# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2289765'
loop_
_audit_author_name
_audit_author_address
'Pierre Thuery'
;CEA Saclay
France
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38 N2 O16 U2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1158.68

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   19.7847(6)
_cell_length_b                   10.1109(3)
_cell_length_c                   35.7831(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.6793(16)
_cell_angle_gamma                90
_cell_volume                     7157.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9311
_cell_measurement_theta_min      2.2768
_cell_measurement_theta_max      32.8794
_cell_measurement_temperature    100(2)

_exptl_crystal_description       irregular
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.055
_exptl_crystal_density_diffrn    2.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352

_exptl_absorpt_coefficient_mu    9.112
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.41

_diffrn_reflns_number            80597
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43

_refine_special_details          
;
The aromatic ring of one 1,3-pda2- ligand is disordered
over two positions which have been refined as idealized 
hexagons with occupancy parameters constrained to sum
to unity and restraints on displacement parameters. Some 
voids in the structure indicate the presence of unresolved
solvent molecules whose contribution to the structure 
factors was removed with SQUEEZE.
;

_reflns_number_total             13583
_reflns_number_gt                11497
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0932
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.121
_refine_ls_number_reflns         13583
_refine_ls_number_parameters     932
_refine_ls_number_restraints     127
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+84.2682P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.092
_refine_diff_density_min         -1.847
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.00048(2) 0.48439(3) 0.67901(2) 0.01547(7) Uani d . . . 1.000000 . .
U U2 0.49984(2) 0.48972(3) 0.67755(2) 0.01473(7) Uani d . . . 1.000000 . .
U U3 0.25057(2) 1.06381(3) 0.57808(2) 0.02196(8) Uani d . . . 1.000000 . .
U U4 0.74757(2) -0.05967(3) 0.58541(2) 0.01964(8) Uani d . . . 1.000000 . .
O O1 -0.0664(3) 0.6004(5) 0.67883(16) 0.0230(12) Uani d . . . 1.000000 . .
O O2 0.0683(3) 0.3694(6) 0.67795(16) 0.0252(13) Uani d . . . 1.000000 . .
O O3 0.5677(3) 0.6041(5) 0.68142(16) 0.0210(12) Uani d . . . 1.000000 . .
O O4 0.4323(3) 0.3752(5) 0.67268(16) 0.0230(12) Uani d . . . 1.000000 . .
O O5 0.2074(3) 0.9942(7) 0.61576(18) 0.0373(16) Uani d . . . 1.000000 . .
O O6 0.2943(3) 1.1326(7) 0.5404(2) 0.0409(17) Uani d . . . 1.000000 . .
O O7 0.7082(3) 0.0100(6) 0.62543(17) 0.0283(14) Uani d . . . 1.000000 . .
O O8 0.7867(3) -0.1277(6) 0.54650(18) 0.0346(15) Uani d . . . 1.000000 . .
O O9 0.0830(3) 0.6668(6) 0.68804(16) 0.0269(13) Uani d . . . 1.000000 . .
O O10 0.0461(3) 0.5684(6) 0.73835(16) 0.0281(13) Uani d . . . 1.000000 . .
O O11 0.4167(3) 0.6725(5) 0.68679(16) 0.0232(13) Uani d . . . 1.000000 . .
O O12 0.4521(3) 0.5662(6) 0.73662(16) 0.0255(13) Uani d . . . 1.000000 . .
O O13 -0.0481(3) 0.3701(6) 0.73436(16) 0.0250(13) Uani d . . . 1.000000 . .
O O14 -0.0822(3) 0.3014(5) 0.67962(16) 0.0235(13) Uani d . . . 1.000000 . .
O O15 -0.4543(3) 0.3678(6) 0.73272(16) 0.0245(13) Uani d . . . 1.000000 . .
O O16 -0.4194(3) 0.3059(5) 0.67787(16) 0.0224(12) Uani d . . . 1.000000 . .
O O17 -0.0328(3) 0.4035(5) 0.61726(15) 0.0224(12) Uani d . . . 1.000000 . .
O O18 0.0407(3) 0.5651(6) 0.61757(16) 0.0264(13) Uani d . . . 1.000000 . .
O O19 0.2227(3) 0.8674(6) 0.54146(19) 0.0359(16) Uani d . . . 1.000000 . .
O O20 0.1487(3) 1.0289(6) 0.53961(19) 0.0384(16) Uani d . . . 1.000000 . .
O O21 0.5401(3) 0.4351(6) 0.61400(15) 0.0240(12) Uani d . . . 1.000000 . .
O O22 0.4671(3) 0.5956(5) 0.61902(15) 0.0219(12) Uani d . . . 1.000000 . .
O O23 0.6444(3) -0.0209(6) 0.54885(19) 0.0353(15) Uani d . . . 1.000000 . .
O O24 0.7195(3) 0.1390(6) 0.54923(18) 0.0347(15) Uani d . . . 1.000000 . .
O O25 0.1742(4) 1.2580(7) 0.5800(2) 0.050(2) Uani d . . . 1.000000 . .
O O26 0.2665(4) 1.2715(7) 0.6134(2) 0.051(2) Uani d U . . 1.000000 . .
O O27 0.3570(3) 1.0713(6) 0.6163(2) 0.0369(16) Uani d . . . 1.000000 . .
O O28 0.3370(3) 0.8893(6) 0.58483(17) 0.0296(14) Uani d . . . 1.000000 . .
O O29 0.8366(3) 0.1116(6) 0.59037(17) 0.0278(13) Uani d . . . 1.000000 . .
O O30 0.8574(3) -0.0734(6) 0.6204(2) 0.0380(17) Uani d . . . 1.000000 . .
O O31 0.7659(3) -0.2716(5) 0.61800(18) 0.0291(14) Uani d . . . 1.000000 . .
O O32 0.6691(3) -0.2527(6) 0.5885(2) 0.0360(16) Uani d . . . 1.000000 . .
N N1 0.2453(3) 1.5460(6) 0.6306(2) 0.0238(15) Uani d . . . 1.000000 . .
N N2 0.4946(3) 0.9894(6) 0.6328(2) 0.0215(15) Uani d . . . 1.000000 . .
N N3 0.9986(3) -0.0036(6) 0.63141(19) 0.0185(14) Uani d . . . 1.000000 . .
N N4 0.7476(3) -0.5483(6) 0.63158(18) 0.0185(14) Uani d . . . 1.000000 . .
C C1 0.1859(4) 0.8002(8) 0.7339(2) 0.0233(18) Uani d . . . 1.000000 . .
C C2 0.2486(4) 0.7492(8) 0.7443(2) 0.0245(19) Uani d . . . 1.000000 . .
H H2 0.249115 0.675774 0.760867 0.029000 Uiso calc U . R 1.000000 . .
C C3 0.3101(4) 0.7971(8) 0.7325(2) 0.0239(18) Uani d . . . 1.000000 . .
C C4 0.3084(4) 0.9051(8) 0.7082(2) 0.0251(18) Uani d . . . 1.000000 . .
H H4 0.349561 0.941007 0.699306 0.030000 Uiso calc U . R 1.000000 . .
C C5 0.2474(4) 0.9608(8) 0.6968(2) 0.0255(18) Uani d . . . 1.000000 . .
H H5 0.246937 1.033855 0.680125 0.031000 Uiso calc U . R 1.000000 . .
C C6 0.1866(4) 0.9091(8) 0.7099(2) 0.0244(18) Uani d . . . 1.000000 . .
H H6 0.145091 0.948803 0.702461 0.029000 Uiso calc U . R 1.000000 . .
C C7 0.1220(4) 0.7489(10) 0.7487(3) 0.033(2) Uani d . . . 1.000000 . .
H H7A 0.092816 0.825211 0.754888 0.039000 Uiso calc U . R 1.000000 . .
H H7B 0.132175 0.701751 0.772352 0.039000 Uiso calc U . R 1.000000 . .
C C8 0.0817(4) 0.6560(8) 0.7234(2) 0.0209(17) Uani d . . . 1.000000 . .
C C9 0.3762(4) 0.7448(9) 0.7469(3) 0.031(2) Uani d . . . 1.000000 . .
H H9A 0.367229 0.695708 0.770291 0.037000 Uiso calc U . R 1.000000 . .
H H9B 0.404917 0.821487 0.753681 0.037000 Uiso calc U . R 1.000000 . .
C C10 0.4165(4) 0.6561(8) 0.7219(2) 0.0223(18) Uani d . . . 1.000000 . .
C C11 -0.1903(4) 0.2282(7) 0.7480(2) 0.0183(16) Uani d . . . 1.000000 . .
C C12 -0.2510(4) 0.1904(7) 0.7327(2) 0.0158(15) Uani d . . . 1.000000 . .
H H12 -0.250783 0.135119 0.711186 0.019000 Uiso calc U . R 1.000000 . .
C C13 -0.3130(4) 0.2291(7) 0.7470(2) 0.0166(16) Uani d U . . 1.000000 . .
C C14 -0.3123(4) 0.3098(8) 0.7785(2) 0.0219(17) Uani d . . . 1.000000 . .
H H14 -0.353960 0.336194 0.789185 0.026000 Uiso calc U . R 1.000000 . .
C C15 -0.2522(4) 0.3525(7) 0.7947(2) 0.0222(17) Uani d . . . 1.000000 . .
H H15 -0.252674 0.409309 0.815815 0.027000 Uiso calc U . R 1.000000 . .
C C16 -0.1904(4) 0.3114(8) 0.7796(2) 0.0222(17) Uani d . . . 1.000000 . .
H H16 -0.148916 0.339524 0.790604 0.027000 Uiso calc U . R 1.000000 . .
C C17 -0.1238(4) 0.1804(8) 0.7324(2) 0.0233(18) Uani d . . . 1.000000 . .
H H17A -0.133039 0.111304 0.713369 0.028000 Uiso calc U . R 1.000000 . .
H H17B -0.096888 0.139237 0.752783 0.028000 Uiso calc U . R 1.000000 . .
C C18 -0.0822(4) 0.2893(8) 0.7147(2) 0.0211(17) Uani d . . . 1.000000 . .
C C19 -0.3781(4) 0.1793(8) 0.7302(3) 0.0244(18) Uani d . . . 1.000000 . .
H H19A -0.404963 0.135491 0.749766 0.029000 Uiso calc U . R 1.000000 . .
H H19B -0.367947 0.112623 0.710741 0.029000 Uiso calc U . R 1.000000 . .
C C20 -0.4195(4) 0.2911(8) 0.7127(2) 0.0210(17) Uani d . . . 1.000000 . .
C C21A 0.0614(5) 0.5138(10) 0.5351(3) 0.041(3) Uani d U P G 0.622(8) A 1
C C22A 0.0684(5) 0.6489(9) 0.5291(3) 0.033(2) Uani d U P G 0.622(8) A 1
H H22 0.037011 0.708793 0.539453 0.040000 Uiso d U P R 0.622(8) A 1
C C23A 0.1217(5) 0.6962(8) 0.5079(3) 0.033(2) Uani d U P G 0.622(8) A 1
C C24A 0.1679(5) 0.6084(10) 0.4927(3) 0.043(3) Uani d U P G 0.622(8) A 1
H H24A 0.204125 0.640582 0.478287 0.052000 Uiso d U P R 0.622(8) A 1
C C25A 0.1608(5) 0.4733(10) 0.4987(3) 0.050(3) Uani d U P G 0.622(8) A 1
H H25A 0.192242 0.413413 0.488318 0.060000 Uiso d U P R 0.622(8) A 1
C C26A 0.1076(6) 0.4260(8) 0.5199(3) 0.051(3) Uani d U P G 0.622(8) A 1
H H26A 0.102749 0.333932 0.523914 0.061000 Uiso d U P R 0.622(8) A 1
C C21B 0.0124(7) 0.6024(13) 0.5400(4) 0.030(3) Uani d U P G 0.378(8) A 2
C C22B 0.0700(5) 0.6651(15) 0.5270(5) 0.033(3) Uani d U P G 0.378(8) A 2
H H22B 0.113527 0.626882 0.531607 0.039000 Uiso d U P R 0.378(8) A 2
C C23B 0.0644(6) 0.7833(15) 0.5074(5) 0.031(3) Uani d U P DG 0.378(8) A 2
C C24B 0.0012(7) 0.8389(13) 0.5008(4) 0.032(4) Uani d U P G 0.378(8) A 2
H H24B -0.002669 0.920247 0.487278 0.038000 Uiso d U P R 0.378(8) A 2
C C25B -0.0565(5) 0.7762(15) 0.5138(4) 0.035(4) Uani d U P G 0.378(8) A 2
H H25B -0.099994 0.814411 0.509185 0.042000 Uiso d U P R 0.378(8) A 2
C C26B -0.0509(6) 0.6580(15) 0.5334(4) 0.033(4) Uani d U P G 0.378(8) A 2
H H26B -0.090552 0.614805 0.542306 0.040000 Uiso d U P R 0.378(8) A 2
C C27 0.0095(8) 0.4635(16) 0.5579(3) 0.079(5) Uani d . . . 1.000000 . .
H H27A 0.007708 0.367781 0.552391 0.095000 Uiso d U P R 0.622(8) A 1
H H27B -0.033573 0.501066 0.548607 0.095000 Uiso d U P R 0.622(8) A 1
H H27C 0.048833 0.413281 0.551548 0.095000 Uiso d U P R 0.378(8) A 2
H H27D -0.029497 0.416881 0.548879 0.095000 Uiso d U P R 0.378(8) A 2
C C28 0.0066(4) 0.4794(9) 0.6001(3) 0.0281(19) Uani d . . . 1.000000 . .
C C29 0.1300(5) 0.8469(10) 0.4976(3) 0.045(3) Uani d . . D 1.000000 . .
H H29A 0.152955 0.856030 0.473361 0.053000 Uiso d U P R 0.622(8) A 1
H H29B 0.084499 0.886396 0.495149 0.053000 Uiso d U P R 0.622(8) A 1
H H29C 0.121388 0.907883 0.477606 0.053000 Uiso d U P R 0.378(8) A 2
H H29D 0.158658 0.778563 0.488116 0.053000 Uiso d U P R 0.378(8) A 2
C C30 0.1688(5) 0.9167(10) 0.5279(3) 0.034(2) Uani d . . . 1.000000 . .
C C31 0.5643(4) 0.4989(7) 0.5359(2) 0.066(4) Uani d . . G 1.000000 . .
C C32 0.5684(3) 0.3626(7) 0.53156(19) 0.041(3) Uani d . . G 1.000000 . .
H H32 0.535660 0.306888 0.542747 0.049000 Uiso calc U . R 1.000000 . .
C C33 0.6203(4) 0.3076(6) 0.5108(2) 0.065(4) Uani d . . G 1.000000 . .
C C34 0.6682(4) 0.3891(9) 0.4945(2) 0.084(5) Uani d . . G 1.000000 . .
H H34 0.703711 0.351547 0.480306 0.100000 Uiso calc U . R 1.000000 . .
C C35 0.6642(4) 0.5255(8) 0.4988(3) 0.091(6) Uani d . . G 1.000000 . .
H H35 0.696903 0.581116 0.487640 0.109000 Uiso calc U . R 1.000000 . .
C C36 0.6122(5) 0.5804(6) 0.5195(2) 0.080(5) Uani d . . G 1.000000 . .
H H36 0.609473 0.673573 0.522526 0.096000 Uiso calc U . R 1.000000 . .
C C37 0.5068(6) 0.5575(14) 0.5573(3) 0.062(4) Uani d . . . 1.000000 . .
H H37A 0.463988 0.526227 0.545680 0.075000 Uiso calc U . R 1.000000 . .
H H37B 0.508272 0.654766 0.554162 0.075000 Uiso calc U . R 1.000000 . .
C C38 0.5043(4) 0.5273(9) 0.5992(2) 0.0254(18) Uani d . . . 1.000000 . .
C C39 0.6245(6) 0.1599(10) 0.5056(3) 0.044(3) Uani d . . . 1.000000 . .
H H39A 0.645811 0.141227 0.481237 0.053000 Uiso calc U . R 1.000000 . .
H H39B 0.578174 0.123122 0.504706 0.053000 Uiso calc U . R 1.000000 . .
C C40 0.6646(5) 0.0899(9) 0.5362(3) 0.033(2) Uani d . . . 1.000000 . .
C C41 0.2151(5) 1.3202(10) 0.6008(3) 0.043(3) Uani d . . . 1.000000 . .
C C42 0.1977(5) 1.4698(9) 0.6058(3) 0.042(3) Uani d . . . 1.000000 . .
H H42A 0.196745 1.512082 0.580873 0.051000 Uiso calc U . R 1.000000 . .
H H42B 0.151681 1.476664 0.616209 0.051000 Uiso calc U . R 1.000000 . .
