#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007186.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007186
loop_
_publ_author_name
'Salmon, Lionel'
'Thuéry, Pierre'
'Asfari, Zouhair'
'Ephritikhine, Michel'
_publ_section_title
;
 Synthesis, crystal structure and reactivity of uranium(IV) complexes
 with p-tert-butylcalix[4]arene ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3006
_journal_page_last               3014
_journal_paper_doi               10.1039/b601237j
_journal_year                    2006
_chemical_formula_sum            'C176 H209 Cl9 N8 O13 U4'
_chemical_formula_weight         3915.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.145(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.1062(5)
_cell_length_b                   21.7001(5)
_cell_length_c                   34.8421(9)
_cell_measurement_reflns_used    377496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.99
_cell_volume                     19686.1(8)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and five ω scans with 2° steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_sigmaI/netI    0.1067
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            377496
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.455
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             7784
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.011
_refine_diff_density_min         -2.537
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1937
_refine_ls_number_reflns         37218
_refine_ls_number_restraints     368
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1333P)²+82.8650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2382
_reflns_number_gt                23100
_reflns_number_total             37218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601237j.txt
_cod_data_source_block           6.3py
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007186
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.484509(15) 0.021286(19) 0.136547(12) 0.02567(11) Uani 1 1 d . . .
U2 U 0.338460(15) 0.039432(19) 0.088694(12) 0.02492(11) Uani 1 1 d . . .
U3 U 0.419562(15) 0.185111(19) 0.114388(12) 0.02583(11) Uani 1 1 d . . .
Cl1 Cl 0.52216(11) 0.05115(14) 0.07448(8) 0.0347(7) Uani 1 1 d . . .
Cl2 Cl 0.36639(11) 0.00853(15) 0.02342(9) 0.0387(7) Uani 1 1 d . . .
Cl3 Cl 0.39390(11) 0.18838(15) 0.03415(9) 0.0408(8) Uani 1 1 d . . .
O1 O 0.4131(2) 0.0828(3) 0.1042(2) 0.0264(17) Uani 1 1 d . . .
O1A O 0.4883(3) -0.0019(3) 0.1972(2) 0.0289(18) Uani 1 1 d . . .
O1B O 0.3042(3) 0.0399(3) 0.1369(2) 0.0248(17) Uani 1 1 d . . .
O2A O 0.5733(3) 0.0046(3) 0.1667(2) 0.0303(18) Uani 1 1 d . . .
O2B O 0.2868(3) -0.0377(3) 0.0722(2) 0.0307(18) Uani 1 1 d . . .
O3A O 0.4908(3) -0.0713(3) 0.1171(2) 0.0274(17) Uani 1 1 d . . .
O3B O 0.2779(3) 0.0859(3) 0.0484(2) 0.0322(19) Uani 1 1 d . . .
O4B O 0.3402(3) 0.1532(3) 0.1125(2) 0.0271(17) Uani 1 1 d . . .
O4A O 0.3980(2) -0.0244(3) 0.1293(2) 0.0251(17) Uani 1 1 d . . .
N1A N 0.5296(4) -0.2044(4) 0.2742(3) 0.035(2) Uani 1 1 d . . .
N1B N 0.1177(3) 0.0727(4) 0.1327(3) 0.036(2) Uani 1 1 d . . .
C1B C 0.2924(4) 0.0788(5) 0.1965(3) 0.029(3) Uani 1 1 d . . .
C1A C 0.4461(4) -0.0169(5) 0.2464(3) 0.023(2) Uani 1 1 d . . .
C2B C 0.2860(4) 0.0316(5) 0.1669(3) 0.021(2) Uani 1 1 d . . .
C2A C 0.4912(4) -0.0080(5) 0.2357(3) 0.024(2) Uani 1 1 d . . .
C3A C 0.5380(4) -0.0023(5) 0.2650(3) 0.030(3) Uani 1 1 d . . .
C3B C 0.2635(4) -0.0253(5) 0.1730(3) 0.028(3) Uani 1 1 d . . .
C4B C 0.2458(4) -0.0324(5) 0.2072(3) 0.026(3) Uani 1 1 d . . .
H4B H 0.2295 -0.0688 0.2106 0.031 Uiso 1 1 calc R . .
C4A C 0.5378(4) -0.0048(5) 0.3047(3) 0.028(3) Uani 1 1 d . . .
H4A H 0.5691 -0.0023 0.3242 0.034 Uiso 1 1 calc R . .
C5B C 0.2523(4) 0.0146(5) 0.2366(3) 0.025(2) Uani 1 1 d . . .
C5A C 0.4937(5) -0.0108(5) 0.3170(4) 0.038(3) Uani 1 1 d . . .
C6B C 0.2747(4) 0.0687(5) 0.2300(3) 0.023(2) Uani 1 1 d . . .
H6B H 0.2782 0.1002 0.2487 0.027 Uiso 1 1 calc R . .
C6A C 0.4469(4) -0.0189(5) 0.2857(3) 0.031(3) Uani 1 1 d . . .
H6A H 0.4164 -0.0257 0.2923 0.037 Uiso 1 1 calc R . .
C7B C 0.2384(4) 0.0041(5) 0.2755(3) 0.030(3) Uani 1 1 d . . .
C7A C 0.4915(4) -0.0077(5) 0.3606(3) 0.040(3) Uani 1 1 d D . .
C8B C 0.2880(5) -0.0012(6) 0.3103(3) 0.042(3) Uani 1 1 d . . .
H8B1 H 0.3085 -0.0346 0.3051 0.063 Uiso 1 1 calc R . .
H8B2 H 0.2792 -0.0088 0.3347 0.063 Uiso 1 1 calc R . .
H8B3 H 0.3070 0.0366 0.3126 0.063 Uiso 1 1 calc R . .
C8A C 0.4584(6) -0.0600(7) 0.3695(5) 0.078(5) Uani 1 1 d DU . .
H8A1 H 0.4654 -0.0973 0.3571 0.117 Uiso 1 1 calc R . .
H8A2 H 0.4228 -0.0496 0.3591 0.117 Uiso 1 1 calc R . .
H8A3 H 0.4663 -0.0660 0.3979 0.117 Uiso 1 1 calc R . .
C9B C 0.2057(4) -0.0551(5) 0.2757(3) 0.035(3) Uani 1 1 d . . .
H9B1 H 0.2246 -0.0906 0.2714 0.052 Uiso 1 1 calc R . .
H9B2 H 0.1741 -0.0524 0.2547 0.052 Uiso 1 1 calc R . .
H9B3 H 0.1983 -0.0587 0.3010 0.052 Uiso 1 1 calc R . .
C9A C 0.4695(7) 0.0542(8) 0.3653(5) 0.088(5) Uani 1 1 d U . .
H9A1 H 0.4678 0.0589 0.3923 0.131 Uiso 1 1 calc R . .
H9A2 H 0.4356 0.0574 0.3473 0.131 Uiso 1 1 calc R . .
H9A3 H 0.4910 0.0858 0.3593 0.131 Uiso 1 1 calc R . .
C10A C 0.5443(5) -0.0104(8) 0.3893(4) 0.074(5) Uani 1 1 d DU . .
H10A H 0.5615 -0.0470 0.3844 0.111 Uiso 1 1 calc R . .
H10B H 0.5417 -0.0109 0.4162 0.111 Uiso 1 1 calc R . .
H10C H 0.5636 0.0252 0.3856 0.111 Uiso 1 1 calc R . .
C10B C 0.2069(5) 0.0599(6) 0.2838(4) 0.044(3) Uani 1 1 d . . .
H10D H 0.1961 0.0520 0.3074 0.066 Uiso 1 1 calc R . .
H10E H 0.1773 0.0660 0.2615 0.066 Uiso 1 1 calc R . .
H10F H 0.2280 0.0963 0.2878 0.066 Uiso 1 1 calc R . .
C11A C 0.5861(4) 0.0084(5) 0.2520(4) 0.034(3) Uani 1 1 d . . .
H11A H 0.6138 0.0186 0.2755 0.041 Uiso 1 1 calc R . .
H11B H 0.5805 0.0440 0.2345 0.041 Uiso 1 1 calc R . .
C11B C 0.2595(4) -0.0767(5) 0.1427(3) 0.027(3) Uani 1 1 d . . .
H11C H 0.2506 -0.1147 0.1538 0.033 Uiso 1 1 calc R . .
H11D H 0.2928 -0.0825 0.1379 0.033 Uiso 1 1 calc R . .
C12A C 0.6037(4) -0.0455(5) 0.2303(3) 0.026(3) Uani 1 1 d . . .
C12B C 0.2198(4) -0.0641(5) 0.1029(3) 0.023(2) Uani 1 1 d . . .
C13B C 0.2358(4) -0.0423(5) 0.0701(3) 0.026(3) Uani 1 1 d . . .
C13A C 0.5944(4) -0.0468(5) 0.1910(4) 0.032(3) Uani 1 1 d . . .
C14B C 0.1979(5) -0.0295(5) 0.0344(3) 0.033(3) Uani 1 1 d . . .
C14A C 0.6065(4) -0.0984(5) 0.1703(3) 0.029(3) Uani 1 1 d . . .
C15B C 0.1470(4) -0.0400(5) 0.0303(3) 0.033(3) Uani 1 1 d . . .
H15B H 0.1228 -0.0302 0.0064 0.039 Uiso 1 1 calc R . .
C15A C 0.6336(4) -0.1467(5) 0.1952(4) 0.034(3) Uani 1 1 d . . .
H15A H 0.6429 -0.1810 0.1828 0.041 Uiso 1 1 calc R . .
C16A C 0.6470(4) -0.1461(5) 0.2363(3) 0.029(3) Uani 1 1 d . . .
C16B C 0.1307(4) -0.0660(6) 0.0624(3) 0.033(3) Uani 1 1 d . . .
