# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 
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data_1_mo_jfr102b_07
_database_code_depnum_ccdc_archive 'CCDC 1567496'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-11 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 H162 Ce2 O24 Si6'
_chemical_formula_weight         1860.79

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'
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           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                   26.0279(10)
_cell_length_b                   14.1706(5)
_cell_length_c                   27.3540(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.351(2)
_cell_angle_gamma                90
_cell_volume                     10006.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.769
_cell_measurement_theta_max      26.78

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.030
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_process_details   sadabs

_exptl_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 DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92996
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.501
_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             11012
_reflns_number_gt                8372
_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       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (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)+79.5989P] 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         11012
_refine_ls_number_parameters     600
_refine_ls_number_restraints     724
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_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 0.1317(2) 0.8523(3) 0.76452(17) 0.0366(11) Uani 1 1 d . U . . .
C2 C 0.0899(2) 0.7972(5) 0.7856(2) 0.0607(16) Uani 1 1 d . U . . .
H2A H 0.1053 0.7623 0.8148 0.091 Uiso 1 1 calc R U . . .
H2B H 0.0738 0.7528 0.7608 0.091 Uiso 1 1 calc R U . . .
H2C H 0.0636 0.8410 0.7949 0.091 Uiso 1 1 calc R U . . .
C3 C 0.1786(11) 0.801(2) 0.7514(12) 0.048(3) Uani 0.42(3) 1 d . U P A 1
H3A H 0.1976 0.8423 0.7311 0.071 Uiso 0.42(3) 1 calc R U P A 1
H3B H 0.1677 0.7439 0.7328 0.071 Uiso 0.42(3) 1 calc R U P A 1
H3C H 0.2011 0.7840 0.7815 0.071 Uiso 0.42(3) 1 calc R U P A 1
C4 C 0.0988(11) 0.8897(19) 0.7189(8) 0.051(3) Uani 0.42(3) 1 d . U P A 1
H4A H 0.0686 0.9228 0.7286 0.077 Uiso 0.42(3) 1 calc R U P A 1
H4B H 0.0871 0.8370 0.6971 0.077 Uiso 0.42(3) 1 calc R U P A 1
H4C H 0.1193 0.9335 0.7016 0.077 Uiso 0.42(3) 1 calc R U P A 1
C3A C 0.1756(8) 0.7813(15) 0.7642(8) 0.048(3) Uani 0.58(3) 1 d . U P A 2
H3A1 H 0.2051 0.8117 0.7518 0.071 Uiso 0.58(3) 1 calc R U P A 2
H3A2 H 0.1637 0.7280 0.7428 0.071 Uiso 0.58(3) 1 calc R U P A 2
H3A3 H 0.1861 0.7584 0.7978 0.071 Uiso 0.58(3) 1 calc R U P A 2
C4A C 0.1191(9) 0.8981(13) 0.7131(5) 0.051(3) Uani 0.58(3) 1 d . U P A 2
H4A1 H 0.0923 0.9464 0.7143 0.077 Uiso 0.58(3) 1 calc R U P A 2
H4A2 H 0.1065 0.8497 0.6889 0.077 Uiso 0.58(3) 1 calc R U P A 2
H4A3 H 0.1504 0.9274 0.7036 0.077 Uiso 0.58(3) 1 calc R U P A 2
C5 C 0.22907(19) 1.0865(3) 0.84637(17) 0.0324(10) Uani 1 1 d . U . . .
C6 C 0.2708(2) 1.0121(3) 0.8469(2) 0.0449(13) Uani 1 1 d . U . . .
H6A H 0.2789 0.9865 0.8802 0.067 Uiso 1 1 calc R U . . .
H6B H 0.3021 1.0404 0.8365 0.067 Uiso 1 1 calc R U . . .
H6C H 0.2586 0.9611 0.8241 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2134(2) 1.1238(4) 0.79436(18) 0.0482(14) Uani 1 1 d . U . . .
H7A H 0.2016 1.0712 0.7725 0.072 Uiso 1 1 calc R U . . .
H7B H 0.2432 1.1544 0.7825 0.072 Uiso 1 1 calc R U . . .
H7C H 0.1853 1.1697 0.7947 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2470(2) 1.1670(3) 0.88120(18) 0.0377(11) Uani 1 1 d . U . . .
H8A H 0.2190 1.2133 0.8811 0.057 Uiso 1 1 calc R U . . .
H8B H 0.2773 1.1974 0.8703 0.057 Uiso 1 1 calc R U . . .
H8C H 0.2560 1.1422 0.9146 0.057 Uiso 1 1 calc R U . . .
C9 C 0.05934(19) 1.0438(4) 0.85977(19) 0.0405(12) Uani 1 1 d . U . . .
C11 C 0.0726(2) 1.1238(4) 0.8952(2) 0.0546(15) Uani 1 1 d . U . . .
H11A H 0.0731 1.1009 0.9291 0.082 Uiso 1 1 calc R U . . .
H11B H 0.0466 1.1738 0.8889 0.082 Uiso 1 1 calc R U . . .
H11C H 0.1068 1.1490 0.8909 0.082 Uiso 1 1 calc R U . . .
C10 C 0.0074(9) 0.9987(19) 0.8407(15) 0.054(6) Uani 0.245(18) 1 d . U P B 1
H10A H 0.0117 0.9566 0.8131 0.081 Uiso 0.245(18) 1 calc R U P B 1
H10B H -0.0177 1.0482 0.8295 0.081 Uiso 0.245(18) 1 calc R U P B 1
H10C H -0.0053 0.9624 0.8672 0.081 Uiso 0.245(18) 1 calc R U P B 1
C12 C 0.0746(12) 1.101(2) 0.8095(11) 0.043(5) Uani 0.245(18) 1 d . U P B 1
H12A H 0.1095 1.1281 0.8167 0.065 Uiso 0.245(18) 1 calc R U P B 1
H12B H 0.0496 1.1520 0.8008 0.065 Uiso 0.245(18) 1 calc R U P B 1
H12C H 0.0737 1.0569 0.7819 0.065 Uiso 0.245(18) 1 calc R U P B 1
C10A C 0.0070(3) 1.0031(6) 0.8740(5) 0.054(3) Uani 0.755(18) 1 d . U P B 2
H10D H -0.0010 0.9434 0.8567 0.080 Uiso 0.755(18) 1 calc R U P B 2
H10E H -0.0210 1.0484 0.8646 0.080 Uiso 0.755(18) 1 calc R U P B 2
H10F H 0.0104 0.9923 0.9097 0.080 Uiso 0.755(18) 1 calc R U P B 2
C12A C 0.0543(5) 1.0697(9) 0.8072(3) 0.062(3) Uani 0.755(18) 1 d . U P B 2
H12D H 0.0881 1.0896 0.7986 0.093 Uiso 0.755(18) 1 calc R U P B 2
H12E H 0.0295 1.1216 0.8009 0.093 Uiso 0.755(18) 1 calc R U P B 2
H12F H 0.0419 1.0150 0.7870 0.093 Uiso 0.755(18) 1 calc R U P B 2
C13 C 0.16253(18) 1.0224(3) 1.04348(16) 0.0306(10) Uani 1 1 d . U . . .
C14 C 0.1140(2) 1.0794(4) 1.0479(2) 0.0478(14) Uani 1 1 d . U . . .
H14A H 0.0842 1.0486 1.0289 0.072 Uiso 1 1 calc R U . . .
H14B H 0.1180 1.1431 1.0350 0.072 Uiso 1 1 calc R U . . .
H14C H 0.1085 1.0832 1.0826 0.072 Uiso 1 1 calc R U . . .
C15 C 0.2081(2) 1.0644(4) 1.07577(18) 0.0411(12) Uani 1 1 d . U . . .
H15A H 0.2005 1.0671 1.1099 0.062 Uiso 1 1 calc R U . . .
H15B H 0.2147 1.1283 1.0643 0.062 Uiso 1 1 calc R U . . .
H15C H 0.2388 1.0251 1.0741 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1725(2) 1.0152(3) 0.98985(17) 0.0368(11) Uani 1 1 d . U . . .
H16A H 0.2033 0.9762 0.9878 0.055 Uiso 1 1 calc R U . . .
H16B H 0.1782 1.0784 0.9771 0.055 Uiso 1 1 calc R U . . .
H16C H 0.1425 0.9862 0.9702 0.055 Uiso 1 1 calc R U . . .
C17 C 0.14664(17) 0.7635(4) 1.14352(15) 0.0367(11) Uani 1 1 d D U . . .
C18 C 0.2036(2) 0.7636(5) 1.1624(2) 0.0586(16) Uani 1 1 d . U . . .
H18A H 0.2182 0.8259 1.1569 0.088 Uiso 0.752(9) 1 calc R U P C 1
H18B H 0.2212 0.7157 1.1448 0.088 Uiso 0.752(9) 1 calc R U P C 1
H18C H 0.2084 0.7493 1.1977 0.088 Uiso 0.752(9) 1 calc R U P C 1
H18D H 0.2211 0.8120 1.1450 0.088 Uiso 0.248(9) 1 calc R U P C 2
H18E H 0.2183 0.7016 1.1566 0.088 Uiso 0.248(9) 1 calc R U P C 2
H18F H 0.2083 0.7773 1.1978 0.088 Uiso 0.248(9) 1 calc R U P C 2
C19 C 0.1161(4) 0.8398(7) 1.1596(4) 0.056(2) Uani 0.752(9) 1 d . U P C 1
H19A H 0.1316 0.9003 1.1520 0.084 Uiso 0.752(9) 1 calc R U P C 1
H19B H 0.1153 0.8350 1.1952 0.084 Uiso 0.752(9) 1 calc R U P C 1
H19C H 0.0807 0.8360 1.1424 0.084 Uiso 0.752(9) 1 calc R U P C 1
C20 C 0.1275(3) 0.6644(6) 1.1594(2) 0.0467(17) Uani 0.752(9) 1 d . U P C 1
H20A H 0.0912 0.6554 1.1456 0.070 Uiso 0.752(9) 1 calc R U P C 1
H20B H 0.1305 0.6611 1.1955 0.070 Uiso 0.752(9) 1 calc R U P C 1
H20C H 0.1487 0.6148 1.1471 0.070 Uiso 0.752(9) 1 calc R U P C 1
C19A C 0.1348(13) 0.8675(11) 1.1591(13) 0.056(2) Uani 0.248(9) 1 d D U P C 2
H19D H 0.1640 0.9084 1.1540 0.084 Uiso 0.248(9) 1 calc R U P C 2
H19E H 0.1297 0.8686 1.1939 0.084 Uiso 0.248(9) 1 calc R U P C 2
H19F H 0.1034 0.8902 1.1389 0.084 Uiso 0.248(9) 1 calc R U P C 2
C20A C 0.0950(8) 0.7204(18) 1.1548(7) 0.0467(17) Uani 0.248(9) 1 d . U P C 2
H20D H 0.0661 0.7588 1.1393 0.070 Uiso 0.248(9) 1 calc R U P C 2
H20E H 0.0944 0.7189 1.1905 0.070 Uiso 0.248(9) 1 calc R U P C 2
H20F H 0.0918 0.6560 1.1417 0.070 Uiso 0.248(9) 1 calc R U P C 2
C21 C 0.06772(14) 0.7758(3) 0.98685(15) 0.0256(10) Uani 1 1 d . U . . .
C22 C 0.04054(17) 0.8541(4) 1.01184(18) 0.0405(13) Uani 1 1 d . U . . .
H22A H 0.0525 0.8538 1.0473 0.061 Uiso 1 1 calc R U . . .
H22B H 0.0030 0.8437 1.0064 0.061 Uiso 1 1 calc R U . . .
H22C H 0.0486 0.9152 0.9979 0.061 Uiso 1 1 calc R U . . .
C23 C 0.05583(17) 0.6786(4) 1.00673(17) 0.0354(11) Uani 1 1 d . U . . .
H23A H 0.0740 0.6301 0.9900 0.053 Uiso 1 1 calc R U . . .
H23B H 0.0184 0.6670 1.0007 0.053 Uiso 1 1 calc R U . . .
H23C H 0.0674 0.6762 1.0422 0.053 Uiso 1 1 calc R U . . .
C24 C 0.05413(16) 0.7796(3) 0.93143(15) 0.0289(10) Uani 1 1 d . U . . .
H24A H 0.0656 0.8401 0.9191 0.043 Uiso 1 1 calc R U . . .
H24B H 0.0165 0.7735 0.9229 0.043 Uiso 1 1 calc R U . . .
H24C H 0.0715 0.7279 0.9163 0.043 Uiso 1 1 calc R U . . .
O10 O 0.0683(2) 0.5598(5) 0.8704(3) 0.0268(10) Uani 0.463(5) 1 d . U P D 1
C25 C 0.0187(8) 0.5113(17) 0.8628(9) 0.046(3) Uani 0.463(5) 1 d . U P D 1
C26 C -0.0300(4) 0.5483(13) 0.9002(6) 0.042(3) Uani 0.463(5) 1 d . U P D 1
H26A H -0.0296 0.5059 0.9286 0.064 Uiso 0.463(5) 1 calc R U P D 1
H26B H -0.0642 0.5462 0.8805 0.064 Uiso 0.463(5) 1 calc R U P D 1
H26C H -0.0227 0.6129 0.9118 0.064 Uiso 0.463(5) 1 calc R U P D 1
C27 C 0.0111(6) 0.4393(12) 0.8444(8) 0.050(4) Uani 0.463(5) 1 d . U P D 1
H27A H 0.0325 0.4325 0.8176 0.075 Uiso 0.463(5) 1 calc R U P D 1
H27B H -0.0256 0.4345 0.8310 0.075 Uiso 0.463(5) 1 calc R U P D 1
H27C H 0.0198 0.3892 0.8688 0.075 Uiso 0.463(5) 1 calc R U P D 1
C28 C 0.0077(9) 0.6109(16) 0.8265(8) 0.070(3) Uani 0.463(5) 1 d . U P D 1
H28A H 0.0141 0.6674 0.8470 0.105 Uiso 0.463(5) 1 calc R U P D 1
H28B H -0.0283 0.6109 0.8107 0.105 Uiso 0.463(5) 1 calc R U P D 1
H28C H 0.0311 0.6107 0.8011 0.105 Uiso 0.463(5) 1 calc R U P D 1
O10A O 0.0613(2) 0.5536(4) 0.8996(2) 0.0268(10) Uani 0.537(5) 1 d . U P D 2
C25A C 0.0133(7) 0.5364(12) 0.8673(8) 0.044(3) Uani 0.537(5) 1 d . U P D 2
C26A C -0.0109(5) 0.5250(11) 0.9064(5) 0.054(3) Uani 0.537(5) 1 d . U P D 2
H26D H 0.0109 0.4877 0.9311 0.081 Uiso 0.537(5) 1 calc R U P D 2
H26E H -0.0437 0.4920 0.8968 0.081 Uiso 0.537(5) 1 calc R U P D 2
H26F H -0.0177 0.5869 0.9202 0.081 Uiso 0.537(5) 1 calc R U P D 2
C27A C 0.0252(6) 0.4097(12) 0.8537(7) 0.070(4) Uani 0.537(5) 1 d . U P D 2
H27D H 0.0374 0.3765 0.8845 0.105 Uiso 0.537(5) 1 calc R U P D 2
H27E H 0.0516 0.4053 0.8313 0.105 Uiso 0.537(5) 1 calc R U P D 2
H27F H -0.0070 0.3807 0.8382 0.105 Uiso 0.537(5) 1 calc R U P D 2
C28A C -0.0053(7) 0.5805(14) 0.8204(7) 0.070(3) Uani 0.537(5) 1 d . U P D 2
H28D H -0.0312 0.5396 0.8019 0.105 Uiso 0.537(5) 1 calc R U P D 2
H28E H 0.0238 0.5899 0.8015 0.105 Uiso 0.537(5) 1 calc R U P D 2
H28F H -0.0210 0.6416 0.8263 0.105 Uiso 0.537(5) 1 calc R U P D 2
C29 C 0.1412(2) 0.4079(4) 0.9749(2) 0.0523(14) Uani 1 1 d . U . . .
C30 C 0.1734(2) 0.3211(4) 0.9713(2) 0.0588(16) Uani 1 1 d . U . . .
H30A H 0.1548 0.2770 0.9477 0.088 Uiso 1 1 calc R U . . .
H30B H 0.1800 0.2910 1.0038 0.088 Uiso 1 1 calc R U . . .
H30C H 0.2064 0.3385 0.9602 0.088 Uiso 1 1 calc R U . . .
