#------------------------------------------------------------------------------
#$Date: 2024-05-05 03:38:09 +0300 (Sun, 05 May 2024) $
#$Revision: 291498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132781.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_7132781
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         'C36 H88 I2 K O9 Si8 U, C4 H10 O'
_chemical_formula_sum            'C40 H98 I2 K O10 Si8 U'
_chemical_formula_weight         1494.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-01-15 deposited with the CCDC.	2024-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.054(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.049(13)
_cell_length_b                   13.108(5)
_cell_length_c                   21.124(7)
_cell_measurement_reflns_used    9729
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.4964
_cell_measurement_theta_min      2.2121
_cell_volume                     13581(8)
_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-2019/3 (Sheldrick, 2015, 2019), 
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 0.995
_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  0.1004
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            179769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.599
_diffrn_reflns_theta_min         2.491
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5664
_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            blue
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             5976
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         20794
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0451P)²+40.3862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13797
_reflns_number_total             20794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00655k2.cif
_cod_data_source_block           NLguest3_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7132779--7132781.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7132781
_shelx_shelxl_version_number     2019/3
_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   0.484
_shelx_estimated_absorpt_t_max   0.871
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.62748(2) 0.12493(2) 0.31874(2) 0.03219(5) Uani 1 1 d . . . . .
I1 I 0.62049(2) -0.09729(3) 0.36748(2) 0.06008(10) Uani 1 1 d . . . . .
I2 I 0.62764(2) 0.32441(3) 0.24129(2) 0.06152(11) Uani 1 1 d . . . . .
K1 K 0.61526(2) 0.51780(8) 0.61964(5) 0.0398(2) Uani 1 1 d . . . . .
Si1 Si 0.57522(2) 0.19563(10) 0.39537(6) 0.0373(3) Uani 1 1 d . . . . .
Si2 Si 0.60903(2) 0.21807(10) 0.47046(5) 0.0365(3) Uani 1 1 d . . . . .
Si3 Si 0.67004(2) 0.25835(11) 0.42688(6) 0.0419(3) Uani 1 1 d . . . . .
Si4 Si 0.68946(2) 0.15649(11) 0.35004(6) 0.0384(3) Uani 1 1 d . . . . .
Si5 Si 0.55561(3) 0.35744(13) 0.38112(8) 0.0546(4) Uani 1 1 d . . . . .
Si6 Si 0.54154(3) 0.10454(12) 0.44921(7) 0.0493(3) Uani 1 1 d . . . . .
Si7 Si 0.72475(3) 0.25543(14) 0.30798(7) 0.0561(4) Uani 1 1 d . . . . .
Si8 Si 0.71100(3) 0.02757(14) 0.40752(7) 0.0568(4) Uani 1 1 d . . . . .
O1 O 0.63729(6) 0.2141(2) 0.42375(13) 0.0353(6) Uani 1 1 d . . . . .
O4 O 0.64203(9) 0.3642(3) 0.69402(19) 0.0588(10) Uani 1 1 d . . . . .
O5 O 0.67082(7) 0.5112(3) 0.62759(17) 0.0574(9) Uani 1 1 d . . . . .
O6 O 0.64631(8) 0.6393(3) 0.53900(19) 0.0635(10) Uani 1 1 d . . . . .
O7 O 0.58935(8) 0.6667(3) 0.5495(2) 0.0695(11) Uani 1 1 d . . . . .
O8 O 0.55874(7) 0.5083(3) 0.60286(19) 0.0631(10) Uani 1 1 d . . . . .
O9 O 0.58445(9) 0.3882(3) 0.6942(2) 0.0637(10) Uani 1 1 d . . . . .
C1 C 0.61352(12) 0.1099(5) 0.5278(2) 0.0588(15) Uani 1 1 d . . . . .
H1A H 0.612379 0.044881 0.504963 0.088 Uiso 1 1 calc R U . . .
H1B H 0.599145 0.112760 0.559898 0.088 Uiso 1 1 calc R U . . .
H1C H 0.631375 0.115459 0.548314 0.088 Uiso 1 1 calc R U . . .
C2 C 0.61032(11) 0.3363(5) 0.5193(3) 0.0601(15) Uani 1 1 d . . . . .
H2A H 0.625921 0.332867 0.548213 0.090 Uiso 1 1 calc R U . . .
H2B H 0.593448 0.342454 0.543817 0.090 Uiso 1 1 calc R U . . .
H2C H 0.612255 0.395728 0.491517 0.090 Uiso 1 1 calc R U . . .
C3 C 0.66805(12) 0.3978(4) 0.4074(3) 0.0662(17) Uani 1 1 d . . . . .
H3A H 0.660984 0.406343 0.364357 0.099 Uiso 1 1 calc R U . . .
H3B H 0.686276 0.428035 0.410340 0.099 Uiso 1 1 calc R U . . .
H3C H 0.655841 0.431777 0.437476 0.099 Uiso 1 1 calc R U . . .
C4 C 0.68205(11) 0.2491(6) 0.5111(3) 0.0661(17) Uani 1 1 d . . . . .
H4A H 0.681457 0.177758 0.524868 0.099 Uiso 1 1 calc R U . . .
H4B H 0.670175 0.290250 0.538272 0.099 Uiso 1 1 calc R U . . .
H4C H 0.700802 0.274517 0.514117 0.099 Uiso 1 1 calc R U . . .
