#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/68/1516892.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_1516892
loop_
_publ_author_name
'Tsoureas, Nikolaos'
'Castro, Ludovic'
'Kilpatrick, Alexander F. R.'
'Cloke, F. Geoffey N.'
'Maron, Laurent'
_publ_section_title
;
 Controlling selectivity in the reductive activation of CO2by mixed
 sandwich uranium(iii) complexes
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3777
_journal_paper_doi               10.1039/C4SC01401D
_journal_volume                  5
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C53 H86 O3 Si4 U2'
_chemical_formula_sum            'C53 H86 O3 Si4 U2'
_chemical_formula_weight         1359.63
_chemical_name_common            11
_chemical_name_systematic        11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.330(5)
_cell_length_b                   21.460(4)
_cell_length_c                   10.710(2)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5362.1(18)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
;
'HKL Denzo and Scalepack (Minor 1997)'
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            65742
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.425
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.162
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.098
_refine_diff_density_min         -2.390
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6298
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0524
_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)+(0.0607P)²+26.0159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4569
_reflns_number_total             6298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc01401d2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 1516885--1516894.cif.'
_cod_database_code               1516892
#BEGIN Tags that were not found in dictionaries:
_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   0.372
_shelx_estimated_absorpt_t_max   0.837
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'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
C1 C 0.2331(5) 0.2500 0.4821(10) 0.044(3) Uani 1 2 d S T P . .
C2 C 0.0905(3) 0.2827(3) 0.5734(6) 0.0283(15) Uani 1 1 d . . . . .
H2 H 0.1048 0.2988 0.6499 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0751(3) 0.3309(3) 0.4906(7) 0.0346(17) Uani 1 1 d . . . . .
C4 C 0.0439(3) 0.3285(4) 0.3769(7) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.0384 0.3687 0.3419 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0192(3) 0.2819(4) 0.3038(7) 0.044(2) Uani 1 1 d . . . . .
H5 H -0.0031 0.2986 0.2376 0.053 Uiso 1 1 calc R U . . .
C6A C 0.1226(12) 0.4620(11) 0.445(3) 0.059(3) Uani 0.430(16) 1 d . U P A 1
H6A1 H 0.1288 0.5016 0.4889 0.089 Uiso 0.430(16) 1 calc R U P A 1
H6A2 H 0.0969 0.4687 0.3741 0.089 Uiso 0.430(16) 1 calc R U P A 1
H6A3 H 0.1594 0.4457 0.4156 0.089 Uiso 0.430(16) 1 calc R U P A 1
C8A C 0.1512(12) 0.4055(11) 0.685(2) 0.059(3) Uani 0.430(16) 1 d . U P A 1
H8A1 H 0.1371 0.3763 0.7480 0.089 Uiso 0.430(16) 1 calc R U P A 1
H8A2 H 0.1564 0.4468 0.7224 0.089 Uiso 0.430(16) 1 calc R U P A 1
H8A3 H 0.1880 0.3907 0.6521 0.089 Uiso 0.430(16) 1 calc R U P A 1
C6B C 0.1068(10) 0.4602(8) 0.3809(18) 0.059(3) Uani 0.570(16) 1 d . U P A 2
H6B1 H 0.0720 0.4591 0.3296 0.089 Uiso 0.570(16) 1 calc R U P A 2
H6B2 H 0.1386 0.4413 0.3346 0.089 Uiso 0.570(16) 1 calc R U P A 2
H6B3 H 0.1163 0.5035 0.4012 0.089 Uiso 0.570(16) 1 calc R U P A 2
C8B C 0.1595(9) 0.4187(8) 0.6205(18) 0.059(3) Uani 0.570(16) 1 d . U P A 2
H8B1 H 0.1656 0.4623 0.6440 0.089 Uiso 0.570(16) 1 calc R U P A 2
H8B2 H 0.1905 0.4050 0.5653 0.089 Uiso 0.570(16) 1 calc R U P A 2
H8B3 H 0.1591 0.3928 0.6959 0.089 Uiso 0.570(16) 1 calc R U P A 2
C7 C 0.0296(5) 0.4446(5) 0.6168(12) 0.081(4) Uani 1 1 d . . . . .
