#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:50:03 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267066 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559605.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_1559605
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            'C46 H120 Ce2 N6 O2 Si12'
_chemical_formula_weight         1406.79
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.237(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.645(6)
_cell_length_b                   22.211(6)
_cell_length_c                   17.381(4)
_cell_measurement_reflns_used    3402
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.52
_cell_volume                     8534(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27701
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.810
_diffrn_reflns_theta_max         24.810
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1383 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.7612.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            'metallic brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.734
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0665P)²+14.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4887
_reflns_number_total             7314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04489j2.cif
_cod_data_source_block           4-Me4hq_mo_dwbtsaduro
_cod_depositor_comments
;Adding full bibliography for 1559596--1559611.cif.

 Adding full bibliography for 1559596--1559611.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1559605
_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.
;
_shelx_estimated_absorpt_t_min   0.634
_shelx_estimated_absorpt_t_max   0.762
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4537(3) 0.6280(3) 0.2747(4) 0.0256(17) Uani 1 1 d . . . . .
C2 C 0.4771(3) 0.6826(3) 0.2625(4) 0.0264(17) Uani 1 1 d . . . . .
C3 C 0.4765(3) 0.5733(3) 0.2622(4) 0.0222(16) Uani 1 1 d . . . . .
C4 C 0.4510(4) 0.5145(3) 0.2756(5) 0.0320(19) Uani 1 1 d . . . . .
H4A H 0.4361 0.4912 0.2238 0.048 Uiso 1 1 calc R U . . .
H4B H 0.4185 0.5225 0.2904 0.048 Uiso 1 1 calc R U . . .
H4C H 0.4822 0.4924 0.3212 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4529(4) 0.7415(4) 0.2778(5) 0.039(2) Uani 1 1 d . . . . .
H5A H 0.4828 0.7602 0.3287 0.058 Uiso 1 1 calc R U . . .
H5B H 0.4170 0.7341 0.2849 0.058 Uiso 1 1 calc R U . . .
H5C H 0.4434 0.7677 0.2296 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2743(4) 0.5458(4) 0.2111(5) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.2442 0.5769 0.1954 0.059 Uiso 1 1 calc R U . . .
H6B H 0.2610 0.5152 0.1676 0.059 Uiso 1 1 calc R U . . .
H6C H 0.3117 0.5627 0.2164 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3394(4) 0.4476(4) 0.3373(5) 0.043(2) Uani 1 1 d . . . . .
H7A H 0.3337 0.4297 0.2840 0.064 Uiso 1 1 calc R U . . .
H7B H 0.3315 0.4182 0.3716 0.064 Uiso 1 1 calc R U . . .
H7C H 0.3802 0.4618 0.3675 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2115(4) 0.4799(4) 0.2993(6) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.2156 0.4617 0.3517 0.073 Uiso 1 1 calc R U . . .
H8B H 0.1988 0.4500 0.2549 0.073 Uiso 1 1 calc R U . . .
H8C H 0.1819 0.5114 0.2831 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2351(4) 0.5586(5) 0.4842(6) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.2184 0.5972 0.4609 0.092 Uiso 1 1 calc R U . . .
H9B H 0.2369 0.5544 0.5402 0.092 Uiso 1 1 calc R U . . .
H9C H 0.2100 0.5274 0.4473 0.092 Uiso 1 1 calc R U . . .
C10 C 0.3424(5) 0.4758(4) 0.5334(6) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.3157 0.4460 0.4955 0.089 Uiso 1 1 calc R U . . .
H10B H 0.3447 0.4708 0.5896 0.089 Uiso 1 1 calc R U . . .
H10C H 0.3820 0.4710 0.5364 0.089 Uiso 1 1 calc R U . . .
C11 C 0.3613(4) 0.6064(4) 0.5770(5) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.4032 0.5971 0.5947 0.071 Uiso 1 1 calc R U . . .
H11B H 0.3524 0.6033 0.6253 0.071 Uiso 1 1 calc R U . . .
