#------------------------------------------------------------------------------
#$Date: 2019-11-02 05:46:03 +0200 (Sat, 02 Nov 2019) $
#$Revision: 220742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/74/4127473.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_4127473
loop_
_publ_author_name
'Falcone, Marta'
'Scopelliti, Rosario'
'Mazzanti, Marinella'
_publ_section_title
;
 CO₂ and CO/H₂ Conversion to Methoxide by a
 Uranium(IV) Hydride.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9570
_journal_page_last               9577
_journal_paper_doi               10.1021/jacs.9b02235
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C73 H162 K2 O26 Si6 U2'
_chemical_formula_sum            'C73 H162 K2 O26 Si6 U2'
_chemical_formula_weight         2178.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.5652(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.26268(13)
_cell_length_b                   17.70163(18)
_cell_length_c                   21.97679(18)
_cell_measurement_reflns_used    29871
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      76.4990
_cell_measurement_theta_min      4.3900
_cell_volume                     5546.47(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury 4.0.0 (CCDC, 2018)'
_computing_publication_material  'CIFTab (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -67.00  30.00   1.00    1.00    --  -43.01  57.00  30.00   97
  2  ω    -59.00 -11.00   1.00    1.00    --  -43.01  37.00-180.00   48
  3  ω   -109.00 -17.00   1.00    1.00    --  -43.01 -57.00-120.00   92
  4  ω     13.00  81.00   1.00    1.00    --   43.01 -99.00-150.00   68
  5  ω     52.00  78.00   1.00    4.00    --  112.00 -77.00-180.00   26
  6  ω     83.00 108.00   1.00    4.00    --  112.00 -77.00-180.00   25
  7  ω     70.00 116.00   1.00    4.00    --  112.00-111.00-150.00   46
  8  ω     50.00 114.00   1.00    4.00    --  112.00-111.00 -60.00   64
  9  ω     70.00 113.00   1.00    4.00    --  112.00-111.00  30.00   43
 10  ω     68.00  94.00   1.00    4.00    --  112.00-111.00  60.00   26
 11  ω     56.00  89.00   1.00    4.00    --  112.00 -94.00 -30.00   33
 12  ω     40.00 115.00   1.00    4.00    --  112.00-111.00-120.00   75
 13  ω     39.00 112.00   1.00    4.00    --  112.00 -45.00 -60.00   73
 14  ω     94.00 178.00   1.00    4.00    --  112.00  30.00  30.00   84
 15  ω    134.00 173.00   1.00    4.00    --  112.00  61.00 -60.00   39
 16  ω    136.00 173.00   1.00    4.00    --  112.00  61.00-120.00   37
 17  ω    152.00 177.00   1.00    4.00    --  112.00  61.00-180.00   25
 18  ω    102.00 129.00   1.00    4.00    --  112.00  61.00-120.00   27
 19  ω     95.00 167.00   1.00    4.00    --  112.00  45.00 -30.00   72
 20  ω    118.00 146.00   1.00    4.00    --  112.00 111.00  90.00   28
 21  ω    113.00 178.00   1.00    4.00    --  112.00 111.00   0.00   65
 22  ω    101.00 157.00   1.00    4.00    --  112.00 111.00-150.00   56
 23  ω     84.00 169.00   1.00    4.00    --  112.00  61.00 -90.00   85
 24  ω     84.00 112.00   1.00    4.00    --  112.00  61.00 -60.00   28
 25  ω     85.00 140.00   1.00    4.00    --  112.00  61.00-180.00   55
 26  ω     29.00  55.00   1.00    4.00    --  112.00 -94.00-120.00   26
 27  ω     38.00  92.00   1.00    4.00    --  112.00-111.00-180.00   54
 28  ω     39.00 116.00   1.00    4.00    --  112.00-111.00 -30.00   77
 29  ω     36.00 115.00   1.00    4.00    --  112.00-111.00  90.00   79
 30  ω     43.00 116.00   1.00    4.00    --  112.00-111.00 150.00   73
 31  ω     30.00  89.00   1.00    4.00    --  112.00 -94.00  90.00   59
 32  ω    -86.00  -7.00   1.00    1.00    --  -43.01 125.00  60.00   79
 33  ω   -123.00 -87.00   1.00    1.00    --  -43.01 -99.00  30.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.768
_diffrn_reflns_theta_min         3.649
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.923
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.156
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       prism
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.171
_refine_diff_density_max         2.621
_refine_diff_density_min         -2.834
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.000066(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         11623
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0532
_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)+(0.0801P)²+20.7608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10895
_reflns_number_total             11623
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b02235_si_002.cif
_cod_data_source_block           mf457
_cod_database_code               4127473
_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   0.176
_shelx_estimated_absorpt_t_max   0.282
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.52130(2) 0.56627(2) 0.44270(2) 0.04613(9) Uani 1 1 d . . . . .
K1 K 0.57579(9) 0.68374(7) 0.31666(6) 0.0490(3) Uani 1 1 d . . . . .
Si1 Si 0.40596(17) 0.55224(18) 0.28464(13) 0.0858(7) Uani 1 1 d . . . . .
