#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007183.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_7007183
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            'C57.25 H73.25 N0.25 O8 U'
_chemical_formula_weight         1130.94
_space_group_IT_number           2
_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     patter
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.5430(7)
_cell_angle_beta                 104.2589(7)
_cell_angle_gamma                95.6907(13)
_cell_formula_units_Z            4
_cell_length_a                   13.6448(2)
_cell_length_b                   17.5462(3)
_cell_length_c                   23.6460(5)
_cell_measurement_reflns_used    140982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.94
_cell_volume                     5428.13(17)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'two φ and four 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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            140982
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2003)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2298
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1234
_refine_ls_number_reflns         20592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0315
_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)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                16655
_reflns_number_total             20592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601237j.txt
_cod_data_source_block           3.0.25py
_cod_database_code               7007183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.559034(11) 0.761170(8) 0.432229(7) 0.01331(6) Uani 1 1 d . . .
O1A O 0.3981(2) 0.76022(16) 0.39738(13) 0.0158(6) Uani 1 1 d . . .
O2A O 0.5037(2) 0.63165(16) 0.36442(12) 0.0160(6) Uani 1 1 d . . .
O3A O 0.6007(2) 0.78169(16) 0.35139(13) 0.0177(7) Uani 1 1 d . . .
O4A O 0.5339(2) 0.90587(15) 0.42486(12) 0.0145(6) Uani 1 1 d . . .
O5A O 0.5377(2) 0.82026(16) 0.52281(12) 0.0176(7) Uani 1 1 d . . .
O6A O 0.5006(2) 0.66568(16) 0.48474(13) 0.0193(7) Uani 1 1 d . . .
O7A O 0.6888(2) 0.68197(16) 0.45161(13) 0.0190(7) Uani 1 1 d . . .
O8A O 0.7175(2) 0.83854(16) 0.47505(13) 0.0183(7) Uani 1 1 d . . .
C1A C 0.2483(3) 0.8246(2) 0.38314(19) 0.0160(9) Uani 1 1 d . . .
C2A C 0.2957(3) 0.7567(3) 0.37876(19) 0.0168(10) Uani 1 1 d . . .
C3A C 0.2355(3) 0.6865(2) 0.35398(18) 0.0155(9) Uani 1 1 d . . .
C4A C 0.1309(3) 0.6862(2) 0.33328(19) 0.0169(9) Uani 1 1 d . . .
H4A H 0.0913 0.6398 0.3170 0.020 Uiso 1 1 calc R . .
C5A C 0.0827(3) 0.7521(3) 0.33581(19) 0.0195(10) Uani 1 1 d . . .
C6A C 0.1448(3) 0.8201(2) 0.36189(19) 0.0183(10) Uani 1 1 d . . .
H6A H 0.1143 0.8648 0.3650 0.022 Uiso 1 1 calc R . .
C7A C -0.0328(3) 0.7485(3) 0.3073(2) 0.0218(10) Uani 1 1 d . . .
C8A C -0.0910(4) 0.6855(3) 0.3322(3) 0.0430(15) Uani 1 1 d . . .
H8A1 H -0.0709 0.6363 0.3222 0.065 Uiso 1 1 calc R . .
H8A2 H -0.1629 0.6847 0.3159 0.065 Uiso 1 1 calc R . .
H8A3 H -0.0756 0.6960 0.3742 0.065 Uiso 1 1 calc R . .
C9A C -0.0529(4) 0.7281(3) 0.2405(2) 0.0406(14) Uani 1 1 d . . .
H9A1 H -0.0138 0.7656 0.2249 0.061 Uiso 1 1 calc R . .
H9A2 H -0.1241 0.7280 0.2223 0.061 Uiso 1 1 calc R . .
H9A3 H -0.0335 0.6780 0.2328 0.061 Uiso 1 1 calc R . .
C10A C -0.0740(4) 0.8246(3) 0.3187(3) 0.0362(13) Uani 1 1 d . . .
H10A H -0.0612 0.8382 0.3602 0.054 Uiso 1 1 calc R . .
H10B H -0.1460 0.8191 0.3010 0.054 Uiso 1 1 calc R . .
H10C H -0.0405 0.8644 0.3019 0.054 Uiso 1 1 calc R . .
C11A C 0.2874(3) 0.6145(2) 0.34723(19) 0.0172(9) Uani 1 1 d . . .
H11A H 0.3377 0.6104 0.3835 0.021 Uiso 1 1 calc R . .
H11B H 0.2371 0.5692 0.3396 0.021 Uiso 1 1 calc R . .
C12A C 0.3385(3) 0.6173(2) 0.29743(19) 0.0151(9) Uani 1 1 d . . .
C13A C 0.4439(3) 0.6272(2) 0.30686(18) 0.0165(9) Uani 1 1 d . . .
C14A C 0.4911(3) 0.6349(2) 0.26176(19) 0.0174(9) Uani 1 1 d . . .
C15A C 0.4281(3) 0.6291(2) 0.2044(2) 0.0201(10) Uani 1 1 d . . .
H15A H 0.4584 0.6326 0.1734 0.024 Uiso 1 1 calc R . .
C16A C 0.3217(3) 0.6181(3) 0.1920(2) 0.0213(10) Uani 1 1 d . . .
C17A C 0.2786(3) 0.6128(2) 0.2400(2) 0.0186(10) Uani 1 1 d . . .
H17A H 0.2080 0.6061 0.2332 0.022 Uiso 1 1 calc R . .
C18A C 0.2574(4) 0.6100(3) 0.1287(2) 0.0298(12) Uani 1 1 d . . .
C19A C 0.1438(4) 0.6068(4) 0.1237(3) 0.0567(19) Uani 1 1 d . . .
H19A H 0.1234 0.5672 0.1457 0.085 Uiso 1 1 calc R . .
H19B H 0.1069 0.5956 0.0832 0.085 Uiso 1 1 calc R . .
H19C H 0.1294 0.6556 0.1390 0.085 Uiso 1 1 calc R . .
C20A C 0.2908(4) 0.6756(3) 0.0965(2) 0.0389(14) Uani 1 1 d . . .
H20A H 0.2437 0.6738 0.0586 0.058 Uiso 1 1 calc R . .
H20B H 0.3577 0.6704 0.0916 0.058 Uiso 1 1 calc R . .
H20C H 0.2920 0.7240 0.1188 0.058 Uiso 1 1 calc R . .
C21A C 0.2746(5) 0.5334(3) 0.0976(2) 0.0515(17) Uani 1 1 d . . .
