#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:52:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/19/7121987.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_7121987
loop_
_publ_author_name
'Tsoureas, Nikolaos'
'Cloke, F Geoffrey N'
_publ_section_title
;
 Activation of carbon suboxide (C₃O₂) by U(iii) to
 form a cyclobutane-1,3-dione ring.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8830
_journal_page_last               8833
_journal_paper_doi               10.1039/c8cc04391d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C106 H156 O6 Si12 U4'
_chemical_formula_sum            'C106 H156 O6 Si12 U4'
_chemical_formula_weight         2815.50
_chemical_name_common            3
_chemical_name_systematic        3
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-04 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                101.395(3)
_cell_angle_beta                 104.401(3)
_cell_angle_gamma                111.570(3)
_cell_formula_units_Z            1
_cell_length_a                   12.6651(4)
_cell_length_b                   16.1115(5)
_cell_length_c                   19.1954(6)
_cell_measurement_reflns_used    11293
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.1220
_cell_measurement_theta_min      4.3540
_cell_volume                     3341.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution
;
DirDiff 2008 (P.T. Beurskens, G. Beurskens, R. de Gelder, S. Garcia-Granda, R.O. Gould, and J.M.M. Smits (2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1033
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18388
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.850
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    14.816
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.79504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown-red
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-heptane'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.090
_platon_squeeze_details
;
A highly dissordered molecule of crystallisation solvent (n-heptane) could not be properly modelled. This disorder
was treated using the SQUEEZE routine in PLATON.
;
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         11780
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0271
_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)+(0.0510P)²+2.9683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10282
_reflns_number_total             11780
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc04391d2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121987--7121988.cif.
;
_cod_database_code               7121987
_shelx_shelxl_version_number     2016/6
_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   0.095
_shelx_estimated_absorpt_t_max   0.349
_oxdiff_exptl_absorpt_empirical_full_min 0.864
_oxdiff_exptl_absorpt_empirical_full_max 1.384
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
C1 C 0.0606(4) 0.9229(3) 0.1957(2) 0.0280(8) Uani 1 1 d . . . . .
C2 C 0.0716(4) 0.9930(3) 0.1790(2) 0.0280(8) Uani 1 1 d . . . . .
C3 C 0.0731(3) 1.0570(3) 0.1375(2) 0.0244(8) Uani 1 1 d . . . . .
C4 C 0.0315(4) 1.0254(3) 0.0599(2) 0.0236(7) Uani 1 1 d . . . . .
C5 C 0.0204(4) 1.0685(3) -0.0019(2) 0.0256(8) Uani 1 1 d . . . . .
C6 C 0.1775(4) 0.7413(3) 0.1433(3) 0.0391(10) Uani 1 1 d . . . . .
C7 C 0.0763(4) 0.6998(3) 0.0744(3) 0.0363(10) Uani 1 1 d . . . . .
H7 H 0.056175 0.731732 0.040407 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0106(4) 0.6039(3) 0.0645(3) 0.0384(10) Uani 1 1 d . . . . .
H8 H -0.060090 0.560127 0.022450 0.046 Uiso 1 1 calc R U . . .
C9 C 0.0668(4) 0.5840(3) 0.1269(3) 0.0439(12) Uani 1 1 d . . . . .
H9 H 0.040165 0.524801 0.135338 0.053 Uiso 1 1 calc R U . . .
C10 C 0.1709(5) 0.6678(4) 0.1757(3) 0.0476(13) Uani 1 1 d . . . . .
H10 H 0.226743 0.673924 0.222095 0.057 Uiso 1 1 calc R U . . .
C11 C 0.0482(7) 0.6321(4) 0.2963(3) 0.0613(17) Uani 1 1 d . . . . .
H11 H 0.093223 0.597773 0.287488 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0963(6) 0.7299(4) 0.3297(3) 0.0563(16) Uani 1 1 d . . . . .
H12 H 0.179478 0.773135 0.346405 0.068 Uiso 1 1 calc R U . . .
C13 C -0.0771(7) 0.5938(4) 0.2784(3) 0.0595(17) Uani 1 1 d . . . . .
H13 H -0.132618 0.529144 0.254604 0.071 Uiso 1 1 calc R U . . .
C14 C -0.1066(7) 0.6683(4) 0.3020(3) 0.0560(15) Uani 1 1 d . . . . .
H14 H -0.185933 0.661914 0.296954 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0005(7) 0.7538(4) 0.3343(3) 0.0520(15) Uani 1 1 d . . . . .
C16 C -0.2795(5) 0.6149(4) 0.1375(3) 0.0415(11) Uani 1 1 d . . . . .
H16 H -0.314816 0.579340 0.166552 0.050 Uiso 1 1 calc R U . . .
C17 C -0.2418(5) 0.7122(4) 0.1522(3) 0.0441(12) Uani 1 1 d . . . . .
H17 H -0.245346 0.753712 0.193233 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1978(4) 0.7373(3) 0.0951(3) 0.0396(11) Uani 1 1 d . . . . .
H18 H -0.167869 0.798420 0.090283 0.048 Uiso 1 1 calc R U . . .
C19 C -0.2062(4) 0.6568(3) 0.0474(3) 0.0325(9) Uani 1 1 d . . . . .
H19 H -0.181996 0.654137 0.004298 0.039 Uiso 1 1 calc R U . . .
C20 C -0.2565(4) 0.5780(3) 0.0725(3) 0.0339(9) Uani 1 1 d . . . . .
C21 C -0.0660(5) 1.2205(5) 0.1217(3) 0.0503(14) Uani 1 1 d . . . . .
H21 H -0.075871 1.172415 0.079512 0.060 Uiso 1 1 calc R U . . .
C22 C -0.1187(5) 1.2048(4) 0.1782(3) 0.0497(14) Uani 1 1 d . . . . .
C23 C -0.0798(5) 1.2966(4) 0.2288(3) 0.0462(12) Uani 1 1 d . . . . .
H23 H -0.101436 1.309908 0.272264 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0050(7) 1.3641(4) 0.2047(3) 0.0552(15) Uani 1 1 d . . . . .
H24 H 0.034229 1.430322 0.229325 0.066 Uiso 1 1 calc R U . . .
C25 C 0.0016(6) 1.3161(5) 0.1373(3) 0.0565(15) Uani 1 1 d . . . . .
H25 H 0.044904 1.344382 0.107768 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1509(5) 1.3113(4) 0.4013(3) 0.0396(11) Uani 1 1 d . . . . .
C27 C 0.0384(5) 1.2331(4) 0.3598(3) 0.0494(13) Uani 1 1 d . . . . .
H27 H -0.038240 1.233243 0.353884 0.059 Uiso 1 1 calc R U . . .
C28 C 0.0553(6) 1.1554(4) 0.3285(3) 0.0574(16) Uani 1 1 d . . . . .
H28 H -0.007107 1.094771 0.297383 0.069 Uiso 1 1 calc R U . . .
C29 C 0.1795(7) 1.1820(5) 0.3509(3) 0.0592(18) Uani 1 1 d . . . . .