C5 C 0.53258(11) 0.4006(5) 0.4482(3) 0.0658(16) Uani 1 1 d . . . . .
H5A H 0.524494 0.466807 0.437494 0.099 Uiso 1 1 calc R U . . .
H5B H 0.543301 0.407116 0.487138 0.099 Uiso 1 1 calc R U . . .
H5C H 0.518068 0.350288 0.454474 0.099 Uiso 1 1 calc R U . . .
C6 C 0.58119(14) 0.4621(5) 0.3697(4) 0.085(2) Uani 1 1 d . . . . .
H6A H 0.594489 0.441500 0.337572 0.127 Uiso 1 1 calc R U . . .
H6B H 0.590615 0.475310 0.409803 0.127 Uiso 1 1 calc R U . . .
H6C H 0.571823 0.524238 0.355783 0.127 Uiso 1 1 calc R U . . .
C7 C 0.53376(18) 0.3561(7) 0.3080(4) 0.098(3) Uani 1 1 d . . . . .
H7A H 0.544922 0.337339 0.271317 0.147 Uiso 1 1 calc R U . . .
H7B H 0.525914 0.423980 0.301288 0.147 Uiso 1 1 calc R U . . .
H7C H 0.519053 0.306177 0.313183 0.147 Uiso 1 1 calc R U . . .
C8 C 0.53347(13) 0.1511(5) 0.5316(3) 0.0665(16) Uani 1 1 d . . . . .
H8A H 0.526959 0.221727 0.529510 0.100 Uiso 1 1 calc R U . . .
H8B H 0.549949 0.147985 0.557768 0.100 Uiso 1 1 calc R U . . .
H8C H 0.519303 0.107857 0.550241 0.100 Uiso 1 1 calc R U . . .
C9 C 0.55035(13) -0.0338(5) 0.4579(3) 0.0689(17) Uani 1 1 d . . . . .
H9A H 0.553054 -0.063973 0.415974 0.103 Uiso 1 1 calc R U . . .
H9B H 0.535456 -0.069234 0.479646 0.103 Uiso 1 1 calc R U . . .
H9C H 0.567139 -0.040501 0.482773 0.103 Uiso 1 1 calc R U . . .
C10 C 0.50869(12) 0.1103(6) 0.4026(3) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.512121 0.089262 0.358823 0.122 Uiso 1 1 calc R U . . .
H10B H 0.501620 0.180178 0.403096 0.122 Uiso 1 1 calc R U . . .
H10C H 0.495272 0.064280 0.421783 0.122 Uiso 1 1 calc R U . . .
C11 C 0.74684(14) 0.3204(7) 0.3678(4) 0.097(3) Uani 1 1 d . . . . .
H11A H 0.761114 0.359162 0.346046 0.145 Uiso 1 1 calc R U . . .
H11B H 0.755266 0.269119 0.395360 0.145 Uiso 1 1 calc R U . . .
H11C H 0.735733 0.366855 0.393354 0.145 Uiso 1 1 calc R U . . .
C12 C 0.74836(13) 0.1753(7) 0.2594(3) 0.087(2) Uani 1 1 d . . . . .
H12A H 0.738444 0.147297 0.223036 0.131 Uiso 1 1 calc R U . . .
H12B H 0.755453 0.119293 0.285345 0.131 Uiso 1 1 calc R U . . .
H12C H 0.763548 0.217361 0.244340 0.131 Uiso 1 1 calc R U . . .
C13 C 0.71133(13) 0.3578(6) 0.2549(4) 0.087(3) Uani 1 1 d . . . . .
H13A H 0.726569 0.391335 0.233271 0.131 Uiso 1 1 calc R U . . .
H13B H 0.701350 0.408195 0.280132 0.131 Uiso 1 1 calc R U . . .
H13C H 0.699048 0.327683 0.223426 0.131 Uiso 1 1 calc R U . . .
C14 C 0.68833(12) -0.0327(5) 0.4693(3) 0.0691(17) Uani 1 1 d . . . . .
H14A H 0.669972 -0.041879 0.451876 0.104 Uiso 1 1 calc R U . . .
H14B H 0.687443 0.011741 0.506564 0.104 Uiso 1 1 calc R U . . .
H14C H 0.695815 -0.099138 0.481532 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7205(2) -0.0755(6) 0.3514(4) 0.105(3) Uani 1 1 d . . . . .
H15A H 0.729229 -0.045621 0.313956 0.157 Uiso 1 1 calc R U . . .
H15B H 0.704133 -0.112860 0.338457 0.157 Uiso 1 1 calc R U . . .
H15C H 0.733278 -0.122542 0.372041 0.157 Uiso 1 1 calc R U . . .
C16 C 0.74318(12) 0.0680(7) 0.4490(3) 0.089(2) Uani 1 1 d . . . . .
H16A H 0.755741 0.098328 0.418254 0.134 Uiso 1 1 calc R U . . .
H16B H 0.751783 0.008372 0.468634 0.134 Uiso 1 1 calc R U . . .
H16C H 0.738784 0.118331 0.481740 0.134 Uiso 1 1 calc R U . . .
C25 C 0.66784(12) 0.3989(5) 0.7144(3) 0.0628(15) Uani 1 1 d . . . . .
H25A H 0.677426 0.343880 0.737494 0.075 Uiso 1 1 calc R U . . .
H25B H 0.665609 0.457649 0.743401 0.075 Uiso 1 1 calc R U . . .
