#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007182.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_7007182
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 H74 O8.25 U'
_chemical_formula_weight         1129.19
_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                93.687(4)
_cell_angle_beta                 104.607(4)
_cell_angle_gamma                95.635(4)
_cell_formula_units_Z            4
_cell_length_a                   13.6389(6)
_cell_length_b                   17.5399(13)
_cell_length_c                   23.6723(18)
_cell_measurement_reflns_used    157072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.00
_cell_volume                     5430.1(6)
_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 six 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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            157072
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.040
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light green'
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.635
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1252
_refine_ls_number_reflns         20550
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                15188
_reflns_number_total             20550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b601237j.txt
_cod_data_source_block           3.0.25thf
_cod_database_code               7007182
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 0.559667(18) 0.762884(14) 0.431899(11) 0.01706(9) Uani 1 1 d . . .
O1A O 0.3976(3) 0.7622(3) 0.3975(2) 0.0209(11) Uani 1 1 d . . .
O2A O 0.5062(3) 0.6340(3) 0.3653(2) 0.0194(10) Uani 1 1 d . . .
O3A O 0.6004(4) 0.7854(3) 0.3515(2) 0.0218(11) Uani 1 1 d . . .
O4A O 0.5339(3) 0.9071(2) 0.4239(2) 0.0160(10) Uani 1 1 d . . .
O5A O 0.5396(4) 0.8203(3) 0.5227(2) 0.0213(11) Uani 1 1 d . . .
O6A O 0.5035(4) 0.6659(3) 0.4845(2) 0.0246(11) Uani 1 1 d . . .
O7A O 0.6900(4) 0.6832(3) 0.4512(2) 0.0241(11) Uani 1 1 d . . .
O8A O 0.7187(3) 0.8399(3) 0.4745(2) 0.0212(11) Uani 1 1 d . . .
C1A C 0.2476(5) 0.8260(4) 0.3830(3) 0.0196(15) Uani 1 1 d . . .
C2A C 0.2958(5) 0.7589(4) 0.3782(3) 0.0213(15) Uani 1 1 d . . .
C3A C 0.2362(5) 0.6888(4) 0.3537(3) 0.0219(15) Uani 1 1 d . . .
C4A C 0.1316(5) 0.6890(4) 0.3330(3) 0.0227(16) Uani 1 1 d . . .
H4A H 0.0920 0.6427 0.3168 0.027 Uiso 1 1 calc R . .
C5A C 0.0828(5) 0.7546(4) 0.3352(3) 0.0235(16) Uani 1 1 d . . .
C6A C 0.1435(5) 0.8228(4) 0.3609(3) 0.0238(16) Uani 1 1 d . . .
H6A H 0.1128 0.8675 0.3632 0.029 Uiso 1 1 calc R . .
C7A C -0.0328(5) 0.7518(4) 0.3066(4) 0.0282(17) Uani 1 1 d . . .
C8A C -0.0918(6) 0.6871(5) 0.3296(5) 0.047(2) Uani 1 1 d . . .
H8A1 H -0.0786 0.6381 0.3144 0.071 Uiso 1 1 calc R . .
H8A2 H -0.1636 0.6912 0.3171 0.071 Uiso 1 1 calc R . .
H8A3 H -0.0702 0.6913 0.3717 0.071 Uiso 1 1 calc R . .
C9A C -0.0512(7) 0.7353(6) 0.2399(4) 0.045(2) Uani 1 1 d . . .
H9A1 H -0.0186 0.7775 0.2248 0.068 Uiso 1 1 calc R . .
H9A2 H -0.1232 0.7292 0.2216 0.068 Uiso 1 1 calc R . .
H9A3 H -0.0233 0.6890 0.2316 0.068 Uiso 1 1 calc R . .
C10A C -0.0744(6) 0.8269(5) 0.3190(4) 0.040(2) Uani 1 1 d . . .
H10A H -0.0539 0.8420 0.3603 0.060 Uiso 1 1 calc R . .
H10B H -0.1476 0.8196 0.3058 0.060 Uiso 1 1 calc R . .
H10C H -0.0481 0.8662 0.2985 0.060 Uiso 1 1 calc R . .
C11A C 0.2880(5) 0.6175(4) 0.3476(3) 0.0215(15) Uani 1 1 d . . .
H11A H 0.2379 0.5723 0.3404 0.026 Uiso 1 1 calc R . .
H11B H 0.3388 0.6133 0.3839 0.026 Uiso 1 1 calc R . .
C12A C 0.3388(5) 0.6209(4) 0.2975(3) 0.0193(15) Uani 1 1 d . . .
C13A C 0.4442(5) 0.6317(4) 0.3073(3) 0.0200(15) Uani 1 1 d . . .
C14A C 0.4919(5) 0.6398(4) 0.2614(3) 0.0192(15) Uani 1 1 d . . .
C15A C 0.4297(6) 0.6350(4) 0.2046(3) 0.0254(16) Uani 1 1 d . . .
H15A H 0.4598 0.6400 0.1737 0.030 Uiso 1 1 calc R . .
C16A C 0.3232(6) 0.6230(4) 0.1925(3) 0.0263(17) Uani 1 1 d . . .
C17A C 0.2793(6) 0.6167(4) 0.2392(3) 0.0242(16) Uani 1 1 d . . .
H17A H 0.2086 0.6096 0.2317 0.029 Uiso 1 1 calc R . .
C18A C 0.2583(6) 0.6152(5) 0.1283(3) 0.0320(19) Uani 1 1 d . . .
C19A C 0.1452(7) 0.6127(7) 0.1233(5) 0.065(3) Uani 1 1 d U . .
H19A H 0.1234 0.5699 0.1423 0.097 Uiso 1 1 calc R . .
H19B H 0.1082 0.6070 0.0827 0.097 Uiso 1 1 calc R . .
H19C H 0.1321 0.6597 0.1417 0.097 Uiso 1 1 calc R . .
C20A C 0.2883(7) 0.6827(5) 0.0956(4) 0.053(3) Uani 1 1 d . . .
H20A H 0.2454 0.6775 0.0562 0.080 Uiso 1 1 calc R . .
H20B H 0.3583 0.6828 0.0945 0.080 Uiso 1 1 calc R . .
H20C H 0.2802 0.7302 0.1154 0.080 Uiso 1 1 calc R . .
C21A C 0.2779(9) 0.5400(6) 0.0977(5) 0.065(3) Uani 1 1 d U . .
H21A H 0.2663 0.4979 0.1200 0.098 Uiso 1 1 calc R . .
H21B H 0.3471 0.5445 0.0948 0.098 Uiso 1 1 calc R . .