C C43 0.2468(6) 1.4891(9) 0.6689(3) 0.042(3) Uani d . . . 1.000000 . .
H H43A 0.267952 1.401556 0.668291 0.063000 Uiso calc U . R 1.000000 . .
H H43B 0.200491 1.481043 0.678078 0.063000 Uiso calc U . R 1.000000 . .
H H43C 0.272856 1.547302 0.685552 0.063000 Uiso calc U . R 1.000000 . .
C C44 0.3150(4) 1.5525(10) 0.6155(3) 0.037(2) Uani d . . . 1.000000 . .
H H44A 0.335341 1.464156 0.616183 0.055000 Uiso calc U . R 1.000000 . .
H H44B 0.342316 1.613263 0.630727 0.055000 Uiso calc U . R 1.000000 . .
H H44C 0.313162 1.584295 0.589629 0.055000 Uiso calc U . R 1.000000 . .
C C45 0.2178(4) 1.6857(8) 0.6319(3) 0.032(2) Uani d . . . 1.000000 . .
H H45A 0.246365 1.739727 0.648425 0.048000 Uiso calc U . R 1.000000 . .
H H45B 0.171548 1.684292 0.641314 0.048000 Uiso calc U . R 1.000000 . .
H H45C 0.217789 1.723640 0.606646 0.048000 Uiso calc U . R 1.000000 . .
C C46 0.3752(4) 0.9594(8) 0.6053(3) 0.0261(18) Uani d . . . 1.000000 . .
C C47 0.4434(4) 0.8991(8) 0.6143(3) 0.033(2) Uani d . . . 1.000000 . .
H H47A 0.436370 0.822071 0.630930 0.040000 Uiso calc U . R 1.000000 . .
H H47B 0.462929 0.865464 0.590830 0.040000 Uiso calc U . R 1.000000 . .
C C48 0.5584(4) 0.9087(9) 0.6369(3) 0.040(2) Uani d . . . 1.000000 . .
H H48A 0.573850 0.881290 0.612190 0.059000 Uiso calc U . R 1.000000 . .
H H48B 0.549239 0.830147 0.652106 0.059000 Uiso calc U . R 1.000000 . .
H H48C 0.593473 0.962182 0.649197 0.059000 Uiso calc U . R 1.000000 . .
C C49 0.4715(4) 1.0274(9) 0.6709(3) 0.032(2) Uani d . . . 1.000000 . .
H H49A 0.462690 0.947365 0.685489 0.048000 Uiso calc U . R 1.000000 . .
H H49B 0.430011 1.079838 0.668763 0.048000 Uiso calc U . R 1.000000 . .
H H49C 0.506765 1.079817 0.683390 0.048000 Uiso calc U . R 1.000000 . .
C C50 0.5095(5) 1.1094(9) 0.6103(3) 0.036(2) Uani d . . . 1.000000 . .
H H50A 0.547438 1.157411 0.621752 0.055000 Uiso calc U . R 1.000000 . .
H H50B 0.469569 1.166660 0.609412 0.055000 Uiso calc U . R 1.000000 . .
H H50C 0.521393 1.083133 0.584808 0.055000 Uiso calc U . R 1.000000 . .
C C51 0.8761(4) 0.0362(8) 0.6086(2) 0.0235(18) Uani d . . . 1.000000 . .
C C52 0.9478(4) 0.0871(8) 0.6138(3) 0.0268(19) Uani d . . . 1.000000 . .
H H52A 0.964800 0.113003 0.588935 0.032000 Uiso calc U . R 1.000000 . .
H H52B 0.945745 0.168411 0.629142 0.032000 Uiso calc U . R 1.000000 . .
C C53 0.9809(5) -0.0432(10) 0.6694(3) 0.038(2) Uani d . . . 1.000000 . .
H H53A 0.979342 0.035174 0.685501 0.056000 Uiso calc U . R 1.000000 . .
H H53B 1.014883 -0.105093 0.679161 0.056000 Uiso calc U . R 1.000000 . .
H H53C 0.936460 -0.086236 0.669059 0.056000 Uiso calc U . R 1.000000 . .
C C54 1.0081(6) -0.1259(11) 0.6083(4) 0.060(3) Uani d . . . 1.000000 . .
H H54A 0.966651 -0.179038 0.608706 0.090000 Uiso calc U . R 1.000000 . .
H H54B 1.045751 -0.177799 0.618580 0.090000 Uiso calc U . R 1.000000 . .
H H54C 1.017972 -0.100740 0.582479 0.090000 Uiso calc U . R 1.000000 . .
C C55 1.0638(5) 0.0703(12) 0.6330(3) 0.049(3) Uani d . . . 1.000000 . .
H H55A 1.075910 0.098533 0.607715 0.073000 Uiso calc U . R 1.000000 . .
H H55B 1.099334 0.012735 0.643149 0.073000 Uiso calc U . R 1.000000 . .
H H55C 1.058905 0.148094 0.649024 0.073000 Uiso calc U . R 1.000000 . .
C C56 0.7126(4) -0.3204(8) 0.6063(3) 0.029(2) Uani d . . . 1.000000 . .
C C57 0.6970(4) -0.4677(8) 0.6103(3) 0.030(2) Uani d . . . 1.000000 . .
H H57A 0.652766 -0.476695 0.622695 0.036000 Uiso calc U . R 1.000000 . .
H H57B 0.692112 -0.505945 0.584928 0.036000 Uiso calc U . R 1.000000 . .
C C58 0.7222(5) -0.6889(8) 0.6312(3) 0.030(2) Uani d . . . 1.000000 . .
H H58A 0.676960 -0.691975 0.642112 0.045000 Uiso calc U . R 1.000000 . .
H H58B 0.752984 -0.744759 0.645939 0.045000 Uiso calc U . R 1.000000 . .
H H58C 0.719987 -0.721222 0.605434 0.045000 Uiso calc U . R 1.000000 . .
C C59 0.7530(6) -0.5020(8) 0.6713(3) 0.040(3) Uani d . . . 1.000000 . .
H H59A 0.773887 -0.414146 0.672039 0.060000 Uiso calc U . R 1.000000 . .
H H59B 0.780949 -0.564219 0.685752 0.060000 Uiso calc U . R 1.000000 . .
H H59C 0.707809 -0.497530 0.682114 0.060000 Uiso calc U . R 1.000000 . .
C C60 0.8157(4) -0.5468(9) 0.6141(3) 0.032(2) Uani d . . . 1.000000 . .
H H60A 0.811901 -0.578545 0.588263 0.048000 Uiso calc U . R 1.000000 . .
H H60B 0.846388 -0.604503 0.628273 0.048000 Uiso calc U . R 1.000000 . .
H H60C 0.833457 -0.456315 0.614197 0.048000 Uiso calc U . R 1.000000 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O1 . 1.768(5) ?
U1 O2 . 1.775(5) ?
U1 O17 . 2.439(6) ?
U1 O10 . 2.449(6) ?
U1 O14 . 2.470(5) ?
U1 O9 . 2.482(5) ?
U1 O18 . 2.485(5) ?
U1 O13 . 2.495(5) ?
U2 O4 . 1.776(5) ?
U2 O3 . 1.777(5) ?
U2 O22 . 2.433(6) ?
U2 O12 . 2.450(6) ?
U2 O16 1_655 2.451(5) ?
U2 O21 . 2.481(5) ?
U2 O15 1_655 2.489(6) ?
U2 O11 . 2.499(5) ?
U3 O5 . 1.753(7) ?
U3 O6 . 1.753(7) ?
U3 O19 . 2.439(6) ?
U3 O20 . 2.452(7) ?
U3 O28 . 2.467(6) ?
U3 O26 . 2.470(6) ?
U3 O25 . 2.479(7) ?
U3 O27 . 2.498(6) ?
U4 O8 . 1.743(6) ?
U4 O7 . 1.784(6) ?
U4 O23 . 2.443(6) ?
U4 O24 . 2.450(6) ?
U4 O31 . 2.465(5) ?
U4 O29 . 2.475(6) ?
U4 O32 . 2.497(6) ?
U4 O30 . 2.498(6) ?
O9 C8 . 1.270(10) ?
O10 C8 . 1.255(10) ?
O11 C10 . 1.268(10) ?
O12 C10 . 1.262(10) ?
O13 C18 . 1.268(10) ?
O14 C18 . 1.262(10) ?
O15 C20 . 1.264(10) ?
O16 C20 . 1.257(10) ?
O17 C28 . 1.259(10) ?
O18 C28 . 1.261(10) ?
O19 C30 . 1.267(12) ?
O20 C30 . 1.275(12) ?
O21 C38 . 1.282(10) ?
O22 C38 . 1.239(10) ?
O23 C40 . 1.273(12) ?
O24 C40 . 1.277(12) ?
O25 C41 . 1.260(11) ?
O26 C41 . 1.213(11) ?
O27 C46 . 1.251(10) ?
O28 C46 . 1.264(10) ?
O29 C51 . 1.267(10) ?
O30 C51 . 1.245(10) ?
O31 C56 . 1.233(11) ?
O32 C56 . 1.264(10) ?
N1 C43 . 1.487(12) ?
N1 C44 . 1.488(11) ?
N1 C42 . 1.499(11) ?
N1 C45 . 1.514(10) ?
N2 C50 . 1.488(11) ?
N2 C49 . 1.494(11) ?
N2 C47 . 1.508(11) ?
N2 C48 . 1.509(11) ?
N3 C53 . 1.465(11) ?
N3 C55 . 1.491(11) ?
N3 C52 . 1.495(10) ?
N3 C54 . 1.501(11) ?
N4 C60 . 1.492(10) ?
N4 C57 . 1.493(11) ?
N4 C59 . 1.499(11) ?
N4 C58 . 1.508(10) ?
C1 C2 . 1.391(12) ?
C1 C6 . 1.394(12) ?
C1 C7 . 1.471(12) ?
C2 C3 . 1.381(12) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.396(12) ?
C3 C9 . 1.496(12) ?
C4 C5 . 1.389(12) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.397(12) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 C8 . 1.524(11) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C9 C10 . 1.503(11) ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C11 C12 . 1.369(11) ?
C11 C16 . 1.409(11) ?
C11 C17 . 1.515(10) ?
C12 C13 . 1.392(10) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.392(11) ?
C13 C19 . 1.503(11) ?
C14 C15 . 1.386(12) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.405(11) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C17 C18 . 1.516(10) ?
C17 H17A . 0.990000 ?
C17 H17B . 0.990000 ?
C19 C20 . 1.526(11) ?
C19 H19A . 0.990000 ?
C19 H19B . 0.990000 ?
C21A C22A . 1.390000 ?
C21A C26A . 1.390000 ?
C21A C27 . 1.414(14) ?
C22A C23A . 1.390000 ?
C22A H22 . 0.946300 ?
C23A C24A . 1.390000 ?
C23A C29 . 1.577(12) ?
C24A C25A . 1.390000 ?
C24A H24A . 0.946100 ?
C25A C26A . 1.390000 ?
C25A H25A . 0.946300 ?
C26A H26A . 0.947000 ?
C21B C22B . 1.390000 ?
C21B C26B . 1.390000 ?
C21B C27 . 1.545(18) ?
C22B C23B . 1.390000 ?
C22B H22B . 0.955400 ?
C23B C24B . 1.390000 ?
C23B C29 . 1.493(8) ?
C24B C25B . 1.390000 ?
C24B H24B . 0.956700 ?
C25B C26B . 1.390000 ?
C25B H25B . 0.955500 ?
C26B H26B . 0.955900 ?
C27 C28 . 1.518(14) ?
C27 H27A . 0.988700 ?
C27 H27B . 0.988000 ?
C27 H27C . 0.958400 ?
C27 H27D . 0.958100 ?
C29 C30 . 1.497(13) ?
C29 H29A . 0.988400 ?
C29 H29B . 0.988100 ?
C29 H29C . 0.958600 ?
C29 H29D . 0.958600 ?
C31 C32 . 1.390000 ?
C31 C36 . 1.390000 ?
C31 C37 . 1.502(11) ?
C32 C33 . 1.390000 ?
C32 H32 . 0.950000 ?
C33 C34 . 1.390000 ?
C33 C39 . 1.508(12) ?
C34 C35 . 1.390000 ?
C34 H34 . 0.950000 ?
C35 C36 . 1.390000 ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
C37 C38 . 1.531(13) ?
C37 H37A . 0.990000 ?
C37 H37B . 0.990000 ?
C39 C40 . 1.520(12) ?
C39 H39A . 0.990000 ?
C39 H39B . 0.990000 ?
C41 C42 . 1.562(13) ?
C42 H42A . 0.990000 ?
C42 H42B . 0.990000 ?
C43 H43A . 0.980000 ?
C43 H43B . 0.980000 ?
C43 H43C . 0.980000 ?
C44 H44A . 0.980000 ?
C44 H44B . 0.980000 ?
C44 H44C . 0.980000 ?
C45 H45A . 0.980000 ?
C45 H45B . 0.980000 ?
C45 H45C . 0.980000 ?
C46 C47 . 1.512(12) ?
C47 H47A . 0.990000 ?
C47 H47B . 0.990000 ?
C48 H48A . 0.980000 ?
C48 H48B . 0.980000 ?
C48 H48C . 0.980000 ?
C49 H49A . 0.980000 ?
C49 H49B . 0.980000 ?
C49 H49C . 0.980000 ?
C50 H50A . 0.980000 ?
C50 H50B . 0.980000 ?
C50 H50C . 0.980000 ?
C51 C52 . 1.517(11) ?
C52 H52A . 0.990000 ?
C52 H52B . 0.990000 ?
C53 H53A . 0.980000 ?
C53 H53B . 0.980000 ?
C53 H53C . 0.980000 ?
C54 H54A . 0.980000 ?
C54 H54B . 0.980000 ?
C54 H54C . 0.980000 ?
C55 H55A . 0.980000 ?
C55 H55B . 0.980000 ?
C55 H55C . 0.980000 ?
C56 C57 . 1.528(12) ?
C57 H57A . 0.990000 ?
C57 H57B . 0.990000 ?
C58 H58A . 0.980000 ?
C58 H58B . 0.980000 ?
C58 H58C . 0.980000 ?
C59 H59A . 0.980000 ?
C59 H59B . 0.980000 ?
C59 H59C . 0.980000 ?
C60 H60A . 0.980000 ?
C60 H60B . 0.980000 ?
C60 H60C . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 U1 O2 . . 178.4(3) ?
O1 U1 O17 . . 91.4(2) ?
O2 U1 O17 . . 87.5(2) ?
O1 U1 O10 . . 92.3(2) ?
O2 U1 O10 . . 88.6(2) ?
O17 U1 O10 . . 173.87(17) ?
O1 U1 O14 . . 90.1(2) ?
O2 U1 O14 . . 90.6(2) ?
O17 U1 O14 . . 65.51(18) ?
O10 U1 O14 . . 119.29(19) ?
O1 U1 O9 . . 89.9(2) ?
O2 U1 O9 . . 89.6(2) ?
O17 U1 O9 . . 122.48(18) ?
O10 U1 O9 . . 52.73(19) ?
O14 U1 O9 . . 172.01(19) ?
O1 U1 O18 . . 91.5(2) ?
O2 U1 O18 . . 86.9(2) ?
O17 U1 O18 . . 52.73(18) ?
O10 U1 O18 . . 122.32(18) ?
O14 U1 O18 . . 118.23(18) ?
O9 U1 O18 . . 69.75(19) ?
O1 U1 O13 . . 90.9(2) ?
O2 U1 O13 . . 90.7(2) ?
O17 U1 O13 . . 117.49(18) ?
O10 U1 O13 . . 67.27(19) ?
O14 U1 O13 . . 52.03(18) ?
O9 U1 O13 . . 119.98(19) ?
O18 U1 O13 . . 169.99(19) ?
O4 U2 O3 . . 178.8(3) ?
O4 U2 O22 . . 90.6(2) ?
O3 U2 O22 . . 88.5(2) ?
O4 U2 O12 . . 89.6(2) ?
O3 U2 O12 . . 91.5(2) ?
O22 U2 O12 . . 120.16(18) ?
O4 U2 O16 . 1_655 89.8(2) ?
O3 U2 O16 . 1_655 90.1(2) ?
O22 U2 O16 . 1_655 120.30(18) ?
O12 U2 O16 . 1_655 119.53(19) ?
O4 U2 O21 . . 90.8(2) ?
O3 U2 O21 . . 88.0(2) ?
O22 U2 O21 . . 52.70(18) ?
O12 U2 O21 . . 172.86(18) ?
O16 U2 O21 1_655 . 67.60(18) ?
O4 U2 O15 . 1_655 91.2(2) ?
O3 U2 O15 . 1_655 89.6(2) ?
O22 U2 O15 . 1_655 172.43(17) ?
O12 U2 O15 . 1_655 67.20(18) ?
O16 U2 O15 1_655 1_655 52.37(18) ?
O21 U2 O15 . 1_655 119.92(18) ?
O4 U2 O11 . . 90.0(2) ?
O3 U2 O11 . . 90.4(2) ?
O22 U2 O11 . . 67.64(18) ?
O12 U2 O11 . . 52.52(19) ?
O16 U2 O11 1_655 . 172.05(19) ?
O21 U2 O11 . . 120.35(19) ?
O15 U2 O11 1_655 . 119.70(18) ?
O5 U3 O6 . . 179.6(3) ?
O5 U3 O19 . . 88.7(3) ?
O6 U3 O19 . . 91.2(3) ?
O5 U3 O20 . . 88.2(3) ?
O6 U3 O20 . . 92.0(3) ?
O19 U3 O20 . . 53.3(2) ?
O5 U3 O28 . . 88.9(3) ?
O6 U3 O28 . . 90.6(3) ?
O19 U3 O28 . . 67.8(2) ?
O20 U3 O28 . . 121.1(2) ?
O5 U3 O26 . . 90.5(3) ?
O6 U3 O26 . . 89.7(3) ?
O19 U3 O26 . . 173.8(2) ?
O20 U3 O26 . . 120.6(2) ?
O28 U3 O26 . . 118.3(2) ?
O5 U3 O25 . . 89.6(3) ?
O6 U3 O25 . . 90.8(3) ?
O19 U3 O25 . . 121.7(2) ?
O20 U3 O25 . . 68.5(2) ?
O28 U3 O25 . . 170.3(2) ?
O26 U3 O25 . . 52.1(2) ?
O5 U3 O27 . . 90.4(3) ?
O6 U3 O27 . . 89.3(3) ?
O19 U3 O27 . . 120.2(2) ?
O20 U3 O27 . . 173.3(2) ?
O28 U3 O27 . . 52.34(19) ?
O26 U3 O27 . . 66.0(2) ?
O25 U3 O27 . . 118.1(2) ?
O8 U4 O7 . . 179.5(3) ?
O8 U4 O23 . . 90.7(3) ?
O7 U4 O23 . . 89.8(2) ?
O8 U4 O24 . . 90.1(3) ?
O7 U4 O24 . . 90.1(2) ?
O23 U4 O24 . . 53.3(2) ?
O8 U4 O31 . . 88.3(3) ?
O7 U4 O31 . . 91.5(2) ?
O23 U4 O31 . . 120.7(2) ?