C26 C 0.68414(11) 0.4303(5) 0.6578(3) 0.0638(16) Uani 1 1 d . . . . .
H26A H 0.702613 0.451862 0.671192 0.077 Uiso 1 1 calc R U . . .
H26B H 0.686008 0.372060 0.628322 0.077 Uiso 1 1 calc R U . . .
C27 C 0.68615(11) 0.5582(5) 0.5793(3) 0.0663(16) Uani 1 1 d . . . . .
H27A H 0.686786 0.513668 0.541534 0.080 Uiso 1 1 calc R U . . .
H27B H 0.705055 0.570153 0.594025 0.080 Uiso 1 1 calc R U . . .
C28 C 0.67302(12) 0.6563(6) 0.5633(3) 0.0711(18) Uani 1 1 d . . . . .
H28A H 0.671969 0.699616 0.601600 0.085 Uiso 1 1 calc R U . . .
H28B H 0.684122 0.692580 0.531314 0.085 Uiso 1 1 calc R U . . .
C29 C 0.63289(14) 0.7336(6) 0.5232(4) 0.080(2) Uani 1 1 d . . . . .
H29A H 0.643285 0.769958 0.489984 0.095 Uiso 1 1 calc R U . . .
H29B H 0.631853 0.778045 0.561003 0.095 Uiso 1 1 calc R U . . .
C30 C 0.60486(14) 0.7097(6) 0.4999(3) 0.083(2) Uani 1 1 d . . . . .
H30A H 0.595957 0.772866 0.484558 0.099 Uiso 1 1 calc R U . . .
H30B H 0.605915 0.661075 0.464090 0.099 Uiso 1 1 calc R U . . .
C31 C 0.56177(13) 0.6470(6) 0.5317(4) 0.085(2) Uani 1 1 d . . . . .
H31A H 0.561330 0.598973 0.495526 0.102 Uiso 1 1 calc R U . . .
H31B H 0.552849 0.711250 0.518429 0.102 Uiso 1 1 calc R U . . .
C32 C 0.54689(13) 0.6023(6) 0.5863(4) 0.086(2) Uani 1 1 d . . . . .
H32A H 0.547715 0.649572 0.622752 0.103 Uiso 1 1 calc R U . . .
H32B H 0.527503 0.592013 0.574876 0.103 Uiso 1 1 calc R U . . .
C33 C 0.54422(13) 0.4611(6) 0.6525(4) 0.081(2) Uani 1 1 d . . . . .
H33A H 0.525336 0.446303 0.638682 0.098 Uiso 1 1 calc R U . . .
H33B H 0.543395 0.507344 0.689507 0.098 Uiso 1 1 calc R U . . .
C34 C 0.55841(14) 0.3637(6) 0.6704(4) 0.079(2) Uani 1 1 d . . . . .
H34A H 0.547731 0.327119 0.703029 0.095 Uiso 1 1 calc R U . . .
H34B H 0.560123 0.318931 0.632885 0.095 Uiso 1 1 calc R U . . .
C35 C 0.59820(15) 0.3045(5) 0.7213(4) 0.080(2) Uani 1 1 d . . . . .
H35A H 0.600861 0.250570 0.689105 0.096 Uiso 1 1 calc R U . . .
H35B H 0.587187 0.275719 0.756290 0.096 Uiso 1 1 calc R U . . .
C36 C 0.62504(16) 0.3388(6) 0.7459(3) 0.081(2) Uani 1 1 d . . . . .
H36A H 0.622611 0.399067 0.773561 0.097 Uiso 1 1 calc R U . . .
H36B H 0.633547 0.283723 0.771179 0.097 Uiso 1 1 calc R U . . .
O2 O 0.59133(7) 0.0692(4) 0.23707(16) 0.0643(10) Uani 0.613(11) 1 d D U P A 1
C17 C 0.5672(2) 0.0097(17) 0.2534(7) 0.072(2) Uani 0.613(11) 1 d D U P A 1
H17A H 0.563412 0.012661 0.299415 0.086 Uiso 0.613(11) 1 calc R U P A 1
H17B H 0.569172 -0.062415 0.240364 0.086 Uiso 0.613(11) 1 calc R U P A 1
C18 C 0.5454(2) 0.0619(11) 0.2163(5) 0.079(2) Uani 0.613(11) 1 d D U P A 1
H18A H 0.535402 0.111475 0.243081 0.095 Uiso 0.613(11) 1 calc R U P A 1
H18B H 0.532228 0.011845 0.199041 0.095 Uiso 0.613(11) 1 calc R U P A 1
C19 C 0.5603(2) 0.1154(12) 0.1640(6) 0.087(3) Uani 0.613(11) 1 d D U P A 1
