# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_mo_ub98_0m
_database_code_depnum_ccdc_archive 'CCDC 2022461'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H126 Ce2 O6 Si6'
_chemical_formula_weight         1320.32

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'
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6609(5)
_cell_length_b                   23.0055(9)
_cell_length_c                   12.7568(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.4400(10)
_cell_angle_gamma                90
_cell_volume                     3503.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.448
_cell_measurement_theta_max      29.145

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.223
_exptl_absorpt_coefficient_mu    1.424
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39523
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.910
_diffrn_reflns_theta_max         29.175
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9459
_reflns_number_gt                8175
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+1.7234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9459
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0595
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ce1 Ce 0.39997(2) 0.43941(2) 0.42565(2) 0.02168(4) Uani 1 1 d . . . . .
C1 C 0.74087(17) 0.48393(9) 0.38152(19) 0.0358(5) Uani 1 1 d . . . . .
H1 H 0.7541 0.5216 0.4229 0.043 Uiso 1 1 calc R U . . .
C2 C 0.6471(2) 0.49613(12) 0.2722(2) 0.0531(6) Uani 1 1 d . . . . .
H2A H 0.6673 0.5297 0.2356 0.080 Uiso 1 1 calc R U . . .
H2B H 0.5776 0.5044 0.2873 0.080 Uiso 1 1 calc R U . . .
H2C H 0.6363 0.4621 0.2237 0.080 Uiso 1 1 calc R U . . .
C3 C 0.8519(2) 0.46965(13) 0.3630(3) 0.0593(8) Uani 1 1 d . . . . .
H3A H 0.8436 0.4337 0.3199 0.089 Uiso 1 1 calc R U . . .
H3B H 0.9111 0.4647 0.4350 0.089 Uiso 1 1 calc R U . . .
H3C H 0.8720 0.5015 0.3222 0.089 Uiso 1 1 calc R U . . .
C4 C 0.82093(16) 0.41838(9) 0.60049(18) 0.0339(4) Uani 1 1 d . . . . .
H4 H 0.8841 0.4059 0.5750 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8567(2) 0.47581(11) 0.6637(2) 0.0484(6) Uani 1 1 d . . . . .
H5A H 0.8629 0.5061 0.6120 0.073 Uiso 1 1 calc R U . . .
H5B H 0.9293 0.4706 0.7222 0.073 Uiso 1 1 calc R U . . .
H5C H 0.8006 0.4874 0.6973 0.073 Uiso 1 1 calc R U . . .
C6 C 0.8077(2) 0.37170(12) 0.6800(2) 0.0520(6) Uani 1 1 d . . . . .
H6A H 0.7437 0.3812 0.7038 0.078 Uiso 1 1 calc R U . . .
H6B H 0.8759 0.3699 0.7452 0.078 Uiso 1 1 calc R U . . .
H6C H 0.7951 0.3340 0.6423 0.078 Uiso 1 1 calc R U . . .
C7 C 0.63294(17) 0.36373(9) 0.39189(19) 0.0342(4) Uani 1 1 d . . . . .
H7 H 0.5701 0.3775 0.3256 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7126(3) 0.33008(13) 0.3456(3) 0.0643(8) Uani 1 1 d . . . . .
H8A H 0.6730 0.2967 0.3024 0.096 Uiso 1 1 calc R U . . .
H8B H 0.7772 0.3164 0.4073 0.096 Uiso 1 1 calc R U . . .
H8C H 0.7382 0.3557 0.2976 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5805(2) 0.32135(9) 0.4530(2) 0.0431(5) Uani 1 1 d . . . . .
H9A H 0.5330 0.2935 0.3997 0.065 Uiso 1 1 calc R U . . .
H9B H 0.5350 0.3430 0.4886 0.065 Uiso 1 1 calc R U . . .
H9C H 0.6399 0.3004 0.5097 0.065 Uiso 1 1 calc R U . . .
C10 C 0.41327(17) 0.32924(9) 0.73241(17) 0.0319(4) Uani 1 1 d . . . . .
H10 H 0.3902 0.3620 0.7716 0.038 Uiso 1 1 calc R U . . .
C11 C 0.53083(19) 0.34348(12) 0.7321(2) 0.0491(6) Uani 1 1 d . . . . .
H11A H 0.5573 0.3121 0.6952 0.074 Uiso 1 1 calc R U . . .
H11B H 0.5815 0.3475 0.8088 0.074 Uiso 1 1 calc R U . . .
H11C H 0.5291 0.3800 0.6921 0.074 Uiso 1 1 calc R U . . .
C12 C 0.4176(2) 0.27468(11) 0.8020(2) 0.0478(6) Uani 1 1 d . . . . .
H12A H 0.3427 0.2664 0.8049 0.072 Uiso 1 1 calc R U . . .
H12B H 0.4695 0.2809 0.8776 0.072 Uiso 1 1 calc R U . . .
H12C H 0.4433 0.2417 0.7683 0.072 Uiso 1 1 calc R U . . .
C13 C 0.32522(18) 0.25677(9) 0.51457(19) 0.0345(4) Uani 1 1 d . . . . .
H13 H 0.4077 0.2496 0.5380 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2737(2) 0.20214(10) 0.5461(2) 0.0518(6) Uani 1 1 d . . . . .
H14A H 0.1920 0.2061 0.5209 0.078 Uiso 1 1 calc R U . . .
H14B H 0.3021 0.1972 0.6270 0.078 Uiso 1 1 calc R U . . .
H14C H 0.2940 0.1681 0.5106 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2845(2) 0.26268(11) 0.3874(2) 0.0465(6) Uani 1 1 d . . . . .
H15A H 0.3052 0.2277 0.3548 0.070 Uiso 1 1 calc R U . . .
H15B H 0.3196 0.2968 0.3667 0.070 Uiso 1 1 calc R U . . .
H15C H 0.2030 0.2673 0.3597 0.070 Uiso 1 1 calc R U . . .
C16 C 0.16067(18) 0.32657(11) 0.5971(2) 0.0436(5) Uani 1 1 d . . . . .
H16 H 0.1422 0.2851 0.6069 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1473(3) 0.35857(19) 0.6932(3) 0.0814(12) Uani 1 1 d . . . . .
H17A H 0.1662 0.3996 0.6888 0.122 Uiso 1 1 calc R U . . .
H17B H 0.1973 0.3418 0.7626 0.122 Uiso 1 1 calc R U . . .
H17C H 0.0695 0.3554 0.6914 0.122 Uiso 1 1 calc R U . . .
C18 C 0.0741(2) 0.34650(13) 0.4883(2) 0.0524(7) Uani 1 1 d . . . . .
H18A H 0.0823 0.3237 0.4266 0.079 Uiso 1 1 calc R U . . .
H18B H 0.0857 0.3878 0.4764 0.079 Uiso 1 1 calc R U . . .
H18C H -0.0013 0.3409 0.4920 0.079 Uiso 1 1 calc R U . . .
C19 C 0.3499(2) 0.36236(12) 0.0505(2) 0.0514(6) Uani 1 1 d . . . . .
H19 H 0.2996 0.3546 -0.0272 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4545(3) 0.39213(18) 0.0422(3) 0.0776(10) Uani 1 1 d . . . . .
H20A H 0.4910 0.3666 0.0030 0.116 Uiso 1 1 calc R U . . .
H20B H 0.5064 0.4002 0.1171 0.116 Uiso 1 1 calc R U . . .
H20C H 0.4334 0.4287 0.0012 0.116 Uiso 1 1 calc R U . . .
C21 C 0.3816(3) 0.30293(14) 0.1080(3) 0.0793(10) Uani 1 1 d . . . . .
H21A H 0.3134 0.2821 0.1060 0.119 Uiso 1 1 calc R U . . .
H21B H 0.4291 0.3088 0.1854 0.119 Uiso 1 1 calc R U . . .
H21C H 0.4224 0.2800 0.0691 0.119 Uiso 1 1 calc R U . . .
C22 C 0.1389(3) 0.36327(14) 0.1104(2) 0.0612(8) Uani 1 1 d . . . . .
H22 H 0.1672 0.3236 0.1375 0.073 Uiso 1 1 calc R U . . .
C23 C 0.0777(3) 0.38388(17) 0.1853(3) 0.0774(10) Uani 1 1 d . . . . .
H23A H 0.0471 0.4227 0.1621 0.116 Uiso 1 1 calc R U . . .
H23B H 0.1295 0.3855 0.2620 0.116 Uiso 1 1 calc R U . . .
H23C H 0.0164 0.3570 0.1810 0.116 Uiso 1 1 calc R U . . .
C24 C 0.0598(3) 0.35507(18) -0.0103(3) 0.0851(12) Uani 1 1 d . . . . .
H24A H 0.0285 0.3928 -0.0412 0.128 Uiso 1 1 calc R U . . .
H24B H -0.0012 0.3287 -0.0111 0.128 Uiso 1 1 calc R U . . .
H24C H 0.1018 0.3386 -0.0554 0.128 Uiso 1 1 calc R U . . .
O1 O 0.59516(10) 0.46338(5) 0.50568(11) 0.0244(3) Uani 1 1 d . . . . .
O2 O 0.32879(12) 0.38128(6) 0.51791(12) 0.0300(3) Uani 1 1 d . . . . .
O3 O 0.34008(13) 0.41960(7) 0.24954(12) 0.0366(3) Uani 1 1 d . . . . .
Si1 Si 0.69670(4) 0.43118(2) 0.47216(5) 0.02551(11) Uani 1 1 d . . . . .
Si2 Si 0.30672(4) 0.32586(2) 0.58732(4) 0.02516(11) Uani 1 1 d . . . . .
Si3 Si 0.26835(6) 0.40816(3) 0.11933(5) 0.03823(14) Uani 1 1 d . . . . .
C25 C 0.2209(4) 0.48099(16) 0.0559(4) 0.0456(10) Uani 0.727(7) 1 d . . P A 1
H25 H 0.1538 0.4912 0.0769 0.055 Uiso 0.727(7) 1 calc R U P A 1
C26 C 0.3059(5) 0.52882(19) 0.1037(4) 0.0649(14) Uani 0.727(7) 1 d . . P A 1
H26A H 0.3724 0.5221 0.0822 0.097 Uiso 0.727(7) 1 calc R U P A 1
H26B H 0.3275 0.5287 0.1850 0.097 Uiso 0.727(7) 1 calc R U P A 1
H26C H 0.2729 0.5665 0.0749 0.097 Uiso 0.727(7) 1 calc R U P A 1
C27 C 0.1815(4) 0.4820(2) -0.0709(3) 0.0681(15) Uani 0.727(7) 1 d . . P A 1
H27A H 0.1190 0.4549 -0.1003 0.102 Uiso 0.727(7) 1 calc R U P A 1
H27B H 0.2434 0.4705 -0.0965 0.102 Uiso 0.727(7) 1 calc R U P A 1
H27C H 0.1568 0.5214 -0.0973 0.102 Uiso 0.727(7) 1 calc R U P A 1
C25A C 0.2601(10) 0.4782(5) 0.0226(9) 0.046(3) Uani 0.273(7) 1 d . . P A 2
H25A H 0.2568 0.4637 -0.0524 0.056 Uiso 0.273(7) 1 calc R U P A 2
C26A C 0.1470(10) 0.5108(6) 0.0079(13) 0.085(5) Uani 0.273(7) 1 d . . P A 2
H26D H 0.1380 0.5428 -0.0452 0.127 Uiso 0.273(7) 1 calc R U P A 2
H26E H 0.1483 0.5265 0.0797 0.127 Uiso 0.273(7) 1 calc R U P A 2
H26F H 0.0844 0.4836 -0.0201 0.127 Uiso 0.273(7) 1 calc R U P A 2
C27F C 0.3538(12) 0.5187(6) 0.0600(12) 0.066(4) Uani 0.273(7) 1 d . . P A 2
H27D H 0.3467 0.5480 0.0024 0.099 Uiso 0.273(7) 1 calc R U P A 2
H27E H 0.4243 0.4974 0.0743 0.099 Uiso 0.273(7) 1 calc R U P A 2
H27F H 0.3533 0.5378 0.1285 0.099 Uiso 0.273(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ce1 O2 2.1659(14) . ?
Ce1 O3 2.1671(14) . ?
Ce1 O1 2.3951(12) 3_666 ?
Ce1 O1 2.4030(12) . ?
Ce1 Ce1 3.8195(2) 3_666 ?
C1 C2 1.526(3) . ?
C1 C3 1.537(3) . ?
C1 Si1 1.885(2) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.524(3) . ?
C4 C5 1.536(3) . ?
C4 Si1 1.878(2) . ?
C4 H4 1.0000 . ?
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 C9 1.530(3) . ?
C7 C8 1.536(3) . ?
C7 Si1 1.886(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.525(3) . ?
C10 C12 1.528(3) . ?
C10 Si2 1.895(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.530(3) . ?
C13 C15 1.536(3) . ?
C13 Si2 1.894(2) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.487(4) . ?
C16 C18 1.525(3) . ?
C16 Si2 1.894(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.525(4) . ?
C19 C21 1.540(4) . ?
C19 Si3 1.885(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.494(5) . ?
C22 C24 1.545(4) . ?
C22 Si3 1.908(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1 Si1 1.6583(13) . ?
O1 Ce1 2.3951(12) 3_666 ?
O2 Si2 1.6287(14) . ?
O3 Si3 1.6276(15) . ?
Si3 C25 1.871(4) . ?
Si3 C25A 2.010(10) . ?
C25 C26 1.519(6) . ?
C25 C27 1.526(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25A C27F 1.458(16) . ?
C25A C26A 1.572(17) . ?
C25A H25A 1.0000 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27F H27D 0.9800 . ?
C27F H27E 0.9800 . ?
C27F H27F 0.9800 . ?

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
O2 Ce1 O3 111.61(6) . . ?
O2 Ce1 O1 110.03(5) . 3_666 ?
O3 Ce1 O1 122.21(5) . 3_666 ?
O2 Ce1 O1 117.77(5) . . ?
O3 Ce1 O1 116.37(5) . . ?
O1 Ce1 O1 74.49(4) 3_666 . ?
O2 Ce1 Ce1 120.52(4) . 3_666 ?
O3 Ce1 Ce1 127.86(4) . 3_666 ?
O1 Ce1 Ce1 37.32(3) 3_666 3_666 ?
O1 Ce1 Ce1 37.18(3) . 3_666 ?
C2 C1 C3 111.8(2) . . ?
C2 C1 Si1 112.29(16) . . ?
C3 C1 Si1 115.48(16) . . ?
C2 C1 H1 105.4 . . ?
C3 C1 H1 105.4 . . ?
Si1 C1 H1 105.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 109.6(2) . . ?
C6 C4 Si1 116.45(16) . . ?
C5 C4 Si1 109.75(15) . . ?
C6 C4 H4 106.9 . . ?
C5 C4 H4 106.9 . . ?
Si1 C4 H4 106.9 . . ?
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 . . ?
C9 C7 C8 109.0(2) . . ?
C9 C7 Si1 115.30(16) . . ?
C8 C7 Si1 113.97(16) . . ?
C9 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
Si1 C7 H7 105.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 109.37(19) . . ?
C11 C10 Si2 112.62(15) . . ?
C12 C10 Si2 114.22(15) . . ?
C11 C10 H10 106.7 . . ?
C12 C10 H10 106.7 . . ?
Si2 C10 H10 106.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 109.15(19) . . ?
C14 C13 Si2 115.29(17) . . ?
C15 C13 Si2 112.99(15) . . ?
C14 C13 H13 106.3 . . ?
C15 C13 H13 106.3 . . ?
Si2 C13 H13 106.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.9(2) . . ?
C17 C16 Si2 116.11(19) . . ?
C18 C16 Si2 111.37(17) . . ?
C17 C16 H16 105.9 . . ?
C18 C16 H16 105.9 . . ?
Si2 C16 H16 105.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 109.7(3) . . ?
C20 C19 Si3 113.8(2) . . ?
C21 C19 Si3 111.7(2) . . ?
C20 C19 H19 107.1 . . ?
C21 C19 H19 107.1 . . ?
Si3 C19 H19 107.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 112.0(3) . . ?
C23 C22 Si3 114.1(2) . . ?
C24 C22 Si3 112.6(2) . . ?
C23 C22 H22 105.8 . . ?
C24 C22 H22 105.8 . . ?
Si3 C22 H22 105.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 O1 Ce1 125.70(7) . 3_666 ?
Si1 O1 Ce1 124.32(7) . . ?
Ce1 O1 Ce1 105.51(4) 3_666 . ?
Si2 O2 Ce1 163.03(9) . . ?
Si3 O3 Ce1 167.40(10) . . ?
O1 Si1 C4 109.97(8) . . ?
O1 Si1 C1 106.52(8) . . ?
C4 Si1 C1 107.60(10) . . ?
O1 Si1 C7 106.21(8) . . ?
C4 Si1 C7 115.28(10) . . ?
C1 Si1 C7 110.94(10) . . ?
O2 Si2 C13 108.60(9) . . ?
O2 Si2 C16 112.14(10) . . ?
C13 Si2 C16 108.79(11) . . ?
O2 Si2 C10 107.68(8) . . ?
C13 Si2 C10 110.44(10) . . ?
C16 Si2 C10 109.18(10) . . ?
O3 Si3 C25 106.65(14) . . ?
O3 Si3 C19 111.09(10) . . ?
C25 Si3 C19 116.5(2) . . ?
O3 Si3 C22 108.95(11) . . ?
C25 Si3 C22 108.24(18) . . ?
C19 Si3 C22 105.24(13) . . ?
O3 Si3 C25A 113.2(3) . . ?
C19 Si3 C25A 94.9(3) . . ?
C22 Si3 C25A 121.9(4) . . ?
C26 C25 C27 110.7(4) . . ?
C26 C25 Si3 113.1(3) . . ?
C27 C25 Si3 114.7(3) . . ?
C26 C25 H25 105.9 . . ?
C27 C25 H25 105.9 . . ?
Si3 C25 H25 105.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27F C25A C26A 110.0(11) . . ?
C27F C25A Si3 116.1(8) . . ?
C26A C25A Si3 108.4(8) . . ?
C27F C25A H25A 107.3 . . ?
C26A C25A H25A 107.3 . . ?
Si3 C25A H25A 107.3 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27F H27D 109.5 . . ?
C25A C27F H27E 109.5 . . ?
H27D C27F H27E 109.5 . . ?
C25A C27F H27F 109.5 . . ?
H27D C27F H27F 109.5 . . ?
H27E C27F H27F 109.5 . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.069


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-Cl4hq_DWCl4qun_tw
_database_code_depnum_ccdc_archive 'CCDC 2022465'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H108 Ce2 Cl4 N6 O2 Si12'
_chemical_formula_weight         1488.46

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8680(16)
_cell_length_b                   16.755(2)
_cell_length_c                   20.149(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.235(4)
_cell_angle_gamma                90
_cell_volume                     3668.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3628
_cell_measurement_temperature    150
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.23

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.601
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker,2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7343
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.633
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7343
_reflns_number_gt                5627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+3.1595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7343
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ce1 Ce 0.40226(3) 0.31871(2) 0.17622(2) 0.01499(9) Uani 1 1 d . . . . .
Si6 Si 0.09479(18) 0.39960(10) 0.14723(8) 0.0218(4) Uani 1 1 d . . . . .
Cl1 Cl 0.61369(19) 0.55549(10) 0.13429(8) 0.0359(4) Uani 1 1 d . . . . .
Si4 Si 0.39688(19) 0.14423(10) 0.07340(8) 0.0227(4) Uani 1 1 d . . . . .
Si2 Si 0.57356(16) 0.25380(10) 0.32071(10) 0.0246(4) Uani 1 1 d . . . . .
Cl2 Cl 0.32510(16) 0.35371(10) -0.00219(9) 0.0307(4) Uani 1 1 d . . . . .
Si3 Si 0.62905(16) 0.24147(11) 0.08738(9) 0.0253(4) Uani 1 1 d . . . . .
Si1 Si 0.49266(17) 0.42348(11) 0.31160(10) 0.0254(5) Uani 1 1 d . . . . .
Si5 Si 0.14141(16) 0.26634(11) 0.24326(9) 0.0214(4) Uani 1 1 d . . . . .
O1 O 0.4463(4) 0.4201(2) 0.1155(2) 0.0229(11) Uani 1 1 d . . . . .
N1 N 0.4951(5) 0.3288(3) 0.2767(2) 0.0189(12) Uani 1 1 d . . . . .
N2 N 0.4760(5) 0.2242(3) 0.1093(2) 0.0197(12) Uani 1 1 d . . . . .
N3 N 0.1979(4) 0.3335(3) 0.1857(2) 0.0156(11) Uani 1 1 d . . . . .
C14 C 0.2279(6) 0.1648(4) 0.0681(4) 0.0333(19) Uani 1 1 d . . . . .
H14A H 0.1981 0.1827 0.1115 0.050 Uiso 1 1 calc R U . . .
H14B H 0.1845 0.1160 0.0550 0.050 Uiso 1 1 calc R U . . .
H14C H 0.2127 0.2066 0.0350 0.050 Uiso 1 1 calc R U . . .
C3 C 0.5508(6) 0.5242(4) 0.0595(3) 0.0213(15) Uani 1 1 d . . . . .
C19 C 0.0181(6) 0.3513(4) 0.0745(3) 0.0291(17) Uani 1 1 d . . . . .
H19A H 0.0803 0.3366 0.0416 0.044 Uiso 1 1 calc R U . . .
H19B H -0.0406 0.3887 0.0546 0.044 Uiso 1 1 calc R U . . .
H19C H -0.0255 0.3033 0.0892 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2620(6) 0.1873(4) 0.2563(4) 0.0298(17) Uani 1 1 d . . . . .
H16A H 0.2813 0.1621 0.2137 0.045 Uiso 1 1 calc R U . . .
H16B H 0.2310 0.1469 0.2871 0.045 Uiso 1 1 calc R U . . .
H16C H 0.3366 0.2118 0.2747 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3722(6) 0.4839(4) 0.2688(3) 0.0292(17) Uani 1 1 d . . . . .
H4A H 0.3953 0.4917 0.2223 0.044 Uiso 1 1 calc R U . . .
H4B H 0.3648 0.5359 0.2907 0.044 Uiso 1 1 calc R U . . .
H4C H 0.2932 0.4558 0.2709 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4224(6) 0.4351(3) -0.0016(3) 0.0202(14) Uani 1 1 d . . . . .
C10 C 0.6961(6) 0.3175(4) 0.1452(3) 0.0314(16) Uani 1 1 d . . . . .
H10A H 0.6520 0.3681 0.1401 0.047 Uiso 1 1 calc R U . . .
H10B H 0.7833 0.3254 0.1348 0.047 Uiso 1 1 calc R U . . .
H10C H 0.6882 0.2987 0.1911 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6000(8) 0.1628(4) 0.2688(3) 0.0348(17) Uani 1 1 d . . . . .
H9A H 0.5217 0.1450 0.2497 0.052 Uiso 1 1 calc R U . . .
H9B H 0.6346 0.1203 0.2966 0.052 Uiso 1 1 calc R U . . .
H9C H 0.6576 0.1755 0.2331 0.052 Uiso 1 1 calc R U . . .
C21 C 0.1668(7) 0.4924(4) 0.1170(4) 0.0327(18) Uani 1 1 d . . . . .
H21A H 0.2100 0.5188 0.1537 0.049 Uiso 1 1 calc R U . . .
H21B H 0.1031 0.5281 0.0994 0.049 Uiso 1 1 calc R U . . .
H21C H 0.2256 0.4797 0.0818 0.049 Uiso 1 1 calc R U . . .
C17 C -0.0009(6) 0.2122(4) 0.2172(4) 0.0312(17) Uani 1 1 d . . . . .
H17A H -0.0680 0.2505 0.2108 0.047 Uiso 1 1 calc R U . . .
H17B H -0.0238 0.1737 0.2517 0.047 Uiso 1 1 calc R U . . .
H17C H 0.0144 0.1838 0.1755 0.047 Uiso 1 1 calc R U . . .
C1 C 0.4726(6) 0.4584(4) 0.0598(3) 0.0205(15) Uani 1 1 d . . . . .
C15 C 0.4443(7) 0.1224(4) -0.0135(3) 0.0354(19) Uani 1 1 d . . . . .
H15A H 0.4313 0.1698 -0.0411 0.053 Uiso 1 1 calc R U . . .
H15B H 0.3950 0.0781 -0.0310 0.053 Uiso 1 1 calc R U . . .
H15C H 0.5316 0.1077 -0.0141 0.053 Uiso 1 1 calc R U . . .
C8 C 0.4873(8) 0.2201(5) 0.3957(4) 0.047(2) Uani 1 1 d . . . . .
H8A H 0.4679 0.2663 0.4235 0.071 Uiso 1 1 calc R U . . .
H8B H 0.5379 0.1824 0.4210 0.071 Uiso 1 1 calc R U . . .
H8C H 0.4108 0.1939 0.3819 0.071 Uiso 1 1 calc R U . . .
C13 C 0.4203(7) 0.0512(4) 0.1220(3) 0.0347(18) Uani 1 1 d . . . . .
H13A H 0.5081 0.0381 0.1233 0.052 Uiso 1 1 calc R U . . .
H13B H 0.3748 0.0074 0.1009 0.052 Uiso 1 1 calc R U . . .
H13C H 0.3901 0.0590 0.1673 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7267(7) 0.1499(4) 0.0928(4) 0.041(2) Uani 1 1 d . . . . .
H11A H 0.7203 0.1269 0.1373 0.061 Uiso 1 1 calc R U . . .
H11B H 0.8126 0.1639 0.0839 0.061 Uiso 1 1 calc R U . . .
H11C H 0.6984 0.1108 0.0599 0.061 Uiso 1 1 calc R U . . .
C5 C 0.6416(7) 0.4771(4) 0.3019(4) 0.040(2) Uani 1 1 d . . . . .
H5A H 0.7009 0.4571 0.3346 0.060 Uiso 1 1 calc R U . . .
H5B H 0.6287 0.5344 0.3089 0.060 Uiso 1 1 calc R U . . .
H5C H 0.6734 0.4682 0.2571 0.060 Uiso 1 1 calc R U . . .
C18 C 0.1156(7) 0.3116(4) 0.3260(4) 0.0392(18) Uani 1 1 d . . . . .
H18A H 0.1921 0.3363 0.3418 0.059 Uiso 1 1 calc R U . . .
H18B H 0.0899 0.2702 0.3573 0.059 Uiso 1 1 calc R U . . .
H18C H 0.0513 0.3524 0.3227 0.059 Uiso 1 1 calc R U . . .
C20 C -0.0265(6) 0.4339(4) 0.2060(4) 0.0327(18) Uani 1 1 d . . . . .
H20A H -0.0686 0.3874 0.2249 0.049 Uiso 1 1 calc R U . . .
H20B H -0.0862 0.4673 0.1823 0.049 Uiso 1 1 calc R U . . .
H20C H 0.0116 0.4650 0.2418 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4538(8) 0.4259(5) 0.4014(3) 0.046(2) Uani 1 1 d . . . . .
H6A H 0.4448 0.4814 0.4159 0.069 Uiso 1 1 calc R U . . .
H6B H 0.5198 0.4003 0.4270 0.069 Uiso 1 1 calc R U . . .
H6C H 0.3764 0.3973 0.4087 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6492(6) 0.2839(5) 0.0030(3) 0.0368(19) Uani 1 1 d . . . . .
H12A H 0.5955 0.2557 -0.0284 0.055 Uiso 1 1 calc R U . . .
H12B H 0.7351 0.2778 -0.0107 0.055 Uiso 1 1 calc R U . . .
H12C H 0.6277 0.3407 0.0035 0.055 Uiso 1 1 calc R U . . .
C7 C 0.7284(7) 0.2876(4) 0.3495(4) 0.0358(19) Uani 1 1 d . . . . .
H7A H 0.7734 0.3108 0.3121 0.054 Uiso 1 1 calc R U . . .
H7B H 0.7743 0.2419 0.3671 0.054 Uiso 1 1 calc R U . . .
H7C H 0.7188 0.3279 0.3844 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ce1 O1 2.149(4) . ?
Ce1 N2 2.230(5) . ?
Ce1 N3 2.244(5) . ?
Ce1 N1 2.265(5) . ?
Ce1 Si5 3.2654(19) . ?
Ce1 Si3 3.3152(19) . ?
Ce1 Si1 3.3862(19) . ?
Si6 N3 1.754(5) . ?
Si6 C21 1.846(7) . ?
Si6 C20 1.866(7) . ?
Si6 C19 1.867(7) . ?
Cl1 C3 1.733(6) . ?
Si4 N2 1.748(5) . ?
Si4 C13 1.857(6) . ?
Si4 C15 1.864(7) . ?
Si4 C14 1.871(7) . ?
Si2 N1 1.757(5) . ?
Si2 C7 1.865(7) . ?
Si2 C8 1.869(8) . ?
Si2 C9 1.871(6) . ?
Cl2 C2 1.726(6) . ?
Si3 N2 1.747(5) . ?
Si3 C12 1.857(7) . ?
Si3 C11 1.869(7) . ?
Si3 C10 1.872(7) . ?
Si1 N1 1.736(5) . ?
Si1 C6 1.861(7) . ?
Si1 C5 1.862(7) . ?
Si1 C4 1.863(7) . ?
Si5 N3 1.730(5) . ?
Si5 C18 1.854(7) . ?
Si5 C17 1.867(7) . ?
Si5 C16 1.881(7) . ?
O1 C1 1.324(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C3 C2 1.383(8) 3_665 ?
C3 C1 1.392(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 C3 1.383(8) 3_665 ?
C2 C1 1.406(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?

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 Ce1 N2 97.81(17) . . ?
O1 Ce1 N3 100.59(16) . . ?
N2 Ce1 N3 119.26(18) . . ?
O1 Ce1 N1 110.53(17) . . ?
N2 Ce1 N1 115.66(18) . . ?
N3 Ce1 N1 110.67(18) . . ?
O1 Ce1 Si5 130.06(12) . . ?
N2 Ce1 Si5 111.97(13) . . ?
N1 Ce1 Si5 91.99(13) . . ?
O1 Ce1 Si3 80.42(12) . . ?
N3 Ce1 Si3 145.87(12) . . ?
N1 Ce1 Si3 100.50(13) . . ?
Si5 Ce1 Si3 140.09(5) . . ?
O1 Ce1 Si1 89.10(12) . . ?
N2 Ce1 Si1 138.67(14) . . ?
N3 Ce1 Si1 99.07(13) . . ?
Si5 Ce1 Si1 93.19(5) . . ?
Si3 Ce1 Si1 115.05(5) . . ?
N3 Si6 C21 114.0(3) . . ?
N3 Si6 C20 111.4(3) . . ?
C21 Si6 C20 104.6(3) . . ?
N3 Si6 C19 110.9(3) . . ?
C21 Si6 C19 107.1(3) . . ?
C20 Si6 C19 108.5(3) . . ?
N2 Si4 C13 111.0(3) . . ?
N2 Si4 C15 113.7(3) . . ?
C13 Si4 C15 107.0(3) . . ?
N2 Si4 C14 111.3(3) . . ?
C13 Si4 C14 108.5(3) . . ?
C15 Si4 C14 104.9(3) . . ?
N1 Si2 C7 112.0(3) . . ?
N1 Si2 C8 112.4(3) . . ?
C7 Si2 C8 107.2(4) . . ?
N1 Si2 C9 112.1(3) . . ?
C7 Si2 C9 106.3(4) . . ?
C8 Si2 C9 106.5(4) . . ?
N2 Si3 C12 114.3(3) . . ?
N2 Si3 C11 113.0(3) . . ?
C12 Si3 C11 107.4(4) . . ?
N2 Si3 C10 108.9(3) . . ?
C12 Si3 C10 105.2(3) . . ?
C11 Si3 C10 107.6(3) . . ?
C12 Si3 Ce1 115.8(2) . . ?
C11 Si3 Ce1 135.4(3) . . ?
C10 Si3 Ce1 71.7(2) . . ?
N1 Si1 C6 114.7(3) . . ?
N1 Si1 C5 112.6(3) . . ?
C6 Si1 C5 107.0(4) . . ?
N1 Si1 C4 108.7(3) . . ?
C6 Si1 C4 106.1(3) . . ?
C5 Si1 C4 107.4(3) . . ?
C6 Si1 Ce1 136.8(3) . . ?
C5 Si1 Ce1 114.5(2) . . ?
C4 Si1 Ce1 73.0(2) . . ?
N3 Si5 C18 113.0(3) . . ?
N3 Si5 C17 115.1(3) . . ?
C18 Si5 C17 108.9(3) . . ?
N3 Si5 C16 107.6(3) . . ?
C18 Si5 C16 105.7(3) . . ?
C17 Si5 C16 105.8(3) . . ?
C18 Si5 Ce1 113.4(2) . . ?
C17 Si5 Ce1 137.2(2) . . ?
C16 Si5 Ce1 69.0(2) . . ?
C1 O1 Ce1 156.1(4) . . ?
Si1 N1 Si2 117.2(3) . . ?
Si1 N1 Ce1 115.0(3) . . ?
Si2 N1 Ce1 127.7(3) . . ?
Si3 N2 Si4 119.3(3) . . ?
Si3 N2 Ce1 112.4(3) . . ?
Si4 N2 Ce1 128.1(3) . . ?
Si5 N3 Si6 118.6(3) . . ?
Si5 N3 Ce1 109.8(2) . . ?
Si6 N3 Ce1 131.5(3) . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C3 C1 121.6(6) 3_665 . ?
C2 C3 Cl1 120.1(5) 3_665 . ?
C1 C3 Cl1 118.3(5) . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C2 C1 121.6(6) 3_665 . ?
C3 C2 Cl2 120.9(5) 3_665 . ?
C1 C2 Cl2 117.5(5) . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
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 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C1 C3 121.4(6) . . ?
O1 C1 C2 121.8(6) . . ?
C3 C1 C2 116.8(6) . . ?
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 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.138


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-tBu2hq_[Ce(btsa)3(tBuqun)]
_database_code_depnum_ccdc_archive 'CCDC 2022468'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H136 Ce2 N6 O2 Si12'
_chemical_formula_weight         1555.03

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4339(9)
_cell_length_b                   12.0881(10)
_cell_length_c                   17.5236(14)
_cell_angle_alpha                83.3194(13)
_cell_angle_beta                 71.7094(12)
_cell_angle_gamma                63.9637(11)
_cell_volume                     2065.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7566
_cell_measurement_theta_min      2.214
_cell_measurement_theta_max      24.528

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.300
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39114
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.074
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8433
_reflns_number_gt                7010
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.2668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8433
_refine_ls_number_parameters     411
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000

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 -0.0104(3) 0.0974(3) 0.44712(17) 0.0193(6) Uani 1 1 d . . . . .
C2 C -0.1135(3) 0.1200(3) 0.52078(18) 0.0188(6) Uani 1 1 d . . . . .
C3 C 0.0969(3) -0.0189(3) 0.42915(18) 0.0204(7) Uani 1 1 d . . . . .
H3 H 0.164464 -0.030699 0.378728 0.024 Uiso 1 1 calc R U . . .
C4 C -0.0921(4) 0.0382(3) 0.2826(2) 0.0348(8) Uani 1 1 d . . . . .
H4A H -0.045500 0.013035 0.324355 0.052 Uiso 1 1 calc R U . . .
H4B H -0.127422 -0.021009 0.278978 0.052 Uiso 1 1 calc R U . . .
H4C H -0.167669 0.120159 0.296435 0.052 Uiso 1 1 calc R U . . .
C5 C -0.0671(4) 0.0811(4) 0.1092(2) 0.0451(10) Uani 1 1 d . . . . .
H5A H -0.009384 0.089243 0.056127 0.068 Uiso 1 1 calc R U . . .
H5B H -0.148663 0.158966 0.125214 0.068 Uiso 1 1 calc R U . . .
H5C H -0.094087 0.015316 0.106839 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1684(4) -0.1175(3) 0.1606(3) 0.0511(11) Uani 1 1 d . . . . .
H6A H 0.235098 -0.118805 0.108953 0.077 Uiso 1 1 calc R U . . .
H6B H 0.129032 -0.173702 0.157400 0.077 Uiso 1 1 calc R U . . .
H6C H 0.213609 -0.143841 0.202963 0.077 Uiso 1 1 calc R U . . .
C7 C 0.2716(4) 0.0730(4) 0.0094(2) 0.0502(11) Uani 1 1 d . . . . .
H7A H 0.214624 0.037398 0.000394 0.075 Uiso 1 1 calc R U . . .
H7B H 0.347294 0.008533 0.026345 0.075 Uiso 1 1 calc R U . . .
H7C H 0.307692 0.108314 -0.040606 0.075 Uiso 1 1 calc R U . . .
C8 C 0.2880(3) 0.2558(3) 0.0993(2) 0.0349(8) Uani 1 1 d . . . . .
H8A H 0.245437 0.310642 0.146837 0.052 Uiso 1 1 calc R U . . .
H8B H 0.310541 0.301435 0.051234 0.052 Uiso 1 1 calc R U . . .
H8C H 0.371362 0.186429 0.104980 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0348(4) 0.3258(4) 0.0512(2) 0.0458(10) Uani 1 1 d . . . . .
H9A H -0.015602 0.394281 0.090737 0.069 Uiso 1 1 calc R U . . .
H9B H -0.028247 0.297341 0.042596 0.069 Uiso 1 1 calc R U . . .
H9C H 0.079105 0.353545 0.000340 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5607(3) -0.0543(3) 0.3246(2) 0.0395(9) Uani 1 1 d . . . . .
H10A H 0.508011 -0.095274 0.360890 0.059 Uiso 1 1 calc R U . . .
H10B H 0.581386 -0.007341 0.356325 0.059 Uiso 1 1 calc R U . . .
H10C H 0.645922 -0.116346 0.290927 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5689(3) 0.1255(3) 0.1938(2) 0.0400(9) Uani 1 1 d . . . . .
H11A H 0.519103 0.186170 0.159830 0.060 Uiso 1 1 calc R U . . .
H11B H 0.652137 0.061964 0.159639 0.060 Uiso 1 1 calc R U . . .
H11C H 0.592970 0.166484 0.227468 0.060 Uiso 1 1 calc R U . . .
C12 C 0.4358(3) -0.0467(3) 0.1966(2) 0.0301(8) Uani 1 1 d . . . . .
H12A H 0.392091 0.003776 0.156773 0.045 Uiso 1 1 calc R U . . .
H12B H 0.378163 -0.084529 0.231208 0.045 Uiso 1 1 calc R U . . .
H12C H 0.524682 -0.111298 0.168926 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4320(3) 0.2674(3) 0.3922(2) 0.0348(8) Uani 1 1 d . . . . .
H13A H 0.518858 0.193697 0.381861 0.052 Uiso 1 1 calc R U . . .
H13B H 0.415078 0.308730 0.442045 0.052 Uiso 1 1 calc R U . . .
H13C H 0.435798 0.323530 0.347387 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1277(3) 0.3648(3) 0.43477(19) 0.0286(8) Uani 1 1 d . . . . .
H14A H 0.050539 0.343267 0.447593 0.043 Uiso 1 1 calc R U . . .
H14B H 0.122116 0.423706 0.391116 0.043 Uiso 1 1 calc R U . . .
H14C H 0.125098 0.401917 0.482462 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2891(4) 0.1141(3) 0.4878(2) 0.0369(9) Uani 1 1 d . . . . .
H15A H 0.212570 0.092744 0.496458 0.055 Uiso 1 1 calc R U . . .
H15B H 0.278769 0.153820 0.536674 0.055 Uiso 1 1 calc R U . . .
H15C H 0.374652 0.039056 0.475107 0.055 Uiso 1 1 calc R U . . .
C19 C -0.0148(4) 0.6848(3) 0.3041(2) 0.0375(9) Uani 1 1 d . . . . .
H19A H -0.101861 0.736569 0.293434 0.056 Uiso 1 1 calc R U . . .
H19B H 0.039795 0.731710 0.294426 0.056 Uiso 1 1 calc R U . . .
H19C H -0.031605 0.659325 0.360151 0.056 Uiso 1 1 calc R U . . .
C16 C -0.2223(3) 0.3797(3) 0.2725(2) 0.0321(8) Uani 1 1 d . . . . .
H16A H -0.187971 0.314930 0.309505 0.048 Uiso 1 1 calc R U . . .
H16B H -0.182685 0.345408 0.217461 0.048 Uiso 1 1 calc R U . . .
H16C H -0.321757 0.412224 0.287349 0.048 Uiso 1 1 calc R U . . .
C21 C 0.2580(3) 0.4739(3) 0.2423(2) 0.0365(9) Uani 1 1 d . . . . .
H21A H 0.296007 0.384293 0.235448 0.055 Uiso 1 1 calc R U . . .
H21B H 0.258007 0.493773 0.294997 0.055 Uiso 1 1 calc R U . . .
H21C H 0.313668 0.505995 0.199948 0.055 Uiso 1 1 calc R U . . .
C17 C -0.2363(3) 0.6211(3) 0.2023(2) 0.0356(8) Uani 1 1 d . . . . .
H17A H -0.219023 0.692874 0.205086 0.053 Uiso 1 1 calc R U . . .
H17B H -0.334374 0.647372 0.213386 0.053 Uiso 1 1 calc R U . . .
H17C H -0.188466 0.582825 0.148372 0.053 Uiso 1 1 calc R U . . .
C20 C 0.0889(4) 0.5988(3) 0.1303(2) 0.0413(9) Uani 1 1 d . . . . .
H20A H 0.108850 0.530491 0.095919 0.062 Uiso 1 1 calc R U . . .
H20B H 0.161239 0.626989 0.110375 0.062 Uiso 1 1 calc R U . . .
H20C H 0.001560 0.666829 0.129214 0.062 Uiso 1 1 calc R U . . .
C18 C -0.2719(3) 0.5856(3) 0.3794(2) 0.0359(9) Uani 1 1 d . . . . .
H18A H -0.262396 0.662228 0.380028 0.054 Uiso 1 1 calc R U . . .
H18B H -0.236544 0.531270 0.420736 0.054 Uiso 1 1 calc R U . . .
H18C H -0.368291 0.604501 0.390300 0.054 Uiso 1 1 calc R U . . .
C22 C -0.2384(3) 0.2434(3) 0.54505(18) 0.0226(7) Uani 1 1 d . . . . .
C23 C -0.3268(3) 0.2659(3) 0.4898(2) 0.0371(9) Uani 1 1 d . . . . .
H23A H -0.404875 0.346566 0.503007 0.056 Uiso 1 1 calc R U . . .
H23B H -0.359430 0.201539 0.497461 0.056 Uiso 1 1 calc R U . . .
H23C H -0.272746 0.263828 0.433738 0.056 Uiso 1 1 calc R U . . .
C24 C -0.1970(3) 0.3490(3) 0.5399(2) 0.0347(8) Uani 1 1 d . . . . .
H24A H -0.278822 0.426171 0.557489 0.052 Uiso 1 1 calc R U . . .
H24B H -0.146822 0.355893 0.484186 0.052 Uiso 1 1 calc R U . . .
H24C H -0.138983 0.332509 0.574603 0.052 Uiso 1 1 calc R U . . .
C25 C -0.3266(3) 0.2462(3) 0.63159(19) 0.0362(9) Uani 1 1 d . . . . .
H25A H -0.403216 0.327741 0.644666 0.054 Uiso 1 1 calc R U . . .
H25B H -0.271742 0.228804 0.668384 0.054 Uiso 1 1 calc R U . . .
H25C H -0.361443 0.183695 0.637165 0.054 Uiso 1 1 calc R U . . .
Ce1 Ce 0.10246(2) 0.24022(2) 0.28461(2) 0.01415(5) Uani 1 1 d . . . . .
N1 N 0.0989(2) 0.1471(2) 0.18295(15) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.3014(2) 0.1634(2) 0.31331(14) 0.0183(5) Uani 1 1 d . . . . .
N3 N 0.0013(2) 0.4440(2) 0.26321(14) 0.0206(6) Uani 1 1 d . . . . .
O1 O -0.0110(2) 0.18593(18) 0.38994(12) 0.0216(5) Uani 1 1 d . . . . .
Si1 Si 0.02993(9) 0.04260(8) 0.18450(6) 0.0281(2) Uani 1 1 d . . . . .
Si2 Si 0.16694(9) 0.19660(9) 0.08951(5) 0.0289(2) Uani 1 1 d . . . . .
Si3 Si 0.45932(8) 0.05252(8) 0.25923(5) 0.0247(2) Uani 1 1 d . . . . .
Si4 Si 0.29148(9) 0.22191(8) 0.40245(5) 0.0231(2) Uani 1 1 d . . . . .
Si5 Si -0.17360(9) 0.50731(8) 0.27841(5) 0.0245(2) Uani 1 1 d . . . . .
Si6 Si 0.07933(9) 0.54560(8) 0.23595(5) 0.0259(2) Uani 1 1 d . . . . .
C1_1 C 0.3914(17) 0.5388(18) 0.9084(11) 0.120(8) Uani 0.5 1 d D U P A -1
H1A_1 H 0.441268 0.471274 0.868280 0.180 Uiso 0.5 1 calc R U P A -1
H1B_1 H 0.385154 0.616425 0.881993 0.180 Uiso 0.5 1 calc R U P A -1
H1C_1 H 0.299594 0.544456 0.934760 0.180 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.4637(8) 0.5154(9) 0.9688(5) 0.063(2) Uani 0.5 1 d D U P A -1
C3_1 C 0.4542(17) 0.6086(12) 1.0115(10) 0.065(4) Uani 0.5 1 d D U P A -1
H3_1 H 0.399486 0.691372 1.001473 0.078 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.5215(11) 0.5859(11) 1.0684(6) 0.084(3) Uani 0.5 1 d D U P A -1
H4_1 H 0.511448 0.651696 1.098483 0.101 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.6039(17) 0.4655(14) 1.0808(10) 0.102(6) Uani 0.5 1 d D U P A -1
H5_1 H 0.653278 0.447116 1.118833 0.122 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.6135(10) 0.3736(10) 1.0380(7) 0.092(4) Uani 0.5 1 d D U P A -1
H6_1 H 0.668460 0.290704 1.047726 0.110 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.547(2) 0.3960(13) 0.9812(12) 0.084(6) Uani 0.5 1 d D U P A -1
H7_1 H 0.558061 0.329950 0.950911 0.101 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.378(3) . ?
C1 C3 1.388(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.397(4) 2_556 ?
C2 C22 1.530(4) . ?
C3 H3 0.9500 . ?
C4 Si1 1.856(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.874(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.874(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.871(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.872(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.868(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.871(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.870(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.868(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si4 1.867(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si4 1.880(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si4 1.868(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 Si6 1.868(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 Si5 1.878(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 Si6 1.872(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 Si5 1.870(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 Si6 1.874(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 Si5 1.870(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 C24 1.528(4) . ?
C22 C25 1.530(4) . ?
C22 C23 1.531(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Ce1 O1 2.1173(19) . ?
Ce1 N1 2.235(2) . ?
Ce1 N2 2.246(2) . ?
Ce1 N3 2.259(2) . ?
Ce1 Si2 3.3174(9) . ?
Ce1 Si4 3.3555(9) . ?
Ce1 Si5 3.4038(9) . ?
N1 Si2 1.740(3) . ?
N1 Si1 1.752(3) . ?
N2 Si4 1.741(2) . ?
N2 Si3 1.747(2) . ?
N3 Si5 1.739(3) . ?
N3 Si6 1.758(3) . ?
C1_1 C2_1 1.468(19) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.370(11) . ?
C2_1 C7_1 1.374(11) . ?
C3_1 C4_1 1.377(11) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.380(12) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.359(12) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.368(12) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?

