#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/25/4342518.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_4342518
loop_
_publ_author_name
'Thuéry, Pierre'
'Rivière, Eric'
'Harrowfield, Jack'
_publ_section_title
;
 Uranyl and uranyl-3d block cation complexes with
 1,3-adamantanedicarboxylate: crystal structures, luminescence, and
 magnetic properties.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2838
_journal_page_last               2850
_journal_paper_doi               10.1021/ic503004j
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_sum            'C40 H61 N2 O17.5 U2'
_chemical_formula_weight         1325.97
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.546(2)
_cell_angle_beta                 105.075(3)
_cell_angle_gamma                106.267(3)
_cell_formula_units_Z            2
_cell_length_a                   12.3331(7)
_cell_length_b                   14.7388(8)
_cell_length_c                   14.9946(8)
_cell_measurement_reflns_used    90218
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.92
_cell_volume                     2223.6(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'2 φ and 10 ω scans with 2° steps (596 frames)'
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            90218
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.349
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         16727
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+6.1688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                14795
_reflns_number_total             16727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503004j_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4342516--4342524.cif.'
_cod_original_formula_sum        'C40 H61 N2 O17.50 U2'
_cod_database_code               4342518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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
U1 U 0.44523(3) 1.03342(3) 1.45241(3) 0.02318(10) Uani 1 1 d .
U2 U 0.65923(3) 0.79601(3) 0.86780(3) 0.02389(10) Uani 1 1 d .
U3 U 0.69015(3) 0.45513(3) 0.20302(3) 0.02288(10) Uani 1 1 d .
U4 U 0.13737(3) -0.31540(3) -0.19171(3) 0.02536(10) Uani 1 1 d .
O1 O 0.5527(8) 1.0751(7) 1.5780(6) 0.036(2) Uani 1 1 d .
O2 O 0.3370(9) 0.9878(7) 1.3253(7) 0.043(2) Uani 1 1 d .
O3 O 0.7932(7) 0.7818(7) 0.9254(6) 0.0308(19) Uani 1 1 d .
O4 O 0.5244(8) 0.8107(7) 0.8127(7) 0.038(2) Uani 1 1 d .
O5 O 0.7958(8) 0.4247(7) 0.2782(7) 0.039(2) Uani 1 1 d .
O6 O 0.5878(9) 0.4878(8) 0.1299(7) 0.041(2) Uani 1 1 d .
O7 O 0.2733(8) -0.3192(7) -0.1192(7) 0.037(2) Uani 1 1 d .
O8 O 0.0023(8) -0.3110(7) -0.2610(8) 0.042(2) Uani 1 1 d .
O9 O 0.6035(8) 1.1699(6) 1.4315(7) 0.035(2) Uani 1 1 d .
O10 O 0.5912(8) 1.0060(6) 1.3763(6) 0.0340(19) Uani 1 1 d .
O11 O 0.6587(7) 0.8732(6) 1.0446(6) 0.0274(18) Uani 1 1 d .
O12 O 0.7558(7) 0.9905(6) 1.0039(6) 0.0325(19) Uani 1 1 d .
O13 O 0.4334(7) 0.8465(6) 1.4000(6) 0.0272(17) Uani 1 1 d .
O14 O 0.3050(8) 0.8898(6) 1.4658(6) 0.0294(18) Uani 1 1 d .
O15 O 0.1413(9) 0.5685(6) 1.6429(6) 0.035(2) Uani 1 1 d .
O16 O 0.2359(7) 0.7418(6) 1.7041(6) 0.0307(18) Uani 1 1 d .
O17 O 0.3045(8) 1.0892(6) 1.5250(8) 0.045(2) Uani 1 1 d .
O18 O 0.4492(9) 1.2160(7) 1.5261(7) 0.043(2) Uani 1 1 d .
O19 O 0.5581(8) 1.6005(6) 1.7549(6) 0.0299(19) Uani 1 1 d .
O20 O 0.5316(8) 1.6547(6) 1.9017(6) 0.033(2) Uani 1 1 d .
O21 O 0.7728(8) 0.9110(6) 0.8104(6) 0.0318(19) Uani 1 1 d .
O22 O 0.6844(8) 0.7382(6) 0.7027(6) 0.037(2) Uani 1 1 d .
O23 O 0.8311(8) 0.6544(6) 0.3143(6) 0.0321(19) Uani 1 1 d .
O24 O 0.6948(8) 0.5787(7) 0.3642(7) 0.042(2) Uani 1 1 d .
O25 O 0.5305(8) 0.3739(6) 0.2554(6) 0.035(2) Uani 1 1 d .
O26 O 0.5405(8) 0.2676(6) 0.1135(7) 0.042(2) Uani 1 1 d .
O27 O 0.2349(8) -0.1186(6) -0.1113(6) 0.0311(19) Uani 1 1 d .
O28 O 0.1499(9) -0.1840(6) -0.0264(7) 0.036(2) Uani 1 1 d .
O29 O 0.0302(10) -0.3878(7) -0.1017(8) 0.047(3) Uani 1 1 d .
O30 O 0.0189(8) -0.5075(6) -0.2463(6) 0.036(2) Uani 1 1 d .
O31 O -0.2977(9) -0.6628(7) 0.0439(7) 0.044(2) Uani 1 1 d .
O32 O -0.1633(7) -0.4943(6) 0.1241(6) 0.0306(19) Uani 1 1 d .
O33 O 0.7538(9) 1.5381(7) 1.7532(7) 0.045(2) Uani 1 1 d .
O34 O 0.5685(10) 1.0874(9) 0.9843(8) 0.060(3) Uani 1 1 d .
O35 O 0.1180(11) -0.2631(10) 0.1218(10) 0.073(3) Uani 1 1 d .
N1 N 0.4062(9) 0.9538(8) 0.7810(8) 0.035(2) Uani 1 1 d .
H1A H 0.3758 0.8802 0.7521 0.042 Uiso 1 1 calc R
H1B H 0.4417 0.9824 0.8528 0.042 Uiso 1 1 calc R
N2 N 0.6765(11) 1.4068(9) 1.5387(9) 0.047(3) Uani 1 1 d .
H2A H 0.6930 1.4210 1.6071 0.056 Uiso 1 1 calc R
H2B H 0.6540 1.3347 1.4988 0.056 Uiso 1 1 calc R
N3 N 0.9560(9) 0.7457(8) 0.2154(8) 0.034(2) Uani 1 1 d .
H3A H 1.0051 0.7199 0.1863 0.040 Uiso 1 1 calc R
H3B H 0.9286 0.7058 0.2463 0.040 Uiso 1 1 calc R
N4 N 0.4720(10) -0.2522(9) 0.0776(8) 0.040(3) Uani 1 1 d .
H4A H 0.4231 -0.2962 0.0071 0.049 Uiso 1 1 calc R
H4B H 0.5407 -0.2008 0.0839 0.049 Uiso 1 1 calc R
C1 C 0.7398(11) 1.1226(8) 1.3477(8) 0.027(2) Uani 1 1 d .
C2 C 0.6845(10) 1.0416(8) 1.2313(8) 0.025(2) Uani 1 1 d .
