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#$Date: 2024-01-06 09:17:56 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570163.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_1570163
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         '3(C39 H56 Al O U), C7 H8'
_chemical_formula_sum            'C124 H176 Al3 O3 U3'
_chemical_formula_weight         2509.67
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-06-02
_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                 106.0880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7527(3)
_cell_length_b                   28.5642(6)
_cell_length_c                   17.9883(4)
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      74.22
_cell_measurement_theta_min      5.46
_cell_volume                     5802.3(2)
_computing_cell_refinement       'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2018.1-0'
_computing_data_reduction        'Bruker Apex3 V.2018.1-0/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      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            146525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.239
_diffrn_reflns_theta_min         2.988
_diffrn_source                   'Incoatec IMuS microfocus Cu tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.231
_exptl_absorpt_correction_T_max  0.0780
_exptl_absorpt_correction_T_min  0.0087
_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    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             2518
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/hexamethyldisiloxane'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.650
_refine_diff_density_min         -4.355
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0609
_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)+(0.0951P)²+21.7070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11988
_reflns_number_total             12021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04857h5.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1570163--1570169.cif.'
_cod_database_code               1570163
_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   0.230
_shelx_estimated_absorpt_t_min   0.084
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: H64A(0.5) H64B(0.5) H64C(0.5) H5SA(0.5) H5SB(0.5) H5SC(0.5)
3.a Riding coordinates:
 C56(H56A,H56B), C57(H57A,H57), C58(H58A,H58B)
3.b Me refined with riding coordinates:
 C64(H64A,H64B,H64C), C5S(H5SA,H5SB,H5SC)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C52(H52), C54(H54), C3S(H3S), C2S(H2S), C4S(H4S)
3.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C18(H18A,H18B,H18C), C6(H6A,H6B,H6C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C), C38(H38A,H38B,H38C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C46(H46A,H46B,H46C), C29(H29A,H29B,H29C), C45(H45A,H45B,H45C),
 C7(H7A,H7B,H7C), C49(H49A,H49B,H49C), C39(H39A,H39B,H39C), C10(H10A,H10B,H10C),
  C63(H63A,H63B,H63C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C),
 C35(H35A,H35B,H35C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C47(H47A,H47B,
 H47C), C62(H62A,H62B,H62C), C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 1.11098(2) 0.54943(2) 0.75633(2) 0.03041(10) Uani 1 1 d . . . . .
U2 U 0.39444(3) 0.750000 0.34601(2) 0.03363(11) Uani 1 2 d S T P . .
Al1 Al 0.82968(19) 0.54526(7) 0.73784(12) 0.0357(4) Uani 1 1 d . . . . .
Al2 Al 0.6571(3) 0.750000 0.32664(18) 0.0409(6) Uani 1 2 d S T P . .
O2 O 0.4453(8) 0.750000 0.4715(4) 0.0510(19) Uani 1 2 d S T P . .
O1 O 1.1686(5) 0.48548(17) 0.8221(3) 0.0441(12) Uani 1 1 d . . . . .
C50 C 0.4730(12) 0.750000 0.5504(6) 0.047(3) Uani 1 2 d S T P . .
C5 C 1.0135(7) 0.5465(3) 0.5960(4) 0.0410(16) Uani 1 1 d . . . . .
C12 C 1.2723(7) 0.6063(3) 0.8572(4) 0.0463(17) Uani 1 1 d . . . . .
C4 C 1.1157(7) 0.5755(3) 0.6066(4) 0.0432(16) Uani 1 1 d . . . . .
C13 C 1.2032(8) 0.5868(3) 0.9022(4) 0.0456(17) Uani 1 1 d . . . . .
C26 C 1.1110(7) 0.4190(3) 0.8817(4) 0.0425(16) Uani 1 1 d . . . . .
C53 C 0.5299(12) 0.750000 0.7123(6) 0.044(2) Uani 1 2 d S T P . .
C21 C 1.1991(7) 0.4467(2) 0.8650(4) 0.0377(15) Uani 1 1 d . . . . .
C14 C 1.0873(7) 0.6072(3) 0.8769(4) 0.0424(16) Uani 1 1 d . . . . .
C31 C 0.6831(6) 0.5413(3) 0.7971(4) 0.0390(15) Uani 1 1 d . . . . .
C15 C 1.0859(7) 0.6387(3) 0.8155(4) 0.0440(16) Uani 1 1 d . . . . .
C41 C 0.3345(8) 0.6583(3) 0.3711(5) 0.0492(18) Uani 1 1 d . . . . .
C1 C 1.0558(8) 0.5009(3) 0.6182(4) 0.0477(17) Uani 1 1 d . . . . .
C22 C 1.3198(7) 0.4333(3) 0.8934(4) 0.0455(16) Uani 1 1 d . . . . .
C55 C 0.3830(12) 0.750000 0.5876(7) 0.051(3) Uani 1 2 d S T P . .
C59 C 0.8436(7) 0.7253(3) 0.3733(5) 0.0519(19) Uani 1 1 d . . . . .
C33 C 0.6507(7) 0.5210(3) 0.6681(5) 0.0497(18) Uani 1 1 d . . . . .
C11 C 1.2000(8) 0.6383(3) 0.8040(4) 0.0471(17) Uani 1 1 d . . . . .
C25 C 1.1429(8) 0.3786(3) 0.9259(4) 0.0477(18) Uani 1 1 d . . . . .