H19A H 0.558481 0.190310 0.168433 0.104 Uiso 0.613(11) 1 calc R U P A 1
H19B H 0.552825 0.095067 0.122297 0.104 Uiso 0.613(11) 1 calc R U P A 1
C20 C 0.5905(2) 0.0837(11) 0.1693(4) 0.072(2) Uani 0.613(11) 1 d D U P A 1
H20A H 0.594429 0.019977 0.145871 0.087 Uiso 0.613(11) 1 calc R U P A 1
H20B H 0.603018 0.138402 0.155110 0.087 Uiso 0.613(11) 1 calc R U P A 1
O2B O 0.59133(7) 0.0692(4) 0.23707(16) 0.0643(10) Uani 0.387(11) 1 d D U P A 2
C17B C 0.5646(4) 0.027(3) 0.2535(9) 0.072(3) Uani 0.387(11) 1 d D U P A 2
H17C H 0.552849 0.079852 0.273306 0.087 Uiso 0.387(11) 1 calc R U P A 2
H17D H 0.566347 -0.031274 0.282787 0.087 Uiso 0.387(11) 1 calc R U P A 2
C18B C 0.5533(4) -0.0057(17) 0.1911(8) 0.082(3) Uani 0.387(11) 1 d D U P A 2
H18C H 0.559478 -0.075411 0.180296 0.098 Uiso 0.387(11) 1 calc R U P A 2
H18D H 0.533090 -0.004530 0.191555 0.098 Uiso 0.387(11) 1 calc R U P A 2
C19B C 0.5642(4) 0.0703(17) 0.1451(7) 0.076(3) Uani 0.387(11) 1 d D U P A 2
H19C H 0.549664 0.118409 0.132165 0.091 Uiso 0.387(11) 1 calc R U P A 2
H19D H 0.571165 0.035345 0.106885 0.091 Uiso 0.387(11) 1 calc R U P A 2
C20B C 0.5871(4) 0.1272(16) 0.1784(7) 0.076(3) Uani 0.387(11) 1 d D U P A 2
H20C H 0.603881 0.127569 0.152217 0.091 Uiso 0.387(11) 1 calc R U P A 2
H20D H 0.581807 0.198483 0.187655 0.091 Uiso 0.387(11) 1 calc R U P A 2
O3 O 0.64929(7) 0.0436(3) 0.21991(16) 0.0535(9) Uani 1 1 d . . . B 1
C21 C 0.67076(14) 0.0875(5) 0.1823(3) 0.0705(17) Uani 1 1 d . . . B 1
H21A H 0.679474 0.145252 0.204710 0.085 Uiso 1 1 calc R U . B 1
H21B H 0.663646 0.111959 0.141104 0.085 Uiso 1 1 calc R U . B 1
C22 C 0.6907(2) 0.0011(7) 0.1730(5) 0.113(3) Uani 1 1 d . . . B 1
H22A H 0.699111 0.005088 0.130536 0.135 Uiso 1 1 calc R U . B 1
H22B H 0.705267 0.004033 0.205344 0.135 Uiso 1 1 calc R U . B 1
C23 C 0.6745(2) -0.0955(7) 0.1796(5) 0.114(3) Uani 1 1 d . . . B 1
H23A H 0.673370 -0.131973 0.138670 0.137 Uiso 1 1 calc R U . B 1
H23B H 0.682877 -0.141231 0.211464 0.137 Uiso 1 1 calc R U . B 1
C24 C 0.6477(2) -0.0619(6) 0.2001(4) 0.111(3) Uani 1 1 d . . . B 1
H24A H 0.634545 -0.068818 0.164818 0.133 Uiso 1 1 calc R U . B 1
H24B H 0.641382 -0.104840 0.235677 0.133 Uiso 1 1 calc R U . B 1
O10 O 0.500000 0.2655(5) 0.750000 0.0769(18) Uani 1 2 d DS T P . .
C37 C 0.4876(2) 0.2106(7) 0.7012(5) 0.113(3) Uani 1 1 d D . . . .
H37A H 0.473303 0.166114 0.719495 0.135 Uiso 1 1 calc R U . . .
H37B H 0.501358 0.166132 0.681000 0.135 Uiso 1 1 calc R U . . .
C38 C 0.4752(2) 0.2757(8) 0.6526(4) 0.112(3) Uani 1 1 d D . . . .
H38A H 0.489516 0.313553 0.630404 0.168 Uiso 1 1 calc R U . . .
H38B H 0.462603 0.323905 0.672687 0.168 Uiso 1 1 calc R U . . .
H38C H 0.465190 0.233232 0.622318 0.168 Uiso 1 1 calc R U . . .