H11C H 0.3532 0.6466 0.5545 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1602(4) 0.6582(4) 0.2525(5) 0.048(2) Uani 1 1 d . . . . .
H12A H 0.1408 0.6574 0.1910 0.072 Uiso 1 1 calc R U . . .
H12B H 0.1312 0.6692 0.2730 0.072 Uiso 1 1 calc R U . . .
H12C H 0.1763 0.6191 0.2741 0.072 Uiso 1 1 calc R U . . .
C13 C 0.2594(4) 0.7120(4) 0.4112(5) 0.040(2) Uani 1 1 d . . . . .
H13A H 0.2740 0.6720 0.4302 0.060 Uiso 1 1 calc R U . . .
H13B H 0.2303 0.7229 0.4315 0.060 Uiso 1 1 calc R U . . .
H13C H 0.2927 0.7398 0.4336 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1901(4) 0.7917(4) 0.2624(5) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.2220 0.8209 0.2852 0.070 Uiso 1 1 calc R U . . .
H14B H 0.1622 0.7981 0.2863 0.070 Uiso 1 1 calc R U . . .
H14C H 0.1693 0.7957 0.2011 0.070 Uiso 1 1 calc R U . . .
C15 C 0.1855(4) 0.7036(4) 0.0754(5) 0.050(2) Uani 1 1 d . . . . .
H15A H 0.1765 0.6619 0.0791 0.075 Uiso 1 1 calc R U . . .
H15B H 0.1801 0.7123 0.0184 0.075 Uiso 1 1 calc R U . . .
H15C H 0.1587 0.7283 0.0885 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3130(4) 0.6777(4) 0.1138(5) 0.039(2) Uani 1 1 d . . . . .
H16A H 0.3549 0.6864 0.1492 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3024 0.6897 0.0558 0.058 Uiso 1 1 calc R U . . .
H16C H 0.3061 0.6353 0.1154 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2813(4) 0.8019(4) 0.1507(5) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.2543 0.8248 0.1659 0.073 Uiso 1 1 calc R U . . .
H17B H 0.2750 0.8127 0.0939 0.073 Uiso 1 1 calc R U . . .
H17C H 0.3223 0.8105 0.1906 0.073 Uiso 1 1 calc R U . . .
C18 C 0.3710(4) 0.8219(4) 0.4000(6) 0.049(2) Uani 1 1 d . . . . .
H18A H 0.3825 0.8195 0.3540 0.073 Uiso 1 1 calc R U . . .
H18B H 0.3713 0.8632 0.4163 0.073 Uiso 1 1 calc R U . . .
H18C H 0.3312 0.8055 0.3814 0.073 Uiso 1 1 calc R U . . .
C19 C 0.4996(4) 0.8164(4) 0.5269(6) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.5288 0.7993 0.5797 0.087 Uiso 1 1 calc R U . . .
H19B H 0.4952 0.8586 0.5347 0.087 Uiso 1 1 calc R U . . .
H19C H 0.5131 0.8111 0.4832 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4054(4) 0.7873(4) 0.5852(5) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.3689 0.7654 0.5731 0.077 Uiso 1 1 calc R U . . .
H20B H 0.3993 0.8292 0.5925 0.077 Uiso 1 1 calc R U . . .
H20C H 0.4376 0.7720 0.6369 0.077 Uiso 1 1 calc R U . . .
C21 C 0.5542(4) 0.6790(4) 0.4951(5) 0.044(2) Uani 1 1 d . . . . .
H21A H 0.5425 0.6677 0.4365 0.067 Uiso 1 1 calc R U . . .
H21B H 0.5900 0.6573 0.5319 0.067 Uiso 1 1 calc R U . . .
H21C H 0.5622 0.7214 0.5018 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5209(4) 0.6676(4) 0.6438(5) 0.049(2) Uani 1 1 d . . . . .