O24 U4 O31 . . 173.8(2) ?
O8 U4 O29 . . 90.6(3) ?
O7 U4 O29 . . 89.0(2) ?
O23 U4 O29 . . 121.0(2) ?
O24 U4 O29 . . 67.7(2) ?
O31 U4 O29 . . 118.29(19) ?
O8 U4 O32 . . 90.5(3) ?
O7 U4 O32 . . 89.7(2) ?
O23 U4 O32 . . 68.5(2) ?
O24 U4 O32 . . 121.8(2) ?
O31 U4 O32 . . 52.2(2) ?
O29 U4 O32 . . 170.4(2) ?
O8 U4 O30 . . 89.2(3) ?
O7 U4 O30 . . 90.3(3) ?
O23 U4 O30 . . 173.4(2) ?
O24 U4 O30 . . 120.0(2) ?
O31 U4 O30 . . 65.95(19) ?
O29 U4 O30 . . 52.34(19) ?
O32 U4 O30 . . 118.1(2) ?
C8 O9 U1 . . 92.5(5) ?
C8 O10 U1 . . 94.4(5) ?
C10 O11 U2 . . 92.5(5) ?
C10 O12 U2 . . 95.0(5) ?
C18 O13 U1 . . 93.8(5) ?
C18 O14 U1 . . 95.1(5) ?
C20 O15 U2 . 1_455 92.9(5) ?
C20 O16 U2 . 1_455 94.9(5) ?
C28 O17 U1 . . 94.4(5) ?
C28 O18 U1 . . 92.2(5) ?
C30 O19 U3 . . 94.0(6) ?
C30 O20 U3 . . 93.2(6) ?
C38 O21 U2 . . 92.0(5) ?
C38 O22 U2 . . 95.4(5) ?
C40 O23 U4 . . 93.9(6) ?
C40 O24 U4 . . 93.4(5) ?
C41 O25 U3 . . 91.4(6) ?
C41 O26 U3 . . 93.0(6) ?
C46 O27 U3 . . 92.6(5) ?
C46 O28 U3 . . 93.8(5) ?
C51 O29 U4 . . 92.9(5) ?
C51 O30 U4 . . 92.4(5) ?
C56 O31 U4 . . 93.8(5) ?
C56 O32 U4 . . 91.5(5) ?
C43 N1 C44 . . 110.1(7) ?
C43 N1 C42 . . 110.6(8) ?
C44 N1 C42 . . 112.7(7) ?
C43 N1 C45 . . 109.7(7) ?
C44 N1 C45 . . 107.7(7) ?
C42 N1 C45 . . 105.9(7) ?
C50 N2 C49 . . 110.4(7) ?
C50 N2 C47 . . 113.2(7) ?
C49 N2 C47 . . 110.1(7) ?
C50 N2 C48 . . 108.8(7) ?
C49 N2 C48 . . 108.2(7) ?
C47 N2 C48 . . 105.8(6) ?
C53 N3 C55 . . 108.6(7) ?
C53 N3 C52 . . 113.1(7) ?
C55 N3 C52 . . 106.6(6) ?
C53 N3 C54 . . 108.6(8) ?
C55 N3 C54 . . 108.6(8) ?
C52 N3 C54 . . 111.1(7) ?
C60 N4 C57 . . 112.6(7) ?
C60 N4 C59 . . 109.9(7) ?
C57 N4 C59 . . 110.7(7) ?
C60 N4 C58 . . 108.0(6) ?
C57 N4 C58 . . 106.7(6) ?
C59 N4 C58 . . 108.8(6) ?
C2 C1 C6 . . 116.2(8) ?
C2 C1 C7 . . 122.7(8) ?
C6 C1 C7 . . 121.0(8) ?
C3 C2 C1 . . 125.1(8) ?
C3 C2 H2 . . 117.500000 ?
C1 C2 H2 . . 117.500000 ?
C2 C3 C4 . . 116.7(8) ?
C2 C3 C9 . . 122.7(8) ?
C4 C3 C9 . . 120.4(8) ?
C5 C4 C3 . . 120.9(8) ?
C5 C4 H4 . . 119.500000 ?
C3 C4 H4 . . 119.500000 ?
C4 C5 C6 . . 119.9(8) ?
C4 C5 H5 . . 120.100000 ?
C6 C5 H5 . . 120.100000 ?
C1 C6 C5 . . 121.1(7) ?
C1 C6 H6 . . 119.400000 ?
C5 C6 H6 . . 119.400000 ?
C1 C7 C8 . . 116.6(7) ?
C1 C7 H7A . . 108.100000 ?
C8 C7 H7A . . 108.100000 ?
C1 C7 H7B . . 108.100000 ?
C8 C7 H7B . . 108.100000 ?
H7A C7 H7B . . 107.300000 ?
O10 C8 O9 . . 120.3(7) ?
O10 C8 C7 . . 118.2(8) ?
O9 C8 C7 . . 121.4(7) ?
C3 C9 C10 . . 118.2(7) ?
C3 C9 H9A . . 107.700000 ?
C10 C9 H9A . . 107.700000 ?
C3 C9 H9B . . 107.700000 ?
C10 C9 H9B . . 107.700000 ?
H9A C9 H9B . . 107.100000 ?
O12 C10 O11 . . 120.0(7) ?
O12 C10 C9 . . 118.7(8) ?
O11 C10 C9 . . 121.3(8) ?
C12 C11 C16 . . 118.5(7) ?
C12 C11 C17 . . 121.7(7) ?
C16 C11 C17 . . 119.8(7) ?
C11 C12 C13 . . 123.1(7) ?
C11 C12 H12 . . 118.400000 ?
C13 C12 H12 . . 118.400000 ?
C12 C13 C14 . . 117.7(7) ?
C12 C13 C19 . . 120.8(7) ?
C14 C13 C19 . . 121.4(7) ?
C15 C14 C13 . . 121.3(7) ?
C15 C14 H14 . . 119.300000 ?
C13 C14 H14 . . 119.300000 ?
C14 C15 C16 . . 119.6(7) ?
C14 C15 H15 . . 120.200000 ?
C16 C15 H15 . . 120.200000 ?
C15 C16 C11 . . 119.7(7) ?
C15 C16 H16 . . 120.200000 ?
C11 C16 H16 . . 120.200000 ?
C11 C17 C18 . . 113.5(6) ?
C11 C17 H17A . . 108.900000 ?
C18 C17 H17A . . 108.900000 ?
C11 C17 H17B . . 108.900000 ?
C18 C17 H17B . . 108.900000 ?
H17A C17 H17B . . 107.700000 ?
O14 C18 O13 . . 118.9(7) ?
O14 C18 C17 . . 119.4(7) ?
O13 C18 C17 . . 121.7(8) ?
C13 C19 C20 . . 111.7(6) ?
C13 C19 H19A . . 109.300000 ?
C20 C19 H19A . . 109.300000 ?
C13 C19 H19B . . 109.300000 ?
C20 C19 H19B . . 109.300000 ?
H19A C19 H19B . . 107.900000 ?
O16 C20 O15 . . 119.8(7) ?
O16 C20 C19 . . 119.1(7) ?
O15 C20 C19 . . 121.1(8) ?
C22A C21A C26A . . 120.000000 ?
C22A C21A C27 . . 121.2(10) ?
C26A C21A C27 . . 118.8(10) ?
C23A C22A C21A . . 120.000000 ?
C23A C22A H22 . . 120.000000 ?
C21A C22A H22 . . 120.000000 ?
C22A C23A C24A . . 120.000000 ?
C22A C23A C29 . . 122.8(7) ?
C24A C23A C29 . . 117.1(7) ?
C25A C24A C23A . . 120.000000 ?
C25A C24A H24A . . 120.000000 ?
C23A C24A H24A . . 120.000000 ?
C26A C25A C24A . . 120.000000 ?
C26A C25A H25A . . 120.000000 ?
C24A C25A H25A . . 120.000000 ?
C25A C26A C21A . . 120.000000 ?
C25A C26A H26A . . 120.000000 ?
C21A C26A H26A . . 120.000000 ?
C22B C21B C26B . . 120.000000 ?
C22B C21B C27 . . 125.9(11) ?
C26B C21B C27 . . 113.7(11) ?
C21B C22B C23B . . 120.000000 ?
C21B C22B H22B . . 120.000000 ?
C23B C22B H22B . . 120.000000 ?
C24B C23B C22B . . 120.000000 ?
C24B C23B C29 . . 124.7(11) ?
C22B C23B C29 . . 115.1(11) ?
C23B C24B C25B . . 120.000000 ?
C23B C24B H24B . . 120.000000 ?
C25B C24B H24B . . 120.000000 ?
C24B C25B C26B . . 120.000000 ?
C24B C25B H25B . . 120.000000 ?
C26B C25B H25B . . 120.000000 ?
C25B C26B C21B . . 120.000000 ?
C25B C26B H26B . . 120.000000 ?
C21B C26B H26B . . 120.000000 ?
C21A C27 C28 . . 125.0(11) ?
C28 C27 C21B . . 108.5(12) ?
C21A C27 H27A . . 105.200000 ?
C28 C27 H27A . . 107.500000 ?
C21A C27 H27B . . 107.200000 ?
C28 C27 H27B . . 104.500000 ?
H27A C27 H27B . . 106.200000 ?
C28 C27 H27C . . 109.500000 ?
C21B C27 H27C . . 110.500000 ?
C28 C27 H27D . . 110.300000 ?
C21B C27 H27D . . 109.900000 ?
H27C C27 H27D . . 108.200000 ?
O17 C28 O18 . . 120.4(8) ?
O17 C28 C27 . . 116.9(8) ?
O18 C28 C27 . . 122.6(8) ?
C23B C29 C30 . . 118.2(10) ?
C30 C29 C23A . . 109.9(9) ?
C30 C29 H29A . . 110.800000 ?
C23A C29 H29A . . 110.200000 ?
C30 C29 H29B . . 109.500000 ?
C23A C29 H29B . . 108.300000 ?
H29A C29 H29B . . 108.100000 ?
C23B C29 H29C . . 107.700000 ?
C30 C29 H29C . . 108.900000 ?
C23B C29 H29D . . 107.000000 ?
C30 C29 H29D . . 107.200000 ?
H29C C29 H29D . . 107.400000 ?
O19 C30 O20 . . 119.2(9) ?
O19 C30 C29 . . 120.9(9) ?
O20 C30 C29 . . 119.9(9) ?
C32 C31 C36 . . 120.000000 ?
C32 C31 C37 . . 119.6(8) ?
C36 C31 C37 . . 120.4(8) ?
C31 C32 C33 . . 120.000000 ?
C31 C32 H32 . . 120.000000 ?
C33 C32 H32 . . 120.000000 ?
C34 C33 C32 . . 120.000000 ?
C34 C33 C39 . . 119.7(7) ?
C32 C33 C39 . . 120.3(7) ?
C33 C34 C35 . . 120.000000 ?
C33 C34 H34 . . 120.000000 ?
C35 C34 H34 . . 120.000000 ?
C34 C35 C36 . . 120.000000 ?
C34 C35 H35 . . 120.000000 ?
C36 C35 H35 . . 120.000000 ?
C35 C36 C31 . . 120.000000 ?
C35 C36 H36 . . 120.000000 ?
C31 C36 H36 . . 120.000000 ?
C31 C37 C38 . . 116.9(8) ?
C31 C37 H37A . . 108.100000 ?
C38 C37 H37A . . 108.100000 ?
C31 C37 H37B . . 108.100000 ?
C38 C37 H37B . . 108.100000 ?
H37A C37 H37B . . 107.300000 ?
O22 C38 O21 . . 119.8(8) ?
O22 C38 C37 . . 118.4(8) ?
O21 C38 C37 . . 121.8(7) ?
C33 C39 C40 . . 113.6(9) ?
C33 C39 H39A . . 108.800000 ?
C40 C39 H39A . . 108.800000 ?
C33 C39 H39B . . 108.800000 ?
C40 C39 H39B . . 108.800000 ?
H39A C39 H39B . . 107.700000 ?
O23 C40 O24 . . 118.8(8) ?
O23 C40 C39 . . 120.2(9) ?
O24 C40 C39 . . 121.0(9) ?
O26 C41 O25 . . 123.2(9) ?
O26 C41 C42 . . 122.3(8) ?
O25 C41 C42 . . 114.3(8) ?
N1 C42 C41 . . 115.4(7) ?
N1 C42 H42A . . 108.400000 ?
C41 C42 H42A . . 108.400000 ?
N1 C42 H42B . . 108.400000 ?
C41 C42 H42B . . 108.400000 ?
H42A C42 H42B . . 107.500000 ?
N1 C43 H43A . . 109.500000 ?
N1 C43 H43B . . 109.500000 ?
H43A C43 H43B . . 109.500000 ?
N1 C43 H43C . . 109.500000 ?
H43A C43 H43C . . 109.500000 ?
H43B C43 H43C . . 109.500000 ?
N1 C44 H44A . . 109.500000 ?
N1 C44 H44B . . 109.500000 ?
H44A C44 H44B . . 109.500000 ?
N1 C44 H44C . . 109.500000 ?
H44A C44 H44C . . 109.500000 ?
H44B C44 H44C . . 109.500000 ?
N1 C45 H45A . . 109.500000 ?
N1 C45 H45B . . 109.500000 ?
H45A C45 H45B . . 109.500000 ?
N1 C45 H45C . . 109.500000 ?
H45A C45 H45C . . 109.500000 ?
H45B C45 H45C . . 109.500000 ?
O27 C46 O28 . . 121.0(8) ?
O27 C46 C47 . . 123.9(8) ?
O28 C46 C47 . . 115.1(7) ?
N2 C47 C46 . . 116.2(7) ?
N2 C47 H47A . . 108.200000 ?
C46 C47 H47A . . 108.200000 ?
N2 C47 H47B . . 108.200000 ?
C46 C47 H47B . . 108.200000 ?
H47A C47 H47B . . 107.400000 ?
N2 C48 H48A . . 109.500000 ?
N2 C48 H48B . . 109.500000 ?
H48A C48 H48B . . 109.500000 ?
N2 C48 H48C . . 109.500000 ?
H48A C48 H48C . . 109.500000 ?
H48B C48 H48C . . 109.500000 ?
N2 C49 H49A . . 109.500000 ?
N2 C49 H49B . . 109.500000 ?
H49A C49 H49B . . 109.500000 ?
N2 C49 H49C . . 109.500000 ?
H49A C49 H49C . . 109.500000 ?
H49B C49 H49C . . 109.500000 ?
N2 C50 H50A . . 109.500000 ?
N2 C50 H50B . . 109.500000 ?
H50A C50 H50B . . 109.500000 ?
N2 C50 H50C . . 109.500000 ?
H50A C50 H50C . . 109.500000 ?
H50B C50 H50C . . 109.500000 ?
O30 C51 O29 . . 121.7(8) ?
O30 C51 C52 . . 122.8(8) ?
O29 C51 C52 . . 115.4(7) ?
N3 C52 C51 . . 117.8(7) ?
N3 C52 H52A . . 107.900000 ?
C51 C52 H52A . . 107.900000 ?
N3 C52 H52B . . 107.900000 ?
C51 C52 H52B . . 107.900000 ?
H52A C52 H52B . . 107.200000 ?
N3 C53 H53A . . 109.500000 ?
N3 C53 H53B . . 109.500000 ?
H53A C53 H53B . . 109.500000 ?
N3 C53 H53C . . 109.500000 ?
H53A C53 H53C . . 109.500000 ?
H53B C53 H53C . . 109.500000 ?
N3 C54 H54A . . 109.500000 ?
N3 C54 H54B . . 109.500000 ?
H54A C54 H54B . . 109.500000 ?
N3 C54 H54C . . 109.500000 ?
H54A C54 H54C . . 109.500000 ?
H54B C54 H54C . . 109.500000 ?
N3 C55 H55A . . 109.500000 ?
N3 C55 H55B . . 109.500000 ?
H55A C55 H55B . . 109.500000 ?
N3 C55 H55C . . 109.500000 ?
H55A C55 H55C . . 109.500000 ?
H55B C55 H55C . . 109.500000 ?
O31 C56 O32 . . 121.9(8) ?
O31 C56 C57 . . 122.1(7) ?
O32 C56 C57 . . 116.0(8) ?
N4 C57 C56 . . 116.4(7) ?
N4 C57 H57A . . 108.200000 ?
C56 C57 H57A . . 108.200000 ?
N4 C57 H57B . . 108.200000 ?
C56 C57 H57B . . 108.200000 ?
H57A C57 H57B . . 107.300000 ?
N4 C58 H58A . . 109.500000 ?
N4 C58 H58B . . 109.500000 ?
H58A C58 H58B . . 109.500000 ?
N4 C58 H58C . . 109.500000 ?
H58A C58 H58C . . 109.500000 ?
H58B C58 H58C . . 109.500000 ?
N4 C59 H59A . . 109.500000 ?
N4 C59 H59B . . 109.500000 ?
H59A C59 H59B . . 109.500000 ?
N4 C59 H59C . . 109.500000 ?
H59A C59 H59C . . 109.500000 ?
H59B C59 H59C . . 109.500000 ?
N4 C60 H60A . . 109.500000 ?
N4 C60 H60B . . 109.500000 ?
H60A C60 H60B . . 109.500000 ?
N4 C60 H60C . . 109.500000 ?
H60A C60 H60C . . 109.500000 ?
H60B C60 H60C . . 109.500000 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H9B O2 2_556 0.99 2.54 3.155(10) 119.8 ?
C17 H17B O3 2_546 0.99 2.44 3.356(10) 153.0 ?
C29 H29A^a O24 3_666 0.99 2.66 3.437(11) 135.7 ?
C29 H29A^a O29 3_666 0.99 2.32 3.252(12) 157.7 ?
C39 H39A O28 3_666 0.99 2.41 3.369(12) 162.4 ?
C42 H42B O18 1_565 0.99 2.37 3.284(11) 152.9 ?
C43 H43A O26 . 0.98 2.36 2.992(12) 121.3 ?
C44 H44A O26 . 0.98 2.38 2.999(13) 120.7 ?
C44 H44B O11 1_565 0.98 2.55 3.451(12) 153.7 ?
C44 H44B O22 1_565 0.98 2.52 3.043(10) 113.5 ?
C45 H45B O9 1_565 0.98 2.44 3.364(10) 156.7 ?
C47 H47A O11 . 0.99 2.54 3.504(12) 164.6 ?
C47 H47A O22 . 0.99 2.41 3.108(10) 127.2 ?
C48 H48A O32 1_565 0.98 2.48 3.249(12) 135.2 ?
C48 H48B O3 . 0.98 2.54 3.471(11) 158.7 ?
C48 H48C O7 1_565 0.98 2.48 3.168(11) 126.9 ?
C49 H49B O27 . 0.98 2.36 3.008(11) 123.1 ?
C50 H50A O16 1_665 0.98 2.59 3.420(12) 143.1 ?
C50 H50B O27 . 0.98 2.44 3.052(11) 120.0 ?
C52 H52B O14 1_655 0.99 2.32 3.261(10) 157.4 ?
C52 H52B O17 1_655 0.99 2.45 3.225(10) 134.5 ?
C53 H53C O30 . 0.98 2.33 3.007(12) 125.4 ?
C54 H54A O30 . 0.98 2.45 3.064(14) 120.2 ?
C54 H54B O18 1_645 0.98 2.60 3.206(13) 120.1 ?
C55 H55B O5 1_645 0.98 2.37 3.014(12) 122.7 ?
C55 H55C O2 1_655 0.98 2.47 3.427(14) 164.9 ?
C57 H57A O21 1_545 0.99 2.42 3.260(10) 142.6 ?
C58 H58A O16 1_645 0.98 2.31 3.278(10) 169.7 ?
C58 H58C O24 1_545 0.98 2.46 3.412(11) 164.3 ?
C59 H59A O31 . 0.98 2.42 3.024(11) 119.7 ?
C60 H60B O14 1_645 0.98 2.49 3.439(11) 162.1 ?
C60 H60B O17 1_645 0.98 2.43 3.041(10) 120.1 ?
C60 H60C O31 . 0.98 2.30 2.955(10) 123.3 ?


