# 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 2000227'
loop_
_audit_author_name
_audit_author_address
'Grigory  Andreev '
;Institute of Physical Chemistry and Electrochemistry
Russia
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_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            'C16 H16 O9 U'
_chemical_formula_weight         590.32

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7076(4)
_cell_length_b                   26.0229(9)
_cell_length_c                   11.0787(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.187(2)
_cell_angle_gamma                90
_cell_volume                     3605.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6506
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      25.10

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.05
__exptl_absorpt_coefficient_mu   9.049
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  0.650
_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            41132
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.565
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10513
_reflns_number_gt                7312
_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)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10513
_refine_ls_number_parameters     485
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0681
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.44186(2) 0.22380(2) 0.73745(2) 0.02672(6) Uani 1 1 d . . . . .
U2 U 0.98907(2) 0.02299(2) 0.26851(2) 0.02762(6) Uani 1 1 d . . . . .
O9 O 0.3597(3) 0.28697(16) 0.8511(3) 0.0345(9) Uani 1 1 d D . . . .
H34 H 0.406(3) 0.300(2) 0.918(3) 0.045(19) Uiso 1 1 d D . . . .
H33 H 0.291(2) 0.284(2) 0.867(5) 0.035(17) Uiso 1 1 d D . . . .
O13 O 1.0229(3) 0.06544(15) 0.0805(3) 0.0382(10) Uani 1 1 d . . . . .
O10 O 1.1165(3) 0.04169(15) 0.3432(3) 0.0368(9) Uani 1 1 d . . . . .
O14 O 1.1583(3) 0.28330(15) -0.0946(4) 0.0463(11) Uani 1 1 d . . . . .
O7 O 0.5333(3) 0.14203(15) 0.7197(3) 0.0429(11) Uani 1 1 d . . . . .
O5 O 0.2818(4) 0.52358(16) 0.6031(4) 0.0490(11) Uani 1 1 d . . . . .
O18 O 1.0738(4) -0.03559(16) 0.1430(4) 0.0386(10) Uani 1 1 d D . . . .
H36 H 1.144(2) -0.030(3) 0.133(6) 0.11(3) Uiso 1 1 d D . . . .
H35 H 1.037(4) -0.050(2) 0.068(3) 0.049(19) Uiso 1 1 d D . . . .
O16 O 0.9112(3) 0.05761(15) 0.4222(4) 0.0394(10) Uani 1 1 d . . . . .
O12 O 0.9592(3) 0.11354(15) 0.2113(4) 0.0414(10) Uani 1 1 d . . . . .
O15 O 1.0068(3) -0.05069(15) 0.3864(4) 0.0419(10) Uani 1 1 d . . . . .
O3 O 0.4551(3) 0.18711(16) 0.9294(3) 0.0418(10) Uani 1 1 d . . . . .
O1 O 0.3162(3) 0.19567(16) 0.6956(4) 0.0435(10) Uani 1 1 d . . . . .
O2 O 0.5654(3) 0.25413(17) 0.7833(4) 0.0446(11) Uani 1 1 d . . . . .
O11 O 0.8648(3) 0.00210(16) 0.1889(4) 0.0456(11) Uani 1 1 d . . . . .
O17 O 1.2301(4) -0.26265(18) 0.3397(5) 0.0593(14) Uani 1 1 d . . . . .
O6 O 0.4920(3) 0.18751(16) 0.5531(3) 0.0423(11) Uani 1 1 d . . . . .
O8 O 0.6541(4) -0.01258(18) 0.3199(4) 0.0580(13) Uani 1 1 d . . . . .
O4 O 0.3947(4) 0.28763(15) 0.5938(4) 0.0452(11) Uani 1 1 d . . . . .
C4 C 0.3173(4) 0.4758(2) 0.5768(5) 0.0337(13) Uani 1 1 d . . . . .
C2 C 0.3335(5) 0.3883(2) 0.6425(5) 0.0366(14) Uani 1 1 d . . . . .
H2B H 0.323159 0.362961 0.698435 0.044 Uiso 1 1 calc R U . . .
C28 C 1.1969(5) -0.2167(2) 0.3800(6) 0.0432(16) Uani 1 1 d . . . . .
C1 C 0.3820(4) 0.3758(2) 0.5427(4) 0.0258(11) Uani 1 1 d . . . . .
C5 C 0.3646(5) 0.4642(2) 0.4772(5) 0.0406(15) Uani 1 1 d . . . . .
H5A H 0.375173 0.489744 0.421876 0.049 Uiso 1 1 calc R U . . .
C25 C 1.1146(4) -0.1234(2) 0.4392(5) 0.0308(12) Uani 1 1 d . . . . .
C3 C 0.3011(5) 0.4376(2) 0.6586(5) 0.0411(15) Uani 1 1 d . . . . .
H3B H 0.268009 0.445451 0.724792 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3960(5) 0.4147(2) 0.4603(5) 0.0357(14) Uani 1 1 d . . . . .
H6A H 0.427143 0.406928 0.392668 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4123(4) 0.3220(2) 0.5211(5) 0.0286(12) Uani 1 1 d . . . . .
C26 C 1.0972(5) -0.1412(2) 0.3182(6) 0.0453(16) Uani 1 1 d . . . . .
H26A H 1.057120 -0.121380 0.256839 0.054 Uiso 1 1 calc R U . . .
C17 C 1.0401(4) 0.1562(2) 0.0610(5) 0.0311(13) Uani 1 1 d . . . . .
C22 C 1.0992(5) 0.1518(2) -0.0340(5) 0.0366(14) Uani 1 1 d . . . . .
H22A H 1.113538 0.119464 -0.063115 0.044 Uiso 1 1 calc R U . . .
C31 C 1.0685(4) -0.0745(2) 0.4686(5) 0.0296(12) Uani 1 1 d . . . . .
C18 C 1.0197(5) 0.2045(2) 0.1027(5) 0.0386(15) Uani 1 1 d . . . . .
H18B H 0.980191 0.207760 0.165394 0.046 Uiso 1 1 calc R U . . .
C23 C 1.0040(4) 0.1106(2) 0.1186(5) 0.0306(12) Uani 1 1 d . . . . .
C12 C 0.6285(5) 0.0248(2) 0.3951(6) 0.0413(15) Uani 1 1 d . . . . .
C30 C 1.1746(5) -0.1531(2) 0.5280(6) 0.0420(15) Uani 1 1 d . . . . .
H30A H 1.187361 -0.141580 0.608775 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5282(5) 0.1454(2) 0.6048(5) 0.0359(14) Uani 1 1 d . . . . .
C21 C 1.1358(5) 0.1947(2) -0.0841(5) 0.0378(14) Uani 1 1 d . . . . .
H21A H 1.173747 0.191513 -0.148197 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5653(5) 0.1046(2) 0.5326(5) 0.0346(14) Uani 1 1 d . . . . .
C14 C 0.6112(5) 0.0604(2) 0.5889(6) 0.0445(16) Uani 1 1 d . . . . .
H14A H 0.620557 0.057714 0.673857 0.053 Uiso 1 1 calc R U . . .
C20 C 1.1170(5) 0.2426(2) -0.0406(6) 0.0386(15) Uani 1 1 d . . . . .
C27 C 1.1380(6) -0.1871(2) 0.2884(6) 0.0510(18) Uani 1 1 d . . . . .
H27A H 1.126387 -0.198348 0.207456 0.061 Uiso 1 1 calc R U . . .
C13 C 0.6435(5) 0.0203(3) 0.5219(6) 0.0484(17) Uani 1 1 d . . . . .
H13A H 0.674446 -0.009068 0.560970 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5837(6) 0.0683(3) 0.3396(6) 0.0552(19) Uani 1 1 d . . . . .
H11B H 0.573545 0.070668 0.254528 0.066 Uiso 1 1 calc R U . . .
C29 C 1.2168(5) -0.1999(3) 0.5000(7) 0.0499(17) Uani 1 1 d . . . . .
H29A H 1.257653 -0.219612 0.561024 0.060 Uiso 1 1 calc R U . . .
C19 C 1.0574(5) 0.2484(2) 0.0522(6) 0.0414(15) Uani 1 1 d . . . . .
