#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:17:56 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570166.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_1570166
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         'C39 H59 Al O U'
_chemical_formula_sum            'C39 H59 Al O U'
_chemical_formula_weight         808.87
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                96.772(2)
_cell_angle_beta                 97.569(2)
_cell_angle_gamma                99.253(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6070(4)
_cell_length_b                   11.8205(5)
_cell_length_c                   16.2324(6)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      2.81
_cell_volume                     1785.19(13)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            94477
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.754
_diffrn_reflns_theta_min         2.174
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_exptl_absorpt_coefficient_mu    4.599
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       plate
_exptl_crystal_F_000             812
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Pentane'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.180
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         13183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0155P)²+2.1824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11568
_reflns_number_total             13183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04857h5.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 1570163--1570169.cif.'
_cod_database_code               1570166
_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_min   0.545
_shelx_estimated_absorpt_t_max   0.914
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 0.31403(2) 0.27586(2) 0.21266(2) 0.01605(2) Uani 1 1 d . . . . .
Al1 Al 0.29046(7) 0.51555(6) 0.26282(4) 0.02024(13) Uani 1 1 d . . . . .
H1 H 0.172(3) 0.406(2) 0.2587(17) 0.024 Uiso 1 1 d . U . . .
H2 H 0.326(3) 0.454(2) 0.1812(17) 0.024 Uiso 1 1 d . U . . .
H3 H 0.389(3) 0.438(2) 0.3065(17) 0.024 Uiso 1 1 d . U . . .
O1 O 0.27336(17) 0.19902(14) 0.32287(10) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.2425(2) 0.1586(2) 0.39398(15) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.0681(3) 0.2751(2) 0.10238(17) 0.0296(5) Uani 1 1 d . . . . .
C4 C 0.5453(2) 0.2366(2) 0.12985(14) 0.0223(4) Uani 1 1 d . . . . .
C15 C 0.1669(2) 0.1142(2) 0.07394(15) 0.0256(5) Uani 1 1 d . . . . .
C1 C 0.5838(2) 0.2358(2) 0.27181(14) 0.0214(4) Uani 1 1 d . . . . .
C3 C 0.5845(2) 0.3527(2) 0.16936(16) 0.0238(5) Uani 1 1 d . . . . .
C14 C 0.0901(3) 0.0990(2) 0.14126(16) 0.0269(5) Uani 1 1 d . . . . .
C11 C 0.1556(3) 0.2249(2) 0.05076(15) 0.0278(5) Uani 1 1 d . . . . .
C13 C 0.0285(2) 0.1983(2) 0.15883(16) 0.0288(5) Uani 1 1 d . . . . .
C2 C 0.6090(2) 0.3519(2) 0.25707(15) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.1875(3) 0.2283(2) 0.45332(15) 0.0242(5) Uani 1 1 d . . . . .
C35 C 0.2674(3) 0.6871(2) 0.21962(16) 0.0291(5) Uani 1 1 d . . . . .
C26 C 0.2656(3) 0.0480(2) 0.41014(16) 0.0253(5) Uani 1 1 d . . . . .
C5 C 0.5437(2) 0.16380(19) 0.19331(14) 0.0213(4) Uani 1 1 d . . . . .
C33 C 0.3715(3) 0.6769(2) 0.35417(16) 0.0273(5) Uani 1 1 d . . . . .
C32 C 0.2210(3) 0.6513(2) 0.35045(15) 0.0249(5) Uani 1 1 d . . . . .
C34 C 0.4005(3) 0.6985(2) 0.27317(17) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.6142(3) 0.1975(3) 0.35615(17) 0.0355(6) Uani 1 1 d . . . . .
H6A H 0.550888 0.226467 0.393043 0.053 Uiso 1 1 calc R U . . .
H6B H 0.713761 0.228202 0.380781 0.053 Uiso 1 1 calc R U . . .
H6C H 0.597750 0.112681 0.349732 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1756(3) 0.0772(2) 0.54340(16) 0.0296(5) Uani 1 1 d . . . . .
C31 C 0.1570(3) 0.6581(2) 0.26730(16) 0.0262(5) Uani 1 1 d . . . . .