H29 H 0.217200 1.142920 0.338169 0.071 Uiso 1 1 calc R U . . .
C30 C 0.2391(5) 1.2779(4) 0.3960(3) 0.0445(12) Uani 1 1 d . . . . .
H30 H 0.324451 1.314275 0.419145 0.053 Uiso 1 1 calc R U . . .
C31 C 0.3810(6) 1.3833(5) 0.3060(3) 0.0592(11) Uani 1 1 d . . . . .
H31 H 0.424932 1.376146 0.350501 0.071 Uiso 1 1 calc R U . . .
C32A C 0.328(2) 1.4885(14) 0.5325(11) 0.089(3) Uani 0.485(12) 1 d . . P A 3
H32A H 0.384973 1.509943 0.506514 0.133 Uiso 0.485(12) 1 calc R U P A 3
H32B H 0.333706 1.543161 0.569520 0.133 Uiso 0.485(12) 1 calc R U P A 3
H32C H 0.346870 1.446813 0.558858 0.133 Uiso 0.485(12) 1 calc R U P A 3
C37A C 0.140(2) 1.4153(13) 0.5473(10) 0.089(3) Uani 0.485(12) 1 d . . P A 3
H37A H 0.051797 1.379881 0.532225 0.133 Uiso 0.485(12) 1 calc R U P A 3
H37B H 0.180003 1.381688 0.572071 0.133 Uiso 0.485(12) 1 calc R U P A 3
H37C H 0.166838 1.478036 0.582733 0.133 Uiso 0.485(12) 1 calc R U P A 3
C32B C 0.360(2) 1.5049(13) 0.5033(10) 0.089(3) Uani 0.515(12) 1 d . . P A 4
H32D H 0.400283 1.474820 0.532809 0.133 Uiso 0.515(12) 1 calc R U P A 4
H32E H 0.387060 1.509789 0.460031 0.133 Uiso 0.515(12) 1 calc R U P A 4
H32F H 0.381189 1.568091 0.535649 0.133 Uiso 0.515(12) 1 calc R U P A 4
C37B C 0.0522(19) 1.3917(12) 0.5131(9) 0.089(3) Uani 0.515(12) 1 d . . P A 4
H37D H 0.066484 1.352397 0.543917 0.133 Uiso 0.515(12) 1 calc R U P A 4
H37E H 0.056694 1.448962 0.545585 0.133 Uiso 0.515(12) 1 calc R U P A 4
H37F H -0.028332 1.356461 0.473444 0.133 Uiso 0.515(12) 1 calc R U P A 4
C33 C 0.3568(5) 1.3319(4) 0.2317(3) 0.0472(13) Uani 1 1 d . . . . .
C34 C 0.1278(8) 1.4971(5) 0.4136(4) 0.077(2) Uani 1 1 d . . . . .
H34A H 0.044728 1.458030 0.377631 0.115 Uiso 1 1 calc R U . . .
H34B H 0.129950 1.550566 0.449715 0.115 Uiso 1 1 calc R U . . .
H34C H 0.181668 1.520429 0.385944 0.115 Uiso 1 1 calc R U . . .
C35 C 0.2896(6) 1.3661(4) 0.1846(3) 0.0592(11) Uani 1 1 d . . . . .
H35 H 0.259217 1.344023 0.130643 0.071 Uiso 1 1 calc R U . . .
C36 C 0.2750(8) 1.4382(4) 0.2305(5) 0.079(2) Uani 1 1 d . . . . .
H36 H 0.234618 1.473667 0.213327 0.094 Uiso 1 1 calc R U . . .
C38A C -0.2254(14) 0.9825(14) 0.1419(12) 0.070(3) Uani 0.53(2) 1 d . . P B 1
H38A H -0.201995 0.978097 0.096787 0.105 Uiso 0.53(2) 1 calc R U P B 1
H38B H -0.160889 0.985972 0.184639 0.105 Uiso 0.53(2) 1 calc R U P B 1
H38C H -0.300697 0.926802 0.131480 0.105 Uiso 0.53(2) 1 calc R U P B 1
C41A C -0.3743(13) 1.1120(14) 0.0909(10) 0.070(3) Uani 0.53(2) 1 d . . P B 1
H41A H -0.356591 1.108180 0.043784 0.105 Uiso 0.53(2) 1 calc R U P B 1
H41B H -0.455181 1.062492 0.080420 0.105 Uiso 0.53(2) 1 calc R U P B 1
H41C H -0.371662 1.173833 0.111216 0.105 Uiso 0.53(2) 1 calc R U P B 1
C40A C -0.2938(15) 1.1036(15) 0.2501(12) 0.070(3) Uani 0.53(2) 1 d . . P B 1
H40A H -0.363250 1.044633 0.242117 0.105 Uiso 0.53(2) 1 calc R U P B 1
H40B H -0.225474 1.114957 0.294352 0.105 Uiso 0.53(2) 1 calc R U P B 1
H40C H -0.316139 1.155853 0.258877 0.105 Uiso 0.53(2) 1 calc R U P B 1
C38B C -0.2408(16) 0.9917(16) 0.1145(13) 0.070(3) Uani 0.47(2) 1 d . . P B 2
H38D H -0.165560 0.990227 0.142177 0.105 Uiso 0.47(2) 1 calc R U P B 2
H38E H -0.310455 0.934344 0.109256 0.105 Uiso 0.47(2) 1 calc R U P B 2
H38F H -0.241291 0.995053 0.064038 0.105 Uiso 0.47(2) 1 calc R U P B 2
C41B C -0.3918(15) 1.0752(15) 0.1029(12) 0.070(3) Uani 0.47(2) 1 d . . P B 2
H41D H -0.413365 1.125450 0.122009 0.105 Uiso 0.47(2) 1 calc R U P B 2
H41E H -0.385463 1.074958 0.052974 0.105 Uiso 0.47(2) 1 calc R U P B 2
H41F H -0.454627 1.014250 0.098191 0.105 Uiso 0.47(2) 1 calc R U P B 2
C40B C -0.2677(17) 1.0923(17) 0.2658(13) 0.070(3) Uani 0.47(2) 1 d . . P B 2
H40D H -0.190356 1.103079 0.301996 0.105 Uiso 0.47(2) 1 calc R U P B 2
H40E H -0.290540 1.141755 0.284877 0.105 Uiso 0.47(2) 1 calc R U P B 2
H40F H -0.330656 1.030696 0.259726 0.105 Uiso 0.47(2) 1 calc R U P B 2
C39 C 0.3300(7) 1.4471(5) 0.3045(5) 0.088(3) Uani 1 1 d . . . . .
H39 H 0.333072 1.489699 0.347774 0.106 Uiso 1 1 calc R U . . .
C42 C 0.5936(6) 1.3361(7) 0.2276(5) 0.093(3) Uani 1 1 d . . . . .
H42A H 0.630240 1.369729 0.282334 0.139 Uiso 1 1 calc R U . . .
H42B H 0.635861 1.298982 0.213509 0.139 Uiso 1 1 calc R U . . .
H42C H 0.600386 1.381593 0.199854 0.139 Uiso 1 1 calc R U . . .