O11 O 0.7294(6) 0.7267(17) 0.4785(10) 0.079(4) Uani 0.291(13) 1 d D U P C -1
C39 C 0.7358(5) 0.674(2) 0.4235(12) 0.094(6) Uani 0.291(13) 1 d D U P C -1
H39A H 0.747675 0.615826 0.434332 0.113 Uiso 0.291(13) 1 calc R U P C -1
H39B H 0.746298 0.720180 0.395298 0.113 Uiso 0.291(13) 1 calc R U P C -1
C40 C 0.7119(7) 0.637(2) 0.3890(14) 0.118(9) Uani 0.291(13) 1 d D U P C -1
H40A H 0.714433 0.648147 0.343567 0.177 Uiso 0.291(13) 1 calc R U P C -1
H40B H 0.695618 0.672866 0.403489 0.177 Uiso 0.291(13) 1 calc R U P C -1
H40C H 0.709756 0.563347 0.396967 0.177 Uiso 0.291(13) 1 calc R U P C -1
C41 C 0.7507(6) 0.770(3) 0.5146(14) 0.075(4) Uani 0.291(13) 1 d D U P C -1
H41A H 0.759150 0.825307 0.489673 0.090 Uiso 0.291(13) 1 calc R U P C -1
H41B H 0.764751 0.717025 0.521824 0.090 Uiso 0.291(13) 1 calc R U P C -1
C42 C 0.7424(6) 0.811(2) 0.5754(12) 0.075(5) Uani 0.291(13) 1 d D U P C -1
H42A H 0.730481 0.869837 0.568791 0.113 Uiso 0.291(13) 1 calc R U P C -1
H42B H 0.758552 0.831672 0.599350 0.113 Uiso 0.291(13) 1 calc R U P C -1
H42C H 0.732488 0.758235 0.599154 0.113 Uiso 0.291(13) 1 calc R U P C -1
O11B O 0.7518(5) 0.829(2) 0.5641(14) 0.076(5) Uani 0.209(13) 1 d D U P C -2
C39B C 0.7731(6) 0.889(2) 0.5896(16) 0.083(6) Uani 0.209(13) 1 d D U P C -2
H39C H 0.766619 0.920652 0.629456 0.099 Uiso 0.209(13) 1 calc R U P C -2
H39D H 0.777120 0.945233 0.559559 0.099 Uiso 0.209(13) 1 calc R U P C -2
C40B C 0.7982(6) 0.835(3) 0.6026(17) 0.099(9) Uani 0.209(13) 1 d D U P C -2
H40D H 0.804306 0.799402 0.564151 0.149 Uiso 0.209(13) 1 calc R U P C -2
H40E H 0.795082 0.784359 0.636199 0.149 Uiso 0.209(13) 1 calc R U P C -2
H40F H 0.812311 0.882892 0.616225 0.149 Uiso 0.209(13) 1 calc R U P C -2
C41B C 0.7573(12) 0.778(5) 0.508(2) 0.076(5) Uani 0.209(13) 1 d D U P C -2
H41C H 0.773913 0.735781 0.514140 0.091 Uiso 0.209(13) 1 calc R U P C -2
H41D H 0.761550 0.828960 0.474887 0.091 Uiso 0.209(13) 1 calc R U P C -2
C42B C 0.7358(13) 0.712(5) 0.484(3) 0.078(6) Uani 0.209(13) 1 d D U P C -2
H42D H 0.722719 0.752446 0.459761 0.118 Uiso 0.209(13) 1 calc R U P C -2
H42E H 0.726451 0.679337 0.519822 0.118 Uiso 0.209(13) 1 calc R U P C -2
H42F H 0.743719 0.659134 0.456814 0.118 Uiso 0.209(13) 1 calc R U P C -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'
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'
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
_geom_angle_publ_flag
O1 U1 O3 144.61(10) . . ?
O1 U1 O2B 147.15(11) . . ?
O1 U1 O2 147.15(11) . . ?
O3 U1 O2 68.06(12) . . ?
O1 U1 I2 94.13(7) . . ?
O3 U1 I2 85.41(9) . . ?
O2B U1 I2 83.53(10) . . ?
O2 U1 I2 83.53(10) . . ?
O1 U1 I1 99.34(7) . . ?
O3 U1 I1 85.78(9) . . ?
O2B U1 I1 83.11(10) . . ?
O2 U1 I1 83.11(10) . . ?
I2 U1 I1 166.017(13) . . ?
O1 U1 Si4 64.83(7) . . ?
O3 U1 Si4 79.78(9) . . ?
O2B U1 Si4 147.54(9) . . ?
O2 U1 Si4 147.54(9) . . ?
I2 U1 Si4 89.83(3) . . ?
I1 U1 Si4 99.25(3) . . ?
O1 U1 Si1 64.82(7) . . ?
O3 U1 Si1 150.52(8) . . ?
O2B U1 Si1 82.46(10) . . ?
O2 U1 Si1 82.46(10) . . ?
I2 U1 Si1 91.46(3) . . ?
I1 U1 Si1 90.88(3) . . ?
Si4 U1 Si1 129.59(4) . . ?
U1 I2 K1 158.24(2) . 6_565 ?
O5 K1 O7 120.95(13) . . ?
O5 K1 O9 119.42(13) . . ?
O7 K1 O9 119.22(13) . . ?
O5 K1 O6 60.65(12) . . ?
O7 K1 O6 61.26(13) . . ?
O9 K1 O6 176.57(13) . . ?
O5 K1 O8 174.24(13) . . ?
O7 K1 O8 60.50(13) . . ?
O9 K1 O8 60.19(13) . . ?
O6 K1 O8 119.35(13) . . ?
O5 K1 O4 59.25(12) . . ?
O7 K1 O4 179.29(14) . . ?
O9 K1 O4 60.50(13) . . ?
O6 K1 O4 119.06(13) . . ?
O8 K1 O4 119.38(13) . . ?
O5 K1 I2 78.02(8) . 6_566 ?
O7 K1 I2 93.33(11) . 6_566 ?
O9 K1 I2 92.37(10) . 6_566 ?
O6 K1 I2 90.98(9) . 6_566 ?
O8 K1 I2 107.65(9) . 6_566 ?
O4 K1 I2 86.05(9) . 6_566 ?
Si2 Si1 Si6 103.78(7) . . ?
Si2 Si1 Si5 105.45(8) . . ?
Si6 Si1 Si5 103.56(8) . . ?
Si2 Si1 U1 78.92(5) . . ?
Si6 Si1 U1 132.20(7) . . ?
Si5 Si1 U1 121.98(6) . . ?
O1 Si2 C2 108.6(2) . . ?
O1 Si2 C1 104.8(2) . . ?
C2 Si2 C1 105.5(3) . . ?
O1 Si2 Si1 100.51(11) . . ?