H2C H 0.6143 1.0518 1.1929 0.029 Uiso 1 1 calc R
H2D H 0.6527 0.9678 1.2223 0.029 Uiso 1 1 calc R
C3 C 0.7814(10) 1.0557(8) 1.1858(8) 0.024(2) Uani 1 1 d .
C4 C 0.8302(10) 1.1695(8) 1.1994(8) 0.026(2) Uani 1 1 d .
H4C H 0.7620 1.1813 1.1605 0.032 Uiso 1 1 calc R
H4D H 0.8940 1.1793 1.1708 0.032 Uiso 1 1 calc R
C5 C 0.8861(11) 1.2505(9) 1.3165(9) 0.027(3) Uani 1 1 d .
H5 H 0.9165 1.3249 1.3250 0.033 Uiso 1 1 calc R
C6 C 0.7899(11) 1.2363(8) 1.3612(8) 0.025(2) Uani 1 1 d .
H6A H 0.7213 1.2493 1.3247 0.029 Uiso 1 1 calc R
H6B H 0.8270 1.2892 1.4366 0.029 Uiso 1 1 calc R
C7 C 0.8462(11) 1.1042(9) 1.4070(9) 0.030(3) Uani 1 1 d .
H7A H 0.8152 1.0301 1.3974 0.036 Uiso 1 1 calc R
H7B H 0.8815 1.1550 1.4830 0.036 Uiso 1 1 calc R
C8 C 0.9480(11) 1.1220(9) 1.3630(9) 0.032(3) Uani 1 1 d .
H8 H 1.0181 1.1108 1.4018 0.038 Uiso 1 1 calc R
C9 C 0.8900(10) 1.0378(9) 1.2455(8) 0.027(2) Uani 1 1 d .
H9A H 0.8593 0.9645 1.2378 0.033 Uiso 1 1 calc R
H9B H 0.9530 1.0454 1.2160 0.033 Uiso 1 1 calc R
C10 C 0.9965(10) 1.2349(9) 1.3759(9) 0.030(3) Uani 1 1 d U
H10A H 1.0597 1.2445 1.3467 0.036 Uiso 1 1 calc R
H10B H 1.0350 1.2885 1.4512 0.036 Uiso 1 1 calc R
C11 C 0.6388(10) 1.0987(8) 1.3871(8) 0.022(2) Uani 1 1 d U
C12 C 0.7292(10) 0.9708(9) 1.0723(9) 0.025(2) Uani 1 1 d .
C13 C 0.2987(10) 0.7153(8) 1.4301(8) 0.025(2) Uani 1 1 d .
C14 C 0.2809(12) 0.7345(9) 1.5335(9) 0.027(3) Uani 1 1 d .
H14A H 0.3621 0.7792 1.5940 0.032 Uiso 1 1 calc R
H14B H 0.2280 0.7740 1.5417 0.032 Uiso 1 1 calc R
C15 C 0.2206(10) 0.6273(8) 1.5325(8) 0.024(2) Uani 1 1 d .
C16 C 0.0942(11) 0.5589(9) 1.4395(8) 0.030(3) Uani 1 1 d .
H16A H 0.0398 0.5970 1.4469 0.036 Uiso 1 1 calc R
H16B H 0.0549 0.4900 1.4387 0.036 Uiso 1 1 calc R
C17 C 0.1097(11) 0.5371(9) 1.3358(8) 0.031(3) Uani 1 1 d .
H17 H 0.0272 0.4909 1.2752 0.037 Uiso 1 1 calc R
C18 C 0.1672(10) 0.6458(9) 1.3369(8) 0.030(3) Uani 1 1 d .
H18A H 0.1135 0.6843 1.3459 0.037 Uiso 1 1 calc R
H18B H 0.1744 0.6330 1.2696 0.037 Uiso 1 1 calc R
C19 C 0.3779(11) 0.6548(9) 1.4176(9) 0.031(3) Uani 1 1 d U
H19A H 0.4612 0.6990 1.4756 0.037 Uiso 1 1 calc R
H19B H 0.3872 0.6403 1.3507 0.037 Uiso 1 1 calc R
C20 C 0.3207(12) 0.5493(9) 1.4180(9) 0.032(3) Uani 1 1 d .
H20 H 0.3760 0.5114 1.4103 0.039 Uiso 1 1 calc R
C21 C 0.3048(11) 0.5671(10) 1.5203(9) 0.032(3) Uani 1 1 d .
H21A H 0.3863 0.6100 1.5807 0.038 Uiso 1 1 calc R
H21B H 0.2669 0.4972 1.5182 0.038 Uiso 1 1 calc R
C22 C 0.1968(12) 0.4800(9) 1.3253(9) 0.034(3) Uani 1 1 d .
H22A H 0.1601 0.4097 1.3228 0.041 Uiso 1 1 calc R
H22B H 0.2079 0.4672 1.2593 0.041 Uiso 1 1 calc R
C23 C 0.3504(10) 0.8230(8) 1.4318(8) 0.021(2) Uani 1 1 d U
C24 C 0.2007(10) 0.6474(9) 1.6314(8) 0.027(2) Uani 1 1 d .
C25 C 0.3654(11) 1.2680(9) 1.6558(9) 0.030(2) Uani 1 1 d U
C26 C 0.4407(11) 1.3849(9) 1.6859(9) 0.031(3) Uani 1 1 d .
H26A H 0.4066 1.3994 1.6277 0.038 Uiso 1 1 calc R
H26B H 0.5275 1.3969 1.6976 0.038 Uiso 1 1 calc R
C27 C 0.4372(11) 1.4624(9) 1.7861(9) 0.028(3) Uani 1 1 d .
C28 C 0.4922(11) 1.4395(9) 1.8768(9) 0.032(3) Uani 1 1 d .
H28A H 0.5800 1.4542 1.8912 0.039 Uiso 1 1 calc R
H28B H 0.4884 1.4878 1.9413 0.039 Uiso 1 1 calc R
C29 C 0.4201(13) 1.3226(10) 1.8476(10) 0.044(3) Uani 1 1 d .
H29 H 0.4572 1.3085 1.9061 0.053 Uiso 1 1 calc R
C30 C 0.4212(12) 1.2469(9) 1.7480(11) 0.039(3) Uani 1 1 d .
H30A H 0.3726 1.1718 1.7300 0.047 Uiso 1 1 calc R
H30B H 0.5072 1.2565 1.7590 0.047 Uiso 1 1 calc R
C31 C 0.2325(11) 1.2507(9) 1.6429(9) 0.033(3) Uani 1 1 d .
H31A H 0.1930 1.2624 1.5841 0.039 Uiso 1 1 calc R
H31B H 0.1848 1.1755 1.6250 0.039 Uiso 1 1 calc R
C32 C 0.2285(11) 1.3265(9) 1.7424(9) 0.033(3) Uani 1 1 d .
H32 H 0.1410 1.3146 1.7308 0.040 Uiso 1 1 calc R
C33 C 0.3042(10) 1.4428(9) 1.7694(9) 0.029(3) Uani 1 1 d .