C31 C 0.1687(3) 0.4795(5) 1.0073(2) 0.0683(17) Uani 1 1 d . U . . .
H31A H 0.2009 0.4973 0.9945 0.102 Uiso 1 1 calc R U . . .
H31B H 0.1770 0.4535 1.0406 0.102 Uiso 1 1 calc R U . . .
H31C H 0.1467 0.5353 1.0085 0.102 Uiso 1 1 calc R U . . .
C33 C 0.1631(2) 0.4772(4) 0.8073(2) 0.0504(14) Uani 1 1 d . U . . .
C34 C 0.1287(3) 0.5026(6) 0.7610(3) 0.087(2) Uani 1 1 d . U . . .
H34A H 0.1484 0.4980 0.7328 0.131 Uiso 1 1 calc R U . . .
H34B H 0.1161 0.5674 0.7636 0.131 Uiso 1 1 calc R U . . .
H34C H 0.0992 0.4592 0.7563 0.131 Uiso 1 1 calc R U . . .
C35 C 0.2101(2) 0.5404(5) 0.8143(2) 0.0576(16) Uani 1 1 d . U . . .
H35A H 0.2324 0.5221 0.8444 0.086 Uiso 1 1 calc R U . . .
H35B H 0.1991 0.6061 0.8172 0.086 Uiso 1 1 calc R U . . .
H35C H 0.2294 0.5341 0.7860 0.086 Uiso 1 1 calc R U . . .
Ce1 Ce 0.19424(2) 0.74903(2) 0.94254(2) 0.01206(5) Uani 1 1 d . U . . .
C36 C 0.1666(5) 0.3756(8) 0.8123(4) 0.055(3) Uani 0.551(7) 1 d . U P E 1
H36A H 0.1818 0.3596 0.8459 0.082 Uiso 0.551(7) 1 calc R U P E 1
H36B H 0.1885 0.3505 0.7888 0.082 Uiso 0.551(7) 1 calc R U P E 1
H36C H 0.1318 0.3481 0.8057 0.082 Uiso 0.551(7) 1 calc R U P E 1
O12 O 0.1220(2) 0.5163(4) 0.83459(19) 0.0255(15) Uani 0.551(7) 1 d . U P D 1
O12A O 0.1526(2) 0.4570(4) 0.8601(2) 0.0220(17) Uani 0.449(7) 1 d . U P D 2
C36A C 0.1917(6) 0.3795(10) 0.7981(5) 0.049(3) Uani 0.449(7) 1 d . U P E 2
H36D H 0.2148 0.3621 0.8279 0.073 Uiso 0.449(7) 1 calc R U P E 2
H36E H 0.2120 0.3869 0.7705 0.073 Uiso 0.449(7) 1 calc R U P E 2
H36F H 0.1658 0.3298 0.7903 0.073 Uiso 0.449(7) 1 calc R U P E 2
O11 O 0.1407(2) 0.4313(4) 0.92024(19) 0.0267(9) Uani 0.573(4) 1 d . U P D 1
C32 C 0.0842(4) 0.3728(7) 0.9780(4) 0.0514(19) Uani 0.573(4) 1 d . U P D 1
H32A H 0.0825 0.3434 1.0101 0.077 Uiso 0.573(4) 1 calc R U P D 1
H32B H 0.0743 0.3267 0.9518 0.077 Uiso 0.573(4) 1 calc R U P D 1
H32C H 0.0604 0.4267 0.9739 0.077 Uiso 0.573(4) 1 calc R U P D 1
O11A O 0.1127(3) 0.4639(5) 0.9425(2) 0.0267(9) Uani 0.427(4) 1 d . U P D 2
C32A C 0.1084(5) 0.3890(10) 1.0198(5) 0.0514(19) Uani 0.427(4) 1 d . U P D 2
H32D H 0.0987 0.4495 1.0333 0.077 Uiso 0.427(4) 1 calc R U P D 2
H32E H 0.1295 0.3528 1.0455 0.077 Uiso 0.427(4) 1 calc R U P D 2
H32F H 0.0771 0.3532 1.0078 0.077 Uiso 0.427(4) 1 calc R U P D 2
O1 O 0.17835(10) 0.86148(18) 0.88713(9) 0.0181(6) Uani 1 1 d . U . . .
O2 O 0.15015(13) 0.9295(2) 0.79563(10) 0.0307(7) Uani 1 1 d . U . . .
O3 O 0.18436(11) 1.04737(19) 0.86497(10) 0.0238(6) Uani 1 1 d . U . . .
O4 O 0.09603(11) 0.9679(2) 0.87116(11) 0.0288(7) Uani 1 1 d . U . . .
O5 O 0.21741(9) 0.79457(18) 1.03215(9) 0.0147(5) Uani 1 1 d . U . . .
O6 O 0.15367(11) 0.9299(2) 1.06299(10) 0.0242(6) Uani 1 1 d . U . . .
O7 O 0.14231(10) 0.7568(2) 1.09052(9) 0.0269(6) Uani 1 1 d . U . . .
O8 O 0.12469(9) 0.79029(19) 0.99612(9) 0.0177(6) Uani 1 1 d . U . . .
O9 O 0.15731(10) 0.61900(19) 0.91288(10) 0.0218(6) Uani 1 1 d . U . . .
Si1 Si 0.15328(4) 0.94811(8) 0.85485(4) 0.0205(2) Uani 1 1 d . U . . .
Si2 Si 0.16141(4) 0.82135(8) 1.04783(4) 0.0168(2) Uani 1 1 d . U . . .
Si3 Si 0.12292(4) 0.52969(8) 0.89438(4) 0.0194(2) Uani 1 1 d . 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
C1 O2 1.431(5) . ?
C1 C3 1.50(2) . ?
C1 C2 1.512(8) . ?
C1 C4 1.516(19) . ?
C1 C3A 1.522(16) . ?
C1 C4A 1.545(14) . ?
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 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5 O3 1.440(5) . ?
C5 C6 1.514(6) . ?
C5 C8 1.520(6) . ?
C5 C7 1.523(7) . ?
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 . ?
C9 O4 1.445(5) . ?
C9 C12A 1.474(11) . ?
C9 C11 1.504(7) . ?
C9 C10 1.53(3) . ?
C9 C10A 1.574(10) . ?
C9 C12 1.69(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 O6 1.445(5) . ?
C13 C15 1.507(6) . ?
C13 C14 1.516(6) . ?
C13 C16 1.526(6) . ?
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 O7 1.443(5) . ?
C17 C19 1.443(10) . ?
C17 C18 1.505(7) . ?
C17 C20A 1.54(2) . ?
C17 C20 1.571(9) . ?
C17 C19A 1.575(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 O8 1.486(4) . ?
C21 C24 1.513(6) . ?
C21 C22 1.524(6) . ?
C21 C23 1.527(6) . ?
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 . ?
O10 C25 1.45(2) . ?
O10 Si3 1.548(6) . ?
C25 C27 1.14(3) . ?
C25 C28 1.73(4) . ?
C25 C26 1.81(3) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O10A C25A 1.455(18) . ?
O10A Si3 1.664(5) . ?
C25A C26A 1.32(3) . ?
C25A C28A 1.45(3) . ?
C25A C27A 1.87(3) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 O11A 1.341(9) . ?
C29 C31 1.473(9) . ?
C29 C30 1.498(8) . ?
C29 O11 1.530(7) . ?
C29 C32 1.577(11) . ?
C29 C32A 1.604(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C33 C36 1.447(12) . ?
C33 O12 1.489(7) . ?
C33 C34 1.498(9) . ?
C33 C35 1.509(8) . ?
C33 O12A 1.532(8) . ?
C33 C36A 1.606(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Ce1 O9 2.186(3) . ?
Ce1 O1 2.202(3) . ?
Ce1 O5 2.396(2) 7_567 ?
Ce1 O5 2.532(2) . ?
Ce1 O8 2.539(2) . ?
Ce1 Si2 3.2717(10) . ?
Ce1 Ce1 3.9964(4) 7_567 ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O12 Si3 1.644(5) . ?
O12A Si3 1.650(6) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
O11 Si3 1.605(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O11A Si3 1.663(7) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
O1 Si1 1.602(3) . ?
O2 Si1 1.633(3) . ?
O3 Si1 1.629(3) . ?
O4 Si1 1.634(3) . ?
O5 Si2 1.616(3) . ?
O5 Ce1 2.396(2) 7_567 ?
O6 Si2 1.612(3) . ?
O7 Si2 1.611(3) . ?
O8 Si2 1.662(3) . ?
O9 Si3 1.595(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
O2 C1 C3 106.9(14) . . ?
O2 C1 C2 111.7(4) . . ?
C3 C1 C2 119.3(13) . . ?
O2 C1 C4 109.4(11) . . ?
C3 C1 C4 111.3(14) . . ?
C2 C1 C4 97.8(13) . . ?
O2 C1 C3A 108.3(10) . . ?
C2 C1 C3A 103.8(10) . . ?
O2 C1 C4A 103.6(8) . . ?
C2 C1 C4A 119.0(10) . . ?
C3A C1 C4A 110.2(9) . . ?
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 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3A H3A1 109.5 . . ?
C1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1 C4A H4A1 109.5 . . ?
C1 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C1 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
O3 C5 C6 109.9(4) . . ?
O3 C5 C8 105.3(3) . . ?
C6 C5 C8 110.8(4) . . ?
O3 C5 C7 109.3(4) . . ?
C6 C5 C7 110.9(4) . . ?
C8 C5 C7 110.5(4) . . ?
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 . . ?
O4 C9 C12A 111.7(5) . . ?
O4 C9 C11 109.3(4) . . ?
C12A C9 C11 115.2(7) . . ?
O4 C9 C10 107.2(10) . . ?
C11 C9 C10 131.1(13) . . ?
O4 C9 C10A 104.1(5) . . ?
C12A C9 C10A 111.2(6) . . ?
C11 C9 C10A 104.5(6) . . ?
O4 C9 C12 108.4(11) . . ?
C11 C9 C12 95.9(12) . . ?
C10 C9 C12 102.4(15) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
O6 C13 C15 107.0(4) . . ?
O6 C13 C14 106.2(4) . . ?
C15 C13 C14 110.2(4) . . ?
O6 C13 C16 110.4(4) . . ?
C15 C13 C16 111.8(4) . . ?
C14 C13 C16 111.0(4) . . ?
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 . . ?
O7 C17 C19 112.3(5) . . ?
O7 C17 C18 106.9(4) . . ?
C19 C17 C18 116.8(6) . . ?
O7 C17 C20A 102.5(8) . . ?
C18 C17 C20A 140.9(9) . . ?
O7 C17 C20 103.5(4) . . ?
C19 C17 C20 112.3(5) . . ?
C18 C17 C20 103.9(5) . . ?
O7 C17 C19A 109.9(14) . . ?
C18 C17 C19A 97.2(14) . . ?
C20A C17 C19A 96.4(15) . . ?
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 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 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 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
O8 C21 C24 105.4(3) . . ?
O8 C21 C22 109.4(3) . . ?
C24 C21 C22 111.1(4) . . ?
O8 C21 C23 107.9(3) . . ?
C24 C21 C23 110.9(4) . . ?
C22 C21 C23 111.7(4) . . ?
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 . . ?
C25 O10 Si3 133.0(11) . . ?
C27 C25 O10 125.8(19) . . ?
C27 C25 C28 118(2) . . ?
O10 C25 C28 77.0(14) . . ?
C27 C25 C26 114(2) . . ?
O10 C25 C26 117.2(14) . . ?
C28 C25 C26 90.7(15) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25A O10A Si3 132.5(8) . . ?
C26A C25A C28A 129.0(17) . . ?
C26A C25A O10A 89.4(13) . . ?
C28A C25A O10A 128.8(17) . . ?
C26A C25A C27A 98.8(16) . . ?
C28A C25A C27A 106.4(15) . . ?
O10A C25A C27A 97.5(10) . . ?
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 C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
O11A C29 C31 100.2(5) . . ?
O11A C29 C30 135.2(6) . . ?
C31 C29 C30 111.8(5) . . ?
C31 C29 O11 112.5(5) . . ?
C30 C29 O11 92.8(4) . . ?
C31 C29 C32 125.0(6) . . ?
C30 C29 C32 106.4(6) . . ?
O11 C29 C32 103.3(6) . . ?
O11A C29 C32A 107.4(7) . . ?
C31 C29 C32A 85.4(7) . . ?
C30 C29 C32A 105.6(6) . . ?
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 . . ?
C36 C33 O12 111.2(6) . . ?
C36 C33 C34 110.1(7) . . ?
O12 C33 C34 86.8(5) . . ?
C36 C33 C35 122.6(7) . . ?
O12 C33 C35 109.8(5) . . ?
C34 C33 C35 110.6(5) . . ?
C34 C33 O12A 133.0(6) . . ?
C35 C33 O12A 103.3(5) . . ?
C34 C33 C36A 108.3(7) . . ?
C35 C33 C36A 98.5(7) . . ?
O12A C33 C36A 97.4(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O9 Ce1 O1 108.63(10) . . ?
O9 Ce1 O5 104.49(9) . 7_567 ?
O1 Ce1 O5 118.31(9) . 7_567 ?
O9 Ce1 O5 127.83(9) . . ?
O1 Ce1 O5 118.85(9) . . ?
O5 Ce1 O5 71.64(9) 7_567 . ?
O9 Ce1 O8 95.52(9) . . ?
O1 Ce1 O8 98.38(9) . . ?
O5 Ce1 O8 128.42(8) 7_567 . ?
O5 Ce1 O8 58.77(8) . . ?
O9 Ce1 Si2 116.03(7) . . ?
O1 Ce1 Si2 109.40(7) . . ?
O5 Ce1 Si2 100.11(6) 7_567 . ?
O5 Ce1 Si2 28.91(6) . . ?
O8 Ce1 Si2 29.99(6) . . ?
O9 Ce1 Ce1 122.58(7) . 7_567 ?
O1 Ce1 Ce1 126.16(7) . 7_567 ?
O5 Ce1 Ce1 36.96(6) 7_567 7_567 ?
O5 Ce1 Ce1 34.68(5) . 7_567 ?
O8 Ce1 Ce1 92.53(6) . 7_567 ?
Si2 Ce1 Ce1 63.302(19) . 7_567 ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 O12 Si3 128.5(4) . . ?
C33 O12A Si3 125.0(5) . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C29 O11 Si3 125.8(4) . . ?
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 . . ?
C29 O11A Si3 136.3(5) . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Si1 O1 Ce1 164.09(16) . . ?
C1 O2 Si1 133.2(3) . . ?
C5 O3 Si1 132.8(3) . . ?
C9 O4 Si1 132.1(3) . . ?
Si2 O5 Ce1 148.05(14) . 7_567 ?
Si2 O5 Ce1 101.86(12) . . ?
Ce1 O5 Ce1 108.36(9) 7_567 . ?
C13 O6 Si2 137.7(3) . . ?
C17 O7 Si2 134.4(3) . . ?
C21 O8 Si2 129.4(2) . . ?
C21 O8 Ce1 129.7(2) . . ?
Si2 O8 Ce1 100.22(11) . . ?
Si3 O9 Ce1 171.54(17) . . ?
O1 Si1 O3 114.19(15) . . ?
O1 Si1 O2 112.84(15) . . ?
O3 Si1 O2 105.60(16) . . ?
O1 Si1 O4 107.63(15) . . ?
O3 Si1 O4 104.81(16) . . ?
O2 Si1 O4 111.55(17) . . ?
O7 Si2 O6 107.14(16) . . ?
O7 Si2 O5 115.56(15) . . ?
O6 Si2 O5 116.03(15) . . ?
O7 Si2 O8 105.63(15) . . ?
O6 Si2 O8 113.23(15) . . ?
O5 Si2 O8 98.73(13) . . ?
O7 Si2 Ce1 126.86(13) . . ?
O6 Si2 Ce1 125.49(11) . . ?
O5 Si2 Ce1 49.22(9) . . ?
O8 Si2 Ce1 49.79(9) . . ?
O10 Si3 O9 111.3(3) . . ?
O10 Si3 O11 128.6(3) . . ?
O9 Si3 O11 115.5(2) . . ?
O10 Si3 O12 73.4(3) . . ?
O9 Si3 O12 110.1(2) . . ?
O11 Si3 O12 107.7(3) . . ?
O9 Si3 O12A 113.1(2) . . ?
O9 Si3 O11A 109.5(3) . . ?
O12A Si3 O11A 103.5(3) . . ?
O9 Si3 O10A 108.6(2) . . ?
O12A Si3 O10A 134.6(3) . . ?
O11A Si3 O10A 78.0(3) . . ?