C43 C 0.4195(7) 1.1725(6) 0.2591(5) 0.081(2) Uani 1 1 d . . . . .
H43A H 0.458173 1.208569 0.313326 0.121 Uiso 1 1 calc R U . . .
H43B H 0.334223 1.130584 0.248101 0.121 Uiso 1 1 calc R U . . .
H43C H 0.461350 1.134843 0.245419 0.121 Uiso 1 1 calc R U . . .
C44 C 0.3564(5) 1.1902(5) 0.0998(4) 0.0578(15) Uani 1 1 d . . . . .
H44A H 0.362337 1.235235 0.071621 0.087 Uiso 1 1 calc R U . . .
H44B H 0.397913 1.152665 0.085267 0.087 Uiso 1 1 calc R U . . .
H44C H 0.270786 1.148406 0.087948 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3587(6) 0.9260(5) 0.2733(4) 0.073(2) Uani 1 1 d . . . . .
H45A H 0.429589 0.986067 0.286137 0.109 Uiso 1 1 calc R U . . .
H45B H 0.291539 0.938082 0.281342 0.109 Uiso 1 1 calc R U . . .
H45C H 0.379123 0.890118 0.305684 0.109 Uiso 1 1 calc R U . . .
C46 C 0.2784(6) 0.9222(4) 0.1069(4) 0.0563(14) Uani 1 1 d . . . . .
H46A H 0.254636 0.883528 0.054274 0.085 Uiso 1 1 calc R U . . .
H46B H 0.211762 0.936512 0.113040 0.085 Uiso 1 1 calc R U . . .
H46C H 0.350561 0.981124 0.118848 0.085 Uiso 1 1 calc R U . . .
C47 C 0.4399(5) 0.8302(5) 0.1598(5) 0.075(2) Uani 1 1 d . . . . .
H47A H 0.417482 0.793855 0.106718 0.113 Uiso 1 1 calc R U . . .
H47B H 0.512929 0.889247 0.173873 0.113 Uiso 1 1 calc R U . . .
H47C H 0.456090 0.793415 0.192566 0.113 Uiso 1 1 calc R U . . .
C48 C 0.1684(8) 0.9644(5) 0.4098(4) 0.085(3) Uani 1 1 d . . . . .
H48A H 0.177876 0.975069 0.362760 0.127 Uiso 1 1 calc R U . . .
H48B H 0.179830 1.022900 0.444792 0.127 Uiso 1 1 calc R U . . .
H48C H 0.229056 0.944678 0.433480 0.127 Uiso 1 1 calc R U . . .
C49A C 0.015(3) 0.862(2) 0.4833(16) 0.072(5) Uani 0.48(4) 1 d . U P C 5
H49A H -0.063852 0.813475 0.478486 0.107 Uiso 0.48(4) 1 calc R U P C 5
H49B H 0.079050 0.844405 0.505244 0.107 Uiso 0.48(4) 1 calc R U P C 5
H49C H 0.029823 0.922626 0.516556 0.107 Uiso 0.48(4) 1 calc R U P C 5
C49B C -0.040(3) 0.8554(18) 0.4731(14) 0.072(5) Uani 0.52(4) 1 d . U P C 6
H49D H -0.121913 0.804281 0.454562 0.107 Uiso 0.52(4) 1 calc R U P C 6
H49E H 0.015610 0.840134 0.508224 0.107 Uiso 0.52(4) 1 calc R U P C 6
H49F H -0.039198 0.914169 0.499674 0.107 Uiso 0.52(4) 1 calc R U P C 6
C50 C -0.1028(8) 0.9028(5) 0.3355(4) 0.071(2) Uani 1 1 d . . . . .
H50A H -0.184049 0.853184 0.324150 0.107 Uiso 1 1 calc R U . . .
H50B H -0.094113 0.962496 0.366831 0.107 Uiso 1 1 calc R U . . .
H50C H -0.091204 0.909582 0.287960 0.107 Uiso 1 1 calc R U . . .
C51 C -0.2307(5) 0.3889(4) 0.0546(4) 0.0516(14) Uani 1 1 d . . . . .
H51A H -0.149597 0.418470 0.051926 0.077 Uiso 1 1 calc R U . . .
H51B H -0.223546 0.393931 0.107467 0.077 Uiso 1 1 calc R U . . .
H51C H -0.270988 0.322254 0.023584 0.077 Uiso 1 1 calc R U . . .
C52 C -0.4741(5) 0.3907(4) 0.0246(4) 0.0610(17) Uani 1 1 d . . . . .
H52A H -0.465483 0.395182 0.077599 0.091 Uiso 1 1 calc R U . . .
H52B H -0.523898 0.421650 0.006304 0.091 Uiso 1 1 calc R U . . .
H52C H -0.513325 0.324214 -0.006624 0.091 Uiso 1 1 calc R U . . .
C53 C -0.3358(7) 0.4419(5) -0.0822(3) 0.0629(17) Uani 1 1 d . . . . .
H53A H -0.255023 0.473070 -0.084859 0.094 Uiso 1 1 calc R U . . .
H53B H -0.374699 0.375515 -0.113760 0.094 Uiso 1 1 calc R U . . .
H53C H -0.385272 0.472951 -0.100833 0.094 Uiso 1 1 calc R U . . .
O1 O 0.0536(3) 0.8537(2) 0.21860(19) 0.0394(7) Uani 1 1 d . . . . .
O2 O 0.1154(3) 1.1471(2) 0.17585(15) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.0430(3) 1.1479(2) -0.00448(17) 0.0344(7) Uani 1 1 d . . . . .
Si1 Si 0.42828(13) 1.25485(13) 0.20281(10) 0.0552(4) Uani 1 1 d . . . . .
Si2 Si 0.31267(12) 0.85706(10) 0.17188(9) 0.0449(3) Uani 1 1 d . . . . .
Si3 Si -0.32164(11) 0.44954(9) 0.01825(8) 0.0365(3) Uani 1 1 d . . . . .
Si4 Si -0.25053(14) 1.09492(15) 0.16694(12) 0.0706(6) Uani 1 1 d . . . . .
Si5 Si 0.1783(2) 1.42663(13) 0.46519(8) 0.0584(4) Uani 1 1 d . . . . .
Si6 Si 0.0134(2) 0.87056(11) 0.38794(9) 0.0651(5) Uani 1 1 d . . . . .
U1 U 0.13133(2) 1.27396(2) 0.24983(2) 0.02586(5) Uani 1 1 d . . . . .
U2 U -0.03227(2) 0.69424(2) 0.18132(2) 0.02746(5) Uani 1 1 d . . . . .
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'
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_
_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
C2 C1 O1 175.4(5) . .
C1 C2 C3 163.1(4) . .
O2 C3 C4 121.3(4) . .
O2 C3 C2 118.3(4) . .
C4 C3 C2 120.4(4) . .
C3 C4 C5 134.1(4) . 2_575
C3 C4 C5 136.3(4) . .
C5 C4 C5 89.6(3) 2_575 .
O3 C5 C4 134.4(4) . 2_575
O3 C5 C4 135.2(4) . .