H19A H 1.042989 0.280941 0.080115 0.050 Uiso 1 1 calc R U . . .
C24 C 1.1337(6) 0.3349(2) -0.0616(7) 0.0557(19) Uani 1 1 d . . . . .
H24A H 1.168493 0.358921 -0.107204 0.084 Uiso 1 1 calc R U . . .
H24B H 1.057738 0.340112 -0.080306 0.084 Uiso 1 1 calc R U . . .
H24C H 1.158307 0.339962 0.024549 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5537(5) 0.1079(3) 0.4043(6) 0.0482(17) Uani 1 1 d . . . . .
H10B H 0.525256 0.137452 0.364016 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3079(6) 0.5664(2) 0.5307(7) 0.065(2) Uani 1 1 d . . . . .
H8A H 0.278675 0.597427 0.557999 0.098 Uiso 1 1 calc R U . . .
H8B H 0.384204 0.569578 0.540027 0.098 Uiso 1 1 calc R U . . .
H8C H 0.278261 0.560613 0.445907 0.098 Uiso 1 1 calc R U . . .
C16 C 0.7111(6) -0.0562(2) 0.3737(6) 0.056(2) Uani 1 1 d . . . . .
H16B H 0.723732 -0.079345 0.310262 0.084 Uiso 1 1 calc R U . . .
H16C H 0.778280 -0.045454 0.420795 0.084 Uiso 1 1 calc R U . . .
H16D H 0.669886 -0.073340 0.426338 0.084 Uiso 1 1 calc R U . . .
C32 C 1.2911(7) -0.2951(3) 0.4264(8) 0.083(3) Uani 1 1 d . . . . .
H32A H 1.309108 -0.325832 0.386568 0.124 Uiso 1 1 calc R U . . .
H32B H 1.355483 -0.277758 0.463289 0.124 Uiso 1 1 calc R U . . .
H32C H 1.250463 -0.303952 0.488682 0.124 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 1.744(4) . ?
U1 O2 1.750(4) . ?
U1 O4 2.305(4) . ?
U1 O3 2.310(4) . ?
U1 O9 2.417(4) . ?
U1 O6 2.435(4) . ?
U1 O7 2.449(4) . ?
U1 C15 2.845(6) . ?
U2 O10 1.752(4) . ?
U2 O11 1.754(4) . ?
U2 O16 2.300(4) . ?
U2 O15 2.308(4) . ?
U2 O18 2.438(4) . ?
U2 O12 2.452(4) . ?
U2 O13 2.462(4) . ?
U2 C23 2.847(5) . ?
O13 C23 1.286(6) . ?
O14 C20 1.366(6) . ?
O14 C24 1.440(7) . ?
O7 C15 1.266(6) . ?
O5 C4 1.372(7) . ?
O5 C8 1.446(7) . ?
O16 C31 1.270(6) 3_756 ?
O12 C23 1.261(6) . ?
O15 C31 1.255(6) . ?
O3 C7 1.256(6) 4_566 ?
O17 C28 1.370(7) . ?
O17 C32 1.406(8) . ?
O6 C15 1.283(6) . ?
O8 C12 1.358(7) . ?
O8 C16 1.420(7) . ?
O4 C7 1.251(6) . ?
C4 C5 1.381(8) . ?
C4 C3 1.385(8) . ?
C2 C3 1.368(8) . ?
C2 C1 1.396(7) . ?
C28 C29 1.379(9) . ?
C28 C27 1.383(9) . ?
C1 C6 1.396(7) . ?
C1 C7 1.481(7) . ?
C5 C6 1.369(8) . ?
C25 C30 1.372(8) . ?
C25 C26 1.398(8) . ?
C25 C31 1.461(7) . ?
C26 C27 1.366(8) . ?
C17 C18 1.380(7) . ?
C17 C22 1.402(7) . ?
C17 C23 1.458(7) . ?
C22 C21 1.366(8) . ?
C18 C19 1.395(8) . ?
C12 C11 1.362(8) . ?
C12 C13 1.389(8) . ?
C30 C29 1.388(8) . ?
C15 C9 1.458(8) . ?
C21 C20 1.372(8) . ?
C9 C14 1.385(8) . ?
C9 C10 1.406(8) . ?
C14 C13 1.385(8) . ?
C20 C19 1.389(8) . ?
C11 C10 1.349(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 177.37(19) . . ?
O1 U1 O4 90.28(18) . . ?
O2 U1 O4 89.18(19) . . ?
O1 U1 O3 89.15(17) . . ?
O2 U1 O3 90.22(17) . . ?
O4 U1 O3 154.32(14) . . ?
O1 U1 O9 87.95(17) . . ?
O2 U1 O9 89.42(17) . . ?
O4 U1 O9 77.66(13) . . ?
O3 U1 O9 76.65(14) . . ?
O1 U1 O6 88.72(17) . . ?
O2 U1 O6 93.67(17) . . ?
O4 U1 O6 76.99(13) . . ?
O3 U1 O6 128.65(14) . . ?
O9 U1 O6 154.42(13) . . ?
O1 U1 O7 92.25(17) . . ?
O2 U1 O7 90.07(18) . . ?
O4 U1 O7 129.78(13) . . ?
O3 U1 O7 75.90(13) . . ?
O9 U1 O7 152.55(13) . . ?
O6 U1 O7 52.95(12) . . ?
O1 U1 C15 88.91(18) . . ?
O2 U1 C15 93.72(19) . . ?
O4 U1 C15 103.69(15) . . ?
O3 U1 C15 101.97(15) . . ?
O9 U1 C15 176.59(16) . . ?
O6 U1 C15 26.70(14) . . ?
O7 U1 C15 26.35(14) . . ?
O10 U2 O11 176.99(18) . . ?
O10 U2 O16 91.37(16) . . ?
O11 U2 O16 91.53(18) . . ?
O10 U2 O15 88.49(17) . . ?
O11 U2 O15 90.93(18) . . ?
O16 U2 O15 85.31(14) . . ?
O10 U2 O18 88.79(16) . . ?
O11 U2 O18 88.20(18) . . ?
O16 U2 O18 163.44(14) . . ?
O15 U2 O18 78.14(14) . . ?
O10 U2 O12 86.72(17) . . ?
O11 U2 O12 94.80(17) . . ?
O16 U2 O12 75.39(13) . . ?
O15 U2 O12 159.98(13) . . ?
O18 U2 O12 121.14(13) . . ?
O10 U2 O13 89.45(15) . . ?
O11 U2 O13 89.42(17) . . ?
O16 U2 O13 127.82(13) . . ?
O15 U2 O13 146.85(14) . . ?
O18 U2 O13 68.74(13) . . ?
O12 U2 O13 52.57(12) . . ?
O10 U2 C23 84.37(17) . . ?
O11 U2 C23 95.85(18) . . ?
O16 U2 C23 101.54(15) . . ?
O15 U2 C23 170.19(15) . . ?
O18 U2 C23 94.95(15) . . ?
O12 U2 C23 26.21(13) . . ?
O13 U2 C23 26.79(13) . . ?
C23 O13 U2 93.6(3) . . ?
C20 O14 C24 119.6(5) . . ?
C15 O7 U1 94.5(3) . . ?
C4 O5 C8 117.6(5) . . ?
C31 O16 U2 143.1(4) 3_756 . ?
C23 O12 U2 94.6(3) . . ?
C31 O15 U2 143.8(4) . . ?
C7 O3 U1 148.3(4) 4_566 . ?
C28 O17 C32 117.8(6) . . ?
C15 O6 U1 94.8(3) . . ?
C12 O8 C16 118.4(5) . . ?
C7 O4 U1 155.0(4) . . ?
O5 C4 C5 125.1(5) . . ?
O5 C4 C3 114.7(5) . . ?
C5 C4 C3 120.2(5) . . ?
C3 C2 C1 120.5(5) . . ?
O17 C28 C29 125.2(6) . . ?
O17 C28 C27 113.8(6) . . ?
C29 C28 C27 121.0(6) . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 C7 120.9(5) . . ?
C2 C1 C7 120.8(5) . . ?
C6 C5 C4 119.5(6) . . ?
C30 C25 C26 118.3(5) . . ?
C30 C25 C31 121.6(5) . . ?
C26 C25 C31 120.0(5) . . ?
C2 C3 C4 120.3(5) . . ?
C5 C6 C1 121.3(5) . . ?
O4 C7 O3 122.5(5) . 4_565 ?
O4 C7 C1 119.4(4) . . ?
O3 C7 C1 118.2(5) 4_565 . ?
C27 C26 C25 121.3(6) . . ?
C18 C17 C22 118.9(5) . . ?
C18 C17 C23 120.1(5) . . ?
C22 C17 C23 121.0(5) . . ?
C21 C22 C17 120.3(5) . . ?
O15 C31 O16 121.0(5) . 3_756 ?
O15 C31 C25 119.5(5) . . ?
O16 C31 C25 119.5(5) 3_756 . ?
C17 C18 C19 121.0(5) . . ?
O12 C23 O13 117.4(5) . . ?
O12 C23 C17 122.0(5) . . ?
O13 C23 C17 120.5(5) . . ?
O12 C23 U2 59.1(3) . . ?
O13 C23 U2 59.7(3) . . ?
C17 C23 U2 164.8(4) . . ?
O8 C12 C11 116.4(6) . . ?
O8 C12 C13 123.6(6) . . ?
C11 C12 C13 120.0(6) . . ?
C25 C30 C29 121.5(6) . . ?
O7 C15 O6 117.3(5) . . ?
O7 C15 C9 122.4(5) . . ?
O6 C15 C9 120.2(5) . . ?
O7 C15 U1 59.1(3) . . ?
O6 C15 U1 58.5(3) . . ?
C9 C15 U1 176.2(4) . . ?
C22 C21 C20 120.5(5) . . ?
C14 C9 C10 117.8(5) . . ?
C14 C9 C15 120.6(5) . . ?
C10 C9 C15 121.5(5) . . ?
C9 C14 C13 121.7(6) . . ?
O14 C20 C21 116.5(5) . . ?
O14 C20 C19 122.8(6) . . ?
C21 C20 C19 120.8(5) . . ?
C26 C27 C28 119.2(6) . . ?
C14 C13 C12 118.5(6) . . ?
C10 C11 C12 121.9(6) . . ?
C28 C29 C30 118.7(6) . . ?
C20 C19 C18 118.5(6) . . ?
C11 C10 C9 120.1(6) . . ?