H21C H 0.2323 0.5310 0.0591 0.098 Uiso 1 1 calc R . .
C22A C 0.6052(5) 0.6577(4) 0.2722(3) 0.0211(15) Uani 1 1 d . . .
H22A H 0.6294 0.6232 0.2464 0.025 Uiso 1 1 calc R . .
H22B H 0.6382 0.6495 0.3123 0.025 Uiso 1 1 calc R . .
C23A C 0.6333(5) 0.7409(4) 0.2613(3) 0.0172(14) Uani 1 1 d . . .
C24A C 0.6263(5) 0.8004(4) 0.3017(3) 0.0187(15) Uani 1 1 d . . .
C25A C 0.6491(5) 0.8768(4) 0.2908(3) 0.0156(14) Uani 1 1 d . . .
C26A C 0.6747(5) 0.8925(4) 0.2397(3) 0.0226(16) Uani 1 1 d . . .
H26A H 0.6892 0.9436 0.2331 0.027 Uiso 1 1 calc R . .
C27A C 0.6796(5) 0.8340(4) 0.1972(3) 0.0216(15) Uani 1 1 d . . .
C28A C 0.6585(5) 0.7592(4) 0.2096(3) 0.0244(16) Uani 1 1 d . . .
H28A H 0.6612 0.7192 0.1825 0.029 Uiso 1 1 calc R . .
C29A C 0.7032(6) 0.8572(5) 0.1401(4) 0.0309(18) Uani 1 1 d . . .
C30A C 0.6234(7) 0.9084(5) 0.1101(4) 0.044(2) Uani 1 1 d . . .
H30A H 0.5568 0.8796 0.1001 0.066 Uiso 1 1 calc R . .
H30B H 0.6392 0.9246 0.0751 0.066 Uiso 1 1 calc R . .
H30C H 0.6246 0.9527 0.1363 0.066 Uiso 1 1 calc R . .
C31A C 0.6977(8) 0.7863(5) 0.0972(4) 0.045(2) Uani 1 1 d . . .
H31A H 0.7471 0.7537 0.1148 0.068 Uiso 1 1 calc R . .
H31B H 0.7119 0.8026 0.0618 0.068 Uiso 1 1 calc R . .
H31C H 0.6306 0.7585 0.0881 0.068 Uiso 1 1 calc R . .
C32A C 0.8091(7) 0.9024(5) 0.1527(4) 0.046(2) Uani 1 1 d . . .
H32A H 0.8101 0.9504 0.1749 0.069 Uiso 1 1 calc R . .
H32B H 0.8251 0.9121 0.1164 0.069 Uiso 1 1 calc R . .
H32C H 0.8587 0.8730 0.1748 0.069 Uiso 1 1 calc R . .
C33A C 0.6366(5) 0.9408(4) 0.3336(3) 0.0182(14) Uani 1 1 d . . .
H33A H 0.6697 0.9892 0.3261 0.022 Uiso 1 1 calc R . .
H33B H 0.6687 0.9303 0.3734 0.022 Uiso 1 1 calc R . .
C34A C 0.5241(5) 0.9467(4) 0.3271(3) 0.0194(15) Uani 1 1 d . . .
C35A C 0.4769(5) 0.9288(4) 0.3708(3) 0.0180(14) Uani 1 1 d . . .
C36A C 0.3702(5) 0.9273(4) 0.3614(3) 0.0195(15) Uani 1 1 d . . .
C37A C 0.3150(5) 0.9463(4) 0.3076(3) 0.0199(15) Uani 1 1 d . . .
H37A H 0.2450 0.9466 0.3014 0.024 Uiso 1 1 calc R . .
C38A C 0.3590(5) 0.9651(4) 0.2619(3) 0.0236(16) Uani 1 1 d . . .
C39A C 0.4654(6) 0.9654(4) 0.2742(3) 0.0232(16) Uani 1 1 d . . .
H39A H 0.4978 0.9788 0.2455 0.028 Uiso 1 1 calc R . .
C40A C 0.2924(5) 0.9786(4) 0.2018(3) 0.0281(17) Uani 1 1 d . . .
C41A C 0.3541(7) 1.0152(6) 0.1636(4) 0.052(3) Uani 1 1 d . . .
H41A H 0.3872 1.0646 0.1821 0.077 Uiso 1 1 calc R . .
H41B H 0.3096 1.0214 0.1261 0.077 Uiso 1 1 calc R . .
H41C H 0.4045 0.9829 0.1584 0.077 Uiso 1 1 calc R . .
C42A C 0.2394(8) 0.9010(5) 0.1719(4) 0.056(3) Uani 1 1 d . . .
H42A H 0.2895 0.8686 0.1661 0.084 Uiso 1 1 calc R . .
H42B H 0.1946 0.9079 0.1347 0.084 Uiso 1 1 calc R . .
H42C H 0.2005 0.8772 0.1961 0.084 Uiso 1 1 calc R . .
C43A C 0.2118(7) 1.0316(6) 0.2083(4) 0.045(2) Uani 1 1 d . . .
H43A H 0.1681 1.0078 0.2298 0.067 Uiso 1 1 calc R . .
H43B H 0.1719 1.0402 0.1701 0.067 Uiso 1 1 calc R . .
H43C H 0.2452 1.0798 0.2289 0.067 Uiso 1 1 calc R . .
C44A C 0.3160(5) 0.9011(4) 0.4066(3) 0.0195(15) Uani 1 1 d . . .
H44A H 0.2751 0.9401 0.4156 0.023 Uiso 1 1 calc R . .
H44B H 0.3658 0.8936 0.4425 0.023 Uiso 1 1 calc R . .
C45A C 0.5272(5) 0.5589(4) 0.3817(3) 0.0249(16) Uani 1 1 d . . .
H45A H 0.4642 0.5275 0.3792 0.037 Uiso 1 1 calc R . .
H45B H 0.5693 0.5630 0.4212 0.037 Uiso 1 1 calc R . .
H45C H 0.5620 0.5358 0.3558 0.037 Uiso 1 1 calc R . .
C46A C 0.5907(6) 0.9713(4) 0.4642(3) 0.0257(16) Uani 1 1 d . . .
H46A H 0.6485 0.9910 0.4510 0.038 Uiso 1 1 calc R . .
H46B H 0.6139 0.9544 0.5026 0.038 Uiso 1 1 calc R . .
H46C H 0.5476 1.0111 0.4656 0.038 Uiso 1 1 calc R . .
C47A C 0.4955(7) 0.8599(4) 0.6104(3) 0.0307(18) Uani 1 1 d . . .
H47A H 0.5412 0.9045 0.6088 0.046 Uiso 1 1 calc R . .
