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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/7/13/27/7132779.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_7132779
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         'C32 H82 I2 K O9 Si8 U, C4 H10 O'
_chemical_formula_sum            'C36 H92 I2 K O10 Si8 U'
_chemical_formula_weight         1440.74
_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 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                104.442(2)
_cell_angle_beta                 102.934(2)
_cell_angle_gamma                96.066(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4213(5)
_cell_length_b                   15.8641(6)
_cell_length_c                   16.3965(6)
_cell_measurement_reflns_used    9755
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.0908
_cell_measurement_theta_min      2.3309
_cell_volume                     3246.4(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.965
_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  0.0420
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.162
_diffrn_reflns_theta_min         2.294
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             1434
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.978
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         23927
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0186P)²+0.5905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19239
_reflns_number_total             23927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00655k2.cif
_cod_data_source_block           NL_3_122_crown_0m
_cod_depositor_comments
'Adding full bibliography for 7132779--7132781.cif.'
_cod_database_code               7132779
_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   0.483
_shelx_estimated_absorpt_t_max   0.708
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 0.33060(2) 0.77062(2) 0.81481(2) 0.02406(2) Uani 1 1 d . . . . .
I1 I 0.23651(2) 0.87041(2) 0.96151(2) 0.04700(5) Uani 1 1 d . . . . .
Si1 Si 0.09497(4) 0.75723(4) 0.65922(4) 0.02841(12) Uani 1 1 d . . . . .
Si2 Si 0.23221(5) 0.86997(4) 0.68378(4) 0.02868(12) Uani 1 1 d . . . . .
Si3 Si 0.16995(6) 1.00368(5) 0.70623(5) 0.04059(15) Uani 1 1 d . . . . .
Si4 Si 0.27357(6) 0.84727(5) 0.54893(5) 0.04327(16) Uani 1 1 d . . . . .
O1 O 0.16171(10) 0.68648(9) 0.70300(9) 0.0253(3) Uani 1 1 d . . . . .
O2 O 0.48196(12) 0.90780(12) 0.86560(12) 0.0436(4) Uani 1 1 d . . . . .
C1 C -0.00255(18) 0.78151(18) 0.7243(2) 0.0462(6) Uani 1 1 d . . . . .
H1A H -0.046715 0.819900 0.700916 0.069 Uiso 1 1 calc R U . . .
H1B H 0.033752 0.811209 0.785395 0.069 Uiso 1 1 calc R U . . .
H1C H -0.045584 0.726077 0.720560 0.069 Uiso 1 1 calc R U . . .
C2 C 0.0167(2) 0.6968(2) 0.54589(18) 0.0538(7) Uani 1 1 d . . . . .
H2A H -0.016478 0.738363 0.518232 0.081 Uiso 1 1 calc R U . . .
H2B H -0.036700 0.650856 0.548147 0.081 Uiso 1 1 calc R U . . .
H2C H 0.062271 0.669412 0.511941 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1573(3) 1.0455(2) 0.8201(2) 0.0622(8) Uani 1 1 d . . . . .
H3A H 0.139692 1.104985 0.828930 0.093 Uiso 1 1 calc R U . . .
H3B H 0.223152 1.047624 0.861681 0.093 Uiso 1 1 calc R U . . .
H3C H 0.102352 1.005908 0.829287 0.093 Uiso 1 1 calc R U . . .
C4 C 0.0384(3) 0.9986(3) 0.6347(3) 0.0893(14) Uani 1 1 d . . . . .
H4A H 0.034213 0.964498 0.574978 0.134 Uiso 1 1 calc R U . . .
H4B H 0.026594 1.058673 0.635290 0.134 Uiso 1 1 calc R U . . .
H4C H -0.014444 0.970133 0.656425 0.134 Uiso 1 1 calc R U . . .
C5 C 0.2624(4) 1.0900(2) 0.6885(4) 0.125(2) Uani 1 1 d . . . . .
H5A H 0.277192 1.067732 0.631885 0.188 Uiso 1 1 calc R U . . .
H5B H 0.327090 1.104229 0.734911 0.188 Uiso 1 1 calc R U . . .
H5C H 0.231380 1.143373 0.689505 0.188 Uiso 1 1 calc R U . . .
C6 C 0.1798(3) 0.8828(2) 0.4654(2) 0.0672(9) Uani 1 1 d . . . . .
H6A H 0.205366 0.877294 0.413147 0.101 Uiso 1 1 calc R U . . .
H6B H 0.173483 0.944486 0.489608 0.101 Uiso 1 1 calc R U . . .
H6C H 0.111753 0.845226 0.450014 0.101 Uiso 1 1 calc R U . . .
C7 C 0.4051(3) 0.9115(3) 0.5629(3) 0.0773(11) Uani 1 1 d . . . . .
H7A H 0.418788 0.905379 0.505634 0.116 Uiso 1 1 calc R U . . .
H7B H 0.458138 0.888677 0.598967 0.116 Uiso 1 1 calc R U . . .
H7C H 0.407025 0.974026 0.591420 0.116 Uiso 1 1 calc R U . . .
C8 C 0.2793(3) 0.7281(2) 0.4964(2) 0.0624(9) Uani 1 1 d . . . . .
H8A H 0.208682 0.695129 0.469348 0.094 Uiso 1 1 calc R U . . .
H8B H 0.314602 0.702240 0.540808 0.094 Uiso 1 1 calc R U . . .