C4 C5 C4 90.4(3) 2_575 .
C7 C6 C10 106.0(4) . .
C7 C6 Si2 126.3(4) . .
C10 C6 Si2 125.8(4) . .
C7 C6 U2 72.5(3) . .
C10 C6 U2 74.3(3) . .
Si2 C6 U2 130.4(2) . .
C8 C7 C6 109.2(4) . .
C8 C7 U2 73.9(3) . .
C6 C7 U2 77.8(3) . .
C8 C7 H7 125.4 . .
C6 C7 H7 125.4 . .
U2 C7 H7 114.9 . .
C9 C8 C7 108.4(4) . .
C9 C8 U2 75.4(3) . .
C7 C8 U2 76.2(3) . .
C9 C8 H8 125.8 . .
C7 C8 H8 125.8 . .
U2 C8 H8 114.8 . .
C8 C9 C10 108.1(5) . .
C8 C9 U2 74.8(3) . .
C10 C9 U2 77.7(3) . .
C8 C9 H9 126.0 . .
C10 C9 H9 126.0 . .
U2 C9 H9 113.9 . .
C9 C10 C6 108.4(5) . .
C9 C10 U2 72.5(3) . .
C6 C10 U2 76.1(3) . .
C9 C10 H10 125.8 . .
C6 C10 H10 125.8 . .
U2 C10 H10 117.6 . .
C12 C11 C13 108.2(6) . .
C12 C11 U2 75.3(3) . .
C13 C11 U2 75.5(3) . .
C12 C11 H11 125.9 . .
C13 C11 H11 125.9 . .
U2 C11 H11 115.5 . .
C11 C12 C15 108.9(6) . .
C11 C12 U2 74.9(3) . .
C15 C12 U2 76.9(3) . .
C11 C12 H12 125.5 . .
C15 C12 H12 125.5 . .
U2 C12 H12 114.8 . .
C14 C13 C11 107.7(6) . .
C14 C13 U2 76.2(3) . .
C11 C13 U2 74.9(3) . .
C14 C13 H13 126.2 . .
C11 C13 H13 126.2 . .
U2 C13 H13 115.0 . .
C13 C14 C15 109.2(7) . .
C13 C14 U2 74.1(3) . .
C15 C14 U2 76.0(3) . .
C13 C14 H14 125.4 . .
C15 C14 H14 125.4 . .
U2 C14 H14 116.5 . .
C12 C15 C14 105.9(5) . .
C12 C15 Si6 127.6(5) . .
C14 C15 Si6 125.7(6) . .
C12 C15 U2 73.2(3) . .
C14 C15 U2 74.5(3) . .
Si6 C15 U2 125.5(2) . .
C20 C16 C17 109.4(4) . .
C20 C16 U2 75.5(3) . .
C17 C16 U2 74.0(3) . .
C20 C16 H16 125.3 . .
C17 C16 H16 125.3 . .
U2 C16 H16 117.1 . .
C18 C17 C16 107.8(5) . .
C18 C17 U2 75.6(3) . .
C16 C17 U2 76.0(3) . .
C18 C17 H17 126.1 . .
C16 C17 H17 126.1 . .
U2 C17 H17 114.6 . .
C19 C18 C17 107.7(4) . .
C19 C18 U2 75.3(3) . .
C17 C18 U2 74.4(3) . .
C19 C18 H18 126.2 . .
C17 C18 H18 126.2 . .
U2 C18 H18 116.3 . .
C18 C19 C20 110.1(4) . .
C18 C19 U2 75.3(3) . .
C20 C19 U2 75.6(3) . .
C18 C19 H19 125.0 . .
C20 C19 H19 125.0 . .
U2 C19 H19 116.0 . .
C16 C20 C19 105.0(4) . .
C16 C20 Si3 124.8(4) . .
C19 C20 Si3 128.0(4) . .
C16 C20 U2 74.6(3) . .
C19 C20 U2 74.0(3) . .
Si3 C20 U2 129.3(2) . .
C25 C21 C22 110.0(5) . .
C25 C21 U1 74.6(3) . .
C22 C21 U1 76.8(3) . .
C25 C21 H21 125.0 . .
C22 C21 H21 125.0 . .
U1 C21 H21 115.5 . .
C21 C22 C23 104.8(6) . .
C21 C22 Si4 125.0(4) . .
C23 C22 Si4 126.9(4) . .
C21 C22 U1 73.4(3) . .
C23 C22 U1 74.4(3) . .
Si4 C22 U1 133.0(3) . .
C24 C23 C22 109.6(5) . .
C24 C23 U1 73.5(3) . .
C22 C23 U1 75.9(3) . .
C24 C23 H23 125.2 . .
C22 C23 H23 125.2 . .
U1 C23 H23 117.2 . .
C23 C24 C25 107.6(6) . .
C23 C24 U1 77.1(3) . .
C25 C24 U1 75.2(3) . .
C23 C24 H24 126.2 . .
C25 C24 H24 126.2 . .
U1 C24 H24 113.9 . .
C21 C25 C24 108.0(6) . .
C21 C25 U1 76.1(3) . .
C24 C25 U1 74.9(3) . .
C21 C25 H25 126.0 . .
C24 C25 H25 126.0 . .
U1 C25 H25 115.2 . .
C27 C26 C30 105.1(5) . .
C27 C26 Si5 127.0(5) . .
C30 C26 Si5 126.9(4) . .
C27 C26 U1 73.6(3) . .
C30 C26 U1 75.1(3) . .
Si5 C26 U1 125.1(2) . .
C28 C27 C26 110.3(6) . .
C28 C27 U1 74.4(3) . .
C26 C27 U1 76.9(3) . .
C28 C27 H27 124.8 . .
C26 C27 H27 124.8 . .
U1 C27 H27 115.8 . .
C29 C28 C27 108.1(5) . .
C29 C28 U1 76.5(3) . .
C27 C28 U1 76.1(3) . .
C29 C28 H28 126.0 . .
C27 C28 H28 126.0 . .
U1 C28 H28 113.8 . .
C28 C29 C30 107.3(5) . .
C28 C29 U1 74.0(3) . .
C30 C29 U1 76.3(3) . .
C28 C29 H29 126.4 . .
C30 C29 H29 126.4 . .
U1 C29 H29 115.6 . .
C29 C30 C26 109.2(6) . .
C29 C30 U1 74.1(3) . .
C26 C30 U1 75.2(3) . .
C29 C30 H30 125.4 . .
C26 C30 H30 125.4 . .
U1 C30 H30 117.2 . .
C39 C31 C33 109.1(6) . .
C39 C31 U1 74.3(4) . .
C33 C31 U1 76.2(3) . .
C39 C31 H31 125.5 . .
C33 C31 H31 125.5 . .
U1 C31 H31 116.0 . .
Si5 C32A H32A 109.5 . .
Si5 C32A H32B 109.5 . .
H32A C32A H32B 109.5 . .
Si5 C32A H32C 109.5 . .
H32A C32A H32C 109.5 . .
H32B C32A H32C 109.5 . .
Si5 C37A H37A 109.5 . .
