#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:50:03 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559608.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_1559608
loop_
_publ_author_name
'Bayer, Uwe'
'Werner, Daniel'
'Berkefeld, Andreas'
'Maichle-Mössmer, Cäcilia'
'Anwander, Reiner'
_publ_section_title
;
 Cerium-quinone redox couples put under scrutiny.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              1343
_journal_page_last               1351
_journal_paper_doi               10.1039/d0sc04489j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C76 H162 Ce2 O10 Si6'
_chemical_formula_weight         1684.83
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                92.596(3)
_cell_angle_beta                 93.946(3)
_cell_angle_gamma                114.855(3)
_cell_formula_units_Z            1
_cell_length_a                   11.655(2)
_cell_length_b                   12.402(2)
_cell_length_c                   17.499(3)
_cell_measurement_reflns_used    4618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.2528
_cell_measurement_theta_min      2.2385
_cell_volume                     2282.0(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13404
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_min         1.816
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4118
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         10190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0452
_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)+(0.0412P)²+2.0870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9172
_reflns_number_total             10190
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04489j2.cif
_cod_data_source_block           6-tBu2hq_mo_Ub105_2_0m_5
_cod_depositor_comments
;Adding full bibliography for 1559596--1559611.cif.

 Adding full bibliography for 1559596--1559611.cif.
;
_cod_original_cell_volume        2281.9(7)
_cod_database_code               1559608
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.753
_shelx_estimated_absorpt_t_max   0.963
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 0.9337(4) 0.4265(4) 0.4346(2) 0.0133(9) Uani 1 1 d . . . . .
C2 C 0.8712(4) 0.4467(4) 0.4948(3) 0.0163(9) Uani 1 1 d . . . . .
H2 H 0.781010 0.408880 0.489927 0.020 Uiso 1 1 calc R U . . .
C3 C 0.9330(4) 0.5188(4) 0.5616(3) 0.0139(9) Uani 1 1 d . . . . .
C4 C 0.8587(4) 0.5381(4) 0.6258(3) 0.0171(10) Uani 1 1 d . . . . .
C5 C 0.8919(5) 0.4906(4) 0.7005(3) 0.0205(11) Uani 1 1 d . . . . .
H5A H 0.844210 0.503198 0.741373 0.031 Uiso 1 1 calc R U . . .
H5B H 0.983163 0.533442 0.716137 0.031 Uiso 1 1 calc R U . . .
H5C H 0.869246 0.405271 0.691421 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8905(5) 0.6706(4) 0.6398(3) 0.0232(11) Uani 1 1 d . . . . .
H6A H 0.846513 0.682496 0.682898 0.035 Uiso 1 1 calc R U . . .
H6B H 0.862868 0.698296 0.593471 0.035 Uiso 1 1 calc R U . . .
H6C H 0.982393 0.715908 0.651885 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7142(5) 0.4714(4) 0.6067(3) 0.0204(10) Uani 1 1 d . . . . .
H7A H 0.671355 0.485363 0.649799 0.031 Uiso 1 1 calc R U . . .
H7B H 0.690527 0.385836 0.597751 0.031 Uiso 1 1 calc R U . . .
H7C H 0.688615 0.500568 0.560408 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7834(5) 0.6047(4) 0.1480(3) 0.0216(10) Uani 1 1 d . . . . .
H8 H 0.724613 0.564277 0.100778 0.026 Uiso 1 1 calc R U . . .
C9 C 0.9007(5) 0.5778(5) 0.1431(3) 0.0257(11) Uani 1 1 d . . . . .
H9A H 0.875809 0.492563 0.147638 0.039 Uiso 1 1 calc R U . . .
H9B H 0.965685 0.624243 0.184910 0.039 Uiso 1 1 calc R U . . .
H9C H 0.934908 0.599413 0.093585 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8251(5) 0.7393(5) 0.1441(3) 0.0318(13) Uani 1 1 d . . . . .
H10A H 0.750327 0.756528 0.142944 0.048 Uiso 1 1 calc R U . . .
H10B H 0.867940 0.764682 0.097540 0.048 Uiso 1 1 calc R U . . .
H10C H 0.883627 0.782447 0.189427 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7601(5) 0.6508(4) 0.3207(3) 0.0206(10) Uani 1 1 d . . . . .