H21A H 0.2502 0.4910 0.1157 0.077 Uiso 1 1 calc R . .
H21B H 0.3461 0.5329 0.1007 0.077 Uiso 1 1 calc R . .
H21C H 0.2383 0.5288 0.0569 0.077 Uiso 1 1 calc R . .
C22A C 0.6041(3) 0.6540(2) 0.27191(19) 0.0151(9) Uani 1 1 d . . .
H22A H 0.6282 0.6188 0.2461 0.018 Uiso 1 1 calc R . .
H22B H 0.6373 0.6467 0.3121 0.018 Uiso 1 1 calc R . .
C23A C 0.6339(3) 0.7356(2) 0.26108(19) 0.0168(9) Uani 1 1 d . . .
C24A C 0.6271(3) 0.7968(2) 0.30229(19) 0.0149(9) Uani 1 1 d . . .
C25A C 0.6510(3) 0.8732(2) 0.29171(19) 0.0157(9) Uani 1 1 d . . .
C26A C 0.6747(3) 0.8879(2) 0.23996(18) 0.0167(9) Uani 1 1 d . . .
H26A H 0.6887 0.9388 0.2330 0.020 Uiso 1 1 calc R . .
C27A C 0.6786(3) 0.8285(2) 0.19721(19) 0.0173(9) Uani 1 1 d . . .
C28A C 0.6575(3) 0.7533(2) 0.20969(19) 0.0182(10) Uani 1 1 d . . .
H28A H 0.6594 0.7130 0.1821 0.022 Uiso 1 1 calc R . .
C29A C 0.7026(4) 0.8493(3) 0.1399(2) 0.0245(11) Uani 1 1 d . . .
C30A C 0.6280(4) 0.9033(3) 0.1109(2) 0.0408(14) Uani 1 1 d . . .
H30A H 0.5596 0.8776 0.1019 0.061 Uiso 1 1 calc R . .
H30B H 0.6437 0.9171 0.0754 0.061 Uiso 1 1 calc R . .
H30C H 0.6338 0.9490 0.1373 0.061 Uiso 1 1 calc R . .
C31A C 0.6937(5) 0.7777(3) 0.0956(2) 0.0472(16) Uani 1 1 d . . .
H31A H 0.7328 0.7401 0.1146 0.071 Uiso 1 1 calc R . .
H31B H 0.7191 0.7924 0.0632 0.071 Uiso 1 1 calc R . .
H31C H 0.6235 0.7561 0.0816 0.071 Uiso 1 1 calc R . .
C32A C 0.8111(4) 0.8921(3) 0.1529(2) 0.0390(14) Uani 1 1 d . . .
H32A H 0.8172 0.9371 0.1799 0.058 Uiso 1 1 calc R . .
H32B H 0.8244 0.9070 0.1170 0.058 Uiso 1 1 calc R . .
H32C H 0.8594 0.8587 0.1697 0.058 Uiso 1 1 calc R . .
C33A C 0.6398(3) 0.9371(2) 0.33476(19) 0.0179(10) Uani 1 1 d . . .
H33A H 0.6743 0.9851 0.3278 0.021 Uiso 1 1 calc R . .
H33B H 0.6710 0.9264 0.3744 0.021 Uiso 1 1 calc R . .
C34A C 0.5268(3) 0.9443(2) 0.32809(19) 0.0163(9) Uani 1 1 d . . .
C35A C 0.4778(3) 0.9268(2) 0.37133(18) 0.0145(9) Uani 1 1 d . . .
C36A C 0.3728(3) 0.9253(2) 0.36212(19) 0.0157(9) Uani 1 1 d . . .
C37A C 0.3178(3) 0.9434(2) 0.30787(19) 0.0183(10) Uani 1 1 d . . .
H37A H 0.2477 0.9432 0.3014 0.022 Uiso 1 1 calc R . .
C38A C 0.3624(3) 0.9617(2) 0.2628(2) 0.0208(10) Uani 1 1 d . . .
C39A C 0.4678(3) 0.9618(2) 0.27477(19) 0.0194(10) Uani 1 1 d . . .
H39A H 0.5002 0.9742 0.2458 0.023 Uiso 1 1 calc R . .
C40A C 0.2990(3) 0.9727(3) 0.2022(2) 0.0217(10) Uani 1 1 d . . .
C41A C 0.3614(4) 1.0078(4) 0.1635(2) 0.0409(14) Uani 1 1 d . . .
H41A H 0.4002 1.0552 0.1835 0.061 Uiso 1 1 calc R . .
H41B H 0.3165 1.0179 0.1274 0.061 Uiso 1 1 calc R . .
H41C H 0.4068 0.9726 0.1552 0.061 Uiso 1 1 calc R . .
C42A C 0.2439(4) 0.8943(3) 0.1725(2) 0.0416(14) Uani 1 1 d . . .
H42A H 0.2930 0.8603 0.1679 0.062 Uiso 1 1 calc R . .
H42B H 0.2013 0.9004 0.1346 0.062 Uiso 1 1 calc R . .
H42C H 0.2026 0.8729 0.1962 0.062 Uiso 1 1 calc R . .
C43A C 0.2195(4) 1.0269(3) 0.2082(2) 0.0334(13) Uani 1 1 d . . .
H43A H 0.1737 1.0035 0.2286 0.050 Uiso 1 1 calc R . .
H43B H 0.1818 1.0361 0.1699 0.050 Uiso 1 1 calc R . .
H43C H 0.2533 1.0748 0.2298 0.050 Uiso 1 1 calc R . .
C44A C 0.3163(3) 0.8999(2) 0.40637(19) 0.0167(9) Uani 1 1 d . . .
H44A H 0.2752 0.9393 0.4146 0.020 Uiso 1 1 calc R . .
H44B H 0.3649 0.8936 0.4427 0.020 Uiso 1 1 calc R . .
C45A C 0.5266(3) 0.5565(2) 0.3815(2) 0.0195(10) Uani 1 1 d . . .
H45A H 0.4647 0.5254 0.3816 0.029 Uiso 1 1 calc R . .
H45B H 0.5721 0.5624 0.4201 0.029 Uiso 1 1 calc R . .
H45C H 0.5583 0.5319 0.3542 0.029 Uiso 1 1 calc R . .
C46A C 0.5905(3) 0.9705(2) 0.46547(19) 0.0190(10) Uani 1 1 d . . .
H46A H 0.6528 0.9860 0.4553 0.029 Uiso 1 1 calc R . .
H46B H 0.6057 0.9557 0.5046 0.029 Uiso 1 1 calc R . .
