#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:17:56 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570168.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_1570168
loop_
_publ_author_name
'Ward, Robert J.'
'Rungthanaphatsophon, Pokpong'
'Huang, Patrick'
'Kelley, Steven P.'
'Walensky, Justin R.'
_publ_section_title
;
 Cooperative dihydrogen activation with unsupported uranium-metal bonds
 and characterization of a terminal U(iv) hydride.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              12255
_journal_page_last               12263
_journal_paper_doi               10.1039/d3sc04857h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C31 H46 O U'
_chemical_formula_sum            'C31 H46 O U'
_chemical_formula_weight         672.71
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                108.404(4)
_cell_angle_beta                 95.865(4)
_cell_angle_gamma                90.279(4)
_cell_formula_units_Z            4
_cell_length_a                   8.9923(12)
_cell_length_b                   17.002(2)
_cell_length_c                   19.547(3)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.21
_cell_volume                     2818.6(7)
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87017
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_min         1.924
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.779
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_recrystallization_method 'From reaction mixture in pentane'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.148
_refine_diff_density_min         -3.104
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+67.1595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1354
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8251
_reflns_number_total             12370
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04857h5.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 1570163--1570169.cif.'
_cod_original_cell_volume        2818.5(6)
_cod_database_code               1570168
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.520
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: U1(0.97) U1'(0.03) U2(0.97) U2'(0.03)
3.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C61(H61A,H61B)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C54(H54), C56(H56)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C62(H62A,H62B,H62C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.02022(4) 0.09499(2) 0.26687(2) 0.02113(11) Uani 0.97 1 d . . P A 1
U1' U -0.4255(14) 0.0892(8) 0.2702(7) 0.022(3) Uiso 0.03 1 d . . P B 2
U2 U 0.40188(4) 0.40800(2) 0.73113(2) 0.02152(11) Uani 0.97 1 d . . P C 1
U2' U -0.1521(13) 0.4041(7) 0.7332(7) 0.017(2) Uiso 0.03 1 d . . P D 2
O1 O 0.1783(8) 0.1259(5) 0.2043(4) 0.0288(17) Uani 1 1 d . . . A 1
O2 O 0.5857(8) 0.3747(5) 0.7926(4) 0.0279(17) Uani 1 1 d . . . C 1
C1 C -0.2715(12) 0.0339(8) 0.2316(6) 0.034(3) Uani 1 1 d . . . A 1
C2 C -0.1886(13) -0.0288(7) 0.1862(6) 0.031(3) Uani 1 1 d . . . A 1
C3 C -0.1306(12) 0.0034(7) 0.1363(6) 0.025(2) Uani 1 1 d . . . A 1
C4 C -0.1786(12) 0.0854(7) 0.1490(6) 0.027(2) Uani 1 1 d . . . A 1
C5 C -0.2651(12) 0.1055(7) 0.2090(6) 0.028(2) Uani 1 1 d . . . A 1
C6 C -0.3661(14) 0.0198(9) 0.2877(7) 0.045(3) Uani 1 1 d . . . A 1
