843 0.445739 0.070 Uiso 1 1 calc R U . A .
C20 C -0.4839(18) 0.9626(17) 0.4341(15) 0.067(5) Uiso 0.5 1 d D . P A -1
H20 H -0.464476 0.917799 0.354978 0.080 Uiso 0.5 1 calc R U P A -1
C21 C -0.610(2) 1.0557(14) 0.6105(13) 0.055(4) Uiso 0.5 1 d D . P A -1
H21 H -0.691811 1.076249 0.660935 0.065 Uiso 0.5 1 calc R U P A -1
C22 C -0.465(2) 1.1014(17) 0.6347(15) 0.065(5) Uiso 0.5 1 d D . P A -1
H22 H -0.420129 1.159408 0.706845 0.078 Uiso 0.5 1 calc R U P A -1
C19 C -0.0437(18) 1.4658(13) 0.4798(14) 0.050(4) Uiso 0.5 1 d D . P B -2
H19 H -0.011036 1.450808 0.406552 0.059 Uiso 0.5 1 calc R U P B -2
N1 N 0.0021(16) 1.5601(12) 0.5906(11) 0.052(3) Uiso 0.5 1 d D . P B -2
H1 H 0.065649 1.617999 0.600001 0.063 Uiso 0.5 1 calc R U P B -2
C18 C -0.1497(16) 1.4009(12) 0.5072(11) 0.040(3) Uiso 0.5 1 d D . P B -2
H18 H -0.211934 1.333112 0.456664 0.047 Uiso 0.5 1 calc R U P B -2
C17 C -0.0532(17) 1.5549(13) 0.6722(14) 0.053(4) Uiso 0.5 1 d D . P B -2
H17 H -0.033971 1.609660 0.751406 0.063 Uiso 0.5 1 calc R U P B -2
N2 N -0.1403(13) 1.4632(10) 0.6313(9) 0.036(2) Uiso 0.5 1 d D . P B -2
H2 H -0.189852 1.439866 0.674057 0.043 Uiso 0.5 1 calc R U P B -2
O13 O 0.2116(15) 1.7456(14) 0.6378(11) 0.049(4) Uiso 0.49(2) 1 d . . P C 3
O14 O 0.2661(16) 1.8085(14) 0.6627(12) 0.057(5) Uiso 0.51(2) 1 d . . P C 4


_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 O1 1.758(4) . ?
U1 O1 1.758(4) 2_575 ?
U1 O6 2.362(4) 2_575 ?
U1 O6 2.362(4) . ?
U1 O4 2.513(4) 2_575 ?
U1 O4 2.513(4) . ?
U1 O5 2.623(4) 2_575 ?
U1 O5 2.623(4) . ?
U1 C8 2.982(5) 2_575 ?
U1 C8 2.982(5) . ?
U2 O10 1.768(4) . ?
U2 O11 1.773(4) . ?
U2 O8 2.281(4) 2_576 ?
U2 O3 2.379(4) 1_545 ?
U2 O2 2.394(4) 2_575 ?
U2 O7 2.406(4) . ?
U2 O5 2.500(4) 2_575 ?
O6 C15 1.263(6) . ?
O7 C15 1.253(6) . ?
O9 C16 1.224(7) . ?
O8 C16 1.276(7) . ?
O2 C7 1.247(7) . ?
C2 C3 1.380(8) . ?
C2 C1 1.410(7) . ?
C2 C8 1.492(7) . ?
O4 C8 1.247(6) . ?
C1 C6 1.395(8) . ?
C1 C7 1.513(8) . ?
O3 C7 1.251(6) . ?
C16 C10 1.514(8) . ?
C9 C14 1.373(8) . ?
C9 C10 1.399(8) . ?
C9 C15 1.500(7) . ?
C8 O5 1.279(6) . ?
C10 C11 1.382(8) . ?
C6 C5 1.367(9) . ?
C3 C4 1.364(9) . ?
C5 C4 1.399(9) . ?
C14 C13 1.398(10) . ?
C11 C12 1.374(9) . ?
C13 C12 1.381(10) . ?
N3 C20 1.295(14) . ?
N3 C21 1.512(14) . ?
C21 C22 1.308(16) . ?
C19 C18 1.375(14) . ?
C19 N1 1.394(15) . ?
N1 C17 1.202(14) . ?
C18 N2 1.412(13) . ?
C17 N2 1.236(14) . ?

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 . 2_575 ?
O1 U1 O6 93.98(18) . 2_575 ?
O1 U1 O6 86.02(18) 2_575 2_575 ?
O1 U1 O6 86.02(18) . . ?
O1 U1 O6 93.98(18) 2_575 . ?
O6 U1 O6 180.0 2_575 . ?
O1 U1 O4 83.4(2) . 2_575 ?
O1 U1 O4 96.6(2) 2_575 2_575 ?
O6 U1 O4 66.05(14) 2_575 2_575 ?
O6 U1 O4 113.95(14) . 2_575 ?
O1 U1 O4 96.6(2) . . ?
O1 U1 O4 83.4(2) 2_575 . ?
O6 U1 O4 113.95(14) 2_575 . ?
O6 U1 O4 66.05(14) . . ?
O4 U1 O4 180.0 2_575 . ?
O1 U1 O5 91.55(17) . 2_575 ?
O1 U1 O5 88.45(17) 2_575 2_575 ?
O6 U1 O5 114.22(13) 2_575 2_575 ?
O6 U1 O5 65.78(13) . 2_575 ?
O4 U1 O5 49.66(12) 2_575 2_575 ?
O4 U1 O5 130.34(12) . 2_575 ?
O1 U1 O5 88.45(17) . . ?
O1 U1 O5 91.55(17) 2_575 . ?
O6 U1 O5 65.78(13) 2_575 . ?
O6 U1 O5 114.22(13) . . ?
O4 U1 O5 130.34(12) 2_575 . ?
O4 U1 O5 49.66(12) . . ?
O5 U1 O5 180.0 2_575 . ?
O1 U1 C8 86.02(19) . 2_575 ?
O1 U1 C8 93.98(18) 2_575 2_575 ?
O6 U1 C8 89.94(15) 2_575 2_575 ?
O6 U1 C8 90.06(15) . 2_575 ?
O4 U1 C8 24.37(13) 2_575 2_575 ?
O4 U1 C8 155.63(13) . 2_575 ?
O5 U1 C8 25.35(13) 2_575 2_575 ?
O5 U1 C8 154.65(13) . 2_575 ?
O1 U1 C8 93.98(19) . . ?
O1 U1 C8 86.02(19) 2_575 . ?
O6 U1 C8 90.06(15) 2_575 . ?
O6 U1 C8 89.94(15) . . ?
O4 U1 C8 155.63(13) 2_575 . ?
O4 U1 C8 24.37(13) . . ?
O5 U1 C8 154.65(13) 2_575 . ?
O5 U1 C8 25.35(13) . . ?
C8 U1 C8 180.0 2_575 . ?
O10 U2 O11 178.3(2) . . ?
O10 U2 O8 88.6(2) . 2_576 ?
O11 U2 O8 93.0(2) . 2_576 ?
O10 U2 O3 88.14(19) . 1_545 ?
O11 U2 O3 91.63(19) . 1_545 ?
O8 U2 O3 75.05(16) 2_576 1_545 ?
O10 U2 O2 90.86(19) . 2_575 ?
O11 U2 O2 87.45(19) . 2_575 ?
O8 U2 O2 149.67(15) 2_576 2_575 ?
O3 U2 O2 74.63(14) 1_545 2_575 ?
O10 U2 O7 92.51(18) . . ?
O11 U2 O7 88.57(17) . . ?
O8 U2 O7 73.58(14) 2_576 . ?
O3 U2 O7 148.60(14) 1_545 . ?
O2 U2 O7 136.71(13) 2_575 . ?
O10 U2 O5 86.02(17) . 2_575 ?
O11 U2 O5 93.14(17) . 2_575 ?
O8 U2 O5 141.59(14) 2_576 2_575 ?
O3 U2 O5 142.54(15) 1_545 2_575 ?
O2 U2 O5 68.50(13) 2_575 2_575 ?
O7 U2 O5 68.71(13) . 2_575 ?
C15 O6 U1 144.0(4) . . ?
C15 O7 U2 130.3(3) . . ?
C16 O8 U2 153.4(5) . 2_576 ?
C7 O2 U2 131.3(4) . 2_575 ?
C3 C2 C1 118.8(5) . . ?
C3 C2 C8 116.8(5) . . ?
C1 C2 C8 124.3(5) . . ?
C8 O4 U1 99.4(3) . . ?
C6 C1 C2 118.4(5) . . ?
C6 C1 C7 119.2(5) . . ?
C2 C1 C7 122.4(5) . . ?
C7 O3 U2 147.9(4) . 1_565 ?
O9 C16 O8 125.6(6) . . ?
O9 C16 C10 120.4(5) . . ?
O8 C16 C10 114.0(5) . . ?
C14 C9 C10 119.4(5) . . ?
C14 C9 C15 116.8(5) . . ?
C10 C9 C15 123.7(5) . . ?
O4 C8 O5 117.5(5) . . ?
O4 C8 C2 119.1(5) . . ?
O5 C8 C2 123.1(5) . . ?
O4 C8 U1 56.2(3) . . ?
O5 C8 U1 61.4(3) . . ?
C2 C8 U1 169.3(4) . . ?
O2 C7 O3 125.0(6) . . ?
O2 C7 C1 119.7(5) . . ?
O3 C7 C1 115.3(5) . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 C16 118.4(5) . . ?
C9 C10 C16 122.3(5) . . ?
C5 C6 C1 122.1(6) . . ?
C4 C3 C2 122.0(5) . . ?
O7 C15 O6 124.2(5) . . ?
O7 C15 C9 117.3(5) . . ?
O6 C15 C9 118.4(5) . . ?
C6 C5 C4 118.8(6) . . ?
C3 C4 C5 119.9(6) . . ?
C9 C14 C13 121.1(6) . . ?
C12 C11 C10 121.5(6) . . ?
C12 C13 C14 119.1(6) . . ?
C11 C12 C13 119.8(7) . . ?
C8 O5 U2 129.8(3) . 2_575 ?
C8 O5 U1 93.2(3) . . ?
U2 O5 U1 125.42(16) 2_575 . ?
C20 N3 C21 112.4(13) . . ?
N3 C20 N3 106.6(15) . 2_476 ?
C22 C21 N3 104.6(13) . . ?
C21 C22 N3 104.6(14) . 2_476 ?
C18 C19 N1 101.8(14) . . ?
C17 N1 C19 115.4(15) . . ?
C19 C18 N2 102.4(12) . . ?
N1 C17 N2 107.3(16) . . ?
C17 N2 C18 112.9(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A O9 0.86 2.24 2.856(9) 129.0 2_476 yes

_refine_diff_density_max         2.675
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.235

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_u_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2008319'
loop_
_audit_author_name
_audit_author_address
'Grigory Andreev'
;Institute of Physical Chemistry and Electrochemistry 
Russia
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_u                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Data completeness is 96.6%, which is enough
for a good refinement of data. Most of the missing reflections were excluded in order to avoid problems related to
extinction and saturation common to low theta reflections
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 N2 O26 U4'
_chemical_formula_weight         1916.86

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1384(3)
_cell_length_b                   11.2472(3)
_cell_length_c                   14.7855(5)
_cell_angle_alpha                86.445(2)
_cell_angle_beta                 70.9130(10)
_cell_angle_gamma                83.187(2)
_cell_volume                     1581.55(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4025
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.38