Si2 Si 0.49587(17) 0.77916(11) 0.44286(9) 0.0652(5) Uani 1 1 d . . . . .
Si3 Si 0.76309(12) 0.58219(12) 0.37778(11) 0.0642(5) Uani 1 1 d . . . . .
O1 O 0.4630(4) 0.5589(3) 0.3479(2) 0.0618(12) Uani 1 1 d . . . . .
O2 O 0.4484(5) 0.6189(4) 0.2427(3) 0.0921(17) Uani 1 1 d . U . . .
O3 O 0.2965(5) 0.5699(8) 0.2881(6) 0.182(4) Uani 1 1 d . U . . .
O4 O 0.4135(7) 0.4695(6) 0.2530(4) 0.124(2) Uani 1 1 d . U . . .
O21 O 0.4944(5) 0.6897(3) 0.4372(2) 0.0733(15) Uani 1 1 d . . . . .
O22 O 0.5586(8) 0.8123(6) 0.4989(4) 0.138(3) Uani 1 1 d D U . . .
O23 O 0.5472(5) 0.8073(3) 0.3814(3) 0.0889(16) Uani 1 1 d D U . . .
O24 O 0.3952(6) 0.8176(4) 0.4483(4) 0.113(2) Uani 1 1 d D U . . .
O41 O 0.6638(3) 0.5865(3) 0.4090(2) 0.0529(9) Uani 1 1 d . . . . .
O42 O 0.7498(3) 0.6301(3) 0.3145(3) 0.0644(11) Uani 1 1 d . U . . .
O43 O 0.7918(5) 0.4970(4) 0.3560(4) 0.0983(19) Uani 1 1 d . U . . .
O44 O 0.8513(5) 0.6125(5) 0.4173(4) 0.122(2) Uani 1 1 d . U . . .
O45 O 0.5126(9) 0.4446(6) 0.4618(4) 0.070(3) Uani 0.5 1 d . U P A 1
O46 O 0.4208(11) 0.5364(9) 0.5074(7) 0.100(4) Uani 0.5 1 d . U P A 2
C1 C 0.4168(7) 0.6498(6) 0.1839(4) 0.113(2) Uani 1 1 d D U . . .
C2 C 0.5041(9) 0.6829(8) 0.1552(5) 0.130(3) Uani 1 1 d D U . . .
H2A H 0.487098 0.704572 0.115402 0.195 Uiso 1 1 calc R U . . .
H2B H 0.530601 0.722399 0.181748 0.195 Uiso 1 1 calc R U . . .
H2C H 0.550710 0.642830 0.150091 0.195 Uiso 1 1 calc R U . . .
C3 C 0.3441(9) 0.7105(8) 0.1975(6) 0.142(4) Uani 1 1 d D U . . .
H3A H 0.320720 0.732942 0.159295 0.213 Uiso 1 1 calc R U . . .
H3B H 0.291747 0.687600 0.218911 0.213 Uiso 1 1 calc R U . . .
H3C H 0.373121 0.749772 0.223178 0.213 Uiso 1 1 calc R U . . .
C4 C 0.3738(9) 0.5871(8) 0.1440(5) 0.135(4) Uani 1 1 d D U . . .
H4A H 0.352873 0.608315 0.104777 0.202 Uiso 1 1 calc R U . . .
H4B H 0.421003 0.547924 0.137336 0.202 Uiso 1 1 calc R U . . .
H4C H 0.320162 0.564921 0.164452 0.202 Uiso 1 1 calc R U . . .
C5 C 0.2173(9) 0.5403(11) 0.3107(8) 0.198(4) Uani 1 1 d D U . . .
C6 C 0.1437(11) 0.5916(12) 0.3364(9) 0.226(6) Uani 1 1 d D U . . .
H6A H 0.091284 0.561092 0.350607 0.339 Uiso 1 1 calc R U . . .
H6B H 0.171045 0.620416 0.370510 0.339 Uiso 1 1 calc R U . . .
H6C H 0.120919 0.626460 0.304649 0.339 Uiso 1 1 calc R U . . .
C7 C 0.1637(12) 0.4930(13) 0.2665(9) 0.229(6) Uani 1 1 d D U . . .
H7A H 0.107393 0.473424 0.285672 0.343 Uiso 1 1 calc R U . . .
H7B H 0.145267 0.523552 0.230948 0.343 Uiso 1 1 calc R U . . .
H7C H 0.202785 0.450721 0.253622 0.343 Uiso 1 1 calc R U . . .
C8 C 0.2402(11) 0.4901(12) 0.3631(9) 0.213(5) Uani 1 1 d D U . . .
H8A H 0.182150 0.469085 0.378900 0.319 Uiso 1 1 calc R U . . .
H8B H 0.280674 0.448893 0.349781 0.319 Uiso 1 1 calc R U . . .
H8C H 0.272807 0.519207 0.395128 0.319 Uiso 1 1 calc R U . . .
C9 C 0.4916(12) 0.4162(9) 0.2465(5) 0.134(3) Uani 1 1 d D U . . .
C10 C 0.4694(13) 0.3710(9) 0.1902(6) 0.159(4) Uani 1 1 d D U . . .