H11 H 0.758023 0.727289 0.306715 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8997(5) 0.6787(4) 0.3459(3) 0.0261(12) Uani 1 1 d . . . . .
H12A H 0.951646 0.711201 0.303571 0.039 Uiso 1 1 calc R U . . .
H12B H 0.905806 0.605401 0.359422 0.039 Uiso 1 1 calc R U . . .
H12C H 0.930271 0.737319 0.390589 0.039 Uiso 1 1 calc R U . . .
C13 C 0.6817(6) 0.6111(5) 0.3893(3) 0.0303(12) Uani 1 1 d . . . . .
H13A H 0.595321 0.602910 0.375481 0.045 Uiso 1 1 calc R U . . .
H13B H 0.721311 0.670721 0.433093 0.045 Uiso 1 1 calc R U . . .
H13C H 0.678234 0.534196 0.403238 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5196(5) 0.5093(4) 0.2117(3) 0.0221(11) Uani 1 1 d . . . . .
H14 H 0.479279 0.483729 0.260302 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4491(5) 0.4052(5) 0.1508(4) 0.0368(14) Uani 1 1 d . . . . .
H15A H 0.457734 0.334170 0.166965 0.055 Uiso 1 1 calc R U . . .
H15B H 0.485370 0.425824 0.101690 0.055 Uiso 1 1 calc R U . . .
H15C H 0.358936 0.388976 0.144594 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4976(6) 0.6186(5) 0.1916(4) 0.0357(14) Uani 1 1 d . . . . .
H16A H 0.540248 0.683013 0.232440 0.054 Uiso 1 1 calc R U . . .
H16B H 0.406272 0.597535 0.186748 0.054 Uiso 1 1 calc R U . . .
H16C H 0.532254 0.645232 0.142881 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3856(5) 0.1729(4) 0.3919(3) 0.0187(10) Uani 1 1 d . . . . .
H17 H 0.295872 0.134114 0.405135 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4747(5) 0.1982(5) 0.4662(3) 0.0278(12) Uani 1 1 d . . . . .
H18A H 0.450915 0.124965 0.492727 0.042 Uiso 1 1 calc R U . . .
H18B H 0.467195 0.259853 0.499775 0.042 Uiso 1 1 calc R U . . .
H18C H 0.562582 0.225705 0.453450 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4070(5) 0.2916(4) 0.3578(3) 0.0254(11) Uani 1 1 d . . . . .
H19A H 0.344649 0.276354 0.313410 0.038 Uiso 1 1 calc R U . . .
H19B H 0.492937 0.328534 0.341486 0.038 Uiso 1 1 calc R U . . .
H19C H 0.396924 0.345355 0.396840 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2858(4) 0.0329(4) 0.2330(3) 0.0194(10) Uani 1 1 d . . . . .
H20 H 0.315272 0.103314 0.201580 0.023 Uiso 1 1 calc R U . . .
C28 C 0.6023(5) 0.2296(5) 0.0658(3) 0.0281(12) Uani 1 1 d . . . . .
H28A H 0.562612 0.165127 0.099109 0.042 Uiso 1 1 calc R U . . .
H28B H 0.537033 0.233053 0.028932 0.042 Uiso 1 1 calc R U . . .
H28C H 0.644629 0.305659 0.097294 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2735(5) -0.0748(5) 0.1801(3) 0.0304(13) Uani 1 1 d . . . . .
H21A H 0.357732 -0.063411 0.166447 0.046 Uiso 1 1 calc R U . . .
H21B H 0.218739 -0.081831 0.133250 0.046 Uiso 1 1 calc R U . . .
H21C H 0.236029 -0.147581 0.206833 0.046 Uiso 1 1 calc R U . . .
C29 C 0.9811(5) 0.2346(4) 0.0620(3) 0.0199(10) Uani 1 1 d . . . . .
H29 H 0.976398 0.212372 0.005793 0.024 Uiso 1 1 calc R U . . .
C22 C 0.1547(5) 0.0143(5) 0.2554(3) 0.0275(12) Uani 1 1 d . . . . .
H22A H 0.160550 0.087444 0.282690 0.041 Uiso 1 1 calc R U . . .
H22B H 0.124057 -0.051272 0.288965 0.041 Uiso 1 1 calc R U . . .