H25 H 1.082731 0.359515 0.936107 0.057 Uiso 1 1 calc R . . . .
C42 C 0.2344(8) 0.6759(3) 0.3148(6) 0.055(2) Uani 1 1 d . . . . .
C60 C 0.8029(7) 0.7102(3) 0.2956(5) 0.0491(18) Uani 1 1 d . . . . .
C23 C 1.3472(8) 0.3930(3) 0.9383(4) 0.0491(19) Uani 1 1 d . . . . .
H23 H 1.427906 0.384117 0.957702 0.059 Uiso 1 1 calc R . . . .
C56 C 0.6894(16) 0.750000 0.5547(9) 0.077(4) Uani 1 2 d S T P . .
H56A H 0.682630 0.721990 0.522303 0.115 Uiso 1 1 d R . . . .
H56B H 0.766410 0.750000 0.593773 0.115 Uiso 1 2 d RS T P . .
C30 C 0.6686(7) 0.5825(3) 0.7505(5) 0.0447(17) Uani 1 1 d . . . . .
C51 C 0.5905(12) 0.750000 0.5948(7) 0.050(3) Uani 1 2 d S T P . .
C52 C 0.6188(12) 0.750000 0.6754(7) 0.049(3) Uani 1 2 d S T P . .
H52 H 0.699398 0.750000 0.705115 0.059 Uiso 1 2 calc RS T P . .
C61 C 0.7776(11) 0.750000 0.2487(7) 0.051(3) Uani 1 2 d S T P . .
C3 C 1.2174(7) 0.5480(3) 0.6371(4) 0.0429(16) Uani 1 1 d . . . . .
C36 C 0.7010(8) 0.5372(4) 0.8818(5) 0.0541(19) Uani 1 1 d . . . . .
H36A H 0.766162 0.515459 0.903645 0.081 Uiso 1 1 calc GR . . . .
H36B H 0.628361 0.525538 0.891932 0.081 Uiso 1 1 calc GR . . . .
H36C H 0.720479 0.568079 0.905888 0.081 Uiso 1 1 calc GR . . . .
C18 C 1.2410(11) 0.5548(3) 0.9705(5) 0.061(2) Uani 1 1 d . . . . .
H18A H 1.171929 0.537953 0.977213 0.091 Uiso 1 1 calc GR . . . .
H18B H 1.276784 0.573270 1.017101 0.091 Uiso 1 1 calc GR . . . .
H18C H 1.299115 0.532345 0.962023 0.091 Uiso 1 1 calc GR . . . .
C34 C 0.6483(7) 0.5702(3) 0.6725(5) 0.053(2) Uani 1 1 d . . . . .
C24 C 1.2620(9) 0.3654(3) 0.9556(4) 0.052(2) Uani 1 1 d . . . . .
C6 C 0.9767(12) 0.4583(4) 0.6121(7) 0.074(3) Uani 1 1 d . . . . .
H6A H 1.024433 0.431438 0.636530 0.111 Uiso 1 1 calc GR . . . .
H6B H 0.939113 0.451346 0.557469 0.111 Uiso 1 1 calc GR . . . .
H6C H 0.915592 0.464658 0.638357 0.111 Uiso 1 1 calc GR . . . .
C32 C 0.6719(6) 0.5027(3) 0.7440(4) 0.0420(15) Uani 1 1 d . . . . .
C17 C 1.4016(8) 0.5982(4) 0.8677(6) 0.065(2) Uani 1 1 d . . . . .
H17A H 1.434256 0.579745 0.914610 0.097 Uiso 1 1 calc GR . . . .
H17B H 1.442599 0.628423 0.872386 0.097 Uiso 1 1 calc GR . . . .
H17C H 1.412483 0.581259 0.822792 0.097 Uiso 1 1 calc GR . . . .
C27 C 1.4166(8) 0.4636(4) 0.8788(6) 0.061(2) Uani 1 1 d . . . . .
H27A H 1.381430 0.490979 0.848212 0.092 Uiso 1 1 calc GR . . . .
H27B H 1.461869 0.445515 0.850404 0.092 Uiso 1 1 calc GR . . . .
H27C H 1.469528 0.473892 0.928350 0.092 Uiso 1 1 calc GR . . . .
C38 C 0.6233(9) 0.4916(5) 0.5960(6) 0.078(3) Uani 1 1 d . . . . .
H38A H 0.638534 0.509839 0.553646 0.116 Uiso 1 1 calc GR . . . .
H38B H 0.539861 0.482197 0.582161 0.116 Uiso 1 1 calc GR . . . .
H38C H 0.673584 0.463658 0.605302 0.116 Uiso 1 1 calc GR . . . .
C44 C 0.3844(9) 0.6688(3) 0.2582(5) 0.053(2) Uani 1 1 d . . . . .
C40 C 0.4289(7) 0.6546(3) 0.3361(4) 0.0427(16) Uani 1 1 d . . . . .
C19 C 0.9902(9) 0.6003(4) 0.9157(5) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.915303 0.612088 0.881889 0.097 Uiso 1 1 calc GR . . . .
H19B H 1.009769 0.617526 0.964745 0.097 Uiso 1 1 calc GR . . . .
H19C H 0.982415 0.566934 0.925644 0.097 Uiso 1 1 calc GR . . . .
C2 C 1.1807(8) 0.5018(3) 0.6435(4) 0.0483(18) Uani 1 1 d . . . . .