Si5 C37A H37B 109.5 . .
H37A C37A H37B 109.5 . .
Si5 C37A H37C 109.5 . .
H37A C37A H37C 109.5 . .
H37B C37A H37C 109.5 . .
Si5 C32B H32D 109.5 . .
Si5 C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
Si5 C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
Si5 C37B H37D 109.5 . .
Si5 C37B H37E 109.5 . .
H37D C37B H37E 109.5 . .
Si5 C37B H37F 109.5 . .
H37D C37B H37F 109.5 . .
H37E C37B H37F 109.5 . .
C35 C33 C31 105.7(6) . .
C35 C33 Si1 127.3(5) . .
C31 C33 Si1 125.7(5) . .
C35 C33 U1 73.6(3) . .
C31 C33 U1 74.9(3) . .
Si1 C33 U1 126.5(2) . .
Si5 C34 H34A 109.5 . .
Si5 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si5 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C33 109.2(6) . .
C36 C35 U1 75.5(3) . .
C33 C35 U1 76.8(3) . .
C36 C35 H35 125.4 . .
C33 C35 H35 125.4 . .
U1 C35 H35 114.4 . .
C39 C36 C35 106.9(7) . .
C39 C36 U1 75.3(4) . .
C35 C36 U1 74.8(3) . .
C39 C36 H36 126.5 . .
C35 C36 H36 126.5 . .
U1 C36 H36 115.7 . .
Si4 C38A H38A 109.5 . .
Si4 C38A H38B 109.5 . .
H38A C38A H38B 109.5 . .
Si4 C38A H38C 109.5 . .
H38A C38A H38C 109.5 . .
H38B C38A H38C 109.5 . .
Si4 C41A H41A 109.5 . .
Si4 C41A H41B 109.5 . .
H41A C41A H41B 109.5 . .
Si4 C41A H41C 109.5 . .
H41A C41A H41C 109.5 . .
H41B C41A H41C 109.5 . .
Si4 C40A H40A 109.5 . .
Si4 C40A H40B 109.5 . .
H40A C40A H40B 109.5 . .
Si4 C40A H40C 109.5 . .
H40A C40A H40C 109.5 . .
H40B C40A H40C 109.5 . .
Si4 C38B H38D 109.5 . .
Si4 C38B H38E 109.5 . .
H38D C38B H38E 109.5 . .
Si4 C38B H38F 109.5 . .
H38D C38B H38F 109.5 . .
H38E C38B H38F 109.5 . .
Si4 C41B H41D 109.5 . .
Si4 C41B H41E 109.5 . .
H41D C41B H41E 109.5 . .
Si4 C41B H41F 109.5 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
Si4 C40B H40D 109.5 . .
Si4 C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
Si4 C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
C36 C39 C31 109.1(6) . .
C36 C39 U1 76.0(4) . .
C31 C39 U1 76.3(4) . .
C36 C39 H39 125.5 . .
C31 C39 H39 125.5 . .
U1 C39 H39 114.4 . .
Si1 C42 H42A 109.5 . .
Si1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Si1 C43 H43A 109.5 . .
Si1 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
Si1 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
Si1 C44 H44A 109.5 . .
Si1 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
Si1 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
Si2 C45 H45A 109.5 . .
Si2 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
Si2 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
Si2 C46 H46A 109.5 . .
Si2 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
Si2 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Si2 C47 H47A 109.5 . .
Si2 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
Si2 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
Si6 C48 H48A 109.5 . .
Si6 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
Si6 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
Si6 C49A H49A 109.5 . .
Si6 C49A H49B 109.5 . .
H49A C49A H49B 109.5 . .
Si6 C49A H49C 109.5 . .
H49A C49A H49C 109.5 . .
H49B C49A H49C 109.5 . .
Si6 C49B H49D 109.5 . .
Si6 C49B H49E 109.5 . .
H49D C49B H49E 109.5 . .
Si6 C49B H49F 109.5 . .
H49D C49B H49F 109.5 . .
H49E C49B H49F 109.5 . .
Si6 C50 H50A 109.5 . .
Si6 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
Si6 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
Si3 C51 H51A 109.5 . .
Si3 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
Si3 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
Si3 C52 H52A 109.5 . .
Si3 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
Si3 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
Si3 C53 H53A 109.5 . .
Si3 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
Si3 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C1 O1 U2 143.3(3) . .
C3 O2 U1 160.2(3) . .
C44 Si1 C43 111.2(4) . .
C44 Si1 C33 110.7(3) . .
C43 Si1 C33 110.3(3) . .
C44 Si1 C42 110.5(3) . .
C43 Si1 C42 108.0(4) . .
C33 Si1 C42 106.0(4) . .
C45 Si2 C6 111.8(3) . .
C45 Si2 C47 108.2(4) . .
C6 Si2 C47 106.7(3) . .
C45 Si2 C46 112.2(3) . .
C6 Si2 C46 108.6(3) . .
C47 Si2 C46 109.2(3) . .
C52 Si3 C53 110.2(3) . .
C52 Si3 C51 107.6(3) . .
C53 Si3 C51 110.5(3) . .
C52 Si3 C20 107.5(3) . .
C53 Si3 C20 106.3(2) . .
C51 Si3 C20 114.6(2) . .
C41B Si4 C38B 97.3(10) . .
C41B Si4 C22 115.2(8) . .
C40A Si4 C22 111.8(7) . .
C38B Si4 C22 110.4(7) . .
C41B Si4 C40B 108.3(8) . .
C38B Si4 C40B 114.5(9) . .
C22 Si4 C40B 110.7(7) . .
C40A Si4 C38A 109.7(8) . .
C22 Si4 C38A 113.6(5) . .
C40A Si4 C41A 104.7(7) . .
C22 Si4 C41A 96.2(6) . .
C38A Si4 C41A 120.0(8) . .
C32A Si5 C37A 82.9(11) . .
C32A Si5 C34 114.4(8) . .
C37A Si5 C34 118.5(7) . .
C32A Si5 C26 112.6(7) . .
C37A Si5 C26 112.2(6) . .
C34 Si5 C26 113.0(3) . .
C34 Si5 C37B 98.8(6) . .
C26 Si5 C37B 103.9(5) . .
C34 Si5 C32B 100.4(7) . .
C26 Si5 C32B 104.8(6) . .
C37B Si5 C32B 135.5(8) . .
C48 Si6 C49A 102.5(11) . .
C48 Si6 C50 109.8(4) . .
C49A Si6 C50 116.8(12) . .
C48 Si6 C15 109.4(4) . .
C49A Si6 C15 104.6(9) . .
C50 Si6 C15 113.0(3) . .
C48 Si6 C49B 117.1(9) . .
C50 Si6 C49B 99.1(11) . .
C15 Si6 C49B 108.2(8) . .
O2 U1 C28 81.16(15) . .
O2 U1 C24 122.72(15) . .
C28 U1 C24 117.6(2) . .
O2 U1 C27 109.71(15) . .
C28 U1 C27 29.58(19) . .
C24 U1 C27 94.65(19) . .
O2 U1 C25 95.30(15) . .