H33A H 0.2666 1.4566 1.7117 0.035 Uiso 1 1 calc R
H33B H 0.3025 1.4932 1.8340 0.035 Uiso 1 1 calc R
C34 C 0.2845(12) 1.3056(10) 1.8310(10) 0.038(3) Uani 1 1 d .
H34A H 0.2354 1.2311 1.8141 0.046 Uiso 1 1 calc R
H34B H 0.2832 1.3552 1.8963 0.046 Uiso 1 1 calc R
C35 C 0.3674(12) 1.1870(9) 1.5619(10) 0.037(3) Uani 1 1 d .
C36 C 0.5133(11) 1.5781(8) 1.8149(9) 0.028(2) Uani 1 1 d .
C37 C 0.7977(10) 0.8528(8) 0.6462(8) 0.020(2) Uani 1 1 d .
C38 C 0.7670(11) 0.7461(8) 0.5529(8) 0.023(2) Uani 1 1 d .
H38A H 0.8047 0.7045 0.5784 0.028 Uiso 1 1 calc R
H38B H 0.6763 0.7035 0.5174 0.028 Uiso 1 1 calc R
C39 C 0.8154(10) 0.7657(9) 0.4750(8) 0.025(2) Uani 1 1 d .
C40 C 0.7528(10) 0.8310(9) 0.4354(8) 0.026(2) Uani 1 1 d .
H40A H 0.7829 0.8447 0.3845 0.031 Uiso 1 1 calc R
H40B H 0.6621 0.7886 0.3994 0.031 Uiso 1 1 calc R
C41 C 0.7837(10) 0.9378(8) 0.5283(8) 0.024(2) Uani 1 1 d .
H41 H 0.7436 0.9791 0.5029 0.029 Uiso 1 1 calc R
C42 C 0.7369(11) 0.9163(9) 0.6079(9) 0.030(3) Uani 1 1 d .
H42A H 0.7572 0.9853 0.6682 0.036 Uiso 1 1 calc R
H42B H 0.6460 0.8751 0.5741 0.036 Uiso 1 1 calc R
C43 C 0.9376(11) 0.9194(9) 0.7015(8) 0.029(3) Uani 1 1 d .
H43A H 0.9784 0.8799 0.7281 0.034 Uiso 1 1 calc R
H43B H 0.9576 0.9883 0.7619 0.034 Uiso 1 1 calc R
C44 C 0.9841(10) 0.9406(9) 0.6222(8) 0.029(3) Uani 1 1 d .
H44 H 1.0756 0.9843 0.6586 0.034 Uiso 1 1 calc R
C45 C 0.9581(10) 0.8345(9) 0.5310(9) 0.032(3) Uani 1 1 d .
H45A H 0.9998 0.7955 0.5576 0.039 Uiso 1 1 calc R
H45B H 0.9900 0.8484 0.4810 0.039 Uiso 1 1 calc R
C46 C 0.9253(11) 1.0036(9) 0.5837(9) 0.029(3) Uani 1 1 d .
H46A H 0.9572 1.0184 0.5340 0.035 Uiso 1 1 calc R
H46B H 0.9460 1.0731 0.6436 0.035 Uiso 1 1 calc R
C47 C 0.7483(11) 0.8327(9) 0.7228(9) 0.029(3) Uani 1 1 d .
C48 C 0.7796(11) 0.6627(9) 0.3811(9) 0.031(3) Uani 1 1 d .
C49 C 0.3539(10) 0.2013(8) 0.1390(8) 0.023(2) Uani 1 1 d .
C50 C 0.3420(10) 0.0876(8) 0.0720(9) 0.027(2) Uani 1 1 d .
H50A H 0.3632 0.0850 0.0121 0.032 Uiso 1 1 calc R
H50B H 0.4005 0.0704 0.1150 0.032 Uiso 1 1 calc R
C51 C 0.2124(10) 0.0065(8) 0.0321(8) 0.025(2) Uani 1 1 d .
C52 C 0.1224(11) 0.0332(9) -0.0322(9) 0.027(2) Uani 1 1 d .
H52A H 0.0369 -0.0198 -0.0572 0.033 Uiso 1 1 calc R
H52B H 0.1391 0.0294 -0.0943 0.033 Uiso 1 1 calc R
C53 C 0.1356(12) 0.1471(10) 0.0353(10) 0.036(3) Uani 1 1 d .
H53 H 0.0759 0.1643 -0.0077 0.043 Uiso 1 1 calc R
C54 C 0.2647(12) 0.2285(9) 0.0739(10) 0.038(3) Uani 1 1 d .
H54A H 0.2725 0.3013 0.1170 0.045 Uiso 1 1 calc R
H54B H 0.2842 0.2274 0.0135 0.045 Uiso 1 1 calc R
C55 C 0.3266(10) 0.2042(9) 0.2344(9) 0.030(3) Uani 1 1 d .
H55A H 0.3860 0.1871 0.2766 0.036 Uiso 1 1 calc R
H55B H 0.3353 0.2768 0.2794 0.036 Uiso 1 1 calc R
C56 C 0.1936(11) 0.1208(9) 0.1945(9) 0.029(3) Uani 1 1 d .
H56 H 0.1736 0.1231 0.2556 0.034 Uiso 1 1 calc R
C57 C 0.1780(11) 0.0071(8) 0.1253(9) 0.028(2) Uani 1 1 d .
H57A H 0.0915 -0.0450 0.0982 0.033 Uiso 1 1 calc R
H57B H 0.2327 -0.0138 0.1671 0.033 Uiso 1 1 calc R
C58 C 0.1049(11) 0.1481(10) 0.1287(10) 0.041(3) Uani 1 1 d .
H58A H 0.1110 0.2201 0.1726 0.049 Uiso 1 1 calc R
H58B H 0.0190 0.0952 0.1025 0.049 Uiso 1 1 calc R
C59 C 0.4824(12) 0.2841(9) 0.1730(10) 0.036(3) Uani 1 1 d .
C60 C 0.1996(11) -0.1035(8) -0.0371(8) 0.028(3) Uani 1 1 d .
C61 C -0.0457(11) -0.5719(9) -0.1337(9) 0.028(3) Uani 1 1 d .
C62 C -0.1097(10) -0.5388(9) -0.0589(8) 0.024(2) Uani 1 1 d .
H62A H -0.0527 -0.4682 0.0030 0.028 Uiso 1 1 calc R
H62B H -0.1842 -0.5323 -0.0955 0.028 Uiso 1 1 calc R
C63 C -0.1463(10) -0.6244(8) -0.0235(8) 0.020(2) Uani 1 1 d .
C64 C -0.0312(11) -0.6312(10) 0.0357(9) 0.032(3) Uani 1 1 d .
H64A H -0.0538 -0.6844 0.0607 0.038 Uiso 1 1 calc R
H64B H 0.0260 -0.5605 0.0975 0.038 Uiso 1 1 calc R
C65 C 0.0330(12) -0.6658(10) -0.0402(9) 0.035(3) Uani 1 1 d .