C20 C 0.9863(10) 0.6713(3) 0.7740(6) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.976617 0.669849 0.718169 0.098 Uiso 1 1 calc GR . . . .
H20B H 1.005571 0.703385 0.792321 0.098 Uiso 1 1 calc GR . . . .
H20C H 0.912500 0.661545 0.784797 0.098 Uiso 1 1 calc GR . . . .
C46 C 0.3423(12) 0.6432(3) 0.4525(6) 0.067(3) Uani 1 1 d . . . . .
H46A H 0.264804 0.647048 0.462269 0.101 Uiso 1 1 calc GR . . . .
H46B H 0.400997 0.662478 0.489089 0.101 Uiso 1 1 calc GR . . . .
H46C H 0.366077 0.610244 0.459217 0.101 Uiso 1 1 calc GR . . . .
C29 C 0.9852(9) 0.4327(4) 0.8521(6) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.974214 0.464177 0.870659 0.093 Uiso 1 1 calc GR . . . .
H29B H 0.935708 0.410430 0.870510 0.093 Uiso 1 1 calc GR . . . .
H29C H 0.962326 0.432625 0.795370 0.093 Uiso 1 1 calc GR . . . .
C45 C 0.5485(9) 0.6341(3) 0.3760(7) 0.063(2) Uani 1 1 d . . . . .
H45A H 0.586380 0.652832 0.421793 0.095 Uiso 1 1 calc GR . . . .
H45B H 0.598267 0.634219 0.340365 0.095 Uiso 1 1 calc GR . . . .
H45C H 0.538607 0.601834 0.391754 0.095 Uiso 1 1 calc GR . . . .
C7 C 1.2603(12) 0.4603(4) 0.6668(6) 0.071(3) Uani 1 1 d . . . . .
H7A H 1.336706 0.470490 0.700728 0.107 Uiso 1 1 calc GR . . . .
H7B H 1.272465 0.445407 0.620526 0.107 Uiso 1 1 calc GR . . . .
H7C H 1.223732 0.437851 0.694377 0.107 Uiso 1 1 calc GR . . . .
C57 C 0.5568(15) 0.750000 0.7994(7) 0.058(3) Uani 1 2 d S T P . .
H57A H 0.522555 0.721990 0.816196 0.088 Uiso 1 1 d R . . . .
H57 H 0.642775 0.750000 0.822466 0.088 Uiso 0.5 1 d RS T P A -1
C54 C 0.4152(13) 0.750000 0.6672(7) 0.052(3) Uani 1 2 d S T P . .
H54 H 0.353953 0.750000 0.692328 0.062 Uiso 1 2 calc RS T P . .
C1S C 1.1632(17) 0.750000 0.9696(7) 0.074(4) Uani 1 2 d S T P . .
C49 C 0.4520(14) 0.6652(4) 0.1965(7) 0.085(4) Uani 1 1 d . . . . .
H49A H 0.537323 0.664409 0.221741 0.127 Uiso 1 1 calc GR . . . .
H49B H 0.433276 0.692439 0.162069 0.127 Uiso 1 1 calc GR . . . .
H49C H 0.428416 0.636536 0.166222 0.127 Uiso 1 1 calc GR . . . .
C43 C 0.2665(10) 0.6815(3) 0.2447(5) 0.062(3) Uani 1 1 d . . . . .
C39 C 0.6228(9) 0.6045(5) 0.6081(7) 0.084(4) Uani 1 1 d . . . . .
H39A H 0.678260 0.630729 0.621676 0.126 Uiso 1 1 calc GR . . . .
H39B H 0.541530 0.616044 0.598784 0.126 Uiso 1 1 calc GR . . . .
H39C H 0.631548 0.589213 0.561173 0.126 Uiso 1 1 calc GR . . . .
C64 C 0.728(2) 0.750000 0.1601(9) 0.111(8) Uani 1 2 d S T P . .
H64A H 0.718157 0.717655 0.141250 0.167 Uiso 0.5 1 calc R . . B -1
H64B H 0.651174 0.765933 0.145538 0.167 Uiso 0.5 1 calc R . . B -1
H64C H 0.783184 0.766412 0.137087 0.167 Uiso 0.5 1 calc R . . B -1
C10 C 0.8919(8) 0.5618(5) 0.5556(5) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.836168 0.536459 0.556510 0.096 Uiso 1 1 calc GR . . . .
H10B H 0.887430 0.569683 0.501793 0.096 Uiso 1 1 calc GR . . . .
H10C H 0.871553 0.589421 0.581581 0.096 Uiso 1 1 calc GR . . . .
C63 C 0.7937(11) 0.6606(4) 0.2665(9) 0.080(3) Uani 1 1 d . . . . .
H63A H 0.727562 0.658077 0.219538 0.121 Uiso 1 1 calc GR . . . .
H63B H 0.780151 0.639618 0.306298 0.121 Uiso 1 1 calc GR . . . .
H63C H 0.867510 0.651848 0.254808 0.121 Uiso 1 1 calc GR . . . .
C9 C 1.1135(10) 0.6254(4) 0.5788(5) 0.063(2) Uani 1 1 d . . . . .
H9A H 1.055355 0.643371 0.596953 0.094 Uiso 1 1 calc GR . . . .
H9B H 1.091712 0.625898 0.522146 0.094 Uiso 1 1 calc GR . . . .
H9C H 1.192140 0.639417 0.599314 0.094 Uiso 1 1 calc GR . . . .