C28 U1 C25 130.4(2) . .
C24 U1 C25 29.93(17) . .
C27 U1 C25 118.01(19) . .
O2 U1 C29 78.49(14) . .
C28 U1 C29 29.5(2) . .
C24 U1 C29 143.2(2) . .
C27 U1 C29 48.54(19) . .
C25 U1 C29 159.3(2) . .
O2 U1 C21 74.59(14) . .
C28 U1 C21 105.9(2) . .
C24 U1 C21 48.73(18) . .
C27 U1 C21 105.64(19) . .
C25 U1 C21 29.3(2) . .
C29 U1 C21 131.5(2) . .
O2 U1 C39 125.6(2) . .
C28 U1 C39 127.4(2) . .
C24 U1 C39 87.0(3) . .
C27 U1 C39 111.9(2) . .
C25 U1 C39 94.7(3) . .
C29 U1 C39 105.0(3) . .
C21 U1 C39 123.6(3) . .
O2 U1 C35 85.06(16) . .
C28 U1 C35 153.5(2) . .
C24 U1 C35 88.8(2) . .
C27 U1 C35 159.35(18) . .
C25 U1 C35 73.1(2) . .
C29 U1 C35 125.2(2) . .
C21 U1 C35 91.93(19) . .
C39 U1 C35 47.9(2) . .
O2 U1 C36 114.51(17) . .
C28 U1 C36 156.1(2) . .
C24 U1 C36 70.4(2) . .
C27 U1 C36 134.5(2) . .
C25 U1 C36 68.6(3) . .
C29 U1 C36 132.0(3) . .
C21 U1 C36 96.1(3) . .
C39 U1 C36 28.7(3) . .
C35 U1 C36 29.7(2) . .
O2 U1 C30 105.37(13) . .
C28 U1 C30 48.58(19) . .
C24 U1 C30 128.17(16) . .
C27 U1 C30 48.05(18) . .
C25 U1 C30 158.09(17) . .
C29 U1 C30 29.64(18) . .
C21 U1 C30 152.8(2) . .
C39 U1 C30 79.3(2) . .
C35 U1 C30 115.22(19) . .
C36 U1 C30 108.0(2) . .
O2 U1 C23 116.23(14) . .
C28 U1 C23 88.7(2) . .
C24 U1 C23 29.4(2) . .
C27 U1 C23 69.58(18) . .
C25 U1 C23 48.59(18) . .
C29 U1 C23 116.5(2) . .
C21 U1 C23 48.29(15) . .
C39 U1 C23 110.2(3) . .
C35 U1 C23 117.7(2) . .
C36 U1 C23 99.2(2) . .
C30 U1 C23 113.54(17) . .
O1 U2 C8 117.49(14) . .
O1 U2 C17 83.30(15) . .
C8 U2 C17 118.70(16) . .
O1 U2 C18 75.13(13) . .
C8 U2 C18 96.33(16) . .
C17 U2 C18 30.07(16) . .
O1 U2 C9 125.60(15) . .
C8 U2 C9 29.75(16) . .
C17 U2 C9 141.78(16) . .
C18 U2 C9 125.45(16) . .
O1 U2 C13 123.10(15) . .
C8 U2 C13 112.77(17) . .
C17 U2 C13 95.1(2) . .
C18 U2 C13 124.1(2) . .
C9 U2 C13 88.61(19) . .
O1 U2 C11 110.94(16) . .
C8 U2 C11 103.58(19) . .
C17 U2 C11 122.4(2) . .
C18 U2 C11 152.4(2) . .
C9 U2 C11 74.1(2) . .
C13 U2 C11 29.6(2) . .
O1 U2 C19 99.21(13) . .
C8 U2 C19 70.19(14) . .
C17 U2 C19 49.05(15) . .
C18 U2 C19 29.43(15) . .
C9 U2 C19 97.48(15) . .
C13 U2 C19 122.00(18) . .
C11 U2 C19 147.88(18) . .
O1 U2 C16 113.13(15) . .
C8 U2 C16 104.17(15) . .
C17 U2 C16 29.93(16) . .
C18 U2 C16 49.26(15) . .
C9 U2 C16 116.78(16) . .
C13 U2 C16 76.97(19) . .
C11 U2 C16 106.5(2) . .
C19 U2 C16 48.92(14) . .
O1 U2 C12 81.34(15) . .
C8 U2 C12 122.61(18) . .
C17 U2 C12 117.0(2) . .
C18 U2 C12 140.65(18) . .
C9 U2 C12 93.89(19) . .
C13 U2 C12 49.0(2) . .
C11 U2 C12 29.80(18) . .
C19 U2 C12 165.43(19) . .
C16 U2 C12 117.37(19) . .
O1 U2 C7 87.60(14) . .
C8 U2 C7 29.89(15) . .
C17 U2 C7 118.79(16) . .
C18 U2 C7 89.25(15) . .
C9 U2 C7 49.15(16) . .
C13 U2 C7 137.70(18) . .
C11 U2 C7 117.4(2) . .
C19 U2 C7 73.44(13) . .
C16 U2 C7 120.13(15) . .
C12 U2 C7 121.09(19) . .
O1 U2 C20 125.04(13) . .
C8 U2 C20 74.48(14) . .
C17 U2 C20 49.97(15) . .
C18 U2 C20 49.92(14) . .
C9 U2 C20 91.95(15) . .
C13 U2 C20 92.20(18) . .
C11 U2 C20 117.76(18) . .
C19 U2 C20 30.34(13) . .
C16 U2 C20 29.98(15) . .
C12 U2 C20 140.50(17) . .
C7 U2 C20 91.55(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.203(6) .
C1 O1 1.260(5) .
C2 C3 1.419(6) .
C3 O2 1.321(5) .
C3 C4 1.368(6) .
C4 C5 1.483(6) 2_575
C4 C5 1.491(5) .
C5 O3 1.217(5) .
C6 C7 1.420(7) .
C6 C10 1.428(7) .
C6 Si2 1.869(5) .
C6 U2 2.805(5) .
C7 C8 1.405(7) .
C7 U2 2.738(5) .
C7 H7 0.9500 .
C8 C9 1.392(8) .
C8 U2 2.709(4) .
C8 H8 0.9500 .
C9 C10 1.419(7) .
C9 U2 2.716(5) .
C9 H9 0.9500 .
C10 U2 2.782(5) .
C10 H10 0.9500 .
C11 C12 1.403(8) .
C11 C13 1.393(10) .
C11 U2 2.724(5) .
C11 H11 0.9500 .
C12 C15 1.419(10) .
C12 U2 2.729(5) .
C12 H12 0.9500 .
C13 C14 1.407(9) .
C13 U2 2.731(5) .
C13 H13 0.9500 .
C14 C15 1.412(9) .
C14 U2 2.758(5) .
C14 H14 0.9500 .
C15 Si6 1.884(6) .
C15 U2 2.776(5) .
C16 C20 1.417(7) .
C16 C17 1.405(8) .
C16 U2 2.732(5) .
C16 H16 0.9500 .
C17 C18 1.408(8) .
C17 U2 2.707(5) .
