#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:17:56 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570164.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_1570164
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 H56 Ga O U'
_chemical_formula_sum            'C39 H56 Ga O U'
_chemical_formula_weight         848.58
_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             2022-06-07
_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                97.253(6)
_cell_angle_beta                 97.094(6)
_cell_angle_gamma                99.358(7)
_cell_formula_units_Z            2
_cell_length_a                   9.6007(18)
_cell_length_b                   12.037(2)
_cell_length_c                   16.215(3)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.30
_cell_volume                     1814.2(6)
_computing_cell_refinement       'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2017.3-0'
_computing_data_reduction        'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker VENTURE 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  0.0826
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27377
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.902
_diffrn_reflns_theta_min         1.996
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.227
_exptl_absorpt_correction_T_max  0.4910
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.100
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0459
_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)+(0.0249P)²+9.5475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6508
_reflns_number_total             7728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04857h5.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1570163--1570169.cif.'
_cod_database_code               1570164
_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   0.680
_shelx_estimated_absorpt_t_min   0.573
_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.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C35(H35)
2.b 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), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_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 0.67601(2) 0.74230(2) 0.79412(2) 0.01360(8) Uani 1 1 d . . . . .
Ga1 Ga 0.70916(8) 0.48744(6) 0.73898(4) 0.02005(16) Uani 1 1 d . . . . .
O1 O 0.7188(5) 0.8013(4) 0.6767(3) 0.0202(10) Uani 1 1 d . . . . .
C1 C 0.9644(7) 0.7789(7) 0.8477(4) 0.0291(17) Uani 1 1 d . . . . .
C2 C 0.9089(8) 0.7165(6) 0.9082(5) 0.0311(18) Uani 1 1 d . . . . .
C3 C 0.8331(7) 0.7860(6) 0.9566(4) 0.0230(14) Uani 1 1 d . . . . .
C4 C 0.8428(7) 0.8907(5) 0.9262(4) 0.0193(13) Uani 1 1 d . . . . .
C5 C 0.9265(7) 0.8879(6) 0.8580(4) 0.0236(15) Uani 1 1 d . . . . .
C6 C 1.0578(9) 0.7398(9) 0.7849(6) 0.054(3) Uani 1 1 d . . . . .
H6A H 1.025894 0.658285 0.764546 0.080 Uiso 1 1 calc GR . . . .
H6B H 1.157205 0.753245 0.812224 0.080 Uiso 1 1 calc GR . . . .
H6C H 1.050574 0.782485 0.737430 0.080 Uiso 1 1 calc GR . . . .
C7 C 0.9413(11) 0.6037(7) 0.9282(6) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.857764 0.560571 0.946330 0.083 Uiso 1 1 calc GR . . . .
H7B H 1.022709 0.616612 0.973289 0.083 Uiso 1 1 calc GR . . . .
H7C H 0.964476 0.560412 0.877916 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.7745(9) 0.7557(7) 1.0347(5) 0.0373(19) Uani 1 1 d . . . . .
H8A H 0.715996 0.810963 1.053011 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.853719 0.757090 1.079398 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.715876 0.679258 1.022317 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.7916(8) 0.9963(6) 0.9634(5) 0.0292(16) Uani 1 1 d . . . . .
H9A H 0.744029 1.029641 0.918089 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.873468 1.051869 0.993975 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.724336 0.975470 1.002029 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.9714(9) 0.9849(7) 0.8122(5) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.976290 0.955434 0.753679 0.065 Uiso 1 1 calc GR . . . .
H10B H 1.065555 1.026705 0.839218 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.901903 1.036105 0.813777 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.4333(7) 0.7537(6) 0.8714(4) 0.0221(14) Uani 1 1 d . . . . .
C12 C 0.4106(7) 0.6394(5) 0.8302(4) 0.0205(14) Uani 1 1 d . . . . .
C13 C 0.3905(6) 0.6410(6) 0.7418(4) 0.0201(14) Uani 1 1 d . . . . .
C14 C 0.3992(7) 0.7557(6) 0.7283(4) 0.0199(14) Uani 1 1 d . . . . .
C15 C 0.4277(7) 0.8268(6) 0.8085(4) 0.0191(13) Uani 1 1 d . . . . .
