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#$Date: 2024-05-05 03:38:09 +0300 (Sun, 05 May 2024) $
#$Revision: 291498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132780.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_7132780
loop_
_publ_author_name
'Lin, Nathan J.'
'Zeller, Matthias'
'Bart, Suzanne C.'
_publ_section_title
;
 Solution and solid-state characterization of rare silyluranium(III)
 complexes.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3954
_journal_page_last               3957
_journal_paper_doi               10.1039/d4cc00655k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C20 H58 I2 O3 Si8 U, C16 H40 K O8'
_chemical_formula_sum            'C36 H98 I2 K O11 Si8 U'
_chemical_formula_weight         1462.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-15 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.785(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8717(5)
_cell_length_b                   15.8095(5)
_cell_length_c                   28.9025(9)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4090
_cell_measurement_theta_min      2.6315
_cell_volume                     6599.7(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex4 v2021.4-0 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1275(Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            127091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.247
_diffrn_reflns_theta_min         1.766
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             2924
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         25260
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0510
_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)+(0.0445P)²+5.5493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12924
_reflns_number_total             25260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00655k2.cif
_cod_data_source_block           NL_3_99_UI3_t2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7132779--7132781.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7132780
_shelx_shelxl_version_number     2018/3
_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   0.839
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.500000 0.79035(2) 0.250000 0.03246(6) Uani 1 2 d S T P . .
U2 U 1.000000 0.84928(2) 0.750000 0.03107(6) Uani 1 2 d S T P . .
I1 I 0.40327(3) 0.82589(3) 0.33215(2) 0.05697(11) Uani 1 1 d . . . . .
I2 I 0.91676(2) 0.87997(2) 0.83844(2) 0.04590(9) Uani 1 1 d . . . . .
K1 K 0.23843(7) 0.78379(7) 0.49260(4) 0.0415(2) Uani 1 1 d . . . . .
Si1 Si 0.60872(8) 0.58935(8) 0.27218(5) 0.0308(3) Uani 1 1 d . . . . .
Si2 Si 0.67295(8) 0.70508(8) 0.31668(5) 0.0329(3) Uani 1 1 d . . . . .
Si3 Si 0.66587(10) 0.67833(10) 0.39552(5) 0.0448(3) Uani 1 1 d . . . . .
Si4 Si 0.82949(9) 0.70350(9) 0.31642(5) 0.0422(3) Uani 1 1 d . . . . .
Si5 Si 0.89048(8) 0.64981(8) 0.72868(4) 0.0302(3) Uani 1 1 d . . . . .
Si6 Si 0.82423(8) 0.76514(9) 0.68359(4) 0.0331(3) Uani 1 1 d . . . . .
Si7 Si 0.66973(9) 0.76622(10) 0.68845(5) 0.0439(3) Uani 1 1 d . . . . .
Si8 Si 0.82032(10) 0.73057(10) 0.60419(5) 0.0418(3) Uani 1 1 d . . . . .
O1 O 0.500000 0.6267(3) 0.250000 0.0332(10) Uani 1 2 d S T P . .
O3 O 1.000000 0.6894(3) 0.750000 0.0281(9) Uani 1 2 d S T P B .
O5 O 0.4120(3) 0.8679(3) 0.50088(16) 0.0666(12) Uani 1 1 d D . . . .
O6 O 0.2878(3) 0.9264(3) 0.55436(15) 0.0613(11) Uani 1 1 d . . . . .
O7 O 0.2197(3) 0.6681(3) 0.41781(14) 0.0558(10) Uani 1 1 d . . . . .
O8 O 0.3738(3) 0.6497(3) 0.49407(16) 0.0613(11) Uani 1 1 d . . . . .
O9 O 0.1055(3) 0.6659(3) 0.51008(15) 0.0587(10) Uani 1 1 d . . . . .
O10 O 0.2644(3) 0.7068(3) 0.58018(13) 0.0623(11) Uani 1 1 d . . . . .
O11 O 0.1946(2) 0.9289(3) 0.43234(13) 0.0547(10) Uani 1 1 d D . . . .
O12 O 0.0538(3) 0.8520(2) 0.46477(15) 0.0578(10) Uani 1 1 d D . . . .
C1 C 0.6564(3) 0.5693(3) 0.21923(18) 0.0415(11) Uani 1 1 d . . . . .
H1A H 0.615878 0.529918 0.197672 0.062 Uiso 1 1 calc R U . . .
H1B H 0.718476 0.544669 0.229539 0.062 Uiso 1 1 calc R U . . .
H1C H 0.660105 0.622726 0.202584 0.062 Uiso 1 1 calc R U . . .
C2 C 0.6005(3) 0.4840(3) 0.30088(19) 0.0415(11) Uani 1 1 d . . . . .
H2A H 0.570283 0.443212 0.276553 0.062 Uiso 1 1 calc R U . . .