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_F_000             870
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    10.279
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  0.520
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17525
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_max         33.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             11388
_reflns_number_gt                7378
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11388
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.41476(2) 0.85827(2) 0.02911(2) 0.02623(5) Uani 1 1 d . . . . .
N1 N 0.3111(4) 1.0533(4) 0.5683(3) 0.0326(10) Uani 1 1 d . . . . .
H1A H 0.316590 0.988581 0.605279 0.049 Uiso 1 1 calc R U . . .
H1B H 0.373582 1.101522 0.570285 0.049 Uiso 1 1 calc R U . . .
H1C H 0.329002 1.031301 0.508333 0.049 Uiso 1 1 calc R U . . .
C1 C 0.2593(5) 0.6953(5) 0.3226(4) 0.0289(11) Uani 1 1 d . . . . .
O1 O 0.5749(4) 0.7752(4) 0.0319(3) 0.0440(10) Uani 1 1 d . . . . .
U2 U 0.42239(2) 1.04301(2) 0.24279(2) 0.02523(5) Uani 1 1 d . . . . .
C2 C 0.2820(5) 0.7337(5) 0.4029(4) 0.0269(10) Uani 1 1 d . . . . .
O2 O 0.2486(4) 0.9319(4) 0.0303(3) 0.0459(11) Uani 1 1 d . . . . .
O3 O 0.5848(4) 0.9625(4) 0.2353(3) 0.0422(10) Uani 1 1 d . . . . .
C3 C 0.2379(5) 0.6668(5) 0.4889(4) 0.0362(13) Uani 1 1 d . . . . .
H3 H 0.248892 0.693437 0.544023 0.043 Uiso 1 1 calc R U . . .
C20 C 0.1553(7) 1.2148(7) 0.5305(6) 0.070(3) Uani 1 1 d . . . . .
H20A H 0.222887 1.270068 0.525207 0.105 Uiso 1 1 calc R U . . .
H20B H 0.062731 1.256762 0.549471 0.105 Uiso 1 1 calc R U . . .
H20C H 0.174241 1.178932 0.469663 0.105 Uiso 1 1 calc R U . . .
C19 C 0.1460(7) 1.1693(8) 0.6999(5) 0.066(2) Uani 1 1 d . . . . .
H19A H 0.210835 1.227741 0.692240 0.099 Uiso 1 1 calc R U . . .
H19B H 0.163258 1.105955 0.742525 0.099 Uiso 1 1 calc R U . . .
H19C H 0.051732 1.206542 0.726209 0.099 Uiso 1 1 calc R U . . .
C18 C 0.0632(7) 1.0291(7) 0.6140(6) 0.065(2) Uani 1 1 d . . . . .
H18A H -0.029586 1.069656 0.626936 0.097 Uiso 1 1 calc R U . . .
H18B H 0.065403 0.973814 0.665767 0.097 Uiso 1 1 calc R U . . .
H18C H 0.088536 0.986209 0.555596 0.097 Uiso 1 1 calc R U . . .
C17 C 0.1649(5) 1.1187(5) 0.6042(4) 0.0362(13) Uani 1 1 d . . . . .
C16 C 0.5756(5) 1.2230(5) 0.3256(4) 0.0296(11) Uani 1 1 d . . . . .
C15 C 0.5890(5) 1.3053(5) 0.1230(4) 0.0318(12) Uani 1 1 d . . . . .
C14 C 0.6023(6) 1.5088(5) 0.1683(5) 0.0430(14) Uani 1 1 d . . . . .
H14 H 0.612238 1.533162 0.105398 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6016(6) 1.5913(6) 0.2341(5) 0.0452(15) Uani 1 1 d . . . . .
H13 H 0.613205 1.670735 0.214800 0.054 Uiso 1 1 calc R U . . .
O13 O 0.4576(4) 1.0233(3) 0.0893(3) 0.0347(9) Uani 1 1 d . . . . .
C12 C 0.5837(6) 1.5562(6) 0.3288(5) 0.0447(15) Uani 1 1 d . . . . .
H12 H 0.579549 1.612423 0.373504 0.054 Uiso 1 1 calc R U . . .
O12 O 0.4588(4) 1.1750(4) 0.3452(3) 0.0375(9) Uani 1 1 d . . . . .
C11 C 0.5721(6) 1.4363(5) 0.3561(4) 0.0386(13) Uani 1 1 d . . . . .
H11 H 0.562428 1.412480 0.419132 0.046 Uiso 1 1 calc R U . . .
O11 O 0.6838(4) 1.1717(4) 0.3341(3) 0.0463(11) Uani 1 1 d . . . . .
C10 C 0.5748(5) 1.3510(5) 0.2908(4) 0.0289(11) Uani 1 1 d . . . . .
O10 O 0.6294(5) 1.3330(4) 0.0374(3) 0.0503(12) Uani 1 1 d . . . . .
C9 C 0.5882(5) 1.3894(5) 0.1963(4) 0.0300(11) Uani 1 1 d . . . . .
O9 O 0.5538(4) 1.1995(4) 0.1460(3) 0.0408(10) Uani 1 1 d . . . . .
C8 C 0.3616(5) 0.8356(5) 0.4082(4) 0.0303(11) Uani 1 1 d . . . . .
O8 O 0.3153(4) 0.9435(3) 0.3887(3) 0.0344(9) Uani 1 1 d . . . . .
C6 C 0.2018(6) 0.5871(6) 0.3258(5) 0.0410(14) Uani 1 1 d . . . . .
H6 H 0.189984 0.559562 0.271242 0.049 Uiso 1 1 calc R U . . .
O6 O 0.2825(5) 0.7121(4) 0.1563(3) 0.0480(11) Uani 1 1 d . . . . .
C5 C 0.1621(7) 0.5207(6) 0.4125(5) 0.0496(17) Uani 1 1 d . . . . .
H5 H 0.124557 0.448578 0.415063 0.060 Uiso 1 1 calc R U . . .
O5 O 0.3524(4) 0.8546(4) 0.2130(3) 0.0434(10) Uani 1 1 d . . . . .
O4 O 0.2552(4) 1.1244(4) 0.2562(3) 0.0410(10) Uani 1 1 d . . . . .
C4 C 0.1780(6) 0.5609(6) 0.4920(4) 0.0428(15) Uani 1 1 d . . . . .
H4 H 0.148687 0.517439 0.549422 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2989(5) 0.7566(5) 0.2267(4) 0.0310(12) Uani 1 1 d . . . . .
O7 O 0.4637(4) 0.8125(4) 0.4358(3) 0.0411(10) 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 O2 1.782(4) . ?
U1 O1 1.786(4) . ?
U1 O13 2.252(4) . ?
U1 O13 2.270(4) 2_675 ?
U1 O6 2.555(4) . ?
U1 O10 2.564(4) 2_675 ?
U1 O5 2.581(4) . ?
U1 O9 2.617(4) 2_675 ?
U1 C7 2.981(5) . ?
U1 C15 3.005(6) 2_675 ?
U1 U1 3.7265(4) 2_675 ?
U1 U2 3.9137(3) . ?
N1 C17 1.515(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.402(8) . ?
C1 C7 1.490(7) . ?
U2 O3 1.756(4) . ?
U2 O4 1.784(4) . ?
U2 O13 2.200(4) . ?
U2 O12 2.325(4) . ?
U2 O8 2.355(4) . ?
U2 O5 2.422(4) . ?
U2 O9 2.433(4) . ?
C2 C3 1.404(7) . ?
C2 C8 1.497(7) . ?
C3 C4 1.392(8) . ?
C20 C17 1.505(9) . ?
C19 C17 1.504(9) . ?
C18 C17 1.493(9) . ?
C16 O11 1.218(6) . ?
C16 O12 1.299(6) . ?
C16 C10 1.498(8) . ?
C15 O10 1.228(7) . ?
C15 O9 1.276(7) . ?
C15 C9 1.480(8) . ?
C14 C13 1.383(9) . ?
C14 C9 1.391(8) . ?
C13 C12 1.390(9) . ?
C12 C11 1.392(8) . ?
C11 C10 1.394(8) . ?
C10 C9 1.404(7) . ?
C8 O7 1.227(6) . ?
C8 O8 1.298(6) . ?
C6 C5 1.406(8) . ?
O6 C7 1.249(7) . ?
C5 C4 1.349(9) . ?
O5 C7 1.262(6) . ?

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
O2 U1 O1 175.83(19) . . ?
O2 U1 O13 89.23(18) . . ?
O1 U1 O13 93.59(18) . . ?
O2 U1 O13 95.15(17) . 2_675 ?
O1 U1 O13 88.74(16) . 2_675 ?
O13 U1 O13 69.02(15) . 2_675 ?
O2 U1 O6 87.74(17) . . ?
O1 U1 O6 88.30(17) . . ?
O13 U1 O6 113.96(14) . . ?
O13 U1 O6 175.93(14) 2_675 . ?
O2 U1 O10 92.19(18) . 2_675 ?
O1 U1 O10 84.96(19) . 2_675 ?
O13 U1 O10 178.43(14) . 2_675 ?
O13 U1 O10 111.49(13) 2_675 2_675 ?
O6 U1 O10 65.45(13) . 2_675 ?
O2 U1 O5 94.18(18) . . ?
O1 U1 O5 84.23(17) . . ?
O13 U1 O5 65.19(13) . . ?
O13 U1 O5 133.03(13) 2_675 . ?
O6 U1 O5 49.35(13) . . ?
O10 U1 O5 114.01(13) 2_675 . ?
O2 U1 O9 85.92(17) . 2_675 ?
O1 U1 O9 94.45(17) . 2_675 ?
O13 U1 O9 132.00(12) . 2_675 ?
O13 U1 O9 63.95(13) 2_675 2_675 ?
O6 U1 O9 113.51(13) . 2_675 ?
O10 U1 O9 48.83(12) 2_675 2_675 ?
O5 U1 O9 162.77(12) . 2_675 ?
O2 U1 C7 92.92(17) . . ?
O1 U1 C7 84.02(16) . . ?
O13 U1 C7 90.03(14) . . ?
O13 U1 C7 157.39(15) 2_675 . ?
O6 U1 C7 24.56(14) . . ?
O10 U1 C7 89.23(14) 2_675 . ?
O5 U1 C7 24.92(14) . . ?
O9 U1 C7 137.86(14) 2_675 . ?
O2 U1 C15 90.17(18) . 2_675 ?
O1 U1 C15 88.44(18) . 2_675 ?
O13 U1 C15 156.91(14) . 2_675 ?
O13 U1 C15 88.05(14) 2_675 2_675 ?
O6 U1 C15 89.07(15) . 2_675 ?
O10 U1 C15 23.83(14) 2_675 2_675 ?
O5 U1 C15 137.84(14) . 2_675 ?
O9 U1 C15 25.05(13) 2_675 2_675 ?
C7 U1 C15 113.04(16) . 2_675 ?
O2 U1 U1 92.67(14) . 2_675 ?
O1 U1 U1 91.40(14) . 2_675 ?
O13 U1 U1 34.66(9) . 2_675 ?
O13 U1 U1 34.36(10) 2_675 2_675 ?
O6 U1 U1 148.55(10) . 2_675 ?
O10 U1 U1 145.83(9) 2_675 2_675 ?
O5 U1 U1 99.33(9) . 2_675 ?
O9 U1 U1 97.87(8) 2_675 2_675 ?
C7 U1 U1 124.24(11) . 2_675 ?
C15 U1 U1 122.37(11) 2_675 2_675 ?
O2 U1 U2 92.74(15) . . ?
O1 U1 U2 88.32(15) . . ?
O13 U1 U2 28.12(9) . . ?
O13 U1 U2 96.48(10) 2_675 . ?
O6 U1 U2 86.22(10) . . ?
O10 U1 U2 151.01(9) 2_675 . ?
O5 U1 U2 37.11(9) . . ?
O9 U1 U2 160.11(8) 2_675 . ?
C7 U1 U2 62.00(11) . . ?
C15 U1 U2 174.36(11) 2_675 . ?
U1 U1 U2 62.335(6) 2_675 . ?
C2 C1 C6 120.3(5) . . ?
C2 C1 C7 125.3(5) . . ?
C6 C1 C7 114.3(5) . . ?
O3 U2 O4 177.42(19) . . ?
O3 U2 O13 92.16(18) . . ?
O4 U2 O13 90.36(17) . . ?
O3 U2 O12 89.27(17) . . ?
O4 U2 O12 89.13(17) . . ?
O13 U2 O12 139.82(13) . . ?
O3 U2 O8 90.39(16) . . ?
O4 U2 O8 87.38(16) . . ?
O13 U2 O8 138.33(14) . . ?
O12 U2 O8 81.78(13) . . ?
O3 U2 O5 86.09(18) . . ?
O4 U2 O5 94.35(17) . . ?
O13 U2 O5 68.81(14) . . ?
O12 U2 O5 151.23(13) . . ?
O8 U2 O5 69.89(13) . . ?
O3 U2 O9 87.21(17) . . ?
O4 U2 O9 94.21(16) . . ?
O13 U2 O9 68.20(14) . . ?
O12 U2 O9 71.77(13) . . ?
O8 U2 O9 153.46(14) . . ?
O5 U2 O9 136.14(13) . . ?
O3 U2 U1 88.31(14) . . ?
O4 U2 U1 93.65(14) . . ?
O13 U2 U1 28.85(10) . . ?
O12 U2 U1 168.18(9) . . ?
O8 U2 U1 109.81(10) . . ?
O5 U2 U1 40.00(9) . . ?
O9 U2 U1 96.54(10) . . ?
O3 U2 U1 88.40(14) . 2_675 ?
O4 U2 U1 94.07(13) . 2_675 ?
O13 U2 U1 28.19(9) . 2_675 ?
O12 U2 U1 111.85(9) . 2_675 ?
O8 U2 U1 166.29(10) . 2_675 ?
O5 U2 U1 96.40(9) . 2_675 ?
O9 U2 U1 40.09(10) . 2_675 ?
U1 U2 U1 56.513(6) . 2_675 ?
C1 C2 C3 118.9(5) . . ?
C1 C2 C8 127.2(5) . . ?
C3 C2 C8 113.7(5) . . ?
C4 C3 C2 120.4(6) . . ?
C18 C17 C19 110.5(6) . . ?
C18 C17 C20 111.6(6) . . ?
C19 C17 C20 112.4(6) . . ?
C18 C17 N1 107.4(5) . . ?
C19 C17 N1 107.9(5) . . ?
C20 C17 N1 106.8(5) . . ?
O11 C16 O12 124.7(5) . . ?
O11 C16 C10 118.5(5) . . ?
O12 C16 C10 116.8(5) . . ?
O10 C15 O9 117.6(5) . . ?
O10 C15 C9 121.1(5) . . ?
O9 C15 C9 121.2(5) . . ?
O10 C15 U1 57.6(3) . 2_675 ?
O9 C15 U1 60.2(3) . 2_675 ?
C9 C15 U1 177.9(4) . 2_675 ?
C13 C14 C9 120.0(6) . . ?
C14 C13 C12 120.4(6) . . ?
U2 O13 U1 123.03(16) . . ?
U2 O13 U1 124.57(17) . 2_675 ?
U1 O13 U1 110.98(15) . 2_675 ?
C13 C12 C11 119.4(6) . . ?
C16 O12 U2 122.1(3) . . ?
C12 C11 C10 121.3(6) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 C16 116.7(5) . . ?
C9 C10 C16 124.8(5) . . ?
C15 O10 U1 98.6(4) . 2_675 ?
C14 C9 C10 120.6(5) . . ?
C14 C9 C15 117.6(5) . . ?
C10 C9 C15 121.8(5) . . ?
C15 O9 U2 157.1(4) . . ?
C15 O9 U1 94.7(3) . 2_675 ?
U2 O9 U1 103.14(14) . 2_675 ?
O7 C8 O8 123.5(5) . . ?
O7 C8 C2 117.5(5) . . ?
O8 C8 C2 118.9(5) . . ?
C8 O8 U2 121.8(3) . . ?
C1 C6 C5 119.3(6) . . ?
C7 O6 U1 97.2(3) . . ?
C4 C5 C6 120.5(6) . . ?
C7 O5 U2 161.3(4) . . ?
C7 O5 U1 95.6(3) . . ?
U2 O5 U1 102.90(14) . . ?
C5 C4 C3 120.5(5) . . ?
O6 C7 O5 117.3(5) . . ?
O6 C7 C1 121.3(5) . . ?
O5 C7 C1 121.4(5) . . ?
O6 C7 U1 58.3(3) . . ?
O5 C7 U1 59.5(3) . . ?
C1 C7 U1 172.3(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1B O7 0.89 1.98 2.866(6) 170.6 2_676 yes
N1 H1A O11 0.89 1.96 2.838(6) 167.3 2_676 yes
N1 H1C O8 0.89 2.13 2.983(6) 160.6 . yes