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
O9 H33 O14 0.922(19) 1.81(2) 2.733(6) 174(5) 1_456 yes
O9 H34 O6 0.921(19) 1.72(2) 2.635(6) 170(6) 4_566 yes
O18 H36 O5 0.94(2) 1.84(2) 2.773(6) 174(7) 4_665 yes
O18 H35 O13 0.951(19) 1.74(2) 2.678(6) 170(5) 3_755 yes

_refine_diff_density_max         1.306
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.175

####################################################################### 
# 
# 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_u5
_database_code_depnum_ccdc_archive 'CCDC 2000229'
loop_
_audit_author_name
_audit_author_address
'Grigory  Andreev '
;Institute of Physical Chemistry and Electrochemistry
Russia
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_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            'C32 H38 N2 O12 U'
_chemical_formula_weight         880.67

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      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                   9.4519(4)
_cell_length_b                   28.0810(11)
_cell_length_c                   13.1169(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.668(3)
_cell_angle_gamma                90
_cell_volume                     3382.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5728
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      28.62

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_F_000             1728
_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    4.862
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.793
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_T_max  0.550
_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            82990
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12862
_reflns_number_gt                9616
_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)+(0.0650P)²+1.4512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12862
_refine_ls_number_parameters     438
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.006
_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 0.25142(2) 0.57097(2) 0.29668(2) 0.01623(5) Uani 1 1 d . . . . .
N1 N 0.7221(5) 0.49327(14) 0.2118(3) 0.0312(9) Uani 1 1 d . . . . .
O1 O 0.3748(3) 0.54985(11) 0.4125(2) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.2026(5) 0.42165(14) 0.1936(3) 0.0189(8) Uani 1 1 d . . . . .
C23 C 0.4807(5) 0.62888(14) 0.2576(3) 0.0183(7) Uani 1 1 d . . . . .
C24 C 1.0793(5) 0.71731(17) 0.1826(4) 0.0305(10) Uani 1 1 d . . . . .
H23A H 1.153357 0.740665 0.182241 0.046 Uiso 1 1 calc R U . . .
H23B H 1.043488 0.705078 0.112920 0.046 Uiso 1 1 calc R U . . .
H23C H 1.119647 0.691731 0.228960 0.046 Uiso 1 1 calc R U . . .
C32 C 0.2955(7) 0.67188(19) 0.9989(4) 0.0382(13) Uani 1 1 d . . . . .
H32A H 0.293172 0.665339 1.070339 0.057 Uiso 1 1 calc R U . . .
H32B H 0.207473 0.687872 0.964333 0.057 Uiso 1 1 calc R U . . .
H32C H 0.377625 0.691810 0.997680 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3183(6) 0.63366(17) 0.8298(4) 0.0291(10) Uani 1 1 d . . . . .
H31A H 0.396622 0.655247 0.828443 0.044 Uiso 1 1 calc R U . . .
H31B H 0.228408 0.646905 0.790173 0.044 Uiso 1 1 calc R U . . .
H31C H 0.336055 0.603787 0.799456 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3085(5) 0.62579(15) 0.9431(4) 0.0253(9) Uani 1 1 d . . . . .
H30 H 0.222405 0.606315 0.942784 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7146(5) 0.63725(15) 0.2032(3) 0.0193(8) Uani 1 1 d . . . . .
H22 H 0.706996 0.605353 0.183636 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8349(5) 0.66278(14) 0.1927(3) 0.0205(8) Uani 1 1 d . . . . .
H21 H 0.906714 0.648499 0.165401 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8469(5) 0.71023(15) 0.2235(3) 0.0213(8) Uani 1 1 d . . . . .
C19 C 0.7364(6) 0.73189(16) 0.2618(4) 0.0293(10) Uani 1 1 d . . . . .
H19 H 0.743609 0.763970 0.279964 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6166(5) 0.70583(15) 0.2729(4) 0.0239(9) Uani 1 1 d . . . . .
H18 H 0.544834 0.719998 0.300423 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6046(5) 0.65778(15) 0.2423(3) 0.0216(8) Uani 1 1 d . . . . .