H2B H 0.564072 0.489829 0.324843 0.062 Uiso 1 1 calc R U . . .
H2C H 0.662790 0.463845 0.316205 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5539(4) 0.6272(4) 0.4011(2) 0.0620(16) Uani 1 1 d . . . . .
H3A H 0.501400 0.660565 0.383347 0.093 Uiso 1 1 calc R U . . .
H3B H 0.552125 0.624974 0.434780 0.093 Uiso 1 1 calc R U . . .
H3C H 0.550245 0.569731 0.388162 0.093 Uiso 1 1 calc R U . . .
C4 C 0.6750(5) 0.7816(4) 0.4288(2) 0.0653(17) Uani 1 1 d . . . . .
H4A H 0.735408 0.807394 0.430016 0.098 Uiso 1 1 calc R U . . .
H4B H 0.668543 0.771222 0.461288 0.098 Uiso 1 1 calc R U . . .
H4C H 0.625756 0.819796 0.412422 0.098 Uiso 1 1 calc R U . . .
C5 C 0.7610(5) 0.6086(5) 0.4302(2) 0.085(2) Uani 1 1 d . . . . .
H5A H 0.764541 0.556880 0.412016 0.128 Uiso 1 1 calc R U . . .
H5B H 0.747844 0.593901 0.460823 0.128 Uiso 1 1 calc R U . . .
H5C H 0.820163 0.638825 0.435691 0.128 Uiso 1 1 calc R U . . .
C6 C 0.8900(4) 0.7915(4) 0.3555(2) 0.0644(17) Uani 1 1 d . . . . .
H6A H 0.953303 0.797282 0.351472 0.097 Uiso 1 1 calc R U . . .
H6B H 0.891881 0.778522 0.388867 0.097 Uiso 1 1 calc R U . . .
H6C H 0.856337 0.844597 0.346509 0.097 Uiso 1 1 calc R U . . .
C7 C 0.8931(4) 0.6032(4) 0.3372(2) 0.0586(16) Uani 1 1 d . . . . .
H7A H 0.864756 0.556386 0.316582 0.088 Uiso 1 1 calc R U . . .
H7B H 0.889941 0.591485 0.370057 0.088 Uiso 1 1 calc R U . . .
H7C H 0.958029 0.609139 0.335803 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8479(4) 0.7226(4) 0.2553(2) 0.0644(17) Uani 1 1 d . . . . .
H8A H 0.829564 0.672197 0.235628 0.097 Uiso 1 1 calc R U . . .
H8B H 0.913507 0.734680 0.257669 0.097 Uiso 1 1 calc R U . . .
H8C H 0.810408 0.770947 0.240800 0.097 Uiso 1 1 calc R U . . .
C11 C 0.8978(3) 0.5445(3) 0.70045(18) 0.0428(12) Uani 1 1 d . . . . .
H11A H 0.835995 0.527197 0.682575 0.064 Uiso 1 1 calc R U . . .
H11B H 0.922137 0.502531 0.725241 0.064 Uiso 1 1 calc R U . . .
H11C H 0.939171 0.548450 0.678724 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8449(3) 0.6309(3) 0.78316(18) 0.0420(11) Uani 1 1 d . . . . .
H12A H 0.782246 0.607369 0.773628 0.063 Uiso 1 1 calc R U . . .
H12B H 0.843302 0.684498 0.799954 0.063 Uiso 1 1 calc R U . . .
H12C H 0.885468 0.590901 0.804282 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6574(4) 0.7946(5) 0.7501(2) 0.0702(19) Uani 1 1 d . . . . .
H13A H 0.683314 0.851026 0.758613 0.105 Uiso 1 1 calc R U . . .
H13B H 0.690868 0.753106 0.773059 0.105 Uiso 1 1 calc R U . . .
H13C H 0.591784 0.794275 0.750566 0.105 Uiso 1 1 calc R U . . .
C14 C 0.6049(4) 0.6646(4) 0.6738(3) 0.0724(19) Uani 1 1 d . . . . .
H14A H 0.541240 0.672042 0.677038 0.109 Uiso 1 1 calc R U . . .
H14B H 0.635418 0.620279 0.695599 0.109 Uiso 1 1 calc R U . . .
H14C H 0.603884 0.648360 0.640923 0.109 Uiso 1 1 calc R U . . .
C15 C 0.6042(4) 0.8490(4) 0.6469(2) 0.0632(17) Uani 1 1 d . . . . .
H15A H 0.607198 0.835846 0.614161 0.095 Uiso 1 1 calc R U . . .
H15B H 0.631927 0.904604 0.655905 0.095 Uiso 1 1 calc R U . . .
H15C H 0.539419 0.849487 0.649013 0.095 Uiso 1 1 calc R U . . .
C16 C 0.7223(5) 0.6578(5) 0.5753(2) 0.0691(19) Uani 1 1 d . . . . .