H46C H 0.5504 1.0127 0.4635 0.029 Uiso 1 1 calc R . .
C47A C 0.4928(4) 0.8617(3) 0.6101(2) 0.0259(11) Uani 1 1 d . . .
H47A H 0.5377 0.9066 0.6082 0.039 Uiso 1 1 calc R . .
H47B H 0.5148 0.8429 0.6477 0.039 Uiso 1 1 calc R . .
H47C H 0.4247 0.8748 0.6049 0.039 Uiso 1 1 calc R . .
C48A C 0.4948(3) 0.8003(3) 0.56251(19) 0.0172(10) Uani 1 1 d . . .
C49A C 0.4521(3) 0.7248(3) 0.5650(2) 0.0195(10) Uani 1 1 d . . .
H49A H 0.4200 0.7161 0.5947 0.023 Uiso 1 1 calc R . .
C50A C 0.4552(3) 0.6629(3) 0.52596(19) 0.0190(10) Uani 1 1 d . . .
C51A C 0.4069(4) 0.5840(3) 0.5317(2) 0.0275(11) Uani 1 1 d . . .
H51A H 0.3503 0.5679 0.4982 0.041 Uiso 1 1 calc R . .
H51B H 0.3833 0.5855 0.5668 0.041 Uiso 1 1 calc R . .
H51C H 0.4562 0.5482 0.5337 0.041 Uiso 1 1 calc R . .
C52A C 0.8331(4) 0.6145(3) 0.4591(2) 0.0261(11) Uani 1 1 d . . .
H52A H 0.8020 0.5777 0.4793 0.039 Uiso 1 1 calc R . .
H52B H 0.9049 0.6243 0.4772 0.039 Uiso 1 1 calc R . .
H52C H 0.8222 0.5945 0.4188 0.039 Uiso 1 1 calc R . .
C53A C 0.7859(3) 0.6892(3) 0.46225(18) 0.0177(10) Uani 1 1 d . . .
C54A C 0.8487(3) 0.7588(2) 0.4765(2) 0.0196(10) Uani 1 1 d . . .
H54A H 0.9186 0.7585 0.4823 0.023 Uiso 1 1 calc R . .
C55A C 0.8105(3) 0.8300(2) 0.48241(19) 0.0169(9) Uani 1 1 d . . .
C56A C 0.8859(4) 0.9023(3) 0.4992(2) 0.0285(12) Uani 1 1 d . . .
H56A H 0.8979 0.9218 0.4644 0.043 Uiso 1 1 calc R . .
H56B H 0.9489 0.8906 0.5235 0.043 Uiso 1 1 calc R . .
H56C H 0.8588 0.9405 0.5203 0.043 Uiso 1 1 calc R . .
U2 U 0.039087(11) 0.731789(8) 0.649893(7) 0.01374(6) Uani 1 1 d . . .
O1B O 0.0027(2) 0.72876(16) 0.73354(13) 0.0189(7) Uani 1 1 d . . .
O2B O 0.1218(2) 0.86794(16) 0.70454(12) 0.0164(6) Uani 1 1 d . . .
O3B O 0.1980(2) 0.71804(16) 0.68025(13) 0.0168(6) Uani 1 1 d . . .
O4B O 0.0378(2) 0.58808(16) 0.67121(12) 0.0161(6) Uani 1 1 d . . .
O5B O -0.1221(2) 0.66253(16) 0.60808(13) 0.0196(7) Uani 1 1 d . . .
O6B O -0.0838(2) 0.81941(17) 0.63249(13) 0.0200(7) Uani 1 1 d . . .
O7B O 0.0916(2) 0.81389(17) 0.58469(13) 0.0191(7) Uani 1 1 d . . .
O8B O 0.0583(2) 0.65634(16) 0.56628(12) 0.0170(6) Uani 1 1 d . . .
C1B C -0.0508(3) 0.6596(3) 0.8052(2) 0.0182(10) Uani 1 1 d . . .
C2B C -0.0194(3) 0.7281(3) 0.78557(19) 0.0166(9) Uani 1 1 d . . .
C3B C -0.0135(3) 0.7990(3) 0.8206(2) 0.0200(10) Uani 1 1 d . . .
C4B C -0.0320(3) 0.7968(3) 0.8755(2) 0.0214(10) Uani 1 1 d . . .
H4B H -0.0279 0.8432 0.8984 0.026 Uiso 1 1 calc R . .
C5B C -0.0567(3) 0.7278(3) 0.8985(2) 0.0207(10) Uani 1 1 d . . .
C6B C -0.0678(3) 0.6602(3) 0.8612(2) 0.0222(10) Uani 1 1 d . . .
H6B H -0.0872 0.6136 0.8740 0.027 Uiso 1 1 calc R . .
C7B C -0.0699(4) 0.7312(3) 0.9605(2) 0.0283(11) Uani 1 1 d . . .
C8B C 0.0337(4) 0.7629(3) 1.0029(2) 0.0445(15) Uani 1 1 d . . .
H8B1 H 0.0846 0.7317 0.9964 0.067 Uiso 1 1 calc R . .
H8B2 H 0.0287 0.7619 1.0426 0.067 Uiso 1 1 calc R . .
H8B3 H 0.0523 0.8150 0.9961 0.067 Uiso 1 1 calc R . .
C9B C -0.1503(4) 0.7825(3) 0.9688(3) 0.0479(16) Uani 1 1 d . . .
H9B1 H -0.1330 0.8329 0.9583 0.072 Uiso 1 1 calc R . .
H9B2 H -0.1530 0.7863 1.0091 0.072 Uiso 1 1 calc R . .
H9B3 H -0.2156 0.7605 0.9442 0.072 Uiso 1 1 calc R . .
C10B C -0.1011(5) 0.6515(3) 0.9769(2) 0.0487(16) Uani 1 1 d . . .
H10D H -0.1680 0.6318 0.9531 0.073 Uiso 1 1 calc R . .
H10E H -0.1017 0.6553 1.0176 0.073 Uiso 1 1 calc R . .
H10F H -0.0534 0.6172 0.9704 0.073 Uiso 1 1 calc R . .
C11B C 0.0258(3) 0.8723(2) 0.80051(19) 0.0171(9) Uani 1 1 d . . .
H11C H 0.0101 0.9161 0.8228 0.020 Uiso 1 1 calc R . .
H11D H -0.0072 0.8740 0.7594 0.020 Uiso 1 1 calc R . .