H6A H -0.303051 -0.000325 0.322033 0.068 Uiso 1 1 calc GR . . A 1
H6B H -0.446898 -0.021341 0.263039 0.068 Uiso 1 1 calc GR . . A 1
H6C H -0.409081 0.072228 0.313857 0.068 Uiso 1 1 calc GR . . A 1
C7 C -0.1868(14) -0.1195(7) 0.1832(7) 0.039(3) Uani 1 1 d . . . A 1
H7A H -0.085800 -0.139864 0.176476 0.059 Uiso 1 1 calc GR . . A 1
H7B H -0.257295 -0.152583 0.142598 0.059 Uiso 1 1 calc GR . . A 1
H7C H -0.216060 -0.124377 0.228700 0.059 Uiso 1 1 calc GR . . A 1
C8 C -0.0466(14) -0.0440(7) 0.0744(6) 0.036(3) Uani 1 1 d . . . A 1
H8A H 0.031151 -0.007529 0.067513 0.054 Uiso 1 1 calc GR . . A 1
H8B H -0.116084 -0.064172 0.030022 0.054 Uiso 1 1 calc GR . . A 1
H8C H -0.000218 -0.091263 0.085460 0.054 Uiso 1 1 calc GR . . A 1
C9 C -0.1533(13) 0.1389(7) 0.1033(7) 0.036(3) Uani 1 1 d . . . A 1
H9A H -0.179776 0.195873 0.128347 0.053 Uiso 1 1 calc GR . . A 1
H9B H -0.215904 0.117663 0.056723 0.053 Uiso 1 1 calc GR . . A 1
H9C H -0.047787 0.138398 0.094705 0.053 Uiso 1 1 calc GR . . A 1
C10 C -0.3486(12) 0.1835(8) 0.2356(7) 0.039(3) Uani 1 1 d . . . A 1
H10A H -0.420585 0.176140 0.267657 0.059 Uiso 1 1 calc GR . . A 1
H10B H -0.402000 0.195888 0.194104 0.059 Uiso 1 1 calc GR . . A 1
H10C H -0.277791 0.229585 0.262328 0.059 Uiso 1 1 calc GR . . A 1
C11 C 0.0191(13) 0.1303(7) 0.4171(6) 0.031(3) Uani 1 1 d . . . A 1
C12 C -0.0679(13) 0.1919(7) 0.3997(6) 0.028(3) Uani 1 1 d . . . A 1
C13 C 0.0290(13) 0.2443(7) 0.3780(6) 0.028(3) Uani 1 1 d . . . A 1
C14 C 0.1755(13) 0.2134(8) 0.3820(6) 0.035(3) Uani 1 1 d . . . A 1
C15 C 0.1686(13) 0.1432(8) 0.4060(7) 0.035(3) Uani 1 1 d . . . A 1
C16 C -0.0363(18) 0.0691(9) 0.4505(7) 0.054(4) Uani 1 1 d . . . A 1
H16A H -0.127451 0.040105 0.421540 0.081 Uiso 1 1 calc GR . . A 1
H16B H -0.058271 0.098448 0.499993 0.081 Uiso 1 1 calc GR . . A 1
H16C H 0.040663 0.028822 0.451665 0.081 Uiso 1 1 calc GR . . A 1
C17 C -0.2251(14) 0.2125(9) 0.4198(7) 0.044(3) Uani 1 1 d . . . A 1
H17A H -0.278995 0.234743 0.384219 0.066 Uiso 1 1 calc GR . . A 1
H17B H -0.219738 0.253927 0.468107 0.066 Uiso 1 1 calc GR . . A 1
H17C H -0.278124 0.162094 0.420040 0.066 Uiso 1 1 calc GR . . A 1
C18 C -0.0153(15) 0.3243(8) 0.3662(7) 0.044(3) Uani 1 1 d . . . A 1
H18A H 0.071173 0.350530 0.354064 0.066 Uiso 1 1 calc GR . . A 1
H18B H -0.050133 0.361470 0.410530 0.066 Uiso 1 1 calc GR . . A 1
H18C H -0.095906 0.313234 0.326247 0.066 Uiso 1 1 calc GR . . A 1
C19 C 0.3188(13) 0.2543(9) 0.3730(7) 0.048(4) Uani 1 1 d . . . A 1
H19A H 0.383533 0.211680 0.346491 0.072 Uiso 1 1 calc GR . . A 1
H19B H 0.370347 0.284552 0.420846 0.072 Uiso 1 1 calc GR . . A 1
H19C H 0.295247 0.292964 0.345768 0.072 Uiso 1 1 calc GR . . A 1
C20 C 0.3065(15) 0.1019(9) 0.4274(7) 0.050(4) Uani 1 1 d . . . A 1
H20A H 0.276330 0.056231 0.444124 0.074 Uiso 1 1 calc GR . . A 1
H20B H 0.369869 0.142566 0.466446 0.074 Uiso 1 1 calc GR . . A 1
H20C H 0.362462 0.080144 0.385306 0.074 Uiso 1 1 calc GR . . A 1
C21 C 0.2549(11) 0.1474(7) 0.1562(6) 0.027(2) Uani 1 1 d . . . A 1
C22 C 0.3452(12) 0.0891(7) 0.1137(6) 0.028(2) Uani 1 1 d . . . A 1
C23 C 0.4201(12) 0.1109(7) 0.0625(6) 0.031(3) Uani 1 1 d . . . A 1
H23 H 0.479164 0.071066 0.032445 0.038 Uiso 1 1 calc R . . A 1
C24 C 0.4107(12) 0.1895(7) 0.0544(6) 0.030(3) Uani 1 1 d . . . A 1
C25 C 0.3222(11) 0.2464(7) 0.0991(6) 0.027(2) Uani 1 1 d . . . A 1