H16A H 0.724795 0.646907 0.542216 0.104 Uiso 1 1 calc R U . . .
H16B H 0.663014 0.684462 0.575759 0.104 Uiso 1 1 calc R U . . .
H16C H 0.728099 0.604235 0.592804 0.104 Uiso 1 1 calc R U . . .
C17 C 0.8065(5) 0.8291(4) 0.56711(19) 0.0632(17) Uani 1 1 d . . . . .
H17A H 0.807791 0.814578 0.534321 0.095 Uiso 1 1 calc R U . . .
H17B H 0.857173 0.868279 0.580301 0.095 Uiso 1 1 calc R U . . .
H17C H 0.747196 0.855996 0.567335 0.095 Uiso 1 1 calc R U . . .
C18 C 0.9301(4) 0.6775(4) 0.5967(2) 0.0631(16) Uani 1 1 d . . . . .
H18A H 0.932870 0.619701 0.609298 0.095 Uiso 1 1 calc R U . . .
H18B H 0.983915 0.709512 0.614221 0.095 Uiso 1 1 calc R U . . .
H18C H 0.930197 0.675724 0.562873 0.095 Uiso 1 1 calc R U . . .
C21 C 0.4886(4) 0.8276(5) 0.4895(3) 0.077(2) Uani 1 1 d D . . . .
H21A H 0.468016 0.796568 0.459428 0.115 Uiso 1 1 calc R U . . .
H21B H 0.516563 0.788006 0.514931 0.115 Uiso 1 1 calc R U . . .
H21C H 0.534494 0.870169 0.486055 0.115 Uiso 1 1 calc R U . . .
C22 C 0.4363(4) 0.9286(5) 0.5377(2) 0.0725(19) Uani 1 1 d D . . . .
H22A H 0.484566 0.966662 0.531029 0.087 Uiso 1 1 calc R U . . .
H22B H 0.462112 0.899637 0.568332 0.087 Uiso 1 1 calc R U . . .
C23 C 0.3555(5) 0.9784(5) 0.5414(3) 0.080(2) Uani 1 1 d . . . . .
H23A H 0.374760 1.023327 0.565568 0.096 Uiso 1 1 calc R U . . .
H23B H 0.328500 1.005886 0.510413 0.096 Uiso 1 1 calc R U . . .
C24 C 0.2093(5) 0.9709(5) 0.5599(3) 0.083(2) Uani 1 1 d . . . . .
H24A H 0.174669 0.991707 0.528772 0.125 Uiso 1 1 calc R U . . .
H24B H 0.228644 1.018911 0.581400 0.125 Uiso 1 1 calc R U . . .
H24C H 0.169746 0.933186 0.573281 0.125 Uiso 1 1 calc R U . . .
C25 C 0.4274(5) 0.6183(5) 0.5384(3) 0.088(2) Uani 1 1 d . . . . .
H25A H 0.391352 0.575951 0.551032 0.133 Uiso 1 1 calc R U . . .
H25B H 0.443368 0.665068 0.561144 0.133 Uiso 1 1 calc R U . . .
H25C H 0.484232 0.592234 0.533572 0.133 Uiso 1 1 calc R U . . .
C26 C 0.3431(5) 0.5853(4) 0.4613(3) 0.0719(19) Uani 1 1 d . . . . .
H26A H 0.298079 0.549366 0.472482 0.086 Uiso 1 1 calc R U . . .
H26B H 0.396191 0.549435 0.458584 0.086 Uiso 1 1 calc R U . . .
C27 C 0.2989(4) 0.6213(5) 0.4141(2) 0.0674(18) Uani 1 1 d . . . . .
H27A H 0.343074 0.658704 0.403132 0.081 Uiso 1 1 calc R U . . .
H27B H 0.280608 0.575243 0.390493 0.081 Uiso 1 1 calc R U . . .
C28 C 0.1681(5) 0.6951(5) 0.3728(2) 0.075(2) Uani 1 1 d . . . . .
H28A H 0.205724 0.733826 0.358731 0.112 Uiso 1 1 calc R U . . .
H28B H 0.112091 0.724321 0.376395 0.112 Uiso 1 1 calc R U . . .
H28C H 0.150770 0.645927 0.351923 0.112 Uiso 1 1 calc R U . . .
C29 C 0.2575(5) 0.9407(5) 0.4029(2) 0.075(2) Uani 1 1 d D . . . .
H29A H 0.246322 0.897706 0.377713 0.113 Uiso 1 1 calc R U . . .
H29B H 0.321137 0.935511 0.422105 0.113 Uiso 1 1 calc R U . . .
H29C H 0.248555 0.997103 0.388403 0.113 Uiso 1 1 calc R U . . .
C30 C 0.1018(4) 0.9332(4) 0.4056(2) 0.0565(15) Uani 1 1 d D . . . .
H30A H 0.088475 0.885440 0.382784 0.068 Uiso 1 1 calc R U . . .
