#------------------------------------------------------------------------------
#$Date: 2020-04-29 22:51:34 +0300 (Wed, 29 Apr 2020) $
#$Revision: 251275 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/48/4134821.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_4134821
loop_
_publ_author_name
'Assefa, Mikiyas K.'
'Wu, Guang'
'Hayton, Trevor W.'
_publ_section_title
;
 Uranyl oxo silylation promoted by silsesquioxane coordination.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00990
_journal_year                    2020
_chemical_formula_moiety         'C51 H102 O15 Si10 U, C2.5 H6'
_chemical_formula_sum            'C53.5 H110 O15 Si10 U'
_chemical_formula_weight         1512.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-03-06
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.277(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.785(3)
_cell_length_b                   13.9805(17)
_cell_length_c                   20.860(3)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    99.97
_cell_measurement_theta_max      30.315
_cell_measurement_theta_min      1.845
_cell_volume                     7218.4(16)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.97
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1221
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33272
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.286
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    2.470
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3132
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.066
_refine_diff_density_min         -2.405
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         15835
_refine_ls_number_restraints     551
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0785
_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)+(0.0658P)²+63.5823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9674
_reflns_number_total             15835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00990_si_002.cif
_cod_data_source_block           complex_1
_cod_original_cell_volume        7218.2(16)
_cod_original_formula_sum        'C53.50 H110 O15 Si10 U'
_cod_database_code               4134821
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C58-C59 \\sim C59-C60
 with sigma of 0.02
 C58-C60 \\sim C59-C59_$1
 with sigma of 0.01
 C49-C51A \\sim C50A-C52A \\sim C51A-C53A \\sim C52A-C54A \\sim C53A-C49A \\sim
C54A-C50A
 with sigma of 0.01
 C49-C50A \\sim C50A-C51A \\sim C51A-C52A \\sim C52A-C53A \\sim C53A-C54A \\sim
C54A-C49A
 with sigma of 0.01
 C49-C51A \\sim C49-C51 \\sim C50-C52 \\sim C51-C53 \\sim C52-C54 \\sim C53-C49
\\sim C54-C50
 with sigma of 0.01
 C49-C50A \\sim C49-C50 \\sim C50-C51 \\sim C51-C52 \\sim C52-C53 \\sim C53-C54
\\sim C54-C49
 with sigma of 0.01
 C13-C14 \\sim C13A-C14A \\sim C14A-C15A \\sim C15A-C16A \\sim C16A-C17A \\sim
C17A-C18A \\sim C18A-C13A
 with sigma of 0.01
 C13-C15 \\sim C13A-C15A \\sim C14A-C16A \\sim C15A-C17A \\sim C16A-C18A \\sim
C17A-C13A \\sim C18A-C14A
 with sigma of 0.01
 C13-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C13
 with sigma of 0.01
 C13-C15 \\sim C14-C16 \\sim C15-C17 \\sim C16-C18 \\sim C17-C13 \\sim C18-C14
 with sigma of 0.01
 C40A-C41A \\sim C40-C41 \\sim C41-C42 \\sim C42-C43 \\sim C43-C44 \\sim
C44-C45 \\sim C45-C40
 with sigma of 0.01
 C40A-C42A \\sim C40-C42 \\sim C41-C43 \\sim C42-C44 \\sim C43-C45 \\sim
C44-C40 \\sim C45-C41
 with sigma of 0.01
 C40A-C41A \\sim C41A-C42A \\sim C42A-C43A \\sim C43A-C44A \\sim C44A-C45A
\\sim C45A-C40A
 with sigma of 0.01
 C40A-C42A \\sim C41A-C43A \\sim C42A-C44A \\sim C43A-C45A \\sim C44A-C40A
\\sim C45A-C41A
 with sigma of 0.01
 C49-C52 \\sim C50-C53 \\sim C51-C54 \\sim C49-C52A \\sim C50A-C53A \\sim
C51A-C54A
 with sigma of 0.01
 C49-C52 \\sim C13-C16 \\sim C14-C17 \\sim C15-C18 \\sim C13A-C16A \\sim
C14A-C17A \\sim C15A-C18A
 with sigma of 0.01
 C49-C52 \\sim C40-C43 \\sim C41-C44 \\sim C42-C45 \\sim C40A-C43A \\sim
C41A-C44A \\sim C42A-C45A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C58) = Uiso(C59) = Uiso(C60)
Uanis(C40) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45) =
Uanis(C40A) = Uanis(C41A) = Uanis(C42A) = Uanis(C43A) = Uanis(C44A) =
Uanis(C45A)
Uanis(C49) = Uanis(C50) = Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C54) =
Uanis(C49A) = Uanis(C50A) = Uanis(C51A) = Uanis(C52A) = Uanis(C53A) =
Uanis(C54A)
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) =
Uanis(C13A) = Uanis(C14A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) =
Uanis(C18A)
4. Others
 Fixed Sof: C13(0.5) H13(0.5) C14(0.5) H14A(0.5) H14B(0.5) C15(0.5) H15A(0.5)
 H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5) C18(0.5)
 H18A(0.5) H18B(0.5) C13A(0.5) H13A(0.5) C14A(0.5) H14C(0.5) H14D(0.5)
 C15A(0.5) H15C(0.5) H15D(0.5) C16A(0.5) H16C(0.5) H16D(0.5) C17A(0.5)
 H17C(0.5) H17D(0.5) C18A(0.5) H18C(0.5) H18D(0.5) C40(0.5) H40(0.5) C41(0.5)
 H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5)
 C44(0.5) H44A(0.5) H44B(0.5) C45(0.5) H45A(0.5) H45B(0.5) C40A(0.5) H40A(0.5)
 C41A(0.5) H41C(0.5) H41D(0.5) C42A(0.5) H42C(0.5) H42D(0.5) C43A(0.5)
 H43C(0.5) H43D(0.5) C44A(0.5) H44C(0.5) H44D(0.5) C45A(0.5) H45C(0.5)
 H45D(0.5) C49(0.5) H49(0.5) C50(0.5) H50A(0.5) H50B(0.5) C51(0.5) H51A(0.5)
 H51B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C53(0.5) C52(0.5) C49A(0.5) H49A(0.5)
 C54A(0.5) H54C(0.5) H54D(0.5) C53A(0.5) H53A(0.5) H53B(0.5) C52A(0.5)
 H52A(0.5) H52B(0.5) C51A(0.5) H51C(0.5) H51D(0.5) C50A(0.5) H50C(0.5)
 H50D(0.5) H60A(0.5) H60B(0.5)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C13A(H13A), C40(H40), C40A(H40A), C49(H49), C49A(H49A), C1(H1),
 C7(H7), C19(H19), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C14A(H14C,H14D), C15A(H15C,H15D), C16A(H16C,H16D), C17A(H17C,H17D),
 C18A(H18C,H18D), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B), C41A(H41C,H41D), C42A(H42C,H42D), C43A(H43C,H43D),
 C44A(H44C,H44D), C45A(H45C,H45D), C50(H50A,H50B), C51(H51A,H51B), C54(H54A,
 H54B), C54A(H54C,H54D), C53A(H53A,H53B), C52A(H52A,H52B), C51A(H51C,H51D),
 C50A(H50C,H50D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,
 H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
  C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C59(H59A,H59B), C60(H60A,H60B)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C58(H58A,H58B,H58C)
;
_smtbx_masks_void_probe_radius   0.2