H65 H 0.1082 -0.6719 -0.0023 0.041 Uiso 1 1 calc R
C66 C 0.0719(11) -0.5808(9) -0.0742(9) 0.032(3) Uani 1 1 d .
H66A H 0.1146 -0.6010 -0.1208 0.039 Uiso 1 1 calc R
H66B H 0.1297 -0.5107 -0.0120 0.039 Uiso 1 1 calc R
C67 C -0.1331(11) -0.6802(8) -0.2288(9) 0.029(3) Uani 1 1 d .
H67A H -0.2079 -0.6754 -0.2674 0.035 Uiso 1 1 calc R
H67B H -0.0921 -0.7010 -0.2767 0.035 Uiso 1 1 calc R
C68 C -0.1695(11) -0.7642(9) -0.1943(9) 0.026(3) Uani 1 1 d .
H68 H -0.2279 -0.8351 -0.2570 0.031 Uiso 1 1 calc R
C69 C -0.2314(11) -0.7318(10) -0.1201(9) 0.031(3) Uani 1 1 d .
H69A H -0.3073 -0.7274 -0.1572 0.037 Uiso 1 1 calc R
H69B H -0.2559 -0.7875 -0.0983 0.037 Uiso 1 1 calc R
C70 C -0.0554(12) -0.7742(9) -0.1342(10) 0.033(3) Uani 1 1 d .
H70A H -0.0810 -0.8281 -0.1106 0.040 Uiso 1 1 calc R
H70B H -0.0140 -0.7983 -0.1809 0.040 Uiso 1 1 calc R
C71 C 0.0014(12) -0.4869(9) -0.1648(9) 0.034(3) Uani 1 1 d .
C72 C -0.2066(11) -0.5920(8) 0.0515(9) 0.026(2) Uani 1 1 d .
C73 C 0.3036(13) 0.9842(12) 0.7517(12) 0.049(4) Uani 1 1 d .
H73A H 0.2785 0.9689 0.6782 0.073 Uiso 1 1 calc R
H73B H 0.3307 1.0611 0.7968 0.073 Uiso 1 1 calc R
H73C H 0.2335 0.9429 0.7605 0.073 Uiso 1 1 calc R
C74 C 0.5031(14) 0.9930(11) 0.7439(11) 0.048(4) Uani 1 1 d .
H74A H 0.5366 1.0714 0.7755 0.071 Uiso 1 1 calc R
H74B H 0.4659 0.9615 0.6673 0.071 Uiso 1 1 calc R
H74C H 0.5699 0.9715 0.7647 0.071 Uiso 1 1 calc R
C75 C 0.7895(13) 1.4702(12) 1.5327(11) 0.049(4) Uani 1 1 d .
H75A H 0.8118 1.5470 1.5734 0.074 Uiso 1 1 calc R
H75B H 0.7732 1.4518 1.4593 0.074 Uiso 1 1 calc R
H75C H 0.8577 1.4534 1.5615 0.074 Uiso 1 1 calc R
C76 C 0.5713(14) 1.4349(14) 1.4993(11) 0.060(5) Uani 1 1 d .
H76A H 0.5625 1.4308 1.4309 0.090 Uiso 1 1 calc R
H76B H 0.5889 1.5079 1.5494 0.090 Uiso 1 1 calc R
H76C H 0.4945 1.3841 1.4922 0.090 Uiso 1 1 calc R
C77 C 0.8479(14) 0.7321(12) 0.1309(12) 0.053(4) Uani 1 1 d .
H77A H 0.8767 0.7648 0.0903 0.080 Uiso 1 1 calc R
H77B H 0.8006 0.7672 0.1621 0.080 Uiso 1 1 calc R
H77C H 0.7951 0.6554 0.0845 0.080 Uiso 1 1 calc R
C78 C 1.0314(14) 0.8600(10) 0.2974(11) 0.046(3) Uani 1 1 d .
H78A H 0.9812 0.8865 0.3321 0.069 Uiso 1 1 calc R
H78B H 1.0591 0.9033 0.2647 0.069 Uiso 1 1 calc R
H78C H 1.1035 0.8653 0.3494 0.069 Uiso 1 1 calc R
C79 C 0.4016(15) -0.1979(15) 0.1280(13) 0.072(5) Uani 1 1 d .
H79A H 0.4530 -0.1506 0.2031 0.108 Uiso 1 1 calc R
H79B H 0.3260 -0.2522 0.1186 0.108 Uiso 1 1 calc R
H79C H 0.3798 -0.1552 0.0953 0.108 Uiso 1 1 calc R
C80 C 0.5107(18) -0.3147(15) 0.1217(13) 0.071(5) Uani 1 1 d .
H80A H 0.4383 -0.3690 0.1164 0.107 Uiso 1 1 calc R
H80B H 0.5675 -0.2677 0.1957 0.107 Uiso 1 1 calc R
H80C H 0.5527 -0.3503 0.0833 0.107 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'
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'
N N 0.0061 0.0033 '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
O1 U1 O2 178.4(4) . .
O1 U1 O10 91.7(4) . .
O2 U1 O10 87.8(4) . .
O1 U1 O14 89.1(3) . .
O2 U1 O14 89.8(4) . .
O10 U1 O14 121.5(3) . .
O1 U1 O17 91.2(4) . .
O2 U1 O17 89.6(4) . .
O10 U1 O17 169.9(3) . .
O14 U1 O17 68.3(3) . .
O1 U1 O18 86.3(4) . .
O2 U1 O18 95.3(4) . .
O10 U1 O18 118.0(3) . .
O14 U1 O18 120.4(3) . .
O17 U1 O18 52.5(3) . .
O1 U1 O13 88.6(3) . .
O2 U1 O13 89.7(3) . .
O10 U1 O13 69.1(2) . .
O14 U1 O13 52.4(2) . .
O17 U1 O13 120.7(2) . .
O18 U1 O13 171.4(3) . .
O1 U1 O9 90.2(3) . .
O2 U1 O9 90.7(4) . .
O10 U1 O9 52.2(3) . .
O14 U1 O9 173.6(3) . .
O17 U1 O9 118.1(3) . .
O18 U1 O9 65.9(3) . .
O13 U1 O9 121.2(2) . .
O3 U2 O4 178.7(4) . .
O3 U2 O21 90.4(3) . .
O4 U2 O21 90.5(4) . .
O3 U2 O22 89.5(3) . .
O4 U2 O22 91.8(4) . .
O21 U2 O22 53.3(3) . .
O3 U2 O19 88.3(3) . 1_544
O4 U2 O19 92.1(4) . 1_544
O21 U2 O19 119.7(2) . 1_544
O22 U2 O19 66.4(2) . 1_544
O3 U2 O11 87.1(3) . .
O4 U2 O11 91.6(4) . .
O21 U2 O11 120.5(2) . .
O22 U2 O11 173.0(3) . .
O19 U2 O11 119.6(2) 1_544 .
O3 U2 O12 90.3(3) . .
O4 U2 O12 89.2(3) . .
O21 U2 O12 68.6(2) . .
O22 U2 O12 121.9(2) . .
O19 U2 O12 171.5(2) 1_544 .
O11 U2 O12 52.0(2) . .