H30B H 0.091359 0.986675 0.387273 0.068 Uiso 1 1 calc R U . . .
C31 C 0.0394(4) 0.9290(3) 0.4392(2) 0.0528(14) Uani 1 1 d D . . . .
H31A H 0.052376 0.977214 0.461649 0.063 Uiso 1 1 calc R U . . .
H31B H -0.026018 0.932928 0.421082 0.063 Uiso 1 1 calc R U . . .
C32 C -0.0098(4) 0.8425(4) 0.4950(2) 0.0651(17) Uani 1 1 d D . . . .
H32A H -0.073486 0.847114 0.475791 0.098 Uiso 1 1 calc R U . . .
H32B H 0.001656 0.887052 0.519334 0.098 Uiso 1 1 calc R U . . .
H32C H -0.000836 0.787046 0.510548 0.098 Uiso 1 1 calc R U . . .
C33 C 0.0498(5) 0.6228(5) 0.4694(3) 0.079(2) Uani 1 1 d . . . . .
H33A H 0.027892 0.663438 0.443572 0.118 Uiso 1 1 calc R U . . .
H33B H -0.003445 0.596430 0.478164 0.118 Uiso 1 1 calc R U . . .
H33C H 0.087009 0.579052 0.458721 0.118 Uiso 1 1 calc R U . . .
C34 C 0.1431(5) 0.6112(4) 0.5473(2) 0.0667(18) Uani 1 1 d . . . . .
H34A H 0.188409 0.573231 0.537719 0.080 Uiso 1 1 calc R U . . .
H34B H 0.093473 0.575945 0.554800 0.080 Uiso 1 1 calc R U . . .
C35 C 0.1901(5) 0.6605(4) 0.5904(2) 0.0663(18) Uani 1 1 d . . . . .
H35A H 0.145391 0.699766 0.599570 0.080 Uiso 1 1 calc R U . . .
H35B H 0.213638 0.621566 0.617396 0.080 Uiso 1 1 calc R U . . .
C36 C 0.3167(5) 0.7470(5) 0.6214(2) 0.079(2) Uani 1 1 d . . . . .
H36A H 0.365363 0.781375 0.613130 0.118 Uiso 1 1 calc R U . . .
H36B H 0.344945 0.704126 0.644924 0.118 Uiso 1 1 calc R U . . .
H36C H 0.276091 0.783386 0.634963 0.118 Uiso 1 1 calc R U . . .
C9A C 0.6616(11) 0.9461(10) 0.3151(6) 0.081(3) Uani 0.5 1 d D U P A -1
H9A H 0.706337 0.959837 0.296278 0.122 Uiso 0.5 1 calc R U P A -1
H9B H 0.683561 0.897054 0.335401 0.122 Uiso 0.5 1 calc R U P A -1
H9C H 0.654784 0.994625 0.335124 0.122 Uiso 0.5 1 calc R U P A -1
O2A O 0.5777(16) 0.9276(11) 0.2852(8) 0.056(3) Uani 0.5 1 d D U P A -1
C10A C 0.5201(13) 1.0011(9) 0.2837(5) 0.067(4) Uani 0.5 1 d D U P A -1
H10A H 0.558476 1.051436 0.295350 0.080 Uiso 0.5 1 calc R U P A -1
H10B H 0.475772 0.992601 0.303983 0.080 Uiso 0.5 1 calc R U P A -1
C10B C 0.4701(14) 1.0126(9) 0.2333(5) 0.068(4) Uani 0.5 1 d D U P A -1
H10C H 0.428879 1.062466 0.230327 0.082 Uiso 0.5 1 calc R U P A -1
H10D H 0.514985 1.022467 0.213489 0.082 Uiso 0.5 1 calc R U P A -1
O2B O 0.4160(17) 0.9379(12) 0.2169(9) 0.063(4) Uani 0.5 1 d D U P A -1
C9B C 0.3637(12) 0.9403(10) 0.1687(6) 0.081(3) Uani 0.5 1 d D U P A -1
H9D H 0.404154 0.956534 0.147929 0.122 Uiso 0.5 1 calc R U P A -1
H9E H 0.313624 0.981773 0.165614 0.122 Uiso 0.5 1 calc R U P A -1
H9F H 0.337286 0.884290 0.159419 0.122 Uiso 0.5 1 calc R U P A -1
O4 O 0.9050(7) 0.9897(6) 0.7295(3) 0.0574(19) Uani 0.743(13) 1 d D U P B 1
C19 C 0.9507(4) 1.0647(5) 0.7515(4) 0.071(3) Uani 0.743(13) 1 d D U P B 1