H22C H 0.095401 -0.005397 0.208996 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4052(4) -0.0633(4) 0.3661(3) 0.0179(10) Uani 1 1 d . . . . .
H23 H 0.462609 -0.030902 0.414843 0.022 Uiso 1 1 calc R U . . .
C24 C 0.4593(5) -0.1384(5) 0.3213(3) 0.0240(11) Uani 1 1 d . . . . .
H24A H 0.544041 -0.086435 0.307466 0.036 Uiso 1 1 calc R U . . .
H24B H 0.403066 -0.177654 0.274423 0.036 Uiso 1 1 calc R U . . .
H24C H 0.465291 -0.198912 0.353397 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2734(5) -0.1418(4) 0.3909(3) 0.0229(11) Uani 1 1 d . . . . .
H25A H 0.242479 -0.092087 0.420347 0.034 Uiso 1 1 calc R U . . .
H25B H 0.279706 -0.202329 0.422894 0.034 Uiso 1 1 calc R U . . .
H25C H 0.214102 -0.181150 0.345180 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6998(5) 0.2062(4) 0.0226(3) 0.0217(11) Uani 1 1 d . . . . .
H26 H 0.650940 0.131580 -0.011632 0.026 Uiso 1 1 calc R U . . .
C27 C 0.7593(6) 0.3060(5) -0.0307(3) 0.0347(14) Uani 1 1 d . . . . .
H27A H 0.820628 0.290327 -0.059541 0.052 Uiso 1 1 calc R U . . .
H27B H 0.802858 0.382588 0.000069 0.052 Uiso 1 1 calc R U . . .
H27C H 0.692526 0.308783 -0.066638 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8495(5) 0.0308(4) 0.2998(3) 0.0204(10) Uani 1 1 d . . . . .
H35A H 0.915306 0.076749 0.266387 0.024 Uiso 1 1 calc R U . . .
H35B H 0.785831 -0.041507 0.269491 0.024 Uiso 1 1 calc R U . . .
C34 C 0.6159(5) -0.0491(4) 0.1179(3) 0.0250(12) Uani 1 1 d . . . . .
H34A H 0.615806 -0.009020 0.167471 0.038 Uiso 1 1 calc R U . . .
H34B H 0.590354 -0.134184 0.123580 0.038 Uiso 1 1 calc R U . . .
H34C H 0.556094 -0.039448 0.079784 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7514(5) -0.0554(4) 0.0132(3) 0.0259(11) Uani 1 1 d . . . . .
H33A H 0.838567 -0.023578 -0.001379 0.039 Uiso 1 1 calc R U . . .
H33B H 0.696871 -0.040272 -0.025899 0.039 Uiso 1 1 calc R U . . .
H33C H 0.719991 -0.141533 0.017207 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7496(5) 0.0059(4) 0.0914(3) 0.0190(10) Uani 1 1 d . . . . .
H32 H 0.806698 -0.010694 0.129619 0.023 Uiso 1 1 calc R U . . .
C31 C 1.0586(5) 0.1775(5) 0.1051(3) 0.0307(13) Uani 1 1 d . . . . .
H31A H 1.018131 0.090934 0.092692 0.046 Uiso 1 1 calc R U . . .
H31B H 1.061918 0.194964 0.160593 0.046 Uiso 1 1 calc R U . . .
H31C H 1.145145 0.210201 0.089424 0.046 Uiso 1 1 calc R U . . .
C30 C 1.0506(5) 0.3697(4) 0.0747(3) 0.0261(12) Uani 1 1 d . . . . .
H30A H 0.999655 0.405669 0.048877 0.039 Uiso 1 1 calc R U . . .
H30B H 1.132967 0.396725 0.053654 0.039 Uiso 1 1 calc R U . . .
H30C H 1.063788 0.393627 0.129956 0.039 Uiso 1 1 calc R U . . .
C36 C 0.9087(5) -0.0027(4) 0.3690(3) 0.0211(10) Uani 1 1 d . . . . .
H36A H 0.994418 0.060219 0.386400 0.025 Uiso 1 1 calc R U . . .
H36B H 0.914467 -0.079172 0.358068 0.025 Uiso 1 1 calc R U . . .
C37 C 0.8146(5) -0.0136(5) 0.4282(3) 0.0259(11) Uani 1 1 d . . . . .