H7A H 0.0129 0.4139 0.6739 0.121 Uiso 1 1 calc R U . . .
H7B H 0.0014 0.4557 0.5527 0.121 Uiso 1 1 calc R U . . .
H7C H 0.0405 0.4820 0.6637 0.121 Uiso 1 1 calc R U . . .
C15 C 0.3966(3) 0.2171(3) 0.4285(6) 0.0312(15) Uani 1 1 d . . . . .
H15 H 0.3821 0.2010 0.3521 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4121(3) 0.1690(4) 0.5104(8) 0.0423(19) Uani 1 1 d . . . . .
C17 C 0.4436(3) 0.1712(5) 0.6234(8) 0.055(3) Uani 1 1 d . . . . .
H17 H 0.4486 0.1311 0.6594 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4694(3) 0.2188(5) 0.6955(7) 0.061(3) Uani 1 1 d . . . . .
H18 H 0.4926 0.2022 0.7604 0.074 Uiso 1 1 calc R U . . .
C19A C 0.3076(15) 0.0759(17) 0.478(4) 0.080(3) Uani 0.315(12) 1 d . . P B 3
H19A H 0.2873 0.1151 0.4624 0.120 Uiso 0.315(12) 1 calc R U P B 3
H19B H 0.2993 0.0617 0.5634 0.120 Uiso 0.315(12) 1 calc R U P B 3
H19C H 0.2947 0.0443 0.4184 0.120 Uiso 0.315(12) 1 calc R U P B 3
C20A C 0.4307(16) 0.0261(17) 0.483(4) 0.080(3) Uani 0.315(12) 1 d . . P B 3
H20A H 0.4169 -0.0097 0.4355 0.120 Uiso 0.315(12) 1 calc R U P B 3
H20B H 0.4707 0.0193 0.5075 0.120 Uiso 0.315(12) 1 calc R U P B 3
H20C H 0.4280 0.0638 0.4322 0.120 Uiso 0.315(12) 1 calc R U P B 3
C19B C 0.3287(7) 0.0838(8) 0.3859(19) 0.080(3) Uani 0.685(12) 1 d . . P B 4
H19D H 0.2988 0.1029 0.4376 0.120 Uiso 0.685(12) 1 calc R U P B 4
H19E H 0.3194 0.0399 0.3716 0.120 Uiso 0.685(12) 1 calc R U P B 4
H19F H 0.3308 0.1056 0.3055 0.120 Uiso 0.685(12) 1 calc R U P B 4
C20B C 0.4557(7) 0.0567(8) 0.3803(18) 0.080(3) Uani 0.685(12) 1 d . . P B 4
H20D H 0.4896 0.0636 0.4326 0.120 Uiso 0.685(12) 1 calc R U P B 4
H20E H 0.4611 0.0775 0.2996 0.120 Uiso 0.685(12) 1 calc R U P B 4
H20F H 0.4503 0.0119 0.3670 0.120 Uiso 0.685(12) 1 calc R U P B 4
C21 C 0.3923(10) 0.0343(8) 0.606(2) 0.184(10) Uani 1 1 d . . . . .
H21A H 0.3691 0.0722 0.5990 0.276 Uiso 1 1 calc R U . B 3
H21B H 0.4173 0.0377 0.6796 0.276 Uiso 1 1 calc R U . B 3
H21C H 0.3671 -0.0019 0.6158 0.276 Uiso 1 1 calc R U . B 3
O1 O 0.2763(3) 0.2500 0.5522(7) 0.094(5) Uani 1 2 d S T P . .
O2 O 0.2104(2) 0.1991(3) 0.4432(5) 0.0466(14) Uani 1 1 d . . . . .
Si5 Si 0.09326(12) 0.41140(12) 0.5422(4) 0.0713(9) Uani 1 1 d . . . . .
Si7 Si 0.39186(15) 0.08926(13) 0.4591(4) 0.0822(11) Uani 1 1 d . . . . .