C12B C 0.1402(3) 0.8766(2) 0.80901(19) 0.0161(9) Uani 1 1 d . . .
C13B C 0.1839(3) 0.8722(2) 0.76148(19) 0.0188(10) Uani 1 1 d . . .
C14B C 0.2879(3) 0.8673(2) 0.7694(2) 0.0185(10) Uani 1 1 d . . .
C15B C 0.3469(3) 0.8685(2) 0.82648(19) 0.0187(10) Uani 1 1 d . . .
H15B H 0.4164 0.8658 0.8322 0.022 Uiso 1 1 calc R . .
C16B C 0.3079(3) 0.8733(2) 0.87556(19) 0.0182(10) Uani 1 1 d . . .
C17B C 0.2037(3) 0.8780(2) 0.8651(2) 0.0204(10) Uani 1 1 d . . .
H17B H 0.1754 0.8823 0.8970 0.024 Uiso 1 1 calc R . .
C18B C 0.3754(4) 0.8675(3) 0.9369(2) 0.0275(11) Uani 1 1 d . . .
C19B C 0.3746(6) 0.7826(3) 0.9450(3) 0.067(2) Uani 1 1 d . . .
H19D H 0.3064 0.7606 0.9431 0.101 Uiso 1 1 calc R . .
H19E H 0.4185 0.7767 0.9825 0.101 Uiso 1 1 calc R . .
H19F H 0.3982 0.7568 0.9145 0.101 Uiso 1 1 calc R . .
C20B C 0.4845(4) 0.9046(5) 0.9440(2) 0.063(2) Uani 1 1 d . . .
H20D H 0.5237 0.9028 0.9835 0.094 Uiso 1 1 calc R . .
H20E H 0.4839 0.9573 0.9357 0.094 Uiso 1 1 calc R . .
H20F H 0.5145 0.8771 0.9172 0.094 Uiso 1 1 calc R . .
C21B C 0.3356(4) 0.9073(3) 0.9850(2) 0.0437(15) Uani 1 1 d . . .
H21D H 0.2704 0.8811 0.9849 0.066 Uiso 1 1 calc R . .
H21E H 0.3288 0.9599 0.9778 0.066 Uiso 1 1 calc R . .
H21F H 0.3826 0.9060 1.0224 0.066 Uiso 1 1 calc R . .
C22B C 0.3354(3) 0.8530(2) 0.71844(19) 0.0181(10) Uani 1 1 d . . .
H22C H 0.3930 0.8919 0.7222 0.022 Uiso 1 1 calc R . .
H22D H 0.2858 0.8571 0.6819 0.022 Uiso 1 1 calc R . .
C23B C 0.3708(3) 0.7733(2) 0.71702(19) 0.0173(9) Uani 1 1 d . . .
C24B C 0.2961(3) 0.7093(2) 0.69771(18) 0.0155(9) Uani 1 1 d . . .
C25B C 0.3279(3) 0.6353(2) 0.69881(18) 0.0160(9) Uani 1 1 d . . .
C26B C 0.4304(3) 0.6273(3) 0.72066(19) 0.0178(10) Uani 1 1 d . . .
H26B H 0.4500 0.5780 0.7210 0.021 Uiso 1 1 calc R . .
C27B C 0.5052(3) 0.6903(2) 0.74203(19) 0.0184(10) Uani 1 1 d . . .
C28B C 0.4732(3) 0.7634(3) 0.73915(19) 0.0197(10) Uani 1 1 d . . .
H28B H 0.5212 0.8066 0.7523 0.024 Uiso 1 1 calc R . .
C29B C 0.6152(4) 0.6786(3) 0.7709(2) 0.0266(11) Uani 1 1 d . . .
C30B C 0.6899(4) 0.7521(3) 0.7761(3) 0.0472(16) Uani 1 1 d . . .
H30D H 0.6836 0.7695 0.7380 0.071 Uiso 1 1 calc R . .
H30E H 0.7583 0.7411 0.7915 0.071 Uiso 1 1 calc R . .
H30F H 0.6745 0.7916 0.8019 0.071 Uiso 1 1 calc R . .
C31B C 0.6509(4) 0.6135(4) 0.7372(3) 0.065(2) Uani 1 1 d . . .
H31D H 0.6121 0.5655 0.7392 0.097 Uiso 1 1 calc R . .
H31E H 0.7218 0.6109 0.7543 0.097 Uiso 1 1 calc R . .
H31F H 0.6411 0.6232 0.6970 0.097 Uiso 1 1 calc R . .
C32B C 0.6193(4) 0.6570(4) 0.8327(3) 0.0556(18) Uani 1 1 d . . .
H32D H 0.5889 0.6940 0.8528 0.083 Uiso 1 1 calc R . .
H32E H 0.6890 0.6566 0.8538 0.083 Uiso 1 1 calc R . .
H32F H 0.5825 0.6068 0.8302 0.083 Uiso 1 1 calc R . .
C33B C 0.2472(3) 0.5651(2) 0.68070(19) 0.0169(9) Uani 1 1 d . . .
H33C H 0.1969 0.5730 0.6454 0.020 Uiso 1 1 calc R . .
H33D H 0.2788 0.5199 0.6722 0.020 Uiso 1 1 calc R . .
C34B C 0.1956(3) 0.5524(2) 0.72975(19) 0.0186(10) Uani 1 1 d . . .
C35B C 0.0956(3) 0.5663(2) 0.72449(19) 0.0165(9) Uani 1 1 d . . .
C36B C 0.0495(3) 0.5615(2) 0.7714(2) 0.0181(10) Uani 1 1 d . . .
C37B C 0.1080(3) 0.5394(2) 0.8230(2) 0.0208(10) Uani 1 1 d . . .
H37B H 0.0793 0.5353 0.8547 0.025 Uiso 1 1 calc R . .
C38B C 0.2072(3) 0.5232(2) 0.8293(2) 0.0199(10) Uani 1 1 d . . .
C39B C 0.2495(3) 0.5302(2) 0.78193(19) 0.0190(10) Uani 1 1 d . . .
H39B H 0.3161 0.5197 0.7855 0.023 Uiso 1 1 calc R . .
C40B C 0.2679(3) 0.5000(3) 0.8883(2) 0.0249(11) Uani 1 1 d . . .
C41B C 0.2109(4) 0.4311(4) 0.9048(3) 0.061(2) Uani 1 1 d . . .
H41D H 0.2060 0.3877 0.8764 0.091 Uiso 1 1 calc R . .
H41E H 0.1437 0.4420 0.9057 0.091 Uiso 1 1 calc R . .