_refine_diff_density_max         1.768
_refine_diff_density_min         -2.011
_refine_diff_density_rms         0.191



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_u_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2008316'
loop_
_audit_author_name
_audit_author_address
'Grigory Andreev'
;Institute of Physical Chemistry and Electrochemistry 
Russia
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_u                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.945 Why?  
RESPONSE: The quality of the crystals was intrinsically low, and the crystals destructed being exposed the radiation, so it was not possible to collect full data 
;
_vrf_PLAT973_u                   
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       1.57 eA-3  
RESPONSE: This residual density is located close to the U atom and arises from the ripples around heavy atom caused by the resolution truncation
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 N2 O26 U4'
_chemical_formula_weight         1850.67

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7273(17)
_cell_length_b                   13.2720(18)
_cell_length_c                   13.4848(19)
_cell_angle_alpha                113.935(3)
_cell_angle_beta                 91.710(4)
_cell_angle_gamma                107.802(4)
_cell_volume                     1644.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2293
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      28.44

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    9.883
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14292
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         33.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             11038
_reflns_number_gt                5806
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11038
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.61355(3) 1.10207(2) 0.45206(2) 0.03265(10) Uani 1 1 d . . . . .
N1 N 0.6509(7) 0.5303(6) 0.0886(6) 0.0454(19) Uani 1 1 d . . . . .
H1A H 0.665235 0.601540 0.092431 0.068 Uiso 1 1 calc R U . . .
H1B H 0.579977 0.510310 0.118446 0.068 Uiso 1 1 calc R U . . .
H1C H 0.636597 0.478431 0.018357 0.068 Uiso 1 1 calc R U . . .
C18 C 0.740(2) 0.4129(17) 0.1408(15) 0.039(6) Uiso 0.419(16) 1 d . . P A 1
H18A H 0.739382 0.359987 0.066533 0.058 Uiso 0.419(16) 1 calc R U P A 1
H18B H 0.655023 0.386750 0.160730 0.058 Uiso 0.419(16) 1 calc R U P A 1
H18C H 0.808003 0.414529 0.189907 0.058 Uiso 0.419(16) 1 calc R U P A 1
C19 C 0.897(2) 0.5853(18) 0.1114(16) 0.081(7) Uiso 0.581(16) 1 d . . P A 2
H19A H 0.895503 0.535460 0.035753 0.122 Uiso 0.581(16) 1 calc R U P A 2
H19B H 0.972883 0.592008 0.156706 0.122 Uiso 0.581(16) 1 calc R U P A 2
H19C H 0.903563 0.661877 0.118803 0.122 Uiso 0.581(16) 1 calc R U P A 2
C17 C 0.7670(14) 0.5311(12) 0.1486(10) 0.088(4) Uiso 1 1 d . . . . .
C1 C 0.6670(9) 0.9950(7) 0.1033(6) 0.035(2) Uani 1 1 d . . . . .
O1 O 0.7553(7) 1.0841(6) 0.5013(5) 0.0563(18) Uani 1 1 d . . . . .
U2 U 0.45586(3) 0.76850(2) 0.24567(2) 0.03068(10) Uani 1 1 d . . . . .
C2 C 0.6449(8) 0.8772(7) 0.0267(6) 0.0334(19) Uani 1 1 d . . . . .
O2 O 0.4794(7) 1.1278(5) 0.4005(5) 0.0517(17) Uani 1 1 d . . . . .
C16 C 0.3398(10) 0.4920(7) 0.1899(6) 0.044(2) Uani 1 1 d . . . . .
C15 C 0.2551(10) 0.6424(7) 0.4049(6) 0.043(2) Uani 1 1 d . . . . .
C14 C 0.0618(9) 0.4627(7) 0.3608(7) 0.047(3) Uani 1 1 d . . . . .
H14 H 0.036293 0.507977 0.424254 0.056 Uiso 1 1 calc R U . . .
C13 C -0.0161(10) 0.3463(8) 0.2986(8) 0.054(3) Uani 1 1 d . . . . .
H13 H -0.093167 0.312589 0.320459 0.065 Uiso 1 1 calc R U . . .
O13 O 0.4891(7) 0.9146(4) 0.4083(4) 0.0489(18) Uani 1 1 d . . . . .
C12 C 0.0213(10) 0.2810(8) 0.2044(8) 0.055(3) Uani 1 1 d . . . . .
H12 H -0.032182 0.203256 0.160727 0.066 Uiso 1 1 calc R U . . .
O12 O 0.3361(7) 0.5666(4) 0.1495(4) 0.0469(17) Uani 1 1 d . . . . .
C11 C 0.1387(9) 0.3302(7) 0.1738(7) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.165423 0.283605 0.111863 0.056 Uiso 1 1 calc R U . . .
O11 O 0.4278(8) 0.4520(6) 0.1877(6) 0.067(2) Uani 1 1 d . . . . .
C10 C 0.2169(8) 0.4478(6) 0.2339(6) 0.034(2) Uani 1 1 d . . . . .
O10 O 0.2280(7) 0.6893(5) 0.4963(5) 0.069(2) Uani 1 1 d . . . . .
C9 C 0.1787(9) 0.5130(7) 0.3293(6) 0.036(2) Uani 1 1 d . . . . .
O9 O 0.3506(6) 0.7006(4) 0.3746(4) 0.0458(17) Uani 1 1 d . . . . .
C8 C 0.6324(10) 0.7811(7) 0.0588(6) 0.037(2) Uani 1 1 d . . . . .
O8 O 0.5153(6) 0.7261(5) 0.0706(4) 0.0443(16) Uani 1 1 d . . . . .
O6 O 0.7134(7) 1.1309(5) 0.2927(4) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.6809(8) 1.0802(7) 0.0663(7) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.694670 1.157072 0.116910 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6673(8) 1.0266(7) 0.2229(6) 0.039(2) Uani 1 1 d . . . . .
O7 O 0.7322(8) 0.7564(6) 0.0718(6) 0.063(2) Uani 1 1 d . . . . .
C5 C 0.6748(10) 1.0539(8) -0.0438(7) 0.049(2) Uani 1 1 d . . . . .
H5 H 0.689003 1.113250 -0.066608 0.059 Uiso 1 1 calc R U . . .
O5 O 0.6163(7) 0.9484(5) 0.2564(4) 0.0479(17) Uani 1 1 d . . . . .
O4 O 0.3190(7) 0.7958(5) 0.2019(5) 0.0568(19) Uani 1 1 d . . . . .
C4 C 0.6474(10) 0.9379(8) -0.1214(7) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.636584 0.918501 -0.196334 0.060 Uiso 1 1 calc R U . . .
O3 O 0.5940(6) 0.7370(5) 0.2845(4) 0.0460(16) Uani 1 1 d . . . . .
C3 C 0.6365(9) 0.8516(7) -0.0852(6) 0.042(2) Uani 1 1 d . . . . .
H3 H 0.623375 0.775218 -0.136620 0.050 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
U1 O1 1.760(7) . ?
U1 O2 1.761(7) . ?
U1 O13 2.248(5) . ?
U1 O13 2.263(5) 2_676 ?
U1 O6 2.543(5) . ?
U1 O10 2.555(5) 2_676 ?
U1 O5 2.608(5) . ?
U1 O9 2.614(5) 2_676 ?
U1 C15 2.969(8) 2_676 ?
U1 C7 2.972(7) . ?
U1 U1 3.7339(6) 2_676 ?
U1 U2 3.9178(6) . ?
N1 C17 1.459(15) . ?
C18 C17 1.46(2) . ?
C19 C17 1.56(2) . ?
C1 C6 1.383(10) . ?
C1 C2 1.420(10) . ?
C1 C7 1.492(10) . ?
U2 O4 1.755(7) . ?
U2 O3 1.776(7) . ?
U2 O13 2.185(5) . ?
U2 O12 2.343(5) . ?
U2 O8 2.352(5) . ?
U2 O9 2.423(5) . ?
U2 O5 2.424(5) . ?
C2 C3 1.400(10) . ?
C2 C8 1.476(11) . ?
C16 O11 1.212(11) . ?
C16 O12 1.318(10) . ?
C16 C10 1.513(11) . ?
C15 O10 1.225(9) . ?
C15 O9 1.269(9) . ?
C15 C9 1.526(11) . ?
C14 C13 1.381(12) . ?
C14 C9 1.396(10) . ?
C13 C12 1.370(12) . ?
C12 C11 1.390(12) . ?
C11 C10 1.389(10) . ?
C10 C9 1.385(10) . ?
C8 O7 1.238(11) . ?
C8 O8 1.297(10) . ?
O6 C7 1.242(9) . ?
C6 C5 1.374(11) . ?
C7 O5 1.277(9) . ?
C5 C4 1.396(12) . ?
C4 C3 1.392(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 O2 175.9(3) . . ?
O1 U1 O13 91.5(3) . . ?
O2 U1 O13 92.1(3) . . ?
O1 U1 O13 92.5(3) . 2_676 ?
O2 U1 O13 90.7(3) . 2_676 ?
O13 U1 O13 68.3(2) . 2_676 ?
O1 U1 O6 92.9(3) . . ?
O2 U1 O6 83.9(3) . . ?
O13 U1 O6 113.58(17) . . ?
O13 U1 O6 174.3(2) 2_676 . ?
O1 U1 O10 83.9(3) . 2_676 ?
O2 U1 O10 92.5(3) . 2_676 ?
O13 U1 O10 175.2(3) . 2_676 ?
O13 U1 O10 112.91(18) 2_676 2_676 ?
O6 U1 O10 65.74(17) . 2_676 ?
O1 U1 O5 88.2(2) . . ?
O2 U1 O5 91.6(2) . . ?
O13 U1 O5 64.46(17) . . ?
O13 U1 O5 132.71(17) 2_676 . ?
O6 U1 O5 49.52(16) . . ?
O10 U1 O5 114.16(16) 2_676 . ?
O1 U1 O9 93.3(3) . 2_676 ?
O2 U1 O9 85.6(2) . 2_676 ?
O13 U1 O9 132.38(16) . 2_676 ?
O13 U1 O9 64.22(17) 2_676 2_676 ?
O6 U1 O9 113.44(16) . 2_676 ?
O10 U1 O9 49.33(16) 2_676 2_676 ?
O5 U1 O9 162.95(16) . 2_676 ?
O1 U1 C15 86.7(3) . 2_676 ?
O2 U1 C15 90.7(3) . 2_676 ?
O13 U1 C15 156.96(19) . 2_676 ?
O13 U1 C15 88.9(2) 2_676 2_676 ?
O6 U1 C15 89.46(19) . 2_676 ?
O10 U1 C15 24.16(18) 2_676 2_676 ?
O5 U1 C15 138.31(19) . 2_676 ?
O9 U1 C15 25.27(18) 2_676 2_676 ?
O1 U1 C7 93.6(3) . . ?
O2 U1 C7 84.5(3) . . ?
O13 U1 C7 89.1(2) . . ?
O13 U1 C7 156.7(2) 2_676 . ?
O6 U1 C7 24.46(19) . . ?
O10 U1 C7 90.1(2) 2_676 . ?
O5 U1 C7 25.39(19) . . ?
O9 U1 C7 137.6(2) 2_676 . ?
C15 U1 C7 113.9(2) 2_676 . ?
O1 U1 U1 92.4(2) . 2_676 ?
O2 U1 U1 91.68(19) . 2_676 ?
O13 U1 U1 34.26(12) . 2_676 ?
O13 U1 U1 34.00(13) 2_676 2_676 ?
O6 U1 U1 147.55(12) . 2_676 ?
O10 U1 U1 146.71(12) 2_676 2_676 ?
O5 U1 U1 98.72(11) . 2_676 ?
O9 U1 U1 98.18(11) 2_676 2_676 ?
C15 U1 U1 122.81(15) 2_676 2_676 ?
C7 U1 U1 123.19(16) . 2_676 ?
O1 U1 U2 92.9(2) . . ?
O2 U1 U2 89.4(2) . . ?
O13 U1 U2 27.48(12) . . ?
O13 U1 U2 95.62(13) 2_676 . ?
O6 U1 U2 86.11(12) . . ?
O10 U1 U2 151.37(12) 2_676 . ?
O5 U1 U2 37.21(11) . . ?
O9 U1 U2 159.12(11) 2_676 . ?
C15 U1 U2 175.52(15) 2_676 . ?
C7 U1 U2 61.64(16) . . ?
U1 U1 U2 61.656(12) 2_676 . ?
N1 C17 C18 108.1(13) . . ?
N1 C17 C19 111.0(12) . . ?
C6 C1 C2 119.8(7) . . ?
C6 C1 C7 119.4(7) . . ?
C2 C1 C7 120.7(7) . . ?
O4 U2 O3 177.7(3) . . ?
O4 U2 O13 90.6(3) . . ?
O3 U2 O13 91.6(3) . . ?
O4 U2 O12 88.7(3) . . ?
O3 U2 O12 89.8(3) . . ?
O13 U2 O12 140.33(18) . . ?
O4 U2 O8 89.3(2) . . ?
O3 U2 O8 88.7(2) . . ?
O13 U2 O8 141.41(19) . . ?
O12 U2 O8 78.26(18) . . ?
O4 U2 O9 95.3(3) . . ?
O3 U2 O9 86.0(2) . . ?
O13 U2 O9 68.75(18) . . ?
O12 U2 O9 71.82(17) . . ?
O8 U2 O9 149.59(18) . . ?
O4 U2 O5 93.8(3) . . ?
O3 U2 O5 86.6(2) . . ?
O13 U2 O5 68.67(18) . . ?
O12 U2 O5 150.93(17) . . ?
O8 U2 O5 72.83(18) . . ?
O9 U2 O5 136.49(17) . . ?
O4 U2 U1 89.3(2) . . ?
O3 U2 U1 92.41(19) . . ?
O13 U2 U1 28.33(13) . . ?
O12 U2 U1 168.47(12) . . ?
O8 U2 U1 113.09(13) . . ?
O9 U2 U1 97.05(12) . . ?
O5 U2 U1 40.58(12) . . ?
O4 U2 U1 88.85(18) . 2_676 ?
O3 U2 U1 93.31(17) . 2_676 ?
O13 U2 U1 28.62(13) . 2_676 ?
O12 U2 U1 111.72(12) . 2_676 ?
O8 U2 U1 169.80(13) . 2_676 ?
O9 U2 U1 40.61(12) . 2_676 ?
O5 U2 U1 97.29(12) . 2_676 ?
U1 U2 U1 56.866(9) . 2_676 ?
C3 C2 C1 117.9(7) . . ?
C3 C2 C8 118.4(7) . . ?
C1 C2 C8 123.6(6) . . ?
O11 C16 O12 125.6(8) . . ?
O11 C16 C10 119.1(8) . . ?
O12 C16 C10 115.1(9) . . ?
O10 C15 O9 119.8(7) . . ?
O10 C15 C9 120.4(7) . . ?
O9 C15 C9 119.7(7) . . ?
O10 C15 U1 58.6(4) . 2_676 ?
O9 C15 U1 61.5(4) . 2_676 ?
C9 C15 U1 175.8(7) . 2_676 ?
C13 C14 C9 120.5(8) . . ?
C12 C13 C14 119.3(8) . . ?
U2 O13 U1 124.2(2) . . ?
U2 O13 U1 123.8(2) . 2_676 ?
U1 O13 U1 111.7(2) . 2_676 ?
C13 C12 C11 120.4(8) . . ?
C16 O12 U2 122.0(5) . . ?
C10 C11 C12 121.2(8) . . ?
C9 C10 C11 118.0(7) . . ?
C9 C10 C16 125.9(7) . . ?
C11 C10 C16 116.1(7) . . ?
C15 O10 U1 97.2(5) . 2_676 ?
C10 C9 C14 120.6(7) . . ?
C10 C9 C15 124.2(7) . . ?
C14 C9 C15 115.2(7) . . ?
C15 O9 U2 154.5(6) . . ?
C15 O9 U1 93.2(4) . 2_676 ?
U2 O9 U1 102.28(18) . 2_676 ?
O7 C8 O8 123.7(8) . . ?
O7 C8 C2 119.1(8) . . ?
O8 C8 C2 117.2(8) . . ?
C8 O8 U2 121.5(5) . . ?
C7 O6 U1 97.5(5) . . ?
C5 C6 C1 121.4(8) . . ?
O6 C7 O5 117.9(7) . . ?
O6 C7 C1 120.7(7) . . ?
O5 C7 C1 121.3(7) . . ?
O6 C7 U1 58.0(4) . . ?
O5 C7 U1 61.1(4) . . ?
C1 C7 U1 167.0(6) . . ?
C6 C5 C4 120.0(8) . . ?
C7 O5 U2 155.1(6) . . ?
C7 O5 U1 93.5(4) . . ?
U2 O5 U1 102.21(18) . . ?
C3 C4 C5 119.2(7) . . ?
C4 C3 C2 121.5(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O7 0.89 2.10 2.964(10) 164.8 . yes
N1 H1B O11 0.89 2.01 2.896(10) 173.5 . yes
N1 H1C O8 0.89 2.45 3.082(9) 128.4 2_665 yes
N1 H1C O12 0.89 2.15 2.962(8) 151.5 2_665 yes