_refine_diff_density_max         1.112
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.099


_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_5Me_mo_jfr173b_0m
_database_code_depnum_ccdc_archive 'CCDC 1567502'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-11 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            'C53 H123 Ce O16 Si5 Zn'
_chemical_formula_weight         1362.45

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'
Si Si 0.0817 0.0704 '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'
Zn Zn 0.2839 1.4301 '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'

_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                   19.3644(15)
_cell_length_b                   20.0689(16)
_cell_length_c                   20.9286(18)
_cell_angle_alpha                90
_cell_angle_beta                 111.894(3)
_cell_angle_gamma                90
_cell_volume                     7546.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5381
_cell_measurement_theta_min      1.5211
_cell_measurement_theta_max      29.2394

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             2908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS V2012/1(Bruker AXS Inc.)'
_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       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77187
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         28.281
_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             9365
_reflns_number_gt                8141
_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_PLAT220_6Me_mo_jfr173b_0m   
;
PROBLEM: Large Non-Solvent  C Ueq(max)/Ueq(min) Range  3.8 Ratio 
RESPONSE: There is a highly disordered SiMe4 in the asymmetric unit.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (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)+(0.0279P)²+10.2389P] 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         9365
_refine_ls_number_parameters     518
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.043
_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
Ce2 Ce 1.0000 0.15406(2) 0.7500 0.01313(4) Uani 1 2 d S T P . .
Zn1 Zn 1.0000 -0.02132(2) 0.7500 0.02163(7) Uani 1 2 d S T P . .
Si1 Si 0.84446(3) 0.06717(2) 0.66961(2) 0.01585(10) Uani 1 1 d . . . . .
Si2 Si 1.04548(3) 0.23131(3) 0.60524(3) 0.02285(12) Uani 1 1 d . . . . .
O1 O 0.93110(7) 0.04933(6) 0.70518(7) 0.0200(3) Uani 1 1 d . . . . .
O2 O 0.85214(7) 0.14884(6) 0.68224(6) 0.0167(2) Uani 1 1 d . . . . .
O3 O 0.79130(7) 0.03018(7) 0.70252(6) 0.0216(3) Uani 1 1 d . . . . .
O4 O 0.80714(7) 0.05499(6) 0.58758(6) 0.0198(3) Uani 1 1 d . . . . .
O5 O 1.01850(7) 0.20791(6) 0.66486(6) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.79576(10) 0.20118(10) 0.65538(9) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.78222(13) 0.21248(12) 0.58001(10) 0.0319(5) Uani 1 1 d . . . . .
H2A H 0.8294 0.2231 0.5752 0.048 Uiso 1 1 calc R U . . .
H2B H 0.7474 0.2496 0.5624 0.048 Uiso 1 1 calc R U . . .
H2C H 0.7611 0.1720 0.5538 0.048 Uiso 1 1 calc R U . . .
C3 C 0.82849(12) 0.26286(10) 0.69724(11) 0.0286(4) Uani 1 1 d . . . . .
H3A H 0.8385 0.2541 0.7460 0.043 Uiso 1 1 calc R U . . .
H3B H 0.7931 0.2998 0.6813 0.043 Uiso 1 1 calc R U . . .
H3C H 0.8750 0.2746 0.6916 0.043 Uiso 1 1 calc R U . . .
C4 C 0.72462(12) 0.18036(12) 0.66503(13) 0.0347(5) Uani 1 1 d . . . . .
H4A H 0.7044 0.1403 0.6378 0.052 Uiso 1 1 calc R U . . .
H4B H 0.6880 0.2165 0.6497 0.052 Uiso 1 1 calc R U . . .
H4C H 0.7357 0.1710 0.7138 0.052 Uiso 1 1 calc R U . . .
C5 C 0.79641(12) 0.01101(10) 0.77068(10) 0.0255(4) Uani 1 1 d . . . . .
C6 C 0.85639(13) 0.05078(11) 0.82532(10) 0.0303(5) Uani 1 1 d . . . . .
H6A H 0.9052 0.0388 0.8248 0.045 Uiso 1 1 calc R U . . .
H6B H 0.8551 0.0407 0.8707 0.045 Uiso 1 1 calc R U . . .
H6C H 0.8475 0.0985 0.8158 0.045 Uiso 1 1 calc R U . . .
C7 C 0.81423(17) -0.06300(11) 0.77864(14) 0.0444(6) Uani 1 1 d . . . . .
H7A H 0.7762 -0.0876 0.7416 0.067 Uiso 1 1 calc R U . . .
H7B H 0.8148 -0.0784 0.8233 0.067 Uiso 1 1 calc R U . . .
H7C H 0.8631 -0.0707 0.7761 0.067 Uiso 1 1 calc R U . . .
C8 C 0.72013(13) 0.02443(13) 0.77297(12) 0.0376(5) Uani 1 1 d . . . . .
H8A H 0.7099 0.0724 0.7682 0.056 Uiso 1 1 calc R U . . .
H8B H 0.7191 0.0089 0.8170 0.056 Uiso 1 1 calc R U . . .
H8C H 0.6822 0.0007 0.7351 0.056 Uiso 1 1 calc R U . . .
C9 C 0.77619(11) -0.00488(10) 0.54885(9) 0.0230(4) Uani 1 1 d . . . . .
C10 C 0.82592(13) -0.06406(11) 0.58141(11) 0.0317(5) Uani 1 1 d . . . . .
H10A H 0.8766 -0.0549 0.5841 0.048 Uiso 1 1 calc R U . . .
H10B H 0.8068 -0.1039 0.5533 0.048 Uiso 1 1 calc R U . . .
H10C H 0.8264 -0.0715 0.6279 0.048 Uiso 1 1 calc R U . . .
C11 C 0.69768(12) -0.01502(12) 0.54724(11) 0.0334(5) Uani 1 1 d . . . . .
H11A H 0.6997 -0.0232 0.5941 0.050 Uiso 1 1 calc R U . . .
H11B H 0.6749 -0.0534 0.5180 0.050 Uiso 1 1 calc R U . . .
H11C H 0.6679 0.0250 0.5286 0.050 Uiso 1 1 calc R U . . .
C12 C 0.77462(14) 0.00804(12) 0.47670(10) 0.0335(5) Uani 1 1 d . . . . .
H12A H 0.7450 0.0480 0.4578 0.050 Uiso 1 1 calc R U . . .
H12B H 0.7523 -0.0303 0.4472 0.050 Uiso 1 1 calc R U . . .
H12C H 0.8255 0.0147 0.4787 0.050 Uiso 1 1 calc R U . . .
C13 C 1.18918(12) 0.24397(10) 0.60354(11) 0.0259(4) Uani 1 1 d . . . . .
C14 C 1.22085(18) 0.17805(13) 0.59431(15) 0.0513(7) Uani 1 1 d . . . . .
H14A H 1.2415 0.1551 0.6388 0.077 Uiso 1 1 calc R U . . .
H14B H 1.2603 0.1853 0.5763 0.077 Uiso 1 1 calc R U . . .
H14C H 1.1814 0.1507 0.5618 0.077 Uiso 1 1 calc R U . . .
C15 C 1.15713(14) 0.27972(13) 0.53472(13) 0.0410(6) Uani 1 1 d . . . . .
H15A H 1.1192 0.2516 0.5015 0.062 Uiso 1 1 calc R U . . .
H15B H 1.1970 0.2888 0.5177 0.062 Uiso 1 1 calc R U . . .
H15C H 1.1346 0.3219 0.5405 0.062 Uiso 1 1 calc R U . . .
C16 C 1.2484(2) 0.28644(17) 0.65524(15) 0.0749(11) Uani 1 1 d . . . . .
H16A H 1.2262 0.3284 0.6623 0.112 Uiso 1 1 calc R U . . .
H16B H 1.2879 0.2960 0.6379 0.112 Uiso 1 1 calc R U . . .
H16C H 1.2695 0.2625 0.6991 0.112 Uiso 1 1 calc R U . . .
C17 C 0.97014(13) 0.15343(12) 0.48731(12) 0.0360(5) Uani 1 1 d . . . . .
O6A O 1.1375(2) 0.23668(16) 0.63675(19) 0.0210(6) Uani 0.692(2) 1 d . . P A 1
O7A O 1.03298(11) 0.16971(10) 0.54628(10) 0.0237(5) Uani 0.692(2) 1 d . . P A 1
O8A O 1.00626(12) 0.29426(10) 0.56067(11) 0.0269(5) Uani 0.692(2) 1 d . U P A 1
C18A C 0.97641(19) 0.19114(18) 0.42379(15) 0.0352(8) Uani 0.692(2) 1 d . . P A
1
H18A H 0.9726 0.2393 0.4298 0.053 Uiso 0.692(2) 1 calc R U P A 1
H18B H 0.9361 0.1767 0.3816 0.053 Uiso 0.692(2) 1 calc R U P A 1
H18C H 1.0245 0.1809 0.4205 0.053 Uiso 0.692(2) 1 calc R U P A 1
C19A C 0.98135(19) 0.07736(17) 0.47638(19) 0.0386(8) Uani 0.692(2) 1 d . . P A
1
H19A H 1.0305 0.0705 0.4742 0.058 Uiso 0.692(2) 1 calc R U P A 1
H19B H 0.9428 0.0624 0.4332 0.058 Uiso 0.692(2) 1 calc R U P A 1
H19C H 0.9777 0.0518 0.5149 0.058 Uiso 0.692(2) 1 calc R U P A 1
C20A C 0.89791(17) 0.16448(17) 0.49204(18) 0.0278(7) Uani 0.692(2) 1 d . . P A
1
H20A H 0.8958 0.1408 0.5322 0.042 Uiso 0.692(2) 1 calc R U P A 1
H20B H 0.8586 0.1478 0.4502 0.042 Uiso 0.692(2) 1 calc R U P A 1
H20C H 0.8907 0.2123 0.4968 0.042 Uiso 0.692(2) 1 calc R U P A 1
C21A C 0.9958(2) 0.36092(18) 0.5810(2) 0.0298(8) Uani 0.692(2) 1 d . U P A 1
C22A C 0.9904(2) 0.40478(19) 0.5206(2) 0.0499(11) Uani 0.692(2) 1 d . U P A 1
H22A H 1.0368 0.4017 0.5121 0.075 Uiso 0.692(2) 1 calc R U P A 1
H22B H 0.9823 0.4511 0.5310 0.075 Uiso 0.692(2) 1 calc R U P A 1
H22C H 0.9487 0.3900 0.4796 0.075 Uiso 0.692(2) 1 calc R U P A 1
C23A C 1.0608(2) 0.38146(19) 0.6458(2) 0.0510(10) Uani 0.692(2) 1 d . U P A 1
H23A H 1.0639 0.3514 0.6836 0.076 Uiso 0.692(2) 1 calc R U P A 1
H23B H 1.0532 0.4272 0.6582 0.076 Uiso 0.692(2) 1 calc R U P A 1
H23C H 1.1072 0.3790 0.6372 0.076 Uiso 0.692(2) 1 calc R U P A 1
C24A C 0.9226(4) 0.3634(3) 0.5930(4) 0.0434(15) Uani 0.692(2) 1 d . U P A 1
H24A H 0.8818 0.3487 0.5512 0.065 Uiso 0.692(2) 1 calc R U P A 1
H24B H 0.9133 0.4091 0.6040 0.065 Uiso 0.692(2) 1 calc R U P A 1
H24C H 0.9259 0.3339 0.6313 0.065 Uiso 0.692(2) 1 calc R U P A 1
O6B O 1.1260(5) 0.2143(3) 0.6221(4) 0.0214(15) Uani 0.308(2) 1 d . . P A 2
O7B O 0.9876(3) 0.2207(2) 0.5304(2) 0.0297(12) Uani 0.308(2) 1 d . . P A 2
O8B O 1.0463(3) 0.3197(2) 0.6107(3) 0.0245(11) Uani 0.308(2) 1 d . U P A 2
C18B C 0.8855(6) 0.1633(5) 0.4455(7) 0.074(4) Uani 0.308(2) 1 d . . P A 2
H18D H 0.8784 0.1976 0.4103 0.111 Uiso 0.308(2) 1 calc R U P A 2
H18E H 0.8609 0.1772 0.4767 0.111 Uiso 0.308(2) 1 calc R U P A 2
H18F H 0.8637 0.1212 0.4233 0.111 Uiso 0.308(2) 1 calc R U P A 2
C19B C 1.0199(7) 0.1309(6) 0.4702(8) 0.083(4) Uani 0.308(2) 1 d . . P A 2
H19D H 1.0369 0.1655 0.4464 0.124 Uiso 0.308(2) 1 calc R U P A 2
H19E H 1.0007 0.0928 0.4393 0.124 Uiso 0.308(2) 1 calc R U P A 2
H19F H 1.0617 0.1163 0.5113 0.124 Uiso 0.308(2) 1 calc R U P A 2
C20B C 0.9574(5) 0.1012(4) 0.5487(5) 0.050(2) Uani 0.308(2) 1 d . . P A 2
H20D H 0.9399 0.0575 0.5280 0.075 Uiso 0.308(2) 1 calc R U P A 2
H20E H 0.9204 0.1208 0.5648 0.075 Uiso 0.308(2) 1 calc R U P A 2
H20F H 1.0048 0.0959 0.5877 0.075 Uiso 0.308(2) 1 calc R U P A 2
C21B C 0.9944(6) 0.3709(4) 0.6110(6) 0.036(2) Uani 0.308(2) 1 d . U P A 2
C22B C 1.0034(5) 0.3818(5) 0.6870(5) 0.049(2) Uani 0.308(2) 1 d . U P A 2
H22D H 0.9921 0.3402 0.7057 0.073 Uiso 0.308(2) 1 calc R U P A 2
H22E H 0.9691 0.4167 0.6894 0.073 Uiso 0.308(2) 1 calc R U P A 2
H22F H 1.0547 0.3953 0.7141 0.073 Uiso 0.308(2) 1 calc R U P A 2
C23B C 0.9181(9) 0.3519(8) 0.5700(8) 0.042(3) Uani 0.308(2) 1 d . U P A 2
H23D H 0.9142 0.3404 0.5233 0.062 Uiso 0.308(2) 1 calc R U P A 2
H23E H 0.8847 0.3892 0.5680 0.062 Uiso 0.308(2) 1 calc R U P A 2
H23F H 0.9041 0.3133 0.5912 0.062 Uiso 0.308(2) 1 calc R U P A 2
C24B C 1.0220(6) 0.4338(4) 0.5877(6) 0.054(3) Uani 0.308(2) 1 d . U P A 2
H24D H 1.0696 0.4473 0.6229 0.081 Uiso 0.308(2) 1 calc R U P A 2
H24E H 0.9854 0.4695 0.5808 0.081 Uiso 0.308(2) 1 calc R U P A 2
H24F H 1.0287 0.4250 0.5443 0.081 Uiso 0.308(2) 1 calc R U P A 2
C25 C 1.0000 -0.11808(15) 0.7500 0.0405(8) Uani 1 2 d S T P . .
H25A H 1.0503 -0.1344 0.7583 0.061 Uiso 0.5 1 calc R U P . .
H25B H 0.9657 -0.1344 0.7053 0.061 Uiso 0.5 1 calc R U P . .
H25C H 0.9840 -0.1344 0.7864 0.061 Uiso 0.5 1 calc R U P . .