H8C H 0.317608 0.725272 0.451668 0.094 Uiso 1 1 calc R U . . .
C9 C 0.5058(2) 0.9553(2) 0.8068(2) 0.0622(9) Uani 1 1 d . . . . .
H9A H 0.540368 0.919862 0.767160 0.093 Uiso 1 1 calc R U . . .
H9B H 0.551915 1.011285 0.840058 0.093 Uiso 1 1 calc R U . . .
H9C H 0.441596 0.967195 0.772903 0.093 Uiso 1 1 calc R U . . .
C10 C 0.57557(18) 0.8970(2) 0.9218(2) 0.0602(9) Uani 1 1 d . . . . .
H10A H 0.623900 0.954114 0.946661 0.072 Uiso 1 1 calc R U . . .
H10B H 0.610196 0.853806 0.888402 0.072 Uiso 1 1 calc R U . . .
I1' I 0.48091(2) 0.69839(2) 0.70535(2) 0.05202(5) Uani 1 1 d . . . . .
Si1' Si 0.15002(4) 0.57598(4) 0.69354(4) 0.02659(11) Uani 1 1 d . . . . .
Si2' Si 0.26084(5) 0.58024(4) 0.82584(4) 0.03066(12) Uani 1 1 d . . . . .
Si3' Si 0.32912(8) 0.44946(6) 0.80112(7) 0.0641(2) Uani 1 1 d . . . . .
Si4' Si 0.15010(6) 0.56228(5) 0.91471(5) 0.04310(16) Uani 1 1 d . . . . .
O2' O 0.47743(14) 0.78299(13) 0.95443(13) 0.0515(5) Uani 1 1 d . . . . .
C1' C 0.1945(2) 0.52728(16) 0.59405(16) 0.0404(5) Uani 1 1 d . . . . .
H1'A H 0.184848 0.462858 0.582054 0.061 Uiso 1 1 calc R U . . .
H1'B H 0.268080 0.550740 0.604082 0.061 Uiso 1 1 calc R U . . .
H1'C H 0.153735 0.542809 0.544049 0.061 Uiso 1 1 calc R U . . .
C2' C 0.00827(18) 0.52980(18) 0.66845(18) 0.0435(6) Uani 1 1 d . . . . .
H2'A H -0.028537 0.539361 0.613622 0.065 Uiso 1 1 calc R U . . .
H2'B H -0.020263 0.559621 0.715761 0.065 Uiso 1 1 calc R U . . .
H2'C H -0.000314 0.466332 0.662895 0.065 Uiso 1 1 calc R U . . .
C3' C 0.4488(3) 0.4613(3) 0.7607(4) 0.1097(18) Uani 1 1 d . . . . .
H3'A H 0.463566 0.402659 0.735526 0.164 Uiso 1 1 calc R U . . .
H3'B H 0.507679 0.494610 0.809416 0.164 Uiso 1 1 calc R U . . .
H3'C H 0.437545 0.492972 0.716030 0.164 Uiso 1 1 calc R U . . .
C4' C 0.3631(6) 0.4132(4) 0.9031(4) 0.156(3) Uani 1 1 d . . . . .
H4'A H 0.299441 0.394735 0.918393 0.234 Uiso 1 1 calc R U . . .
H4'B H 0.406865 0.462494 0.950836 0.234 Uiso 1 1 calc R U . . .
H4'C H 0.400888 0.363608 0.893166 0.234 Uiso 1 1 calc R U . . .
C5' C 0.2367(4) 0.3519(2) 0.7185(3) 0.0950(14) Uani 1 1 d . . . . .
H5'A H 0.216415 0.365341 0.662494 0.143 Uiso 1 1 calc R U . . .
H5'B H 0.174899 0.339884 0.738915 0.143 Uiso 1 1 calc R U . . .
H5'C H 0.270965 0.299972 0.711202 0.143 Uiso 1 1 calc R U . . .
C6' C 0.2298(3) 0.5853(2) 1.0306(2) 0.0690(10) Uani 1 1 d . . . . .
H6'A H 0.288133 0.552900 1.031605 0.104 Uiso 1 1 calc R U . . .
H6'B H 0.186421 0.566182 1.065585 0.104 Uiso 1 1 calc R U . . .
H6'C H 0.256379 0.648787 1.054755 0.104 Uiso 1 1 calc R U . . .
C7' C 0.0716(3) 0.4481(2) 0.8842(2) 0.0752(11) Uani 1 1 d . . . . .
H7'A H 0.027580 0.446181 0.924280 0.113 Uiso 1 1 calc R U . . .
H7'B H 0.118447 0.405090 0.888191 0.113 Uiso 1 1 calc R U . . .
H7'C H 0.027894 0.433726 0.824436 0.113 Uiso 1 1 calc R U . . .
C8' C 0.0547(2) 0.6403(2) 0.9191(2) 0.0553(7) Uani 1 1 d . . . . .
H8'A H 0.013656 0.634374 0.859833 0.083 Uiso 1 1 calc R U . . .
H8'B H 0.092057 0.701008 0.945526 0.083 Uiso 1 1 calc R U . . .
H8'C H 0.008489 0.626179 0.954176 0.083 Uiso 1 1 calc R U . . .
C9' C 0.4610(3) 0.7421(3) 1.0204(3) 0.0957(16) Uani 1 1 d . . . . .