C25 C 0.2319(3) 0.0107(2) 0.48456(17) 0.0299(5) Uani 1 1 d . . . . .
H25 H 0.248308 -0.063684 0.495439 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1689(3) 0.3487(2) 0.44015(18) 0.0348(6) Uani 1 1 d . . . . .
H27A H 0.260118 0.393021 0.431834 0.052 Uiso 1 1 calc R U . . .
H27B H 0.137006 0.386552 0.489519 0.052 Uiso 1 1 calc R U . . .
H27C H 0.097472 0.345335 0.390480 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2086(4) 0.2754(3) -0.02238(19) 0.0474(8) Uani 1 1 d . . . . .
H16A H 0.273566 0.349164 -0.002089 0.071 Uiso 1 1 calc R U . . .
H16B H 0.127450 0.288623 -0.061094 0.071 Uiso 1 1 calc R U . . .
H16C H 0.259456 0.221550 -0.051687 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1549(3) 0.1860(2) 0.52614(16) 0.0280(5) Uani 1 1 d . . . . .
H23 H 0.117013 0.233464 0.565692 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2180(3) 0.0173(3) 0.02445(19) 0.0392(7) Uani 1 1 d . . . . .
H20A H 0.267488 0.047598 -0.019585 0.059 Uiso 1 1 calc R U . . .
H20B H 0.136013 -0.042609 -0.001283 0.059 Uiso 1 1 calc R U . . .
H20C H 0.283633 -0.016068 0.061963 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5331(3) 0.0342(2) 0.17935(18) 0.0319(6) Uani 1 1 d . . . . .
H10A H 0.436003 -0.003113 0.183380 0.048 Uiso 1 1 calc R U . . .
H10B H 0.600984 0.011460 0.222098 0.048 Uiso 1 1 calc R U . . .
H10C H 0.555544 0.010100 0.123478 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6174(3) 0.4555(2) 0.1238(2) 0.0375(6) Uani 1 1 d . . . . .
H8A H 0.542869 0.450191 0.075326 0.056 Uiso 1 1 calc R U . . .
H8B H 0.709936 0.456042 0.104454 0.056 Uiso 1 1 calc R U . . .
H8C H 0.620817 0.526986 0.161851 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6790(3) 0.4521(2) 0.32374(19) 0.0377(6) Uani 1 1 d . . . . .
H7A H 0.666779 0.525107 0.303095 0.057 Uiso 1 1 calc R U . . .
H7B H 0.780977 0.450093 0.336967 0.057 Uiso 1 1 calc R U . . .
H7C H 0.634617 0.446311 0.374459 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5480(3) 0.1992(3) 0.03858(16) 0.0359(6) Uani 1 1 d . . . . .
H9A H 0.496609 0.119379 0.022312 0.054 Uiso 1 1 calc R U . . .
H9B H 0.647178 0.203326 0.028912 0.054 Uiso 1 1 calc R U . . .
H9C H 0.502098 0.250372 0.004901 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1353(3) 0.0332(3) 0.62211(18) 0.0395(7) Uani 1 1 d . . . . .
H28A H 0.060779 -0.036037 0.606899 0.059 Uiso 1 1 calc R U . . .
H28B H 0.099623 0.093272 0.655964 0.059 Uiso 1 1 calc R U . . .
H28C H 0.219410 0.013637 0.654608 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0088(4) 0.3835(3) 0.0901(2) 0.0502(9) Uani 1 1 d . . . . .
H17A H -0.017279 0.416260 0.143074 0.075 Uiso 1 1 calc R U . . .
H17B H -0.076052 0.364617 0.046894 0.075 Uiso 1 1 calc R U . . .
H17C H 0.081056 0.440101 0.072471 0.075 Uiso 1 1 calc R U . . .
C38 C 0.4804(3) 0.6824(3) 0.43014(19) 0.0406(7) Uani 1 1 d . . . . .
H38A H 0.441369 0.630800 0.467785 0.061 Uiso 1 1 calc R U . . .
H38B H 0.504844 0.761961 0.459448 0.061 Uiso 1 1 calc R U . . .