H10A H 0.519579 0.334275 0.183807 0.238 Uiso 1 1 calc R U . . .
H10B H 0.409882 0.344180 0.195073 0.238 Uiso 1 1 calc R U . . .
H10C H 0.464041 0.404888 0.155081 0.238 Uiso 1 1 calc R U . . .
C11 C 0.4919(13) 0.3685(9) 0.3020(6) 0.158(4) Uani 1 1 d D U . . .
H11A H 0.542884 0.331507 0.300220 0.237 Uiso 1 1 calc R U . . .
H11B H 0.501143 0.400441 0.338034 0.237 Uiso 1 1 calc R U . . .
H11C H 0.431777 0.341946 0.304283 0.237 Uiso 1 1 calc R U . . .
C12 C 0.5814(10) 0.4579(9) 0.2413(6) 0.134(4) Uani 1 1 d D U . . .
H12A H 0.632917 0.421740 0.237013 0.201 Uiso 1 1 calc R U . . .
H12B H 0.577957 0.490846 0.205494 0.201 Uiso 1 1 calc R U . . .
H12C H 0.592680 0.488470 0.277920 0.201 Uiso 1 1 calc R U . . .
C21 C 0.5255(11) 0.8103(8) 0.5611(6) 0.159(3) Uani 1 1 d D U . . .
C22 C 0.4512(11) 0.7530(9) 0.5802(7) 0.164(4) Uani 1 1 d D U . . .
H22A H 0.437882 0.760109 0.623286 0.246 Uiso 1 1 calc R U . . .
H22B H 0.393646 0.760633 0.555577 0.246 Uiso 1 1 calc R U . . .
H22C H 0.474708 0.701665 0.573781 0.246 Uiso 1 1 calc R U . . .
C23 C 0.6154(12) 0.7928(11) 0.5925(9) 0.187(5) Uani 1 1 d D U . . .
H23A H 0.605893 0.789222 0.636389 0.280 Uiso 1 1 calc R U . . .
H23B H 0.639308 0.744544 0.577504 0.280 Uiso 1 1 calc R U . . .
H23C H 0.660713 0.832915 0.584453 0.280 Uiso 1 1 calc R U . . .
C24 C 0.4875(13) 0.8866(9) 0.5736(8) 0.187(5) Uani 1 1 d D U . . .
H24A H 0.464233 0.888214 0.615145 0.280 Uiso 1 1 calc R U . . .
H24B H 0.537241 0.924327 0.569395 0.280 Uiso 1 1 calc R U . . .
H24C H 0.435984 0.897758 0.544590 0.280 Uiso 1 1 calc R U . . .
C25 C 0.5771(7) 0.8807(5) 0.3629(4) 0.1016(19) Uani 1 1 d D U . . .
C26 C 0.4978(13) 0.9385(10) 0.3769(10) 0.108(3) Uani 0.518(11) 1 d D U P B 1
H26A H 0.437034 0.917576 0.363553 0.163 Uiso 0.518(11) 1 calc R U P B 1
H26B H 0.497466 0.948260 0.420792 0.163 Uiso 0.518(11) 1 calc R U P B 1
H26C H 0.509145 0.985817 0.355196 0.163 Uiso 0.518(11) 1 calc R U P B 1
C27 C 0.6048(17) 0.9267(10) 0.4221(8) 0.108(3) Uani 0.482(11) 1 d D U P B 2
H27A H 0.647842 0.896569 0.447774 0.162 Uiso 0.482(11) 1 calc R U P B 2
H27B H 0.635509 0.973947 0.410757 0.162 Uiso 0.482(11) 1 calc R U P B 2
H27C H 0.548166 0.938107 0.444685 0.162 Uiso 0.482(11) 1 calc R U P B 2
C28 C 0.6686(12) 0.9066(12) 0.3809(9) 0.111(3) Uani 0.518(11) 1 d D U P B 1
H28A H 0.678451 0.957460 0.364723 0.167 Uiso 0.518(11) 1 calc R U P B 1
H28B H 0.674215 0.907740 0.425404 0.167 Uiso 0.518(11) 1 calc R U P B 1
H28C H 0.715780 0.872203 0.364853 0.167 Uiso 0.518(11) 1 calc R U P B 1
C29 C 0.6749(12) 0.8673(12) 0.3356(9) 0.105(3) Uani 0.482(11) 1 d D U P B 2
H29A H 0.714121 0.838358 0.364477 0.157 Uiso 0.482(11) 1 calc R U P B 2
H29B H 0.667529 0.839032 0.297404 0.157 Uiso 0.482(11) 1 calc R U P B 2
H29C H 0.704682 0.916061 0.327596 0.157 Uiso 0.482(11) 1 calc R U P B 2
C30 C 0.5657(15) 0.8764(10) 0.2909(7) 0.104(3) Uani 0.518(11) 1 d D U P B 1
H30A H 0.502501 0.858554 0.279792 0.156 Uiso 0.518(11) 1 calc R U P B 1
H30B H 0.575411 0.926645 0.273517 0.156 Uiso 0.518(11) 1 calc R U P B 1
H30C H 0.612190 0.841237 0.275083 0.156 Uiso 0.518(11) 1 calc R U P B 1
C31 C 0.5145(15) 0.9225(11) 0.3242(9) 0.108(3) Uani 0.482(11) 1 d D U P B 2
H31A H 0.542578 0.971489 0.314727 0.163 Uiso 0.482(11) 1 calc R U P B 2
H31B H 0.502454 0.894300 0.286455 0.163 Uiso 0.482(11) 1 calc R U P B 2
H31C H 0.455290 0.930516 0.344910 0.163 Uiso 0.482(11) 1 calc R U P B 2
C32 C 0.3048(9) 0.8037(7) 0.4209(6) 0.135(3) Uani 1 1 d D U . . .