H9'A H 0.414467 0.685213 0.992830 0.143 Uiso 1 1 calc R U . . .
H9'B H 0.429626 0.780653 1.060512 0.143 Uiso 1 1 calc R U . . .
H9'C H 0.527592 0.732690 1.052874 0.143 Uiso 1 1 calc R U . . .
C10' C 0.5474(2) 0.8651(2) 0.9926(2) 0.0593(9) Uani 1 1 d . . . . .
H10C H 0.610443 0.856918 1.032566 0.071 Uiso 1 1 calc R U . . .
H10D H 0.513953 0.908950 1.026638 0.071 Uiso 1 1 calc R U . . .
O1E O -0.2444(5) 0.1996(6) 0.7566(8) 0.0928(18) Uani 0.721(11) 1 d D U P A 1
C1E C -0.0612(7) 0.2133(8) 0.8024(7) 0.096(3) Uani 0.721(11) 1 d D U P A 1
H1EA H -0.065364 0.156918 0.759269 0.145 Uiso 0.721(11) 1 calc R U P A 1
H1EB H -0.065712 0.202647 0.857911 0.145 Uiso 0.721(11) 1 calc R U P A 1
H1EC H 0.004847 0.251376 0.810817 0.145 Uiso 0.721(11) 1 calc R U P A 1
C2E C -0.1509(5) 0.2587(4) 0.7699(6) 0.0838(18) Uani 0.721(11) 1 d D U P A 1
H2EA H -0.148829 0.315054 0.813618 0.101 Uiso 0.721(11) 1 calc R U P A 1
H2EB H -0.146237 0.271417 0.714635 0.101 Uiso 0.721(11) 1 calc R U P A 1
C3E C -0.3354(6) 0.2386(5) 0.7333(5) 0.094(2) Uani 0.721(11) 1 d D U P A 1
H3EA H -0.334610 0.256713 0.679803 0.113 Uiso 0.721(11) 1 calc R U P A 1
H3EB H -0.331819 0.292589 0.780596 0.113 Uiso 0.721(11) 1 calc R U P A 1
C4E C -0.4327(8) 0.1801(9) 0.7182(10) 0.146(4) Uani 0.721(11) 1 d D U P A 1
H4EA H -0.490229 0.213078 0.710884 0.219 Uiso 0.721(11) 1 calc R U P A 1
H4EB H -0.431018 0.156458 0.768260 0.219 Uiso 0.721(11) 1 calc R U P A 1
H4EC H -0.442377 0.131242 0.665442 0.219 Uiso 0.721(11) 1 calc R U P A 1
O1EB O -0.2344(12) 0.1831(17) 0.7437(19) 0.081(3) Uani 0.279(11) 1 d D U P A 2
C1EB C -0.0526(18) 0.217(2) 0.7724(19) 0.091(6) Uani 0.279(11) 1 d D U P A 2
H1E1 H -0.061027 0.152712 0.746718 0.137 Uiso 0.279(11) 1 calc R U P A 2
H1E2 H 0.011255 0.236650 0.819810 0.137 Uiso 0.279(11) 1 calc R U P A 2
H1E3 H -0.048443 0.246854 0.727604 0.137 Uiso 0.279(11) 1 calc R U P A 2
C2EB C -0.1458(13) 0.2382(13) 0.8085(13) 0.087(3) Uani 0.279(11) 1 d D U P A 2
H2EC H -0.139548 0.224506 0.864999 0.104 Uiso 0.279(11) 1 calc R U P A 2
H2ED H -0.151180 0.301383 0.817051 0.104 Uiso 0.279(11) 1 calc R U P A 2
C3EB C -0.3262(13) 0.2069(14) 0.7666(14) 0.094(3) Uani 0.279(11) 1 d D U P A 2
H3EC H -0.329547 0.269045 0.766968 0.113 Uiso 0.279(11) 1 calc R U P A 2
H3ED H -0.324219 0.201984 0.825917 0.113 Uiso 0.279(11) 1 calc R U P A 2
C4EB C -0.4180(14) 0.1495(16) 0.7047(19) 0.087(5) Uani 0.279(11) 1 d D U P A 2
H4ED H -0.420480 0.155157 0.646091 0.131 Uiso 0.279(11) 1 calc R U P A 2
H4EE H -0.480264 0.166710 0.721338 0.131 Uiso 0.279(11) 1 calc R U P A 2
H4EF H -0.415063 0.088131 0.704874 0.131 Uiso 0.279(11) 1 calc R U P A 2
K1 K 0.74477(4) 0.74380(3) 0.72603(3) 0.03394(10) Uani 1 1 d . . . . .
O1K O 0.71101(14) 0.56682(12) 0.71895(14) 0.0499(5) Uani 1 1 d . . . . .
O2K O 0.80972(14) 0.68988(12) 0.87520(12) 0.0454(4) Uani 1 1 d . . . . .
O3K O 0.82814(13) 0.86975(11) 0.88760(12) 0.0408(4) Uani 1 1 d . . . . .
O4K O 0.80086(14) 0.92127(13) 0.73301(14) 0.0484(5) Uani 1 1 d . . . . .
O5K O 0.68985(17) 0.79786(17) 0.57693(14) 0.0618(6) Uani 1 1 d . . . . .
O6K O 0.68905(15) 0.61512(15) 0.56443(13) 0.0582(6) Uani 1 1 d . . . . .