C15 C 0.0528(5) 0.60663(14) 0.4103(3) 0.0188(8) Uani 1 1 d . . . . .
C16 C -0.5106(6) 0.65236(17) 0.5982(4) 0.0300(10) Uani 1 1 d . . . . .
H15A H -0.576455 0.671726 0.625877 0.045 Uiso 1 1 calc R U . . .
H15B H -0.477853 0.626167 0.644817 0.045 Uiso 1 1 calc R U . . .
H15C H -0.559707 0.640388 0.530518 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0545(6) 0.67166(15) 0.4995(4) 0.0263(9) Uani 1 1 d . . . . .
H14 H 0.023808 0.691151 0.496238 0.032 Uiso 1 1 calc R U . . .
C13 C -0.1651(6) 0.68886(16) 0.5423(4) 0.0312(11) Uani 1 1 d . . . . .
H13 H -0.160081 0.719743 0.568563 0.037 Uiso 1 1 calc R U . . .
C12 C -0.2838(5) 0.66014(15) 0.5463(3) 0.0229(8) Uani 1 1 d . . . . .
O12 O 0.4368(4) 0.59916(12) 0.9940(3) 0.0289(7) Uani 1 1 d . . . . .
H12 H 0.451(9) 0.597(3) 1.069(6) 0.08(3) Uiso 1 1 d . . . . .
C11 C -0.2901(5) 0.61294(15) 0.5099(3) 0.0217(8) Uani 1 1 d . . . . .
H11 H -0.367978 0.593356 0.513846 0.026 Uiso 1 1 calc R U . . .
O11 O -0.3882(4) 0.68039(12) 0.5883(3) 0.0321(8) Uani 1 1 d . . . . .
C10 C -0.1781(5) 0.59612(15) 0.4679(3) 0.0214(8) Uani 1 1 d . . . . .
H10 H -0.181621 0.564909 0.443720 0.026 Uiso 1 1 calc R U . . .
O10 O 0.0468(4) 0.56316(10) 0.3791(3) 0.0216(6) Uani 1 1 d . . . . .
C9 C -0.0605(5) 0.62473(14) 0.4610(3) 0.0193(8) Uani 1 1 d . . . . .
O9 O 0.1552(3) 0.63293(11) 0.3957(2) 0.0230(6) Uani 1 1 d . . . . .
C7 C 0.2192(4) 0.47204(14) 0.2254(3) 0.0166(7) Uani 1 1 d . . . . .
O8 O 0.9611(4) 0.73906(11) 0.2182(3) 0.0264(7) Uani 1 1 d . . . . .
C8 C 0.2452(7) 0.25400(16) 0.0642(4) 0.0349(12) Uani 1 1 d . . . . .
H7A H 0.343117 0.256730 0.105736 0.052 Uiso 1 1 calc R U . . .
H7B H 0.239176 0.267565 -0.003883 0.052 Uiso 1 1 calc R U . . .
H7C H 0.217993 0.221017 0.056804 0.052 Uiso 1 1 calc R U . . .
O7 O 0.3913(3) 0.64471(11) 0.3092(2) 0.0230(6) Uani 1 1 d . . . . .
C6 C 0.1010(5) 0.39263(15) 0.2274(3) 0.0219(8) Uani 1 1 d . . . . .
H6 H 0.043971 0.405294 0.269662 0.026 Uiso 1 1 calc R U . . .
O6 O 0.4584(3) 0.58701(10) 0.2171(2) 0.0197(6) Uani 1 1 d . . . . .
C5 C 0.0860(5) 0.34559(16) 0.1979(4) 0.0261(9) Uani 1 1 d . . . . .
H5 H 0.017836 0.326763 0.219803 0.031 Uiso 1 1 calc R U . . .
O5 O 0.1483(4) 0.27896(11) 0.1149(3) 0.0322(8) Uani 1 1 d . . . . .
C4 C 0.1710(5) 0.32575(14) 0.1359(3) 0.0231(9) Uani 1 1 d . . . . .
O4 O 0.3174(3) 0.49883(10) 0.2024(2) 0.0189(6) Uani 1 1 d . . . . .
C3 C 0.2715(5) 0.35363(15) 0.1006(3) 0.0237(9) Uani 1 1 d . . . . .
H3 H 0.327232 0.340634 0.057827 0.028 Uiso 1 1 calc R U . . .
O3 O 0.1339(3) 0.49081(10) 0.2773(2) 0.0187(6) Uani 1 1 d . . . . .
C29 C 0.8528(6) 0.5073(2) 0.0678(4) 0.0354(12) Uani 1 1 d . . . . .
H29A H 0.836728 0.510847 -0.006885 0.053 Uiso 1 1 calc R U . . .
H29B H 0.906163 0.478472 0.089298 0.053 Uiso 1 1 calc R U . . .
H29C H 0.907506 0.533993 0.101978 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7085(5) 0.50501(17) 0.0974(3) 0.0253(9) Uani 1 1 d . . . . .
H28A H 0.648241 0.481064 0.054589 0.030 Uiso 1 1 calc R U . . .
H28B H 0.659689 0.535454 0.081956 0.030 Uiso 1 1 calc R U . . .
C27 C 0.8447(4) 0.48431(12) 0.2830(3) 0.0119(6) Uani 1 1 d . . . . .
H27 H 0.937883 0.484936 0.271152 0.014 Uiso 1 1 calc R U . . .
C26 C 0.8108(5) 0.47388(15) 0.3779(4) 0.0234(8) Uani 1 1 d . . . . .
H26 H 0.876480 0.466527 0.440728 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6127(4) 0.48872(13) 0.2579(3) 0.0147(7) Uani 1 1 d . . . . .
H25 H 0.514969 0.493150 0.225216 0.018 Uiso 1 1 calc R U . . .
C2 C 0.2873(5) 0.40162(15) 0.1305(3) 0.0207(8) Uani 1 1 d . . . . .
H2 H 0.355013 0.420424 0.108040 0.025 Uiso 1 1 calc R U . . .
N2 N 0.6654(6) 0.47639(16) 0.3621(4) 0.0386(11) Uani 1 1 d D . . . .
H1 H 0.607(4) 0.4753(14) 0.412(3) 0.002(9) Uiso 1 1 d D . . . .
O2 O 0.1312(3) 0.59096(11) 0.1786(2) 0.0212(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.781(3) . ?
U1 O1 1.784(3) . ?
U1 O10 2.439(3) . ?
U1 O7 2.442(3) . ?
U1 O6 2.467(3) . ?
U1 O9 2.470(3) . ?
U1 O3 2.496(3) . ?
U1 O4 2.527(3) . ?
U1 C15 2.840(4) . ?
U1 C23 2.851(4) . ?
U1 C7 2.924(4) . ?
N1 C25 1.321(6) . ?
N1 C27 1.329(5) . ?
N1 C28 1.512(6) . ?
C1 C2 1.398(6) . ?
C1 C6 1.409(6) . ?
C1 C7 1.473(5) . ?
C23 O7 1.281(5) . ?
C23 O6 1.287(5) . ?