U1 U 0.13026(2) 0.2500 0.34893(3) 0.02410(12) Uani 1 2 d S T P . .
U2 U 0.35925(2) 0.2500 0.65228(3) 0.03146(13) Uani 1 2 d S T P . .
C11 C 0.1792(3) 0.1963(5) 0.1452(7) 0.051(2) Uani 1 1 d . . . . .
C10 C 0.2113(5) 0.2500 0.1698(9) 0.049(3) Uani 1 2 d S T P . .
C9 C 0.2750(4) 0.2500 0.2046(10) 0.046(3) Uani 1 2 d S T P . .
H9A H 0.2880 0.2930 0.2174 0.069 Uiso 0.5 1 calc R U P . .
H9B H 0.2972 0.2309 0.1371 0.069 Uiso 0.5 1 calc R U P . .
H9C H 0.2806 0.2261 0.2817 0.069 Uiso 0.5 1 calc R U P . .
C23 C 0.2770(4) 0.2500 0.8288(9) 0.046(3) Uani 1 2 d S T P . .
C24 C 0.3099(4) 0.1980(6) 0.8544(8) 0.064(3) Uani 1 1 d . . . . .
C22 C 0.2151(4) 0.2500 0.7949(10) 0.043(3) Uani 1 2 d S T P . .
H22A H 0.2022 0.2929 0.7814 0.064 Uiso 0.5 1 calc R U P . .
H22B H 0.1928 0.2313 0.8628 0.064 Uiso 0.5 1 calc R U P . .
H22C H 0.2095 0.2258 0.7183 0.064 Uiso 0.5 1 calc R U P . .
C13 C 0.1259(3) 0.2177(6) 0.1034(7) 0.079(5) Uani 1 1 d . . . . .
C12 C 0.2000(6) 0.1308(6) 0.1586(13) 0.104(5) Uani 1 1 d . . . . .
H12A H 0.1693 0.1019 0.1352 0.155 Uiso 1 1 calc R U . . .
H12B H 0.2113 0.1233 0.2454 0.155 Uiso 1 1 calc R U . . .
H12C H 0.2332 0.1243 0.1038 0.155 Uiso 1 1 calc R U . . .
C14 C 0.0812(4) 0.1737(10) 0.0481(12) 0.147(8) Uani 1 1 d . . . . .
H14A H 0.0713 0.1421 0.1118 0.176 Uiso 1 1 calc R U . . .
H14B H 0.0460 0.1980 0.0306 0.176 Uiso 1 1 calc R U . . .
C25 C 0.2898(6) 0.1328(8) 0.8397(13) 0.125(7) Uani 1 1 d . . . . .
H25A H 0.3204 0.1040 0.8642 0.187 Uiso 1 1 calc R U . . .
H25B H 0.2794 0.1253 0.7523 0.187 Uiso 1 1 calc R U . . .
H25C H 0.2562 0.1259 0.8929 0.187 Uiso 1 1 calc R U . . .
C26 C 0.3631(3) 0.2188(9) 0.8967(8) 0.120(11) Uani 1 1 d . . . . .
C27 C 0.4078(4) 0.1760(11) 0.9532(12) 0.189(11) Uani 1 1 d . . . . .
H27A H 0.4413 0.2020 0.9766 0.227 Uiso 1 1 calc R U . . .
H27B H 0.4208 0.1471 0.8869 0.227 Uiso 1 1 calc R U . . .
C28 C 0.3910(8) 0.1356(10) 1.0709(16) 0.156(8) Uani 1 1 d . . . . .
H28A H 0.4242 0.1110 1.0979 0.234 Uiso 1 1 calc R U . . .
H28B H 0.3594 0.1075 1.0489 0.234 Uiso 1 1 calc R U . . .
H28C H 0.3788 0.1631 1.1389 0.234 Uiso 1 1 calc R U . . .
C29 C 0.0988(8) 0.1399(10) -0.0716(15) 0.154(8) Uani 1 1 d . . . . .
H29A H 0.0673 0.1130 -0.0996 0.231 Uiso 1 1 calc R U . . .
