#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:17:56 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570165.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_1570165
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         'C30 H44 O U'
_chemical_formula_sum            'C30 H44 O U'
_chemical_formula_weight         658.68
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-04-25
_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                90
_cell_angle_beta                 111.688(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7245(7)
_cell_length_b                   33.797(3)
_cell_length_c                   10.1074(8)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.25
_cell_volume                     2769.3(4)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            73191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.251
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.879
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1296
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0256
_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)+(0.0195P)²+4.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6422
_reflns_number_total             7364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04857h5.cif
_cod_data_source_block           9
_cod_depositor_comments
'Adding full bibliography for 1570163--1570169.cif.'
_cod_database_code               1570165
_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   0.758
_shelx_estimated_absorpt_t_min   0.372
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C11(0.6) C11'(0.4) C12(0.6) C12'(0.4) C13(0.6) C13'(0.4) C14(0.6)
 C14'(0.4) C15(0.6) C15'(0.4) C16(0.6) H16A(0.6) H16B(0.6) H16C(0.6) C16'(0.4)
 H16D(0.4) H16E(0.4) H16F(0.4) C17(0.6) H17A(0.6) H17B(0.6) H17C(0.6) C17'(0.4)
 H17D(0.4) H17E(0.4) H17F(0.4) C18(0.6) H18A(0.6) H18B(0.6) H18C(0.6) C18'(0.4)
 H18D(0.4) H18E(0.4) H18F(0.4) C19(0.6) H19A(0.6) H19B(0.6) H19C(0.6) C19'(0.4)
 H19D(0.4) H19E(0.4) H19F(0.4) C20(0.6) H20A(0.6) H20B(0.6) H20C(0.6) C20'(0.4)
 H20D(0.4) H20E(0.4) H20F(0.4)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25)
3.b Idealised Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C16'(H16D,H16E,H16F), C17(H17A,H17B,H17C), C17'(H17D,
 H17E,H17F), C18(H18A,H18B,H18C), C18'(H18D,H18E,H18F), C19(H19A,H19B,H19C),
 C19'(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F)
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), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.76905(2) 0.10702(2) 0.75522(2) 0.02535(4) Uani 1 1 d . . . . .
O2 O 0.7961(3) 0.14155(6) 0.9356(2) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.6309(4) 0.16701(10) 0.5626(4) 0.0351(7) Uani 1 1 d . . . . .
C2 C 0.6517(4) 0.13548(11) 0.4783(4) 0.0391(8) Uani 1 1 d . . . . .
C3 C 0.8221(4) 0.12968(10) 0.5131(4) 0.0375(7) Uani 1 1 d . . . . .
C4 C 0.9082(4) 0.15750(9) 0.6203(4) 0.0321(7) Uani 1 1 d . . . . .
C5 C 0.7896(4) 0.18037(9) 0.6502(3) 0.0311(6) Uani 1 1 d . . . . .
C6 C 0.4722(5) 0.18671(13) 0.5507(6) 0.0671(14) Uani 1 1 d . . . . .
H6A H 0.379480 0.169213 0.500098 0.101 Uiso 1 1 calc GR . . . .
H6B H 0.460381 0.211596 0.498084 0.101 Uiso 1 1 calc GR . . . .
H6C H 0.473203 0.192195 0.646240 0.101 Uiso 1 1 calc GR . . . .
C7 C 0.5168(6) 0.11418(14) 0.3623(4) 0.0697(14) Uani 1 1 d . . . . .
H7A H 0.415129 0.114984 0.382325 0.105 Uiso 1 1 calc GR . . . .
H7B H 0.549255 0.086584 0.358196 0.105 Uiso 1 1 calc GR . . . .
H7C H 0.497885 0.127068 0.270771 0.105 Uiso 1 1 calc GR . . . .
C8 C 0.8986(7) 0.10508(13) 0.4294(6) 0.0702(15) Uani 1 1 d . . . . .
H8A H 1.009661 0.096896 0.491668 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.905381 0.120752 0.350189 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.830564 0.081579 0.391981 0.105 Uiso 1 1 calc GR . . . .
C9 C 1.0909(4) 0.16420(12) 0.6799(5) 0.0533(10) Uani 1 1 d . . . . .
H9A H 1.125697 0.171916 0.780193 0.080 Uiso 1 1 calc GR . . . .
H9B H 1.118879 0.185299 0.626239 0.080 Uiso 1 1 calc GR . . . .
H9C H 1.147480 0.139763 0.672229 0.080 Uiso 1 1 calc GR . . . .
C10 C 0.8240(6) 0.21568(10) 0.7482(4) 0.0495(9) Uani 1 1 d . . . . .