H41F H 0.2466 0.4194 0.9429 0.091 Uiso 1 1 calc R . .
C42B C 0.2840(5) 0.5686(4) 0.9350(2) 0.0559(18) Uani 1 1 d . . .
H42D H 0.2191 0.5803 0.9400 0.084 Uiso 1 1 calc R . .
H42E H 0.3180 0.6126 0.9229 0.084 Uiso 1 1 calc R . .
H42F H 0.3249 0.5561 0.9715 0.084 Uiso 1 1 calc R . .
C43B C 0.3725(4) 0.4798(4) 0.8868(2) 0.0510(17) Uani 1 1 d . . .
H43D H 0.4043 0.4619 0.9234 0.076 Uiso 1 1 calc R . .
H43E H 0.4133 0.5247 0.8807 0.076 Uiso 1 1 calc R . .
H43F H 0.3661 0.4401 0.8553 0.076 Uiso 1 1 calc R . .
C44B C -0.0553(3) 0.5837(2) 0.7677(2) 0.0198(10) Uani 1 1 d . . .
H44C H -0.0954 0.5433 0.7809 0.024 Uiso 1 1 calc R . .
H44D H -0.0887 0.5887 0.7271 0.024 Uiso 1 1 calc R . .
C45B C 0.1015(3) 0.9433(2) 0.6856(2) 0.0204(10) Uani 1 1 d . . .
H45D H 0.0747 0.9713 0.7138 0.031 Uiso 1 1 calc R . .
H45E H 0.0527 0.9367 0.6481 0.031 Uiso 1 1 calc R . .
H45F H 0.1636 0.9715 0.6826 0.031 Uiso 1 1 calc R . .
C46B C -0.0133(3) 0.5223(2) 0.6304(2) 0.0203(10) Uani 1 1 d . . .
H46D H 0.0360 0.4898 0.6233 0.030 Uiso 1 1 calc R . .
H46E H -0.0482 0.5395 0.5941 0.030 Uiso 1 1 calc R . .
H46F H -0.0616 0.4938 0.6466 0.030 Uiso 1 1 calc R . .
C47B C -0.2934(3) 0.6040(3) 0.5854(2) 0.0266(11) Uani 1 1 d . . .
H47D H -0.2963 0.5839 0.5460 0.040 Uiso 1 1 calc R . .
H47E H -0.3589 0.6180 0.5872 0.040 Uiso 1 1 calc R . .
H47F H -0.2751 0.5654 0.6114 0.040 Uiso 1 1 calc R . .
C48B C -0.2148(3) 0.6741(3) 0.60366(19) 0.0178(10) Uani 1 1 d . . .
C49B C -0.2453(3) 0.7464(3) 0.6131(2) 0.0226(11) Uani 1 1 d . . .
H49B H -0.3138 0.7493 0.6107 0.027 Uiso 1 1 calc R . .
C50B C -0.1784(3) 0.8147(3) 0.62585(19) 0.0181(10) Uani 1 1 d . . .
C51B C -0.2237(3) 0.8906(3) 0.6290(2) 0.0285(12) Uani 1 1 d . . .
H51D H -0.1726 0.9326 0.6295 0.043 Uiso 1 1 calc R . .
H51E H -0.2468 0.8966 0.6640 0.043 Uiso 1 1 calc R . .
H51F H -0.2800 0.8903 0.5953 0.043 Uiso 1 1 calc R . .
C52B C 0.1836(4) 0.8809(3) 0.5273(2) 0.0310(12) Uani 1 1 d . . .
H52D H 0.1336 0.8985 0.4966 0.047 Uiso 1 1 calc R . .
H52E H 0.2423 0.8715 0.5135 0.047 Uiso 1 1 calc R . .
H52F H 0.2034 0.9195 0.5605 0.047 Uiso 1 1 calc R . .
C53B C 0.1392(3) 0.8076(3) 0.5452(2) 0.0218(10) Uani 1 1 d . . .
C54B C 0.1517(3) 0.7367(3) 0.5172(2) 0.0250(11) Uani 1 1 d . . .
H54B H 0.1907 0.7370 0.4900 0.030 Uiso 1 1 calc R . .
C55B C 0.1085(3) 0.6666(3) 0.52853(19) 0.0184(10) Uani 1 1 d . . .
C56B C 0.1239(4) 0.5931(3) 0.4944(2) 0.0299(12) Uani 1 1 d . . .
H56D H 0.1707 0.5656 0.5199 0.045 Uiso 1 1 calc R . .
H56E H 0.1509 0.6061 0.4621 0.045 Uiso 1 1 calc R . .
H56F H 0.0597 0.5612 0.4798 0.045 Uiso 1 1 calc R . .
C1 C 0.0925(4) 0.9813(3) 0.0316(3) 0.0424(14) Uani 1 1 d . . .
C2 C 0.0106(5) 0.9777(3) 0.0551(3) 0.0478(16) Uani 1 1 d . . .
C3 C -0.0834(5) 0.9960(3) 0.0233(3) 0.0493(16) Uani 1 1 d . . .
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'
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
O1A U1 O3A 96.14(11) . . ?
O1A U1 O7A 143.38(10) . . ?
O3A U1 O7A 87.84(11) . . ?
O1A U1 O6A 80.98(10) . . ?
O3A U1 O6A 144.26(10) . . ?
O7A U1 O6A 75.07(10) . . ?
O1A U1 O8A 145.94(10) . . ?
O3A U1 O8A 82.42(10) . . ?
O7A U1 O8A 70.68(10) . . ?
O6A U1 O8A 119.24(10) . . ?
O1A U1 O5A 87.18(10) . . ?
O3A U1 O5A 145.15(10) . . ?
O7A U1 O5A 109.79(10) . . ?
O6A U1 O5A 70.56(10) . . ?
O8A U1 O5A 76.00(10) . . ?
O1A U1 O2A 76.02(9) . . ?
O3A U1 O2A 74.17(10) . . ?
O7A U1 O2A 70.12(9) . . ?
O6A U1 O2A 70.57(9) . . ?
O8A U1 O2A 134.61(9) . . ?
O5A U1 O2A 139.51(9) . . ?
O1A U1 O4A 75.42(9) . . ?
O3A U1 O4A 78.04(10) . . ?
O7A U1 O4A 140.49(9) . . ?
O6A U1 O4A 133.88(9) . . ?
O8A U1 O4A 70.98(9) . . ?
O5A U1 O4A 69.25(9) . . ?
O2A U1 O4A 137.27(8) . . ?