C17B C 0.1693(4) -0.0752(5) 0.0985(3) 0.028(3) Uani 1 1 d . . .
H17B H 0.1596 -0.0896 0.1205 0.034 Uiso 1 1 calc R . .
C17A C 0.6306(4) -0.0935(5) 0.2534(4) 0.034(3) Uani 1 1 d . . .
H17A H 0.6381 -0.0909 0.2811 0.041 Uiso 1 1 calc R . .
C18B C 0.0764(5) -0.0909(6) 0.0568(4) 0.045(3) Uani 1 1 d . . .
C18A C 0.6825(4) -0.1939(5) 0.2616(3) 0.034(3) Uani 1 1 d . . .
C19B C 0.0364(5) -0.0545(7) 0.0241(4) 0.055(4) Uani 1 1 d . . .
H19A H 0.0285 -0.0164 0.0350 0.082 Uiso 1 1 calc R . .
H19B H 0.0056 -0.0786 0.0149 0.082 Uiso 1 1 calc R . .
H19C H 0.0502 -0.0461 0.0021 0.082 Uiso 1 1 calc R . .
C19A C 0.7388(4) -0.1710(6) 0.2675(4) 0.043(3) Uani 1 1 d . . .
H19D H 0.7451 -0.1661 0.2419 0.065 Uiso 1 1 calc R . .
H19E H 0.7623 -0.2007 0.2830 0.065 Uiso 1 1 calc R . .
H19F H 0.7435 -0.1322 0.2813 0.065 Uiso 1 1 calc R . .
C20A C 0.6734(5) -0.2045(6) 0.3029(4) 0.051(4) Uani 1 1 d . . .
H20A H 0.6883 -0.1713 0.3204 0.077 Uiso 1 1 calc R . .
H20B H 0.6890 -0.2427 0.3139 0.077 Uiso 1 1 calc R . .
H20C H 0.6372 -0.2062 0.3000 0.077 Uiso 1 1 calc R . .
C20B C 0.0600(4) -0.0852(6) 0.0959(4) 0.048(4) Uani 1 1 d . . .
H20D H 0.0831 -0.1084 0.1167 0.072 Uiso 1 1 calc R . .
H20E H 0.0257 -0.1009 0.0915 0.072 Uiso 1 1 calc R . .
H20F H 0.0609 -0.0426 0.1036 0.072 Uiso 1 1 calc R . .
C21A C 0.6768(5) -0.2580(6) 0.2410(4) 0.050(4) Uani 1 1 d . . .
H21A H 0.6411 -0.2667 0.2292 0.075 Uiso 1 1 calc R . .
H21B H 0.6914 -0.2891 0.2604 0.075 Uiso 1 1 calc R . .
H21C H 0.6944 -0.2579 0.2206 0.075 Uiso 1 1 calc R . .
C21B C 0.0774(5) -0.1612(7) 0.0446(4) 0.056(4) Uani 1 1 d . . .
H21D H 0.0894 -0.1645 0.0212 0.084 Uiso 1 1 calc R . .
H21E H 0.0434 -0.1781 0.0391 0.084 Uiso 1 1 calc R . .
H21F H 0.1001 -0.1836 0.0662 0.084 Uiso 1 1 calc R . .
C22B C 0.2132(5) -0.0014(5) -0.0013(3) 0.032(3) Uani 1 1 d . . .
H22A H 0.2494 -0.0095 0.0019 0.038 Uiso 1 1 calc R . .
H22B H 0.1939 -0.0219 -0.0256 0.038 Uiso 1 1 calc R . .
C22A C 0.5927(4) -0.1062(6) 0.1267(3) 0.040(3) Uani 1 1 d . . .
H22C H 0.6222 -0.1221 0.1191 0.048 Uiso 1 1 calc R . .
H22D H 0.5842 -0.0663 0.1140 0.048 Uiso 1 1 calc R . .
C23B C 0.2039(4) 0.0680(5) -0.0061(3) 0.032(3) Uani 1 1 d . . .
C23A C 0.5471(4) -0.1501(5) 0.1114(3) 0.029(3) Uani 1 1 d . . .
C24B C 0.2372(4) 0.1090(5) 0.0200(3) 0.030(3) Uani 1 1 d . . .
C24A C 0.4970(4) -0.1299(5) 0.1069(3) 0.027(3) Uani 1 1 d . . .
C25B C 0.2306(4) 0.1730(5) 0.0171(3) 0.031(3) Uani 1 1 d . . .
C25A C 0.4556(4) -0.1680(5) 0.0929(3) 0.025(2) Uani 1 1 d . . .
C26B C 0.1880(4) 0.1953(6) -0.0120(3) 0.032(3) Uani 1 1 d . . .
H26B H 0.1822 0.2376 -0.0140 0.038 Uiso 1 1 calc R . .
C26A C 0.4629(5) -0.2277(5) 0.0823(3) 0.034(3) Uani 1 1 d . . .
H26A H 0.4344 -0.2528 0.0725 0.040 Uiso 1 1 calc R . .
C27B C 0.1532(4) 0.1555(6) -0.0387(3) 0.033(3) Uani 1 1 d . . .
C27A C 0.5127(4) -0.2523(5) 0.0861(3) 0.030(3) Uani 1 1 d . . .
C28B C 0.1628(5) 0.0948(6) -0.0338(4) 0.040(3) Uani 1 1 d . . .
H28B H 0.1397 0.0684 -0.0507 0.048 Uiso 1 1 calc R . .
C28A C 0.5535(4) -0.2121(5) 0.0999(3) 0.032(3) Uani 1 1 d . . .
H28A H 0.5865 -0.2261 0.1017 0.039 Uiso 1 1 calc R . .
C29B C 0.1063(4) 0.1849(6) -0.0693(4) 0.045(3) Uani 1 1 d . . .
C29A C 0.5222(5) -0.3185(6) 0.0762(4) 0.042(3) Uani 1 1 d . . .
C30A C 0.4731(6) -0.3551(7) 0.0562(5) 0.068(5) Uani 1 1 d . . .
H30A H 0.4505 -0.3545 0.0731 0.102 Uiso 1 1 calc R . .
H30B H 0.4820 -0.3970 0.0521 0.102 Uiso 1 1 calc R . .
H30C H 0.4562 -0.3368 0.0309 0.102 Uiso 1 1 calc R . .
C30B C 0.0850(7) 0.1370(9) -0.1036(4) 0.088(6) Uani 1 1 d . . .
H30D H 0.0718 0.1018 -0.0930 0.132 Uiso 1 1 calc R . .
H30E H 0.1122 0.1242 -0.1146 0.132 Uiso 1 1 calc R . .
H30F H 0.0580 0.1555 -0.1242 0.132 Uiso 1 1 calc R . .
C31A C 0.5551(6) -0.3198(7) 0.0455(5) 0.078(5) Uani 1 1 d . . .
H31A H 0.5352 -0.3036 0.0203 0.117 Uiso 1 1 calc R . .
H31B H 0.5649 -0.3615 0.0419 0.117 Uiso 1 1 calc R . .
H31C H 0.5854 -0.2951 0.0554 0.117 Uiso 1 1 calc R . .
C31B C 0.1240(7) 0.2417(8) -0.0890(5) 0.086(5) Uani 1 1 d U . .
H31D H 0.1006 0.2485 -0.1149 0.130 Uiso 1 1 calc R . .
H31E H 0.1578 0.2344 -0.0917 0.130 Uiso 1 1 calc R . .
H31F H 0.1246 0.2774 -0.0726 0.130 Uiso 1 1 calc R . .
C32A C 0.5497(6) -0.3515(6) 0.1143(4) 0.055(4) Uani 1 1 d . . .
H32A H 0.5816 -0.3311 0.1265 0.083 Uiso 1 1 calc R . .
H32B H 0.5563 -0.3934 0.1083 0.083 Uiso 1 1 calc R . .
H32C H 0.5286 -0.3511 0.1323 0.083 Uiso 1 1 calc R . .
C32B C 0.0684(5) 0.2056(8) -0.0486(4) 0.067(5) Uani 1 1 d . . .
H32D H 0.0606 0.1722 -0.0331 0.101 Uiso 1 1 calc R . .
H32E H 0.0375 0.2187 -0.0679 0.101 Uiso 1 1 calc R . .
H32F H 0.0824 0.2394 -0.0311 0.101 Uiso 1 1 calc R . .
C33B C 0.2672(4) 0.2152(5) 0.0454(3) 0.030(3) Uani 1 1 d . . .
H33A H 0.3021 0.2044 0.0458 0.036 Uiso 1 1 calc R . .
H33B H 0.2610 0.2572 0.0356 0.036 Uiso 1 1 calc R . .
C33A C 0.4018(4) -0.1418(6) 0.0896(3) 0.033(3) Uani 1 1 d . . .
H33C H 0.3986 -0.1018 0.0768 0.039 Uiso 1 1 calc R . .
H33D H 0.3762 -0.1689 0.0729 0.039 Uiso 1 1 calc R . .
C34B C 0.2626(4) 0.2127(5) 0.0870(3) 0.025(3) Uani 1 1 d . . .
C34A C 0.3915(4) -0.1353(5) 0.1293(3) 0.022(2) Uani 1 1 d . . .
C35A C 0.3926(4) -0.0805(5) 0.1493(3) 0.025(3) Uani 1 1 d . . .
C35B C 0.2960(4) 0.1808(5) 0.1175(3) 0.025(3) Uani 1 1 d . . .
C36A C 0.3893(4) -0.0778(5) 0.1881(3) 0.024(2) Uani 1 1 d . . .
C36B C 0.2862(4) 0.1746(5) 0.1566(3) 0.025(3) Uani 1 1 d . . .