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 117.3(3) . . ?
O1 C1 C2 122.9(3) . . ?
C3 C1 C2 119.8(3) . . ?
C3 C2 C1 114.9(3) 2_556 . ?
C3 C2 C22 121.2(3) 2_556 . ?
C1 C2 C22 123.9(3) . . ?
C1 C3 C2 125.3(3) . 2_556 ?
C1 C3 H3 117.4 . . ?
C2 C3 H3 117.4 2_556 . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 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 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 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 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 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 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
C24 C22 C25 106.2(3) . . ?
C24 C22 C2 111.3(2) . . ?
C25 C22 C2 112.7(3) . . ?
C24 C22 C23 110.4(3) . . ?
C25 C22 C23 107.5(3) . . ?
C2 C22 C23 108.7(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 Ce1 N1 105.28(8) . . ?
O1 Ce1 N2 98.02(8) . . ?
N1 Ce1 N2 116.03(8) . . ?
O1 Ce1 N3 112.59(8) . . ?
N1 Ce1 N3 105.41(9) . . ?
N2 Ce1 N3 118.78(9) . . ?
O1 Ce1 Si2 133.85(6) . . ?
N1 Ce1 Si2 28.97(6) . . ?
N2 Ce1 Si2 108.51(6) . . ?
N3 Ce1 Si2 87.00(6) . . ?
O1 Ce1 Si4 83.02(6) . . ?
N1 Ce1 Si4 143.67(6) . . ?
N2 Ce1 Si4 28.27(6) . . ?
N3 Ce1 Si4 103.52(6) . . ?
Si2 Ce1 Si4 134.49(2) . . ?
O1 Ce1 Si5 91.88(5) . . ?
N1 Ce1 Si5 95.27(6) . . ?
N2 Ce1 Si5 142.91(6) . . ?
N3 Ce1 Si5 27.31(6) . . ?
Si2 Ce1 Si5 88.98(2) . . ?
Si4 Ce1 Si5 120.12(2) . . ?
Si2 N1 Si1 117.32(14) . . ?
Si2 N1 Ce1 112.55(12) . . ?
Si1 N1 Ce1 129.99(13) . . ?
Si4 N2 Si3 117.58(13) . . ?
Si4 N2 Ce1 114.06(11) . . ?
Si3 N2 Ce1 128.35(12) . . ?
Si5 N3 Si6 116.85(14) . . ?
Si5 N3 Ce1 116.09(13) . . ?
Si6 N3 Ce1 127.03(13) . . ?
C1 O1 Ce1 146.79(18) . . ?
N1 Si1 C4 113.86(14) . . ?
N1 Si1 C6 110.49(14) . . ?
C4 Si1 C6 107.13(18) . . ?
N1 Si1 C5 111.75(15) . . ?
C4 Si1 C5 105.44(16) . . ?
C6 Si1 C5 107.83(19) . . ?
N1 Si2 C9 112.85(15) . . ?
N1 Si2 C7 114.88(16) . . ?
C9 Si2 C7 108.57(19) . . ?
N1 Si2 C8 108.62(14) . . ?
C9 Si2 C8 106.79(17) . . ?
C7 Si2 C8 104.53(17) . . ?
C9 Si2 Ce1 109.76(12) . . ?
C7 Si2 Ce1 140.40(14) . . ?
C8 Si2 Ce1 73.41(11) . . ?
N2 Si3 C12 110.25(13) . . ?
N2 Si3 C11 111.36(14) . . ?
C12 Si3 C11 109.85(16) . . ?
N2 Si3 C10 113.46(14) . . ?
C12 Si3 C10 106.12(15) . . ?
C11 Si3 C10 105.57(17) . . ?
N2 Si4 C13 113.16(14) . . ?
N2 Si4 C15 113.44(14) . . ?
C13 Si4 C15 107.96(16) . . ?
N2 Si4 C14 109.16(13) . . ?
C13 Si4 C14 106.61(15) . . ?
C15 Si4 C14 106.06(16) . . ?
C13 Si4 Ce1 134.64(12) . . ?
C15 Si4 Ce1 115.81(12) . . ?
C14 Si4 Ce1 72.77(10) . . ?
N3 Si5 C17 115.19(15) . . ?
N3 Si5 C18 111.97(14) . . ?
C17 Si5 C18 106.97(15) . . ?
N3 Si5 C16 108.47(13) . . ?
C17 Si5 C16 105.78(16) . . ?
C18 Si5 C16 108.09(16) . . ?
C17 Si5 Ce1 138.36(12) . . ?
C18 Si5 Ce1 112.60(11) . . ?
C16 Si5 Ce1 74.02(10) . . ?
N3 Si6 C19 111.22(15) . . ?
N3 Si6 C21 112.44(14) . . ?
C19 Si6 C21 106.20(16) . . ?
N3 Si6 C20 112.26(14) . . ?
C19 Si6 C20 107.90(16) . . ?
C21 Si6 C20 106.48(17) . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C7_1 118.8(8) . . ?
C3_1 C2_1 C1_1 122.3(11) . . ?
C7_1 C2_1 C1_1 118.8(11) . . ?
C2_1 C3_1 C4_1 122.1(9) . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C3_1 C4_1 C5_1 118.5(9) . . ?
C3_1 C4_1 H4_1 120.7 . . ?
C5_1 C4_1 H4_1 120.7 . . ?
C6_1 C5_1 C4_1 119.1(10) . . ?
C6_1 C5_1 H5_1 120.5 . . ?
C4_1 C5_1 H5_1 120.5 . . ?
C5_1 C6_1 C7_1 122.4(10) . . ?
C5_1 C6_1 H6_1 118.8 . . ?
C7_1 C6_1 H6_1 118.8 . . ?
C6_1 C7_1 C2_1 119.0(9) . . ?
C6_1 C7_1 H7_1 120.5 . . ?
C2_1 C7_1 H7_1 120.5 . . ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.090


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[Ce(Me2pz)2(thf)2](asq)2_mo_dwanthme2pz_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2022462'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H76 Ce2 N8 O8, C4 H8 O'
_chemical_formula_sum            'C68 H84 Ce2 N8 O9'
_chemical_formula_weight         1437.67

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8590(14)
_cell_length_b                   14.7713(18)
_cell_length_c                   19.126(2)
_cell_angle_alpha                79.676(2)
_cell_angle_beta                 76.075(2)
_cell_angle_gamma                81.398(2)
_cell_volume                     3179.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.38

_exptl_crystal_description       plate
_exptl_crystal_colour            turquoise
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   0.4848
_exptl_transmission_factor_max   0.7463
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.477
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       omega/Phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72867
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         31.795
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20302
_reflns_number_gt                13832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20302
_refine_ls_number_parameters     792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.9123(2) 0.96847(19) 0.42591(17) 0.0120(6) Uani 1 1 d . . . . .
C2 C 0.9293(2) 0.87897(19) 0.46989(17) 0.0120(6) Uani 1 1 d . . . . .
C3 C 0.9727(3) 0.7997(2) 0.43657(18) 0.0144(6) Uani 1 1 d . . . . .
H3 H 0.9890 0.8048 0.3850 0.017 Uiso 1 1 calc R U . . .
C4 C 0.9920(3) 0.7148(2) 0.47759(18) 0.0159(6) Uani 1 1 d . . . . .
H4 H 1.0200 0.6617 0.4543 0.019 Uiso 1 1 calc R U . . .
C5 C 0.9706(3) 0.7063(2) 0.55324(18) 0.0166(6) Uani 1 1 d . . . . .
H5 H 0.9849 0.6475 0.5812 0.020 Uiso 1 1 calc R U . . .
C6 C 0.9286(3) 0.7829(2) 0.58766(18) 0.0145(6) Uani 1 1 d . . . . .
H6 H 0.9146 0.7766 0.6393 0.017 Uiso 1 1 calc R U . . .
C7 C 0.9063(2) 0.87036(19) 0.54695(16) 0.0117(6) Uani 1 1 d . . . . .
C8 C 0.8647(2) 0.95111(19) 0.58330(16) 0.0111(6) Uani 1 1 d . . . . .
C9 C 0.8344(2) 1.03760(19) 0.53965(17) 0.0121(6) Uani 1 1 d . . . . .
C10 C 0.7808(2) 1.1156(2) 0.57358(18) 0.0156(6) Uani 1 1 d . . . . .
H10 H 0.7658 1.1111 0.6251 0.019 Uiso 1 1 calc R U . . .
C11 C 0.7503(3) 1.1975(2) 0.53269(19) 0.0185(7) Uani 1 1 d . . . . .
H11 H 0.7138 1.2492 0.5562 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7723(3) 1.2063(2) 0.45657(19) 0.0186(7) Uani 1 1 d . . . . .
H12 H 0.7503 1.2635 0.4289 0.022 Uiso 1 1 calc R U . . .
C13 C 0.8255(3) 1.1322(2) 0.42190(18) 0.0152(6) Uani 1 1 d . . . . .
H13 H 0.8413 1.1388 0.3702 0.018 Uiso 1 1 calc R U . . .
C14 C 0.8570(2) 1.04608(19) 0.46247(17) 0.0115(6) Uani 1 1 d . . . . .
C15 C 0.9031(3) 1.3436(2) 0.2645(2) 0.0230(7) Uani 1 1 d . . . . .
H15A H 0.9298 1.4052 0.2490 0.035 Uiso 1 1 calc R U . . .
H15B H 0.9285 1.3146 0.3093 0.035 Uiso 1 1 calc R U . . .
H15C H 0.8175 1.3494 0.2737 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9538(3) 1.2849(2) 0.20593(19) 0.0180(7) Uani 1 1 d . . . . .
C17 C 0.9642(3) 1.3080(2) 0.1313(2) 0.0221(7) Uani 1 1 d . . . . .
H17 H 0.9425 1.3666 0.1054 0.027 Uiso 1 1 calc R U . . .
C18 C 1.0130(3) 1.2276(2) 0.10217(19) 0.0214(7) Uani 1 1 d . . . . .
C19 C 1.0447(3) 1.2096(3) 0.02458(19) 0.0304(8) Uani 1 1 d . . . . .
H19A H 0.9797 1.2350 0.0009 0.046 Uiso 1 1 calc R U . . .
H19B H 1.0604 1.1427 0.0237 0.046 Uiso 1 1 calc R U . . .
H19C H 1.1146 1.2394 -0.0014 0.046 Uiso 1 1 calc R U . . .
C20 C 1.2086(3) 0.8899(2) 0.03737(19) 0.0287(8) Uani 1 1 d . . . . .
H20A H 1.2885 0.9052 0.0160 0.043 Uiso 1 1 calc R U . . .
H20B H 1.1532 0.9452 0.0300 0.043 Uiso 1 1 calc R U . . .
H20C H 1.1923 0.8412 0.0137 0.043 Uiso 1 1 calc R U . . .
C21 C 1.1961(3) 0.8566(2) 0.11722(18) 0.0190(7) Uani 1 1 d . . . . .
C22 C 1.2114(3) 0.7673(2) 0.15455(19) 0.0212(7) Uani 1 1 d . . . . .
H22 H 1.2307 0.7113 0.1342 0.025 Uiso 1 1 calc R U . . .
C23 C 1.1926(3) 0.7764(2) 0.22745(18) 0.0170(7) Uani 1 1 d . . . . .
C24 C 1.1994(3) 0.7036(2) 0.2912(2) 0.0254(8) Uani 1 1 d . . . . .
H24A H 1.1283 0.6722 0.3048 0.038 Uiso 1 1 calc R U . . .
H24B H 1.2066 0.7320 0.3322 0.038 Uiso 1 1 calc R U . . .
H24C H 1.2677 0.6585 0.2786 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8755(3) 0.8824(2) 0.23798(19) 0.0214(7) Uani 1 1 d . . . . .
H25A H 0.8095 0.8811 0.2811 0.026 Uiso 1 1 calc R U . . .
H25B H 0.9437 0.8420 0.2517 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8423(4) 0.8510(3) 0.1760(2) 0.0412(11) Uani 1 1 d . . . . .
H26A H 0.7819 0.8077 0.1939 0.049 Uiso 1 1 calc R U . . .
H26B H 0.9111 0.8207 0.1445 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7945(4) 0.9421(3) 0.1357(2) 0.0375(10) Uani 1 1 d . . . . .
H27A H 0.7966 0.9370 0.0844 0.045 Uiso 1 1 calc R U . . .
H27B H 0.7135 0.9625 0.1602 0.045 Uiso 1 1 calc R U . . .
C28 C 0.8783(3) 1.0057(2) 0.14046(19) 0.0223(7) Uani 1 1 d . . . . .
H28A H 0.9503 0.9999 0.1017 0.027 Uiso 1 1 calc R U . . .
H28B H 0.8425 1.0708 0.1354 0.027 Uiso 1 1 calc R U . . .
C29 C 1.3184(3) 1.1658(2) 0.2137(2) 0.0279(8) Uani 1 1 d . . . . .
H29A H 1.4010 1.1518 0.2179 0.034 Uiso 1 1 calc R U . . .
H29B H 1.2691 1.1790 0.2612 0.034 Uiso 1 1 calc R U . . .
C30 C 1.3039(3) 1.2460(2) 0.1539(2) 0.0312(9) Uani 1 1 d . . . . .
H30A H 1.3532 1.2948 0.1532 0.037 Uiso 1 1 calc R U . . .
H30B H 1.2213 1.2734 0.1597 0.037 Uiso 1 1 calc R U . . .
C31 C 1.3441(3) 1.2009(2) 0.0855(2) 0.0295(8) Uani 1 1 d . . . . .
H31A H 1.4281 1.2059 0.0642 0.035 Uiso 1 1 calc R U . . .
H31B H 1.2986 1.2300 0.0486 0.035 Uiso 1 1 calc R U . . .
C32 C 1.3221(3) 1.1000(2) 0.11134(19) 0.0260(8) Uani 1 1 d . . . . .
H32A H 1.2631 1.0840 0.0881 0.031 Uiso 1 1 calc R U . . .
H32B H 1.3952 1.0586 0.0985 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5375(2) 0.39289(18) 0.58043(16) 0.0110(6) Uani 1 1 d . . . . .
C34 C 0.6356(3) 0.43668(19) 0.53373(16) 0.0117(6) Uani 1 1 d . . . . .
C35 C 0.7163(3) 0.46917(19) 0.56446(17) 0.0135(6) Uani 1 1 d . . . . .
H35 H 0.7050 0.4637 0.6159 0.016 Uiso 1 1 calc R U . . .
C36 C 0.8105(3) 0.5083(2) 0.52025(18) 0.0159(6) Uani 1 1 d . . . . .
H36 H 0.8641 0.5302 0.5413 0.019 Uiso 1 1 calc R U . . .
C37 C 0.8295(3) 0.5168(2) 0.44418(18) 0.0157(6) Uani 1 1 d . . . . .
H37 H 0.8960 0.5438 0.4143 0.019 Uiso 1 1 calc R U . . .
C38 C 0.7528(2) 0.48654(19) 0.41301(17) 0.0130(6) Uani 1 1 d . . . . .
H38 H 0.7659 0.4930 0.3615 0.016 Uiso 1 1 calc R U . . .
C39 C 0.6539(2) 0.44564(19) 0.45688(16) 0.0111(6) Uani 1 1 d . . . . .
C40 C 0.5725(2) 0.41312(18) 0.42376(16) 0.0114(6) Uani 1 1 d . . . . .
C41 C 0.4850(2) 0.35853(19) 0.47049(17) 0.0121(6) Uani 1 1 d . . . . .
C42 C 0.4130(3) 0.31521(19) 0.44063(17) 0.0142(6) Uani 1 1 d . . . . .
H42 H 0.4222 0.3226 0.3893 0.017 Uiso 1 1 calc R U . . .
C43 C 0.3303(3) 0.2627(2) 0.48473(18) 0.0173(7) Uani 1 1 d . . . . .
H43 H 0.2840 0.2328 0.4636 0.021 Uiso 1 1 calc R U . . .
C44 C 0.3131(3) 0.2525(2) 0.56053(18) 0.0168(6) Uani 1 1 d . . . . .
H44 H 0.2554 0.2160 0.5908 0.020 Uiso 1 1 calc R U . . .
C45 C 0.3802(3) 0.29569(19) 0.59085(17) 0.0152(6) Uani 1 1 d . . . . .
H45 H 0.3671 0.2896 0.6424 0.018 Uiso 1 1 calc R U . . .
C46 C 0.4677(2) 0.34873(19) 0.54746(17) 0.0119(6) Uani 1 1 d . . . . .
C47 C 0.8020(3) 0.5852(2) 0.7087(2) 0.0291(8) Uani 1 1 d . . . . .
H47A H 0.8578 0.5404 0.6821 0.044 Uiso 1 1 calc R U . . .
H47B H 0.8447 0.6258 0.7256 0.044 Uiso 1 1 calc R U . . .
H47C H 0.7542 0.6224 0.6763 0.044 Uiso 1 1 calc R U . . .
C48 C 0.7247(3) 0.5347(2) 0.77266(19) 0.0184(7) Uani 1 1 d . . . . .
C49 C 0.7409(3) 0.5039(2) 0.84323(19) 0.0209(7) Uani 1 1 d . . . . .
H49 H 0.8055 0.5109 0.8623 0.025 Uiso 1 1 calc R U . . .
C50 C 0.6425(3) 0.4608(2) 0.87962(18) 0.0190(7) Uani 1 1 d . . . . .
C51 C 0.6121(3) 0.4153(3) 0.95674(19) 0.0294(8) Uani 1 1 d . . . . .
H51A H 0.5323 0.3981 0.9678 0.044 Uiso 1 1 calc R U . . .
H51B H 0.6171 0.4582 0.9892 0.044 Uiso 1 1 calc R U . . .
H51C H 0.6668 0.3595 0.9640 0.044 Uiso 1 1 calc R U . . .
C52 C 0.0614(3) 0.3807(2) 0.75143(19) 0.0234(7) Uani 1 1 d . . . . .
H52A H 0.0205 0.4374 0.7297 0.035 Uiso 1 1 calc R U . . .
H52B H 0.0049 0.3366 0.7757 0.035 Uiso 1 1 calc R U . . .
H52C H 0.1200 0.3532 0.7132 0.035 Uiso 1 1 calc R U . . .
C53 C 0.1204(3) 0.4034(2) 0.80597(19) 0.0177(7) Uani 1 1 d . . . . .
C54 C 0.0758(3) 0.4088(2) 0.87971(19) 0.0209(7) Uani 1 1 d . . . . .
H54 H -0.0008 0.3988 0.9069 0.025 Uiso 1 1 calc R U . . .
C55 C 0.1663(3) 0.4317(2) 0.90510(18) 0.0167(6) Uani 1 1 d . . . . .
C56 C 0.1719(3) 0.4464(2) 0.97928(18) 0.0251(8) Uani 1 1 d . . . . .
H56A H 0.2538 0.4402 0.9830 0.038 Uiso 1 1 calc R U . . .
H56B H 0.1306 0.4001 1.0159 0.038 Uiso 1 1 calc R U . . .
H56C H 0.1349 0.5086 0.9877 0.038 Uiso 1 1 calc R U . . .
C57 C 0.4006(3) 0.7174(2) 0.74537(18) 0.0205(7) Uani 1 1 d . . . . .
H57A H 0.3774 0.7244 0.6981 0.025 Uiso 1 1 calc R U . . .
H57B H 0.4854 0.7226 0.7361 0.025 Uiso 1 1 calc R U . . .
C58 C 0.3302(3) 0.7895(2) 0.79095(19) 0.0217(7) Uani 1 1 d . . . . .
H58A H 0.2486 0.8018 0.7846 0.026 Uiso 1 1 calc R U . . .
H58B H 0.3661 0.8483 0.7782 0.026 Uiso 1 1 calc R U . . .
C59 C 0.3355(3) 0.7437(2) 0.8684(2) 0.0259(8) Uani 1 1 d . . . . .
H59A H 0.4003 0.7640 0.8840 0.031 Uiso 1 1 calc R U . . .
H59B H 0.2612 0.7594 0.9030 0.031 Uiso 1 1 calc R U . . .
C60 C 0.3562(3) 0.6400(2) 0.86507(18) 0.0241(8) Uani 1 1 d . . . . .
H60A H 0.4265 0.6119 0.8837 0.029 Uiso 1 1 calc R U . . .
H60B H 0.2882 0.6091 0.8949 0.029 Uiso 1 1 calc R U . . .
C61 C 0.4675(4) 0.2610(3) 0.8783(2) 0.0431(12) Uani 1 1 d . . . . .
H61A H 0.3972 0.2943 0.9063 0.052 Uiso 1 1 calc R U . . .
H61B H 0.5371 0.2743 0.8931 0.052 Uiso 1 1 calc R U . . .
C62 C 0.4588(4) 0.1613(2) 0.8924(2) 0.0314(9) Uani 1 1 d . . . . .
H62E H 0.3760 0.1486 0.9060 0.038 Uiso 1 1 calc R U . . .
H62F H 0.4981 0.1306 0.9321 0.038 Uiso 1 1 calc R U . . .
C63 C 0.5209(3) 0.1282(2) 0.82009(19) 0.0212(7) Uani 1 1 d . . . . .
H63A H 0.6058 0.1124 0.8173 0.025 Uiso 1 1 calc R U . . .
H63B H 0.4878 0.0736 0.8131 0.025 Uiso 1 1 calc R U . . .
C64 C 0.4971(4) 0.2112(2) 0.7647(2) 0.0289(9) Uani 1 1 d . . . . .
H64C H 0.5648 0.2165 0.7228 0.035 Uiso 1 1 calc R U . . .
H64D H 0.4275 0.2053 0.7466 0.035 Uiso 1 1 calc R U . . .
C65 C 0.3570(3) 0.9880(2) 0.6413(2) 0.0273(8) Uani 1 1 d . . . . .
H65A H 0.3343 1.0447 0.6091 0.033 Uiso 1 1 calc R U . . .
H65B H 0.2858 0.9585 0.6672 0.033 Uiso 1 1 calc R U . . .
C66 C 0.4443(3) 0.9212(2) 0.5971(2) 0.0239(8) Uani 1 1 d . . . . .
H66A H 0.4408 0.9350 0.5450 0.029 Uiso 1 1 calc R U . . .
H66B H 0.4288 0.8563 0.6158 0.029 Uiso 1 1 calc R U . . .
C67 C 0.5628(3) 0.9383(2) 0.6077(2) 0.0274(8) Uani 1 1 d . . . . .
H67A H 0.5996 0.8827 0.6346 0.033 Uiso 1 1 calc R U . . .
H67B H 0.6164 0.9556 0.5603 0.033 Uiso 1 1 calc R U . . .
C68 C 0.5329(3) 1.0180(3) 0.6517(2) 0.0305(9) Uani 1 1 d . . . . .
H68A H 0.5866 1.0128 0.6850 0.037 Uiso 1 1 calc R U . . .
H68B H 0.5381 1.0782 0.6192 0.037 Uiso 1 1 calc R U . . .
Ce1 Ce 1.07725(2) 1.02939(2) 0.24872(2) 0.01222(5) Uani 1 1 d . . . . .
Ce2 Ce 0.43641(2) 0.46545(2) 0.75258(2) 0.01158(5) Uani 1 1 d . . . . .
N1 N 0.9940(2) 1.19504(17) 0.22150(15) 0.0170(6) Uani 1 1 d . . . . .
N2 N 1.0310(2) 1.15956(17) 0.15623(15) 0.0172(6) Uani 1 1 d . . . . .
N3 N 1.1695(2) 0.91668(17) 0.16514(14) 0.0157(5) Uani 1 1 d . . . . .
N4 N 1.1664(2) 0.86727(17) 0.23415(15) 0.0162(5) Uani 1 1 d . . . . .
N5 N 0.6233(2) 0.51024(17) 0.76647(15) 0.0149(5) Uani 1 1 d . . . . .
N6 N 0.5719(2) 0.46413(17) 0.83362(14) 0.0169(6) Uani 1 1 d . . . . .
N7 N 0.2597(2) 0.44185(17) 0.84913(14) 0.0147(5) Uani 1 1 d . . . . .
N8 N 0.2313(2) 0.42353(17) 0.78722(15) 0.0166(6) Uani 1 1 d . . . . .
O1 O 0.94242(18) 0.97762(14) 0.35656(12) 0.0144(4) Uani 1 1 d . . . . .
O2 O 0.85057(18) 0.94452(14) 0.65245(12) 0.0153(4) Uani 1 1 d . . . . .
O3 O 0.90452(19) 0.97719(14) 0.21122(12) 0.0181(5) Uani 1 1 d . . . . .
O4 O 1.2799(2) 1.08988(15) 0.18967(13) 0.0205(5) Uani 1 1 d . . . . .
O5 O 0.51631(18) 0.38956(14) 0.64982(11) 0.0141(4) Uani 1 1 d . . . . .
O6 O 0.58395(18) 0.42771(14) 0.35465(12) 0.0143(4) Uani 1 1 d . . . . .
O7 O 0.37254(19) 0.62993(14) 0.78924(12) 0.0163(5) Uani 1 1 d . . . . .
O8 O 0.4773(2) 0.29074(15) 0.80107(13) 0.0259(6) Uani 1 1 d . . . . .
O9 O 0.4156(2) 1.00987(17) 0.69199(15) 0.0319(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.276(4) . ?
C1 C14 1.440(4) . ?
C1 C2 1.449(4) . ?
C2 C3 1.404(4) . ?
C2 C7 1.419(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.451(4) . ?
C8 O2 1.280(4) . ?
C8 C9 1.443(4) . ?
C9 C10 1.416(4) . ?
C9 C14 1.421(4) . ?
C10 C11 1.369(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.415(4) . ?
C13 H13 0.9500 . ?
C15 C16 1.495(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N1 1.348(4) . ?
C16 C17 1.386(5) . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 N2 1.339(4) . ?
C18 C19 1.502(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.497(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N3 1.341(4) . ?
C21 C22 1.391(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 N4 1.353(4) . ?
C23 C24 1.483(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O3 1.464(4) . ?
C25 C26 1.500(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.495(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O3 1.437(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O4 1.454(4) . ?
C29 C30 1.513(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.524(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O4 1.449(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 O5 1.283(3) . ?
C33 C46 1.438(4) . ?
C33 C34 1.445(4) . ?
C34 C35 1.415(4) . ?
C34 C39 1.418(4) . ?
C35 C36 1.364(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.365(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.415(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.451(4) . ?
C40 O6 1.278(3) . ?
C40 C41 1.439(4) . ?
C41 C42 1.412(4) . ?
C41 C46 1.420(4) . ?
C42 C43 1.368(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.406(4) . ?
C45 H45 0.9500 . ?
C47 C48 1.494(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N5 1.343(4) . ?
C48 C49 1.394(5) . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 N6 1.343(4) . ?
C50 C51 1.489(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.497(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N8 1.341(4) . ?
C53 C54 1.394(5) . ?
C54 C55 1.386(5) . ?
C54 H54 0.9500 . ?
C55 N7 1.348(4) . ?
C55 C56 1.492(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O7 1.445(4) . ?
C57 C58 1.520(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.527(5) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.525(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 O7 1.448(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 O8 1.445(4) . ?
C61 C62 1.464(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.530(5) . ?
C62 H62E 0.9900 . ?
C62 H62F 0.9900 . ?
C63 C64 1.509(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O8 1.432(4) . ?
C64 H64C 0.9900 . ?
C64 H64D 0.9900 . ?
C65 O9 1.425(4) . ?
C65 C66 1.527(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.530(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.518(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O9 1.429(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
Ce1 O2 2.365(2) 2_776 ?
Ce1 O1 2.368(2) . ?
Ce1 N2 2.462(3) . ?
Ce1 N3 2.468(2) . ?
Ce1 N4 2.504(2) . ?
Ce1 N1 2.510(2) . ?
Ce1 O3 2.585(2) . ?
Ce1 O4 2.612(2) . ?
Ce2 O5 2.365(2) . ?
Ce2 O6 2.391(2) 2_666 ?
Ce2 N7 2.459(3) . ?
Ce2 N6 2.482(3) . ?
Ce2 N5 2.492(3) . ?
Ce2 N8 2.503(3) . ?
Ce2 O8 2.596(2) . ?
Ce2 O7 2.603(2) . ?
N1 N2 1.388(4) . ?
N3 N4 1.384(4) . ?
N5 N6 1.385(4) . ?
N7 N8 1.387(4) . ?
O2 Ce1 2.365(2) 2_776 ?
O6 Ce2 2.391(2) 2_666 ?

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 C14 121.0(3) . . ?
O1 C1 C2 120.8(3) . . ?
C14 C1 C2 118.2(3) . . ?
C3 C2 C7 118.9(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 120.7(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 119.1(3) . . ?
C6 C7 C8 120.3(3) . . ?
C2 C7 C8 120.6(3) . . ?
O2 C8 C9 121.2(3) . . ?
O2 C8 C7 120.7(3) . . ?
C9 C8 C7 118.0(3) . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C8 120.1(3) . . ?
C14 C9 C8 121.0(2) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.1(3) . . ?
C13 C14 C1 120.4(3) . . ?
C9 C14 C1 120.5(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 109.2(3) . . ?
N1 C16 C15 121.6(3) . . ?
C17 C16 C15 129.1(3) . . ?
C16 C17 C18 105.8(3) . . ?
C16 C17 H17 127.1 . . ?
C18 C17 H17 127.1 . . ?
N2 C18 C17 109.2(3) . . ?
N2 C18 C19 120.4(3) . . ?
C17 C18 C19 130.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 108.9(3) . . ?
N3 C21 C20 120.7(3) . . ?
C22 C21 C20 130.3(3) . . ?
C23 C22 C21 106.1(3) . . ?
C23 C22 H22 127.0 . . ?
C21 C22 H22 127.0 . . ?
N4 C23 C22 108.8(3) . . ?
N4 C23 C24 122.1(3) . . ?
C22 C23 C24 129.1(3) . . ?
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 . . ?
O3 C25 C26 105.6(3) . . ?
O3 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
O3 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 102.3(3) . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26B 111.3 . . ?
C27 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C28 C27 C26 101.2(3) . . ?
C28 C27 H27A 111.5 . . ?
C26 C27 H27A 111.5 . . ?
C28 C27 H27B 111.5 . . ?
C26 C27 H27B 111.5 . . ?
H27A C27 H27B 109.3 . . ?
O3 C28 C27 105.4(3) . . ?
O3 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O3 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
O4 C29 C30 103.1(3) . . ?
O4 C29 H29A 111.1 . . ?
C30 C29 H29A 111.1 . . ?
O4 C29 H29B 111.1 . . ?
C30 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C29 C30 C31 102.8(3) . . ?
C29 C30 H30A 111.2 . . ?
C31 C30 H30A 111.2 . . ?
C29 C30 H30B 111.2 . . ?
C31 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
C30 C31 C32 104.3(3) . . ?
C30 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
O4 C32 C31 107.0(3) . . ?
O4 C32 H32A 110.3 . . ?
C31 C32 H32A 110.3 . . ?
O4 C32 H32B 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
O5 C33 C46 120.7(3) . . ?
O5 C33 C34 121.0(3) . . ?
C46 C33 C34 118.2(3) . . ?
C35 C34 C39 119.2(3) . . ?
C35 C34 C33 120.1(3) . . ?
C39 C34 C33 120.7(3) . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 119.0(3) . . ?
C38 C39 C40 120.5(3) . . ?
C34 C39 C40 120.5(3) . . ?
O6 C40 C41 121.5(3) . . ?
O6 C40 C39 120.4(3) . . ?
C41 C40 C39 118.0(3) . . ?
C42 C41 C46 118.7(3) . . ?
C42 C41 C40 120.6(3) . . ?
C46 C41 C40 120.7(3) . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 120.7(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 121.6(3) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 118.6(3) . . ?
C45 C46 C33 120.6(3) . . ?
C41 C46 C33 120.7(3) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N5 C48 C49 109.6(3) . . ?
N5 C48 C47 120.5(3) . . ?
C49 C48 C47 129.8(3) . . ?
C50 C49 C48 105.2(3) . . ?
C50 C49 H49 127.4 . . ?
C48 C49 H49 127.4 . . ?
N6 C50 C49 109.4(3) . . ?
N6 C50 C51 121.6(3) . . ?
C49 C50 C51 129.0(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N8 C53 C54 109.5(3) . . ?
N8 C53 C52 121.5(3) . . ?
C54 C53 C52 129.0(3) . . ?
C55 C54 C53 105.7(3) . . ?
C55 C54 H54 127.1 . . ?
C53 C54 H54 127.1 . . ?
N7 C55 C54 108.8(3) . . ?
N7 C55 C56 120.4(3) . . ?
C54 C55 C56 130.8(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O7 C57 C58 104.2(3) . . ?
O7 C57 H57A 110.9 . . ?
C58 C57 H57A 110.9 . . ?
O7 C57 H57B 110.9 . . ?
C58 C57 H57B 110.9 . . ?
H57A C57 H57B 108.9 . . ?
C57 C58 C59 102.6(3) . . ?
C57 C58 H58A 111.3 . . ?
C59 C58 H58A 111.3 . . ?
C57 C58 H58B 111.3 . . ?
C59 C58 H58B 111.3 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 105.1(3) . . ?
C60 C59 H59A 110.7 . . ?
C58 C59 H59A 110.7 . . ?
C60 C59 H59B 110.7 . . ?
C58 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
O7 C60 C59 106.6(3) . . ?
O7 C60 H60A 110.4 . . ?
C59 C60 H60A 110.4 . . ?
O7 C60 H60B 110.4 . . ?
C59 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
O8 C61 C62 107.5(3) . . ?
O8 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
O8 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C61 C62 C63 103.9(3) . . ?
C61 C62 H62E 111.0 . . ?
C63 C62 H62E 111.0 . . ?
C61 C62 H62F 111.0 . . ?
C63 C62 H62F 111.0 . . ?
H62E C62 H62F 109.0 . . ?
C64 C63 C62 102.7(3) . . ?
C64 C63 H63A 111.2 . . ?
C62 C63 H63A 111.2 . . ?
C64 C63 H63B 111.2 . . ?
C62 C63 H63B 111.2 . . ?
H63A C63 H63B 109.1 . . ?
O8 C64 C63 106.7(3) . . ?
O8 C64 H64C 110.4 . . ?
C63 C64 H64C 110.4 . . ?
O8 C64 H64D 110.4 . . ?
C63 C64 H64D 110.4 . . ?
H64C C64 H64D 108.6 . . ?
O9 C65 C66 105.7(3) . . ?
O9 C65 H65A 110.6 . . ?
C66 C65 H65A 110.6 . . ?
O9 C65 H65B 110.6 . . ?
C66 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?
C65 C66 C67 103.8(3) . . ?
C65 C66 H66A 111.0 . . ?
C67 C66 H66A 111.0 . . ?
C65 C66 H66B 111.0 . . ?
C67 C66 H66B 111.0 . . ?
H66A C66 H66B 109.0 . . ?
C68 C67 C66 103.7(3) . . ?
C68 C67 H67A 111.0 . . ?
C66 C67 H67A 111.0 . . ?
C68 C67 H67B 111.0 . . ?
C66 C67 H67B 111.0 . . ?
H67A C67 H67B 109.0 . . ?
O9 C68 C67 104.9(3) . . ?
O9 C68 H68A 110.8 . . ?
C67 C68 H68A 110.8 . . ?
O9 C68 H68B 110.8 . . ?
C67 C68 H68B 110.8 . . ?
H68A C68 H68B 108.8 . . ?
O2 Ce1 O1 73.12(7) 2_776 . ?
O2 Ce1 N2 120.36(8) 2_776 . ?
O1 Ce1 N2 124.21(8) . . ?
O2 Ce1 N3 125.42(8) 2_776 . ?
O1 Ce1 N3 117.94(8) . . ?
N2 Ce1 N3 97.57(9) . . ?
O2 Ce1 N4 101.66(8) 2_776 . ?
O1 Ce1 N4 91.91(8) . . ?
N2 Ce1 N4 129.75(9) . . ?
N3 Ce1 N4 32.31(8) . . ?
O2 Ce1 N1 93.79(8) 2_776 . ?
O1 Ce1 N1 101.18(8) . . ?
N2 Ce1 N1 32.41(8) . . ?
N3 Ce1 N1 129.96(9) . . ?
N4 Ce1 N1 162.15(9) . . ?
O2 Ce1 O3 145.09(7) 2_776 . ?
O1 Ce1 O3 72.15(7) . . ?
N2 Ce1 O3 77.78(8) . . ?
N3 Ce1 O3 75.42(8) . . ?
N4 Ce1 O3 82.96(8) . . ?
N1 Ce1 O3 89.49(8) . . ?
O2 Ce1 O4 74.94(7) 2_776 . ?
O1 Ce1 O4 147.73(7) . . ?
N2 Ce1 O4 76.79(8) . . ?
N3 Ce1 O4 77.87(8) . . ?
N4 Ce1 O4 90.10(8) . . ?
N1 Ce1 O4 85.29(8) . . ?
O3 Ce1 O4 139.96(7) . . ?
O5 Ce2 O6 71.45(7) . 2_666 ?
O5 Ce2 N7 130.26(8) . . ?
O6 Ce2 N7 117.73(8) 2_666 . ?
O5 Ce2 N6 115.05(8) . . ?
O6 Ce2 N6 128.00(8) 2_666 . ?
N7 Ce2 N6 97.01(9) . . ?
O5 Ce2 N5 96.98(8) . . ?
O6 Ce2 N5 97.86(8) 2_666 . ?
N7 Ce2 N5 126.61(9) . . ?
N6 Ce2 N5 32.34(8) . . ?
O5 Ce2 N8 101.76(8) . . ?
O6 Ce2 N8 96.95(8) 2_666 . ?
N7 Ce2 N8 32.44(8) . . ?
N6 Ce2 N8 128.11(9) . . ?
N5 Ce2 N8 159.04(9) . . ?
O5 Ce2 O8 73.07(7) . . ?
O6 Ce2 O8 143.13(7) 2_666 . ?
N7 Ce2 O8 79.03(8) . . ?
N6 Ce2 O8 76.86(8) . . ?
N5 Ce2 O8 96.03(8) . . ?
N8 Ce2 O8 80.69(8) . . ?
O5 Ce2 O7 141.65(7) . . ?
O6 Ce2 O7 71.73(7) 2_666 . ?
N7 Ce2 O7 77.52(7) . . ?
N6 Ce2 O7 80.47(7) . . ?
N5 Ce2 O7 77.81(7) . . ?
N8 Ce2 O7 92.92(7) . . ?
O8 Ce2 O7 144.88(7) . . ?
C16 N1 N2 107.6(3) . . ?
C16 N1 Ce1 177.7(2) . . ?
N2 N1 Ce1 71.87(15) . . ?
C18 N2 N1 108.2(3) . . ?
C18 N2 Ce1 175.5(2) . . ?
N1 N2 Ce1 75.72(16) . . ?
C21 N3 N4 108.4(3) . . ?
C21 N3 Ce1 167.5(2) . . ?
N4 N3 Ce1 75.28(15) . . ?
C23 N4 N3 107.8(2) . . ?
C23 N4 Ce1 168.7(2) . . ?
N3 N4 Ce1 72.41(14) . . ?
C48 N5 N6 107.5(3) . . ?
C48 N5 Ce2 179.0(2) . . ?
N6 N5 Ce2 73.46(16) . . ?
C50 N6 N5 108.2(3) . . ?
C50 N6 Ce2 177.5(2) . . ?
N5 N6 Ce2 74.20(16) . . ?
C55 N7 N8 108.5(3) . . ?
C55 N7 Ce2 175.9(2) . . ?
N8 N7 Ce2 75.52(16) . . ?
C53 N8 N7 107.5(3) . . ?
C53 N8 Ce2 178.5(2) . . ?
N7 N8 Ce2 72.04(15) . . ?
C1 O1 Ce1 148.09(19) . . ?
C8 O2 Ce1 147.45(19) . 2_776 ?
C28 O3 C25 108.9(2) . . ?
C28 O3 Ce1 123.36(19) . . ?
C25 O3 Ce1 118.44(18) . . ?
C32 O4 C29 106.4(2) . . ?
C32 O4 Ce1 119.7(2) . . ?
C29 O4 Ce1 122.34(19) . . ?
C33 O5 Ce2 148.37(18) . . ?
C40 O6 Ce2 148.29(17) . 2_666 ?
C57 O7 C60 108.1(2) . . ?
C57 O7 Ce2 127.28(17) . . ?
C60 O7 Ce2 118.37(17) . . ?
C64 O8 C61 109.4(3) . . ?
C64 O8 Ce2 130.7(2) . . ?
C61 O8 Ce2 119.55(19) . . ?
C65 O9 C68 104.5(3) . . ?

_refine_diff_density_max         2.185
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.149


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[Ce(tBu2pz)4(thf)]2(Me4hq)_Ce(tBu2pz)3(duro)
_database_code_depnum_ccdc_archive 'CCDC 2022463'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H142 Ce2 N12 O4'
_chemical_formula_weight         1664.33

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7195(4)
_cell_length_b                   18.0849(7)
_cell_length_c                   21.3488(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.3481(15)
_cell_angle_gamma                90
_cell_volume                     4505.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6462
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      22.864
_cell_measurement_theta_min      2.252

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1756
_exptl_transmission_factor_min   0.4410
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.049
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51394
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.478
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8250
_reflns_number_gt                6408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0061P)²+5.0022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8250
_refine_ls_number_parameters     520
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.0450(3) 0.94696(19) 0.46291(16) 0.0134(8) Uani 1 1 d . . . . .
C2 C -0.0747(3) 0.95657(19) 0.45953(17) 0.0147(8) Uani 1 1 d . . . . .
C3 C -0.1203(3) 1.00913(19) 0.49770(16) 0.0136(8) Uani 1 1 d . . . . .
C4 C 0.0968(3) 0.7039(2) 0.53379(16) 0.0178(8) Uani 1 1 d . . . . .
C5 C 0.1263(3) 0.6299(2) 0.53122(17) 0.0196(9) Uani 1 1 d . . . . .
H5 H 0.120919 0.594259 0.563480 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1654(3) 0.6176(2) 0.47271(17) 0.0187(9) Uani 1 1 d . . . . .
C7 C -0.1297(3) 0.7455(2) 0.30646(17) 0.0174(9) Uani 1 1 d . . . . .
C8 C -0.1626(3) 0.7952(2) 0.25897(18) 0.0226(9) Uani 1 1 d . . . . .
H8 H -0.233527 0.796020 0.233530 0.027 Uiso 1 1 calc R U . . .
C9 C -0.0714(3) 0.8439(2) 0.25571(17) 0.0179(9) Uani 1 1 d . . . . .
C10 C 0.4333(3) 0.89400(19) 0.37014(16) 0.0151(8) Uani 1 1 d . . . . .
C11 C 0.5141(3) 0.8669(2) 0.41647(17) 0.0193(9) Uani 1 1 d . . . . .
H11 H 0.592452 0.880765 0.423340 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4573(3) 0.81586(18) 0.45046(16) 0.0141(8) Uani 1 1 d . . . . .
C13 C -0.1516(3) 0.9091(2) 0.41550(18) 0.0224(9) Uani 1 1 d . . . . .
H13A H -0.105909 0.884776 0.385339 0.034 Uiso 1 1 calc R U . . .
H13B H -0.210253 0.940189 0.392776 0.034 Uiso 1 1 calc R U . . .
H13C H -0.188781 0.871617 0.439778 0.034 Uiso 1 1 calc R U . . .
C14 C -0.2474(3) 1.0201(2) 0.49766(18) 0.0204(9) Uani 1 1 d . . . . .
H14A H -0.264666 1.039385 0.538630 0.031 Uiso 1 1 calc R U . . .
H14B H -0.286610 0.972673 0.489741 0.031 Uiso 1 1 calc R U . . .
H14C H -0.273889 1.055353 0.464599 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0483(3) 0.7490(2) 0.58448(17) 0.0184(9) Uani 1 1 d . . . . .
C16 C 0.1314(3) 0.8113(2) 0.60656(18) 0.0272(10) Uani 1 1 d . . . . .
H16A H 0.203834 0.789957 0.624784 0.041 Uiso 1 1 calc R U . . .
H16B H 0.097620 0.841238 0.638373 0.041 Uiso 1 1 calc R U . . .
H16C H 0.145649 0.842596 0.570626 0.041 Uiso 1 1 calc R U . . .
C17 C -0.0653(3) 0.7829(2) 0.55787(18) 0.0309(11) Uani 1 1 d . . . . .
H17A H -0.052882 0.813048 0.520940 0.046 Uiso 1 1 calc R U . . .
H17B H -0.095723 0.814147 0.589952 0.046 Uiso 1 1 calc R U . . .
H17C H -0.120138 0.743450 0.545639 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0282(3) 0.6992(2) 0.64017(17) 0.0261(9) Uani 1 1 d . . . . .
H18A H -0.027101 0.660471 0.626390 0.039 Uiso 1 1 calc R U . . .
H18B H -0.002050 0.728751 0.673347 0.039 Uiso 1 1 calc R U . . .
H18C H 0.100760 0.676321 0.656493 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0582(4) 0.9112(2) 0.2153(2) 0.0300(11) Uani 1 1 d . . . . .
C24 C 0.0475(4) 0.9023(3) 0.1790(2) 0.0447(13) Uani 1 1 d . . . . .
H24A H 0.116220 0.899130 0.208806 0.067 Uiso 1 1 calc R U . . .
H24B H 0.053851 0.945047 0.151354 0.067 Uiso 1 1 calc R U . . .
H24C H 0.040128 0.857076 0.153722 0.067 Uiso 1 1 calc R U . . .
C25 C -0.0455(5) 0.9799(2) 0.2575(2) 0.0523(15) Uani 1 1 d . . . . .
H25A H -0.115251 0.986494 0.278915 0.078 Uiso 1 1 calc R U . . .
H25B H -0.033641 1.023548 0.231668 0.078 Uiso 1 1 calc R U . . .
H25C H 0.020327 0.973605 0.288828 0.078 Uiso 1 1 calc R U . . .
C26 C -0.1641(4) 0.9195(2) 0.1682(2) 0.0393(12) Uani 1 1 d . . . . .
H26A H -0.172728 0.875317 0.141700 0.059 Uiso 1 1 calc R U . . .
H26B H -0.155055 0.963064 0.141793 0.059 Uiso 1 1 calc R U . . .
H26C H -0.232248 0.925603 0.191060 0.059 Uiso 1 1 calc R U . . .
C27 C -0.1929(3) 0.6797(2) 0.33017(18) 0.0218(9) Uani 1 1 d . . . . .
C28 C -0.1656(4) 0.6712(2) 0.4007(2) 0.0361(12) Uani 1 1 d . . . . .
H28A H -0.083378 0.662119 0.410160 0.054 Uiso 1 1 calc R U . . .
H28B H -0.208953 0.629428 0.415632 0.054 Uiso 1 1 calc R U . . .
H28C H -0.186918 0.716559 0.421886 0.054 Uiso 1 1 calc R U . . .
C29 C -0.1558(4) 0.6107(2) 0.2960(2) 0.0540(15) Uani 1 1 d . . . . .
H29A H -0.174945 0.616589 0.250634 0.081 Uiso 1 1 calc R U . . .
H29B H -0.195895 0.567382 0.310804 0.081 Uiso 1 1 calc R U . . .
H29C H -0.072941 0.603793 0.304776 0.081 Uiso 1 1 calc R U . . .
C30 C -0.3217(4) 0.6900(3) 0.3156(2) 0.0419(12) Uani 1 1 d . . . . .
H30A H -0.346067 0.734775 0.336489 0.063 Uiso 1 1 calc R U . . .
H30B H -0.361831 0.647048 0.330974 0.063 Uiso 1 1 calc R U . . .
H30C H -0.339911 0.694676 0.270065 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4487(3) 0.9522(2) 0.32060(17) 0.0182(9) Uani 1 1 d . . . . .
C32 C 0.3385(4) 0.9624(2) 0.2784(2) 0.0393(12) Uani 1 1 d . . . . .
H32A H 0.316845 0.915504 0.257666 0.059 Uiso 1 1 calc R U . . .
H32B H 0.349936 1.000044 0.246580 0.059 Uiso 1 1 calc R U . . .
H32C H 0.277488 0.978376 0.303818 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4833(4) 1.0249(2) 0.3533(2) 0.0309(11) Uani 1 1 d . . . . .
H33A H 0.425630 1.038687 0.381634 0.046 Uiso 1 1 calc R U . . .
H33B H 0.488466 1.063715 0.321681 0.046 Uiso 1 1 calc R U . . .
H33C H 0.557854 1.018944 0.377600 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5444(4) 0.9278(2) 0.2810(2) 0.0353(11) Uani 1 1 d . . . . .
H34A H 0.616188 0.922752 0.308126 0.053 Uiso 1 1 calc R U . . .
H34B H 0.554020 0.964840 0.248434 0.053 Uiso 1 1 calc R U . . .
H34C H 0.524251 0.880105 0.261125 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4991(3) 0.7685(2) 0.50677(17) 0.0175(9) Uani 1 1 d . . . . .
C36 C 0.6223(3) 0.7884(2) 0.5288(2) 0.0354(11) Uani 1 1 d . . . . .
H36A H 0.670500 0.781563 0.494151 0.053 Uiso 1 1 calc R U . . .
H36B H 0.649897 0.756395 0.564075 0.053 Uiso 1 1 calc R U . . .
H36C H 0.626034 0.840162 0.542515 0.053 Uiso 1 1 calc R U . . .
C37 C 0.4927(4) 0.6870(2) 0.4876(2) 0.0355(11) Uani 1 1 d . . . . .
H37A H 0.412825 0.673538 0.475206 0.053 Uiso 1 1 calc R U . . .
H37B H 0.522778 0.656303 0.523193 0.053 Uiso 1 1 calc R U . . .
H37C H 0.538564 0.679002 0.452063 0.053 Uiso 1 1 calc R U . . .
C38 C 0.4226(4) 0.7819(2) 0.55952(18) 0.0306(11) Uani 1 1 d . . . . .
H38A H 0.424425 0.834426 0.570701 0.046 Uiso 1 1 calc R U . . .
H38B H 0.450315 0.752416 0.596369 0.046 Uiso 1 1 calc R U . . .
H38C H 0.343794 0.767339 0.545424 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3546(3) 0.7166(2) 0.29398(18) 0.0216(9) Uani 1 1 d . . . . .
H39A H 0.392066 0.699302 0.334818 0.026 Uiso 1 1 calc R U . . .
H39B H 0.393384 0.762229 0.281505 0.026 Uiso 1 1 calc R U . . .
C40 C 0.3585(3) 0.6572(2) 0.24396(18) 0.0234(10) Uani 1 1 d . . . . .
H40A H 0.430017 0.660291 0.222777 0.028 Uiso 1 1 calc R U . . .
H40B H 0.351905 0.607174 0.262029 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2548(3) 0.6761(2) 0.19932(18) 0.0257(10) Uani 1 1 d . . . . .
H41A H 0.229368 0.633081 0.172937 0.031 Uiso 1 1 calc R U . . .
H41B H 0.270729 0.718147 0.171746 0.031 Uiso 1 1 calc R U . . .
C42 C 0.1664(3) 0.6967(2) 0.24409(16) 0.0215(9) Uani 1 1 d . . . . .
H42A H 0.110147 0.732338 0.224184 0.026 Uiso 1 1 calc R U . . .
H42B H 0.125069 0.652236 0.256914 0.026 Uiso 1 1 calc R U . . .
Ce1 Ce 0.15277(2) 0.79940(2) 0.38728(2) 0.01231(7) Uani 1 1 d . . . . .
N1 N 0.1178(3) 0.73533(16) 0.47872(13) 0.0157(7) Uani 1 1 d . . . . .
N2 N 0.1594(3) 0.68208(15) 0.44081(14) 0.0187(8) Uani 1 1 d . . . . .
N3 N -0.0224(3) 0.76251(16) 0.33082(14) 0.0158(7) Uani 1 1 d . . . . .
N4 N 0.0138(3) 0.82412(15) 0.29941(14) 0.0167(7) Uani 1 1 d . . . . .
N5 N 0.3325(2) 0.86029(16) 0.37518(13) 0.0133(7) Uani 1 1 d . . . . .
N6 N 0.3477(3) 0.81146(15) 0.42525(13) 0.0150(7) Uani 1 1 d . . . . .
O1 O 0.0898(2) 0.89345(13) 0.42800(11) 0.0174(6) Uani 1 1 d . . . . .
O2 O 0.2330(2) 0.72999(13) 0.29815(11) 0.0184(6) Uani 1 1 d . . . . .
C19 C 0.2020(19) 0.5451(10) 0.4424(10) 0.0267(17) Uani 0.807(10) 1 d . U P A 1
C20 C 0.1067(6) 0.4931(4) 0.4330(4) 0.047(2) Uani 0.807(10) 1 d . U P A 1
H20A H 0.076205 0.483227 0.473354 0.071 Uiso 0.807(10) 1 calc R U P A 1
H20B H 0.133686 0.446776 0.415643 0.071 Uiso 0.807(10) 1 calc R U P A 1
H20C H 0.046273 0.514374 0.403592 0.071 Uiso 0.807(10) 1 calc R U P A 1
C21 C 0.2987(6) 0.5097(3) 0.4901(3) 0.0338(16) Uani 0.807(10) 1 d . U P A 1
H21A H 0.363545 0.543997 0.496542 0.051 Uiso 0.807(10) 1 calc R U P A 1
H21B H 0.324661 0.463108 0.472822 0.051 Uiso 0.807(10) 1 calc R U P A 1
H21C H 0.267743 0.500247 0.530421 0.051 Uiso 0.807(10) 1 calc R U P A 1
C22 C 0.2596(9) 0.5634(5) 0.3822(4) 0.0255(16) Uani 0.807(10) 1 d . U P A 1
H22A H 0.205413 0.590174 0.352674 0.038 Uiso 0.807(10) 1 calc R U P A 1
H22B H 0.282600 0.517365 0.362556 0.038 Uiso 0.807(10) 1 calc R U P A 1
H22C H 0.327435 0.594119 0.392978 0.038 Uiso 0.807(10) 1 calc R U P A 1
C19A C 0.207(9) 0.553(5) 0.448(5) 0.031(3) Uani 0.193(10) 1 d . U P A 2
C20A C 0.073(2) 0.5200(15) 0.4005(14) 0.034(4) Uani 0.193(10) 1 d . U P A 2
H20D H 0.051088 0.555688 0.366984 0.051 Uiso 0.193(10) 1 calc R U P A 2
H20E H 0.010874 0.515732 0.428096 0.051 Uiso 0.193(10) 1 calc R U P A 2
H20F H 0.086814 0.471672 0.381948 0.051 Uiso 0.193(10) 1 calc R U P A 2
C21A C 0.221(3) 0.4877(13) 0.4893(12) 0.040(4) Uani 0.193(10) 1 d . U P A 2
H21D H 0.264899 0.449594 0.469413 0.060 Uiso 0.193(10) 1 calc R U P A 2
H21E H 0.145484 0.468133 0.496660 0.060 Uiso 0.193(10) 1 calc R U P A 2
H21F H 0.262077 0.502318 0.529452 0.060 Uiso 0.193(10) 1 calc R U P A 2
C22A C 0.267(4) 0.552(3) 0.3982(18) 0.032(5) Uani 0.193(10) 1 d . U P A 2
H22D H 0.348258 0.546634 0.412174 0.049 Uiso 0.193(10) 1 calc R U P A 2
H22E H 0.254049 0.598275 0.374886 0.049 Uiso 0.193(10) 1 calc R U P A 2
H22F H 0.241845 0.510226 0.370879 0.049 Uiso 0.193(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.357(4) . ?
C1 C3 1.406(5) 3_576 ?
C1 C2 1.409(5) . ?
C2 C3 1.391(5) . ?
C2 C13 1.508(5) . ?
C3 C14 1.503(5) . ?
C4 N1 1.349(4) . ?
C4 C5 1.384(5) . ?
C4 C15 1.508(5) . ?
C5 C6 1.388(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.348(4) . ?
C6 C19A 1.40(10) . ?
C6 C19 1.541(19) . ?
C7 N3 1.351(4) . ?
C7 C8 1.383(5) . ?
C7 C27 1.513(5) . ?
C8 C9 1.392(5) . ?
C8 H8 0.9500 . ?
C9 N4 1.349(5) . ?
C9 C23 1.507(5) . ?
C10 N5 1.343(4) . ?
C10 C11 1.393(5) . ?
C10 C31 1.514(5) . ?
C11 C12 1.383(5) . ?
C11 H11 0.9500 . ?
C12 N6 1.348(4) . ?
C12 C35 1.520(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.527(5) . ?
C15 C17 1.527(5) . ?
C15 C16 1.535(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C23 C24 1.529(6) . ?
C23 C26 1.530(6) . ?
C23 C25 1.533(6) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.518(5) . ?
C27 C30 1.523(6) . ?
C27 C29 1.529(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.515(5) . ?
C31 C33 1.526(5) . ?
C31 C34 1.531(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.520(5) . ?
C35 C38 1.523(5) . ?
C35 C37 1.529(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O2 1.456(4) . ?
C39 C40 1.519(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.512(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.520(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 O2 1.462(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Ce1 O1 2.076(2) . ?
Ce1 N1 2.339(3) . ?
Ce1 N6 2.362(3) . ?
Ce1 N3 2.377(3) . ?
Ce1 N2 2.408(3) . ?
Ce1 N4 2.409(3) . ?
Ce1 N5 2.412(3) . ?
Ce1 O2 2.533(2) . ?
N1 N2 1.376(4) . ?
N3 N4 1.387(4) . ?
N5 N6 1.385(4) . ?
C19 C20 1.459(18) . ?
C19 C22 1.54(2) . ?
C19 C21 1.59(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19A C22A 1.32(10) . ?
C19A C21A 1.47(11) . ?
C19A C20A 1.88(9) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?