H37A H 0.739270 -0.091393 0.420201 0.031 Uiso 1 1 calc R U . . .
H37B H 0.854910 -0.003867 0.481315 0.031 Uiso 1 1 calc R U . . .
C38 C 0.7796(5) 0.0882(5) 0.4122(3) 0.0225(11) Uani 1 1 d . . . . .
H38A H 0.691947 0.069095 0.424747 0.027 Uiso 1 1 calc R U . . .
H38B H 0.838631 0.162218 0.443038 0.027 Uiso 1 1 calc R U . . .
Ce1 Ce 0.73593(3) 0.26706(2) 0.27407(2) 0.01226(6) Uani 1 1 d . . . . .
O4 O 0.7020(3) 0.4163(3) 0.24915(18) 0.0178(7) Uani 1 1 d . . . . .
O2 O 0.5511(3) 0.1420(3) 0.28949(18) 0.0173(7) Uani 1 1 d . . . . .
O3 O 0.8133(3) 0.2279(3) 0.17765(18) 0.0142(7) Uani 1 1 d . . . . .
O1 O 0.8611(3) 0.3558(3) 0.37267(18) 0.0177(7) Uani 1 1 d . . . . .
O5 O 0.7896(3) 0.1026(3) 0.32997(18) 0.0176(7) Uani 1 1 d . . . . .
Si1 Si 0.69261(12) 0.54192(11) 0.23296(8) 0.0164(3) Uani 1 1 d . . . . .
Si2 Si 0.40945(12) 0.07040(11) 0.31783(7) 0.0145(3) Uani 1 1 d . . . . .
Si3 Si 0.81334(12) 0.17336(11) 0.09020(7) 0.0148(3) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 117.3(4) . . ?
O1 C1 C3 122.2(4) . 2_766 ?
C2 C1 C3 120.4(4) . 2_766 ?
C3 C2 C1 123.9(4) . . ?
C3 C2 H2 118.0 . . ?
C1 C2 H2 118.0 . . ?
C2 C3 C1 115.7(4) . 2_766 ?
C2 C3 C4 121.5(4) . . ?
C1 C3 C4 122.8(4) 2_766 . ?
C6 C4 C3 110.1(4) . . ?
C6 C4 C7 107.4(4) . . ?
C3 C4 C7 112.7(4) . . ?
C6 C4 C5 110.0(4) . . ?
C3 C4 C5 109.8(4) . . ?
C7 C4 C5 106.7(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C9 108.8(4) . . ?
C10 C8 Si1 114.1(4) . . ?
C9 C8 Si1 113.1(3) . . ?
C10 C8 H8 106.8 . . ?
C9 C8 H8 106.8 . . ?
Si1 C8 H8 106.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 109.1(4) . . ?
C13 C11 Si1 113.1(3) . . ?
C12 C11 Si1 113.1(3) . . ?
C13 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
Si1 C11 H11 107.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 110.7(5) . . ?
C15 C14 Si1 113.1(4) . . ?
C16 C14 Si1 113.8(4) . . ?
C15 C14 H14 106.2 . . ?
C16 C14 H14 106.2 . . ?
Si1 C14 H14 106.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 109.4(4) . . ?
C18 C17 Si2 112.6(3) . . ?
C19 C17 Si2 109.7(3) . . ?
C18 C17 H17 108.3 . . ?
C19 C17 H17 108.3 . . ?
Si2 C17 H17 108.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.5(4) . . ?
C22 C20 Si2 113.8(3) . . ?
C21 C20 Si2 113.3(3) . . ?
C22 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
Si2 C20 H20 106.6 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C30 C29 C31 109.6(4) . . ?
C30 C29 Si3 113.3(3) . . ?
C31 C29 Si3 110.9(3) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 H29 107.6 . . ?
Si3 C29 H29 107.6 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C24 111.3(4) . . ?
C25 C23 Si2 112.9(3) . . ?
C24 C23 Si2 114.6(3) . . ?
C25 C23 H23 105.7 . . ?
C24 C23 H23 105.7 . . ?
Si2 C23 H23 105.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 109.2(4) . . ?
C28 C26 Si3 111.5(4) . . ?
C27 C26 Si3 116.8(4) . . ?
C28 C26 H26 106.2 . . ?
C27 C26 H26 106.2 . . ?
Si3 C26 H26 106.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C35 C36 105.9(4) . . ?