Si3 Si 0.0000 0.36644(8) 0.2500 0.0890(6) Uani 1 2 d S TU P . .
C40A C -0.0691(8) 0.3139(8) 0.2665(9) 0.047(3) Uani 0.377(6) 1 d . U P B -1
H40A H -0.0972 0.3408 0.2876 0.070 Uiso 0.377(6) 1 calc R U P B -1
H40B H -0.0438 0.2776 0.2977 0.070 Uiso 0.377(6) 1 calc R U P B -1
H40C H -0.1034 0.2952 0.2229 0.070 Uiso 0.377(6) 1 calc R U P B -1
C41A C 0.0558(9) 0.3213(8) 0.2079(8) 0.070(3) Uani 0.377(6) 1 d . U P B -1
H41A H 0.0908 0.3523 0.1998 0.106 Uiso 0.377(6) 1 calc R U P B -1
H41B H 0.0225 0.3028 0.1639 0.106 Uiso 0.377(6) 1 calc R U P B -1
H41C H 0.0836 0.2850 0.2380 0.106 Uiso 0.377(6) 1 calc R U P B -1
C42A C 0.0260(7) 0.4444(6) 0.2857(7) 0.092(4) Uani 0.377(6) 1 d . U P B -1
H42A H 0.0469 0.4408 0.3360 0.138 Uiso 0.377(6) 1 calc R U P B -1
H42B H -0.0176 0.4737 0.2716 0.138 Uiso 0.377(6) 1 calc R U P B -1
H42C H 0.0635 0.4631 0.2697 0.138 Uiso 0.377(6) 1 calc R U P B -1
C43A C -0.0740(6) 0.3939(7) 0.1500(6) 0.088(4) Uani 0.377(6) 1 d . U P B -1
H43A H -0.0992 0.3541 0.1250 0.133 Uiso 0.377(6) 1 calc R U P B -1
H43B H -0.0458 0.4149 0.1250 0.133 Uiso 0.377(6) 1 calc R U P B -1
H43C H -0.1110 0.4254 0.1537 0.133 Uiso 0.377(6) 1 calc R U P B -1
C40B C -0.083(3) 0.308(2) 0.237(2) 0.072(9) Uani 0.123(6) 1 d . U P B -2
H40D H -0.0650 0.2666 0.2617 0.107 Uiso 0.123(6) 1 calc R U P B -2
H40E H -0.1079 0.2986 0.1874 0.107 Uiso 0.123(6) 1 calc R U P B -2
H40F H -0.1179 0.3298 0.2538 0.107 Uiso 0.123(6) 1 calc R U P B -2
C41B C 0.0022(17) 0.3868(16) 0.1896(15) 0.070(3) Uani 0.123(6) 1 d . U P B -2
H41D H -0.0426 0.3716 0.1519 0.106 Uiso 0.123(6) 1 calc R U P B -2
H41E H 0.0463 0.3682 0.1839 0.106 Uiso 0.123(6) 1 calc R U P B -2
H41F H 0.0046 0.4356 0.1891 0.106 Uiso 0.123(6) 1 calc R U P B -2
C42B C 0.054(3) 0.316(3) 0.243(3) 0.075(5) Uani 0.123(6) 1 d . U P B -2
H42D H 0.0642 0.2818 0.2790 0.112 Uiso 0.123(6) 1 calc R U P B -2
H42E H 0.1010 0.3379 0.2474 0.112 Uiso 0.123(6) 1 calc R U P B -2
H42F H 0.0331 0.2942 0.1976 0.112 Uiso 0.123(6) 1 calc R U P B -2
C43B C 0.059(2) 0.427(2) 0.324(2) 0.077(8) Uani 0.123(6) 1 d . U P B -2
H43D H 0.0270 0.4447 0.3474 0.115 Uiso 0.123(6) 1 calc R U P B -2
H43E H 0.0777 0.4637 0.3047 0.115 Uiso 0.123(6) 1 calc R U P B -2
H43F H 0.1004 0.4025 0.3574 0.115 Uiso 0.123(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
Ce2 O5 2.2243(12) . ?
Ce2 O5 2.2244(12) 2_756 ?
Ce2 O1 2.4787(13) 2_756 ?
Ce2 O1 2.4788(13) . ?
Ce2 O2 2.6818(12) . ?
Ce2 O2 2.6818(12) 2_756 ?
Ce2 Si1 3.3412(5) . ?
Ce2 Si1 3.3413(5) 2_756 ?
Ce2 Zn1 3.5198(4) . ?
Zn1 O1 1.9332(13) . ?
Zn1 O1 1.9332(13) 2_756 ?
Zn1 C25 1.942(3) . ?
Si1 O1 1.6017(13) . ?
Si1 O4 1.6137(13) . ?
Si1 O3 1.6168(13) . ?
Si1 O2 1.6581(13) . ?
Si2 O6B 1.504(9) . ?
Si2 O7B 1.564(4) . ?
Si2 O8A 1.586(2) . ?
Si2 O5 1.5925(13) . ?
Si2 O6A 1.657(4) . ?
Si2 O7A 1.699(2) . ?
Si2 O8B 1.777(4) . ?
O2 C1 1.468(2) . ?
O3 C5 1.445(2) . ?
O4 C9 1.448(2) . ?
C1 C3 1.512(3) . ?
C1 C2 1.516(3) . ?
C1 C4 1.523(3) . ?
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 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.517(3) . ?
C5 C8 1.520(3) . ?
C5 C7 1.520(3) . ?
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 . ?
C9 C10 1.521(3) . ?
C9 C12 1.521(3) . ?
C9 C11 1.522(3) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O6A 1.423(4) . ?
C13 C14 1.501(3) . ?
C13 C16 1.512(3) . ?
C13 C15 1.519(3) . ?
C13 O6B 1.535(8) . ?
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 C19B 1.232(10) . ?
C17 O7A 1.411(3) . ?
C17 C20A 1.456(4) . ?
C17 C18B 1.557(11) . ?
C17 C19A 1.571(4) . ?
C17 C18A 1.573(4) . ?
C17 O7B 1.589(5) . ?
C17 C20B 1.746(9) . ?
O8A C21A 1.441(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.512(5) . ?
C21A C23A 1.523(6) . ?
C21A C24A 1.528(7) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
O8B C21B 1.439(10) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C23B 1.46(2) . ?
C21B C24B 1.518(12) . ?
C21B C22B 1.552(13) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Si3 C41B 1.34(3) . ?
Si3 C42B 1.51(5) . ?
Si3 C42A 1.727(11) . ?
Si3 C40A 1.835(11) . ?
Si3 C41A 1.864(15) . ?
Si3 C40B 1.92(5) . ?
Si3 C43B 1.96(4) . ?
Si3 C43A 2.122(12) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B C42B 1.86(7) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 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
O5 Ce2 O5 121.86(7) . 2_756 ?
O5 Ce2 O1 119.36(5) . 2_756 ?
O5 Ce2 O1 109.49(5) 2_756 2_756 ?
O5 Ce2 O1 109.49(5) . . ?
O5 Ce2 O1 119.36(5) 2_756 . ?
O1 Ce2 O1 64.02(6) 2_756 . ?
O5 Ce2 O2 93.12(4) . . ?
O5 Ce2 O2 89.05(4) 2_756 . ?
O1 Ce2 O2 119.00(4) 2_756 . ?
O1 Ce2 O2 56.56(4) . . ?
O5 Ce2 O2 89.05(4) . 2_756 ?
O5 Ce2 O2 93.13(4) 2_756 2_756 ?
O1 Ce2 O2 56.56(4) 2_756 2_756 ?
O1 Ce2 O2 119.00(4) . 2_756 ?
O2 Ce2 O2 175.52(5) . 2_756 ?
O5 Ce2 Si1 103.56(3) . . ?
O5 Ce2 Si1 105.83(3) 2_756 . ?
O1 Ce2 Si1 90.28(3) 2_756 . ?
O1 Ce2 Si1 27.12(3) . . ?
O2 Ce2 Si1 29.44(3) . . ?
O2 Ce2 Si1 146.11(3) 2_756 . ?
O5 Ce2 Si1 105.83(3) . 2_756 ?
O5 Ce2 Si1 103.56(3) 2_756 2_756 ?
O1 Ce2 Si1 27.12(3) 2_756 2_756 ?
O1 Ce2 Si1 90.28(3) . 2_756 ?
O2 Ce2 Si1 146.11(3) . 2_756 ?
O2 Ce2 Si1 29.44(3) 2_756 2_756 ?
Si1 Ce2 Si1 117.079(19) . 2_756 ?
O5 Ce2 Zn1 119.07(3) . . ?
O5 Ce2 Zn1 119.07(3) 2_756 . ?
O1 Ce2 Zn1 32.01(3) 2_756 . ?
O1 Ce2 Zn1 32.01(3) . . ?
O2 Ce2 Zn1 87.76(3) . . ?
O2 Ce2 Zn1 87.76(3) 2_756 . ?
Si1 Ce2 Zn1 58.540(9) . . ?
Si1 Ce2 Zn1 58.539(9) 2_756 . ?
O1 Zn1 O1 85.64(8) . 2_756 ?
O1 Zn1 C25 137.18(4) . . ?
O1 Zn1 C25 137.18(4) 2_756 . ?
O1 Zn1 Ce2 42.82(4) . . ?
O1 Zn1 Ce2 42.82(4) 2_756 . ?
C25 Zn1 Ce2 180.0 . . ?
O1 Si1 O4 115.89(7) . . ?
O1 Si1 O3 114.98(7) . . ?
O4 Si1 O3 106.26(7) . . ?
O1 Si1 O2 97.51(7) . . ?
O4 Si1 O2 107.30(7) . . ?
O3 Si1 O2 114.80(7) . . ?
O1 Si1 Ce2 44.88(5) . . ?
O4 Si1 Ce2 125.22(5) . . ?
O3 Si1 Ce2 128.51(5) . . ?
O2 Si1 Ce2 52.66(4) . . ?
O6B Si2 O7B 119.8(3) . . ?
O6B Si2 O5 111.3(3) . . ?
O7B Si2 O5 115.0(2) . . ?
O8A Si2 O5 118.09(10) . . ?
O8A Si2 O6A 112.98(15) . . ?
O5 Si2 O6A 109.01(14) . . ?
O8A Si2 O7A 104.18(11) . . ?
O5 Si2 O7A 110.79(9) . . ?
O6A Si2 O7A 100.20(13) . . ?
O6B Si2 O8B 103.1(3) . . ?
O7B Si2 O8B 100.7(2) . . ?
O5 Si2 O8B 103.98(15) . . ?
Si1 O1 Zn1 143.44(8) . . ?
Si1 O1 Ce2 108.00(6) . . ?
Zn1 O1 Ce2 105.17(5) . . ?
C1 O2 Si1 129.55(11) . . ?
C1 O2 Ce2 132.04(10) . . ?
Si1 O2 Ce2 97.90(5) . . ?
C5 O3 Si1 136.29(12) . . ?
C9 O4 Si1 130.45(12) . . ?
Si2 O5 Ce2 165.65(8) . . ?
O2 C1 C3 105.83(15) . . ?
O2 C1 C2 108.72(15) . . ?
C3 C1 C2 110.65(17) . . ?
O2 C1 C4 109.46(15) . . ?
C3 C1 C4 110.61(17) . . ?
C2 C1 C4 111.40(18) . . ?
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 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C6 110.81(16) . . ?
O3 C5 C8 105.93(17) . . ?
C6 C5 C8 111.29(18) . . ?
O3 C5 C7 107.31(17) . . ?
C6 C5 C7 110.6(2) . . ?
C8 C5 C7 110.69(19) . . ?
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 . . ?
O4 C9 C10 109.66(15) . . ?
O4 C9 C12 105.37(16) . . ?
C10 C9 C12 110.67(17) . . ?
O4 C9 C11 108.95(16) . . ?
C10 C9 C11 111.47(18) . . ?
C12 C9 C11 110.53(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6A C13 C14 111.6(2) . . ?
O6A C13 C16 101.1(2) . . ?
C14 C13 C16 110.6(3) . . ?
O6A C13 C15 113.5(2) . . ?
C14 C13 C15 109.67(19) . . ?
C16 C13 C15 110.2(2) . . ?
C14 C13 O6B 95.4(3) . . ?
C16 C13 O6B 120.0(3) . . ?
C15 C13 O6B 109.9(4) . . ?
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 . . ?
O7A C17 C20A 116.3(2) . . ?
C19B C17 C18B 131.1(9) . . ?
O7A C17 C19A 103.4(2) . . ?
C20A C17 C19A 110.3(2) . . ?
O7A C17 C18A 108.3(2) . . ?
C20A C17 C18A 111.3(2) . . ?
C19A C17 C18A 106.6(2) . . ?
C19B C17 O7B 116.9(6) . . ?
C18B C17 O7B 99.6(5) . . ?
C19B C17 C20B 109.5(8) . . ?
C18B C17 C20B 94.7(7) . . ?
O7B C17 C20B 98.8(4) . . ?
C13 O6A Si2 131.3(3) . . ?
C17 O7A Si2 130.29(17) . . ?
C21A O8A Si2 130.9(2) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O8A C21A C22A 105.5(3) . . ?
O8A C21A C23A 110.7(3) . . ?
C22A C21A C23A 111.3(3) . . ?
O8A C21A C24A 108.6(4) . . ?
C22A C21A C24A 109.8(4) . . ?
C23A C21A C24A 110.8(4) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
Si2 O6B C13 135.0(6) . . ?
Si2 O7B C17 127.2(3) . . ?
C21B O8B Si2 136.4(5) . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O8B C21B C23B 111.6(8) . . ?
O8B C21B C24B 105.2(7) . . ?
C23B C21B C24B 115.5(11) . . ?
O8B C21B C22B 107.0(7) . . ?
C23B C21B C22B 110.0(9) . . ?
C24B C21B C22B 107.1(8) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
Zn1 C25 H25A 109.5 . . ?
Zn1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Zn1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C41B Si3 C42B 81(3) . . ?
C42A Si3 C40A 123.7(7) . . ?
C42A Si3 C41A 121.2(7) . . ?
C40A Si3 C41A 113.7(6) . . ?
C41B Si3 C40B 111.5(19) . . ?
C42B Si3 C40B 99(2) . . ?
C41B Si3 C43B 110.1(18) . . ?
C42B Si3 C43B 106(3) . . ?
C40B Si3 C43B 134(2) . . ?
C42A Si3 C43A 99.9(7) . . ?
C40A Si3 C43A 93.6(6) . . ?
C41A Si3 C43A 87.5(6) . . ?
Si3 C40A H40A 109.5 . . ?
Si3 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
Si3 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
Si3 C41A H41A 109.5 . . ?
Si3 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
Si3 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
Si3 C42A H42A 109.5 . . ?
Si3 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
Si3 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
Si3 C43A H43A 109.5 . . ?
Si3 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
Si3 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
Si3 C40B H40D 109.5 . . ?
Si3 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
Si3 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
Si3 C41B C42B 53(2) . . ?
Si3 C41B H41D 109.5 . . ?
C42B C41B H41D 111.3 . . ?
Si3 C41B H41E 109.5 . . ?
C42B C41B H41E 58.4 . . ?
H41D C41B H41E 109.5 . . ?
Si3 C41B H41F 109.5 . . ?
C42B C41B H41F 139.2 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
Si3 C42B C41B 45.5(18) . . ?
Si3 C42B H42D 109.5 . . ?
C41B C42B H42D 154.1 . . ?
Si3 C42B H42E 109.5 . . ?
C41B C42B H42E 89.0 . . ?
H42D C42B H42E 109.5 . . ?
Si3 C42B H42F 109.5 . . ?
C41B C42B H42F 79.6 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
Si3 C43B H43D 109.5 . . ?
Si3 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
Si3 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?