H10A H 0.752808 0.214631 0.803802 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.801632 0.240050 0.691660 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.939823 0.215312 0.812821 0.074 Uiso 1 1 calc GR . . . .
C11 C 0.9985(8) 0.04996(18) 0.8316(10) 0.0364(14) Uani 0.6 1 d . . P A 1
C11' C 0.9768(13) 0.0423(3) 0.7612(11) 0.032(2) Uiso 0.4 1 d . . P A 2
C12 C 0.8605(13) 0.0310(3) 0.7295(11) 0.039(2) Uani 0.6 1 d . . P A 1
C12' C 0.8205(19) 0.0262(5) 0.7339(18) 0.032(4) Uiso 0.4 1 d . . P A 2
C13 C 0.7416(8) 0.02662(16) 0.7965(10) 0.0318(14) Uani 0.6 1 d . . P A 1
C13' C 0.7737(16) 0.0297(4) 0.8530(15) 0.039(3) Uiso 0.4 1 d . . P A 2
C14 C 0.8075(9) 0.04369(15) 0.9330(7) 0.0348(12) Uani 0.6 1 d . . P A 1
C14' C 0.9068(17) 0.0497(3) 0.9542(11) 0.032(2) Uiso 0.4 1 d . . P A 2
C15 C 0.9685(9) 0.05781(17) 0.9584(7) 0.0333(15) Uani 0.6 1 d . . P A 1
C15' C 1.0276(14) 0.0564(3) 0.9014(13) 0.035(2) Uiso 0.4 1 d . . P A 2
C16 C 1.1593(8) 0.0577(2) 0.8140(11) 0.074(3) Uani 0.6 1 d . . P A 1
H16A H 1.139036 0.062191 0.713100 0.112 Uiso 0.6 1 calc R . P A 1
H16B H 1.232274 0.034854 0.848299 0.112 Uiso 0.6 1 calc R . P A 1
H16C H 1.211513 0.081227 0.869030 0.112 Uiso 0.6 1 calc R . P A 1
C16' C 1.0828(13) 0.0392(3) 0.6723(12) 0.055(2) Uiso 0.4 1 d . . P A 2
H16D H 1.107221 0.011338 0.662124 0.083 Uiso 0.4 1 calc R . P A 2
H16E H 1.186136 0.053687 0.719096 0.083 Uiso 0.4 1 calc R . P A 2
H16F H 1.023673 0.050634 0.577913 0.083 Uiso 0.4 1 calc R . P A 2
C17 C 0.8459(13) 0.0143(2) 0.5893(9) 0.075(3) Uani 0.6 1 d . . P A 1
H17A H 0.730352 0.015136 0.524221 0.112 Uiso 0.6 1 calc R . P A 1
H17B H 0.884648 -0.013155 0.601807 0.112 Uiso 0.6 1 calc R . P A 1
H17C H 0.913271 0.029949 0.549543 0.112 Uiso 0.6 1 calc R . P A 1
C17' C 0.7262(15) 0.0041(4) 0.5918(13) 0.061(3) Uiso 0.4 1 d . . P A 2
H17D H 0.704889 0.022332 0.511720 0.092 Uiso 0.4 1 calc R . P A 2
H17E H 0.621251 -0.005956 0.592846 0.092 Uiso 0.4 1 calc R . P A 2
H17F H 0.793218 -0.018146 0.581498 0.092 Uiso 0.4 1 calc R . P A 2
C18 C 0.5811(8) 0.00366(19) 0.7351(11) 0.076(3) Uani 0.6 1 d . . P A 1
H18A H 0.498691 0.015563 0.767446 0.113 Uiso 0.6 1 calc R . P A 1
H18B H 0.600059 -0.023892 0.767316 0.113 Uiso 0.6 1 calc R . P A 1
H18C H 0.541125 0.004469 0.630866 0.113 Uiso 0.6 1 calc R . P A 1
C18' C 0.6222(17) 0.0101(4) 0.8574(16) 0.078(4) Uiso 0.4 1 d . . P A 2
H18D H 0.524851 0.020939 0.781633 0.117 Uiso 0.4 1 calc R . P A 2
H18E H 0.613764 0.015052 0.949981 0.117 Uiso 0.4 1 calc R . P A 2
H18F H 0.628580 -0.018427 0.843370 0.117 Uiso 0.4 1 calc R . P A 2
C19 C 0.7220(12) 0.0450(2) 1.0392(9) 0.074(3) Uani 0.6 1 d . . P A 1
H19A H 0.764260 0.067380 1.104079 0.111 Uiso 0.6 1 calc R . P A 1
H19B H 0.743631 0.020299 1.094049 0.111 Uiso 0.6 1 calc R . P A 1
H19C H 0.602910 0.048058 0.988213 0.111 Uiso 0.6 1 calc R . P A 1