H29B H 0.1328 0.1143 -0.0552 0.231 Uiso 1 1 calc R U . . .
H29C H 0.1076 0.1705 -0.1367 0.231 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 '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
O1 C1 O2 121.7(5) . 8_565
O1 C1 O2 121.7(5) . .
O2 C1 O2 116.6(11) 8_565 .
O1 C1 U1 174.1(8) . .
O2 C1 U1 58.6(5) 8_565 .
O2 C1 U1 58.6(5) . .
C2 C2 C3 137.3(4) 8_565 .
C2 C2 U1 74.77(15) 8_565 .
C3 C2 U1 73.5(4) . .
C2 C3 C4 130.1(7) . .
C2 C3 Si5 115.9(6) . .
C4 C3 Si5 113.9(6) . .
C2 C3 U1 75.8(4) . .
C4 C3 U1 74.5(4) . .
Si5 C3 U1 132.1(3) . .
C5 C4 C3 136.0(8) . .
C5 C4 U1 78.1(5) . .
C3 C4 U1 74.3(4) . .
C5 C5 C4 135.8(4) 8_565 .
C5 C5 U1 75.44(19) 8_565 .
C4 C5 U1 71.8(4) . .
C16 C15 C15 137.4(5) . 8_565
C16 C15 U2 73.4(4) . .
C15 C15 U2 74.51(16) 8_565 .
C15 C16 C17 130.1(8) . .
C15 C16 Si7 115.2(6) . .
C17 C16 Si7 114.5(7) . .
C15 C16 U2 75.7(4) . .
C17 C16 U2 74.1(5) . .
Si7 C16 U2 131.6(4) . .
C16 C17 C18 135.4(8) . .
C16 C17 U2 74.4(4) . .
C18 C17 U2 77.8(5) . .
C18 C18 C17 136.2(5) 8_565 .
C18 C18 U2 75.6(2) 8_565 .
C17 C18 U2 71.3(4) . .
C21 C20A Si7 74.5(16) . .
C20A C21 Si7 53.9(15) . .
C1 O1 U2 172.3(7) . .
C1 O2 U1 94.1(6) . .
C6A Si5 C7 110.8(10) . .
C8B Si5 C7 117.9(8) . .
C6A Si5 C3 121.2(10) . .
C8B Si5 C3 114.9(6) . .
C7 Si5 C3 107.8(4) . .
C8B Si5 C6B 102.8(8) . .
C7 Si5 C6B 107.2(7) . .
C3 Si5 C6B 105.0(6) . .
C6A Si5 C8A 103.6(11) . .
C7 Si5 C8A 103.6(9) . .
C3 Si5 C8A 108.3(7) . .
C19B Si7 C20B 118.0(9) . .
C20A Si7 C16 124.7(13) . .
C19B Si7 C16 115.2(6) . .
C20B Si7 C16 106.1(6) . .
C20A Si7 C21 51.6(14) . .
C19B Si7 C21 109.8(9) . .
C20B Si7 C21 97.8(9) . .
C16 Si7 C21 108.2(7) . .
C20A Si7 C19A 114.0(17) . .
C16 Si7 C19A 110.6(10) . .
C21 Si7 C19A 80.6(14) . .
O2 U1 O2 54.4(3) 8_565 .
O2 U1 C3 116.0(2) 8_565 8_565
O2 U1 C3 80.7(2) . 8_565
O2 U1 C3 80.7(2) 8_565 .
O2 U1 C3 116.0(2) . .
C3 U1 C3 82.2(3) 8_565 .
O2 U1 C4 104.9(3) 8_565 .
O2 U1 C4 147.1(2) . .
C3 U1 C4 89.0(2) 8_565 .
C3 U1 C4 31.2(2) . .
O2 U1 C4 147.1(2) 8_565 8_565
O2 U1 C4 104.9(3) . 8_565
C3 U1 C4 31.2(2) 8_565 8_565
C3 U1 C4 89.0(2) . 8_565
C4 U1 C4 79.2(4) . 8_565
O2 U1 C2 76.76(19) 8_565 .