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2289768'
loop_
_audit_author_name
_audit_author_address
'Pierre Thuery'
;CEA Saclay
France
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H32 N2 O24 U4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1804.73

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6695(4)
_cell_length_b                   12.5806(5)
_cell_length_c                   14.2442(4)
_cell_angle_alpha                87.1650(13)
_cell_angle_beta                 88.3831(12)
_cell_angle_gamma                84.6902(15)
_cell_volume                     2079.07(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9650
_cell_measurement_theta_min      2.2797
_cell_measurement_theta_max      33.1833
_cell_measurement_temperature    100(2)

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            'translucent light yellow-orange'
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.064
_exptl_crystal_density_diffrn    2.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620

_exptl_absorpt_coefficient_mu    15.625
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.41

_diffrn_reflns_number            93483
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             7902
_reflns_number_gt                7573
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0526
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_number_reflns         7902
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0045P)²+17.9256P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.093
_refine_diff_density_min         -2.435
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.77807(2) 0.48548(2) 0.59534(2) 0.01634(5) Uani d . . . 1 . .
U U2 0.51035(2) 0.64456(2) 0.49256(2) 0.01625(5) Uani d . . . 1 . .
U U3 0.27104(2) 0.10151(2) -0.06196(2) 0.01837(5) Uani d . . . 1 . .
U U4 0.02722(2) 0.04327(2) 0.11759(2) 0.02016(5) Uani d . . . 1 . .
O O1 0.8568(3) 0.4691(3) 0.4875(3) 0.0263(9) Uani d . . . 1 . .
O O2 0.7092(3) 0.5028(3) 0.7074(3) 0.0227(8) Uani d . . . 1 . .
O O3 0.5531(3) 0.6444(3) 0.3709(3) 0.0247(8) Uani d . . . 1 . .
O O4 0.4672(3) 0.6579(3) 0.6129(3) 0.0251(8) Uani d . . . 1 . .
O O5 0.1996(3) 0.2254(3) -0.1028(3) 0.0257(9) Uani d . . . 1 . .
O O6 0.3498(4) -0.0184(3) -0.0209(4) 0.0412(12) Uani d . . . 1 . .
O O7 -0.0411(4) 0.1744(3) 0.0933(3) 0.0295(9) Uani d . . . 1 . .
O O8 0.1002(3) -0.0836(3) 0.1512(3) 0.0242(8) Uani d . . . 1 . .
O O9 0.9549(3) 0.4155(3) 0.6800(3) 0.0215(8) Uani d . . . 1 . .
O O10 0.9314(3) 0.5905(3) 0.6540(3) 0.0226(8) Uani d . . . 1 . .
O O11 0.7141(3) 0.6619(3) 0.5431(3) 0.0266(9) Uani d . . . 1 . .
O O12 0.6178(3) 0.8136(3) 0.5046(3) 0.0235(8) Uani d . . . 1 . .
O O13 1.2343(4) 0.6980(3) 0.3876(3) 0.0279(9) Uani d . . . 1 . .
O O14 1.3633(3) 0.7841(3) 0.4559(3) 0.0279(9) Uani d . . . 1 . .
O O15 1.0578(5) 0.8429(6) 0.5423(3) 0.0632(18) Uani d . . . 1 . .
O O16 0.6089(3) 0.4811(3) 0.5267(3) 0.0204(8) Uani d . . . 1 . .
O O17 0.4443(3) 0.1602(4) -0.1479(3) 0.0282(9) Uani d . . . 1 . .
O O18 0.4235(3) 0.2004(3) 0.0005(3) 0.0248(9) Uani d . . . 1 . .
O O19 0.2129(4) 0.1345(4) 0.0966(3) 0.0307(10) Uani d . . . 1 . .
O O20 0.1490(4) 0.1151(4) 0.2411(3) 0.0307(10) Uani d . . . 1 . .
O O21 0.7381(4) -0.0317(5) 0.2085(4) 0.0487(14) Uani d . . . 1 . .
O O22 0.8939(4) 0.0362(4) 0.2454(3) 0.0391(11) Uani d . . . 1 . .
O O23 0.5786(3) 0.1886(3) 0.2280(3) 0.0279(9) Uani d . . . 1 . .
O O24 0.1005(3) 0.0331(3) -0.0341(3) 0.0239(8) Uani d . . . 1 . .
N N1 1.3308(4) 0.5232(4) 0.7738(3) 0.0200(9) Uani d . . . 1 . .
N N2 0.8171(4) 0.2972(3) -0.0896(3) 0.0185(9) Uani d . . . 1 . .
C C1 0.9907(5) 0.5079(4) 0.6820(4) 0.0205(11) Uani d . . . 1 . .
C C2 1.1098(5) 0.5150(4) 0.7180(4) 0.0194(11) Uani d . . . 1 . .
C C3 1.1768(5) 0.4216(5) 0.7445(4) 0.0201(11) Uani d . . . 1 . .
H H3 1.145899 0.354415 0.743828 0.024000 Uiso calc U . R 1 . .
C C4 1.2876(5) 0.4276(5) 0.7714(4) 0.0208(11) Uani d . . . 1 . .
H H4 1.334265 0.364057 0.788542 0.025000 Uiso calc U . R 1 . .
C C5 1.2666(5) 0.6154(5) 0.7511(4) 0.0225(11) Uani d . . . 1 . .
H H5 1.298390 0.681882 0.754799 0.027000 Uiso calc U . R 1 . .
C C6 1.1547(5) 0.6130(5) 0.7226(4) 0.0216(11) Uani d . . . 1 . .
H H6 1.109177 0.677494 0.706250 0.026000 Uiso calc U . R 1 . .
C C7 1.4529(5) 0.5262(5) 0.7993(4) 0.0234(12) Uani d . . . 1 . .
H H7A 1.479454 0.595423 0.775974 0.028000 Uiso calc U . R 1 . .
H H7B 1.500242 0.468845 0.767239 0.028000 Uiso calc U . R 1 . .
C C8 1.4723(5) 0.5124(4) 0.9045(4) 0.0171(10) Uani d . . . 1 . .
C C9 1.5778(5) 0.5398(4) 0.9356(4) 0.0189(11) Uani d . . . 1 . .
H H9 1.631685 0.566900 0.891455 0.023000 Uiso calc U . R 1 . .
C C10 1.6052(5) 0.5279(4) 1.0302(4) 0.0199(11) Uani d . . . 1 . .
H H10 1.676996 0.547355 1.050218 0.024000 Uiso calc U . R 1 . .
C C11 0.7110(5) 0.7635(4) 0.5287(4) 0.0201(11) Uani d . . . 1 . .
C C12 0.8207(5) 0.8153(4) 0.5390(4) 0.0227(11) Uani d . . . 1 . .
H H12A 0.858467 0.787302 0.597734 0.027000 Uiso calc U . R 1 . .
H H12B 0.802990 0.893415 0.543255 0.027000 Uiso calc U . R 1 . .
C C13 0.9013(5) 0.7930(5) 0.4562(4) 0.0287(13) Uani d . . . 1 . .
H H13A 0.864733 0.824636 0.398136 0.034000 Uiso calc U . R 1 . .
H H13B 0.914481 0.714832 0.449776 0.034000 Uiso calc U . R 1 . .
C C14 1.0161(5) 0.8382(5) 0.4664(4) 0.0306(13) Uani d . . . 1 . .
C C15 1.0745(5) 0.8758(5) 0.3771(4) 0.0281(13) Uani d . . . 1 . .
H H15A 1.035889 0.945908 0.355740 0.034000 Uiso calc U . R 1 . .
H H15B 1.065146 0.824665 0.327867 0.034000 Uiso calc U . R 1 . .
C C16 1.2018(5) 0.8870(4) 0.3875(4) 0.0221(11) Uani d . . . 1 . .
H H16A 1.233016 0.916909 0.327537 0.027000 Uiso calc U . R 1 . .
H H16B 1.211141 0.938415 0.436556 0.027000 Uiso calc U . R 1 . .
C C17 1.2713(5) 0.7828(4) 0.4134(4) 0.0184(11) Uani d . . . 1 . .
C C18 0.4814(5) 0.1978(4) -0.0751(4) 0.0203(11) Uani d . . . 1 . .
C C19 0.5973(4) 0.2401(4) -0.0804(4) 0.0184(11) Uani d . . . 1 . .
C C20 0.6545(5) 0.2550(4) 0.0016(4) 0.0194(11) Uani d . . . 1 . .
H H20 0.617794 0.244753 0.061336 0.023000 Uiso calc U . R 1 . .
C C21 0.7649(5) 0.2847(4) -0.0051(4) 0.0200(11) Uani d . . . 1 . .
H H21 0.804524 0.296340 0.050318 0.024000 Uiso calc U . R 1 . .
C C22 0.7624(5) 0.2866(4) -0.1691(4) 0.0201(11) Uani d . . . 1 . .
H H22 0.800555 0.298441 -0.227957 0.024000 Uiso calc U . R 1 . .
C C23 0.6512(5) 0.2588(4) -0.1664(4) 0.0205(11) Uani d . . . 1 . .
H H23 0.611830 0.252440 -0.223056 0.025000 Uiso calc U . R 1 . .
C C24 0.9436(4) 0.3134(4) -0.0951(4) 0.0194(11) Uani d . . . 1 . .
H H24A 0.987878 0.249252 -0.067138 0.023000 Uiso calc U . R 1 . .
H H24B 0.968263 0.321689 -0.161889 0.023000 Uiso calc U . R 1 . .
C C25 0.9706(5) 0.4101(4) -0.0445(4) 0.0197(11) Uani d . . . 1 . .
C C26 1.0505(4) 0.3989(4) 0.0271(4) 0.0204(11) Uani d . . . 1 . .
H H26 1.085262 0.330058 0.045640 0.025000 Uiso calc U . R 1 . .
C C27 1.0794(5) 0.4887(4) 0.0715(4) 0.0211(11) Uani d . . . 1 . .
H H27 1.133524 0.480728 0.120545 0.025000 Uiso calc U . R 1 . .
C C28 0.2267(5) 0.1424(5) 0.1847(4) 0.0238(12) Uani d . . . 1 . .
C C29 0.3365(5) 0.1818(5) 0.2171(4) 0.0258(12) Uani d . . . 1 . .
H H29A 0.318263 0.234937 0.265594 0.031000 Uiso calc U . R 1 . .
H H29B 0.375964 0.217254 0.163421 0.031000 Uiso calc U . R 1 . .
C C30 0.4165(5) 0.0881(5) 0.2581(4) 0.0276(13) Uani d . . . 1 . .
H H30A 0.382791 0.061996 0.318512 0.033000 Uiso calc U . R 1 . .
H H30B 0.420907 0.028869 0.214456 0.033000 Uiso calc U . R 1 . .
C C31 0.5372(5) 0.1176(5) 0.2744(4) 0.0245(12) Uani d . . . 1 . .
C C32 0.6017(5) 0.0527(5) 0.3506(4) 0.0270(12) Uani d . . . 1 . .
H H32A 0.588558 -0.023425 0.345550 0.032000 Uiso calc U . R 1 . .
H H32B 0.569906 0.075358 0.412412 0.032000 Uiso calc U . R 1 . .
C C33 0.7307(5) 0.0626(5) 0.3476(4) 0.0263(12) Uani d . . . 1 . .
H H33A 0.743907 0.138814 0.351420 0.032000 Uiso calc U . R 1 . .
H H33B 0.765177 0.023419 0.403432 0.032000 Uiso calc U . R 1 . .
C C34 0.7908(5) 0.0204(5) 0.2611(4) 0.0233(12) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O1 . 1.778(4) ?
U1 O2 . 1.781(4) ?
U1 O16 . 2.234(4) ?
U1 O13 2_766 2.327(4) ?
U1 O11 . 2.366(4) ?
U1 O9 . 2.487(4) ?
U1 O10 . 2.505(4) ?
U1 U2 . 3.8367(3) ?
U2 O4 . 1.785(4) ?
U2 O3 . 1.790(4) ?
U2 O16 2_666 2.232(4) ?
U2 O16 . 2.298(4) ?
U2 O14 1_455 2.388(4) ?
U2 O11 . 2.535(4) ?
U2 O12 . 2.582(4) ?
U2 U2 2_666 3.6629(4) ?
U3 O6 . 1.774(4) ?
U3 O5 . 1.778(4) ?
U3 O24 . 2.258(4) ?
U3 O21 2_655 2.313(5) ?
U3 O19 . 2.385(4) ?
U3 O18 . 2.473(4) ?
U3 O17 . 2.485(4) ?
U3 U4 . 3.8682(3) ?
U4 O7 . 1.787(4) ?
U4 O8 . 1.789(4) ?
U4 O24 2 2.244(4) ?
U4 O24 . 2.306(4) ?
U4 O22 1_455 2.365(4) ?
U4 O20 . 2.543(4) ?
U4 O19 . 2.548(4) ?
U4 U4 2 3.6632(4) ?
O9 C1 . 1.273(7) ?
O10 C1 . 1.249(7) ?
O11 C11 . 1.282(7) ?
O12 C11 . 1.253(7) ?
O13 C17 . 1.262(7) ?
O14 C17 . 1.249(7) ?
O15 C14 . 1.205(8) ?
O17 C18 . 1.265(7) ?
O18 C18 . 1.256(7) ?
O19 C28 . 1.279(7) ?
O20 C28 . 1.254(7) ?
O21 C34 . 1.232(7) ?
O22 C34 . 1.250(7) ?
O23 C31 . 1.213(7) ?
N1 C4 . 1.349(7) ?
N1 C5 . 1.351(7) ?
N1 C7 . 1.484(7) ?