H47B H 0.5172 0.8398 0.6477 0.046 Uiso 1 1 calc R . .
H47C H 0.4277 0.8738 0.6052 0.046 Uiso 1 1 calc R . .
C48A C 0.4964(5) 0.7994(4) 0.5622(3) 0.0210(15) Uani 1 1 d . . .
C49A C 0.4534(6) 0.7243(4) 0.5641(3) 0.0268(17) Uani 1 1 d . . .
H49A H 0.4202 0.7151 0.5932 0.032 Uiso 1 1 calc R . .
C50A C 0.4569(5) 0.6627(4) 0.5254(3) 0.0177(14) Uani 1 1 d . . .
C51A C 0.4094(6) 0.5835(4) 0.5315(4) 0.0328(19) Uani 1 1 d . . .
H51A H 0.3498 0.5691 0.4995 0.049 Uiso 1 1 calc R . .
H51B H 0.3905 0.5835 0.5679 0.049 Uiso 1 1 calc R . .
H51C H 0.4576 0.5473 0.5309 0.049 Uiso 1 1 calc R . .
C52A C 0.8356(6) 0.6164(4) 0.4577(4) 0.0321(19) Uani 1 1 d . . .
H52A H 0.8345 0.5903 0.4919 0.048 Uiso 1 1 calc R . .
H52B H 0.9049 0.6282 0.4558 0.048 Uiso 1 1 calc R . .
H52C H 0.7979 0.5840 0.4233 0.048 Uiso 1 1 calc R . .
C53A C 0.7867(5) 0.6914(4) 0.4608(3) 0.0224(15) Uani 1 1 d U . .
C54A C 0.8495(6) 0.7605(4) 0.4744(3) 0.0240(16) Uani 1 1 d . . .
H54A H 0.9193 0.7608 0.4789 0.029 Uiso 1 1 calc R . .
C55A C 0.8090(5) 0.8315(4) 0.4816(3) 0.0226(15) Uani 1 1 d U . .
C56A C 0.8856(6) 0.9032(4) 0.4987(4) 0.0318(19) Uani 1 1 d . . .
H56A H 0.9032 0.9203 0.4644 0.048 Uiso 1 1 calc R . .
H56B H 0.9459 0.8917 0.5263 0.048 Uiso 1 1 calc R . .
H56C H 0.8563 0.9430 0.5163 0.048 Uiso 1 1 calc R . .
U2 U 0.040762(18) 0.728878(14) 0.648982(11) 0.01747(9) Uani 1 1 d . . .
O1B O 0.0048(4) 0.7244(3) 0.7326(2) 0.0229(11) Uani 1 1 d . . .
O2B O 0.1226(3) 0.8643(3) 0.7029(2) 0.0202(10) Uani 1 1 d . . .
O3B O 0.2000(3) 0.7153(3) 0.6799(2) 0.0208(10) Uani 1 1 d . . .
O4B O 0.0406(3) 0.5847(2) 0.6703(2) 0.0225(11) Uani 1 1 d . . .
O5B O -0.1206(3) 0.6608(3) 0.6068(2) 0.0230(11) Uani 1 1 d . . .
O6B O -0.0825(3) 0.8169(3) 0.6317(2) 0.0237(11) Uani 1 1 d . . .
O7B O 0.0921(4) 0.8119(3) 0.5839(2) 0.0222(11) Uani 1 1 d . . .
O8B O 0.0604(4) 0.6541(3) 0.5660(2) 0.0219(11) Uani 1 1 d . . .
C1B C -0.0474(5) 0.6539(4) 0.8051(3) 0.0229(16) Uani 1 1 d . . .
C2B C -0.0184(5) 0.7237(4) 0.7845(3) 0.0204(15) Uani 1 1 d . . .
C3B C -0.0113(5) 0.7929(4) 0.8188(3) 0.0223(16) Uani 1 1 d . . .
C4B C -0.0325(5) 0.7909(4) 0.8732(3) 0.0228(16) Uani 1 1 d . . .
H4B H -0.0291 0.8372 0.8956 0.027 Uiso 1 1 calc R . .
C5B C -0.0589(5) 0.7218(4) 0.8959(3) 0.0245(16) Uani 1 1 d . . .
C6B C -0.0666(5) 0.6550(4) 0.8606(3) 0.0238(16) Uani 1 1 d . . .
H6B H -0.0853 0.6085 0.8741 0.029 Uiso 1 1 calc R . .
C7B C -0.0715(6) 0.7242(5) 0.9581(4) 0.035(2) Uani 1 1 d . . .
C8B C 0.0282(7) 0.7617(6) 1.0011(4) 0.048(2) Uani 1 1 d . . .
H8B1 H 0.0832 0.7335 0.9971 0.072 Uiso 1 1 calc R . .
H8B2 H 0.0214 0.7613 1.0405 0.072 Uiso 1 1 calc R . .
H8B3 H 0.0422 0.8139 0.9927 0.072 Uiso 1 1 calc R . .
C9B C -0.1595(8) 0.7719(6) 0.9630(4) 0.053(3) Uani 1 1 d . . .
H9B1 H -0.1526 0.8187 0.9447 0.080 Uiso 1 1 calc R . .
H9B2 H -0.1566 0.7839 1.0035 0.080 Uiso 1 1 calc R . .
H9B3 H -0.2238 0.7426 0.9436 0.080 Uiso 1 1 calc R . .
C10B C -0.0945(8) 0.6438(5) 0.9763(4) 0.051(3) Uani 1 1 d . . .
H10D H -0.1515 0.6163 0.9474 0.076 Uiso 1 1 calc R . .
H10E H -0.1106 0.6480 1.0135 0.076 Uiso 1 1 calc R . .
H10F H -0.0359 0.6166 0.9795 0.076 Uiso 1 1 calc R . .
C11B C 0.0266(5) 0.8672(4) 0.7992(3) 0.0221(15) Uani 1 1 d . . .
H11C H 0.0113 0.9101 0.8221 0.027 Uiso 1 1 calc R . .
H11D H -0.0074 0.8703 0.7583 0.027 Uiso 1 1 calc R . .
C12B C 0.1428(5) 0.8716(4) 0.8072(3) 0.0201(15) Uani 1 1 d . . .
C13B C 0.1858(5) 0.8676(4) 0.7604(3) 0.0186(15) Uani 1 1 d . . .
C14B C 0.2898(5) 0.8625(4) 0.7685(3) 0.0213(15) Uani 1 1 d . . .
C15B C 0.3493(6) 0.8635(4) 0.8255(3) 0.0250(16) Uani 1 1 d . . .
H15B H 0.4189 0.8606 0.8314 0.030 Uiso 1 1 calc R . .