C16 C 1.2478(11) 0.6738(3) 0.7571(6) 0.067(3) Uani 1 1 d . . . . .
H16A H 1.312858 0.659715 0.740605 0.100 Uiso 1 1 calc GR . . . .
H16B H 1.276982 0.701387 0.789143 0.100 Uiso 1 1 calc GR . . . .
H16C H 1.184463 0.683146 0.711544 0.100 Uiso 1 1 calc GR . . . .
C8 C 1.3437(9) 0.5632(5) 0.6483(6) 0.067(3) Uani 1 1 d . . . . .
H8A H 1.353744 0.595300 0.668346 0.100 Uiso 1 1 calc GR . . . .
H8B H 1.362644 0.562056 0.598565 0.100 Uiso 1 1 calc GR . . . .
H8C H 1.396815 0.542227 0.685146 0.100 Uiso 1 1 calc GR . . . .
C3S C 1.3437(13) 0.7092(5) 0.9751(7) 0.086(4) Uani 1 1 d . . . . .
H3S H 1.384876 0.680558 0.975535 0.104 Uiso 1 1 calc R . . . .
C58 C 0.2531(12) 0.750000 0.5422(8) 0.058(3) Uani 1 2 d S T P . .
H58A H 0.246435 0.750000 0.486632 0.087 Uiso 1 2 d RS T P . .
H58B H 0.214575 0.721990 0.555262 0.087 Uiso 1 1 d R . . . .
C35 C 0.6632(9) 0.6314(3) 0.7812(7) 0.067(3) Uani 1 1 d . . . . .
H35A H 0.692709 0.631069 0.837795 0.100 Uiso 1 1 calc GR . . . .
H35B H 0.581124 0.642439 0.765805 0.100 Uiso 1 1 calc GR . . . .
H35C H 0.712415 0.652301 0.759969 0.100 Uiso 1 1 calc GR . . . .
C2S C 1.2255(12) 0.7084(4) 0.9716(6) 0.074(3) Uani 1 1 d . . . . .
H2S H 1.186102 0.679246 0.970633 0.089 Uiso 1 1 calc R . . . .
C28 C 1.2935(12) 0.3224(3) 1.0068(6) 0.071(3) Uani 1 1 d . . . . .
H28A H 1.362267 0.329364 1.050608 0.107 Uiso 1 1 calc GR . . . .
H28B H 1.312535 0.296416 0.976775 0.107 Uiso 1 1 calc GR . . . .
H28C H 1.226148 0.313772 1.026051 0.107 Uiso 1 1 calc GR . . . .
C37 C 0.6734(9) 0.4519(3) 0.7655(7) 0.058(2) Uani 1 1 d . . . . .
H37A H 0.722372 0.434398 0.738902 0.087 Uiso 1 1 calc GR . . . .
H37B H 0.592436 0.439531 0.749944 0.087 Uiso 1 1 calc GR . . . .
H37C H 0.706379 0.448473 0.821532 0.087 Uiso 1 1 calc GR . . . .
C47 C 0.1129(9) 0.6813(4) 0.3260(10) 0.095(4) Uani 1 1 d . . . . .
H47A H 0.061630 0.697991 0.281569 0.142 Uiso 1 1 calc GR . . . .
H47B H 0.118394 0.699186 0.373341 0.142 Uiso 1 1 calc GR . . . .
H47C H 0.079489 0.650337 0.330223 0.142 Uiso 1 1 calc GR . . . .
C62 C 0.8874(11) 0.6938(5) 0.4421(7) 0.090(4) Uani 1 1 d . . . . .
H62A H 0.845162 0.700954 0.480633 0.135 Uiso 1 1 calc GR . . . .
H62B H 0.972453 0.698731 0.464731 0.135 Uiso 1 1 calc GR . . . .
H62C H 0.873023 0.661071 0.425694 0.135 Uiso 1 1 calc GR . . . .
C4S C 1.402(2) 0.750000 0.9780(11) 0.088(5) Uani 1 2 d S T P . .
H4S H 1.484358 0.750001 0.982046 0.106 Uiso 1 2 calc RS T P . .
C5S C 1.0359(17) 0.750000 0.9663(11) 0.099(6) Uani 1 2 d S T P . .
H5SA H 1.007647 0.717654 0.965231 0.148 Uiso 0.5 1 calc R . . C -1
H5SB H 1.024891 0.765977 1.012053 0.148 Uiso 0.5 1 calc R . . C -1
H5SC H 0.990817 0.766369 0.919530 0.148 Uiso 0.5 1 calc R . . C -1
C48 C 0.1847(14) 0.6918(5) 0.1660(7) 0.108(6) Uani 1 1 d . . . . .
H48A H 0.222873 0.713831 0.138811 0.162 Uiso 1 1 calc GR . . . .
H48B H 0.111096 0.705510 0.171643 0.162 Uiso 1 1 calc GR . . . .
H48C H 0.166650 0.662630 0.136290 0.162 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 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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 Al1 100.37(15) . . ?
O1 U1 C5 120.8(2) . . ?
O1 U1 C12 94.8(2) . . ?
O1 U1 C4 131.0(2) . . ?
O1 U1 C13 80.1(2) . . ?
O1 U1 C14 99.0(2) . . ?
O1 U1 C15 127.2(2) . . ?
O1 U1 C1 91.6(2) . . ?
O1 U1 C11 124.2(2) . . ?