_refine_diff_density_max         2.178
_refine_diff_density_min         -1.958
_refine_diff_density_rms         0.219



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_u_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2008317'
loop_
_audit_author_name
_audit_author_address
'Grigory Andreev'
;Institute of Physical Chemistry and Electrochemistry 
Russia
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_u                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Data completeness is 99.4%, which is enough
for a good refinement of data. Most of the missing reflections were excluded in order to avoid problems related to
extinction and saturation common to low theta reflections 
;
_vrf_PLAT972_u                   
;
PROBLEM: Check Calcd Resid. Dens.  0.53A   From U4             -2.73 eA-3  
RESPONSE: This residual density is located close to the U atom and arises from the ripples around heavy atom caused by the resolution truncation
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H60 N8 O48 U7'
_chemical_formula_weight         3567.57

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6805(5)
_cell_length_b                   10.9041(4)
_cell_length_c                   24.3091(10)
_cell_angle_alpha                79.4760(10)
_cell_angle_beta                 82.3720(10)
_cell_angle_gamma                63.2100(10)
_cell_volume                     2480.58(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6988
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      31.04

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    11.480
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30756
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.561
_diffrn_reflns_theta_max         33.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             18700
_reflns_number_gt                12901
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18700
_refine_ls_number_parameters     611
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.36311(2) -0.58374(2) 0.33412(2) 0.02077(5) Uani 1 1 d . . . . .
N1 N 0.7655(7) -0.5601(7) 0.0956(3) 0.0517(18) Uani 1 1 d . . . . .
H1 H 0.853882 -0.581773 0.090858 0.062 Uiso 1 1 calc R U . . .
O1 O 0.2104(5) -0.5742(5) 0.37482(18) 0.0332(10) Uani 1 1 d . . . . .
C1 C 0.5642(7) -0.9424(6) 0.2690(2) 0.0253(12) Uani 1 1 d . . . . .
U2 U 0.000000 0.000000 0.000000 0.02284(7) Uani 1 2 d S . P . .
N2 N 0.5596(7) -0.4978(7) 0.1316(3) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.488033 -0.469988 0.155041 0.071 Uiso 1 1 calc R U . . .
O2 O 0.5121(5) -0.5870(5) 0.29222(18) 0.0325(10) Uani 1 1 d . . . . .
C2 C 0.5165(6) -0.8417(6) 0.2218(2) 0.0249(12) Uani 1 1 d . . . . .
U3 U 0.13593(2) -0.44094(2) 0.13940(2) 0.02072(5) Uani 1 1 d . . . . .
O3 O -0.1410(6) 0.1234(5) 0.0364(2) 0.0453(13) Uani 1 1 d . . . . .
C3 C 0.5964(7) -0.8666(7) 0.1715(3) 0.0376(16) Uani 1 1 d . . . . .
H3 H 0.565692 -0.800060 0.140185 0.045 Uiso 1 1 calc R U . . .
U4 U 0.45688(2) -0.10794(2) 0.45554(2) 0.02198(5) Uani 1 1 d . . . . .
O4 O 0.0332(5) -0.4577(5) 0.20062(17) 0.0310(10) Uani 1 1 d . . . . .
C4 C 0.7197(9) -0.9859(9) 0.1660(3) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.773064 -0.997450 0.132145 0.065 Uiso 1 1 calc R U . . .
O15 O 0.6462(5) -0.7538(5) 0.48151(19) 0.0366(11) Uani 1 1 d . . . . .
C15 C 0.4471(7) -0.3629(6) 0.3890(2) 0.0254(13) Uani 1 1 d . . . . .
O16 O 0.4894(6) -0.6723(5) 0.41715(18) 0.0371(12) Uani 1 1 d . . . . .
C16 C 0.5941(7) -0.6759(6) 0.4368(2) 0.0289(13) Uani 1 1 d . . . . .
O9 O 0.5114(5) -1.0473(4) 0.35676(17) 0.0347(11) Uani 1 1 d . . . . .
C9 C 0.6012(8) -0.4525(6) 0.3824(2) 0.0296(14) Uani 1 1 d . . . . .
O5 O 0.2375(5) -0.4171(5) 0.07819(17) 0.0304(10) Uani 1 1 d . . . . .
C5 C 0.7609(10) -1.0863(9) 0.2115(4) 0.080(4) Uani 1 1 d . . . . .
H5 H 0.840608 -1.169559 0.208582 0.096 Uiso 1 1 calc R U . . .
C8 C 0.3803(6) -0.7116(6) 0.2197(2) 0.0233(12) Uani 1 1 d . . . . .
O17 O 0.0519(4) -0.2003(4) 0.14431(18) 0.0283(9) Uani 1 1 d . . . . .
C17 C 0.1676(8) -0.0818(7) 0.1720(3) 0.0348(15) Uani 1 1 d . . . . .
O10 O 0.4649(6) -0.8279(4) 0.35072(18) 0.0365(12) Uani 1 1 d . . . . .
C10 C 0.6680(7) -0.5920(7) 0.4058(3) 0.0319(14) Uani 1 1 d . . . . .
C20 C 0.2468(11) 0.0130(9) 0.2548(4) 0.070(3) Uani 1 1 d . . . . .
H20 H 0.271160 0.045757 0.282420 0.084 Uiso 1 1 calc R U . . .
O20 O 0.2255(5) -0.3677(4) 0.28164(18) 0.0326(10) Uani 1 1 d . . . . .
O18 O 0.1261(6) -0.0728(6) 0.0792(2) 0.0510(15) Uani 1 1 d . . . . .
C18 C 0.2203(7) -0.1707(6) 0.2223(3) 0.0306(14) Uani 1 1 d . . . . .
C21 C 0.1991(12) 0.0971(9) 0.2051(4) 0.076(4) Uani 1 1 d . . . . .
H21 H 0.192687 0.186397 0.198858 0.091 Uiso 1 1 calc R U . . .
O21 O -0.1306(5) -0.3807(4) -0.10433(17) 0.0280(9) Uani 1 1 d . . . . .
C22 C 0.1608(10) 0.0488(8) 0.1648(4) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.129264 0.106804 0.131406 0.070 Uiso 1 1 calc R U . . .
O22 O -0.0166(5) -0.3562(7) -0.0412(2) 0.0576(17) Uani 1 1 d . . . . .
O6 O 0.6255(5) -0.2442(4) 0.46529(19) 0.0331(10) Uani 1 1 d . . . . .
C6 C 0.6844(8) -1.0634(8) 0.2612(3) 0.052(2) Uani 1 1 d . . . . .
H6 H 0.714406 -1.132868 0.291728 0.063 Uiso 1 1 calc R U . . .
O23 O -0.0749(4) -0.3378(4) 0.09011(18) 0.0282(9) Uani 1 1 d . . . . .
C23 C 0.1145(7) -0.1250(6) 0.1292(3) 0.0299(14) Uani 1 1 d . . . . .
C19 C 0.2584(9) -0.1205(8) 0.2633(3) 0.048(2) Uani 1 1 d . . . . .
H19 H 0.291764 -0.177752 0.296639 0.057 Uiso 1 1 calc R U . . .
O19 O 0.2854(5) -0.3873(5) 0.19120(18) 0.0298(10) Uani 1 1 d . . . . .
O7 O 0.2875(5) 0.0275(5) 0.44530(19) 0.0372(11) Uani 1 1 d . . . . .
C7 C 0.5054(7) -0.9358(6) 0.3287(2) 0.0251(12) Uani 1 1 d . . . . .
O13 O 0.3593(5) -0.4020(4) 0.3785(2) 0.0343(11) Uani 1 1 d . . . . .
C13 C 0.8260(10) -0.4613(10) 0.3452(4) 0.062(3) Uani 1 1 d . . . . .
H13 H 0.877383 -0.417549 0.324023 0.074 Uiso 1 1 calc R U . . .
C26 C -0.2594(6) -0.2346(6) 0.0278(2) 0.0217(11) Uani 1 1 d . . . . .
C25 C -0.2589(6) -0.2747(6) -0.0240(2) 0.0209(11) Uani 1 1 d . . . . .
O25 O 0.4347(5) -0.0395(4) 0.54459(16) 0.0313(10) Uani 1 1 d . . . . .
C24 C 0.2435(6) -0.3169(6) 0.2316(2) 0.0250(12) Uani 1 1 d . . . . .
O24 O -0.0930(6) -0.1497(5) 0.0316(2) 0.0428(13) Uani 1 1 d . . . . .
C11 C 0.8143(10) -0.6625(9) 0.3996(4) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.859778 -0.753877 0.416537 0.070 Uiso 1 1 calc R U . . .
O11 O 0.3103(4) -0.6710(4) 0.26446(17) 0.0251(9) Uani 1 1 d . . . . .
O12 O 0.3407(5) -0.6494(4) 0.17193(17) 0.0309(10) Uani 1 1 d . . . . .
C12 C 0.8926(10) -0.5992(10) 0.3688(4) 0.065(3) Uani 1 1 d . . . . .
H12 H 0.989576 -0.648747 0.363760 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6857(9) -0.3917(8) 0.3536(3) 0.0424(17) Uani 1 1 d . . . . .
H14 H 0.642794 -0.297962 0.339468 0.051 Uiso 1 1 calc R U . . .
O14 O 0.4074(5) -0.2447(4) 0.40183(19) 0.0351(11) Uani 1 1 d . . . . .
C35 C 0.6861(8) -0.5623(8) 0.0578(4) 0.0477(19) Uani 1 1 d . . . . .
H35 H 0.716562 -0.585996 0.021941 0.057 Uiso 1 1 calc R U . . .
C34 C 0.5565(9) -0.5247(10) 0.0805(4) 0.058(2) Uani 1 1 d . . . . .
H34 H 0.479348 -0.518325 0.064232 0.070 Uiso 1 1 calc R U . . .
C33 C 0.6862(9) -0.5194(11) 0.1413(4) 0.057(2) Uani 1 1 d D . . . .
C32 C -0.1299(6) -0.2457(6) 0.0504(2) 0.0227(11) Uani 1 1 d . . . . .
C31 C -0.1254(6) -0.3419(6) -0.0580(2) 0.0250(12) Uani 1 1 d . . . . .
C30 C -0.3860(7) -0.2516(7) -0.0427(3) 0.0318(14) Uani 1 1 d . . . . .
H30 H -0.387506 -0.276036 -0.077216 0.038 Uiso 1 1 calc R U . . .
C29 C -0.5101(7) -0.1932(8) -0.0110(3) 0.0441(19) Uani 1 1 d . . . . .
H29 H -0.594230 -0.179252 -0.024064 0.053 Uiso 1 1 calc R U . . .
C28 C -0.5089(7) -0.1552(8) 0.0404(3) 0.0436(18) Uani 1 1 d . . . . .
H28 H -0.592317 -0.115211 0.061881 0.052 Uiso 1 1 calc R U . . .
C27 C -0.3842(7) -0.1771(7) 0.0593(3) 0.0342(15) Uani 1 1 d . . . . .
H27 H -0.383510 -0.152855 0.094003 0.041 Uiso 1 1 calc R U . . .
N3 N 0.114(2) 0.1620(19) 0.5510(7) 0.198(7) Uiso 1 1 d D . . . .
H3A H 0.203619 0.114701 0.552681 0.238 Uiso 1 1 calc R U . . .
N4 N -0.071(2) 0.249(2) 0.5690(8) 0.250(10) Uiso 1 1 d D . . . .
H4A H -0.149618 0.269131 0.588119 0.300 Uiso 1 1 calc R U . . .
C40 C -0.080(2) 0.356(2) 0.5240(8) 0.184(8) Uiso 1 1 d D . . . .
H40 H -0.150872 0.441610 0.510871 0.220 Uiso 1 1 calc R U . . .
C41 C 0.062(3) 0.033(3) 0.6432(11) 0.309(17) Uiso 1 1 d D . . . .
H41A H 0.155500 0.011461 0.652237 0.464 Uiso 1 1 calc R U . . .
H41B H 0.056270 -0.050584 0.640570 0.464 Uiso 1 1 calc R U . . .
H41C H -0.004010 0.079675 0.672010 0.464 Uiso 1 1 calc R U . . .
C39 C 0.062(2) 0.2765(19) 0.5075(8) 0.156(7) Uiso 1 1 d D . . . .
H39 H 0.111358 0.295113 0.475130 0.187 Uiso 1 1 calc R U . . .
C38 C 0.030(2) 0.124(3) 0.5899(12) 0.262(14) Uiso 1 1 d D . . . .
C36 C 0.7378(17) -0.5140(17) 0.1950(6) 0.138(6) Uiso 1 1 d D . . . .
H36A H 0.753175 -0.432533 0.191222 0.206 Uiso 1 1 calc R U . . .
H36B H 0.824334 -0.595033 0.202948 0.206 Uiso 1 1 calc R U . . .
H36C H 0.668851 -0.510897 0.225038 0.206 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
U1 O2 1.761(5) . ?
U1 O1 1.762(5) . ?
U1 O11 2.328(4) . ?
U1 O10 2.355(4) . ?
U1 O20 2.370(4) . ?
U1 O16 2.380(4) . ?
U1 O13 2.406(4) . ?
N1 C33 1.318(10) . ?
N1 C35 1.341(10) . ?
C1 C6 1.387(9) . ?
C1 C2 1.406(8) . ?
C1 C7 1.502(8) . ?
U2 O3 1.765(5) 2 ?
U2 O3 1.765(5) . ?
U2 O24 2.246(5) . ?
U2 O24 2.246(5) 2 ?
U2 O18 2.306(4) 2 ?
U2 O18 2.306(4) . ?
N2 C33 1.310(10) . ?
N2 C34 1.335(11) . ?
C2 C3 1.388(9) . ?
C2 C8 1.505(8) . ?
U3 O4 1.761(4) . ?
U3 O5 1.773(4) . ?
U3 O21 2.287(4) 2_545 ?
U3 O17 2.381(4) . ?
U3 O23 2.390(4) . ?
U3 O12 2.428(4) . ?
U3 O19 2.474(4) . ?
C3 C4 1.385(10) . ?
U4 O6 1.755(4) . ?
U4 O7 1.759(4) . ?
U4 O25 2.365(4) . ?
U4 O25 2.366(4) 2_656 ?
U4 O14 2.411(4) . ?
U4 O9 2.437(4) 1_565 ?
U4 O15 2.456(5) 2_646 ?
U4 U4 3.9246(4) 2_656 ?
C4 C5 1.368(11) . ?
O15 C16 1.269(7) . ?
C15 O14 1.247(7) . ?
C15 O13 1.262(7) . ?
C15 C9 1.492(9) . ?
O16 C16 1.255(8) . ?
C16 C10 1.506(9) . ?
O9 C7 1.260(7) . ?
C9 C14 1.396(9) . ?
C9 C10 1.399(8) . ?
C5 C6 1.362(11) . ?
C8 O12 1.254(6) . ?
C8 O11 1.264(7) . ?
O17 C23 1.255(8) . ?
C17 C22 1.372(10) . ?
C17 C18 1.418(8) . ?
C17 C23 1.485(9) . ?
O10 C7 1.252(7) . ?
C10 C11 1.398(11) . ?
C20 C21 1.377(11) . ?
C20 C19 1.383(11) . ?
O20 C24 1.269(7) . ?
O18 C23 1.259(8) . ?
C18 C19 1.402(9) . ?
C18 C24 1.477(9) . ?
C21 C22 1.377(11) . ?
O21 C31 1.289(7) . ?
O22 C31 1.217(7) . ?
O23 C32 1.245(7) . ?
O19 C24 1.266(7) . ?
C13 C14 1.346(11) . ?
C13 C12 1.388(12) . ?
C26 C27 1.381(9) . ?
C26 C25 1.405(8) . ?
C26 C32 1.503(8) . ?
C25 C30 1.388(8) . ?
C25 C31 1.490(8) . ?
O24 C32 1.268(7) . ?
C11 C12 1.379(12) . ?
C35 C34 1.325(11) . ?
C33 C36 1.503(13) . ?
C30 C29 1.379(10) . ?
C29 C28 1.391(10) . ?
C28 C27 1.371(9) . ?
N3 C38 1.355(18) . ?
N3 C39 1.427(14) . ?
N3 N4 1.80(3) . ?
N4 C38 1.364(17) . ?
N4 C40 1.419(16) . ?
C40 C39 1.415(16) . ?
C41 C38 1.454(17) . ?