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 118.5(3) . 3_576 ?
O1 C1 C2 119.6(3) . . ?
C3 C1 C2 121.8(3) 3_576 . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C13 120.9(3) . . ?
C1 C2 C13 119.8(3) . . ?
C2 C3 C1 118.9(3) . 3_576 ?
C2 C3 C14 121.6(3) . . ?
C1 C3 C14 119.5(3) 3_576 . ?
N1 C4 C5 107.8(3) . . ?
N1 C4 C15 120.6(3) . . ?
C5 C4 C15 131.6(3) . . ?
C4 C5 C6 107.2(3) . . ?
C4 C5 H5 126.4 . . ?
C6 C5 H5 126.4 . . ?
N2 C6 C5 108.1(3) . . ?
N2 C6 C19A 123(4) . . ?
C5 C6 C19A 129(4) . . ?
N2 C6 C19 121.8(9) . . ?
C5 C6 C19 130.0(9) . . ?
N3 C7 C8 108.7(3) . . ?
N3 C7 C27 121.1(3) . . ?
C8 C7 C27 130.2(4) . . ?
C7 C8 C9 106.6(3) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
N4 C9 C8 108.6(3) . . ?
N4 C9 C23 120.1(3) . . ?
C8 C9 C23 131.3(4) . . ?
N5 C10 C11 109.2(3) . . ?
N5 C10 C31 122.3(3) . . ?
C11 C10 C31 128.5(3) . . ?
C12 C11 C10 106.2(3) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
N6 C12 C11 108.5(3) . . ?
N6 C12 C35 120.5(3) . . ?
C11 C12 C35 131.0(3) . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 C18 109.6(3) . . ?
C4 C15 C17 108.9(3) . . ?
C18 C15 C17 109.5(3) . . ?
C4 C15 C16 110.3(3) . . ?
C18 C15 C16 109.5(3) . . ?
C17 C15 C16 108.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C23 C24 109.6(3) . . ?
C9 C23 C26 109.6(3) . . ?
C24 C23 C26 108.9(4) . . ?
C9 C23 C25 109.1(3) . . ?
C24 C23 C25 110.1(4) . . ?
C26 C23 C25 109.5(4) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C27 C28 110.3(3) . . ?
C7 C27 C30 110.0(3) . . ?
C28 C27 C30 109.1(3) . . ?
C7 C27 C29 108.2(3) . . ?
C28 C27 C29 110.3(4) . . ?
C30 C27 C29 108.8(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C31 C32 110.5(3) . . ?
C10 C31 C33 108.8(3) . . ?
C32 C31 C33 110.0(3) . . ?
C10 C31 C34 109.1(3) . . ?
C32 C31 C34 109.6(3) . . ?
C33 C31 C34 108.9(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 C35 C36 109.7(3) . . ?
C12 C35 C38 109.1(3) . . ?
C36 C35 C38 109.9(3) . . ?
C12 C35 C37 109.1(3) . . ?
C36 C35 C37 109.4(3) . . ?
C38 C35 C37 109.5(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C39 C40 104.7(3) . . ?
O2 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
O2 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C41 C40 C39 102.0(3) . . ?
C41 C40 H40A 111.4 . . ?
C39 C40 H40A 111.4 . . ?
C41 C40 H40B 111.4 . . ?
C39 C40 H40B 111.4 . . ?
H40A C40 H40B 109.2 . . ?
C40 C41 C42 102.3(3) . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
O2 C42 C41 104.6(3) . . ?
O2 C42 H42A 110.8 . . ?
C41 C42 H42A 110.8 . . ?
O2 C42 H42B 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
O1 Ce1 N1 87.68(10) . . ?
O1 Ce1 N6 98.66(9) . . ?
N1 Ce1 N6 89.92(10) . . ?
O1 Ce1 N3 96.81(10) . . ?
N1 Ce1 N3 94.23(10) . . ?
N6 Ce1 N3 164.13(9) . . ?
O1 Ce1 N2 121.34(10) . . ?
N1 Ce1 N2 33.67(9) . . ?
N6 Ce1 N2 86.05(10) . . ?
N3 Ce1 N2 88.94(10) . . ?
O1 Ce1 N4 86.18(9) . . ?
N1 Ce1 N4 125.69(10) . . ?
N6 Ce1 N4 144.33(10) . . ?
N3 Ce1 N4 33.69(9) . . ?
N2 Ce1 N4 121.52(10) . . ?
O1 Ce1 N5 91.07(9) . . ?
N1 Ce1 N5 122.57(10) . . ?
N6 Ce1 N5 33.71(9) . . ?
N3 Ce1 N5 142.69(10) . . ?
N2 Ce1 N5 117.59(10) . . ?
N4 Ce1 N5 111.46(10) . . ?
O1 Ce1 O2 153.10(9) . . ?
N1 Ce1 O2 119.19(9) . . ?
N6 Ce1 O2 83.60(9) . . ?
N3 Ce1 O2 81.01(9) . . ?
N2 Ce1 O2 85.52(9) . . ?
N4 Ce1 O2 77.20(9) . . ?
N5 Ce1 O2 75.91(8) . . ?
C4 N1 N2 108.7(3) . . ?
C4 N1 Ce1 175.2(3) . . ?
N2 N1 Ce1 75.91(17) . . ?
C6 N2 N1 108.2(3) . . ?
C6 N2 Ce1 177.8(3) . . ?
N1 N2 Ce1 70.42(17) . . ?
C7 N3 N4 108.2(3) . . ?
C7 N3 Ce1 171.2(2) . . ?
N4 N3 Ce1 74.40(18) . . ?
C9 N4 N3 107.9(3) . . ?
C9 N4 Ce1 172.1(2) . . ?
N3 N4 Ce1 71.91(18) . . ?
C10 N5 N6 107.5(3) . . ?
C10 N5 Ce1 178.4(2) . . ?
N6 N5 Ce1 71.17(17) . . ?
C12 N6 N5 108.6(3) . . ?
C12 N6 Ce1 176.1(2) . . ?
N5 N6 Ce1 75.12(18) . . ?
C1 O1 Ce1 170.1(2) . . ?
C39 O2 C42 109.7(3) . . ?
C39 O2 Ce1 124.21(19) . . ?
C42 O2 Ce1 126.1(2) . . ?
C20 C19 C6 111.5(15) . . ?
C20 C19 C22 114.3(12) . . ?
C6 C19 C22 109.2(13) . . ?
C20 C19 C21 108.7(13) . . ?
C6 C19 C21 106.5(11) . . ?
C22 C19 C21 106.2(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22A C19A C6 123(8) . . ?
C22A C19A C21A 116(8) . . ?
C6 C19A C21A 118(7) . . ?
C22A C19A C20A 93(5) . . ?
C6 C19A C20A 99(6) . . ?
C21A C19A C20A 97(4) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19A C22A H22D 109.5 . . ?
C19A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C19A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.096


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-ddq_mo_UB231C_0m_b_pl
_database_code_depnum_ccdc_archive 'CCDC 2022467'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H142 Ce2 Cl2 N2 O10 Si6'
_chemical_formula_weight         1691.53

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   18.228(5)
_cell_length_b                   17.588(4)
_cell_length_c                   28.531(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.369(4)
_cell_angle_gamma                90
_cell_volume                     8935(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9013
_cell_measurement_theta_min      2.7385
_cell_measurement_theta_max      30.54

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             3560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.194
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_T_max  0.6876
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114126
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         30.632
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13667
_reflns_number_gt                11596
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+13.8188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13667
_refine_ls_number_parameters     495
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1268
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.07480(13) -0.07282(12) 0.27908(8) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.03585(14) -0.00482(11) 0.26406(9) 0.0165(4) Uani 1 1 d . . . . .
C3 C 0.03690(12) -0.14103(11) 0.26426(8) 0.0146(4) Uani 1 1 d . . . . .
C4 C 0.07532(13) -0.21155(13) 0.27847(9) 0.0192(4) Uani 1 1 d . . . . .
C5 C 0.20772(15) 0.26907(13) 0.36321(9) 0.0237(5) Uani 1 1 d . . . . .
H5 H 0.226973 0.319311 0.377026 0.028 Uiso 1 1 calc R U . . .
C6 C 0.14881(18) 0.2416(2) 0.39006(12) 0.0401(7) Uani 1 1 d . . . . .
H6A H 0.107281 0.278081 0.385551 0.060 Uiso 1 1 calc R U . . .
H6B H 0.171563 0.237097 0.424325 0.060 Uiso 1 1 calc R U . . .
H6C H 0.129725 0.191826 0.377542 0.060 Uiso 1 1 calc R U . . .
C7 C 0.17160(16) 0.28113(15) 0.31011(10) 0.0296(6) Uani 1 1 d . . . . .
H7A H 0.130414 0.317819 0.307227 0.044 Uiso 1 1 calc R U . . .
H7B H 0.151961 0.232627 0.295776 0.044 Uiso 1 1 calc R U . . .
H7C H 0.209326 0.300661 0.293345 0.044 Uiso 1 1 calc R U . . .
C8 C 0.35924(14) 0.23455(13) 0.33591(9) 0.0228(5) Uani 1 1 d . . . . .
H8 H 0.331653 0.236789 0.301638 0.027 Uiso 1 1 calc R U . . .
C9 C 0.38939(17) 0.31488(15) 0.34929(11) 0.0325(6) Uani 1 1 d . . . . .
H9A H 0.420131 0.331291 0.326858 0.049 Uiso 1 1 calc R U . . .
H9B H 0.420109 0.314594 0.381993 0.049 Uiso 1 1 calc R U . . .
H9C H 0.347201 0.350051 0.347554 0.049 Uiso 1 1 calc R U . . .
C10 C 0.42460(17) 0.17834(17) 0.33795(12) 0.0360(6) Uani 1 1 d . . . . .
H10A H 0.455322 0.194655 0.315487 0.054 Uiso 1 1 calc R U . . .
H10B H 0.404486 0.127430 0.329082 0.054 Uiso 1 1 calc R U . . .
H10C H 0.455581 0.177159 0.370567 0.054 Uiso 1 1 calc R U . . .
C15 C 0.37922(17) -0.19472(17) 0.32011(11) 0.0328(6) Uani 1 1 d . . . . .
H15 H 0.375677 -0.166669 0.289221 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4384(3) -0.2564(3) 0.32104(17) 0.0739(15) Uani 1 1 d . . . . .
H16A H 0.423481 -0.289139 0.292785 0.111 Uiso 1 1 calc R U . . .
H16B H 0.442656 -0.287059 0.350194 0.111 Uiso 1 1 calc R U . . .
H16C H 0.486907 -0.232739 0.320720 0.111 Uiso 1 1 calc R U . . .
C17 C 0.3013(2) -0.2295(2) 0.31803(13) 0.0468(8) Uani 1 1 d . . . . .
H17A H 0.287271 -0.261254 0.289255 0.070 Uiso 1 1 calc R U . . .
H17B H 0.264337 -0.188783 0.316866 0.070 Uiso 1 1 calc R U . . .
H17C H 0.302700 -0.260827 0.346624 0.070 Uiso 1 1 calc R U . . .
C18 C 0.49257(16) -0.07085(16) 0.36375(11) 0.0311(6) Uani 1 1 d . . . . .
H18 H 0.533563 -0.109706 0.368718 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4852(2) -0.0386(2) 0.31293(13) 0.0479(8) Uani 1 1 d . . . . .
H19A H 0.532040 -0.012978 0.310580 0.072 Uiso 1 1 calc R U . . .
H19B H 0.443679 -0.002069 0.306254 0.072 Uiso 1 1 calc R U . . .
H19C H 0.475241 -0.080135 0.289542 0.072 Uiso 1 1 calc R U . . .
C20 C 0.5166(3) -0.00855(19) 0.40104(16) 0.0489(10) Uani 1 1 d . . . . .
H20A H 0.559913 0.018722 0.394051 0.073 Uiso 1 1 calc R U . . .
H20B H 0.530388 -0.031407 0.433043 0.073 Uiso 1 1 calc R U . . .
H20C H 0.474950 0.027089 0.399982 0.073 Uiso 1 1 calc R U . . .
C21 C 0.41080(14) -0.16519(14) 0.43056(9) 0.0237(5) Uani 1 1 d . . . . .
H21 H 0.370950 -0.205131 0.427007 0.028 Uiso 1 1 calc R U . . .
C22 C 0.39463(19) -0.10815(17) 0.46764(10) 0.0356(7) Uani 1 1 d . . . . .
H22A H 0.393364 -0.134814 0.497615 0.053 Uiso 1 1 calc R U . . .
H22B H 0.345996 -0.083716 0.455353 0.053 Uiso 1 1 calc R U . . .
H22C H 0.434195 -0.069422 0.473674 0.053 Uiso 1 1 calc R U . . .
C23 C 0.48585(17) -0.20556(17) 0.44797(12) 0.0367(7) Uani 1 1 d . . . . .
H23A H 0.487172 -0.228398 0.479475 0.055 Uiso 1 1 calc R U . . .
H23B H 0.526882 -0.168753 0.450556 0.055 Uiso 1 1 calc R U . . .
H23C H 0.491664 -0.245459 0.425065 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2047(2) -0.0645(2) 0.50866(11) 0.0449(8) Uani 1 1 d . . . . .
H24 H 0.238715 -0.109298 0.509209 0.054 Uiso 1 1 calc R U . . .
C25 C 0.2564(3) 0.0039(3) 0.52468(19) 0.0702(16) Uani 1 1 d . . . . .
H25A H 0.287690 -0.006032 0.556548 0.105 Uiso 1 1 calc R U . . .
H25B H 0.225844 0.049415 0.525986 0.105 Uiso 1 1 calc R U . . .
H25C H 0.288669 0.012104 0.501719 0.105 Uiso 1 1 calc R U . . .
C26 C 0.1566(3) -0.0819(3) 0.54616(12) 0.0630(12) Uani 1 1 d . . . . .
H26A H 0.189743 -0.091357 0.577495 0.095 Uiso 1 1 calc R U . . .
H26B H 0.125631 -0.127012 0.536127 0.095 Uiso 1 1 calc R U . . .
H26C H 0.124060 -0.038368 0.548530 0.095 Uiso 1 1 calc R U . . .
C27 C 0.05656(18) -0.00487(14) 0.44263(11) 0.0274(6) Uani 1 1 d . . . . .
H27 H 0.026902 -0.032964 0.462777 0.033 Uiso 1 1 calc R U . . .
C28 C 0.0703(2) 0.07596(18) 0.46295(14) 0.0426(8) Uani 1 1 d . . . . .
H28A H 0.022679 0.103766 0.457407 0.064 Uiso 1 1 calc R U . . .
H28B H 0.105479 0.102380 0.446932 0.064 Uiso 1 1 calc R U . . .
H28C H 0.091688 0.073304 0.497494 0.064 Uiso 1 1 calc R U . . .
C30 C 0.12552(15) -0.15740(14) 0.42027(10) 0.0269(5) Uani 1 1 d . . . . .
H30 H 0.094769 -0.151118 0.386990 0.032 Uiso 1 1 calc R U . . .
C31 C 0.0093(2) -0.00201(17) 0.39101(14) 0.0377(8) Uani 1 1 d . . . . .
H31A H -0.038152 0.024376 0.390820 0.057 Uiso 1 1 calc R U . . .
H31B H -0.001253 -0.053909 0.378929 0.057 Uiso 1 1 calc R U . . .
H31C H 0.037088 0.025313 0.370439 0.057 Uiso 1 1 calc R U . . .
C32 C 0.07879(18) -0.20551(18) 0.44775(12) 0.0394(7) Uani 1 1 d . . . . .
H32A H 0.064733 -0.253371 0.430581 0.059 Uiso 1 1 calc R U . . .
H32B H 0.033300 -0.177559 0.450306 0.059 Uiso 1 1 calc R U . . .
H32C H 0.108407 -0.216413 0.479966 0.059 Uiso 1 1 calc R U . . .
C33 C 0.19620(19) -0.20108(17) 0.41579(13) 0.0396(7) Uani 1 1 d . . . . .
H33A H 0.181853 -0.249244 0.399056 0.059 Uiso 1 1 calc R U . . .
H33B H 0.226620 -0.211401 0.447861 0.059 Uiso 1 1 calc R U . . .
H33C H 0.225448 -0.170596 0.397572 0.059 Uiso 1 1 calc R U . . .
Ce1 Ce 0.23421(2) 0.00146(2) 0.34736(2) 0.01588(5) Uani 1 1 d . . . . .
Cl1 Cl 0.08217(3) 0.07931(3) 0.28294(2) 0.02286(12) Uani 1 1 d . . . . .
N1 N 0.10575(13) -0.26781(12) 0.28971(9) 0.0300(5) Uani 1 1 d . . . . .
O1 O 0.14336(9) -0.07205(9) 0.30568(6) 0.0197(3) Uani 1 1 d . . . . .
O3 O 0.25802(10) 0.11747(9) 0.35075(7) 0.0235(4) Uani 1 1 d . . . . .
O4 O 0.33372(10) -0.05948(10) 0.36021(6) 0.0227(3) Uani 1 1 d . . . . .
O5 O 0.19551(11) -0.01493(11) 0.41051(7) 0.0260(4) Uani 1 1 d . . . . .
O6 O 0.25307(11) 0.01862(10) 0.26302(7) 0.0247(4) Uani 1 1 d . . . . .
Si1 Si 0.28973(4) 0.20118(3) 0.37156(2) 0.01658(12) Uani 1 1 d . . . . .
Si2 Si 0.40337(4) -0.12125(4) 0.36930(2) 0.02014(13) Uani 1 1 d . . . . .
Si3 Si 0.14723(4) -0.05858(4) 0.44533(3) 0.02457(15) Uani 1 1 d . . . . .
C11 C 0.3200(4) 0.1833(3) 0.43752(19) 0.0200(10) Uani 0.568(7) 1 d . . P A 1
H11 H 0.275534 0.163981 0.449247 0.024 Uiso 0.568(7) 1 calc R U P A 1
C12 C 0.3438(9) 0.2723(5) 0.4635(5) 0.034(2) Uani 0.568(7) 1 d . . P A 1
H12A H 0.358511 0.266817 0.498461 0.051 Uiso 0.568(7) 1 calc R U P A 1
H12B H 0.300465 0.306428 0.455335 0.051 Uiso 0.568(7) 1 calc R U P A 1
H12C H 0.385826 0.293518 0.451359 0.051 Uiso 0.568(7) 1 calc R U P A 1
C13 C 0.3829(3) 0.1239(3) 0.45006(16) 0.0263(11) Uani 0.568(7) 1 d . . P A 1
H13A H 0.386958 0.106618 0.483175 0.040 Uiso 0.568(7) 1 calc R U P A 1
H13B H 0.430646 0.146672 0.446807 0.040 Uiso 0.568(7) 1 calc R U P A 1
H13C H 0.371324 0.080463 0.428205 0.040 Uiso 0.568(7) 1 calc R U P A 1
C34 C 0.2903(5) 0.0807(3) 0.2426(2) 0.0337(14) Uani 0.546(10) 1 d . U P B 1
H34A H 0.345568 0.074754 0.250346 0.040 Uiso 0.546(10) 1 calc R U P B 1
H34B H 0.276985 0.130981 0.254026 0.040 Uiso 0.546(10) 1 calc R U P B 1
C35 C 0.2578(6) 0.0705(4) 0.1884(3) 0.0387(15) Uani 0.546(10) 1 d . U P B 1
H35A H 0.284115 0.101499 0.168127 0.046 Uiso 0.546(10) 1 calc R U P B 1
H35B H 0.202957 0.079519 0.179382 0.046 Uiso 0.546(10) 1 calc R U P B 1
C36 C 0.2789(6) -0.0153(6) 0.1891(4) 0.0353(15) Uani 0.546(10) 1 d . U P B 1
H36A H 0.264743 -0.039612 0.157176 0.042 Uiso 0.546(10) 1 calc R U P B 1
H36B H 0.332515 -0.024964 0.203582 0.042 Uiso 0.546(10) 1 calc R U P B 1
C37 C 0.2260(5) -0.0366(4) 0.2227(3) 0.0359(15) Uani 0.546(10) 1 d . U P B 1
H37A H 0.172608 -0.027933 0.207270 0.043 Uiso 0.546(10) 1 calc R U P B 1
H37B H 0.232962 -0.090004 0.233709 0.043 Uiso 0.546(10) 1 calc R U P B 1
C11A C 0.3456(5) 0.1997(4) 0.4368(3) 0.0214(14) Uani 0.432(7) 1 d . . P A 2
H11A H 0.400040 0.193956 0.436329 0.026 Uiso 0.432(7) 1 calc R U P A 2
C12A C 0.3231(4) 0.1334(3) 0.4648(2) 0.0307(16) Uani 0.432(7) 1 d . . P A 2
H12D H 0.351834 0.135318 0.497999 0.046 Uiso 0.432(7) 1 calc R U P A 2
H12E H 0.333716 0.085494 0.449967 0.046 Uiso 0.432(7) 1 calc R U P A 2
H12F H 0.269348 0.136548 0.464442 0.046 Uiso 0.432(7) 1 calc R U P A 2
C13A C 0.3393(9) 0.2545(6) 0.4664(6) 0.027(2) Uani 0.432(7) 1 d . . P A 2
H13D H 0.363787 0.300315 0.457514 0.041 Uiso 0.432(7) 1 calc R U P A 2
H13E H 0.363316 0.239401 0.499115 0.041 Uiso 0.432(7) 1 calc R U P A 2
H13F H 0.286005 0.265061 0.464696 0.041 Uiso 0.432(7) 1 calc R U P A 2
C34A C 0.2575(5) 0.0892(4) 0.2394(3) 0.0270(14) Uiso 0.454(10) 1 d . U P B 2
H35C H 0.292075 0.124702 0.260277 0.032 Uiso 0.454(10) 1 calc R U P B 2
H35D H 0.207395 0.113268 0.229985 0.032 Uiso 0.454(10) 1 calc R U P B 2
C35A C 0.2895(6) 0.0661(5) 0.1928(3) 0.0338(15) Uani 0.454(10) 1 d . U P B 2
H35E H 0.271690 0.101721 0.165839 0.041 Uiso 0.454(10) 1 calc R U P B 2
H35F H 0.345081 0.064907 0.200132 0.041 Uiso 0.454(10) 1 calc R U P B 2
C36A C 0.2570(8) -0.0121(8) 0.1815(5) 0.0390(19) Uani 0.454(10) 1 d . U P B 2
H36C H 0.287563 -0.042744 0.163715 0.047 Uiso 0.454(10) 1 calc R U P B 2
H36D H 0.204544 -0.009789 0.162873 0.047 Uiso 0.454(10) 1 calc R U P B 2
C37A C 0.2614(6) -0.0449(4) 0.2347(3) 0.0302(15) Uani 0.454(10) 1 d . U P B 2
H37C H 0.220682 -0.082202 0.234771 0.036 Uiso 0.454(10) 1 calc R U P B 2
H37D H 0.310298 -0.070135 0.246983 0.036 Uiso 0.454(10) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.316(3) . ?
C1 C3 1.404(3) . ?
C1 C2 1.410(3) . ?
C2 C2 1.379(5) 2 ?
C2 Cl1 1.731(2) . ?
C3 C3 1.415(4) 2 ?
C3 C4 1.439(3) . ?
C4 N1 1.146(3) . ?
C5 C6 1.525(4) . ?
C5 C7 1.532(4) . ?
C5 Si1 1.888(3) . ?
C5 H5 1.0000 . ?
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 C9 1.534(3) . ?
C8 C10 1.540(4) . ?
C8 Si1 1.881(3) . ?
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 . ?
C15 C16 1.526(5) . ?
C15 C17 1.535(5) . ?
C15 Si2 1.889(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.525(5) . ?
C18 C19 1.536(4) . ?
C18 Si2 1.888(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.527(4) . ?
C21 C22 1.532(4) . ?
C21 Si2 1.889(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.537(6) . ?
C24 C26 1.552(5) . ?
C24 Si3 1.887(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.536(4) . ?
C27 C31 1.540(5) . ?
C27 Si3 1.891(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C33 1.529(4) . ?
C30 C32 1.531(4) . ?
C30 Si3 1.889(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Ce1 O4 2.0710(17) . ?
Ce1 O3 2.0841(17) . ?
Ce1 O5 2.091(2) . ?
Ce1 O1 2.2325(16) . ?
Ce1 O6 2.521(2) . ?
Ce1 Cl1 3.2788(8) . ?
O3 Si1 1.6452(17) . ?
O4 Si2 1.6488(18) . ?
O5 Si3 1.651(2) . ?
O6 C37A 1.406(7) . ?
O6 C34A 1.423(7) . ?
O6 C34 1.471(6) . ?
O6 C37 1.505(7) . ?
Si1 C11 1.871(5) . ?
Si1 C11A 1.921(7) . ?
C11 C13 1.537(7) . ?
C11 C12 1.746(11) . ?
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 . ?
C34 C35 1.543(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.557(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.545(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C11A C13A 1.302(16) . ?
C11A C12A 1.519(10) . ?
C11A H11A 1.0000 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C34A C35A 1.615(12) . ?
C34A H35C 0.9900 . ?
C34A H35D 0.9900 . ?
C35A C36A 1.505(19) . ?
C35A H35E 0.9900 . ?
C35A H35F 0.9900 . ?
C36A C37A 1.611(18) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?

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 121.87(19) . . ?
O1 C1 C2 121.4(2) . . ?
C3 C1 C2 116.8(2) . . ?
C2 C2 C1 121.97(13) 2 . ?
C2 C2 Cl1 121.27(8) 2 . ?
C1 C2 Cl1 116.75(18) . . ?
C1 C3 C3 121.27(12) . 2 ?
C1 C3 C4 118.25(19) . . ?
C3 C3 C4 120.48(12) 2 . ?
N1 C4 C3 179.8(3) . . ?
C6 C5 C7 109.9(2) . . ?
C6 C5 Si1 111.07(18) . . ?
C7 C5 Si1 111.92(18) . . ?
C6 C5 H5 107.9 . . ?
C7 C5 H5 107.9 . . ?
Si1 C5 H5 107.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C10 110.4(2) . . ?
C9 C8 Si1 113.57(19) . . ?
C10 C8 Si1 112.63(18) . . ?
C9 C8 H8 106.6 . . ?
C10 C8 H8 106.6 . . ?
Si1 C8 H8 106.6 . . ?
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 . . ?
C16 C15 C17 111.1(3) . . ?
C16 C15 Si2 115.0(2) . . ?
C17 C15 Si2 111.6(2) . . ?
C16 C15 H15 106.1 . . ?
C17 C15 H15 106.1 . . ?
Si2 C15 H15 106.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C19 110.3(3) . . ?
C20 C18 Si2 113.7(3) . . ?
C19 C18 Si2 110.5(2) . . ?
C20 C18 H18 107.3 . . ?
C19 C18 H18 107.3 . . ?
Si2 C18 H18 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 111.8(2) . . ?
C23 C21 Si2 111.90(19) . . ?
C22 C21 Si2 112.63(18) . . ?
C23 C21 H21 106.7 . . ?
C22 C21 H21 106.7 . . ?
Si2 C21 H21 106.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 110.5(3) . . ?
C25 C24 Si3 114.9(3) . . ?
C26 C24 Si3 113.0(3) . . ?
C25 C24 H24 105.9 . . ?
C26 C24 H24 105.9 . . ?
Si3 C24 H24 105.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C31 110.1(3) . . ?
C28 C27 Si3 112.1(2) . . ?
C31 C27 Si3 111.2(2) . . ?
C28 C27 H27 107.8 . . ?
C31 C27 H27 107.8 . . ?
Si3 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C30 C32 109.7(2) . . ?
C33 C30 Si3 112.46(19) . . ?
C32 C30 Si3 114.2(2) . . ?
C33 C30 H30 106.7 . . ?
C32 C30 H30 106.7 . . ?
Si3 C30 H30 106.7 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 Ce1 O3 109.43(7) . . ?
O4 Ce1 O5 102.74(8) . . ?
O3 Ce1 O5 101.55(7) . . ?
O4 Ce1 O1 108.43(7) . . ?
O3 Ce1 O1 135.65(7) . . ?
O5 Ce1 O1 91.75(7) . . ?
O4 Ce1 O6 86.41(7) . . ?
O3 Ce1 O6 81.81(7) . . ?
O5 Ce1 O6 168.33(7) . . ?
O1 Ce1 O6 78.35(6) . . ?
O4 Ce1 Cl1 156.70(5) . . ?
O3 Ce1 Cl1 76.10(5) . . ?
O5 Ce1 Cl1 98.04(6) . . ?
O1 Ce1 Cl1 60.12(4) . . ?
O6 Ce1 Cl1 71.74(5) . . ?
C2 Cl1 Ce1 96.59(8) . . ?
C1 O1 Ce1 144.85(14) . . ?
Si1 O3 Ce1 161.16(12) . . ?
Si2 O4 Ce1 169.95(12) . . ?
Si3 O5 Ce1 154.75(12) . . ?
C37A O6 C34A 113.5(4) . . ?
C34 O6 C37 106.3(4) . . ?
C37A O6 Ce1 120.4(3) . . ?
C34A O6 Ce1 126.1(3) . . ?
C34 O6 Ce1 129.5(2) . . ?
C37 O6 Ce1 124.2(3) . . ?
O3 Si1 C11 102.59(18) . . ?
O3 Si1 C8 108.02(10) . . ?
C11 Si1 C8 120.6(2) . . ?
O3 Si1 C5 108.24(11) . . ?
C11 Si1 C5 106.73(19) . . ?
C8 Si1 C5 109.96(11) . . ?
O3 Si1 C11A 114.2(2) . . ?
C8 Si1 C11A 104.4(3) . . ?
C5 Si1 C11A 111.8(2) . . ?
O4 Si2 C18 108.98(11) . . ?
O4 Si2 C15 106.54(11) . . ?
C18 Si2 C15 109.07(14) . . ?
O4 Si2 C21 108.38(10) . . ?
C18 Si2 C21 112.17(12) . . ?
C15 Si2 C21 111.51(13) . . ?
O5 Si3 C24 110.10(14) . . ?
O5 Si3 C30 107.19(11) . . ?
C24 Si3 C30 109.86(15) . . ?
O5 Si3 C27 108.48(12) . . ?
C24 Si3 C27 111.59(15) . . ?
C30 Si3 C27 109.50(12) . . ?
C13 C11 C12 113.9(7) . . ?
C13 C11 Si1 113.1(4) . . ?
C12 C11 Si1 105.7(5) . . ?
C13 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
Si1 C11 H11 108.0 . . ?
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 . . ?
O6 C34 C35 101.6(5) . . ?
O6 C34 H34A 111.5 . . ?
C35 C34 H34A 111.5 . . ?
O6 C34 H34B 111.5 . . ?
C35 C34 H34B 111.5 . . ?
H34A C34 H34B 109.3 . . ?
C34 C35 C36 93.4(7) . . ?
C34 C35 H35A 113.0 . . ?
C36 C35 H35A 113.0 . . ?
C34 C35 H35B 113.0 . . ?
C36 C35 H35B 113.0 . . ?
H35A C35 H35B 110.4 . . ?
C37 C36 C35 93.3(8) . . ?
C37 C36 H36A 113.1 . . ?
C35 C36 H36A 113.1 . . ?
C37 C36 H36B 113.1 . . ?
C35 C36 H36B 113.1 . . ?
H36A C36 H36B 110.4 . . ?
O6 C37 C36 99.8(6) . . ?
O6 C37 H37A 111.8 . . ?
C36 C37 H37A 111.8 . . ?
O6 C37 H37B 111.8 . . ?
C36 C37 H37B 111.8 . . ?
H37A C37 H37B 109.5 . . ?
C13A C11A C12A 99.0(9) . . ?
C13A C11A Si1 121.0(9) . . ?
C12A C11A Si1 111.9(5) . . ?
C13A C11A H11A 108.0 . . ?
C12A C11A H11A 108.0 . . ?
Si1 C11A H11A 108.0 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
O6 C34A C35A 103.7(5) . . ?
O6 C34A H35C 111.0 . . ?
C35A C34A H35C 111.0 . . ?
O6 C34A H35D 111.0 . . ?
C35A C34A H35D 111.0 . . ?
H35C C34A H35D 109.0 . . ?
C36A C35A C34A 102.2(9) . . ?
C36A C35A H35E 111.3 . . ?
C34A C35A H35E 111.3 . . ?
C36A C35A H35F 111.3 . . ?
C34A C35A H35F 111.3 . . ?
H35E C35A H35F 109.2 . . ?
C35A C36A C37A 100.9(10) . . ?
C35A C36A H36C 111.6 . . ?
C37A C36A H36C 111.6 . . ?
C35A C36A H36D 111.6 . . ?
C37A C36A H36D 111.6 . . ?
H36C C36A H36D 109.4 . . ?
O6 C37A C36A 105.4(7) . . ?
O6 C37A H37C 110.7 . . ?
C36A C37A H37C 110.7 . . ?
O6 C37A H37D 110.7 . . ?
C36A C37A H37D 110.7 . . ?
H37C C37A H37D 108.8 . . ?

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 179.6(3) . . . 2 ?
C3 C1 C2 C2 -0.4(4) . . . 2 ?
O1 C1 C2 Cl1 -0.8(3) . . . . ?
C3 C1 C2 Cl1 179.24(17) . . . . ?
O1 C1 C3 C3 179.9(3) . . . 2 ?
C2 C1 C3 C3 -0.2(4) . . . 2 ?
O1 C1 C3 C4 -0.7(3) . . . . ?
C2 C1 C3 C4 179.3(2) . . . . ?
C2 C2 Cl1 Ce1 177.5(3) 2 . . . ?
C1 C2 Cl1 Ce1 -2.2(2) . . . . ?
C3 C1 O1 Ce1 -172.53(18) . . . . ?
C2 C1 O1 Ce1 7.5(4) . . . . ?
Ce1 O3 Si1 C11 -10.1(4) . . . . ?
Ce1 O3 Si1 C8 118.3(3) . . . . ?
Ce1 O3 Si1 C5 -122.7(3) . . . . ?
Ce1 O3 Si1 C11A 2.6(5) . . . . ?
C9 C8 Si1 O3 175.99(18) . . . . ?
C10 C8 Si1 O3 -57.6(2) . . . . ?
C9 C8 Si1 C11 -66.7(3) . . . . ?
C10 C8 Si1 C11 59.7(3) . . . . ?
C9 C8 Si1 C5 58.1(2) . . . . ?
C10 C8 Si1 C5 -175.49(19) . . . . ?
C9 C8 Si1 C11A -62.1(3) . . . . ?
C10 C8 Si1 C11A 64.4(3) . . . . ?
C6 C5 Si1 O3 59.8(2) . . . . ?
C7 C5 Si1 O3 -63.5(2) . . . . ?
C6 C5 Si1 C11 -50.0(3) . . . . ?
C7 C5 Si1 C11 -173.3(3) . . . . ?
C6 C5 Si1 C8 177.6(2) . . . . ?
C7 C5 Si1 C8 54.3(2) . . . . ?
C6 C5 Si1 C11A -66.9(3) . . . . ?
C7 C5 Si1 C11A 169.8(3) . . . . ?
Ce1 O4 Si2 C18 164.7(6) . . . . ?
Ce1 O4 Si2 C15 47.2(6) . . . . ?
Ce1 O4 Si2 C21 -73.0(6) . . . . ?
C20 C18 Si2 O4 62.6(2) . . . . ?
C19 C18 Si2 O4 -62.1(2) . . . . ?
C20 C18 Si2 C15 178.5(2) . . . . ?
C19 C18 Si2 C15 53.8(3) . . . . ?
C20 C18 Si2 C21 -57.4(3) . . . . ?
C19 C18 Si2 C21 177.9(2) . . . . ?
C16 C15 Si2 O4 178.1(3) . . . . ?
C17 C15 Si2 O4 -54.1(3) . . . . ?
C16 C15 Si2 C18 60.6(3) . . . . ?
C17 C15 Si2 C18 -171.6(2) . . . . ?
C16 C15 Si2 C21 -63.8(3) . . . . ?
C17 C15 Si2 C21 64.0(3) . . . . ?
C23 C21 Si2 O4 -163.93(19) . . . . ?
C22 C21 Si2 O4 -37.0(2) . . . . ?
C23 C21 Si2 C18 -43.6(2) . . . . ?
C22 C21 Si2 C18 83.4(2) . . . . ?
C23 C21 Si2 C15 79.1(2) . . . . ?
C22 C21 Si2 C15 -153.9(2) . . . . ?
Ce1 O5 Si3 C24 138.7(3) . . . . ?
Ce1 O5 Si3 C30 19.3(3) . . . . ?
Ce1 O5 Si3 C27 -98.9(3) . . . . ?
C25 C24 Si3 O5 34.5(3) . . . . ?
C26 C24 Si3 O5 162.6(3) . . . . ?
C25 C24 Si3 C30 152.4(3) . . . . ?
C26 C24 Si3 C30 -79.6(3) . . . . ?
C25 C24 Si3 C27 -86.0(3) . . . . ?
C26 C24 Si3 C27 42.1(3) . . . . ?
C33 C30 Si3 O5 55.7(2) . . . . ?
C32 C30 Si3 O5 -178.5(2) . . . . ?
C33 C30 Si3 C24 -63.9(2) . . . . ?
C32 C30 Si3 C24 61.9(2) . . . . ?
C33 C30 Si3 C27 173.2(2) . . . . ?
C32 C30 Si3 C27 -61.0(2) . . . . ?
C28 C27 Si3 O5 -63.8(2) . . . . ?
C31 C27 Si3 O5 59.9(2) . . . . ?
C28 C27 Si3 C24 57.7(3) . . . . ?
C31 C27 Si3 C24 -178.6(2) . . . . ?
C28 C27 Si3 C30 179.5(2) . . . . ?
C31 C27 Si3 C30 -56.8(2) . . . . ?
O3 Si1 C11 C13 61.9(4) . . . . ?
C8 Si1 C11 C13 -58.2(4) . . . . ?
C5 Si1 C11 C13 175.6(4) . . . . ?
O3 Si1 C11 C12 -172.9(6) . . . . ?
C8 Si1 C11 C12 67.1(6) . . . . ?
C5 Si1 C11 C12 -59.2(6) . . . . ?
C37 O6 C34 C35 19.0(7) . . . . ?
Ce1 O6 C34 C35 -160.7(4) . . . . ?
O6 C34 C35 C36 -51.9(10) . . . . ?
C34 C35 C36 C37 63.8(10) . . . . ?
C34 O6 C37 C36 22.1(7) . . . . ?
Ce1 O6 C37 C36 -158.1(5) . . . . ?
C35 C36 C37 O6 -53.5(9) . . . . ?
C37A O6 C34A C35A -12.5(8) . . . . ?
Ce1 O6 C34A C35A 166.7(5) . . . . ?
O6 C34A C35A C36A 31.9(11) . . . . ?
C34A C35A C36A C37A -36.4(13) . . . . ?
C34A O6 C37A C36A -10.7(9) . . . . ?
Ce1 O6 C37A C36A 170.1(6) . . . . ?
C35A C36A C37A O6 30.7(13) . . . . ?

_refine_diff_density_max         1.663
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.135


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9_mo_UB103_0m_5_pl
_database_code_depnum_ccdc_archive 'CCDC 2022475'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H140 Ce2 O12 Si4'
_chemical_formula_weight         1590.43

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.29(4)
_cell_length_b                   22.03(7)
_cell_length_c                   17.25(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.250(11)
_cell_angle_gamma                90
_cell_volume                     4265(27)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1193
_cell_measurement_theta_min      1.523
_cell_measurement_theta_max      23.166

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.076
_exptl_absorpt_coefficient_mu    1.160
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4750
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   twinabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9414
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.505
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9414
_reflns_number_gt                7413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Disorder'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+11.4454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9414
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.0004(3) 0.41359(16) 0.0493(2) 0.0208(8) Uani 1 1 d . . . . .
O1 O 0.0814(2) 0.38852(12) 0.09908(16) 0.0239(6) Uani 1 1 d . . . . .
C2 C -0.0752(3) 0.46191(17) 0.0741(2) 0.0213(8) Uani 1 1 d . . . . .
O2 O -0.2271(2) 0.50698(12) -0.11469(16) 0.0253(6) Uani 1 1 d . . . . .
C3 C -0.1540(3) 0.49258(17) 0.0192(2) 0.0217(9) Uani 1 1 d . . . . .
O3 O 0.2452(3) 0.42247(13) 0.31397(17) 0.0294(7) Uani 1 1 d . . . . .
C4 C -0.1599(3) 0.47598(17) -0.0624(2) 0.0206(8) Uani 1 1 d . . . . .
O4 O 0.4069(2) 0.33615(13) 0.16714(17) 0.0289(7) Uani 1 1 d . . . . .
C5 C -0.0977(3) 0.42167(17) -0.0854(2) 0.0223(9) Uani 1 1 d . . . . .
O5 O 0.4462(2) 0.47522(12) 0.21369(17) 0.0255(6) Uani 1 1 d . . . . .
C9 C -0.1210(4) 0.3998(2) -0.1691(2) 0.0329(10) Uani 1 1 d . . . . .
H9A H -0.1764 0.4276 -0.1989 0.049 Uiso 1 1 calc R U . . .
H9B H -0.1559 0.3590 -0.1700 0.049 Uiso 1 1 calc R U . . .
H9C H -0.0458 0.3985 -0.1926 0.049 Uiso 1 1 calc R U . . .
C8 C 0.0423(4) 0.33251(19) -0.0508(3) 0.0323(10) Uani 1 1 d . . . . .
H8A H -0.0172 0.3019 -0.0694 0.048 Uiso 1 1 calc R U . . .
H8B H 0.0906 0.3173 -0.0043 0.048 Uiso 1 1 calc R U . . .
H8C H 0.0938 0.3409 -0.0917 0.048 Uiso 1 1 calc R U . . .
C7 C -0.0635(4) 0.4734(2) 0.1615(2) 0.0295(10) Uani 1 1 d . . . . .
H7A H -0.1056 0.5109 0.1720 0.044 Uiso 1 1 calc R U . . .
H7B H 0.0209 0.4774 0.1811 0.044 Uiso 1 1 calc R U . . .
H7C H -0.0983 0.4394 0.1876 0.044 Uiso 1 1 calc R U . . .
C11 C 0.0672(4) 0.4464(2) 0.4179(3) 0.0318(10) Uani 1 1 d . . . . .
H11 H 0.0594 0.4512 0.4748 0.038 Uiso 1 1 calc R U . . .
C10 C -0.2399(4) 0.54247(19) 0.0389(3) 0.0289(10) Uani 1 1 d . . . . .
H10A H -0.2347 0.5768 0.0033 0.043 Uiso 1 1 calc R U . . .
H10B H -0.2187 0.5560 0.0927 0.043 Uiso 1 1 calc R U . . .
H10C H -0.3215 0.5266 0.0332 0.043 Uiso 1 1 calc R U . . .
C12 C -0.0022(4) 0.3882(2) 0.3882(3) 0.0410(12) Uani 1 1 d . . . . .
H12A H 0.0318 0.3528 0.4170 0.061 Uiso 1 1 calc R U . . .
H12B H 0.0045 0.3828 0.3324 0.061 Uiso 1 1 calc R U . . .
H12C H -0.0863 0.3924 0.3964 0.061 Uiso 1 1 calc R U . . .
C13 C 0.0114(4) 0.5031(2) 0.3744(3) 0.0377(11) Uani 1 1 d . . . . .
H13A H 0.0486 0.5399 0.3977 0.056 Uiso 1 1 calc R U . . .
H13B H -0.0744 0.5041 0.3787 0.056 Uiso 1 1 calc R U . . .
H13C H 0.0248 0.5010 0.3192 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3206(4) 0.51071(19) 0.4372(2) 0.0277(9) Uani 1 1 d . . . . .
H14 H 0.4050 0.4982 0.4528 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3234(4) 0.55658(19) 0.3698(3) 0.0310(10) Uani 1 1 d . . . . .
H15A H 0.3562 0.5369 0.3259 0.047 Uiso 1 1 calc R U . . .
H15B H 0.3734 0.5913 0.3875 0.047 Uiso 1 1 calc R U . . .
H15C H 0.2422 0.5707 0.3531 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2768(4) 0.5423(2) 0.5091(3) 0.0356(11) Uani 1 1 d . . . . .
H16A H 0.2813 0.5137 0.5528 0.053 Uiso 1 1 calc R U . . .
H16B H 0.1942 0.5556 0.4963 0.053 Uiso 1 1 calc R U . . .
H16C H 0.3273 0.5776 0.5236 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3237(5) 0.2028(3) 0.0941(3) 0.0578(16) Uani 1 1 d . . . . .
H27A H 0.3523 0.1781 0.1397 0.087 Uiso 1 1 calc R U . . .
H27B H 0.2838 0.1766 0.0535 0.087 Uiso 1 1 calc R U . . .
H27C H 0.2673 0.2333 0.1093 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2998(4) 0.3716(2) 0.4694(3) 0.0348(11) Uani 1 1 d . . . . .
H17 H 0.2420 0.3371 0.4626 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3867(5) 0.2659(2) -0.0157(3) 0.0462(13) Uani 1 1 d . . . . .
H28A H 0.4553 0.2803 -0.0408 0.069 Uiso 1 1 calc R U . . .
H28B H 0.3354 0.3003 -0.0061 0.069 Uiso 1 1 calc R U . . .
H28C H 0.3415 0.2366 -0.0499 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4194(5) 0.3488(2) 0.4432(3) 0.0474(13) Uani 1 1 d . . . . .
H18A H 0.4066 0.3354 0.3887 0.071 Uiso 1 1 calc R U . . .
H18B H 0.4492 0.3147 0.4762 0.071 Uiso 1 1 calc R U . . .
H18C H 0.4779 0.3818 0.4481 0.071 Uiso 1 1 calc R U . . .
C29 C 0.4729(4) 0.53368(19) 0.1786(3) 0.0291(10) Uani 1 1 d . . . . .
H29A H 0.4073 0.5629 0.1829 0.035 Uiso 1 1 calc R U . . .
H29B H 0.4840 0.5285 0.1229 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3193(5) 0.3865(2) 0.5576(3) 0.0481(14) Uani 1 1 d . . . . .
H19A H 0.2437 0.3992 0.5754 0.072 Uiso 1 1 calc R U . . .
H19B H 0.3777 0.4194 0.5666 0.072 Uiso 1 1 calc R U . . .
H19C H 0.3490 0.3503 0.5866 0.072 Uiso 1 1 calc R U . . .
C32 C 0.5887(4) 0.5561(2) 0.2250(3) 0.0345(11) Uani 1 1 d . . . . .
H32A H 0.6369 0.5805 0.1918 0.041 Uiso 1 1 calc R U . . .
H32B H 0.5718 0.5807 0.2706 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5684(4) 0.2404(2) 0.2289(3) 0.0346(11) Uani 1 1 d . . . . .
H20 H 0.4978 0.2282 0.2556 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6514(4) 0.4965(2) 0.2505(3) 0.0377(11) Uani 1 1 d . . . . .
H31A H 0.6922 0.4787 0.2079 0.045 Uiso 1 1 calc R U . . .
H31B H 0.7099 0.5025 0.2969 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6498(5) 0.2774(2) 0.2899(3) 0.0508(14) Uani 1 1 d . . . . .
H21A H 0.6069 0.3134 0.3051 0.076 Uiso 1 1 calc R U . . .
H21B H 0.7218 0.2899 0.2672 0.076 Uiso 1 1 calc R U . . .
H21C H 0.6720 0.2521 0.3360 0.076 Uiso 1 1 calc R U . . .
C30 C 0.5480(4) 0.4572(2) 0.2693(3) 0.0328(11) Uani 1 1 d . . . . .
H30A H 0.5666 0.4136 0.2631 0.039 Uiso 1 1 calc R U . . .
H30B H 0.5304 0.4642 0.3236 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6314(5) 0.1803(2) 0.2098(3) 0.0486(14) Uani 1 1 d . . . . .
H22A H 0.5770 0.1556 0.1745 0.073 Uiso 1 1 calc R U . . .
H22B H 0.6538 0.1577 0.2581 0.073 Uiso 1 1 calc R U . . .
H22C H 0.7030 0.1896 0.1847 0.073 Uiso 1 1 calc R U . . .
C33 C 0.1984(4) 0.2621(2) 0.2858(3) 0.0342(11) Uani 1 1 d . . . . .
H33A H 0.2033 0.2834 0.3367 0.041 Uiso 1 1 calc R U . . .
H33B H 0.2794 0.2493 0.2760 0.041 Uiso 1 1 calc R U . . .
C23 C 0.6319(4) 0.33395(19) 0.1009(3) 0.0314(10) Uani 1 1 d . . . . .
H23 H 0.6810 0.3511 0.1476 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1141(5) 0.2071(2) 0.2850(4) 0.0557(16) Uani 1 1 d . . . . .
H34A H 0.1402 0.1744 0.2514 0.067 Uiso 1 1 calc R U . . .
H34B H 0.1114 0.1909 0.3383 0.067 Uiso 1 1 calc R U . . .
C24 C 0.5854(4) 0.3890(2) 0.0507(3) 0.0410(12) Uani 1 1 d . . . . .
H24A H 0.5346 0.4141 0.0803 0.061 Uiso 1 1 calc R U . . .
H24B H 0.5391 0.3745 0.0029 0.061 Uiso 1 1 calc R U . . .
H24C H 0.6531 0.4131 0.0371 0.061 Uiso 1 1 calc R U . . .
C35 C -0.0042(5) 0.2310(2) 0.2531(4) 0.0544(15) Uani 1 1 d . . . . .
H35A H -0.0462 0.2494 0.2948 0.065 Uiso 1 1 calc R U . . .
H35B H -0.0545 0.1985 0.2272 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7174(4) 0.2947(2) 0.0577(3) 0.0446(13) Uani 1 1 d . . . . .
H25A H 0.7490 0.2615 0.0918 0.067 Uiso 1 1 calc R U . . .
H25B H 0.7834 0.3199 0.0436 0.067 Uiso 1 1 calc R U . . .
H25C H 0.6740 0.2777 0.0103 0.067 Uiso 1 1 calc R U . . .
C36 C 0.0258(4) 0.2791(2) 0.1940(3) 0.0362(11) Uani 1 1 d . . . . .
H36A H 0.0260 0.2610 0.1415 0.043 Uiso 1 1 calc R U . . .
H36B H -0.0332 0.3125 0.1911 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4309(4) 0.2351(2) 0.0625(3) 0.0347(11) Uani 1 1 d . . . . .
H26 H 0.4903 0.2033 0.0519 0.042 Uiso 1 1 calc R U . . .
Ce01 Ce 0.26173(2) 0.40070(2) 0.19003(2) 0.01831(7) Uani 1 1 d . . . . .
C6 C -0.0208(3) 0.39089(17) -0.0307(2) 0.0220(9) Uani 1 1 d . . . . .
O6 O 0.1450(2) 0.30158(13) 0.22292(17) 0.0283(7) Uani 1 1 d . . . . .
Si1 Si 0.23355(11) 0.43748(5) 0.40501(7) 0.0256(3) Uani 1 1 d . . . . .
Si2 Si 0.50591(10) 0.28885(5) 0.14002(7) 0.0260(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.306(5) . ?
C1 C2 1.458(6) . ?
C1 C6 1.463(8) . ?
O1 Ce01 2.446(7) . ?
C2 C3 1.401(6) . ?
C2 C7 1.519(8) . ?
O2 C4 1.307(5) . ?
O2 Ce01 2.422(7) 3_565 ?
C3 C4 1.449(8) . ?
C3 C10 1.529(7) . ?
O3 Si1 1.624(7) . ?
O3 Ce01 2.219(9) . ?
C4 C5 1.463(6) . ?
O4 Si2 1.633(5) . ?
O4 Ce01 2.237(6) . ?
C5 C6 1.388(6) . ?
C5 C9 1.519(8) . ?
O5 C29 1.468(6) . ?
O5 C30 1.470(6) . ?
O5 Ce01 2.648(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C6 1.528(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C13 1.554(7) . ?
C11 C12 1.560(7) . ?
C11 Si1 1.925(8) . ?
C11 H11 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 1.544(7) . ?
C14 C16 1.549(8) . ?
C14 Si1 1.939(6) . ?
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 . ?
C27 C26 1.554(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17 C19 1.548(9) . ?
C17 C18 1.554(8) . ?
C17 Si1 1.929(6) . ?
C17 H17 1.0000 . ?
C28 C26 1.545(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C29 C32 1.538(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C32 C31 1.534(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C20 C21 1.550(8) . ?
C20 C22 1.556(7) . ?
C20 Si2 1.937(7) . ?
C20 H20 1.0000 . ?
C31 C30 1.517(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C33 O6 1.467(6) . ?
C33 C34 1.541(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C23 C25 1.546(7) . ?
C23 C24 1.549(7) . ?
C23 Si2 1.917(6) . ?
C23 H23 1.0000 . ?
C34 C35 1.484(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C35 C36 1.533(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C36 O6 1.470(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C26 Si2 1.913(6) . ?
C26 H26 1.0000 . ?
Ce01 O2 2.422(7) 3_565 ?
Ce01 O6 2.644(7) . ?

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 120.4(4) . . ?
O1 C1 C6 120.4(4) . . ?
C2 C1 C6 119.0(4) . . ?
C1 O1 Ce01 148.1(3) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 C7 124.8(4) . . ?
C1 C2 C7 115.0(3) . . ?
C4 O2 Ce01 149.0(2) . 3_565 ?
C2 C3 C4 119.6(4) . . ?
C2 C3 C10 124.7(4) . . ?
C4 C3 C10 115.7(3) . . ?
Si1 O3 Ce01 179.24(18) . . ?
O2 C4 C3 120.0(4) . . ?
O2 C4 C5 120.0(4) . . ?
C3 C4 C5 119.8(3) . . ?
Si2 O4 Ce01 173.40(19) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C9 121.5(4) . . ?
C4 C5 C9 118.6(4) . . ?
C29 O5 C30 109.0(3) . . ?
C29 O5 Ce01 132.4(3) . . ?
C30 O5 Ce01 118.6(3) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C11 C12 109.8(4) . . ?
C13 C11 Si1 112.1(3) . . ?
C12 C11 Si1 109.8(3) . . ?
C13 C11 H11 108.4 . . ?
C12 C11 H11 108.4 . . ?
Si1 C11 H11 108.4 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 110.1(4) . . ?
C15 C14 Si1 112.3(4) . . ?
C16 C14 Si1 114.0(3) . . ?
C15 C14 H14 106.6 . . ?
C16 C14 H14 106.6 . . ?
Si1 C14 H14 106.6 . . ?
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 . . ?
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 . . ?
C19 C17 C18 108.6(4) . . ?
C19 C17 Si1 114.3(4) . . ?
C18 C17 Si1 111.8(4) . . ?
C19 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
Si1 C17 H17 107.3 . . ?
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 . . ?
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 . . ?
O5 C29 C32 105.6(4) . . ?
O5 C29 H29A 110.6 . . ?
C32 C29 H29A 110.6 . . ?
O5 C29 H29B 110.6 . . ?
C32 C29 H29B 110.6 . . ?
H29A C29 H29B 108.8 . . ?
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 . . ?
C31 C32 C29 102.3(4) . . ?
C31 C32 H32A 111.3 . . ?
C29 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
C29 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C21 C20 C22 109.9(4) . . ?
C21 C20 Si2 112.7(4) . . ?
C22 C20 Si2 115.9(4) . . ?
C21 C20 H20 105.8 . . ?
C22 C20 H20 105.8 . . ?
Si2 C20 H20 105.8 . . ?
C30 C31 C32 102.0(4) . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31B 111.4 . . ?
C32 C31 H31B 111.4 . . ?
H31A C31 H31B 109.2 . . ?
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 . . ?
O5 C30 C31 105.7(4) . . ?
O5 C30 H30A 110.6 . . ?
C31 C30 H30A 110.6 . . ?
O5 C30 H30B 110.6 . . ?
C31 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
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 . . ?
O6 C33 C34 104.8(4) . . ?
O6 C33 H33A 110.8 . . ?
C34 C33 H33A 110.8 . . ?
O6 C33 H33B 110.8 . . ?
C34 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C25 C23 C24 111.1(5) . . ?
C25 C23 Si2 113.9(4) . . ?
C24 C23 Si2 112.5(4) . . ?
C25 C23 H23 106.2 . . ?
C24 C23 H23 106.2 . . ?
Si2 C23 H23 106.2 . . ?
C35 C34 C33 104.7(5) . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
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 . . ?
C34 C35 C36 103.7(4) . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35B 111.0 . . ?
C36 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
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 . . ?
O6 C36 C35 105.5(4) . . ?
O6 C36 H36A 110.6 . . ?
C35 C36 H36A 110.6 . . ?
O6 C36 H36B 110.6 . . ?
C35 C36 H36B 110.6 . . ?
H36A C36 H36B 108.8 . . ?
C28 C26 C27 108.5(5) . . ?
C28 C26 Si2 114.5(4) . . ?
C27 C26 Si2 109.9(4) . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
Si2 C26 H26 107.9 . . ?
O3 Ce01 O4 116.59(11) . . ?
O3 Ce01 O2 108.1(2) . 3_565 ?
O4 Ce01 O2 121.16(18) . 3_565 ?
O3 Ce01 O1 119.4(2) . . ?
O4 Ce01 O1 113.1(2) . . ?
O2 Ce01 O1 70.95(16) 3_565 . ?
O3 Ce01 O6 82.86(15) . . ?
O4 Ce01 O6 84.5(3) . . ?
O2 Ce01 O6 138.90(17) 3_565 . ?
O1 Ce01 O6 69.36(17) . . ?
O3 Ce01 O5 82.22(12) . . ?
O4 Ce01 O5 80.9(3) . . ?
O2 Ce01 O5 68.92(19) 3_565 . ?
O1 Ce01 O5 138.81(14) . . ?
O6 Ce01 O5 151.75(11) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 C8 121.9(4) . . ?
C1 C6 C8 118.0(3) . . ?
C33 O6 C36 109.8(3) . . ?
C33 O6 Ce01 118.3(3) . . ?
C36 O6 Ce01 131.7(2) . . ?
O3 Si1 C11 108.38(18) . . ?
O3 Si1 C17 109.7(3) . . ?
C11 Si1 C17 109.4(2) . . ?
O3 Si1 C14 110.77(19) . . ?
C11 Si1 C14 110.6(2) . . ?
C17 Si1 C14 107.9(3) . . ?
O4 Si2 C26 109.3(3) . . ?
O4 Si2 C23 109.1(3) . . ?
C26 Si2 C23 111.3(3) . . ?
O4 Si2 C20 109.0(3) . . ?
C26 Si2 C20 107.9(3) . . ?
C23 Si2 C20 110.1(3) . . ?