_smtbx_masks_void_truncation_radius 0.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C13 C 0.6529(7) 0.7496(16) 0.0426(7) 0.063(2) Uani 0.5 1 d D . P A 1
H13 H 0.6639 0.6841 0.0322 0.076 Uiso 0.5 1 calc R U P A 1
C14 C 0.6778(6) 0.8188(16) 0.0033(8) 0.063(2) Uani 0.5 1 d D . P A 1
H14A H 0.7173 0.8080 0.0152 0.076 Uiso 0.5 1 calc R U P A 1
H14B H 0.6717 0.8852 0.0161 0.076 Uiso 0.5 1 calc R U P A 1
C15 C 0.6544(6) 0.8076(18) -0.0721(7) 0.063(2) Uani 0.5 1 d D . P A 1
H15A H 0.6686 0.8592 -0.0950 0.076 Uiso 0.5 1 calc R U P A 1
H15B H 0.6663 0.7457 -0.0861 0.076 Uiso 0.5 1 calc R U P A 1
C16 C 0.5928(6) 0.8115(17) -0.0934(7) 0.063(2) Uani 0.5 1 d D . P A 1
H16A H 0.5793 0.7978 -0.1418 0.076 Uiso 0.5 1 calc R U P A 1
H16B H 0.5809 0.8768 -0.0857 0.076 Uiso 0.5 1 calc R U P A 1
C17 C 0.5684(6) 0.7394(16) -0.0548(8) 0.063(2) Uani 0.5 1 d D . P A 1
H17A H 0.5287 0.7483 -0.0670 0.076 Uiso 0.5 1 calc R U P A 1
H17B H 0.5757 0.6737 -0.0678 0.076 Uiso 0.5 1 calc R U P A 1
C18 C 0.5915(7) 0.7509(17) 0.0205(8) 0.063(2) Uani 0.5 1 d D . P A 1
H18A H 0.5787 0.8121 0.0344 0.076 Uiso 0.5 1 calc R U P A 1
H18B H 0.5779 0.6985 0.0432 0.076 Uiso 0.5 1 calc R U P A 1
C13A C 0.6564(7) 0.7947(16) 0.0471(7) 0.063(2) Uani 0.5 1 d D . P A 2
H13A H 0.6696 0.8598 0.0392 0.076 Uiso 0.5 1 calc R U P A 2
C14A C 0.6762(6) 0.7250(16) 0.0028(8) 0.063(2) Uani 0.5 1 d D . P A 2
H14C H 0.6675 0.6589 0.0132 0.076 Uiso 0.5 1 calc R U P A 2
H14D H 0.7159 0.7302 0.0126 0.076 Uiso 0.5 1 calc R U P A 2
C15A C 0.6502(6) 0.7450(17) -0.0715(7) 0.063(2) Uani 0.5 1 d D . P A 2
H15C H 0.6625 0.8079 -0.0832 0.076 Uiso 0.5 1 calc R U P A 2
H15D H 0.6618 0.6955 -0.0985 0.076 Uiso 0.5 1 calc R U P A 2
C16A C 0.5884(6) 0.7448(16) -0.0881(7) 0.063(2) Uani 0.5 1 d D . P A 2
H16C H 0.5728 0.7619 -0.1357 0.076 Uiso 0.5 1 calc R U P A 2
H16D H 0.5759 0.6796 -0.0813 0.076 Uiso 0.5 1 calc R U P A 2
C17A C 0.5685(6) 0.8154(16) -0.0445(8) 0.063(2) Uani 0.5 1 d D . P A 2
H17C H 0.5760 0.8813 -0.0567 0.076 Uiso 0.5 1 calc R U P A 2
H17D H 0.5289 0.8085 -0.0535 0.076 Uiso 0.5 1 calc R U P A 2
C18A C 0.5952(7) 0.8000(17) 0.0297(7) 0.063(2) Uani 0.5 1 d D . P A 2
H18C H 0.5849 0.8532 0.0551 0.076 Uiso 0.5 1 calc R U P A 2
H18D H 0.5814 0.7399 0.0439 0.076 Uiso 0.5 1 calc R U P A 2
C40 C 0.6576(7) 1.0452(12) 0.2120(10) 0.064(2) Uani 0.5 1 d D . P B 3
H40 H 0.6774 1.0750 0.1822 0.077 Uiso 0.5 1 calc R U P B 3
C41 C 0.5985(7) 1.0362(10) 0.1722(10) 0.064(2) Uani 0.5 1 d D . P B 3
H41A H 0.5791 0.9985 0.1984 0.077 Uiso 0.5 1 calc R U P B 3
H41B H 0.5961 1.0010 0.1304 0.077 Uiso 0.5 1 calc R U P B 3
C42 C 0.5708(7) 1.1329(12) 0.1551(8) 0.064(2) Uani 0.5 1 d D . P B 3
H42A H 0.5317 1.1227 0.1346 0.077 Uiso 0.5 1 calc R U P B 3
H42B H 0.5855 1.1657 0.1219 0.077 Uiso 0.5 1 calc R U P B 3
C43 C 0.5787(6) 1.1969(12) 0.2166(10) 0.064(2) Uani 0.5 1 d D . P B 3
H43A H 0.5590 1.1691 0.2466 0.077 Uiso 0.5 1 calc R U P B 3
H43B H 0.5633 1.2608 0.2024 0.077 Uiso 0.5 1 calc R U P B 3
C44 C 0.6385(7) 1.2073(10) 0.2546(10) 0.064(2) Uani 0.5 1 d D . P B 3
H44A H 0.6418 1.2448 0.2958 0.077 Uiso 0.5 1 calc R U P B 3
H44B H 0.6573 1.2428 0.2266 0.077 Uiso 0.5 1 calc R U P B 3
C45 C 0.6654(7) 1.1097(12) 0.2730(8) 0.064(2) Uani 0.5 1 d D . P B 3
H45A H 0.7046 1.1190 0.2941 0.077 Uiso 0.5 1 calc R U P B 3
H45B H 0.6500 1.0780 0.3059 0.077 Uiso 0.5 1 calc R U P B 3
C40A C 0.6521(6) 1.0458(13) 0.2361(11) 0.064(2) Uani 0.5 1 d D . P B 4
H40A H 0.6633 1.0760 0.2814 0.077 Uiso 0.5 1 calc R U P B 4
C41A C 0.5917(7) 1.0244(11) 0.2180(12) 0.064(2) Uani 0.5 1 d D . P B 4
H41C H 0.5818 0.9830 0.1779 0.077 Uiso 0.5 1 calc R U P B 4
H41D H 0.5837 0.9888 0.2551 0.077 Uiso 0.5 1 calc R U P B 4
C42A C 0.5573(6) 1.1148(13) 0.2042(12) 0.064(2) Uani 0.5 1 d D . P B 4
H42C H 0.5622 1.1508 0.2463 0.077 Uiso 0.5 1 calc R U P B 4
H42D H 0.5187 1.0967 0.1876 0.077 Uiso 0.5 1 calc R U P B 4
C43A C 0.5721(6) 1.1790(13) 0.1526(10) 0.064(2) Uani 0.5 1 d D . P B 4
H43C H 0.5625 1.1462 0.1088 0.077 Uiso 0.5 1 calc R U P B 4
H43D H 0.5510 1.2390 0.1477 0.077 Uiso 0.5 1 calc R U P B 4
C44A C 0.6324(7) 1.2028(11) 0.1731(12) 0.064(2) Uani 0.5 1 d D . P B 4
H44C H 0.6411 1.2429 0.2138 0.077 Uiso 0.5 1 calc R U P B 4
H44D H 0.6410 1.2401 0.1371 0.077 Uiso 0.5 1 calc R U P B 4
C45A C 0.6671(6) 1.1123(13) 0.1866(12) 0.064(2) Uani 0.5 1 d D . P B 4
H45C H 0.6629 1.0777 0.1440 0.077 Uiso 0.5 1 calc R U P B 4
H45D H 0.7056 1.1307 0.2041 0.077 Uiso 0.5 1 calc R U P B 4
C49 C 0.5934(4) 0.5247(11) 0.1973(6) 0.062(2) Uani 0.5 1 d D . P C 5
H49 H 0.6074 0.4739 0.1727 0.075 Uiso 0.5 1 calc R U P C 5
C50 C 0.5398(6) 0.5626(11) 0.1516(9) 0.062(2) Uani 0.5 1 d D . P C 5
H50A H 0.5459 0.5913 0.1110 0.075 Uiso 0.5 1 calc R U P C 5
H50B H 0.5251 0.6128 0.1752 0.075 Uiso 0.5 1 calc R U P C 5
C51 C 0.4989(6) 0.4791(15) 0.1320(7) 0.062(2) Uani 0.5 1 d D . P C 5
H51A H 0.4645 0.5026 0.1017 0.075 Uiso 0.5 1 calc R U P C 5
H51B H 0.5135 0.4290 0.1084 0.075 Uiso 0.5 1 calc R U P C 5
C54 C 0.5842(6) 0.4799(14) 0.2610(6) 0.062(2) Uani 0.5 1 d D . P C 5
H54A H 0.6188 0.4544 0.2896 0.075 Uiso 0.5 1 calc R U P C 5
H54B H 0.5712 0.5297 0.2865 0.075 Uiso 0.5 1 calc R U P C 5
C53 C 0.5423(7) 0.3987(12) 0.2423(8) 0.062(2) Uani 0.5 1 d D . P C 5
C52 C 0.4888(5) 0.4369(14) 0.1960(9) 0.062(2) Uani 0.5 1 d D . P C 5
C49A C 0.5985(9) 0.5328(19) 0.1935(11) 0.062(2) Uani 0.5 1 d D . P C 6
H49A H 0.5942 0.4856 0.2277 0.075 Uiso 0.5 1 calc R U P C 6
C54A C 0.6127(4) 0.4833(14) 0.1348(9) 0.062(2) Uani 0.5 1 d D . P C 6
H54C H 0.6449 0.4423 0.1521 0.075 Uiso 0.5 1 calc R U P C 6
H54D H 0.6217 0.5323 0.1053 0.075 Uiso 0.5 1 calc R U P C 6
C53A C 0.5652(6) 0.4217(12) 0.0942(9) 0.062(2) Uani 0.5 1 d D . P C 6
H53A H 0.5558 0.3730 0.1235 0.075 Uiso 0.5 1 calc R U P C 6
H53B H 0.5757 0.3883 0.0578 0.075 Uiso 0.5 1 calc R U P C 6
C52A C 0.5161(6) 0.4869(14) 0.0644(7) 0.062(2) Uani 0.5 1 d D . P C 6
H52A H 0.5257 0.5355 0.0350 0.075 Uiso 0.5 1 calc R U P C 6
H52B H 0.4858 0.4482 0.0370 0.075 Uiso 0.5 1 calc R U P C 6
C51A C 0.4987(4) 0.5369(15) 0.1205(9) 0.062(2) Uani 0.5 1 d D . P C 6
H51C H 0.4862 0.4885 0.1475 0.075 Uiso 0.5 1 calc R U P C 6
H51D H 0.4682 0.5807 0.1009 0.075 Uiso 0.5 1 calc R U P C 6
C50A C 0.5462(6) 0.5941(11) 0.1658(9) 0.062(2) Uani 0.5 1 d D . P C 6
H50C H 0.5350 0.6206 0.2039 0.075 Uiso 0.5 1 calc R U P C 6
H50D H 0.5547 0.6486 0.1401 0.075 Uiso 0.5 1 calc R U P C 6
C1 C 0.8668(4) 0.9741(7) 0.3283(5) 0.035(2) Uani 1 1 d . . . . .