C37A C 0.3790(4) -0.1337(5) 0.2053(3) 0.026(3) Uani 1 1 d . . .
H37A H 0.3762 -0.1333 0.2313 0.031 Uiso 1 1 calc R . .
C37B C 0.2436(4) 0.2080(5) 0.1622(3) 0.029(3) Uani 1 1 d . . .
H37B H 0.2375 0.2068 0.1871 0.035 Uiso 1 1 calc R . .
C38A C 0.3730(4) -0.1889(5) 0.1848(3) 0.026(3) Uani 1 1 d . . .
C38B C 0.2119(4) 0.2412(5) 0.1330(4) 0.037(3) Uani 1 1 d . . .
C39A C 0.3812(4) -0.1864(5) 0.1480(3) 0.031(3) Uani 1 1 d . . .
H39A H 0.3796 -0.2236 0.1344 0.037 Uiso 1 1 calc R . .
C39B C 0.2208(4) 0.2440(5) 0.0945(3) 0.028(3) Uani 1 1 d . . .
H39B H 0.1988 0.2668 0.0742 0.033 Uiso 1 1 calc R . .
C40A C 0.3584(5) -0.2481(5) 0.2041(4) 0.038(3) Uani 1 1 d . . .
C40B C 0.1667(4) 0.2784(6) 0.1414(3) 0.035(3) Uani 1 1 d . . .
C41A C 0.3593(6) -0.3050(6) 0.1797(4) 0.064(4) Uani 1 1 d . . .
H41A H 0.3305 -0.3045 0.1563 0.096 Uiso 1 1 calc R . .
H41B H 0.3574 -0.3410 0.1953 0.096 Uiso 1 1 calc R . .
H41C H 0.3906 -0.3060 0.1719 0.096 Uiso 1 1 calc R . .
C41B C 0.1363(6) 0.3170(7) 0.1042(4) 0.066(4) Uani 1 1 d U . .
H41D H 0.1247 0.2902 0.0816 0.099 Uiso 1 1 calc R . .
H41E H 0.1583 0.3481 0.0984 0.099 Uiso 1 1 calc R . .
H41F H 0.1072 0.3361 0.1100 0.099 Uiso 1 1 calc R . .
C42A C 0.3039(5) -0.2403(6) 0.2083(4) 0.056(4) Uani 1 1 d . . .
H42A H 0.2796 -0.2421 0.1823 0.084 Uiso 1 1 calc R . .
H42B H 0.3012 -0.2012 0.2204 0.084 Uiso 1 1 calc R . .
H42C H 0.2968 -0.2727 0.2247 0.084 Uiso 1 1 calc R . .
C42B C 0.1873(6) 0.3233(6) 0.1769(4) 0.061(4) Uani 1 1 d . . .
H42D H 0.1589 0.3417 0.1841 0.091 Uiso 1 1 calc R . .
H42E H 0.2074 0.3550 0.1692 0.091 Uiso 1 1 calc R . .
H42F H 0.2084 0.3011 0.1993 0.091 Uiso 1 1 calc R . .
C43B C 0.1284(5) 0.2347(6) 0.1520(4) 0.049(4) Uani 1 1 d . . .
H43A H 0.1097 0.2129 0.1285 0.074 Uiso 1 1 calc R . .
H43B H 0.1050 0.2579 0.1625 0.074 Uiso 1 1 calc R . .
H43C H 0.1466 0.2057 0.1718 0.074 Uiso 1 1 calc R . .
C43A C 0.3957(5) -0.2588(6) 0.2447(4) 0.054(4) Uani 1 1 d . . .
H43D H 0.3899 -0.2989 0.2543 0.081 Uiso 1 1 calc R . .
H43E H 0.3907 -0.2279 0.2630 0.081 Uiso 1 1 calc R . .
H43F H 0.4302 -0.2565 0.2426 0.081 Uiso 1 1 calc R . .
C44B C 0.3180(4) 0.1378(4) 0.1896(3) 0.021(2) Uani 1 1 d . . .
H44A H 0.3260 0.1622 0.2138 0.025 Uiso 1 1 calc R . .
H44B H 0.3502 0.1280 0.1838 0.025 Uiso 1 1 calc R . .
C44A C 0.3948(4) -0.0199(5) 0.2126(3) 0.027(3) Uani 1 1 d . . .
H44C H 0.3664 -0.0174 0.2245 0.032 Uiso 1 1 calc R . .
H44D H 0.3927 0.0155 0.1952 0.032 Uiso 1 1 calc R . .
C45A C 0.5128(4) -0.1584(6) 0.2480(4) 0.039(3) Uani 1 1 d . . .
H45A H 0.5058 -0.1199 0.2570 0.047 Uiso 1 1 calc R . .
C45B C 0.1633(4) 0.0776(5) 0.1276(3) 0.032(3) Uani 1 1 d . . .
H45B H 0.1916 0.0673 0.1486 0.038 Uiso 1 1 calc R . .
C46A C 0.5058(4) -0.1684(6) 0.2072(4) 0.040(3) Uani 1 1 d . . .
H46A H 0.4939 -0.1364 0.1892 0.048 Uiso 1 1 calc R . .
C46B C 0.1712(4) 0.0972(5) 0.0927(4) 0.037(3) Uani 1 1 d . . .
H46B H 0.2042 0.1008 0.0899 0.044 Uiso 1 1 calc R . .
C47A C 0.5157(4) -0.2219(6) 0.1938(3) 0.034(3) Uani 1 1 d . . .
H47A H 0.5127 -0.2271 0.1667 0.040 Uiso 1 1 calc R . .
C47B C 0.1294(5) 0.1114(6) 0.0622(4) 0.038(3) Uani 1 1 d . . .
H47B H 0.1336 0.1239 0.0377 0.046 Uiso 1 1 calc R . .
C48A C 0.5310(5) -0.2718(6) 0.2206(4) 0.040(3) Uani 1 1 d . . .
H48A H 0.5356 -0.3110 0.2114 0.049 Uiso 1 1 calc R . .
C48B C 0.0819(5) 0.1074(6) 0.0670(4) 0.043(3) Uani 1 1 d . . .
H48B H 0.0537 0.1183 0.0461 0.052 Uiso 1 1 calc R . .
C49A C 0.5386(5) -0.2606(6) 0.2605(4) 0.044(3) Uani 1 1 d . . .
H49A H 0.5503 -0.2924 0.2787 0.053 Uiso 1 1 calc R . .
C49B C 0.0748(5) 0.0878(6) 0.1017(4) 0.045(3) Uani 1 1 d . . .
H49B H 0.0420 0.0846 0.1049 0.054 Uiso 1 1 calc R . .
C50A C 0.5375(6) -0.1941(6) 0.3176(4) 0.056(4) Uani 1 1 d . . .
H50A H 0.5615 -0.1611 0.3265 0.084 Uiso 1 1 calc R . .
H50B H 0.5507 -0.2310 0.3320 0.084 Uiso 1 1 calc R . .
H50C H 0.5053 -0.1835 0.3224 0.084 Uiso 1 1 calc R . .
C50B C 0.1087(5) 0.0518(6) 0.1709(4) 0.053(4) Uani 1 1 d . . .
H50D H 0.1302 0.0169 0.1810 0.079 Uiso 1 1 calc R . .
H50E H 0.0733 0.0403 0.1663 0.079 Uiso 1 1 calc R . .
H50F H 0.1167 0.0846 0.1901 0.079 Uiso 1 1 calc R . .
O1C O 0.4251(3) 0.2159(3) 0.1730(2) 0.0292(18) Uani 1 1 d . . .
O2C O 0.3871(3) 0.2829(4) 0.1043(2) 0.041(2) Uani 1 1 d . . .
O3C O 0.4875(3) 0.2308(4) 0.1124(2) 0.0342(19) Uani 1 1 d . . .
O4C O 0.4923(2) 0.1235(3) 0.1575(2) 0.0269(17) Uani 1 1 d . . .
N1C N 0.5422(4) 0.3584(5) 0.2528(4) 0.056(3) Uani 1 1 d . . .
C1C C 0.4368(4) 0.1890(5) 0.2405(3) 0.031(3) Uani 1 1 d . . .
C2C C 0.4155(4) 0.2276(5) 0.2075(3) 0.027(3) Uani 1 1 d . . .
C3C C 0.3815(4) 0.2762(5) 0.2101(4) 0.032(3) Uani 1 1 d . . .
C4C C 0.3712(4) 0.2839(5) 0.2474(3) 0.031(3) Uani 1 1 d . . .
H4C H 0.3502 0.3164 0.2503 0.037 Uiso 1 1 calc R . .
C5C C 0.3905(4) 0.2463(5) 0.2795(3) 0.029(3) Uani 1 1 d . . .
C6C C 0.4246(4) 0.1994(5) 0.2761(4) 0.034(3) Uani 1 1 d . . .
H6C H 0.4393 0.1748 0.2982 0.041 Uiso 1 1 calc R . .
C7C C 0.3765(5) 0.2522(6) 0.3193(4) 0.039(3) Uani 1 1 d . . .
C8C C 0.4255(5) 0.2540(7) 0.3556(4) 0.052(4) Uani 1 1 d . . .
H8C1 H 0.4434 0.2921 0.3554 0.077 Uiso 1 1 calc R . .
H8C2 H 0.4476 0.2202 0.3537 0.077 Uiso 1 1 calc R . .
H8C3 H 0.4157 0.2508 0.3800 0.077 Uiso 1 1 calc R . .
C9C C 0.3449(5) 0.3071(6) 0.3202(4) 0.043(3) Uani 1 1 d . . .
H9C1 H 0.3627 0.3433 0.3156 0.064 Uiso 1 1 calc R . .
H9C2 H 0.3384 0.3100 0.3459 0.064 Uiso 1 1 calc R . .