O5 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
O5 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C32 C33 110.2(4) . . ?
C34 C32 Si3 112.0(3) . . ?
C33 C32 Si3 112.6(3) . . ?
C34 C32 H32 107.2 . . ?
C33 C32 H32 107.2 . . ?
Si3 C32 H32 107.2 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 C36 C37 101.7(4) . . ?
C35 C36 H36A 111.4 . . ?
C37 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
C37 C36 H36B 111.4 . . ?
H36A C36 H36B 109.3 . . ?
C38 C37 C36 102.3(4) . . ?
C38 C37 H37A 111.3 . . ?
C36 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C36 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
O5 C38 C37 105.6(4) . . ?
O5 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O5 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
O3 Ce1 O2 115.15(12) . . ?
O3 Ce1 O4 105.61(12) . . ?
O2 Ce1 O4 100.78(12) . . ?
O3 Ce1 O1 117.83(12) . . ?
O2 Ce1 O1 118.24(12) . . ?
O4 Ce1 O1 93.57(12) . . ?
O3 Ce1 O5 82.76(11) . . ?
O2 Ce1 O5 80.83(11) . . ?
O4 Ce1 O5 169.48(11) . . ?
O1 Ce1 O5 76.67(11) . . ?
Si1 O4 Ce1 173.5(2) . . ?
Si2 O2 Ce1 165.6(2) . . ?
Si3 O3 Ce1 157.1(2) . . ?
C1 O1 Ce1 170.4(3) . . ?
C35 O5 C38 109.1(3) . . ?
C35 O5 Ce1 132.8(3) . . ?
C38 O5 Ce1 117.2(3) . . ?
O4 Si1 C11 110.1(2) . . ?
O4 Si1 C8 108.5(2) . . ?
C11 Si1 C8 110.6(2) . . ?
O4 Si1 C14 108.37(19) . . ?
C11 Si1 C14 108.7(2) . . ?
C8 Si1 C14 110.5(2) . . ?
O2 Si2 C23 108.45(19) . . ?
O2 Si2 C17 107.50(19) . . ?
C23 Si2 C17 108.0(2) . . ?
O2 Si2 C20 109.36(19) . . ?
C23 Si2 C20 113.9(2) . . ?
C17 Si2 C20 109.4(2) . . ?
O3 Si3 C29 109.63(19) . . ?
O3 Si3 C32 107.59(19) . . ?
C29 Si3 C32 109.2(2) . . ?
O3 Si3 C26 108.9(2) . . ?
C29 Si3 C26 113.8(2) . . ?
C32 Si3 C26 107.6(2) . . ?
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
C1 O1 1.350(5) . ?
C1 C2 1.391(6) . ?
C1 C3 1.405(6) 2_766 ?
C2 C3 1.391(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.535(6) . ?
C4 C6 1.529(6) . ?
C4 C7 1.535(7) . ?
C4 C5 1.548(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.536(7) . ?
C8 C9 1.544(7) . ?
C8 Si1 1.888(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.532(7) . ?
C11 C12 1.540(7) . ?
C11 Si1 1.884(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.530(7) . ?
C14 C16 1.533(7) . ?
C14 Si1 1.888(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.540(7) . ?
C17 C19 1.541(7) . ?
C17 Si2 1.889(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.528(7) . ?
C20 C21 1.540(7) . ?
C20 Si2 1.891(5) . ?
C20 H20 1.0000 . ?
C28 C26 1.524(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 C30 1.521(7) . ?
C29 C31 1.543(7) . ?
C29 Si3 1.888(5) . ?
C29 H29 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.539(6) . ?
C23 C24 1.542(7) . ?
C23 Si2 1.879(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.535(7) . ?
C26 Si3 1.896(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 O5 1.445(6) . ?
C35 C36 1.512(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 C32 1.530(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 C32 1.541(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 Si3 1.890(5) . ?
C32 H32 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 C37 1.529(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.514(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O5 1.464(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Ce1 O3 2.097(3) . ?
Ce1 O2 2.104(3) . ?
Ce1 O4 2.107(3) . ?
Ce1 O1 2.109(3) . ?
Ce1 O5 2.584(3) . ?
O4 Si1 1.642(3) . ?
O2 Si2 1.637(3) . ?
O3 Si3 1.645(3) . ?