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
O2 U1 O1 177.9(2) . . ?
O2 U1 O11 88.69(18) . . ?
O1 U1 O11 91.31(18) . . ?
O2 U1 O10 91.1(2) . . ?
O1 U1 O10 90.8(2) . . ?
O11 U1 O10 69.43(14) . . ?
O2 U1 O20 88.79(19) . . ?
O1 U1 O20 89.11(19) . . ?
O11 U1 O20 82.72(14) . . ?
O10 U1 O20 152.14(15) . . ?
O2 U1 O16 92.44(19) . . ?
O1 U1 O16 88.99(19) . . ?
O11 U1 O16 137.76(15) . . ?
O10 U1 O16 68.33(15) . . ?
O20 U1 O16 139.51(15) . . ?
O2 U1 O13 89.38(19) . . ?
O1 U1 O13 89.71(18) . . ?
O11 U1 O13 154.32(15) . . ?
O10 U1 O13 136.21(16) . . ?
O20 U1 O13 71.65(16) . . ?
O16 U1 O13 67.90(16) . . ?
C33 N1 C35 108.9(7) . . ?
C6 C1 C2 117.2(6) . . ?
C6 C1 C7 114.1(5) . . ?
C2 C1 C7 128.8(5) . . ?
O3 U2 O3 180.0 2 . ?
O3 U2 O24 92.0(2) 2 . ?
O3 U2 O24 88.0(2) . . ?
O3 U2 O24 88.0(2) 2 2 ?
O3 U2 O24 92.0(2) . 2 ?
O24 U2 O24 180.0 . 2 ?
O3 U2 O18 88.9(2) 2 2 ?
O3 U2 O18 91.1(2) . 2 ?
O24 U2 O18 90.02(18) . 2 ?
O24 U2 O18 89.98(18) 2 2 ?
O3 U2 O18 91.1(2) 2 . ?
O3 U2 O18 88.9(2) . . ?
O24 U2 O18 89.98(18) . . ?
O24 U2 O18 90.02(18) 2 . ?
O18 U2 O18 180.0 2 . ?
C33 N2 C34 111.0(7) . . ?
C3 C2 C1 118.1(6) . . ?
C3 C2 C8 116.3(5) . . ?
C1 C2 C8 125.4(5) . . ?
O4 U3 O5 177.7(2) . . ?
O4 U3 O21 93.87(18) . 2_545 ?
O5 U3 O21 88.30(18) . 2_545 ?
O4 U3 O17 90.34(18) . . ?
O5 U3 O17 87.36(18) . . ?
O21 U3 O17 151.48(14) 2_545 . ?
O4 U3 O23 87.45(18) . . ?
O5 U3 O23 92.33(17) . . ?
O21 U3 O23 74.93(14) 2_545 . ?
O17 U3 O23 77.11(14) . . ?
O4 U3 O12 92.58(18) . . ?
O5 U3 O12 88.82(17) . . ?
O21 U3 O12 73.46(15) 2_545 . ?
O17 U3 O12 134.56(14) . . ?
O23 U3 O12 148.31(15) . . ?
O4 U3 O19 92.05(18) . . ?
O5 U3 O19 86.73(18) . . ?
O21 U3 O19 141.78(15) 2_545 . ?
O17 U3 O19 66.01(14) . . ?
O23 U3 O19 143.11(14) . . ?
O12 U3 O19 68.57(15) . . ?
C4 C3 C2 123.1(6) . . ?
O6 U4 O7 179.3(2) . . ?
O6 U4 O25 94.20(19) . . ?
O7 U4 O25 86.35(19) . . ?
O6 U4 O25 85.41(19) . 2_656 ?
O7 U4 O25 95.1(2) . 2_656 ?
O25 U4 O25 67.92(17) . 2_656 ?
O6 U4 O14 89.19(18) . . ?
O7 U4 O14 90.15(19) . . ?
O25 U4 O14 145.71(16) . . ?
O25 U4 O14 146.34(15) 2_656 . ?
O6 U4 O9 93.09(19) . 1_565 ?
O7 U4 O9 86.7(2) . 1_565 ?
O25 U4 O9 141.98(14) . 1_565 ?
O25 U4 O9 75.58(14) 2_656 1_565 ?
O14 U4 O9 71.58(16) . 1_565 ?
O6 U4 O15 90.2(2) . 2_646 ?
O7 U4 O15 89.6(2) . 2_646 ?
O25 U4 O15 75.16(15) . 2_646 ?
O25 U4 O15 142.33(14) 2_656 2_646 ?
O14 U4 O15 70.71(16) . 2_646 ?
O9 U4 O15 142.08(15) 1_565 2_646 ?
O6 U4 U4 89.77(14) . 2_656 ?
O7 U4 U4 90.89(15) . 2_656 ?
O25 U4 U4 33.97(10) . 2_656 ?
O25 U4 U4 33.95(10) 2_656 2_656 ?
O14 U4 U4 178.86(11) . 2_656 ?
O9 U4 U4 108.94(11) 1_565 2_656 ?
O15 U4 U4 108.84(11) 2_646 2_656 ?
C5 C4 C3 118.2(7) . . ?
C16 O15 U4 125.1(4) . 2_646 ?
O14 C15 O13 120.7(6) . . ?
O14 C15 C9 118.3(6) . . ?
O13 C15 C9 120.9(5) . . ?
C16 O16 U1 140.0(4) . . ?
O16 C16 O15 122.3(6) . . ?
O16 C16 C10 120.4(5) . . ?
O15 C16 C10 117.2(6) . . ?
C7 O9 U4 132.1(4) . 1_545 ?
C14 C9 C10 117.5(7) . . ?
C14 C9 C15 118.0(6) . . ?
C10 C9 C15 124.4(6) . . ?
C6 C5 C4 119.5(7) . . ?
O12 C8 O11 123.1(5) . . ?
O12 C8 C2 116.4(5) . . ?
O11 C8 C2 120.5(5) . . ?
C23 O17 U3 128.6(4) . . ?
C22 C17 C18 118.2(6) . . ?
C22 C17 C23 120.4(6) . . ?
C18 C17 C23 121.4(6) . . ?
C7 O10 U1 144.8(4) . . ?
C11 C10 C9 118.9(7) . . ?
C11 C10 C16 116.0(6) . . ?
C9 C10 C16 125.0(6) . . ?
C21 C20 C19 119.6(7) . . ?
C24 O20 U1 130.7(4) . . ?
C23 O18 U2 137.2(5) . . ?
C19 C18 C17 119.0(6) . . ?
C19 C18 C24 118.8(6) . . ?
C17 C18 C24 122.1(6) . . ?
C20 C21 C22 119.9(7) . . ?
C31 O21 U3 142.1(4) . 2_545 ?
C17 C22 C21 122.4(7) . . ?
C5 C6 C1 123.8(7) . . ?
C32 O23 U3 139.3(4) . . ?
O17 C23 O18 123.8(6) . . ?
O17 C23 C17 119.7(6) . . ?
O18 C23 C17 116.2(6) . . ?
C20 C19 C18 120.8(7) . . ?
C24 O19 U3 125.6(4) . . ?
O10 C7 O9 121.7(6) . . ?
O10 C7 C1 121.3(5) . . ?
O9 C7 C1 116.7(5) . . ?
C15 O13 U1 137.1(4) . . ?
C14 C13 C12 118.9(8) . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 C32 117.0(5) . . ?
C25 C26 C32 123.1(5) . . ?
C30 C25 C26 118.4(6) . . ?
C30 C25 C31 120.5(5) . . ?
C26 C25 C31 121.1(5) . . ?
U4 O25 U4 112.08(17) . 2_656 ?
O19 C24 O20 123.0(6) . . ?
O19 C24 C18 120.2(6) . . ?
O20 C24 C18 116.8(5) . . ?
C32 O24 U2 172.8(5) . . ?
C12 C11 C10 121.2(8) . . ?
C8 O11 U1 129.5(4) . . ?
C8 O12 U3 133.2(4) . . ?
C11 C12 C13 119.7(8) . . ?
C13 C14 C9 123.6(7) . . ?
C15 O14 U4 145.1(4) . . ?
C34 C35 N1 108.1(8) . . ?
C35 C34 N2 105.7(8) . . ?
N2 C33 N1 106.3(7) . . ?
N2 C33 C36 128.0(10) . . ?
N1 C33 C36 125.4(10) . . ?
O23 C32 O24 123.8(5) . . ?
O23 C32 C26 118.9(5) . . ?
O24 C32 C26 116.8(5) . . ?
O22 C31 O21 122.9(6) . . ?
O22 C31 C25 118.6(5) . . ?
O21 C31 C25 118.4(5) . . ?
C29 C30 C25 121.3(6) . . ?
C30 C29 C28 119.7(6) . . ?
C27 C28 C29 119.6(6) . . ?
C28 C27 C26 121.1(6) . . ?
C38 N3 C39 124(2) . . ?
C38 N3 N4 48.9(11) . . ?
C39 N3 N4 75.7(14) . . ?
C38 N4 C40 137(2) . . ?
C38 N4 N3 48.4(11) . . ?
C40 N4 N3 88.5(16) . . ?
C39 C40 N4 89.7(18) . . ?
C40 C39 N3 105.4(18) . . ?
N3 C38 N4 82.7(19) . . ?
N3 C38 C41 131(2) . . ?
N4 C38 C41 138(2) . . ?

_refine_diff_density_max         2.247
_refine_diff_density_min         -2.504
_refine_diff_density_rms         0.237

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_u_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2008318'
loop_
_audit_author_name
_audit_author_address
'Grigory Andreev'
;Institute of Physical Chemistry and Electrochemistry 
Russia
;
_audit_update_record             
;
2020-09-10 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_u                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O13 Check 
RESPONSE: Hydrogen atoms of water molecules were not localized 
;
_vrf_PLAT430_u                   
;
PROBLEM: Short Inter D...A Contact  O2       ..O14      .       2.82 Ang.  
RESPONSE: These short distances correspond to the hydrogen bonds 
;
_vrf_PLAT910_u                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: Data completeness is 99.7%, which is enough
for a good refinement of data. Most of the missing reflections were excluded in order to avoid problems related to
extinction and saturation common to low theta reflections 
;
_vrf_PLAT973_u                   
;
PROBLEM: Check Calcd Positive Resid. Density on        U2       1.52 eA-3  
RESPONSE: This residual density is located close to the U atom and arises from the ripples around heavy atom caused by the resolution truncation
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C128 H96 As4 O34 U4'
_chemical_formula_weight         3429.84

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'
Li Li -0.0003 0.0001 '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'
As As 0.0499 2.0058 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.692(3)
_cell_length_b                   16.767(3)
_cell_length_c                   22.256(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.410(9)
_cell_angle_gamma                90
_cell_volume                     5818.9(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10858
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      28.25