H9C3 H 0.3128 0.3036 0.2998 0.064 Uiso 1 1 calc R . .
C10C C 0.3460(6) 0.1926(6) 0.3240(4) 0.056(4) Uani 1 1 d . . .
H10G H 0.3452 0.1888 0.3513 0.085 Uiso 1 1 calc R . .
H10H H 0.3626 0.1572 0.3167 0.085 Uiso 1 1 calc R . .
H10I H 0.3116 0.1954 0.3069 0.085 Uiso 1 1 calc R . .
C11C C 0.3580(4) 0.3144(5) 0.1741(3) 0.031(3) Uani 1 1 d . . .
H11E H 0.3398 0.2871 0.1528 0.037 Uiso 1 1 calc R . .
H11F H 0.3328 0.3414 0.1802 0.037 Uiso 1 1 calc R . .
C12C C 0.3940(4) 0.3529(5) 0.1588(3) 0.027(3) Uani 1 1 d . . .
C13C C 0.4082(4) 0.3329(6) 0.1239(4) 0.043(3) Uani 1 1 d . . .
C14C C 0.4441(4) 0.3692(6) 0.1110(4) 0.037(3) Uani 1 1 d . . .
C15C C 0.4610(5) 0.4236(6) 0.1295(4) 0.044(3) Uani 1 1 d . . .
H15C H 0.4842 0.4467 0.1202 0.053 Uiso 1 1 calc R . .
C16C C 0.4451(4) 0.4466(5) 0.1619(4) 0.034(3) Uani 1 1 d . . .
C17C C 0.4127(5) 0.4078(6) 0.1753(4) 0.039(3) Uani 1 1 d . . .
H17C H 0.4030 0.4205 0.1976 0.047 Uiso 1 1 calc R . .
C18C C 0.4605(5) 0.5126(6) 0.1778(4) 0.051(4) Uani 1 1 d . . .
C19C C 0.4309(6) 0.5570(7) 0.1469(5) 0.076(5) Uani 1 1 d . . .
H19G H 0.3952 0.5457 0.1393 0.114 Uiso 1 1 calc R . .
H19H H 0.4438 0.5557 0.1239 0.114 Uiso 1 1 calc R . .
H19I H 0.4346 0.5979 0.1579 0.114 Uiso 1 1 calc R . .
C20C C 0.5195(5) 0.5213(6) 0.1856(5) 0.067(4) Uani 1 1 d . . .
H20G H 0.5292 0.5614 0.1968 0.101 Uiso 1 1 calc R . .
H20H H 0.5284 0.5174 0.1609 0.101 Uiso 1 1 calc R . .
H20I H 0.5373 0.4903 0.2040 0.101 Uiso 1 1 calc R . .
C21C C 0.4483(6) 0.5235(6) 0.2163(5) 0.061(4) Uani 1 1 d . . .
H21G H 0.4636 0.5616 0.2277 0.091 Uiso 1 1 calc R . .
H21H H 0.4617 0.4902 0.2343 0.091 Uiso 1 1 calc R . .
H21I H 0.4118 0.5258 0.2116 0.091 Uiso 1 1 calc R . .
C22C C 0.4633(5) 0.3466(6) 0.0756(3) 0.045(3) Uani 1 1 d . . .
H22E H 0.4623 0.3802 0.0571 0.054 Uiso 1 1 calc R . .
H22F H 0.4411 0.3139 0.0615 0.054 Uiso 1 1 calc R . .
C23C C 0.5187(5) 0.3225(6) 0.0917(3) 0.038(3) Uani 1 1 d . . .
C24C C 0.5279(4) 0.2643(5) 0.1100(3) 0.034(3) Uani 1 1 d . . .
C25C C 0.5766(4) 0.2411(6) 0.1239(3) 0.032(3) Uani 1 1 d . . .
C26C C 0.6189(4) 0.2758(6) 0.1190(3) 0.036(3) Uani 1 1 d . . .
H26C H 0.6519 0.2599 0.1280 0.043 Uiso 1 1 calc R . .
C27C C 0.6112(5) 0.3332(6) 0.1008(3) 0.042(3) Uani 1 1 d . . .
C28C C 0.5612(5) 0.3556(6) 0.0871(4) 0.046(3) Uani 1 1 d . . .
H28C H 0.5558 0.3938 0.0745 0.055 Uiso 1 1 calc R . .
C29C C 0.6569(5) 0.3707(7) 0.0938(4) 0.051(4) Uani 1 1 d . . .
C30C C 0.6583(7) 0.4338(8) 0.1120(5) 0.082(5) Uani 1 1 d U . .
H30G H 0.6627 0.4299 0.1402 0.123 Uiso 1 1 calc R . .
H30H H 0.6267 0.4549 0.0999 0.123 Uiso 1 1 calc R . .
H30I H 0.6865 0.4568 0.1076 0.123 Uiso 1 1 calc R . .
C31C C 0.7067(6) 0.3408(7) 0.1100(4) 0.069(4) Uani 1 1 d U . .
H31G H 0.7336 0.3685 0.1083 0.103 Uiso 1 1 calc R . .
H31H H 0.7083 0.3042 0.0948 0.103 Uiso 1 1 calc R . .
H31I H 0.7108 0.3299 0.1374 0.103 Uiso 1 1 calc R . .
C32C C 0.6492(5) 0.3770(7) 0.0482(4) 0.057(4) Uani 1 1 d . . .
H32G H 0.6774 0.3995 0.0435 0.085 Uiso 1 1 calc R . .
H32H H 0.6177 0.3986 0.0363 0.085 Uiso 1 1 calc R . .
H32I H 0.6476 0.3367 0.0365 0.085 Uiso 1 1 calc R . .
C33C C 0.5847(4) 0.1778(6) 0.1430(3) 0.034(3) Uani 1 1 d . . .
H33E H 0.6198 0.1653 0.1454 0.041 Uiso 1 1 calc R . .
H33F H 0.5623 0.1491 0.1249 0.041 Uiso 1 1 calc R . .
C34C C 0.5751(4) 0.1716(5) 0.1836(3) 0.030(3) Uani 1 1 d . . .
C35C C 0.5283(4) 0.1499(5) 0.1881(3) 0.026(3) Uani 1 1 d . . .
C36C C 0.5194(4) 0.1542(5) 0.2272(3) 0.028(3) Uani 1 1 d . . .
C37C C 0.5591(4) 0.1713(5) 0.2598(3) 0.028(3) Uani 1 1 d . . .
H37C H 0.5532 0.1717 0.2849 0.033 Uiso 1 1 calc R . .
C38C C 0.6089(4) 0.1885(5) 0.2569(3) 0.033(3) Uani 1 1 d . . .
C39C C 0.6148(4) 0.1891(5) 0.2164(4) 0.034(3) Uani 1 1 d . . .
H39C H 0.6459 0.2015 0.2126 0.041 Uiso 1 1 calc R . .
C40C C 0.6532(4) 0.2005(5) 0.2929(3) 0.033(3) Uani 1 1 d . . .
C41C C 0.6454(5) 0.2696(7) 0.3072(5) 0.072(5) Uani 1 1 d . . .
H41G H 0.6435 0.2978 0.2856 0.108 Uiso 1 1 calc R . .
H41H H 0.6738 0.2805 0.3295 0.108 Uiso 1 1 calc R . .
H41I H 0.6141 0.2717 0.3149 0.108 Uiso 1 1 calc R . .
C42C C 0.7049(5) 0.1986(8) 0.2861(4) 0.064(4) Uani 1 1 d . . .
H42G H 0.7098 0.1595 0.2748 0.095 Uiso 1 1 calc R . .
H42H H 0.7307 0.2042 0.3111 0.095 Uiso 1 1 calc R . .
H42I H 0.7077 0.2310 0.2680 0.095 Uiso 1 1 calc R . .
C43C C 0.6527(5) 0.1558(7) 0.3262(4) 0.057(4) Uani 1 1 d . . .
H43G H 0.6219 0.1618 0.3344 0.086 Uiso 1 1 calc R . .
H43H H 0.6821 0.1631 0.3485 0.086 Uiso 1 1 calc R . .
H43I H 0.6536 0.1144 0.3169 0.086 Uiso 1 1 calc R . .
C44C C 0.4692(4) 0.1346(5) 0.2340(3) 0.031(3) Uani 1 1 d . . .
H44E H 0.4761 0.1078 0.2572 0.037 Uiso 1 1 calc R . .
H44F H 0.4498 0.1112 0.2111 0.037 Uiso 1 1 calc R . .
C45C C 0.5447(7) 0.3347(7) 0.2150(5) 0.071(5) Uani 1 1 d . . .
H45C H 0.5202 0.3068 0.2009 0.085 Uiso 1 1 calc R . .
C46C C 0.5815(6) 0.3527(7) 0.2007(5) 0.058(4) Uani 1 1 d . . .
H46C H 0.5832 0.3380 0.1760 0.070 Uiso 1 1 calc R . .
C47C C 0.6188(6) 0.3939(7) 0.2218(5) 0.069(5) Uani 1 1 d . . .
H47C H 0.6461 0.4040 0.2117 0.083 Uiso 1 1 calc R . .
C48C C 0.6166(5) 0.4191(7) 0.2557(5) 0.058(4) Uani 1 1 d . . .
H48C H 0.6399 0.4495 0.2678 0.070 Uiso 1 1 calc R . .
C49C C 0.5793(5) 0.3997(6) 0.2727(4) 0.048(3) Uani 1 1 d . . .
H49C H 0.5790 0.4145 0.2977 0.057 Uiso 1 1 calc R . .
C50C C 0.5034(6) 0.3370(6) 0.2699(5) 0.067(4) Uani 1 1 d . . .
H50G H 0.4991 0.3661 0.2895 0.101 Uiso 1 1 calc R . .