C16B C 0.3100(6) 0.8687(4) 0.8739(3) 0.0240(16) Uani 1 1 d . . .
C17B C 0.2050(5) 0.8722(4) 0.8635(3) 0.0226(16) Uani 1 1 d . . .
H17B H 0.1762 0.8750 0.8951 0.027 Uiso 1 1 calc R . .
C18B C 0.3758(6) 0.8629(5) 0.9359(3) 0.0315(18) Uani 1 1 d . . .
C19B C 0.3779(9) 0.7784(6) 0.9451(5) 0.065(3) Uani 1 1 d U . .
H19D H 0.3112 0.7561 0.9459 0.098 Uiso 1 1 calc R . .
H19E H 0.4258 0.7730 0.9816 0.098 Uiso 1 1 calc R . .
H19F H 0.3980 0.7526 0.9136 0.098 Uiso 1 1 calc R . .
C20B C 0.4854(7) 0.9009(7) 0.9432(4) 0.062(3) Uani 1 1 d . . .
H20D H 0.5230 0.9029 0.9835 0.093 Uiso 1 1 calc R . .
H20E H 0.4835 0.9522 0.9313 0.093 Uiso 1 1 calc R . .
H20F H 0.5180 0.8713 0.9193 0.093 Uiso 1 1 calc R . .
C21B C 0.3375(7) 0.9014(6) 0.9834(4) 0.050(3) Uani 1 1 d . . .
H21D H 0.2719 0.8759 0.9832 0.075 Uiso 1 1 calc R . .
H21E H 0.3317 0.9544 0.9766 0.075 Uiso 1 1 calc R . .
H21F H 0.3846 0.8986 1.0208 0.075 Uiso 1 1 calc R . .
C22B C 0.3383(5) 0.8496(4) 0.7173(3) 0.0188(15) Uani 1 1 d . . .
H22C H 0.2892 0.8549 0.6806 0.023 Uiso 1 1 calc R . .
H22D H 0.3966 0.8881 0.7217 0.023 Uiso 1 1 calc R . .
C23B C 0.3723(5) 0.7696(4) 0.7164(3) 0.0194(15) Uani 1 1 d . . .
C24B C 0.3002(5) 0.7054(4) 0.6976(3) 0.0186(15) Uani 1 1 d . . .
C25B C 0.3300(5) 0.6318(4) 0.6976(3) 0.0213(15) Uani 1 1 d . . .
C26B C 0.4329(5) 0.6238(4) 0.7193(3) 0.0225(15) Uani 1 1 d . . .
H26B H 0.4524 0.5745 0.7203 0.027 Uiso 1 1 calc R . .
C27B C 0.5080(5) 0.6861(4) 0.7397(3) 0.0227(16) Uani 1 1 d . . .
C28B C 0.4751(5) 0.7590(4) 0.7378(3) 0.0222(15) Uani 1 1 d . . .
H28B H 0.5230 0.8020 0.7513 0.027 Uiso 1 1 calc R . .
C29B C 0.6195(6) 0.6735(5) 0.7690(4) 0.0289(17) Uani 1 1 d . . .
C30B C 0.6920(6) 0.7478(5) 0.7770(5) 0.046(2) Uani 1 1 d . . .
H30D H 0.6857 0.7684 0.7398 0.069 Uiso 1 1 calc R . .
H30E H 0.7609 0.7371 0.7924 0.069 Uiso 1 1 calc R . .
H30F H 0.6750 0.7845 0.8038 0.069 Uiso 1 1 calc R . .
C31B C 0.6541(7) 0.6135(6) 0.7310(5) 0.065(3) Uani 1 1 d U . .
H31D H 0.6158 0.5644 0.7305 0.097 Uiso 1 1 calc R . .
H31E H 0.7254 0.6100 0.7468 0.097 Uiso 1 1 calc R . .
H31F H 0.6428 0.6283 0.6917 0.097 Uiso 1 1 calc R . .
C32B C 0.6229(7) 0.6447(7) 0.8291(5) 0.060(3) Uani 1 1 d . . .
H32D H 0.5840 0.6748 0.8487 0.090 Uiso 1 1 calc R . .
H32E H 0.6924 0.6496 0.8523 0.090 Uiso 1 1 calc R . .
H32F H 0.5945 0.5917 0.8242 0.090 Uiso 1 1 calc R . .
C33B C 0.2504(5) 0.5631(4) 0.6799(3) 0.0226(16) Uani 1 1 d . . .
H33C H 0.2819 0.5180 0.6715 0.027 Uiso 1 1 calc R . .
H33D H 0.1998 0.5717 0.6447 0.027 Uiso 1 1 calc R . .
C34B C 0.1988(5) 0.5493(4) 0.7286(3) 0.0193(15) Uani 1 1 d . . .
C35B C 0.0984(5) 0.5634(4) 0.7241(3) 0.0217(15) Uani 1 1 d . . .
C36B C 0.0538(5) 0.5571(4) 0.7708(3) 0.0212(15) Uani 1 1 d . . .
C37B C 0.1119(6) 0.5346(4) 0.8231(3) 0.0282(17) Uani 1 1 d . . .
H37B H 0.0831 0.5304 0.8546 0.034 Uiso 1 1 calc R . .
C38B C 0.2121(6) 0.5182(4) 0.8296(3) 0.0236(16) Uani 1 1 d . . .
C39B C 0.2543(5) 0.5272(4) 0.7811(3) 0.0237(16) Uani 1 1 d . . .
H39B H 0.3214 0.5178 0.7847 0.028 Uiso 1 1 calc R . .
C40B C 0.2738(6) 0.4953(4) 0.8881(3) 0.0273(17) Uani 1 1 d . . .
C41B C 0.2181(9) 0.4231(7) 0.9033(5) 0.073(3) Uani 1 1 d U . .
H41D H 0.2181 0.3807 0.8755 0.109 Uiso 1 1 calc R . .
H41E H 0.1491 0.4314 0.9019 0.109 Uiso 1 1 calc R . .
H41F H 0.2521 0.4117 0.9420 0.109 Uiso 1 1 calc R . .
C42B C 0.2871(9) 0.5617(7) 0.9357(5) 0.070(3) Uani 1 1 d U . .
H42D H 0.2218 0.5692 0.9422 0.106 Uiso 1 1 calc R . .
H42E H 0.3157 0.6079 0.9233 0.106 Uiso 1 1 calc R . .
H42F H 0.3319 0.5496 0.9714 0.106 Uiso 1 1 calc R . .
C43B C 0.3812(7) 0.4756(7) 0.8863(4) 0.061(3) Uani 1 1 d . . .