H25 H 0.314396 0.300257 0.094635 0.032 Uiso 1 1 calc R . . A 1
C26 C 0.2448(11) 0.2266(7) 0.1504(6) 0.026(2) Uani 1 1 d . . . A 1
C27 C 0.3637(13) 0.0047(7) 0.1227(7) 0.036(3) Uani 1 1 d . . . A 1
H27A H 0.342423 0.007100 0.171522 0.054 Uiso 1 1 calc GR . . A 1
H27B H 0.466568 -0.012306 0.115928 0.054 Uiso 1 1 calc GR . . A 1
H27C H 0.294069 -0.035659 0.086588 0.054 Uiso 1 1 calc GR . . A 1
C28 C 0.4958(14) 0.2124(8) -0.0007(7) 0.040(3) Uani 1 1 d . . . A 1
H28A H 0.447058 0.258038 -0.013451 0.059 Uiso 1 1 calc GR . . A 1
H28B H 0.496059 0.164128 -0.044431 0.059 Uiso 1 1 calc GR . . A 1
H28C H 0.599082 0.229640 0.020325 0.059 Uiso 1 1 calc GR . . A 1
C29 C 0.1511(13) 0.2909(7) 0.1958(6) 0.032(3) Uani 1 1 d . . . A 1
H29A H 0.202088 0.313496 0.245068 0.048 Uiso 1 1 calc GR . . A 1
H29B H 0.053989 0.265504 0.197504 0.048 Uiso 1 1 calc GR . . A 1
H29C H 0.135719 0.335642 0.174525 0.048 Uiso 1 1 calc GR . . A 1
C30 C 0.1459(13) -0.0304(7) 0.2674(7) 0.031(3) Uani 1 1 d . . . A 1
H30A H 0.138456 -0.065550 0.215955 0.037 Uiso 1 1 calc R . . A 1
H30B H 0.252979 -0.013253 0.281624 0.037 Uiso 1 1 calc R . . A 1
C31 C 0.1135(15) -0.0900(8) 0.3099(8) 0.045(3) Uani 1 1 d . . . A 1
H31A H 0.161480 -0.142617 0.289343 0.067 Uiso 1 1 calc GR . . A 1
H31B H 0.005224 -0.100186 0.306544 0.067 Uiso 1 1 calc GR . . A 1
H31C H 0.153218 -0.065043 0.360960 0.067 Uiso 1 1 calc GR . . A 1
C32 C 0.3366(15) 0.3785(8) 0.5814(6) 0.036(3) Uani 1 1 d . . . C 1
C33 C 0.2548(13) 0.3152(8) 0.5965(6) 0.034(3) Uani 1 1 d . . . C 1
C34 C 0.3604(14) 0.2630(7) 0.6175(6) 0.032(3) Uani 1 1 d . . . C 1
C35 C 0.5063(14) 0.2926(8) 0.6140(7) 0.036(3) Uani 1 1 d . . . C 1
C36 C 0.4908(13) 0.3642(8) 0.5917(6) 0.034(3) Uani 1 1 d . . . C 1
C37 C 0.2642(18) 0.4409(9) 0.5490(8) 0.057(4) Uani 1 1 d . . . C 1
H37A H 0.230288 0.487226 0.587751 0.085 Uiso 1 1 calc GR . . C 1
H37B H 0.178435 0.414073 0.514160 0.085 Uiso 1 1 calc GR . . C 1
H37C H 0.337175 0.461638 0.524241 0.085 Uiso 1 1 calc GR . . C 1
C38 C 0.0903(14) 0.2967(9) 0.5792(7) 0.045(3) Uani 1 1 d . . . C 1
H38A H 0.056396 0.267004 0.610720 0.068 Uiso 1 1 calc GR . . C 1
H38B H 0.068385 0.262326 0.528411 0.068 Uiso 1 1 calc GR . . C 1
H38C H 0.038083 0.348827 0.587295 0.068 Uiso 1 1 calc GR . . C 1
C39 C 0.3219(16) 0.1825(8) 0.6301(7) 0.049(3) Uani 1 1 d . . . C 1
H39A H 0.406906 0.146070 0.621372 0.073 Uiso 1 1 calc GR . . C 1
H39B H 0.234213 0.155181 0.596941 0.073 Uiso 1 1 calc GR . . C 1
H39C H 0.299768 0.193893 0.680351 0.073 Uiso 1 1 calc GR . . C 1
C40 C 0.6521(14) 0.2539(9) 0.6256(7) 0.048(3) Uani 1 1 d . . . C 1
H40A H 0.723859 0.267419 0.596114 0.072 Uiso 1 1 calc GR . . C 1
H40B H 0.636384 0.193529 0.611380 0.072 Uiso 1 1 calc GR . . C 1
H40C H 0.691437 0.275340 0.676969 0.072 Uiso 1 1 calc GR . . C 1
C41 C 0.6187(16) 0.4101(9) 0.5716(8) 0.052(4) Uani 1 1 d . . . C 1
H41A H 0.596570 0.468893 0.582467 0.078 Uiso 1 1 calc GR . . C 1
H41B H 0.628561 0.385882 0.519750 0.078 Uiso 1 1 calc GR . . C 1
H41C H 0.712432 0.404786 0.599832 0.078 Uiso 1 1 calc GR . . C 1
C42 C 0.2560(11) 0.4137(7) 0.8492(6) 0.028(2) Uani 1 1 d . . . C 1
C43 C 0.1407(11) 0.3944(7) 0.7883(7) 0.031(3) Uani 1 1 d . . . C 1
C44 C 0.1271(12) 0.4673(7) 0.7668(6) 0.029(3) Uani 1 1 d . . . C 1
C45 C 0.2286(12) 0.5301(7) 0.8141(6) 0.030(3) Uani 1 1 d . . . C 1