C2A O1A U1 175.7(3) . . ?
C13A O2A C45A 112.1(3) . . ?
C13A O2A U1 122.5(2) . . ?
C45A O2A U1 125.4(2) . . ?
C24A O3A U1 178.1(3) . . ?
C35A O4A C46A 113.9(3) . . ?
C35A O4A U1 118.3(2) . . ?
C46A O4A U1 126.2(2) . . ?
C48A O5A U1 136.6(3) . . ?
C50A O6A U1 136.8(3) . . ?
C53A O7A U1 137.7(3) . . ?
C55A O8A U1 136.0(3) . . ?
C6A C1A C2A 118.7(4) . . ?
C6A C1A C44A 123.1(4) . . ?
C2A C1A C44A 117.9(4) . . ?
O1A C2A C3A 120.6(4) . . ?
O1A C2A C1A 119.8(4) . . ?
C3A C2A C1A 119.6(4) . . ?
C4A C3A C2A 118.6(4) . . ?
C4A C3A C11A 122.0(4) . . ?
C2A C3A C11A 119.2(4) . . ?
C3A C4A C5A 123.1(4) . . ?
C4A C5A C6A 116.5(4) . . ?
C4A C5A C7A 120.0(4) . . ?
C6A C5A C7A 123.4(4) . . ?
C1A C6A C5A 123.5(4) . . ?
C10A C7A C8A 108.2(4) . . ?
C10A C7A C9A 108.8(4) . . ?
C8A C7A C9A 108.9(4) . . ?
C10A C7A C5A 112.6(4) . . ?
C8A C7A C5A 109.3(4) . . ?
C9A C7A C5A 109.0(4) . . ?
C12A C11A C3A 110.8(3) . . ?
C13A C12A C17A 118.4(4) . . ?
C13A C12A C11A 122.4(4) . . ?
C17A C12A C11A 119.2(4) . . ?
C14A C13A C12A 122.6(4) . . ?
C14A C13A O2A 119.2(4) . . ?
C12A C13A O2A 118.2(4) . . ?
C13A C14A C15A 117.3(4) . . ?
C13A C14A C22A 123.1(4) . . ?
C15A C14A C22A 119.5(4) . . ?
C16A C15A C14A 122.8(4) . . ?
C15A C16A C17A 117.0(4) . . ?
C15A C16A C18A 120.4(4) . . ?
C17A C16A C18A 122.6(4) . . ?
C12A C17A C16A 121.9(4) . . ?
C19A C18A C20A 109.4(4) . . ?
C19A C18A C16A 113.3(4) . . ?
C20A C18A C16A 110.5(4) . . ?
C19A C18A C21A 107.3(5) . . ?
C20A C18A C21A 108.0(4) . . ?
C16A C18A C21A 108.1(4) . . ?
C14A C22A C23A 112.5(3) . . ?
C28A C23A C24A 118.6(4) . . ?
C28A C23A C22A 122.4(4) . . ?
C24A C23A C22A 118.7(4) . . ?
O3A C24A C25A 120.4(4) . . ?
O3A C24A C23A 120.2(4) . . ?
C25A C24A C23A 119.4(4) . . ?
C26A C25A C24A 119.7(4) . . ?
C26A C25A C33A 121.4(4) . . ?
C24A C25A C33A 118.5(4) . . ?
C25A C26A C27A 122.2(4) . . ?
C28A C27A C26A 116.7(4) . . ?
C28A C27A C29A 124.0(4) . . ?
C26A C27A C29A 119.3(4) . . ?
C23A C28A C27A 123.2(4) . . ?
C27A C29A C30A 109.5(4) . . ?
C27A C29A C32A 110.0(4) . . ?
C30A C29A C32A 107.9(4) . . ?
C27A C29A C31A 112.4(4) . . ?
C30A C29A C31A 108.1(4) . . ?
C32A C29A C31A 108.8(4) . . ?
C25A C33A C34A 109.8(3) . . ?
C35A C34A C39A 118.0(4) . . ?
C35A C34A C33A 122.4(4) . . ?
C39A C34A C33A 119.3(4) . . ?
C34A C35A C36A 121.8(4) . . ?
C34A C35A O4A 119.8(4) . . ?
C36A C35A O4A 118.3(4) . . ?
C35A C36A C37A 117.6(4) . . ?
C35A C36A C44A 123.0(4) . . ?
C37A C36A C44A 119.3(4) . . ?
C38A C37A C36A 123.4(4) . . ?
C39A C38A C37A 116.1(4) . . ?
C39A C38A C40A 121.7(4) . . ?
C37A C38A C40A 121.9(4) . . ?
C34A C39A C38A 123.1(4) . . ?
C41A C40A C38A 113.5(4) . . ?
C41A C40A C42A 109.4(4) . . ?
C38A C40A C42A 108.2(4) . . ?
C41A C40A C43A 107.3(4) . . ?
C38A C40A C43A 109.4(4) . . ?
C42A C40A C43A 108.9(4) . . ?
C36A C44A C1A 110.7(3) . . ?
O5A C48A C49A 124.1(4) . . ?
O5A C48A C47A 117.2(4) . . ?
C49A C48A C47A 118.6(4) . . ?
C50A C49A C48A 123.8(4) . . ?
O6A C50A C49A 125.0(4) . . ?
O6A C50A C51A 114.7(4) . . ?
C49A C50A C51A 120.2(4) . . ?
O7A C53A C54A 124.9(4) . . ?
O7A C53A C52A 115.7(4) . . ?
C54A C53A C52A 119.4(4) . . ?
C53A C54A C55A 122.5(4) . . ?
O8A C55A C54A 125.1(4) . . ?
O8A C55A C56A 116.8(4) . . ?
C54A C55A C56A 118.1(4) . . ?
O3B U2 O1B 97.08(11) . . ?
O3B U2 O5B 142.53(10) . . ?
O1B U2 O5B 86.99(11) . . ?
O3B U2 O6B 146.41(10) . . ?
O1B U2 O6B 84.07(11) . . ?
O5B U2 O6B 71.00(10) . . ?
O3B U2 O8B 80.93(10) . . ?
O1B U2 O8B 145.13(11) . . ?
O5B U2 O8B 75.12(10) . . ?
O6B U2 O8B 116.52(10) . . ?
O3B U2 O7B 85.62(10) . . ?
O1B U2 O7B 144.47(10) . . ?
O5B U2 O7B 112.08(10) . . ?
O6B U2 O7B 75.10(10) . . ?
O8B U2 O7B 70.37(10) . . ?