H38C H 0.566279 0.657979 0.412931 0.061 Uiso 1 1 calc R U . . .
C19 C 0.0600(4) -0.0110(3) 0.1794(2) 0.0470(8) Uani 1 1 d . . . . .
H19A H 0.137185 -0.054992 0.173485 0.070 Uiso 1 1 calc R U . . .
H19B H -0.030596 -0.057739 0.150344 0.070 Uiso 1 1 calc R U . . .
H19C H 0.053782 0.008213 0.239009 0.070 Uiso 1 1 calc R U . . .
C37 C 0.1425(3) 0.6310(2) 0.42261(18) 0.0356(6) Uani 1 1 d . . . . .
H37A H 0.054231 0.574849 0.402744 0.053 Uiso 1 1 calc R U . . .
H37B H 0.119192 0.704214 0.447086 0.053 Uiso 1 1 calc R U . . .
H37C H 0.202607 0.600812 0.465275 0.053 Uiso 1 1 calc R U . . .
C36 C -0.0009(3) 0.6434(3) 0.2391(2) 0.0422(7) Uani 1 1 d . . . . .
H36A H -0.036316 0.710899 0.263695 0.063 Uiso 1 1 calc R U . . .
H36B H -0.049200 0.573380 0.257433 0.063 Uiso 1 1 calc R U . . .
H36C H -0.020096 0.636293 0.177715 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3237(3) -0.0312(2) 0.34938(19) 0.0374(6) Uani 1 1 d . . . . .
H29A H 0.339235 0.006001 0.299709 0.056 Uiso 1 1 calc R U . . .
H29B H 0.255255 -0.103895 0.332508 0.056 Uiso 1 1 calc R U . . .
H29C H 0.414370 -0.047442 0.376296 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2506(4) 0.7029(3) 0.12871(19) 0.0453(8) Uani 1 1 d . . . . .
H40A H 0.287702 0.641936 0.096663 0.068 Uiso 1 1 calc R U . . .
H40B H 0.303830 0.778786 0.122814 0.068 Uiso 1 1 calc R U . . .
H40C H 0.149320 0.698403 0.107263 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5451(3) 0.7369(2) 0.2501(2) 0.0471(8) Uani 1 1 d . . . . .
H39A H 0.616381 0.704294 0.284352 0.071 Uiso 1 1 calc R U . . .
H39B H 0.569317 0.821631 0.260451 0.071 Uiso 1 1 calc R U . . .
H39C H 0.544241 0.709877 0.190602 0.071 Uiso 1 1 calc R U . . .
C18 C -0.0736(3) 0.2108(3) 0.2209(2) 0.0507(9) Uani 1 1 d . . . . .
H18A H -0.038025 0.182884 0.272768 0.076 Uiso 1 1 calc R U . . .
H18B H -0.167694 0.165242 0.196978 0.076 Uiso 1 1 calc R U . . .
H18C H -0.081366 0.292539 0.233383 0.076 Uiso 1 1 calc R U . . .
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'
Al Al 0.0645 0.0514 '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 C13 84.31(7) . . ?
O1 U1 C12 113.15(7) . . ?
C13 U1 C12 29.64(8) . . ?
O1 U1 C14 80.49(7) . . ?
C13 U1 C14 29.75(7) . . ?
C12 U1 C14 48.60(8) . . ?
O1 U1 C1 79.14(6) . . ?
C13 U1 C1 150.85(8) . . ?
C12 U1 C1 159.58(7) . . ?
C14 U1 C1 122.68(7) . . ?
O1 U1 C5 92.61(6) . . ?
C13 U1 C5 129.55(7) . . ?
C12 U1 C5 130.42(7) . . ?
C14 U1 C5 100.01(7) . . ?
C1 U1 C5 29.52(6) . . ?
O1 U1 C2 98.65(7) . . ?
C13 U1 C2 176.33(7) . . ?
C12 U1 C2 147.85(8) . . ?
C14 U1 C2 148.44(7) . . ?
C1 U1 C2 29.25(7) . . ?
C5 U1 C2 48.42(7) . . ?
O1 U1 C11 128.42(7) . . ?