C2 Si2 Si1 120.64(19) . . ?
C1 Si2 Si1 115.45(19) . . ?
O1 Si3 C3 105.8(2) . . ?
O1 Si3 C4 108.0(2) . . ?
C3 Si3 C4 106.6(3) . . ?
O1 Si3 Si4 99.50(12) . . ?
C3 Si3 Si4 115.5(2) . . ?
C4 Si3 Si4 120.0(2) . . ?
Si3 Si4 Si8 103.89(7) . . ?
Si3 Si4 Si7 104.61(8) . . ?
Si8 Si4 Si7 105.32(8) . . ?
Si3 Si4 U1 79.88(5) . . ?
Si8 Si4 U1 116.90(7) . . ?
Si7 Si4 U1 135.26(6) . . ?
C6 Si5 C7 106.4(4) . . ?
C6 Si5 C5 106.0(3) . . ?
C7 Si5 C5 106.1(3) . . ?
C6 Si5 Si1 113.8(2) . . ?
C7 Si5 Si1 109.3(3) . . ?
C5 Si5 Si1 114.7(2) . . ?
C9 Si6 C8 105.7(3) . . ?
C9 Si6 C10 106.6(3) . . ?
C8 Si6 C10 106.7(3) . . ?
C9 Si6 Si1 112.33(19) . . ?
C8 Si6 Si1 115.7(2) . . ?
C10 Si6 Si1 109.2(2) . . ?
C13 Si7 C11 106.4(4) . . ?
C13 Si7 C12 107.0(3) . . ?
C11 Si7 C12 105.5(4) . . ?
C13 Si7 Si4 111.5(2) . . ?
C11 Si7 Si4 115.1(2) . . ?
C12 Si7 Si4 110.8(3) . . ?
C15 Si8 C16 106.9(4) . . ?
C15 Si8 C14 106.6(4) . . ?
C16 Si8 C14 106.9(3) . . ?
C15 Si8 Si4 108.0(2) . . ?
C16 Si8 Si4 114.7(3) . . ?
C14 Si8 Si4 113.32(19) . . ?
Si2 O1 Si3 137.14(18) . . ?
Si2 O1 U1 111.36(14) . . ?
Si3 O1 U1 111.43(14) . . ?
C25 O4 C36 111.6(5) . . ?
C25 O4 K1 110.5(3) . . ?
C36 O4 K1 108.6(4) . . ?
C26 O5 C27 114.3(4) . . ?
C26 O5 K1 121.1(3) . . ?
C27 O5 K1 118.3(3) . . ?
C28 O6 C29 111.7(5) . . ?
C28 O6 K1 111.8(3) . . ?
C29 O6 K1 112.5(4) . . ?
C30 O7 C31 112.8(5) . . ?
C30 O7 K1 115.6(4) . . ?
C31 O7 K1 116.7(4) . . ?
C32 O8 C33 111.1(5) . . ?
C32 O8 K1 113.7(4) . . ?
C33 O8 K1 115.2(4) . . ?
C34 O9 C35 113.7(5) . . ?
C34 O9 K1 115.6(4) . . ?
C35 O9 K1 116.6(4) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si2 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 . . ?
Si5 C5 H5A 109.5 . . ?
Si5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si5 C6 H6A 109.5 . . ?
Si5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si5 C7 H7A 109.5 . . ?
Si5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si6 C8 H8A 109.5 . . ?
Si6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si6 C9 H9A 109.5 . . ?
Si6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si6 C10 H10A 109.5 . . ?
Si6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si7 C11 H11A 109.5 . . ?
Si7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si7 C12 H12A 109.5 . . ?
Si7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si7 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 . . ?
Si8 C14 H14A 109.5 . . ?
Si8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si8 C15 H15A 109.5 . . ?
Si8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si8 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 . . ?
O4 C25 C26 109.0(5) . . ?
O4 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
O4 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O5 C26 C25 108.8(5) . . ?
O5 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
O5 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O5 C27 C28 108.3(5) . . ?
O5 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O5 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O6 C28 C27 110.4(6) . . ?
O6 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O6 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
O6 C29 C30 108.5(6) . . ?
O6 C29 H29A 110.0 . . ?
C30 C29 H29A 110.0 . . ?
O6 C29 H29B 110.0 . . ?
C30 C29 H29B 110.0 . . ?
H29A C29 H29B 108.4 . . ?
O7 C30 C29 109.6(5) . . ?
O7 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
O7 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
O7 C31 C32 109.5(6) . . ?
O7 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
O7 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O8 C32 C31 109.6(6) . . ?
O8 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
O8 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
O8 C33 C34 109.0(5) . . ?
O8 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O8 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O9 C34 C33 108.4(6) . . ?
O9 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O9 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
O9 C35 C36 109.3(6) . . ?
O9 C35 H35A 109.8 . . ?
C36 C35 H35A 109.8 . . ?
O9 C35 H35B 109.8 . . ?
C36 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O4 C36 C35 108.8(6) . . ?
O4 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
O4 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C20 O2 C17 106.4(7) . . ?
C20 O2 U1 130.1(5) . . ?
C17 O2 U1 123.4(5) . . ?
O2 C17 C18 102.3(9) . . ?
O2 C17 H17A 111.3 . . ?
C18 C17 H17A 111.3 . . ?
O2 C17 H17B 111.3 . . ?