_refine_diff_density_max         1.601
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.110


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-ddq_mo_UB77_2_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2022472'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H108 Ce2 Cl2 N8 O2 Si12'
_chemical_formula_weight         1469.60

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   24.8116(11)
_cell_length_b                   21.7940(10)
_cell_length_c                   17.4764(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.6590(10)
_cell_angle_gamma                90
_cell_volume                     8445.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    95624
_cell_measurement_theta_min      5.56
_cell_measurement_theta_max      23.10

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             3048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.330
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6569
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87193
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.608
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10463
_reflns_number_gt                8876
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE,Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+14.2435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10463
_refine_ls_number_parameters     361
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.45298(10) 0.62522(11) 0.27675(14) 0.0211(4) Uani 1 1 d . . . . .
C2 C 0.47745(10) 0.68005(10) 0.26324(14) 0.0225(5) Uani 1 1 d D . . . .
C3 C 0.47696(9) 0.57035(10) 0.26273(13) 0.0203(4) Uani 1 1 d D . . . .
C4 C 0.31505(12) 0.67786(12) 0.11667(16) 0.0311(5) Uani 1 1 d . . . . .
H4A H 0.301975 0.685747 0.055686 0.047 Uiso 1 1 calc R U . . .
H4B H 0.312412 0.633796 0.125680 0.047 Uiso 1 1 calc R U . . .
H4C H 0.356837 0.691563 0.149686 0.047 Uiso 1 1 calc R U . . .
C5 C 0.27924(13) 0.80404(12) 0.14510(17) 0.0375(6) Uani 1 1 d . . . . .
H5A H 0.275338 0.813191 0.087930 0.056 Uiso 1 1 calc R U . . .
H5B H 0.319984 0.814638 0.188295 0.056 Uiso 1 1 calc R U . . .
H5C H 0.249630 0.828119 0.155069 0.056 Uiso 1 1 calc R U . . .
C6 C 0.18636(11) 0.70103(13) 0.07354(15) 0.0334(6) Uani 1 1 d . . . . .
H6A H 0.179264 0.714695 0.016358 0.050 Uiso 1 1 calc R U . . .
H6B H 0.157937 0.721649 0.089824 0.050 Uiso 1 1 calc R U . . .
H6C H 0.180509 0.656536 0.073031 0.050 Uiso 1 1 calc R U . . .
C7 C 0.18816(13) 0.79683(13) 0.25236(18) 0.0411(7) Uani 1 1 d . . . . .
H7A H 0.166162 0.798043 0.189740 0.062 Uiso 1 1 calc R U . . .
H7B H 0.220233 0.827755 0.272201 0.062 Uiso 1 1 calc R U . . .
H7C H 0.160302 0.805461 0.276806 0.062 Uiso 1 1 calc R U . . .
C8 C 0.16037(11) 0.66112(13) 0.25263(17) 0.0349(6) Uani 1 1 d . . . . .
H8A H 0.139484 0.659477 0.189950 0.052 Uiso 1 1 calc R U . . .
H8B H 0.131672 0.672613 0.274520 0.052 Uiso 1 1 calc R U . . .
H8C H 0.177544 0.620751 0.275195 0.052 Uiso 1 1 calc R U . . .
C9 C 0.25861(12) 0.72174(14) 0.40776(16) 0.0368(6) Uani 1 1 d . . . . .
H9A H 0.285634 0.757248 0.427844 0.055 Uiso 1 1 calc R U . . .
H9B H 0.281831 0.684044 0.430737 0.055 Uiso 1 1 calc R U . . .
H9C H 0.227439 0.725260 0.427407 0.055 Uiso 1 1 calc R U . . .
C10 C 0.36749(15) 0.82918(13) 0.3940(2) 0.0518(9) Uani 1 1 d . . . . .
H10A H 0.385025 0.839701 0.355449 0.078 Uiso 1 1 calc R U . . .
H10B H 0.356057 0.866847 0.413732 0.078 Uiso 1 1 calc R U . . .
H10C H 0.331667 0.803568 0.363548 0.078 Uiso 1 1 calc R U . . .
C11 C 0.40657(14) 0.79701(16) 0.5806(2) 0.0525(9) Uani 1 1 d . . . . .
H11A H 0.403536 0.840957 0.589918 0.079 Uiso 1 1 calc R U . . .
H11B H 0.438762 0.778859 0.632128 0.079 Uiso 1 1 calc R U . . .
H11C H 0.368178 0.776946 0.568213 0.079 Uiso 1 1 calc R U . . .
C12 C 0.49862(14) 0.82393(14) 0.5170(2) 0.0488(8) Uani 1 1 d . . . . .
H12A H 0.509659 0.818386 0.470159 0.073 Uiso 1 1 calc R U . . .
H12B H 0.529547 0.805334 0.569336 0.073 Uiso 1 1 calc R U . . .
H12C H 0.495584 0.867849 0.526474 0.073 Uiso 1 1 calc R U . . .
C13 C 0.47155(11) 0.58107(11) 0.50276(16) 0.0275(5) Uani 1 1 d . . . . .
H13A H 0.459737 0.572685 0.442217 0.041 Uiso 1 1 calc R U . . .
H13B H 0.438407 0.569958 0.516045 0.041 Uiso 1 1 calc R U . . .
H13C H 0.507361 0.556824 0.538454 0.041 Uiso 1 1 calc R U . . .
C14 C 0.51930(12) 0.67721(14) 0.64266(16) 0.0374(6) Uani 1 1 d . . . . .
H14A H 0.534090 0.719420 0.656772 0.056 Uiso 1 1 calc R U . . .
H14B H 0.552496 0.648523 0.673318 0.056 Uiso 1 1 calc R U . . .
H14C H 0.487172 0.670219 0.659701 0.056 Uiso 1 1 calc R U . . .
C15 C 0.55053(11) 0.68039(12) 0.49365(17) 0.0322(6) Uani 1 1 d . . . . .
H15A H 0.540675 0.660888 0.438413 0.048 Uiso 1 1 calc R U . . .
H15B H 0.588610 0.663691 0.537315 0.048 Uiso 1 1 calc R U . . .
H15C H 0.554569 0.724770 0.488834 0.048 Uiso 1 1 calc R U . . .
C19 C 0.23349(14) 0.5699(2) 0.4877(2) 0.0597(10) Uani 1 1 d . . . . .
H19A H 0.216200 0.609106 0.460057 0.090 Uiso 1 1 calc R U . . .
H19B H 0.234755 0.568606 0.544542 0.090 Uiso 1 1 calc R U . . .
H19C H 0.208526 0.536118 0.452758 0.090 Uiso 1 1 calc R U . . .
C16 C 0.27796(12) 0.54375(11) 0.22060(16) 0.0307(5) Uani 1 1 d . . . . .
H16A H 0.263041 0.510686 0.178134 0.046 Uiso 1 1 calc R U . . .
H16B H 0.316741 0.558554 0.225743 0.046 Uiso 1 1 calc R U . . .
H16C H 0.248809 0.577543 0.202352 0.046 Uiso 1 1 calc R U . . .
C20 C 0.36005(14) 0.61840(16) 0.58197(18) 0.0466(8) Uani 1 1 d . . . . .
H20A H 0.348969 0.618419 0.629194 0.070 Uiso 1 1 calc R U . . .
H20B H 0.353928 0.659514 0.556726 0.070 Uiso 1 1 calc R U . . .
H20C H 0.402531 0.606768 0.603683 0.070 Uiso 1 1 calc R U . . .
C17 C 0.21407(12) 0.48084(14) 0.3093(2) 0.0451(7) Uani 1 1 d . . . . .
H17A H 0.183835 0.513544 0.292978 0.068 Uiso 1 1 calc R U . . .
H17B H 0.218349 0.461370 0.362230 0.068 Uiso 1 1 calc R U . . .
H17C H 0.201221 0.450139 0.263474 0.068 Uiso 1 1 calc R U . . .
C21 C 0.34022(15) 0.48466(16) 0.5448(2) 0.0542(9) Uani 1 1 d . . . . .
H21A H 0.311906 0.453248 0.508876 0.081 Uiso 1 1 calc R U . . .
H21B H 0.343786 0.482392 0.602861 0.081 Uiso 1 1 calc R U . . .
H21C H 0.379836 0.477665 0.546714 0.081 Uiso 1 1 calc R U . . .
C18 C 0.34320(13) 0.44940(12) 0.3571(2) 0.0442(8) Uani 1 1 d . . . . .
H18A H 0.338169 0.427301 0.305482 0.066 Uiso 1 1 calc R U . . .
H18B H 0.336025 0.421277 0.395339 0.066 Uiso 1 1 calc R U . . .
H18C H 0.384318 0.465669 0.386527 0.066 Uiso 1 1 calc R U . . .
N1 N 0.27779(8) 0.70158(8) 0.25676(11) 0.0204(4) Uani 1 1 d . . . . .
N2 N 0.42379(8) 0.70773(9) 0.46539(12) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.31416(8) 0.57380(9) 0.40091(12) 0.0238(4) Uani 1 1 d . . . . .
O1 O 0.40985(7) 0.62529(8) 0.30117(10) 0.0238(3) Uani 1 1 d . . . . .
Si1 Si 0.26546(3) 0.72056(3) 0.15270(4) 0.02389(14) Uani 1 1 d . . . . .
Si2 Si 0.22199(3) 0.71917(3) 0.28730(4) 0.02580(14) Uani 1 1 d . . . . .
Si3 Si 0.42412(3) 0.78612(3) 0.48822(5) 0.03408(17) Uani 1 1 d . . . . .
Si4 Si 0.48908(3) 0.66478(3) 0.52486(4) 0.02517(14) Uani 1 1 d . . . . .
Si5 Si 0.28805(3) 0.51411(3) 0.32654(5) 0.02767(15) Uani 1 1 d . . . . .
Si6 Si 0.31190(3) 0.56223(4) 0.49874(5) 0.03566(17) Uani 1 1 d . . . . .
Ce1 Ce 0.35392(2) 0.65317(2) 0.36156(2) 0.01709(4) Uani 1 1 d . . . . .
Cl1A Cl 0.4503(5) 0.7484(3) 0.2820(7) 0.0347(8) Uani 0.5 1 d D . P A 1
Cl1B Cl 0.4493(3) 0.5027(2) 0.2791(5) 0.0274(7) Uani 0.5 1 d D . P B 2
C22A C 0.4519(11) 0.5125(8) 0.274(2) 0.027(3) Uani 0.5 1 d D . P B 1
N4A N 0.4340(2) 0.4688(3) 0.2799(3) 0.0412(12) Uani 0.5 1 d D . P B 1
N4B N 0.4363(2) 0.7835(2) 0.2899(3) 0.0440(13) Uani 0.5 1 d D . P A 2
C22B C 0.4530(18) 0.7371(11) 0.278(2) 0.026(3) Uani 0.5 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.318(3) . ?
C1 C3 1.405(3) . ?
C1 C2 1.407(3) . ?
C2 C2 1.390(4) 2_655 ?
C2 C22B 1.456(14) . ?
C2 Cl1A 1.726(5) . ?
C3 C3 1.400(4) 2_655 ?
C3 C22A 1.460(13) . ?
C3 Cl1B 1.703(4) . ?
C4 Si1 1.863(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.867(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.874(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.866(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.864(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.883(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.868(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.866(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.875(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si4 1.875(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si4 1.868(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si4 1.867(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 Si6 1.874(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 Si5 1.869(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 Si6 1.866(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 Si5 1.868(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 Si6 1.868(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 Si5 1.868(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 Si2 1.735(2) . ?
N1 Si1 1.7529(19) . ?
N1 Ce1 2.2206(18) . ?
N2 Si4 1.752(2) . ?
N2 Si3 1.754(2) . ?
N2 Ce1 2.2112(18) . ?
N3 Si5 1.745(2) . ?
N3 Si6 1.754(2) . ?
N3 Ce1 2.2467(19) . ?
O1 Ce1 2.1731(15) . ?
Si2 Ce1 3.2644(6) . ?
Si4 Ce1 3.2964(6) . ?
Si5 Ce1 3.3664(7) . ?
C22A N4A 1.073(14) . ?
N4B C22B 1.147(14) . ?

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 121.8(2) . . ?
O1 C1 C2 121.8(2) . . ?
C3 C1 C2 116.41(19) . . ?
C2 C2 C1 121.90(13) 2_655 . ?
C2 C2 C22B 121.4(16) 2_655 . ?
C1 C2 C22B 116.7(16) . . ?
C2 C2 Cl1A 120.3(4) 2_655 . ?
C1 C2 Cl1A 117.8(4) . . ?
C3 C3 C1 121.69(13) 2_655 . ?
C3 C3 C22A 120.3(10) 2_655 . ?
C1 C3 C22A 118.0(10) . . ?
C3 C3 Cl1B 120.1(2) 2_655 . ?
C1 C3 Cl1B 118.2(3) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 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 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 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 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 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 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
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 . . ?
Si2 N1 Si1 118.36(10) . . ?
Si2 N1 Ce1 110.61(9) . . ?
Si1 N1 Ce1 130.97(10) . . ?
Si4 N2 Si3 118.48(11) . . ?
Si4 N2 Ce1 112.04(10) . . ?
Si3 N2 Ce1 129.24(10) . . ?
Si5 N3 Si6 117.09(11) . . ?
Si5 N3 Ce1 114.40(10) . . ?
Si6 N3 Ce1 128.29(11) . . ?
C1 O1 Ce1 161.02(15) . . ?
N1 Si1 C4 113.48(10) . . ?
N1 Si1 C5 110.58(11) . . ?
C4 Si1 C5 107.04(13) . . ?
N1 Si1 C6 110.48(11) . . ?
C4 Si1 C6 105.59(12) . . ?
C5 Si1 C6 109.48(13) . . ?
N1 Si2 C8 113.66(11) . . ?
N1 Si2 C7 113.81(12) . . ?
C8 Si2 C7 109.04(13) . . ?
N1 Si2 C9 107.41(10) . . ?
C8 Si2 C9 107.31(13) . . ?
C7 Si2 C9 105.04(13) . . ?
N1 Si2 Ce1 39.55(6) . . ?
C8 Si2 Ce1 111.11(9) . . ?
C7 Si2 Ce1 138.89(10) . . ?
C9 Si2 Ce1 70.96(8) . . ?
N2 Si3 C11 109.98(14) . . ?
N2 Si3 C10 111.35(12) . . ?
C11 Si3 C10 108.85(16) . . ?
N2 Si3 C12 113.12(12) . . ?
C11 Si3 C12 107.27(15) . . ?
C10 Si3 C12 106.07(16) . . ?
N2 Si4 C15 112.85(11) . . ?
N2 Si4 C14 112.55(11) . . ?
C15 Si4 C14 108.61(12) . . ?
N2 Si4 C13 109.29(10) . . ?
C15 Si4 C13 105.15(12) . . ?
C14 Si4 C13 108.03(13) . . ?
N2 Si4 Ce1 38.45(6) . . ?
C15 Si4 Ce1 114.08(8) . . ?
C14 Si4 Ce1 135.63(9) . . ?
C13 Si4 Ce1 72.25(7) . . ?
N3 Si5 C17 114.79(13) . . ?
N3 Si5 C18 111.73(12) . . ?
C17 Si5 C18 107.07(13) . . ?
N3 Si5 C16 108.68(10) . . ?
C17 Si5 C16 106.79(13) . . ?
C18 Si5 C16 107.43(14) . . ?
N3 Si5 Ce1 37.43(6) . . ?
C17 Si5 Ce1 137.79(10) . . ?
C18 Si5 Ce1 113.21(9) . . ?
C16 Si5 Ce1 72.98(8) . . ?
N3 Si6 C20 112.10(12) . . ?
N3 Si6 C21 112.30(13) . . ?
C20 Si6 C21 105.81(15) . . ?
N3 Si6 C19 111.87(12) . . ?
C20 Si6 C19 107.06(17) . . ?
C21 Si6 C19 107.33(16) . . ?
O1 Ce1 N2 96.47(7) . . ?
O1 Ce1 N1 102.98(6) . . ?
N2 Ce1 N1 119.00(7) . . ?
O1 Ce1 N3 113.40(7) . . ?
N2 Ce1 N3 116.94(7) . . ?
N1 Ce1 N3 106.89(7) . . ?
O1 Ce1 Si2 132.46(4) . . ?
N2 Ce1 Si2 111.49(5) . . ?
N1 Ce1 Si2 29.84(5) . . ?
N3 Ce1 Si2 87.78(5) . . ?
O1 Ce1 Si4 79.56(4) . . ?
N2 Ce1 Si4 29.52(5) . . ?
N1 Ce1 Si4 146.72(5) . . ?
N3 Ce1 Si4 102.12(5) . . ?
Si2 Ce1 Si4 139.415(17) . . ?
O1 Ce1 Si5 91.36(5) . . ?
N2 Ce1 Si5 140.47(5) . . ?
N1 Ce1 Si5 96.54(5) . . ?
N3 Ce1 Si5 28.17(5) . . ?
Si2 Ce1 Si5 90.343(17) . . ?
Si4 Ce1 Si5 116.669(17) . . ?
N4A C22A C3 176(3) . . ?
N4B C22B C2 176(4) . . ?

_refine_diff_density_max         1.259
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.079



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8_mo_ub09
_database_code_depnum_ccdc_archive 'CCDC 2022469'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100 H196 Ce2 O28 Si4'
_chemical_formula_weight         2239.16

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8578(10)
_cell_length_b                   24.2951(10)
_cell_length_c                   11.7354(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.4068(11)
_cell_angle_gamma                90
_cell_volume                     5929.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7030
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.23

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0502 after correction.
The Ratio of minimum to maximum transmission is 0.9037.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37124
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_full        25.045
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10454
_reflns_number_gt                6933
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT413_8_mo_ub09           
;
PROBLEM: Short Inter XH3 .. XHn     H8C    ..  H3A_1   ..  1.57 Ang.  
RESPONSE: There are two solvent THF disordered and parts of the 
          ligands in the complex too. This causes the A and B Alerts. 
;

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.3591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10454
_refine_ls_number_parameters     740
_refine_ls_number_restraints     792
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1005
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C101 C 0.0181(4) 0.6798(4) 0.6398(7) 0.074(2) Uani 1 1 d . U . . .
H10A H -0.0252 0.6678 0.6591 0.089 Uiso 0.59(4) 1 calc R U P A 1
H10B H 0.0462 0.6470 0.6385 0.089 Uiso 0.59(4) 1 calc R U P A 1
H10E H -0.0181 0.6909 0.6845 0.089 Uiso 0.41(4) 1 calc R U P A 2
H10F H 0.0171 0.6393 0.6300 0.089 Uiso 0.41(4) 1 calc R U P A 2
C102 C 0.0141(4) 0.7082(3) 0.5258(7) 0.070(2) Uani 1 1 d . U . . .
H10R H 0.0242 0.6824 0.4644 0.084 Uiso 0.59(4) 1 calc R U P A 1
H10S H -0.0294 0.7237 0.5073 0.084 Uiso 0.59(4) 1 calc R U P A 1
H10T H -0.0299 0.7056 0.4878 0.084 Uiso 0.41(4) 1 calc R U P A 2
H10U H 0.0449 0.6920 0.4751 0.084 Uiso 0.41(4) 1 calc R U P A 2
C104 C 0.0752(6) 0.7577(5) 0.6605(11) 0.121(4) Uani 1 1 d . U . . .
H10K H 0.1220 0.7547 0.6806 0.145 Uiso 0.59(4) 1 calc R U P A 1
H10L H 0.0609 0.7944 0.6847 0.145 Uiso 0.59(4) 1 calc R U P A 1
H10M H 0.0600 0.7796 0.7243 0.145 Uiso 0.41(4) 1 calc R U P A 2
H10N H 0.1189 0.7706 0.6467 0.145 Uiso 0.41(4) 1 calc R U P A 2
O1_2 O 0.4745(6) 0.2043(7) 0.6688(11) 0.086(5) Uani 0.461(15) 1 d D U P B 2
C1_2 C 0.4417(12) 0.2569(11) 0.611(3) 0.117(8) Uani 0.461(15) 1 d D U P B 2
H1A_2 H 0.4577 0.2913 0.6486 0.141 Uiso 0.461(15) 1 calc R U P B 2
H1B_2 H 0.4475 0.2586 0.5284 0.141 Uiso 0.461(15) 1 calc R U P B 2
C2_2 C 0.3761(10) 0.2458(18) 0.633(2) 0.118(9) Uani 0.461(15) 1 d D U P B 2
H2A_2 H 0.3516 0.2806 0.6349 0.142 Uiso 0.461(15) 1 calc R U P B 2
H2B_2 H 0.3556 0.2222 0.5719 0.142 Uiso 0.461(15) 1 calc R U P B 2
C3_2 C 0.3765(9) 0.2185(10) 0.7407(16) 0.087(7) Uani 0.461(15) 1 d D U P B 2
H3A_2 H 0.3588 0.2434 0.7973 0.104 Uiso 0.461(15) 1 calc R U P B 2
H3B_2 H 0.3488 0.1854 0.7331 0.104 Uiso 0.461(15) 1 calc R U P B 2
C4_2 C 0.4387(9) 0.2031(10) 0.7788(15) 0.077(6) Uani 0.461(15) 1 d D U P B 2
H4A_2 H 0.4394 0.1658 0.8128 0.093 Uiso 0.461(15) 1 calc R U P B 2
H4B_2 H 0.4578 0.2295 0.8360 0.093 Uiso 0.461(15) 1 calc R U P B 2
O1_1 O 0.3856(8) 0.2576(7) 0.600(2) 0.145(7) Uani 0.539(15) 1 d D U P B 1
C1_1 C 0.4597(8) 0.2527(8) 0.6368(19) 0.089(6) Uani 0.539(15) 1 d D U P B 1
H1A_1 H 0.4833 0.2342 0.5777 0.106 Uiso 0.539(15) 1 calc R U P B 1
H1B_1 H 0.4793 0.2892 0.6546 0.106 Uiso 0.539(15) 1 calc R U P B 1
C2_1 C 0.4572(7) 0.2200(7) 0.7355(18) 0.081(5) Uani 0.539(15) 1 d D U P B 1
H2A_1 H 0.4546 0.2443 0.8028 0.098 Uiso 0.539(15) 1 calc R U P B 1
H2B_1 H 0.4973 0.1983 0.7470 0.098 Uiso 0.539(15) 1 calc R U P B 1
C3_1 C 0.4041(9) 0.1839(8) 0.7282(19) 0.119(7) Uani 0.539(15) 1 d D U P B 1
H3A_1 H 0.4177 0.1474 0.7017 0.143 Uiso 0.539(15) 1 calc R U P B 1
H3B_1 H 0.3879 0.1794 0.8047 0.143 Uiso 0.539(15) 1 calc R U P B 1
C4_1 C 0.3548(7) 0.2046(7) 0.652(2) 0.090(5) Uani 0.539(15) 1 d D U P B 1
H4A_1 H 0.3164 0.2144 0.6924 0.108 Uiso 0.539(15) 1 calc R U P B 1
H4B_1 H 0.3422 0.1774 0.5914 0.108 Uiso 0.539(15) 1 calc R U P B 1
C1 C 0.4633(2) 0.4641(2) 0.8528(4) 0.0154(11) Uani 1 1 d . U . . .
C2 C 0.5030(2) 0.5122(2) 0.8472(4) 0.0166(11) Uani 1 1 d . U . . .
C3 C 0.5634(2) 0.5125(2) 0.9040(4) 0.0177(12) Uani 1 1 d . U . . .
C4 C 0.5860(2) 0.4646(2) 0.9668(4) 0.0176(11) Uani 1 1 d . U . . .
C5 C 0.5499(2) 0.4140(2) 0.9563(4) 0.0192(11) Uani 1 1 d . U . . .
C6 C 0.4901(2) 0.4139(2) 0.9012(4) 0.0174(11) Uani 1 1 d . U . . .
C7 C 0.4772(3) 0.5588(2) 0.7735(4) 0.0271(13) Uani 1 1 d . U . . .
H7A H 0.4764 0.5480 0.6930 0.041 Uiso 1 1 calc R U . . .
H7B H 0.5049 0.5911 0.7867 0.041 Uiso 1 1 calc R U . . .
H7C H 0.4335 0.5677 0.7927 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6103(3) 0.5592(2) 0.8982(4) 0.0303(14) Uani 1 1 d . U . . .
H8A H 0.6447 0.5485 0.8502 0.045 Uiso 1 1 calc R U . . .
H8B H 0.6290 0.5679 0.9753 0.045 Uiso 1 1 calc R U . . .
H8C H 0.5880 0.5917 0.8654 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5808(3) 0.3620(2) 1.0045(5) 0.0329(15) Uani 1 1 d . U . . .
H9A H 0.5925 0.3384 0.9417 0.049 Uiso 1 1 calc R U . . .
H9B H 0.5505 0.3426 1.0499 0.049 Uiso 1 1 calc R U . . .
H9C H 0.6196 0.3714 1.0531 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4511(3) 0.3622(2) 0.8849(5) 0.0309(14) Uani 1 1 d . U . . .
H10O H 0.4099 0.3707 0.8426 0.046 Uiso 1 1 calc R U . . .
H10P H 0.4432 0.3468 0.9597 0.046 Uiso 1 1 calc R U . . .
H10Q H 0.4746 0.3354 0.8418 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4053(3) 0.6001(3) 0.4220(5) 0.0446(16) Uani 1 1 d . U . . .
C12 C 0.3869(4) 0.5528(3) 0.3392(6) 0.076(2) Uani 1 1 d . U . . .
H12A H 0.4094 0.5572 0.2694 0.113 Uiso 1 1 calc R U . . .
H12B H 0.3404 0.5532 0.3197 0.113 Uiso 1 1 calc R U . . .
H12C H 0.3992 0.5176 0.3755 0.113 Uiso 1 1 calc R U . . .
C14 C 0.3837(3) 0.6540(3) 0.3668(5) 0.0446(17) Uani 1 1 d . U . . .
H14A H 0.4041 0.6587 0.2950 0.067 Uiso 1 1 calc R U . . .
H14B H 0.3961 0.6845 0.4186 0.067 Uiso 1 1 calc R U . . .
H14C H 0.3369 0.6537 0.3512 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3030(3) 0.7063(2) 0.6548(4) 0.0246(12) Uani 1 1 d . U . . .
C16 C 0.3745(3) 0.7023(3) 0.6909(5) 0.0381(16) Uani 1 1 d . U . . .
H16A H 0.3992 0.7085 0.6243 0.057 Uiso 1 1 calc R U . . .
H16B H 0.3842 0.6657 0.7225 0.057 Uiso 1 1 calc R U . . .
H16C H 0.3860 0.7303 0.7491 0.057 Uiso 1 1 calc R U . . .
C17 C 0.2871(3) 0.7613(2) 0.5998(5) 0.0344(15) Uani 1 1 d . U . . .
H17A H 0.3115 0.7658 0.5323 0.052 Uiso 1 1 calc R U . . .
H17B H 0.2986 0.7908 0.6546 0.052 Uiso 1 1 calc R U . . .
H17C H 0.2410 0.7630 0.5769 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2635(3) 0.6974(2) 0.7573(5) 0.0362(15) Uani 1 1 d . U . . .
H18A H 0.2176 0.6984 0.7322 0.054 Uiso 1 1 calc R U . . .
H18B H 0.2733 0.7266 0.8137 0.054 Uiso 1 1 calc R U . . .
H18C H 0.2742 0.6616 0.7920 0.054 Uiso 1 1 calc R U . . .
C19 C 0.1916(3) 0.5899(2) 0.4098(4) 0.0262(13) Uani 1 1 d . U . . .
C20 C 0.1889(3) 0.6447(2) 0.3477(5) 0.0329(14) Uani 1 1 d . U . . .
H20A H 0.2171 0.6435 0.2847 0.049 Uiso 1 1 calc R U . . .
H20B H 0.2032 0.6740 0.4011 0.049 Uiso 1 1 calc R U . . .
H20C H 0.1446 0.6520 0.3173 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1487(3) 0.5906(3) 0.5094(5) 0.0342(15) Uani 1 1 d . U . . .
H21A H 0.1037 0.5954 0.4800 0.051 Uiso 1 1 calc R U . . .
H21B H 0.1614 0.6210 0.5609 0.051 Uiso 1 1 calc R U . . .
H21C H 0.1533 0.5557 0.5511 0.051 Uiso 1 1 calc R U . . .
C22 C 0.1716(3) 0.5440(3) 0.3274(5) 0.0388(16) Uani 1 1 d . U . . .
H22A H 0.1294 0.5525 0.2888 0.058 Uiso 1 1 calc R U . . .
H22B H 0.1691 0.5094 0.3697 0.058 Uiso 1 1 calc R U . . .
H22C H 0.2034 0.5404 0.2705 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1881(3) 0.2977(3) 0.7739(6) 0.0442(16) Uani 1 1 d . U . . .
C24 C 0.2494(4) 0.3008(3) 0.8507(7) 0.074(3) Uani 1 1 d . U . . .
H24A H 0.2655 0.2635 0.8671 0.111 Uiso 1 1 calc R U . . .
H24B H 0.2409 0.3192 0.9223 0.111 Uiso 1 1 calc R U . . .
H24C H 0.2817 0.3218 0.8124 0.111 Uiso 1 1 calc R U . . .
C25 C 0.1983(4) 0.2743(3) 0.6564(6) 0.068(2) Uani 1 1 d . U . . .
H25A H 0.1575 0.2747 0.6091 0.101 Uiso 1 1 calc R U . . .
H25B H 0.2140 0.2363 0.6645 0.101 Uiso 1 1 calc R U . . .
H25C H 0.2300 0.2967 0.6200 0.101 Uiso 1 1 calc R U . . .
C26 C 0.1376(4) 0.2633(3) 0.8276(6) 0.064(2) Uani 1 1 d . U . . .
H26A H 0.0988 0.2613 0.7752 0.095 Uiso 1 1 calc R U . . .
H26B H 0.1271 0.2803 0.8996 0.095 Uiso 1 1 calc R U . . .
H26C H 0.1544 0.2261 0.8426 0.095 Uiso 1 1 calc R U . . .
C27 C 0.1308(3) 0.4102(2) 1.0587(4) 0.0286(13) Uani 1 1 d . U . . .
C28 C 0.1090(3) 0.4692(2) 1.0441(5) 0.0428(16) Uani 1 1 d . U . . .
H28A H 0.1402 0.4896 1.0023 0.064 Uiso 1 1 calc R U . . .
H28B H 0.1059 0.4860 1.1194 0.064 Uiso 1 1 calc R U . . .
H28C H 0.0669 0.4702 1.0011 0.064 Uiso 1 1 calc R U . . .
C29 C 0.1976(3) 0.4073(3) 1.1195(5) 0.0463(17) Uani 1 1 d . U . . .
H29A H 0.2119 0.3688 1.1236 0.070 Uiso 1 1 calc R U . . .
H29B H 0.1965 0.4221 1.1969 0.070 Uiso 1 1 calc R U . . .
H29C H 0.2275 0.4289 1.0771 0.070 Uiso 1 1 calc R U . . .
C30 C 0.0844(4) 0.3767(3) 1.1216(6) 0.0517(19) Uani 1 1 d . U . . .
H30A H 0.0420 0.3773 1.0794 0.078 Uiso 1 1 calc R U . . .
H30B H 0.0812 0.3922 1.1980 0.078 Uiso 1 1 calc R U . . .
H30C H 0.0998 0.3386 1.1285 0.078 Uiso 1 1 calc R U . . .
C31 C 0.0513(3) 0.4415(3) 0.6996(5) 0.0339(14) Uani 1 1 d . U . . .
C32 C 0.0632(3) 0.4253(3) 0.5780(5) 0.0486(18) Uani 1 1 d . U . . .
H32A H 0.0219 0.4215 0.5328 0.073 Uiso 1 1 calc R U . . .
H32B H 0.0863 0.3902 0.5786 0.073 Uiso 1 1 calc R U . . .
H32C H 0.0889 0.4539 0.5441 0.073 Uiso 1 1 calc R U . . .
C33 C 0.0124(3) 0.3975(3) 0.7561(6) 0.0443(17) Uani 1 1 d . U . . .
H33A H -0.0302 0.3945 0.7152 0.066 Uiso 1 1 calc R U . . .
H33B H 0.0078 0.4078 0.8358 0.066 Uiso 1 1 calc R U . . .
H33C H 0.0347 0.3621 0.7536 0.066 Uiso 1 1 calc R U . . .
C34 C 0.0184(3) 0.4966(3) 0.7014(5) 0.0453(15) Uani 1 1 d . U . . .
H34A H 0.0439 0.5240 0.6634 0.068 Uiso 1 1 calc R U . . .
H34B H 0.0144 0.5078 0.7808 0.068 Uiso 1 1 calc R U . . .
H34C H -0.0244 0.4939 0.6613 0.068 Uiso 1 1 calc R U . . .
C35 C 0.3565(3) 0.4353(3) 0.5608(5) 0.055(2) Uani 1 1 d . U . . .
H35A H 0.3841 0.4042 0.5888 0.066 Uiso 0.51(3) 1 calc R U P C 1
H35B H 0.3824 0.4695 0.5648 0.066 Uiso 0.51(3) 1 calc R U P C 1
H35C H 0.3942 0.4201 0.6070 0.066 Uiso 0.49(3) 1 calc R U P C 2
H35D H 0.3683 0.4712 0.5283 0.066 Uiso 0.49(3) 1 calc R U P C 2
C38 C 0.2449(3) 0.4302(3) 0.5576(5) 0.0489(19) Uani 1 1 d . U . . .
H38A H 0.2254 0.4647 0.5267 0.059 Uiso 0.51(3) 1 calc R U P C 1
H38B H 0.2129 0.4101 0.5999 0.059 Uiso 0.51(3) 1 calc R U P C 1
H38C H 0.2146 0.4615 0.5603 0.059 Uiso 0.49(3) 1 calc R U P C 2
H38D H 0.2234 0.3964 0.5828 0.059 Uiso 0.49(3) 1 calc R U P C 2
C39 C 0.2251(3) 0.5941(3) 1.0096(5) 0.0346(15) Uani 1 1 d . U . . .
H39A H 0.2669 0.6131 1.0256 0.042 Uiso 0.60(3) 1 calc R U P D 1
H39B H 0.2188 0.5678 1.0721 0.042 Uiso 0.60(3) 1 calc R U P D 1
H39C H 0.2558 0.6253 1.0101 0.042 Uiso 0.40(3) 1 calc R U P D 2
H39D H 0.2401 0.5682 1.0711 0.042 Uiso 0.40(3) 1 calc R U P D 2
C42 C 0.1625(3) 0.5802(2) 0.8362(5) 0.0263(14) Uani 1 1 d . U . . .
H42A H 0.1433 0.5466 0.8004 0.032 Uiso 0.60(3) 1 calc R U P D 1
H42B H 0.1705 0.6067 0.7749 0.032 Uiso 0.60(3) 1 calc R U P D 1
H42C H 0.1331 0.5482 0.8297 0.032 Uiso 0.40(3) 1 calc R U P D 2
H42D H 0.1699 0.5938 0.7588 0.032 Uiso 0.40(3) 1 calc R U P D 2
Ce1 Ce 0.30005(2) 0.50173(2) 0.80717(2) 0.01419(8) Uani 1 1 d . U . . .
O1 O 0.40524(16) 0.46482(15) 0.8075(3) 0.0194(8) Uani 1 1 d . U . . .
O2 O 0.64099(16) 0.46552(15) 1.0245(3) 0.0244(9) Uani 1 1 d . U . . .
O3 O 0.29330(17) 0.56847(14) 0.6757(3) 0.0195(8) Uani 1 1 d . U . . .
O4 O 0.37550(17) 0.59053(16) 0.5269(3) 0.0284(9) Uani 1 1 d . U . . .
O5 O 0.28536(16) 0.66598(14) 0.5681(3) 0.0182(8) Uani 1 1 d . U . . .
O6 O 0.25688(18) 0.57846(15) 0.4501(3) 0.0241(9) Uani 1 1 d . U . . .
O7 O 0.22873(17) 0.43729(15) 0.8518(3) 0.0217(9) Uani 1 1 d . U . . .
O8 O 0.16256(18) 0.35224(16) 0.7502(3) 0.0319(10) Uani 1 1 d . U . . .
O9 O 0.13321(18) 0.38408(16) 0.9491(3) 0.0281(10) Uani 1 1 d . U . . .
O10 O 0.11296(18) 0.44906(16) 0.7626(3) 0.0322(10) Uani 1 1 d . U . . .
O11 O 0.30186(17) 0.44056(16) 0.6278(3) 0.0265(9) Uani 1 1 d . U . . .
O12 O 0.22226(17) 0.56676(15) 0.9007(3) 0.0213(9) Uani 1 1 d . U . . .
Si1 Si 0.30215(7) 0.60066(6) 0.56056(11) 0.0171(3) Uani 1 1 d . U . . .
Si2 Si 0.16222(7) 0.40665(7) 0.83233(12) 0.0193(4) Uani 1 1 d . U . . .
C13 C 0.481(2) 0.633(3) 0.481(4) 0.047(8) Uani 0.16(3) 1 d . U P E 1
H13A H 0.5091 0.6385 0.4191 0.071 Uiso 0.16(3) 1 calc R U P E 1
H13B H 0.5020 0.6086 0.5390 0.071 Uiso 0.16(3) 1 calc R U P E 1
H13C H 0.4709 0.6681 0.5152 0.071 Uiso 0.16(3) 1 calc R U P E 1
C36 C 0.3278(10) 0.4243(14) 0.4344(16) 0.055(6) Uani 0.51(3) 1 d . U P C 1
H36A H 0.3161 0.4590 0.3938 0.065 Uiso 0.51(3) 1 calc R U P C 1
H36B H 0.3579 0.4031 0.3902 0.065 Uiso 0.51(3) 1 calc R U P C 1
C37 C 0.2712(10) 0.3922(12) 0.4564(14) 0.047(5) Uani 0.51(3) 1 d . U P C 1
H37A H 0.2825 0.3546 0.4832 0.057 Uiso 0.51(3) 1 calc R U P C 1
H37B H 0.2400 0.3903 0.3885 0.057 Uiso 0.51(3) 1 calc R U P C 1
C40 C 0.1678(6) 0.6369(8) 0.9953(15) 0.033(4) Uani 0.60(3) 1 d . U P D 1
H40A H 0.1502 0.6452 1.0694 0.040 Uiso 0.60(3) 1 calc R U P D 1
H40B H 0.1813 0.6716 0.9600 0.040 Uiso 0.60(3) 1 calc R U P D 1
C41 C 0.1180(7) 0.6044(8) 0.9135(12) 0.036(4) Uani 0.60(3) 1 d . U P D 1
H41A H 0.0951 0.5759 0.9548 0.043 Uiso 0.60(3) 1 calc R U P D 1
H41B H 0.0864 0.6293 0.8726 0.043 Uiso 0.60(3) 1 calc R U P D 1
C103 C 0.0624(18) 0.7520(12) 0.540(2) 0.104(8) Uani 0.59(4) 1 d . U P A 1
H10I H 0.1020 0.7416 0.5037 0.125 Uiso 0.59(4) 1 calc R U P A 1
H10J H 0.0456 0.7868 0.5057 0.125 Uiso 0.59(4) 1 calc R U P A 1
O100 O 0.0432(19) 0.7171(10) 0.7180(15) 0.144(9) Uani 0.59(4) 1 d . U P A 1
C10A C 0.0315(16) 0.7679(11) 0.556(2) 0.071(6) Uani 0.41(4) 1 d . U P A 2
H10C H 0.0541 0.7860 0.4947 0.085 Uiso 0.41(4) 1 calc R U P A 2
H10D H -0.0067 0.7898 0.5722 0.085 Uiso 0.41(4) 1 calc R U P A 2
C13A C 0.4749(4) 0.5958(8) 0.4486(9) 0.062(4) Uani 0.84(3) 1 d . U P E 2
H13D H 0.4889 0.6237 0.5056 0.092 Uiso 0.84(3) 1 calc R U P E 2
H13E H 0.4970 0.6018 0.3789 0.092 Uiso 0.84(3) 1 calc R U P E 2
H13F H 0.4854 0.5591 0.4791 0.092 Uiso 0.84(3) 1 calc R U P E 2
C36A C 0.3326(8) 0.3957(11) 0.4683(16) 0.040(5) Uani 0.49(3) 1 d . U P C 2
H36C H 0.3291 0.3576 0.4970 0.048 Uiso 0.49(3) 1 calc R U P C 2
H36D H 0.3592 0.3964 0.4021 0.048 Uiso 0.49(3) 1 calc R U P C 2
C37A C 0.2657(9) 0.4231(14) 0.4412(14) 0.047(5) Uani 0.49(3) 1 d . U P C 2
H37C H 0.2695 0.4588 0.4018 0.056 Uiso 0.49(3) 1 calc R U P C 2
H37D H 0.2362 0.3988 0.3943 0.056 Uiso 0.49(3) 1 calc R U P C 2
C40A C 0.1607(9) 0.6144(10) 1.0289(17) 0.023(4) Uani 0.40(3) 1 d . U P D 2
H40C H 0.1347 0.5857 1.0637 0.028 Uiso 0.40(3) 1 calc R U P D 2
H40D H 0.1627 0.6475 1.0783 0.028 Uiso 0.40(3) 1 calc R U P D 2
C41A C 0.1352(13) 0.6274(12) 0.9126(18) 0.035(6) Uani 0.40(3) 1 d . U P D 2
H41C H 0.1502 0.6641 0.8890 0.042 Uiso 0.40(3) 1 calc R U P D 2
H41D H 0.0876 0.6272 0.9066 0.042 Uiso 0.40(3) 1 calc R U P D 2
O10A O 0.0787(11) 0.6972(9) 0.6962(18) 0.082(6) Uani 0.41(4) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C101 O100 1.366(17) . ?
C101 O10A 1.446(19) . ?
C101 C102 1.502(10) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 C103 1.467(19) . ?
C102 C10A 1.53(3) . ?
C102 H10R 0.9900 . ?
C102 H10S 0.9900 . ?
C102 H10T 0.9900 . ?
C102 H10U 0.9900 . ?
C104 O100 1.39(2) . ?
C104 C103 1.43(2) . ?
C104 C10A 1.50(3) . ?
C104 O10A 1.53(2) . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C104 H10M 0.9900 . ?
C104 H10N 0.9900 . ?
O1_2 C4_2 1.541(17) . ?
O1_2 C1_2 1.576(19) . ?
C1_2 C2_2 1.436(16) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 C3_2 1.427(15) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.390(15) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
O1_1 C1_1 1.576(17) . ?
O1_1 C4_1 1.583(17) . ?
C1_1 C2_1 1.409(15) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.410(15) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.404(15) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C1 O1 1.285(6) . ?
C1 C2 1.436(7) . ?
C1 C6 1.440(7) . ?
C2 C3 1.379(7) . ?
C2 C7 1.499(7) . ?
C3 C4 1.437(7) . ?
C3 C8 1.505(7) . ?
C4 O2 1.286(6) . ?
C4 C5 1.442(7) . ?
C5 C6 1.360(7) . ?
C5 C9 1.507(7) . ?
C6 C10 1.502(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10O 0.9800 . ?
C10 H10P 0.9800 . ?
C10 H10Q 0.9800 . ?
C11 O4 1.440(6) . ?
C11 C13A 1.465(10) . ?
C11 C14 1.514(9) . ?
C11 C12 1.536(10) . ?
C11 C13 1.84(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O5 1.439(6) . ?
C15 C17 1.510(8) . ?
C15 C16 1.521(8) . ?
C15 C18 1.525(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 O6 1.435(6) . ?
C19 C22 1.513(7) . ?
C19 C20 1.516(8) . ?
C19 C21 1.526(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O8 1.447(7) . ?
C23 C24 1.508(9) . ?
C23 C26 1.517(9) . ?
C23 C25 1.522(9) . ?
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 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O9 1.439(6) . ?
C27 C30 1.501(8) . ?
C27 C28 1.508(8) . ?
C27 C29 1.517(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O10 1.445(6) . ?
C31 C34 1.506(9) . ?
C31 C32 1.519(8) . ?
C31 C33 1.523(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O11 1.439(7) . ?
C35 C36A 1.506(16) . ?
C35 C36 1.579(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C38 O11 1.416(7) . ?
C38 C37A 1.476(17) . ?
C38 C37 1.632(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C39 O12 1.438(6) . ?
C39 C40A 1.466(18) . ?
C39 C40 1.583(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C42 O12 1.446(6) . ?
C42 C41 1.468(14) . ?
C42 C41A 1.59(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
Ce1 O3 2.235(3) . ?
Ce1 O7 2.249(3) . ?
Ce1 O1 2.370(3) . ?
Ce1 O2 2.382(3) 3_667 ?
Ce1 O12 2.571(3) . ?
Ce1 O11 2.579(3) . ?
O2 Ce1 2.382(3) 3_667 ?
O3 Si1 1.584(3) . ?
O4 Si1 1.628(4) . ?
O5 Si1 1.629(4) . ?
O6 Si1 1.635(4) . ?
O7 Si2 1.575(4) . ?
O8 Si2 1.636(4) . ?
O9 Si2 1.635(4) . ?
O10 Si2 1.630(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C36 C37 1.45(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C40 C41 1.57(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C36A C37A 1.55(3) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C40A C41A 1.46(3) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?

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
O100 C101 C102 106.6(10) . . ?
O10A C101 C102 105.1(10) . . ?
O100 C101 H10A 110.4 . . ?
C102 C101 H10A 110.4 . . ?
O100 C101 H10B 110.4 . . ?
C102 C101 H10B 110.4 . . ?
H10A C101 H10B 108.6 . . ?
O10A C101 H10E 110.7 . . ?
C102 C101 H10E 110.7 . . ?
O10A C101 H10F 110.7 . . ?
C102 C101 H10F 110.7 . . ?
H10E C101 H10F 108.8 . . ?
C103 C102 C101 104.0(11) . . ?
C101 C102 C10A 103.7(12) . . ?
C103 C102 H10R 111.0 . . ?
C101 C102 H10R 111.0 . . ?
C103 C102 H10S 111.0 . . ?
C101 C102 H10S 111.0 . . ?
H10R C102 H10S 109.0 . . ?
C101 C102 H10T 111.0 . . ?
C10A C102 H10T 111.0 . . ?
C101 C102 H10U 111.0 . . ?
C10A C102 H10U 111.0 . . ?
H10T C102 H10U 109.0 . . ?
O100 C104 C103 110.6(13) . . ?
C10A C104 O10A 113.5(13) . . ?
O100 C104 H10K 109.5 . . ?
C103 C104 H10K 109.5 . . ?
O100 C104 H10L 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10K C104 H10L 108.1 . . ?
C10A C104 H10M 108.9 . . ?
O10A C104 H10M 108.9 . . ?
C10A C104 H10N 108.9 . . ?
O10A C104 H10N 108.9 . . ?
H10M C104 H10N 107.7 . . ?
C4_2 O1_2 C1_2 98.7(16) . . ?
C2_2 C1_2 O1_2 99.2(15) . . ?
C2_2 C1_2 H1A_2 111.9 . . ?
O1_2 C1_2 H1A_2 111.9 . . ?
C2_2 C1_2 H1B_2 111.9 . . ?
O1_2 C1_2 H1B_2 111.9 . . ?
H1A_2 C1_2 H1B_2 109.6 . . ?
C3_2 C2_2 C1_2 107.7(15) . . ?
C3_2 C2_2 H2A_2 110.2 . . ?
C1_2 C2_2 H2A_2 110.2 . . ?
C3_2 C2_2 H2B_2 110.2 . . ?
C1_2 C2_2 H2B_2 110.2 . . ?
H2A_2 C2_2 H2B_2 108.5 . . ?
C4_2 C3_2 C2_2 110.5(13) . . ?
C4_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C4_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 108.1 . . ?
C3_2 C4_2 O1_2 103.1(12) . . ?
C3_2 C4_2 H4A_2 111.1 . . ?
O1_2 C4_2 H4A_2 111.1 . . ?
C3_2 C4_2 H4B_2 111.1 . . ?
O1_2 C4_2 H4B_2 111.1 . . ?
H4A_2 C4_2 H4B_2 109.1 . . ?
C1_1 O1_1 C4_1 104.6(13) . . ?
C2_1 C1_1 O1_1 99.9(13) . . ?
C2_1 C1_1 H1A_1 111.8 . . ?
O1_1 C1_1 H1A_1 111.8 . . ?
C2_1 C1_1 H1B_1 111.8 . . ?
O1_1 C1_1 H1B_1 111.8 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C1_1 C2_1 C3_1 112.3(14) . . ?
C1_1 C2_1 H2A_1 109.2 . . ?
C3_1 C2_1 H2A_1 109.2 . . ?
C1_1 C2_1 H2B_1 109.2 . . ?
C3_1 C2_1 H2B_1 109.2 . . ?
H2A_1 C2_1 H2B_1 107.9 . . ?
C4_1 C3_1 C2_1 110.5(13) . . ?
C4_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C4_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 108.1 . . ?
C3_1 C4_1 O1_1 103.7(12) . . ?
C3_1 C4_1 H4A_1 111.0 . . ?
O1_1 C4_1 H4A_1 111.0 . . ?
C3_1 C4_1 H4B_1 111.0 . . ?
O1_1 C4_1 H4B_1 111.0 . . ?
H4A_1 C4_1 H4B_1 109.0 . . ?
O1 C1 C2 119.9(5) . . ?
O1 C1 C6 120.0(5) . . ?
C2 C1 C6 119.9(4) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 C7 123.3(5) . . ?
C1 C2 C7 117.2(4) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 C8 123.8(5) . . ?
C4 C3 C8 116.4(4) . . ?
O2 C4 C3 120.0(5) . . ?
O2 C4 C5 119.9(5) . . ?
C3 C4 C5 119.8(4) . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 C9 121.8(5) . . ?
C4 C5 C9 118.4(5) . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 C10 122.0(5) . . ?
C1 C6 C10 117.9(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10O 109.5 . . ?
C6 C10 H10P 109.5 . . ?
H10O C10 H10P 109.5 . . ?
C6 C10 H10Q 109.5 . . ?
H10O C10 H10Q 109.5 . . ?
H10P C10 H10Q 109.5 . . ?
O4 C11 C13A 107.0(5) . . ?
O4 C11 C14 111.8(5) . . ?
C13A C11 C14 114.3(9) . . ?
O4 C11 C12 108.5(6) . . ?
C13A C11 C12 106.1(10) . . ?
C14 C11 C12 109.0(6) . . ?
O4 C11 C13 99.3(15) . . ?
C14 C11 C13 90(2) . . ?
C12 C11 C13 136(2) . . ?
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 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 C17 105.3(4) . . ?
O5 C15 C16 110.2(5) . . ?
C17 C15 C16 110.6(5) . . ?
O5 C15 C18 109.7(4) . . ?
C17 C15 C18 110.4(5) . . ?
C16 C15 C18 110.4(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 C22 106.0(5) . . ?
O6 C19 C20 109.2(5) . . ?
C22 C19 C20 110.1(4) . . ?
O6 C19 C21 110.3(4) . . ?
C22 C19 C21 110.3(5) . . ?
C20 C19 C21 110.9(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C23 C24 110.6(5) . . ?
O8 C23 C26 109.1(6) . . ?
C24 C23 C26 111.3(7) . . ?
O8 C23 C25 104.0(5) . . ?
C24 C23 C25 112.9(6) . . ?
C26 C23 C25 108.7(6) . . ?
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 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O9 C27 C30 105.5(5) . . ?
O9 C27 C28 110.4(4) . . ?
C30 C27 C28 111.8(5) . . ?
O9 C27 C29 107.8(5) . . ?
C30 C27 C29 110.3(5) . . ?
C28 C27 C29 110.8(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10 C31 C34 105.5(5) . . ?
O10 C31 C32 108.1(5) . . ?
C34 C31 C32 110.5(5) . . ?
O10 C31 C33 110.5(4) . . ?
C34 C31 C33 111.0(5) . . ?
C32 C31 C33 111.0(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C35 C36A 102.6(9) . . ?
O11 C35 C36 105.6(8) . . ?
O11 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
O11 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
O11 C35 H35C 111.2 . . ?
C36A C35 H35C 111.2 . . ?
O11 C35 H35D 111.2 . . ?
C36A C35 H35D 111.2 . . ?
H35C C35 H35D 109.2 . . ?
O11 C38 C37A 105.4(9) . . ?
O11 C38 C37 102.1(8) . . ?
O11 C38 H38A 111.3 . . ?
C37 C38 H38A 111.3 . . ?
O11 C38 H38B 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
O11 C38 H38C 110.7 . . ?
C37A C38 H38C 110.7 . . ?
O11 C38 H38D 110.7 . . ?
C37A C38 H38D 110.7 . . ?
H38C C38 H38D 108.8 . . ?
O12 C39 C40A 108.5(8) . . ?
O12 C39 C40 103.3(6) . . ?
O12 C39 H39A 111.1 . . ?
C40 C39 H39A 111.1 . . ?
O12 C39 H39B 111.1 . . ?
C40 C39 H39B 111.1 . . ?
H39A C39 H39B 109.1 . . ?
O12 C39 H39C 110.0 . . ?
C40A C39 H39C 110.0 . . ?
O12 C39 H39D 110.0 . . ?
C40A C39 H39D 110.0 . . ?
H39C C39 H39D 108.4 . . ?
O12 C42 C41 109.1(6) . . ?
O12 C42 C41A 101.6(9) . . ?
O12 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
O12 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O12 C42 H42C 111.5 . . ?
C41A C42 H42C 111.5 . . ?
O12 C42 H42D 111.5 . . ?
C41A C42 H42D 111.5 . . ?
H42C C42 H42D 109.3 . . ?
O3 Ce1 O7 131.15(12) . . ?
O3 Ce1 O1 106.55(12) . . ?
O7 Ce1 O1 111.41(13) . . ?
O3 Ce1 O2 109.34(13) . 3_667 ?
O7 Ce1 O2 110.36(12) . 3_667 ?
O1 Ce1 O2 72.90(11) . 3_667 ?
O3 Ce1 O12 80.83(12) . . ?
O7 Ce1 O12 82.98(12) . . ?
O1 Ce1 O12 147.82(11) . . ?
O2 Ce1 O12 75.11(11) 3_667 . ?
O3 Ce1 O11 81.88(12) . . ?
O7 Ce1 O11 80.82(12) . . ?
O1 Ce1 O11 73.25(11) . . ?
O2 Ce1 O11 146.12(11) 3_667 . ?
O12 Ce1 O11 138.77(11) . . ?
C1 O1 Ce1 148.1(3) . . ?
C4 O2 Ce1 145.6(3) . 3_667 ?
Si1 O3 Ce1 160.3(2) . . ?
C11 O4 Si1 131.2(3) . . ?
C15 O5 Si1 131.1(3) . . ?
C19 O6 Si1 132.3(3) . . ?
Si2 O7 Ce1 152.3(2) . . ?
C23 O8 Si2 130.1(4) . . ?
C27 O9 Si2 129.9(3) . . ?
C31 O10 Si2 132.7(4) . . ?
C38 O11 C35 109.3(4) . . ?
C38 O11 Ce1 120.9(3) . . ?
C35 O11 Ce1 124.0(3) . . ?
C39 O12 C42 109.6(4) . . ?
C39 O12 Ce1 132.8(3) . . ?
C42 O12 Ce1 117.6(3) . . ?
O3 Si1 O4 107.80(19) . . ?
O3 Si1 O5 113.25(19) . . ?
O4 Si1 O5 111.7(2) . . ?
O3 Si1 O6 114.5(2) . . ?
O4 Si1 O6 104.7(2) . . ?
O5 Si1 O6 104.55(18) . . ?
O7 Si2 O10 106.8(2) . . ?
O7 Si2 O9 114.5(2) . . ?
O10 Si2 O9 111.9(2) . . ?
O7 Si2 O8 115.1(2) . . ?
O10 Si2 O8 104.2(2) . . ?
O9 Si2 O8 104.0(2) . . ?
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 . . ?
C37 C36 C35 100.3(17) . . ?
C37 C36 H36A 111.7 . . ?
C35 C36 H36A 111.7 . . ?
C37 C36 H36B 111.7 . . ?
C35 C36 H36B 111.7 . . ?
H36A C36 H36B 109.5 . . ?
C36 C37 C38 98.6(17) . . ?
C36 C37 H37A 112.1 . . ?
C38 C37 H37A 112.1 . . ?
C36 C37 H37B 112.1 . . ?
C38 C37 H37B 112.1 . . ?
H37A C37 H37B 109.7 . . ?
C41 C40 C39 101.2(12) . . ?
C41 C40 H40A 111.5 . . ?
C39 C40 H40A 111.5 . . ?
C41 C40 H40B 111.5 . . ?
C39 C40 H40B 111.5 . . ?
H40A C40 H40B 109.4 . . ?
C42 C41 C40 99.2(11) . . ?
C42 C41 H41A 111.9 . . ?
C40 C41 H41A 111.9 . . ?
C42 C41 H41B 111.9 . . ?
C40 C41 H41B 111.9 . . ?
H41A C41 H41B 109.6 . . ?
C104 C103 C102 104.9(16) . . ?
C104 C103 H10I 110.8 . . ?
C102 C103 H10I 110.8 . . ?
C104 C103 H10J 110.8 . . ?
C102 C103 H10J 110.8 . . ?
H10I C103 H10J 108.8 . . ?
C101 O100 C104 108.5(15) . . ?
C104 C10A C102 98.6(17) . . ?
C104 C10A H10C 112.0 . . ?
C102 C10A H10C 112.0 . . ?
C104 C10A H10D 112.0 . . ?
C102 C10A H10D 112.0 . . ?
H10C C10A H10D 109.7 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C35 C36A C37A 96.7(16) . . ?
C35 C36A H36C 112.4 . . ?
C37A C36A H36C 112.4 . . ?
C35 C36A H36D 112.4 . . ?
C37A C36A H36D 112.4 . . ?
H36C C36A H36D 110.0 . . ?
C38 C37A C36A 100.6(16) . . ?
C38 C37A H37C 111.7 . . ?
C36A C37A H37C 111.7 . . ?
C38 C37A H37D 111.7 . . ?
C36A C37A H37D 111.7 . . ?
H37C C37A H37D 109.4 . . ?
C41A C40A C39 101.6(16) . . ?
C41A C40A H40C 111.5 . . ?
C39 C40A H40C 111.5 . . ?
C41A C40A H40D 111.5 . . ?
C39 C40A H40D 111.5 . . ?
H40C C40A H40D 109.3 . . ?
C40A C41A C42 104.5(16) . . ?
C40A C41A H41C 110.9 . . ?
C42 C41A H41C 110.9 . . ?
C40A C41A H41D 110.9 . . ?
C42 C41A H41D 110.9 . . ?
H41C C41A H41D 108.9 . . ?
C101 O10A C104 97.7(13) . . ?