H19A H 0.947577 1.066739 0.785329 0.086 Uiso 0.743(13) 1 calc R U P B 1
H19B H 0.919004 1.115399 0.735286 0.086 Uiso 0.743(13) 1 calc R U P B 1
C20 C 0.8078(8) 0.9918(9) 0.7270(4) 0.070(3) Uani 0.743(13) 1 d D U P B 1
H20A H 0.780684 1.042631 0.709705 0.104 Uiso 0.743(13) 1 calc R U P B 1
H20B H 0.797817 0.992965 0.759287 0.104 Uiso 0.743(13) 1 calc R U P B 1
H20C H 0.778283 0.941440 0.710242 0.104 Uiso 0.743(13) 1 calc R U P B 1
O4B O 0.918(2) 0.9903(17) 0.7178(11) 0.063(4) Uani 0.257(13) 1 d D U P B 2
C19B C 0.9744(19) 1.0646(15) 0.7246(4) 0.065(4) Uani 0.257(13) 1 d D U P B 2
H19C H 0.935594 1.115983 0.717144 0.078 Uiso 0.257(13) 1 calc R U P B 2
H19D H 1.018226 1.063269 0.703606 0.078 Uiso 0.257(13) 1 calc R U P B 2
C20B C 0.825(2) 1.010(2) 0.7169(15) 0.070(6) Uani 0.257(13) 1 d D U P B 2
H20D H 0.796326 1.039334 0.687152 0.106 Uiso 0.257(13) 1 calc R U P B 2
H20E H 0.822670 1.046745 0.744012 0.106 Uiso 0.257(13) 1 calc R U P B 2
H20F H 0.790451 0.957790 0.719108 0.106 Uiso 0.257(13) 1 calc R U P B 2
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O2A U1 O1 148.2(4) . . ?
O2A U1 O2B 62.3(2) . . ?
O1 U1 O2B 149.4(4) . . ?
O2A U1 I1 84.4(7) . 2_655 ?
O1 U1 I1 100.422(10) . 2_655 ?
O2B U1 I1 80.4(7) . 2_655 ?
O2A U1 I1 77.9(7) . . ?
O1 U1 I1 100.421(10) . . ?
O2B U1 I1 81.7(7) . . ?
I1 U1 I1 159.157(19) 2_655 . ?
O2A U1 Si2 147.1(4) . 2_655 ?
O1 U1 Si2 64.47(2) . 2_655 ?
O2B U1 Si2 84.9(4) . 2_655 ?
I1 U1 Si2 93.99(3) 2_655 2_655 ?
I1 U1 Si2 94.95(3) . 2_655 ?
O2A U1 Si2 83.9(4) . . ?
O1 U1 Si2 64.47(2) . . ?
O2B U1 Si2 146.1(4) . . ?
I1 U1 Si2 94.95(3) 2_655 . ?
I1 U1 Si2 93.99(3) . . ?
Si2 U1 Si2 128.94(5) 2_655 . ?
O3 U2 O4B 148.8(7) . . ?
O3 U2 O4B 148.8(7) . 2_756 ?
O4B U2 O4B 62.4(13) . 2_756 ?
O3 U2 O4 147.8(2) . 2_756 ?
O3 U2 O4 147.8(2) . . ?
O4 U2 O4 64.3(4) 2_756 . ?
O3 U2 I2 98.911(8) . . ?
O4B U2 I2 85.2(6) . . ?
O4B U2 I2 79.6(6) 2_756 . ?
O4 U2 I2 88.88(19) 2_756 . ?
O4 U2 I2 75.95(19) . . ?
O3 U2 I2 98.912(8) . 2_756 ?
O4 U2 I2 75.95(19) 2_756 2_756 ?
O4 U2 I2 88.88(19) . 2_756 ?
I2 U2 I2 162.177(16) . 2_756 ?
O3 U2 Si6 64.98(2) . 2_756 ?
O4 U2 Si6 84.0(2) 2_756 2_756 ?
O4 U2 Si6 145.2(2) . 2_756 ?
I2 U2 Si6 90.01(2) . 2_756 ?
I2 U2 Si6 97.52(2) 2_756 2_756 ?
O3 U2 Si6 64.98(2) . . ?
O4B U2 Si6 83.8(7) . . ?
O4B U2 Si6 146.2(6) 2_756 . ?
O4 U2 Si6 145.2(2) 2_756 . ?
O4 U2 Si6 84.0(2) . . ?
I2 U2 Si6 97.52(2) . . ?
I2 U2 Si6 90.01(2) 2_756 . ?
Si6 U2 Si6 129.96(5) 2_756 . ?
O10 K1 O7 112.86(14) . . ?
O10 K1 O9 59.90(13) . . ?
O7 K1 O9 76.32(12) . . ?
O10 K1 O11 151.23(13) . . ?
O7 K1 O11 95.02(12) . . ?
O9 K1 O11 124.43(12) . . ?
O10 K1 O6 79.38(13) . . ?
O7 K1 O6 164.15(12) . . ?
O9 K1 O6 119.39(12) . . ?
O11 K1 O6 74.65(12) . . ?