O3 U2 O20 90.2(3) . 1_544
O4 U2 O20 89.0(3) . 1_544
O21 U2 O20 171.8(3) . 1_544
O22 U2 O20 118.6(3) . 1_544
O19 U2 O20 52.2(2) 1_544 1_544
O11 U2 O20 67.6(2) . 1_544
O12 U2 O20 119.5(2) . 1_544
O6 U3 O5 178.9(5) . .
O6 U3 O24 91.3(4) . .
O5 U3 O24 88.2(4) . .
O6 U3 O26 91.3(4) . .
O5 U3 O26 89.8(4) . .
O24 U3 O26 119.1(3) . .
O6 U3 O31 90.8(4) . 1_665
O5 U3 O31 89.6(4) . 1_665
O24 U3 O31 175.7(3) . 1_665
O26 U3 O31 64.6(3) . 1_665
O6 U3 O25 90.5(4) . .
O5 U3 O25 90.2(4) . .
O24 U3 O25 66.3(3) . .
O26 U3 O25 52.9(3) . .
O31 U3 O25 117.5(3) 1_665 .
O6 U3 O32 89.6(4) . 1_665
O5 U3 O32 89.9(4) . 1_665
O24 U3 O32 123.5(3) . 1_665
O26 U3 O32 117.3(2) . 1_665
O31 U3 O32 52.7(3) 1_665 1_665
O25 U3 O32 170.2(2) . 1_665
O6 U3 O23 88.4(4) . .
O5 U3 O23 90.5(4) . .
O24 U3 O23 52.7(3) . .
O26 U3 O23 171.9(2) . .
O31 U3 O23 123.6(3) 1_665 .
O25 U3 O23 119.0(2) . .
O32 U3 O23 70.9(2) 1_665 .
O8 U4 O7 178.8(5) . .
O8 U4 O29 89.4(4) . .
O7 U4 O29 89.6(4) . .
O8 U4 O16 89.5(4) . 1_543
O7 U4 O16 91.5(3) . 1_543
O29 U4 O16 175.0(3) . 1_543
O8 U4 O28 90.1(4) . .
O7 U4 O28 88.8(4) . .
O29 U4 O28 63.7(3) . .
O16 U4 O28 121.3(3) 1_543 .
O8 U4 O27 87.5(4) . .
O7 U4 O27 92.3(3) . .
O29 U4 O27 115.8(3) . .
O16 U4 O27 69.1(2) 1_543 .
O28 U4 O27 52.3(2) . .
O8 U4 O15 90.9(4) . 1_543
O7 U4 O15 90.2(4) . 1_543
O29 U4 O15 122.3(3) . 1_543
O16 U4 O15 52.8(2) 1_543 1_543
O28 U4 O15 174.0(3) . 1_543
O27 U4 O15 121.9(2) . 1_543
O8 U4 O30 90.1(4) . .
O7 U4 O30 89.9(3) . .
O29 U4 O30 52.5(3) . .
O16 U4 O30 122.6(2) 1_543 .
O28 U4 O30 116.1(2) . .
O27 U4 O30 168.1(2) . .
O15 U4 O30 69.8(2) 1_543 .
C11 O9 U1 90.4(6) . .
C11 O10 U1 97.5(7) . .
C12 O11 U2 95.1(6) . .
C12 O12 U2 94.1(6) . .
C23 O13 U1 92.2(6) . .
C23 O14 U1 95.3(6) . .
C24 O15 U4 94.3(6) . 1_567
C24 O16 U4 95.3(6) . 1_567
C35 O17 U1 94.7(7) . .
C35 O18 U1 91.5(7) . .
C36 O19 U2 96.5(6) . 1_566
C36 O20 U2 92.2(6) . 1_566
C47 O21 U2 93.9(6) . .
C47 O22 U2 94.1(6) . .
C48 O23 U3 91.0(6) . .
C48 O24 U3 98.4(7) . .
C59 O25 U3 93.3(6) . .
C59 O26 U3 94.2(7) . .
C60 O27 U4 94.6(6) . .
C60 O28 U4 94.8(6) . .
C71 O29 U4 94.7(7) . .
C71 O30 U4 93.6(6) . .
C72 O31 U3 95.0(7) . 1_445
C72 O32 U3 91.9(6) . 1_445
C73 N1 C74 111.6(10) . .
C73 N1 H1A 109.3 . .
C74 N1 H1A 109.3 . .
C73 N1 H1B 109.3 . .
C74 N1 H1B 109.3 . .
H1A N1 H1B 108.0 . .
C75 N2 C76 110.6(10) . .
C75 N2 H2A 109.5 . .
C76 N2 H2A 109.5 . .
C75 N2 H2B 109.5 . .
C76 N2 H2B 109.5 . .
H2A N2 H2B 108.1 . .
C77 N3 C78 112.5(10) . .
C77 N3 H3A 109.1 . .
C78 N3 H3A 109.1 . .
C77 N3 H3B 109.1 . .
C78 N3 H3B 109.1 . .
H3A N3 H3B 107.8 . .
C80 N4 C79 113.8(13) . .
C80 N4 H4A 108.8 . .
C79 N4 H4A 108.8 . .
C80 N4 H4B 108.8 . .
C79 N4 H4B 108.8 . .
H4A N4 H4B 107.7 . .
C11 C1 C2 106.8(9) . .
C11 C1 C6 114.4(9) . .
C2 C1 C6 109.2(9) . .
C11 C1 C7 107.9(9) . .
C2 C1 C7 109.1(9) . .
C6 C1 C7 109.2(9) . .
C1 C2 C3 110.7(9) . .
C1 C2 H2C 109.5 . .
C3 C2 H2C 109.5 . .
C1 C2 H2D 109.5 . .
C3 C2 H2D 109.5 . .
H2C C2 H2D 108.1 . .
C12 C3 C4 112.2(8) . .
C12 C3 C2 110.8(9) . .
C4 C3 C2 109.6(9) . .
C12 C3 C9 105.9(8) . .
C4 C3 C9 109.2(9) . .
C2 C3 C9 109.0(8) . .
C3 C4 C5 109.1(8) . .
C3 C4 H4C 109.9 . .
C5 C4 H4C 109.9 . .
C3 C4 H4D 109.9 . .
C5 C4 H4D 109.9 . .
H4C C4 H4D 108.3 . .
C6 C5 C4 110.4(9) . .
C6 C5 C10 110.1(9) . .
C4 C5 C10 109.5(9) . .
C6 C5 H5 108.9 . .
C4 C5 H5 108.9 . .
C10 C5 H5 108.9 . .
C5 C6 C1 110.3(9) . .
C5 C6 H6A 109.6 . .
C1 C6 H6A 109.6 . .
C5 C6 H6B 109.6 . .
C1 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C1 C7 C8 108.7(9) . .
C1 C7 H7A 109.9 . .
C8 C7 H7A 109.9 . .
C1 C7 H7B 109.9 . .
C8 C7 H7B 109.9 . .
H7A C7 H7B 108.3 . .
C10 C8 C9 110.3(9) . .
C10 C8 C7 111.1(9) . .