H50H H 0.5132 0.2978 0.2823 0.101 Uiso 1 1 calc R . .
H50I H 0.4716 0.3328 0.2493 0.101 Uiso 1 1 calc R . .
U4 U 0.575774(19) 0.57623(3) 0.349636(17) 0.05341(15) Uani 1 1 d . . .
Cl4 Cl 0.49567(12) 0.65177(14) 0.33150(10) 0.0442(8) Uani 1 1 d . . .
Cl5 Cl 0.56753(17) 0.5645(2) 0.42185(12) 0.0843(13) Uani 1 1 d . . .
Cl6 Cl 0.65156(16) 0.4965(2) 0.36167(15) 0.0891(14) Uani 1 1 d . . .
Cl7 Cl 0.58612(16) 0.58881(18) 0.27798(12) 0.0701(11) Uani 1 1 d . . .
Cl8 Cl 0.51079(14) 0.48393(17) 0.32793(13) 0.0644(11) Uani 1 1 d . . .
Cl9 Cl 0.63611(16) 0.6727(2) 0.36949(13) 0.0815(13) Uani 1 1 d . . .
N1 N 0.6520(5) 0.0414(6) 0.1395(4) 0.075(4) Uani 1 1 d GU . .
C1 C 0.6576(5) 0.0401(6) 0.1011(4) 0.088(4) Uani 1 1 d GU . .
H1 H 0.6319 0.0232 0.0803 0.105 Uiso 1 1 calc R . .
C2 C 0.7016(6) 0.0643(8) 0.0937(4) 0.103(5) Uani 1 1 d GU . .
H2 H 0.7053 0.0634 0.0680 0.123 Uiso 1 1 calc R . .
C3 C 0.7400(5) 0.0897(8) 0.1248(5) 0.104(5) Uani 1 1 d GU . .
H3 H 0.7694 0.1058 0.1198 0.125 Uiso 1 1 calc R . .
C4 C 0.7344(5) 0.0909(7) 0.1632(4) 0.103(5) Uani 1 1 d GU . .
H4 H 0.7600 0.1079 0.1840 0.124 Uiso 1 1 calc R . .
C5 C 0.6904(6) 0.0668(7) 0.1706(3) 0.090(4) Uani 1 1 d GU . .
H5 H 0.6866 0.0676 0.1963 0.108 Uiso 1 1 calc R . .
N2 N 0.5072(3) 0.1270(4) -0.0064(3) 0.030(2) Uani 1 1 d . . .
C6 C 0.5084(4) 0.1833(5) 0.0099(3) 0.033(3) Uani 1 1 d . . .
H6 H 0.4780 0.2023 0.0108 0.040 Uiso 1 1 calc R . .
C7 C 0.5546(5) 0.2130(6) 0.0254(3) 0.037(3) Uani 1 1 d . . .
H7 H 0.5553 0.2515 0.0372 0.044 Uiso 1 1 calc R . .
C8 C 0.5994(5) 0.1858(5) 0.0235(3) 0.036(3) Uani 1 1 d . . .
H8 H 0.6306 0.2058 0.0340 0.043 Uiso 1 1 calc R . .
C9 C 0.5981(5) 0.1288(6) 0.0062(3) 0.043(3) Uani 1 1 d . . .
H9 H 0.6283 0.1104 0.0044 0.052 Uiso 1 1 calc R . .
C10 C 0.5500(4) 0.0980(6) -0.0092(3) 0.036(3) Uani 1 1 d . . .
H10 H 0.5484 0.0592 -0.0207 0.044 Uiso 1 1 calc R . .
C11 C 0.4573(4) 0.0935(5) -0.0208(3) 0.035(3) Uani 1 1 d . . .
H11G H 0.4596 0.0637 -0.0406 0.053 Uiso 1 1 calc R . .
H11H H 0.4304 0.1224 -0.0324 0.053 Uiso 1 1 calc R . .
H11I H 0.4497 0.0730 0.0013 0.053 Uiso 1 1 calc R . .
N3 N 0.3081(6) 0.2038(7) -0.1080(5) 0.088(4) Uani 1 1 d U . .
C12 C 0.3193(7) 0.1829(9) -0.0704(5) 0.081(4) Uani 1 1 d U . .
H12 H 0.3424 0.2062 -0.0510 0.097 Uiso 1 1 calc R . .
C13 C 0.3011(6) 0.1328(9) -0.0578(5) 0.075(4) Uani 1 1 d U . .
H13 H 0.3117 0.1199 -0.0314 0.089 Uiso 1 1 calc R . .
C14 C 0.2659(7) 0.1013(9) -0.0864(5) 0.087(4) Uani 1 1 d U . .
H14 H 0.2517 0.0651 -0.0799 0.105 Uiso 1 1 calc R . .
C15 C 0.2518(7) 0.1220(9) -0.1232(5) 0.085(4) Uani 1 1 d U . .
H15 H 0.2255 0.1017 -0.1418 0.102 Uiso 1 1 calc R . .
C16 C 0.2737(6) 0.1709(9) -0.1353(5) 0.080(4) Uani 1 1 d U . .
H16 H 0.2651 0.1818 -0.1622 0.096 Uiso 1 1 calc R . .
N4 N 0.2846(7) 0.3460(9) -0.0598(5) 0.075(5) Uani 0.50 1 d PGU . .
C17 C 0.2969(8) 0.4077(9) -0.0624(5) 0.071(5) Uani 0.50 1 d PGU . .
H17 H 0.2843 0.4290 -0.0863 0.085 Uiso 0.50 1 calc PR . .
C18 C 0.3279(8) 0.4378(7) -0.0291(6) 0.076(5) Uani 0.50 1 d PGU . .
H18 H 0.3362 0.4791 -0.0308 0.092 Uiso 0.50 1 calc PR . .
C19 C 0.3467(7) 0.4060(9) 0.0066(5) 0.071(5) Uani 0.50 1 d PGU . .
H19 H 0.3675 0.4261 0.0289 0.085 Uiso 0.50 1 calc PR . .
C20 C 0.3344(7) 0.3443(9) 0.0091(4) 0.059(5) Uani 0.50 1 d PGU . .
H20 H 0.3469 0.3230 0.0331 0.071 Uiso 0.50 1 calc PR . .
C21 C 0.3033(7) 0.3142(7) -0.0241(6) 0.063(5) Uani 0.50 1 d PGU . .
H21 H 0.2951 0.2729 -0.0224 0.076 Uiso 0.50 1 calc PR . .
N5 N 0.2355(8) 0.7929(9) -0.0411(4) 0.077(5) Uani 0.50 1 d PGU . .
C22 C 0.2061(7) 0.8231(9) -0.0201(6) 0.074(5) Uani 0.50 1 d PGU . .
H22 H 0.1770 0.8449 -0.0338 0.089 Uiso 0.50 1 calc PR . .
C23 C 0.2201(8) 0.8208(9) 0.0214(6) 0.074(5) Uani 0.50 1 d PGU . .
H23 H 0.2004 0.8410 0.0355 0.089 Uiso 0.50 1 calc PR . .
C24 C 0.2637(8) 0.7882(10) 0.0419(4) 0.074(5) Uani 0.50 1 d PGU . .
H24 H 0.2731 0.7866 0.0696 0.089 Uiso 0.50 1 calc PR . .
C25 C 0.2931(7) 0.7579(9) 0.0208(6) 0.074(5) Uani 0.50 1 d PGU . .
H25 H 0.3222 0.7361 0.0345 0.089 Uiso 0.50 1 calc PR . .
C26 C 0.2791(7) 0.7603(9) -0.0207(6) 0.076(5) Uani 0.50 1 d PGU . .
H26 H 0.2988 0.7400 -0.0348 0.091 Uiso 0.50 1 calc PR . .
N6 N 0.7275(6) 0.5535(6) 0.1672(3) 0.120(4) Uani 1 1 d GU . .
C27 C 0.6854(5) 0.5829(6) 0.1743(4) 0.128(5) Uani 1 1 d GU . .
H27 H 0.6658 0.6100 0.1554 0.154 Uiso 1 1 calc R . .
C28 C 0.6725(5) 0.5719(7) 0.2096(5) 0.130(5) Uani 1 1 d GU . .
H28 H 0.6443 0.5916 0.2143 0.156 Uiso 1 1 calc R . .
C29 C 0.7017(6) 0.5314(7) 0.2377(4) 0.132(5) Uani 1 1 d GU . .
H29 H 0.6931 0.5240 0.2614 0.159 Uiso 1 1 calc R . .
C30 C 0.7439(6) 0.5020(6) 0.2307(4) 0.124(5) Uani 1 1 d GU . .
H30 H 0.7634 0.4749 0.2495 0.149 Uiso 1 1 calc R . .
C31 C 0.7568(5) 0.5130(6) 0.1954(4) 0.114(5) Uani 1 1 d GU . .
H31 H 0.7850 0.4933 0.1906 0.137 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A U1 O1A 96.1(3) . . ?
O3A U1 O4C 170.20(18) . . ?
O1A U1 O4C 86.5(2) . . ?
O3A U1 O1 120.4(3) . . ?
O1A U1 O1 114.2(3) . . ?
O4C U1 O1 66.50(17) . . ?
O3A U1 O2A 80.6(3) . . ?
O1A U1 O2A 76.3(3) . . ?
O4C U1 O2A 90.85(17) . . ?
O1 U1 O2A 153.3(2) . . ?
O3A U1 O4A 75.5(2) . . ?
O1A U1 O4A 78.1(2) . . ?
O4C U1 O4A 114.32(16) . . ?
O1 U1 O4A 63.5(2) . . ?
O2A U1 O4A 142.6(2) . . ?
O3A U1 Cl1 83.8(2) . . ?
O1A U1 Cl1 156.18(19) . . ?