C33 C 0.3138(9) 0.7703(9) 0.3565(6) 0.140(4) Uani 1 1 d D U . . .
H33A H 0.251076 0.761209 0.338604 0.210 Uiso 1 1 calc R U . . .
H33B H 0.347594 0.805863 0.330920 0.210 Uiso 1 1 calc R U . . .
H33C H 0.348307 0.722451 0.359014 0.210 Uiso 1 1 calc R U . . .
C34 C 0.2539(11) 0.8811(9) 0.4192(9) 0.166(4) Uani 1 1 d D U . . .
H34A H 0.191109 0.874883 0.400662 0.249 Uiso 1 1 calc R U . . .
H34B H 0.248637 0.900417 0.460730 0.249 Uiso 1 1 calc R U . . .
H34C H 0.289840 0.916907 0.395040 0.249 Uiso 1 1 calc R U . . .
C35 C 0.2581(12) 0.7460(10) 0.4622(8) 0.163(4) Uani 1 1 d D U . . .
H35A H 0.195355 0.733965 0.445663 0.244 Uiso 1 1 calc R U . . .
H35B H 0.296071 0.699816 0.464088 0.244 Uiso 1 1 calc R U . . .
H35C H 0.253058 0.767106 0.503155 0.244 Uiso 1 1 calc R U . . .
C41 C 0.8075(6) 0.6384(5) 0.2616(4) 0.0857(17) Uani 1 1 d D U . . .
C42 C 0.7797(8) 0.7121(6) 0.2307(5) 0.106(3) Uani 1 1 d D U . . .
H42A H 0.817602 0.719396 0.194624 0.158 Uiso 1 1 calc R U . . .
H42B H 0.713185 0.710285 0.218464 0.158 Uiso 1 1 calc R U . . .
H42C H 0.790534 0.754142 0.259036 0.158 Uiso 1 1 calc R U . . .
C43 C 0.7756(9) 0.5766(6) 0.2148(6) 0.107(3) Uani 1 1 d D U . . .
H43A H 0.813222 0.580471 0.178335 0.160 Uiso 1 1 calc R U . . .
H43B H 0.784251 0.526455 0.233106 0.160 Uiso 1 1 calc R U . . .
H43C H 0.709189 0.583922 0.203691 0.160 Uiso 1 1 calc R U . . .
C44 C 0.9078(7) 0.6331(9) 0.2752(6) 0.124(3) Uani 1 1 d D U . . .
H44A H 0.942321 0.639195 0.237577 0.186 Uiso 1 1 calc R U . . .
H44B H 0.926432 0.672984 0.304046 0.186 Uiso 1 1 calc R U . . .
H44C H 0.922187 0.583644 0.293166 0.186 Uiso 1 1 calc R U . . .
C45 C 0.8303(9) 0.4348(7) 0.3937(8) 0.115(2) Uani 1 1 d . U . . .
C46 C 0.7876(10) 0.3651(7) 0.3594(7) 0.125(3) Uani 1 1 d . U . . .
H46A H 0.807415 0.365522 0.317069 0.188 Uiso 1 1 calc R U . . .
H46B H 0.809589 0.318559 0.379315 0.188 Uiso 1 1 calc R U . . .
H46C H 0.718998 0.367388 0.360336 0.188 Uiso 1 1 calc R U . . .
C47 C 0.9330(10) 0.4321(8) 0.3850(9) 0.142(4) Uani 1 1 d . U . . .
H47A H 0.945487 0.428569 0.341505 0.213 Uiso 1 1 calc R U . . .
H47B H 0.961997 0.478161 0.401733 0.213 Uiso 1 1 calc R U . . .
H47C H 0.959467 0.387950 0.406172 0.213 Uiso 1 1 calc R U . . .
C48 C 0.8053(12) 0.4402(7) 0.4580(7) 0.135(4) Uani 1 1 d . U . . .
H48A H 0.832694 0.397541 0.480575 0.202 Uiso 1 1 calc R U . . .
H48B H 0.829592 0.487664 0.475126 0.202 Uiso 1 1 calc R U . . .
H48C H 0.736875 0.439102 0.461048 0.202 Uiso 1 1 calc R U . . .
C49 C 0.8624(9) 0.6762(9) 0.4579(8) 0.134(3) Uani 1 1 d . U . . .
C50 C 0.9641(9) 0.6979(10) 0.4591(8) 0.152(4) Uani 1 1 d . U . . .
H50A H 0.973929 0.741138 0.486307 0.229 Uiso 1 1 calc R U . . .