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_F_000             3272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.761
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68627
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         30.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             17165
_reflns_number_gt                11254
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17165
_refine_ls_number_parameters     766
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.42620(2) -0.57051(2) 0.45619(2) 0.00925(5) Uani 1 1 d . . . . .
C1 C 1.3690(3) -0.5636(4) 0.2531(3) 0.0097(12) Uani 1 1 d . U . . .
O1 O 1.3350(2) -0.5102(3) 0.46194(19) 0.0132(9) Uani 1 1 d . . . . .
As1 As 1.49844(4) 0.03853(4) 0.68284(3) 0.00997(13) Uani 1 1 d . . . . .
As2 As 1.00330(4) 0.29548(4) 0.60050(3) 0.01056(13) Uani 1 1 d . . . . .
U2 U 1.55718(2) -0.41894(2) 0.36598(2) 0.00798(5) Uani 1 1 d . . . . .
C2 C 1.3981(3) -0.5083(3) 0.2128(2) 0.0057(11) Uani 1 1 d . U . . .
O2 O 1.5102(2) -0.6400(3) 0.44677(19) 0.0147(9) Uani 1 1 d . . . . .
O5 O 1.4309(3) -0.5066(3) 0.34841(18) 0.0131(9) Uani 1 1 d . . . . .
C5 C 1.2847(4) -0.6299(4) 0.1703(3) 0.0145(13) Uani 1 1 d . . . . .
H5A H 1.248025 -0.671167 0.156431 0.017 Uiso 1 1 calc R U . . .
O6 O 1.3658(3) -0.6201(3) 0.35084(18) 0.0146(9) Uani 1 1 d . . . . .
C6 C 1.3131(4) -0.6232(4) 0.2304(3) 0.0135(13) Uani 1 1 d . . . . .
H6A H 1.294283 -0.660085 0.257213 0.016 Uiso 1 1 calc R U . . .
C7 C 1.3909(3) -0.5631(3) 0.3210(3) 0.0077(11) Uani 1 1 d . . . . .
O7 O 1.4539(3) -0.3805(3) 0.19736(19) 0.0176(10) Uani 1 1 d . . . . .
C8 C 1.4629(4) -0.4425(4) 0.2272(3) 0.0139(13) Uani 1 1 d . . . . .
O8 O 1.5288(2) -0.4578(2) 0.26570(18) 0.0104(9) Uani 1 1 d . . . . .
O9 O 1.6134(3) -0.3438(3) 0.45498(18) 0.0130(9) Uani 1 1 d . . . . .
C9 C 1.7123(3) -0.2315(3) 0.4605(3) 0.0082(11) Uani 1 1 d . . . . .
O10 O 1.6805(3) -0.3135(3) 0.54227(19) 0.0173(10) Uani 1 1 d . . . . .
O11 O 1.6201(3) -0.2127(3) 0.30578(19) 0.0152(9) Uani 1 1 d . . . . .
O12 O 1.6634(2) -0.3307(3) 0.34388(18) 0.0119(9) Uani 1 1 d . . . . .
O1W O 1.4856(2) -0.5340(3) 0.54902(17) 0.0109(9) Uani 1 1 d . . . . .
O3 O 1.4804(2) -0.3423(2) 0.35441(18) 0.0123(9) Uani 1 1 d . . . . .
C3 C 1.3666(4) -0.5140(4) 0.1516(3) 0.0119(13) Uani 1 1 d . . . . .
H3A H 1.383523 -0.476131 0.124785 0.014 Uiso 1 1 calc R U . . .
O4 O 1.6381(3) -0.4940(3) 0.37145(19) 0.0134(9) Uani 1 1 d . . . . .
C4 C 1.3114(4) -0.5738(4) 0.1299(3) 0.0133(12) Uani 1 1 d . . . . .
H4A H 1.292157 -0.576807 0.088871 0.016 Uiso 1 1 calc R U . . .
C10 C 1.7081(3) -0.2115(4) 0.3988(3) 0.0094(12) Uani 1 1 d . . . . .
C11 C 1.7521(3) -0.1439(4) 0.3826(3) 0.0124(13) Uani 1 1 d . . . . .
H11A H 1.749291 -0.129696 0.342020 0.015 Uiso 1 1 calc R U . . .
C12 C 1.7993(4) -0.0979(4) 0.4250(3) 0.0156(14) Uani 1 1 d . . . . .
H12A H 1.829532 -0.054072 0.412950 0.019 Uiso 1 1 calc R U . . .
C13 C 1.8021(4) -0.1163(4) 0.4853(3) 0.0136(13) Uani 1 1 d . . . . .
H13A H 1.832617 -0.084250 0.514287 0.016 Uiso 1 1 calc R U . . .
O13 O 1.3935(3) -0.7168(3) 0.80897(19) 0.0216(11) Uani 1 1 d . . . . .
C14 C 1.7593(4) -0.1825(4) 0.5025(3) 0.0117(12) Uani 1 1 d . . . . .
H14A H 1.761758 -0.194924 0.543400 0.014 Uiso 1 1 calc R U . . .
O14 O 1.3160(3) -0.3580(3) 0.5744(2) 0.0203(10) Uani 1 1 d . . . . .
C15 C 1.6679(4) -0.3005(4) 0.4864(3) 0.0099(12) Uani 1 1 d . . . . .
O15 O 1.2817(4) -0.1167(4) 0.5238(3) 0.0486(16) Uani 1 1 d . . . . .
C16 C 1.6581(3) -0.2540(4) 0.3460(3) 0.0086(12) Uani 1 1 d . . . . .
O16 O 0.8042(3) 0.2373(3) 0.4158(2) 0.0301(13) Uani 1 1 d . . . . .
C17 C 1.5557(4) -0.0594(4) 0.6703(3) 0.0113(12) Uani 1 1 d . . . . .
C18 C 1.5190(4) -0.1335(4) 0.6733(3) 0.0164(14) Uani 1 1 d . . . . .
H18A H 1.462338 -0.137498 0.681622 0.020 Uiso 1 1 calc R U . . .
C19 C 1.5639(4) -0.2014(4) 0.6643(3) 0.0163(14) Uani 1 1 d . . . . .
H19A H 1.538182 -0.251133 0.666638 0.020 Uiso 1 1 calc R U . . .
C20 C 1.6491(4) -0.1955(4) 0.6516(3) 0.0165(14) Uani 1 1 d . . . . .
H20A H 1.679882 -0.241369 0.644638 0.020 Uiso 1 1 calc R U . . .
C21 C 1.6873(4) -0.1219(4) 0.6494(3) 0.0128(13) Uani 1 1 d . . . . .
H21A H 1.744446 -0.118463 0.642138 0.015 Uiso 1 1 calc R U . . .
C22 C 1.6421(4) -0.0534(4) 0.6578(3) 0.0136(13) Uani 1 1 d . . . . .
H22A H 1.667888 -0.003699 0.655423 0.016 Uiso 1 1 calc R U . . .
C23 C 1.5655(4) 0.0884(4) 0.7494(3) 0.0136(13) Uani 1 1 d . . . . .
C24 C 1.6141(4) 0.0386(4) 0.7895(3) 0.0134(13) Uani 1 1 d . . . . .
H24A H 1.613964 -0.016114 0.782757 0.016 Uiso 1 1 calc R U . . .
C25 C 1.6623(4) 0.0702(4) 0.8390(3) 0.0160(13) Uani 1 1 d . . . . .
H25A H 1.694612 0.036796 0.866055 0.019 Uiso 1 1 calc R U . . .
C26 C 1.6629(4) 0.1512(4) 0.8487(3) 0.0174(14) Uani 1 1 d . . . . .
H26A H 1.695805 0.172123 0.882343 0.021 Uiso 1 1 calc R U . . .
C27 C 1.6150(4) 0.2024(4) 0.8087(3) 0.0170(14) Uani 1 1 d . . . . .
H27A H 1.616653 0.257134 0.815356 0.020 Uiso 1 1 calc R U . . .
C28 C 1.5644(4) 0.1710(4) 0.7586(3) 0.0138(13) Uani 1 1 d . . . . .
H28A H 1.530808 0.204148 0.732132 0.017 Uiso 1 1 calc R U . . .
C29 C 1.3871(4) 0.0124(4) 0.7038(3) 0.0140(13) Uani 1 1 d . . . . .
C30 C 1.3663(4) 0.0355(4) 0.7601(3) 0.0170(14) Uani 1 1 d . . . . .
H30A H 1.404266 0.065159 0.786313 0.020 Uiso 1 1 calc R U . . .
C31 C 1.2870(4) 0.0131(4) 0.7760(3) 0.0226(16) Uani 1 1 d . . . . .
H31A H 1.271504 0.028641 0.813356 0.027 Uiso 1 1 calc R U . . .
C32 C 1.2309(4) -0.0313(4) 0.7384(3) 0.0212(15) Uani 1 1 d . . . . .
H32A H 1.177807 -0.045328 0.750132 0.025 Uiso 1 1 calc R U . . .
C33 C 1.2533(4) -0.0550(4) 0.6832(3) 0.0189(15) Uani 1 1 d . . . . .
H33A H 1.215673 -0.085870 0.657661 0.023 Uiso 1 1 calc R U . . .
C34 C 1.3319(4) -0.0332(4) 0.6655(3) 0.0141(13) Uani 1 1 d . . . . .