O2 U1 C2 90.64(19) . .
C3 U1 C2 59.1(2) 8_565 .
C3 U1 C2 30.8(2) . .
C4 U1 C2 57.7(2) . .
C4 U1 C2 78.5(2) 8_565 .
O2 U1 C2 90.64(19) 8_565 8_565
O2 U1 C2 76.76(19) . 8_565
C3 U1 C2 30.8(2) 8_565 8_565
C3 U1 C2 59.1(2) . 8_565
C4 U1 C2 78.5(2) . 8_565
C4 U1 C2 57.7(2) 8_565 8_565
C2 U1 C2 30.5(3) . 8_565
O2 U1 C10 75.6(2) 8_565 .
O2 U1 C10 75.6(2) . .
C3 U1 C10 138.71(17) 8_565 .
C3 U1 C10 138.71(17) . .
C4 U1 C10 128.0(2) . .
C4 U1 C10 128.0(2) 8_565 .
C2 U1 C10 152.2(2) . .
C2 U1 C10 152.2(2) 8_565 .
O2 U1 C11 101.8(2) 8_565 .
O2 U1 C11 79.4(2) . .
C3 U1 C11 112.8(3) 8_565 .
C3 U1 C11 160.8(3) . .
C4 U1 C11 133.0(3) . .
C4 U1 C11 98.1(3) 8_565 .
C2 U1 C11 168.4(3) . .
C2 U1 C11 139.2(3) 8_565 .
C10 U1 C11 29.9(2) . .
O2 U1 C11 79.4(2) 8_565 8_565
O2 U1 C11 101.8(2) . 8_565
C3 U1 C11 160.8(3) 8_565 8_565
C3 U1 C11 112.8(3) . 8_565
C4 U1 C11 98.1(3) . 8_565
C4 U1 C11 133.0(3) 8_565 8_565
C2 U1 C11 139.2(3) . 8_565
C2 U1 C11 168.4(3) 8_565 8_565
C10 U1 C11 29.9(2) . 8_565
C11 U1 C11 50.1(5) . 8_565
O2 U1 C5 134.8(2) 8_565 .
O2 U1 C5 159.2(2) . .
C3 U1 C5 78.7(2) 8_565 .
C3 U1 C5 58.2(2) . .
C4 U1 C5 30.1(3) . .
C4 U1 C5 57.0(3) 8_565 .
C2 U1 C5 76.3(2) . .
C2 U1 C5 84.0(2) 8_565 .
C10 U1 C5 122.8(3) . .
C11 U1 C5 111.3(3) . .
C11 U1 C5 98.7(2) 8_565 .
O1 U2 C17 127.0(3) . 8_565
O1 U2 C17 127.0(3) . .
C17 U2 C17 80.6(5) 8_565 .
O1 U2 C16 97.5(2) . .
C17 U2 C16 90.3(3) 8_565 .
C17 U2 C16 31.4(3) . .
O1 U2 C16 97.5(2) . 8_565
C17 U2 C16 31.4(3) 8_565 8_565
C17 U2 C16 90.3(3) . 8_565
C16 U2 C16 83.2(4) . 8_565
O1 U2 C15 81.3(2) . .
C17 U2 C15 79.5(2) 8_565 .
C17 U2 C15 58.1(2) . .
C16 U2 C15 30.9(2) . .
C16 U2 C15 59.8(2) 8_565 .
O1 U2 C15 81.3(2) . 8_565
C17 U2 C15 58.1(2) 8_565 8_565
C17 U2 C15 79.5(2) . 8_565
C16 U2 C15 59.8(2) . 8_565
C16 U2 C15 30.9(2) 8_565 8_565
C15 U2 C15 31.0(3) . 8_565
O1 U2 C23 73.6(3) . .
C17 U2 C23 128.3(2) 8_565 .
C17 U2 C23 128.3(2) . .
C16 U2 C23 138.00(18) . .
C16 U2 C23 138.00(18) 8_565 .
C15 U2 C23 150.5(2) . .