C1K C 0.7553(3) 0.5397(2) 0.7927(2) 0.0594(8) Uani 1 1 d . . . . .
H1KA H 0.828084 0.532550 0.794196 0.071 Uiso 1 1 calc R U . . .
H1KB H 0.715993 0.482261 0.790189 0.071 Uiso 1 1 calc R U . . .
C2K C 0.7516(3) 0.6089(2) 0.8723(2) 0.0618(8) Uani 1 1 d . . . . .
H2KA H 0.678783 0.615867 0.870567 0.074 Uiso 1 1 calc R U . . .
H2KB H 0.780907 0.591103 0.925209 0.074 Uiso 1 1 calc R U . . .
C3K C 0.8257(3) 0.7552(2) 0.95552(19) 0.0556(7) Uani 1 1 d . . . . .
H3KA H 0.862982 0.734010 1.003812 0.067 Uiso 1 1 calc R U . . .
H3KB H 0.758097 0.767294 0.965925 0.067 Uiso 1 1 calc R U . . .
C4K C 0.8872(2) 0.8364(2) 0.95264(18) 0.0525(7) Uani 1 1 d . . . . .
H4KA H 0.904303 0.881062 1.010202 0.063 Uiso 1 1 calc R U . . .
H4KB H 0.952969 0.823532 0.938494 0.063 Uiso 1 1 calc R U . . .
C5K C 0.8814(2) 0.95036(17) 0.8838(2) 0.0504(7) Uani 1 1 d . . . . .
H5KA H 0.947740 0.940983 0.869090 0.061 Uiso 1 1 calc R U . . .
H5KB H 0.897069 0.994963 0.941292 0.061 Uiso 1 1 calc R U . . .
C6K C 0.8156(2) 0.98219(18) 0.8168(2) 0.0542(8) Uani 1 1 d . . . . .
H6KA H 0.747563 0.987976 0.829596 0.065 Uiso 1 1 calc R U . . .
H6KB H 0.849156 1.041053 0.817325 0.065 Uiso 1 1 calc R U . . .
C7K C 0.7381(3) 0.9474(2) 0.6647(3) 0.0674(10) Uani 1 1 d . . . . .
H7KA H 0.767295 1.007907 0.666123 0.081 Uiso 1 1 calc R U . . .
H7KB H 0.667015 0.947643 0.672409 0.081 Uiso 1 1 calc R U . . .
C8K C 0.7346(3) 0.8842(3) 0.5792(2) 0.0745(11) Uani 1 1 d . . . . .
H8KA H 0.692792 0.902746 0.530969 0.089 Uiso 1 1 calc R U . . .
H8KB H 0.805746 0.883924 0.571598 0.089 Uiso 1 1 calc R U . . .
C9K C 0.6837(3) 0.7313(3) 0.4973(2) 0.0866(13) Uani 1 1 d . . . . .
H9KA H 0.754397 0.725025 0.490921 0.104 Uiso 1 1 calc R U . . .
H9KB H 0.645690 0.748824 0.446756 0.104 Uiso 1 1 calc R U . . .
C10K C 0.6289(3) 0.6461(3) 0.4998(2) 0.0783(11) Uani 1 1 d . . . . .
H10E H 0.561192 0.654186 0.512371 0.094 Uiso 1 1 calc R U . . .
H10F H 0.615665 0.601987 0.442277 0.094 Uiso 1 1 calc R U . . .
C11K C 0.6401(2) 0.5321(2) 0.5676(2) 0.0625(9) Uani 1 1 d . . . . .
H11A H 0.631015 0.487120 0.511213 0.075 Uiso 1 1 calc R U . . .
H11B H 0.570644 0.537250 0.577570 0.075 Uiso 1 1 calc R U . . .
C12K C 0.7045(2) 0.50412(19) 0.6390(2) 0.0613(9) Uani 1 1 d . . . . .
H12A H 0.672663 0.445032 0.639304 0.074 Uiso 1 1 calc R U . . .
H12B H 0.774777 0.500634 0.630292 0.074 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'
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
O1 U1 O2' 149.64(6) . . ?
O1 U1 O2 147.51(6) . . ?
O2' U1 O2 62.83(6) . . ?
O1 U1 I1' 96.82(3) . . ?
O2' U1 I1' 87.61(5) . . ?
O2 U1 I1' 79.16(4) . . ?
O1 U1 Si2 64.83(3) . . ?
O2' U1 Si2 145.13(5) . . ?
O2 U1 Si2 83.11(4) . . ?
I1' U1 Si2 93.423(12) . . ?
O1 U1 I1 98.86(3) . . ?
O2' U1 I1 78.78(5) . . ?
O2 U1 I1 87.63(4) . . ?
I1' U1 I1 164.321(6) . . ?
Si2 U1 I1 93.344(12) . . ?
O1 U1 Si2' 65.25(3) . . ?
O2' U1 Si2' 84.81(5) . . ?
O2 U1 Si2' 145.98(4) . . ?
I1' U1 Si2' 89.880(13) . . ?
Si2 U1 Si2' 130.014(16) . . ?
I1 U1 Si2' 96.548(13) . . ?
O1 Si1 C2 109.02(11) . . ?
O1 Si1 C1 104.56(10) . . ?
C2 Si1 C1 105.30(14) . . ?
O1 Si1 Si2 98.79(5) . . ?