H34A H 1.347264 -0.049108 0.628163 0.017 Uiso 1 1 calc R U . . .
C35 C 1.4973(4) 0.0964(4) 0.6085(3) 0.0100(12) Uani 1 1 d . . . . .
C36 C 1.5427(4) 0.1657(4) 0.6048(3) 0.0153(13) Uani 1 1 d . . . . .
H36A H 1.574058 0.186795 0.639019 0.018 Uiso 1 1 calc R U . . .
C37 C 1.5413(4) 0.2036(4) 0.5500(3) 0.0186(14) Uani 1 1 d . . . . .
H37A H 1.571921 0.250790 0.547599 0.022 Uiso 1 1 calc R U . . .
C38 C 1.4959(4) 0.1738(4) 0.4989(3) 0.0206(15) Uani 1 1 d . . . . .
H38A H 1.495865 0.200245 0.462176 0.025 Uiso 1 1 calc R U . . .
C39 C 1.4499(4) 0.1037(4) 0.5026(3) 0.0235(16) Uani 1 1 d . . . . .
H39A H 1.418457 0.083055 0.468263 0.028 Uiso 1 1 calc R U . . .
C40 C 1.4508(4) 0.0645(4) 0.5572(3) 0.0182(14) Uani 1 1 d . . . . .
H40A H 1.420547 0.017145 0.559643 0.022 Uiso 1 1 calc R U . . .
C41 C 0.9993(4) 0.2238(4) 0.5340(3) 0.0124(13) Uani 1 1 d . . . . .
C42 C 1.0277(4) 0.2456(4) 0.4792(3) 0.0170(14) Uani 1 1 d . . . . .
H42A H 1.052608 0.295311 0.474964 0.020 Uiso 1 1 calc R U . . .
C43 C 1.0185(4) 0.1933(4) 0.4316(3) 0.0162(14) Uani 1 1 d . . . . .
H43A H 1.039326 0.206777 0.395442 0.019 Uiso 1 1 calc R U . . .
C44 C 0.9787(4) 0.1207(4) 0.4370(3) 0.0190(15) Uani 1 1 d . . . . .
H44A H 0.970619 0.086330 0.404059 0.023 Uiso 1 1 calc R U . . .
C45 C 0.9510(5) 0.0993(4) 0.4915(3) 0.0266(17) Uani 1 1 d . . . . .
H45A H 0.924900 0.050028 0.495270 0.032 Uiso 1 1 calc R U . . .
C46 C 0.9613(4) 0.1498(4) 0.5400(3) 0.0220(16) Uani 1 1 d . . . . .
H46A H 0.943174 0.134762 0.576748 0.026 Uiso 1 1 calc R U . . .
C47 C 1.0670(4) 0.2538(4) 0.6719(3) 0.0114(12) Uani 1 1 d . . . . .
C48 C 1.0380(4) 0.1840(4) 0.6969(3) 0.0171(14) Uani 1 1 d . . . . .
H48A H 0.988639 0.158639 0.679473 0.020 Uiso 1 1 calc R U . . .
C49 C 1.0844(4) 0.1531(4) 0.7484(3) 0.0189(14) Uani 1 1 d . . . . .
H49A H 1.067569 0.105509 0.765108 0.023 Uiso 1 1 calc R U . . .
C50 C 1.1558(4) 0.1933(4) 0.7748(3) 0.0182(14) Uani 1 1 d . . . . .
H50A H 1.186223 0.173223 0.809783 0.022 Uiso 1 1 calc R U . . .
C51 C 1.1822(4) 0.2623(4) 0.7501(3) 0.0195(14) Uani 1 1 d . . . . .
H51A H 1.230384 0.288835 0.768251 0.023 Uiso 1 1 calc R U . . .
C52 C 1.1379(4) 0.2927(4) 0.6985(3) 0.0138(13) Uani 1 1 d . . . . .
H52A H 1.156111 0.339673 0.681640 0.017 Uiso 1 1 calc R U . . .
C53 C 1.0514(4) 0.3949(4) 0.5819(3) 0.0135(13) Uani 1 1 d . . . . .
C54 C 1.1326(4) 0.3991(4) 0.5614(3) 0.0184(14) Uani 1 1 d . . . . .
H54A H 1.163320 0.352759 0.555692 0.022 Uiso 1 1 calc R U . . .
C55 C 1.1665(4) 0.4726(4) 0.5498(3) 0.0203(15) Uani 1 1 d . . . . .
H55A H 1.220237 0.475677 0.536041 0.024 Uiso 1 1 calc R U . . .
C56 C 1.1218(4) 0.5411(4) 0.5582(3) 0.0231(16) Uani 1 1 d . . . . .
H56A H 1.145320 0.590355 0.550058 0.028 Uiso 1 1 calc R U . . .
C57 C 1.0416(4) 0.5374(4) 0.5789(3) 0.0198(15) Uani 1 1 d . . . . .
H57A H 1.012127 0.584032 0.585832 0.024 Uiso 1 1 calc R U . . .
C58 C 1.0060(4) 0.4638(4) 0.5890(3) 0.0142(13) Uani 1 1 d . . . . .
H58A H 0.951032 0.460886 0.600736 0.017 Uiso 1 1 calc R U . . .
C59 C 0.8882(4) 0.3131(4) 0.6158(3) 0.0110(12) Uani 1 1 d . . . . .
C60 C 0.8687(4) 0.3247(4) 0.6745(3) 0.0122(13) Uani 1 1 d . . . . .
H60A H 0.910886 0.319459 0.707079 0.015 Uiso 1 1 calc R U . . .
C61 C 0.7854(4) 0.3443(4) 0.6835(3) 0.0207(15) Uani 1 1 d . . . . .
H61A H 0.771238 0.350956 0.722676 0.025 Uiso 1 1 calc R U . . .
C62 C 0.7235(4) 0.3540(4) 0.6356(3) 0.0213(16) Uani 1 1 d . . . . .
H62A H 0.668578 0.370009 0.642156 0.026 Uiso 1 1 calc R U . . .
C63 C 0.7430(4) 0.3398(4) 0.5768(3) 0.0214(16) Uani 1 1 d . . . . .
H63A H 0.700515 0.344724 0.544396 0.026 Uiso 1 1 calc R U . . .
C64 C 0.8248(4) 0.3186(4) 0.5667(3) 0.0169(14) Uani 1 1 d . . . . .
H64A H 0.837690 0.308117 0.527655 0.020 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
U1 O1 1.769(4) . ?
U1 O2 1.790(4) . ?
U1 O1W 2.245(4) 3_846 ?
U1 O1W 2.254(4) . ?
U1 O6 2.567(4) . ?
U1 O10 2.570(4) 3_846 ?
U1 O9 2.576(4) 3_846 ?
U1 O5 2.636(4) . ?
U1 C15 2.985(6) 3_846 ?
U1 C7 3.000(6) . ?
U1 U1 3.7081(6) 3_846 ?
U1 U2 3.9411(7) 3_846 ?
C1 C6 1.386(8) . ?
C1 C2 1.402(8) . ?
C1 C7 1.513(8) . ?
As1 C17 1.907(6) . ?
As1 C29 1.909(6) . ?
As1 C23 1.912(6) . ?
As1 C35 1.917(6) . ?
As2 C53 1.895(6) . ?
As2 C59 1.898(5) . ?
As2 C41 1.902(6) . ?
As2 C47 1.913(6) . ?
U2 O3 1.761(4) . ?
U2 O4 1.783(4) . ?
U2 O1W 2.221(4) 3_846 ?
U2 O8 2.320(4) . ?
U2 O12 2.323(4) . ?
U2 O9 2.429(4) . ?
U2 O5 2.463(4) . ?
C2 C3 1.398(8) . ?
C2 C8 1.509(8) . ?
O5 C7 1.256(7) . ?
C5 C6 1.369(8) . ?
C5 C4 1.397(9) . ?
O6 C7 1.252(7) . ?
O7 C8 1.234(7) . ?
C8 O8 1.292(7) . ?
O9 C15 1.270(7) . ?
C9 C14 1.392(8) . ?
C9 C10 1.409(8) . ?
C9 C15 1.498(8) . ?
O10 C15 1.256(7) . ?
O11 C16 1.232(7) . ?
O12 C16 1.289(7) . ?
C3 C4 1.378(8) . ?
C10 C11 1.394(8) . ?
C10 C16 1.516(8) . ?
C11 C12 1.372(8) . ?
C12 C13 1.373(8) . ?
C13 C14 1.373(8) . ?
C17 C18 1.375(8) . ?
C17 C22 1.417(8) . ?
C18 C19 1.366(9) . ?
C19 C20 1.401(8) . ?
C20 C21 1.375(9) . ?
C21 C22 1.374(8) . ?
C23 C24 1.386(8) . ?
C23 C28 1.400(9) . ?
C24 C25 1.372(9) . ?
C25 C26 1.374(9) . ?
C26 C27 1.395(9) . ?
C27 C28 1.396(9) . ?
C29 C34 1.376(8) . ?
C29 C30 1.385(8) . ?
C30 C31 1.382(8) . ?
C31 C32 1.365(10) . ?
C32 C33 1.375(9) . ?
C33 C34 1.385(8) . ?
C35 C36 1.370(8) . ?
C35 C40 1.391(9) . ?
C36 C37 1.373(9) . ?
C37 C38 1.366(9) . ?
C38 C39 1.387(9) . ?
C39 C40 1.379(9) . ?
C41 C46 1.388(9) . ?
C41 C42 1.393(8) . ?
C42 C43 1.371(9) . ?
C43 C44 1.378(9) . ?
C44 C45 1.382(9) . ?
C45 C46 1.367(9) . ?
C47 C52 1.367(8) . ?
C47 C48 1.394(8) . ?
C48 C49 1.388(9) . ?
C49 C50 1.381(9) . ?
C50 C51 1.365(9) . ?
C51 C52 1.372(9) . ?
C53 C58 1.376(8) . ?
C53 C54 1.403(8) . ?
C54 C55 1.377(9) . ?
C55 C56 1.370(10) . ?
C56 C57 1.388(9) . ?
C57 C58 1.384(9) . ?
C59 C60 1.387(8) . ?
C59 C64 1.397(8) . ?
C60 C61 1.385(8) . ?
C61 C62 1.370(9) . ?
C62 C63 1.397(9) . ?
C63 C64 1.373(8) . ?