C46 C 0.3102(12) 0.4963(7) 0.8639(6) 0.025(2) Uani 1 1 d . . . C 1
C47 C 0.3015(13) 0.3590(8) 0.8936(7) 0.039(3) Uani 1 1 d . . . C 1
H47A H 0.271221 0.301325 0.865872 0.059 Uiso 1 1 calc GR . . C 1
H47B H 0.252767 0.376038 0.938329 0.059 Uiso 1 1 calc GR . . C 1
H47C H 0.410331 0.363651 0.905712 0.059 Uiso 1 1 calc GR . . C 1
C48 C 0.0461(12) 0.3162(8) 0.7612(7) 0.035(3) Uani 1 1 d . . . C 1
H48A H -0.036403 0.322073 0.726488 0.052 Uiso 1 1 calc GR . . C 1
H48B H 0.005589 0.305215 0.802059 0.052 Uiso 1 1 calc GR . . C 1
H48C H 0.107017 0.270072 0.737164 0.052 Uiso 1 1 calc GR . . C 1
C49 C 0.0057(14) 0.4809(9) 0.7129(7) 0.047(4) Uani 1 1 d . . . C 1
H49A H 0.050458 0.487364 0.671258 0.071 Uiso 1 1 calc GR . . C 1
H49B H -0.046807 0.531103 0.736075 0.071 Uiso 1 1 calc GR . . C 1
H49C H -0.065299 0.433075 0.696470 0.071 Uiso 1 1 calc GR . . C 1
C50 C 0.2330(14) 0.6210(7) 0.8200(7) 0.041(3) Uani 1 1 d . . . C 1
H50A H 0.337107 0.640676 0.824190 0.061 Uiso 1 1 calc GR . . C 1
H50B H 0.186857 0.652869 0.863132 0.061 Uiso 1 1 calc GR . . C 1
H50C H 0.177753 0.628221 0.776697 0.061 Uiso 1 1 calc GR . . C 1
C51 C 0.4225(14) 0.5425(8) 0.9261(6) 0.038(3) Uani 1 1 d . . . C 1
H51A H 0.496536 0.504090 0.935673 0.057 Uiso 1 1 calc GR . . C 1
H51B H 0.371378 0.566926 0.969391 0.057 Uiso 1 1 calc GR . . C 1
H51C H 0.473064 0.586623 0.913756 0.057 Uiso 1 1 calc GR . . C 1
C52 C 0.6839(11) 0.3535(7) 0.8416(6) 0.023(2) Uani 1 1 d . . . C 1
C53 C 0.6762(12) 0.2736(6) 0.8466(6) 0.027(2) Uani 1 1 d . . . C 1
C54 C 0.7778(12) 0.2533(7) 0.8966(6) 0.028(2) Uani 1 1 d . . . C 1
H54 H 0.773078 0.198835 0.899953 0.033 Uiso 1 1 calc R . . C 1
C55 C 0.8852(12) 0.3096(7) 0.9414(6) 0.028(2) Uani 1 1 d . . . C 1
C56 C 0.8902(12) 0.3879(7) 0.9325(6) 0.029(3) Uani 1 1 d . . . C 1
H56 H 0.965416 0.427065 0.961673 0.035 Uiso 1 1 calc R . . C 1
C57 C 0.7934(11) 0.4123(7) 0.8842(6) 0.026(2) Uani 1 1 d . . . C 1
C58 C 0.5635(12) 0.2082(7) 0.7995(7) 0.037(3) Uani 1 1 d . . . C 1
H58A H 0.464792 0.232144 0.797989 0.055 Uiso 1 1 calc GR . . C 1
H58B H 0.559034 0.162268 0.819581 0.055 Uiso 1 1 calc GR . . C 1
H58C H 0.593232 0.187456 0.750314 0.055 Uiso 1 1 calc GR . . C 1
C59 C 0.9945(14) 0.2876(8) 0.9966(7) 0.043(3) Uani 1 1 d . . . C 1
H59A H 1.023321 0.337587 1.037783 0.064 Uiso 1 1 calc GR . . C 1
H59B H 1.083820 0.264630 0.973904 0.064 Uiso 1 1 calc GR . . C 1
H59C H 0.946968 0.246365 1.013717 0.064 Uiso 1 1 calc GR . . C 1
C60 C 0.8090(13) 0.4969(7) 0.8764(7) 0.037(3) Uani 1 1 d . . . C 1
H60A H 0.784183 0.493127 0.825385 0.055 Uiso 1 1 calc GR . . C 1
H60B H 0.912246 0.518633 0.892469 0.055 Uiso 1 1 calc GR . . C 1
H60C H 0.740815 0.534280 0.906080 0.055 Uiso 1 1 calc GR . . C 1
C61 C 0.5283(12) 0.5351(6) 0.7336(7) 0.030(3) Uani 1 1 d . . . C 1
H61A H 0.546537 0.568698 0.785459 0.036 Uiso 1 1 calc R . . C 1
H61B H 0.627918 0.518832 0.717693 0.036 Uiso 1 1 calc R . . C 1
C62 C 0.4724(15) 0.5959(8) 0.6935(7) 0.040(3) Uani 1 1 d . . . C 1
H62A H 0.496618 0.575648 0.643331 0.061 Uiso 1 1 calc GR . . C 1
H62B H 0.521248 0.650705 0.717955 0.061 Uiso 1 1 calc GR . . C 1
H62C H 0.363835 0.600127 0.693869 0.061 Uiso 1 1 calc GR . . C 1
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'
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
O1 U1 C1 132.0(3) . . ?