C2 Si1 Si2 120.92(11) . . ?
C1 Si1 Si2 116.73(9) . . ?
Si1 Si2 Si3 108.25(3) . . ?
Si1 Si2 Si4 104.22(4) . . ?
Si3 Si2 Si4 105.37(3) . . ?
Si1 Si2 U1 79.87(2) . . ?
Si3 Si2 U1 131.17(3) . . ?
Si4 Si2 U1 119.43(3) . . ?
C4 Si3 C5 108.1(2) . . ?
C4 Si3 C3 104.82(17) . . ?
C5 Si3 C3 107.0(2) . . ?
C4 Si3 Si2 114.58(13) . . ?
C5 Si3 Si2 109.74(13) . . ?
C3 Si3 Si2 112.16(11) . . ?
C7 Si4 C6 106.58(18) . . ?
C7 Si4 C8 106.02(17) . . ?
C6 Si4 C8 106.04(16) . . ?
C7 Si4 Si2 110.43(12) . . ?
C6 Si4 Si2 113.75(11) . . ?
C8 Si4 Si2 113.48(10) . . ?
Si1 O1 Si1' 138.79(9) . . ?
Si1 O1 U1 110.56(7) . . ?
Si1' O1 U1 110.64(7) . . ?
C9 O2 C10 110.4(2) . . ?
C9 O2 U1 121.93(16) . . ?
C10 O2 U1 114.62(17) . . ?
Si1 C1 K1 145.89(14) . 1_455 ?
Si1 C1 H1A 109.5 . . ?
K1 C1 H1A 63.8 1_455 . ?
Si1 C1 H1B 109.5 . . ?
K1 C1 H1B 104.0 1_455 . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
K1 C1 H1C 51.1 1_455 . ?
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 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C10' 108.0(2) . . ?
O2 C10 H10A 110.1 . . ?
C10' C10 H10A 110.1 . . ?
O2 C10 H10B 110.1 . . ?
C10' C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
U1 I1' K1 135.435(11) . . ?
O1 Si1' C1' 105.05(10) . . ?
O1 Si1' C2' 108.04(10) . . ?
C1' Si1' C2' 106.90(12) . . ?
O1 Si1' Si2' 99.69(5) . . ?
C1' Si1' Si2' 115.70(9) . . ?
C2' Si1' Si2' 119.98(9) . . ?
Si1' Si2' Si3' 105.87(4) . . ?
Si1' Si2' Si4' 104.39(3) . . ?
Si3' Si2' Si4' 104.46(4) . . ?
Si1' Si2' U1 79.66(2) . . ?
Si3' Si2' U1 134.14(4) . . ?
Si4' Si2' U1 118.40(3) . . ?
C4' Si3' C3' 108.2(3) . . ?
C4' Si3' C5' 104.5(3) . . ?
C3' Si3' C5' 106.2(2) . . ?
C4' Si3' Si2' 111.31(17) . . ?
C3' Si3' Si2' 111.96(14) . . ?
C5' Si3' Si2' 114.22(14) . . ?
C8' Si4' C6' 105.42(16) . . ?
C8' Si4' C7' 106.02(17) . . ?
C6' Si4' C7' 106.72(17) . . ?
C8' Si4' Si2' 114.31(10) . . ?
C6' Si4' Si2' 109.14(13) . . ?
C7' Si4' Si2' 114.59(12) . . ?
C10' O2' C9' 110.7(2) . . ?
C10' O2' U1 117.35(17) . . ?
C9' O2' U1 122.27(18) . . ?
Si1' C1' H1'A 109.5 . . ?
Si1' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
Si1' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
Si1' C2' H2'A 109.5 . . ?
Si1' C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
Si1' C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
Si3' C3' H3'A 109.5 . . ?
Si3' C3' H3'B 109.5 . . ?
H3'A C3' H3'B 109.5 . . ?
Si3' C3' H3'C 109.5 . . ?
H3'A C3' H3'C 109.5 . . ?
H3'B C3' H3'C 109.5 . . ?
Si3' C4' H4'A 109.5 . . ?
Si3' C4' H4'B 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
Si3' C4' H4'C 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
Si3' C5' H5'A 109.5 . . ?
Si3' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
Si3' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
Si4' C6' H6'A 109.5 . . ?
Si4' C6' H6'B 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
Si4' C6' H6'C 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
Si4' C7' H7'A 109.5 . . ?
Si4' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
Si4' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
Si4' C8' H8'A 109.5 . . ?
Si4' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
Si4' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
O2' C9' H9'A 109.5 . . ?
O2' C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
O2' C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
O2' C10' C10 108.6(2) . . ?
O2' C10' H10C 110.0 . . ?
C10 C10' H10C 110.0 . . ?
O2' C10' H10D 110.0 . . ?
C10 C10' H10D 110.0 . . ?
H10C C10' H10D 108.4 . . ?
C2E O1E C3E 112.1(9) . . ?
C2E C1E H1EA 109.5 . . ?
C2E C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
C2E C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
O1E C2E C1E 106.9(7) . . ?
O1E C2E H2EA 110.3 . . ?
C1E C2E H2EA 110.3 . . ?
O1E C2E H2EB 110.3 . . ?
C1E C2E H2EB 110.3 . . ?
H2EA C2E H2EB 108.6 . . ?
O1E C3E C4E 113.8(9) . . ?