H1 H 0.8555 1.0269 0.3538 0.042 Uiso 1 1 calc R U . . .
C2 C 0.9189(4) 0.9292(7) 0.3747(5) 0.035(2) Uani 1 1 d . . . . .
H2A H 0.9109 0.9033 0.4151 0.042 Uiso 1 1 calc R U . . .
H2B H 0.9305 0.8753 0.3513 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9640(4) 1.0006(8) 0.3953(6) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.9970 0.9680 0.4224 0.055 Uiso 1 1 calc R U . . .
H3B H 0.9542 1.0505 0.4235 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9759(4) 1.0477(9) 0.3349(6) 0.048(3) Uani 1 1 d . . . . .
H4A H 1.0043 1.0967 0.3504 0.058 Uiso 1 1 calc R U . . .
H4B H 0.9897 0.9988 0.3095 0.058 Uiso 1 1 calc R U . . .
C5 C 0.9259(5) 1.0941(9) 0.2893(6) 0.053(3) Uani 1 1 d . . . . .
H5A H 0.9345 1.1205 0.2494 0.064 Uiso 1 1 calc R U . . .
H5B H 0.9141 1.1475 0.3130 0.064 Uiso 1 1 calc R U . . .
C6 C 0.8797(4) 1.0195(8) 0.2673(6) 0.049(3) Uani 1 1 d . . . . .
H6A H 0.8469 1.0511 0.2389 0.059 Uiso 1 1 calc R U . . .
H6B H 0.8905 0.9688 0.2404 0.059 Uiso 1 1 calc R U . . .
C7 C 0.8565(4) 0.7037(8) 0.1567(5) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.8487 0.6416 0.1321 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8518(6) 0.7809(9) 0.1060(7) 0.061(4) Uani 1 1 d . . . . .
H8A H 0.8558 0.8436 0.1289 0.074 Uiso 1 1 calc R U . . .
H8B H 0.8152 0.7785 0.0743 0.074 Uiso 1 1 calc R U . . .
C9 C 0.8935(6) 0.7738(11) 0.0667(7) 0.072(4) Uani 1 1 d . . . . .
H9A H 0.8872 0.7149 0.0393 0.087 Uiso 1 1 calc R U . . .
H9B H 0.8899 0.8293 0.0363 0.087 Uiso 1 1 calc R U . . .
C10 C 0.9485(5) 0.7718(10) 0.1133(7) 0.069(4) Uani 1 1 d . . . . .
H10A H 0.9558 0.8332 0.1379 0.083 Uiso 1 1 calc R U . . .
H10B H 0.9753 0.7645 0.0877 0.083 Uiso 1 1 calc R U . . .
C11 C 0.9548(5) 0.6905(12) 0.1626(7) 0.073(4) Uani 1 1 d . . . . .
H11A H 0.9916 0.6921 0.1939 0.087 Uiso 1 1 calc R U . . .
H11B H 0.9503 0.6289 0.1383 0.087 Uiso 1 1 calc R U . . .
C12 C 0.9125(4) 0.6977(11) 0.2027(6) 0.064(4) Uani 1 1 d . . . . .
H12A H 0.9154 0.6408 0.2318 0.077 Uiso 1 1 calc R U . . .
H12B H 0.9199 0.7551 0.2316 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6014(4) 0.8080(8) 0.3752(6) 0.043(3) Uani 1 1 d . . . . .
H19 H 0.6012 0.7511 0.4041 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5459(5) 0.8200(10) 0.3369(6) 0.062(4) Uani 1 1 d . . . . .
H20A H 0.5344 0.7641 0.3071 0.075 Uiso 1 1 calc R U . . .
H20B H 0.5426 0.8777 0.3085 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5084(6) 0.8301(13) 0.3823(9) 0.093(6) Uani 1 1 d . . . . .
H21A H 0.5101 0.7714 0.4093 0.111 Uiso 1 1 calc R U . . .
H21B H 0.4706 0.8389 0.3548 0.111 Uiso 1 1 calc R U . . .
C22 C 0.5264(6) 0.9175(12) 0.4289(9) 0.095(6) Uani 1 1 d . . . . .
H22A H 0.5214 0.9767 0.4018 0.114 Uiso 1 1 calc R U . . .
H22B H 0.5036 0.9222 0.4598 0.114 Uiso 1 1 calc R U . . .
C23 C 0.5819(6) 0.9091(11) 0.4666(8) 0.074(4) Uani 1 1 d . . . . .
H23A H 0.5854 0.8560 0.4989 0.088 Uiso 1 1 calc R U . . .
H23B H 0.5930 0.9687 0.4925 0.088 Uiso 1 1 calc R U . . .
C24 C 0.6200(5) 0.8912(8) 0.4241(6) 0.047(3) Uani 1 1 d . . . . .
H24A H 0.6565 0.8770 0.4536 0.057 Uiso 1 1 calc R U . . .
H24B H 0.6225 0.9499 0.3986 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6662(5) 0.5350(10) 0.4542(7) 0.068(4) Uani 1 1 d . . . . .
H25A H 0.6523 0.5855 0.4212 0.102 Uiso 1 1 calc R U . . .
H25B H 0.6372 0.5123 0.4721 0.102 Uiso 1 1 calc R U . . .
H25C H 0.6797 0.4818 0.4328 0.102 Uiso 1 1 calc R U . . .
C26 C 0.6977(6) 0.6831(10) 0.5647(7) 0.071(4) Uani 1 1 d . . . . .
H26A H 0.7272 0.7053 0.6025 0.106 Uiso 1 1 calc R U . . .
H26B H 0.6675 0.6614 0.5809 0.106 Uiso 1 1 calc R U . . .
H26C H 0.6857 0.7357 0.5330 0.106 Uiso 1 1 calc R U . . .
C27 C 0.7537(6) 0.4890(10) 0.5827(7) 0.073(4) Uani 1 1 d . . . . .