_refine_diff_density_max         0.695
_refine_diff_density_min         -0.790
_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_5Cl_jfr190a_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1567497'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-11 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            'C48 H108 Ce Cl O16 Si4 Zn'
_chemical_formula_weight         1294.64

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'
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'
Zn Zn 0.2839 1.4301 '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'
H H 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           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                   13.237(2)
_cell_length_b                   20.065(4)
_cell_length_c                   28.704(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.639(10)
_cell_angle_gamma                90
_cell_volume                     7623(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    603
_cell_measurement_theta_min      2.020
_cell_measurement_theta_max      24.79

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             2740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    1.050
_shelx_estimated_absorpt_T_min   0.861
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7590
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Smart APEX II '
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81641
_diffrn_reflns_av_unetI/netI     0.1162
_diffrn_reflns_av_R_equivalents  0.1958
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             15374
_reflns_number_gt                10073
_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_RINTA01_jfr190a_0m_sq       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Thin plates of the crystalline material were
grown together. Complete separation was not possible.
;

_computing_data_collection       'Bruker COSMO'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)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         15374
_refine_ls_number_parameters     707
_refine_ls_number_restraints     717
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.968
_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 0.2287(4) 0.7336(3) 0.49335(19) 0.0225(12) Uani 1 1 d . U . . .
C2 C 0.1988(6) 0.8055(3) 0.4817(2) 0.0383(17) Uani 1 1 d . U . . .
H2A H 0.2549 0.8277 0.4661 0.057 Uiso 1 1 calc R U . . .
H2B H 0.1831 0.8293 0.5106 0.057 Uiso 1 1 calc R U . . .
H2C H 0.1393 0.8054 0.4611 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3297(5) 0.7330(4) 0.5188(2) 0.0352(16) Uani 1 1 d . U . . .
H3A H 0.3497 0.6868 0.5252 0.053 Uiso 1 1 calc R U . . .
H3B H 0.3238 0.7573 0.5482 0.053 Uiso 1 1 calc R U . . .
H3C H 0.3808 0.7544 0.4994 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1479(5) 0.7000(4) 0.5215(2) 0.0384(16) Uani 1 1 d . U . . .
H4A H 0.0827 0.7042 0.5052 0.058 Uiso 1 1 calc R U . . .
H4B H 0.1438 0.7213 0.5521 0.058 Uiso 1 1 calc R U . . .
H4C H 0.1646 0.6527 0.5254 0.058 Uiso 1 1 calc R U . . .
C5 C -0.0177(4) 0.7153(3) 0.3838(2) 0.0292(14) Uani 1 1 d . U . . .
C6 C -0.0057(6) 0.7000(5) 0.3322(3) 0.051(2) Uani 1 1 d . U . . .
H6A H 0.0529 0.7240 0.3202 0.076 Uiso 1 1 calc R U . . .
H6B H -0.0666 0.7141 0.3151 0.076 Uiso 1 1 calc R U . . .
H6C H 0.0042 0.6519 0.3280 0.076 Uiso 1 1 calc R U . . .
C7 C -0.1083(5) 0.6783(4) 0.4034(3) 0.049(2) Uani 1 1 d . U . . .
H7A H -0.0966 0.6302 0.4013 0.074 Uiso 1 1 calc R U . . .
H7B H -0.1691 0.6901 0.3854 0.074 Uiso 1 1 calc R U . . .
H7C H -0.1173 0.6909 0.4361 0.074 Uiso 1 1 calc R U . . .
C8 C -0.0291(5) 0.7895(4) 0.3920(3) 0.0448(19) Uani 1 1 d . U . . .
H8A H -0.0344 0.7981 0.4255 0.067 Uiso 1 1 calc R U . . .
H8B H -0.0903 0.8055 0.3760 0.067 Uiso 1 1 calc R U . . .
H8C H 0.0299 0.8128 0.3797 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2897(4) 0.7937(3) 0.3491(2) 0.0237(12) Uani 1 1 d . U . . .
C10 C 0.2830(5) 0.7668(3) 0.3002(2) 0.0354(15) Uani 1 1 d . U . . .
H10A H 0.2917 0.7183 0.3009 0.053 Uiso 1 1 calc R U . . .
H10B H 0.3362 0.7868 0.2813 0.053 Uiso 1 1 calc R U . . .
H10C H 0.2168 0.7777 0.2867 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3895(5) 0.7733(4) 0.3716(3) 0.0359(16) Uani 1 1 d . U . . .
H11A H 0.3949 0.7930 0.4028 0.054 Uiso 1 1 calc R U . . .
H11B H 0.4455 0.7891 0.3525 0.054 Uiso 1 1 calc R U . . .
H11C H 0.3925 0.7247 0.3741 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2779(5) 0.8704(3) 0.3506(3) 0.0386(17) Uani 1 1 d . U . . .
H12A H 0.2093 0.8825 0.3406 0.058 Uiso 1 1 calc R U . . .
H12B H 0.3268 0.8909 0.3296 0.058 Uiso 1 1 calc R U . . .
H12C H 0.2902 0.8863 0.3824 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1207(4) 0.4730(3) 0.43366(19) 0.0187(11) Uani 1 1 d . U . . .
C14 C 0.0850(5) 0.4084(3) 0.4560(2) 0.0346(16) Uani 1 1 d . U . . .
H14A H 0.0528 0.3802 0.4323 0.052 Uiso 1 1 calc R U . . .
H14B H 0.0362 0.4187 0.4804 0.052 Uiso 1 1 calc R U . . .
H14C H 0.1430 0.3849 0.4697 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0346(4) 0.5117(4) 0.4112(2) 0.0295(14) Uani 1 1 d . U . . .
H15A H 0.0614 0.5515 0.3960 0.044 Uiso 1 1 calc R U . . .
H15B H -0.0136 0.5250 0.4352 0.044 Uiso 1 1 calc R U . . .
H15C H 0.0003 0.4836 0.3881 0.044 Uiso 1 1 calc R U . . .
C16 C 0.1779(4) 0.5154(3) 0.4687(2) 0.0227(12) Uani 1 1 d . U . . .
H16A H 0.2321 0.4889 0.4831 0.034 Uiso 1 1 calc R U . . .
H16B H 0.1316 0.5307 0.4929 0.034 Uiso 1 1 calc R U . . .
H16C H 0.2072 0.5540 0.4529 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3534(4) 0.3143(3) 0.4182(2) 0.0269(13) Uani 1 1 d . U . . .
C18 C 0.3964(5) 0.2553(4) 0.3931(3) 0.0402(17) Uani 1 1 d . U . . .
H18A H 0.3466 0.2191 0.3926 0.060 Uiso 1 1 calc R U . . .
H18B H 0.4579 0.2402 0.4092 0.060 Uiso 1 1 calc R U . . .
H18C H 0.4126 0.2679 0.3611 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4242(5) 0.3743(4) 0.4155(3) 0.0377(17) Uani 1 1 d . U . . .
H19A H 0.4423 0.3822 0.3829 0.057 Uiso 1 1 calc R U . . .
H19B H 0.4856 0.3653 0.4338 0.057 Uiso 1 1 calc R U . . .
H19C H 0.3902 0.4137 0.4279 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3328(5) 0.2976(4) 0.4686(2) 0.0421(18) Uani 1 1 d . U . . .
H20A H 0.3156 0.3384 0.4855 0.063 Uiso 1 1 calc R U . . .
H20B H 0.3931 0.2773 0.4828 0.063 Uiso 1 1 calc R U . . .
H20C H 0.2762 0.2661 0.4702 0.063 Uiso 1 1 calc R U . . .
C21 C 0.0719(4) 0.2975(3) 0.3300(2) 0.0246(13) Uani 1 1 d . U . . .
C22 C 0.1548(5) 0.2697(4) 0.3002(2) 0.0363(16) Uani 1 1 d . U . . .
H22A H 0.1695 0.3009 0.2750 0.054 Uiso 1 1 calc R U . . .
H22B H 0.1332 0.2269 0.2870 0.054 Uiso 1 1 calc R U . . .
H22C H 0.2157 0.2630 0.3194 0.054 Uiso 1 1 calc R U . . .
C23 C -0.0220(5) 0.3098(4) 0.3009(3) 0.050(2) Uani 1 1 d . U . . .
H23A H -0.0760 0.3264 0.3209 0.075 Uiso 1 1 calc R U . . .
H23B H -0.0435 0.2681 0.2861 0.075 Uiso 1 1 calc R U . . .
H23C H -0.0074 0.3430 0.2768 0.075 Uiso 1 1 calc R U . . .
C24 C 0.0513(6) 0.2523(4) 0.3708(3) 0.049(2) Uani 1 1 d . U . . .
H24A H 0.1119 0.2495 0.3907 0.074 Uiso 1 1 calc R U . . .
H24B H 0.0335 0.2078 0.3594 0.074 Uiso 1 1 calc R U . . .
H24C H -0.0047 0.2704 0.3889 0.074 Uiso 1 1 calc R U . . .
C25 C 0.0259(4) 0.5108(4) 0.2199(2) 0.0368(15) Uani 1 1 d . U . . .
C29 C 0.3092(4) 0.4107(3) 0.17183(19) 0.0220(12) Uani 1 1 d . U . . .
C30 C 0.2832(5) 0.3384(3) 0.1818(2) 0.0299(14) Uani 1 1 d . U . . .
H30A H 0.3293 0.3210 0.2059 0.045 Uiso 1 1 calc R U . . .
H30B H 0.2901 0.3121 0.1533 0.045 Uiso 1 1 calc R U . . .
H30C H 0.2135 0.3355 0.1928 0.045 Uiso 1 1 calc R U . . .