C19' C 0.9099(19) 0.0561(5) 1.1038(16) 0.089(4) Uiso 0.4 1 d . . P A 2
H19D H 0.976428 0.079532 1.145399 0.134 Uiso 0.4 1 calc R . P A 2
H19E H 0.958201 0.032879 1.162395 0.134 Uiso 0.4 1 calc R . P A 2
H19F H 0.797112 0.060052 1.100058 0.134 Uiso 0.4 1 calc R . P A 2
C20 C 1.0802(11) 0.07389(19) 1.0964(8) 0.076(3) Uani 0.6 1 d . . P A 1
H20A H 1.161066 0.091512 1.080665 0.114 Uiso 0.6 1 calc R . P A 1
H20B H 1.137809 0.052073 1.158863 0.114 Uiso 0.6 1 calc R . P A 1
H20C H 1.015817 0.088756 1.141159 0.114 Uiso 0.6 1 calc R . P A 1
C20' C 1.2023(16) 0.0732(4) 0.9803(14) 0.074(3) Uiso 0.4 1 d . . P A 2
H20D H 1.284531 0.052886 0.985816 0.111 Uiso 0.4 1 calc R . P A 2
H20E H 1.213800 0.081229 1.076696 0.111 Uiso 0.4 1 calc R . P A 2
H20F H 1.219605 0.096239 0.928453 0.111 Uiso 0.4 1 calc R . P A 2
C21 C 0.8118(4) 0.16544(9) 1.0497(3) 0.0301(6) Uani 1 1 d . . . . .
C22 C 0.6718(4) 0.17245(10) 1.0825(3) 0.0328(7) Uani 1 1 d . . . . .
C23 C 0.6864(4) 0.19721(10) 1.1959(4) 0.0374(7) Uani 1 1 d . . . . .
H23 H 0.591890 0.202124 1.218834 0.045 Uiso 1 1 calc R . . . .
C24 C 0.8346(5) 0.21499(9) 1.2769(3) 0.0373(7) Uani 1 1 d . . . . .
C25 C 0.9713(4) 0.20718(9) 1.2432(3) 0.0363(7) Uani 1 1 d . . . . .
H25 H 1.073925 0.218826 1.299217 0.044 Uiso 1 1 calc R . . . .
C26 C 0.9638(4) 0.18271(9) 1.1294(3) 0.0333(7) Uani 1 1 d . . . . .
C27 C 0.5111(4) 0.15312(12) 0.9957(4) 0.0440(8) Uani 1 1 d . . . . .
H27A H 0.477546 0.161551 0.896224 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.426411 0.160885 1.032825 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.524413 0.124303 1.001414 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.8466(6) 0.24276(11) 1.3973(4) 0.0500(10) Uani 1 1 d . . . . .
H28A H 0.955485 0.240134 1.473238 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.761002 0.236111 1.434770 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.831088 0.270059 1.362131 0.075 Uiso 1 1 calc GR . . . .
C29 C 1.1149(4) 0.17605(12) 1.0940(4) 0.0486(9) Uani 1 1 d . . . . .
H29A H 1.093183 0.154894 1.023108 0.073 Uiso 1 1 calc GR . . . .
H29B H 1.207533 0.168457 1.180417 0.073 Uiso 1 1 calc GR . . . .
H29C H 1.142336 0.200485 1.055382 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.4712(4) 0.09217(11) 0.6800(4) 0.0416(8) Uani 1 1 d . . . . .
H30A H 0.450080 0.079037 0.758069 0.062 Uiso 1 1 calc GR . . . .
H30B H 0.437538 0.074719 0.596716 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.408069 0.116858 0.655560 0.062 Uiso 1 1 calc GR . . . .
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
O2 U1 C1 94.81(10) . . ?
O2 U1 C3 127.78(9) . . ?
O2 U1 C4 99.10(9) . . ?
O2 U1 C5 80.27(9) . . ?
O2 U1 C11 108.5(2) . . ?
O2 U1 C12 131.4(2) . . ?
O2 U1 C13 113.7(2) . . ?
O2 U1 C14 85.26(15) . . ?
O2 U1 C14' 83.0(2) . . ?
O2 U1 C15 81.31(15) . . ?
O2 U1 C30 98.47(11) . . ?
C1 U1 C3 48.99(10) . . ?
C1 U1 C13 141.84(18) . . ?