H27A H 0.7599 0.4322 0.5584 0.109 Uiso 1 1 calc R U . . .
H27B H 0.7299 0.4725 0.6103 0.109 Uiso 1 1 calc R U . . .
H27C H 0.7883 0.5124 0.6113 0.109 Uiso 1 1 calc R U . . .
C28 C 0.9179(6) 0.5279(11) 0.5196(8) 0.082(5) Uani 1 1 d . . . . .
H28A H 0.9147 0.5371 0.5648 0.124 Uiso 1 1 calc R U . . .
H28B H 0.9499 0.4888 0.5214 0.124 Uiso 1 1 calc R U . . .
H28C H 0.8856 0.4956 0.4921 0.124 Uiso 1 1 calc R U . . .
C29 C 0.9838(5) 0.7141(10) 0.5358(7) 0.064(4) Uani 1 1 d . . . . .
H29A H 0.9852 0.7770 0.5155 0.096 Uiso 1 1 calc R U . . .
H29B H 1.0174 0.6794 0.5388 0.096 Uiso 1 1 calc R U . . .
H29C H 0.9794 0.7225 0.5807 0.096 Uiso 1 1 calc R U . . .
C30 C 0.9316(5) 0.6266(10) 0.3974(6) 0.060(3) Uani 1 1 d . . . . .
H30A H 0.8975 0.6020 0.3682 0.089 Uiso 1 1 calc R U . . .
H30B H 0.9606 0.5806 0.3988 0.089 Uiso 1 1 calc R U . . .
H30C H 0.9403 0.6878 0.3799 0.089 Uiso 1 1 calc R U . . .
C31 C 0.8747(5) 0.9433(9) 0.5734(7) 0.060(4) Uani 1 1 d . . . . .
H31A H 0.8849 0.8930 0.6073 0.090 Uiso 1 1 calc R U . . .
H31B H 0.8853 1.0058 0.5943 0.090 Uiso 1 1 calc R U . . .
H31C H 0.8932 0.9325 0.5388 0.090 Uiso 1 1 calc R U . . .
C32 C 0.7626(5) 0.9600(8) 0.5971(6) 0.048(3) Uani 1 1 d . . . . .
H32A H 0.7240 0.9650 0.5741 0.072 Uiso 1 1 calc R U . . .
H32B H 0.7750 1.0191 0.6219 0.072 Uiso 1 1 calc R U . . .
H32C H 0.7688 0.9059 0.6282 0.072 Uiso 1 1 calc R U . . .
C33 C 0.7788(5) 1.0290(7) 0.4651(6) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.7938 1.0107 0.4286 0.079 Uiso 1 1 calc R U . . .
H33B H 0.7918 1.0929 0.4813 0.079 Uiso 1 1 calc R U . . .
H33C H 0.7392 1.0298 0.4489 0.079 Uiso 1 1 calc R U . . .
C34 C 0.7956(4) 0.4442(7) 0.3102(6) 0.041(3) Uani 1 1 d . . . . .
H34 H 0.8360 0.4452 0.3230 0.049 Uiso 1 1 calc R U . . .
C35 C 0.7771(7) 0.3761(10) 0.2525(8) 0.081(5) Uani 1 1 d . . . . .
H35A H 0.7906 0.3980 0.2150 0.097 Uiso 1 1 calc R U . . .
H35B H 0.7371 0.3756 0.2371 0.097 Uiso 1 1 calc R U . . .
C36 C 0.7981(11) 0.2722(12) 0.2731(11) 0.130(9) Uani 1 1 d . . . . .
H36A H 0.7822 0.2277 0.2358 0.156 Uiso 1 1 calc R U . . .
H36B H 0.8379 0.2707 0.2815 0.156 Uiso 1 1 calc R U . . .
C37 C 0.7837(10) 0.2395(13) 0.3349(12) 0.124(8) Uani 1 1 d . . . . .
H37A H 0.7440 0.2320 0.3241 0.149 Uiso 1 1 calc R U . . .
H37B H 0.8002 0.1760 0.3483 0.149 Uiso 1 1 calc R U . . .
C38 C 0.8009(8) 0.3024(11) 0.3889(9) 0.095(6) Uani 1 1 d . . . . .
H38A H 0.8408 0.3049 0.4031 0.115 Uiso 1 1 calc R U . . .
H38B H 0.7887 0.2783 0.4269 0.115 Uiso 1 1 calc R U . . .
C39 C 0.7786(6) 0.4026(9) 0.3707(7) 0.069(4) Uani 1 1 d . . . . .
H39A H 0.7920 0.4452 0.4098 0.083 Uiso 1 1 calc R U . . .
H39B H 0.7387 0.4008 0.3596 0.083 Uiso 1 1 calc R U . . .
C58 C 0.8933(18) 0.350(3) 0.169(2) 0.327(17) Uiso 1 1 d D . . . .
H58A H 0.9024 0.3402 0.1268 0.491 Uiso 1 1 calc R U . . .
H58B H 0.8593 0.3854 0.1604 0.491 Uiso 1 1 calc R U . . .
H58C H 0.8892 0.2874 0.1885 0.491 Uiso 1 1 calc R U . . .
C59 C 0.9437(9) 0.413(3) 0.223(2) 0.327(17) Uiso 1 1 d D . . . .
H59A H 0.9509 0.4713 0.2004 0.393 Uiso 1 1 calc R U . . .
H59B H 0.9312 0.4325 0.2618 0.393 Uiso 1 1 calc R U . . .
C60 C 1.0000 0.352(3) 0.2500 0.327(17) Uiso 1 2 d DS . P . .
H60A H 0.9964 0.3102 0.2867 0.393 Uiso 0.5 1 calc R U P . .
H60B H 1.0036 0.3102 0.2133 0.393 Uiso 0.5 1 calc R U P . .
O1 O 0.8694(3) 0.7091(5) 0.4789(3) 0.0363(17) Uani 1 1 d . . . . .
O2 O 0.7847(3) 0.8341(5) 0.5032(3) 0.0388(17) Uani 1 1 d . . . . .
O3 O 0.7699(3) 0.6266(5) 0.4917(3) 0.0358(16) Uani 1 1 d . . . . .
O4 O 0.7909(3) 0.6315(4) 0.3627(3) 0.0344(16) Uani 1 1 d . . . . .
O5 O 0.8052(3) 0.8365(5) 0.3739(3) 0.0355(17) Uani 1 1 d . . . . .
O6 O 0.7080(3) 0.7467(5) 0.3880(4) 0.0431(18) Uani 1 1 d . . . . .
O7 O 0.6322(3) 0.6903(5) 0.2802(4) 0.0447(18) Uani 1 1 d . . . . .
O8 O 0.6661(3) 0.8707(6) 0.2912(4) 0.049(2) Uani 1 1 d . . . . .
O9 O 0.7073(3) 0.5691(5) 0.2657(3) 0.0348(16) Uani 1 1 d . . . . .
O10 O 0.7984(3) 0.6204(5) 0.2395(3) 0.0321(15) Uani 1 1 d . . . . .
O11 O 0.8235(3) 0.8035(5) 0.2583(3) 0.0357(16) Uani 1 1 d . . . . .
O12 O 0.6574(3) 0.6838(6) 0.1676(4) 0.055(2) Uani 1 1 d . . . . .
O13 O 0.6763(3) 0.8688(5) 0.1703(4) 0.0446(19) Uani 1 1 d . . . . .
O14 O 0.7489(3) 0.7477(5) 0.1513(3) 0.0418(18) Uani 1 1 d . . . . .
O15 O 0.7544(3) 0.9387(5) 0.2695(4) 0.0420(18) Uani 1 1 d . . . . .
Si1 Si 0.92489(13) 0.6443(3) 0.48278(18) 0.0500(8) Uani 1 1 d . . . . .
Si2 Si 0.80065(12) 0.9409(2) 0.53487(14) 0.0357(7) Uani 1 1 d . . . . .
Si3 Si 0.72175(13) 0.5830(2) 0.52272(18) 0.0488(9) Uani 1 1 d . . . . .
Si4 Si 0.81077(11) 0.88612(19) 0.30619(14) 0.0307(6) Uani 1 1 d . . . . .
Si5 Si 0.65272(10) 0.7803(2) 0.33178(14) 0.0325(6) Uani 1 1 d . . . . .