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 O2 173.51(19) . . ?
O1 U1 O1W 93.77(17) . 3_846 ?
O2 U1 O1W 92.05(17) . 3_846 ?
O1 U1 O1W 91.90(17) . . ?
O2 U1 O1W 92.85(17) . . ?
O1W U1 O1W 68.98(16) 3_846 . ?
O1 U1 O6 91.84(17) . . ?
O2 U1 O6 83.33(17) . . ?
O1W U1 O6 111.90(13) 3_846 . ?
O1W U1 O6 176.08(14) . . ?
O1 U1 O10 84.16(17) . 3_846 ?
O2 U1 O10 89.91(17) . 3_846 ?
O1W U1 O10 176.88(14) 3_846 3_846 ?
O1W U1 O10 113.36(14) . 3_846 ?
O6 U1 O10 65.92(13) . 3_846 ?
O1 U1 O9 89.82(16) . 3_846 ?
O2 U1 O9 88.32(16) . 3_846 ?
O1W U1 O9 132.72(14) 3_846 3_846 ?
O1W U1 O9 63.79(14) . 3_846 ?
O6 U1 O9 115.08(13) . 3_846 ?
O10 U1 O9 49.75(13) 3_846 3_846 ?
O1 U1 O5 86.46(16) . . ?
O2 U1 O5 93.58(16) . . ?
O1W U1 O5 63.59(13) 3_846 . ?
O1W U1 O5 132.30(14) . . ?
O6 U1 O5 49.14(13) . . ?
O10 U1 O5 113.86(13) 3_846 . ?
O9 U1 O5 163.55(13) 3_846 . ?
O1 U1 C15 86.59(17) . 3_846 ?
O2 U1 C15 89.10(17) . 3_846 ?
O1W U1 C15 157.71(15) 3_846 3_846 ?
O1W U1 C15 88.73(15) . 3_846 ?
O6 U1 C15 90.35(15) . 3_846 ?
O10 U1 C15 24.71(14) 3_846 3_846 ?
O9 U1 C15 25.04(14) 3_846 3_846 ?
O5 U1 C15 138.55(15) . 3_846 ?
O1 U1 C7 89.36(17) . . ?
O2 U1 C7 88.01(17) . . ?
O1W U1 C7 87.81(15) 3_846 . ?
O1W U1 C7 156.79(15) . . ?
O6 U1 C7 24.45(14) . . ?
O10 U1 C7 89.83(14) 3_846 . ?
O9 U1 C7 139.41(14) 3_846 . ?
O5 U1 C7 24.69(13) . . ?
C15 U1 C7 114.48(16) 3_846 . ?
O1 U1 U1 93.44(14) . 3_846 ?
O2 U1 U1 92.97(14) . 3_846 ?
O1W U1 U1 34.57(10) 3_846 3_846 ?
O1W U1 U1 34.41(10) . 3_846 ?
O6 U1 U1 146.33(9) . 3_846 ?
O10 U1 U1 147.72(9) 3_846 3_846 ?
O9 U1 U1 98.18(9) 3_846 3_846 ?
O5 U1 U1 98.05(9) . 3_846 ?
C15 U1 U1 123.14(12) 3_846 3_846 ?
C7 U1 U1 122.38(11) . 3_846 ?
O1 U1 U2 85.20(14) . 3_846 ?
O2 U1 U2 96.97(14) . 3_846 ?
O1W U1 U2 96.60(10) 3_846 3_846 ?
O1W U1 U2 28.05(10) . 3_846 ?
O6 U1 U2 151.49(9) . 3_846 ?
O10 U1 U2 85.57(9) 3_846 3_846 ?
O9 U1 U2 36.75(9) 3_846 3_846 ?
O5 U1 U2 157.92(9) . 3_846 ?
C15 U1 U2 61.19(12) 3_846 3_846 ?
C7 U1 U2 173.21(10) . 3_846 ?
U1 U1 U2 62.162(10) 3_846 3_846 ?
C6 C1 C2 118.9(5) . . ?
C6 C1 C7 115.6(5) . . ?
C2 C1 C7 125.5(5) . . ?
C17 As1 C29 107.3(3) . . ?
C17 As1 C23 105.2(3) . . ?
C29 As1 C23 110.5(3) . . ?
C17 As1 C35 105.6(2) . . ?
C29 As1 C35 114.0(3) . . ?
C23 As1 C35 113.5(3) . . ?
C53 As2 C59 108.2(3) . . ?
C53 As2 C41 111.4(3) . . ?
C59 As2 C41 106.7(3) . . ?
C53 As2 C47 108.6(3) . . ?
C59 As2 C47 109.1(2) . . ?
C41 As2 C47 112.6(3) . . ?
O3 U2 O4 174.90(18) . . ?
O3 U2 O1W 96.71(17) . 3_846 ?
O4 U2 O1W 88.38(17) . 3_846 ?
O3 U2 O8 90.54(17) . . ?
O4 U2 O8 85.76(17) . . ?
O1W U2 O8 132.50(15) 3_846 . ?
O3 U2 O12 90.01(16) . . ?
O4 U2 O12 86.65(17) . . ?
O1W U2 O12 134.32(14) 3_846 . ?
O8 U2 O12 92.34(14) . . ?
O3 U2 O9 85.49(17) . . ?
O4 U2 O9 96.86(17) . . ?
O1W U2 O9 66.83(14) 3_846 . ?
O8 U2 O9 160.66(13) . . ?
O12 U2 O9 68.78(13) . . ?
O3 U2 O5 83.48(17) . . ?
O4 U2 O5 98.28(17) . . ?
O1W U2 O5 67.01(14) 3_846 . ?
O8 U2 O5 67.34(13) . . ?
O12 U2 O5 158.49(14) . . ?
O9 U2 O5 130.67(13) . . ?
O3 U2 U1 98.46(13) . 3_846 ?
O4 U2 U1 86.16(13) . 3_846 ?
O1W U2 U1 28.50(10) 3_846 3_846 ?
O8 U2 U1 159.62(10) . 3_846 ?
O12 U2 U1 105.82(10) . 3_846 ?
O9 U2 U1 39.39(9) . 3_846 ?
O5 U2 U1 95.43(9) . 3_846 ?
O3 U2 U1 99.03(13) . . ?
O4 U2 U1 85.31(13) . . ?
O1W U2 U1 27.86(10) 3_846 . ?
O8 U2 U1 104.64(10) . . ?
O12 U2 U1 160.58(10) . . ?
O9 U2 U1 94.68(9) . . ?
O5 U2 U1 40.76(9) . . ?
U1 U2 U1 56.025(9) 3_846 . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 C8 114.4(5) . . ?
C1 C2 C8 127.4(5) . . ?
C7 O5 U2 151.2(4) . . ?
C7 O5 U1 94.1(3) . . ?
U2 O5 U1 101.65(15) . . ?
C6 C5 C4 119.1(6) . . ?
C7 O6 U1 97.5(3) . . ?
C5 C6 C1 122.6(6) . . ?
O6 C7 O5 119.3(5) . . ?
O6 C7 C1 118.4(5) . . ?
O5 C7 C1 122.3(5) . . ?
O6 C7 U1 58.1(3) . . ?
O5 C7 U1 61.2(3) . . ?
C1 C7 U1 176.3(4) . . ?
O7 C8 O8 124.0(6) . . ?
O7 C8 C2 117.9(6) . . ?
O8 C8 C2 117.8(5) . . ?
C8 O8 U2 129.4(4) . . ?
C15 O9 U2 155.0(4) . . ?
C15 O9 U1 95.8(3) . 3_846 ?
U2 O9 U1 103.86(15) . 3_846 ?
C14 C9 C10 118.5(5) . . ?
C14 C9 C15 115.6(5) . . ?
C10 C9 C15 125.9(5) . . ?
C15 O10 U1 96.5(4) . 3_846 ?
C16 O12 U2 125.2(3) . . ?
U2 O1W U1 124.60(18) 3_846 3_846 ?
U2 O1W U1 123.45(18) 3_846 . ?
U1 O1W U1 111.02(16) 3_846 . ?
C4 C3 C2 122.1(6) . . ?
C3 C4 C5 119.1(6) . . ?
C11 C10 C9 118.3(5) . . ?
C11 C10 C16 114.3(5) . . ?
C9 C10 C16 127.4(5) . . ?
C12 C11 C10 121.6(6) . . ?
C11 C12 C13 120.1(6) . . ?
C14 C13 C12 119.4(6) . . ?
C13 C14 C9 121.9(6) . . ?
O10 C15 O9 117.9(5) . . ?
O10 C15 C9 119.1(5) . . ?
O9 C15 C9 122.9(5) . . ?
O10 C15 U1 58.8(3) . 3_846 ?
O9 C15 U1 59.1(3) . 3_846 ?
C9 C15 U1 175.8(4) . 3_846 ?
O11 C16 O12 124.2(6) . . ?
O11 C16 C10 117.7(5) . . ?
O12 C16 C10 117.9(5) . . ?
C18 C17 C22 119.3(6) . . ?
C18 C17 As1 124.3(5) . . ?
C22 C17 As1 116.4(5) . . ?
C19 C18 C17 121.3(6) . . ?
C18 C19 C20 119.4(6) . . ?
C21 C20 C19 120.0(6) . . ?
C22 C21 C20 120.8(6) . . ?
C21 C22 C17 119.1(6) . . ?
C24 C23 C28 121.1(6) . . ?
C24 C23 As1 116.8(5) . . ?
C28 C23 As1 122.1(5) . . ?
C25 C24 C23 119.9(6) . . ?
C24 C25 C26 120.0(6) . . ?
C25 C26 C27 121.0(6) . . ?
C26 C27 C28 119.7(6) . . ?
C27 C28 C23 118.3(6) . . ?
C34 C29 C30 121.3(6) . . ?
C34 C29 As1 120.4(5) . . ?
C30 C29 As1 118.1(5) . . ?
C31 C30 C29 117.7(6) . . ?
C32 C31 C30 122.0(6) . . ?
C31 C32 C33 119.5(6) . . ?
C32 C33 C34 120.2(6) . . ?
C29 C34 C33 119.3(6) . . ?
C36 C35 C40 120.3(6) . . ?
C36 C35 As1 121.7(5) . . ?
C40 C35 As1 117.9(4) . . ?
C35 C36 C37 119.3(6) . . ?
C38 C37 C36 121.6(6) . . ?
C37 C38 C39 119.1(6) . . ?
C40 C39 C38 120.2(7) . . ?
C39 C40 C35 119.5(6) . . ?
C46 C41 C42 120.1(6) . . ?
C46 C41 As2 117.8(4) . . ?
C42 C41 As2 121.9(5) . . ?
C43 C42 C41 119.5(6) . . ?
C42 C43 C44 120.5(6) . . ?
C43 C44 C45 119.7(6) . . ?
C46 C45 C44 120.7(7) . . ?
C45 C46 C41 119.4(6) . . ?
C52 C47 C48 121.0(6) . . ?
C52 C47 As2 120.6(5) . . ?
C48 C47 As2 118.4(5) . . ?
C49 C48 C47 118.6(6) . . ?
C50 C49 C48 119.6(6) . . ?
C51 C50 C49 120.7(6) . . ?
C50 C51 C52 120.3(6) . . ?
C47 C52 C51 119.7(6) . . ?
C58 C53 C54 119.8(6) . . ?
C58 C53 As2 119.3(5) . . ?
C54 C53 As2 120.9(5) . . ?
C55 C54 C53 119.3(6) . . ?
C56 C55 C54 120.7(6) . . ?
C55 C56 C57 120.3(6) . . ?
C58 C57 C56 119.4(6) . . ?
C53 C58 C57 120.4(6) . . ?
C60 C59 C64 121.0(5) . . ?
C60 C59 As2 120.3(5) . . ?
C64 C59 As2 118.6(4) . . ?
C61 C60 C59 118.7(6) . . ?
C62 C61 C60 120.9(6) . . ?
C61 C62 C63 119.9(6) . . ?
C64 C63 C62 120.3(6) . . ?
C63 C64 C59 119.0(6) . . ?

_refine_diff_density_max         1.468
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.241