O4C U1 Cl1 90.05(17) . . ?
O1 U1 Cl1 85.67(17) . . ?
O2A U1 Cl1 80.17(18) . . ?
O4A U1 Cl1 124.42(17) . . ?
U2 U1 U3 58.410(10) . . ?
O3B U2 O1B 95.4(3) . . ?
O3B U2 O2B 82.2(3) . . ?
O1B U2 O2B 79.7(3) . . ?
O3B U2 O1 117.5(3) . . ?
O1B U2 O1 112.6(3) . . ?
O2B U2 O1 154.1(3) . . ?
O3B U2 O4A 171.5(3) . . ?
O1B U2 O4A 84.4(2) . . ?
O2B U2 O4A 89.4(3) . . ?
O1 U2 O4A 70.1(2) . . ?
O3B U2 O4B 72.5(3) . . ?
O1B U2 O4B 73.6(2) . . ?
O2B U2 O4B 140.8(2) . . ?
O1 U2 O4B 64.8(2) . . ?
O4A U2 O4B 115.4(2) . . ?
O3B U2 Cl2 84.6(2) . . ?
O1B U2 Cl2 163.5(2) . . ?
O2B U2 Cl2 83.9(2) . . ?
O1 U2 Cl2 81.7(2) . . ?
O4A U2 Cl2 93.19(18) . . ?
O4B U2 Cl2 121.68(16) . . ?
U3 U2 U1 61.872(11) . . ?
O3C U3 O1C 93.2(3) . . ?
O3C U3 O4B 169.4(2) . . ?
O1C U3 O4B 86.28(18) . . ?
O3C U3 O1 119.3(2) . . ?
O1C U3 O1 116.5(2) . . ?
O4B U3 O1 70.1(2) . . ?
O3C U3 O2C 82.0(3) . . ?
O1C U3 O2C 77.0(3) . . ?
O4B U3 O2C 87.54(18) . . ?
O1 U3 O2C 151.97(19) . . ?
O3C U3 O4C 73.9(3) . . ?
O1C U3 O4C 76.0(2) . . ?
O4B U3 O4C 116.14(18) . . ?
O1 U3 O4C 65.24(16) . . ?
O2C U3 O4C 142.4(2) . . ?
O3C U3 Cl3 85.9(2) . . ?
O1C U3 Cl3 157.61(19) . . ?
O4B U3 Cl3 90.54(18) . . ?
O1 U3 Cl3 82.85(19) . . ?
O2C U3 Cl3 80.68(19) . . ?
O4C U3 Cl3 124.77(16) . . ?
U2 U3 U1 59.718(11) . . ?
U2 O1 U3 119.8(3) . . ?
U2 O1 U1 117.3(3) . . ?
U3 O1 U1 117.8(3) . . ?
C2A O1A U1 172.2(7) . . ?
C2B O1B U2 171.2(7) . . ?
C13A O2A U1 125.1(6) . . ?
C13B O2B U2 130.0(6) . . ?
C24A O3A U1 176.5(7) . . ?
C24B O3B U2 172.8(8) . . ?
C35B O4B U3 135.7(6) . . ?
C35B O4B U2 120.5(6) . . ?
U3 O4B U2 103.6(3) . . ?
C35A O4A U2 131.7(6) . . ?
C35A O4A U1 120.6(5) . . ?
U2 O4A U1 107.6(3) . . ?
C45A N1A C49A 119.2(11) . . ?
C45A N1A C50A 120.4(10) . . ?
C49A N1A C50A 120.4(10) . . ?
C45B N1B C49B 119.6(10) . . ?
C45B N1B C50B 123.1(10) . . ?
C49B N1B C50B 117.3(10) . . ?
C6B C1B C2B 119.1(10) . . ?
C6B C1B C44B 123.2(10) . . ?
C2B C1B C44B 117.7(10) . . ?
C6A C1A C2A 120.4(10) . . ?
C6A C1A C44A 121.3(9) . . ?
C2A C1A C44A 118.2(9) . . ?
O1B C2B C3B 121.4(10) . . ?
O1B C2B C1B 119.2(9) . . ?
C3B C2B C1B 119.2(9) . . ?
O1A C2A C1A 118.4(9) . . ?
O1A C2A C3A 121.0(9) . . ?
C1A C2A C3A 120.4(10) . . ?
C4A C3A C2A 118.1(10) . . ?
C4A C3A C11A 123.3(10) . . ?
C2A C3A C11A 118.7(10) . . ?
C4B C3B C2B 118.9(9) . . ?
C4B C3B C11B 122.2(10) . . ?
C2B C3B C11B 119.0(9) . . ?
C3B C4B C5B 121.9(10) . . ?
C5A C4A C3A 123.9(11) . . ?
C6B C5B C4B 117.6(10) . . ?
C6B C5B C7B 120.6(9) . . ?
C4B C5B C7B 121.6(9) . . ?
C4A C5A C6A 115.6(11) . . ?
C4A C5A C7A 125.2(10) . . ?
C6A C5A C7A 119.2(10) . . ?
C5B C6B C1B 123.2(10) . . ?
C1A C6A C5A 121.5(11) . . ?
C5B C7B C8B 109.4(9) . . ?
C5B C7B C10B 109.5(9) . . ?
C8B C7B C10B 108.3(10) . . ?
C5B C7B C9B 114.0(9) . . ?
C8B C7B C9B 107.9(9) . . ?
C10B C7B C9B 107.5(9) . . ?
C9A C7A C10A 107.3(12) . . ?
C9A C7A C8A 111.6(12) . . ?
C10A C7A C8A 109.9(12) . . ?
C9A C7A C5A 105.9(11) . . ?
C10A C7A C5A 111.3(10) . . ?
C8A C7A C5A 110.7(10) . . ?
C3A C11A C12A 116.2(9) . . ?
C3B C11B C12B 113.3(9) . . ?
C13A C12A C17A 120.0(11) . . ?
C13A C12A C11A 122.0(10) . . ?
C17A C12A C11A 118.0(10) . . ?
C17B C12B C13B 119.7(10) . . ?
C17B C12B C11B 120.4(9) . . ?
C13B C12B C11B 119.9(9) . . ?
O2B C13B C14B 120.8(10) . . ?
O2B C13B C12B 121.0(9) . . ?
C14B C13B C12B 118.1(10) . . ?
C12A C13A O2A 121.9(10) . . ?
C12A C13A C14A 122.6(11) . . ?
O2A C13A C14A 115.5(10) . . ?
C15B C14B C13B 121.9(10) . . ?
C15B C14B C22B 118.1(10) . . ?
C13B C14B C22B 120.0(10) . . ?
C13A C14A C15A 115.2(10) . . ?
C13A C14A C22A 125.9(10) . . ?
C15A C14A C22A 118.9(11) . . ?
C14B C15B C16B 120.5(10) . . ?
C16A C15A C14A 124.5(11) . . ?
C15A C16A C17A 115.1(10) . . ?
C15A C16A C18A 122.7(10) . . ?
C17A C16A C18A 121.8(10) . . ?
C17B C16B C15B 116.2(10) . . ?
C17B C16B C18B 120.9(10) . . ?
C15B C16B C18B 122.4(9) . . ?
C12B C17B C16B 123.5(10) . . ?
C12A C17A C16A 122.3(11) . . ?
C16B C18B C19B 111.5(10) . . ?
C16B C18B C20B 111.1(10) . . ?
C19B C18B C20B 106.8(11) . . ?
C16B C18B C21B 106.7(10) . . ?
C19B C18B C21B 110.7(11) . . ?
C20B C18B C21B 110.0(10) . . ?
C16A C18A C20A 113.9(9) . . ?
C16A C18A C21A 112.1(9) . . ?
C20A C18A C21A 106.0(10) . . ?
C16A C18A C19A 107.3(9) . . ?
C20A C18A C19A 109.2(10) . . ?
C21A C18A C19A 108.3(10) . . ?
C23B C22B C14B 113.7(9) . . ?
C14A C22A C23A 112.1(9) . . ?
C28B C23B C24B 115.6(11) . . ?
C28B C23B C22B 124.6(11) . . ?
C24B C23B C22B 119.7(10) . . ?
C24A C23A C28A 117.0(10) . . ?
C24A C23A C22A 120.7(10) . . ?
C28A C23A C22A 122.3(10) . . ?
O3B C24B C25B 118.7(10) . . ?
O3B C24B C23B 118.9(10) . . ?
C25B C24B C23B 122.4(10) . . ?
O3A C24A C25A 120.9(9) . . ?
O3A C24A C23A 117.3(10) . . ?
C25A C24A C23A 121.8(10) . . ?
C24B C25B C26B 117.3(11) . . ?
C24B C25B C33B 120.8(10) . . ?
C26B C25B C33B 121.9(10) . . ?
C24A C25A C26A 120.0(10) . . ?
C24A C25A C33A 118.0(10) . . ?
C26A C25A C33A 122.0(10) . . ?
C25B C26B C27B 122.1(11) . . ?
C25A C26A C27A 122.0(11) . . ?
C28B C27B C26B 116.3(11) . . ?
C28B C27B C29B 125.7(11) . . ?
C26B C27B C29B 117.9(11) . . ?
C28A C27A C26A 116.2(10) . . ?
C28A C27A C29A 120.4(10) . . ?
C26A C27A C29A 123.4(10) . . ?
C27B C28B C23B 126.3(12) . . ?
C27A C28A C23A 123.0(10) . . ?
C32B C29B C31B 108.5(13) . . ?
C32B C29B C27B 109.6(10) . . ?
C31B C29B C27B 109.6(10) . . ?
C32B C29B C30B 114.4(12) . . ?
C31B C29B C30B 106.6(12) . . ?
C27B C29B C30B 107.9(11) . . ?
C32A C29A C27A 108.8(10) . . ?