Si6 Si 0.77237(10) 0.56880(18) 0.29374(13) 0.0267(6) Uani 1 1 d . . . . .
Si7 Si 0.68929(12) 0.9277(2) 0.23938(18) 0.0425(8) Uani 1 1 d . . . . .
Si8 Si 0.80547(11) 0.7189(2) 0.20338(13) 0.0319(6) Uani 1 1 d . . . . .
Si9 Si 0.68475(12) 0.7679(3) 0.13571(15) 0.0461(8) Uani 1 1 d . . . . .
Si10 Si 0.65030(11) 0.6204(2) 0.22907(14) 0.0343(6) Uani 1 1 d . . . . .
U1 U 0.78906(2) 0.73036(3) 0.43445(2) 0.02796(11) 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 0.0033 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'
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
C14 C13 H13 106.1 . . ?
C14 C13 Si9 109.8(11) . . ?
C18 C13 H13 106.1 . . ?
C18 C13 C14 112.9(7) . . ?
C18 C13 Si9 115.0(12) . . ?
Si9 C13 H13 106.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.6(7) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.1(7) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.8(7) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 111.9(7) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C13 C18 C17 112.7(7) . . ?
C13 C18 H18A 109.1 . . ?
C13 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C14A C13A H13A 107.2 . . ?
C14A C13A Si9 112.0(12) . . ?
C18A C13A H13A 107.2 . . ?
C18A C13A C14A 112.8(7) . . ?
C18A C13A Si9 110.2(11) . . ?
Si9 C13A H13A 107.2 . . ?
C13A C14A H14C 109.3 . . ?
C13A C14A H14D 109.3 . . ?
C13A C14A C15A 111.8(7) . . ?
H14C C14A H14D 107.9 . . ?
C15A C14A H14C 109.3 . . ?
C15A C14A H14D 109.3 . . ?
C14A C15A H15C 109.4 . . ?
C14A C15A H15D 109.4 . . ?
H15C C15A H15D 108.0 . . ?
C16A C15A C14A 111.1(7) . . ?
C16A C15A H15C 109.4 . . ?
C16A C15A H15D 109.4 . . ?
C15A C16A H16C 109.3 . . ?
C15A C16A H16D 109.3 . . ?
H16C C16A H16D 108.0 . . ?
C17A C16A C15A 111.5(7) . . ?
C17A C16A H16C 109.3 . . ?
C17A C16A H16D 109.3 . . ?
C16A C17A H17C 109.1 . . ?
C16A C17A H17D 109.1 . . ?
H17C C17A H17D 107.8 . . ?
C18A C17A C16A 112.5(7) . . ?
C18A C17A H17C 109.1 . . ?
C18A C17A H17D 109.1 . . ?
C13A C18A C17A 113.1(7) . . ?
C13A C18A H18C 109.0 . . ?
C13A C18A H18D 109.0 . . ?
C17A C18A H18C 109.0 . . ?
C17A C18A H18D 109.0 . . ?
H18C C18A H18D 107.8 . . ?
C41 C40 H40 107.6 . . ?
C41 C40 C45 112.4(7) . . ?
C41 C40 Si7 112.5(12) . . ?
C45 C40 H40 107.6 . . ?
C45 C40 Si7 108.9(11) . . ?
Si7 C40 H40 107.6 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
C40 C41 C42 112.7(7) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C41 C42 C43 112.3(7) . . ?
H42A C42 H42B 107.9 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
C42 C43 C44 111.7(7) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.4(7) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C40 C45 C44 111.9(7) . . ?
C40 C45 H45A 109.2 . . ?
C40 C45 H45B 109.2 . . ?
C44 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C41A C40A H40A 108.8 . . ?
C41A C40A Si7 108.0(12) . . ?
C45A C40A H40A 108.8 . . ?
C45A C40A C41A 112.9(8) . . ?
C45A C40A Si7 109.5(11) . . ?
Si7 C40A H40A 108.8 . . ?
C40A C41A H41C 109.1 . . ?
C40A C41A H41D 109.1 . . ?
H41C C41A H41D 107.8 . . ?
C42A C41A C40A 112.6(7) . . ?
C42A C41A H41C 109.1 . . ?
C42A C41A H41D 109.1 . . ?
C41A C42A H42C 109.3 . . ?
C41A C42A H42D 109.3 . . ?
C41A C42A C43A 111.8(7) . . ?
H42C C42A H42D 107.9 . . ?
C43A C42A H42C 109.3 . . ?
C43A C42A H42D 109.3 . . ?
C42A C43A H43C 109.3 . . ?
C42A C43A H43D 109.3 . . ?
H43C C43A H43D 108.0 . . ?
C44A C43A C42A 111.6(8) . . ?
C44A C43A H43C 109.3 . . ?
C44A C43A H43D 109.3 . . ?
C43A C44A H44C 109.3 . . ?
C43A C44A H44D 109.3 . . ?
C43A C44A C45A 111.6(8) . . ?
H44C C44A H44D 108.0 . . ?
C45A C44A H44C 109.3 . . ?
C45A C44A H44D 109.3 . . ?
C40A C45A C44A 112.5(8) . . ?
C40A C45A H45C 109.1 . . ?
C40A C45A H45D 109.1 . . ?
C44A C45A H45C 109.1 . . ?
C44A C45A H45D 109.1 . . ?
H45C C45A H45D 107.8 . . ?
C50 C49 H49 108.5 . . ?
C50 C49 C54 110.1(8) . . ?
C50 C49 Si10 115.6(9) . . ?
C54 C49 H49 108.5 . . ?
C54 C49 Si10 105.5(7) . . ?
Si10 C49 H49 108.5 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
C49 C50 C51 109.3(8) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.8 . . ?
C51 C50 H50B 109.8 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 C50 109.1(8) . . ?
C52 C51 H51A 109.9 . . ?
C52 C51 H51B 109.9 . . ?
C49 C54 H54A 109.6 . . ?
C49 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C53 C54 C49 110.4(8) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C54 C53 C52 91.3(13) . 2_655 ?
C54 C53 C52 110.1(8) . . ?
C52 C53 C52 81.0(15) . 2_655 ?
C51 C52 C53 163.4(14) . 2_655 ?
C53 C52 C51 109.5(8) . . ?
C53 C52 C53 87.0(13) . 2_655 ?
C54A C49A H49A 111.7 . . ?
C54A C49A C50A 109.0(17) . . ?
C54A C49A Si10 108.5(12) . . ?
C50A C49A H49A 111.7 . . ?
C50A C49A Si10 103.9(15) . . ?
Si10 C49A H49A 111.7 . . ?
C49A C54A H54C 109.4 . . ?
C49A C54A H54D 109.4 . . ?
C49A C54A C53A 111.0(8) . . ?
H54C C54A H54D 108.0 . . ?
C53A C54A H54C 109.4 . . ?
C53A C54A H54D 109.4 . . ?
C54A C53A H53A 109.9 . . ?
C54A C53A H53B 109.9 . . ?
C54A C53A C52A 109.1(8) . . ?
H53A C53A H53B 108.3 . . ?
C52A C53A H53A 109.9 . . ?
C52A C53A H53B 109.9 . . ?
C53A C52A H52A 109.6 . . ?
C53A C52A H52B 109.6 . . ?
H52A C52A H52B 108.1 . . ?
C51A C52A C53A 110.2(8) . . ?
C51A C52A H52A 109.6 . . ?
C51A C52A H52B 109.6 . . ?
C52A C51A H51C 109.6 . . ?
C52A C51A H51D 109.6 . . ?
C52A C51A C50A 110.5(8) . . ?
H51C C51A H51D 108.1 . . ?
C50A C51A H51C 109.6 . . ?
C50A C51A H51D 109.6 . . ?
C49A C50A H50C 108.9 . . ?
C49A C50A H50D 108.9 . . ?
C51A C50A C49A 113.3(9) . . ?
C51A C50A H50C 108.9 . . ?
C51A C50A H50D 108.9 . . ?
H50C C50A H50D 107.7 . . ?
C2 C1 H1 107.4 . . ?
C2 C1 Si4 111.3(6) . . ?
C6 C1 H1 107.4 . . ?
C6 C1 C2 109.6(8) . . ?
C6 C1 Si4 113.6(8) . . ?