O1E C3E H3EA 108.8 . . ?
C4E C3E H3EA 108.8 . . ?
O1E C3E H3EB 108.8 . . ?
C4E C3E H3EB 108.8 . . ?
H3EA C3E H3EB 107.7 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C3EB O1EB C2EB 108.7(16) . . ?
C2EB C1EB H1E1 109.5 . . ?
C2EB C1EB H1E2 109.5 . . ?
H1E1 C1EB H1E2 109.5 . . ?
C2EB C1EB H1E3 109.5 . . ?
H1E1 C1EB H1E3 109.5 . . ?
H1E2 C1EB H1E3 109.5 . . ?
O1EB C2EB C1EB 104.9(17) . . ?
O1EB C2EB H2EC 110.8 . . ?
C1EB C2EB H2EC 110.8 . . ?
O1EB C2EB H2ED 110.8 . . ?
C1EB C2EB H2ED 110.8 . . ?
H2EC C2EB H2ED 108.8 . . ?
O1EB C3EB C4EB 110.5(15) . . ?
O1EB C3EB H3EC 109.5 . . ?
C4EB C3EB H3EC 109.5 . . ?
O1EB C3EB H3ED 109.5 . . ?
C4EB C3EB H3ED 109.5 . . ?
H3EC C3EB H3ED 108.1 . . ?
C3EB C4EB H4ED 109.5 . . ?
C3EB C4EB H4EE 109.5 . . ?
H4ED C4EB H4EE 109.5 . . ?
C3EB C4EB H4EF 109.5 . . ?
H4ED C4EB H4EF 109.5 . . ?
H4EE C4EB H4EF 109.5 . . ?
O5K K1 O1K 120.90(7) . . ?
O5K K1 O2K 177.25(6) . . ?
O1K K1 O2K 59.51(6) . . ?
O5K K1 O3K 119.74(7) . . ?
O1K K1 O3K 119.31(6) . . ?
O2K K1 O3K 60.05(6) . . ?
O5K K1 O6K 61.73(8) . . ?
O1K K1 O6K 60.13(7) . . ?
O2K K1 O6K 118.06(7) . . ?
O3K K1 O6K 172.25(6) . . ?
O5K K1 O4K 60.15(7) . . ?
O1K K1 O4K 173.89(6) . . ?
O2K K1 O4K 119.12(6) . . ?
O3K K1 O4K 60.28(6) . . ?
O6K K1 O4K 119.33(7) . . ?
O5K K1 C1 89.73(7) . 1_655 ?
O1K K1 C1 102.92(6) . 1_655 ?
O2K K1 C1 87.54(6) . 1_655 ?
O3K K1 C1 79.40(6) . 1_655 ?
O6K K1 C1 93.12(7) . 1_655 ?
O4K K1 C1 70.97(6) . 1_655 ?
O5K K1 I1' 85.64(5) . . ?
O1K K1 I1' 76.73(4) . . ?
O2K K1 I1' 97.06(4) . . ?
O3K K1 I1' 105.81(4) . . ?
O6K K1 I1' 81.75(4) . . ?
O4K K1 I1' 109.35(4) . . ?
C1 K1 I1' 174.29(6) 1_655 . ?
C1K O1K C12K 113.4(2) . . ?
C1K O1K K1 119.59(16) . . ?
C12K O1K K1 117.92(19) . . ?
C3K O2K C2K 112.9(2) . . ?
C3K O2K K1 115.99(16) . . ?
C2K O2K K1 113.39(17) . . ?
C5K O3K C4K 111.7(2) . . ?
C5K O3K K1 114.81(15) . . ?
C4K O3K K1 114.14(15) . . ?
C7K O4K C6K 112.9(2) . . ?
C7K O4K K1 113.81(19) . . ?
C6K O4K K1 114.57(15) . . ?
C8K O5K C9K 114.0(3) . . ?
C8K O5K K1 118.13(19) . . ?
C9K O5K K1 114.5(2) . . ?
C10K O6K C11K 112.0(3) . . ?
C10K O6K K1 110.9(2) . . ?
C11K O6K K1 113.18(17) . . ?
O1K C1K C2K 108.0(2) . . ?
O1K C1K H1KA 110.1 . . ?
C2K C1K H1KA 110.1 . . ?
O1K C1K H1KB 110.1 . . ?
C2K C1K H1KB 110.1 . . ?
H1KA C1K H1KB 108.4 . . ?
O2K C2K C1K 109.1(3) . . ?
O2K C2K H2KA 109.9 . . ?
C1K C2K H2KA 109.9 . . ?
O2K C2K H2KB 109.9 . . ?
C1K C2K H2KB 109.9 . . ?
H2KA C2K H2KB 108.3 . . ?
O2K C3K C4K 109.0(2) . . ?
O2K C3K H3KA 109.9 . . ?
C4K C3K H3KA 109.9 . . ?
O2K C3K H3KB 109.9 . . ?
C4K C3K H3KB 109.9 . . ?
H3KA C3K H3KB 108.3 . . ?
O3K C4K C3K 108.8(2) . . ?
O3K C4K H4KA 109.9 . . ?
C3K C4K H4KA 109.9 . . ?
O3K C4K H4KB 109.9 . . ?
C3K C4K H4KB 109.9 . . ?
H4KA C4K H4KB 108.3 . . ?
O3K C5K C6K 109.1(2) . . ?