C16 C 0.4306(8) 0.7900(7) 0.9634(4) 0.0332(18) Uani 1 1 d . . . . .
H16A H 0.463529 0.733334 0.995687 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.332882 0.796500 0.972257 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.493445 0.863982 0.982054 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.3984(8) 0.5351(6) 0.8725(5) 0.0330(17) Uani 1 1 d . . . . .
H17A H 0.392246 0.467624 0.830592 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.312372 0.527994 0.899738 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.482564 0.541489 0.914907 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.3489(8) 0.5406(7) 0.6733(5) 0.0346(18) Uani 1 1 d . . . . .
H18A H 0.409965 0.550116 0.629632 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.248969 0.535160 0.648839 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.360401 0.470901 0.696716 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.3693(8) 0.7943(7) 0.6441(4) 0.0333(18) Uani 1 1 d . . . . .
H19A H 0.397860 0.877200 0.650104 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.267080 0.772793 0.622782 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.423556 0.757946 0.604468 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.4268(8) 0.9521(6) 0.8248(4) 0.0286(16) Uani 1 1 d . . . . .
H20A H 0.484199 0.984873 0.879214 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.328450 0.964406 0.825428 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.467026 0.988958 0.780266 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.6053(8) 0.2974(6) 0.7239(5) 0.0271(16) Uani 1 1 d . . . . .
C22 C 0.7377(8) 0.3115(5) 0.7770(4) 0.0260(15) Uani 1 1 d . . . . .
C23 C 0.8493(8) 0.3454(5) 0.7308(4) 0.0233(14) Uani 1 1 d . . . . .
C24 C 0.7839(7) 0.3518(5) 0.6475(4) 0.0212(14) Uani 1 1 d . . . . .
C25 C 0.6334(7) 0.3223(5) 0.6435(4) 0.0202(14) Uani 1 1 d . . . . .
C26 C 0.4616(9) 0.2509(6) 0.7447(6) 0.041(2) Uani 1 1 d . . . . .
H26A H 0.460414 0.271169 0.805084 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.441890 0.167819 0.729780 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.388413 0.283247 0.712998 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.7547(10) 0.2866(7) 0.8659(5) 0.042(2) Uani 1 1 d . . . . .
H27A H 0.856371 0.299288 0.888598 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.711809 0.207127 0.866735 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.706889 0.337050 0.900423 0.063 Uiso 1 1 calc GR . . . .
C28 C 1.0087(8) 0.3625(7) 0.7593(5) 0.0384(19) Uani 1 1 d . . . . .
H28A H 1.056785 0.427572 0.736484 0.058 Uiso 1 1 calc GR . . . .
H28B H 1.044358 0.293867 0.738950 0.058 Uiso 1 1 calc GR . . . .
H28C H 1.027911 0.377261 0.820804 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.8633(8) 0.3753(6) 0.5750(5) 0.0315(17) Uani 1 1 d . . . . .
H29A H 0.803904 0.407670 0.534102 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.885324 0.304033 0.547832 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.952307 0.429402 0.595845 0.047 Uiso 1 1 calc GR . . . .
C30 C 0.5254(8) 0.3104(6) 0.5670(4) 0.0332(18) Uani 1 1 d . . . . .
H30A H 0.435890 0.328597 0.583453 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.508502 0.232038 0.537687 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.560767 0.362862 0.529534 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.7519(7) 0.8418(5) 0.6066(4) 0.0184(13) Uani 1 1 d . . . . .
C32 C 0.8062(7) 0.7721(5) 0.5461(4) 0.0185(13) Uani 1 1 d . . . . .
C33 C 0.8410(7) 0.8142(6) 0.4738(4) 0.0223(14) Uani 1 1 d . . . . .
H33 H 0.877953 0.767392 0.433363 0.027 Uiso 1 1 calc R . . . .
C34 C 0.8235(7) 0.9226(6) 0.4586(4) 0.0218(14) Uani 1 1 d . . . . .
C35 C 0.7674(7) 0.9900(6) 0.5187(4) 0.0255(15) Uani 1 1 d . . . . .
H35 H 0.753374 1.063910 0.509248 0.031 Uiso 1 1 calc R . . . .