C13 U1 C11 48.76(8) . . ?
C12 U1 C11 29.32(8) . . ?
C14 U1 C11 48.42(8) . . ?
C1 U1 C11 130.30(7) . . ?
C5 U1 C11 101.65(7) . . ?
C2 U1 C11 127.66(7) . . ?
O1 U1 C4 121.81(6) . . ?
C13 U1 C4 128.45(7) . . ?
C12 U1 C4 112.68(8) . . ?
C14 U1 C4 105.63(7) . . ?
C1 U1 C4 48.26(7) . . ?
C5 U1 C4 29.33(7) . . ?
C2 U1 C4 48.06(7) . . ?
C11 U1 C4 84.24(7) . . ?
O1 U1 C3 126.14(7) . . ?
C13 U1 C3 147.36(8) . . ?
C12 U1 C3 120.46(8) . . ?
C14 U1 C3 133.15(7) . . ?
C1 U1 C3 48.19(7) . . ?
C5 U1 C3 48.31(7) . . ?
C2 U1 C3 29.14(7) . . ?
C11 U1 C3 98.66(7) . . ?
C4 U1 C3 29.08(7) . . ?
O1 U1 C15 106.09(7) . . ?
C13 U1 C15 48.53(7) . . ?
C12 U1 C15 48.18(7) . . ?
C14 U1 C15 29.14(7) . . ?
C1 U1 C15 113.99(7) . . ?
C5 U1 C15 85.11(7) . . ?
C2 U1 C15 128.16(7) . . ?
C11 U1 C15 29.21(7) . . ?
C4 U1 C15 80.36(7) . . ?
C3 U1 C15 105.26(7) . . ?
O1 U1 H1 84.5(7) . . ?
C13 U1 H1 67.0(6) . . ?
C12 U1 H1 65.5(6) . . ?
C14 U1 H1 96.1(7) . . ?
C1 U1 H1 133.9(7) . . ?
C5 U1 H1 162.9(7) . . ?
C2 U1 H1 115.3(7) . . ?
C11 U1 H1 93.2(6) . . ?
C4 U1 H1 147.9(7) . . ?
C3 U1 H1 121.5(7) . . ?
C15 U1 H1 111.9(6) . . ?
O1 U1 H2 133.4(7) . . ?
C13 U1 H2 98.1(7) . . ?
C12 U1 H2 73.5(7) . . ?
C14 U1 H2 122.0(7) . . ?
C1 U1 H2 110.7(7) . . ?
C5 U1 H2 118.7(7) . . ?
C2 U1 H2 81.5(7) . . ?
C11 U1 H2 80.9(7) . . ?
C4 U1 H2 92.9(7) . . ?
C3 U1 H2 70.5(7) . . ?
C15 U1 H2 110.0(7) . . ?
H1 U1 H2 55.3(9) . . ?
O1 U1 H3 82.9(7) . . ?
C13 U1 H3 120.4(7) . . ?
C12 U1 H3 115.5(7) . . ?
C14 U1 H3 147.1(7) . . ?
C1 U1 H3 81.2(7) . . ?
C5 U1 H3 109.0(7) . . ?
C2 U1 H3 62.3(7) . . ?
C11 U1 H3 134.9(7) . . ?
C4 U1 H3 107.3(7) . . ?
C3 U1 H3 79.2(7) . . ?
C15 U1 H3 163.2(7) . . ?
H1 U1 H3 54.0(9) . . ?
H2 U1 H3 55.7(9) . . ?
C34 Al1 C33 37.21(10) . . ?
C34 Al1 C35 37.09(10) . . ?
C33 Al1 C35 61.74(10) . . ?
C34 Al1 C32 61.67(9) . . ?
C33 Al1 C32 36.85(9) . . ?
C35 Al1 C32 61.24(9) . . ?
C34 Al1 C31 61.36(9) . . ?
C33 Al1 C31 61.34(9) . . ?
C35 Al1 C31 36.37(9) . . ?
C32 Al1 C31 36.61(9) . . ?
C34 Al1 H1 162.1(10) . . ?
C33 Al1 H1 134.9(10) . . ?