C18 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C17 C18 C19 104.5(8) . . ?
C17 C18 H18A 110.8 . . ?
C19 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
C18 C19 C20 106.8(9) . . ?
C18 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
O2 C20 C19 97.7(8) . . ?
O2 C20 H20A 112.2 . . ?
C19 C20 H20A 112.2 . . ?
O2 C20 H20B 112.2 . . ?
C19 C20 H20B 112.2 . . ?
H20A C20 H20B 109.8 . . ?
C17B O2B C20B 105.6(11) . . ?
C17B O2B U1 124.3(8) . . ?
C20B O2B U1 120.9(6) . . ?
O2B C17B C18B 103.4(13) . . ?
O2B C17B H17C 111.1 . . ?
C18B C17B H17C 111.1 . . ?
O2B C17B H17D 111.1 . . ?
C18B C17B H17D 111.1 . . ?
H17C C17B H17D 109.1 . . ?
C19B C18B C17B 104.4(12) . . ?
C19B C18B H18C 110.9 . . ?
C17B C18B H18C 110.9 . . ?
C19B C18B H18D 110.9 . . ?
C17B C18B H18D 110.9 . . ?
H18C C18B H18D 108.9 . . ?
C18B C19B C20B 107.1(11) . . ?
C18B C19B H19C 110.3 . . ?
C20B C19B H19C 110.3 . . ?
C18B C19B H19D 110.3 . . ?
C20B C19B H19D 110.3 . . ?
H19C C19B H19D 108.6 . . ?
O2B C20B C19B 103.8(11) . . ?
O2B C20B H20C 111.0 . . ?
C19B C20B H20C 111.0 . . ?
O2B C20B H20D 111.0 . . ?
C19B C20B H20D 111.0 . . ?
H20C C20B H20D 109.0 . . ?
C21 O3 C24 105.1(5) . . ?
C21 O3 U1 125.9(3) . . ?
C24 O3 U1 127.5(4) . . ?
O3 C21 C22 104.2(6) . . ?
O3 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
O3 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
C23 C22 C21 106.2(7) . . ?
C23 C22 H22A 110.5 . . ?
C21 C22 H22A 110.5 . . ?
C23 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C24 C23 C22 104.5(7) . . ?
C24 C23 H23A 110.9 . . ?
C22 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
C22 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
O3 C24 C23 109.2(7) . . ?
O3 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
O3 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C37 O10 C37 118.0(10) . 2_656 ?
O10 C37 C38 113.4(7) . . ?
O10 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
O10 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 O11 C41 119.0(18) . . ?
O11 C39 C40 113.8(17) . . ?
O11 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
O11 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 C41 C42 114.8(16) . . ?
O11 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
O11 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41B O11B C39B 116.7(19) . . ?
O11B C39B C40B 115.0(17) . . ?
O11B C39B H39C 108.5 . . ?
C40B C39B H39C 108.5 . . ?
O11B C39B H39D 108.5 . . ?
C40B C39B H39D 108.5 . . ?
H39C C39B H39D 107.5 . . ?
C39B C40B H40D 109.5 . . ?
C39B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O11B C41B C42B 116.0(17) . . ?
O11B C41B H41C 108.3 . . ?
C42B C41B H41C 108.3 . . ?
O11B C41B H41D 108.3 . . ?
C42B C41B H41D 108.3 . . ?
H41C C41B H41D 107.4 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 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 O1 2.553(3) . ?
U1 O3 2.578(3) . ?
U1 O2B 2.579(3) . ?
U1 O2 2.579(3) . ?
U1 I2 3.0845(10) . ?
U1 I1 3.1086(11) . ?
U1 Si4 3.1377(15) . ?
U1 Si1 3.1713(14) . ?
I2 K1 3.3535(13) 6_565 ?
K1 O5 2.731(4) . ?
K1 O7 2.760(4) . ?
K1 O9 2.767(4) . ?
K1 O6 2.786(4) . ?
K1 O8 2.797(4) . ?
K1 O4 2.871(4) . ?
Si1 Si2 2.3123(18) . ?
Si1 Si6 2.3348(18) . ?
Si1 Si5 2.348(2) . ?
Si2 O1 1.703(3) . ?
Si2 C2 1.862(6) . ?
Si2 C1 1.877(6) . ?
Si3 O1 1.709(3) . ?
Si3 C3 1.876(6) . ?
Si3 C4 1.877(5) . ?
Si3 Si4 2.3080(19) . ?
Si4 Si8 2.333(2) . ?
Si4 Si7 2.339(2) . ?
Si5 C6 1.875(7) . ?
Si5 C7 1.880(7) . ?
Si5 C5 1.899(6) . ?
Si6 C9 1.873(7) . ?
Si6 C8 1.886(6) . ?
Si6 C10 1.889(6) . ?
Si7 C13 1.869(6) . ?
Si7 C11 1.869(7) . ?
Si7 C12 1.871(7) . ?
Si8 C15 1.859(8) . ?
Si8 C16 1.881(7) . ?
Si8 C14 1.888(6) . ?
O4 C25 1.412(7) . ?
O4 C36 1.417(8) . ?
O5 C26 1.400(7) . ?
O5 C27 1.409(7) . ?
O6 C28 1.424(7) . ?
O6 C29 1.439(8) . ?
O7 C30 1.413(7) . ?
O7 C31 1.427(7) . ?
O8 C32 1.407(8) . ?