C36 C 0.7322(7) 0.9512(6) 0.5915(4) 0.0229(14) Uani 1 1 d . . . . .
C37 C 0.8208(8) 0.6533(6) 0.5596(4) 0.0258(15) Uani 1 1 d . . . . .
H37A H 0.891344 0.656242 0.609292 0.039 Uiso 1 1 calc GR . . . .
H37B H 0.852093 0.614468 0.510207 0.039 Uiso 1 1 calc GR . . . .
H37C H 0.728393 0.611591 0.568044 0.039 Uiso 1 1 calc GR . . . .
C38 C 0.8677(8) 0.9671(6) 0.3796(4) 0.0302(16) Uani 1 1 d . . . . .
H38A H 0.922507 0.915394 0.351874 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.926650 1.043158 0.395222 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.782235 0.971190 0.341038 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.6749(8) 1.0284(6) 0.6545(5) 0.0312(17) Uani 1 1 d . . . . .
H39A H 0.582774 1.043191 0.629317 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.742382 1.100558 0.670774 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.662229 0.991706 0.704349 0.047 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'
Ga Ga 0.2307 1.6083 '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 Ga1 95.97(11) . . ?
O1 U1 C1 89.2(2) . . ?
O1 U1 C2 118.0(2) . . ?
O1 U1 C3 132.3(2) . . ?
O1 U1 C4 108.94(19) . . ?
O1 U1 C5 83.17(19) . . ?
O1 U1 C11 127.21(17) . . ?
O1 U1 C12 126.57(18) . . ?
O1 U1 C13 97.55(18) . . ?
O1 U1 C14 81.31(18) . . ?
O1 U1 C15 98.04(17) . . ?
C1 U1 Ga1 84.92(15) . . ?
C1 U1 C2 29.5(2) . . ?
C1 U1 C3 48.8(2) . . ?
C1 U1 C4 49.18(18) . . ?
C1 U1 C11 135.5(2) . . ?
C1 U1 C12 143.2(2) . . ?
C1 U1 C13 163.7(2) . . ?
C1 U1 C14 166.4(2) . . ?
C1 U1 C15 144.7(2) . . ?
C2 U1 Ga1 77.00(14) . . ?
C2 U1 C3 29.3(2) . . ?
C2 U1 C12 113.8(2) . . ?
C3 U1 Ga1 100.49(13) . . ?
C4 U1 Ga1 125.44(13) . . ?
C4 U1 C2 48.45(19) . . ?
C4 U1 C3 29.21(19) . . ?
C4 U1 C11 90.85(19) . . ?
C4 U1 C12 114.54(19) . . ?
C4 U1 C13 139.55(18) . . ?
C4 U1 C14 125.19(18) . . ?
C4 U1 C15 96.15(18) . . ?
C5 U1 Ga1 114.61(14) . . ?
C5 U1 C1 29.9(2) . . ?
C5 U1 C2 49.0(2) . . ?
C5 U1 C3 49.3(2) . . ?
C5 U1 C4 30.51(19) . . ?
C5 U1 C11 120.1(2) . . ?
C5 U1 C12 145.02(19) . . ?
C5 U1 C13 165.64(19) . . ?
C5 U1 C14 138.0(2) . . ?
C5 U1 C15 116.5(2) . . ?
C11 U1 Ga1 111.63(14) . . ?
C11 U1 C2 111.7(2) . . ?
C11 U1 C3 86.9(2) . . ?
C11 U1 C12 29.39(19) . . ?
C11 U1 C13 48.73(19) . . ?
C12 U1 Ga1 83.27(13) . . ?
C12 U1 C3 99.7(2) . . ?
C13 U1 Ga1 79.65(13) . . ?
C13 U1 C2 138.9(2) . . ?
C13 U1 C3 129.2(2) . . ?
C13 U1 C12 29.49(18) . . ?
C14 U1 Ga1 105.64(14) . . ?
C14 U1 C2 160.4(2) . . ?
C14 U1 C3 134.44(19) . . ?
C14 U1 C11 48.92(18) . . ?
C14 U1 C12 48.64(19) . . ?
C14 U1 C13 29.5(2) . . ?
C15 U1 Ga1 128.12(14) . . ?
C15 U1 C2 134.7(2) . . ?