C31 C 0.2418(5) 0.4351(3) 0.1325(2) 0.0290(14) Uani 1 1 d . U . . .
H31A H 0.1717 0.4367 0.1431 0.043 Uiso 1 1 calc R U . . .
H31B H 0.2468 0.4047 0.1060 0.043 Uiso 1 1 calc R U . . .
H31C H 0.2632 0.4799 0.1231 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4189(5) 0.4212(4) 0.1602(2) 0.0309(14) Uani 1 1 d . U . . .
H32A H 0.4310 0.4687 0.1543 0.046 Uiso 1 1 calc R U . . .
H32B H 0.4355 0.3955 0.1323 0.046 Uiso 1 1 calc R U . . .
H32C H 0.4614 0.4063 0.1863 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2800(5) 0.6320(3) 0.1610(2) 0.0267(13) Uani 1 1 d . U . . .
C34 C 0.2065(5) 0.6240(4) 0.1208(2) 0.0443(18) Uani 1 1 d . U . . .
H34A H 0.2371 0.5962 0.0967 0.066 Uiso 1 1 calc R U . . .
H34B H 0.1902 0.6679 0.1078 0.066 Uiso 1 1 calc R U . . .
H34C H 0.1446 0.6027 0.1318 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3812(5) 0.6578(4) 0.1440(3) 0.0385(16) Uani 1 1 d . U . . .
H35A H 0.4258 0.6665 0.1708 0.058 Uiso 1 1 calc R U . . .
H35B H 0.3707 0.6992 0.1265 0.058 Uiso 1 1 calc R U . . .
H35C H 0.4122 0.6244 0.1238 0.058 Uiso 1 1 calc R U . . .
C36 C 0.2388(6) 0.6770(4) 0.1982(2) 0.0433(18) Uani 1 1 d . U . . .
H36A H 0.1746 0.6590 0.2094 0.065 Uiso 1 1 calc R U . . .
H36B H 0.2275 0.7217 0.1853 0.065 Uiso 1 1 calc R U . . .
H36C H 0.2872 0.6798 0.2242 0.065 Uiso 1 1 calc R U . . .
C37 C 0.7037(4) 0.4213(3) 0.3363(2) 0.0189(11) Uani 1 1 d . U . . .
C38 C 0.6977(5) 0.3528(3) 0.3580(3) 0.0353(16) Uani 1 1 d . U . . .
H38A H 0.6855 0.3571 0.3915 0.053 Uiso 1 1 calc R U . . .
H38B H 0.7615 0.3291 0.3531 0.053 Uiso 1 1 calc R U . . .
H38C H 0.6422 0.3277 0.3434 0.053 Uiso 1 1 calc R U . . .
C39 C 0.7113(4) 0.4171(3) 0.2836(2) 0.0264(13) Uani 1 1 d . U . . .
H39A H 0.6494 0.3970 0.2708 0.040 Uiso 1 1 calc R U . . .
H39B H 0.7695 0.3895 0.2753 0.040 Uiso 1 1 calc R U . . .
H39C H 0.7197 0.4619 0.2707 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7908(4) 0.4608(4) 0.3561(2) 0.0323(15) Uani 1 1 d . U . . .
H40A H 0.7928 0.5047 0.3411 0.049 Uiso 1 1 calc R U . . .
H40B H 0.8541 0.4371 0.3503 0.049 Uiso 1 1 calc R U . . .
H40C H 0.7821 0.4664 0.3897 0.049 Uiso 1 1 calc R U . . .
C41 C 0.6033(4) 0.6152(3) 0.2673(2) 0.0219(12) Uani 1 1 d . U . . .
C42 C 0.6902(5) 0.6638(3) 0.2725(3) 0.0377(16) Uani 1 1 d . U . . .
H42A H 0.6866 0.6858 0.3029 0.057 Uiso 1 1 calc R U . . .
H42B H 0.6860 0.6974 0.2477 0.057 Uiso 1 1 calc R U . . .
H42C H 0.7543 0.6397 0.2702 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5035(4) 0.6506(3) 0.2742(2) 0.0255(13) Uani 1 1 d . U . . .
H43A H 0.4478 0.6204 0.2663 0.038 Uiso 1 1 calc R U . . .
H43B H 0.5002 0.6900 0.2541 0.038 Uiso 1 1 calc R U . . .
H43C H 0.4979 0.6644 0.3069 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6046(5) 0.5804(4) 0.2202(2) 0.0343(15) Uani 1 1 d . U . . .
H44A H 0.6684 0.5561 0.2168 0.052 Uiso 1 1 calc R U . . .
H44B H 0.5984 0.6137 0.1953 0.052 Uiso 1 1 calc R U . . .
H44C H 0.5480 0.5491 0.2180 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5325(4) 0.5781(3) 0.41676(19) 0.0192(11) Uani 1 1 d . U . . .
C46 C 0.4448(4) 0.5990(3) 0.4467(2) 0.0281(14) Uani 1 1 d . U . . .
H46A H 0.4027 0.6311 0.4296 0.042 Uiso 1 1 calc R U . . .
H46B H 0.4705 0.6197 0.4754 0.042 Uiso 1 1 calc R U . . .
H46C H 0.4043 0.5598 0.4545 0.042 Uiso 1 1 calc R U . . .
C47 C 0.5991(5) 0.6358(4) 0.4043(2) 0.0352(16) Uani 1 1 d . U . . .
H47A H 0.6551 0.6200 0.3852 0.053 Uiso 1 1 calc R U . . .
H47B H 0.6260 0.6563 0.4329 0.053 Uiso 1 1 calc R U . . .
H47C H 0.5596 0.6688 0.3868 0.053 Uiso 1 1 calc R U . . .
C48 C 0.5940(5) 0.5257(4) 0.4426(2) 0.0335(16) Uani 1 1 d . U . . .
H48A H 0.5544 0.4846 0.4449 0.050 Uiso 1 1 calc R U . . .
H48B H 0.6109 0.5419 0.4739 0.050 Uiso 1 1 calc R U . . .
H48C H 0.6563 0.5168 0.4255 0.050 Uiso 1 1 calc R U . . .
Si1 Si 0.18954(10) 0.69586(7) 0.40070(5) 0.0136(3) Uani 1 1 d . U . . .
Si2 Si 0.20978(10) 0.38867(8) 0.36571(5) 0.0147(3) Uani 1 1 d . U . . .
Si3 Si 0.23831(11) 0.52478(8) 0.21930(5) 0.0157(3) Uani 1 1 d . U . . .
Si4 Si 0.54420(10) 0.51438(7) 0.32848(5) 0.0125(3) Uani 1 1 d . U . . .
Cl1 Cl 0.46456(12) 0.32549(8) 0.27113(6) 0.0345(4) Uani 1 1 d . U . . .
Zn1 Zn 0.37532(4) 0.41599(3) 0.27581(2) 0.01459(15) Uani 1 1 d . U . . .
Ce1 Ce 0.30014(2) 0.53971(2) 0.34438(2) 0.01103(9) Uani 1 1 d . U . . .
O1 O 0.2348(3) 0.63323(19) 0.37353(13) 0.0169(8) Uani 1 1 d . U . . .
O2 O 0.2067(3) 0.76727(19) 0.37500(13) 0.0201(8) Uani 1 1 d . U . . .
O3 O 0.0691(3) 0.6912(2) 0.40957(14) 0.0221(9) Uani 1 1 d . U . . .
O4 O 0.2442(3) 0.69463(19) 0.45170(13) 0.0187(8) Uani 1 1 d . U . . .
O5 O 0.1926(3) 0.45866(19) 0.39639(13) 0.0179(8) Uani 1 1 d . U . . .
O7 O 0.2576(3) 0.32955(19) 0.39676(13) 0.0205(8) Uani 1 1 d . U . . .
O8 O 0.1004(3) 0.36211(19) 0.34836(14) 0.0202(8) Uani 1 1 d . U . . .
O9 O 0.2785(3) 0.42013(18) 0.32658(12) 0.0144(7) Uani 1 1 d . U . . .
O10 O 0.2491(3) 0.5486(2) 0.27143(13) 0.0203(8) Uani 1 1 d . U . . .
O11 O 0.1226(3) 0.5229(2) 0.20040(14) 0.0242(9) Uani 1 1 d . U . . .
O12 O 0.2909(3) 0.44811(18) 0.21629(12) 0.0157(8) Uani 1 1 d . U . . .
O13 O 0.3017(3) 0.5673(2) 0.18119(13) 0.0211(8) Uani 1 1 d . U . . .
O14 O 0.4453(2) 0.49550(18) 0.29927(12) 0.0140(7) Uani 1 1 d . U . . .
O15 O 0.4878(2) 0.54994(18) 0.37399(12) 0.0136(7) Uani 1 1 d . U . . .
O16 O 0.6104(3) 0.45375(18) 0.34916(13) 0.0167(8) Uani 1 1 d . U . . .
O17 O 0.6207(3) 0.56517(19) 0.30304(13) 0.0168(8) Uani 1 1 d . U . . .
C26 C -0.0134(9) 0.4446(7) 0.1982(4) 0.068(3) Uani 0.776(9) 1 d . U P A 1
H26A H -0.0822 0.4360 0.2090 0.103 Uiso 0.776(9) 1 calc R U P A 1
H26B H 0.0309 0.4079 0.2078 0.103 Uiso 0.776(9) 1 calc R U P A 1
H26C H -0.0139 0.4483 0.1642 0.103 Uiso 0.776(9) 1 calc R U P A 1
C27 C -0.0381(8) 0.5706(8) 0.2098(5) 0.074(4) Uani 0.776(9) 1 d . U P A 1
H27A H -0.0529 0.5728 0.1763 0.111 Uiso 0.776(9) 1 calc R U P A 1
H27B H -0.0019 0.6109 0.2195 0.111 Uiso 0.776(9) 1 calc R U P A 1
H27C H -0.1015 0.5672 0.2269 0.111 Uiso 0.776(9) 1 calc R U P A 1
C28 C 0.0321(6) 0.4998(5) 0.2736(3) 0.033(2) Uani 0.776(9) 1 d . U P A 1
H28A H 0.0795 0.4635 0.2806 0.050 Uiso 0.776(9) 1 calc R U P A 1
H28B H -0.0349 0.4882 0.2853 0.050 Uiso 0.776(9) 1 calc R U P A 1
H28C H 0.0557 0.5408 0.2888 0.050 Uiso 0.776(9) 1 calc R U P A 1
C26A C 0.026(2) 0.4481(18) 0.2408(11) 0.040(6) Uani 0.224(9) 1 d . U P A 2
H26D H 0.0429 0.4142 0.2176 0.059 Uiso 0.224(9) 1 calc R U P A 2
H26E H -0.0406 0.4388 0.2536 0.059 Uiso 0.224(9) 1 calc R U P A 2
H26F H 0.0769 0.4473 0.2660 0.059 Uiso 0.224(9) 1 calc R U P A 2
C27A C -0.0478(19) 0.5147(19) 0.1761(11) 0.037(6) Uani 0.224(9) 1 d . U P A 2
H27D H -0.0469 0.5600 0.1633 0.056 Uiso 0.224(9) 1 calc R U P A 2
H27E H -0.1166 0.5034 0.1855 0.056 Uiso 0.224(9) 1 calc R U P A 2
H27F H -0.0254 0.4832 0.1522 0.056 Uiso 0.224(9) 1 calc R U P A 2
C28A C -0.0013(19) 0.5740(19) 0.2475(12) 0.040(6) Uani 0.224(9) 1 d . U P A 2
H28D H 0.0359 0.6121 0.2349 0.060 Uiso 0.224(9) 1 calc R U P A 2
H28E H 0.0171 0.5678 0.2803 0.060 Uiso 0.224(9) 1 calc R U P A 2
H28F H -0.0740 0.5823 0.2447 0.060 Uiso 0.224(9) 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 O4 1.445(7) . ?
C1 C4 1.506(9) . ?
C1 C3 1.516(8) . ?
C1 C2 1.531(9) . ?
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 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O3 1.444(6) . ?
C5 C8 1.514(10) . ?
C5 C7 1.523(10) . ?
C5 C6 1.524(10) . ?
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 . ?
C9 O2 1.436(7) . ?
C9 C10 1.505(9) . ?
C9 C11 1.520(8) . ?
C9 C12 1.546(8) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O5 1.468(6) . ?