N2 C22 . 1.333(7) ?
N2 C21 . 1.343(7) ?
N2 C24 . 1.508(6) ?
C1 C2 . 1.508(7) ?
C2 C6 . 1.389(8) ?
C2 C3 . 1.391(8) ?
C3 C4 . 1.369(8) ?
C3 H3 . 0.950000 ?
C4 H4 . 0.950000 ?
C5 C6 . 1.382(8) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 C8 . 1.521(7) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C10 2_867 1.389(7) ?
C8 C9 . 1.399(7) ?
C9 C10 . 1.391(7) ?
C9 H9 . 0.950000 ?
C10 H10 . 0.950000 ?
C11 C12 . 1.504(7) ?
C12 C13 . 1.508(8) ?
C12 H12A . 0.990000 ?
C12 H12B . 0.990000 ?
C13 C14 . 1.516(8) ?
C13 H13A . 0.990000 ?
C13 H13B . 0.990000 ?
C14 C15 . 1.502(8) ?
C15 C16 . 1.518(8) ?
C15 H15A . 0.990000 ?
C15 H15B . 0.990000 ?
C16 C17 . 1.511(7) ?
C16 H16A . 0.990000 ?
C16 H16B . 0.990000 ?
C18 C19 . 1.497(7) ?
C19 C23 . 1.380(8) ?
C19 C20 . 1.391(7) ?
C20 C21 . 1.374(8) ?
C20 H20 . 0.950000 ?
C21 H21 . 0.950000 ?
C22 C23 . 1.374(8) ?
C22 H22 . 0.950000 ?
C23 H23 . 0.950000 ?
C24 C25 . 1.506(7) ?
C24 H24A . 0.990000 ?
C24 H24B . 0.990000 ?
C25 C27 2_765 1.391(8) ?
C25 C26 . 1.395(8) ?
C26 C27 . 1.394(8) ?
C26 H26 . 0.950000 ?
C27 H27 . 0.950000 ?
C28 C29 . 1.509(8) ?
C29 C30 . 1.536(8) ?
C29 H29A . 0.990000 ?
C29 H29B . 0.990000 ?
C30 C31 . 1.517(8) ?
C30 H30A . 0.990000 ?
C30 H30B . 0.990000 ?
C31 C32 . 1.503(8) ?
C32 C33 . 1.521(8) ?
C32 H32A . 0.990000 ?
C32 H32B . 0.990000 ?
C33 C34 . 1.496(8) ?
C33 H33A . 0.990000 ?
C33 H33B . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 U1 O2 . . 175.73(18) ?
O1 U1 O16 . . 92.79(16) ?
O2 U1 O16 . . 91.47(16) ?
O1 U1 O13 . 2_766 90.53(18) ?
O2 U1 O13 . 2_766 90.30(17) ?
O16 U1 O13 . 2_766 82.26(14) ?
O1 U1 O11 . . 89.26(17) ?
O2 U1 O11 . . 91.82(17) ?
O16 U1 O11 . . 71.99(13) ?
O13 U1 O11 2_766 . 154.21(14) ?
O1 U1 O9 . . 88.61(16) ?
O2 U1 O9 . . 87.54(15) ?
O16 U1 O9 . . 157.63(13) ?
O13 U1 O9 2_766 . 75.41(13) ?
O11 U1 O9 . . 130.37(13) ?
O1 U1 O10 . . 89.97(16) ?
O2 U1 O10 . . 86.21(15) ?
O16 U1 O10 . . 149.75(13) ?
O13 U1 O10 2_766 . 127.86(13) ?
O11 U1 O10 . . 77.93(12) ?
O9 U1 O10 . . 52.49(12) ?
O4 U2 O3 . . 174.69(18) ?
O4 U2 O16 . 2_666 92.63(16) ?
O3 U2 O16 . 2_666 91.28(16) ?
O4 U2 O16 . . 91.36(16) ?
O3 U2 O16 . . 93.25(16) ?
O16 U2 O16 2_666 . 72.11(15) ?
O4 U2 O14 . 1_455 86.99(17) ?
O3 U2 O14 . 1_455 89.30(17) ?
O16 U2 O14 2_666 1_455 91.80(13) ?
O16 U2 O14 . 1_455 163.74(13) ?
O4 U2 O11 . . 87.08(16) ?
O3 U2 O11 . . 92.23(16) ?
O16 U2 O11 2_666 . 139.96(13) ?
O16 U2 O11 . . 67.88(13) ?
O14 U2 O11 1_455 . 128.10(13) ?
O4 U2 O12 . . 87.78(16) ?
O3 U2 O12 . . 87.73(15) ?
O16 U2 O12 2_666 . 169.68(12) ?
O16 U2 O12 . . 118.20(12) ?
O14 U2 O12 1_455 . 77.92(13) ?
O11 U2 O12 . . 50.36(12) ?
O6 U3 O5 . . 176.68(19) ?
O6 U3 O24 . . 92.46(18) ?
O5 U3 O24 . . 90.77(16) ?
O6 U3 O21 . 2_655 89.7(2) ?
O5 U3 O21 . 2_655 91.4(2) ?
O24 U3 O21 . 2_655 84.54(15) ?
O6 U3 O19 . . 88.8(2) ?
O5 U3 O19 . . 91.52(18) ?
O24 U3 O19 . . 72.22(14) ?
O21 U3 O19 2_655 . 156.62(15) ?
O6 U3 O18 . . 87.93(18) ?
O5 U3 O18 . . 88.95(16) ?
O24 U3 O18 . . 146.82(13) ?
O21 U3 O18 2_655 . 128.64(14) ?
O19 U3 O18 . . 74.62(13) ?
O6 U3 O17 . . 90.99(18) ?
O5 U3 O17 . . 86.22(16) ?
O24 U3 O17 . . 160.30(13) ?
O21 U3 O17 2_655 . 76.09(15) ?
O19 U3 O17 . . 127.27(13) ?
O18 U3 O17 . . 52.68(13) ?
O7 U4 O8 . . 174.94(19) ?
O7 U4 O24 . 2 92.58(17) ?
O8 U4 O24 . 2 91.96(16) ?
O7 U4 O24 . . 91.93(17) ?
O8 U4 O24 . . 91.53(16) ?
O24 U4 O24 2 . 72.79(15) ?
O7 U4 O22 . 1_455 85.13(19) ?
O8 U4 O22 . 1_455 92.89(18) ?
O24 U4 O22 2 1_455 86.95(15) ?
O24 U4 O22 . 1_455 159.40(14) ?
O7 U4 O20 . . 90.34(17) ?
O8 U4 O20 . . 84.77(16) ?
O24 U4 O20 2 . 168.27(13) ?
O24 U4 O20 . . 118.48(13) ?
O22 U4 O20 1_455 . 81.98(14) ?
O7 U4 O19 . . 84.26(17) ?
O8 U4 O19 . . 93.60(16) ?
O24 U4 O19 2 . 140.96(13) ?
O24 U4 O19 . . 68.46(13) ?
O22 U4 O19 1_455 . 131.22(15) ?
O20 U4 O19 . . 50.67(13) ?
C1 O9 U1 . . 92.6(3) ?
C1 O10 U1 . . 92.4(3) ?
C11 O11 U1 . . 160.4(4) ?
C11 O11 U2 . . 96.2(3) ?
U1 O11 U2 . . 102.99(14) ?
C11 O12 U2 . . 94.8(3) ?
C17 O13 U1 . 2_766 151.1(4) ?
C17 O14 U2 . 1_655 130.9(4) ?
U2 O16 U1 2_666 . 135.06(17) ?
U2 O16 U2 2_666 . 107.89(15) ?
U1 O16 U2 . . 115.65(16) ?
C18 O17 U3 . . 92.3(3) ?
C18 O18 U3 . . 93.2(3) ?
C28 O19 U3 . . 156.1(4) ?
C28 O19 U4 . . 94.8(3) ?
U3 O19 U4 . . 103.24(15) ?
C28 O20 U4 . . 95.6(3) ?
C34 O21 U3 . 2_655 147.3(4) ?
C34 O22 U4 . 1_655 139.4(4) ?
U4 O24 U3 2 . 136.89(18) ?
U4 O24 U4 2 . 107.21(15) ?
U3 O24 U4 . . 115.89(16) ?
C4 N1 C5 . . 121.6(5) ?
C4 N1 C7 . . 118.8(5) ?
C5 N1 C7 . . 119.6(5) ?
C22 N2 C21 . . 121.6(5) ?
C22 N2 C24 . . 118.8(4) ?
C21 N2 C24 . . 119.4(4) ?
O10 C1 O9 . . 122.2(5) ?
O10 C1 C2 . . 120.2(5) ?
O9 C1 C2 . . 117.6(5) ?
C6 C2 C3 . . 119.7(5) ?
C6 C2 C1 . . 121.0(5) ?
C3 C2 C1 . . 119.3(5) ?
C4 C3 C2 . . 119.4(5) ?
C4 C3 H3 . . 120.300000 ?
C2 C3 H3 . . 120.300000 ?
N1 C4 C3 . . 120.3(5) ?
N1 C4 H4 . . 119.800000 ?
C3 C4 H4 . . 119.800000 ?
N1 C5 C6 . . 120.0(5) ?
N1 C5 H5 . . 120.000000 ?
C6 C5 H5 . . 120.000000 ?
C5 C6 C2 . . 119.0(5) ?
C5 C6 H6 . . 120.500000 ?
C2 C6 H6 . . 120.500000 ?
N1 C7 C8 . . 113.5(4) ?
N1 C7 H7A . . 108.900000 ?
C8 C7 H7A . . 108.900000 ?
N1 C7 H7B . . 108.900000 ?
C8 C7 H7B . . 108.900000 ?
H7A C7 H7B . . 107.700000 ?
C10 C8 C9 2_867 . 118.8(5) ?
C10 C8 C7 2_867 . 124.7(5) ?
C9 C8 C7 . . 116.4(5) ?
C10 C9 C8 . . 121.0(5) ?
C10 C9 H9 . . 119.500000 ?
C8 C9 H9 . . 119.500000 ?
C8 C10 C9 2_867 . 120.2(5) ?
C8 C10 H10 2_867 . 119.900000 ?
C9 C10 H10 . . 119.900000 ?
O12 C11 O11 . . 118.4(5) ?
O12 C11 C12 . . 123.7(5) ?
O11 C11 C12 . . 117.9(5) ?
C11 C12 C13 . . 110.5(5) ?
C11 C12 H12A . . 109.600000 ?
C13 C12 H12A . . 109.600000 ?
C11 C12 H12B . . 109.600000 ?
C13 C12 H12B . . 109.600000 ?
H12A C12 H12B . . 108.100000 ?
C12 C13 C14 . . 112.3(5) ?
C12 C13 H13A . . 109.100000 ?
C14 C13 H13A . . 109.100000 ?
C12 C13 H13B . . 109.100000 ?
C14 C13 H13B . . 109.100000 ?
H13A C13 H13B . . 107.900000 ?
O15 C14 C15 . . 122.2(6) ?
O15 C14 C13 . . 121.3(6) ?
C15 C14 C13 . . 116.5(5) ?
C14 C15 C16 . . 113.5(5) ?
C14 C15 H15A . . 108.900000 ?
C16 C15 H15A . . 108.900000 ?
C14 C15 H15B . . 108.900000 ?
C16 C15 H15B . . 108.900000 ?
H15A C15 H15B . . 107.700000 ?
C17 C16 C15 . . 113.6(5) ?
C17 C16 H16A . . 108.900000 ?
C15 C16 H16A . . 108.900000 ?
C17 C16 H16B . . 108.900000 ?
C15 C16 H16B . . 108.900000 ?
H16A C16 H16B . . 107.700000 ?
O14 C17 O13 . . 123.0(5) ?
O14 C17 C16 . . 119.5(5) ?
O13 C17 C16 . . 117.4(5) ?
O18 C18 O17 . . 121.6(5) ?
O18 C18 C19 . . 119.9(5) ?
O17 C18 C19 . . 118.5(5) ?
C23 C19 C20 . . 119.4(5) ?
C23 C19 C18 . . 120.5(5) ?
C20 C19 C18 . . 120.0(5) ?
C21 C20 C19 . . 118.9(5) ?
C21 C20 H20 . . 120.500000 ?
C19 C20 H20 . . 120.500000 ?
N2 C21 C20 . . 120.3(5) ?
N2 C21 H21 . . 119.900000 ?
C20 C21 H21 . . 119.900000 ?
N2 C22 C23 . . 120.4(5) ?
N2 C22 H22 . . 119.800000 ?
C23 C22 H22 . . 119.800000 ?
C22 C23 C19 . . 119.2(5) ?
C22 C23 H23 . . 120.400000 ?
C19 C23 H23 . . 120.400000 ?
C25 C24 N2 . . 112.3(4) ?
C25 C24 H24A . . 109.100000 ?
N2 C24 H24A . . 109.100000 ?
C25 C24 H24B . . 109.100000 ?
N2 C24 H24B . . 109.100000 ?
H24A C24 H24B . . 107.900000 ?
C27 C25 C26 2_765 . 119.6(5) ?
C27 C25 C24 2_765 . 120.6(5) ?
C26 C25 C24 . . 119.7(5) ?
C27 C26 C25 . . 120.0(5) ?
C27 C26 H26 . . 120.000000 ?
C25 C26 H26 . . 120.000000 ?
C25 C27 C26 2_765 . 120.4(5) ?
C25 C27 H27 2_765 . 119.800000 ?
C26 C27 H27 . . 119.800000 ?
O20 C28 O19 . . 118.6(5) ?
O20 C28 C29 . . 122.4(5) ?
O19 C28 C29 . . 119.0(5) ?
C28 C29 C30 . . 110.3(5) ?
C28 C29 H29A . . 109.600000 ?
C30 C29 H29A . . 109.600000 ?
C28 C29 H29B . . 109.600000 ?
C30 C29 H29B . . 109.600000 ?
H29A C29 H29B . . 108.100000 ?
C31 C30 C29 . . 113.2(5) ?
C31 C30 H30A . . 108.900000 ?
C29 C30 H30A . . 108.900000 ?
C31 C30 H30B . . 108.900000 ?
C29 C30 H30B . . 108.900000 ?
H30A C30 H30B . . 107.800000 ?
O23 C31 C32 . . 122.6(5) ?
O23 C31 C30 . . 121.7(5) ?
C32 C31 C30 . . 115.7(5) ?
C31 C32 C33 . . 114.1(5) ?
C31 C32 H32A . . 108.700000 ?
C33 C32 H32A . . 108.700000 ?
C31 C32 H32B . . 108.700000 ?
C33 C32 H32B . . 108.700000 ?
H32A C32 H32B . . 107.600000 ?
C34 C33 C32 . . 113.8(5) ?
C34 C33 H33A . . 108.800000 ?
C32 C33 H33A . . 108.800000 ?
C34 C33 H33B . . 108.800000 ?
C32 C33 H33B . . 108.800000 ?
H33A C33 H33B . . 107.700000 ?
O21 C34 O22 . . 121.8(6) ?
O21 C34 C33 . . 118.9(5) ?
O22 C34 C33 . . 119.3(5) ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2289767'
loop_
_audit_author_name
_audit_author_address
'Pierre Thuery'
;CEA Saclay
France
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_3                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.80 Report
RESPONSE: See comment to the following alert.
;
_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From U1              3.15 eA-3  
RESPONSE: Although a crystal as small as possible has been used, some
residual electronic density is located near the U atom, probably as a 
result of imperfect absorption corrections.
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 N2 O16 U2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1216.63