H50B H 1.002050 0.655133 0.473732 0.229 Uiso 1 1 calc R U . . .
H50C H 0.982649 0.711538 0.417889 0.229 Uiso 1 1 calc R U . . .
C51 C 0.8003(9) 0.7407(9) 0.4390(8) 0.141(4) Uani 1 1 d . U . . .
H51A H 0.809742 0.782794 0.467508 0.212 Uiso 1 1 calc R U . . .
H51B H 0.815947 0.757085 0.397921 0.212 Uiso 1 1 calc R U . . .
H51C H 0.734634 0.724502 0.439272 0.212 Uiso 1 1 calc R U . . .
C52 C 0.8344(11) 0.6527(10) 0.5189(8) 0.153(4) Uani 1 1 d . U . . .
H52A H 0.841498 0.695359 0.547066 0.230 Uiso 1 1 calc R U . . .
H52B H 0.768719 0.636369 0.517215 0.230 Uiso 1 1 calc R U . . .
H52C H 0.874223 0.610810 0.533014 0.230 Uiso 1 1 calc R U . . .
C53 C 0.4253(17) 0.4403(10) 0.4426(8) 0.083(3) Uani 0.5 1 d . U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 -13 0.1128
-2 -10 -7 0.1229
2 -11 1 0.0968
1 -8 -10 0.1092
2 3 -14 0.0993
8 6 -5 0.1146
-3 11 -3 0.1094
-8 6 -1 0.1495
-8 -3 -4 0.1473
3 -7 10 0.0869
-2 -11 2 0.0974
0 10 -6 0.0941
-5 -1 -12 0.1315
5 -9 -4 0.1181
-2 3 14 0.0498
-8 2 8 0.1229
1 11 4 0.0728
8 0 -8 0.1183
6 4 9 0.0939
9 -1 2 0.1010
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
O45 U1 O45 73.3(5) 3_666 .
O46 U1 O41 155.8(5) . .
O45 U1 O41 124.6(4) 3_666 .
O45 U1 O41 106.3(4) . .
O46 U1 O21 99.4(4) . .
O45 U1 O21 95.6(3) 3_666 .
O45 U1 O21 164.4(4) . .
O41 U1 O21 88.96(19) . .
O46 U1 O1 111.8(5) . .
O45 U1 O1 144.2(4) 3_666 .
O45 U1 O1 95.7(3) . .
O41 U1 O1 91.12(18) . .
O21 U1 O1 87.0(2) . .
O45 U1 O46 63.2(5) 3_666 3_666
O45 U1 O46 31.1(5) . 3_666
O41 U1 O46 88.0(4) . 3_666
O21 U1 O46 151.1(5) . 3_666
O1 U1 O46 121.8(5) . 3_666
O46 U1 C53 61.7(7) . 3_666
O45 U1 C53 29.9(6) 3_666 3_666
O45 U1 C53 77.8(5) . 3_666
O41 U1 C53 94.8(5) . 3_666
O21 U1 C53 98.1(4) . 3_666
O1 U1 C53 172.2(4) . 3_666
O46 U1 C53 53.5(6) 3_666 3_666
O45 U1 C53 78.2(5) 3_666 .
O45 U1 C53 29.9(6) . .
O41 U1 C53 128.6(5) . .
O21 U1 C53 138.5(6) . .
O1 U1 C53 76.5(4) . .
C53 U1 C53 95.8(6) 3_666 .
O45 U1 U1 36.9(3) 3_666 3_666
O45 U1 U1 36.4(3) . 3_666
O41 U1 U1 121.84(11) . 3_666
O21 U1 U1 131.59(12) . 3_666
O1 U1 U1 124.42(13) . 3_666
C53 U1 U1 47.9(4) 3_666 3_666
C53 U1 U1 47.9(4) . 3_666
O46 U1 K1 146.6(4) . .
O45 U1 K1 149.3(3) 3_666 .
O45 U1 K1 137.3(3) . .
O41 U1 K1 54.81(12) . .
O21 U1 K1 54.94(12) . .
O1 U1 K1 52.49(13) . .
O46 U1 K1 139.4(4) 3_666 .
C53 U1 K1 135.3(4) 3_666 .
C53 U1 K1 128.4(4) . .
U1 U1 K1 173.47(2) 3_666 .
O23 K1 O42 117.5(2) . .
O23 K1 O2 124.9(2) . .
O42 K1 O2 117.2(2) . .
O23 K1 O1 114.69(17) . .
O42 K1 O1 105.24(16) . .
O2 K1 O1 55.17(18) . .
O23 K1 O41 100.54(18) . .
O42 K1 O41 54.38(15) . .
O2 K1 O41 116.32(18) . .
O1 K1 O41 66.88(14) . .
O23 K1 O21 53.99(15) . .
O42 K1 O21 115.01(17) . .
O2 K1 O21 106.7(2) . .
O1 K1 O21 64.25(16) . .
O41 K1 O21 64.22(14) . .
O23 K1 Si1 123.68(17) . .
O42 K1 Si1 114.20(13) . .
O2 K1 Si1 27.58(16) . .
O1 K1 Si1 27.59(11) . .