O1 U1 C2 113.8(3) . . ?
O1 U1 C3 86.0(3) . . ?
O1 U1 C4 83.8(3) . . ?
O1 U1 C5 110.8(3) . . ?
O1 U1 C11 131.6(3) . . ?
O1 U1 C12 128.5(3) . . ?
O1 U1 C13 98.9(3) . . ?
O1 U1 C14 84.8(3) . . ?
O1 U1 C15 103.4(3) . . ?
O1 U1 C30 92.2(3) . . ?
C1 U1 C2 29.8(3) . . ?
C1 U1 C11 95.4(3) . . ?
C1 U1 C12 86.7(3) . . ?
C1 U1 C13 108.8(3) . . ?
C1 U1 C15 124.4(4) . . ?
C2 U1 C11 113.1(3) . . ?
C2 U1 C12 114.0(3) . . ?
C3 U1 C1 49.1(3) . . ?
C3 U1 C2 29.4(3) . . ?
C3 U1 C11 142.1(3) . . ?
C3 U1 C12 134.2(3) . . ?
C3 U1 C13 144.1(3) . . ?
C3 U1 C15 163.2(3) . . ?
C4 U1 C1 49.3(3) . . ?
C4 U1 C2 49.0(3) . . ?
C4 U1 C3 29.9(3) . . ?
C4 U1 C11 138.3(3) . . ?
C4 U1 C12 114.8(3) . . ?
C4 U1 C13 114.8(3) . . ?
C4 U1 C14 139.2(4) . . ?
C4 U1 C15 162.8(3) . . ?
C5 U1 C1 30.1(3) . . ?
C5 U1 C2 49.6(3) . . ?
C5 U1 C3 49.8(3) . . ?
C5 U1 C4 30.3(3) . . ?
C5 U1 C11 108.0(3) . . ?
C5 U1 C12 86.7(3) . . ?
C5 U1 C13 96.2(3) . . ?
C5 U1 C14 126.0(4) . . ?
C5 U1 C15 134.9(3) . . ?
C12 U1 C11 29.3(3) . . ?
C13 U1 C2 138.6(3) . . ?
C13 U1 C11 48.8(3) . . ?
C13 U1 C12 29.8(3) . . ?
C13 U1 C15 49.2(3) . . ?
C14 U1 C1 135.5(4) . . ?
C14 U1 C2 161.4(3) . . ?
C14 U1 C3 166.9(3) . . ?
C14 U1 C11 48.7(3) . . ?
C14 U1 C12 48.9(3) . . ?
C14 U1 C13 29.9(3) . . ?
C14 U1 C15 29.8(4) . . ?
C15 U1 C2 136.1(4) . . ?
C15 U1 C11 29.3(3) . . ?
C15 U1 C12 48.6(3) . . ?
C30 U1 C1 100.0(4) . . ?
C30 U1 C2 77.4(4) . . ?
C30 U1 C3 87.1(4) . . ?
C30 U1 C4 117.0(4) . . ?
C30 U1 C5 126.8(4) . . ?
C30 U1 C11 86.9(4) . . ?
C30 U1 C12 115.9(4) . . ?
C30 U1 C13 127.9(4) . . ?
C30 U1 C14 102.5(4) . . ?
C30 U1 C15 78.7(4) . . ?
O2 U2 C32 131.6(3) . . ?
O2 U2 C33 128.6(3) . . ?