O1 U1 C3 105.6(2) . . ?
O1 U1 C2 82.8(2) . . ?
C5 U1 Al1 77.15(17) . . ?
C5 U1 C4 29.5(2) . . ?
C5 U1 C14 135.8(2) . . ?
C5 U1 C15 111.2(2) . . ?
C12 U1 Al1 125.87(18) . . ?
C12 U1 C5 134.9(2) . . ?
C12 U1 C4 106.4(2) . . ?
C12 U1 C14 48.8(2) . . ?
C12 U1 C15 48.8(2) . . ?
C12 U1 C11 29.7(2) . . ?
C12 U1 C3 98.2(2) . . ?
C4 U1 Al1 101.68(17) . . ?
C4 U1 C15 98.9(2) . . ?
C13 U1 Al1 103.47(19) . . ?
C13 U1 C5 158.9(2) . . ?
C13 U1 C12 29.6(2) . . ?
C13 U1 C4 134.6(2) . . ?
C13 U1 C14 29.9(2) . . ?
C13 U1 C15 49.0(2) . . ?
C13 U1 C11 48.8(2) . . ?
C13 U1 C3 126.9(2) . . ?
C14 U1 Al1 77.46(17) . . ?
C14 U1 C4 128.2(2) . . ?
C14 U1 C15 29.3(2) . . ?
C15 U1 Al1 81.99(17) . . ?
C1 U1 Al1 84.85(19) . . ?
C1 U1 C5 29.5(2) . . ?
C1 U1 C12 146.6(3) . . ?
C1 U1 C4 48.1(2) . . ?
C1 U1 C13 169.1(3) . . ?
C1 U1 C14 160.7(3) . . ?
C1 U1 C15 140.7(2) . . ?
C1 U1 C11 135.1(2) . . ?
C1 U1 C3 48.6(2) . . ?
C11 U1 Al1 110.57(19) . . ?
C11 U1 C5 110.8(2) . . ?
C11 U1 C4 87.0(2) . . ?
C11 U1 C14 48.3(2) . . ?
C11 U1 C15 29.2(3) . . ?
C3 U1 Al1 126.09(18) . . ?
C3 U1 C5 49.0(2) . . ?
C3 U1 C4 29.2(2) . . ?
C3 U1 C14 140.6(2) . . ?
C3 U1 C15 115.1(2) . . ?
C3 U1 C11 92.3(2) . . ?
C2 U1 Al1 114.29(19) . . ?
C2 U1 C5 49.0(2) . . ?
C2 U1 C12 119.0(3) . . ?
C2 U1 C4 48.3(2) . . ?
C2 U1 C13 140.7(3) . . ?
C2 U1 C14 167.7(3) . . ?
C2 U1 C15 144.3(2) . . ?
C2 U1 C1 29.7(3) . . ?
C2 U1 C11 120.9(3) . . ?
C2 U1 C3 29.5(2) . . ?
O2 U2 Al2 96.7(3) . . ?
O2 U2 C41 80.82(19) . . ?
O2 U2 C41 80.82(19) . 4_575 ?
O2 U2 C42 100.7(3) . . ?
O2 U2 C42 100.7(3) . 4_575 ?
O2 U2 C44 123.03(19) . . ?
O2 U2 C44 123.03(19) . 4_575 ?
O2 U2 C40 93.67(17) . 4_575 ?
O2 U2 C40 93.67(17) . . ?
O2 U2 C43 128.2(2) . 4_575 ?
O2 U2 C43 128.2(2) . . ?
C41 U2 Al2 108.22(18) 4_575 . ?
C41 U2 Al2 108.22(18) . . ?
C41 U2 C41 140.7(4) 4_575 . ?
C41 U2 C42 29.5(3) 4_575 4_575 ?
C41 U2 C42 124.2(3) . 4_575 ?
C41 U2 C42 29.5(3) . . ?
C41 U2 C42 124.2(3) 4_575 . ?
C41 U2 C44 154.4(3) 4_575 . ?
C41 U2 C44 48.4(2) 4_575 4_575 ?
C41 U2 C44 48.4(2) . . ?
C41 U2 C44 154.4(3) . 4_575 ?
C41 U2 C43 48.3(3) . . ?
C41 U2 C43 130.3(3) . 4_575 ?
C41 U2 C43 48.3(2) 4_575 4_575 ?
C41 U2 C43 130.3(3) 4_575 . ?
C42 U2 Al2 126.6(2) . . ?
C42 U2 Al2 126.6(2) 4_575 . ?
C42 U2 C42 99.0(4) 4_575 . ?
C42 U2 C44 126.7(3) . 4_575 ?
C42 U2 C44 48.2(3) . . ?
C42 U2 C44 48.2(3) 4_575 4_575 ?
C42 U2 C44 126.7(3) 4_575 . ?
C42 U2 C43 100.9(3) . 4_575 ?
C42 U2 C43 29.5(3) 4_575 4_575 ?
C42 U2 C43 100.9(3) 4_575 . ?
C42 U2 C43 29.5(3) . . ?
C44 U2 Al2 80.2(2) . . ?
C44 U2 Al2 80.2(2) 4_575 . ?
C44 U2 C44 112.5(4) . 4_575 ?
C44 U2 C43 106.3(3) . 4_575 ?
C44 U2 C43 28.7(3) . . ?
C44 U2 C43 28.7(3) 4_575 4_575 ?
C44 U2 C43 106.3(3) 4_575 . ?