O41 K1 Si1 91.75(11) . .
O21 K1 Si1 85.09(14) . .
O23 K1 Si3 110.43(18) . .
O42 K1 Si3 27.17(12) . .
O2 K1 Si3 121.28(16) . .
O1 K1 Si3 86.45(12) . .
O41 K1 Si3 27.24(9) . .
O21 K1 Si3 89.34(12) . .
Si1 K1 Si3 105.15(7) . .
O23 K1 Si2 26.92(12) . .
O42 K1 Si2 121.03(13) . .
O2 K1 Si2 117.67(17) . .
O1 K1 Si2 89.13(12) . .
O41 K1 Si2 82.86(10) . .
O21 K1 Si2 27.13(10) . .
Si1 K1 Si2 104.47(7) . .
Si3 K1 Si2 102.11(6) . .
O23 K1 U1 91.37(12) . .
O42 K1 U1 91.65(12) . .
O2 K1 U1 93.63(15) . .
O1 K1 U1 38.61(10) . .
O41 K1 U1 38.27(9) . .
O21 K1 U1 38.43(9) . .
Si1 K1 U1 66.09(5) . .
Si3 K1 U1 65.04(4) . .
Si2 K1 U1 65.12(4) . .
O1 Si1 O3 114.8(5) . .
O1 Si1 O2 104.6(3) . .
O3 Si1 O2 105.4(6) . .
O1 Si1 O4 113.6(4) . .
O3 Si1 O4 105.9(6) . .
O2 Si1 O4 112.4(5) . .
O1 Si1 K1 55.19(19) . .
O3 Si1 K1 123.0(5) . .
O2 Si1 K1 49.4(2) . .
O4 Si1 K1 130.3(4) . .
O21 Si2 O24 114.9(4) . .
O21 Si2 O22 115.3(5) . .
O24 Si2 O22 105.5(5) . .
O21 Si2 O23 104.2(3) . .
O24 Si2 O23 110.9(4) . .
O22 Si2 O23 105.6(5) . .
O21 Si2 K1 57.06(18) . .
O24 Si2 K1 125.8(3) . .
O22 Si2 K1 126.9(4) . .
O23 Si2 K1 47.3(2) . .
O41 Si3 O44 116.4(4) . .
O41 Si3 O42 104.9(2) . .
O44 Si3 O42 111.0(5) . .
O41 Si3 O43 113.8(3) . .
O44 Si3 O43 105.5(4) . .
O42 Si3 O43 104.7(4) . .
O41 Si3 K1 57.06(17) . .
O44 Si3 K1 128.5(3) . .
O42 Si3 K1 47.92(16) . .
O43 Si3 K1 124.2(3) . .
Si1 O1 U1 171.2(3) . .
Si1 O1 K1 97.2(2) . .
U1 O1 K1 88.90(15) . .
C1 O2 Si1 131.5(6) . .
C1 O2 K1 124.5(6) . .
Si1 O2 K1 103.0(2) . .
C5 O3 Si1 140.4(14) . .
C9 O4 Si1 132.8(7) . .
Si2 O21 U1 167.0(4) . .
Si2 O21 K1 95.8(2) . .
U1 O21 K1 86.63(15) . .
C21 O22 Si2 121.3(10) . .
C25 O23 Si2 131.1(5) . .
C25 O23 K1 123.1(5) . .
Si2 O23 K1 105.8(3) . .
C32 O24 Si2 134.2(7) . .
Si3 O41 U1 166.6(3) . .
Si3 O41 K1 95.7(2) . .
U1 O41 K1 86.92(14) . .
C41 O42 Si3 132.7(5) . .
C41 O42 K1 121.9(5) . .
Si3 O42 K1 104.9(2) . .
C45 O43 Si3 128.0(8) . .
C49 O44 Si3 131.9(7) . .
C53 O45 U1 94.1(10) . 3_666
C53 O45 U1 93.1(10) . .
U1 O45 U1 106.7(5) 3_666 .
U1 O46 U1 106.3(6) . 3_666
O2 C1 C3 106.5(8) . .
O2 C1 C2 105.8(8) . .
C3 C1 C2 112.1(9) . .
O2 C1 C4 110.0(9) . .
C3 C1 C4 111.0(8) . .
C2 C1 C4 111.1(9) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O3 C5 C7 113.7(15) . .
O3 C5 C8 110.4(13) . .
C7 C5 C8 105.6(13) . .
O3 C5 C6 120.1(17) . .
C7 C5 C6 103.5(11) . .
C8 C5 C6 102.1(12) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O4 C9 C11 105.7(14) . .
O4 C9 C12 110.2(13) . .
C11 C9 C12 111.3(12) . .
O4 C9 C10 106.2(13) . .
C11 C9 C10 111.7(11) . .
C12 C9 C10 111.4(11) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O22 C21 C23 98.3(13) . .
O22 C21 C24 106.3(11) . .
C23 C21 C24 115.0(11) . .
O22 C21 C22 121.0(12) . .
C23 C21 C22 109.4(10) . .
C24 C21 C22 107.0(10) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C31 C25 O23 117.1(12) . .