O2 U2 C34 99.0(3) . . ?
O2 U2 C35 84.7(3) . . ?
O2 U2 C36 103.3(3) . . ?
O2 U2 C42 83.2(3) . . ?
O2 U2 C43 110.3(3) . . ?
O2 U2 C44 131.9(3) . . ?
O2 U2 C45 113.9(3) . . ?
O2 U2 C46 85.6(3) . . ?
O2 U2 C61 92.9(3) . . ?
C33 U2 C32 29.4(4) . . ?
C34 U2 C32 48.7(4) . . ?
C34 U2 C33 29.7(3) . . ?
C34 U2 C35 29.9(3) . . ?
C34 U2 C36 48.9(4) . . ?
C34 U2 C42 115.5(3) . . ?
C34 U2 C44 108.8(4) . . ?
C34 U2 C45 138.5(4) . . ?
C34 U2 C46 144.6(3) . . ?
C35 U2 C32 48.8(4) . . ?
C35 U2 C33 49.1(4) . . ?
C35 U2 C36 29.7(3) . . ?
C35 U2 C45 161.4(3) . . ?
C35 U2 C46 166.8(3) . . ?
C36 U2 C32 29.3(3) . . ?
C36 U2 C33 48.6(4) . . ?
C42 U2 C32 139.2(4) . . ?
C42 U2 C33 115.6(3) . . ?
C42 U2 C35 139.4(4) . . ?
C42 U2 C36 163.4(3) . . ?
C42 U2 C44 49.7(3) . . ?
C42 U2 C45 49.0(3) . . ?
C42 U2 C46 29.8(3) . . ?
C43 U2 C32 108.6(4) . . ?
C43 U2 C33 87.0(4) . . ?
C43 U2 C34 96.5(4) . . ?
C43 U2 C35 126.2(4) . . ?
C43 U2 C36 135.3(4) . . ?
C43 U2 C42 30.6(3) . . ?
C43 U2 C44 30.2(3) . . ?
C43 U2 C45 49.5(3) . . ?
C43 U2 C46 49.9(3) . . ?
C44 U2 C32 95.6(4) . . ?
C44 U2 C33 86.7(3) . . ?
C44 U2 C35 135.6(3) . . ?
C44 U2 C36 124.6(3) . . ?
C44 U2 C45 29.8(3) . . ?
C44 U2 C46 49.5(3) . . ?
C45 U2 C32 113.0(4) . . ?
C45 U2 C33 113.8(3) . . ?
C45 U2 C36 136.2(3) . . ?
C46 U2 C32 142.4(4) . . ?
C46 U2 C33 134.7(3) . . ?
C46 U2 C36 163.3(3) . . ?
C46 U2 C45 29.7(3) . . ?
C61 U2 C32 86.1(4) . . ?
C61 U2 C33 115.2(4) . . ?
C61 U2 C34 127.4(4) . . ?
C61 U2 C35 102.4(4) . . ?
C61 U2 C36 78.5(4) . . ?
C61 U2 C42 116.8(4) . . ?
C61 U2 C43 126.7(4) . . ?
C61 U2 C44 99.8(4) . . ?
C61 U2 C45 77.4(4) . . ?
C61 U2 C46 87.1(4) . . ?
C21 O1 U1 168.8(7) . . ?
C52 O2 U2 168.7(7) . . ?
C2 C1 U1 75.9(6) . . ?
C2 C1 C5 108.2(10) . . ?
C2 C1 C6 124.0(11) . . ?
C5 C1 U1 73.8(6) . . ?
C5 C1 C6 127.3(11) . . ?
C6 C1 U1 122.4(8) . . ?
C1 C2 U1 74.3(7) . . ?
C1 C2 C7 125.7(10) . . ?
C3 C2 U1 74.2(6) . . ?
C3 C2 C1 108.1(10) . . ?
C3 C2 C7 125.3(10) . . ?
C7 C2 U1 125.8(8) . . ?
C2 C3 U1 76.5(7) . . ?
C2 C3 C4 108.3(10) . . ?
C2 C3 C8 125.8(10) . . ?
C4 C3 U1 74.4(6) . . ?
C4 C3 C8 125.5(10) . . ?
C8 C3 U1 120.6(7) . . ?
C3 C4 U1 75.7(6) . . ?
C3 C4 C5 108.5(10) . . ?
C3 C4 C9 125.5(10) . . ?
C5 C4 U1 74.8(6) . . ?
C5 C4 C9 125.9(10) . . ?
C9 C4 U1 119.7(7) . . ?
C1 C5 U1 76.0(6) . . ?
C1 C5 C4 106.8(10) . . ?
C1 C5 C10 127.3(10) . . ?
C4 C5 U1 74.9(6) . . ?