O3K C5K H5KA 109.9 . . ?
C6K C5K H5KA 109.9 . . ?
O3K C5K H5KB 109.9 . . ?
C6K C5K H5KB 109.9 . . ?
H5KA C5K H5KB 108.3 . . ?
O4K C6K C5K 109.5(2) . . ?
O4K C6K H6KA 109.8 . . ?
C5K C6K H6KA 109.8 . . ?
O4K C6K H6KB 109.8 . . ?
C5K C6K H6KB 109.8 . . ?
H6KA C6K H6KB 108.2 . . ?
O4K C7K C8K 109.1(3) . . ?
O4K C7K H7KA 109.9 . . ?
C8K C7K H7KA 109.9 . . ?
O4K C7K H7KB 109.9 . . ?
C8K C7K H7KB 109.9 . . ?
H7KA C7K H7KB 108.3 . . ?
O5K C8K C7K 109.4(3) . . ?
O5K C8K H8KA 109.8 . . ?
C7K C8K H8KA 109.8 . . ?
O5K C8K H8KB 109.8 . . ?
C7K C8K H8KB 109.8 . . ?
H8KA C8K H8KB 108.2 . . ?
O5K C9K C10K 109.0(3) . . ?
O5K C9K H9KA 109.9 . . ?
C10K C9K H9KA 109.9 . . ?
O5K C9K H9KB 109.9 . . ?
C10K C9K H9KB 109.9 . . ?
H9KA C9K H9KB 108.3 . . ?
O6K C10K C9K 110.2(3) . . ?
O6K C10K H10E 109.6 . . ?
C9K C10K H10E 109.6 . . ?
O6K C10K H10F 109.6 . . ?
C9K C10K H10F 109.6 . . ?
H10E C10K H10F 108.1 . . ?
O6K C11K C12K 109.8(2) . . ?
O6K C11K H11A 109.7 . . ?
C12K C11K H11A 109.7 . . ?
O6K C11K H11B 109.7 . . ?
C12K C11K H11B 109.7 . . ?
H11A C11K H11B 108.2 . . ?
O1K C12K C11K 108.4(2) . . ?
O1K C12K H12A 110.0 . . ?
C11K C12K H12A 110.0 . . ?
O1K C12K H12B 110.0 . . ?
C11K C12K H12B 110.0 . . ?
H12A C12K H12B 108.4 . . ?
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 O1 2.5613(13) . ?
U1 O2' 2.6149(17) . ?
U1 O2 2.6384(16) . ?
U1 I1' 3.11253(19) . ?
U1 Si2 3.1149(6) . ?
U1 I1 3.12556(19) . ?
U1 Si2' 3.1276(6) . ?
Si1 O1 1.7041(15) . ?
Si1 C2 1.871(3) . ?
Si1 C1 1.878(2) . ?
Si1 Si2 2.3166(9) . ?
Si2 Si3 2.3358(9) . ?
Si2 Si4 2.3497(9) . ?
Si3 C4 1.869(4) . ?
Si3 C5 1.871(4) . ?
Si3 C3 1.872(3) . ?
Si4 C7 1.879(3) . ?
Si4 C6 1.882(3) . ?
Si4 C8 1.889(3) . ?
O1 Si1' 1.7078(15) . ?
O2 C9 1.432(4) . ?
O2 C10 1.436(3) . ?
C1 K1 3.388(2) 1_455 ?
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 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C10' 1.483(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
I1' K1 3.4608(5) . ?
Si1' C1' 1.876(2) . ?
Si1' C2' 1.879(2) . ?
Si1' Si2' 2.3203(9) . ?
Si2' Si3' 2.3361(10) . ?
Si2' Si4' 2.3452(10) . ?
Si3' C4' 1.878(5) . ?
Si3' C3' 1.879(5) . ?
Si3' C5' 1.888(4) . ?
Si4' C8' 1.872(3) . ?
Si4' C6' 1.884(3) . ?
Si4' C7' 1.884(3) . ?
O2' C10' 1.429(3) . ?
O2' C9' 1.437(4) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C2' H2'A 0.9800 . ?
C2' H2'B 0.9800 . ?
C2' H2'C 0.9800 . ?
C3' H3'A 0.9800 . ?
C3' H3'B 0.9800 . ?
C3' H3'C 0.9800 . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
C5' H5'A 0.9800 . ?
C5' H5'B 0.9800 . ?
C5' H5'C 0.9800 . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
O1E C2E 1.424(9) . ?
O1E C3E 1.445(10) . ?
C1E C2E 1.529(10) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.454(10) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
O1EB C3EB 1.427(16) . ?
O1EB C2EB 1.435(16) . ?
C1EB C2EB 1.535(16) . ?
C1EB H1E1 0.9800 . ?
C1EB H1E2 0.9800 . ?
C1EB H1E3 0.9800 . ?
C2EB H2EC 0.9900 . ?
C2EB H2ED 0.9900 . ?
C3EB C4EB 1.455(16) . ?
C3EB H3EC 0.9900 . ?
C3EB H3ED 0.9900 . ?
C4EB H4ED 0.9800 . ?
C4EB H4EE 0.9800 . ?
C4EB H4EF 0.9800 . ?
K1 O5K 2.762(2) . ?
K1 O1K 2.765(2) . ?
K1 O2K 2.7785(19) . ?
K1 O3K 2.7969(18) . ?