C40 U2 Al2 80.23(16) . . ?
C40 U2 Al2 80.23(16) 4_575 . ?
C40 U2 C41 170.3(2) . 4_575 ?
C40 U2 C41 29.7(2) . . ?
C40 U2 C41 170.3(2) 4_575 . ?
C40 U2 C41 29.7(2) 4_575 4_575 ?
C40 U2 C42 147.0(2) . 4_575 ?
C40 U2 C42 48.8(2) 4_575 4_575 ?
C40 U2 C42 48.8(2) . . ?
C40 U2 C42 147.0(2) 4_575 . ?
C40 U2 C44 140.0(2) 4_575 . ?
C40 U2 C44 29.4(2) 4_575 4_575 ?
C40 U2 C44 29.4(2) . . ?
C40 U2 C44 140.0(2) . 4_575 ?
C40 U2 C40 159.8(3) 4_575 . ?
C40 U2 C43 134.9(2) . 4_575 ?
C40 U2 C43 48.3(3) 4_575 4_575 ?
C40 U2 C43 48.3(3) . . ?
C40 U2 C43 134.9(2) 4_575 . ?
C43 U2 Al2 106.8(3) . . ?
C43 U2 Al2 106.8(3) 4_575 . ?
C43 U2 C43 88.3(4) . 4_575 ?
C31 Al1 U1 147.5(2) . . ?
C33 Al1 U1 147.6(2) . . ?
C33 Al1 C31 61.9(3) . . ?
C33 Al1 C34 36.6(3) . . ?
C33 Al1 C32 36.9(3) . . ?
C30 Al1 U1 147.4(2) . . ?
C30 Al1 C31 36.9(3) . . ?
C30 Al1 C33 60.9(3) . . ?
C30 Al1 C34 36.4(3) . . ?
C30 Al1 C32 61.2(3) . . ?
C34 Al1 U1 146.9(2) . . ?
C34 Al1 C31 61.8(3) . . ?
C32 Al1 U1 148.2(2) . . ?
C32 Al1 C31 37.2(3) . . ?
C32 Al1 C34 61.4(3) . . ?
C59 Al2 U2 146.6(2) 4_575 . ?
C59 Al2 U2 146.6(2) . . ?
C59 Al2 C59 36.8(5) . 4_575 ?
C59 Al2 C60 61.1(3) 4_575 . ?
C59 Al2 C60 36.7(3) 4_575 4_575 ?
C59 Al2 C60 36.7(3) . . ?
C59 Al2 C60 61.1(3) . 4_575 ?
C59 Al2 C61 60.8(4) . . ?
C59 Al2 C61 60.8(4) 4_575 . ?
C60 Al2 U2 148.2(2) 4_575 . ?
C60 Al2 U2 148.2(2) . . ?
C60 Al2 C60 60.7(4) 4_575 . ?
C61 Al2 U2 149.3(3) . . ?
C61 Al2 C60 36.2(3) . 4_575 ?
C61 Al2 C60 36.2(3) . . ?
C50 O2 U2 177.9(9) . . ?
C21 O1 U1 176.4(5) . . ?
O2 C50 C55 120.2(12) . . ?
O2 C50 C51 120.6(11) . . ?
C51 C50 C55 119.2(10) . . ?
C4 C5 U1 75.8(4) . . ?
C4 C5 C10 123.9(8) . . ?
C1 C5 U1 73.9(4) . . ?
C1 C5 C4 106.2(7) . . ?
C1 C5 C10 128.9(9) . . ?
C10 C5 U1 124.3(5) . . ?
C13 C12 U1 75.2(4) . . ?
C13 C12 C11 108.0(7) . . ?
C13 C12 C17 126.4(8) . . ?
C11 C12 U1 76.2(4) . . ?
C11 C12 C17 125.4(8) . . ?
C17 C12 U1 118.7(6) . . ?
C5 C4 U1 74.7(4) . . ?
C5 C4 C9 124.5(8) . . ?
C3 C4 U1 73.7(4) . . ?
C3 C4 C5 108.8(7) . . ?
C3 C4 C9 126.2(8) . . ?
C9 C4 U1 124.4(5) . . ?
C12 C13 U1 75.2(4) . . ?
C12 C13 C14 107.8(7) . . ?
C12 C13 C18 128.6(9) . . ?
C14 C13 U1 76.6(4) . . ?
C14 C13 C18 123.3(8) . . ?
C18 C13 U1 119.5(5) . . ?
C21 C26 C29 119.8(7) . . ?
C25 C26 C21 119.5(8) . . ?
C25 C26 C29 120.7(8) . . ?
C52 C53 C57 121.9(12) . . ?
C54 C53 C52 117.8(10) . . ?
C54 C53 C57 120.3(11) . . ?
O1 C21 C26 119.7(7) . . ?
O1 C21 C22 120.6(7) . . ?
C26 C21 C22 119.8(7) . . ?
C13 C14 U1 73.6(4) . . ?
C13 C14 C19 125.0(8) . . ?
C15 C14 U1 75.7(4) . . ?
C15 C14 C13 108.0(7) . . ?
C15 C14 C19 126.6(8) . . ?
C19 C14 U1 122.2(5) . . ?
C30 C31 Al1 70.4(4) . . ?
C30 C31 C36 128.8(8) . . ?
C30 C31 C32 105.6(7) . . ?
C36 C31 Al1 125.2(6) . . ?