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7035(6)
_cell_length_b                   9.7140(6)
_cell_length_c                   10.6933(7)
_cell_angle_alpha                79.359(4)
_cell_angle_beta                 75.201(3)
_cell_angle_gamma                71.662(3)
_cell_volume                     919.03(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      2.2623
_cell_measurement_theta_max      30.5304
_cell_measurement_temperature    100(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.042
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             566

_exptl_absorpt_coefficient_mu    8.878
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.41

_diffrn_reflns_number            22763
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
Some voids in the structure indicate the presence of unresolved
solvent molecules whose contribution to the structure factors 
was removed with SQUEEZE.
;

_reflns_number_total             3482
_reflns_number_gt                3277
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0769
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_number_reflns         3482
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.448
_refine_diff_density_min         -0.718
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.30053(2) 0.40110(2) 0.44632(2) 0.02997(9) Uani d . . . 1 . .
O O1 0.3595(4) 0.5155(4) 0.3052(4) 0.0354(8) Uani d . . . 1 . .
O O2 0.2464(4) 0.2883(4) 0.5894(4) 0.0339(8) Uani d . . . 1 . .
O O3 0.4078(4) 0.1935(4) 0.3280(4) 0.0361(8) Uani d . . . 1 . .
O O4 0.5300(7) 0.2702(5) 0.1328(5) 0.0655(15) Uani d . . . 1 . .
O O5 -0.1159(4) 0.6427(4) 0.6354(4) 0.0348(8) Uani d . . . 1 . .
O O6 0.0938(4) 0.6069(4) 0.4829(4) 0.0338(8) Uani d . . . 1 . .
O O7 0.3240(4) 0.5416(4) 0.5972(4) 0.0321(8) Uani d . . . 1 . .
O O8 0.4477(4) 0.7081(4) 0.5283(4) 0.0345(8) Uani d . . . 1 . .
N N1 0.6287(5) -0.2596(5) 0.1176(5) 0.0385(10) Uani d . . . 1 . .
C C1 0.4893(7) 0.1775(6) 0.2150(6) 0.0392(12) Uani d . . . 1 . .
C C2 0.5405(6) 0.0203(5) 0.1811(5) 0.0323(11) Uani d . . . 1 . .
C C3 0.4841(6) -0.0857(6) 0.2630(5) 0.0351(11) Uani d . . . 1 . .
H H3 0.415007 -0.062432 0.342119 0.042000 Uiso calc U . R 1 . .
C C4 0.5295(6) -0.2269(6) 0.2285(6) 0.0370(12) Uani d . . . 1 . .
H H4 0.490227 -0.300331 0.283683 0.044000 Uiso calc U . R 1 . .
C C5 0.6883(7) -0.1582(6) 0.0379(6) 0.0434(13) Uani d . . . 1 . .
H H5 0.760487 -0.184539 -0.039001 0.052000 Uiso calc U . R 1 . .
C C6 0.6449(7) -0.0173(6) 0.0678(6) 0.0414(13) Uani d . . . 1 . .
H H6 0.685953 0.054222 0.011257 0.050000 Uiso calc U . R 1 . .
C C7 0.6799(7) -0.4139(6) 0.0819(6) 0.0420(13) Uani d . . . 1 . .
H H7A 0.647162 -0.480517 0.157631 0.050000 Uiso calc U . R 1 . .
H H7B 0.635315 -0.418659 0.009754 0.050000 Uiso calc U . R 1 . .
C C8 0.8456(7) -0.4606(6) 0.0411(5) 0.0396(12) Uani d . . . 1 . .
C C9 0.9340(7) -0.4584(7) 0.1227(6) 0.0488(15) Uani d . . . 1 . .
H H9 0.889284 -0.431468 0.207911 0.059000 Uiso calc U . R 1 . .
C C10 1.0877(7) -0.4951(7) 0.0819(6) 0.0501(15) Uani d . . . 1 . .
H H10 1.147156 -0.489901 0.138057 0.060000 Uiso calc U . R 1 . .
C C11 0.0452(6) 0.7833(6) 0.6271(5) 0.0323(11) Uani d . . . 1 . .
C C12 0.1901(6) 0.7932(6) 0.6122(5) 0.0326(11) Uani d . . . 1 . .
C C13 0.2080(6) 0.9223(6) 0.6395(5) 0.0347(11) Uani d . . . 1 . .
H H13 0.305188 0.932364 0.625461 0.042000 Uiso calc U . R 1 . .
C C14 0.0870(6) 1.0349(6) 0.6864(6) 0.0372(12) Uani d . . . 1 . .
H H14 0.101447 1.119766 0.706835 0.045000 Uiso calc U . R 1 . .
C C15 -0.0558(6) 1.0227(6) 0.7033(6) 0.0382(12) Uani d . . . 1 . .
H H15 -0.139416 1.099111 0.735888 0.046000 Uiso calc U . R 1 . .
C C16 -0.0757(6) 0.8997(6) 0.6726(6) 0.0360(11) Uani d . . . 1 . .
H H16 -0.173736 0.893475 0.682473 0.043000 Uiso calc U . R 1 . .
C C17 0.0073(6) 0.6664(5) 0.5797(5) 0.0333(11) Uani d . . . 1 . .
C C18 0.3291(6) 0.6727(6) 0.5747(5) 0.0306(10) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O2 . 1.775(4) ?
U1 O1 . 1.783(4) ?
U1 O6 . 2.354(4) ?
U1 O5 2_566 2.360(4) ?
U1 O3 . 2.387(3) ?
U1 O7 . 2.390(4) ?
U1 O8 2_666 2.402(4) ?
O3 C1 . 1.270(7) ?
O4 C1 . 1.222(7) ?
O5 C17 . 1.263(7) ?
O6 C17 . 1.258(7) ?
O7 C18 . 1.265(6) ?
O8 C18 . 1.259(6) ?
N1 C4 . 1.341(7) ?
N1 C5 . 1.352(8) ?
N1 C7 . 1.512(6) ?
C1 C2 . 1.532(7) ?
C2 C3 . 1.379(8) ?
C2 C6 . 1.390(8) ?
C3 C4 . 1.392(8) ?
C3 H3 . 0.950000 ?
C4 H4 . 0.950000 ?
C5 C6 . 1.372(8) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 C8 . 1.495(8) ?
C7 H7A . 0.990000 ?
C7 H7B . 0.990000 ?
C8 C9 . 1.377(9) ?
C8 C10 2_745 1.390(8) ?
C9 C10 . 1.390(9) ?
C9 H9 . 0.950000 ?
C10 H10 . 0.950000 ?
C11 C16 . 1.403(7) ?
C11 C12 . 1.406(7) ?
C11 C17 . 1.501(7) ?
C12 C13 . 1.409(7) ?
C12 C18 . 1.501(7) ?
C13 C14 . 1.385(8) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.390(8) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.377(7) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 U1 O1 . . 177.97(14) ?
O2 U1 O6 . . 97.26(15) ?
O1 U1 O6 . . 83.22(16) ?
O2 U1 O5 . 2_566 86.84(15) ?
O1 U1 O5 . 2_566 95.18(15) ?
O6 U1 O5 . 2_566 74.78(12) ?
O2 U1 O3 . . 90.49(15) ?
O1 U1 O3 . . 90.26(16) ?
O6 U1 O3 . . 144.05(13) ?
O5 U1 O3 2_566 . 70.65(12) ?
O2 U1 O7 . . 83.48(15) ?
O1 U1 O7 . . 94.89(15) ?
O6 U1 O7 . . 68.33(13) ?
O5 U1 O7 2_566 . 140.18(12) ?
O3 U1 O7 . . 147.60(13) ?
O2 U1 O8 . 2_666 87.43(15) ?
O1 U1 O8 . 2_666 91.04(16) ?
O6 U1 O8 . 2_666 144.11(12) ?
O5 U1 O8 2_566 2_666 141.10(12) ?
O3 U1 O8 . 2_666 70.96(12) ?
O7 U1 O8 . 2_666 76.97(12) ?
C1 O3 U1 . . 131.8(4) ?
C17 O5 U1 . 2_566 132.0(3) ?
C17 O6 U1 . . 136.9(3) ?
C18 O7 U1 . . 126.5(3) ?
C18 O8 U1 . 2_666 133.4(3) ?
C4 N1 C5 . . 121.4(5) ?
C4 N1 C7 . . 119.9(5) ?
C5 N1 C7 . . 118.7(5) ?
O4 C1 O3 . . 128.4(5) ?
O4 C1 C2 . . 117.7(5) ?
O3 C1 C2 . . 113.9(5) ?
C3 C2 C6 . . 119.3(5) ?
C3 C2 C1 . . 120.4(5) ?
C6 C2 C1 . . 120.3(5) ?
C2 C3 C4 . . 119.4(5) ?
C2 C3 H3 . . 120.300000 ?
C4 C3 H3 . . 120.300000 ?
N1 C4 C3 . . 120.1(5) ?
N1 C4 H4 . . 120.000000 ?
C3 C4 H4 . . 120.000000 ?
N1 C5 C6 . . 120.1(5) ?
N1 C5 H5 . . 119.900000 ?
C6 C5 H5 . . 119.900000 ?
C5 C6 C2 . . 119.7(5) ?
C5 C6 H6 . . 120.200000 ?
C2 C6 H6 . . 120.200000 ?
C8 C7 N1 . . 109.6(5) ?
C8 C7 H7A . . 109.800000 ?
N1 C7 H7A . . 109.800000 ?
C8 C7 H7B . . 109.800000 ?
N1 C7 H7B . . 109.800000 ?
H7A C7 H7B . . 108.200000 ?
C9 C8 C10 . 2_745 119.1(6) ?
C9 C8 C7 . . 121.1(5) ?
C10 C8 C7 2_745 . 119.7(6) ?
C8 C9 C10 . . 120.9(5) ?
C8 C9 H9 . . 119.600000 ?
C10 C9 H9 . . 119.600000 ?
C8 C10 C9 2_745 . 120.0(6) ?
C8 C10 H10 2_745 . 120.000000 ?
C9 C10 H10 . . 120.000000 ?
C16 C11 C12 . . 119.0(5) ?
C16 C11 C17 . . 115.7(5) ?
C12 C11 C17 . . 124.7(5) ?
C11 C12 C13 . . 118.4(5) ?
C11 C12 C18 . . 124.6(5) ?
C13 C12 C18 . . 116.9(4) ?
C14 C13 C12 . . 121.5(5) ?
C14 C13 H13 . . 119.200000 ?
C12 C13 H13 . . 119.200000 ?
C13 C14 C15 . . 119.5(5) ?
C13 C14 H14 . . 120.200000 ?
C15 C14 H14 . . 120.200000 ?
C16 C15 C14 . . 119.8(5) ?
C16 C15 H15 . . 120.100000 ?
C14 C15 H15 . . 120.100000 ?
C15 C16 C11 . . 121.7(5) ?
C15 C16 H16 . . 119.200000 ?
C11 C16 H16 . . 119.200000 ?
O6 C17 O5 . . 124.8(5) ?
O6 C17 C11 . . 118.4(5) ?
O5 C17 C11 . . 116.6(5) ?
O8 C18 O7 . . 123.2(5) ?
O8 C18 C12 . . 117.2(4) ?
O7 C18 C12 . . 119.5(4) ?


####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2289766'
loop_
_audit_author_name
_audit_author_address
'Pierre Thuery'
;CEA Saclay
France
;
_audit_update_record             
;
2023-08-21 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  O22      ..O28      .       2.69 Ang.  
RESPONSE: This contact is indicative of hydrogen bonding involving
a water molecule for which the H atoms were not found.
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H90 N8 O54 U5'
_chemical_formula_iupac          ?
_chemical_formula_weight         3121.66

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3984(3)
_cell_length_b                   11.4010(4)
_cell_length_c                   21.9898(9)
_cell_angle_alpha                88.8056(15)
_cell_angle_beta                 79.8563(13)
_cell_angle_gamma                60.8371(10)
_cell_volume                     2449.37(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.3221
_cell_measurement_theta_max      30.3387
_cell_measurement_temperature    100(2)

_exptl_crystal_description       platelet
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.044
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1470

_exptl_absorpt_coefficient_mu    8.341
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100(2)

_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms 70 W'
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector_area_resol_mean 7.41

_diffrn_reflns_number            117605
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
The H atoms bound to O24 and O25 were found and refined
with geometric restraints. The water molecules O27 and O28
were given occupancy parameters of 0.5 and their H atoms
were not found. Some voids in the structure indicate the
presence of other, unresolved solvent molecules whose 
contribution to the structure factors was removed with SQUEEZE.
The two aromatic rings of the central part of the zwitterionic 
ligand are rotationally disordered, and one complete diaromatic
model containing both positions has been refined with an
occupancy of 0.5.
Refined as a 2-component twin.
;