C9 C8 C7 108.0(9) . .
C10 C8 H8 109.1 . .
C9 C8 H8 109.1 . .
C7 C8 H8 109.1 . .
C8 C9 C3 108.8(9) . .
C8 C9 H9A 109.9 . .
C3 C9 H9A 109.9 . .
C8 C9 H9B 109.9 . .
C3 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
C8 C10 C5 108.1(9) . .
C8 C10 H10A 110.1 . .
C5 C10 H10A 110.1 . .
C8 C10 H10B 110.1 . .
C5 C10 H10B 110.1 . .
H10A C10 H10B 108.4 . .
O10 C11 O9 120.0(9) . .
O10 C11 C1 118.0(10) . .
O9 C11 C1 122.1(9) . .
O12 C12 O11 118.2(10) . .
O12 C12 C3 122.5(9) . .
O11 C12 C3 119.3(8) . .
C19 C13 C23 114.0(9) . .
C19 C13 C14 109.2(9) . .
C23 C13 C14 108.9(8) . .
C19 C13 C18 109.5(9) . .
C23 C13 C18 107.7(9) . .
C14 C13 C18 107.4(9) . .
C15 C14 C13 110.9(9) . .
C15 C14 H14A 109.5 . .
C13 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 108.0 . .
C24 C15 C14 110.1(9) . .
C24 C15 C21 111.3(9) . .
C14 C15 C21 108.8(9) . .
C24 C15 C16 108.0(9) . .
C14 C15 C16 109.4(9) . .
C21 C15 C16 109.3(9) . .
C15 C16 C17 109.9(9) . .
C15 C16 H16A 109.7 . .
C17 C16 H16A 109.7 . .
C15 C16 H16B 109.7 . .
C17 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C22 C17 C16 109.8(9) . .
C22 C17 C18 109.0(9) . .
C16 C17 C18 108.9(9) . .
C22 C17 H17 109.7 . .
C16 C17 H17 109.7 . .
C18 C17 H17 109.7 . .
C17 C18 C13 108.9(9) . .
C17 C18 H18A 109.9 . .
C13 C18 H18A 109.9 . .
C17 C18 H18B 109.9 . .
C13 C18 H18B 109.9 . .
H18A C18 H18B 108.3 . .
C13 C19 C20 110.6(9) . .
C13 C19 H19A 109.5 . .
C20 C19 H19A 109.5 . .
C13 C19 H19B 109.5 . .
C20 C19 H19B 109.5 . .
H19A C19 H19B 108.1 . .
C22 C20 C19 109.0(9) . .
C22 C20 C21 110.1(10) . .
C19 C20 C21 111.8(10) . .
C22 C20 H20 108.6 . .
C19 C20 H20 108.6 . .
C21 C20 H20 108.6 . .
C20 C21 C15 108.3(9) . .
C20 C21 H21A 110.0 . .
C15 C21 H21A 110.0 . .
C20 C21 H21B 110.0 . .
C15 C21 H21B 110.0 . .
H21A C21 H21B 108.4 . .
C20 C22 C17 109.5(9) . .
C20 C22 H22A 109.8 . .
C17 C22 H22A 109.8 . .
C20 C22 H22B 109.8 . .
C17 C22 H22B 109.8 . .
H22A C22 H22B 108.2 . .
O13 C23 O14 119.9(9) . .
O13 C23 C13 122.4(9) . .
O14 C23 C13 117.7(9) . .
O16 C24 O15 117.5(9) . .
O16 C24 C15 121.9(9) . .
O15 C24 C15 120.5(10) . .
C35 C25 C31 111.2(10) . .
C35 C25 C26 114.4(9) . .
C31 C25 C26 109.6(9) . .
C35 C25 C30 106.1(10) . .
C31 C25 C30 106.5(9) . .
C26 C25 C30 108.6(9) . .
C25 C26 C27 110.6(9) . .
C25 C26 H26A 109.5 . .
C27 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
C33 C27 C36 111.1(9) . .
C33 C27 C26 109.8(10) . .
C36 C27 C26 109.7(9) . .
C33 C27 C28 107.7(9) . .
C36 C27 C28 109.5(9) . .
C26 C27 C28 108.9(9) . .
C29 C28 C27 110.3(10) . .
C29 C28 H28A 109.6 . .
C27 C28 H28A 109.6 . .
C29 C28 H28B 109.6 . .
C27 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C30 C29 C28 111.0(11) . .
C30 C29 C34 109.4(11) . .
C28 C29 C34 107.4(11) . .
C30 C29 H29 109.7 . .
C28 C29 H29 109.7 . .
C34 C29 H29 109.7 . .
C29 C30 C25 110.8(10) . .
C29 C30 H30A 109.5 . .
C25 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 108.1 . .
C32 C31 C25 111.8(10) . .
C32 C31 H31A 109.3 . .
C25 C31 H31A 109.3 . .
C32 C31 H31B 109.3 . .
C25 C31 H31B 109.3 . .
H31A C31 H31B 107.9 . .
C34 C32 C31 109.2(10) . .
C34 C32 C33 109.7(10) . .
C31 C32 C33 108.4(9) . .
C34 C32 H32 109.8 . .
C31 C32 H32 109.8 . .
C33 C32 H32 109.8 . .
C27 C33 C32 110.8(9) . .
C27 C33 H33A 109.5 . .
C32 C33 H33A 109.5 . .
C27 C33 H33B 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C32 C34 C29 109.6(10) . .
C32 C34 H34A 109.8 . .
C29 C34 H34A 109.8 . .
C32 C34 H34B 109.8 . .
C29 C34 H34B 109.8 . .
H34A C34 H34B 108.2 . .
O17 C35 O18 118.0(10) . .
O17 C35 C25 121.3(10) . .
O18 C35 C25 119.9(10) . .
O19 C36 O20 119.1(9) . .
O19 C36 C27 121.6(10) . .
O20 C36 C27 119.2(9) . .
C47 C37 C42 107.9(9) . .
C47 C37 C43 109.8(8) . .
C42 C37 C43 108.9(9) . .
C47 C37 C38 110.4(8) . .
C42 C37 C38 109.8(8) . .
C43 C37 C38 109.9(9) . .
C39 C38 C37 110.7(8) . .
C39 C38 H38A 109.5 . .
C37 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C48 C39 C38 111.1(9) . .
C48 C39 C45 112.6(9) . .
C38 C39 C45 109.7(9) . .
C48 C39 C40 106.9(9) . .
C38 C39 C40 108.2(9) . .
C45 C39 C40 108.4(9) . .
C41 C40 C39 110.0(8) . .
C41 C40 H40A 109.7 . .
C39 C40 H40A 109.7 . .
C41 C40 H40B 109.7 . .
C39 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
C40 C41 C46 109.3(9) . .
C40 C41 C42 109.6(8) . .
C46 C41 C42 108.5(9) . .
C40 C41 H41 109.8 . .
C46 C41 H41 109.8 . .
C42 C41 H41 109.8 . .
C37 C42 C41 109.7(9) . .
C37 C42 H42A 109.7 . .
C41 C42 H42A 109.7 . .