C32A C29A C30A 107.8(11) . . ?
C27A C29A C30A 114.3(11) . . ?
C32A C29A C31A 110.9(11) . . ?
C27A C29A C31A 109.6(10) . . ?
C30A C29A C31A 105.4(11) . . ?
C34B C33B C25B 113.4(9) . . ?
C34A C33A C25A 112.6(9) . . ?
C35B C34B C39B 119.3(9) . . ?
C35B C34B C33B 123.7(10) . . ?
C39B C34B C33B 117.0(10) . . ?
C39A C34A C35A 116.3(10) . . ?
C39A C34A C33A 119.0(10) . . ?
C35A C34A C33A 124.7(10) . . ?
C34A C35A C36A 122.3(10) . . ?
C34A C35A O4A 118.6(9) . . ?
C36A C35A O4A 119.0(9) . . ?
C34B C35B O4B 121.7(9) . . ?
C34B C35B C36B 120.8(9) . . ?
O4B C35B C36B 117.5(9) . . ?
C35A C36A C37A 117.0(10) . . ?
C35A C36A C44A 124.7(10) . . ?
C37A C36A C44A 118.3(9) . . ?
C37B C36B C35B 116.5(10) . . ?
C37B C36B C44B 119.6(10) . . ?
C35B C36B C44B 123.9(9) . . ?
C38A C37A C36A 122.1(10) . . ?
C38B C37B C36B 122.9(11) . . ?
C39A C38A C37A 115.3(10) . . ?
C39A C38A C40A 124.6(10) . . ?
C37A C38A C40A 120.1(10) . . ?
C37B C38B C39B 119.5(10) . . ?
C37B C38B C40B 120.5(11) . . ?
C39B C38B C40B 120.0(10) . . ?
C34A C39A C38A 126.4(11) . . ?
C34B C39B C38B 120.7(10) . . ?
C41A C40A C43A 107.0(11) . . ?
C41A C40A C42A 108.2(11) . . ?
C43A C40A C42A 109.9(10) . . ?
C41A C40A C38A 112.8(10) . . ?
C43A C40A C38A 110.4(10) . . ?
C42A C40A C38A 108.5(10) . . ?
C43B C40B C42B 108.3(10) . . ?
C43B C40B C41B 107.2(10) . . ?
C42B C40B C41B 108.2(10) . . ?
C43B C40B C38B 110.2(10) . . ?
C42B C40B C38B 110.3(10) . . ?
C41B C40B C38B 112.5(10) . . ?
C36B C44B C1B 113.0(8) . . ?
C36A C44A C1A 113.1(8) . . ?
N1A C45A C46A 120.0(12) . . ?
N1B C45B C46B 122.7(11) . . ?
C47A C46A C45A 121.3(12) . . ?
C47B C46B C45B 117.9(11) . . ?
C46A C47A C48A 119.7(12) . . ?
C48B C47B C46B 120.3(12) . . ?
C49A C48A C47A 117.9(12) . . ?
C49B C48B C47B 120.9(12) . . ?
N1A C49A C48A 121.8(11) . . ?
C48B C49B N1B 118.5(11) . . ?
C2C O1C U3 163.5(6) . . ?
C13C O2C U3 126.0(7) . . ?
C24C O3C U3 174.7(8) . . ?
C35C O4C U1 129.1(6) . . ?
C35C O4C U3 121.4(6) . . ?
U1 O4C U3 109.5(3) . . ?
C49C N1C C45C 118.8(13) . . ?
C49C N1C C50C 121.4(13) . . ?
C45C N1C C50C 119.7(14) . . ?
C6C C1C C2C 119.2(10) . . ?
C6C C1C C44C 123.3(10) . . ?
C2C C1C C44C 117.4(10) . . ?
O1C C2C C1C 119.3(9) . . ?
O1C C2C C3C 119.6(11) . . ?
C1C C2C C3C 121.0(10) . . ?
C4C C3C C2C 116.3(11) . . ?
C4C C3C C11C 124.2(10) . . ?
C2C C3C C11C 119.5(11) . . ?
C5C C4C C3C 123.6(11) . . ?
C4C C5C C6C 118.5(11) . . ?
C4C C5C C7C 123.6(10) . . ?
C6C C5C C7C 117.9(10) . . ?
C1C C6C C5C 121.3(11) . . ?
C9C C7C C5C 112.2(10) . . ?
C9C C7C C8C 109.4(10) . . ?
C5C C7C C8C 111.4(9) . . ?
C9C C7C C10C 109.7(10) . . ?
C5C C7C C10C 107.2(10) . . ?
C8C C7C C10C 106.9(11) . . ?
C12C C11C C3C 116.3(9) . . ?
C17C C12C C13C 117.8(10) . . ?
C17C C12C C11C 123.0(10) . . ?
C13C C12C C11C 119.2(10) . . ?
O2C C13C C14C 121.8(12) . . ?
O2C C13C C12C 120.3(10) . . ?
C14C C13C C12C 117.9(12) . . ?
C15C C14C C13C 120.1(12) . . ?
C15C C14C C22C 120.6(11) . . ?
C13C C14C C22C 119.3(12) . . ?
C14C C15C C16C 123.3(11) . . ?
C17C C16C C15C 114.7(11) . . ?
C17C C16C C18C 125.0(11) . . ?
C15C C16C C18C 120.2(10) . . ?
C12C C17C C16C 125.8(11) . . ?
C21C C18C C19C 109.6(12) . . ?
C21C C18C C16C 111.4(10) . . ?
C19C C18C C16C 107.4(12) . . ?
C21C C18C C20C 107.3(13) . . ?
C19C C18C C20C 111.5(11) . . ?
C16C C18C C20C 109.7(11) . . ?
C14C C22C C23C 109.1(9) . . ?
C24C C23C C28C 117.7(11) . . ?
C24C C23C C22C 120.0(10) . . ?
C28C C23C C22C 122.2(11) . . ?
O3C C24C C25C 120.3(11) . . ?
O3C C24C C23C 118.3(10) . . ?
C25C C24C C23C 121.4(10) . . ?
C24C C25C C26C 119.6(11) . . ?
C24C C25C C33C 119.6(10) . . ?
C26C C25C C33C 120.8(10) . . ?
C27C C26C C25C 120.6(11) . . ?
C28C C27C C26C 118.5(11) . . ?
C28C C27C C29C 120.2(12) . . ?
C26C C27C C29C 121.2(11) . . ?
C27C C28C C23C 122.3(12) . . ?
C31C C29C C30C 109.2(12) . . ?
C31C C29C C32C 106.3(12) . . ?
C30C C29C C32C 109.6(12) . . ?
C31C C29C C27C 113.2(12) . . ?
C30C C29C C27C 109.8(12) . . ?
C32C C29C C27C 108.7(10) . . ?
C25C C33C C34C 116.7(9) . . ?
C39C C34C C35C 121.2(10) . . ?
C39C C34C C33C 116.8(10) . . ?
C35C C34C C33C 122.0(10) . . ?
O4C C35C C34C 122.0(10) . . ?
O4C C35C C36C 119.5(9) . . ?
C34C C35C C36C 118.5(10) . . ?
C37C C36C C35C 119.5(9) . . ?
C37C C36C C44C 118.7(10) . . ?
C35C C36C C44C 121.6(10) . . ?
C36C C37C C38C 123.2(10) . . ?
C37C C38C C39C 115.4(10) . . ?
C37C C38C C40C 122.5(10) . . ?
C39C C38C C40C 121.9(10) . . ?
C34C C39C C38C 121.6(10) . . ?
C42C C40C C38C 115.7(10) . . ?
C42C C40C C43C 108.3(11) . . ?
C38C C40C C43C 110.8(10) . . ?
C42C C40C C41C 106.6(11) . . ?
C38C C40C C41C 106.0(9) . . ?
C43C C40C C41C 109.2(11) . . ?
C36C C44C C1C 112.9(9) . . ?
C46C C45C N1C 118.9(16) . . ?
C45C C46C C47C 120.9(16) . . ?
C48C C47C C46C 122.2(17) . . ?
C47C C48C C49C 118.8(16) . . ?
C48C C49C N1C 120.2(13) . . ?
Cl5 U4 Cl7 178.73(14) . . ?
Cl5 U4 Cl6 93.15(15) . . ?
Cl7 U4 Cl6 86.23(14) . . ?
Cl5 U4 Cl9 92.17(14) . . ?
Cl7 U4 Cl9 86.77(14) . . ?
Cl6 U4 Cl9 94.65(15) . . ?
Cl5 U4 Cl8 88.45(14) . . ?
Cl7 U4 Cl8 92.65(13) . . ?
Cl6 U4 Cl8 88.62(13) . . ?
Cl9 U4 Cl8 176.64(13) . . ?
Cl5 U4 Cl4 90.35(13) . . ?
Cl7 U4 Cl4 90.35(11) . . ?
Cl6 U4 Cl4 175.01(14) . . ?
Cl9 U4 Cl4 88.76(12) . . ?
Cl8 U4 Cl4 87.93(10) . . ?
C1 N1 C5 120.0 . . ?
C2 C1 N1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C6 N2 C10 122.3(10) . . ?
C6 N2 C11 119.7(9) . . ?
C10 N2 C11 117.9(9) . . ?
N2 C6 C7 120.2(10) . . ?
C8 C7 C6 120.1(12) . . ?
C7 C8 C9 119.6(12) . . ?
C8 C9 C10 119.7(12) . . ?
N2 C10 C9 118.0(11) . . ?
C16 N3 C12 115.9(18) . . ?
C13 C12 N3 127(2) . . ?
C12 C13 C14 115.1(19) . . ?
C15 C14 C13 120(2) . . ?
C14 C15 C16 123(2) . . ?
C15 C16 N3 118.8(18) . . ?