Si4 C1 H1 107.4 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 112.0(8) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.7(9) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 111.8(9) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.2(9) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C1 C6 C5 110.9(10) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 H7 107.4 . . ?
C8 C7 C12 111.6(10) . . ?
C8 C7 Si8 111.1(7) . . ?
C12 C7 H7 107.4 . . ?
C12 C7 Si8 111.6(7) . . ?
Si8 C7 H7 107.4 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
C7 C8 C9 113.8(11) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 109.8(12) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C9 C10 C11 111.2(11) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C10 C11 C12 111.2(12) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C7 C12 C11 110.8(10) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C20 C19 H19 104.8 . . ?
C20 C19 C24 110.9(10) . . ?
C20 C19 Si5 119.4(9) . . ?
C24 C19 H19 104.8 . . ?
C24 C19 Si5 110.6(7) . . ?
Si5 C19 H19 104.8 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.5(12) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C20 C21 C22 109.2(12) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 111.0(12) . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C22 C23 C24 113.8(13) . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C19 C24 H24A 109.1 . . ?
C19 C24 H24B 109.1 . . ?
C23 C24 C19 112.4(10) . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
C35 C34 H34 107.3 . . ?
C35 C34 C39 108.2(11) . . ?
C35 C34 Si6 115.9(9) . . ?
C39 C34 H34 107.3 . . ?
C39 C34 Si6 110.6(7) . . ?
Si6 C34 H34 107.3 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C34 C35 C36 111.1(14) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C37 C36 C35 111.4(15) . . ?
C37 C36 H36A 109.3 . . ?
C37 C36 H36B 109.3 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.5(18) . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C37 C38 C39 111.5(16) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C34 C39 H39A 109.2 . . ?
C34 C39 H39B 109.2 . . ?
C38 C39 C34 111.9(11) . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
C58 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C60 C59 C58 113(4) . . ?
C60 C59 H59A 108.9 . . ?
C60 C59 H59B 108.9 . . ?
C59 C60 C59 118(4) 2_755 . ?
C59 C60 H60A 107.8 . . ?
C59 C60 H60A 107.8 2_755 . ?
C59 C60 H60B 107.8 . . ?
C59 C60 H60B 107.8 2_755 . ?
H60A C60 H60B 107.2 . . ?
Si1 O1 U1 147.7(4) . . ?
Si2 O2 U1 149.8(4) . . ?
Si3 O3 U1 145.2(4) . . ?
Si6 O4 U1 160.5(4) . . ?
Si4 O5 U1 157.8(4) . . ?
Si5 O6 U1 159.0(5) . . ?
Si10 O7 Si5 143.0(5) . . ?
Si7 O8 Si5 158.1(6) . . ?
Si6 O9 Si10 152.1(5) . . ?
Si8 O10 Si6 145.8(4) . . ?
Si4 O11 Si8 152.6(5) . . ?
Si9 O12 Si10 153.2(6) . . ?
Si7 O13 Si9 145.0(5) . . ?
Si8 O14 Si9 149.6(5) . . ?
Si4 O15 Si7 146.4(5) . . ?
C28 Si1 C29 111.9(7) . . ?
C28 Si1 C30 109.3(7) . . ?
C30 Si1 C29 110.9(6) . . ?
O1 Si1 C28 108.6(6) . . ?
O1 Si1 C29 106.5(5) . . ?
O1 Si1 C30 109.5(5) . . ?
C31 Si2 C33 112.0(6) . . ?
C32 Si2 C31 112.2(6) . . ?
C32 Si2 C33 110.3(6) . . ?
O2 Si2 C31 107.6(5) . . ?
O2 Si2 C32 106.9(5) . . ?
O2 Si2 C33 107.5(5) . . ?
C25 Si3 C26 110.7(7) . . ?
C27 Si3 C25 111.7(7) . . ?
C27 Si3 C26 111.3(7) . . ?
O3 Si3 C25 109.5(5) . . ?
O3 Si3 C26 107.0(5) . . ?
O3 Si3 C27 106.5(5) . . ?
O5 Si4 C1 108.7(4) . . ?
O5 Si4 O11 108.4(4) . . ?
O5 Si4 O15 108.7(4) . . ?
O11 Si4 C1 110.3(4) . . ?
O15 Si4 C1 110.5(4) . . ?
O15 Si4 O11 110.1(4) . . ?
O6 Si5 C19 108.0(5) . . ?
O6 Si5 O7 107.7(4) . . ?
O7 Si5 C19 109.8(4) . . ?
O8 Si5 C19 112.5(5) . . ?
O8 Si5 O6 109.2(4) . . ?
O8 Si5 O7 109.5(4) . . ?
O4 Si6 C34 110.1(4) . . ?
O9 Si6 C34 108.7(4) . . ?
O9 Si6 O4 109.5(4) . . ?
O9 Si6 O10 109.6(4) . . ?
O10 Si6 C34 111.8(4) . . ?
O10 Si6 O4 107.2(4) . . ?
O8 Si7 C40 115.9(8) . . ?
O8 Si7 C40A 100.2(6) . . ?
O8 Si7 O13 109.2(4) . . ?
O8 Si7 O15 109.2(4) . . ?
O13 Si7 C40 102.4(7) . . ?
O13 Si7 C40A 115.8(8) . . ?
O13 Si7 O15 109.1(4) . . ?
O15 Si7 C40 110.7(7) . . ?
O15 Si7 C40A 112.8(7) . . ?
O10 Si8 C7 109.8(4) . . ?
O10 Si8 O11 110.0(4) . . ?
O10 Si8 O14 109.4(4) . . ?
O11 Si8 C7 110.4(4) . . ?
O14 Si8 C7 108.5(4) . . ?
O14 Si8 O11 108.7(4) . . ?
O12 Si9 C13 102.1(6) . . ?
O12 Si9 C13A 118.1(8) . . ?
O12 Si9 O13 108.7(4) . . ?
O12 Si9 O14 109.4(4) . . ?
O13 Si9 C13 119.8(8) . . ?
O13 Si9 C13A 101.9(7) . . ?
O14 Si9 C13 107.8(7) . . ?
O14 Si9 C13A 109.6(6) . . ?
O14 Si9 O13 108.6(4) . . ?
O7 Si10 C49 108.1(5) . . ?
O7 Si10 C49A 111.4(6) . . ?
O7 Si10 O9 110.4(4) . . ?
O7 Si10 O12 108.2(5) . . ?
O9 Si10 C49 110.5(5) . . ?
O9 Si10 C49A 111.1(10) . . ?
O12 Si10 C49 110.3(5) . . ?
O12 Si10 C49A 106.3(9) . . ?
O12 Si10 O9 109.2(4) . . ?
O1 U1 O2 91.9(3) . . ?
O1 U1 O4 90.3(3) . . ?
O1 U1 O5 91.7(3) . . ?
O1 U1 O6 177.8(3) . . ?
O2 U1 O5 88.8(3) . . ?
O3 U1 O1 90.7(3) . . ?
O3 U1 O2 91.3(3) . . ?
O3 U1 O4 90.4(3) . . ?
O3 U1 O5 177.6(3) . . ?
O3 U1 O6 88.5(3) . . ?
O4 U1 O2 177.2(3) . . ?
O4 U1 O5 89.3(3) . . ?
O4 U1 O6 87.7(3) . . ?
O6 U1 O2 90.2(3) . . ?
O6 U1 O5 89.1(3) . . ?
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
C13 H13 1.0000 . ?
C13 C14 1.523(8) . ?
C13 C18 1.520(8) . ?
C13 Si9 1.901(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.526(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.531(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.525(8) . ?
C13A C18A 1.519(8) . ?
C13A Si9 1.826(15) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.532(8) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.531(8) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.526(8) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.524(8) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C40 H40 1.0000 . ?
C40 C41 1.523(8) . ?
C40 C45 1.525(8) . ?
C40 Si7 1.853(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.524(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.528(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.529(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.531(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C40A H40A 1.0000 . ?
C40A C41A 1.525(8) . ?
C40A C45A 1.519(8) . ?
C40A Si7 1.902(16) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.525(8) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.530(8) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C44A 1.528(8) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.530(8) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C49 H49 1.0000 . ?
C49 C50 1.538(9) . ?
C49 C54 1.547(8) . ?
C49 Si10 1.958(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.549(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.548(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.540(9) . ?