H22A H 0.5347 0.7080 0.6610 0.074 Uiso 1 1 calc R U . . .
H22B H 0.5539 0.6401 0.6719 0.074 Uiso 1 1 calc R U . . .
H22C H 0.4891 0.6583 0.6595 0.074 Uiso 1 1 calc R U . . .
C23 C 0.4753(4) 0.5786(3) 0.4972(5) 0.037(2) Uani 1 1 d . . . . .
H23A H 0.4393 0.5674 0.5021 0.055 Uiso 1 1 calc R U . . .
H23B H 0.5087 0.5549 0.5362 0.055 Uiso 1 1 calc R U . . .
H23C H 0.4695 0.5717 0.4396 0.055 Uiso 1 1 calc R U . . .
Ce1 Ce 0.35507(2) 0.64910(2) 0.36112(2) 0.02143(14) Uani 1 1 d . . . . .
N1 N 0.3148(3) 0.5668(3) 0.3952(4) 0.0274(15) Uani 1 1 d . . . . .
N2 N 0.2788(3) 0.6988(3) 0.2585(3) 0.0239(14) Uani 1 1 d . . . . .
N3 N 0.4257(3) 0.7024(3) 0.4677(4) 0.0299(15) Uani 1 1 d . . . . .
O1 O 0.4085(2) 0.6276(2) 0.2998(3) 0.0292(12) Uani 1 1 d . . . . .
Si1 Si 0.28618(10) 0.51213(10) 0.31553(14) 0.0318(5) Uani 1 1 d . . . . .
Si2 Si 0.31316(11) 0.55226(11) 0.49229(14) 0.0378(6) Uani 1 1 d . . . . .
Si3 Si 0.22285(10) 0.71458(10) 0.29055(14) 0.0319(5) Uani 1 1 d . . . . .
Si4 Si 0.26587(11) 0.71956(10) 0.15418(13) 0.0331(6) Uani 1 1 d . . . . .
Si5 Si 0.42574(11) 0.77808(10) 0.49381(15) 0.0382(6) Uani 1 1 d . . . . .
Si6 Si 0.49161(10) 0.66044(10) 0.52426(14) 0.0338(6) 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'
N N 0.0061 0.0033 '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 C3 119.1(6) . . ?
O1 C1 C2 120.2(6) . . ?
C3 C1 C2 120.7(6) . . ?
C2 C2 C1 119.9(4) 2_655 . ?
C2 C2 C5 119.9(4) 2_655 . ?
C1 C2 C5 120.2(6) . . ?
C1 C3 C3 119.4(4) . 2_655 ?
C1 C3 C4 120.4(6) . . ?
C3 C3 C4 120.2(4) 2_655 . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si5 C18 H18A 109.5 . . ?
Si5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si5 C19 H19A 109.5 . . ?
Si5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C20 H20A 109.5 . . ?
Si5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 Ce1 N2 101.78(19) . . ?
O1 Ce1 N3 96.2(2) . . ?
N2 Ce1 N3 118.2(2) . . ?
O1 Ce1 N1 113.3(2) . . ?
N2 Ce1 N1 107.2(2) . . ?
N3 Ce1 N1 118.5(2) . . ?
O1 Ce1 Si3 131.30(14) . . ?
N2 Ce1 Si3 29.77(15) . . ?
N3 Ce1 Si3 110.88(16) . . ?
N1 Ce1 Si3 88.77(16) . . ?
O1 Ce1 Si6 79.82(14) . . ?
N2 Ce1 Si6 145.58(15) . . ?
N3 Ce1 Si6 29.33(16) . . ?
N1 Ce1 Si6 103.43(15) . . ?
Si3 Ce1 Si6 138.85(6) . . ?
O1 Ce1 Si1 92.23(14) . . ?
N2 Ce1 Si1 95.66(16) . . ?
N3 Ce1 Si1 142.28(16) . . ?
N1 Ce1 Si1 27.59(15) . . ?
Si3 Ce1 Si1 89.91(6) . . ?