C23 C17 1.477(6) . ?
C24 O8 1.445(6) . ?
C32 C30 1.506(6) . ?
C31 C30 1.527(6) . ?
C30 O12 1.447(6) . ?
C22 C21 1.378(6) . ?
C22 C17 1.389(6) . ?
C21 C20 1.389(6) . ?
C20 O8 1.364(5) . ?
C20 C19 1.400(6) . ?
C19 C18 1.384(6) . ?
C18 C17 1.405(6) . ?
C15 O9 1.267(5) . ?
C15 O10 1.284(5) . ?
C15 C9 1.479(6) . ?
C16 O11 1.431(6) . ?
C14 C13 1.385(7) . ?
C14 C9 1.408(6) . ?
C13 C12 1.393(7) . ?
C12 O11 1.363(5) . ?
C12 C11 1.405(6) . ?
C11 C10 1.387(6) . ?
C10 C9 1.391(6) . ?
C7 O3 1.284(5) . ?
C7 O4 1.285(5) . ?
C8 O5 1.435(6) . ?
C6 C5 1.374(6) . ?
C5 C4 1.388(6) . ?
O5 C4 1.349(5) . ?
C4 C3 1.392(6) . ?
C3 C2 1.402(6) . ?
C29 C28 1.505(7) . ?
C27 C26 1.388(5) . ?
C26 N2 1.342(7) . ?
C25 N2 1.383(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 178.21(14) . . ?
O2 U1 O10 90.21(13) . . ?
O1 U1 O10 91.13(13) . . ?
O2 U1 O7 90.89(12) . . ?
O1 U1 O7 89.41(12) . . ?
O10 U1 O7 121.33(10) . . ?
O2 U1 O6 88.94(12) . . ?
O1 U1 O6 89.83(12) . . ?
O10 U1 O6 174.56(9) . . ?
O7 U1 O6 53.32(10) . . ?
O2 U1 O9 89.80(12) . . ?
O1 U1 O9 91.95(12) . . ?
O10 U1 O9 53.20(10) . . ?
O7 U1 O9 68.15(10) . . ?
O6 U1 O9 121.42(10) . . ?
O2 U1 O3 91.07(12) . . ?
O1 U1 O3 88.43(12) . . ?
O10 U1 O3 65.39(9) . . ?
O7 U1 O3 172.99(10) . . ?
O6 U1 O3 119.99(9) . . ?
O9 U1 O3 118.59(10) . . ?
O2 U1 O4 90.45(12) . . ?
O1 U1 O4 87.89(12) . . ?
O10 U1 O4 117.28(9) . . ?
O7 U1 O4 121.37(10) . . ?
O6 U1 O4 68.11(9) . . ?
O9 U1 O4 170.47(10) . . ?
O3 U1 O4 51.88(9) . . ?
O2 U1 C15 88.85(13) . . ?
O1 U1 C15 92.88(13) . . ?
O10 U1 C15 26.80(10) . . ?
O7 U1 C15 94.59(11) . . ?
O6 U1 C15 147.78(11) . . ?
O9 U1 C15 26.45(10) . . ?
O3 U1 C15 92.18(10) . . ?
O4 U1 C15 144.04(10) . . ?
O2 U1 C23 91.14(13) . . ?
O1 U1 C23 88.34(13) . . ?
O10 U1 C23 147.91(10) . . ?
O7 U1 C23 26.59(11) . . ?
O6 U1 C23 26.78(10) . . ?
O9 U1 C23 94.74(11) . . ?
O3 U1 C23 146.60(10) . . ?
O4 U1 C23 94.78(10) . . ?
C15 U1 C23 121.18(12) . . ?
O2 U1 C7 91.42(12) . . ?
O1 U1 C7 87.38(12) . . ?
O10 U1 C7 91.30(10) . . ?
O7 U1 C7 147.28(11) . . ?
O6 U1 C7 94.10(10) . . ?
O9 U1 C7 144.49(11) . . ?
O3 U1 C7 25.91(10) . . ?
O4 U1 C7 25.99(10) . . ?
C15 U1 C7 118.09(12) . . ?
C23 U1 C7 120.71(12) . . ?
C25 N1 C27 107.9(4) . . ?
C25 N1 C28 125.7(4) . . ?
C27 N1 C28 126.4(4) . . ?
C2 C1 C6 118.8(4) . . ?
C2 C1 C7 121.1(4) . . ?
C6 C1 C7 120.1(4) . . ?
O7 C23 O6 118.1(4) . . ?
O7 C23 C17 121.6(4) . . ?
O6 C23 C17 120.2(4) . . ?
O7 C23 U1 58.6(2) . . ?
O6 C23 U1 59.7(2) . . ?
C17 C23 U1 177.0(3) . . ?
O12 C30 C32 112.1(4) . . ?
O12 C30 C31 106.7(4) . . ?
C32 C30 C31 112.3(4) . . ?
C21 C22 C17 121.9(4) . . ?
C22 C21 C20 118.8(4) . . ?
O8 C20 C21 124.5(4) . . ?
O8 C20 C19 115.2(4) . . ?
C21 C20 C19 120.3(4) . . ?
C18 C19 C20 120.4(4) . . ?
C19 C18 C17 119.4(4) . . ?
C22 C17 C18 119.1(4) . . ?
C22 C17 C23 120.6(4) . . ?
C18 C17 C23 120.1(4) . . ?
O9 C15 O10 119.0(4) . . ?
O9 C15 C9 121.9(4) . . ?
O10 C15 C9 119.2(4) . . ?
O9 C15 U1 60.2(2) . . ?
O10 C15 U1 58.9(2) . . ?
C9 C15 U1 175.1(3) . . ?
C13 C14 C9 120.1(4) . . ?
C14 C13 C12 120.3(4) . . ?
O11 C12 C13 116.1(4) . . ?
O11 C12 C11 123.7(4) . . ?
C13 C12 C11 120.2(4) . . ?
C10 C11 C12 118.8(4) . . ?
C12 O11 C16 119.0(4) . . ?
C11 C10 C9 121.7(4) . . ?
C15 O10 U1 94.3(2) . . ?
C10 C9 C14 118.8(4) . . ?
C10 C9 C15 120.3(4) . . ?
C14 C9 C15 120.8(4) . . ?
C15 O9 U1 93.3(2) . . ?
O3 C7 O4 117.6(4) . . ?
O3 C7 C1 120.4(4) . . ?
O4 C7 C1 122.0(4) . . ?
O3 C7 U1 58.1(2) . . ?
O4 C7 U1 59.5(2) . . ?
C1 C7 U1 177.8(3) . . ?
C20 O8 C24 116.6(3) . . ?
C23 O7 U1 94.8(2) . . ?
C5 C6 C1 120.0(4) . . ?
C23 O6 U1 93.5(2) . . ?
C6 C5 C4 121.0(4) . . ?
C4 O5 C8 118.9(4) . . ?
O5 C4 C5 115.1(4) . . ?
O5 C4 C3 124.6(4) . . ?
C5 C4 C3 120.3(4) . . ?
C7 O4 U1 94.5(2) . . ?
C4 C3 C2 118.9(4) . . ?
C7 O3 U1 96.0(2) . . ?
C29 C28 N1 113.3(4) . . ?
N1 C27 C26 108.8(4) . . ?
N2 C26 C27 107.1(4) . . ?
N1 C25 N2 109.7(4) . . ?
C1 C2 C3 121.0(4) . . ?
C26 N2 C25 106.5(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
N2 H1 O1 0.950(18) 2.37(3) 3.156(6) 139(3) 3_666 yes
C27 H27 O3 0.93 1.84 2.758(5) 167.5 1_655 yes
C25 H25 O4 0.93 1.83 2.727(5) 162.2 . yes
O12 H12 O6 0.96(8) 1.95(8) 2.905(5) 173(7) 1_556 yes