O8 C33 1.411(7) . ?
O9 C34 1.409(8) . ?
O9 C35 1.409(8) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 . ?
C25 C26 1.496(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.476(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.493(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.485(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.502(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.485(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O2 C20 1.445(9) . ?
O2 C17 1.460(10) . ?
C17 C18 1.491(16) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.502(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.542(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O2B C17B 1.465(14) . ?
O2B C20B 1.469(13) . ?
C17B C18B 1.49(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B C19B 1.490(17) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.522(16) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
O3 C21 1.441(7) . ?
O3 C24 1.447(8) . ?
C21 C22 1.508(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.500(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.451(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O10 C37 1.396(9) . ?
O10 C37 1.396(9) 2_656 ?
C37 C38 1.466(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O11 C39 1.386(17) . ?
O11 C41 1.409(18) . ?
C39 C40 1.465(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.450(18) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O11B C41B 1.392(19) . ?
O11B C39B 1.417(18) . ?
C39B C40B 1.453(19) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B C42B 1.45(2) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 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
C2 Si2 O1 Si3 28.1(4) . . . . ?
C1 Si2 O1 Si3 -84.3(3) . . . . ?
Si1 Si2 O1 Si3 155.7(3) . . . . ?
C2 Si2 O1 U1 -148.5(2) . . . . ?
C1 Si2 O1 U1 99.1(2) . . . . ?
Si1 Si2 O1 U1 -20.94(15) . . . . ?
C3 Si3 O1 Si2 -77.2(4) . . . . ?
C4 Si3 O1 Si2 36.7(4) . . . . ?
Si4 Si3 O1 Si2 162.7(3) . . . . ?
C3 Si3 O1 U1 99.4(3) . . . . ?
C4 Si3 O1 U1 -146.7(2) . . . . ?
Si4 Si3 O1 U1 -20.71(15) . . . . ?
C36 O4 C25 C26 -176.6(5) . . . . ?
K1 O4 C25 C26 -55.7(5) . . . . ?
C27 O5 C26 C25 170.7(5) . . . . ?
K1 O5 C26 C25 -37.4(5) . . . . ?
O4 C25 C26 O5 62.2(6) . . . . ?
C26 O5 C27 C28 -165.7(5) . . . . ?
K1 O5 C27 C28 41.6(6) . . . . ?
C29 O6 C28 C27 179.7(5) . . . . ?
K1 O6 C28 C27 52.6(6) . . . . ?
O5 C27 C28 O6 -62.7(7) . . . . ?
C28 O6 C29 C30 -178.5(6) . . . . ?
K1 O6 C29 C30 -51.7(6) . . . . ?
C31 O7 C30 C29 176.8(6) . . . . ?
K1 O7 C30 C29 -45.4(8) . . . . ?
O6 C29 C30 O7 65.2(8) . . . . ?
C30 O7 C31 C32 -179.9(7) . . . . ?
K1 O7 C31 C32 42.7(8) . . . . ?
C33 O8 C32 C31 -176.9(6) . . . . ?
K1 O8 C32 C31 51.1(7) . . . . ?
O7 C31 C32 O8 -62.5(8) . . . . ?
C32 O8 C33 C34 -177.4(6) . . . . ?
K1 O8 C33 C34 -46.2(7) . . . . ?
C35 O9 C34 C33 171.1(6) . . . . ?
K1 O9 C34 C33 -50.1(7) . . . . ?
O8 C33 C34 O9 63.8(8) . . . . ?
C34 O9 C35 C36 -178.9(6) . . . . ?
K1 O9 C35 C36 42.7(7) . . . . ?
C25 O4 C36 C35 179.1(5) . . . . ?
K1 O4 C36 C35 57.2(6) . . . . ?
O9 C35 C36 O4 -68.8(8) . . . . ?
C20 O2 C17 C18 -45.2(17) . . . . ?
U1 O2 C17 C18 137.0(9) . . . . ?
O2 C17 C18 C19 22.5(17) . . . . ?
C17 C18 C19 C20 5.0(16) . . . . ?
C17 O2 C20 C19 46.3(15) . . . . ?
U1 O2 C20 C19 -136.1(8) . . . . ?
C18 C19 C20 O2 -30.5(14) . . . . ?
C20B O2B C17B C18B 41(3) . . . . ?
U1 O2B C17B C18B -172.4(13) . . . . ?
O2B C17B C18B C19B -34(3) . . . . ?
C17B C18B C19B C20B 15(3) . . . . ?
C17B O2B C20B C19B -31(3) . . . . ?
U1 O2B C20B C19B -179.2(13) . . . . ?
C18B C19B C20B O2B 10(2) . . . . ?
C24 O3 C21 C22 -33.0(8) . . . . ?
U1 O3 C21 C22 133.5(6) . . . . ?
O3 C21 C22 C23 25.0(9) . . . . ?
C21 C22 C23 C24 -7.2(11) . . . . ?
C21 O3 C24 C23 29.8(10) . . . . ?
U1 O3 C24 C23 -136.4(6) . . . . ?
C22 C23 C24 O3 -13.5(11) . . . . ?
C37 O10 C37 C38 180.0(10) 2_656 . . . ?
C41 O11 C39 C40 -178(3) . . . . ?
C39 O11 C41 C42 -172(3) . . . . ?
C41B O11B C39B C40B -58(5) . . . . ?
C39B O11B C41B C42B 177(4) . . . . ?