Si6 Ce1 Si1 118.72(6) . . ?
Si2 N1 Si1 118.0(3) . . ?
Si2 N1 Ce1 127.0(3) . . ?
Si1 N1 Ce1 115.0(3) . . ?
Si3 N2 Si4 118.1(3) . . ?
Si3 N2 Ce1 110.6(3) . . ?
Si4 N2 Ce1 131.2(3) . . ?
Si5 N3 Si6 118.3(4) . . ?
Si5 N3 Ce1 129.6(3) . . ?
Si6 N3 Ce1 111.9(3) . . ?
C1 O1 Ce1 162.3(5) . . ?
N1 Si1 C6 109.2(3) . . ?
N1 Si1 C7 111.9(4) . . ?
C6 Si1 C7 107.4(4) . . ?
N1 Si1 C8 114.3(4) . . ?
C6 Si1 C8 106.6(4) . . ?
C7 Si1 C8 107.0(4) . . ?
C6 Si1 Ce1 73.4(3) . . ?
C7 Si1 Ce1 114.0(3) . . ?
C8 Si1 Ce1 137.0(3) . . ?
N1 Si2 C10 111.8(4) . . ?
N1 Si2 C11 111.6(3) . . ?
C10 Si2 C11 106.4(4) . . ?
N1 Si2 C9 112.2(4) . . ?
C10 Si2 C9 108.0(5) . . ?
C11 Si2 C9 106.6(4) . . ?
N2 Si3 C14 114.5(4) . . ?
N2 Si3 C12 113.6(3) . . ?
C14 Si3 C12 109.2(4) . . ?
N2 Si3 C13 107.1(3) . . ?
C14 Si3 C13 105.0(4) . . ?
C12 Si3 C13 106.7(4) . . ?
C14 Si3 Ce1 138.7(3) . . ?
C12 Si3 Ce1 111.5(3) . . ?
C13 Si3 Ce1 70.2(3) . . ?
N2 Si4 C16 113.7(3) . . ?
N2 Si4 C17 110.0(3) . . ?
C16 Si4 C17 107.9(4) . . ?
N2 Si4 C15 110.7(3) . . ?
C16 Si4 C15 105.4(4) . . ?
C17 Si4 C15 108.9(4) . . ?
N3 Si5 C19 114.3(4) . . ?
N3 Si5 C18 111.0(3) . . ?
C19 Si5 C18 105.2(4) . . ?
N3 Si5 C20 110.9(4) . . ?
C19 Si5 C20 106.3(4) . . ?
C18 Si5 C20 108.8(4) . . ?
N3 Si6 C21 113.7(4) . . ?
N3 Si6 C23 109.4(3) . . ?
C21 Si6 C23 104.8(4) . . ?
N3 Si6 C22 112.6(4) . . ?
C21 Si6 C22 108.7(4) . . ?
C23 Si6 C22 107.1(4) . . ?
C21 Si6 Ce1 115.6(3) . . ?
C23 Si6 Ce1 71.8(2) . . ?
C22 Si6 Ce1 134.4(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
C1 O1 1.366(8) . ?
C1 C3 1.393(9) . ?
C1 C2 1.399(10) . ?
C2 C2 1.377(14) 2_655 ?
C2 C5 1.511(10) . ?
C3 C3 1.401(13) 2_655 ?
C3 C4 1.511(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 Si1 1.863(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 Si1 1.864(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 Si1 1.876(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 Si2 1.870(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 Si2 1.860(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 Si2 1.864(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 Si3 1.867(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 Si3 1.883(8) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 Si3 1.864(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 Si4 1.878(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 Si4 1.852(8) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 Si4 1.874(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 Si5 1.865(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 Si5 1.856(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 Si5 1.877(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 Si6 1.870(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si6 1.880(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si6 1.876(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
Ce1 O1 2.082(5) . ?
Ce1 N2 2.229(6) . ?