_refine_diff_density_max         1.553
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.111


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-Me4hq_mo_dwbtsaduro
_database_code_depnum_ccdc_archive 'CCDC 2022473'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H120 Ce2 N6 O2 Si12'
_chemical_formula_weight         1406.79

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   24.645(6)
_cell_length_b                   22.211(6)
_cell_length_c                   17.381(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.237(3)
_cell_angle_gamma                90
_cell_volume                     8534(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3402
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      2.52

_exptl_crystal_colour            'metallic brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_primary    brown
_exptl_crystal_description       block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             2952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.252
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.762
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27701
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         24.810
_diffrn_reflns_theta_full        24.810
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7314
_reflns_number_gt                4887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT602_4-Me4hq_mo_dwbtsaduro 
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: This kind of compounds, with a "dumbbell-like"
          corpus, show this phenomenon.
;


_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+14.1447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7314
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.734
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.140


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[Ce3(bpad)(pasq)(Me2pz)6(thf)]_dwCeAntPyraz
_database_code_depnum_ccdc_archive 'CCDC 2022464'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H103 Ce3 N18 O5'
_chemical_formula_weight         1949.27

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7863(16)
_cell_length_b                   18.594(2)
_cell_length_c                   18.631(2)
_cell_angle_alpha                102.5253(19)
_cell_angle_beta                 90.9634(18)
_cell_angle_gamma                93.3308(18)
_cell_volume                     4314.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.218
_cell_measurement_theta_min      2.240

_exptl_crystal_description       Block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             1978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    1.619
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8267.
The λ/2 correction factor is 0.0000.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44336
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.403
_diffrn_reflns_theta_max         26.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17755
_reflns_number_gt                12592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17755
_refine_ls_number_parameters     1199
_refine_ls_number_restraints     273
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.8121(3) 0.3458(2) 0.3698(2) 0.0160(9) Uani 1 1 d . . . . .
C2 C 0.9178(3) 0.3133(2) 0.3538(2) 0.0132(9) Uani 1 1 d . . . . .
C1S C 0.1672(5) 0.6427(4) 0.1285(3) 0.075(2) Uani 1 1 d . . . . .
H1SA H 0.1334 0.6648 0.0916 0.113 Uiso 1 1 calc R U . . .
H1SB H 0.1180 0.6063 0.1427 0.113 Uiso 1 1 calc R U . . .
H1SC H 0.2294 0.6184 0.1077 0.113 Uiso 1 1 calc R U . . .
C3 C 1.0030(3) 0.3573(2) 0.3380(2) 0.0168(9) Uani 1 1 d . . . . .
H3 H 0.9969 0.4087 0.3420 0.020 Uiso 1 1 calc R U . . .
C2S C 0.2000(5) 0.7033(4) 0.1963(4) 0.0557(17) Uani 1 1 d . . . . .
C4 C 1.0956(3) 0.3264(2) 0.3165(2) 0.0251(11) Uani 1 1 d . . . . .
H4 H 1.1541 0.3566 0.3074 0.030 Uiso 1 1 calc R U . . .
C3S C 0.2762(4) 0.6921(4) 0.2454(4) 0.0632(19) Uani 1 1 d . . . . .
H3S H 0.3124 0.6480 0.2352 0.076 Uiso 1 1 calc R U . . .
C5 C 1.1035(3) 0.2514(3) 0.3081(3) 0.0324(12) Uani 1 1 d . . . . .
H5 H 1.1675 0.2301 0.2929 0.039 Uiso 1 1 calc R U . . .
C4S C 0.3006(5) 0.7452(4) 0.3104(4) 0.070(2) Uani 1 1 d . . . . .
H4S H 0.3538 0.7366 0.3432 0.084 Uiso 1 1 calc R U . . .
C6 C 1.0189(3) 0.2071(2) 0.3217(2) 0.0289(12) Uani 1 1 d . . . . .
H6 H 1.0245 0.1554 0.3150 0.035 Uiso 1 1 calc R U . . .
C5S C 0.2495(5) 0.8090(4) 0.3274(4) 0.0627(19) Uani 1 1 d . . . . .
H5S H 0.2648 0.8442 0.3721 0.075 Uiso 1 1 calc R U . . .
C7 C 0.9259(3) 0.2381(2) 0.3452(2) 0.0188(10) Uani 1 1 d . . . . .
C6S C 0.1756(5) 0.8204(4) 0.2780(4) 0.0642(18) Uani 1 1 d . . . . .
H6S H 0.1401 0.8648 0.2879 0.077 Uiso 1 1 calc R U . . .
C8 C 0.8297(3) 0.1889(2) 0.3521(2) 0.0211(10) Uani 1 1 d . . . . .
C7S C 0.1510(5) 0.7673(4) 0.2123(4) 0.0651(19) Uani 1 1 d . . . . .
H7S H 0.0992 0.7766 0.1789 0.078 Uiso 1 1 calc R U . . .
C9 C 0.7492(3) 0.2267(2) 0.4038(2) 0.0221(10) Uani 1 1 d . . . . .
C10 C 0.6783(4) 0.1869(3) 0.4388(2) 0.0376(13) Uani 1 1 d . . . . .
H10 H 0.6834 0.1352 0.4331 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6014(4) 0.2212(3) 0.4815(3) 0.0491(16) Uani 1 1 d . . . . .
H11 H 0.5546 0.1933 0.5056 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5918(4) 0.2961(3) 0.4894(2) 0.0402(14) Uani 1 1 d . . . . .
H12 H 0.5377 0.3196 0.5182 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6607(3) 0.3364(3) 0.4554(2) 0.0274(11) Uani 1 1 d . . . . .
H13 H 0.6544 0.3880 0.4612 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7406(3) 0.3022(2) 0.4119(2) 0.0208(10) Uani 1 1 d . . . . .
C15 C 0.7904(3) 0.5348(2) 0.4527(2) 0.0229(11) Uani 1 1 d . . . . .
C16 C 0.8444(3) 0.5153(2) 0.5100(2) 0.0254(11) Uani 1 1 d . . . . .
H16 H 0.8618 0.5462 0.5569 0.030 Uiso 1 1 calc R U . . .
C17 C 0.8678(3) 0.4438(2) 0.4867(2) 0.0219(10) Uani 1 1 d . . . . .
C18 C 0.9218(3) 0.3938(2) 0.5254(2) 0.0288(11) Uani 1 1 d . . . . .
H18A H 0.8698 0.3597 0.5407 0.043 Uiso 1 1 calc R U . . .
H18B H 0.9605 0.4231 0.5688 0.043 Uiso 1 1 calc R U . . .
H18C H 0.9708 0.3656 0.4922 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7471(4) 0.6070(2) 0.4493(2) 0.0313(12) Uani 1 1 d . . . . .
H19A H 0.8037 0.6413 0.4399 0.047 Uiso 1 1 calc R U . . .
H19B H 0.7155 0.6278 0.4963 0.047 Uiso 1 1 calc R U . . .
H19C H 0.6936 0.5994 0.4096 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6005(3) 0.3495(2) 0.1041(2) 0.0155(9) Uani 1 1 d . . . . .
C26 C 0.6246(3) 0.2793(2) 0.0489(2) 0.0164(9) Uani 1 1 d . . . . .
C27 C 0.7265(3) 0.2720(2) 0.0241(2) 0.0164(9) Uani 1 1 d . . . . .
H27 H 0.7789 0.3106 0.0414 0.020 Uiso 1 1 calc R U . . .
C28 C 0.7518(3) 0.2091(2) -0.0254(2) 0.0203(10) Uani 1 1 d . . . . .
H28 H 0.8218 0.2041 -0.0411 0.024 Uiso 1 1 calc R U . . .
C29 C 0.6759(3) 0.1534(2) -0.0523(2) 0.0237(10) Uani 1 1 d . . . . .
H29 H 0.6928 0.1115 -0.0883 0.028 Uiso 1 1 calc R U . . .
C30 C 0.5755(3) 0.1587(2) -0.0268(2) 0.0241(11) Uani 1 1 d . . . . .
H30 H 0.5239 0.1197 -0.0442 0.029 Uiso 1 1 calc R U . . .
C31 C 0.5493(3) 0.2214(2) 0.0245(2) 0.0202(10) Uani 1 1 d . . . . .
C32 C 0.4397(3) 0.2256(3) 0.0514(2) 0.0248(11) Uani 1 1 d . . . . .
C33 C 0.4096(3) 0.2973(2) 0.0942(2) 0.0216(10) Uani 1 1 d . . . . .
C34 C 0.3047(3) 0.3059(3) 0.1117(2) 0.0294(12) Uani 1 1 d . . . . .
H34 H 0.2543 0.2657 0.0961 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2739(3) 0.3720(3) 0.1513(2) 0.0345(13) Uani 1 1 d . . . . .
H35 H 0.2027 0.3771 0.1642 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3473(3) 0.4317(3) 0.1726(2) 0.0271(11) Uani 1 1 d . . . . .
H36 H 0.3260 0.4778 0.1992 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4505(3) 0.4236(2) 0.1550(2) 0.0211(10) Uani 1 1 d . . . . .
H37 H 0.5002 0.4645 0.1696 0.025 Uiso 1 1 calc R U . . .
C38 C 0.4835(3) 0.3571(2) 0.1163(2) 0.0181(10) Uani 1 1 d . . . . .
C39 C 0.6137(3) 0.4299(2) 0.0070(2) 0.0203(10) Uani 1 1 d . . . . .
C40 C 0.6566(3) 0.4994(2) 0.0091(2) 0.0241(11) Uani 1 1 d . . . . .
H40 H 0.6528 0.5259 -0.0290 0.029 Uiso 1 1 calc R U . . .
C41 C 0.7073(3) 0.5239(2) 0.0782(2) 0.0203(10) Uani 1 1 d . . . . .
C42 C 0.7666(3) 0.5964(2) 0.1074(2) 0.0297(11) Uani 1 1 d . . . . .
H42A H 0.7834 0.6014 0.1598 0.045 Uiso 1 1 calc R U . . .
H42B H 0.7235 0.6366 0.1009 0.045 Uiso 1 1 calc R U . . .
H42C H 0.8315 0.5987 0.0806 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5504(4) 0.3783(2) -0.0524(2) 0.0287(11) Uani 1 1 d . . . . .
H43A H 0.5911 0.3360 -0.0730 0.043 Uiso 1 1 calc R U . . .
H43B H 0.5326 0.4041 -0.0912 0.043 Uiso 1 1 calc R U . . .
H43C H 0.4859 0.3610 -0.0321 0.043 Uiso 1 1 calc R U . . .
C44 C 0.9114(3) 0.6474(2) 0.2966(2) 0.0203(10) Uani 1 1 d . . . . .
C45 C 1.0179(3) 0.6372(2) 0.2985(2) 0.0215(10) Uani 1 1 d . . . . .
H45 H 1.0736 0.6744 0.3075 0.026 Uiso 1 1 calc R U . . .
C46 C 1.0261(3) 0.5611(2) 0.2846(2) 0.0196(10) Uani 1 1 d . . . . .
C47 C 1.1212(3) 0.5179(3) 0.2774(3) 0.0317(12) Uani 1 1 d . . . . .
H47A H 1.1505 0.5182 0.3265 0.048 Uiso 1 1 calc R U . . .
H47B H 1.1735 0.5402 0.2495 0.048 Uiso 1 1 calc R U . . .
H47C H 1.1024 0.4670 0.2516 0.048 Uiso 1 1 calc R U . . .
C48 C 0.8572(4) 0.7170(2) 0.3061(3) 0.0340(12) Uani 1 1 d . . . . .
H48A H 0.7813 0.7061 0.3061 0.051 Uiso 1 1 calc R U . . .
H48B H 0.8742 0.7412 0.2656 0.051 Uiso 1 1 calc R U . . .
H48C H 0.8802 0.7499 0.3529 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5400(3) 0.5985(2) 0.2873(2) 0.0235(11) Uani 1 1 d . . . . .
C50 C 0.4627(3) 0.5813(2) 0.3325(2) 0.0248(11) Uani 1 1 d . . . . .
H50 H 0.4052 0.6097 0.3499 0.030 Uiso 1 1 calc R U . . .
C51 C 0.4861(3) 0.5137(2) 0.3475(2) 0.0253(11) Uani 1 1 d . . . . .
C52 C 0.4290(4) 0.4688(3) 0.3941(3) 0.0395(13) Uani 1 1 d . . . . .
H52A H 0.3758 0.4350 0.3638 0.059 Uiso 1 1 calc R U . . .
H52B H 0.3951 0.5017 0.4340 0.059 Uiso 1 1 calc R U . . .
H52C H 0.4789 0.4402 0.4150 0.059 Uiso 1 1 calc R U . . .
C53 C 0.5581(4) 0.6652(3) 0.2546(3) 0.0358(13) Uani 1 1 d . . . . .
H53A H 0.5762 0.7087 0.2939 0.054 Uiso 1 1 calc R U . . .
H53B H 0.4942 0.6730 0.2283 0.054 Uiso 1 1 calc R U . . .
H53C H 0.6156 0.6574 0.2202 0.054 Uiso 1 1 calc R U . . .
C54 C 0.9558(3) 0.3897(2) 0.1127(2) 0.0199(10) Uani 1 1 d . . . . .
C55 C 1.0131(3) 0.3303(2) 0.0847(2) 0.0212(10) Uani 1 1 d . . . . .
H55 H 1.0662 0.3280 0.0494 0.025 Uiso 1 1 calc R U . . .
C56 C 0.9776(3) 0.2747(2) 0.1184(2) 0.0205(10) Uani 1 1 d . . . . .
C57 C 1.0157(4) 0.1995(2) 0.1130(3) 0.0320(12) Uani 1 1 d . . . . .
H57A H 1.0871 0.2037 0.1341 0.048 Uiso 1 1 calc R U . . .
H57B H 1.0156 0.1736 0.0613 0.048 Uiso 1 1 calc R U . . .
H57C H 0.9694 0.1717 0.1402 0.048 Uiso 1 1 calc R U . . .
C58 C 0.9624(3) 0.4634(2) 0.0935(2) 0.0293(11) Uani 1 1 d . . . . .
H58A H 0.9093 0.4643 0.0552 0.044 Uiso 1 1 calc R U . . .
H58B H 1.0322 0.4729 0.0753 0.044 Uiso 1 1 calc R U . . .
H58C H 0.9499 0.5015 0.1373 0.044 Uiso 1 1 calc R U . . .
C59 C 1.0566(3) -0.0065(2) 0.1802(2) 0.0257(11) Uani 1 1 d . . . . .
C60 C 1.0584(4) -0.0813(3) 0.1485(2) 0.0301(11) Uani 1 1 d . . . . .
H60 H 1.1186 -0.1087 0.1370 0.036 Uiso 1 1 calc R U . . .
C61 C 0.9553(4) -0.1075(2) 0.1369(2) 0.0264(11) Uani 1 1 d . . . . .
C62 C 0.9081(4) -0.1839(3) 0.1037(3) 0.0430(14) Uani 1 1 d . . . . .
H62A H 0.8910 -0.2098 0.1429 0.065 Uiso 1 1 calc R U . . .
H62B H 0.9585 -0.2113 0.0711 0.065 Uiso 1 1 calc R U . . .
H62C H 0.8441 -0.1802 0.0753 0.065 Uiso 1 1 calc R U . . .
C63 C 1.1475(3) 0.0492(3) 0.2029(3) 0.0397(13) Uani 1 1 d . . . . .
H63A H 1.1288 0.0971 0.1942 0.060 Uiso 1 1 calc R U . . .
H63B H 1.2083 0.0329 0.1739 0.060 Uiso 1 1 calc R U . . .
H63C H 1.1645 0.0540 0.2552 0.060 Uiso 1 1 calc R U . . .
C64 C 0.7717(3) 0.0539(2) 0.0623(2) 0.0196(10) Uani 1 1 d . . . . .
C65 C 0.6779(3) 0.0105(2) 0.0568(2) 0.0225(10) Uani 1 1 d . . . . .
H65 H 0.6613 -0.0382 0.0222 0.027 Uiso 1 1 calc R U . . .
C66 C 0.6070(3) 0.0537(2) 0.1008(2) 0.0194(10) Uani 1 1 d . . . . .
C67 C 0.4941(3) 0.0373(2) 0.1124(2) 0.0288(12) Uani 1 1 d . . . . .
H67A H 0.4873 0.0075 0.1497 0.043 Uiso 1 1 calc R U . . .
H67B H 0.4606 0.0099 0.0660 0.043 Uiso 1 1 calc R U . . .
H67C H 0.4602 0.0837 0.1290 0.043 Uiso 1 1 calc R U . . .
C68 C 0.8698(3) 0.0352(2) 0.0227(2) 0.0288(11) Uani 1 1 d . . . . .
H68A H 0.9287 0.0417 0.0583 0.043 Uiso 1 1 calc R U . . .
H68B H 0.8824 0.0678 -0.0115 0.043 Uiso 1 1 calc R U . . .
H68C H 0.8628 -0.0162 -0.0047 0.043 Uiso 1 1 calc R U . . .
C69 C 0.5828(4) -0.1304(2) 0.2002(2) 0.0288(12) Uani 1 1 d . . . . .
C70 C 0.4933(4) -0.1151(3) 0.2401(3) 0.0378(13) Uani 1 1 d . . . . .
H70 H 0.4348 -0.1483 0.2426 0.045 Uiso 1 1 calc R U . . .
C71 C 0.5065(4) -0.0413(3) 0.2757(3) 0.0379(13) Uani 1 1 d . . . . .
C72 C 0.4340(5) 0.0054(3) 0.3252(3) 0.069(2) Uani 1 1 d . . . . .
H72A H 0.4750 0.0443 0.3601 0.104 Uiso 1 1 calc R U . . .
H72B H 0.3927 -0.0254 0.3523 0.104 Uiso 1 1 calc R U . . .
H72C H 0.3868 0.0279 0.2957 0.104 Uiso 1 1 calc R U . . .
C73 C 0.6135(4) -0.1998(2) 0.1521(3) 0.0389(13) Uani 1 1 d . . . . .
H73A H 0.6410 -0.1894 0.1064 0.058 Uiso 1 1 calc R U . . .
H73B H 0.5522 -0.2348 0.1407 0.058 Uiso 1 1 calc R U . . .
H73C H 0.6677 -0.2210 0.1774 0.058 Uiso 1 1 calc R U . . .
C76 C 0.3916(4) 0.2751(3) 0.3081(3) 0.0541(17) Uani 1 1 d . . . . .
H76A H 0.3361 0.2959 0.2826 0.065 Uiso 1 1 calc R U . . .
H76B H 0.3809 0.2882 0.3617 0.065 Uiso 1 1 calc R U . . .
C111 C 0.3901(3) 0.1915(3) 0.2807(3) 0.0440(15) Uani 1 1 d . . . . .
H11A H 0.3509 0.1656 0.3140 0.053 Uiso 1 1 calc R U . . .
H11B H 0.3586 0.1759 0.2304 0.053 Uiso 1 1 calc R U . . .
C6AA C 0.5048(3) 0.1774(2) 0.2816(3) 0.0296(12) Uani 1 1 d . . . . .
H6AA H 0.5303 0.1765 0.3319 0.035 Uiso 1 1 calc R U . . .
H6AB H 0.5184 0.1300 0.2481 0.035 Uiso 1 1 calc R U . . .
C7BA C 0.4987(3) 0.3037(2) 0.2902(2) 0.0260(11) Uani 1 1 d . . . . .
H7BA H 0.4925 0.3369 0.2556 0.031 Uiso 1 1 calc R U . . .
H7BB H 0.5365 0.3313 0.3355 0.031 Uiso 1 1 calc R U . . .
Ce1 Ce 0.75173(2) 0.46087(2) 0.25212(2) 0.01497(6) Uani 1 1 d . . . . .
Ce2 Ce 0.73281(2) 0.24669(2) 0.20095(2) 0.01262(6) Uani 1 1 d . . . . .
Ce3 Ce 0.76728(2) 0.03526(2) 0.21249(2) 0.01756(7) Uani 1 1 d . . . . .
N1 N 0.8289(2) 0.42266(18) 0.41589(17) 0.0176(8) Uani 1 1 d . . . . .
N2 N 0.7799(2) 0.47801(18) 0.39436(18) 0.0179(8) Uani 1 1 d . . . . .
N3 N 0.8633(3) 0.12473(19) 0.38150(19) 0.0303(10) Uani 1 1 d . . . . .
N4 N 0.8450(3) 0.05441(19) 0.3415(2) 0.0292(10) Uani 1 1 d . . . . .
N5 N 0.6405(2) 0.41434(17) 0.07307(17) 0.0146(8) Uani 1 1 d . . . . .
N6 N 0.6969(3) 0.47207(18) 0.11767(18) 0.0186(8) Uani 1 1 d . . . . .
N7 N 0.9292(3) 0.52746(18) 0.27508(18) 0.0199(8) Uani 1 1 d . . . . .
N8 N 0.8582(3) 0.58082(18) 0.28245(19) 0.0205(8) Uani 1 1 d . . . . .
N9 N 0.6063(3) 0.54430(19) 0.27481(19) 0.0206(8) Uani 1 1 d . . . . .
N10 N 0.5734(3) 0.49090(19) 0.31196(18) 0.0207(8) Uani 1 1 d . . . . .
N11 N 0.8865(2) 0.37243(18) 0.16116(18) 0.0190(8) Uani 1 1 d . . . . .
N12 N 0.9000(3) 0.29942(19) 0.16429(18) 0.0192(8) Uani 1 1 d . . . . .
N13 N 0.9561(3) 0.0113(2) 0.1882(2) 0.0272(9) Uani 1 1 d . . . . .
N14 N 0.8928(3) -0.05194(19) 0.16068(19) 0.0248(9) Uani 1 1 d . . . . .
N15 N 0.7613(2) 0.11877(18) 0.11077(17) 0.0170(8) Uani 1 1 d . . . . .
N16 N 0.6581(2) 0.11848(18) 0.13528(17) 0.0164(8) Uani 1 1 d . . . . .
N17 N 0.6467(3) -0.06905(19) 0.21210(19) 0.0237(9) Uani 1 1 d . . . . .
N18 N 0.6003(3) -0.0131(2) 0.2590(2) 0.0308(10) Uani 1 1 d . . . . .
O1 O 0.76303(19) 0.34826(14) 0.30288(13) 0.0145(6) Uani 1 1 d . . . . .
O2 O 0.7828(2) 0.16237(15) 0.28154(14) 0.0175(6) Uani 1 1 d . . . . .
O3 O 0.65215(19) 0.35107(14) 0.16998(13) 0.0141(6) Uani 1 1 d . . . . .
O4 O 0.3780(2) 0.17125(17) 0.03721(17) 0.0358(9) Uani 1 1 d . . . . .
O5 O 0.5542(2) 0.23893(16) 0.25667(15) 0.0242(7) Uani 1 1 d . . . . .
C20 C 0.9000(6) 0.1261(4) 0.4505(4) 0.0229(15) Uani 0.685(8) 1 d . U P A 1
C21 C 0.9106(6) 0.0538(4) 0.4517(4) 0.0302(16) Uani 0.685(8) 1 d . U P A 1
H21 H 0.9390 0.0356 0.4912 0.036 Uiso 0.685(8) 1 calc R U P A 1
C22 C 0.8724(7) 0.0118(4) 0.3850(4) 0.0281(17) Uani 0.685(8) 1 d . U P A 1
C23 C 0.8674(7) -0.0710(4) 0.3556(5) 0.036(2) Uani 0.685(8) 1 d . U P A 1
H14A H 0.8022 -0.0866 0.3266 0.055 Uiso 0.685(8) 1 calc R U P A 1
H14B H 0.8695 -0.0959 0.3968 0.055 Uiso 0.685(8) 1 calc R U P A 1
H14C H 0.9274 -0.0841 0.3244 0.055 Uiso 0.685(8) 1 calc R U P A 1
C24 C 0.9307(6) 0.1948(4) 0.5068(4) 0.0257(18) Uani 0.685(8) 1 d . U P A 1
H13A H 0.9830 0.2250 0.4866 0.038 Uiso 0.685(8) 1 calc R U P A 1
H13B H 0.9604 0.1816 0.5507 0.038 Uiso 0.685(8) 1 calc R U P A 1
H13C H 0.8687 0.2229 0.5200 0.038 Uiso 0.685(8) 1 calc R U P A 1
C15S C 0.6187(11) 0.9914(6) 0.4659(6) 0.070(4) Uani 0.5 1 d . . P B 1
H15A H 0.6361 0.9940 0.4154 0.104 Uiso 0.5 1 calc R U P B 1
H15B H 0.6440 1.0375 0.4996 0.104 Uiso 0.5 1 calc R U P B 1
H15C H 0.5426 0.9844 0.4692 0.104 Uiso 0.5 1 calc R U P B 1
C16S C 0.6687(11) 0.9294(9) 0.4858(8) 0.045(4) Uani 0.5 1 d . . P B 1
C17S C 0.6365(10) 0.8565(7) 0.4463(7) 0.041(3) Uani 0.5 1 d . . P B 1
H17S H 0.5862 0.8505 0.4070 0.049 Uiso 0.5 1 calc R U P B 1
C18S C 0.6767(13) 0.7937(11) 0.4637(8) 0.030(4) Uani 0.5 1 d . . P B 1
H18S H 0.6572 0.7453 0.4364 0.036 Uiso 0.5 1 calc R U P B 1
C19S C 0.7477(18) 0.8070(8) 0.5243(8) 0.051(5) Uani 0.5 1 d . . P B 1
H19S H 0.7713 0.7659 0.5413 0.062 Uiso 0.5 1 calc R U P B 1
C20S C 0.7838(12) 0.8754(7) 0.5593(7) 0.040(4) Uani 0.5 1 d . . P B 1
H20S H 0.8359 0.8824 0.5976 0.048 Uiso 0.5 1 calc R U P B 1
C21S C 0.7434(9) 0.9350(8) 0.5383(6) 0.030(3) Uani 0.5 1 d . . P B 1
H21S H 0.7701 0.9830 0.5625 0.036 Uiso 0.5 1 calc R U P B 1
C20A C 0.9502(14) 0.1242(9) 0.4347(10) 0.026(3) Uani 0.315(8) 1 d . U P A 2
C21A C 0.9750(14) 0.0537(8) 0.4312(8) 0.029(2) Uani 0.315(8) 1 d . U P A 2
H21A H 1.0194 0.0371 0.4648 0.034 Uiso 0.315(8) 1 calc R U P A 2
C22A C 0.9230(14) 0.0098(10) 0.3686(9) 0.028(3) Uani 0.315(8) 1 d . U P A 2
C23A C 0.9228(16) -0.0696(9) 0.3381(11) 0.034(4) Uani 0.315(8) 1 d . U P A 2
H23A H 0.9729 -0.0789 0.2984 0.051 Uiso 0.315(8) 1 calc R U P A 2
H23B H 0.8525 -0.0884 0.3185 0.051 Uiso 0.315(8) 1 calc R U P A 2
H23C H 0.9430 -0.0948 0.3768 0.051 Uiso 0.315(8) 1 calc R U P A 2
C24A C 0.9851(15) 0.1930(10) 0.4908(10) 0.031(4) Uani 0.315(8) 1 d . U P A 2
H24A H 0.9535 0.2356 0.4781 0.046 Uiso 0.315(8) 1 calc R U P A 2
H24B H 0.9628 0.1879 0.5396 0.046 Uiso 0.315(8) 1 calc R U P A 2
H24C H 1.0616 0.2004 0.4911 0.046 Uiso 0.315(8) 1 calc R U P A 2
C8S C 0.814(2) 0.9290(16) 0.5948(13) 0.072(6) Uani 0.25 1 d . U P C 2
H8S1 H 0.8411 0.8949 0.6231 0.108 Uiso 0.25 1 calc R U P C 2
H8S2 H 0.8729 0.9512 0.5720 0.108 Uiso 0.25 1 calc R U P C 2
H8S3 H 0.7790 0.9680 0.6277 0.108 Uiso 0.25 1 calc R U P C 2
C9S C 0.7437(15) 0.8907(12) 0.5403(9) 0.062(3) Uani 0.5 1 d D U P C 2
H9S H 0.780(4) 0.9167(19) 0.5849(18) 0.074 Uiso 0.25 1 d D U P D 2
C10S C 0.721(2) 0.8168(10) 0.5046(11) 0.065(4) Uani 0.5 1 d D U P C 2
H10S H 0.7453 0.7783 0.5255 0.078 Uiso 0.5 1 calc R U P C 2
C11S C 0.666(2) 0.8008(16) 0.4420(12) 0.065(4) Uani 0.5 1 d . U P C 2
H11S H 0.6500 0.7501 0.4207 0.078 Uiso 0.5 1 calc R U P C 2
C12S C 0.6326(15) 0.8492(9) 0.4064(8) 0.069(4) Uani 0.5 1 d . U P C 2
H12S H 0.5941 0.8352 0.3610 0.083 Uiso 0.5 1 calc R U P C 2
C13S C 0.6580(13) 0.9231(8) 0.4411(8) 0.069(3) Uani 0.5 1 d . U P C 2
H13S H 0.6353 0.9607 0.4183 0.083 Uiso 0.5 1 calc R U P C 2
C14S C 0.715(2) 0.9438(10) 0.5071(12) 0.062(3) Uani 0.5 1 d D U P C 2
H14S H 0.730(13) 0.9961(15) 0.523(12) 0.075 Uiso 0.25 1 d D U P E 2
C22S C 0.754(2) 1.0218(11) 0.5464(11) 0.047(5) Uani 0.25 1 d . U P C 2
H22A H 0.7301 1.0573 0.5188 0.070 Uiso 0.25 1 calc R U P C 2
H22B H 0.7270 1.0330 0.5961 0.070 Uiso 0.25 1 calc R U P C 2
H22C H 0.8311 1.0251 0.5493 0.070 Uiso 0.25 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.398(4) . ?
C1 N1 1.500(5) . ?
C1 C2 1.520(5) . ?
C1 C14 1.525(6) . ?
C2 C7 1.384(5) . ?
C2 C3 1.399(5) . ?
C1S C2S 1.533(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C2S C7S 1.356(8) . ?
C2S C3S 1.380(8) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C3S C4S 1.404(9) . ?
C3S H3S 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C4S C5S 1.368(9) . ?
C4S H4S 0.9500 . ?
C6 C7 1.387(6) . ?
C6 H6 0.9500 . ?
C5S C6S 1.366(8) . ?
C5S H5S 0.9500 . ?
C7 C8 1.514(6) . ?
C6S C7S 1.413(8) . ?
C6S H6S 0.9500 . ?
C8 O2 1.410(4) . ?
C8 N3 1.498(5) . ?
C8 C9 1.518(6) . ?
C7S H7S 0.9500 . ?
C9 C14 1.389(6) . ?
C9 C10 1.396(6) . ?
C10 C11 1.374(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(6) . ?
C13 H13 0.9500 . ?
C15 N2 1.340(5) . ?
C15 C16 1.385(6) . ?
C15 C19 1.496(6) . ?
C16 C17 1.360(6) . ?
C16 H16 0.9500 . ?
C17 N1 1.368(5) . ?
C17 C18 1.487(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C25 O3 1.378(4) . ?
C25 N5 1.512(5) . ?
C25 C26 1.527(5) . ?
C25 C38 1.528(5) . ?
C26 C27 1.394(5) . ?
C26 C31 1.395(5) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.497(6) . ?
C32 O4 1.223(5) . ?
C32 C33 1.474(6) . ?
C33 C34 1.395(6) . ?
C33 C38 1.401(5) . ?
C34 C35 1.372(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9500 . ?
C39 N5 1.366(5) . ?
C39 C40 1.367(6) . ?
C39 C43 1.489(5) . ?
C40 C41 1.403(5) . ?
C40 H40 0.9500 . ?
C41 N6 1.335(5) . ?
C41 C42 1.496(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N8 1.349(5) . ?
C44 C45 1.386(6) . ?
C44 C48 1.483(6) . ?
C45 C46 1.393(6) . ?
C45 H45 0.9500 . ?
C46 N7 1.346(5) . ?
C46 C47 1.487(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N9 1.339(5) . ?
C49 C50 1.377(6) . ?
C49 C53 1.505(6) . ?
C50 C51 1.394(6) . ?
C50 H50 0.9500 . ?
C51 N10 1.349(5) . ?
C51 C52 1.500(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N11 1.350(5) . ?
C54 C55 1.372(6) . ?
C54 C58 1.488(6) . ?
C55 C56 1.380(6) . ?
C55 H55 0.9500 . ?
C56 N12 1.356(5) . ?
C56 C57 1.491(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N13 1.348(5) . ?
C59 C60 1.390(6) . ?
C59 C63 1.501(6) . ?
C60 C61 1.376(6) . ?
C60 H60 0.9500 . ?
C61 N14 1.346(5) . ?
C61 C62 1.507(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N15 1.355(5) . ?
C64 C65 1.397(6) . ?
C64 C68 1.486(6) . ?
C64 Ce3 2.895(4) . ?
C65 C66 1.401(6) . ?
C65 Ce3 3.031(4) . ?
C65 H65 1.0000 . ?
C66 N16 1.360(5) . ?
C66 C67 1.487(5) . ?
C66 Ce3 2.982(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N17 1.338(5) . ?
C69 C70 1.386(6) . ?
C69 C73 1.480(6) . ?
C70 C71 1.388(7) . ?
C70 H70 0.9500 . ?
C71 N18 1.350(5) . ?
C71 C72 1.496(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C76 C7BA 1.508(6) . ?
C76 C111 1.526(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C111 C6AA 1.506(6) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C6AA O5 1.443(5) . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C7BA O5 1.460(5) . ?
C7BA H7BA 0.9900 . ?
C7BA H7BB 0.9900 . ?
Ce1 N9 2.474(3) . ?
Ce1 O1 2.488(3) . ?
Ce1 N8 2.494(3) . ?
Ce1 N7 2.506(3) . ?
Ce1 O3 2.532(2) . ?
Ce1 N10 2.592(3) . ?
Ce1 N2 2.616(3) . ?
Ce1 N6 2.644(3) . ?
Ce1 N11 2.786(3) . ?
Ce1 Ce2 3.8810(6) . ?
Ce2 O1 2.379(2) . ?
Ce2 O3 2.421(3) . ?
Ce2 N12 2.469(3) . ?
Ce2 O2 2.495(3) . ?
Ce2 O5 2.533(3) . ?
Ce2 N16 2.554(3) . ?
Ce2 N15 2.646(3) . ?
Ce2 Ce3 4.0323(6) . ?
Ce3 N17 2.405(3) . ?
Ce3 N14 2.411(4) . ?
Ce3 O2 2.429(3) . ?
Ce3 N18 2.509(4) . ?
Ce3 N13 2.511(4) . ?
Ce3 N4 2.529(4) . ?
Ce3 N15 2.701(3) . ?
Ce3 N16 2.750(3) . ?
N1 N2 1.363(5) . ?
N3 C20 1.355(8) . ?
N3 N4 1.362(5) . ?
N3 C20A 1.479(18) . ?
N4 C22 1.307(8) . ?
N4 C22A 1.483(18) . ?
N5 N6 1.366(4) . ?
N7 N8 1.370(5) . ?
N9 N10 1.379(5) . ?
N11 N12 1.392(5) . ?
N13 N14 1.383(5) . ?
N15 N16 1.404(4) . ?
N17 N18 1.377(5) . ?
C20 C21 1.365(9) . ?
C20 C24 1.494(9) . ?
C21 C22 1.381(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.515(10) . ?
C23 H14A 0.9800 . ?
C23 H14B 0.9800 . ?
C23 H14C 0.9800 . ?
C24 H13A 0.9800 . ?
C24 H13B 0.9800 . ?
C24 H13C 0.9800 . ?
C15S C16S 1.463(17) . ?
C15S H15A 0.9800 . ?
C15S H15B 0.9800 . ?
C15S H15C 0.9800 . ?
C16S C21S 1.339(16) . ?
C16S C17S 1.428(19) . ?
C17S C18S 1.40(2) . ?
C17S H17S 0.9500 . ?
C18S C19S 1.41(2) . ?
C18S H18S 0.9500 . ?
C19S C20S 1.349(18) . ?
C19S H19S 0.9500 . ?
C20S C21S 1.377(15) . ?
C20S H20S 0.9500 . ?
C21S H21S 0.9500 . ?
C20A C21A 1.35(2) . ?
C20A C24A 1.51(2) . ?
C21A C22A 1.40(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.46(2) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C8S C9S 1.39(3) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
C8S H9S 0.50(5) . ?
C9S C14S 1.34(3) . ?
C9S C10S 1.40(2) . ?
C9S H9S 0.9600(11) . ?
C10S C11S 1.32(3) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.31(3) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.40(2) . ?
C12S H12S 0.9500 . ?
C13S C14S 1.39(2) . ?
C13S H13S 0.9500 . ?
C14S C22S 1.53(3) . ?
C14S H14S 0.9600(16) . ?
C22S H14S 0.64(12) . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?