_reflns_number_total             9279
_reflns_number_gt                8406
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0515
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_refine_ls_number_reflns         9279
_refine_ls_number_parameters     676
_refine_ls_number_restraints     118
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0105P)²+9.9348P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.944
_refine_diff_density_min         -1.738
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1328)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U U1 0.45118(2) -0.02657(2) 0.88095(2) 0.01169(4) Uani d . . . 1 . .
U U2 0.54540(2) 0.47422(2) 0.69143(2) 0.01052(4) Uani d . . . 1 . .
U U3 1.000000 0.000000 0.500000 0.02495(7) Uani d . P S 1 . .
O O1 0.3812(3) 0.0039(3) 0.96106(15) 0.0199(7) Uani d . . . 1 . .
O O2 0.5201(3) -0.0563(3) 0.80030(15) 0.0205(7) Uani d . . . 1 . .
O O3 0.5410(3) 0.4855(3) 0.77194(16) 0.0232(7) Uani d . . . 1 . .
O O4 0.5482(3) 0.4605(3) 0.61077(15) 0.0185(7) Uani d . . . 1 . .
O O5 1.0060(4) 0.1215(4) 0.54547(17) 0.0370(9) Uani d . . . 1 . .
O O6 0.4791(3) 0.1710(3) 0.88548(16) 0.0208(7) Uani d . . . 1 . .
O O7 0.2808(3) 0.2115(3) 0.86735(17) 0.0236(8) Uani d . . . 1 . .
O O8 0.2377(3) 0.9987(3) 0.85927(16) 0.0191(7) Uani d . . . 1 . .
O O9 0.3872(3) 0.7956(3) 0.87769(15) 0.0171(7) Uani d . . . 1 . .
O O10 -0.3689(3) 0.7537(3) 0.90353(16) 0.0186(7) Uani d . . . 1 . .
O O11 -0.3157(3) 0.9149(3) 0.89539(14) 0.0147(6) Uani d . . . 1 . .
O O12 0.0886(7) 0.7585(5) 0.9998(2) 0.0765(18) Uani d . . . 1 . .
O O13 0.0952(6) 0.5728(5) 1.0089(2) 0.0695(16) Uani d . . . 1 . .
O O14 0.3627(3) 0.4091(3) 0.70863(18) 0.0260(8) Uani d . . . 1 . .
O O15 0.5746(3) 0.2465(3) 0.69698(15) 0.0146(6) Uani d . . . 1 . .
O O16 -0.2145(3) 0.2975(3) 0.68180(15) 0.0176(7) Uani d . . . 1 . .
O O17 -0.2532(3) 0.5017(3) 0.66613(19) 0.0296(9) Uani d . . . 1 . .
O O18 0.4796(3) -0.2849(3) 0.68256(15) 0.0149(6) Uani d . . . 1 . .
O O19 0.3151(3) -0.3338(3) 0.70615(16) 0.0200(7) Uani d . . . 1 . .
O O20 0.2540(4) 0.2149(5) 0.5741(2) 0.0582(14) Uani d U . . 1 . .
O O21 0.3580(6) 0.0019(5) 0.5779(2) 0.0605(14) Uani d . . . 1 . .
O O22 0.7669(4) 0.0634(4) 0.55717(16) 0.0336(9) Uani d . . . 1 . .
O O23 0.7764(3) 0.1771(4) 0.47678(16) 0.0293(8) Uani d . . . 1 . .
O O24 1.0161(4) 0.1235(4) 0.40871(18) 0.0458(11) Uani d . . D 1 . .
H H24A 1.058(6) 0.076(5) 0.3752(15) 0.069000 Uiso d U . D 1 . .
H H24B 0.952(5) 0.196(4) 0.400(3) 0.069000 Uiso d U . D 1 . .
O O25 0.7845(3) 0.0072(3) 0.69789(15) 0.0198(7) Uani d . . D 1 . .
H H25 0.713(3) 0.089(2) 0.696(2) 0.024000 Uiso d U . D 1 . .
O O26 0.9387(3) -0.0956(3) 0.75688(16) 0.0257(8) Uani d . . . 1 . .
O O27 0.1598(11) 0.6362(11) 0.6252(4) 0.065(3) Uani d U P . 0.5 . .
O O28 0.3520(16) 0.0816(15) 0.3956(7) 0.111(5) Uani d . P . 0.5 . .
N N1 0.0978(4) 0.6584(4) 0.9770(2) 0.0251(9) Uani d . . . 1 . .
N N2 0.2815(4) 0.1142(5) 0.6021(2) 0.0282(10) Uani d . . . 1 . .
N N4 0.7306(4) 0.2252(4) 0.89524(17) 0.0158(8) Uani d . . . 1 . .
C C1 0.1084(4) 0.6435(4) 0.9065(2) 0.0153(9) Uani d . . . 1 . .
C C2 0.1598(4) 0.4960(4) 0.8866(3) 0.0211(11) Uani d . . . 1 . .
H H2A 0.148401 0.489869 0.843392 0.025000 Uiso calc U . R 1 . .
H H2B 0.102479 0.464688 0.913171 0.025000 Uiso calc U . R 1 . .
C C3 0.3100(4) 0.4022(4) 0.8906(3) 0.0253(12) Uani d . . . 1 . .
H H3A 0.368047 0.425495 0.859551 0.030000 Uiso calc U . R 1 . .
H H3B 0.324071 0.418711 0.932085 0.030000 Uiso calc U . R 1 . .
C C4 0.3570(4) 0.2551(4) 0.8802(2) 0.0192(10) Uani d . . . 1 . .
C C5 0.2100(4) 0.6890(4) 0.8750(2) 0.0180(10) Uani d . . . 1 . .
H H5A 0.289685 0.649515 0.895905 0.022000 Uiso calc U . R 1 . .
H H5B 0.243441 0.649781 0.831560 0.022000 Uiso calc U . R 1 . .
C C6 0.1575(4) 0.8403(4) 0.8742(2) 0.0178(10) Uani d . . . 1 . .
H H6A 0.109762 0.873975 0.838868 0.021000 Uiso calc U . R 1 . .
H H6B 0.089680 0.885903 0.912699 0.021000 Uiso calc U . R 1 . .
C C7 0.2676(4) 0.8782(4) 0.8691(2) 0.0139(9) Uani d . . . 1 . .
C C8 -0.0373(4) 0.7364(4) 0.8945(2) 0.0176(10) Uani d . . . 1 . .
H H8A -0.068818 0.828275 0.912352 0.021000 Uiso calc U . R 1 . .
H H8B -0.032162 0.740940 0.849172 0.021000 Uiso calc U . R 1 . .
C C9 -0.1451(4) 0.6967(5) 0.9202(3) 0.0235(11) Uani d . . . 1 . .
H H9A -0.115580 0.605252 0.902532 0.028000 Uiso calc U . R 1 . .
H H9B -0.153285 0.693962 0.965734 0.028000 Uiso calc U . R 1 . .
C C10 -0.2829(4) 0.7941(4) 0.9053(2) 0.0153(9) Uani d . . . 1 . .
C C11 0.2197(4) 0.1358(4) 0.6726(2) 0.0147(9) Uani d . . . 1 . .
C C12 0.2525(4) 0.2357(4) 0.7001(3) 0.0216(11) Uani d . . . 1 . .
H H12A 0.204629 0.261225 0.743868 0.026000 Uiso calc U . R 1 . .
H H12B 0.217108 0.318300 0.677387 0.026000 Uiso calc U . R 1 . .
C C13 0.4059(4) 0.1798(4) 0.6973(2) 0.0165(9) Uani d . . . 1 . .
H H13A 0.433790 0.120545 0.731631 0.020000 Uiso calc U . R 1 . .
H H13B 0.456585 0.123802 0.657931 0.020000 Uiso calc U . R 1 . .
C C14 0.4461(4) 0.2852(4) 0.7018(2) 0.0159(9) Uani d . . . 1 . .
C C15 0.0653(4) 0.1893(4) 0.6789(2) 0.0168(10) Uani d . . . 1 . .
H H15A 0.052362 0.125548 0.654737 0.020000 Uiso calc U . R 1 . .
H H15B 0.027040 0.189007 0.722920 0.020000 Uiso calc U . R 1 . .
C C16 -0.0178(5) 0.3297(5) 0.6580(3) 0.0281(12) Uani d U . . 1 . .
H H16A -0.002043 0.393772 0.680278 0.034000 Uiso calc U . R 1 . .
H H16B 0.014765 0.329540 0.613178 0.034000 Uiso calc U . R 1 . .
C C17 -0.1689(4) 0.3775(4) 0.6695(2) 0.0206(11) Uani d . . . 1 . .
C C18 0.2897(4) -0.0011(4) 0.6998(2) 0.0131(9) Uani d . . . 1 . .
H H18A 0.389522 -0.042212 0.684525 0.016000 Uiso calc U . R 1 . .
H H18B 0.273351 0.015078 0.745381 0.016000 Uiso calc U . R 1 . .
C C19 0.2468(4) -0.1040(4) 0.6862(2) 0.0143(9) Uani d . . . 1 . .
H H19A 0.160497 -0.082744 0.714972 0.017000 Uiso calc U . R 1 . .
H H19B 0.228638 -0.096404 0.643515 0.017000 Uiso calc U . R 1 . .
C C20 0.3534(4) -0.2468(4) 0.6928(2) 0.0146(9) Uani d . . . 1 . .
C C21 0.7073(5) 0.1500(5) 0.5201(2) 0.0275(12) Uani d . . . 1 . .
C C22 0.5536(5) 0.2169(5) 0.5279(2) 0.0243(11) Uani d . . . 1 . .
H H22A 0.526005 0.147306 0.526120 0.029000 Uiso calc U . R 1 . .
H H22B 0.510853 0.267800 0.568917 0.029000 Uiso calc U . R 1 . .
C C23 0.5039(5) 0.3113(6) 0.4778(3) 0.0383(15) Uani d . . . 1 . .
H H23A 0.537648 0.264306 0.437930 0.046000 Uiso d U P R 0.5 A .
H H23B 0.533677 0.377296 0.478430 0.046000 Uiso d U P R 0.5 . .
H H23C 0.560438 0.269256 0.438730 0.046000 Uiso d U P R 0.5 . .
H H23D 0.511377 0.390126 0.486290 0.046000 Uiso d U P R 0.5 . .
N N3A 0.3612(5) 0.3777(6) 0.4911(3) 0.018(2) Uani d U P G 0.5 A -1
C C24A 0.3072(6) 0.3400(6) 0.4482(2) 0.018(2) Uani d U P G 0.5 A -1
H H24C 0.367114 0.277764 0.413440 0.021000 Uiso d U P R 0.5 A -1
C C25A 0.1666(6) 0.3923(7) 0.4557(3) 0.018(2) Uani d U P G 0.5 A -1
H H25A 0.129335 0.366371 0.426079 0.021000 Uiso d U P R 0.5 A -1
C C26A 0.0799(5) 0.4823(7) 0.5062(3) 0.016(2) Uani d U P G 0.5 A -1
C C27A 0.1339(5) 0.5199(6) 0.5491(3) 0.0222(19) Uani d U P G 0.5 A -1
H H27A 0.073986 0.582119 0.583910 0.027000 Uiso d U P R 0.5 A -1
C C28A 0.2746(6) 0.4676(6) 0.5415(3) 0.0204(19) Uani d U P G 0.5 A -1
H H28A 0.311761 0.493520 0.571285 0.024000 Uiso d U P R 0.5 A -1
N N3B -0.3504(4) 0.6398(6) 0.5263(3) 0.016(2) Uani d U P G 0.5 A -1
C C24B -0.3011(6) 0.7160(5) 0.5497(3) 0.023(2) Uani d U P G 0.5 A -1
H H24D -0.363720 0.803898 0.569801 0.027000 Uiso d U P R 0.5 A -1
C C25B -0.1609(6) 0.6647(6) 0.5440(3) 0.023(2) Uani d U P G 0.5 A -1
H H25B -0.126772 0.717237 0.560148 0.028000 Uiso d U P R 0.5 A -1
C C26B -0.0701(5) 0.5373(7) 0.5149(3) 0.018(2) Uani d U P G 0.5 A -1
C C27B -0.1194(5) 0.4611(5) 0.4915(3) 0.0214(19) Uani d U P G 0.5 A -1
H H27B -0.056722 0.373170 0.471475 0.026000 Uiso d U P R 0.5 A -1
C C28B -0.2596(6) 0.5123(6) 0.4972(3) 0.0224(19) Uani d U P G 0.5 A -1
H H28B -0.293670 0.459833 0.481129 0.027000 Uiso d U P R 0.5 A -1
C C29 0.8349(4) 0.0021(4) 0.7491(2) 0.0168(9) Uani d . . . 1 . .
C C30 0.7536(5) 0.1226(5) 0.7945(2) 0.0212(10) Uani d . . . 1 . .
H H30A 0.661722 0.133050 0.809834 0.025000 Uiso calc U . R 1 . .
H H30B 0.741599 0.204234 0.773454 0.025000 Uiso calc U . R 1 . .
C C31 0.8226(5) 0.1103(4) 0.8487(2) 0.0188(10) Uani d . . . 1 . .
H H31A 0.843237 0.024350 0.867618 0.023000 Uiso calc U . R 1 . .
H H31B 0.909848 0.110519 0.834478 0.023000 Uiso calc U . R 1 . .
C C32 0.6633(5) 0.2055(4) 0.9472(2) 0.0177(10) Uani d . . . 1 . .
H H32 0.677917 0.117595 0.955029 0.021000 Uiso calc U . R 1 . .
C C33 0.5728(5) 0.3127(4) 0.9893(2) 0.0172(9) Uani d . . . 1 . .
H H33 0.525842 0.298406 1.026314 0.021000 Uiso calc U . R 1 . .
C C34 0.5499(4) 0.4415(4) 0.9778(2) 0.0139(9) Uani d . . . 1 . .
C C35 0.6202(5) 0.4590(5) 0.9230(2) 0.0270(12) Uani d U . . 1 . .
H H35 0.606183 0.546043 0.913535 0.032000 Uiso calc U . R 1 . .
C C36 0.7102(6) 0.3486(5) 0.8828(3) 0.0331(13) Uani d . . . 1 . .
H H36 0.758791 0.359946 0.845463 0.040000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 O1 . 1.767(3) ?
U1 O2 . 1.776(3) ?
U1 O6 . 2.430(3) ?
U1 O8 1_545 2.440(3) ?
U1 O10 1_645 2.455(3) ?
U1 O9 1_545 2.473(3) ?
U1 O11 1_645 2.483(3) ?
U1 O7 . 2.503(3) ?
U2 O3 . 1.768(3) ?
U2 O4 . 1.777(3) ?
U2 O19 1_565 2.433(3) ?
U2 O17 1_655 2.434(3) ?
U2 O15 . 2.454(3) ?
U2 O16 1_655 2.457(3) ?
U2 O18 1_565 2.483(3) ?
U2 O14 . 2.500(3) ?
U3 O5 2_756 1.760(4) ?
U3 O5 . 1.760(4) ?
U3 O24 . 2.460(4) ?
U3 O24 2_756 2.460(4) ?
U3 O22 2_756 2.480(4) ?
U3 O22 . 2.480(4) ?
U3 O23 2_756 2.496(3) ?
U3 O23 . 2.496(3) ?
O6 C4 . 1.273(5) ?
O7 C4 . 1.262(5) ?
O8 C7 . 1.268(5) ?
O9 C7 . 1.270(5) ?
O10 C10 . 1.277(5) ?
O11 C10 . 1.264(5) ?
O12 N1 . 1.205(6) ?
O13 N1 . 1.200(6) ?
O14 C14 . 1.253(5) ?
O15 C14 . 1.292(5) ?
O16 C17 . 1.255(5) ?
O17 C17 . 1.276(5) ?
O18 C20 . 1.261(5) ?
O19 C20 . 1.275(5) ?
O20 N2 . 1.217(6) ?
O21 N2 . 1.208(6) ?
O22 C21 . 1.268(6) ?
O23 C21 . 1.258(6) ?
O24 H24A . 0.840(10) ?
O24 H24B . 0.841(10) ?
O25 C29 . 1.340(6) ?
O25 H25 . 0.899(10) ?
O26 C29 . 1.203(5) ?
N1 C1 . 1.540(6) ?
N2 C11 . 1.557(6) ?
N4 C32 . 1.338(6) ?
N4 C36 . 1.341(6) ?
N4 C31 . 1.483(6) ?
C1 C2 . 1.530(6) ?
C1 C8 . 1.541(5) ?
C1 C5 . 1.542(6) ?
C2 C3 . 1.532(6) ?
C2 H2A . 0.990000 ?
C2 H2B . 0.990000 ?
C3 C4 . 1.500(6) ?
C3 H3A . 0.990000 ?
C3 H3B . 0.990000 ?
C5 C6 . 1.527(6) ?
C5 H5A . 0.990000 ?
C5 H5B . 0.990000 ?
C6 C7 . 1.500(6) ?
C6 H6A . 0.990000 ?
C6 H6B . 0.990000 ?
C8 C9 . 1.525(6) ?
C8 H8A . 0.990000 ?
C8 H8B . 0.990000 ?
C9 C10 . 1.508(6) ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C11 C12 . 1.526(6) ?
C11 C18 . 1.532(6) ?
C11 C15 . 1.536(6) ?
C12 C13 . 1.531(6) ?
C12 H12A . 0.990000 ?
C12 H12B . 0.990000 ?
C13 C14 . 1.490(6) ?
C13 H13A . 0.990000 ?
C13 H13B . 0.990000 ?
C15 C16 . 1.521(6) ?
C15 H15A . 0.990000 ?
C15 H15B . 0.990000 ?
C16 C17 . 1.505(6) ?
C16 H16A . 0.990000 ?
C16 H16B . 0.990000 ?
C18 C19 . 1.526(6) ?
C18 H18A . 0.990000 ?
C18 H18B . 0.990000 ?
C19 C20 . 1.507(5) ?