H43D H 0.4114 0.4525 0.9212 0.091 Uiso 1 1 calc R . .
H43E H 0.4234 0.5218 0.8839 0.091 Uiso 1 1 calc R . .
H43F H 0.3755 0.4402 0.8526 0.091 Uiso 1 1 calc R . .
C44B C -0.0528(5) 0.5794(4) 0.7677(3) 0.0219(16) Uani 1 1 d . . .
H44C H -0.0872 0.5853 0.7273 0.026 Uiso 1 1 calc R . .
H44D H -0.0922 0.5386 0.7811 0.026 Uiso 1 1 calc R . .
C45B C 0.1028(6) 0.9393(4) 0.6837(3) 0.0251(16) Uani 1 1 d . . .
H45D H 0.0675 0.9644 0.7086 0.038 Uiso 1 1 calc R . .
H45E H 0.0615 0.9335 0.6440 0.038 Uiso 1 1 calc R . .
H45F H 0.1663 0.9698 0.6859 0.038 Uiso 1 1 calc R . .
C46B C -0.0111(5) 0.5200(4) 0.6302(3) 0.0240(16) Uani 1 1 d . . .
H46D H 0.0378 0.4873 0.6231 0.036 Uiso 1 1 calc R . .
H46E H -0.0466 0.5377 0.5940 0.036 Uiso 1 1 calc R . .
H46F H -0.0592 0.4916 0.6468 0.036 Uiso 1 1 calc R . .
C47B C -0.2903(6) 0.6016(4) 0.5839(4) 0.0331(19) Uani 1 1 d . . .
H47D H -0.2983 0.5862 0.5432 0.050 Uiso 1 1 calc R . .
H47E H -0.3547 0.6127 0.5898 0.050 Uiso 1 1 calc R . .
H47F H -0.2666 0.5607 0.6069 0.050 Uiso 1 1 calc R . .
C48B C -0.2142(5) 0.6719(4) 0.6024(3) 0.0216(15) Uani 1 1 d . . .
C49B C -0.2439(5) 0.7436(4) 0.6106(4) 0.0269(18) Uani 1 1 d . . .
H49B H -0.3129 0.7465 0.6069 0.032 Uiso 1 1 calc R . .
C50B C -0.1792(6) 0.8118(4) 0.6238(3) 0.0241(16) Uani 1 1 d . . .
C51B C -0.2222(6) 0.8878(4) 0.6294(4) 0.0298(18) Uani 1 1 d . . .
H51D H -0.1671 0.9286 0.6427 0.045 Uiso 1 1 calc R . .
H51E H -0.2628 0.8854 0.6571 0.045 Uiso 1 1 calc R . .
H51F H -0.2637 0.8974 0.5919 0.045 Uiso 1 1 calc R . .
C52B C 0.1830(7) 0.8799(5) 0.5269(4) 0.039(2) Uani 1 1 d . . .
H52D H 0.1281 0.9052 0.5052 0.058 Uiso 1 1 calc R . .
H52E H 0.2285 0.8699 0.5030 0.058 Uiso 1 1 calc R . .
H52F H 0.2195 0.9123 0.5615 0.058 Uiso 1 1 calc R . .
C53B C 0.1403(5) 0.8049(4) 0.5441(3) 0.0245(16) Uani 1 1 d . . .
C54B C 0.1517(5) 0.7354(4) 0.5165(3) 0.0272(17) Uani 1 1 d . . .
H54B H 0.1890 0.7368 0.4886 0.033 Uiso 1 1 calc R . .
C55B C 0.1117(5) 0.6645(4) 0.5276(3) 0.0235(16) Uani 1 1 d . . .
C56B C 0.1259(6) 0.5929(5) 0.4945(4) 0.0319(18) Uani 1 1 d . . .
H56D H 0.1671 0.5622 0.5210 0.048 Uiso 1 1 calc R . .
H56E H 0.1591 0.6062 0.4647 0.048 Uiso 1 1 calc R . .
H56F H 0.0605 0.5641 0.4767 0.048 Uiso 1 1 calc R . .
O1 O 1.0694(11) 1.0250(9) 0.0538(6) 0.057(4) Uani 0.50 1 d PDU . .
C1 C 1.0967(16) 1.0093(15) 0.0001(8) 0.060(7) Uani 0.50 1 d PDU . .
H1A H 1.1115 0.9570 -0.0027 0.072 Uiso 0.50 1 d PR . .
H1B H 1.1553 1.0435 -0.0014 0.072 Uiso 0.50 1 d PR . .
C2 C 1.0079(17) 1.0218(16) -0.0503(9) 0.050(7) Uani 0.50 1 d PDU . .
H2A H 1.0002 0.9885 -0.0854 0.060 Uiso 0.50 1 d PR . .
H2B H 1.0118 1.0742 -0.0599 0.060 Uiso 0.50 1 d PR . .
C3 C 0.9168(14) 1.0030(14) -0.0256(11) 0.055(6) Uani 0.50 1 d PDU . .
H3A H 0.8740 0.9577 -0.0459 0.065 Uiso 0.50 1 d PR . .
H3B H 0.8764 1.0451 -0.0276 0.065 Uiso 0.50 1 d PR . .
C4 C 0.9654(14) 0.9912(16) 0.0379(11) 0.056(8) Uani 0.50 1 d PDU . .
H4C H 0.9321 1.0155 0.0642 0.067 Uiso 0.50 1 d PR . .
H4D H 0.9649 0.9374 0.0435 0.067 Uiso 0.50 1 d PR . .
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 96.49(18) . . ?
O1A U1 O7A 143.24(17) . . ?
O3A U1 O7A 87.97(18) . . ?
O1A U1 O6A 81.13(18) . . ?
O3A U1 O6A 144.28(17) . . ?
O7A U1 O6A 74.53(17) . . ?
O1A U1 O8A 145.97(17) . . ?
O3A U1 O8A 82.20(17) . . ?
O7A U1 O8A 70.79(16) . . ?
O6A U1 O8A 119.05(17) . . ?
O1A U1 O5A 87.12(17) . . ?
O3A U1 O5A 144.93(16) . . ?
O7A U1 O5A 109.66(17) . . ?
O6A U1 O5A 70.78(16) . . ?
O8A U1 O5A 75.91(16) . . ?
O1A U1 O4A 75.48(15) . . ?
O3A U1 O4A 77.58(16) . . ?
O7A U1 O4A 140.59(15) . . ?
O6A U1 O4A 134.49(16) . . ?
O8A U1 O4A 71.02(15) . . ?
O5A U1 O4A 69.58(15) . . ?
O1A U1 O2A 76.77(16) . . ?