C4 C5 C10 125.4(10) . . ?
C10 C5 U1 120.7(7) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 U1 74.9(6) . . ?
C12 C11 C16 125.0(12) . . ?
C15 C11 U1 74.1(7) . . ?
C15 C11 C12 108.4(10) . . ?
C15 C11 C16 126.2(12) . . ?
C16 C11 U1 123.0(8) . . ?
C11 C12 U1 75.8(7) . . ?
C11 C12 C13 108.1(10) . . ?
C11 C12 C17 125.1(10) . . ?
C13 C12 U1 74.0(6) . . ?
C13 C12 C17 124.9(11) . . ?
C17 C12 U1 128.5(8) . . ?
C12 C13 U1 76.3(6) . . ?
C12 C13 C18 124.4(11) . . ?
C14 C13 U1 74.3(6) . . ?
C14 C13 C12 107.1(11) . . ?
C14 C13 C18 127.7(11) . . ?
C18 C13 U1 123.2(8) . . ?
C13 C14 U1 75.8(6) . . ?
C13 C14 C19 126.6(12) . . ?
C15 C14 U1 76.2(7) . . ?
C15 C14 C13 108.3(10) . . ?
C15 C14 C19 124.5(12) . . ?
C19 C14 U1 120.8(8) . . ?
C11 C15 U1 76.7(7) . . ?
C11 C15 C14 108.0(10) . . ?
C11 C15 C20 128.2(12) . . ?
C14 C15 U1 74.0(7) . . ?
C14 C15 C20 123.0(12) . . ?
C20 C15 U1 123.3(8) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 118.9(10) . . ?
O1 C21 C26 120.1(10) . . ?
C26 C21 C22 120.9(10) . . ?
C21 C22 C23 118.5(10) . . ?
C21 C22 C27 121.3(10) . . ?
C23 C22 C27 120.2(10) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(11) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 117.5(10) . . ?
C23 C24 C28 121.1(10) . . ?
C25 C24 C28 121.4(10) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.1(10) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 118.8(10) . . ?
C21 C26 C29 122.3(10) . . ?
C25 C26 C29 118.9(10) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
U1 C30 H30A 105.3 . . ?
U1 C30 H30B 105.3 . . ?
H30A C30 H30B 106.0 . . ?
C31 C30 U1 128.2(8) . . ?
C31 C30 H30A 105.3 . . ?
C31 C30 H30B 105.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 U2 74.8(6) . . ?
C33 C32 C37 123.6(12) . . ?
C36 C32 U2 74.8(6) . . ?
C36 C32 C33 108.2(10) . . ?
C36 C32 C37 127.6(12) . . ?
C37 C32 U2 123.5(9) . . ?
C32 C33 U2 75.8(6) . . ?
C32 C33 C38 126.1(11) . . ?
C34 C33 U2 73.1(6) . . ?
C34 C33 C32 107.4(10) . . ?
C34 C33 C38 125.4(12) . . ?
C38 C33 U2 126.0(8) . . ?
C33 C34 U2 77.2(7) . . ?
C33 C34 C35 108.6(11) . . ?
C33 C34 C39 125.0(11) . . ?
C35 C34 U2 75.6(7) . . ?
C35 C34 C39 125.8(12) . . ?
C39 C34 U2 120.6(8) . . ?
C34 C35 U2 74.5(7) . . ?
C34 C35 C36 107.5(11) . . ?
C34 C35 C40 127.8(12) . . ?
C36 C35 U2 76.6(7) . . ?
C36 C35 C40 124.6(12) . . ?
C40 C35 U2 118.5(8) . . ?
C32 C36 U2 76.0(7) . . ?
C32 C36 C35 108.3(11) . . ?
C32 C36 C41 125.9(12) . . ?
C35 C36 U2 73.7(7) . . ?
C35 C36 C41 125.2(11) . . ?
C41 C36 U2 123.1(8) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 U2 74.5(6) . . ?
C43 C42 C47 126.2(10) . . ?
C46 C42 U2 76.0(6) . . ?
C46 C42 C43 108.5(10) . . ?
C46 C42 C47 125.1(10) . . ?
C47 C42 U2 119.9(7) . . ?
C42 C43 U2 74.9(6) . . ?
C42 C43 C48 124.5(10) . . ?
C44 C43 U2 75.1(6) . . ?
C44 C43 C42 106.6(10) . . ?
C44 C43 C48 128.5(10) . . ?
C48 C43 U2 120.9(8) . . ?
C43 C44 U2 74.7(6) . . ?
C43 C44 C49 125.5(11) . . ?
C45 C44 U2 76.9(6) . . ?
C45 C44 C43 108.6(9) . . ?
C45 C44 C49 124.9(10) . . ?