C17 N4 C21 120.0 . . ?
N4 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C20 C21 N4 120.0 . . ?
C22 N5 C26 120.0 . . ?
C23 C22 N5 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 N5 120.0 . . ?
C27 N6 C31 120.0 . . ?
C28 C27 N6 120.0 . . ?
C27 C28 C29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C30 C31 N6 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3A 2.143(7) . ?
U1 O1A 2.148(7) . ?
U1 O4C 2.326(7) . ?
U1 O1 2.363(6) . ?
U1 O2A 2.372(7) . ?
U1 O4A 2.493(7) . ?
U1 Cl1 2.714(3) . ?
U1 U2 3.8648(6) . ?
U1 U3 3.9468(6) . ?
U2 O3B 2.097(7) . ?
U2 O1B 2.133(7) . ?
U2 O2B 2.155(7) . ?
U2 O1 2.160(7) . ?
U2 O4A 2.292(7) . ?
U2 O4B 2.601(7) . ?
U2 Cl2 2.674(3) . ?
U2 U3 3.8122(6) . ?
U3 O3C 2.109(7) . ?
U3 O1C 2.113(7) . ?
U3 O4B 2.243(7) . ?
U3 O1 2.247(7) . ?
U3 O2C 2.286(9) . ?
U3 O4C 2.506(7) . ?
U3 Cl3 2.687(3) . ?
Cl1 N2 3.192(8) . ?
O1A C2A 1.328(12) . ?
O1B C2B 1.287(11) . ?
O2A C13A 1.420(13) . ?
O2A N1 2.685(14) . ?
O2B C13B 1.368(12) . ?
O3A C24A 1.344(12) . ?
O3B C24B 1.357(12) . ?
O4B C35B 1.392(11) . ?
O4A C35A 1.431(12) . ?
N1A C45A 1.346(14) . ?
N1A C49A 1.357(15) . ?
N1A C50A 1.484(15) . ?
N1B C45B 1.302(14) . ?
N1B C49B 1.388(14) . ?
N1B C50B 1.490(15) . ?
C1B C6B 1.399(14) . ?
C1B C2B 1.429(15) . ?
C1B C44B 1.507(14) . ?
C1A C6A 1.363(14) . ?
C1A C2A 1.386(14) . ?
C1A C44A 1.554(14) . ?
C2B C3B 1.418(14) . ?
C2A C3A 1.395(15) . ?
C3A C4A 1.385(14) . ?
C3A C11A 1.511(14) . ?
C3B C4B 1.411(14) . ?
C3B C11B 1.520(14) . ?
C4B C5B 1.421(14) . ?
C4A C5A 1.384(15) . ?
C5B C6B 1.371(14) . ?
C5B C7B 1.520(15) . ?
C5A C6A 1.438(15) . ?
C5A C7A 1.537(16) . ?
C7B C8B 1.544(16) . ?
C7B C10B 1.554(16) . ?
C7B C9B 1.561(15) . ?
C7A C9A 1.50(2) . ?
C7A C10A 1.502(9) . ?
C7A C8A 1.531(19) . ?
C11A C12A 1.538(15) . ?
C11B C12B 1.524(14) . ?
C12A C13A 1.324(15) . ?
C12A C17A 1.393(15) . ?
C12B C17B 1.356(14) . ?
C12B C13B 1.411(14) . ?
C13B C14B 1.403(15) . ?
C13A C14A 1.418(15) . ?
C14B C15B 1.367(15) . ?
C14B C22B 1.543(15) . ?
C14A C15A 1.426(14) . ?
C14A C22A 1.472(15) . ?
C15B C16B 1.427(15) . ?
C15A C16A 1.376(15) . ?
C16A C17A 1.416(15) . ?
C16A C18A 1.520(15) . ?
C16B C17B 1.408(14) . ?
C16B C18B 1.529(16) . ?
C18B C19B 1.554(16) . ?
C18B C20B 1.553(17) . ?
C18B C21B 1.584(18) . ?
C18A C20A 1.542(16) . ?
C18A C21A 1.555(16) . ?
C18A C19A 1.562(15) . ?
C22B C23B 1.529(16) . ?
C22A C23A 1.534(15) . ?
C23B C28B 1.383(16) . ?
C23B C24B 1.406(15) . ?
C23A C24A 1.393(15) . ?
C23A C28A 1.429(15) . ?
C24B C25B 1.399(15) . ?
C24A C25A 1.369(15) . ?
C25B C26B 1.397(14) . ?
C25B C33B 1.501(15) . ?
C25A C26A 1.376(15) . ?
C25A C33A 1.539(14) . ?
C26B C27B 1.418(15) . ?
C26A C27A 1.424(15) . ?
C27B C28B 1.344(16) . ?
C27B C29B 1.551(15) . ?
C27A C28A 1.385(15) . ?
C27A C29A 1.517(16) . ?
C29B C32B 1.483(17) . ?
C29B C31B 1.549(19) . ?
C29B C30B 1.567(19) . ?
C29A C32A 1.511(17) . ?
C29A C30A 1.542(18) . ?
C29A C31A 1.573(17) . ?
C33B C34B 1.489(14) . ?
C33A C34A 1.492(14) . ?
C34B C35B 1.376(14) . ?
C34B C39B 1.407(15) . ?
C34A C39A 1.354(14) . ?
C34A C35A 1.375(14) . ?
C35A C36A 1.378(14) . ?
C35B C36B 1.465(14) . ?
C36A C37A 1.416(14) . ?
C36A C44A 1.505(14) . ?
C36B C37B 1.420(14) . ?
C36B C44B 1.468(14) . ?
C37A C38A 1.380(14) . ?
C37B C38B 1.344(15) . ?
C38A C39A 1.362(14) . ?
C38A C40A 1.554(15) . ?
C38B C39B 1.429(15) . ?
C38B C40B 1.560(15) . ?
C40A C41A 1.504(17) . ?
C40A C43A 1.510(17) . ?
C40A C42A 1.534(17) . ?
C40B C43B 1.527(16) . ?
C40B C42B 1.552(16) . ?
C40B C41B 1.568(17) . ?
C45A C46A 1.398(16) . ?
C45B C46B 1.357(15) . ?
C46A C47A 1.305(16) . ?
C46B C47B 1.356(15) . ?
C47A C48A 1.417(16) . ?
C47B C48B 1.346(16) . ?
C48A C49A 1.369(16) . ?
C48B C49B 1.344(16) . ?
O1C C2C 1.325(12) . ?
O2C C13C 1.325(15) . ?
O3C C24C 1.335(12) . ?
O4C C35C 1.357(12) . ?
N1C C49C 1.382(16) . ?
N1C C45C 1.432(18) . ?
N1C C50C 1.424(17) . ?
C1C C6C 1.388(15) . ?
C1C C2C 1.409(15) . ?
C1C C44C 1.527(15) . ?
C2C C3C 1.420(14) . ?
C3C C4C 1.414(15) . ?
C3C C11C 1.491(15) . ?
C4C C5C 1.364(15) . ?
C5C C6C 1.401(15) . ?
C5C C7C 1.542(15) . ?
C7C C9C 1.473(15) . ?
C7C C8C 1.559(17) . ?
C7C C10C 1.568(17) . ?
C11C C12C 1.490(14) . ?
C12C C17C 1.359(15) . ?
C12C C13C 1.439(16) . ?
C13C C14C 1.419(15) . ?
C14C C15C 1.361(16) . ?
C14C C22C 1.545(16) . ?
C15C C16C 1.408(16) . ?
C16C C17C 1.389(15) . ?
C16C C18C 1.549(17) . ?
C18C C21C 1.487(18) . ?
C18C C19C 1.499(19) . ?
C18C C20C 1.557(18) . ?
C22C C23C 1.542(16) . ?
C23C C24C 1.406(16) . ?
C23C C28C 1.403(16) . ?
C24C C25C 1.371(15) . ?
C25C C26C 1.420(15) . ?
C25C C33C 1.514(16) . ?
C26C C27C 1.387(17) . ?
C27C C28C 1.394(17) . ?
C27C C29C 1.556(16) . ?
C29C C31C 1.463(19) . ?
C29C C30C 1.50(2) . ?
C29C C32C 1.550(17) . ?
C33C C34C 1.514(14) . ?
C34C C39C 1.388(15) . ?
C34C C35C 1.401(14) . ?
C35C C36C 1.454(14) . ?
C36C C37C 1.382(15) . ?
C36C C44C 1.503(14) . ?
C37C C38C 1.431(14) . ?
C38C C39C 1.464(15) . ?
C38C C40C 1.498(15) . ?
C40C C42C 1.486(16) . ?
C40C C43C 1.516(17) . ?
C40C C41C 1.613(18) . ?
C45C C46C 1.29(2) . ?
C46C C47C 1.40(2) . ?
C47C C48C 1.315(19) . ?
C48C C49C 1.371(18) . ?
U4 Cl5 2.600(4) . ?
U4 Cl7 2.603(4) . ?
U4 Cl6 2.629(4) . ?
U4 Cl9 2.629(4) . ?
U4 Cl8 2.635(4) . ?
U4 Cl4 2.653(3) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
N2 C6 1.346(13) . ?
N2 C10 1.345(14) . ?
N2 C11 1.495(13) . ?
C6 C7 1.376(15) . ?
C7 C8 1.369(16) . ?
C8 C9 1.371(16) . ?
C9 C10 1.429(16) . ?
N3 C16 1.34(2) . ?
N3 C12 1.34(2) . ?
C12 C13 1.32(2) . ?
C13 C14 1.36(2) . ?
C14 C15 1.31(2) . ?
C15 C16 1.34(2) . ?
N4 C17 1.3900 . ?
N4 C21 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
N5 C22 1.3900 . ?
N5 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
N6 C27 1.3900 . ?
N6 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