C19 H19A . 0.990000 ?
C19 H19B . 0.990000 ?
C21 C22 . 1.509(7) ?
C22 C23 . 1.505(7) ?
C22 H22A . 0.990000 ?
C22 H22B . 0.990000 ?
C23 N3A . 1.395(7) ?
C23 H23A . 0.951300 ?
C23 H23B . 0.965100 ?
C23 H23C . 0.951500 ?
C23 H23D . 0.967400 ?
N3A C24A . 1.390000 ?
N3A C28A . 1.390000 ?
C24A C25A . 1.390000 ?
C24A H24C . 0.959400 ?
C25A C26A . 1.390000 ?
C25A H25A . 0.959700 ?
C26A C27A . 1.390000 ?
C26A C26B . 1.483(5) ?
C27A C28A . 1.390000 ?
C27A H27A . 0.960300 ?
C28A H28A . 0.960300 ?
N3B C24B . 1.390000 ?
N3B C28B . 1.390000 ?
C24B C25B . 1.390000 ?
C24B H24D . 0.958900 ?
C25B C26B . 1.390000 ?
C25B H25B . 0.959400 ?
C26B C27B . 1.390000 ?
C27B C28B . 1.390000 ?
C27B H27B . 0.958500 ?
C28B H28B . 0.958300 ?
C29 C30 . 1.495(6) ?
C30 C31 . 1.509(7) ?
C30 H30A . 0.990000 ?
C30 H30B . 0.990000 ?
C31 H31A . 0.990000 ?
C31 H31B . 0.990000 ?
C32 C33 . 1.377(6) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.386(6) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.393(6) ?
C34 C34 2_667 1.487(9) ?
C35 C36 . 1.373(7) ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 U1 O2 . . 179.52(15) ?
O1 U1 O6 . . 89.31(13) ?
O2 U1 O6 . . 90.66(13) ?
O1 U1 O8 . 1_545 90.05(13) ?
O2 U1 O8 . 1_545 89.55(13) ?
O6 U1 O8 . 1_545 119.17(10) ?
O1 U1 O10 . 1_645 87.80(13) ?
O2 U1 O10 . 1_645 92.64(13) ?
O6 U1 O10 . 1_645 120.17(10) ?
O8 U1 O10 1_545 1_645 120.58(10) ?
O1 U1 O9 . 1_545 88.38(13) ?
O2 U1 O9 . 1_545 91.58(13) ?
O6 U1 O9 . 1_545 171.73(10) ?
O8 U1 O9 1_545 1_545 52.90(10) ?
O10 U1 O9 1_645 1_545 67.68(9) ?
O1 U1 O11 . 1_645 94.25(12) ?
O2 U1 O11 . 1_645 86.18(12) ?
O6 U1 O11 . 1_645 67.96(9) ?
O8 U1 O11 1_545 1_645 171.78(10) ?
O10 U1 O11 1_645 1_645 52.75(9) ?
O9 U1 O11 1_545 1_645 120.14(9) ?
O1 U1 O7 . . 88.45(13) ?
O2 U1 O7 . . 91.15(13) ?
O6 U1 O7 . . 52.55(10) ?
O8 U1 O7 1_545 . 66.63(10) ?
O10 U1 O7 1_645 . 171.86(10) ?
O9 U1 O7 1_545 . 119.42(10) ?
O11 U1 O7 1_645 . 120.42(10) ?
O3 U2 O4 . . 178.75(15) ?
O3 U2 O19 . 1_565 89.62(13) ?
O4 U2 O19 . 1_565 90.35(13) ?
O3 U2 O17 . 1_655 92.56(15) ?
O4 U2 O17 . 1_655 88.52(14) ?
O19 U2 O17 1_565 1_655 121.67(10) ?
O3 U2 O15 . . 90.58(13) ?
O4 U2 O15 . . 88.34(12) ?
O19 U2 O15 1_565 . 118.94(9) ?
O17 U2 O15 1_655 . 119.31(10) ?
O3 U2 O16 . 1_655 86.97(13) ?
O4 U2 O16 . 1_655 93.18(12) ?
O19 U2 O16 1_565 1_655 173.41(10) ?
O17 U2 O16 1_655 1_655 52.95(10) ?
O15 U2 O16 . 1_655 66.77(9) ?
O3 U2 O18 . 1_565 92.60(13) ?
O4 U2 O18 . 1_565 88.38(12) ?
O19 U2 O18 1_565 1_565 52.69(9) ?
O17 U2 O18 1_655 1_565 68.99(10) ?
O15 U2 O18 . 1_565 170.98(9) ?
O16 U2 O18 1_655 1_565 121.82(9) ?
O3 U2 O14 . . 91.48(14) ?
O4 U2 O14 . . 87.37(13) ?
O19 U2 O14 1_565 . 66.64(10) ?
O17 U2 O14 1_655 . 170.77(11) ?
O15 U2 O14 . . 52.32(9) ?
O16 U2 O14 1_655 . 119.05(10) ?
O18 U2 O14 1_565 . 119.12(9) ?
O5 U3 O5 2_756 . 180 ?
O5 U3 O24 2_756 . 91.42(18) ?
O5 U3 O24 . . 88.59(18) ?
O5 U3 O24 2_756 2_756 88.58(18) ?
O5 U3 O24 . 2_756 91.41(18) ?
O24 U3 O24 . 2_756 180.0(2) ?
O5 U3 O22 2_756 2_756 91.24(16) ?
O5 U3 O22 . 2_756 88.76(16) ?
O24 U3 O22 . 2_756 63.05(13) ?
O24 U3 O22 2_756 2_756 116.95(13) ?
O5 U3 O22 2_756 . 88.76(16) ?
O5 U3 O22 . . 91.24(16) ?
O24 U3 O22 . . 116.95(13) ?
O24 U3 O22 2_756 . 63.05(13) ?
O22 U3 O22 2_756 . 180.00(19) ?
O5 U3 O23 2_756 2_756 89.59(15) ?
O5 U3 O23 . 2_756 90.40(15) ?
O24 U3 O23 . 2_756 115.22(12) ?
O24 U3 O23 2_756 2_756 64.78(12) ?
O22 U3 O23 2_756 2_756 52.17(11) ?
O22 U3 O23 . 2_756 127.83(11) ?
O5 U3 O23 2_756 . 90.40(15) ?
O5 U3 O23 . . 89.60(15) ?
O24 U3 O23 . . 64.78(12) ?
O24 U3 O23 2_756 . 115.22(12) ?
O22 U3 O23 2_756 . 127.83(11) ?
O22 U3 O23 . . 52.17(11) ?
O23 U3 O23 2_756 . 180 ?
C4 O6 U1 . . 95.4(3) ?
C4 O7 U1 . . 92.3(3) ?
C7 O8 U1 . 1_565 94.5(2) ?
C7 O9 U1 . 1_565 92.9(2) ?
C10 O10 U1 . 1_465 94.4(2) ?
C10 O11 U1 . 1_465 93.4(2) ?
C14 O14 U2 . . 93.9(2) ?
C14 O15 U2 . . 95.0(2) ?
C17 O16 U2 . 1_455 93.8(2) ?
C17 O17 U2 . 1_455 94.3(3) ?
C20 O18 U2 . 1_545 93.2(2) ?
C20 O19 U2 . 1_545 95.2(2) ?
C21 O22 U3 . . 94.0(3) ?
C21 O23 U3 . . 93.5(3) ?
U3 O24 H24A . . 115.(5) ?
U3 O24 H24B . . 125.(5) ?
H24A O24 H24B . . 106.8(17) ?
C29 O25 H25 . . 110.(3) ?
O13 N1 O12 . . 120.5(5) ?
O13 N1 C1 . . 120.1(4) ?
O12 N1 C1 . . 119.3(4) ?
O21 N2 O20 . . 122.8(5) ?
O21 N2 C11 . . 120.2(4) ?
O20 N2 C11 . . 116.9(5) ?
C32 N4 C36 . . 121.0(4) ?
C32 N4 C31 . . 119.6(4) ?
C36 N4 C31 . . 119.2(4) ?
C2 C1 N1 . . 109.2(4) ?
C2 C1 C8 . . 111.8(4) ?
N1 C1 C8 . . 105.7(4) ?
C2 C1 C5 . . 110.6(4) ?
N1 C1 C5 . . 107.5(4) ?
C8 C1 C5 . . 111.8(3) ?
C1 C2 C3 . . 113.6(4) ?
C1 C2 H2A . . 108.800000 ?
C3 C2 H2A . . 108.800000 ?
C1 C2 H2B . . 108.800000 ?
C3 C2 H2B . . 108.800000 ?
H2A C2 H2B . . 107.700000 ?
C4 C3 C2 . . 114.5(4) ?
C4 C3 H3A . . 108.600000 ?
C2 C3 H3A . . 108.600000 ?
C4 C3 H3B . . 108.600000 ?
C2 C3 H3B . . 108.600000 ?
H3A C3 H3B . . 107.600000 ?
O7 C4 O6 . . 119.0(4) ?
O7 C4 C3 . . 123.1(4) ?
O6 C4 C3 . . 117.9(4) ?
C6 C5 C1 . . 117.3(4) ?
C6 C5 H5A . . 108.000000 ?
C1 C5 H5A . . 108.000000 ?
C6 C5 H5B . . 108.000000 ?
C1 C5 H5B . . 108.000000 ?
H5A C5 H5B . . 107.200000 ?
C7 C6 C5 . . 113.9(4) ?
C7 C6 H6A . . 108.800000 ?
C5 C6 H6A . . 108.800000 ?
C7 C6 H6B . . 108.800000 ?
C5 C6 H6B . . 108.800000 ?
H6A C6 H6B . . 107.700000 ?
O8 C7 O9 . . 119.1(4) ?
O8 C7 C6 . . 118.7(4) ?
O9 C7 C6 . . 122.1(4) ?
C9 C8 C1 . . 116.6(4) ?
C9 C8 H8A . . 108.200000 ?
C1 C8 H8A . . 108.200000 ?
C9 C8 H8B . . 108.200000 ?
C1 C8 H8B . . 108.200000 ?
H8A C8 H8B . . 107.300000 ?
C10 C9 C8 . . 111.8(4) ?
C10 C9 H9A . . 109.300000 ?
C8 C9 H9A . . 109.300000 ?
C10 C9 H9B . . 109.300000 ?
C8 C9 H9B . . 109.300000 ?
H9A C9 H9B . . 107.900000 ?
O11 C10 O10 . . 119.4(4) ?
O11 C10 C9 . . 121.6(4) ?
O10 C10 C9 . . 119.0(4) ?
C12 C11 C18 . . 111.1(4) ?
C12 C11 C15 . . 112.9(4) ?
C18 C11 C15 . . 111.4(3) ?
C12 C11 N2 . . 106.5(4) ?
C18 C11 N2 . . 107.4(4) ?
C15 C11 N2 . . 107.2(3) ?
C11 C12 C13 . . 113.1(4) ?
C11 C12 H12A . . 109.000000 ?
C13 C12 H12A . . 109.000000 ?
C11 C12 H12B . . 109.000000 ?
C13 C12 H12B . . 109.000000 ?
H12A C12 H12B . . 107.800000 ?
C14 C13 C12 . . 114.1(4) ?
C14 C13 H13A . . 108.700000 ?
C12 C13 H13A . . 108.700000 ?
C14 C13 H13B . . 108.700000 ?
C12 C13 H13B . . 108.700000 ?
H13A C13 H13B . . 107.600000 ?
O14 C14 O15 . . 118.2(4) ?
O14 C14 C13 . . 123.8(4) ?
O15 C14 C13 . . 118.0(4) ?
C16 C15 C11 . . 116.5(4) ?
C16 C15 H15A . . 108.200000 ?
C11 C15 H15A . . 108.200000 ?
C16 C15 H15B . . 108.200000 ?
C11 C15 H15B . . 108.200000 ?
H15A C15 H15B . . 107.300000 ?
C17 C16 C15 . . 113.0(4) ?
C17 C16 H16A . . 109.000000 ?
C15 C16 H16A . . 109.000000 ?
C17 C16 H16B . . 109.000000 ?
C15 C16 H16B . . 109.000000 ?
H16A C16 H16B . . 107.800000 ?
O16 C17 O17 . . 118.9(4) ?
O16 C17 C16 . . 121.5(4) ?
O17 C17 C16 . . 119.6(4) ?
C19 C18 C11 . . 117.5(3) ?
C19 C18 H18A . . 107.900000 ?
C11 C18 H18A . . 107.900000 ?
C19 C18 H18B . . 107.900000 ?
C11 C18 H18B . . 107.900000 ?
H18A C18 H18B . . 107.200000 ?
C20 C19 C18 . . 112.9(3) ?
C20 C19 H19A . . 109.000000 ?
C18 C19 H19A . . 109.000000 ?
C20 C19 H19B . . 109.000000 ?
C18 C19 H19B . . 109.000000 ?
H19A C19 H19B . . 107.800000 ?
O18 C20 O19 . . 118.8(4) ?
O18 C20 C19 . . 122.4(4) ?
O19 C20 C19 . . 118.7(4) ?
O23 C21 O22 . . 120.0(5) ?
O23 C21 C22 . . 120.9(4) ?
O22 C21 C22 . . 119.1(5) ?
C23 C22 C21 . . 110.8(4) ?
C23 C22 H22A . . 109.500000 ?
C21 C22 H22A . . 109.500000 ?
C23 C22 H22B . . 109.500000 ?
C21 C22 H22B . . 109.500000 ?
H22A C22 H22B . . 108.100000 ?
N3A C23 C22 . . 107.4(5) ?
N3A C23 H23A . . 110.600000 ?
C22 C23 H23A . . 111.500000 ?
N3A C23 H23B . . 108.700000 ?
C22 C23 H23B . . 109.700000 ?
H23A C23 H23B . . 108.900000 ?
C22 C23 H23C . . 109.900000 ?
C22 C23 H23D . . 108.400000 ?
H23C C23 H23D . . 108.000000 ?
C24A N3A C28A . . 120.000000 ?
C24A N3A C23 . . 112.3(5) ?
C28A N3A C23 . . 127.7(5) ?
C25A C24A N3A . . 120.000000 ?
C25A C24A H24C . . 120.000000 ?
N3A C24A H24C . . 120.000000 ?
C26A C25A C24A . . 120.000000 ?
C26A C25A H25A . . 120.000000 ?
C24A C25A H25A . . 120.000000 ?
C25A C26A C27A . . 120.000000 ?
C25A C26A C26B . . 120.3(5) ?
C27A C26A C26B . . 119.7(5) ?
C28A C27A C26A . . 120.000000 ?
C28A C27A H27A . . 120.000000 ?
C26A C27A H27A . . 120.000000 ?
C27A C28A N3A . . 120.000000 ?
C27A C28A H28A . . 119.900000 ?
N3A C28A H28A . . 120.100000 ?
C24B N3B C28B . . 120.000000 ?
N3B C24B C25B . . 120.000000 ?
N3B C24B H24D . . 120.000000 ?
C25B C24B H24D . . 120.000000 ?
C26B C25B C24B . . 120.000000 ?
C26B C25B H25B . . 119.900000 ?
C24B C25B H25B . . 120.100000 ?
C25B C26B C27B . . 120.000000 ?
C25B C26B C26A . . 121.1(5) ?
C27B C26B C26A . . 118.9(5) ?
C28B C27B C26B . . 120.000000 ?
C28B C27B H27B . . 120.000000 ?
C26B C27B H27B . . 120.000000 ?
C27B C28B N3B . . 120.000000 ?
C27B C28B H28B . . 120.100000 ?
N3B C28B H28B . . 119.900000 ?
O26 C29 O25 . . 120.4(4) ?
O26 C29 C30 . . 123.7(4) ?
O25 C29 C30 . . 115.8(4) ?
C29 C30 C31 . . 111.7(4) ?
C29 C30 H30A . . 109.300000 ?
C31 C30 H30A . . 109.300000 ?
C29 C30 H30B . . 109.300000 ?
C31 C30 H30B . . 109.300000 ?
H30A C30 H30B . . 107.900000 ?
N4 C31 C30 . . 109.2(4) ?
N4 C31 H31A . . 109.800000 ?
C30 C31 H31A . . 109.800000 ?
N4 C31 H31B . . 109.800000 ?
C30 C31 H31B . . 109.800000 ?
H31A C31 H31B . . 108.300000 ?
N4 C32 C33 . . 120.0(4) ?
N4 C32 H32 . . 120.000000 ?
C33 C32 H32 . . 120.000000 ?
C32 C33 C34 . . 120.2(4) ?
C32 C33 H33 . . 119.900000 ?
C34 C33 H33 . . 119.900000 ?
C33 C34 C35 . . 118.4(4) ?
C33 C34 C34 . 2_667 120.7(5) ?
C35 C34 C34 . 2_667 120.9(5) ?
C36 C35 C34 . . 119.1(4) ?
C36 C35 H35 . . 120.400000 ?
C34 C35 H35 . . 120.400000 ?
N4 C36 C35 . . 121.2(4) ?
N4 C36 H36 . . 119.400000 ?
C35 C36 H36 . . 119.400000 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O24 H24A O25 2_756 0.840(10) 2.02(3) 2.801(5) 154.(7) ?
O24 H24B O27 2_666 0.841(10) 1.85(2) 2.678(11) 168.(7) ?
O25 H25 O15 . 0.899(10) 1.715(11) 2.613(4) 177.(5) ?
C6 H6B O12 . 0.990000 2.380000 2.992(7) 119.300000 ?
C13 H13A O2 . 0.990000 2.400000 3.382(5) 169.500000 ?
C13 H13B O28 2_656 0.990000 2.420000 3.306(16) 148.500000 ?
C15 H15A O5 1_455 0.990000 2.560000 3.311(6) 133.000000 ?
C16 H16B O20 . 0.990000 2.370000 2.975(7) 118.500000 ?
C18 H18B O8 1_545 0.990000 2.480000 3.451(6) 165.600000 ?
C19 H19B O21 . 0.990000 2.510000 3.007(6) 110.700000 ?
C22 H22A O21 2_656 0.990000 2.600000 3.102(7) 111.100000 ?
C24A^a H24C^a O18 2_656 0.960000 2.520000 3.270(6) 135.100000 ?
C24A^a H24C^a O28 . 0.960000 2.370000 2.958(17) 119.000000 ?
C27A^a H27A^a O27 . 0.960000 1.760000 2.301(12) 112.400000 ?
C24B^a H24D^a O28 2_566 0.960000 1.600000 2.382(16) 136.100000 ?
C30 H30A O6 . 0.990000 2.280000 3.202(6) 153.600000 ?
C30 H30B O16 1_655 0.990000 2.350000 3.231(5) 147.900000 ?
C32 H32 O1 2_657 0.950000 2.480000 3.263(5) 139.900000 ?
C33 H33 O9 2_667 0.950000 2.490000 3.172(5) 128.800000 ?
C33 H33 O10 2_567 0.950000 2.440000 3.352(5) 160.800000 ?
C35 H35 O10 1_655 0.950000 2.520000 3.437(5) 162.700000 ?