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 N1 109.5(3) . . ?
O1 C1 C2 108.2(3) . . ?
N1 C1 C2 109.1(3) . . ?
O1 C1 C14 109.3(3) . . ?
N1 C1 C14 107.3(3) . . ?
C2 C1 C14 113.4(4) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 C1 119.7(4) . . ?
C3 C2 C1 120.1(4) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C7S C2S C3S 118.0(7) . . ?
C7S C2S C1S 121.3(6) . . ?
C3S C2S C1S 120.6(6) . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C2S C3S C4S 120.7(7) . . ?
C2S C3S H3S 119.6 . . ?
C4S C3S H3S 119.6 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5S C4S C3S 121.3(7) . . ?
C5S C4S H4S 119.3 . . ?
C3S C4S H4S 119.3 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6S C5S C4S 117.7(7) . . ?
C6S C5S H5S 121.1 . . ?
C4S C5S H5S 121.1 . . ?
C2 C7 C6 119.7(4) . . ?
C2 C7 C8 119.7(4) . . ?
C6 C7 C8 120.1(4) . . ?
C5S C6S C7S 121.2(7) . . ?
C5S C6S H6S 119.4 . . ?
C7S C6S H6S 119.4 . . ?
O2 C8 N3 108.9(3) . . ?
O2 C8 C7 108.6(3) . . ?
N3 C8 C7 108.6(3) . . ?
O2 C8 C9 109.4(3) . . ?
N3 C8 C9 107.3(3) . . ?
C7 C8 C9 114.1(3) . . ?
C2S C7S C6S 121.1(7) . . ?
C2S C7S H7S 119.5 . . ?
C6S C7S H7S 119.5 . . ?
C14 C9 C10 119.1(4) . . ?
C14 C9 C8 119.0(4) . . ?
C10 C9 C8 121.7(4) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C13 119.1(4) . . ?
C9 C14 C1 120.0(4) . . ?
C13 C14 C1 120.7(4) . . ?
N2 C15 C16 110.8(4) . . ?
N2 C15 C19 120.1(4) . . ?
C16 C15 C19 129.1(4) . . ?
C17 C16 C15 107.2(4) . . ?
C17 C16 H16 126.4 . . ?
C15 C16 H16 126.4 . . ?
C16 C17 N1 105.6(4) . . ?
C16 C17 C18 130.8(4) . . ?
N1 C17 C18 123.6(4) . . ?
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 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C25 N5 109.8(3) . . ?
O3 C25 C26 109.1(3) . . ?
N5 C25 C26 107.4(3) . . ?
O3 C25 C38 109.9(3) . . ?
N5 C25 C38 107.2(3) . . ?
C26 C25 C38 113.4(3) . . ?
C27 C26 C31 119.1(4) . . ?
C27 C26 C25 118.5(3) . . ?
C31 C26 C25 122.4(4) . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.4(4) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.8(4) . . ?
C26 C31 C32 121.0(4) . . ?
C30 C31 C32 119.1(4) . . ?
O4 C32 C33 122.0(4) . . ?
O4 C32 C31 120.5(4) . . ?
C33 C32 C31 117.5(4) . . ?
C34 C33 C38 119.7(4) . . ?
C34 C33 C32 118.9(4) . . ?
C38 C33 C32 121.4(4) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 119.8(4) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.2(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 119.0(4) . . ?
C37 C38 C25 118.8(3) . . ?
C33 C38 C25 122.1(4) . . ?
N5 C39 C40 105.8(3) . . ?
N5 C39 C43 124.3(4) . . ?
C40 C39 C43 129.8(4) . . ?
C39 C40 C41 106.8(4) . . ?
C39 C40 H40 126.6 . . ?
C41 C40 H40 126.6 . . ?
N6 C41 C40 110.4(4) . . ?
N6 C41 C42 121.9(4) . . ?
C40 C41 C42 127.7(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 C45 108.9(4) . . ?
N8 C44 C48 121.9(4) . . ?
C45 C44 C48 129.2(4) . . ?
C44 C45 C46 105.7(4) . . ?
C44 C45 H45 127.2 . . ?
C46 C45 H45 127.2 . . ?
N7 C46 C45 108.9(4) . . ?
N7 C46 C47 121.4(4) . . ?
C45 C46 C47 129.7(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N9 C49 C50 109.1(4) . . ?
N9 C49 C53 120.4(4) . . ?
C50 C49 C53 130.4(4) . . ?
C49 C50 C51 105.8(4) . . ?
C49 C50 H50 127.1 . . ?
C51 C50 H50 127.1 . . ?
N10 C51 C50 109.1(4) . . ?
N10 C51 C52 121.7(4) . . ?
C50 C51 C52 129.2(4) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N11 C54 C55 110.5(4) . . ?
N11 C54 C58 122.0(4) . . ?
C55 C54 C58 127.5(4) . . ?
C54 C55 C56 105.9(4) . . ?
C54 C55 H55 127.1 . . ?
C56 C55 H55 127.1 . . ?
N12 C56 C55 109.0(4) . . ?
N12 C56 C57 121.1(4) . . ?
C55 C56 C57 129.8(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N13 C59 C60 108.9(4) . . ?
N13 C59 C63 122.6(4) . . ?
C60 C59 C63 128.5(4) . . ?
C61 C60 C59 106.1(4) . . ?
C61 C60 H60 127.0 . . ?
C59 C60 H60 127.0 . . ?
N14 C61 C60 109.3(4) . . ?
N14 C61 C62 120.1(4) . . ?
C60 C61 C62 130.6(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N15 C64 C65 109.4(4) . . ?
N15 C64 C68 123.2(4) . . ?
C65 C64 C68 127.5(4) . . ?
N15 C64 Ce3 68.1(2) . . ?
C65 C64 Ce3 81.8(2) . . ?
C68 C64 Ce3 116.1(3) . . ?
C64 C65 C66 106.1(4) . . ?
C64 C65 Ce3 71.0(2) . . ?
C66 C65 Ce3 74.6(2) . . ?
C64 C65 H65 126.6 . . ?
C66 C65 H65 126.6 . . ?
Ce3 C65 H65 126.6 . . ?
N16 C66 C65 108.7(4) . . ?
N16 C66 C67 121.6(4) . . ?
C65 C66 C67 129.7(4) . . ?
N16 C66 Ce3 66.9(2) . . ?
C65 C66 Ce3 78.5(2) . . ?
C67 C66 Ce3 119.7(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N17 C69 C70 108.4(4) . . ?
N17 C69 C73 121.0(4) . . ?
C70 C69 C73 130.5(4) . . ?
C69 C70 C71 105.9(4) . . ?
C69 C70 H70 127.1 . . ?
C71 C70 H70 127.1 . . ?
N18 C71 C70 109.3(4) . . ?
N18 C71 C72 121.2(5) . . ?
C70 C71 C72 129.5(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C7BA C76 C111 105.2(4) . . ?
C7BA C76 H76A 110.7 . . ?
C111 C76 H76A 110.7 . . ?
C7BA C76 H76B 110.7 . . ?
C111 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
C6AA C111 C76 102.3(4) . . ?
C6AA C111 H11A 111.3 . . ?
C76 C111 H11A 111.3 . . ?
C6AA C111 H11B 111.3 . . ?
C76 C111 H11B 111.3 . . ?
H11A C111 H11B 109.2 . . ?
O5 C6AA C111 103.6(4) . . ?
O5 C6AA H6AA 111.0 . . ?
C111 C6AA H6AA 111.0 . . ?
O5 C6AA H6AB 111.0 . . ?
C111 C6AA H6AB 111.0 . . ?
H6AA C6AA H6AB 109.0 . . ?
O5 C7BA C76 106.3(3) . . ?
O5 C7BA H7BA 110.5 . . ?
C76 C7BA H7BA 110.5 . . ?
O5 C7BA H7BB 110.5 . . ?
C76 C7BA H7BB 110.5 . . ?
H7BA C7BA H7BB 108.7 . . ?
N9 Ce1 O1 124.14(10) . . ?
N9 Ce1 N8 81.63(11) . . ?
O1 Ce1 N8 130.33(10) . . ?
N9 Ce1 N7 113.28(11) . . ?
O1 Ce1 N7 105.74(10) . . ?
N8 Ce1 N7 31.81(10) . . ?
N9 Ce1 O3 98.16(9) . . ?
O1 Ce1 O3 69.03(8) . . ?
N8 Ce1 O3 156.43(10) . . ?
N7 Ce1 O3 142.67(9) . . ?
N9 Ce1 N10 31.48(11) . . ?
O1 Ce1 N10 92.67(10) . . ?
N8 Ce1 N10 104.23(11) . . ?
N7 Ce1 N10 131.39(10) . . ?
O3 Ce1 N10 85.87(9) . . ?
N9 Ce1 N2 89.07(11) . . ?
O1 Ce1 N2 61.97(9) . . ?
N8 Ce1 N2 79.02(11) . . ?
N7 Ce1 N2 77.36(10) . . ?
O3 Ce1 N2 124.53(9) . . ?
N10 Ce1 N2 72.52(10) . . ?
N9 Ce1 N6 77.61(11) . . ?
O1 Ce1 N6 129.18(9) . . ?
N8 Ce1 N6 95.05(11) . . ?
N7 Ce1 N6 104.22(10) . . ?
O3 Ce1 N6 62.21(9) . . ?
N10 Ce1 N6 97.19(10) . . ?
N2 Ce1 N6 166.14(10) . . ?
N9 Ce1 N11 153.13(11) . . ?
O1 Ce1 N11 74.46(9) . . ?
N8 Ce1 N11 101.02(10) . . ?
N7 Ce1 N11 74.18(10) . . ?
O3 Ce1 N11 68.80(9) . . ?
N10 Ce1 N11 154.25(10) . . ?
N2 Ce1 N11 117.76(10) . . ?
N6 Ce1 N11 75.52(10) . . ?
N9 Ce1 Ce2 127.78(8) . . ?
O1 Ce1 Ce2 36.14(6) . . ?
N8 Ce1 Ce2 150.56(8) . . ?
N7 Ce1 Ce2 118.78(8) . . ?
O3 Ce1 Ce2 37.41(6) . . ?
N10 Ce1 Ce2 102.68(8) . . ?
N2 Ce1 Ce2 98.06(7) . . ?
N6 Ce1 Ce2 93.20(7) . . ?
N11 Ce1 Ce2 54.10(7) . . ?
O1 Ce2 O3 72.68(8) . . ?
O1 Ce2 N12 80.82(10) . . ?
O3 Ce2 N12 86.85(10) . . ?
O1 Ce2 O2 89.01(9) . . ?
O3 Ce2 O2 156.27(8) . . ?
N12 Ce2 O2 105.40(10) . . ?
O1 Ce2 O5 82.65(9) . . ?
O3 Ce2 O5 78.09(9) . . ?
N12 Ce2 O5 160.34(10) . . ?
O2 Ce2 O5 84.83(9) . . ?
O1 Ce2 N16 155.21(10) . . ?
O3 Ce2 N16 116.76(9) . . ?
N12 Ce2 N16 121.07(11) . . ?
O2 Ce2 N16 74.63(9) . . ?
O5 Ce2 N16 77.51(10) . . ?
O1 Ce2 N15 158.65(9) . . ?
O3 Ce2 N15 126.63(9) . . ?
N12 Ce2 N15 90.53(10) . . ?
O2 Ce2 N15 74.42(9) . . ?
O5 Ce2 N15 108.57(9) . . ?
N16 Ce2 N15 31.27(9) . . ?
O1 Ce2 Ce1 38.09(6) . . ?
O3 Ce2 Ce1 39.43(6) . . ?
N12 Ce2 Ce1 67.81(8) . . ?
O2 Ce2 Ce1 126.59(6) . . ?
O5 Ce2 Ce1 92.57(6) . . ?
N16 Ce2 Ce1 156.17(7) . . ?
N15 Ce2 Ce1 152.31(7) . . ?
O1 Ce2 Ce3 123.48(6) . . ?
O3 Ce2 Ce3 158.26(6) . . ?
N12 Ce2 Ce3 108.91(8) . . ?
O2 Ce2 Ce3 34.48(6) . . ?
O5 Ce2 Ce3 89.11(7) . . ?
N16 Ce2 Ce3 42.35(7) . . ?
N15 Ce2 Ce3 41.56(7) . . ?
Ce1 Ce2 Ce3 160.729(9) . . ?
N17 Ce3 N14 87.24(12) . . ?
N17 Ce3 O2 134.40(10) . . ?
N14 Ce3 O2 133.65(10) . . ?
N17 Ce3 N18 32.45(11) . . ?
N14 Ce3 N18 118.28(12) . . ?
O2 Ce3 N18 102.11(11) . . ?
N17 Ce3 N13 117.87(12) . . ?
N14 Ce3 N13 32.55(11) . . ?
O2 Ce3 N13 101.15(10) . . ?
N18 Ce3 N13 144.52(12) . . ?
N17 Ce3 N4 99.68(12) . . ?
N14 Ce3 N4 93.48(12) . . ?
O2 Ce3 N4 64.66(10) . . ?
N18 Ce3 N4 88.09(12) . . ?
N13 Ce3 N4 78.13(12) . . ?
N17 Ce3 N15 123.59(11) . . ?
N14 Ce3 N15 101.10(11) . . ?
O2 Ce3 N15 74.48(9) . . ?
N18 Ce3 N15 120.27(11) . . ?
N13 Ce3 N15 91.63(11) . . ?
N4 Ce3 N15 134.57(10) . . ?
N17 Ce3 N16 103.08(11) . . ?
N14 Ce3 N16 125.00(11) . . ?
O2 Ce3 N16 72.18(9) . . ?
N18 Ce3 N16 91.17(11) . . ?
N13 Ce3 N16 121.45(11) . . ?
N4 Ce3 N16 135.60(10) . . ?
N15 Ce3 N16 29.84(9) . . ?
N17 Ce3 C64 106.28(11) . . ?
N14 Ce3 C64 78.71(12) . . ?
O2 Ce3 C64 101.77(10) . . ?
N18 Ce3 C64 119.04(12) . . ?
N13 Ce3 C64 81.48(12) . . ?
N4 Ce3 C64 152.38(12) . . ?
N15 Ce3 C64 27.75(10) . . ?
N16 Ce3 C64 46.39(11) . . ?
N17 Ce3 C66 78.90(12) . . ?
N14 Ce3 C66 112.03(11) . . ?
O2 Ce3 C66 97.74(10) . . ?
N18 Ce3 C66 77.01(12) . . ?
N13 Ce3 C66 125.57(12) . . ?
N4 Ce3 C66 154.25(12) . . ?
N15 Ce3 C66 46.03(10) . . ?
N16 Ce3 C66 27.06(10) . . ?
C64 Ce3 C66 44.68(12) . . ?
N17 Ce3 C65 80.43(11) . . ?
N14 Ce3 C65 85.36(12) . . ?
O2 Ce3 C65 116.09(10) . . ?
N18 Ce3 C65 92.60(12) . . ?
N13 Ce3 C65 100.77(12) . . ?
N4 Ce3 C65 178.83(12) . . ?
N15 Ce3 C65 45.68(10) . . ?
N16 Ce3 C65 45.36(10) . . ?
C64 Ce3 C65 27.14(11) . . ?
C66 Ce3 C65 26.92(11) . . ?
N17 Ce3 Ce2 133.95(9) . . ?
N14 Ce3 Ce2 132.25(9) . . ?
O2 Ce3 Ce2 35.57(6) . . ?
N18 Ce3 Ce2 107.81(9) . . ?
N13 Ce3 Ce2 106.73(8) . . ?
N4 Ce3 Ce2 100.07(8) . . ?
N15 Ce3 Ce2 40.54(7) . . ?
N16 Ce3 Ce2 38.74(6) . . ?
C64 Ce3 Ce2 68.28(8) . . ?
C66 Ce3 Ce2 65.74(8) . . ?
C65 Ce3 Ce2 80.62(8) . . ?
N2 N1 C17 111.9(3) . . ?
N2 N1 C1 118.4(3) . . ?
C17 N1 C1 127.9(4) . . ?
C15 N2 N1 104.5(3) . . ?
C15 N2 Ce1 136.6(3) . . ?
N1 N2 Ce1 115.0(2) . . ?
C20 N3 N4 111.8(4) . . ?
N4 N3 C20A 107.4(7) . . ?
C20 N3 C8 127.0(4) . . ?
N4 N3 C8 120.6(3) . . ?
C20A N3 C8 127.6(7) . . ?
C22 N4 N3 105.5(4) . . ?
N3 N4 C22A 106.2(7) . . ?
C22 N4 Ce3 135.9(4) . . ?
N3 N4 Ce3 118.6(3) . . ?
C22A N4 Ce3 127.5(7) . . ?
N6 N5 C39 111.9(3) . . ?
N6 N5 C25 119.5(3) . . ?
C39 N5 C25 127.7(3) . . ?
C41 N6 N5 105.1(3) . . ?
C41 N6 Ce1 136.0(3) . . ?
N5 N6 Ce1 118.8(2) . . ?
C46 N7 N8 108.2(3) . . ?
C46 N7 Ce1 177.3(3) . . ?
N8 N7 Ce1 73.63(19) . . ?
C44 N8 N7 108.3(3) . . ?
C44 N8 Ce1 176.6(3) . . ?
N7 N8 Ce1 74.6(2) . . ?
C49 N9 N10 108.8(3) . . ?
C49 N9 Ce1 170.4(3) . . ?
N10 N9 Ce1 79.0(2) . . ?
C51 N10 N9 107.2(3) . . ?
C51 N10 Ce1 173.5(3) . . ?
N9 N10 Ce1 69.53(19) . . ?
C54 N11 N12 106.6(3) . . ?
C54 N11 Ce1 130.2(3) . . ?
N12 N11 Ce1 122.9(2) . . ?
C56 N12 N11 108.0(3) . . ?
C56 N12 Ce2 136.1(3) . . ?
N11 N12 Ce2 107.9(2) . . ?
C59 N13 N14 107.8(3) . . ?
C59 N13 Ce3 173.9(3) . . ?
N14 N13 Ce3 69.7(2) . . ?
C61 N14 N13 108.0(3) . . ?
C61 N14 Ce3 171.5(3) . . ?
N13 N14 Ce3 77.7(2) . . ?
C64 N15 N16 107.6(3) . . ?
C64 N15 Ce2 176.9(3) . . ?
N16 N15 Ce2 70.75(18) . . ?
C64 N15 Ce3 84.1(2) . . ?
N16 N15 Ce3 77.01(19) . . ?
Ce2 N15 Ce3 97.90(10) . . ?
C66 N16 N15 108.0(3) . . ?
C66 N16 Ce2 173.2(3) . . ?
N15 N16 Ce2 77.98(18) . . ?
C66 N16 Ce3 86.0(2) . . ?
N15 N16 Ce3 73.15(19) . . ?
Ce2 N16 Ce3 98.91(10) . . ?
C69 N17 N18 109.4(4) . . ?
C69 N17 Ce3 170.6(3) . . ?
N18 N17 Ce3 77.9(2) . . ?
C71 N18 N17 106.9(4) . . ?
C71 N18 Ce3 173.3(3) . . ?
N17 N18 Ce3 69.6(2) . . ?
C1 O1 Ce2 125.7(2) . . ?
C1 O1 Ce1 125.2(2) . . ?
Ce2 O1 Ce1 105.76(9) . . ?
C8 O2 Ce3 127.0(2) . . ?
C8 O2 Ce2 122.2(2) . . ?
Ce3 O2 Ce2 109.95(9) . . ?
C25 O3 Ce2 124.5(2) . . ?
C25 O3 Ce1 127.0(2) . . ?
Ce2 O3 Ce1 103.16(9) . . ?
C6AA O5 C7BA 106.4(3) . . ?
C6AA O5 Ce2 127.7(2) . . ?
C7BA O5 Ce2 123.4(2) . . ?
N3 C20 C21 104.6(6) . . ?
N3 C20 C24 124.6(6) . . ?
C21 C20 C24 130.5(7) . . ?
C20 C21 C22 107.5(7) . . ?
C20 C21 H21 126.2 . . ?
C22 C21 H21 126.2 . . ?
N4 C22 C21 110.4(7) . . ?
N4 C22 C23 119.1(6) . . ?
C21 C22 C23 130.2(7) . . ?
C22 C23 H14A 109.5 . . ?
C22 C23 H14B 109.5 . . ?
H14A C23 H14B 109.5 . . ?
C22 C23 H14C 109.5 . . ?
H14A C23 H14C 109.5 . . ?
H14B C23 H14C 109.5 . . ?
C20 C24 H13A 109.5 . . ?
C20 C24 H13B 109.5 . . ?
H13A C24 H13B 109.5 . . ?
C20 C24 H13C 109.5 . . ?
H13A C24 H13C 109.5 . . ?
H13B C24 H13C 109.5 . . ?
C16S C15S H15A 109.5 . . ?
C16S C15S H15B 109.5 . . ?
H15A C15S H15B 109.5 . . ?
C16S C15S H15C 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C21S C16S C17S 116.5(12) . . ?
C21S C16S C15S 125.4(16) . . ?
C17S C16S C15S 118.1(12) . . ?
C18S C17S C16S 122.1(12) . . ?
C18S C17S H17S 119.0 . . ?
C16S C17S H17S 119.0 . . ?
C17S C18S C19S 115.7(16) . . ?
C17S C18S H18S 122.2 . . ?
C19S C18S H18S 122.2 . . ?
C20S C19S C18S 122.9(13) . . ?
C20S C19S H19S 118.5 . . ?
C18S C19S H19S 118.5 . . ?
C19S C20S C21S 118.4(14) . . ?
C19S C20S H20S 120.8 . . ?
C21S C20S H20S 120.8 . . ?
C16S C21S C20S 124.1(15) . . ?
C16S C21S H21S 118.0 . . ?
C20S C21S H21S 118.0 . . ?
C21A C20A N3 109.3(13) . . ?
C21A C20A C24A 129.1(16) . . ?
N3 C20A C24A 120.6(13) . . ?
C20A C21A C22A 107.3(15) . . ?
C20A C21A H21A 126.4 . . ?
C22A C21A H21A 126.4 . . ?
C21A C22A C23A 130.6(17) . . ?
C21A C22A N4 108.4(13) . . ?
C23A C22A N4 120.1(14) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20A C24A H24A 109.5 . . ?
C20A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C20A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C9S C8S H8S1 109.5 . . ?
C9S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C9S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C9S C8S H9S 25(6) . . ?
H8S1 C8S H9S 102.9 . . ?
H8S2 C8S H9S 132.8 . . ?
H8S3 C8S H9S 90.3 . . ?
C14S C9S C8S 102(2) . . ?
C14S C9S C10S 118.8(15) . . ?
C8S C9S C10S 136(2) . . ?
C14S C9S H9S 105(3) . . ?
C8S C9S H9S 13(4) . . ?
C10S C9S H9S 137(3) . . ?
C11S C10S C9S 120(2) . . ?
C11S C10S H10S 120.1 . . ?
C9S C10S H10S 120.1 . . ?
C12S C11S C10S 125(3) . . ?
C12S C11S H11S 117.3 . . ?
C10S C11S H11S 117.3 . . ?
C11S C12S C13S 114.6(19) . . ?
C11S C12S H12S 122.7 . . ?
C13S C12S H12S 122.7 . . ?
C14S C13S C12S 122.9(16) . . ?
C14S C13S H13S 118.5 . . ?
C12S C13S H13S 118.5 . . ?
C9S C14S C13S 118.2(17) . . ?
C9S C14S C22S 114(2) . . ?
C13S C14S C22S 127.3(19) . . ?
C9S C14S H14S 128(10) . . ?
C13S C14S H14S 114(10) . . ?
C22S C14S H14S 14(10) . . ?
C14S C22S H14S 21(10) . . ?
C14S C22S H22A 109.5 . . ?
H14S C22S H22A 88.7 . . ?
C14S C22S H22B 109.5 . . ?
H14S C22S H22B 117.5 . . ?
H22A C22S H22B 109.5 . . ?
C14S C22S H22C 109.5 . . ?
H14S C22S H22C 119.7 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.121


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-Cl4hq_mo_ub104_0m_final
_database_code_depnum_ccdc_archive 'CCDC 2022471'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H158 Ce2 Cl4 O12 Si6'
_chemical_formula_weight         1854.59

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2124(10)
_cell_length_b                   12.5614(11)
_cell_length_c                   34.289(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.212(2)
_cell_angle_gamma                90
_cell_volume                     4791.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    8168
_cell_measurement_theta_min      2.310
_cell_measurement_theta_max      24.855

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             1956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    1.174
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57474
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.197
_diffrn_reflns_theta_max         28.737
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12413
_reflns_number_gt                9100
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorfer
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+3.0643P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12413
_refine_ls_number_parameters     527
_refine_ls_number_restraints     412
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0801
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ce1 Ce 0.20625(2) 0.15368(2) 0.11122(2) 0.01537(5) Uani 1 1 d . . . . .
O1 O 0.18488(18) 0.07195(16) 0.05382(6) 0.0215(4) Uani 1 1 d . . . . .
C1 C 0.0971(3) 0.0359(2) 0.02781(8) 0.0197(6) Uani 1 1 d . . . . .
Cl1 Cl -0.03497(7) 0.02717(6) 0.08784(2) 0.02545(17) Uani 1 1 d . . . . .
Cl2 Cl -0.25243(7) -0.04398(6) 0.02552(2) 0.02598(17) Uani 1 1 d . . . . .
O2 O 0.10661(18) 0.19882(16) 0.15626(6) 0.0215(4) Uani 1 1 d . . . . .
C2 C -0.0173(3) 0.0121(2) 0.03836(8) 0.0198(6) Uani 1 1 d . . . . .
C13 C 0.5573(3) 0.2948(2) 0.07509(9) 0.0222(6) Uani 1 1 d . . . . .
H13 H 0.617444 0.350558 0.070320 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5059(3) 0.2472(3) 0.03509(9) 0.0309(8) Uani 1 1 d . . . . .
H14A H 0.472478 0.304330 0.017566 0.046 Uiso 1 1 calc R U . . .
H14B H 0.442405 0.196011 0.038881 0.046 Uiso 1 1 calc R U . . .
H14C H 0.570159 0.210925 0.023371 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6226(3) 0.2079(3) 0.10095(11) 0.0359(8) Uani 1 1 d . . . . .
H15A H 0.665590 0.240366 0.124651 0.054 Uiso 1 1 calc R U . . .
H15B H 0.680096 0.171421 0.086282 0.054 Uiso 1 1 calc R U . . .
H15C H 0.563842 0.156485 0.108454 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3518(3) 0.4589(2) 0.06499(9) 0.0246(7) Uani 1 1 d . . . . .
H16 H 0.316250 0.416872 0.041615 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2446(3) 0.5083(3) 0.08242(10) 0.0338(8) Uani 1 1 d . . . . .
H17A H 0.195798 0.451625 0.092032 0.051 Uiso 1 1 calc R U . . .
H17B H 0.195321 0.549351 0.062070 0.051 Uiso 1 1 calc R U . . .
H17C H 0.274294 0.555524 0.104258 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4291(3) 0.5452(3) 0.04897(11) 0.0397(9) Uani 1 1 d . . . . .
H18A H 0.496348 0.511768 0.037920 0.060 Uiso 1 1 calc R U . . .
H18B H 0.460258 0.593329 0.070327 0.060 Uiso 1 1 calc R U . . .
H18C H 0.380033 0.585615 0.028396 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4908(3) 0.4229(3) 0.14834(10) 0.0335(8) Uani 1 1 d . . . . .
H19 H 0.425865 0.472352 0.154582 0.040 Uiso 1 1 calc R U . . .
C20 C 0.5083(5) 0.3417(4) 0.18189(11) 0.0639(13) Uani 1 1 d . . . . .
H20A H 0.433369 0.302131 0.182830 0.096 Uiso 1 1 calc R U . . .
H20B H 0.530015 0.378937 0.206886 0.096 Uiso 1 1 calc R U . . .
H20C H 0.572620 0.292094 0.177409 0.096 Uiso 1 1 calc R U . . .
C21 C 0.6022(4) 0.4906(4) 0.14741(13) 0.0736(16) Uani 1 1 d . . . . .
H21A H 0.589214 0.540721 0.125377 0.110 Uiso 1 1 calc R U . . .
H21B H 0.670869 0.444641 0.144146 0.110 Uiso 1 1 calc R U . . .
H21C H 0.618648 0.530303 0.172110 0.110 Uiso 1 1 calc R U . . .
C22 C 0.5304(3) -0.0439(3) 0.17513(11) 0.0384(9) Uani 1 1 d . . . . .
H22 H 0.569261 0.004611 0.157338 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6175(4) -0.1377(4) 0.18476(16) 0.0792(17) Uani 1 1 d . . . . .
H23A H 0.627012 -0.176591 0.160567 0.119 Uiso 1 1 calc R U . . .
H23B H 0.585146 -0.185672 0.203376 0.119 Uiso 1 1 calc R U . . .
H23C H 0.695850 -0.110547 0.196471 0.119 Uiso 1 1 calc R U . . .
C24 C 0.5178(4) 0.0190(3) 0.21182(12) 0.0555(12) Uani 1 1 d . . . . .
H24A H 0.469067 0.082648 0.204898 0.083 Uiso 1 1 calc R U . . .
H24B H 0.597563 0.040385 0.224347 0.083 Uiso 1 1 calc R U . . .
H24C H 0.478492 -0.025007 0.230055 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4082(3) -0.1521(3) 0.10058(9) 0.0294(7) Uani 1 1 d . . . . .
H25 H 0.453749 -0.219007 0.108042 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4864(4) -0.0843(3) 0.07637(11) 0.0484(10) Uani 1 1 d . . . . .
H26A H 0.563302 -0.068616 0.092227 0.073 Uiso 1 1 calc R U . . .
H26B H 0.444683 -0.017486 0.068739 0.073 Uiso 1 1 calc R U . . .
H26C H 0.500950 -0.123544 0.052732 0.073 Uiso 1 1 calc R U . . .
C27 C 0.2932(3) -0.1839(3) 0.07447(10) 0.0334(8) Uani 1 1 d . . . . .
H27A H 0.249220 -0.236489 0.088211 0.050 Uiso 1 1 calc R U . . .
H27B H 0.313845 -0.214695 0.049938 0.050 Uiso 1 1 calc R U . . .
H27C H 0.242756 -0.120779 0.068529 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2948(3) -0.1711(3) 0.17852(10) 0.0326(8) Uani 1 1 d . . . . .
H28 H 0.308992 -0.142696 0.205953 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3377(5) -0.2869(3) 0.18037(12) 0.0612(13) Uani 1 1 d . . . . .
H29A H 0.423767 -0.289240 0.189884 0.092 Uiso 1 1 calc R U . . .
H29B H 0.323506 -0.318525 0.154062 0.092 Uiso 1 1 calc R U . . .
H29C H 0.293158 -0.327092 0.198330 0.092 Uiso 1 1 calc R U . . .
C30 C 0.1594(4) -0.1664(4) 0.16588(12) 0.0627(13) Uani 1 1 d . . . . .
H30A H 0.131282 -0.092996 0.168085 0.094 Uiso 1 1 calc R U . . .
H30B H 0.118268 -0.212777 0.182879 0.094 Uiso 1 1 calc R U . . .
H30C H 0.141817 -0.190221 0.138551 0.094 Uiso 1 1 calc R U . . .
C31 C 0.0705(3) 0.3022(3) 0.02761(9) 0.0287(7) Uani 1 1 d . . . . .
H31A H 0.132245 0.258515 0.016862 0.034 Uiso 1 1 calc R U . . .
H31B H 0.094240 0.378062 0.026841 0.034 Uiso 1 1 calc R U . . .
C101 C 0.9477(4) 0.6609(4) 0.09043(13) 0.0590(12) Uani 1 1 d . . . . .
H10A H 1.001976 0.712327 0.079695 0.071 Uiso 1 1 calc R U . . .
H10B H 0.992561 0.625712 0.113616 0.071 Uiso 1 1 calc R U . . .
C102 C 0.8425(5) 0.7163(5) 0.10184(16) 0.0853(17) Uani 1 1 d . . . . .
H10C H 0.854807 0.794325 0.102038 0.102 Uiso 1 1 calc R U . . .
H10D H 0.825942 0.693349 0.128261 0.102 Uiso 1 1 calc R U . . .
C103 C 0.7417(4) 0.6852(3) 0.07116(17) 0.0716(15) Uani 1 1 d . . . . .
H10E H 0.665201 0.678351 0.082531 0.086 Uiso 1 1 calc R U . . .
H10F H 0.731363 0.737737 0.049488 0.086 Uiso 1 1 calc R U . . .
C104 C 0.7813(4) 0.5814(3) 0.05736(13) 0.0514(11) Uani 1 1 d . . . . .
H10G H 0.753068 0.522941 0.073260 0.062 Uiso 1 1 calc R U . . .
H10H H 0.748823 0.569954 0.029480 0.062 Uiso 1 1 calc R U . . .
C3 C -0.1121(3) -0.0214(2) 0.01159(8) 0.0192(6) Uani 1 1 d . . . . .
O3 O 0.33677(18) 0.26790(16) 0.10726(6) 0.0238(5) Uani 1 1 d . . . . .
O5 O 0.05781(18) 0.27000(17) 0.06750(6) 0.0255(5) Uani 1 1 d . . . . .
O4 O 0.30411(19) 0.02609(15) 0.13724(6) 0.0234(5) Uani 1 1 d . . . . .
O100 O 0.9075(2) 0.5843(2) 0.06167(9) 0.0544(8) Uani 1 1 d . . . . .
C34 C -0.0616(3) 0.3053(3) 0.07333(10) 0.0319(8) Uani 1 1 d . . . . .
H34A H -0.062209 0.382707 0.078739 0.038 Uiso 1 1 calc R U . . .
H34B H -0.090494 0.266939 0.095558 0.038 Uiso 1 1 calc R U . . .
C33 C -0.1389(3) 0.2797(3) 0.03521(10) 0.0341(8) Uani 1 1 d . . . . .
H33A H -0.204341 0.332458 0.029573 0.041 Uiso 1 1 calc R U . . .
H33B H -0.174568 0.207765 0.036142 0.041 Uiso 1 1 calc R U . . .
C32 C -0.0518(3) 0.2849(3) 0.00424(10) 0.0340(8) Uani 1 1 d . . . . .
H32A H -0.053409 0.217730 -0.010898 0.041 Uiso 1 1 calc R U . . .
H32B H -0.072703 0.344627 -0.014211 0.041 Uiso 1 1 calc R U . . .
Si1 Si 0.05479(8) 0.23233(7) 0.19730(2) 0.02387(19) Uani 1 1 d . . . . .
Si2 Si 0.43503(7) 0.36013(6) 0.09951(2) 0.01820(17) Uani 1 1 d . . . . .
Si3 Si 0.38132(8) -0.08351(6) 0.14763(3) 0.02136(18) Uani 1 1 d . . . . .
C4 C -0.1087(11) 0.1828(9) 0.1923(4) 0.0445(14) Uani 0.666(8) 1 d . . P A 1
H4 H -0.151303 0.214978 0.167677 0.053 Uiso 0.666(8) 1 calc R U P A 1
C5 C -0.1781(6) 0.2159(7) 0.2260(2) 0.0445(14) Uani 0.666(8) 1 d . . P A 1
H5A H -0.262721 0.195729 0.219729 0.067 Uiso 0.666(8) 1 calc R U P A 1
H5B H -0.172060 0.293166 0.229705 0.067 Uiso 0.666(8) 1 calc R U P A 1
H5C H -0.143775 0.179979 0.250225 0.067 Uiso 0.666(8) 1 calc R U P A 1
C6 C -0.1166(6) 0.0593(7) 0.1872(2) 0.0445(14) Uani 0.666(8) 1 d . . P A 1
H6A H -0.199695 0.038885 0.178008 0.067 Uiso 0.666(8) 1 calc R U P A 1
H6B H -0.090818 0.024950 0.212556 0.067 Uiso 0.666(8) 1 calc R U P A 1
H6C H -0.064112 0.036565 0.167989 0.067 Uiso 0.666(8) 1 calc R U P A 1
C7 C 0.0781(11) 0.3827(12) 0.2048(5) 0.041(3) Uani 0.666(8) 1 d . . P A 1
H7 H 0.050315 0.402182 0.230504 0.050 Uiso 0.666(8) 1 calc R U P A 1
C8 C 0.0039(9) 0.4462(8) 0.1727(3) 0.062(3) Uani 0.666(8) 1 d . . P A 1
H8A H 0.017814 0.522403 0.177327 0.093 Uiso 0.666(8) 1 calc R U P A 1
H8B H -0.081538 0.430264 0.172927 0.093 Uiso 0.666(8) 1 calc R U P A 1
H8C H 0.027735 0.426732 0.147082 0.093 Uiso 0.666(8) 1 calc R U P A 1
C9 C 0.2110(9) 0.4147(9) 0.2067(3) 0.061(3) Uani 0.666(8) 1 d . . P A 1
H9A H 0.219293 0.491211 0.211843 0.091 Uiso 0.666(8) 1 calc R U P A 1
H9B H 0.239858 0.398014 0.181573 0.091 Uiso 0.666(8) 1 calc R U P A 1
H9C H 0.258601 0.375128 0.227851 0.091 Uiso 0.666(8) 1 calc R U P A 1
C10 C 0.1570(7) 0.1799(6) 0.2392(3) 0.0226(15) Uani 0.666(8) 1 d . . P A 1
H10 H 0.236291 0.215224 0.237907 0.027 Uiso 0.666(8) 1 calc R U P A 1
C11 C 0.1796(6) 0.0593(4) 0.23587(15) 0.0341(16) Uani 0.666(8) 1 d . . P A 1
H11A H 0.240743 0.036922 0.257269 0.051 Uiso 0.666(8) 1 calc R U P A 1
H11B H 0.207870 0.043877 0.210553 0.051 Uiso 0.666(8) 1 calc R U P A 1
H11C H 0.104736 0.020486 0.237711 0.051 Uiso 0.666(8) 1 calc R U P A 1
C12 C 0.120(2) 0.2084(16) 0.2792(7) 0.037(4) Uani 0.666(8) 1 d . . P A 1
H12A H 0.184125 0.187696 0.299926 0.055 Uiso 0.666(8) 1 calc R U P A 1
H12B H 0.045919 0.170488 0.282924 0.055 Uiso 0.666(8) 1 calc R U P A 1
H12C H 0.106405 0.285299 0.280485 0.055 Uiso 0.666(8) 1 calc R U P A 1
C4A C -0.104(2) 0.2101(18) 0.1925(8) 0.0445(14) Uani 0.334(8) 1 d . . P A 2
H4A H -0.134034 0.247407 0.167372 0.053 Uiso 0.334(8) 1 calc R U P A 2
C5A C -0.1696(13) 0.2698(13) 0.2238(4) 0.0445(14) Uani 0.334(8) 1 d . . P A 2
H5AA H -0.256542 0.259100 0.217923 0.067 Uiso 0.334(8) 1 calc R U P A 2
H5AB H -0.151366 0.345995 0.223108 0.067 Uiso 0.334(8) 1 calc R U P A 2
H5AC H -0.141756 0.241507 0.250023 0.067 Uiso 0.334(8) 1 calc R U P A 2
C6A C -0.1504(12) 0.1018(13) 0.1860(4) 0.0445(14) Uani 0.334(8) 1 d . . P A 2
H6AA H -0.238154 0.104092 0.179928 0.067 Uiso 0.334(8) 1 calc R U P A 2
H6AB H -0.128341 0.059217 0.209713 0.067 Uiso 0.334(8) 1 calc R U P A 2
H6AC H -0.115800 0.069650 0.163891 0.067 Uiso 0.334(8) 1 calc R U P A 2
C7A C 0.0400(19) 0.377(2) 0.1997(10) 0.031(4) Uani 0.334(8) 1 d . . P A 2
H7A H 0.015699 0.392784 0.226187 0.037 Uiso 0.334(8) 1 calc R U P A 2
C8A C -0.0576(14) 0.4244(14) 0.1698(6) 0.043(4) Uani 0.334(8) 1 d . . P A 2
H8AA H -0.061605 0.501503 0.173844 0.065 Uiso 0.334(8) 1 calc R U P A 2
H8AB H -0.135292 0.392257 0.173087 0.065 Uiso 0.334(8) 1 calc R U P A 2
H8AC H -0.038528 0.410113 0.143147 0.065 Uiso 0.334(8) 1 calc R U P A 2
C9A C 0.1560(15) 0.4304(14) 0.1985(7) 0.042(4) Uani 0.334(8) 1 d . . P A 2
H9AA H 0.146586 0.506937 0.202694 0.063 Uiso 0.334(8) 1 calc R U P A 2
H9AB H 0.183260 0.418490 0.172785 0.063 Uiso 0.334(8) 1 calc R U P A 2
H9AC H 0.215446 0.401460 0.219165 0.063 Uiso 0.334(8) 1 calc R U P A 2
C10A C 0.1338(14) 0.1417(10) 0.2398(5) 0.022(3) Uani 0.334(8) 1 d . . P A 2
H10I H 0.089794 0.072252 0.237597 0.026 Uiso 0.334(8) 1 calc R U P A 2
C11A C 0.2632(12) 0.1157(12) 0.2368(3) 0.049(4) Uani 0.334(8) 1 d . . P A 2
H11D H 0.293822 0.067411 0.258194 0.073 Uiso 0.334(8) 1 calc R U P A 2
H11E H 0.310704 0.181390 0.238768 0.073 Uiso 0.334(8) 1 calc R U P A 2
H11F H 0.269420 0.081321 0.211480 0.073 Uiso 0.334(8) 1 calc R U P A 2
C12A C 0.120(4) 0.185(3) 0.2811(13) 0.023(5) Uani 0.334(8) 1 d . . P A 2
H12D H 0.165259 0.140001 0.301029 0.035 Uiso 0.334(8) 1 calc R U P A 2
H12E H 0.035139 0.185646 0.284881 0.035 Uiso 0.334(8) 1 calc R U P A 2
H12F H 0.151953 0.258066 0.283485 0.035 Uiso 0.334(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ce1 O3 2.066(2) . ?
Ce1 O4 2.0791(19) . ?
Ce1 O2 2.0949(19) . ?
Ce1 O1 2.2061(19) . ?
Ce1 O5 2.555(2) . ?
Ce1 Cl1 3.1526(8) . ?
O1 C1 1.322(3) . ?
C1 C3 1.394(4) 3 ?
C1 C2 1.407(4) . ?
Cl1 C2 1.743(3) . ?
Cl2 C3 1.725(3) . ?
O2 Si1 1.643(2) . ?
C2 C3 1.380(4) . ?
C13 C15 1.532(4) . ?
C13 C14 1.540(4) . ?
C13 Si2 1.882(3) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.532(4) . ?
C16 C17 1.539(4) . ?
C16 Si2 1.880(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.515(5) . ?
C19 C20 1.532(5) . ?
C19 Si2 1.885(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.507(5) . ?
C22 C23 1.540(5) . ?
C22 Si3 1.880(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.528(5) . ?
C25 C26 1.538(5) . ?
C25 Si3 1.886(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.526(5) . ?
C28 C29 1.531(5) . ?
C28 Si3 1.880(3) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O5 1.451(4) . ?
C31 C32 1.515(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C101 O100 1.410(5) . ?
C101 C102 1.464(6) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.496(7) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.474(6) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 O100 1.405(5) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O3 Si2 1.643(2) . ?
O5 C34 1.448(4) . ?
O4 Si3 1.641(2) . ?
C34 C33 1.510(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 C32 1.532(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Si1 C4A 1.79(2) . ?
Si1 C7A 1.83(3) . ?
Si1 C10 1.842(9) . ?
Si1 C7 1.920(15) . ?
Si1 C4 1.923(11) . ?
Si1 C10A 1.970(15) . ?
C4 C5 1.531(12) . ?
C4 C6 1.563(11) . ?
C4 H4 1.0000 . ?
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 C8 1.521(14) . ?
C7 C9 1.537(11) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.53(2) . ?
C10 C11 1.542(9) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4A C6A 1.46(2) . ?
C4A C5A 1.57(2) . ?
C4A H4A 1.0000 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A C9A 1.47(2) . ?
C7A C8A 1.53(2) . ?
C7A H7A 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.50(2) . ?
C10A C12A 1.54(4) . ?
C10A H10I 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?

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
O3 Ce1 O4 102.91(8) . . ?
O3 Ce1 O2 107.95(8) . . ?
O4 Ce1 O2 101.18(8) . . ?
O3 Ce1 O1 105.25(8) . . ?
O4 Ce1 O1 90.95(8) . . ?
O2 Ce1 O1 140.85(8) . . ?
O3 Ce1 O5 88.79(7) . . ?
O4 Ce1 O5 164.28(7) . . ?
O2 Ce1 O5 84.80(7) . . ?
O1 Ce1 O5 75.69(7) . . ?
O3 Ce1 Cl1 157.74(6) . . ?
O4 Ce1 Cl1 96.33(6) . . ?
O2 Ce1 Cl1 78.70(6) . . ?
O1 Ce1 Cl1 62.93(5) . . ?
O5 Ce1 Cl1 70.37(5) . . ?
C1 O1 Ce1 138.54(18) . . ?
O1 C1 C3 121.9(3) . 3 ?
O1 C1 C2 121.6(3) . . ?
C3 C1 C2 116.5(3) 3 . ?
C2 Cl1 Ce1 95.93(10) . . ?
Si1 O2 Ce1 168.34(13) . . ?
C3 C2 C1 123.0(3) . . ?
C3 C2 Cl1 120.5(2) . . ?
C1 C2 Cl1 116.5(2) . . ?
C15 C13 C14 109.7(3) . . ?
C15 C13 Si2 112.0(2) . . ?
C14 C13 Si2 110.7(2) . . ?
C15 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
Si2 C13 H13 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 111.0(3) . . ?
C18 C16 Si2 115.7(2) . . ?
C17 C16 Si2 111.9(2) . . ?
C18 C16 H16 105.8 . . ?
C17 C16 H16 105.8 . . ?
Si2 C16 H16 105.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C20 111.2(4) . . ?
C21 C19 Si2 113.5(3) . . ?
C20 C19 Si2 112.6(3) . . ?
C21 C19 H19 106.3 . . ?
C20 C19 H19 106.3 . . ?
Si2 C19 H19 106.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.2(3) . . ?
C24 C22 Si3 112.8(3) . . ?
C23 C22 Si3 113.9(3) . . ?
C24 C22 H22 106.5 . . ?
C23 C22 H22 106.5 . . ?
Si3 C22 H22 106.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C26 108.9(3) . . ?
C27 C25 Si3 114.0(2) . . ?
C26 C25 Si3 111.8(2) . . ?
C27 C25 H25 107.2 . . ?
C26 C25 H25 107.2 . . ?
Si3 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 110.2(3) . . ?
C30 C28 Si3 112.5(2) . . ?
C29 C28 Si3 113.5(3) . . ?
C30 C28 H28 106.8 . . ?
C29 C28 H28 106.8 . . ?
Si3 C28 H28 106.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C31 C32 105.6(2) . . ?
O5 C31 H31A 110.6 . . ?
C32 C31 H31A 110.6 . . ?
O5 C31 H31B 110.6 . . ?
C32 C31 H31B 110.6 . . ?
H31A C31 H31B 108.8 . . ?
O100 C101 C102 108.3(4) . . ?
O100 C101 H10A 110.0 . . ?
C102 C101 H10A 110.0 . . ?
O100 C101 H10B 110.0 . . ?
C102 C101 H10B 110.0 . . ?
H10A C101 H10B 108.4 . . ?
C101 C102 C103 104.5(4) . . ?
C101 C102 H10C 110.9 . . ?
C103 C102 H10C 110.9 . . ?
C101 C102 H10D 110.9 . . ?
C103 C102 H10D 110.9 . . ?
H10C C102 H10D 108.9 . . ?
C104 C103 C102 103.0(4) . . ?
C104 C103 H10E 111.2 . . ?
C102 C103 H10E 111.2 . . ?
C104 C103 H10F 111.2 . . ?
C102 C103 H10F 111.2 . . ?
H10E C103 H10F 109.1 . . ?
O100 C104 C103 106.5(3) . . ?
O100 C104 H10G 110.4 . . ?
C103 C104 H10G 110.4 . . ?
O100 C104 H10H 110.4 . . ?
C103 C104 H10H 110.4 . . ?
H10G C104 H10H 108.6 . . ?
C2 C3 C1 120.5(3) . 3 ?
C2 C3 Cl2 121.3(2) . . ?
C1 C3 Cl2 118.2(2) 3 . ?
Si2 O3 Ce1 174.30(13) . . ?
C34 O5 C31 104.3(2) . . ?
C34 O5 Ce1 129.77(18) . . ?
C31 O5 Ce1 125.38(17) . . ?
Si3 O4 Ce1 167.21(13) . . ?
C104 O100 C101 108.7(3) . . ?
O5 C34 C33 104.8(3) . . ?
O5 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
O5 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C34 C33 C32 104.2(3) . . ?
C34 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C31 C32 C33 104.7(3) . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
O2 Si1 C4A 109.6(8) . . ?
O2 Si1 C7A 109.7(11) . . ?
C4A Si1 C7A 93.7(10) . . ?
O2 Si1 C10 108.9(3) . . ?
O2 Si1 C7 108.1(6) . . ?
C10 Si1 C7 100.7(5) . . ?
O2 Si1 C4 106.0(4) . . ?
C10 Si1 C4 116.5(4) . . ?
C7 Si1 C4 116.2(6) . . ?
O2 Si1 C10A 108.1(5) . . ?
C4A Si1 C10A 109.1(10) . . ?
C7A Si1 C10A 125.1(10) . . ?
O3 Si2 C16 106.10(13) . . ?
O3 Si2 C13 107.76(12) . . ?
C16 Si2 C13 109.87(14) . . ?
O3 Si2 C19 107.80(14) . . ?
C16 Si2 C19 111.46(15) . . ?
C13 Si2 C19 113.49(15) . . ?
O4 Si3 C28 108.54(14) . . ?
O4 Si3 C22 107.35(14) . . ?
C28 Si3 C22 111.20(16) . . ?
O4 Si3 C25 109.51(13) . . ?
C28 Si3 C25 111.34(15) . . ?
C22 Si3 C25 108.81(17) . . ?
C5 C4 C6 109.0(6) . . ?
C5 C4 Si1 114.4(6) . . ?
C6 C4 Si1 111.8(8) . . ?
C5 C4 H4 107.1 . . ?
C6 C4 H4 107.1 . . ?
Si1 C4 H4 107.1 . . ?
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 . . ?
C8 C7 C9 109.4(9) . . ?
C8 C7 Si1 111.4(9) . . ?
C9 C7 Si1 112.2(10) . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
Si1 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 111.2(9) . . ?
C12 C10 Si1 113.9(10) . . ?
C11 C10 Si1 112.7(5) . . ?
C12 C10 H10 106.1 . . ?
C11 C10 H10 106.1 . . ?
Si1 C10 H10 106.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6A C4A C5A 111.1(13) . . ?
C6A C4A Si1 119.3(19) . . ?
C5A C4A Si1 114.1(13) . . ?
C6A C4A H4A 103.3 . . ?
C5A C4A H4A 103.3 . . ?
Si1 C4A H4A 103.3 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C9A C7A C8A 111.3(18) . . ?
C9A C7A Si1 111.6(18) . . ?
C8A C7A Si1 114.9(17) . . ?
C9A C7A H7A 106.1 . . ?
C8A C7A H7A 106.1 . . ?
Si1 C7A H7A 106.1 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C11A C10A C12A 110.3(19) . . ?
C11A C10A Si1 115.0(10) . . ?
C12A C10A Si1 112.7(17) . . ?
C11A C10A H10I 106.0 . . ?
C12A C10A H10I 106.0 . . ?
Si1 C10A H10I 106.0 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?

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
Ce1 O1 C1 C3 156.8(2) . . . 3 ?
Ce1 O1 C1 C2 -21.9(4) . . . . ?
O1 C1 C2 C3 177.2(3) . . . . ?
C3 C1 C2 C3 -1.5(5) 3 . . . ?
O1 C1 C2 Cl1 -2.8(4) . . . . ?
C3 C1 C2 Cl1 178.5(2) 3 . . . ?
Ce1 Cl1 C2 C3 -167.1(2) . . . . ?
Ce1 Cl1 C2 C1 12.9(2) . . . . ?
O100 C101 C102 C103 -13.1(6) . . . . ?
C101 C102 C103 C104 26.0(5) . . . . ?
C102 C103 C104 O100 -30.3(5) . . . . ?
C1 C2 C3 C1 1.6(5) . . . 3 ?
Cl1 C2 C3 C1 -178.5(2) . . . 3 ?
C1 C2 C3 Cl2 -177.1(2) . . . . ?
Cl1 C2 C3 Cl2 2.8(4) . . . . ?
C32 C31 O5 C34 -37.4(3) . . . . ?
C32 C31 O5 Ce1 134.7(2) . . . . ?
C103 C104 O100 C101 23.1(5) . . . . ?
C102 C101 O100 C104 -6.0(5) . . . . ?
C31 O5 C34 C33 41.1(3) . . . . ?
Ce1 O5 C34 C33 -130.6(2) . . . . ?
O5 C34 C33 C32 -28.2(4) . . . . ?
O5 C31 C32 C33 19.1(4) . . . . ?
C34 C33 C32 C31 5.5(4) . . . . ?
Ce1 O2 Si1 C4A -158.8(11) . . . . ?
Ce1 O2 Si1 C7A 99.7(9) . . . . ?
Ce1 O2 Si1 C10 -23.0(7) . . . . ?
Ce1 O2 Si1 C7 85.6(7) . . . . ?
Ce1 O2 Si1 C4 -149.1(7) . . . . ?
Ce1 O2 Si1 C10A -39.9(8) . . . . ?
C18 C16 Si2 O3 -172.1(2) . . . . ?
C17 C16 Si2 O3 59.4(2) . . . . ?
C18 C16 Si2 C13 -55.9(3) . . . . ?
C17 C16 Si2 C13 175.6(2) . . . . ?
C18 C16 Si2 C19 70.8(3) . . . . ?
C17 C16 Si2 C19 -57.7(3) . . . . ?
C15 C13 Si2 O3 -61.0(2) . . . . ?
C14 C13 Si2 O3 61.8(2) . . . . ?
C15 C13 Si2 C16 -176.1(2) . . . . ?
C14 C13 Si2 C16 -53.4(2) . . . . ?
C15 C13 Si2 C19 58.3(3) . . . . ?
C14 C13 Si2 C19 -178.9(2) . . . . ?
C21 C19 Si2 O3 166.4(3) . . . . ?
C20 C19 Si2 O3 38.9(3) . . . . ?
C21 C19 Si2 C16 -77.6(3) . . . . ?
C20 C19 Si2 C16 155.0(3) . . . . ?
C21 C19 Si2 C13 47.1(3) . . . . ?
C20 C19 Si2 C13 -80.4(3) . . . . ?
Ce1 O4 Si3 C28 -118.8(6) . . . . ?
Ce1 O4 Si3 C22 120.9(6) . . . . ?
Ce1 O4 Si3 C25 2.9(6) . . . . ?
C30 C28 Si3 O4 37.6(3) . . . . ?
C29 C28 Si3 O4 163.5(3) . . . . ?
C30 C28 Si3 C22 155.4(3) . . . . ?
C29 C28 Si3 C22 -78.7(3) . . . . ?
C30 C28 Si3 C25 -83.1(3) . . . . ?
C29 C28 Si3 C25 42.8(3) . . . . ?
C24 C22 Si3 O4 57.2(3) . . . . ?
C23 C22 Si3 O4 -176.2(3) . . . . ?
C24 C22 Si3 C28 -61.3(3) . . . . ?
C23 C22 Si3 C28 65.2(4) . . . . ?
C24 C22 Si3 C25 175.7(3) . . . . ?
C23 C22 Si3 C25 -57.7(4) . . . . ?
C27 C25 Si3 O4 -60.3(3) . . . . ?
C26 C25 Si3 O4 63.9(3) . . . . ?
C27 C25 Si3 C28 59.8(3) . . . . ?
C26 C25 Si3 C28 -176.1(2) . . . . ?
C27 C25 Si3 C22 -177.3(2) . . . . ?
C26 C25 Si3 C22 -53.2(3) . . . . ?
O2 Si1 C10 C12 178.5(10) . . . . ?
C7 Si1 C10 C12 65.0(12) . . . . ?
C4 Si1 C10 C12 -61.7(11) . . . . ?
O2 Si1 C10 C11 -53.6(5) . . . . ?
C7 Si1 C10 C11 -167.1(7) . . . . ?
C4 Si1 C10 C11 66.2(7) . . . . ?
O2 Si1 C4A C6A 62.8(18) . . . . ?
C7A Si1 C4A C6A 175.3(19) . . . . ?
C10A Si1 C4A C6A -55.5(18) . . . . ?
O2 Si1 C4A C5A -162.4(12) . . . . ?
C7A Si1 C4A C5A -49.9(18) . . . . ?
C10A Si1 C4A C5A 79.3(16) . . . . ?
O2 Si1 C7A C9A -60(2) . . . . ?
C4A Si1 C7A C9A -172(2) . . . . ?
C10A Si1 C7A C9A 71(2) . . . . ?
O2 Si1 C7A C8A 68(2) . . . . ?
C4A Si1 C7A C8A -44(2) . . . . ?
C10A Si1 C7A C8A -160.7(16) . . . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.102


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-tBu2hq_mo_Ub105_2_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2022466'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H162 Ce2 O10 Si6'
_chemical_formula_weight         1684.83

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.655(2)
_cell_length_b                   12.402(2)
_cell_length_c                   17.499(3)
_cell_angle_alpha                92.596(3)
_cell_angle_beta                 93.946(3)
_cell_angle_gamma                114.855(3)
_cell_volume                     2281.9(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4618
_cell_measurement_theta_min      2.2385
_cell_measurement_theta_max      25.2528

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    1.111
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4118
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   twinabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13404
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.816
_diffrn_reflns_theta_max         27.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             10190
_reflns_number_gt                9172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
 
 Refined with hklf5 format, but a third component is present, which 
 could not be indexed satisfactorily.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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)"
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+2.0870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10190
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.130


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-hq_mo_UB229A_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2022470'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97.07 H204.13 Ce2 O30 Si6'
_chemical_formula_weight         2300.34

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'
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7919(11)
_cell_length_b                   14.0585(12)
_cell_length_c                   20.0654(16)
_cell_angle_alpha                71.904(2)
_cell_angle_beta                 81.904(2)
_cell_angle_gamma                60.636(2)
_cell_volume                     3222.7(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.2745
_cell_measurement_theta_max      29.66

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_F_000             1227
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    0.815
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121853
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         29.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18242
_reflns_number_gt                16388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_vrf_PLAT601_5-hq_mo_UB229A_2_0m 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .  106 Ang**3
RESPONSE:  The compound is a complex with a "dampbell like" structure.
Packing of these complexes causes voids in the unit cell. No electron density is 
present for any solvent.
;

_vrf_PLAT041_5-hq_mo_UB229A_2_0m 
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: A disorder between THF and Me-THF has been applied. This may 
          lead to non-integer atom counts in cases of disorder.
          