Ce1 N3 2.238(6) . ?
Ce1 N1 2.280(6) . ?
Ce1 Si3 3.272(2) . ?
Ce1 Si6 3.315(2) . ?
Ce1 Si1 3.402(2) . ?
N1 Si2 1.736(6) . ?
N1 Si1 1.739(6) . ?
N2 Si3 1.736(6) . ?
N2 Si4 1.759(6) . ?
N3 Si5 1.741(6) . ?
N3 Si6 1.750(6) . ?
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
O1 C1 C2 C2 179.8(8) . . . 2_655 ?
C3 C1 C2 C2 0.4(12) . . . 2_655 ?
O1 C1 C2 C5 0.5(10) . . . . ?
C3 C1 C2 C5 -178.9(7) . . . . ?
O1 C1 C3 C3 -179.0(7) . . . 2_655 ?
C2 C1 C3 C3 0.4(12) . . . 2_655 ?
O1 C1 C3 C4 0.5(10) . . . . ?
C2 C1 C3 C4 179.9(6) . . . . ?
C3 C1 O1 Ce1 140.3(12) . . . . ?
C2 C1 O1 Ce1 -39.1(18) . . . . ?
Si2 N1 Si1 C6 165.2(4) . . . . ?
Ce1 N1 Si1 C6 -17.6(5) . . . . ?
Si2 N1 Si1 C7 -76.0(5) . . . . ?
Ce1 N1 Si1 C7 101.3(4) . . . . ?
Si2 N1 Si1 C8 45.8(5) . . . . ?
Ce1 N1 Si1 C8 -136.9(4) . . . . ?
Si2 N1 Si1 Ce1 -177.3(6) . . . . ?
Si1 N1 Si2 C10 47.6(6) . . . . ?
Ce1 N1 Si2 C10 -129.3(5) . . . . ?
Si1 N1 Si2 C11 166.6(4) . . . . ?
Ce1 N1 Si2 C11 -10.3(6) . . . . ?
Si1 N1 Si2 C9 -73.9(5) . . . . ?
Ce1 N1 Si2 C9 109.2(5) . . . . ?
Si4 N2 Si3 C14 -45.1(5) . . . . ?
Ce1 N2 Si3 C14 138.0(4) . . . . ?
Si4 N2 Si3 C12 81.3(5) . . . . ?
Ce1 N2 Si3 C12 -95.6(4) . . . . ?
Si4 N2 Si3 C13 -161.1(4) . . . . ?
Ce1 N2 Si3 C13 22.0(4) . . . . ?
Si4 N2 Si3 Ce1 176.9(6) . . . . ?
Si3 N2 Si4 C16 -159.1(4) . . . . ?
Ce1 N2 Si4 C16 17.1(6) . . . . ?
Si3 N2 Si4 C17 79.8(5) . . . . ?
Ce1 N2 Si4 C17 -104.1(5) . . . . ?
Si3 N2 Si4 C15 -40.7(5) . . . . ?
Ce1 N2 Si4 C15 135.4(4) . . . . ?
Si6 N3 Si5 C19 34.2(5) . . . . ?
Ce1 N3 Si5 C19 -139.5(5) . . . . ?
Si6 N3 Si5 C18 152.9(4) . . . . ?
Ce1 N3 Si5 C18 -20.8(6) . . . . ?
Si6 N3 Si5 C20 -85.9(5) . . . . ?
Ce1 N3 Si5 C20 100.4(5) . . . . ?
Si5 N3 Si6 C21 -72.9(5) . . . . ?
Ce1 N3 Si6 C21 101.9(4) . . . . ?
Si5 N3 Si6 C23 170.3(4) . . . . ?
Ce1 N3 Si6 C23 -14.9(4) . . . . ?
Si5 N3 Si6 C22 51.4(5) . . . . ?
Ce1 N3 Si6 C22 -133.9(4) . . . . ?
Si5 N3 Si6 Ce1 -174.8(6) . . . . ?