K1 O6K 2.800(2) . ?
K1 O4K 2.803(2) . ?
O1K C1K 1.412(4) . ?
O1K C12K 1.413(3) . ?
O2K C3K 1.414(3) . ?
O2K C2K 1.414(4) . ?
O3K C5K 1.420(3) . ?
O3K C4K 1.427(3) . ?
O4K C7K 1.421(4) . ?
O4K C6K 1.427(4) . ?
O5K C8K 1.424(4) . ?
O5K C9K 1.439(4) . ?
O6K C10K 1.406(4) . ?
O6K C11K 1.427(4) . ?
C1K C2K 1.497(5) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C2K H2KA 0.9900 . ?
C2K H2KB 0.9900 . ?
C3K C4K 1.473(4) . ?
C3K H3KA 0.9900 . ?
C3K H3KB 0.9900 . ?
C4K H4KA 0.9900 . ?
C4K H4KB 0.9900 . ?
C5K C6K 1.476(4) . ?
C5K H5KA 0.9900 . ?
C5K H5KB 0.9900 . ?
C6K H6KA 0.9900 . ?
C6K H6KB 0.9900 . ?
C7K C8K 1.495(5) . ?
C7K H7KA 0.9900 . ?
C7K H7KB 0.9900 . ?
C8K H8KA 0.9900 . ?
C8K H8KB 0.9900 . ?
C9K C10K 1.484(6) . ?
C9K H9KA 0.9900 . ?
C9K H9KB 0.9900 . ?
C10K H10E 0.9900 . ?
C10K H10F 0.9900 . ?
C11K C12K 1.484(5) . ?
C11K H11A 0.9900 . ?
C11K H11B 0.9900 . ?
C12K H12A 0.9900 . ?
C12K H12B 0.9900 . ?
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
C2 Si1 O1 Si1' -28.06(19) . . . . ?
C1 Si1 O1 Si1' 84.14(17) . . . . ?
Si2 Si1 O1 Si1' -155.18(12) . . . . ?
C2 Si1 O1 U1 151.02(12) . . . . ?
C1 Si1 O1 U1 -96.78(11) . . . . ?
Si2 Si1 O1 U1 23.91(7) . . . . ?
O1 Si1 C1 K1 -105.5(2) . . . 1_455 ?
C2 Si1 C1 K1 9.4(3) . . . 1_455 ?
Si2 Si1 C1 K1 146.62(17) . . . 1_455 ?
C9 O2 C10 C10' 168.2(2) . . . . ?
U1 O2 C10 C10' -49.5(3) . . . . ?
Si1 O1 Si1' C1' 80.47(16) . . . . ?
U1 O1 Si1' C1' -98.61(10) . . . . ?
Si1 O1 Si1' C2' -33.36(18) . . . . ?
U1 O1 Si1' C2' 147.56(10) . . . . ?
Si1 O1 Si1' Si2' -159.43(12) . . . . ?
U1 O1 Si1' Si2' 21.49(7) . . . . ?
C9' O2' C10' C10 170.6(3) . . . . ?
U1 O2' C10' C10 -42.5(3) . . . . ?
O2 C10 C10' O2' 59.5(3) . . . . ?
C3E O1E C2E C1E 174.7(7) . . . . ?
C2E O1E C3E C4E 179.4(9) . . . . ?
C3EB O1EB C2EB C1EB -173(3) . . . . ?
C2EB O1EB C3EB C4EB -177(2) . . . . ?
C12K O1K C1K C2K -176.5(2) . . . . ?
K1 O1K C1K C2K 37.1(3) . . . . ?
C3K O2K C2K C1K -169.6(2) . . . . ?
K1 O2K C2K C1K 55.9(3) . . . . ?
O1K C1K C2K O2K -60.7(3) . . . . ?
C2K O2K C3K C4K 179.6(2) . . . . ?
K1 O2K C3K C4K -47.1(3) . . . . ?
C5K O3K C4K C3K 177.6(2) . . . . ?
K1 O3K C4K C3K -50.1(3) . . . . ?
O2K C3K C4K O3K 64.5(3) . . . . ?
C4K O3K C5K C6K -178.9(2) . . . . ?
K1 O3K C5K C6K 49.1(2) . . . . ?
C7K O4K C6K C5K -180.0(2) . . . . ?
K1 O4K C6K C5K 47.5(2) . . . . ?
O3K C5K C6K O4K -64.6(3) . . . . ?
C6K O4K C7K C8K 175.1(2) . . . . ?
K1 O4K C7K C8K -52.0(3) . . . . ?
C9K O5K C8K C7K -179.4(3) . . . . ?
K1 O5K C8K C7K -40.7(3) . . . . ?
O4K C7K C8K O5K 61.1(3) . . . . ?
C8K O5K C9K C10K -175.8(3) . . . . ?
K1 O5K C9K C10K 43.9(4) . . . . ?
C11K O6K C10K C9K -178.6(3) . . . . ?
K1 O6K C10K C9K 53.9(3) . . . . ?
O5K C9K C10K O6K -67.1(4) . . . . ?
C10K O6K C11K C12K -177.7(3) . . . . ?
K1 O6K C11K C12K -51.5(3) . . . . ?
C1K O1K C12K C11K 169.8(2) . . . . ?
K1 O1K C12K C11K -43.3(3) . . . . ?
O6K C11K C12K O1K 62.7(3) . . . . ?