O3A U1 O2A 74.61(16) . . ?
O7A U1 O2A 69.29(15) . . ?
O6A U1 O2A 70.14(16) . . ?
O8A U1 O2A 134.05(15) . . ?
O5A U1 O2A 139.48(15) . . ?
O4A U1 O2A 137.74(14) . . ?
C2A O1A U1 176.9(5) . . ?
C13A O2A C45A 112.2(5) . . ?
C13A O2A U1 120.9(4) . . ?
C45A O2A U1 126.8(4) . . ?
C24A O3A U1 179.2(5) . . ?
C35A O4A C46A 113.7(5) . . ?
C35A O4A U1 118.6(4) . . ?
C46A O4A U1 126.2(4) . . ?
C48A O5A U1 136.4(4) . . ?
C50A O6A U1 136.0(4) . . ?
C53A O7A U1 136.6(4) . . ?
C55A O8A U1 135.9(4) . . ?
C6A C1A C2A 119.6(6) . . ?
C6A C1A C44A 122.6(6) . . ?
C2A C1A C44A 117.4(6) . . ?
O1A C2A C3A 120.4(6) . . ?
O1A C2A C1A 120.0(6) . . ?
C3A C2A C1A 119.6(6) . . ?
C4A C3A C2A 118.1(6) . . ?
C4A C3A C11A 122.3(6) . . ?
C2A C3A C11A 119.5(6) . . ?
C3A C4A C5A 123.4(6) . . ?
C4A C5A C6A 117.2(7) . . ?
C4A C5A C7A 120.4(6) . . ?
C6A C5A C7A 122.3(7) . . ?
C1A C6A C5A 122.1(7) . . ?
C10A C7A C8A 108.0(7) . . ?
C10A C7A C9A 108.7(7) . . ?
C8A C7A C9A 109.1(7) . . ?
C10A C7A C5A 112.7(6) . . ?
C8A C7A C5A 110.0(6) . . ?
C9A C7A C5A 108.3(6) . . ?
C3A C11A C12A 110.6(6) . . ?
C13A C12A C17A 117.7(6) . . ?
C13A C12A C11A 121.9(6) . . ?
C17A C12A C11A 120.3(6) . . ?
C12A C13A C14A 122.4(7) . . ?
C12A C13A O2A 119.1(6) . . ?
C14A C13A O2A 118.5(6) . . ?
C15A C14A C13A 117.7(6) . . ?
C15A C14A C22A 119.8(6) . . ?
C13A C14A C22A 122.5(6) . . ?
C14A C15A C16A 122.0(7) . . ?
C17A C16A C15A 118.3(7) . . ?
C17A C16A C18A 122.0(7) . . ?
C15A C16A C18A 119.7(7) . . ?
C16A C17A C12A 121.9(7) . . ?
C19A C18A C20A 107.4(8) . . ?
C19A C18A C21A 108.9(8) . . ?
C20A C18A C21A 108.5(8) . . ?
C19A C18A C16A 112.8(7) . . ?
C20A C18A C16A 111.1(6) . . ?
C21A C18A C16A 108.1(7) . . ?
C14A C22A C23A 110.7(6) . . ?
C24A C23A C28A 119.0(6) . . ?
C24A C23A C22A 119.3(6) . . ?
C28A C23A C22A 121.4(6) . . ?
O3A C24A C23A 121.0(6) . . ?
O3A C24A C25A 119.6(6) . . ?
C23A C24A C25A 119.3(6) . . ?
C26A C25A C24A 119.9(6) . . ?
C26A C25A C33A 121.2(6) . . ?
C24A C25A C33A 118.7(6) . . ?
C25A C26A C27A 122.3(7) . . ?
C28A C27A C26A 116.4(7) . . ?
C28A C27A C29A 125.0(7) . . ?
C26A C27A C29A 118.6(6) . . ?
C27A C28A C23A 123.0(7) . . ?
C32A C29A C27A 110.7(7) . . ?
C32A C29A C31A 109.0(7) . . ?
C27A C29A C31A 111.3(6) . . ?
C32A C29A C30A 108.8(7) . . ?
C27A C29A C30A 109.1(6) . . ?
C31A C29A C30A 107.9(7) . . ?
C25A C33A C34A 109.9(5) . . ?
C39A C34A C35A 118.9(6) . . ?
C39A C34A C33A 118.8(6) . . ?
C35A C34A C33A 122.2(6) . . ?
C34A C35A O4A 120.1(6) . . ?
C34A C35A C36A 121.0(6) . . ?
O4A C35A C36A 118.8(6) . . ?
C37A C36A C35A 117.7(6) . . ?
C37A C36A C44A 120.5(6) . . ?
C35A C36A C44A 121.8(6) . . ?
C36A C37A C38A 123.7(6) . . ?
C39A C38A C37A 115.6(7) . . ?
C39A C38A C40A 123.4(7) . . ?
C37A C38A C40A 120.9(6) . . ?
C34A C39A C38A 123.1(7) . . ?
C41A C40A C42A 109.1(8) . . ?
C41A C40A C38A 112.3(6) . . ?
C42A C40A C38A 107.6(7) . . ?
C41A C40A C43A 107.7(7) . . ?
C42A C40A C43A 109.3(7) . . ?
C38A C40A C43A 110.8(7) . . ?
C36A C44A C1A 109.8(6) . . ?
O5A C48A C49A 123.9(6) . . ?
O5A C48A C47A 117.2(6) . . ?
C49A C48A C47A 118.9(6) . . ?
C50A C49A C48A 124.3(7) . . ?
O6A C50A C49A 124.8(6) . . ?
O6A C50A C51A 114.6(6) . . ?
C49A C50A C51A 120.4(6) . . ?
O7A C53A C54A 125.8(7) . . ?
O7A C53A C52A 115.5(6) . . ?
C54A C53A C52A 118.7(7) . . ?
C53A C54A C55A 121.1(7) . . ?
O8A C55A C54A 126.3(6) . . ?
O8A C55A C56A 117.3(6) . . ?
C54A C55A C56A 116.3(6) . . ?
O3B U2 O1B 96.83(18) . . ?
O3B U2 O5B 143.01(17) . . ?
O1B U2 O5B 87.25(18) . . ?
O3B U2 O7B 85.80(18) . . ?
O1B U2 O7B 144.46(17) . . ?
O5B U2 O7B 111.62(17) . . ?
O3B U2 O6B 146.04(16) . . ?
O1B U2 O6B 83.88(18) . . ?
O5B U2 O6B 70.91(16) . . ?
O7B U2 O6B 75.10(17) . . ?
O3B U2 O8B 80.97(17) . . ?
O1B U2 O8B 144.82(17) . . ?