C28 C25 O23 119.3(11) . .
C31 C25 C29 113.9(10) . .
O23 C25 C29 104.4(10) . .
C28 C25 C26 113.4(10) . .
O23 C25 C26 108.4(10) . .
C31 C25 C27 111.3(10) . .
O23 C25 C27 107.6(10) . .
C29 C25 C27 101.0(10) . .
C28 C25 C30 111.1(10) . .
O23 C25 C30 102.5(9) . .
C26 C25 C30 100.0(9) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C25 C31 H31A 109.5 . .
C25 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C25 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O24 C32 C35 105.5(11) . .
O24 C32 C33 110.9(9) . .
C35 C32 C33 109.6(13) . .
O24 C32 C34 105.9(11) . .
C35 C32 C34 113.2(12) . .
C33 C32 C34 111.5(12) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O42 C41 C44 113.9(9) . .
O42 C41 C42 107.4(7) . .
C44 C41 C42 112.9(9) . .
O42 C41 C43 107.2(7) . .
C44 C41 C43 110.9(9) . .
C42 C41 C43 103.9(9) . .
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 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C48 C45 O43 113.3(9) . .
C48 C45 C47 113.1(14) . .
O43 C45 C47 107.8(12) . .
C48 C45 C46 114.5(13) . .
O43 C45 C46 100.7(11) . .
C47 C45 C46 106.6(11) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O44 C49 C52 108.3(14) . .
O44 C49 C51 111.8(10) . .
C52 C49 C51 107.1(15) . .
O44 C49 C50 107.5(12) . .
C52 C49 C50 110.1(13) . .
C51 C49 C50 111.9(15) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O45 C53 U1 56.0(8) . 3_666
O45 C53 U1 57.0(8) . .
U1 C53 U1 84.2(6) 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O46 2.115(13) .
U1 O45 2.174(10) 3_666
U1 O45 2.198(10) .
U1 O41 2.212(4) .
U1 O21 2.221(5) .
U1 O1 2.226(5) .
U1 O46 2.266(14) 3_666
U1 C53 2.616(18) 3_666
U1 C53 2.617(18) .
U1 U1 3.5074(3) 3_666
U1 K1 3.5662(12) .
K1 O23 2.647(6) .
K1 O42 2.658(5) .
K1 O2 2.665(6) .
K1 O1 2.829(5) .
K1 O41 2.919(5) .
K1 O21 2.924(5) .
K1 Si1 3.419(3) .
K1 Si3 3.461(2) .
K1 Si2 3.466(2) .
Si1 O1 1.596(5) .
Si1 O3 1.596(9) .
Si1 O2 1.624(8) .
Si1 O4 1.626(10) .
Si2 O21 1.589(5) .
Si2 O24 1.596(7) .
Si2 O22 1.613(10) .
Si2 O23 1.631(6) .
Si3 O41 1.592(5) .
Si3 O44 1.602(7) .
Si3 O42 1.635(6) .
Si3 O43 1.637(7) .
O2 C1 1.463(10) .
O3 C5 1.351(19) .
O4 C9 1.47(2) .
O22 C21 1.458(11) .
O23 C25 1.432(10) .
O24 C32 1.430(13) .
O42 C41 1.450(9) .
O43 C45 1.474(13) .
O44 C49 1.443(15) .
O45 C53 1.31(3) .
C1 C3 1.528(13) .
C1 C2 1.528(13) .
C1 C4 1.531(12) .
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 C7 1.479(12) .
C5 C8 1.484(13) .
C5 C6 1.509(12) .
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 C11 1.482(14) .
C9 C12 1.485(14) .
C9 C10 1.500(13) .
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 .
C21 C23 1.472(12) .
C21 C24 1.484(12) .
C21 C22 1.533(12) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C31 1.423(14) .
C25 C28 1.428(14) .
C25 C29 1.551(14) .
C25 C26 1.561(14) .
C25 C27 1.576(15) .
C25 C30 1.586(14) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
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 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C35 1.531(12) .
C32 C33 1.543(11) .
C32 C34 1.550(11) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C41 C44 1.457(12) .
C41 C42 1.518(12) .
C41 C43 1.562(12) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C48 1.47(2) .
C45 C47 1.484(19) .
C45 C46 1.561(19) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C52 1.47(2) .
C49 C51 1.50(2) .
C49 C50 1.499(17) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 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_4
O3 Si1 O1 K1 -114.2(6) . .
O2 Si1 O1 K1 0.8(4) . .
O4 Si1 O1 K1 123.7(4) . .
O1 Si1 O2 C1 -169.3(8) . .
O3 Si1 O2 C1 -47.8(10) . .
O4 Si1 O2 C1 67.0(10) . .
K1 Si1 O2 C1 -168.4(11) . .
O1 Si1 O2 K1 -0.8(4) . .
O3 Si1 O2 K1 120.6(5) . .
O4 Si1 O2 K1 -124.6(4) . .
O1 Si1 O3 C5 -69.5(18) . .
O2 Si1 O3 C5 175.9(16) . .
O4 Si1 O3 C5 56.7(18) . .
K1 Si1 O3 C5 -132.8(16) . .