;


_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+1.5219P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18242
_refine_ls_number_parameters     710
_refine_ls_number_restraints     307
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.54523(12) 0.49932(13) 0.43292(7) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.53434(13) 0.57991(14) 0.46410(8) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.557541 0.634870 0.439683 0.022 Uiso 1 1 calc R U . . .
C3 C 0.48977(13) 0.58036(14) 0.53064(8) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.483079 0.635414 0.551481 0.022 Uiso 1 1 calc R U . . .
C4 C 0.82278(14) 0.27705(15) 0.07578(9) 0.0237(3) Uani 1 1 d . . . . .
C5 C 0.85255(18) 0.36833(17) 0.07484(10) 0.0330(4) Uani 1 1 d . . . . .
H5A H 0.933217 0.334251 0.080726 0.050 Uiso 1 1 calc R U . . .
H5B H 0.814772 0.402019 0.113225 0.050 Uiso 1 1 calc R U . . .
H5C H 0.828824 0.427515 0.029980 0.050 Uiso 1 1 calc R U . . .
C6 C 0.69662(16) 0.32516(17) 0.07372(10) 0.0330(4) Uani 1 1 d . . . . .
H6A H 0.665609 0.389004 0.031458 0.049 Uiso 1 1 calc R U . . .
H6B H 0.664140 0.351580 0.115343 0.049 Uiso 1 1 calc R U . . .
H6C H 0.679201 0.265749 0.073028 0.049 Uiso 1 1 calc R U . . .
C7 C 0.87636(19) 0.22603(19) 0.01482(10) 0.0383(5) Uani 1 1 d . . . . .
H7A H 0.847477 0.285283 -0.029602 0.058 Uiso 1 1 calc R U . . .
H7B H 0.858812 0.165248 0.017701 0.058 Uiso 1 1 calc R U . . .
H7C H 0.957219 0.194791 0.017203 0.058 Uiso 1 1 calc R U . . .
C8 C 1.10548(14) 0.09916(16) 0.23204(10) 0.0294(4) Uani 1 1 d . . . . .
C9 C 1.16814(18) 0.1661(2) 0.21993(16) 0.0555(7) Uani 1 1 d . . . . .
H9A H 1.141385 0.227873 0.176345 0.083 Uiso 1 1 calc R U . . .
H9B H 1.247815 0.115702 0.216344 0.083 Uiso 1 1 calc R U . . .
H9C H 1.155825 0.197987 0.259258 0.083 Uiso 1 1 calc R U . . .
C10 C 1.13149(17) 0.0425(2) 0.17407(13) 0.0454(6) Uani 1 1 d . . . . .
H10A H 1.111568 0.100469 0.128613 0.068 Uiso 1 1 calc R U . . .
H10B H 1.088605 0.001677 0.180833 0.068 Uiso 1 1 calc R U . . .
H10C H 1.211148 -0.011195 0.175242 0.068 Uiso 1 1 calc R U . . .
C11 C 1.13305(19) 0.0113(2) 0.30304(14) 0.0623(8) Uani 1 1 d . . . . .
H11A H 1.088127 -0.027441 0.309863 0.093 Uiso 1 1 calc R U . . .
H11B H 1.116682 0.049027 0.339962 0.093 Uiso 1 1 calc R U . . .
H11C H 1.212178 -0.044426 0.305193 0.093 Uiso 1 1 calc R U . . .
C12 C 0.84405(17) -0.01290(16) 0.25871(11) 0.0337(4) Uani 1 1 d . . . . .
C13 C 0.72094(19) 0.0607(2) 0.23884(15) 0.0502(6) Uani 1 1 d . . . . .
H13A H 0.712325 0.117168 0.193534 0.075 Uiso 1 1 calc R U . . .
H13B H 0.681195 0.099633 0.274801 0.075 Uiso 1 1 calc R U . . .
H13C H 0.690166 0.012614 0.235417 0.075 Uiso 1 1 calc R U . . .
C14 C 0.85921(19) -0.09921(17) 0.33034(13) 0.0422(5) Uani 1 1 d . . . . .
H14A H 0.838110 -0.154771 0.326995 0.063 Uiso 1 1 calc R U . . .
H14B H 0.811965 -0.059712 0.364567 0.063 Uiso 1 1 calc R U . . .
H14C H 0.937267 -0.138497 0.345419 0.063 Uiso 1 1 calc R U . . .
C15 C 0.9105(2) -0.07357(19) 0.20370(13) 0.0493(6) Uani 1 1 d . . . . .
H15A H 0.902171 -0.017254 0.158366 0.074 Uiso 1 1 calc R U . . .
H15B H 0.882772 -0.123800 0.199637 0.074 Uiso 1 1 calc R U . . .
H15C H 0.989220 -0.118696 0.217693 0.074 Uiso 1 1 calc R U . . .
C16 C 0.38702(14) 0.20874(14) 0.40328(9) 0.0237(3) Uani 1 1 d . . . . .
C17 C 0.38550(18) 0.22343(18) 0.47574(10) 0.0335(4) Uani 1 1 d . . . . .
H17A H 0.461930 0.193171 0.491324 0.050 Uiso 1 1 calc R U . . .
H17B H 0.350405 0.182181 0.509035 0.050 Uiso 1 1 calc R U . . .
H17C H 0.343185 0.304359 0.473370 0.050 Uiso 1 1 calc R U . . .
C18 C 0.26880(16) 0.25829(18) 0.37703(11) 0.0353(4) Uani 1 1 d . . . . .
H18A H 0.226512 0.338344 0.376793 0.053 Uiso 1 1 calc R U . . .
H18B H 0.232894 0.215889 0.408066 0.053 Uiso 1 1 calc R U . . .
H18C H 0.270950 0.252519 0.329361 0.053 Uiso 1 1 calc R U . . .
C19 C 0.45415(19) 0.08396(16) 0.40424(12) 0.0378(5) Uani 1 1 d . . . . .
H19A H 0.454242 0.077142 0.357079 0.057 Uiso 1 1 calc R U . . .
H19B H 0.420538 0.040580 0.436942 0.057 Uiso 1 1 calc R U . . .
H19C H 0.530796 0.053976 0.419300 0.057 Uiso 1 1 calc R U . . .
C20 C 0.24217(13) 0.59437(14) 0.33655(9) 0.0225(3) Uani 1 1 d . . . . .
C21 C 0.28149(18) 0.66130(17) 0.27461(13) 0.0411(5) Uani 1 1 d . . . . .
H21A H 0.286700 0.636199 0.233200 0.062 Uiso 1 1 calc R U . . .
H21B H 0.354782 0.648355 0.285552 0.062 Uiso 1 1 calc R U . . .
H21C H 0.228360 0.742502 0.265115 0.062 Uiso 1 1 calc R U . . .
C22 C 0.22986(18) 0.6342(2) 0.40072(13) 0.0453(6) Uani 1 1 d . . . . .
H22A H 0.300434 0.628287 0.410736 0.068 Uiso 1 1 calc R U . . .
H22B H 0.209757 0.586550 0.440961 0.068 Uiso 1 1 calc R U . . .
H22C H 0.171409 0.713480 0.391989 0.068 Uiso 1 1 calc R U . . .
C23 C 0.13352(15) 0.60413(17) 0.31916(12) 0.0337(4) Uani 1 1 d . . . . .
H23A H 0.075995 0.683986 0.308207 0.051 Uiso 1 1 calc R U . . .
H23B H 0.110601 0.559167 0.359486 0.051 Uiso 1 1 calc R U . . .
H23C H 0.143780 0.575545 0.278559 0.051 Uiso 1 1 calc R U . . .
C24 C 0.35158(14) 0.39674(14) 0.17578(8) 0.0211(3) Uani 1 1 d . . . . .
C25 C 0.39148(17) 0.47690(17) 0.12712(9) 0.0304(4) Uani 1 1 d . . . . .
H25A H 0.410527 0.460094 0.081714 0.046 Uiso 1 1 calc R U . . .
H25B H 0.457352 0.466852 0.147748 0.046 Uiso 1 1 calc R U . . .
H25C H 0.332336 0.555567 0.120451 0.046 Uiso 1 1 calc R U . . .
C26 C 0.24369(17) 0.4185(2) 0.14775(11) 0.0383(5) Uani 1 1 d . . . . .
H26A H 0.187190 0.497562 0.143602 0.057 Uiso 1 1 calc R U . . .
H26B H 0.217916 0.367323 0.180018 0.057 Uiso 1 1 calc R U . . .
H26C H 0.256348 0.404756 0.101543 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4405(2) 0.27356(17) 0.18575(11) 0.0395(5) Uani 1 1 d . . . . .
H27A H 0.456745 0.256526 0.140417 0.059 Uiso 1 1 calc R U . . .
H27B H 0.413685 0.223356 0.218136 0.059 Uiso 1 1 calc R U . . .
H27C H 0.508323 0.261440 0.205131 0.059 Uiso 1 1 calc R U . . .
C28 C 0.55585(15) 0.83207(14) 0.24176(10) 0.0255(3) Uani 1 1 d . . . . .
C29 C 0.60764(19) 0.83302(18) 0.30377(11) 0.0361(4) Uani 1 1 d . . . . .
H29A H 0.673452 0.843116 0.288211 0.054 Uiso 1 1 calc R U . . .
H29B H 0.629431 0.760801 0.340381 0.054 Uiso 1 1 calc R U . . .
H29C H 0.553301 0.895770 0.322554 0.054 Uiso 1 1 calc R U . . .
C30 C 0.5131(2) 0.94706(16) 0.18674(12) 0.0400(5) Uani 1 1 d . . . . .
H30A H 0.574780 0.964234 0.170817 0.060 Uiso 1 1 calc R U . . .
H30B H 0.455615 1.006054 0.207210 0.060 Uiso 1 1 calc R U . . .
H30C H 0.481497 0.944868 0.146805 0.060 Uiso 1 1 calc R U . . .
C31 C 0.46361(15) 0.80046(16) 0.26704(11) 0.0309(4) Uani 1 1 d . . . . .
H31A H 0.428319 0.803633 0.226730 0.046 Uiso 1 1 calc R U . . .
H31B H 0.408008 0.854059 0.291767 0.046 Uiso 1 1 calc R U . . .
H31C H 0.494978 0.723282 0.298950 0.046 Uiso 1 1 calc R U . . .
C32 C 0.47934(15) 0.76264(15) 0.05761(9) 0.0243(3) Uani 1 1 d . . . . .
C33 C 0.4463(2) 0.8664(2) -0.00573(12) 0.0504(6) Uani 1 1 d . . . . .
H33A H 0.513382 0.865323 -0.030271 0.076 Uiso 1 1 calc R U . . .
H33B H 0.405030 0.935524 0.009780 0.076 Uiso 1 1 calc R U . . .
H33C H 0.399318 0.865294 -0.037517 0.076 Uiso 1 1 calc R U . . .
C34 C 0.37698(16) 0.76371(19) 0.09792(11) 0.0362(4) Uani 1 1 d . . . . .
H34A H 0.328941 0.761132 0.067626 0.054 Uiso 1 1 calc R U . . .
H34B H 0.336042 0.833329 0.112914 0.054 Uiso 1 1 calc R U . . .
H34C H 0.399995 0.697365 0.139190 0.054 Uiso 1 1 calc R U . . .
C35 C 0.54460(16) 0.65376(17) 0.03565(10) 0.0315(4) Uani 1 1 d . . . . .
H35A H 0.497499 0.649140 0.005789 0.047 Uiso 1 1 calc R U . . .
H35B H 0.568141 0.588257 0.077439 0.047 Uiso 1 1 calc R U . . .
H35C H 0.610296 0.653590 0.009540 0.047 Uiso 1 1 calc R U . . .
C36 C 0.82361(16) 0.68942(18) 0.07858(10) 0.0321(4) Uani 1 1 d . U . . .
C40 C 0.72209(17) 0.15425(16) 0.40165(10) 0.0329(4) Uani 1 1 d . . . . .
H40A H 0.771943 0.112370 0.368473 0.040 Uiso 1 1 calc R U . . .
H40B H 0.644533 0.176189 0.391439 0.040 Uiso 1 1 calc R U . . .
C41 C 0.7544(2) 0.0812(2) 0.47678(14) 0.0593(7) Uani 1 1 d . . . . .
H41A H 0.696914 0.058784 0.498551 0.071 Uiso 1 1 calc R U . . .
H41B H 0.826417 0.011575 0.478578 0.071 Uiso 1 1 calc R U . . .
C42 C 0.7634(2) 0.1552(2) 0.51408(11) 0.0515(6) Uani 1 1 d . . . . .
H42A H 0.822193 0.109042 0.550946 0.062 Uiso 1 1 calc R U . . .
H42B H 0.691881 0.197846 0.535599 0.062 Uiso 1 1 calc R U . . .
C43 C 0.79335(17) 0.23503(18) 0.45587(10) 0.0348(4) Uani 1 1 d . . . . .
H43 H 0.765802 0.308439 0.467298 0.042 Uiso 1 1 calc R U . . .
C44 C 0.91615(19) 0.1852(2) 0.44227(14) 0.0547(7) Uani 1 1 d . . . . .
H44A H 0.943641 0.110778 0.434313 0.082 Uiso 1 1 calc R U . . .
H44B H 0.954974 0.176169 0.482910 0.082 Uiso 1 1 calc R U . . .
H44C H 0.929903 0.235999 0.400710 0.082 Uiso 1 1 calc R U . . .
O1 O 0.58951(9) 0.49860(10) 0.36830(5) 0.0192(2) Uani 1 1 d . . . . .
O2 O 0.77558(9) 0.28608(9) 0.24113(6) 0.0172(2) Uani 1 1 d . . . . .
O3 O 0.51491(9) 0.40188(9) 0.28082(6) 0.0180(2) Uani 1 1 d . . . . .
O4 O 0.62932(9) 0.56875(9) 0.20095(5) 0.0167(2) Uani 1 1 d . . . . .
O5 O 0.73297(10) 0.25378(10) 0.39536(6) 0.0258(3) Uani 1 1 d . . . . .
O6 O 0.81882(9) 0.43856(10) 0.31442(6) 0.0212(2) Uani 1 1 d . . . . .
O7 O 0.86517(10) 0.18359(10) 0.13813(6) 0.0216(2) Uani 1 1 d . . . . .
O8 O 0.98938(9) 0.18072(10) 0.23176(6) 0.0222(2) Uani 1 1 d . . . . .
O9 O 0.88879(10) 0.05678(9) 0.26648(6) 0.0226(2) Uani 1 1 d . . . . .
O10 O 0.44596(9) 0.26322(9) 0.35686(6) 0.0197(2) Uani 1 1 d . . . . .
O11 O 0.32392(9) 0.47545(9) 0.35513(6) 0.0189(2) Uani 1 1 d . . . . .
O12 O 0.32445(9) 0.42246(9) 0.24225(6) 0.0179(2) Uani 1 1 d . . . . .
O13 O 0.64450(9) 0.74731(10) 0.21230(6) 0.0209(2) Uani 1 1 d . . . . .
O14 O 0.54463(10) 0.77247(10) 0.10247(6) 0.0231(2) Uani 1 1 d . . . . .
O15 O 0.76513(10) 0.63297(10) 0.12400(6) 0.0227(2) Uani 1 1 d . . . . .
Si1 Si 0.87636(3) 0.17936(3) 0.21874(2) 0.01593(8) Uani 1 1 d . . . . .
Si2 Si 0.64295(3) 0.67960(4) 0.15980(2) 0.01567(8) Uani 1 1 d . . . . .
Si3 Si 0.40325(3) 0.39285(3) 0.30688(2) 0.01435(8) Uani 1 1 d . . . . .
Ce1 Ce 0.65804(2) 0.42042(2) 0.28579(2) 0.01243(3) Uani 1 1 d . . . . .
C37 C 0.7848(4) 0.8071(3) 0.0849(2) 0.0569(12) Uani 0.667(4) 1 d . U P A 1
H37A H 0.826249 0.841631 0.052332 0.085 Uiso 0.667(4) 1 calc R U P A 1
H37B H 0.797823 0.801838 0.133010 0.085 Uiso 0.667(4) 1 calc R U P A 1
H37C H 0.705157 0.854040 0.073551 0.085 Uiso 0.667(4) 1 calc R U P A 1
C49 C 0.8200(4) 0.4942(4) 0.4189(2) 0.0447(12) Uani 0.525(6) 1 d D U P B 1
H49A H 0.769114 0.466998 0.445958 0.067 Uiso 0.525(6) 1 calc R U P B 1
H49B H 0.799856 0.568479 0.424598 0.067 Uiso 0.525(6) 1 calc R U P B 1
H49C H 0.896417 0.439939 0.435866 0.067 Uiso 0.525(6) 1 calc R U P B 1
C48 C 0.8135(5) 0.5029(6) 0.3601(3) 0.0382(11) Uani 0.525(6) 1 d . U P B 1
H48 H 0.739888 0.572364 0.346403 0.046 Uiso 0.525(6) 1 calc R U P B 1
C47 C 0.8990(5) 0.5509(5) 0.3232(3) 0.0460(11) Uani 0.525(6) 1 d D U P B 1
H47A H 0.859666 0.626517 0.289023 0.055 Uiso 0.525(6) 1 calc R U P B 1
H47B H 0.937492 0.557024 0.358535 0.055 Uiso 0.525(6) 1 calc R U P B 1
C46 C 0.9821(8) 0.4612(7) 0.2860(4) 0.0323(12) Uani 0.525(6) 1 d . U P B 1
H46A H 1.009197 0.496685 0.242149 0.039 Uiso 0.525(6) 1 calc R U P B 1
H46B H 1.046562 0.401432 0.316881 0.039 Uiso 0.525(6) 1 calc R U P B 1
C45 C 0.9163(18) 0.4148(19) 0.2713(10) 0.0256(15) Uani 0.525(6) 1 d . U P B 1
H45A H 0.893175 0.448084 0.221248 0.031 Uiso 0.525(6) 1 calc R U P B 1
H45B H 0.962389 0.331547 0.279890 0.031 Uiso 0.525(6) 1 calc R U P B 1
C38 C 0.8013(4) 0.6978(4) 0.00269(17) 0.0517(10) Uani 0.667(4) 1 d . U P A 1
H38A H 0.722225 0.748862 -0.009163 0.078 Uiso 0.667(4) 1 calc R U P A 1
H38B H 0.821543 0.622175 -0.000542 0.078 Uiso 0.667(4) 1 calc R U P A 1
H38C H 0.846066 0.727823 -0.030118 0.078 Uiso 0.667(4) 1 calc R U P A 1
C39 C 0.9451(3) 0.6139(4) 0.0939(2) 0.0563(12) Uani 0.667(4) 1 d . U P A 1
H39A H 0.966923 0.539377 0.087979 0.084 Uiso 0.667(4) 1 calc R U P A 1
H39B H 0.960881 0.604793 0.142270 0.084 Uiso 0.667(4) 1 calc R U P A 1
H39C H 0.987154 0.647927 0.061574 0.084 Uiso 0.667(4) 1 calc R U P A 1
C37A C 0.8827(7) 0.7066(8) 0.1331(4) 0.0571(19) Uani 0.333(4) 1 d . U P A 2
H37D H 0.944707 0.633311 0.156453 0.086 Uiso 0.333(4) 1 calc R U P A 2
H37E H 0.828912 0.737235 0.168243 0.086 Uiso 0.333(4) 1 calc R U P A 2
H37F H 0.911036 0.759833 0.108332 0.086 Uiso 0.333(4) 1 calc R U P A 2
C38A C 0.7525(7) 0.7947(9) 0.0303(6) 0.085(4) Uani 0.333(4) 1 d . U P A 2
H38D H 0.797603 0.827113 0.000158 0.128 Uiso 0.333(4) 1 calc R U P A 2
H38E H 0.700018 0.847816 0.056384 0.128 Uiso 0.333(4) 1 calc R U P A 2
H38F H 0.711291 0.781449 0.001395 0.128 Uiso 0.333(4) 1 calc R U P A 2
C39A C 0.9136(7) 0.6040(7) 0.0464(5) 0.057(2) Uani 0.333(4) 1 d . U P A 2
H39D H 0.881022 0.586338 0.014552 0.085 Uiso 0.333(4) 1 calc R U P A 2
H39E H 0.956854 0.534590 0.083268 0.085 Uiso 0.333(4) 1 calc R U P A 2
H39F H 0.962471 0.634536 0.020054 0.085 Uiso 0.333(4) 1 calc R U P A 2
C45A C 0.914(2) 0.414(2) 0.2655(11) 0.0257(18) Uani 0.475(6) 1 d . U P B 2
H45C H 0.891142 0.464862 0.217279 0.031 Uiso 0.475(6) 1 calc R U P B 2
H45D H 0.952710 0.333922 0.264715 0.031 Uiso 0.475(6) 1 calc R U P B 2
C46A C 0.9875(9) 0.4430(9) 0.3027(5) 0.0379(15) Uani 0.475(6) 1 d . U P B 2
H46C H 1.054613 0.439812 0.276001 0.045 Uiso 0.475(6) 1 calc R U P B 2
H46D H 1.007440 0.396449 0.351978 0.045 Uiso 0.475(6) 1 calc R U P B 2
C47A C 0.8885(5) 0.5706(6) 0.2952(3) 0.0342(10) Uani 0.475(6) 1 d . U P B 2
H47C H 0.907262 0.613411 0.317503 0.041 Uiso 0.475(6) 1 calc R U P B 2
H47D H 0.864459 0.614137 0.245923 0.041 Uiso 0.475(6) 1 calc R U P B 2
C48A C 0.8050(4) 0.5356(5) 0.3368(3) 0.0248(10) Uani 0.475(6) 1 d . U P B 2
H48C H 0.819961 0.512319 0.387753 0.030 Uiso 0.475(6) 1 calc R U P B 2
H48D H 0.728305 0.599247 0.326551 0.030 Uiso 0.475(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.3540(17) . ?
C1 C3 1.394(2) 2_666 ?
C1 C2 1.395(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 O7 1.437(2) . ?
C4 C5 1.522(3) . ?
C4 C7 1.526(2) . ?
C4 C6 1.528(2) . ?
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 O8 1.4411(19) . ?
C8 C9 1.512(3) . ?
C8 C10 1.514(3) . ?
C8 C11 1.516(3) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O9 1.442(2) . ?
C12 C15 1.523(3) . ?
C12 C13 1.524(3) . ?
C12 C14 1.528(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O10 1.439(2) . ?
C16 C18 1.524(3) . ?
C16 C19 1.525(3) . ?
C16 C17 1.527(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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 O11 1.4449(19) . ?
C20 C22 1.514(3) . ?
C20 C23 1.517(2) . ?
C20 C21 1.519(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O12 1.4407(18) . ?
C24 C25 1.516(2) . ?
C24 C26 1.519(2) . ?
C24 C27 1.521(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O13 1.4385(19) . ?
C28 C31 1.518(3) . ?
C28 C30 1.523(3) . ?
C28 C29 1.526(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O14 1.438(2) . ?
C32 C35 1.518(3) . ?
C32 C33 1.520(3) . ?
C32 C34 1.521(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38A 1.429(9) . ?
C36 O15 1.443(2) . ?
C36 C39A 1.481(7) . ?
C36 C39 1.492(4) . ?
C36 C37 1.510(4) . ?
C36 C38 1.553(4) . ?
C36 C37A 1.591(8) . ?
C40 O5 1.445(2) . ?
C40 C41 1.518(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.515(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.516(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O5 1.452(2) . ?
C43 C44 1.503(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1 Ce1 2.1244(10) . ?
O2 Si1 1.6071(11) . ?
O2 Ce1 2.1534(10) . ?
O3 Si3 1.6078(11) . ?
O3 Ce1 2.1334(11) . ?
O4 Si2 1.6093(11) . ?
O4 Ce1 2.1396(11) . ?
O5 Ce1 2.5409(11) . ?
O6 C45 1.44(2) . ?
O6 C48 1.447(6) . ?
O6 C48A 1.483(6) . ?
O6 C45A 1.49(2) . ?
O6 Ce1 2.5132(11) . ?
O7 Si1 1.6263(12) . ?
O8 Si1 1.6264(12) . ?
O9 Si1 1.6272(12) . ?
O10 Si3 1.6284(12) . ?
O11 Si3 1.6238(11) . ?
O12 Si3 1.6293(11) . ?
O13 Si2 1.6327(12) . ?
O14 Si2 1.6238(12) . ?
O15 Si2 1.6290(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C49 C48 1.159(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 C47 1.619(7) . ?
C48 H48 1.0000 . ?
C47 C46 1.546(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C46 C45 1.45(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C45A C46A 1.59(2) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A C47A 1.611(13) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A C48A 1.516(7) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?

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 120.73(13) . 2_666 ?
O1 C1 C2 120.25(14) . . ?
C3 C1 C2 119.01(13) 2_666 . ?
C3 C2 C1 120.43(14) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C1 120.55(14) . 2_666 ?
C2 C3 H3 119.7 . . ?
C1 C3 H3 119.7 2_666 . ?
O7 C4 C5 111.15(14) . . ?
O7 C4 C7 105.55(14) . . ?
C5 C4 C7 110.94(16) . . ?
O7 C4 C6 107.84(14) . . ?
C5 C4 C6 110.72(16) . . ?
C7 C4 C6 110.48(16) . . ?
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 . . ?
O8 C8 C9 105.73(16) . . ?
O8 C8 C10 111.65(15) . . ?
C9 C8 C10 109.43(19) . . ?
O8 C8 C11 107.62(16) . . ?
C9 C8 C11 112.0(2) . . ?
C10 C8 C11 110.4(2) . . ?
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 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O9 C12 C15 108.95(17) . . ?
O9 C12 C13 109.72(15) . . ?
C15 C12 C13 111.7(2) . . ?
O9 C12 C14 105.65(16) . . ?
C15 C12 C14 110.23(17) . . ?
C13 C12 C14 110.36(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O10 C16 C18 111.67(14) . . ?
O10 C16 C19 104.99(14) . . ?
C18 C16 C19 110.26(16) . . ?
O10 C16 C17 108.14(14) . . ?
C18 C16 C17 110.42(16) . . ?
C19 C16 C17 111.24(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 C20 C22 106.10(14) . . ?
O11 C20 C23 108.12(14) . . ?
C22 C20 C23 110.64(16) . . ?
O11 C20 C21 110.36(14) . . ?
C22 C20 C21 110.54(18) . . ?
C23 C20 C21 110.95(17) . . ?
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 . . ?
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 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 C25 108.63(13) . . ?
O12 C24 C26 105.61(14) . . ?
C25 C24 C26 110.14(15) . . ?
O12 C24 C27 110.24(13) . . ?
C25 C24 C27 110.82(16) . . ?
C26 C24 C27 111.25(17) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O13 C28 C31 110.41(13) . . ?
O13 C28 C30 108.91(15) . . ?
C31 C28 C30 111.46(17) . . ?
O13 C28 C29 105.74(15) . . ?
C31 C28 C29 109.90(16) . . ?
C30 C28 C29 110.25(16) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O14 C32 C35 111.54(14) . . ?
O14 C32 C33 106.05(15) . . ?
C35 C32 C33 110.97(17) . . ?
O14 C32 C34 107.77(14) . . ?
C35 C32 C34 109.77(16) . . ?
C33 C32 C34 110.65(17) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38A C36 O15 113.7(3) . . ?
C38A C36 C39A 115.4(7) . . ?
O15 C36 C39A 106.1(3) . . ?
O15 C36 C39 107.7(2) . . ?
O15 C36 C37 113.16(19) . . ?
C39 C36 C37 112.3(3) . . ?
O15 C36 C38 106.02(18) . . ?
C39 C36 C38 107.9(3) . . ?
C37 C36 C38 109.5(3) . . ?
C38A C36 C37A 112.1(7) . . ?
O15 C36 C37A 102.2(3) . . ?
C39A C36 C37A 106.2(5) . . ?
O5 C40 C41 106.19(18) . . ?
O5 C40 H40A 110.5 . . ?
C41 C40 H40A 110.5 . . ?
O5 C40 H40B 110.5 . . ?
C41 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C42 C41 C40 105.14(19) . . ?
C42 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 103.35(18) . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C43 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
O5 C43 C44 110.78(18) . . ?
O5 C43 C42 103.47(18) . . ?
C44 C43 C42 112.88(18) . . ?
O5 C43 H43 109.8 . . ?
C44 C43 H43 109.8 . . ?
C42 C43 H43 109.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 O1 Ce1 151.76(10) . . ?
Si1 O2 Ce1 170.45(7) . . ?
Si3 O3 Ce1 157.93(7) . . ?
Si2 O4 Ce1 154.68(7) . . ?
C40 O5 C43 109.61(14) . . ?
C40 O5 Ce1 119.15(10) . . ?
C43 O5 Ce1 131.17(11) . . ?
C45 O6 C48 110.8(7) . . ?
C48A O6 C45A 105.8(8) . . ?
C45 O6 Ce1 121.9(6) . . ?
C48 O6 Ce1 124.9(2) . . ?
C48A O6 Ce1 123.3(2) . . ?
C45A O6 Ce1 117.4(6) . . ?
C4 O7 Si1 131.64(10) . . ?
C8 O8 Si1 132.42(11) . . ?
C12 O9 Si1 132.24(11) . . ?
C16 O10 Si3 131.52(10) . . ?
C20 O11 Si3 131.25(10) . . ?
C24 O12 Si3 131.34(10) . . ?
C28 O13 Si2 131.55(11) . . ?
C32 O14 Si2 133.04(11) . . ?
C36 O15 Si2 132.92(12) . . ?
O2 Si1 O7 112.86(6) . . ?
O2 Si1 O8 105.87(6) . . ?
O7 Si1 O8 111.83(6) . . ?
O2 Si1 O9 114.00(6) . . ?
O7 Si1 O9 105.77(6) . . ?
O8 Si1 O9 106.44(6) . . ?
O4 Si2 O14 113.67(6) . . ?
O4 Si2 O15 105.97(6) . . ?
O14 Si2 O15 112.04(7) . . ?
O4 Si2 O13 112.67(6) . . ?
O14 Si2 O13 106.09(6) . . ?
O15 Si2 O13 106.25(6) . . ?
O3 Si3 O11 114.79(6) . . ?
O3 Si3 O10 105.02(6) . . ?
O11 Si3 O10 106.19(6) . . ?
O3 Si3 O12 112.82(6) . . ?
O11 Si3 O12 105.71(6) . . ?
O10 Si3 O12 112.27(6) . . ?
O1 Ce1 O3 91.82(4) . . ?
O1 Ce1 O4 98.94(4) . . ?
O3 Ce1 O4 102.75(4) . . ?
O1 Ce1 O2 154.30(4) . . ?
O3 Ce1 O2 98.01(4) . . ?
O4 Ce1 O2 101.91(4) . . ?
O1 Ce1 O6 79.42(4) . . ?
O3 Ce1 O6 169.79(4) . . ?
O4 Ce1 O6 83.95(4) . . ?
O2 Ce1 O6 87.98(4) . . ?
O1 Ce1 O5 76.88(4) . . ?
O3 Ce1 O5 92.58(4) . . ?
O4 Ce1 O5 164.29(4) . . ?
O2 Ce1 O5 79.00(4) . . ?
O6 Ce1 O5 80.40(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C48 O6 141.1(6) . . ?
C49 C48 C47 103.2(4) . . ?
O6 C48 C47 102.0(4) . . ?
C49 C48 H48 101.7 . . ?
O6 C48 H48 101.7 . . ?
C47 C48 H48 101.7 . . ?
C46 C47 C48 103.7(6) . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
C48 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C45 C46 C47 103.2(12) . . ?
C45 C46 H46A 111.1 . . ?
C47 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
C47 C46 H46B 111.1 . . ?
H46A C46 H46B 109.1 . . ?
O6 C45 C46 111.5(13) . . ?
O6 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
O6 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C37A H37D 109.5 . . ?
C36 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36 C38A H38D 109.5 . . ?
C36 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C36 C39A H39D 109.5 . . ?
C36 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C36 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
O6 C45A C46A 98.4(13) . . ?
O6 C45A H45C 112.1 . . ?
C46A C45A H45C 112.1 . . ?
O6 C45A H45D 112.1 . . ?
C46A C45A H45D 112.1 . . ?
H45C C45A H45D 109.7 . . ?
C45A C46A C47A 91.8(12) . . ?
C45A C46A H46C 113.3 . . ?
C47A C46A H46C 113.3 . . ?
C45A C46A H46D 113.3 . . ?
C47A C46A H46D 113.3 . . ?
H46C C46A H46D 110.6 . . ?
C48A C47A C46A 95.4(6) . . ?
C48A C47A H47C 112.7 . . ?
C46A C47A H47C 112.7 . . ?
C48A C47A H47D 112.7 . . ?
C46A C47A H47D 112.7 . . ?
H47C C47A H47D 110.1 . . ?
O6 C48A C47A 105.8(4) . . ?
O6 C48A H48C 110.6 . . ?
C47A C48A H48C 110.6 . . ?
O6 C48A H48D 110.6 . . ?
C47A C48A H48D 110.6 . . ?
H48C C48A H48D 108.7 . . ?

_refine_diff_density_max         1.002
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.069


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7_mo_ub232b_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2022474'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H132 Ce2 Co2 D8 N6 O3 Si12'
_chemical_formula_weight         1809.06

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'
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'
Co Co 0.3494 0.9721 '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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   11.7272(6)
_cell_length_b                   20.2947(10)
_cell_length_c                   21.6422(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.9900(10)
_cell_angle_gamma                90
_cell_volume                     5072.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.3695
_cell_measurement_theta_max      24.40

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    1.380
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5788
_exptl_absorpt_correction_T_max  0.7137
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127866
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.385
_diffrn_reflns_theta_max         28.235
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12529
_reflns_number_gt                9572
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_vrf_PLAT413_7_mo_ub232b_0m_sq   
;
PROBLEM: Short Inter XH3 .. XHn     H4B      ..H28D    1.94 Ang.  
RESPONSE: Disordered THF, next to a methyl group.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE,Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+5.4762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12529
_refine_ls_number_parameters     501
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_1 C 0.7620(9) 0.3857(6) 0.3468(6) 0.036(3) Uani 0.42(2) 1 d D U P A 1
H1_1 H 0.811480 0.422537 0.367091 0.043 Uiso 0.42(2) 1 calc R U P A 1
C2_1 C 0.7950(12) 0.3199(7) 0.3448(8) 0.042(3) Uani 0.42(2) 1 d D U P A 1
H2_1 H 0.871911 0.301553 0.364474 0.050 Uiso 0.42(2) 1 calc R U P A 1
C3_1 C 0.7015(13) 0.2832(6) 0.3156(9) 0.040(3) Uani 0.42(2) 1 d D U P A 1
H3_1 H 0.699089 0.234233 0.310631 0.048 Uiso 0.42(2) 1 calc R U P A 1
C4_1 C 0.6085(11) 0.3262(7) 0.2989(8) 0.043(3) Uani 0.42(2) 1 d D U P A 1
H4_1 H 0.528491 0.313407 0.278426 0.052 Uiso 0.42(2) 1 calc R U P A 1
C5_1 C 0.6454(8) 0.3909(6) 0.3174(7) 0.038(3) Uani 0.42(2) 1 d D U P A 1
H5_1 H 0.596815 0.431699 0.312891 0.046 Uiso 0.42(2) 1 calc R U P A 1
C1_2 C 0.6192(9) 0.3466(7) 0.2885(6) 0.054(3) Uani 0.58(2) 1 d D U P A 2
H1_2 H 0.539626 0.333318 0.267743 0.065 Uiso 0.58(2) 1 calc R U P A 2
C2_2 C 0.7089(10) 0.3036(7) 0.3160(7) 0.052(3) Uani 0.58(2) 1 d D U P A 2
H2_2 H 0.703553 0.254488 0.317530 0.063 Uiso 0.58(2) 1 calc R U P A 2
C3_2 C 0.8077(9) 0.3407(7) 0.3375(6) 0.049(3) Uani 0.58(2) 1 d D U P A 2
H3_2 H 0.885572 0.322937 0.356164 0.058 Uiso 0.58(2) 1 calc R U P A 2
C4_2 C 0.7812(9) 0.4064(6) 0.3239(7) 0.053(3) Uani 0.58(2) 1 d D U P A 2
H4_2 H 0.837398 0.443802 0.330685 0.063 Uiso 0.58(2) 1 calc R U P A 2
C5_2 C 0.6637(9) 0.4108(6) 0.2934(7) 0.058(3) Uani 0.58(2) 1 d D U P A 2
H5_2 H 0.622356 0.451715 0.276098 0.069 Uiso 0.58(2) 1 calc R U P A 2
C1 C 0.2591(2) 0.20829(13) 0.31635(14) 0.0318(7) Uani 1 1 d . . . . .
C2 C 0.1520(3) 0.20646(15) 0.27692(15) 0.0354(7) Uani 1 1 d . . . . .
H2 H 0.083538 0.205265 0.294755 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3570(3) 0.20633(15) 0.28804(15) 0.0377(7) Uani 1 1 d . . . . .
H3 H 0.431543 0.204887 0.313605 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0402(3) 0.1074(2) 0.5253(2) 0.0616(11) Uani 1 1 d . . . . .
H4A H -0.007919 0.069006 0.549668 0.092 Uiso 1 1 calc R U . . .
H4B H -0.108184 0.093982 0.494896 0.092 Uiso 1 1 calc R U . . .
H4C H -0.062902 0.140737 0.553573 0.092 Uiso 1 1 calc R U . . .
C5 C 0.0010(3) 0.21307(16) 0.43393(16) 0.0425(8) Uani 1 1 d . . . . .
H5A H 0.057054 0.233255 0.410983 0.064 Uiso 1 1 calc R U . . .
H5B H -0.025536 0.246016 0.461375 0.064 Uiso 1 1 calc R U . . .
H5C H -0.065369 0.196641 0.404038 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1012(3) 0.07803(17) 0.42551(18) 0.0548(10) Uani 1 1 d . . . . .
H6A H 0.152558 0.096141 0.398543 0.082 Uiso 1 1 calc R U . . .
H6B H 0.028156 0.064184 0.399598 0.082 Uiso 1 1 calc R U . . .
H6C H 0.138415 0.039983 0.448572 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2939(3) 0.05175(17) 0.60363(19) 0.0538(9) Uani 1 1 d . . . . .
H7A H 0.358539 0.047357 0.580685 0.081 Uiso 1 1 calc R U . . .
H7B H 0.229167 0.024220 0.583711 0.081 Uiso 1 1 calc R U . . .
H7C H 0.318710 0.037525 0.647163 0.081 Uiso 1 1 calc R U . . .
C8 C 0.1422(3) 0.1467(2) 0.65932(18) 0.0565(10) Uani 1 1 d . . . . .
H8A H 0.104689 0.190052 0.655101 0.085 Uiso 1 1 calc R U . . .
H8B H 0.184445 0.141351 0.702231 0.085 Uiso 1 1 calc R U . . .
H8C H 0.083250 0.112206 0.650238 0.085 Uiso 1 1 calc R U . . .
C9 C 0.3771(3) 0.18939(18) 0.63924(16) 0.0431(8) Uani 1 1 d . . . . .
H9A H 0.356021 0.236019 0.640732 0.065 Uiso 1 1 calc R U . . .
H9B H 0.438636 0.184343 0.614207 0.065 Uiso 1 1 calc R U . . .
H9C H 0.404596 0.173352 0.681941 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0104(3) 0.41134(18) 0.4838(2) 0.0588(11) Uani 1 1 d . . . . .
H10A H 0.014763 0.444277 0.451187 0.088 Uiso 1 1 calc R U . . .
H10B H -0.030160 0.430164 0.515652 0.088 Uiso 1 1 calc R U . . .
H10C H -0.031964 0.372609 0.464945 0.088 Uiso 1 1 calc R U . . .
C11 C 0.1406(4) 0.3252(2) 0.5836(2) 0.0724(13) Uani 1 1 d . . . . .
H11A H 0.214912 0.318053 0.611421 0.109 Uiso 1 1 calc R U . . .
H11B H 0.112701 0.283415 0.563896 0.109 Uiso 1 1 calc R U . . .
H11C H 0.084073 0.342199 0.608064 0.109 Uiso 1 1 calc R U . . .
C12 C 0.2301(4) 0.45962(19) 0.5660(2) 0.0727(14) Uani 1 1 d . . . . .
H12A H 0.311805 0.449887 0.581822 0.109 Uiso 1 1 calc R U . . .
H12B H 0.190563 0.469093 0.601366 0.109 Uiso 1 1 calc R U . . .
H12C H 0.224384 0.497990 0.538154 0.109 Uiso 1 1 calc R U . . .
C13 C 0.2748(4) 0.48750(18) 0.4135(3) 0.0756(14) Uani 1 1 d . . . . .
H13A H 0.340145 0.497502 0.446934 0.113 Uiso 1 1 calc R U . . .
H13B H 0.203539 0.505790 0.424448 0.113 Uiso 1 1 calc R U . . .
H13C H 0.288532 0.507080 0.374049 0.113 Uiso 1 1 calc R U . . .
C14 C 0.1406(3) 0.38095(17) 0.3352(2) 0.0590(11) Uani 1 1 d . . . . .
H14A H 0.128987 0.333478 0.328592 0.089 Uiso 1 1 calc R U . . .
H14B H 0.162052 0.400816 0.297507 0.089 Uiso 1 1 calc R U . . .
H14C H 0.068841 0.401063 0.343458 0.089 Uiso 1 1 calc R U . . .
C15 C 0.3972(3) 0.3674(2) 0.3795(2) 0.0600(11) Uani 1 1 d . . . . .
H15A H 0.395692 0.319401 0.374393 0.090 Uiso 1 1 calc R U . . .
H15B H 0.463092 0.379892 0.411655 0.090 Uiso 1 1 calc R U . . .
H15C H 0.404774 0.388270 0.339558 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6401(3) 0.09425(16) 0.54655(15) 0.0397(7) Uani 1 1 d . . . . .
H16A H 0.710301 0.117289 0.566524 0.060 Uiso 1 1 calc R U . . .
H16B H 0.661250 0.052033 0.529694 0.060 Uiso 1 1 calc R U . . .
H16C H 0.589966 0.086353 0.577629 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4340(3) 0.09458(14) 0.44517(15) 0.0366(7) Uani 1 1 d . . . . .
H17A H 0.398159 0.113867 0.404957 0.055 Uiso 1 1 calc R U . . .
H17B H 0.377270 0.093196 0.473476 0.055 Uiso 1 1 calc R U . . .
H17C H 0.460221 0.049748 0.438281 0.055 Uiso 1 1 calc R U . . .
C18 C 0.6567(3) 0.15189(15) 0.42046(15) 0.0378(7) Uani 1 1 d . . . . .
H18A H 0.616701 0.176526 0.384117 0.057 Uiso 1 1 calc R U . . .
H18B H 0.674836 0.107477 0.407268 0.057 Uiso 1 1 calc R U . . .
H18C H 0.728530 0.174700 0.438258 0.057 Uiso 1 1 calc R U . . .
C22 C 0.0894(3) -0.0110(3) 0.20994(19) 0.0643(12) Uani 1 1 d . . . . .
H22 H 0.067606 0.012353 0.168892 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7042(3) 0.31858(19) 0.4945(2) 0.0574(10) Uani 1 1 d . . . . .
H21A H 0.658745 0.334413 0.454959 0.086 Uiso 1 1 calc R U . . .
H21B H 0.760894 0.286055 0.485537 0.086 Uiso 1 1 calc R U . . .
H21C H 0.744632 0.355744 0.517503 0.086 Uiso 1 1 calc R U . . .
C20 C 0.7007(3) 0.25012(18) 0.61663(18) 0.0540(10) Uani 1 1 d . . . . .
H20A H 0.653596 0.227453 0.643307 0.081 Uiso 1 1 calc R U . . .
H20B H 0.739488 0.287973 0.639294 0.081 Uiso 1 1 calc R U . . .
H20C H 0.758853 0.219650 0.605671 0.081 Uiso 1 1 calc R U . . .
C19 C 0.5146(3) 0.34731(16) 0.56876(16) 0.0423(8) Uani 1 1 d . . . . .
H19A H 0.464097 0.329115 0.596170 0.063 Uiso 1 1 calc R U . . .
H19B H 0.467125 0.367368 0.531813 0.063 Uiso 1 1 calc R U . . .
H19C H 0.565334 0.380836 0.591658 0.063 Uiso 1 1 calc R U . . .
C23 C 0.0949(4) -0.0784(3) 0.2184(2) 0.0777(15) Uani 1 1 d . . . . .
H23 H 0.078551 -0.112093 0.184388 0.093 Uiso 1 1 calc R U . . .
C24 C 0.1284(4) -0.0916(2) 0.2817(2) 0.0740(13) Uani 1 1 d . . . . .
H24 H 0.140559 -0.136487 0.300759 0.089 Uiso 1 1 calc R U . . .
C25 C 0.1450(3) -0.03198(19) 0.31461(18) 0.0495(9) Uani 1 1 d . . . . .
H25 H 0.169864 -0.026735 0.360935 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1224(4) 0.0197(2) 0.2699(2) 0.0731(13) Uani 1 1 d . . . . .
H26 H 0.126382 0.068084 0.278693 0.088 Uiso 1 1 calc R U . . .
N1 N 0.19617(19) 0.16813(12) 0.52869(11) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.2377(2) 0.35386(12) 0.46934(14) 0.0433(7) Uani 1 1 d . . . . .
N3 N 0.51633(19) 0.22031(11) 0.50501(12) 0.0301(5) Uani 1 1 d . . . . .
O1 O 0.26746(17) 0.21352(10) 0.37888(10) 0.0354(5) Uani 1 1 d . . . . .
O2 O 0.750000 0.15206(18) 0.250000 0.0922(16) Uani 1 2 d S T P . .
Si1 Si 0.07141(7) 0.14276(4) 0.48261(5) 0.0381(2) Uani 1 1 d . . . . .
Si2 Si 0.24634(7) 0.14023(4) 0.60238(4) 0.0359(2) Uani 1 1 d . . . . .
Si3 Si 0.16012(8) 0.38646(5) 0.52128(5) 0.0514(3) Uani 1 1 d . . . . .
Si4 Si 0.25951(8) 0.39532(5) 0.40394(6) 0.0510(3) Uani 1 1 d . . . . .
Si5 Si 0.56097(7) 0.14608(4) 0.48110(4) 0.02863(17) Uani 1 1 d . . . . .
Si6 Si 0.60509(7) 0.27940(4) 0.54314(5) 0.0365(2) Uani 1 1 d . . . . .
Co1 Co 0.750000 0.35282(3) 0.250000 0.03588(15) Uani 1 2 d S T P . .
Co2 Co 0.250000 -0.03724(3) 0.250000 0.03236(13) Uani 1 2 d S T P . .
Ce1 Ce 0.31133(2) 0.24318(2) 0.47805(2) 0.03018(5) Uani 1 1 d . . . . .
C27A C 0.8293(10) 0.1078(8) 0.2887(7) 0.048(4) Uani 0.43(2) 1 d . . P B 1
H27A D 0.908199 0.116993 0.280441 0.057 Uiso 0.43(2) 1 calc R U P B 1
H27B D 0.828903 0.119289 0.333138 0.057 Uiso 0.43(2) 1 calc R U P B 1
C28A C 0.8127(9) 0.0474(6) 0.2830(9) 0.042(3) Uani 0.43(2) 1 d . . P B 1
H28A D 0.792610 0.027514 0.321462 0.050 Uiso 0.43(2) 1 calc R U P B 1
H28B D 0.880603 0.024279 0.271656 0.050 Uiso 0.43(2) 1 calc R U P B 1
C27B C 0.8540(11) 0.1119(6) 0.2608(9) 0.078(5) Uani 0.57(2) 1 d . . P B 2
H27C D 0.907337 0.124964 0.232168 0.094 Uiso 0.57(2) 1 calc R U P B 2
H27D D 0.894682 0.116474 0.304646 0.094 Uiso 0.57(2) 1 calc R U P B 2
C28B C 0.8163(7) 0.0493(5) 0.2491(9) 0.048(3) Uani 0.57(2) 1 d . . P B 2
H28C D 0.835(5) 0.005(3) 0.265(3) 0.058 Uiso 0.57(2) 1 d . U P B 2
H28D D 0.861(6) 0.054(3) 0.210(3) 0.058 Uiso 0.57(2) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_1 C2_1 1.393(10) . ?
C1_1 C5_1 1.408(10) . ?
C1_1 Co1 2.180(11) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.384(11) . ?
C2_1 Co1 2.136(16) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.394(11) . ?
C3_1 Co1 2.148(15) . ?
C3_1 H3_1 1.0000 . ?
C4_1 C5_1 1.418(10) . ?
C4_1 Co1 2.185(16) . ?
C4_1 H4_1 1.0000 . ?
C5_1 Co1 2.203(11) . ?
C5_1 H5_1 1.0000 . ?
C1_2 C5_2 1.402(9) . ?
C1_2 C2_2 1.416(10) . ?
C1_2 Co1 1.873(13) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.393(9) . ?
C2_2 Co1 1.874(15) . ?
C2_2 H2_2 1.0000 . ?
C3_2 C4_2 1.388(9) . ?
C3_2 Co1 1.913(13) . ?
C3_2 H3_2 1.0000 . ?
C4_2 C5_2 1.424(9) . ?
C4_2 Co1 1.915(8) . ?
C4_2 H4_2 1.0000 . ?
C5_2 Co1 1.903(9) . ?
C5_2 H5_2 1.0000 . ?
C1 O1 1.344(4) . ?
C1 C2 1.391(4) . ?
C1 C3 1.392(4) . ?
C2 C3 1.392(4) 2 ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 Si1 1.870(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.878(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.877(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.879(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.884(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si2 1.887(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.872(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.877(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.881(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si4 1.887(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si4 1.877(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si4 1.872(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si5 1.875(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si5 1.874(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si5 1.873(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C22 C23 1.380(7) . ?
C22 C26 1.430(6) . ?
C22 Co2 2.004(3) . ?
C22 H22 1.0000 . ?
C21 Si6 1.875(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 Si6 1.876(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 Si6 1.881(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 C24 1.384(6) . ?
C23 Co2 2.010(4) . ?
C23 H23 1.0000 . ?
C24 C25 1.400(6) . ?
C24 Co2 2.015(4) . ?
C24 H24 1.0000 . ?
C25 C26 1.421(5) . ?
C25 Co2 2.020(3) . ?
C25 H25 1.0000 . ?
C26 Co2 1.996(4) . ?
C26 H26 1.0000 . ?
N1 Si2 1.699(3) . ?
N1 Si1 1.701(2) . ?
N1 Ce1 2.420(2) . ?
N2 Si3 1.698(3) . ?
N2 Si4 1.704(3) . ?
N2 Ce1 2.402(2) . ?
N3 Si6 1.704(2) . ?
N3 Si5 1.704(2) . ?
N3 Ce1 2.418(2) . ?
O1 Ce1 2.202(2) . ?
O2 C27B 1.451(16) . ?
O2 C27B 1.451(16) 2_655 ?
O2 C27A 1.451(16) 2_655 ?
O2 C27A 1.451(16) . ?
Si1 Ce1 3.4895(9) . ?
Si4 Ce1 3.4837(11) . ?
C27A C28A 1.24(2) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C28A 1.86(3) 2_655 ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C27B C28B 1.354(15) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C28B 1.563(19) 2_655 ?
C28B H28C 0.97(7) . ?
C28B H28D 1.07(7) . ?

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
C2_1 C1_1 C5_1 108.1(8) . . ?
C2_1 C1_1 Co1 69.5(7) . . ?
C5_1 C1_1 Co1 72.2(5) . . ?
C2_1 C1_1 H1_1 125.9 . . ?
C5_1 C1_1 H1_1 125.9 . . ?
Co1 C1_1 H1_1 125.9 . . ?
C3_1 C2_1 C1_1 109.1(9) . . ?
C3_1 C2_1 Co1 71.6(7) . . ?
C1_1 C2_1 Co1 72.9(6) . . ?
C3_1 C2_1 H2_1 125.4 . . ?
C1_1 C2_1 H2_1 125.4 . . ?
Co1 C2_1 H2_1 125.4 . . ?
C2_1 C3_1 C4_1 107.7(8) . . ?
C2_1 C3_1 Co1 70.7(7) . . ?
C4_1 C3_1 Co1 72.7(7) . . ?
C2_1 C3_1 H3_1 126.1 . . ?
C4_1 C3_1 H3_1 126.1 . . ?
Co1 C3_1 H3_1 126.1 . . ?
C3_1 C4_1 C5_1 108.6(8) . . ?
C3_1 C4_1 Co1 69.8(8) . . ?
C5_1 C4_1 Co1 71.9(5) . . ?
C3_1 C4_1 H4_1 125.7 . . ?
C5_1 C4_1 H4_1 125.7 . . ?
Co1 C4_1 H4_1 125.7 . . ?
C1_1 C5_1 C4_1 106.4(7) . . ?
C1_1 C5_1 Co1 70.4(5) . . ?
C4_1 C5_1 Co1 70.4(6) . . ?
C1_1 C5_1 H5_1 126.7 . . ?
C4_1 C5_1 H5_1 126.7 . . ?
Co1 C5_1 H5_1 126.7 . . ?
C5_2 C1_2 C2_2 107.6(7) . . ?
C5_2 C1_2 Co1 69.4(5) . . ?
C2_2 C1_2 Co1 67.8(6) . . ?
C5_2 C1_2 H1_2 126.2 . . ?
C2_2 C1_2 H1_2 126.2 . . ?
Co1 C1_2 H1_2 126.2 . . ?
C3_2 C2_2 C1_2 108.8(7) . . ?
C3_2 C2_2 Co1 69.9(6) . . ?
C1_2 C2_2 Co1 67.8(6) . . ?
C3_2 C2_2 H2_2 125.6 . . ?
C1_2 C2_2 H2_2 125.6 . . ?
Co1 C2_2 H2_2 125.6 . . ?
C4_2 C3_2 C2_2 107.8(7) . . ?
C4_2 C3_2 Co1 68.8(5) . . ?
C2_2 C3_2 Co1 66.9(6) . . ?
C4_2 C3_2 H3_2 126.0 . . ?
C2_2 C3_2 H3_2 126.0 . . ?
Co1 C3_2 H3_2 126.0 . . ?
C3_2 C4_2 C5_2 108.8(7) . . ?
C3_2 C4_2 Co1 68.7(5) . . ?
C5_2 C4_2 Co1 67.7(4) . . ?
C3_2 C4_2 H4_2 125.5 . . ?
C5_2 C4_2 H4_2 125.5 . . ?
Co1 C4_2 H4_2 125.5 . . ?
C1_2 C5_2 C4_2 107.0(7) . . ?
C1_2 C5_2 Co1 67.1(5) . . ?
C4_2 C5_2 Co1 68.5(4) . . ?
C1_2 C5_2 H5_2 126.4 . . ?
C4_2 C5_2 H5_2 126.4 . . ?
Co1 C5_2 H5_2 126.4 . . ?
O1 C1 C2 121.3(3) . . ?
O1 C1 C3 121.6(3) . . ?
C2 C1 C3 117.1(3) . . ?
C1 C2 C3 121.5(3) . 2 ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 2 . ?
C2 C3 C1 121.3(3) 2 . ?
C2 C3 H3 119.3 2 . ?
C1 C3 H3 119.3 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 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 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 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 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 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 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 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 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si5 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 . . ?
C23 C22 C26 108.1(4) . . ?
C23 C22 Co2 70.1(2) . . ?
C26 C22 Co2 68.8(2) . . ?
C23 C22 H22 125.9 . . ?
C26 C22 H22 125.9 . . ?
Co2 C22 H22 125.9 . . ?
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 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C23 C24 108.9(5) . . ?
C22 C23 Co2 69.7(2) . . ?
C24 C23 Co2 70.1(2) . . ?
C22 C23 H23 125.6 . . ?
C24 C23 H23 125.6 . . ?
Co2 C23 H23 125.6 . . ?
C23 C24 C25 109.0(4) . . ?
C23 C24 Co2 69.7(2) . . ?
C25 C24 Co2 69.9(2) . . ?
C23 C24 H24 125.5 . . ?
C25 C24 H24 125.5 . . ?
Co2 C24 H24 125.5 . . ?
C24 C25 C26 107.3(4) . . ?
C24 C25 Co2 69.5(2) . . ?
C26 C25 Co2 68.4(2) . . ?
C24 C25 H25 126.3 . . ?
C26 C25 H25 126.3 . . ?
Co2 C25 H25 126.3 . . ?
C25 C26 C22 106.6(4) . . ?
C25 C26 Co2 70.2(2) . . ?
C22 C26 Co2 69.3(2) . . ?
C25 C26 H26 126.7 . . ?
C22 C26 H26 126.7 . . ?
Co2 C26 H26 126.7 . . ?
Si2 N1 Si1 124.90(15) . . ?
Si2 N1 Ce1 120.36(11) . . ?
Si1 N1 Ce1 114.57(13) . . ?
Si3 N2 Si4 122.17(16) . . ?
Si3 N2 Ce1 122.61(16) . . ?
Si4 N2 Ce1 115.04(13) . . ?
Si6 N3 Si5 125.10(14) . . ?
Si6 N3 Ce1 118.67(12) . . ?
Si5 N3 Ce1 116.18(11) . . ?
C1 O1 Ce1 165.18(19) . . ?
C27A O2 C27A 103.4(10) 2_655 . ?
N1 Si1 C4 115.53(16) . . ?
N1 Si1 C6 111.00(13) . . ?
C4 Si1 C6 106.41(19) . . ?
N1 Si1 C5 110.41(13) . . ?
C4 Si1 C5 106.92(16) . . ?
C6 Si1 C5 106.05(17) . . ?
N1 Si1 Ce1 39.11(9) . . ?
C4 Si1 Ce1 150.99(14) . . ?
C6 Si1 Ce1 98.46(12) . . ?
C5 Si1 Ce1 79.55(10) . . ?
N1 Si2 C7 112.69(15) . . ?
N1 Si2 C8 115.62(15) . . ?
C7 Si2 C8 106.38(19) . . ?
N1 Si2 C9 110.15(14) . . ?
C7 Si2 C9 106.38(16) . . ?
C8 Si2 C9 104.95(16) . . ?
N2 Si3 C10 112.87(17) . . ?
N2 Si3 C11 111.34(16) . . ?
C10 Si3 C11 105.5(2) . . ?
N2 Si3 C12 114.33(18) . . ?
C10 Si3 C12 107.62(17) . . ?
C11 Si3 C12 104.4(2) . . ?
N2 Si4 C15 110.28(17) . . ?
N2 Si4 C14 112.61(16) . . ?
C15 Si4 C14 106.67(19) . . ?
N2 Si4 C13 115.06(19) . . ?
C15 Si4 C13 105.13(19) . . ?
C14 Si4 C13 106.5(2) . . ?
N2 Si4 Ce1 38.66(8) . . ?
C15 Si4 Ce1 76.81(14) . . ?
C14 Si4 Ce1 105.88(12) . . ?
C13 Si4 Ce1 145.33(17) . . ?
N3 Si5 C18 114.21(14) . . ?
N3 Si5 C17 110.80(12) . . ?
C18 Si5 C17 105.89(15) . . ?
N3 Si5 C16 113.84(14) . . ?
C18 Si5 C16 106.66(14) . . ?
C17 Si5 C16 104.71(14) . . ?
N3 Si6 C21 114.35(15) . . ?
N3 Si6 C20 114.36(15) . . ?
C21 Si6 C20 105.85(18) . . ?
N3 Si6 C19 109.26(13) . . ?
C21 Si6 C19 106.93(17) . . ?
C20 Si6 C19 105.48(16) . . ?
C1_2 Co1 C1_2 172.3(9) 2_655 . ?
C1_2 Co1 C2_2 130.0(6) 2_655 . ?
C1_2 Co1 C2_2 44.4(4) . . ?
C1_2 Co1 C5_2 143.9(9) 2_655 . ?
C1_2 Co1 C5_2 43.6(3) . . ?
C2_2 Co1 C5_2 74.0(5) . . ?
C2_2 Co1 C5_2 159.3(5) 2_655 . ?
C1_2 Co1 C3_2 104.8(5) 2_655 . ?
C1_2 Co1 C3_2 74.2(5) . . ?
C2_2 Co1 C3_2 43.1(4) . . ?
C2_2 Co1 C3_2 126.4(6) 2_655 . ?
C5_2 Co1 C3_2 73.6(5) . . ?
C5_2 Co1 C3_2 116.1(6) 2_655 . ?
C3_2 Co1 C3_2 165.3(8) 2_655 . ?
C1_2 Co1 C4_2 110.9(7) 2_655 . ?
C1_2 Co1 C4_2 73.7(5) . . ?
C2_2 Co1 C4_2 72.7(5) . . ?
C2_2 Co1 C4_2 154.4(5) 2_655 . ?
C5_2 Co1 C4_2 43.8(3) . . ?
C5_2 Co1 C4_2 91.1(10) 2_655 . ?
C3_2 Co1 C4_2 152.0(8) 2_655 . ?
C3_2 Co1 C4_2 42.5(3) . . ?
C4_2 Co1 C4_2 110.9(10) 2_655 . ?
C2_1 Co1 C2_1 143.5(8) . 2_655 ?
C26 Co2 C26 109.2(3) . 2 ?
C26 Co2 C22 115.9(2) . 2 ?
C26 Co2 C22 41.89(18) 2 2 ?
C26 Co2 C22 41.89(18) . . ?
C26 Co2 C22 115.9(2) 2 . ?
C22 Co2 C22 149.2(3) 2 . ?
C26 Co2 C23 69.2(2) . . ?
C26 Co2 C23 146.7(2) 2 . ?
C22 Co2 C23 169.9(3) 2 . ?
C22 Co2 C23 40.21(19) . . ?
C26 Co2 C23 146.7(2) . 2 ?
C26 Co2 C23 69.2(2) 2 2 ?
C22 Co2 C23 40.21(19) 2 2 ?
C22 Co2 C23 169.9(3) . 2 ?
C23 Co2 C23 130.9(3) . 2 ?
C26 Co2 C24 69.0(2) . . ?
C26 Co2 C24 172.60(19) 2 . ?
C22 Co2 C24 131.7(2) 2 . ?
C22 Co2 C24 68.0(2) . . ?
C23 Co2 C24 40.22(18) . . ?
C23 Co2 C24 108.0(2) 2 . ?
C26 Co2 C24 172.60(19) . 2 ?
C26 Co2 C24 69.0(2) 2 2 ?
C22 Co2 C24 68.0(2) 2 2 ?
C22 Co2 C24 131.7(2) . 2 ?
C23 Co2 C24 108.0(2) . 2 ?
C23 Co2 C24 40.22(18) 2 2 ?
C24 Co2 C24 113.6(3) . 2 ?
C26 Co2 C25 133.51(18) . 2 ?
C26 Co2 C25 41.43(16) 2 2 ?
C22 Co2 C25 69.23(15) 2 2 ?
C22 Co2 C25 109.06(16) . 2 ?
C23 Co2 C25 114.28(17) . 2 ?
C23 Co2 C25 68.45(18) 2 2 ?
C24 Co2 C25 144.80(18) . 2 ?
C24 Co2 C25 40.60(17) 2 2 ?
C26 Co2 C25 41.43(16) . . ?
C26 Co2 C25 133.51(18) 2 . ?
C22 Co2 C25 109.06(16) 2 . ?
C22 Co2 C25 69.23(15) . . ?
C23 Co2 C25 68.45(18) . . ?
C23 Co2 C25 114.28(17) 2 . ?
C24 Co2 C25 40.60(17) . . ?
C24 Co2 C25 144.80(18) 2 . ?
C25 Co2 C25 173.9(2) 2 . ?
O1 Ce1 N2 99.16(9) . . ?
O1 Ce1 N3 103.71(8) . . ?
N2 Ce1 N3 121.81(8) . . ?
O1 Ce1 N1 102.41(8) . . ?
N2 Ce1 N1 113.75(9) . . ?
N3 Ce1 N1 112.29(8) . . ?
O1 Ce1 Si4 78.52(6) . . ?
N2 Ce1 Si4 26.30(8) . . ?
N3 Ce1 Si4 111.59(6) . . ?
N1 Ce1 Si4 134.40(6) . . ?
O1 Ce1 Si1 79.32(6) . . ?
N2 Ce1 Si1 105.54(7) . . ?
N3 Ce1 Si1 130.82(6) . . ?
N1 Ce1 Si1 26.32(6) . . ?
Si4 Ce1 Si1 116.97(2) . . ?
C28A C27A O2 118.6(10) . . ?
C28A C27A H27A 107.7 . . ?
O2 C27A H27A 107.7 . . ?
C28A C27A H27B 107.7 . . ?
O2 C27A H27B 107.7 . . ?
H27A C27A H27B 107.1 . . ?
C27A C28A C28A 99.5(8) . 2_655 ?
C27A C28A H28A 111.9 . . ?
C28A C28A H28A 111.9 2_655 . ?
C27A C28A H28B 111.9 . . ?
C28A C28A H28B 111.9 2_655 . ?
H28A C28A H28B 109.6 . . ?
C28B C27B O2 105.0(8) . . ?
C28B C27B H27C 110.7 . . ?
O2 C27B H27C 110.7 . . ?
C28B C27B H27D 110.7 . . ?
O2 C27B H27D 110.7 . . ?
H27C C27B H27D 108.8 . . ?
C27B C28B C28B 106.8(7) . 2_655 ?
C27B C28B H28C 139(4) . . ?
C28B C28B H28C 99(4) 2_655 . ?
C27B C28B H28D 83(4) . . ?
C28B C28B H28D 130(4) 2_655 . ?
H28C C28B H28D 105(5) . . ?