C13 C16 1.515(8) . ?
C13 C15 1.516(8) . ?
C13 C14 1.523(8) . ?
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 O7 1.437(6) . ?
C17 C18 1.502(10) . ?
C17 C20 1.514(9) . ?
C17 C19 1.527(9) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O8 1.448(7) . ?
C21 C22 1.506(8) . ?
C21 C23 1.509(9) . ?
C21 C24 1.511(10) . ?
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 . ?
C25 C26A 1.39(4) . ?
C25 O11 1.424(7) . ?
C25 C27 1.495(14) . ?
C25 C28A 1.54(3) . ?
C25 C26 1.553(14) . ?
C25 C28 1.559(11) . ?
C25 C27A 1.58(3) . ?
C29 O12 1.502(7) . ?
C29 C32 1.508(8) . ?
C29 C31 1.512(8) . ?
C29 C30 1.519(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 . ?
C33 O13 1.449(7) . ?
C33 C36 1.506(9) . ?
C33 C34 1.510(9) . ?
C33 C35 1.521(9) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O16 1.448(6) . ?
C37 C40 1.504(8) . ?
C37 C38 1.511(8) . ?
C37 C39 1.520(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O17 1.453(7) . ?
C41 C42 1.515(8) . ?
C41 C43 1.515(8) . ?
C41 C44 1.522(9) . ?
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 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O15 1.470(6) . ?
C45 C47 1.501(9) . ?
C45 C46 1.512(8) . ?
C45 C48 1.517(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Si1 O1 1.599(4) . ?
Si1 O3 1.620(4) . ?
Si1 O4 1.626(4) . ?
Si1 O2 1.629(4) . ?
Si2 O9 1.585(4) . ?
Si2 O7 1.609(4) . ?
Si2 O8 1.617(4) . ?
Si2 O5 1.675(4) . ?
Si2 Ce1 3.3177(16) . ?
Si3 O10 1.576(4) . ?
Si3 O11 1.620(4) . ?
Si3 O13 1.627(4) . ?
Si3 O12 1.691(4) . ?
Si4 O14 1.592(4) . ?
Si4 O16 1.609(4) . ?
Si4 O17 1.617(4) . ?
Si4 O15 1.672(4) . ?
Si4 Ce1 3.3071(15) . ?
Cl1 Zn1 2.1712(17) . ?
Zn1 O9 1.953(4) . ?
Zn1 O14 1.961(4) . ?
Zn1 O12 2.131(3) . ?
Zn1 Ce1 3.3275(8) . ?
Ce1 O10 2.201(4) . ?
Ce1 O1 2.233(4) . ?
Ce1 O9 2.469(4) . ?
Ce1 O14 2.492(3) . ?
Ce1 O15 2.624(3) . ?
Ce1 O5 2.636(4) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 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
O4 C1 C4 108.1(5) . . ?
O4 C1 C3 105.1(5) . . ?
C4 C1 C3 111.4(5) . . ?
O4 C1 C2 111.6(5) . . ?
C4 C1 C2 110.8(6) . . ?
C3 C1 C2 109.7(6) . . ?
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 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C8 109.3(5) . . ?
O3 C5 C7 105.8(5) . . ?
C8 C5 C7 110.0(6) . . ?
O3 C5 C6 109.9(5) . . ?
C8 C5 C6 111.2(6) . . ?
C7 C5 C6 110.6(6) . . ?
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 . . ?
O2 C9 C10 108.2(5) . . ?
O2 C9 C11 110.3(5) . . ?
C10 C9 C11 109.9(5) . . ?
O2 C9 C12 106.0(5) . . ?
C10 C9 C12 112.2(5) . . ?
C11 C9 C12 110.1(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 C16 105.7(4) . . ?
O5 C13 C15 106.3(4) . . ?
C16 C13 C15 111.3(5) . . ?
O5 C13 C14 110.3(4) . . ?
C16 C13 C14 110.7(5) . . ?
C15 C13 C14 112.3(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 . . ?
O7 C17 C18 107.4(5) . . ?
O7 C17 C20 106.8(5) . . ?
C18 C17 C20 110.9(6) . . ?
O7 C17 C19 110.5(5) . . ?
C18 C17 C19 111.2(6) . . ?
C20 C17 C19 110.0(6) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C22 110.5(5) . . ?
O8 C21 C23 105.4(5) . . ?
C22 C21 C23 110.4(6) . . ?
O8 C21 C24 107.6(5) . . ?
C22 C21 C24 110.8(6) . . ?
C23 C21 C24 111.9(6) . . ?
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 . . ?
C26A C25 O11 108.9(13) . . ?
O11 C25 C27 107.2(7) . . ?
C26A C25 C28A 121(2) . . ?
O11 C25 C28A 106.0(12) . . ?
O11 C25 C26 106.7(7) . . ?
C27 C25 C26 114.9(9) . . ?
O11 C25 C28 112.0(5) . . ?
C27 C25 C28 109.2(8) . . ?
C26 C25 C28 106.9(8) . . ?
C26A C25 C27A 112.8(19) . . ?
O11 C25 C27A 103.1(11) . . ?
C28A C25 C27A 102.8(18) . . ?
O12 C29 C32 106.5(5) . . ?
O12 C29 C31 111.9(5) . . ?
C32 C29 C31 110.5(5) . . ?
O12 C29 C30 106.1(5) . . ?
C32 C29 C30 113.3(5) . . ?
C31 C29 C30 108.5(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 . . ?
O13 C33 C36 109.0(5) . . ?
O13 C33 C34 109.4(5) . . ?
C36 C33 C34 111.7(6) . . ?
O13 C33 C35 105.2(5) . . ?
C36 C33 C35 110.6(6) . . ?
C34 C33 C35 110.6(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O16 C37 C40 108.6(5) . . ?
O16 C37 C38 104.8(4) . . ?
C40 C37 C38 111.6(5) . . ?
O16 C37 C39 110.1(4) . . ?
C40 C37 C39 110.3(5) . . ?
C38 C37 C39 111.3(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 C42 105.1(5) . . ?
O17 C41 C43 111.2(4) . . ?
C42 C41 C43 110.3(5) . . ?
O17 C41 C44 107.9(5) . . ?
C42 C41 C44 111.5(5) . . ?
C43 C41 C44 110.6(5) . . ?
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 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O15 C45 C47 109.3(5) . . ?
O15 C45 C46 106.1(4) . . ?
C47 C45 C46 112.2(5) . . ?
O15 C45 C48 110.5(5) . . ?
C47 C45 C48 109.7(5) . . ?
C46 C45 C48 109.0(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 Si1 O3 114.0(2) . . ?
O1 Si1 O4 105.2(2) . . ?
O3 Si1 O4 106.7(2) . . ?
O1 Si1 O2 114.6(2) . . ?
O3 Si1 O2 105.3(2) . . ?
O4 Si1 O2 111.0(2) . . ?
O9 Si2 O7 117.4(2) . . ?
O9 Si2 O8 115.6(2) . . ?
O7 Si2 O8 105.9(2) . . ?
O9 Si2 O5 97.0(2) . . ?
O7 Si2 O5 112.5(2) . . ?
O8 Si2 O5 108.2(2) . . ?
O9 Si2 Ce1 45.10(14) . . ?
O7 Si2 Ce1 129.43(15) . . ?
O8 Si2 Ce1 124.60(16) . . ?
O5 Si2 Ce1 51.85(13) . . ?
O10 Si3 O11 113.6(2) . . ?
O10 Si3 O13 115.9(2) . . ?
O11 Si3 O13 106.2(2) . . ?
O10 Si3 O12 107.0(2) . . ?
O11 Si3 O12 110.5(2) . . ?
O13 Si3 O12 103.1(2) . . ?
O14 Si4 O16 117.1(2) . . ?
O14 Si4 O17 115.3(2) . . ?
O16 Si4 O17 107.59(19) . . ?
O14 Si4 O15 98.12(18) . . ?
O16 Si4 O15 106.29(19) . . ?
O17 Si4 O15 111.8(2) . . ?
O14 Si4 Ce1 46.42(13) . . ?
O16 Si4 Ce1 126.45(14) . . ?
O17 Si4 Ce1 125.67(14) . . ?
O15 Si4 Ce1 51.75(11) . . ?
O9 Zn1 O14 91.17(15) . . ?
O9 Zn1 O12 104.05(14) . . ?
O14 Zn1 O12 105.72(14) . . ?
O9 Zn1 Cl1 116.34(12) . . ?
O14 Zn1 Cl1 116.52(11) . . ?
O12 Zn1 Cl1 118.97(11) . . ?
O9 Zn1 Ce1 47.45(11) . . ?
O14 Zn1 Ce1 48.16(10) . . ?
O12 Zn1 Ce1 95.21(10) . . ?
Cl1 Zn1 Ce1 145.79(5) . . ?
O10 Ce1 O1 99.90(14) . . ?
O10 Ce1 O9 81.29(13) . . ?
O1 Ce1 O9 148.19(12) . . ?
O10 Ce1 O14 76.41(13) . . ?
O1 Ce1 O14 142.93(12) . . ?
O9 Ce1 O14 68.58(12) . . ?
O10 Ce1 O15 125.55(13) . . ?
O1 Ce1 O15 100.49(12) . . ?
O9 Ce1 O15 104.48(11) . . ?
O14 Ce1 O15 57.57(11) . . ?
O10 Ce1 O5 115.28(13) . . ?
O1 Ce1 O5 95.30(13) . . ?
O9 Ce1 O5 57.02(11) . . ?
O14 Ce1 O5 119.95(12) . . ?
O15 Ce1 O5 112.34(11) . . ?
O10 Ce1 Si4 99.87(10) . . ?
O1 Ce1 Si4 124.33(9) . . ?
O9 Ce1 Si4 86.17(8) . . ?
O14 Ce1 Si4 27.57(8) . . ?
O15 Ce1 Si4 30.02(8) . . ?
O5 Ce1 Si4 121.21(9) . . ?
O10 Ce1 Si2 98.19(11) . . ?
O1 Ce1 Si2 123.83(10) . . ?
O9 Ce1 Si2 27.04(9) . . ?
O14 Ce1 Si2 93.00(9) . . ?
O15 Ce1 Si2 110.70(8) . . ?
O5 Ce1 Si2 29.98(8) . . ?
Si4 Ce1 Si2 103.88(4) . . ?
O10 Ce1 Zn1 65.71(10) . . ?
O1 Ce1 Zn1 165.55(9) . . ?
O9 Ce1 Zn1 35.64(8) . . ?
O14 Ce1 Zn1 35.87(8) . . ?
O15 Ce1 Zn1 87.80(8) . . ?
O5 Ce1 Zn1 92.39(8) . . ?
Si4 Ce1 Zn1 60.30(3) . . ?
Si2 Ce1 Zn1 62.51(3) . . ?
Si1 O1 Ce1 172.8(2) . . ?
C9 O2 Si1 132.2(3) . . ?
C5 O3 Si1 132.8(4) . . ?
C1 O4 Si1 132.1(3) . . ?
C13 O5 Si2 129.8(3) . . ?
C13 O5 Ce1 130.6(3) . . ?
Si2 O5 Ce1 98.17(16) . . ?
C17 O7 Si2 137.2(4) . . ?
C21 O8 Si2 129.5(3) . . ?
Si2 O9 Zn1 154.0(2) . . ?
Si2 O9 Ce1 107.85(18) . . ?
Zn1 O9 Ce1 96.92(14) . . ?
Si3 O10 Ce1 154.5(2) . . ?
C25 O11 Si3 136.3(4) . . ?
C29 O12 Si3 124.6(3) . . ?
C29 O12 Zn1 116.2(3) . . ?
Si3 O12 Zn1 116.53(19) . . ?
C33 O13 Si3 129.6(4) . . ?
Si4 O14 Zn1 139.2(2) . . ?
Si4 O14 Ce1 106.01(18) . . ?
Zn1 O14 Ce1 95.97(13) . . ?
C45 O15 Si4 129.6(3) . . ?
C45 O15 Ce1 132.2(3) . . ?
Si4 O15 Ce1 98.22(15) . . ?
C37 O16 Si4 135.2(4) . . ?
C41 O17 Si4 131.3(3) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