_refine_diff_density_max         1.809
_refine_diff_density_min         -2.392
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_u5_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2000228'
loop_
_audit_author_name
_audit_author_address
'Grigory  Andreev '
;Institute of Physical Chemistry and Electrochemistry
Russia
;
_audit_update_record             
;
2020-04-30 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;

_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            'C90 H88 N4 O40 U4'
_chemical_formula_weight         2817.76

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                   9.6028(2)
_cell_length_b                   12.4495(3)
_cell_length_c                   20.1988(5)
_cell_angle_alpha                79.1990(10)
_cell_angle_beta                 83.7980(10)
_cell_angle_gamma                84.0170(10)
_cell_volume                     2349.37(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9100
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      33.09

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_F_000             1344
_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    6.966
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_process_details   SADABS

_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            56365
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.974
_diffrn_reflns_theta_max         33.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             17812
_reflns_number_gt                13499
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17812
_refine_ls_number_parameters     637
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0670
_refine_ls_wR_factor_gt          0.0613
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.005
_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 1.30492(2) 0.26341(2) 0.39914(2) 0.01974(3) Uani 1 1 d . . . . .
N1 N 0.6606(3) 0.2191(3) 0.52251(14) 0.0274(6) Uani 1 1 d . . . . .
H1 H 0.577754 0.252491 0.520014 0.033 Uiso 1 1 calc R U . . .
C1 C 1.2418(3) 0.2604(3) 0.61800(16) 0.0245(7) Uani 1 1 d . . . . .
O1 O 1.2207(2) 0.39851(19) 0.38607(11) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.8832(3) 0.1898(3) 0.52575(15) 0.0392(9) Uani 1 1 d . . . . .
H2A H 0.970294 0.200368 0.525675 0.047 Uiso 1 1 calc R U . . .
U2 U 0.39207(2) 0.31789(2) 0.06923(2) 0.01388(3) Uani 1 1 d . . . . .
C2 C 1.1083(3) 0.2553(3) 0.65206(16) 0.0265(7) Uani 1 1 d . . . . .
H2 H 1.031734 0.251798 0.628204 0.032 Uiso 1 1 calc R U . . .
O2 O 1.3894(2) 0.1283(2) 0.41332(12) 0.0298(5) Uani 1 1 d . . . . .
C19 C 0.8845(3) 0.0932(3) 0.21184(16) 0.0244(7) Uani 1 1 d . . . . .
H19 H 0.896718 0.081247 0.167409 0.029 Uiso 1 1 calc R U . . .
O18 O 0.5476(2) 0.51866(17) -0.09417(10) 0.0201(4) Uani 1 1 d . . . . .
C18 C 0.9914(3) 0.1314(3) 0.23862(15) 0.0205(6) Uani 1 1 d . . . . .
H18 H 1.073994 0.147649 0.211705 0.025 Uiso 1 1 calc R U . . .
O17 O 0.5532(2) 0.35645(18) -0.02518(10) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.9766(3) 0.1459(2) 0.30606(15) 0.0161(6) Uani 1 1 d . . . . .
O16 O 0.0365(2) -0.23563(18) -0.00064(12) 0.0236(5) Uani 1 1 d . . . . .
O15 O 0.2569(2) 0.15838(17) 0.10438(11) 0.0209(5) Uani 1 1 d . . . . .
C15 C 1.5512(3) 0.3426(3) 0.32514(16) 0.0213(6) Uani 1 1 d . . . . .
O14 O 0.3953(2) 0.16550(17) 0.00979(10) 0.0187(4) Uani 1 1 d . . . . .
C14 C 1.6873(3) 0.4096(2) 0.21549(15) 0.0180(6) Uani 1 1 d . . . . .
H14 H 1.614161 0.394586 0.192934 0.022 Uiso 1 1 calc R U . . .
O13 O 0.5279(2) 0.24967(17) 0.11819(10) 0.0193(4) Uani 1 1 d . . . . .
C13 C 1.8056(3) 0.4538(2) 0.17866(15) 0.0175(6) Uani 1 1 d . . . . .
H13 H 1.810303 0.470594 0.131667 0.021 Uiso 1 1 calc R U . . .
O12 O 0.2549(2) 0.38989(18) 0.02202(11) 0.0204(4) Uani 1 1 d . . . . .
C12 C 1.9160(3) 0.4727(2) 0.21249(15) 0.0154(5) Uani 1 1 d . . . . .
O11 O 0.6588(2) 0.0385(2) 0.21754(12) 0.0317(6) Uani 1 1 d . . . . .
C11 C 1.9089(3) 0.4497(3) 0.28320(15) 0.0200(6) Uani 1 1 d . . . . .
H11 H 1.983356 0.462456 0.305730 0.024 Uiso 1 1 calc R U . . .
O10 O 1.0801(2) 0.18637(19) 0.39985(11) 0.0233(5) Uani 1 1 d . . . . .
C10 C 1.7902(3) 0.4079(3) 0.31907(16) 0.0216(6) Uani 1 1 d . . . . .
H10 H 1.784680 0.392758 0.366098 0.026 Uiso 1 1 calc R U . . .
O9 O 1.2009(2) 0.21960(18) 0.30099(10) 0.0204(4) Uani 1 1 d . . . . .
C9 C 1.6782(3) 0.3879(2) 0.28580(14) 0.0164(6) Uani 1 1 d . . . . .
C8 C 1.2847(3) 0.2486(3) 0.86565(17) 0.0269(7) Uani 1 1 d . . . . .
H8A H 1.350071 0.186806 0.859296 0.040 Uiso 1 1 calc R U . . .
H8B H 1.248450 0.240698 0.912345 0.040 Uiso 1 1 calc R U . . .
H8C H 1.331550 0.314821 0.852997 0.040 Uiso 1 1 calc R U . . .
O8 O 2.0395(2) 0.51295(18) 0.18125(11) 0.0213(5) Uani 1 1 d . . . . .
O7 O 1.4548(2) 0.31339(19) 0.29534(11) 0.0229(5) Uani 1 1 d . . . . .
C7 C 1.2624(3) 0.2581(3) 0.54509(16) 0.0262(7) Uani 1 1 d . . . . .
O6 O 1.5357(2) 0.3343(2) 0.38925(11) 0.0300(6) Uani 1 1 d . . . . .
C6 C 1.3537(3) 0.2684(3) 0.65447(17) 0.0323(8) Uani 1 1 d . . . . .
H6 H 1.442761 0.275488 0.631825 0.039 Uiso 1 1 calc R U . . .
O5 O 1.1709(2) 0.2537(2) 0.82428(11) 0.0238(5) Uani 1 1 d . . . . .
C5 C 1.3362(3) 0.2660(3) 0.72315(17) 0.0287(8) Uani 1 1 d . . . . .
H5 H 1.413017 0.269920 0.746735 0.034 Uiso 1 1 calc R U . . .
O4 O 1.3787(2) 0.2821(3) 0.51036(11) 0.0384(7) Uani 1 1 d . . . . .
C4 C 1.2028(3) 0.2578(3) 0.75703(15) 0.0207(6) Uani 1 1 d . . . . .
O3 O 1.1656(2) 0.2347(2) 0.51314(11) 0.0246(5) Uani 1 1 d . . . . .
C3 C 1.0876(3) 0.2552(3) 0.72062(17) 0.0286(8) Uani 1 1 d . . . . .
H3 H 0.997381 0.253476 0.742615 0.034 Uiso 1 1 calc R U . . .
O19 O 0.7596(2) 0.21049(18) -0.30780(10) 0.0218(5) Uani 1 1 d . . . . .
C45 C 0.9129(7) 0.4442(6) 0.4906(4) 0.0314(18) Uiso 0.526(8) 1 d . . P A 1
H45A H 0.982261 0.418786 0.522138 0.047 Uiso 0.526(8) 1 calc R U P A 1