O5B U2 O8B 75.14(17) . . ?
O7B U2 O8B 70.68(16) . . ?
O6B U2 O8B 117.18(17) . . ?
O3B U2 O4B 76.02(16) . . ?
O1B U2 O4B 74.92(17) . . ?
O5B U2 O4B 69.60(16) . . ?
O7B U2 O4B 139.09(16) . . ?
O6B U2 O4B 135.65(15) . . ?
O8B U2 O4B 70.46(16) . . ?
O3B U2 O2B 76.57(16) . . ?
O1B U2 O2B 77.58(16) . . ?
O5B U2 O2B 139.63(16) . . ?
O7B U2 O2B 68.56(15) . . ?
O6B U2 O2B 70.42(15) . . ?
O8B U2 O2B 134.40(15) . . ?
O4B U2 O2B 138.10(15) . . ?
C2B O1B U2 178.3(5) . . ?
C13B O2B C45B 113.3(5) . . ?
C13B O2B U2 118.3(4) . . ?
C45B O2B U2 128.0(4) . . ?
C24B O3B U2 178.1(4) . . ?
C35B O4B C46B 113.0(5) . . ?
C35B O4B U2 121.1(4) . . ?
C46B O4B U2 125.9(4) . . ?
C48B O5B U2 136.6(4) . . ?
C50B O6B U2 135.0(4) . . ?
C53B O7B U2 134.9(5) . . ?
C55B O8B U2 135.1(4) . . ?
C6B C1B C2B 119.1(7) . . ?
C6B C1B C44B 122.0(7) . . ?
C2B C1B C44B 118.9(7) . . ?
O1B C2B C3B 119.7(6) . . ?
O1B C2B C1B 120.5(6) . . ?
C3B C2B C1B 119.7(7) . . ?
C4B C3B C2B 119.0(7) . . ?
C4B C3B C11B 120.7(6) . . ?
C2B C3B C11B 120.2(7) . . ?
C3B C4B C5B 122.7(7) . . ?
C6B C5B C4B 116.8(7) . . ?
C6B C5B C7B 123.7(7) . . ?
C4B C5B C7B 119.4(7) . . ?
C5B C6B C1B 122.7(7) . . ?
C5B C7B C10B 112.1(7) . . ?
C5B C7B C8B 109.4(6) . . ?
C10B C7B C8B 107.4(8) . . ?
C5B C7B C9B 109.8(7) . . ?
C10B C7B C9B 108.8(7) . . ?
C8B C7B C9B 109.3(8) . . ?
C3B C11B C12B 109.5(6) . . ?
C13B C12B C17B 119.0(6) . . ?
C13B C12B C11B 122.5(6) . . ?
C17B C12B C11B 118.2(6) . . ?
C12B C13B C14B 121.4(7) . . ?
C12B C13B O2B 119.4(6) . . ?
C14B C13B O2B 119.1(6) . . ?
C15B C14B C13B 117.7(7) . . ?
C15B C14B C22B 119.3(6) . . ?
C13B C14B C22B 122.8(6) . . ?
C14B C15B C16B 123.0(7) . . ?
C15B C16B C17B 117.1(7) . . ?
C15B C16B C18B 121.8(7) . . ?
C17B C16B C18B 120.8(7) . . ?
C12B C17B C16B 121.7(7) . . ?
C21B C18B C19B 108.7(8) . . ?
C21B C18B C16B 113.9(7) . . ?
C19B C18B C16B 107.8(7) . . ?
C21B C18B C20B 106.5(8) . . ?
C19B C18B C20B 109.2(8) . . ?
C16B C18B C20B 110.6(7) . . ?
C23B C22B C14B 109.7(6) . . ?
C24B C23B C28B 118.9(6) . . ?
C24B C23B C22B 120.0(6) . . ?
C28B C23B C22B 121.0(6) . . ?
O3B C24B C25B 120.3(6) . . ?
O3B C24B C23B 119.1(6) . . ?
C25B C24B C23B 120.6(6) . . ?
C24B C25B C26B 118.5(6) . . ?
C24B C25B C33B 119.6(6) . . ?
C26B C25B C33B 121.6(7) . . ?
C25B C26B C27B 123.2(7) . . ?
C26B C27B C28B 116.4(7) . . ?
C26B C27B C29B 120.8(6) . . ?
C28B C27B C29B 122.5(6) . . ?
C27B C28B C23B 122.3(6) . . ?
C31B C29B C30B 108.6(7) . . ?
C31B C29B C32B 109.8(8) . . ?
C30B C29B C32B 109.2(8) . . ?
C31B C29B C27B 109.6(7) . . ?
C30B C29B C27B 111.6(6) . . ?
C32B C29B C27B 108.1(6) . . ?
C25B C33B C34B 110.3(6) . . ?
C39B C34B C35B 118.1(6) . . ?
C39B C34B C33B 119.6(6) . . ?
C35B C34B C33B 122.2(6) . . ?
C36B C35B C34B 122.2(7) . . ?
C36B C35B O4B 119.3(6) . . ?
C34B C35B O4B 118.5(6) . . ?
C35B C36B C37B 118.2(7) . . ?
C35B C36B C44B 122.2(7) . . ?
C37B C36B C44B 119.4(6) . . ?
C36B C37B C38B 121.9(7) . . ?
C37B C38B C39B 117.4(7) . . ?
C37B C38B C40B 120.3(7) . . ?
C39B C38B C40B 122.3(7) . . ?
C34B C39B C38B 122.1(7) . . ?
C41B C40B C38B 108.9(7) . . ?
C41B C40B C42B 110.9(9) . . ?
C38B C40B C42B 109.4(7) . . ?
C41B C40B C43B 106.5(8) . . ?
C38B C40B C43B 113.1(7) . . ?
C42B C40B C43B 108.0(8) . . ?
C1B C44B C36B 111.1(6) . . ?
O5B C48B C49B 123.0(6) . . ?
O5B C48B C47B 115.2(6) . . ?
C49B C48B C47B 121.7(7) . . ?
C48B C49B C50B 125.1(7) . . ?
O6B C50B C49B 124.7(7) . . ?
O6B C50B C51B 115.3(6) . . ?
C49B C50B C51B 120.0(7) . . ?
O7B C53B C54B 124.8(7) . . ?
O7B C53B C52B 114.8(7) . . ?
C54B C53B C52B 120.4(7) . . ?
C55B C54B C53B 124.4(7) . . ?
O8B C55B C54B 124.3(7) . . ?
O8B C55B C56B 115.1(6) . . ?
C54B C55B C56B 120.6(7) . . ?
C4 O1 C1 100.6(18) . . ?