C35 Al1 H1 128.5(10) . . ?
C32 Al1 H1 103.5(10) . . ?
C31 Al1 H1 100.8(10) . . ?
C34 Al1 H2 105.2(10) . . ?
C33 Al1 H2 139.2(10) . . ?
C35 Al1 H2 98.3(10) . . ?
C32 Al1 H2 159.1(10) . . ?
C31 Al1 H2 123.8(10) . . ?
H1 Al1 H2 85.8(14) . . ?
C34 Al1 H3 112.1(10) . . ?
C33 Al1 H3 96.5(10) . . ?
C35 Al1 H3 148.7(10) . . ?
C32 Al1 H3 115.6(10) . . ?
C31 Al1 H3 152.2(10) . . ?
H1 Al1 H3 82.7(13) . . ?
H2 Al1 H3 83.8(14) . . ?
C21 O1 U1 175.09(15) . . ?
O1 C21 C22 119.5(2) . . ?
O1 C21 C26 121.2(2) . . ?
C22 C21 C26 119.3(2) . . ?
C13 C12 C11 108.6(2) . . ?
C13 C12 C17 125.5(3) . . ?
C11 C12 C17 125.3(3) . . ?
C13 C12 U1 74.04(13) . . ?
C11 C12 U1 76.78(14) . . ?
C17 C12 U1 122.65(17) . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 C9 123.8(2) . . ?
C5 C4 C9 125.9(2) . . ?
C3 C4 U1 75.53(13) . . ?
C5 C4 U1 74.04(12) . . ?
C9 C4 U1 129.76(16) . . ?
C14 C15 C11 107.8(2) . . ?
C14 C15 C20 123.6(2) . . ?
C11 C15 C20 127.0(2) . . ?
C14 C15 U1 73.08(13) . . ?
C11 C15 U1 74.46(13) . . ?
C20 C15 U1 129.47(16) . . ?
C2 C1 C5 108.3(2) . . ?
C2 C1 C6 124.4(2) . . ?
C5 C1 C6 126.8(2) . . ?
C2 C1 U1 76.35(13) . . ?
C5 C1 U1 75.51(12) . . ?
C6 C1 U1 120.63(15) . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 C8 126.8(2) . . ?
C4 C3 C8 124.5(2) . . ?
C2 C3 U1 74.76(13) . . ?
C4 C3 U1 75.39(13) . . ?
C8 C3 U1 123.65(16) . . ?
C15 C14 C13 108.4(2) . . ?
C15 C14 C19 125.8(2) . . ?
C13 C14 C19 125.2(3) . . ?
C15 C14 U1 77.78(13) . . ?
C13 C14 U1 73.96(13) . . ?
C19 C14 U1 121.53(17) . . ?
C12 C11 C15 107.6(2) . . ?
C12 C11 C16 124.5(3) . . ?
C15 C11 C16 127.4(3) . . ?
C12 C11 U1 73.90(14) . . ?
C15 C11 U1 76.34(13) . . ?
C16 C11 U1 121.81(18) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C18 127.4(3) . . ?
C14 C13 C18 124.7(3) . . ?
C12 C13 U1 76.31(13) . . ?
C14 C13 U1 76.29(13) . . ?
C18 C13 U1 118.50(17) . . ?
C1 C2 C3 108.1(2) . . ?
C1 C2 C7 123.7(2) . . ?
C3 C2 C7 127.1(2) . . ?
C1 C2 U1 74.40(12) . . ?
C3 C2 U1 76.10(13) . . ?
C7 C2 U1 125.09(15) . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 C27 120.1(2) . . ?
C21 C22 C27 120.6(2) . . ?
C31 C35 C34 108.0(2) . . ?
C31 C35 C40 127.0(3) . . ?
C34 C35 C40 125.0(3) . . ?
C31 C35 Al1 72.57(14) . . ?
C34 C35 Al1 70.29(14) . . ?
C40 C35 Al1 122.52(18) . . ?
C25 C26 C21 118.8(2) . . ?
C25 C26 C29 119.1(2) . . ?
C21 C26 C29 122.2(2) . . ?
C1 C5 C4 107.6(2) . . ?