C15 U1 C3 105.79(19) . . ?
C15 U1 C11 29.84(19) . . ?
C15 U1 C12 48.97(19) . . ?
C15 U1 C13 49.12(19) . . ?
C15 U1 C14 29.96(17) . . ?
C21 Ga1 U1 146.33(18) . . ?
C21 Ga1 C22 35.6(2) . . ?
C21 Ga1 C23 59.4(2) . . ?
C21 Ga1 C24 59.3(2) . . ?
C21 Ga1 C25 35.8(2) . . ?
C22 Ga1 U1 148.60(17) . . ?
C22 Ga1 C23 35.4(2) . . ?
C23 Ga1 U1 150.70(17) . . ?
C24 Ga1 U1 150.16(17) . . ?
C24 Ga1 C22 59.0(2) . . ?
C24 Ga1 C23 35.8(2) . . ?
C25 Ga1 U1 147.13(16) . . ?
C25 Ga1 C22 59.4(2) . . ?
C25 Ga1 C23 59.7(2) . . ?
C25 Ga1 C24 35.7(2) . . ?
C31 O1 U1 176.8(4) . . ?
C2 C1 U1 77.7(4) . . ?
C2 C1 C6 126.2(7) . . ?
C5 C1 U1 74.7(4) . . ?
C5 C1 C2 109.0(6) . . ?
C5 C1 C6 124.7(8) . . ?
C6 C1 U1 117.1(5) . . ?
C1 C2 U1 72.8(4) . . ?
C1 C2 C3 108.1(6) . . ?
C1 C2 C7 126.8(7) . . ?
C3 C2 U1 75.6(3) . . ?
C3 C2 C7 124.5(8) . . ?
C7 C2 U1 124.5(5) . . ?
C2 C3 U1 75.1(4) . . ?
C2 C3 C8 124.1(6) . . ?
C4 C3 U1 73.2(3) . . ?
C4 C3 C2 107.8(6) . . ?
C4 C3 C8 127.5(6) . . ?
C8 C3 U1 124.7(5) . . ?
C3 C4 U1 77.6(4) . . ?
C3 C4 C5 108.7(6) . . ?
C3 C4 C9 127.1(6) . . ?
C5 C4 U1 73.9(3) . . ?
C5 C4 C9 123.8(6) . . ?
C9 C4 U1 120.4(4) . . ?
C1 C5 U1 75.4(4) . . ?
C1 C5 C4 106.4(6) . . ?
C1 C5 C10 127.4(7) . . ?
C4 C5 U1 75.6(4) . . ?
C4 C5 C10 126.0(6) . . ?
C10 C5 U1 117.9(5) . . ?
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 76.0(4) . . ?
C12 C11 C15 108.2(5) . . ?
C12 C11 C16 125.7(6) . . ?
C15 C11 U1 74.0(3) . . ?
C15 C11 C16 124.8(6) . . ?
C16 C11 U1 126.4(5) . . ?
C11 C12 U1 74.6(4) . . ?
C11 C12 C13 108.0(6) . . ?
C11 C12 C17 125.8(6) . . ?
C13 C12 U1 74.6(4) . . ?
C13 C12 C17 126.0(6) . . ?
C17 C12 U1 120.5(4) . . ?
C12 C13 U1 75.9(4) . . ?
C12 C13 C18 127.3(6) . . ?
C14 C13 U1 74.7(4) . . ?
C14 C13 C12 108.1(5) . . ?
C14 C13 C18 124.2(6) . . ?
C18 C13 U1 121.3(4) . . ?
C13 C14 U1 75.9(3) . . ?
C13 C14 C15 108.3(6) . . ?
C13 C14 C19 125.2(6) . . ?
C15 C14 U1 74.5(3) . . ?
C15 C14 C19 126.2(6) . . ?
C19 C14 U1 120.2(4) . . ?
C11 C15 U1 76.2(4) . . ?
C11 C15 C14 107.3(6) . . ?
C11 C15 C20 125.3(6) . . ?
C14 C15 U1 75.5(3) . . ?
C14 C15 C20 126.6(6) . . ?
C20 C15 U1 122.1(4) . . ?
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 . . ?
C22 C21 Ga1 72.8(4) . . ?