H45B H 0.892444 0.522058 0.487092 0.047 Uiso 0.526(8) 1 calc R U P A 1
H45C H 0.948274 0.427574 0.447026 0.047 Uiso 0.526(8) 1 calc R U P A 1
C46 C 0.6695(8) 0.4454(7) 0.5109(4) 0.032(2) Uiso 0.474(8) 1 d . . P A 2
H46A H 0.610406 0.423363 0.551633 0.049 Uiso 0.474(8) 1 calc R U P A 2
H46B H 0.625671 0.433136 0.472718 0.049 Uiso 0.474(8) 1 calc R U P A 2
H46C H 0.682897 0.521929 0.505914 0.049 Uiso 0.474(8) 1 calc R U P A 2
C44 C 0.7863(5) 0.3902(4) 0.5139(2) 0.0498(13) Uani 1 1 d . . . . .
C43 C 0.6909(4) 0.1079(3) 0.52964(17) 0.0293(8) Uani 1 1 d . . . . .
H43 H 0.627219 0.055479 0.532416 0.035 Uiso 1 1 calc R U . . .
C42 C 0.8324(4) 0.0890(4) 0.53188(19) 0.0366(9) Uani 1 1 d . . . . .
H42 H 0.884607 0.021217 0.536631 0.044 Uiso 1 1 calc R U . . .
C41 C 0.7791(4) 0.2681(3) 0.51999(17) 0.0328(9) Uani 1 1 d . . . . .
C40 C 0.8150(4) 0.0974(3) -0.29517(17) 0.0281(7) Uani 1 1 d . . . . .
H40A H 0.739230 0.051403 -0.280474 0.042 Uiso 1 1 calc R U . . .
H40B H 0.878893 0.086703 -0.260626 0.042 Uiso 1 1 calc R U . . .
H40C H 0.863919 0.078500 -0.336000 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5690(3) 0.4153(2) -0.08375(15) 0.0154(6) Uani 1 1 d . . . . .
C38 C 0.6380(3) 0.2458(2) -0.13283(14) 0.0165(6) Uani 1 1 d . . . . .
H38 H 0.622579 0.204428 -0.089746 0.020 Uiso 1 1 calc R U . . .
C37 C 0.6833(3) 0.1937(2) -0.18742(15) 0.0173(6) Uani 1 1 d . . . . .
H37 H 0.696010 0.117510 -0.180950 0.021 Uiso 1 1 calc R U . . .
C36 C 0.7097(3) 0.2552(3) -0.25156(14) 0.0169(6) Uani 1 1 d . . . . .
C35 C 0.6870(3) 0.3697(2) -0.26207(14) 0.0168(6) Uani 1 1 d . . . . .
H35 H 0.702938 0.410728 -0.305231 0.020 Uiso 1 1 calc R U . . .
C34 C 0.6405(3) 0.4216(2) -0.20761(15) 0.0164(6) Uani 1 1 d . . . . .
H34 H 0.625796 0.497776 -0.214381 0.020 Uiso 1 1 calc R U . . .
C33 C 0.6155(3) 0.3602(2) -0.14246(14) 0.0146(5) Uani 1 1 d . . . . .
C32 C 0.0957(4) -0.2997(3) -0.05038(18) 0.0284(7) Uani 1 1 d . . . . .
H32A H 0.099784 -0.253993 -0.094350 0.043 Uiso 1 1 calc R U . . .
H32B H 0.038050 -0.358450 -0.049865 0.043 Uiso 1 1 calc R U . . .
H32C H 0.188812 -0.329577 -0.040290 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2999(3) 0.1187(2) 0.05118(15) 0.0168(6) Uani 1 1 d . . . . .
C30 C 0.1225(3) -0.0178(2) 0.07850(15) 0.0165(6) Uani 1 1 d . . . . .
H30 H 0.088781 0.013903 0.115939 0.020 Uiso 1 1 calc R U . . .
C16 C 2.0400(3) 0.5664(3) 0.11138(16) 0.0248(7) Uani 1 1 d . . . . .
H16A H 2.046134 0.512014 0.082957 0.037 Uiso 1 1 calc R U . . .
H16B H 2.119254 0.609434 0.099572 0.037 Uiso 1 1 calc R U . . .
H16C H 1.954768 0.613348 0.105114 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0585(3) -0.1035(2) 0.06518(15) 0.0192(6) Uani 1 1 d . . . . .
H29 H -0.018613 -0.129687 0.093191 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1100(3) -0.1518(2) 0.00893(16) 0.0180(6) Uani 1 1 d . . . . .
C27 C 0.2266(3) -0.1140(2) -0.03274(15) 0.0182(6) Uani 1 1 d . . . . .
H27 H 0.261919 -0.147349 -0.069328 0.022 Uiso 1 1 calc R U . . .
C26 C 0.2892(3) -0.0262(2) -0.01901(15) 0.0167(6) Uani 1 1 d . . . . .
H26 H 0.365973 0.000316 -0.047068 0.020 Uiso 1 1 calc R U . . .
C25 C 0.2378(3) 0.0228(2) 0.03671(15) 0.0165(6) Uani 1 1 d . . . . .
C24 C 0.5178(4) 0.0402(4) 0.2487(2) 0.0430(10) Uani 1 1 d . . . . .
H24A H 0.455727 0.027076 0.217435 0.064 Uiso 1 1 calc R U . . .
H24B H 0.490534 0.110571 0.261272 0.064 Uiso 1 1 calc R U . . .
H24C H 0.512486 -0.015947 0.288378 0.064 Uiso 1 1 calc R U . . .
H24 H 0.173(4) 0.397(3) 0.177(2) 0.066(15) Uiso 1 1 d D . . . .
C23 C 1.0902(3) 0.1859(3) 0.33666(16) 0.0187(6) Uani 1 1 d . . . . .
C22 C 0.8506(3) 0.1224(3) 0.34487(16) 0.0234(7) Uani 1 1 d . . . . .
H22 H 0.840213 0.130794 0.389979 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7404(3) 0.0868(3) 0.31800(17) 0.0253(7) Uani 1 1 d . . . . .
H21 H 0.656419 0.073023 0.344343 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7578(3) 0.0722(3) 0.25079(17) 0.0229(7) Uani 1 1 d . . . . .
O20 O 0.2430(2) 0.33835(19) 0.17334(11) 0.0208(5) Uani 1 1 d D . . . .
H23 H 0.232(5) 0.293(3) 0.2178(14) 0.069(16) Uiso 1 1 d 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 O1 1.775(2) . ?
U1 O2 1.776(2) . ?
U1 O7 2.429(2) . ?
U1 O6 2.445(2) . ?
U1 O10 2.449(2) . ?
U1 O4 2.485(2) . ?
U1 O9 2.484(2) . ?
U1 O3 2.519(2) . ?
U1 C15 2.824(3) . ?
U1 C23 2.865(3) . ?
U1 C7 2.921(3) . ?
N1 C41 1.338(4) . ?
N1 C43 1.369(5) . ?
C1 C6 1.388(4) . ?
C1 C2 1.390(4) . ?
C1 C7 1.470(4) . ?
N2 C41 1.321(5) . ?
N2 C42 1.372(5) . ?
U2 O13 1.770(2) . ?
U2 O12 1.775(2) . ?
U2 O18 2.329(2) 2_665 ?
U2 O17 2.3312(19) . ?
U2 O14 2.424(2) . ?
U2 O15 2.438(2) . ?
U2 O20 2.452(2) . ?
U2 C31 2.816(3) . ?
C2 C3 1.377(4) . ?
C19 C18 1.375(4) . ?
C19 C20 1.397(4) . ?
O18 C39 1.263(4) . ?
C18 C17 1.398(4) . ?
O17 C39 1.272(4) . ?
C17 C22 1.396(4) . ?
C17 C23 1.481(4) . ?
O16 C28 1.373(3) . ?
O16 C32 1.432(4) . ?
O15 C31 1.276(3) . ?
C15 O6 1.273(4) . ?
C15 O7 1.275(4) . ?
C15 C9 1.484(4) . ?
O14 C31 1.281(3) . ?
C14 C13 1.393(4) . ?
C14 C9 1.390(4) . ?
C13 C12 1.384(4) . ?
C12 O8 1.378(3) . ?
C12 C11 1.399(4) . ?
O11 C20 1.362(4) . ?
O11 C24 1.430(4) . ?
C11 C10 1.378(4) . ?
O10 C23 1.271(4) . ?
C10 C9 1.394(4) . ?
O9 C23 1.280(3) . ?
C8 O5 1.435(4) . ?
O8 C16 1.443(4) . ?
C7 O3 1.273(4) . ?
C7 O4 1.284(3) . ?
C6 C5 1.374(5) . ?
O5 C4 1.352(4) . ?
C5 C4 1.390(4) . ?
C4 C3 1.400(4) . ?
O19 C36 1.376(3) . ?
O19 C40 1.439(4) . ?
C45 C44 1.442(8) . ?
C46 C44 1.254(9) . ?
C44 C41 1.510(6) . ?
C43 C42 1.359(5) . ?
C39 C33 1.484(4) . ?
C38 C37 1.390(4) . ?
C38 C33 1.397(4) . ?
C37 C36 1.388(4) . ?
C36 C35 1.399(4) . ?
C35 C34 1.389(4) . ?
C34 C33 1.403(4) . ?
C31 C25 1.478(4) . ?
C30 C29 1.368(4) . ?
C30 C25 1.396(4) . ?
C29 C28 1.403(4) . ?
C28 C27 1.393(4) . ?
C27 C26 1.385(4) . ?
C26 C25 1.399(4) . ?
C22 C21 1.386(4) . ?
C21 C20 1.393(4) . ?