C32 C31 Al1 70.6(4) . . ?
C32 C31 C36 125.6(7) . . ?
C14 C15 U1 74.9(4) . . ?
C14 C15 C20 127.6(8) . . ?
C11 C15 U1 74.5(4) . . ?
C11 C15 C14 107.6(7) . . ?
C11 C15 C20 124.5(8) . . ?
C20 C15 U1 121.1(5) . . ?
C42 C41 U2 75.4(5) . . ?
C42 C41 C40 107.8(7) . . ?
C42 C41 C46 127.7(9) . . ?
C40 C41 U2 74.6(4) . . ?
C40 C41 C46 124.4(8) . . ?
C46 C41 U2 118.6(6) . . ?
C5 C1 U1 76.6(4) . . ?
C5 C1 C6 124.0(9) . . ?
C6 C1 U1 117.1(6) . . ?
C2 C1 U1 74.8(4) . . ?
C2 C1 C5 109.1(7) . . ?
C2 C1 C6 126.9(9) . . ?
C21 C22 C27 120.7(7) . . ?
C23 C22 C21 118.5(8) . . ?
C23 C22 C27 120.7(8) . . ?
C50 C55 C58 121.5(11) . . ?
C54 C55 C50 118.1(13) . . ?
C54 C55 C58 120.3(12) . . ?
C59 C59 Al2 71.6(3) 4_575 . ?
C59 C59 C60 107.8(5) 4_575 . ?
C59 C59 C62 126.9(8) 4_575 . ?
C60 C59 Al2 72.4(5) . . ?
C60 C59 C62 125.1(10) . . ?
C62 C59 Al2 125.1(6) . . ?
C34 C33 Al1 71.9(5) . . ?
C34 C33 C32 108.4(7) . . ?
C34 C33 C38 127.1(9) . . ?
C32 C33 Al1 71.8(4) . . ?
C32 C33 C38 124.3(9) . . ?
C38 C33 Al1 126.8(6) . . ?
C12 C11 U1 74.1(4) . . ?
C12 C11 C16 123.9(9) . . ?
C15 C11 U1 76.2(4) . . ?
C15 C11 C12 108.7(7) . . ?
C15 C11 C16 126.0(8) . . ?
C16 C11 U1 127.0(6) . . ?
C26 C25 C24 121.5(8) . . ?
C41 C42 U2 75.2(5) . . ?
C41 C42 C43 107.6(8) . . ?
C41 C42 C47 125.0(10) . . ?
C43 C42 U2 76.3(5) . . ?
C43 C42 C47 127.0(10) . . ?
C47 C42 U2 120.6(7) . . ?
C59 C60 Al2 70.9(5) . . ?
C59 C60 C63 127.2(9) . . ?
C61 C60 Al2 71.9(6) . . ?
C61 C60 C59 107.7(8) . . ?
C61 C60 C63 125.1(9) . . ?
C63 C60 Al2 125.2(6) . . ?
C24 C23 C22 122.6(8) . . ?
C31 C30 Al1 72.7(4) . . ?
C31 C30 C35 124.0(8) . . ?
C34 C30 Al1 72.1(5) . . ?
C34 C30 C31 110.0(7) . . ?
C34 C30 C35 125.7(8) . . ?
C35 C30 Al1 126.8(6) . . ?
C50 C51 C56 119.5(11) . . ?
C50 C51 C52 120.7(12) . . ?
C52 C51 C56 119.8(13) . . ?
C53 C52 C51 120.2(12) . . ?
C60 C61 Al2 72.0(6) 4_575 . ?
C60 C61 Al2 72.0(6) . . ?
C60 C61 C60 109.0(11) 4_575 . ?
C60 C61 C64 125.5(5) 4_575 . ?
C60 C61 C64 125.5(5) . . ?
C64 C61 Al2 121.5(11) . . ?
C4 C3 U1 77.0(4) . . ?
C4 C3 C8 126.2(8) . . ?
C2 C3 U1 74.6(4) . . ?
C2 C3 C4 108.0(7) . . ?
C2 C3 C8 125.1(8) . . ?
C8 C3 U1 122.2(6) . . ?
C33 C34 Al1 71.5(5) . . ?
C33 C34 C39 128.1(10) . . ?
C30 C34 Al1 71.4(5) . . ?
C30 C34 C33 107.7(7) . . ?
C30 C34 C39 124.1(10) . . ?
C39 C34 Al1 125.2(6) . . ?
C25 C24 C28 119.9(9) . . ?
C23 C24 C25 118.1(7) . . ?
C23 C24 C28 122.0(9) . . ?
C31 C32 Al1 72.2(4) . . ?
C31 C32 C37 125.3(8) . . ?
C33 C32 Al1 71.4(5) . . ?
C33 C32 C31 108.4(7) . . ?
C33 C32 C37 126.2(8) . . ?
C37 C32 Al1 125.9(6) . . ?
C40 C44 U2 74.4(4) . . ?
C40 C44 C49 125.1(10) . . ?
C49 C44 U2 121.0(5) . . ?
C43 C44 U2 76.4(5) . . ?
C43 C44 C40 109.1(8) . . ?
C43 C44 C49 125.5(10) . . ?
C41 C40 U2 75.7(4) . . ?
C41 C40 C45 123.8(8) . . ?
C44 C40 U2 76.2(5) . . ?
C44 C40 C41 107.3(8) . . ?