O1 Si1 O4 C9 -40.7(12) . .
O3 Si1 O4 C9 -167.5(12) . .
O2 Si1 O4 C9 77.9(12) . .
K1 Si1 O4 C9 22.9(13) . .
O24 Si2 O21 U1 -141.9(13) . .
O22 Si2 O21 U1 -18.7(15) . .
O23 Si2 O21 U1 96.5(13) . .
K1 Si2 O21 U1 100.3(14) . .
O24 Si2 O21 K1 117.8(4) . .
O22 Si2 O21 K1 -119.0(4) . .
O23 Si2 O21 K1 -3.8(4) . .
O21 Si2 O22 C21 -76.7(10) . .
O24 Si2 O22 C21 51.3(11) . .
O23 Si2 O22 C21 168.9(9) . .
K1 Si2 O22 C21 -143.3(8) . .
O21 Si2 O23 C25 -173.3(9) . .
O24 Si2 O23 C25 62.5(10) . .
O22 Si2 O23 C25 -51.4(10) . .
K1 Si2 O23 C25 -177.6(11) . .
O21 Si2 O23 K1 4.3(4) . .
O24 Si2 O23 K1 -119.9(4) . .
O22 Si2 O23 K1 126.2(4) . .
O21 Si2 O24 C32 -38.7(12) . .
O22 Si2 O24 C32 -166.9(11) . .
O23 Si2 O24 C32 79.2(11) . .
K1 Si2 O24 C32 27.5(12) . .
O44 Si3 O41 U1 -138.7(12) . .
O42 Si3 O41 U1 98.2(12) . .
O43 Si3 O41 U1 -15.7(13) . .
K1 Si3 O41 U1 100.8(12) . .
O44 Si3 O41 K1 120.5(4) . .
O42 Si3 O41 K1 -2.6(3) . .
O43 Si3 O41 K1 -116.5(3) . .
O41 Si3 O42 C41 -169.1(7) . .
O44 Si3 O42 C41 64.4(8) . .
O43 Si3 O42 C41 -49.0(8) . .
K1 Si3 O42 C41 -172.1(8) . .
O41 Si3 O42 K1 3.0(3) . .
O44 Si3 O42 K1 -123.5(4) . .
O43 Si3 O42 K1 123.1(3) . .
O41 Si3 O43 C45 -79.4(10) . .
O44 Si3 O43 C45 49.4(11) . .
O42 Si3 O43 C45 166.7(9) . .
K1 Si3 O43 C45 -144.6(9) . .
O41 Si3 O44 C49 -39.2(16) . .
O42 Si3 O44 C49 80.7(15) . .
O43 Si3 O44 C49 -166.4(14) . .
K1 Si3 O44 C49 28.4(17) . .
Si1 O2 C1 C3 85.6(11) . .
K1 O2 C1 C3 -80.6(10) . .
Si1 O2 C1 C2 -154.8(8) . .
K1 O2 C1 C2 38.9(10) . .
Si1 O2 C1 C4 -34.8(13) . .
K1 O2 C1 C4 158.9(7) . .
Si1 O3 C5 C7 -94(2) . .
Si1 O3 C5 C8 25(2) . .
Si1 O3 C5 C6 143.1(16) . .
Si1 O4 C9 C11 88.0(13) . .
Si1 O4 C9 C12 -32.4(15) . .
Si1 O4 C9 C10 -153.2(10) . .
Si2 O22 C21 C23 141.7(10) . .
Si2 O22 C21 C24 -99.1(11) . .
Si2 O22 C21 C22 23.1(16) . .
Si2 O23 C25 C31 -95.5(13) . .
K1 O23 C25 C31 87.2(12) . .
Si2 O23 C25 C28 87.8(13) . .
K1 O23 C25 C28 -89.5(12) . .
Si2 O23 C25 C29 137.5(11) . .
K1 O23 C25 C29 -39.8(12) . .
Si2 O23 C25 C26 -43.9(13) . .
K1 O23 C25 C26 138.8(9) . .
Si2 O23 C25 C27 30.7(13) . .
K1 O23 C25 C27 -146.6(10) . .
Si2 O23 C25 C30 -149.1(10) . .
K1 O23 C25 C30 33.6(11) . .
Si2 O24 C32 C35 88.4(13) . .
Si2 O24 C32 C33 -30.2(17) . .
Si2 O24 C32 C34 -151.4(10) . .
Si3 O42 C41 C44 -31.4(12) . .
K1 O42 C41 C44 157.6(8) . .
Si3 O42 C41 C42 -157.3(7) . .
K1 O42 C41 C42 31.8(10) . .
Si3 O42 C41 C43 91.6(9) . .
K1 O42 C41 C43 -79.4(8) . .
Si3 O43 C45 C48 25.5(17) . .
Si3 O43 C45 C47 -100.4(12) . .
Si3 O43 C45 C46 148.1(8) . .
Si3 O44 C49 C52 86.8(16) . .
Si3 O44 C49 C51 -31(2) . .
Si3 O44 C49 C50 -154.2(12) . .
U1 O45 C53 U1 -107.0(6) . 3_666
U1 O45 C53 U1 107.0(6) 3_666 .