O3B U2 O4B 75.98(10) . . ?
O1B U2 O4B 74.74(10) . . ?
O5B U2 O4B 69.22(9) . . ?
O6B U2 O4B 135.47(9) . . ?
O8B U2 O4B 71.00(9) . . ?
O7B U2 O4B 139.25(9) . . ?
O3B U2 O2B 76.61(10) . . ?
O1B U2 O2B 77.46(10) . . ?
O5B U2 O2B 139.98(9) . . ?
O6B U2 O2B 70.87(9) . . ?
O8B U2 O2B 134.31(10) . . ?
O7B U2 O2B 68.69(9) . . ?
O4B U2 O2B 137.75(9) . . ?
C2B O1B U2 179.1(3) . . ?
C13B O2B C45B 113.1(3) . . ?
C13B O2B U2 118.7(2) . . ?
C45B O2B U2 127.7(2) . . ?
C24B O3B U2 178.7(3) . . ?
C35B O4B C46B 112.2(3) . . ?
C35B O4B U2 122.0(2) . . ?
C46B O4B U2 125.7(2) . . ?
C48B O5B U2 136.2(3) . . ?
C50B O6B U2 135.1(3) . . ?
C53B O7B U2 136.0(3) . . ?
C55B O8B U2 134.8(3) . . ?
C2B C1B C6B 119.9(4) . . ?
C2B C1B C44B 119.0(4) . . ?
C6B C1B C44B 120.8(4) . . ?
O1B C2B C1B 121.1(4) . . ?
O1B C2B C3B 119.3(4) . . ?
C1B C2B C3B 119.5(4) . . ?
C4B C3B C2B 118.4(4) . . ?
C4B C3B C11B 122.0(4) . . ?
C2B C3B C11B 119.1(4) . . ?
C3B C4B C5B 123.3(4) . . ?
C6B C5B C4B 116.1(4) . . ?
C6B C5B C7B 124.5(4) . . ?
C4B C5B C7B 119.4(4) . . ?
C5B C6B C1B 122.5(4) . . ?
C5B C7B C9B 111.8(4) . . ?
C5B C7B C10B 112.1(4) . . ?
C9B C7B C10B 107.7(4) . . ?
C5B C7B C8B 107.8(4) . . ?
C9B C7B C8B 109.8(4) . . ?
C10B C7B C8B 107.5(4) . . ?
C3B C11B C12B 109.9(3) . . ?
C17B C12B C13B 118.2(4) . . ?
C17B C12B C11B 119.8(4) . . ?
C13B C12B C11B 121.8(4) . . ?
O2B C13B C12B 119.6(4) . . ?
O2B C13B C14B 119.0(4) . . ?
C12B C13B C14B 121.4(4) . . ?
C15B C14B C13B 117.6(4) . . ?
C15B C14B C22B 119.6(4) . . ?
C13B C14B C22B 122.5(4) . . ?
C14B C15B C16B 123.6(4) . . ?
C15B C16B C17B 116.4(4) . . ?
C15B C16B C18B 121.0(4) . . ?
C17B C16B C18B 122.4(4) . . ?
C12B C17B C16B 122.8(4) . . ?
C19B C18B C21B 108.8(5) . . ?
C19B C18B C20B 110.0(5) . . ?
C21B C18B C20B 107.3(4) . . ?
C19B C18B C16B 107.2(4) . . ?
C21B C18B C16B 111.9(4) . . ?
C20B C18B C16B 111.5(4) . . ?
C14B C22B C23B 110.7(4) . . ?
C28B C23B C24B 120.6(4) . . ?
C28B C23B C22B 121.3(4) . . ?
C24B C23B C22B 117.8(4) . . ?
O3B C24B C23B 121.1(4) . . ?
O3B C24B C25B 120.8(4) . . ?
C23B C24B C25B 118.1(4) . . ?
C26B C25B C24B 119.9(4) . . ?
C26B C25B C33B 121.2(4) . . ?
C24B C25B C33B 118.7(4) . . ?
C25B C26B C27B 122.7(4) . . ?
C28B C27B C26B 116.9(4) . . ?
C28B C27B C29B 122.1(4) . . ?
C26B C27B C29B 120.8(4) . . ?
C27B C28B C23B 121.7(4) . . ?
C32B C29B C31B 108.3(5) . . ?
C32B C29B C27B 107.8(4) . . ?
C31B C29B C27B 111.7(4) . . ?
C32B C29B C30B 108.3(5) . . ?
C31B C29B C30B 108.4(5) . . ?
C27B C29B C30B 112.3(4) . . ?
C34B C33B C25B 109.9(3) . . ?
C39B C34B C35B 118.5(4) . . ?
C39B C34B C33B 120.1(4) . . ?
C35B C34B C33B 121.3(4) . . ?
C34B C35B C36B 122.0(4) . . ?
C34B C35B O4B 119.8(4) . . ?
C36B C35B O4B 118.1(4) . . ?
C37B C36B C35B 116.8(4) . . ?
C37B C36B C44B 121.1(4) . . ?
C35B C36B C44B 122.1(4) . . ?
C38B C37B C36B 122.7(4) . . ?
C37B C38B C39B 118.1(4) . . ?
C37B C38B C40B 119.7(4) . . ?
C39B C38B C40B 122.2(4) . . ?
C34B C39B C38B 121.9(4) . . ?
C41B C40B C43B 107.6(5) . . ?
C41B C40B C42B 110.8(5) . . ?
C43B C40B C42B 106.8(5) . . ?
C41B C40B C38B 110.1(4) . . ?
C43B C40B C38B 113.1(4) . . ?
C42B C40B C38B 108.5(4) . . ?
C36B C44B C1B 111.3(4) . . ?
O5B C48B C49B 123.9(4) . . ?
O5B C48B C47B 116.2(4) . . ?
C49B C48B C47B 119.9(4) . . ?
C48B C49B C50B 123.5(4) . . ?
O6B C50B C49B 125.3(4) . . ?
O6B C50B C51B 116.6(4) . . ?
C49B C50B C51B 117.9(4) . . ?
O7B C53B C54B 123.9(4) . . ?
O7B C53B C52B 117.2(4) . . ?
C54B C53B C52B 118.8(4) . . ?
C55B C54B C53B 122.8(4) . . ?
O8B C55B C54B 126.2(4) . . ?
O8B C55B C56B 115.0(4) . . ?
C54B C55B C56B 118.8(4) . . ?
C2 C1 C3 119.9(5) . 2_575 ?
C1 C2 C3 120.8(6) . . ?