C53 C52 1.542(9) . ?
C53 C52 1.78(3) 2_655 ?
C52 C53 1.78(3) 2_655 ?
C49A H49A 1.0000 . ?
C49A C54A 1.537(9) . ?
C49A C50A 1.56(3) . ?
C49A Si10 1.812(17) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C53A 1.542(9) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53A C52A 1.543(9) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C52A C51A 1.535(9) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C50A 1.545(8) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C1 H1 1.0000 . ?
C1 C2 1.550(13) . ?
C1 C6 1.539(14) . ?
C1 Si4 1.856(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.502(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.527(15) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.516(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.554(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.493(15) . ?
C7 C12 1.495(14) . ?
C7 Si8 1.855(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.528(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.479(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.510(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.554(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.440(16) . ?
C19 C24 1.533(14) . ?
C19 Si5 1.842(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.539(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.549(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.43(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.517(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 Si3 1.843(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 Si3 1.848(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 Si3 1.842(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 Si1 1.828(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 Si1 1.881(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 Si1 1.855(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 Si2 1.854(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 Si2 1.851(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 Si2 1.869(12) . ?
C34 H34 1.0000 . ?
C34 C35 1.503(18) . ?
C34 C39 1.561(15) . ?
C34 Si6 1.843(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.57(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.51(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.40(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.521(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C59 1.71(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.64(3) . ?
C60 C59 1.64(3) 2_755 ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O1 Si1 1.676(7) . ?
O1 U1 2.041(7) . ?
O2 Si2 1.638(7) . ?
O2 U1 2.064(7) . ?
O3 Si3 1.666(7) . ?
O3 U1 2.027(6) . ?
O4 Si6 1.638(7) . ?
O4 U1 2.047(6) . ?
O5 Si4 1.615(7) . ?
O5 U1 2.066(6) . ?
O6 Si5 1.641(7) . ?
O6 U1 2.055(7) . ?
O7 Si5 1.644(8) . ?
O7 Si10 1.609(7) . ?
O8 Si5 1.611(8) . ?
O8 Si7 1.588(8) . ?
O9 Si6 1.615(7) . ?
O9 Si10 1.621(7) . ?
O10 Si6 1.635(7) . ?
O10 Si8 1.604(7) . ?
O11 Si4 1.620(7) . ?
O11 Si8 1.622(7) . ?
O12 Si9 1.608(9) . ?
O12 Si10 1.611(8) . ?
O13 Si7 1.611(8) . ?
O13 Si9 1.627(8) . ?
O14 Si8 1.607(7) . ?
O14 Si9 1.618(7) . ?
O15 Si4 1.618(7) . ?
O15 Si7 1.626(7) . ?
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
C13 C14 C15 C16 52(2) . . . . ?
C14 C13 C18 C17 51(2) . . . . ?
C14 C15 C16 C17 -53.6(19) . . . . ?
C15 C16 C17 C18 53.7(19) . . . . ?
C16 C17 C18 C13 -52(2) . . . . ?
C18 C13 C14 C15 -51(2) . . . . ?
C13A C14A C15A C16A -54.9(18) . . . . ?
C14A C13A C18A C17A -50(2) . . . . ?
C14A C13A Si9 O12 -80.6(14) . . . . ?
C14A C13A Si9 O13 160.5(12) . . . . ?
C14A C13A Si9 O14 45.6(14) . . . . ?
C14A C15A C16A C17A 55.4(18) . . . . ?
C15A C16A C17A C18A -53.2(19) . . . . ?
C16A C17A C18A C13A 50(2) . . . . ?
C18A C13A C14A C15A 52.3(19) . . . . ?
C18A C13A Si9 O12 45.9(15) . . . . ?
C18A C13A Si9 O13 -73.1(13) . . . . ?
C18A C13A Si9 O14 172.0(11) . . . . ?
C40 C41 C42 C43 -52(2) . . . . ?
C41 C40 C45 C44 -53(2) . . . . ?
C41 C40 Si7 O8 -65.3(14) . . . . ?
C41 C40 Si7 O13 53.4(13) . . . . ?
C41 C40 Si7 O15 169.6(11) . . . . ?
C41 C42 C43 C44 53(2) . . . . ?
C42 C43 C44 C45 -54.6(19) . . . . ?
C43 C44 C45 C40 54.3(19) . . . . ?
C45 C40 C41 C42 51(2) . . . . ?
C45 C40 Si7 O8 60.0(14) . . . . ?
C45 C40 Si7 O13 178.7(11) . . . . ?
C45 C40 Si7 O15 -65.1(13) . . . . ?
C40A C41A C42A C43A 52(2) . . . . ?
C41A C40A C45A C44A 51(2) . . . . ?
C41A C42A C43A C44A -55(2) . . . . ?
C42A C43A C44A C45A 54.7(19) . . . . ?
C43A C44A C45A C40A -53(2) . . . . ?
C45A C40A C41A C42A -51(2) . . . . ?
C49 C50 C51 C52 60.9(18) . . . . ?
C49 C54 C53 C52 -57.6(19) . . . . ?
C49 C54 C53 C52 -138.5(14) . . . 2_655 ?
C50 C49 C54 C53 58.0(18) . . . . ?
C50 C51 C52 C53 120(4) . . . 2_655 ?
C50 C51 C52 C53 -60.6(18) . . . . ?
C54 C49 C50 C51 -59.6(18) . . . . ?
C54 C53 C52 C51 59.1(19) . . . . ?
C54 C53 C52 C53 -121.0(12) . . . 2_655 ?
C52 C53 C52 C51 147.1(9) 2_655 . . . ?
C52 C53 C52 C53 -33.0(12) 2_655 . . 2_655 ?
C49A C54A C53A C52A 62(2) . . . . ?
C54A C49A C50A C51A 53(2) . . . . ?
C54A C49A Si10 O7 168.0(15) . . . . ?
C54A C49A Si10 O9 -68(2) . . . . ?
C54A C49A Si10 O12 50(2) . . . . ?
C54A C53A C52A C51A -61.1(18) . . . . ?
C53A C52A C51A C50A 57(2) . . . . ?
C52A C51A C50A C49A -53(2) . . . . ?
C50A C49A C54A C53A -57(2) . . . . ?
C50A C49A Si10 O7 52.1(15) . . . . ?
C50A C49A Si10 O9 175.6(11) . . . . ?
C50A C49A Si10 O12 -65.6(12) . . . . ?
C1 C2 C3 C4 -55.3(12) . . . . ?
C2 C1 C6 C5 -56.2(12) . . . . ?
C2 C1 Si4 O5 50.3(8) . . . . ?
C2 C1 Si4 O11 -68.5(8) . . . . ?
C2 C1 Si4 O15 169.5(7) . . . . ?
C2 C3 C4 C5 55.7(13) . . . . ?
C3 C4 C5 C6 -56.0(14) . . . . ?
C4 C5 C6 C1 57.1(13) . . . . ?
C6 C1 C2 C3 55.8(12) . . . . ?
C6 C1 Si4 O5 174.5(7) . . . . ?
C6 C1 Si4 O11 55.8(8) . . . . ?
C6 C1 Si4 O15 -66.2(8) . . . . ?
C7 C8 C9 C10 -55.4(17) . . . . ?
C8 C7 C12 C11 -51.9(15) . . . . ?
C8 C7 Si8 O10 161.9(8) . . . . ?
C8 C7 Si8 O11 -76.6(9) . . . . ?
C8 C7 Si8 O14 42.4(10) . . . . ?
C8 C9 C10 C11 56.7(16) . . . . ?
C9 C10 C11 C12 -57.5(16) . . . . ?
C10 C11 C12 C7 54.4(17) . . . . ?
C12 C7 C8 C9 53.5(16) . . . . ?
C12 C7 Si8 O10 -72.8(10) . . . . ?
C12 C7 Si8 O11 48.7(10) . . . . ?
C12 C7 Si8 O14 167.7(9) . . . . ?
C19 C20 C21 C22 58.9(19) . . . . ?
C20 C19 C24 C23 51.6(15) . . . . ?
C20 C19 Si5 O6 -167.1(10) . . . . ?
C20 C19 Si5 O7 -50.0(12) . . . . ?
C20 C19 Si5 O8 72.3(11) . . . . ?
C20 C21 C22 C23 -56(2) . . . . ?