O10 K1 O5 101.68(14) . . ?
O7 K1 O5 106.88(12) . . ?
O9 K1 O5 159.92(13) . . ?
O11 K1 O5 75.46(12) . . ?
O6 K1 O5 59.30(12) . . ?
O10 K1 O12 109.74(12) . . ?
O7 K1 O12 96.67(12) . . ?
O9 K1 O12 68.82(12) . . ?
O11 K1 O12 57.70(11) . . ?
O6 K1 O12 88.00(12) . . ?
O5 K1 O12 129.06(12) . . ?
O10 K1 O8 73.75(12) . . ?
O7 K1 O8 58.46(12) . . ?
O9 K1 O8 91.59(13) . . ?
O11 K1 O8 130.42(12) . . ?
O6 K1 O8 119.34(13) . . ?
O5 K1 O8 74.38(12) . . ?
O12 K1 O8 152.23(13) . . ?
O1 Si1 C1 105.33(17) . . ?
O1 Si1 C2 108.6(2) . . ?
C1 Si1 C2 106.8(2) . . ?
O1 Si1 Si2 99.51(14) . . ?
C1 Si1 Si2 113.89(17) . . ?
C2 Si1 Si2 121.26(18) . . ?
Si1 Si2 Si4 105.71(7) . . ?
Si1 Si2 Si3 106.87(7) . . ?
Si4 Si2 Si3 106.11(7) . . ?
Si1 Si2 U1 80.09(5) . . ?
Si4 Si2 U1 132.70(6) . . ?
Si3 Si2 U1 117.12(6) . . ?
C5 Si3 C4 106.4(3) . . ?
C5 Si3 C3 105.7(3) . . ?
C4 Si3 C3 106.5(3) . . ?
C5 Si3 Si2 114.9(2) . . ?
C4 Si3 Si2 109.0(2) . . ?
C3 Si3 Si2 113.9(2) . . ?
C7 Si4 C8 105.2(3) . . ?
C7 Si4 C6 107.5(3) . . ?
C8 Si4 C6 106.8(3) . . ?
C7 Si4 Si2 115.9(2) . . ?
C8 Si4 Si2 111.83(19) . . ?
C6 Si4 Si2 109.0(2) . . ?
O3 Si5 C11 109.4(2) . . ?
O3 Si5 C12 104.94(16) . . ?
C11 Si5 C12 107.1(2) . . ?
O3 Si5 Si6 98.91(13) . . ?
C11 Si5 Si6 121.08(18) . . ?
C12 Si5 Si6 113.95(17) . . ?
Si5 Si6 Si7 105.32(7) . . ?
Si5 Si6 Si8 105.94(7) . . ?
Si7 Si6 Si8 105.37(7) . . ?
Si5 Si6 U2 79.03(4) . . ?
Si7 Si6 U2 130.29(6) . . ?
Si8 Si6 U2 121.24(6) . . ?
C14 Si7 C15 106.9(3) . . ?
C14 Si7 C13 104.9(3) . . ?
C15 Si7 C13 106.6(3) . . ?
C14 Si7 Si6 116.2(2) . . ?
C15 Si7 Si6 109.5(2) . . ?
C13 Si7 Si6 112.1(2) . . ?
C17 Si8 C16 106.6(3) . . ?
C17 Si8 C18 106.5(3) . . ?
C16 Si8 C18 106.0(3) . . ?
C17 Si8 Si6 109.8(2) . . ?
C16 Si8 Si6 114.3(2) . . ?
C18 Si8 Si6 113.2(2) . . ?
Si1 O1 Si1 139.3(3) . 2_655 ?
Si1 O1 U1 110.36(15) . . ?
Si1 O1 U1 110.36(15) 2_655 . ?
Si5 O3 Si5 137.3(3) 2_756 . ?
Si5 O3 U2 111.37(13) 2_756 . ?
Si5 O3 U2 111.37(13) . . ?
C21 O5 C22 114.0(5) . . ?
C21 O5 K1 122.2(4) . . ?
C22 O5 K1 116.2(3) . . ?
C24 O6 C23 113.7(5) . . ?
C24 O6 K1 111.6(4) . . ?
C23 O6 K1 112.6(3) . . ?
C28 O7 C27 111.5(5) . . ?
C28 O7 K1 116.6(4) . . ?
C27 O7 K1 118.0(3) . . ?
C26 O8 C25 112.3(5) . . ?
C26 O8 K1 114.1(4) . . ?
C25 O8 K1 120.1(4) . . ?
C34 O9 C33 112.6(5) . . ?
C34 O9 K1 112.1(4) . . ?
C33 O9 K1 117.0(4) . . ?
C36 O10 C35 110.9(5) . . ?
C36 O10 K1 120.5(4) . . ?
C35 O10 K1 118.4(3) . . ?
C30 O11 C29 111.2(4) . . ?