C15 U2 C23 150.5(2) 8_565 .
O1 U2 C24 90.9(3) . 8_565
C17 U2 C24 98.5(3) 8_565 8_565
C17 U2 C24 133.2(3) . 8_565
C16 U2 C24 160.6(3) . 8_565
C16 U2 C24 113.1(3) 8_565 8_565
C15 U2 C24 168.3(3) . 8_565
C15 U2 C24 139.3(3) 8_565 8_565
C23 U2 C24 29.8(2) . 8_565
O1 U2 C24 90.9(3) . .
C17 U2 C24 133.2(3) 8_565 .
C17 U2 C24 98.5(3) . .
C16 U2 C24 113.1(3) . .
C16 U2 C24 160.6(3) 8_565 .
C15 U2 C24 139.3(3) . .
C15 U2 C24 168.3(3) 8_565 .
C23 U2 C24 29.8(2) . .
C24 U2 C24 49.0(5) 8_565 .
O1 U2 C18 156.5(3) . 8_565
C17 U2 C18 30.8(3) 8_565 8_565
C17 U2 C18 57.5(3) . 8_565
C16 U2 C18 79.4(3) . 8_565
C16 U2 C18 59.0(3) 8_565 8_565
C15 U2 C18 84.7(2) . 8_565
C15 U2 C18 77.0(2) 8_565 8_565
C23 U2 C18 124.0(3) . 8_565
C24 U2 C18 99.6(2) 8_565 8_565
C24 U2 C18 111.9(3) . 8_565
O1 U2 C18 156.5(3) . .
C17 U2 C18 57.5(3) 8_565 .
C17 U2 C18 30.8(3) . .
C16 U2 C18 59.0(3) . .
C16 U2 C18 79.4(3) 8_565 .
C15 U2 C18 77.0(2) . .
C15 U2 C18 84.7(2) 8_565 .
C23 U2 C18 124.0(3) . .
C24 U2 C18 111.9(3) 8_565 .
C24 U2 C18 99.6(2) . .
C18 U2 C18 28.8(5) 8_565 .
C10 C11 C13 105.4(10) . .
C10 C11 C12 125.7(9) . .
C13 C11 C12 128.9(10) . .
C10 C11 U1 74.0(5) . .
C13 C11 U1 75.2(5) . .
C12 C11 U1 117.3(7) . .
C11 C10 C11 111.0(11) . 8_565
C11 C10 C9 124.3(6) . .
C11 C10 C9 124.3(6) 8_565 .
C11 C10 U1 76.1(5) . .
C11 C10 U1 76.1(5) 8_565 .
C9 C10 U1 120.5(7) . .
C24 C23 C24 107.7(12) 8_565 .
C24 C23 C22 125.9(6) 8_565 .
C24 C23 C22 125.9(6) . .
C24 C23 U2 75.1(5) 8_565 .
C24 C23 U2 75.1(5) . .
C22 C23 U2 121.3(6) . .
C23 C24 C26 107.4(12) . .
C23 C24 C25 124.3(10) . .
C26 C24 C25 128.2(12) . .
C23 C24 U2 75.1(5) . .
C26 C24 U2 75.4(5) . .
C25 C24 U2 116.2(8) . .
C13 C13 C11 109.1(7) 8_565 .
C13 C13 C14 128.2(9) 8_565 .
C11 C13 C14 122.0(13) . .
C13 C13 U1 75.2(3) 8_565 .
C11 C13 U1 75.0(4) . .
C14 C13 U1 123.9(7) . .
C29 C14 C13 115.8(10) . .
C26 C26 C24 108.7(9) 8_565 .
C26 C26 C27 127.3(11) 8_565 .
C24 C26 C27 123.2(16) . .
C26 C26 U2 75.7(4) 8_565 .
C24 C26 U2 74.6(5) . .
C27 C26 U2 124.0(7) . .
C26 C27 C28 118.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.257(14) .
C1 O2 1.283(8) 8_565
C1 O2 1.283(8) .
C1 U1 2.792(12) .