C37 C42 H42B 109.7 . .
C41 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
C37 C43 C44 108.4(8) . .
C37 C43 H43A 110.0 . .
C44 C43 H43A 110.0 . .
C37 C43 H43B 110.0 . .
C44 C43 H43B 110.0 . .
H43A C43 H43B 108.4 . .
C46 C44 C45 111.2(9) . .
C46 C44 C43 110.4(10) . .
C45 C44 C43 110.2(9) . .
C46 C44 H44 108.3 . .
C45 C44 H44 108.3 . .
C43 C44 H44 108.3 . .
C44 C45 C39 108.3(9) . .
C44 C45 H45A 110.0 . .
C39 C45 H45A 110.0 . .
C44 C45 H45B 110.0 . .
C39 C45 H45B 110.0 . .
H45A C45 H45B 108.4 . .
C44 C46 C41 109.1(9) . .
C44 C46 H46A 109.9 . .
C41 C46 H46A 109.9 . .
C44 C46 H46B 109.9 . .
C41 C46 H46B 109.9 . .
H46A C46 H46B 108.3 . .
O22 C47 O21 118.7(9) . .
O22 C47 C37 120.9(10) . .
O21 C47 C37 120.4(9) . .
O24 C48 O23 117.9(10) . .
O24 C48 C39 118.8(10) . .
O23 C48 C39 123.3(10) . .
C59 C49 C54 106.2(9) . .
C59 C49 C50 109.9(9) . .
C54 C49 C50 110.2(9) . .
C59 C49 C55 111.3(9) . .
C54 C49 C55 110.8(10) . .
C50 C49 C55 108.4(8) . .
C51 C50 C49 109.9(9) . .
C51 C50 H50A 109.7 . .
C49 C50 H50A 109.7 . .
C51 C50 H50B 109.7 . .
C49 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C50 C51 C60 109.8(9) . .
C50 C51 C52 110.0(9) . .
C60 C51 C52 108.2(9) . .
C50 C51 C57 110.6(9) . .
C60 C51 C57 110.3(8) . .
C52 C51 C57 107.9(9) . .
C51 C52 C53 109.8(9) . .
C51 C52 H52A 109.7 . .
C53 C52 H52A 109.7 . .
C51 C52 H52B 109.7 . .
C53 C52 H52B 109.7 . .
H52A C52 H52B 108.2 . .
C54 C53 C58 110.2(10) . .
C54 C53 C52 110.4(11) . .
C58 C53 C52 107.9(9) . .
C54 C53 H53 109.4 . .
C58 C53 H53 109.4 . .
C52 C53 H53 109.4 . .
C53 C54 C49 108.7(9) . .
C53 C54 H54A 109.9 . .
C49 C54 H54A 109.9 . .
C53 C54 H54B 109.9 . .
C49 C54 H54B 109.9 . .
H54A C54 H54B 108.3 . .
C56 C55 C49 108.6(9) . .
C56 C55 H55A 110.0 . .
C49 C55 H55A 110.0 . .
C56 C55 H55B 110.0 . .
C49 C55 H55B 110.0 . .
H55A C55 H55B 108.3 . .
C58 C56 C57 108.3(9) . .
C58 C56 C55 108.7(9) . .
C57 C56 C55 111.0(9) . .
C58 C56 H56 109.6 . .
C57 C56 H56 109.6 . .
C55 C56 H56 109.6 . .
C56 C57 C51 108.6(8) . .
C56 C57 H57A 110.0 . .
C51 C57 H57A 110.0 . .
C56 C57 H57B 110.0 . .
C51 C57 H57B 110.0 . .
H57A C57 H57B 108.4 . .
C56 C58 C53 110.3(10) . .
C56 C58 H58A 109.6 . .
C53 C58 H58A 109.6 . .
C56 C58 H58B 109.6 . .
C53 C58 H58B 109.6 . .
H58A C58 H58B 108.1 . .
O25 C59 O26 118.4(10) . .
O25 C59 C49 121.5(10) . .
O26 C59 C49 119.8(10) . .
O28 C60 O27 117.7(10) . .
O28 C60 C51 122.0(10) . .
O27 C60 C51 120.3(9) . .
C71 C61 C67 111.8(9) . .
C71 C61 C62 111.9(9) . .
C67 C61 C62 109.9(9) . .
C71 C61 C66 105.2(9) . .
C67 C61 C66 109.0(9) . .
C62 C61 C66 108.9(9) . .
C63 C62 C61 109.2(8) . .
C63 C62 H62A 109.8 . .
C61 C62 H62A 109.8 . .
C63 C62 H62B 109.8 . .
C61 C62 H62B 109.8 . .
H62A C62 H62B 108.3 . .
C69 C63 C72 112.0(9) . .
C69 C63 C64 109.8(9) . .
C72 C63 C64 107.1(9) . .
C69 C63 C62 108.5(9) . .
C72 C63 C62 109.8(8) . .
C64 C63 C62 109.6(8) . .
C63 C64 C65 108.5(9) . .
C63 C64 H64A 110.0 . .
C65 C64 H64A 110.0 . .
C63 C64 H64B 110.0 . .
C65 C64 H64B 110.0 . .
H64A C64 H64B 108.4 . .
C70 C65 C66 111.0(10) . .
C70 C65 C64 109.4(10) . .
C66 C65 C64 109.3(9) . .
C70 C65 H65 109.1 . .
C66 C65 H65 109.1 . .
C64 C65 H65 109.1 . .
C65 C66 C61 108.9(9) . .
C65 C66 H66A 109.9 . .
C61 C66 H66A 109.9 . .
C65 C66 H66B 109.9 . .
C61 C66 H66B 109.9 . .
H66A C66 H66B 108.3 . .
C68 C67 C61 109.9(9) . .
C68 C67 H67A 109.7 . .
C61 C67 H67A 109.7 . .
C68 C67 H67B 109.7 . .
C61 C67 H67B 109.7 . .
H67A C67 H67B 108.2 . .
C67 C68 C69 109.7(10) . .
C67 C68 C70 111.2(10) . .
C69 C68 C70 107.2(9) . .
C67 C68 H68 109.6 . .
C69 C68 H68 109.6 . .
C70 C68 H68 109.6 . .
C63 C69 C68 111.6(9) . .
C63 C69 H69A 109.3 . .
C68 C69 H69A 109.3 . .
C63 C69 H69B 109.3 . .
C68 C69 H69B 109.3 . .
H69A C69 H69B 108.0 . .
C65 C70 C68 109.1(9) . .
C65 C70 H70A 109.9 . .
C68 C70 H70A 109.9 . .
C65 C70 H70B 109.9 . .
C68 C70 H70B 109.9 . .
H70A C70 H70B 108.3 . .
O30 C71 O29 118.3(10) . .
O30 C71 C61 122.7(10) . .
O29 C71 C61 118.9(10) . .
O31 C72 O32 120.1(10) . .
O31 C72 C63 118.5(9) . .
O32 C72 C63 121.3(9) . .
N1 C73 H73A 109.5 . .
N1 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
N1 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
N1 C74 H74A 109.5 . .