C21 C22 C23 C24 53(2) . . . . ?
C22 C23 C24 C19 -50.7(17) . . . . ?
C24 C19 C20 C21 -56.6(16) . . . . ?
C24 C19 Si5 O6 62.3(9) . . . . ?
C24 C19 Si5 O7 179.4(8) . . . . ?
C24 C19 Si5 O8 -58.3(10) . . . . ?
C34 C35 C36 C37 53(2) . . . . ?
C35 C34 C39 C38 56.4(17) . . . . ?
C35 C34 Si6 O4 174.6(9) . . . . ?
C35 C34 Si6 O9 54.6(11) . . . . ?
C35 C34 Si6 O10 -66.4(11) . . . . ?
C35 C36 C37 C38 -54(3) . . . . ?
C36 C37 C38 C39 56(2) . . . . ?
C37 C38 C39 C34 -58(2) . . . . ?
C39 C34 C35 C36 -53.7(17) . . . . ?
C39 C34 Si6 O4 51.0(10) . . . . ?
C39 C34 Si6 O9 -68.9(10) . . . . ?
C39 C34 Si6 O10 170.0(8) . . . . ?
C58 C59 C60 C59 157(4) . . . 2_755 ?
Si4 C1 C2 C3 -177.8(7) . . . . ?
Si4 C1 C6 C5 178.6(8) . . . . ?
Si4 O11 Si8 C7 155.4(10) . . . . ?
Si4 O11 Si8 O10 -83.2(11) . . . . ?
Si4 O11 Si8 O14 36.5(11) . . . . ?
Si4 O15 Si7 C40 174.4(11) . . . . ?
Si4 O15 Si7 C40A 156.2(11) . . . . ?
Si4 O15 Si7 O8 45.7(11) . . . . ?
Si4 O15 Si7 O13 -73.6(10) . . . . ?
Si5 C19 C20 C21 172.9(10) . . . . ?
Si5 C19 C24 C23 -173.5(10) . . . . ?
Si5 O7 Si10 C49 175.1(9) . . . . ?
Si5 O7 Si10 C49A 178.1(13) . . . . ?
Si5 O7 Si10 O9 54.1(10) . . . . ?
Si5 O7 Si10 O12 -65.4(10) . . . . ?
Si5 O8 Si7 C40 158.0(15) . . . . ?
Si5 O8 Si7 C40A 165.1(16) . . . . ?
Si5 O8 Si7 O13 43.0(16) . . . . ?
Si5 O8 Si7 O15 -76.3(16) . . . . ?
Si6 C34 C35 C36 -178.5(12) . . . . ?
Si6 C34 C39 C38 -175.7(12) . . . . ?
Si6 O9 Si10 C49 161.2(10) . . . . ?
Si6 O9 Si10 C49A 156.6(11) . . . . ?
Si6 O9 Si10 O7 -79.2(11) . . . . ?
Si6 O9 Si10 O12 39.6(11) . . . . ?
Si6 O10 Si8 C7 169.3(8) . . . . ?
Si6 O10 Si8 O11 47.6(9) . . . . ?
Si6 O10 Si8 O14 -71.7(9) . . . . ?
Si7 C40 C41 C42 174.7(14) . . . . ?
Si7 C40 C45 C44 -178.0(14) . . . . ?
Si7 C40A C41A C42A -171.8(14) . . . . ?
Si7 C40A C45A C44A 171.2(15) . . . . ?
Si7 O8 Si5 C19 -165.2(15) . . . . ?
Si7 O8 Si5 O6 74.9(16) . . . . ?
Si7 O8 Si5 O7 -42.8(16) . . . . ?
Si7 O13 Si9 C13 178.8(9) . . . . ?
Si7 O13 Si9 C13A -172.4(10) . . . . ?
Si7 O13 Si9 O12 62.1(10) . . . . ?
Si7 O13 Si9 O14 -56.8(9) . . . . ?
Si7 O15 Si4 C1 -173.6(9) . . . . ?
Si7 O15 Si4 O5 -54.3(11) . . . . ?
Si7 O15 Si4 O11 64.3(10) . . . . ?
Si8 C7 C8 C9 178.8(10) . . . . ?
Si8 C7 C12 C11 -176.9(10) . . . . ?
Si8 O10 Si6 C34 -172.2(8) . . . . ?
Si8 O10 Si6 O4 -51.5(9) . . . . ?
Si8 O10 Si6 O9 67.2(9) . . . . ?
Si8 O11 Si4 C1 -158.2(10) . . . . ?
Si8 O11 Si4 O5 82.9(11) . . . . ?
Si8 O11 Si4 O15 -35.9(11) . . . . ?
Si8 O14 Si9 C13 -156.8(11) . . . . ?
Si8 O14 Si9 C13A -177.5(11) . . . . ?
Si8 O14 Si9 O12 -46.5(11) . . . . ?
Si8 O14 Si9 O13 72.0(11) . . . . ?
Si9 C13 C14 C15 179.6(15) . . . . ?
Si9 C13 C18 C17 178.0(15) . . . . ?
Si9 C13A C14A C15A 177.3(14) . . . . ?
Si9 C13A C18A C17A -176.0(15) . . . . ?
Si9 O12 Si10 C49 179.3(12) . . . . ?
Si9 O12 Si10 C49A -179.0(14) . . . . ?
Si9 O12 Si10 O7 61.2(13) . . . . ?
Si9 O12 Si10 O9 -59.0(14) . . . . ?
Si9 O13 Si7 C40 177.7(10) . . . . ?
Si9 O13 Si7 C40A -171.1(9) . . . . ?
Si9 O13 Si7 O8 -59.0(9) . . . . ?
Si9 O13 Si7 O15 60.4(9) . . . . ?
Si9 O14 Si8 C7 172.9(10) . . . . ?
Si9 O14 Si8 O10 53.1(11) . . . . ?
Si9 O14 Si8 O11 -67.0(11) . . . . ?
Si10 C49 C50 C51 -178.9(11) . . . . ?
Si10 C49 C54 C53 -176.6(12) . . . . ?
Si10 C49A C54A C53A -169.4(14) . . . . ?
Si10 C49A C50A C51A 168.5(13) . . . . ?
Si10 O7 Si5 C19 -176.1(9) . . . . ?
Si10 O7 Si5 O6 -58.7(10) . . . . ?
Si10 O7 Si5 O8 59.9(10) . . . . ?
Si10 O9 Si6 C34 -164.9(10) . . . . ?
Si10 O9 Si6 O4 74.8(11) . . . . ?
Si10 O9 Si6 O10 -42.5(11) . . . . ?
Si10 O12 Si9 C13 173.8(14) . . . . ?
Si10 O12 Si9 C13A -174.0(13) . . . . ?
Si10 O12 Si9 O13 -58.7(13) . . . . ?
Si10 O12 Si9 O14 59.8(14) . . . . ?
U1 O1 Si1 C28 -72.2(10) . . . . ?
U1 O1 Si1 C29 167.1(8) . . . . ?
U1 O1 Si1 C30 47.1(9) . . . . ?
U1 O2 Si2 C31 -65.6(10) . . . . ?
U1 O2 Si2 C32 173.7(9) . . . . ?
U1 O2 Si2 C33 55.3(10) . . . . ?
U1 O3 Si3 C25 67.6(9) . . . . ?
U1 O3 Si3 C26 -52.4(9) . . . . ?
U1 O3 Si3 C27 -171.5(8) . . . . ?
U1 O4 Si6 C34 -143.6(12) . . . . ?
U1 O4 Si6 O9 -24.2(13) . . . . ?
U1 O4 Si6 O10 94.7(12) . . . . ?
U1 O5 Si4 C1 -148.0(11) . . . . ?
U1 O5 Si4 O11 -28.1(12) . . . . ?
U1 O5 Si4 O15 91.6(12) . . . . ?
U1 O6 Si5 C19 -145.2(12) . . . . ?
U1 O6 Si5 O7 96.3(12) . . . . ?
U1 O6 Si5 O8 -22.5(13) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.407 -0.706 -0.385 2202.7 0.0 ?
2 0.262 0.252 0.711 2.4 0.0 ?
3 0.262 0.748 0.211 2.4 0.0 ?
4 0.738 0.252 0.789 2.4 0.0 ?
5 0.738 0.748 0.289 2.4 0.0 ?