O1 C1 C2 108.4(16) . . ?
C1 C2 C3 102.4(15) . . ?
C2 C3 C4 103.4(14) . . ?
O1 C4 C3 109.4(15) . . ?
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 2.153(4) . ?
U1 O3A 2.161(5) . ?
U1 O7A 2.341(5) . ?
U1 O6A 2.351(5) . ?
U1 O8A 2.386(4) . ?
U1 O5A 2.404(5) . ?
U1 O4A 2.600(4) . ?
U1 O2A 2.601(5) . ?
O1A C2A 1.342(8) . ?
O2A C13A 1.415(8) . ?
O2A C45A 1.433(8) . ?
O3A C24A 1.348(8) . ?
O4A C35A 1.398(8) . ?
O4A C46A 1.448(8) . ?
O5A C48A 1.279(8) . ?
O6A C50A 1.287(8) . ?
O7A C53A 1.273(8) . ?
O8A C55A 1.225(8) . ?
C1A C6A 1.378(10) . ?
C1A C2A 1.414(10) . ?
C1A C44A 1.522(9) . ?
C2A C3A 1.408(10) . ?
C3A C4A 1.388(10) . ?
C3A C11A 1.512(10) . ?
C4A C5A 1.390(10) . ?
C5A C6A 1.393(10) . ?
C5A C7A 1.545(10) . ?
C7A C10A 1.525(11) . ?
C7A C8A 1.534(11) . ?
C7A C9A 1.539(12) . ?
C11A C12A 1.519(10) . ?
C12A C13A 1.389(10) . ?
C12A C17A 1.408(10) . ?
C13A C14A 1.407(10) . ?
C14A C15A 1.390(10) . ?
C14A C22A 1.499(9) . ?
C15A C16A 1.399(10) . ?
C16A C17A 1.389(11) . ?
C16A C18A 1.544(10) . ?
C18A C19A 1.514(13) . ?
C18A C20A 1.535(11) . ?
C18A C21A 1.542(12) . ?
C22A C23A 1.527(9) . ?
C23A C24A 1.395(9) . ?
C23A C28A 1.400(10) . ?
C24A C25A 1.401(9) . ?
C25A C26A 1.377(10) . ?
C25A C33A 1.515(9) . ?
C26A C27A 1.411(10) . ?
C27A C28A 1.381(10) . ?
C27A C29A 1.537(10) . ?
C29A C32A 1.526(11) . ?
C29A C31A 1.538(11) . ?
C29A C30A 1.541(12) . ?
C33A C34A 1.517(9) . ?
C34A C39A 1.384(10) . ?
C34A C35A 1.387(10) . ?
C35A C36A 1.414(9) . ?
C36A C37A 1.385(10) . ?
C36A C44A 1.516(9) . ?
C37A C38A 1.407(10) . ?
C38A C39A 1.405(10) . ?
C38A C40A 1.528(11) . ?
C40A C41A 1.513(11) . ?
C40A C42A 1.517(11) . ?
C40A C43A 1.537(11) . ?
C47A C48A 1.510(10) . ?
C48A C49A 1.396(10) . ?
C49A C50A 1.383(10) . ?
C50A C51A 1.506(9) . ?
C52A C53A 1.537(10) . ?
C53A C54A 1.385(10) . ?
C54A C55A 1.429(10) . ?
C55A C56A 1.517(10) . ?
U2 O3B 2.152(5) . ?
U2 O1B 2.159(5) . ?
U2 O5B 2.343(4) . ?
U2 O7B 2.370(5) . ?
U2 O6B 2.372(5) . ?
U2 O8B 2.378(5) . ?
U2 O4B 2.610(4) . ?
U2 O2B 2.624(5) . ?
O1B C2B 1.345(8) . ?
O2B C13B 1.410(8) . ?
O2B C45B 1.447(8) . ?
O3B C24B 1.357(8) . ?
O4B C35B 1.414(9) . ?
O4B C46B 1.433(8) . ?
O5B C48B 1.290(8) . ?
O6B C50B 1.277(9) . ?
O7B C53B 1.283(9) . ?
O8B C55B 1.290(9) . ?
C1B C6B 1.401(10) . ?
C1B C2B 1.406(10) . ?
C1B C44B 1.516(10) . ?
C2B C3B 1.397(10) . ?
C3B C4B 1.391(10) . ?
C3B C11B 1.499(10) . ?
C4B C5B 1.407(10) . ?
C5B C6B 1.375(10) . ?
C5B C7B 1.524(11) . ?
C7B C10B 1.528(11) . ?
C7B C8B 1.535(11) . ?
C7B C9B 1.553(13) . ?
C11B C12B 1.541(9) . ?
C12B C13B 1.379(10) . ?
C12B C17B 1.386(10) . ?
C13B C14B 1.396(9) . ?
C14B C15B 1.385(10) . ?
C14B C22B 1.534(10) . ?
C15B C16B 1.385(10) . ?
C16B C17B 1.399(10) . ?
C16B C18B 1.530(10) . ?
C18B C21B 1.504(11) . ?
C18B C19B 1.513(12) . ?
C18B C20B 1.539(12) . ?
C22B C23B 1.521(9) . ?
C23B C24B 1.390(9) . ?
C23B C28B 1.401(10) . ?
C24B C25B 1.390(10) . ?
C25B C26B 1.392(10) . ?
C25B C33B 1.502(9) . ?
C26B C27B 1.393(10) . ?
C27B C28B 1.396(10) . ?
C27B C29B 1.548(10) . ?
C29B C31B 1.526(12) . ?
C29B C30B 1.528(11) . ?
C29B C32B 1.532(12) . ?
C33B C34B 1.514(10) . ?
C34B C39B 1.383(10) . ?
C34B C35B 1.394(10) . ?
C35B C36B 1.394(10) . ?
C36B C37B 1.395(11) . ?
C36B C44B 1.527(9) . ?
C37B C38B 1.396(10) . ?
C38B C39B 1.418(10) . ?
C38B C40B 1.530(10) . ?
C40B C41B 1.522(12) . ?
C40B C42B 1.533(12) . ?
C40B C43B 1.548(12) . ?
C47B C48B 1.497(10) . ?
C48B C49B 1.374(10) . ?
C49B C50B 1.384(10) . ?
C50B C51B 1.518(10) . ?
C52B C53B 1.508(10) . ?
C53B C54B 1.387(10) . ?
C54B C55B 1.376(10) . ?
C55B C56B 1.493(10) . ?
O1 C4 1.430(10) . ?
O1 C1 1.431(10) . ?
C1 C2 1.516(10) . ?
C2 C3 1.519(10) . ?
C3 C4 1.520(10) . ?