C22 C21 C25 108.1(6) . . ?
C22 C21 C26 126.3(7) . . ?
C25 C21 Ga1 72.2(4) . . ?
C25 C21 C26 125.2(7) . . ?
C26 C21 Ga1 126.3(5) . . ?
C21 C22 Ga1 71.6(4) . . ?
C21 C22 C23 108.8(6) . . ?
C21 C22 C27 124.7(7) . . ?
C23 C22 Ga1 72.9(4) . . ?
C23 C22 C27 126.4(7) . . ?
C27 C22 Ga1 124.6(5) . . ?
C22 C23 Ga1 71.7(4) . . ?
C22 C23 C24 107.0(6) . . ?
C22 C23 C28 127.8(6) . . ?
C24 C23 Ga1 71.5(3) . . ?
C24 C23 C28 125.0(7) . . ?
C28 C23 Ga1 125.8(5) . . ?
C23 C24 Ga1 72.8(4) . . ?
C23 C24 C29 125.1(6) . . ?
C25 C24 Ga1 71.7(3) . . ?
C25 C24 C23 108.5(6) . . ?
C25 C24 C29 126.2(6) . . ?
C29 C24 Ga1 125.8(5) . . ?
C21 C25 Ga1 72.0(4) . . ?
C21 C25 C30 126.1(7) . . ?
C24 C25 Ga1 72.6(4) . . ?
C24 C25 C21 107.6(6) . . ?
C24 C25 C30 126.2(6) . . ?
C30 C25 Ga1 124.6(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 119.2(6) . . ?
O1 C31 C36 121.7(6) . . ?
C36 C31 C32 119.2(6) . . ?
C31 C32 C37 119.6(6) . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 C37 121.3(6) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(6) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 117.9(6) . . ?
C33 C34 C38 120.5(6) . . ?
C35 C34 C38 121.6(6) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.5(6) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C39 120.9(6) . . ?
C35 C36 C31 120.1(6) . . ?
C35 C36 C39 119.0(6) . . ?
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 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 Ga1 3.1634(9) . ?
U1 O1 2.176(4) . ?
U1 C1 2.744(6) . ?
U1 C2 2.806(6) . ?
U1 C3 2.812(6) . ?
U1 C4 2.757(6) . ?
U1 C5 2.735(7) . ?
U1 C11 2.792(6) . ?
U1 C12 2.810(6) . ?
U1 C13 2.793(6) . ?
U1 C14 2.777(6) . ?
U1 C15 2.764(6) . ?
Ga1 C21 2.312(7) . ?
Ga1 C22 2.327(6) . ?
Ga1 C23 2.343(6) . ?
Ga1 C24 2.326(6) . ?
Ga1 C25 2.314(6) . ?
O1 C31 1.346(8) . ?
C1 C2 1.413(11) . ?
C1 C5 1.413(10) . ?
C1 C6 1.518(10) . ?
C2 C3 1.421(10) . ?
C2 C7 1.506(10) . ?
C3 C4 1.405(9) . ?
C3 C8 1.508(10) . ?
C4 C5 1.445(9) . ?
C4 C9 1.517(9) . ?
C5 C10 1.495(11) . ?
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 1.421(9) . ?
C11 C15 1.431(9) . ?
C11 C16 1.506(9) . ?
C12 C13 1.426(9) . ?
C12 C17 1.500(9) . ?
C13 C14 1.416(9) . ?
C13 C18 1.499(9) . ?
C14 C15 1.432(8) . ?
C14 C19 1.507(9) . ?
C15 C20 1.499(9) . ?
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 1.417(10) . ?
C21 C25 1.422(10) . ?
C21 C26 1.497(11) . ?
C22 C23 1.418(10) . ?
C22 C27 1.504(9) . ?
C23 C24 1.433(9) . ?
C23 C28 1.515(10) . ?
C24 C25 1.422(9) . ?
C24 C29 1.511(10) . ?
C25 C30 1.491(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.414(9) . ?
C31 C36 1.408(9) . ?
C32 C33 1.391(9) . ?
C32 C37 1.499(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(9) . ?
C34 C35 1.403(9) . ?
C34 C38 1.531(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(10) . ?
C36 C39 1.510(9) . ?
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 . ?