C1 C5 C10 125.6(2) . . ?
C4 C5 C10 125.6(2) . . ?
C1 C5 U1 74.97(12) . . ?
C4 C5 U1 76.64(12) . . ?
C10 C5 U1 124.38(16) . . ?
C32 C33 C34 107.9(2) . . ?
C32 C33 C38 126.1(3) . . ?
C34 C33 C38 126.0(2) . . ?
C32 C33 Al1 72.50(13) . . ?
C34 C33 Al1 71.06(14) . . ?
C38 C33 Al1 122.94(18) . . ?
C33 C32 C31 108.0(2) . . ?
C33 C32 C37 126.2(2) . . ?
C31 C32 C37 125.6(2) . . ?
C33 C32 Al1 70.65(13) . . ?
C31 C32 Al1 72.36(13) . . ?
C37 C32 Al1 126.64(17) . . ?
C33 C34 C35 108.0(2) . . ?
C33 C34 C39 125.9(3) . . ?
C35 C34 C39 125.9(3) . . ?
C33 C34 Al1 71.73(14) . . ?
C35 C34 Al1 72.63(14) . . ?
C39 C34 Al1 125.41(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C24 C23 117.1(2) . . ?
C25 C24 C28 121.9(2) . . ?
C23 C24 C28 121.0(3) . . ?
C35 C31 C32 108.2(2) . . ?
C35 C31 C36 127.3(2) . . ?
C32 C31 C36 124.4(2) . . ?
C35 C31 Al1 71.06(14) . . ?
C32 C31 Al1 71.03(13) . . ?
C36 C31 Al1 126.29(18) . . ?
C24 C25 C26 122.9(2) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C23 C22 122.6(2) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 2.1519(16) . ?
U1 C13 2.739(2) . ?
U1 C12 2.768(2) . ?
U1 C14 2.769(2) . ?
U1 C1 2.776(2) . ?
U1 C5 2.783(2) . ?
U1 C2 2.801(2) . ?
U1 C11 2.804(2) . ?
U1 C4 2.816(2) . ?
U1 C3 2.818(2) . ?
U1 C15 2.828(2) . ?
U1 H1 2.33(3) . ?
U1 H2 2.22(3) . ?
U1 H3 2.25(3) . ?
Al1 C34 2.226(2) . ?
Al1 C33 2.234(2) . ?
Al1 C35 2.256(2) . ?
Al1 C32 2.259(2) . ?
Al1 C31 2.276(2) . ?
Al1 H1 1.57(3) . ?
Al1 H2 1.54(3) . ?
Al1 H3 1.59(3) . ?
O1 C21 1.351(3) . ?
C21 C22 1.405(3) . ?
C21 C26 1.409(3) . ?
C12 C13 1.409(4) . ?
C12 C11 1.410(4) . ?
C12 C17 1.508(4) . ?
C4 C3 1.414(3) . ?
C4 C5 1.418(3) . ?
C4 C9 1.500(3) . ?
C15 C14 1.409(4) . ?
C15 C11 1.420(4) . ?
C15 C20 1.505(3) . ?
C1 C2 1.409(3) . ?
C1 C5 1.416(3) . ?
C1 C6 1.499(3) . ?
C3 C2 1.414(3) . ?
C3 C8 1.508(3) . ?
C14 C13 1.414(4) . ?
C14 C19 1.508(4) . ?
C11 C16 1.502(4) . ?
C13 C18 1.507(4) . ?
C2 C7 1.509(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.499(3) . ?
C35 C31 1.415(4) . ?
C35 C34 1.426(4) . ?
C35 C40 1.500(4) . ?
C26 C25 1.393(4) . ?
C26 C29 1.502(4) . ?
C5 C10 1.506(3) . ?
C33 C32 1.420(3) . ?
C33 C34 1.423(4) . ?
C33 C38 1.496(4) . ?
C32 C31 1.424(3) . ?
C32 C37 1.496(4) . ?
C34 C39 1.501(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C24 C25 1.385(4) . ?
C24 C23 1.387(4) . ?
C24 C28 1.509(4) . ?
C31 C36 1.501(4) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 H23 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