C44 C40 C45 128.6(8) . . ?
C45 C40 U2 119.1(5) . . ?
C1 C2 U1 75.5(4) . . ?
C1 C2 C7 126.1(9) . . ?
C3 C2 U1 75.9(4) . . ?
C3 C2 C1 107.9(7) . . ?
C3 C2 C7 125.9(9) . . ?
C7 C2 U1 118.4(6) . . ?
C53 C54 C55 124.0(12) . . ?
C2S C1S C2S 117.4(17) 4_575 . ?
C2S C1S C5S 121.3(9) 4_575 . ?
C2S C1S C5S 121.3(9) . . ?
C42 C43 U2 74.2(5) . . ?
C42 C43 C48 126.8(12) . . ?
C44 C43 U2 74.9(5) . . ?
C44 C43 C42 108.1(8) . . ?
C44 C43 C48 124.3(12) . . ?
C48 C43 U2 124.3(7) . . ?
C4S C3S C2S 121.0(14) . . ?
C3S C2S C1S 120.3(13) . . ?
C3S C4S C3S 120(2) 4_575 . ?
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 Al1 3.232(2) . ?
U1 O1 2.179(5) . ?
U1 C5 2.794(7) . ?
U1 C12 2.761(8) . ?
U1 C4 2.809(7) . ?
U1 C13 2.761(7) . ?
U1 C14 2.800(7) . ?
U1 C15 2.810(7) . ?
U1 C1 2.760(7) . ?
U1 C11 2.789(8) . ?
U1 C3 2.767(7) . ?
U1 C2 2.751(7) . ?
U2 Al2 3.201(3) . ?
U2 O2 2.169(7) . ?
U2 C41 2.780(8) 4_575 ?
U2 C41 2.780(8) . ?
U2 C42 2.783(8) . ?
U2 C42 2.783(8) 4_575 ?
U2 C44 2.790(8) 4_575 ?
U2 C44 2.790(8) . ?
U2 C40 2.767(7) . ?
U2 C40 2.767(7) 4_575 ?
U2 C43 2.809(8) . ?
U2 C43 2.809(8) 4_575 ?
Al1 C31 2.266(7) . ?
Al1 C33 2.240(8) . ?
Al1 C30 2.237(8) . ?
Al1 C34 2.246(9) . ?
Al1 C32 2.246(8) . ?
Al2 C59 2.234(9) 4_575 ?
Al2 C59 2.234(9) . ?
Al2 C60 2.253(9) . ?
Al2 C60 2.253(9) 4_575 ?
Al2 C61 2.252(13) . ?
O2 C50 1.366(12) . ?
O1 C21 1.343(8) . ?
C50 C55 1.399(18) . ?
C50 C51 1.390(19) . ?
C5 C4 1.426(12) . ?
C5 C1 1.413(11) . ?
C5 C10 1.478(11) . ?
C12 C13 1.410(12) . ?
C12 C11 1.422(12) . ?
C12 C17 1.496(12) . ?
C4 C3 1.408(11) . ?
C4 C9 1.510(12) . ?
C13 C14 1.435(12) . ?
C13 C18 1.498(11) . ?
C26 C21 1.400(11) . ?
C26 C25 1.392(10) . ?
C26 C29 1.479(12) . ?
C53 C52 1.384(18) . ?
C53 C57 1.511(15) . ?
C53 C54 1.367(19) . ?
C21 C22 1.420(11) . ?
C14 C15 1.420(11) . ?
C14 C19 1.506(11) . ?
C31 C30 1.426(10) . ?
C31 C36 1.485(12) . ?
C31 C32 1.440(10) . ?
C15 C11 1.413(12) . ?
C15 C20 1.519(12) . ?
C41 C42 1.415(12) . ?
C41 C40 1.422(12) . ?
C41 C46 1.506(12) . ?
C1 C6 1.516(13) . ?
C1 C2 1.412(12) . ?
C22 C23 1.394(11) . ?
C22 C27 1.509(13) . ?
C55 C54 1.376(17) . ?
C55 C58 1.52(2) . ?
C59 C59 1.41(2) 4_575 ?
C59 C60 1.414(12) . ?
C59 C62 1.502(13) . ?
C33 C34 1.409(14) . ?
C33 C32 1.418(11) . ?
C33 C38 1.502(13) . ?
C11 C16 1.521(11) . ?
C25 C24 1.404(13) . ?
C42 C43 1.422(14) . ?
C42 C47 1.504(13) . ?
C60 C61 1.398(11) . ?
C60 C63 1.502(13) . ?
C23 C24 1.376(14) . ?
C56 C51 1.529(19) . ?
C30 C34 1.401(13) . ?
C30 C35 1.510(11) . ?
C51 C52 1.395(16) . ?
C61 C64 1.538(19) . ?
C3 C2 1.403(12) . ?
C3 C8 1.505(12) . ?
C34 C39 1.482(12) . ?
C24 C28 1.518(11) . ?
C32 C37 1.501(10) . ?
C44 C40 1.411(12) . ?
C44 C49 1.538(13) . ?
C44 C43 1.388(15) . ?
C40 C45 1.509(12) . ?
C2 C7 1.496(12) . ?
C1S C2S 1.391(15) 4_575 ?
C1S C2S 1.391(15) . ?
C1S C5S 1.48(3) . ?
C43 C48 1.503(14) . ?
C3S C2S 1.373(19) . ?
C3S C4S 1.346(18) . ?