C30 O11 K1 115.0(3) . . ?
C29 O11 K1 112.6(4) . . ?
C31 O12 C32 111.5(4) . . ?
C31 O12 K1 119.0(3) . . ?
C32 O12 K1 120.8(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si3 C3 H3A 109.5 . . ?
Si3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si7 C13 H13A 109.5 . . ?
Si7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si7 C14 H14A 109.5 . . ?
Si7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si7 C15 H15A 109.5 . . ?
Si7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si8 C16 H16A 109.5 . . ?
Si8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si8 C17 H17A 109.5 . . ?
Si8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si8 C18 H18A 109.5 . . ?
Si8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 C23 110.7(5) . . ?
O5 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O6 C23 C22 110.8(6) . . ?
O6 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O8 C26 C27 110.4(6) . . ?
O8 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
O8 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
O7 C27 C26 109.0(5) . . ?
O7 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
O7 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O7 C28 H28A 109.5 . . ?
O7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C29 H29A 109.5 . . ?
O11 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O11 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O11 C30 C31 108.6(4) . . ?
O11 C30 H30A 110.0 . . ?
C31 C30 H30A 110.0 . . ?
O11 C30 H30B 110.0 . . ?
C31 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
O12 C31 C30 109.7(4) . . ?
O12 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
O12 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O9 C34 C35 110.1(5) . . ?
O9 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
O9 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.2 . . ?
O10 C35 C34 109.2(5) . . ?
O10 C35 H35A 109.8 . . ?
C34 C35 H35A 109.8 . . ?
O10 C35 H35B 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O10 C36 H36A 109.5 . . ?
O10 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O10 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2A C9A H9A 109.5 . . ?
O2A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
O2A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C9A O2A C10A 107.0(14) . . ?
C9A O2A U1 133.6(12) . . ?
C10A O2A U1 117.8(11) . . ?
O2A C10A C10B 106.5(14) . . ?
O2A C10A H10A 110.4 . . ?
C10B C10A H10A 110.4 . . ?
O2A C10A H10B 110.4 . . ?
C10B C10A H10B 110.4 . . ?
H10A C10A H10B 108.6 . . ?
O2B C10B C10A 109.5(14) . . ?
O2B C10B H10C 109.8 . . ?
C10A C10B H10C 109.8 . . ?
O2B C10B H10D 109.8 . . ?
C10A C10B H10D 109.8 . . ?
H10C C10B H10D 108.2 . . ?
C9B O2B C10B 115.6(17) . . ?
C9B O2B U1 117.8(14) . . ?
C10B O2B U1 114.5(11) . . ?
O2B C9B H9D 109.5 . . ?
O2B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
O2B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C20 O4 C19 111.6(8) . . ?
C20 O4 U2 121.0(6) . . ?
C19 O4 U2 115.2(6) . . ?
O4 C19 C19 110.0(7) . 2_756 ?
O4 C19 H19A 109.7 . . ?
C19 C19 H19A 109.7 2_756 . ?
O4 C19 H19B 109.7 . . ?
C19 C19 H19B 109.7 2_756 . ?
H19A C19 H19B 108.2 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20B O4B C19B 111(2) . . ?
C20B O4B U2 124.7(19) . . ?
C19B O4B U2 116.2(18) . . ?
O4B C19B H19C 110.5 . . ?
C19B C19B H19C 110.5 2_756 . ?
O4B C19B H19D 110.5 . . ?
C19B C19B H19D 110.5 2_756 . ?
H19C C19B H19D 108.6 . . ?
O4B C20B H20D 109.5 . . ?
O4B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
O4B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 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 O2A 2.553(18) . ?
U1 O1 2.587(4) . ?
U1 O2B 2.71(2) . ?
U1 I1 3.1064(4) 2_655 ?
U1 I1 3.1065(4) . ?
U1 Si2 3.1280(12) 2_655 ?
U1 Si2 3.1281(12) . ?
U2 O3 2.528(4) . ?
U2 O4B 2.61(3) . ?
U2 O4B 2.61(3) 2_756 ?
U2 O4 2.622(10) 2_756 ?
U2 O4 2.622(10) . ?
U2 I2 3.1319(3) . ?
U2 I2 3.1320(3) 2_756 ?
U2 Si6 3.1457(13) 2_756 ?
U2 Si6 3.1457(13) . ?
K1 O10 2.752(4) . ?
K1 O7 2.794(4) . ?
K1 O9 2.848(4) . ?
K1 O11 2.860(4) . ?
K1 O6 2.861(4) . ?
K1 O5 2.862(4) . ?
K1 O12 2.880(4) . ?
K1 O8 2.917(4) . ?
Si1 O1 1.6971(19) . ?
Si1 C1 1.861(5) . ?
Si1 C2 1.878(5) . ?
Si1 Si2 2.3084(18) . ?
Si2 Si4 2.3299(18) . ?