C17 H17 0.9500 .
C18 C19 1.383(7) .
C18 U2 2.722(5) .
C18 H18 0.9500 .
C19 C20 1.431(6) .
C19 U2 2.723(4) .
C19 H19 0.9500 .
C20 Si3 1.875(5) .
C20 U2 2.744(5) .
C21 C25 1.384(10) .
C21 C22 1.426(9) .
C21 U1 2.750(5) .
C21 H21 0.9500 .
C22 C23 1.425(8) .
C22 Si4 1.861(7) .
C22 U1 2.792(5) .
C23 C24 1.397(9) .
C23 U1 2.773(5) .
C23 H23 0.9500 .
C24 C25 1.410(8) .
C24 U1 2.727(5) .
C24 H24 0.9500 .
C25 U1 2.731(5) .
C25 H25 0.9500 .
C26 C27 1.404(8) .
C26 C30 1.423(8) .
C26 Si5 1.868(5) .
C26 U1 2.777(5) .
C27 C28 1.392(9) .
C27 U1 2.736(5) .
C27 H27 0.9500 .
C28 C29 1.393(10) .
C28 U1 2.715(5) .
C28 H28 0.9500 .
C29 C30 1.412(8) .
C29 U1 2.746(5) .
C29 H29 0.9500 .
C30 U1 2.775(5) .
C30 H30 0.9500 .
C31 C39 1.403(12) .
C31 C33 1.394(9) .
C31 U1 2.779(6) .
C31 H31 0.9500 .
C32A Si5 1.77(2) .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C37A Si5 1.784(19) .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C32B Si5 2.02(2) .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
C37B Si5 2.00(2) .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C33 C35 1.415(9) .
C33 Si1 1.863(7) .
C33 U1 2.795(5) .
C34 Si5 1.827(7) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.413(9) .
C35 U1 2.754(6) .
C35 H35 0.9500 .
C36 C39 1.369(12) .
C36 U1 2.762(6) .
C36 H36 0.9500 .
C38A Si4 1.94(2) .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C41A Si4 2.00(2) .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
C40A Si4 1.81(2) .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C38B Si4 1.83(2) .
C38B H38D 0.9800 .
C38B H38E 0.9800 .
C38B H38F 0.9800 .
C41B Si4 1.774(18) .
C41B H41D 0.9800 .
C41B H41E 0.9800 .
C41B H41F 0.9800 .
C40B Si4 1.97(3) .
C40B H40D 0.9800 .
C40B H40E 0.9800 .
C40B H40F 0.9800 .
C39 U1 2.753(6) .
C39 H39 0.9500 .
C42 Si1 1.888(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 Si1 1.859(7) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 Si1 1.848(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 Si2 1.862(7) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 Si2 1.853(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 Si2 1.870(6) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 Si6 1.864(9) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49A Si6 1.86(3) .
C49A H49A 0.9800 .
C49A H49B 0.9800 .
C49A H49C 0.9800 .
C49B Si6 1.94(3) .
C49B H49D 0.9800 .
C49B H49E 0.9800 .
C49B H49F 0.9800 .
C50 Si6 1.865(8) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 Si3 1.862(5) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 Si3 1.860(6) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 Si3 1.867(6) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
O1 U2 2.264(3) .
O2 U1 2.155(3) .
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
C1 C2 C3 O2 -174.8(14) . .
C1 C2 C3 C4 5.1(18) . .
O2 C3 C4 C5 -179.8(4) . 2_575
C2 C3 C4 C5 0.2(7) . 2_575
O2 C3 C4 C5 1.4(7) . .
C2 C3 C4 C5 -178.6(4) . .
C3 C4 C5 O3 -1.6(9) . .
C5 C4 C5 O3 179.3(6) 2_575 .
C3 C4 C5 C4 179.1(6) . 2_575
C5 C4 C5 C4 -0.001(0) 2_575 2_575
C10 C6 C7 C8 -0.6(6) . .
Si2 C6 C7 C8 164.3(4) . .
U2 C6 C7 C8 -67.9(3) . .
C10 C6 C7 U2 67.3(4) . .
Si2 C6 C7 U2 -127.7(4) . .
C6 C7 C8 C9 1.3(6) . .
U2 C7 C8 C9 -69.2(4) . .
C6 C7 C8 U2 70.5(3) . .
C7 C8 C9 C10 -1.5(6) . .
U2 C8 C9 C10 -71.3(4) . .
C7 C8 C9 U2 69.8(3) . .
C8 C9 C10 C6 1.1(6) . .
U2 C9 C10 C6 -68.2(4) . .
C8 C9 C10 U2 69.3(4) . .
C7 C6 C10 C9 -0.3(6) . .
Si2 C6 C10 C9 -165.3(4) . .
U2 C6 C10 C9 65.8(4) . .
C7 C6 C10 U2 -66.1(3) . .
Si2 C6 C10 U2 128.8(4) . .
C13 C11 C12 C15 1.2(6) . .
U2 C11 C12 C15 70.1(4) . .
C13 C11 C12 U2 -68.9(4) . .
C12 C11 C13 C14 -1.0(6) . .
U2 C11 C13 C14 -69.8(4) . .
C12 C11 C13 U2 68.8(4) . .
C11 C13 C14 C15 0.5(6) . .
U2 C13 C14 C15 -68.5(4) . .
C11 C13 C14 U2 69.0(4) . .
C11 C12 C15 C14 -0.9(6) . .
U2 C12 C15 C14 67.9(3) . .
C11 C12 C15 Si6 169.0(4) . .
U2 C12 C15 Si6 -122.3(4) . .
C11 C12 C15 U2 -68.7(4) . .
C13 C14 C15 C12 0.2(6) . .
U2 C14 C15 C12 -67.0(4) . .
C13 C14 C15 Si6 -169.8(4) . .
U2 C14 C15 Si6 122.9(4) . .
C13 C14 C15 U2 67.3(4) . .
C20 C16 C17 C18 1.7(6) . .
U2 C16 C17 C18 69.5(4) . .
C20 C16 C17 U2 -67.8(4) . .
C16 C17 C18 C19 -1.3(6) . .
U2 C17 C18 C19 68.6(3) . .
C16 C17 C18 U2 -69.8(4) . .
C17 C18 C19 C20 0.4(6) . .
U2 C18 C19 C20 68.3(3) . .
C17 C18 C19 U2 -67.9(4) . .
C17 C16 C20 C19 -1.4(6) . .
U2 C16 C20 C19 -68.3(3) . .
C17 C16 C20 Si3 -165.6(4) . .
U2 C16 C20 Si3 127.5(3) . .
C17 C16 C20 U2 66.9(4) . .
C18 C19 C20 C16 0.6(5) . .
U2 C19 C20 C16 68.7(3) . .
C18 C19 C20 Si3 164.1(4) . .
U2 C19 C20 Si3 -127.8(4) . .
C18 C19 C20 U2 -68.1(3) . .
C25 C21 C22 C23 0.4(6) . .
U1 C21 C22 C23 68.4(4) . .
C25 C21 C22 Si4 160.8(4) . .
U1 C21 C22 Si4 -131.3(4) . .