C3 U1 C13 117.2(2) . . ?
C4 U1 C1 49.32(9) . . ?
C4 U1 C3 29.98(10) . . ?
C4 U1 C13 139.98(18) . . ?
C4 U1 C14 147.92(16) . . ?
C5 U1 C1 29.84(10) . . ?
C5 U1 C3 49.21(10) . . ?
C5 U1 C4 29.94(9) . . ?
C5 U1 C12 138.9(2) . . ?
C5 U1 C13 166.1(2) . . ?
C5 U1 C14 163.16(17) . . ?
C5 U1 C14' 149.0(3) . . ?
C11 U1 C1 144.76(18) . . ?
C11 U1 C3 95.90(19) . . ?
C11 U1 C4 99.83(15) . . ?
C11 U1 C5 128.06(14) . . ?
C11 U1 C12 30.3(3) . . ?
C11 U1 C13 49.33(18) . . ?
C11 U1 C14 49.46(19) . . ?
C11 U1 C15 30.6(2) . . ?
C12 U1 C1 133.7(2) . . ?
C12 U1 C3 91.5(2) . . ?
C12 U1 C4 109.9(2) . . ?
C12 U1 C13 30.3(3) . . ?
C12 U1 C14 50.0(2) . . ?
C14 U1 C1 162.56(16) . . ?
C14 U1 C3 141.19(15) . . ?
C14 U1 C13 29.6(2) . . ?
C14' U1 C1 177.8(2) . . ?
C14' U1 C3 132.6(3) . . ?
C14' U1 C4 130.9(3) . . ?
C15 U1 C1 166.97(18) . . ?
C15 U1 C3 124.73(19) . . ?
C15 U1 C4 118.77(19) . . ?
C15 U1 C5 137.32(17) . . ?
C15 U1 C12 50.8(3) . . ?
C15 U1 C13 49.7(2) . . ?
C15 U1 C14 30.07(17) . . ?
C30 U1 C1 78.30(10) . . ?
C30 U1 C3 106.56(11) . . ?
C30 U1 C4 125.68(10) . . ?
C30 U1 C5 106.10(10) . . ?
C30 U1 C11 122.03(17) . . ?
C30 U1 C12 95.2(2) . . ?
C30 U1 C13 73.02(15) . . ?
C30 U1 C14 84.43(17) . . ?
C30 U1 C14' 102.0(3) . . ?
C30 U1 C15 114.50(19) . . ?
C21 O2 U1 177.59(19) . . ?
C2 C1 U1 75.65(18) . . ?
C2 C1 C6 127.2(4) . . ?
C5 C1 U1 73.83(17) . . ?
C5 C1 C2 107.7(3) . . ?
C5 C1 C6 124.7(4) . . ?
C6 C1 U1 122.1(2) . . ?
C1 C2 U1 74.67(18) . . ?
C1 C2 C7 126.3(4) . . ?
C3 C2 U1 74.82(18) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 C7 125.3(4) . . ?
C7 C2 U1 120.8(2) . . ?
C2 C3 U1 75.68(19) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 U1 73.87(18) . . ?
C4 C3 C8 125.0(4) . . ?
C8 C3 U1 126.8(2) . . ?
C3 C4 U1 76.15(18) . . ?
C3 C4 C9 126.2(3) . . ?
C5 C4 U1 74.86(17) . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 C9 125.9(3) . . ?
C9 C4 U1 119.8(2) . . ?
C1 C5 U1 76.33(18) . . ?
C1 C5 C10 125.1(3) . . ?
C4 C5 U1 75.19(17) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 C10 126.2(3) . . ?
C10 C5 U1 119.3(2) . . ?
C12 C11 U1 76.8(4) . . ?
C12 C11 C15 110.5(6) . . ?
C12 C11 C16 124.9(9) . . ?
C15 C11 U1 76.0(3) . . ?
C15 C11 C16 124.4(9) . . ?
C16 C11 U1 118.1(4) . . ?
C12' C11' U1 74.1(8) . . ?
C12' C11' C15' 104.6(11) . . ?
C12' C11' C16' 128.4(12) . . ?
C15' C11' U1 73.7(6) . . ?
C15' C11' C16' 126.2(11) . . ?
C16' C11' U1 124.7(6) . . ?
C11 C12 U1 72.9(4) . . ?
C11 C12 C13 105.7(8) . . ?
C11 C12 C17 128.0(9) . . ?
C13 C12 U1 76.5(4) . . ?
C13 C12 C17 125.9(10) . . ?
C17 C12 U1 121.6(6) . . ?
C11' C12' U1 77.0(8) . . ?