C49 C44 U2 123.8(8) . . ?
C44 C45 U2 73.3(6) . . ?
C44 C45 C46 108.2(9) . . ?
C44 C45 C50 126.6(10) . . ?
C46 C45 U2 74.2(6) . . ?
C46 C45 C50 124.4(10) . . ?
C50 C45 U2 126.2(8) . . ?
C42 C46 U2 74.2(6) . . ?
C42 C46 C45 108.0(9) . . ?
C42 C46 C51 125.5(10) . . ?
C45 C46 U2 76.1(6) . . ?
C45 C46 C51 126.1(10) . . ?
C51 C46 U2 120.5(7) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O2 C52 C53 119.8(9) . . ?
O2 C52 C57 118.9(9) . . ?
C53 C52 C57 121.3(10) . . ?
C52 C53 C58 122.5(10) . . ?
C54 C53 C52 118.7(10) . . ?
C54 C53 C58 118.7(10) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.3(10) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 116.4(10) . . ?
C54 C55 C59 122.1(10) . . ?
C56 C55 C59 121.5(10) . . ?
C55 C56 H56 117.8 . . ?
C57 C56 C55 124.5(10) . . ?
C57 C56 H56 117.8 . . ?
C52 C57 C60 122.0(10) . . ?
C56 C57 C52 116.8(10) . . ?
C56 C57 C60 121.2(10) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
U2 C61 H61A 105.6 . . ?
U2 C61 H61B 105.6 . . ?
H61A C61 H61B 106.1 . . ?
C62 C61 U2 126.9(8) . . ?
C62 C61 H61A 105.6 . . ?
C62 C61 H61B 105.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
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 O1 2.133(7) . ?
U1 C1 2.755(11) . ?
U1 C2 2.775(12) . ?
U1 C3 2.746(10) . ?
U1 C4 2.729(11) . ?
U1 C5 2.727(11) . ?
U1 C11 2.806(11) . ?
U1 C12 2.796(11) . ?
U1 C13 2.766(11) . ?
U1 C14 2.746(11) . ?
U1 C15 2.774(12) . ?
U1 C30 2.421(10) . ?
U2 O2 2.128(7) . ?
U2 C32 2.808(11) . ?
U2 C33 2.795(11) . ?
U2 C34 2.742(11) . ?
U2 C35 2.756(13) . ?
U2 C36 2.792(12) . ?
U2 C42 2.745(11) . ?
U2 C43 2.740(11) . ?
U2 C44 2.746(11) . ?
U2 C45 2.791(11) . ?
U2 C46 2.767(11) . ?
U2 C61 2.422(10) . ?
O1 C21 1.355(12) . ?
O2 C52 1.370(12) . ?
C1 C2 1.423(16) . ?
C1 C5 1.425(16) . ?
C1 C6 1.528(16) . ?
C2 C3 1.401(15) . ?
C2 C7 1.526(15) . ?
C3 C4 1.413(15) . ?
C3 C8 1.503(15) . ?
C4 C5 1.426(15) . ?
C4 C9 1.494(15) . ?
C5 C10 1.499(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.415(16) . ?
C11 C15 1.410(16) . ?
C11 C16 1.498(16) . ?
C12 C13 1.429(16) . ?
C12 C17 1.519(16) . ?
C13 C14 1.424(16) . ?
C13 C18 1.498(16) . ?
C14 C15 1.418(17) . ?
C14 C19 1.512(16) . ?
C15 C20 1.514(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(15) . ?
C21 C26 1.390(15) . ?
C22 C23 1.401(16) . ?
C22 C27 1.509(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(16) . ?
C24 C25 1.397(15) . ?
C24 C28 1.525(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(15) . ?
C26 C29 1.497(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.543(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.423(17) . ?
C32 C36 1.414(16) . ?
C32 C37 1.515(17) . ?
C33 C34 1.419(16) . ?
C33 C38 1.493(16) . ?
C34 C35 1.419(17) . ?
C34 C39 1.511(17) . ?
C35 C36 1.420(17) . ?
C35 C40 1.499(17) . ?
C36 C41 1.536(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.449(15) . ?
C42 C46 1.415(15) . ?
C42 C47 1.492(15) . ?
C43 C44 1.430(15) . ?
C43 C48 1.491(16) . ?
C44 C45 1.423(15) . ?
C44 C49 1.508(15) . ?
C45 C46 1.425(15) . ?
C45 C50 1.511(16) . ?
C46 C51 1.501(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.394(14) . ?
C52 C57 1.400(14) . ?
C53 C54 1.394(15) . ?
C53 C58 1.505(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(15) . ?
C55 C56 1.398(15) . ?
C55 C59 1.521(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(15) . ?
C57 C60 1.502(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.539(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