C25 C21 C22 U1 -67.9(4) . .
C21 C22 C23 C24 -1.3(6) . .
Si4 C22 C23 C24 -161.1(5) . .
U1 C22 C23 C24 66.4(4) . .
C21 C22 C23 U1 -67.7(3) . .
Si4 C22 C23 U1 132.5(5) . .
C22 C23 C24 C25 1.7(7) . .
U1 C23 C24 C25 69.6(4) . .
C22 C23 C24 U1 -68.0(4) . .
C22 C21 C25 C24 0.6(7) . .
U1 C21 C25 C24 -68.7(4) . .
C22 C21 C25 U1 69.3(4) . .
C23 C24 C25 C21 -1.4(7) . .
U1 C24 C25 C21 69.6(4) . .
C23 C24 C25 U1 -71.0(4) . .
C30 C26 C27 C28 -1.5(6) . .
Si5 C26 C27 C28 -170.4(4) . .
U1 C26 C27 C28 67.6(4) . .
C30 C26 C27 U1 -69.0(3) . .
Si5 C26 C27 U1 122.0(4) . .
C26 C27 C28 C29 1.3(6) . .
U1 C27 C28 C29 70.5(4) . .
C26 C27 C28 U1 -69.2(4) . .
C27 C28 C29 C30 -0.5(6) . .
U1 C28 C29 C30 69.7(4) . .
C27 C28 C29 U1 -70.2(4) . .
C28 C29 C30 C26 -0.4(6) . .
U1 C29 C30 C26 67.7(4) . .
C28 C29 C30 U1 -68.1(4) . .
C27 C26 C30 C29 1.1(6) . .
Si5 C26 C30 C29 170.1(4) . .
U1 C26 C30 C29 -66.9(3) . .
C27 C26 C30 U1 68.0(3) . .
Si5 C26 C30 U1 -123.0(4) . .
C39 C31 C33 C35 0.0(6) . .
U1 C31 C33 C35 67.7(4) . .
C39 C31 C33 Si1 167.9(4) . .
U1 C31 C33 Si1 -124.4(4) . .
C39 C31 C33 U1 -67.7(4) . .
C31 C33 C35 C36 0.7(6) . .
Si1 C33 C35 C36 -166.9(4) . .
U1 C33 C35 C36 69.3(4) . .
C31 C33 C35 U1 -68.6(4) . .
Si1 C33 C35 U1 123.8(4) . .
C33 C35 C36 C39 -1.1(7) . .
U1 C35 C36 C39 69.0(5) . .
C33 C35 C36 U1 -70.1(4) . .
C35 C36 C39 C31 1.1(8) . .
U1 C36 C39 C31 69.9(5) . .
C35 C36 C39 U1 -68.7(4) . .
C33 C31 C39 C36 -0.7(7) . .
U1 C31 C39 C36 -69.6(5) . .
C33 C31 C39 U1 68.9(4) . .
C4 C3 O2 U1 116.7(7) . .
C2 C3 O2 U1 -63.4(9) . .
C35 C33 Si1 C44 -21.2(6) . .
C31 C33 Si1 C44 173.5(5) . .
U1 C33 Si1 C44 75.9(4) . .
C35 C33 Si1 C43 -144.7(5) . .
C31 C33 Si1 C43 50.0(6) . .
U1 C33 Si1 C43 -47.6(4) . .
C35 C33 Si1 C42 98.6(6) . .
C31 C33 Si1 C42 -66.6(6) . .
U1 C33 Si1 C42 -164.2(4) . .
C7 C6 Si2 C45 137.3(5) . .
C10 C6 Si2 C45 -60.6(6) . .
U2 C6 Si2 C45 39.6(4) . .
C7 C6 Si2 C47 -104.6(5) . .
C10 C6 Si2 C47 57.5(6) . .
U2 C6 Si2 C47 157.6(4) . .
C7 C6 Si2 C46 13.0(5) . .
C10 C6 Si2 C46 175.1(5) . .
U2 C6 Si2 C46 -84.8(4) . .
C16 C20 Si3 C52 31.9(5) . .
C19 C20 Si3 C52 -128.6(4) . .
U2 C20 Si3 C52 130.5(3) . .
C16 C20 Si3 C53 149.9(5) . .
C19 C20 Si3 C53 -10.5(5) . .
U2 C20 Si3 C53 -111.4(3) . .
C16 C20 Si3 C51 -87.7(5) . .
C19 C20 Si3 C51 111.8(4) . .
U2 C20 Si3 C51 10.9(4) . .
C21 C22 Si4 C41B -70.2(8) . .
C23 C22 Si4 C41B 85.8(8) . .
U1 C22 Si4 C41B -170.3(7) . .
C21 C22 Si4 C40A -178.1(8) . .
C23 C22 Si4 C40A -22.1(9) . .
U1 C22 Si4 C40A 81.8(8) . .
C21 C22 Si4 C38B 38.7(10) . .
C23 C22 Si4 C38B -165.3(9) . .
U1 C22 Si4 C38B -61.5(9) . .
C21 C22 Si4 C40B 166.5(8) . .
C23 C22 Si4 C40B -37.5(9) . .
U1 C22 Si4 C40B 66.3(8) . .
C21 C22 Si4 C38A 57.1(9) . .
C23 C22 Si4 C38A -146.9(8) . .
U1 C22 Si4 C38A -43.1(8) . .
C21 C22 Si4 C41A -69.5(7) . .
C23 C22 Si4 C41A 86.5(7) . .
U1 C22 Si4 C41A -169.6(5) . .
C27 C26 Si5 C32A 157.8(9) . .
C30 C26 Si5 C32A -8.8(10) . .
U1 C26 Si5 C32A -106.5(9) . .
C27 C26 Si5 C37A 66.4(9) . .
C30 C26 Si5 C37A -100.3(9) . .
U1 C26 Si5 C37A 162.0(8) . .
C27 C26 Si5 C34 -70.7(6) . .
C30 C26 Si5 C34 122.6(5) . .
U1 C26 Si5 C34 24.9(5) . .
C27 C26 Si5 C37B 35.4(7) . .
C30 C26 Si5 C37B -131.3(7) . .
U1 C26 Si5 C37B 131.0(6) . .
C27 C26 Si5 C32B -179.0(7) . .
C30 C26 Si5 C32B 14.3(8) . .
U1 C26 Si5 C32B -83.4(7) . .
C12 C15 Si6 C48 18.3(6) . .
C14 C15 Si6 C48 -173.7(5) . .
U2 C15 Si6 C48 -77.5(5) . .
C12 C15 Si6 C49A -90.9(13) . .
C14 C15 Si6 C49A 77.1(13) . .
U2 C15 Si6 C49A 173.3(12) . .
C12 C15 Si6 C50 141.0(5) . .
C14 C15 Si6 C50 -51.0(5) . .
U2 C15 Si6 C50 45.2(5) . .
C12 C15 Si6 C49B -110.2(12) . .
C14 C15 Si6 C49B 57.7(12) . .
U2 C15 Si6 C49B 153.9(11) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 614 122 ' '