C2 C2 1.403(14) 8_565
C2 C3 1.409(10) .
C2 U1 2.670(6) .
C3 C4 1.420(11) .
C3 Si5 1.863(8) .
C3 U1 2.640(7) .
C4 C5 1.394(12) .
C4 U1 2.644(7) .
C5 C5 1.369(18) 8_565
C5 U1 2.723(7) .
C6A Si5 1.65(2) .
C8A Si5 2.04(3) .
C6B Si5 2.044(19) .
C8B Si5 1.76(2) .
C7 Si5 1.830(10) .
C15 C16 1.402(10) .
C15 C15 1.413(15) 8_565
C15 U2 2.646(7) .
C16 C17 1.417(12) .
C16 Si7 1.859(9) .
C16 U2 2.617(8) .
C17 C18 1.413(14) .
C17 U2 2.613(8) .
C18 C18 1.34(2) 8_565
C18 U2 2.696(7) .
C19A Si7 2.00(4) .
C20A C21 1.60(4) .
C20A Si7 1.65(4) .
C19B Si7 1.674(18) .
C20B Si7 1.849(16) .
C21 Si7 1.969(18) .
O1 U2 2.212(8) .
O2 U1 2.389(5) .
U1 O2 2.389(5) 8_565
U1 C3 2.640(7) 8_565
U1 C4 2.644(7) 8_565
U1 C2 2.670(6) 8_565
U1 C10 2.693(11) .
U1 C11 2.719(8) .
U1 C11 2.719(8) 8_565
U2 C17 2.613(8) 8_565
U2 C16 2.617(8) 8_565
U2 C15 2.646(7) 8_565
U2 C23 2.693(9) .
U2 C24 2.694(8) 8_565
U2 C24 2.694(8) .
U2 C18 2.695(7) 8_565
C11 C10 1.398(11) .
C11 C13 1.400(13) .
C11 C12 1.494(17) .
C10 C11 1.398(11) 8_565
C10 C9 1.533(15) .
C23 C24 1.383(12) 8_565
C23 C24 1.383(12) .
C23 C22 1.489(14) .
C24 C26 1.394(14) .
C24 C25 1.48(2) .
C13 C13 1.39(3) 8_565
C13 C14 1.527(14) .
C14 C29 1.530(18) .
C26 C26 1.34(4) 8_565
C26 C27 1.516(17) .
C27 C28 1.58(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C2 C3 C4 11.6(11) 8_565 .
U1 C2 C3 C4 55.1(7) . .
C2 C2 C3 Si5 -173.69(19) 8_565 .
U1 C2 C3 Si5 -130.2(4) . .
C2 C2 C3 U1 -43.5(4) 8_565 .
C2 C3 C4 C5 -2.4(14) . .
Si5 C3 C4 C5 -177.3(7) . .
U1 C3 C4 C5 53.1(9) . .
C2 C3 C4 U1 -55.6(7) . .
Si5 C3 C4 U1 129.6(4) . .
C3 C4 C5 C5 -7.7(13) . 8_565
U1 C4 C5 C5 44.2(5) . 8_565
C3 C4 C5 U1 -51.9(8) . .
C15 C15 C16 C17 -11.6(11) 8_565 .
U2 C15 C16 C17 -54.3(8) . .
C15 C15 C16 Si7 172.3(2) 8_565 .
U2 C15 C16 Si7 129.6(5) . .
C15 C15 C16 U2 42.7(5) 8_565 .
C15 C16 C17 C18 1.3(15) . .
Si7 C16 C17 C18 177.5(8) . .
U2 C16 C17 C18 -53.6(9) . .
C15 C16 C17 U2 54.9(7) . .
Si7 C16 C17 U2 -128.9(5) . .
C16 C17 C18 C18 9.5(13) . 8_565
U2 C17 C18 C18 -43.0(5) . 8_565
C16 C17 C18 U2 52.5(9) . .
O1 C1 O2 U1 173.0(9) . .
O2 C1 O2 U1 -8.8(9) 8_565 .
C2 C3 Si5 C6A 135.3(13) . .