Si2 Si3 2.3445(19) . ?
Si3 C5 1.882(6) . ?
Si3 C4 1.883(6) . ?
Si3 C3 1.892(6) . ?
Si4 C7 1.871(6) . ?
Si4 C8 1.875(6) . ?
Si4 C6 1.881(6) . ?
Si5 O3 1.7163(19) . ?
Si5 C11 1.869(5) . ?
Si5 C12 1.880(5) . ?
Si5 Si6 2.3197(18) . ?
Si6 Si7 2.3352(18) . ?
Si6 Si8 2.3463(18) . ?
Si7 C14 1.870(7) . ?
Si7 C15 1.883(6) . ?
Si7 C13 1.887(6) . ?
Si8 C17 1.874(6) . ?
Si8 C16 1.889(6) . ?
Si8 C18 1.892(6) . ?
O5 C21 1.412(7) . ?
O5 C22 1.414(7) . ?
O6 C24 1.405(7) . ?
O6 C23 1.417(7) . ?
O7 C28 1.410(7) . ?
O7 C27 1.417(7) . ?
O8 C26 1.391(8) . ?
O8 C25 1.428(8) . ?
O9 C34 1.390(7) . ?
O9 C33 1.439(8) . ?
O10 C36 1.410(8) . ?
O10 C35 1.414(7) . ?
O11 C30 1.414(6) . ?
O11 C29 1.421(7) . ?
O12 C31 1.414(6) . ?
O12 C32 1.441(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.462(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.481(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
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 C31 1.496(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.494(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C9A O2A 1.370(17) . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
O2A C10A 1.437(16) . ?
C10A C10B 1.481(8) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10B O2B 1.444(15) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
O2B C9B 1.424(18) . ?
C9B H9D 0.9800 . ?
C9B H9E 0.9800 . ?
C9B H9F 0.9800 . ?
O4 C20 1.431(10) . ?
O4 C19 1.438(9) . ?
C19 C19 1.489(9) 2_756 ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O4B C20B 1.414(16) . ?
O4B C19B 1.433(16) . ?
C19B C19B 1.485(10) 2_756 ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Si1 O1 Si1 85.02(18) . . . 2_655 ?
C2 Si1 O1 Si1 -29.13(18) . . . 2_655 ?
Si2 Si1 O1 Si1 -156.83(6) . . . 2_655 ?
C1 Si1 O1 U1 -94.98(18) . . . . ?
C2 Si1 O1 U1 150.87(18) . . . . ?
Si2 Si1 O1 U1 23.17(6) . . . . ?
C11 Si5 O3 Si5 -28.77(18) . . . 2_756 ?
C12 Si5 O3 Si5 85.84(18) . . . 2_756 ?
Si6 Si5 O3 Si5 -156.30(6) . . . 2_756 ?
C11 Si5 O3 U2 151.23(18) . . . . ?
C12 Si5 O3 U2 -94.16(18) . . . . ?
Si6 Si5 O3 U2 23.70(6) . . . . ?
C21 O5 C22 C23 169.4(6) . . . . ?
K1 O5 C22 C23 -40.2(7) . . . . ?
C24 O6 C23 C22 178.3(6) . . . . ?
K1 O6 C23 C22 -53.5(7) . . . . ?
O5 C22 C23 O6 63.5(8) . . . . ?
C25 O8 C26 C27 -172.5(5) . . . . ?
K1 O8 C26 C27 46.5(6) . . . . ?
C28 O7 C27 C26 -172.6(6) . . . . ?
K1 O7 C27 C26 48.4(6) . . . . ?
O8 C26 C27 O7 -62.9(7) . . . . ?
C29 O11 C30 C31 -174.4(5) . . . . ?
K1 O11 C30 C31 56.2(5) . . . . ?
C32 O12 C31 C30 -175.7(5) . . . . ?
K1 O12 C31 C30 36.4(6) . . . . ?
O11 C30 C31 O12 -60.3(6) . . . . ?
C33 O9 C34 C35 -172.9(5) . . . . ?
K1 O9 C34 C35 52.6(6) . . . . ?
C36 O10 C35 C34 -173.6(5) . . . . ?
K1 O10 C35 C34 40.9(6) . . . . ?
O9 C34 C35 O10 -62.8(7) . . . . ?
C9A O2A C10A C10B 138.0(18) . . . . ?
U1 O2A C10A C10B -54.4(19) . . . . ?
O2A C10A C10B O2B 59.0(13) . . . . ?
C10A C10B O2B C9B 179.7(19) . . . . ?
C10A C10B O2B U1 -38(2) . . . . ?
C20 O4 C19 C19 -173.6(10) . . . 2_756 ?
U2 O4 C19 C19 43.5(12) . . . 2_756 ?
C20B O4B C19B C19B 102(3) . . . 2_756 ?
U2 O4B C19B C19B -49(3) . . . 2_756 ?