N1 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N1 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N2 C75 H75A 109.5 . .
N2 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N2 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N2 C76 H76A 109.5 . .
N2 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N2 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N3 C77 H77A 109.5 . .
N3 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N3 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N3 C78 H78A 109.5 . .
N3 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N3 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
N4 C79 H79A 109.5 . .
N4 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
N4 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N4 C80 H80A 109.5 . .
N4 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N4 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.754(8) .
U1 O2 1.760(9) .
U1 O10 2.417(8) .
U1 O14 2.440(7) .
U1 O17 2.448(8) .
U1 O18 2.486(8) .
U1 O13 2.520(7) .
U1 O9 2.557(8) .
U2 O3 1.762(8) .
U2 O4 1.763(9) .
U2 O21 2.437(8) .
U2 O22 2.439(7) .
U2 O19 2.455(8) 1_544
U2 O11 2.474(7) .
U2 O12 2.515(7) .
U2 O20 2.537(7) 1_544
U3 O6 1.743(9) .
U3 O5 1.761(8) .
U3 O24 2.407(8) .
U3 O26 2.445(8) .
U3 O31 2.454(8) 1_665
U3 O25 2.470(7) .
U3 O32 2.496(7) 1_665
U3 O23 2.542(7) .
U4 O8 1.752(10) .
U4 O7 1.773(9) .
U4 O29 2.430(8) .
U4 O16 2.452(7) 1_543
U4 O28 2.455(8) .
U4 O27 2.457(7) .
U4 O15 2.464(8) 1_543
U4 O30 2.485(8) .
O9 C11 1.275(13) .
O10 C11 1.255(12) .
O11 C12 1.292(13) .
O12 C12 1.258(12) .
O13 C23 1.254(12) .
O14 C23 1.278(13) .
O15 C24 1.287(13) .
O15 U4 2.464(8) 1_567
O16 C24 1.270(13) .
O16 U4 2.452(7) 1_567
O17 C35 1.245(14) .
O18 C35 1.302(14) .
O19 C36 1.264(13) .
O19 U2 2.455(8) 1_566
O20 C36 1.283(13) .
O20 U2 2.537(7) 1_566
O21 C47 1.278(13) .
O22 C47 1.266(13) .
O23 C48 1.306(13) .
O24 C48 1.263(14) .
O25 C59 1.268(14) .
O26 C59 1.280(14) .
O27 C60 1.265(13) .
O28 C60 1.262(12) .
O29 C71 1.294(14) .
O30 C71 1.238(13) .
O31 C72 1.247(13) .
O31 U3 2.454(8) 1_445
O32 C72 1.289(13) .
O32 U3 2.496(7) 1_445
N1 C73 1.472(16) .
N1 C74 1.506(16) .
N1 H1A 0.9200 .
N1 H1B 0.9200 .
N2 C75 1.490(18) .
N2 C76 1.51(2) .
N2 H2A 0.9200 .
N2 H2B 0.9200 .
N3 C77 1.486(17) .
N3 C78 1.490(16) .
N3 H3A 0.9200 .
N3 H3B 0.9200 .
N4 C80 1.429(19) .
N4 C79 1.502(19) .
N4 H4A 0.9200 .
N4 H4B 0.9200 .
C1 C11 1.522(15) .
C1 C2 1.526(14) .
C1 C6 1.528(14) .
C1 C7 1.534(16) .
C2 C3 1.525(15) .
C2 H2C 0.9900 .
C2 H2D 0.9900 .
C3 C12 1.514(15) .
C3 C4 1.529(14) .
C3 C9 1.554(15) .
C4 C5 1.535(15) .
C4 H4C 0.9900 .
C4 H4D 0.9900 .
C5 C6 1.509(15) .
C5 C10 1.548(17) .
C5 H5 1.0000 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.567(16) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C10 1.519(16) .
C8 C9 1.548(15) .
C8 H8 1.0000 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C13 C19 1.499(16) .
C13 C23 1.523(14) .
C13 C14 1.556(15) .
C13 C18 1.572(15) .
C14 C15 1.539(15) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C24 1.501(15) .
C15 C21 1.547(16) .
C15 C16 1.533(16) .
C16 C17 1.542(14) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C22 1.543(18) .
C17 C18 1.552(16) .
C17 H17 1.0000 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.520(15) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C22 1.513(18) .
C20 C21 1.533(15) .
C20 H20 1.0000 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C25 C35 1.486(16) .
C25 C31 1.533(16) .
C25 C26 1.534(15) .
C25 C30 1.556(17) .
C26 C27 1.538(15) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C33 1.518(16) .
C27 C36 1.527(14) .
C27 C28 1.552(16) .
C28 C29 1.529(16) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.507(19) .
C29 C34 1.558(19) .
C29 H29 1.0000 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.524(16) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C34 1.510(17) .
C32 C33 1.540(16) .
C32 H32 1.0000 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C37 C47 1.514(14) .
C37 C42 1.527(14) .
C37 C43 1.529(16) .
C37 C38 1.533(14) .
C38 C39 1.523(14) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C48 1.488(15) .
C39 C45 1.561(16) .
C39 C40 1.571(15) .
C40 C41 1.531(15) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C46 1.544(16) .
C41 C42 1.546(15) .
C41 H41 1.0000 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.539(14) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C46 1.509(17) .
C44 C45 1.529(16) .
C44 H44 1.0000 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C49 C59 1.517(15) .
C49 C54 1.516(17) .
C49 C50 1.546(14) .
C49 C55 1.542(14) .
C50 C51 1.499(14) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C60 1.505(15) .
C51 C52 1.511(15) .
C51 C57 1.561(15) .
C52 C53 1.544(16) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.500(17) .
C53 C58 1.539(17) .
C53 H53 1.0000 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.543(15) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C58 1.519(17) .
C56 C57 1.536(15) .
C56 H56 1.0000 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C61 C71 1.512(15) .
C61 C67 1.520(16) .
C61 C62 1.546(13) .
C61 C66 1.561(17) .
C62 C63 1.542(14) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C69 1.517(16) .
C63 C72 1.511(14) .
C63 C64 1.517(16) .
C64 C65 1.566(16) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C70 1.516(17) .
C65 C66 1.523(16) .
C65 H65 1.0000 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.511(15) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 C69 1.518(16) .
C68 C70 1.538(15) .
C68 H68 1.0000 .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.92 2.47 2.984(13) 115.4 .
N1 H1A O16 0.92 1.99 2.814(12) 148.2 1_554
N1 H1B O34 0.92 1.88 2.718(15) 150.7 .
N2 H2B O9 0.92 2.08 2.992(14) 170.3 .
N2 H2A O33 0.92 2.00 2.793(14) 143.9 .
N3 H3B O23 0.92 1.94 2.806(12) 156.9 .
N3 H3A O35 0.92 1.90 2.729(14) 148.3 1_665
N4 H4A O7 0.92 2.11 2.904(14) 143.1 .
N4 H4A O20 0.92 2.37 2.879(13) 114.8 1_533
N4 H4B O11 0.92 1.92 2.800(12) 159.6 1_544