C4 C3 Si5 C6A -49.1(14) . .
U1 C3 Si5 C6A 41.2(14) . .
C2 C3 Si5 C8B 38.1(9) . .
C4 C3 Si5 C8B -146.3(8) . .
U1 C3 Si5 C8B -55.9(9) . .
C2 C3 Si5 C7 -95.7(7) . .
C4 C3 Si5 C7 79.9(7) . .
U1 C3 Si5 C7 170.3(6) . .
C2 C3 Si5 C6B 150.3(8) . .
C4 C3 Si5 C6B -34.1(9) . .
U1 C3 Si5 C6B 56.2(8) . .
C2 C3 Si5 C8A 15.9(10) . .
C4 C3 Si5 C8A -168.5(9) . .
U1 C3 Si5 C8A -78.2(9) . .
C21 C20A Si7 C19B -92.4(18) . .
C21 C20A Si7 C20B 166(3) . .
C21 C20A Si7 C16 86.4(17) . .
C21 C20A Si7 C19A -55(2) . .
C15 C16 Si7 C20A 144.0(18) . .
C17 C16 Si7 C20A -32.7(19) . .
U2 C16 Si7 C20A -122.9(18) . .
C15 C16 Si7 C19B -37.2(10) . .
C17 C16 Si7 C19B 146.1(9) . .
U2 C16 Si7 C19B 55.9(10) . .
C15 C16 Si7 C20B 95.4(8) . .
C17 C16 Si7 C20B -81.4(9) . .
U2 C16 Si7 C20B -171.5(7) . .
C15 C16 Si7 C21 -160.5(9) . .
C17 C16 Si7 C21 22.7(9) . .
U2 C16 Si7 C21 -67.4(9) . .
C15 C16 Si7 C19A -73.9(15) . .
C17 C16 Si7 C19A 109.3(15) . .
U2 C16 Si7 C19A 19.2(15) . .
C13 C11 C10 C11 0.4(12) . 8_565
C12 C11 C10 C11 178.7(7) . 8_565
U1 C11 C10 C11 -68.9(8) . 8_565
C13 C11 C10 C9 -173.2(9) . .
C12 C11 C10 C9 5.2(15) . .
U1 C11 C10 C9 117.6(9) . .
C13 C11 C10 U1 69.2(5) . .
C12 C11 C10 U1 -112.4(9) . .
C24 C23 C24 C26 0.4(12) 8_565 .
C22 C23 C24 C26 -172.7(8) . .
U2 C23 C24 C26 69.1(6) . .
C24 C23 C24 C25 179.5(7) 8_565 .
C22 C23 C24 C25 6.4(15) . .
U2 C23 C24 C25 -111.8(10) . .
C24 C23 C24 U2 -68.7(7) 8_565 .
C22 C23 C24 U2 118.2(9) . .
C10 C11 C13 C13 -0.2(7) . 8_565
C12 C11 C13 C13 -178.5(8) . 8_565
U1 C11 C13 C13 68.1(2) . 8_565
C10 C11 C13 C14 170.7(9) . .
C12 C11 C13 C14 -7.6(15) . .
U1 C11 C13 C14 -120.9(9) . .
C10 C11 C13 U1 -68.4(6) . .
C12 C11 C13 U1 113.3(10) . .
C13 C13 C14 C29 106.9(15) 8_565 .
C11 C13 C14 C29 -62(2) . .
U1 C13 C14 C29 -155.1(13) . .
C23 C24 C26 C26 -0.3(7) . 8_565
C25 C24 C26 C26 -179.3(9) . 8_565
U2 C24 C26 C26 68.6(3) . 8_565
C23 C24 C26 C27 170.2(9) . .
C25 C24 C26 C27 -8.8(16) . .
U2 C24 C26 C27 -120.9(10) . .
C23 C24 C26 U2 -68.9(6) . .
C25 C24 C26 U2 112.0(11) . .
C26 C26 C27 C28 111.8(16) 8_565 .
C24 C26 C27 C28 -57(2) . .
U2 C26 C27 C28 -150.3(14) . .