_refine_diff_density_max         0.939
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.080



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-Cl4hq_mo_ub502_0ma
_database_code_depnum_ccdc_archive 'CCDC 2022476'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H186 Ce2 Cl4 O29 Si6'
_chemical_formula_weight         2322.96

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'
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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y, z'
'-x, -y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'x-1/2, y, -z'

_cell_length_a                   22.1584(19)
_cell_length_b                   41.418(4)
_cell_length_c                   13.4250(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12320.8(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9304
_cell_measurement_theta_min      2.307
_cell_measurement_theta_max      28.907

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             4904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.088
_exptl_absorpt_coefficient_mu    0.937
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173543
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.774
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13600
_reflns_number_gt                11219
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+50.7106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13600
_refine_ls_number_parameters     896
_refine_ls_number_restraints     1893
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
O200 O 0.2877(7) 0.0021(4) 0.1617(9) 0.129(4) Uani 0.5 1 d D U P . .
C201 C 0.2500 0.0000 0.2429(10) 0.102(3) Uani 1 2 d DS TU P . .
H20A H 0.2550 0.0199 0.2831 0.123 Uiso 0.5 1 calc R U P . .
H20B H 0.2635 -0.0184 0.2845 0.123 Uiso 0.5 1 calc R U P . .
C202 C 0.1724(6) -0.0051(3) 0.2178(11) 0.090(3) Uani 0.5 1 d D U P . .
H20C H 0.1555 -0.0239 0.2537 0.108 Uiso 0.5 1 calc R U P . .
H20D H 0.1490 0.0145 0.2351 0.108 Uiso 0.5 1 calc R U P . .
C203 C 0.1739(7) -0.0112(5) 0.0943(11) 0.117(4) Uani 0.5 1 d D U P . .
H20E H 0.1450 0.0028 0.0587 0.140 Uiso 0.5 1 calc R U P . .
H20F H 0.1661 -0.0341 0.0770 0.140 Uiso 0.5 1 calc R U P . .
C204 C 0.2500 0.0000 0.0705(11) 0.130(4) Uani 1 2 d DS TU P . .
H20G H 0.2682 -0.0160 0.0246 0.155 Uiso 0.5 1 calc R U P . .
H20H H 0.2504 0.0212 0.0365 0.155 Uiso 0.5 1 calc R U P . .
O1_8 O 0.35155(19) 0.66827(11) 0.1302(4) 0.0375(12) Uani 0.798(9) 1 d D U P A 2
C1_8 C 0.3065(3) 0.67996(19) 0.0610(6) 0.0570(19) Uani 0.798(9) 1 d D U P A 2
C2_8 C 0.2906(4) 0.71335(19) 0.0989(9) 0.084(3) Uani 0.798(9) 1 d D U P A 2
H2A_8 H 0.2644 0.7242 0.0504 0.125 Uiso 0.798(9) 1 calc R U P A 2
H2B_8 H 0.3276 0.7259 0.1080 0.125 Uiso 0.798(9) 1 calc R U P A 2
H2C_8 H 0.2694 0.7115 0.1627 0.125 Uiso 0.798(9) 1 calc R U P A 2
C3_8 C 0.3360(3) 0.6821(2) -0.0413(6) 0.068(2) Uani 0.798(9) 1 d D U P A 2
H3A_8 H 0.3481 0.6605 -0.0630 0.103 Uiso 0.798(9) 1 calc R U P A 2
H3B_8 H 0.3716 0.6961 -0.0374 0.103 Uiso 0.798(9) 1 calc R U P A 2
H3C_8 H 0.3072 0.6911 -0.0891 0.103 Uiso 0.798(9) 1 calc R U P A 2
C4_8 C 0.2520(3) 0.6582(2) 0.0578(7) 0.064(2) Uani 0.798(9) 1 d D U P A 2
H4A_8 H 0.2212 0.6678 0.0145 0.096 Uiso 0.798(9) 1 calc R U P A 2
H4B_8 H 0.2357 0.6557 0.1252 0.096 Uiso 0.798(9) 1 calc R U P A 2
H4C_8 H 0.2638 0.6370 0.0316 0.096 Uiso 0.798(9) 1 calc R U P A 2
O1_7 O 0.3266(13) 0.6077(7) 0.2488(18) 0.045(5) Uani 0.197(13) 1 d D U P A 1
C1_7 C 0.3175(10) 0.5999(6) 0.353(2) 0.052(5) Uani 0.197(13) 1 d D U P A 1
C2_7 C 0.3642(13) 0.5750(6) 0.382(2) 0.053(6) Uani 0.197(13) 1 d D U P A 1
H2A_7 H 0.3610 0.5563 0.3376 0.080 Uiso 0.197(13) 1 calc R U P A 1
H2B_7 H 0.3573 0.5682 0.4509 0.080 Uiso 0.197(13) 1 calc R U P A 1
H2C_7 H 0.4046 0.5845 0.3762 0.080 Uiso 0.197(13) 1 calc R U P A 1
C3_7 C 0.3243(12) 0.6294(6) 0.417(2) 0.050(6) Uani 0.197(13) 1 d D U P A 1
H3A_7 H 0.3613 0.6409 0.3988 0.075 Uiso 0.197(13) 1 calc R U P A 1
H3B_7 H 0.3267 0.6229 0.4875 0.075 Uiso 0.197(13) 1 calc R U P A 1
H3C_7 H 0.2895 0.6437 0.4077 0.075 Uiso 0.197(13) 1 calc R U P A 1
C4_7 C 0.2543(11) 0.5860(8) 0.359(3) 0.063(7) Uani 0.197(13) 1 d D U P A 1
H4A_7 H 0.2248 0.6030 0.3441 0.094 Uiso 0.197(13) 1 calc R U P A 1
H4B_7 H 0.2471 0.5776 0.4260 0.094 Uiso 0.197(13) 1 calc R U P A 1
H4C_7 H 0.2502 0.5685 0.3103 0.094 Uiso 0.197(13) 1 calc R U P A 1
O1_6 O 0.3471(8) 0.6669(5) 0.185(2) 0.057(5) Uani 0.202(9) 1 d D U P A 1
C1_6 C 0.2946(8) 0.6825(5) 0.144(2) 0.068(6) Uani 0.202(9) 1 d D U P A 1
C2_6 C 0.3068(15) 0.6872(8) 0.034(2) 0.072(8) Uani 0.202(9) 1 d D U P A 1
H2A_6 H 0.2962 0.6675 -0.0027 0.108 Uiso 0.202(9) 1 calc R U P A 1
H2B_6 H 0.3497 0.6920 0.0236 0.108 Uiso 0.202(9) 1 calc R U P A 1
H2C_6 H 0.2824 0.7052 0.0086 0.108 Uiso 0.202(9) 1 calc R U P A 1
C3_6 C 0.2395(9) 0.6620(7) 0.162(3) 0.075(8) Uani 0.202(9) 1 d D U P A 1
H3A_6 H 0.2031 0.6752 0.1540 0.113 Uiso 0.202(9) 1 calc R U P A 1
H3B_6 H 0.2409 0.6533 0.2299 0.113 Uiso 0.202(9) 1 calc R U P A 1
H3C_6 H 0.2386 0.6441 0.1142 0.113 Uiso 0.202(9) 1 calc R U P A 1
C4_6 C 0.2885(11) 0.7146(5) 0.196(3) 0.072(7) Uani 0.202(9) 1 d D U P A 1
H4A_6 H 0.3230 0.7283 0.1796 0.108 Uiso 0.202(9) 1 calc R U P A 1
H4B_6 H 0.2875 0.7110 0.2686 0.108 Uiso 0.202(9) 1 calc R U P A 1
H4C_6 H 0.2511 0.7252 0.1754 0.108 Uiso 0.202(9) 1 calc R U P A 1
O1_5 O 0.3191(3) 0.61221(16) 0.2206(4) 0.0345(12) Uani 0.803(13) 1 d D U P A 2
C1_5 C 0.2996(3) 0.6136(2) 0.3225(5) 0.0514(18) Uani 0.803(13) 1 d D U P A 2
C2_5 C 0.3376(4) 0.5903(3) 0.3817(6) 0.073(3) Uani 0.803(13) 1 d D U P A 2
H2A_5 H 0.3370 0.5691 0.3494 0.109 Uiso 0.803(13) 1 calc R U P A 2
H2B_5 H 0.3212 0.5884 0.4493 0.109 Uiso 0.803(13) 1 calc R U P A 2
H2C_5 H 0.3792 0.5983 0.3849 0.109 Uiso 0.803(13) 1 calc R U P A 2
C3_5 C 0.3042(4) 0.6476(2) 0.3626(8) 0.079(3) Uani 0.803(13) 1 d D U P A 2
H3A_5 H 0.3459 0.6552 0.3563 0.118 Uiso 0.803(13) 1 calc R U P A 2
H3B_5 H 0.2923 0.6478 0.4329 0.118 Uiso 0.803(13) 1 calc R U P A 2
H3C_5 H 0.2774 0.6618 0.3246 0.118 Uiso 0.803(13) 1 calc R U P A 2
C4_5 C 0.2340(3) 0.6027(3) 0.3214(6) 0.062(3) Uani 0.803(13) 1 d D U P A 2
H4A_5 H 0.2107 0.6165 0.2763 0.093 Uiso 0.803(13) 1 calc R U P A 2
H4B_5 H 0.2173 0.6042 0.3888 0.093 Uiso 0.803(13) 1 calc R U P A 2
H4C_5 H 0.2318 0.5802 0.2984 0.093 Uiso 0.803(13) 1 calc R U P A 2
O1_4 O 0.5156(10) 0.6440(4) 0.6191(17) 0.044(3) Uani 0.48(3) 1 d D U P B 2
C1_4 C 0.5083(7) 0.6097(4) 0.6342(10) 0.047(3) Uani 0.48(3) 1 d D U P B 2
C2_4 C 0.5659(8) 0.5931(5) 0.6012(16) 0.061(4) Uani 0.48(3) 1 d D U P B 2
H2A_4 H 0.5734 0.5978 0.5307 0.091 Uiso 0.48(3) 1 calc R U P B 2
H2B_4 H 0.5617 0.5697 0.6103 0.091 Uiso 0.48(3) 1 calc R U P B 2
H2C_4 H 0.5998 0.6010 0.6413 0.091 Uiso 0.48(3) 1 calc R U P B 2
C3_4 C 0.5004(12) 0.6054(4) 0.7446(9) 0.059(4) Uani 0.48(3) 1 d D U P B 2
H3A_4 H 0.4641 0.6168 0.7665 0.089 Uiso 0.48(3) 1 calc R U P B 2
H3B_4 H 0.5357 0.6142 0.7793 0.089 Uiso 0.48(3) 1 calc R U P B 2
H3C_4 H 0.4965 0.5824 0.7599 0.089 Uiso 0.48(3) 1 calc R U P B 2
C4_4 C 0.4545(6) 0.5976(4) 0.5763(13) 0.052(4) Uani 0.48(3) 1 d D U P B 2
H4A_4 H 0.4630 0.5990 0.5048 0.078 Uiso 0.48(3) 1 calc R U P B 2
H4B_4 H 0.4191 0.6109 0.5922 0.078 Uiso 0.48(3) 1 calc R U P B 2
H4C_4 H 0.4464 0.5751 0.5944 0.078 Uiso 0.48(3) 1 calc R U P B 2
O1_3 O 0.4360(13) 0.6763(7) 0.537(2) 0.054(4) Uani 0.347(10) 1 d D U P B 2
C1_3 C 0.3985(8) 0.6943(4) 0.6036(13) 0.065(4) Uani 0.347(10) 1 d D U P B 2
C2_3 C 0.3674(11) 0.7205(5) 0.5446(16) 0.093(6) Uani 0.347(10) 1 d D U P B 2
H2A_3 H 0.3963 0.7304 0.4986 0.140 Uiso 0.347(10) 1 calc R U P B 2
H2B_3 H 0.3518 0.7370 0.5903 0.140 Uiso 0.347(10) 1 calc R U P B 2
H2C_3 H 0.3339 0.7111 0.5068 0.140 Uiso 0.347(10) 1 calc R U P B 2
C3_3 C 0.3521(8) 0.6712(4) 0.6454(15) 0.069(5) Uani 0.347(10) 1 d D U P B 2
H3A_3 H 0.3234 0.6653 0.5930 0.103 Uiso 0.347(10) 1 calc R U P B 2
H3B_3 H 0.3304 0.6816 0.7003 0.103 Uiso 0.347(10) 1 calc R U P B 2
H3C_3 H 0.3723 0.6517 0.6701 0.103 Uiso 0.347(10) 1 calc R U P B 2
C4_3 C 0.4358(10) 0.7098(6) 0.6850(16) 0.083(6) Uani 0.347(10) 1 d D U P B 2
H4A_3 H 0.4568 0.6930 0.7229 0.124 Uiso 0.347(10) 1 calc R U P B 2
H4B_3 H 0.4094 0.7220 0.7296 0.124 Uiso 0.347(10) 1 calc R U P B 2
H4C_3 H 0.4655 0.7244 0.6550 0.124 Uiso 0.347(10) 1 calc R U P B 2
O1_2 O 0.5279(8) 0.6435(4) 0.6209(16) 0.043(3) Uani 0.52(3) 1 d D U P B 1
C1_2 C 0.5195(7) 0.6095(4) 0.6394(11) 0.056(3) Uani 0.52(3) 1 d D U P B 1
C2_2 C 0.5630(9) 0.5911(5) 0.5723(14) 0.068(5) Uani 0.52(3) 1 d D U P B 1
H2A_2 H 0.5532 0.5955 0.5024 0.102 Uiso 0.52(3) 1 calc R U P B 1
H2B_2 H 0.5593 0.5679 0.5852 0.102 Uiso 0.52(3) 1 calc R U P B 1
H2C_2 H 0.6044 0.5981 0.5861 0.102 Uiso 0.52(3) 1 calc R U P B 1
C3_2 C 0.5364(11) 0.6041(4) 0.7468(9) 0.064(4) Uani 0.52(3) 1 d D U P B 1
H3A_2 H 0.5262 0.5820 0.7660 0.096 Uiso 0.52(3) 1 calc R U P B 1
H3B_2 H 0.5142 0.6193 0.7890 0.096 Uiso 0.52(3) 1 calc R U P B 1
H3C_2 H 0.5799 0.6076 0.7552 0.096 Uiso 0.52(3) 1 calc R U P B 1
C4_2 C 0.4551(7) 0.6006(5) 0.621(2) 0.081(5) Uani 0.52(3) 1 d D U P B 1
H4A_2 H 0.4440 0.6065 0.5524 0.121 Uiso 0.52(3) 1 calc R U P B 1
H4B_2 H 0.4290 0.6122 0.6677 0.121 Uiso 0.52(3) 1 calc R U P B 1
H4C_2 H 0.4499 0.5773 0.6299 0.121 Uiso 0.52(3) 1 calc R U P B 1
O1_1 O 0.4354(6) 0.6800(3) 0.5249(9) 0.041(2) Uani 0.653(10) 1 d D U P B 1
C1_1 C 0.4076(4) 0.7035(2) 0.5894(8) 0.061(2) Uani 0.653(10) 1 d D U P B 1
C2_1 C 0.4235(7) 0.6965(3) 0.6981(8) 0.084(4) Uani 0.653(10) 1 d D U P B 1
H2A_1 H 0.4107 0.6745 0.7152 0.125 Uiso 0.653(10) 1 calc R U P B 1
H2B_1 H 0.4028 0.7120 0.7413 0.125 Uiso 0.653(10) 1 calc R U P B 1
H2C_1 H 0.4673 0.6985 0.7073 0.125 Uiso 0.653(10) 1 calc R U P B 1
C3_1 C 0.4261(5) 0.7367(2) 0.5554(9) 0.073(3) Uani 0.653(10) 1 d D U P B 1
H3A_1 H 0.4212 0.7383 0.4830 0.109 Uiso 0.653(10) 1 calc R U P B 1
H3B_1 H 0.4684 0.7404 0.5729 0.109 Uiso 0.653(10) 1 calc R U P B 1
H3C_1 H 0.4007 0.7529 0.5881 0.109 Uiso 0.653(10) 1 calc R U P B 1
C4_1 C 0.3406(4) 0.6992(3) 0.5700(10) 0.094(4) Uani 0.653(10) 1 d D U P B 1
H4A_1 H 0.3321 0.7035 0.4996 0.141 Uiso 0.653(10) 1 calc R U P B 1
H4B_1 H 0.3178 0.7143 0.6115 0.141 Uiso 0.653(10) 1 calc R U P B 1
H4C_1 H 0.3288 0.6770 0.5862 0.141 Uiso 0.653(10) 1 calc R U P B 1
C5 C 0.3882(2) 0.57929(13) 0.0401(4) 0.0418(11) Uani 1 1 d . U . . .
C6 C 0.3277(3) 0.56316(15) 0.0408(6) 0.0712(19) Uani 1 1 d . U . . .
H6A H 0.3000 0.5750 -0.0028 0.107 Uiso 1 1 calc R U . . .
H6B H 0.3117 0.5630 0.1088 0.107 Uiso 1 1 calc R U . . .
H6C H 0.3319 0.5409 0.0168 0.107 Uiso 1 1 calc R U . . .
C7 C 0.4319(2) 0.56466(13) 0.1144(4) 0.0467(12) Uani 1 1 d . U . . .
H7A H 0.4382 0.5418 0.0986 0.070 Uiso 1 1 calc R U . . .
H7B H 0.4152 0.5666 0.1818 0.070 Uiso 1 1 calc R U . . .
H7C H 0.4706 0.5761 0.1110 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4157(4) 0.5776(2) -0.0642(5) 0.083(2) Uani 1 1 d . U . . .
H8A H 0.4187 0.5550 -0.0852 0.124 Uiso 1 1 calc R U . . .
H8B H 0.4561 0.5873 -0.0633 0.124 Uiso 1 1 calc R U . . .
H8C H 0.3900 0.5894 -0.1111 0.124 Uiso 1 1 calc R U . . .
C13 C 0.6322(2) 0.55282(13) 0.0109(4) 0.0424(11) Uani 1 1 d . U . . .
C14 C 0.6565(3) 0.57462(15) -0.0716(5) 0.0578(15) Uani 1 1 d . U . . .
H14A H 0.6684 0.5614 -0.1288 0.087 Uiso 1 1 calc R U . . .
H14B H 0.6915 0.5866 -0.0469 0.087 Uiso 1 1 calc R U . . .
H14C H 0.6250 0.5899 -0.0920 0.087 Uiso 1 1 calc R U . . .
C15 C 0.5771(3) 0.53389(16) -0.0252(5) 0.0597(16) Uani 1 1 d . U . . .
H15A H 0.5468 0.5489 -0.0511 0.090 Uiso 1 1 calc R U . . .
H15B H 0.5600 0.5217 0.0306 0.090 Uiso 1 1 calc R U . . .
H15C H 0.5893 0.5189 -0.0780 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6808(2) 0.52996(13) 0.0477(4) 0.0490(13) Uani 1 1 d . U . . .
H16A H 0.6951 0.5167 -0.0079 0.074 Uiso 1 1 calc R U . . .
H16B H 0.6641 0.5160 0.0998 0.074 Uiso 1 1 calc R U . . .
H16C H 0.7145 0.5425 0.0749 0.074 Uiso 1 1 calc R U . . .
C17 C 0.5594(3) 0.51631(13) 0.3060(5) 0.0516(12) Uani 1 1 d . U . . .
C21 C 0.7196(2) 0.58868(14) 0.2879(4) 0.0436(10) Uani 1 1 d . U . . .
C22 C 0.7273(3) 0.61348(15) 0.2093(5) 0.0580(14) Uani 1 1 d . U . . .
H22A H 0.7329 0.6029 0.1447 0.087 Uiso 1 1 calc R U . . .
H22B H 0.7628 0.6267 0.2244 0.087 Uiso 1 1 calc R U . . .
H22C H 0.6914 0.6273 0.2069 0.087 Uiso 1 1 calc R U . . .
C23 C 0.7005(3) 0.60430(19) 0.3853(5) 0.072(2) Uani 1 1 d . U . . .
H23A H 0.7324 0.6189 0.4084 0.108 Uiso 1 1 calc R U . . .
H23B H 0.6935 0.5875 0.4355 0.108 Uiso 1 1 calc R U . . .
H23C H 0.6632 0.6166 0.3749 0.108 Uiso 1 1 calc R U . . .
C24 C 0.7751(2) 0.56832(16) 0.3005(5) 0.0630(16) Uani 1 1 d . U . . .
H24A H 0.7855 0.5583 0.2366 0.094 Uiso 1 1 calc R U . . .
H24B H 0.7673 0.5515 0.3501 0.094 Uiso 1 1 calc R U . . .
H24C H 0.8086 0.5819 0.3229 0.094 Uiso 1 1 calc R U . . .
C29 C 0.6096(2) 0.70283(13) 0.5664(4) 0.0459(10) Uani 1 1 d . U . . .
C30 C 0.6259(3) 0.73682(14) 0.5342(5) 0.0581(15) Uani 1 1 d . U . . .
H30A H 0.6196 0.7390 0.4623 0.087 Uiso 1 1 calc R U . . .
H30B H 0.6684 0.7410 0.5499 0.087 Uiso 1 1 calc R U . . .
H30C H 0.6003 0.7524 0.5695 0.087 Uiso 1 1 calc R U . . .
C31 C 0.6158(3) 0.69948(18) 0.6791(4) 0.0680(18) Uani 1 1 d . U . . .
H31A H 0.6031 0.6778 0.6994 0.102 Uiso 1 1 calc R U . . .
H31B H 0.5903 0.7156 0.7120 0.102 Uiso 1 1 calc R U . . .
H31C H 0.6580 0.7029 0.6982 0.102 Uiso 1 1 calc R U . . .
C32 C 0.6484(2) 0.67850(14) 0.5125(4) 0.0512(13) Uani 1 1 d . U . . .
H32A H 0.6421 0.6806 0.4405 0.077 Uiso 1 1 calc R U . . .
H32B H 0.6373 0.6567 0.5337 0.077 Uiso 1 1 calc R U . . .
H32C H 0.6909 0.6825 0.5282 0.077 Uiso 1 1 calc R U . . .
O1 O 0.58729(12) 0.68361(6) 0.2606(2) 0.0254(6) Uani 1 1 d . U . . .
C1 C 0.58822(17) 0.71556(9) 0.2550(3) 0.0220(7) Uani 1 1 d . U . . .
O2 O 0.43320(13) 0.63485(7) 0.2266(2) 0.0306(6) Uani 1 1 d . U . . .
C2 C 0.53430(16) 0.73344(9) 0.2522(3) 0.0259(8) Uani 1 1 d . U . . .
O3 O 0.57227(12) 0.60111(7) 0.2487(2) 0.0273(6) Uani 1 1 d . U . . .
C3 C 0.64181(16) 0.73315(9) 0.2518(3) 0.0227(8) Uani 1 1 d . U . . .
O4 O 0.51374(14) 0.64840(7) 0.4224(2) 0.0318(6) Uani 1 1 d . U . . .
O5 O 0.53398(15) 0.65446(9) 0.0851(2) 0.0408(8) Uani 1 1 d . U . . .
O6 O 0.37980(14) 0.61309(8) 0.0596(3) 0.0380(7) Uani 1 1 d . U . . .
O8 O 0.61362(15) 0.57492(8) 0.0882(3) 0.0417(8) Uani 1 1 d . U . . .
O9 O 0.57078(16) 0.53659(8) 0.2201(3) 0.0440(8) Uani 1 1 d . U . . .
O10 O 0.67244(15) 0.56535(9) 0.2615(3) 0.0433(8) Uani 1 1 d . U . . .
O12 O 0.54712(15) 0.69866(8) 0.5389(2) 0.0381(7) Uani 1 1 d . U . . .
Si1 Si 0.37070(5) 0.63172(3) 0.16394(11) 0.0335(3) Uani 1 1 d . U . . .
Si2 Si 0.60877(5) 0.57015(3) 0.20770(9) 0.0277(2) Uani 1 1 d . U . . .
Si3 Si 0.50528(6) 0.66673(3) 0.52694(9) 0.0318(3) Uani 1 1 d . U . . .
Cl1 Cl 0.46692(4) 0.71190(2) 0.25494(11) 0.0418(3) Uani 1 1 d . U . . .
Cl2 Cl 0.70862(4) 0.71185(2) 0.25260(10) 0.0369(3) Uani 1 1 d . U . . .
Ce1 Ce 0.52278(2) 0.64379(2) 0.26704(2) 0.01998(7) Uani 1 1 d . U . . .
C20 C 0.5525(4) 0.5344(2) 0.3939(7) 0.058(2) Uani 0.727(9) 1 d . U P C 1
H20I H 0.5898 0.5462 0.4077 0.087 Uiso 0.727(9) 1 calc R U P C 1
H20J H 0.5436 0.5198 0.4495 0.087 Uiso 0.727(9) 1 calc R U P C 1
H20K H 0.5192 0.5497 0.3857 0.087 Uiso 0.727(9) 1 calc R U P C 1
C19 C 0.6151(4) 0.49283(18) 0.3051(7) 0.057(2) Uani 0.727(9) 1 d . U P C 1
H19A H 0.6180 0.4824 0.2398 0.085 Uiso 0.727(9) 1 calc R U P C 1
H19B H 0.6099 0.4764 0.3568 0.085 Uiso 0.727(9) 1 calc R U P C 1
H19C H 0.6520 0.5051 0.3181 0.085 Uiso 0.727(9) 1 calc R U P C 1
C18 C 0.5027(4) 0.4962(2) 0.2743(9) 0.056(2) Uani 0.727(9) 1 d . U P C 1
H18A H 0.4669 0.5102 0.2753 0.084 Uiso 0.727(9) 1 calc R U P C 1
H18B H 0.4970 0.4783 0.3208 0.084 Uiso 0.727(9) 1 calc R U P C 1
H18C H 0.5087 0.4877 0.2069 0.084 Uiso 0.727(9) 1 calc R U P C 1
C100 C 0.5958(5) 0.6587(3) 0.0417(10) 0.043(2) Uani 0.727(9) 1 d . U P C 1
H10A H 0.6186 0.6381 0.0438 0.052 Uiso 0.727(9) 1 calc R U P C 1
H10B H 0.6187 0.6753 0.0787 0.052 Uiso 0.727(9) 1 calc R U P C 1
C101 C 0.5848(4) 0.6693(3) -0.0660(6) 0.046(2) Uani 0.727(9) 1 d . U P C 1
H10C H 0.5789 0.6507 -0.1112 0.055 Uiso 0.727(9) 1 calc R U P C 1
H10D H 0.6177 0.6832 -0.0915 0.055 Uiso 0.727(9) 1 calc R U P C 1
C102 C 0.5237(6) 0.6891(3) -0.0488(11) 0.080(4) Uani 0.727(9) 1 d . U P C 1
H10E H 0.5325 0.7108 -0.0220 0.096 Uiso 0.727(9) 1 calc R U P C 1
H10F H 0.5013 0.6915 -0.1122 0.096 Uiso 0.727(9) 1 calc R U P C 1
C103 C 0.4898(6) 0.6707(4) 0.0207(12) 0.073(5) Uani 0.727(9) 1 d . U P C 1
H10G H 0.4643 0.6547 -0.0142 0.087 Uiso 0.727(9) 1 calc R U P C 1
H10H H 0.4633 0.6850 0.0606 0.087 Uiso 0.727(9) 1 calc R U P C 1
C18A C 0.5295(14) 0.4915(7) 0.272(3) 0.069(6) Uani 0.273(9) 1 d . U P C 2
H18D H 0.5128 0.4966 0.2067 0.103 Uiso 0.273(9) 1 calc R U P C 2
H18E H 0.4966 0.4863 0.3184 0.103 Uiso 0.273(9) 1 calc R U P C 2
H18F H 0.5568 0.4729 0.2669 0.103 Uiso 0.273(9) 1 calc R U P C 2
C19A C 0.6001(13) 0.5101(6) 0.401(2) 0.078(7) Uani 0.273(9) 1 d . U P C 2
H19D H 0.5775 0.4973 0.4498 0.117 Uiso 0.273(9) 1 calc R U P C 2
H19E H 0.6113 0.5308 0.4311 0.117 Uiso 0.273(9) 1 calc R U P C 2
H19F H 0.6366 0.4984 0.3815 0.117 Uiso 0.273(9) 1 calc R U P C 2
C20A C 0.5066(10) 0.5399(5) 0.3661(18) 0.054(5) Uani 0.273(9) 1 d . U P C 2
H20L H 0.4728 0.5442 0.3210 0.080 Uiso 0.273(9) 1 calc R U P C 2
H20M H 0.5252 0.5603 0.3862 0.080 Uiso 0.273(9) 1 calc R U P C 2
H20N H 0.4918 0.5285 0.4253 0.080 Uiso 0.273(9) 1 calc R U P C 2
C10A C 0.5872(15) 0.6490(11) 0.034(3) 0.063(9) Uani 0.273(9) 1 d . U P C 2
H10I H 0.5844 0.6291 -0.0066 0.075 Uiso 0.273(9) 1 calc R U P C 2
H10J H 0.6215 0.6468 0.0809 0.075 Uiso 0.273(9) 1 calc R U P C 2
C11A C 0.5947(14) 0.6771(11) -0.029(3) 0.093(11) Uani 0.273(9) 1 d . U P C 2
H11A H 0.6243 0.6737 -0.0827 0.111 Uiso 0.273(9) 1 calc R U P C 2
H11B H 0.6044 0.6969 0.0095 0.111 Uiso 0.273(9) 1 calc R U P C 2
C12A C 0.5185(13) 0.6760(6) -0.0709(17) 0.038(4) Uani 0.273(9) 1 d . U P C 2
H12A H 0.5013 0.6979 -0.0802 0.045 Uiso 0.273(9) 1 calc R U P C 2
H12B H 0.5137 0.6633 -0.1327 0.045 Uiso 0.273(9) 1 calc R U P C 2
C13A C 0.4961(13) 0.6611(7) 0.008(2) 0.029(4) Uani 0.273(9) 1 d . U P C 2
H13A H 0.4782 0.6405 -0.0144 0.035 Uiso 0.273(9) 1 calc R U P C 2
H13B H 0.4627 0.6745 0.0346 0.035 Uiso 0.273(9) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O200 C202 1.169(17) 4 ?
O200 C203 1.299(19) 4 ?
O200 C201 1.375(13) . ?
O200 C204 1.485(14) . ?
O200 O200 1.68(3) 4 ?
C201 C202 1.765(12) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 C203 1.678(16) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C203 C204 1.777(15) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 H20H 0.9900 . ?
O1_8 C1_8 1.448(8) . ?
O1_8 Si1 1.636(4) . ?
C1_8 C4_8 1.506(9) . ?
C1_8 C2_8 1.515(10) . ?
C1_8 C3_8 1.523(9) . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?
O1_7 C1_7 1.451(17) . ?
O1_7 Si1 1.80(2) . ?
C1_7 C3_7 1.503(13) . ?
C1_7 C2_7 1.512(14) . ?
C1_7 C4_7 1.516(13) . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
O1_6 C1_6 1.443(16) . ?
O1_6 Si1 1.574(19) . ?
C1_6 C3_6 1.507(13) . ?
C1_6 C4_6 1.513(13) . ?
C1_6 C2_6 1.514(14) . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
O1_5 C1_5 1.436(7) . ?
O1_5 Si1 1.593(6) . ?
C1_5 C2_5 1.507(9) . ?
C1_5 C3_5 1.508(9) . ?
C1_5 C4_5 1.522(7) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
O1_4 C1_4 1.441(13) . ?
O1_4 Si3 1.573(18) . ?
C1_4 C3_4 1.503(11) . ?
C1_4 C4_4 1.508(11) . ?
C1_4 C2_4 1.518(12) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
O1_3 C1_3 1.429(15) . ?
O1_3 Si3 1.59(2) . ?
C1_3 C2_3 1.510(13) . ?
C1_3 C3_3 1.512(13) . ?
C1_3 C4_3 1.513(13) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
O1_2 C1_2 1.442(13) . ?
O1_2 Si3 1.664(17) . ?
C1_2 C4_2 1.496(12) . ?
C1_2 C3_2 1.506(12) . ?
C1_2 C2_2 1.522(12) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
O1_1 C1_1 1.440(10) . ?
O1_1 Si3 1.643(12) . ?
C1_1 C3_1 1.504(10) . ?
C1_1 C4_1 1.518(10) . ?
C1_1 C2_1 1.529(11) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
C5 O6 1.437(6) . ?
C5 C6 1.498(7) . ?
C5 C7 1.517(7) . ?
C5 C8 1.528(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 O8 1.444(5) . ?
C13 C16 1.517(7) . ?
C13 C14 1.527(8) . ?
C13 C15 1.529(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
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 C18A 1.30(3) . ?
C17 C20 1.405(10) . ?
C17 O9 1.449(6) . ?
C17 C18 1.565(11) . ?
C17 C19 1.571(9) . ?
C17 C19A 1.58(3) . ?
C17 C20A 1.72(2) . ?
C21 O10 1.467(6) . ?
C21 C22 1.483(8) . ?
C21 C24 1.500(7) . ?
C21 C23 1.519(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 O12 1.443(6) . ?
C29 C32 1.510(8) . ?
C29 C30 1.516(7) . ?
C29 C31 1.525(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1 C1 1.326(4) . ?
O1 Ce1 2.184(3) . ?
C1 C3 1.394(5) . ?
C1 C2 1.406(5) . ?
O2 Si1 1.626(3) . ?
O2 Ce1 2.091(3) . ?
C2 C2 1.373(8) 2_565 ?
C2 Cl1 1.740(4) . ?
O3 Si2 1.613(3) . ?
O3 Ce1 2.094(3) . ?
C3 C3 1.397(7) 2_565 ?
C3 Cl2 1.723(4) . ?
O4 Si3 1.607(3) . ?
O4 Ce1 2.104(3) . ?
O5 C13A 1.36(3) . ?
O5 C10A 1.38(4) . ?
O5 C103 1.470(12) . ?
O5 C100 1.498(11) . ?
O5 Ce1 2.495(3) . ?
O6 Si1 1.611(4) . ?
O8 Si2 1.620(4) . ?
O9 Si2 1.633(3) . ?
O10 Si2 1.597(3) . ?
O12 Si3 1.623(3) . ?
Cl1 Ce1 3.0849(10) . ?
C20 H20I 0.9800 . ?
C20 H20J 0.9800 . ?
C20 H20K 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C100 C101 1.531(15) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.599(16) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.419(16) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20L 0.9800 . ?
C20A H20M 0.9800 . ?
C20A H20N 0.9800 . ?
C10A C11A 1.44(5) . ?
C10A H10I 0.9900 . ?
C10A H10J 0.9900 . ?
C11A C12A 1.78(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.33(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?

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
C202 O200 C203 85.5(12) 4 4 ?
C202 O200 C201 87.5(9) 4 . ?
C203 O200 C201 165.5(16) 4 . ?
C202 O200 C204 164.5(13) 4 . ?
C203 O200 C204 79.0(8) 4 . ?
C201 O200 C204 108.0(13) . . ?
C202 O200 O200 139.9(8) 4 4 ?
C203 O200 O200 133.0(10) 4 4 ?
C201 O200 O200 52.4(7) . 4 ?
C204 O200 O200 55.6(7) . 4 ?
O200 C201 C202 116.6(12) . . ?
O200 C201 H20A 108.1 . . ?
C202 C201 H20A 108.1 . . ?
O200 C201 H20B 108.1 . . ?
C202 C201 H20B 108.1 . . ?
H20A C201 H20B 107.3 . . ?
C203 C202 C201 100.7(8) . . ?
C203 C202 H20C 111.6 . . ?
C201 C202 H20C 111.6 . . ?
C203 C202 H20D 111.6 . . ?
C201 C202 H20D 111.6 . . ?
H20C C202 H20D 109.4 . . ?
C202 C203 C204 99.1(9) . . ?
C202 C203 H20E 112.0 . . ?
C204 C203 H20E 112.0 . . ?
C202 C203 H20F 112.0 . . ?
C204 C203 H20F 112.0 . . ?
H20E C203 H20F 109.6 . . ?
O200 C204 C203 113.6(11) . . ?
O200 C204 H20G 108.9 . . ?
C203 C204 H20G 108.9 . . ?
O200 C204 H20H 108.9 . . ?
C203 C204 H20H 108.9 . . ?
H20G C204 H20H 107.7 . . ?
C1_8 O1_8 Si1 131.8(5) . . ?
O1_8 C1_8 C4_8 111.8(6) . . ?
O1_8 C1_8 C2_8 104.5(7) . . ?
C4_8 C1_8 C2_8 111.7(7) . . ?
O1_8 C1_8 C3_8 107.5(6) . . ?
C4_8 C1_8 C3_8 110.7(7) . . ?
C2_8 C1_8 C3_8 110.5(7) . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
C1_8 C3_8 H3A_8 109.5 . . ?
C1_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C1_8 C4_8 H4A_8 109.5 . . ?
C1_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
C1_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?
C1_7 O1_7 Si1 143.9(18) . . ?
O1_7 C1_7 C3_7 111.1(16) . . ?
O1_7 C1_7 C2_7 107.7(16) . . ?
C3_7 C1_7 C2_7 109.8(16) . . ?
O1_7 C1_7 C4_7 105.1(16) . . ?
C3_7 C1_7 C4_7 111.9(15) . . ?
C2_7 C1_7 C4_7 111.1(16) . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
C1_7 C3_7 H3A_7 109.5 . . ?
C1_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C1_7 C4_7 H4A_7 109.5 . . ?
C1_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C1_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C1_6 O1_6 Si1 127.8(15) . . ?
O1_6 C1_6 C3_6 109.8(15) . . ?
O1_6 C1_6 C4_6 106.5(15) . . ?
C3_6 C1_6 C4_6 110.2(16) . . ?
O1_6 C1_6 C2_6 106.9(16) . . ?
C3_6 C1_6 C2_6 112.2(17) . . ?
C4_6 C1_6 C2_6 111.1(17) . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
C1_6 C3_6 H3A_6 109.5 . . ?
C1_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C1_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C1_6 C4_6 H4A_6 109.5 . . ?
C1_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C1_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C1_5 O1_5 Si1 130.6(5) . . ?
O1_5 C1_5 C2_5 107.9(6) . . ?
O1_5 C1_5 C3_5 111.0(6) . . ?
C2_5 C1_5 C3_5 111.7(7) . . ?
O1_5 C1_5 C4_5 105.5(5) . . ?
C2_5 C1_5 C4_5 110.3(6) . . ?
C3_5 C1_5 C4_5 110.3(6) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
C1_5 C3_5 H3A_5 109.5 . . ?
C1_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C1_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C1_5 C4_5 H4A_5 109.5 . . ?
C1_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C1_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C1_4 O1_4 Si3 133.1(15) . . ?
O1_4 C1_4 C3_4 105.6(12) . . ?
O1_4 C1_4 C4_4 110.1(11) . . ?
C3_4 C1_4 C4_4 112.1(11) . . ?
O1_4 C1_4 C2_4 108.1(12) . . ?
C3_4 C1_4 C2_4 109.3(12) . . ?
C4_4 C1_4 C2_4 111.3(13) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
C1_4 C3_4 H3A_4 109.5 . . ?
C1_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C1_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C1_4 C4_4 H4A_4 109.5 . . ?
C1_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C1_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C1_3 O1_3 Si3 138(2) . . ?
O1_3 C1_3 C2_3 108.3(15) . . ?
O1_3 C1_3 C3_3 107.3(14) . . ?
C2_3 C1_3 C3_3 109.8(14) . . ?
O1_3 C1_3 C4_3 110.7(16) . . ?
C2_3 C1_3 C4_3 108.9(15) . . ?
C3_3 C1_3 C4_3 111.9(14) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C1_3 C3_3 H3A_3 109.5 . . ?
C1_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C1_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C1_3 C4_3 H4A_3 109.5 . . ?
C1_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C1_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
C1_2 O1_2 Si3 131.0(13) . . ?
O1_2 C1_2 C4_2 109.6(11) . . ?
O1_2 C1_2 C3_2 106.0(11) . . ?
C4_2 C1_2 C3_2 111.2(11) . . ?
O1_2 C1_2 C2_2 107.8(12) . . ?
C4_2 C1_2 C2_2 112.4(13) . . ?
C3_2 C1_2 C2_2 109.6(11) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C1_2 C4_2 H4A_2 109.5 . . ?
C1_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C1_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C1_1 O1_1 Si3 128.2(10) . . ?
O1_1 C1_1 C3_1 108.5(8) . . ?
O1_1 C1_1 C4_1 103.6(9) . . ?
C3_1 C1_1 C4_1 108.7(9) . . ?
O1_1 C1_1 C2_1 110.3(9) . . ?
C3_1 C1_1 C2_1 113.6(9) . . ?
C4_1 C1_1 C2_1 111.6(10) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 109.5 . . ?
C1_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C1_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
O6 C5 C6 108.5(4) . . ?
O6 C5 C7 110.6(4) . . ?
C6 C5 C7 112.9(5) . . ?
O6 C5 C8 105.3(5) . . ?
C6 C5 C8 110.0(5) . . ?
C7 C5 C8 109.3(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O8 C13 C16 111.3(4) . . ?
O8 C13 C14 104.3(4) . . ?
C16 C13 C14 110.8(4) . . ?
O8 C13 C15 109.0(4) . . ?
C16 C13 C15 110.5(5) . . ?
C14 C13 C15 110.8(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18A C17 O9 105.7(17) . . ?
C20 C17 O9 112.2(5) . . ?
C20 C17 C18 115.1(7) . . ?
O9 C17 C18 103.4(6) . . ?
C20 C17 C19 114.9(7) . . ?
O9 C17 C19 102.4(5) . . ?
C18 C17 C19 107.4(6) . . ?
C18A C17 C19A 116.1(19) . . ?
O9 C17 C19A 129.5(12) . . ?
C18A C17 C20A 105.4(16) . . ?
O9 C17 C20A 99.4(8) . . ?
C19A C17 C20A 95.8(14) . . ?
O10 C21 C22 111.5(4) . . ?
O10 C21 C24 103.9(4) . . ?
C22 C21 C24 112.0(5) . . ?
O10 C21 C23 106.9(4) . . ?
C22 C21 C23 110.5(5) . . ?
C24 C21 C23 111.8(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O12 C29 C32 110.1(4) . . ?
O12 C29 C30 105.5(5) . . ?
C32 C29 C30 110.3(5) . . ?
O12 C29 C31 109.3(5) . . ?
C32 C29 C31 111.3(5) . . ?
C30 C29 C31 110.2(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 . . ?
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 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 O1 Ce1 140.0(2) . . ?
O1 C1 C3 122.5(3) . . ?
O1 C1 C2 120.9(3) . . ?
C3 C1 C2 116.6(3) . . ?
Si1 O2 Ce1 163.2(2) . . ?
C2 C2 C1 121.8(2) 2_565 . ?
C2 C2 Cl1 120.88(13) 2_565 . ?
C1 C2 Cl1 117.3(3) . . ?
Si2 O3 Ce1 166.77(19) . . ?
C1 C3 C3 121.6(2) . 2_565 ?
C1 C3 Cl2 117.7(3) . . ?
C3 C3 Cl2 120.78(13) 2_565 . ?
Si3 O4 Ce1 156.92(19) . . ?
C13A O5 C10A 101(2) . . ?
C103 O5 C100 109.1(8) . . ?
C13A O5 Ce1 135.9(12) . . ?
C10A O5 Ce1 122.7(16) . . ?
C103 O5 Ce1 126.2(6) . . ?
C100 O5 Ce1 119.5(5) . . ?
C5 O6 Si1 129.9(3) . . ?
C13 O8 Si2 130.8(3) . . ?
C17 O9 Si2 131.7(4) . . ?
C21 O10 Si2 131.0(3) . . ?
C29 O12 Si3 132.1(3) . . ?
O1_6 Si1 O6 129.9(10) . . ?
O1_5 Si1 O6 105.2(3) . . ?
O1_6 Si1 O2 96.7(7) . . ?
O1_5 Si1 O2 113.9(2) . . ?
O6 Si1 O2 112.41(17) . . ?
O1_5 Si1 O1_8 114.6(3) . . ?
O6 Si1 O1_8 103.6(2) . . ?
O2 Si1 O1_8 106.9(2) . . ?
O1_6 Si1 O1_7 102.5(13) . . ?
O6 Si1 O1_7 110.7(8) . . ?
O2 Si1 O1_7 100.3(10) . . ?
O10 Si2 O3 112.79(18) . . ?
O10 Si2 O8 113.85(19) . . ?
O3 Si2 O8 105.93(17) . . ?
O10 Si2 O9 107.65(19) . . ?
O3 Si2 O9 112.53(17) . . ?
O8 Si2 O9 103.8(2) . . ?
O1_4 Si3 O1_3 102.7(13) . . ?
O1_4 Si3 O4 112.8(8) . . ?
O1_3 Si3 O4 107.8(10) . . ?
O1_4 Si3 O12 109.2(7) . . ?
O1_3 Si3 O12 109.9(10) . . ?
O4 Si3 O12 113.86(17) . . ?
O4 Si3 O1_1 104.7(5) . . ?
O12 Si3 O1_1 105.5(5) . . ?
O4 Si3 O1_2 110.7(7) . . ?
O12 Si3 O1_2 103.0(6) . . ?
O1_1 Si3 O1_2 119.3(8) . . ?
C2 Cl1 Ce1 97.22(13) . . ?
O2 Ce1 O3 108.50(11) . . ?
O2 Ce1 O4 100.56(12) . . ?
O3 Ce1 O4 104.05(12) . . ?
O2 Ce1 O1 138.12(11) . . ?
O3 Ce1 O1 106.85(10) . . ?
O4 Ce1 O1 91.90(11) . . ?
O2 Ce1 O5 82.61(11) . . ?
O3 Ce1 O5 89.00(12) . . ?
O4 Ce1 O5 164.58(12) . . ?
O1 Ce1 O5 76.24(11) . . ?
O2 Ce1 Cl1 76.54(8) . . ?
O3 Ce1 Cl1 167.31(8) . . ?
O4 Ce1 Cl1 86.04(9) . . ?
O1 Ce1 Cl1 64.53(7) . . ?
O5 Ce1 Cl1 80.00(9) . . ?
C17 C20 H20I 109.5 . . ?
C17 C20 H20J 109.5 . . ?
H20I C20 H20J 109.5 . . ?
C17 C20 H20K 109.5 . . ?
H20I C20 H20K 109.5 . . ?
H20J C20 H20K 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 . . ?
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 . . ?
O5 C100 C101 104.8(8) . . ?
O5 C100 H10A 110.8 . . ?
C101 C100 H10A 110.8 . . ?
O5 C100 H10B 110.8 . . ?
C101 C100 H10B 110.8 . . ?
H10A C100 H10B 108.9 . . ?
C100 C101 C102 98.4(8) . . ?
C100 C101 H10C 112.1 . . ?
C102 C101 H10C 112.1 . . ?
C100 C101 H10D 112.1 . . ?
C102 C101 H10D 112.1 . . ?
H10C C101 H10D 109.7 . . ?
C103 C102 C101 105.6(9) . . ?
C103 C102 H10E 110.6 . . ?
C101 C102 H10E 110.6 . . ?
C103 C102 H10F 110.6 . . ?
C101 C102 H10F 110.6 . . ?
H10E C102 H10F 108.8 . . ?
C102 C103 O5 106.2(10) . . ?
C102 C103 H10G 110.5 . . ?
O5 C103 H10G 110.5 . . ?
C102 C103 H10H 110.5 . . ?
O5 C103 H10H 110.5 . . ?
H10G C103 H10H 108.7 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20L 109.5 . . ?
C17 C20A H20M 109.5 . . ?
H20L C20A H20M 109.5 . . ?
C17 C20A H20N 109.5 . . ?
H20L C20A H20N 109.5 . . ?
H20M C20A H20N 109.5 . . ?
O5 C10A C11A 105(3) . . ?
O5 C10A H10I 110.8 . . ?
C11A C10A H10I 110.8 . . ?
O5 C10A H10J 110.8 . . ?
C11A C10A H10J 110.8 . . ?
H10I C10A H10J 108.9 . . ?
C10A C11A C12A 93(3) . . ?
C10A C11A H11A 113.0 . . ?
C12A C11A H11A 113.0 . . ?
C10A C11A H11B 113.0 . . ?
C12A C11A H11B 113.0 . . ?
H11A C11A H11B 110.4 . . ?
C13A C12A C11A 96(2) . . ?
C13A C12A H12A 112.5 . . ?
C11A C12A H12A 112.5 . . ?
C13A C12A H12B 112.5 . . ?
C11A C12A H12B 112.5 . . ?
H12A C12A H12B 110.0 . . ?
C12A C13A O5 118(2) . . ?
C12A C13A H13A 107.8 . . ?
O5 C13A H13A 107.8 . . ?
C12A C13A H13B 107.8 . . ?
O5 C13A H13B 107.8 . . ?
H13A C13A H13B 107.1 . . ?

_refine_diff_density_max         1.733
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.101


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