C11' C12' C13' 111.6(13) . . ?
C11' C12' C17' 120.9(14) . . ?
C13' C12' U1 75.3(9) . . ?
C13' C12' C17' 127.3(13) . . ?
C17' C12' U1 119.8(10) . . ?
C12 C13 U1 73.2(4) . . ?
C12 C13 C18 125.2(9) . . ?
C14 C13 U1 73.7(3) . . ?
C14 C13 C12 108.3(6) . . ?
C14 C13 C18 126.3(7) . . ?
C18 C13 U1 123.9(4) . . ?
C12' C13' U1 75.3(9) . . ?
C12' C13' C18' 121.8(14) . . ?
C14' C13' U1 72.9(7) . . ?
C14' C13' C12' 103.8(11) . . ?
C14' C13' C18' 133.9(14) . . ?
C18' C13' U1 121.9(9) . . ?
C13 C14 U1 76.7(3) . . ?
C13 C14 C15 109.6(5) . . ?
C13 C14 C19 125.1(7) . . ?
C15 C14 U1 74.2(3) . . ?
C15 C14 C19 125.2(7) . . ?
C19 C14 U1 118.0(4) . . ?
C13' C14' U1 77.6(7) . . ?
C13' C14' C19' 120.0(13) . . ?
C15' C14' U1 77.7(6) . . ?
C15' C14' C13' 110.2(10) . . ?
C15' C14' C19' 129.3(13) . . ?
C19' C14' U1 118.2(8) . . ?
C11 C15 U1 73.3(3) . . ?
C11 C15 C20 129.8(8) . . ?
C14 C15 U1 75.7(3) . . ?
C14 C15 C11 105.9(5) . . ?
C14 C15 C20 124.0(8) . . ?
C20 C15 U1 120.2(4) . . ?
C11' C15' U1 77.3(6) . . ?
C11' C15' C20' 122.0(12) . . ?
C14' C15' U1 73.6(6) . . ?
C14' C15' C11' 109.7(10) . . ?
C14' C15' C20' 128.1(12) . . ?
C20' C15' U1 120.0(7) . . ?
O2 C21 C22 118.3(3) . . ?
O2 C21 C26 120.6(3) . . ?
C22 C21 C26 121.1(3) . . ?
C21 C22 C27 119.8(3) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C27 121.7(3) . . ?
C24 C23 C22 122.0(3) . . ?
C23 C24 C28 121.1(3) . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C28 120.6(3) . . ?
C24 C25 C26 122.2(3) . . ?
C21 C26 C29 121.8(3) . . ?
C25 C26 C21 117.8(3) . . ?
C25 C26 C29 120.3(3) . . ?
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 O2 2.103(2) . ?
U1 C1 2.760(3) . ?
U1 C3 2.762(3) . ?
U1 C4 2.733(3) . ?
U1 C5 2.728(3) . ?
U1 C11 2.680(5) . ?
U1 C12 2.730(8) . ?
U1 C13 2.773(5) . ?
U1 C14 2.734(5) . ?
U1 C14' 2.731(10) . ?
U1 C15 2.715(5) . ?
U1 C30 2.474(3) . ?
O2 C21 1.372(4) . ?
C1 C2 1.417(5) . ?
C1 C5 1.413(5) . ?
C1 C6 1.501(5) . ?
C2 C3 1.409(5) . ?
C2 C7 1.503(5) . ?
C3 C4 1.422(5) . ?
C3 C8 1.506(5) . ?
C4 C5 1.411(4) . ?
C4 C9 1.498(5) . ?
C5 C10 1.509(5) . ?
C11 C12 1.417(13) . ?
C11 C15 1.425(10) . ?
C11 C16 1.501(8) . ?
C11' C12' 1.398(15) . ?
C11' C15' 1.403(13) . ?
C11' C16' 1.513(14) . ?
C12 C13 1.441(12) . ?
C12 C17 1.486(12) . ?
C12' C13' 1.41(2) . ?
C12' C17' 1.56(2) . ?
C13 C14 1.407(10) . ?
C13 C18 1.518(8) . ?
C13' C14' 1.405(16) . ?
C13' C18' 1.493(19) . ?
C14 C15 1.414(8) . ?
C14 C19 1.518(9) . ?
C14' C15' 1.365(15) . ?
C14' C19' 1.518(17) . ?
C15 C20 1.479(9) . ?
C15' C20' 1.544(16) . ?
C21 C22 1.399(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.386(5) . ?
C22 C27 1.501(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.381(5) . ?
C24 C28 1.510(5) . ?
C25 C26 1.398(4) . ?
C26 C29 1.505(5) . ?