C1 C3 C2 119.3(6) 2_575 . ?
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 O1A 2.145(3) . ?
U1 O3A 2.170(3) . ?
U1 O7A 2.338(3) . ?
U1 O6A 2.353(3) . ?
U1 O8A 2.380(3) . ?
U1 O5A 2.401(3) . ?
U1 O2A 2.606(3) . ?
U1 O4A 2.609(3) . ?
O1A C2A 1.351(5) . ?
O2A C13A 1.395(5) . ?
O2A C45A 1.451(5) . ?
O3A C24A 1.336(5) . ?
O4A C35A 1.405(5) . ?
O4A C46A 1.447(5) . ?
O5A C48A 1.276(5) . ?
O6A C50A 1.279(5) . ?
O7A C53A 1.278(5) . ?
O8A C55A 1.264(5) . ?
C1A C6A 1.370(6) . ?
C1A C2A 1.419(6) . ?
C1A C44A 1.517(6) . ?
C2A C3A 1.408(6) . ?
C3A C4A 1.390(6) . ?
C3A C11A 1.524(6) . ?
C4A C5A 1.390(6) . ?
C5A C6A 1.395(6) . ?
C5A C7A 1.547(6) . ?
C7A C10A 1.528(6) . ?
C7A C8A 1.537(7) . ?
C7A C9A 1.541(7) . ?
C11A C12A 1.511(6) . ?
C12A C13A 1.391(6) . ?
C12A C17A 1.393(6) . ?
C13A C14A 1.383(6) . ?
C14A C15A 1.405(6) . ?
C14A C22A 1.500(6) . ?
C15A C16A 1.398(6) . ?
C16A C17A 1.406(6) . ?
C16A C18A 1.525(7) . ?
C18A C19A 1.519(7) . ?
C18A C20A 1.524(7) . ?
C18A C21A 1.548(7) . ?
C22A C23A 1.507(6) . ?
C23A C28A 1.382(6) . ?
C23A C24A 1.417(6) . ?
C24A C25A 1.405(6) . ?
C25A C26A 1.378(6) . ?
C25A C33A 1.498(6) . ?
C26A C27A 1.407(6) . ?
C27A C28A 1.393(6) . ?
C27A C29A 1.534(6) . ?
C29A C30A 1.534(7) . ?
C29A C32A 1.538(7) . ?
C29A C31A 1.546(7) . ?
C33A C34A 1.531(6) . ?
C34A C35A 1.390(6) . ?
C34A C39A 1.394(6) . ?
C35A C36A 1.393(6) . ?
C36A C37A 1.396(6) . ?
C36A C44A 1.513(6) . ?
C37A C38A 1.396(6) . ?
C38A C39A 1.395(6) . ?
C38A C40A 1.519(6) . ?
C40A C41A 1.518(7) . ?
C40A C42A 1.528(7) . ?
C40A C43A 1.536(6) . ?
C47A C48A 1.502(6) . ?
C48A C49A 1.405(6) . ?
C49A C50A 1.380(6) . ?
C50A C51A 1.505(6) . ?
C52A C53A 1.521(6) . ?
C53A C54A 1.387(6) . ?
C54A C55A 1.411(6) . ?
C55A C56A 1.512(6) . ?
U2 O3B 2.154(3) . ?
U2 O1B 2.158(3) . ?
U2 O5B 2.345(3) . ?
U2 O6B 2.370(3) . ?
U2 O8B 2.375(3) . ?
U2 O7B 2.378(3) . ?
U2 O4B 2.609(3) . ?
U2 O2B 2.628(3) . ?
O1B C2B 1.338(5) . ?
O2B C13B 1.395(5) . ?
O2B C45B 1.460(5) . ?
O3B C24B 1.328(5) . ?
O4B C35B 1.415(5) . ?
O4B C46B 1.444(5) . ?
O5B C48B 1.282(5) . ?
O6B C50B 1.255(5) . ?
O7B C53B 1.266(5) . ?
O8B C55B 1.266(5) . ?
C1B C2B 1.387(6) . ?
C1B C6B 1.399(6) . ?
C1B C44B 1.529(6) . ?
C2B C3B 1.423(6) . ?
C3B C4B 1.386(6) . ?
C3B C11B 1.500(6) . ?
C4B C5B 1.410(6) . ?
C5B C6B 1.394(6) . ?
C5B C7B 1.518(6) . ?
C7B C9B 1.526(7) . ?
C7B C10B 1.529(7) . ?
C7B C8B 1.540(7) . ?
C11B C12B 1.517(6) . ?
C12B C17B 1.391(6) . ?
C12B C13B 1.396(6) . ?
C13B C14B 1.398(6) . ?
C14B C15B 1.387(6) . ?
C14B C22B 1.518(6) . ?
C15B C16B 1.391(6) . ?
C16B C17B 1.394(6) . ?
C16B C18B 1.532(6) . ?
C18B C19B 1.516(7) . ?
C18B C21B 1.525(7) . ?
C18B C20B 1.528(7) . ?
C22B C23B 1.525(6) . ?
C23B C28B 1.400(6) . ?
C23B C24B 1.404(6) . ?
C24B C25B 1.410(6) . ?
C25B C26B 1.393(6) . ?
C25B C33B 1.525(6) . ?
C26B C27B 1.397(6) . ?
C27B C28B 1.396(6) . ?
C27B C29B 1.529(6) . ?
C29B C32B 1.527(7) . ?
C29B C31B 1.528(7) . ?
C29B C30B 1.540(7) . ?
C33B C34B 1.517(6) . ?
C34B C39B 1.379(6) . ?
C34B C35B 1.387(6) . ?
C35B C36B 1.407(6) . ?
C36B C37B 1.391(6) . ?
C36B C44B 1.503(6) . ?
C37B C38B 1.386(6) . ?
C38B C39B 1.388(6) . ?
C38B C40B 1.545(6) . ?
C40B C41B 1.503(7) . ?
C40B C43B 1.512(7) . ?
C40B C42B 1.528(7) . ?
C47B C48B 1.510(6) . ?
C48B C49B 1.391(6) . ?
C49B C50B 1.397(6) . ?
C50B C51B 1.525(6) . ?
C52B C53B 1.502(6) . ?
C53B C54B 1.408(6) . ?
C54B C55B 1.385(7) . ?
C55B C56B 1.527(6) . ?
C1 C2 1.362(8) . ?
C1 C3 1.369(8) 2_575 ?
C2 C3 1.400(8) . ?
C3 C1 1.369(8) 2_575 ?