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 179.26(10) . . ?
O1 U1 O7 88.86(9) . . ?
O2 U1 O7 91.64(9) . . ?
O1 U1 O6 91.24(9) . . ?
O2 U1 O6 88.61(10) . . ?
O7 U1 O6 53.52(7) . . ?
O1 U1 O10 90.74(9) . . ?
O2 U1 O10 89.46(9) . . ?
O7 U1 O10 121.94(7) . . ?
O6 U1 O10 175.00(7) . . ?
O1 U1 O4 92.48(10) . . ?
O2 U1 O4 86.80(11) . . ?
O7 U1 O4 120.97(7) . . ?
O6 U1 O4 67.45(7) . . ?
O10 U1 O4 117.05(7) . . ?
O1 U1 O9 91.44(9) . . ?
O2 U1 O9 89.25(10) . . ?
O7 U1 O9 69.29(7) . . ?
O6 U1 O9 122.66(7) . . ?
O10 U1 O9 52.68(7) . . ?
O4 U1 O9 169.08(7) . . ?
O1 U1 O3 86.80(9) . . ?
O2 U1 O3 92.63(9) . . ?
O7 U1 O3 171.16(7) . . ?
O6 U1 O3 118.84(7) . . ?
O10 U1 O3 65.86(7) . . ?
O4 U1 O3 51.63(7) . . ?
O9 U1 O3 118.49(7) . . ?
O1 U1 C15 89.83(10) . . ?
O2 U1 C15 90.36(10) . . ?
O7 U1 C15 26.77(8) . . ?
O6 U1 C15 26.75(8) . . ?
O10 U1 C15 148.69(8) . . ?
O4 U1 C15 94.20(8) . . ?
O9 U1 C15 96.01(8) . . ?
O3 U1 C15 145.39(8) . . ?
O1 U1 C23 90.94(9) . . ?
O2 U1 C23 89.56(10) . . ?
O7 U1 C23 95.75(8) . . ?
O6 U1 C23 149.13(8) . . ?
O10 U1 C23 26.20(7) . . ?
O4 U1 C23 143.17(8) . . ?
O9 U1 C23 26.48(7) . . ?
O3 U1 C23 92.02(8) . . ?
C15 U1 C23 122.49(9) . . ?
O1 U1 C7 89.33(10) . . ?
O2 U1 C7 89.95(10) . . ?
O7 U1 C7 146.62(8) . . ?
O6 U1 C7 93.21(8) . . ?
O10 U1 C7 91.40(8) . . ?
O4 U1 C7 25.91(7) . . ?
O9 U1 C7 144.08(7) . . ?
O3 U1 C7 25.73(7) . . ?
C15 U1 C7 119.91(9) . . ?
C23 U1 C7 117.60(8) . . ?
C41 N1 C43 109.8(3) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C7 121.4(3) . . ?
C2 C1 C7 120.3(3) . . ?
C41 N2 C42 110.2(3) . . ?
O13 U2 O12 177.96(9) . . ?
O13 U2 O18 87.50(9) . 2_665 ?
O12 U2 O18 90.75(9) . 2_665 ?
O13 U2 O17 90.81(9) . . ?
O12 U2 O17 90.05(9) . . ?
O18 U2 O17 84.16(7) 2_665 . ?
O13 U2 O14 91.64(8) . . ?
O12 U2 O14 90.37(9) . . ?
O18 U2 O14 158.89(7) 2_665 . ?
O17 U2 O14 74.76(7) . . ?
O13 U2 O15 89.73(9) . . ?
O12 U2 O15 91.18(9) . . ?
O18 U2 O15 147.23(7) 2_665 . ?
O17 U2 O15 128.54(7) . . ?
O14 U2 O15 53.79(7) . . ?
O13 U2 O20 89.83(8) . . ?
O12 U2 O20 88.75(9) . . ?
O18 U2 O20 76.43(7) 2_665 . ?
O17 U2 O20 160.53(7) . . ?
O14 U2 O20 124.67(7) . . ?
O15 U2 O20 70.92(7) . . ?
O13 U2 C31 92.48(9) . . ?
O12 U2 C31 89.16(9) . . ?
O18 U2 C31 174.11(8) 2_665 . ?
O17 U2 C31 101.72(8) . . ?
O14 U2 C31 26.99(7) . . ?
O15 U2 C31 26.90(7) . . ?
O20 U2 C31 97.69(8) . . ?
C3 C2 C1 121.0(3) . . ?
C18 C19 C20 120.6(3) . . ?
C39 O18 U2 146.3(2) . 2_665 ?
C19 C18 C17 120.4(3) . . ?
C39 O17 U2 143.09(19) . . ?
C22 C17 C18 118.5(3) . . ?
C22 C17 C23 119.8(3) . . ?
C18 C17 C23 121.7(2) . . ?
C28 O16 C32 117.7(2) . . ?
C31 O15 U2 93.29(17) . . ?
O6 C15 O7 118.9(3) . . ?
O6 C15 C9 120.4(3) . . ?
O7 C15 C9 120.7(3) . . ?
O6 C15 U1 59.79(14) . . ?
O7 C15 U1 59.09(14) . . ?
C9 C15 U1 178.1(2) . . ?
C31 O14 U2 93.82(16) . . ?
C13 C14 C9 120.3(3) . . ?
C12 C13 C14 119.5(3) . . ?
O8 C12 C13 124.5(3) . . ?
O8 C12 C11 114.8(3) . . ?
C13 C12 C11 120.7(2) . . ?
C20 O11 C24 117.3(3) . . ?
C10 C11 C12 119.2(3) . . ?
C23 O10 U1 95.51(16) . . ?
C11 C10 C9 120.9(3) . . ?
C23 O9 U1 93.60(18) . . ?
C14 C9 C10 119.4(3) . . ?
C14 C9 C15 120.4(3) . . ?
C10 C9 C15 120.3(3) . . ?
C12 O8 C16 117.5(2) . . ?
C15 O7 U1 94.14(17) . . ?
O3 C7 O4 116.9(3) . . ?
O3 C7 C1 121.9(3) . . ?
O4 C7 C1 121.2(3) . . ?
O3 C7 U1 59.18(15) . . ?
O4 C7 U1 57.72(16) . . ?
C1 C7 U1 177.6(3) . . ?
C15 O6 U1 93.46(17) . . ?
C5 C6 C1 121.7(3) . . ?
C4 O5 C8 117.9(2) . . ?
C6 C5 C4 119.4(3) . . ?
C7 O4 U1 96.37(19) . . ?
O5 C4 C5 125.6(3) . . ?
O5 C4 C3 114.7(3) . . ?
C5 C4 C3 119.7(3) . . ?
C7 O3 U1 95.09(17) . . ?
C2 C3 C4 119.7(3) . . ?
C36 O19 C40 116.0(2) . . ?
C46 C44 C41 114.4(5) . . ?
C45 C44 C41 123.2(5) . . ?
C42 C43 N1 106.5(3) . . ?
C43 C42 N2 106.5(4) . . ?
N2 C41 N1 107.0(3) . . ?
N2 C41 C44 128.2(3) . . ?
N1 C41 C44 124.8(4) . . ?
O18 C39 O17 122.9(3) . . ?
O18 C39 C33 118.5(3) . . ?
O17 C39 C33 118.6(3) . . ?
C37 C38 C33 120.2(3) . . ?
C36 C37 C38 120.1(3) . . ?
O19 C36 C37 123.9(3) . . ?
O19 C36 C35 115.8(3) . . ?
C37 C36 C35 120.3(3) . . ?
C34 C35 C36 119.5(3) . . ?
C35 C34 C33 120.5(3) . . ?
C38 C33 C34 119.3(3) . . ?
C38 C33 C39 119.9(3) . . ?
C34 C33 C39 120.8(3) . . ?
O15 C31 O14 118.7(3) . . ?
O15 C31 C25 120.6(2) . . ?
O14 C31 C25 120.7(2) . . ?
O15 C31 U2 59.80(14) . . ?
O14 C31 U2 59.19(14) . . ?
C25 C31 U2 172.7(2) . . ?
C29 C30 C25 120.9(3) . . ?
C30 C29 C28 119.5(3) . . ?
O16 C28 C27 124.6(3) . . ?
O16 C28 C29 114.8(3) . . ?
C27 C28 C29 120.6(3) . . ?
C26 C27 C28 119.2(3) . . ?
C27 C26 C25 120.6(3) . . ?
C30 C25 C26 119.2(3) . . ?
C30 C25 C31 119.2(3) . . ?
C26 C25 C31 121.6(2) . . ?
O10 C23 O9 118.2(3) . . ?
O10 C23 C17 120.2(2) . . ?
O9 C23 C17 121.6(3) . . ?
O10 C23 U1 58.30(15) . . ?
O9 C23 U1 59.92(15) . . ?
C17 C23 U1 178.4(2) . . ?
C21 C22 C17 121.8(3) . . ?
C22 C21 C20 118.8(3) . . ?
O11 C20 C19 114.7(3) . . ?
O11 C20 C21 125.3(3) . . ?
C19 C20 C21 120.0(3) . . ?

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 H1 O4 0.86 1.93 2.763(4) 161.7 1_455 yes
O20 H23 O9 0.968(18) 1.77(2) 2.733(3) 175(4) 1_455 yes
N2 H2A O3 0.86 1.95 2.801(3) 172.3 . yes
C8 H8B O14 0.96 2.52 3.160(4) 123.7 1_656 yes
C43 H43 O2 0.93 2.36 3.095(4) 136.0 2_756 yes
C16 H16C O5 0.96 2.51 3.222(4) 130.5 2_866 yes
C27 H27 O13 0.93 2.48 3.282(3) 143.9 2_655 yes
O20 H24 O8 0.949(18) 1.834(19) 2.783(3) 178(4) 1_355 yes

_refine_diff_density_max         1.741
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.163