_refine_diff_density_max         0.699
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.146



_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_4a_mo_JF265a_0ma
_database_code_depnum_ccdc_archive 'CCDC 1567501'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-11 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            'C47 H104 Ce O15.50 Si3'
_chemical_formula_weight         1141.69

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           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                   46.814(3)
_cell_length_b                   13.9872(9)
_cell_length_c                   19.1160(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.748(2)
_cell_angle_gamma                90
_cell_volume                     12336.3(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9687
_cell_measurement_theta_min      2.192
_cell_measurement_theta_max      28.66

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_F_000             4880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.217
_exptl_absorpt_coefficient_mu    0.852
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadbas
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(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            149656
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_max         28.816
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16059
_reflns_number_gt                13968
_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          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+21.8212P] 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         16059
_refine_ls_number_parameters     802
_refine_ls_number_restraints     848
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.064
_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
O1_3 O 0.5428(4) 0.1793(12) 0.6134(12) 0.027(2) Uani 0.422(16) 1 d D U P A 2
C1_3 C 0.5315(2) 0.2747(9) 0.6223(6) 0.0302(19) Uani 0.422(16) 1 d D U P A 2
C2_3 C 0.51146(18) 0.2652(6) 0.6765(7) 0.045(2) Uani 0.422(16) 1 d D U P A 2
H2A_3 H 0.5014 0.3260 0.6802 0.068 Uiso 0.422(16) 1 calc R U P A 2
H2B_3 H 0.5228 0.2487 0.7228 0.068 Uiso 0.422(16) 1 calc R U P A 2
H2C_3 H 0.4972 0.2148 0.6615 0.068 Uiso 0.422(16) 1 calc R U P A 2
C3_3 C 0.5559(4) 0.3457(13) 0.6467(10) 0.030(3) Uani 0.422(16) 1 d D U P A 2
H3A_3 H 0.5685 0.3501 0.6109 0.046 Uiso 0.422(16) 1 calc R U P A 2
H3B_3 H 0.5672 0.3239 0.6918 0.046 Uiso 0.422(16) 1 calc R U P A 2
H3C_3 H 0.5475 0.4087 0.6534 0.046 Uiso 0.422(16) 1 calc R U P A 2
C4_3 C 0.5154(3) 0.3015(8) 0.5499(6) 0.053(3) Uani 0.422(16) 1 d D U P A 2
H4A_3 H 0.5290 0.3045 0.5162 0.080 Uiso 0.422(16) 1 calc R U P A 2
H4B_3 H 0.5062 0.3641 0.5524 0.080 Uiso 0.422(16) 1 calc R U P A 2
H4C_3 H 0.5005 0.2534 0.5340 0.080 Uiso 0.422(16) 1 calc R U P A 2
O1_2 O 0.5461(3) 0.1825(9) 0.6061(9) 0.0262(16) Uani 0.578(16) 1 d D U P A 1
C1_2 C 0.53218(18) 0.2741(7) 0.6082(4) 0.0323(14) Uani 0.578(16) 1 d D U P A 1
C2_2 C 0.5513(3) 0.3456(11) 0.6533(8) 0.043(3) Uani 0.578(16) 1 d D U P A 1
H2D_2 H 0.5700 0.3499 0.6369 0.064 Uiso 0.578(16) 1 calc R U P A 1
H2E_2 H 0.5545 0.3249 0.7030 0.064 Uiso 0.578(16) 1 calc R U P A 1
H2F_2 H 0.5419 0.4085 0.6493 0.064 Uiso 0.578(16) 1 calc R U P A 1
C3_2 C 0.52580(19) 0.3085(5) 0.5311(4) 0.0449(16) Uani 0.578(16) 1 d D U P A 1
H3D_2 H 0.5441 0.3201 0.5140 0.067 Uiso 0.578(16) 1 calc R U P A 1
H3E_2 H 0.5146 0.3679 0.5283 0.067 Uiso 0.578(16) 1 calc R U P A 1
H3F_2 H 0.5147 0.2595 0.5015 0.067 Uiso 0.578(16) 1 calc R U P A 1
C4_2 C 0.50431(18) 0.2593(6) 0.6371(7) 0.064(2) Uani 0.578(16) 1 d D U P A 1
H4D_2 H 0.4947 0.3211 0.6403 0.096 Uiso 0.578(16) 1 calc R U P A 1
H4E_2 H 0.5087 0.2305 0.6844 0.096 Uiso 0.578(16) 1 calc R U P A 1
H4F_2 H 0.4915 0.2169 0.6053 0.096 Uiso 0.578(16) 1 calc R U P A 1
O101_1 O 0.4976(4) 0.7066(5) 0.7634(5) 0.113(3) Uani 0.5 1 d D U P B -1
C101_1 C 0.4973(4) 0.6258(9) 0.8062(7) 0.123(5) Uani 0.5 1 d D U P B -1
H10A_1 H 0.4778 0.6167 0.8187 0.147 Uiso 0.5 1 calc R U P B -1
H10B_1 H 0.5115 0.6331 0.8506 0.147 Uiso 0.5 1 calc R U P B -1
C102_1 C 0.5052(3) 0.5415(5) 0.7643(5) 0.075(3) Uani 0.5 1 d D U P B -1
H10C_1 H 0.5250 0.5187 0.7831 0.090 Uiso 0.5 1 calc R U P B -1
H10D_1 H 0.4914 0.4881 0.7654 0.090 Uiso 0.5 1 calc R U P B -1
C103_1 C 0.5033(2) 0.5805(5) 0.6912(5) 0.076(2) Uani 0.5 1 d D U P B -1
H10E_1 H 0.5212 0.5634 0.6728 0.092 Uiso 0.5 1 calc R U P B -1
H10F_1 H 0.4868 0.5501 0.6599 0.092 Uiso 0.5 1 calc R U P B -1
C104_1 C 0.4997(3) 0.6827(6) 0.6880(5) 0.088(3) Uani 0.5 1 d D U P B -1
H10G_1 H 0.4818 0.7010 0.6553 0.106 Uiso 0.5 1 calc R U P B -1
H10H_1 H 0.5166 0.7145 0.6730 0.106 Uiso 0.5 1 calc R U P B -1
C5 C 0.58887(5) 0.14194(16) 0.80520(11) 0.0267(4) Uani 1 1 d . U . . .
C6 C 0.57053(6) 0.12438(19) 0.86278(13) 0.0387(5) Uani 1 1 d . U . . .
H6A H 0.5571 0.1780 0.8639 0.058 Uiso 1 1 calc R U . . .
H6B H 0.5832 0.1188 0.9090 0.058 Uiso 1 1 calc R U . . .
H6C H 0.5595 0.0651 0.8524 0.058 Uiso 1 1 calc R U . . .
C7 C 0.61033(5) 0.06097(18) 0.80259(13) 0.0380(5) Uani 1 1 d . U . . .
H7A H 0.5998 0.0006 0.7931 0.057 Uiso 1 1 calc R U . . .
H7B H 0.6234 0.0568 0.8482 0.057 Uiso 1 1 calc R U . . .
H7C H 0.6216 0.0734 0.7648 0.057 Uiso 1 1 calc R U . . .
C8 C 0.60453(5) 0.23710(18) 0.81731(13) 0.0358(5) Uani 1 1 d . U . . .
H8A H 0.6159 0.2481 0.7794 0.054 Uiso 1 1 calc R U . . .
H8B H 0.6175 0.2360 0.8633 0.054 Uiso 1 1 calc R U . . .
H8C H 0.5903 0.2886 0.8170 0.054 Uiso 1 1 calc R U . . .
C9 C 0.54717(5) -0.05216(17) 0.63229(15) 0.0389(6) Uani 1 1 d . U . . .
C13 C 0.69584(5) -0.05288(16) 0.77066(13) 0.0355(5) Uani 1 1 d . U . . .
C17 C 0.74353(4) 0.13225(15) 0.62831(12) 0.0272(4) Uani 1 1 d . U . . .
C18 C 0.73553(5) 0.23429(16) 0.60531(14) 0.0358(5) Uani 1 1 d . U . . .
H18A H 0.7510 0.2619 0.5828 0.054 Uiso 1 1 calc R U . . .
H18B H 0.7332 0.2725 0.6469 0.054 Uiso 1 1 calc R U . . .
H18C H 0.7173 0.2342 0.5714 0.054 Uiso 1 1 calc R U . . .
C19 C 0.74798(5) 0.07136(19) 0.56487(14) 0.0393(6) Uani 1 1 d . U . . .
H19A H 0.7305 0.0740 0.5285 0.059 Uiso 1 1 calc R U . . .
H19B H 0.7517 0.0050 0.5802 0.059 Uiso 1 1 calc R U . . .
H19C H 0.7645 0.0959 0.5452 0.059 Uiso 1 1 calc R U . . .
C20 C 0.77060(5) 0.12947(18) 0.68532(14) 0.0375(5) Uani 1 1 d . U . . .
H20A H 0.7753 0.0630 0.6988 0.056 Uiso 1 1 calc R U . . .
H20B H 0.7671 0.1654 0.7270 0.056 Uiso 1 1 calc R U . . .
H20C H 0.7869 0.1583 0.6667 0.056 Uiso 1 1 calc R U . . .
C21 C 0.71238(4) 0.25063(16) 0.82463(11) 0.0264(4) Uani 1 1 d . U . . .
C22 C 0.68403(6) 0.2240(2) 0.84794(15) 0.0479(7) Uani 1 1 d . U . . .
H22A H 0.6684 0.2251 0.8068 0.072 Uiso 1 1 calc R U . . .
H22B H 0.6798 0.2700 0.8834 0.072 Uiso 1 1 calc R U . . .
H22C H 0.6856 0.1597 0.8686 0.072 Uiso 1 1 calc R U . . .
C23 C 0.73748(6) 0.2474(2) 0.88638(13) 0.0417(6) Uani 1 1 d . U . . .
H23A H 0.7556 0.2605 0.8691 0.062 Uiso 1 1 calc R U . . .
H23B H 0.7385 0.1839 0.9083 0.062 Uiso 1 1 calc R U . . .
H23C H 0.7345 0.2958 0.9216 0.062 Uiso 1 1 calc R U . . .
C24 C 0.71013(6) 0.34861(18) 0.79071(15) 0.0454(6) Uani 1 1 d . U . . .
H24A H 0.7286 0.3649 0.7759 0.068 Uiso 1 1 calc R U . . .
H24B H 0.7057 0.3960 0.8251 0.068 Uiso 1 1 calc R U . . .
H24C H 0.6947 0.3484 0.7492 0.068 Uiso 1 1 calc R U . . .
C25 C 0.57706(4) 0.58125(14) 0.50721(11) 0.0241(4) Uani 1 1 d . U . . .
C26 C 0.55284(5) 0.58494(19) 0.55139(14) 0.0384(6) Uani 1 1 d . U . . .
H26A H 0.5402 0.6398 0.5365 0.058 Uiso 1 1 calc R U . . .
H26B H 0.5613 0.5915 0.6017 0.058 Uiso 1 1 calc R U . . .
H26C H 0.5415 0.5259 0.5444 0.058 Uiso 1 1 calc R U . . .
C27 C 0.56488(6) 0.56397(18) 0.42954(13) 0.0431(6) Uani 1 1 d . U . . .
H27A H 0.5518 0.6164 0.4115 0.065 Uiso 1 1 calc R U . . .
H27B H 0.5542 0.5035 0.4246 0.065 Uiso 1 1 calc R U . . .
H27C H 0.5808 0.5609 0.4023 0.065 Uiso 1 1 calc R U . . .
C28 C 0.59414(5) 0.67425(15) 0.51568(12) 0.0298(4) Uani 1 1 d . U . . .
H28A H 0.6103 0.6702 0.4892 0.045 Uiso 1 1 calc R U . . .
H28B H 0.6017 0.6851 0.5660 0.045 Uiso 1 1 calc R U . . .
H28C H 0.5814 0.7274 0.4973 0.045 Uiso 1 1 calc R U . . .
C29 C 0.62124(5) 0.55638(15) 0.73550(10) 0.0264(4) Uani 1 1 d . U . . .
C30 C 0.59815(6) 0.5417(2) 0.78157(14) 0.0472(7) Uani 1 1 d . U . . .
H30A H 0.5811 0.5805 0.7632 0.071 Uiso 1 1 calc R U . . .
H30B H 0.6058 0.5610 0.8304 0.071 Uiso 1 1 calc R U . . .
H30C H 0.5927 0.4740 0.7808 0.071 Uiso 1 1 calc R U . . .
C31 C 0.64733(6) 0.4939(2) 0.76172(12) 0.0416(6) Uani 1 1 d . U . . .
H31A H 0.6413 0.4267 0.7611 0.062 Uiso 1 1 calc R U . . .
H31B H 0.6558 0.5124 0.8103 0.062 Uiso 1 1 calc R U . . .
H31C H 0.6618 0.5020 0.7307 0.062 Uiso 1 1 calc R U . . .
C32 C 0.62992(6) 0.66073(17) 0.73398(13) 0.0409(6) Uani 1 1 d . U . . .
H32A H 0.6442 0.6686 0.7023 0.061 Uiso 1 1 calc R U . . .
H32B H 0.6384 0.6814 0.7820 0.061 Uiso 1 1 calc R U . . .
H32C H 0.6128 0.6996 0.7166 0.061 Uiso 1 1 calc R U . . .
C33 C 0.67260(4) 0.54516(14) 0.55358(11) 0.0219(4) Uani 1 1 d . U . . .
C34 C 0.69505(5) 0.47665(18) 0.59240(13) 0.0336(5) Uani 1 1 d . U . . .
H34A H 0.6865 0.4127 0.5931 0.050 Uiso 1 1 calc R U . . .
H34B H 0.7013 0.4990 0.6412 0.050 Uiso 1 1 calc R U . . .
H34C H 0.7118 0.4741 0.5679 0.050 Uiso 1 1 calc R U . . .
C35 C 0.68501(5) 0.64552(17) 0.55116(14) 0.0359(5) Uani 1 1 d . U . . .
H35A H 0.7017 0.6439 0.5264 0.054 Uiso 1 1 calc R U . . .
H35B H 0.6912 0.6690 0.5997 0.054 Uiso 1 1 calc R U . . .
H35C H 0.6701 0.6882 0.5259 0.054 Uiso 1 1 calc R U . . .
C36 C 0.66137(5) 0.50991(17) 0.47851(11) 0.0308(5) Uani 1 1 d . U . . .
H36A H 0.6468 0.5547 0.4547 0.046 Uiso 1 1 calc R U . . .
H36B H 0.6526 0.4466 0.4807 0.046 Uiso 1 1 calc R U . . .
H36C H 0.6775 0.5058 0.4520 0.046 Uiso 1 1 calc R U . . .
C37 C 0.67396(8) 0.2580(2) 0.44893(15) 0.0539(8) Uani 1 1 d . U . . .
H37A H 0.6866 0.2027 0.4465 0.081 Uiso 1 1 calc R U . . .
H37B H 0.6856 0.3166 0.4536 0.081 Uiso 1 1 calc R U . . .
H37C H 0.6595 0.2612 0.4055 0.081 Uiso 1 1 calc R U . . .
C42 C 0.66149(6) 0.02709(17) 0.50748(14) 0.0394(6) Uani 1 1 d . U . . .
H42A H 0.6784 0.0708 0.5143 0.047 Uiso 0.71(5) 1 calc R U P C 1
H42B H 0.6525 0.0277 0.4567 0.047 Uiso 0.71(5) 1 calc R U P C 1
H42C H 0.6809 0.0544 0.5254 0.047 Uiso 0.29(5) 1 calc R U P C 2
H42D H 0.6553 0.0475 0.4576 0.047 Uiso 0.29(5) 1 calc R U P C 2
C44 C 0.64046(6) -0.11176(16) 0.54947(15) 0.0426(6) Uani 1 1 d . U . . .
H44A H 0.6261 -0.1236 0.5060 0.051 Uiso 0.71(5) 1 calc R U P C 1
H44B H 0.6428 -0.1702 0.5791 0.051 Uiso 0.71(5) 1 calc R U P C 1
H44C H 0.6476 -0.1645 0.5824 0.051 Uiso 0.29(5) 1 calc R U P C 2
H44D H 0.6234 -0.1347 0.5157 0.051 Uiso 0.29(5) 1 calc R U P C 2
C45 C 0.63245(5) -0.02606(14) 0.59015(12) 0.0287(4) Uani 1 1 d . U . . .
H45A H 0.6114 -0.0253 0.5914 0.034 Uiso 1 1 calc R U . . .
H45B H 0.6432 -0.0265 0.6395 0.034 Uiso 1 1 calc R U . . .
O1 O 0.60298(3) 0.16644(9) 0.64096(7) 0.0200(3) Uani 1 1 d . U . . .
O3 O 0.56853(3) 0.14795(10) 0.73996(7) 0.0238(3) Uani 1 1 d . U . . .
O4 O 0.57023(3) 0.01712(10) 0.63759(8) 0.0270(3) Uani 1 1 d . U . . .
O5 O 0.67277(3) 0.19388(9) 0.67058(7) 0.0193(3) Uani 1 1 d . U . . .
O6 O 0.68359(3) 0.03295(10) 0.73641(7) 0.0231(3) Uani 1 1 d . U . . .
O7 O 0.71994(3) 0.08787(10) 0.65590(7) 0.0229(3) Uani 1 1 d . U . . .
O8 O 0.71952(3) 0.18299(10) 0.77339(7) 0.0236(3) Uani 1 1 d . U . . .
O9 O 0.62863(3) 0.37565(9) 0.60375(7) 0.0182(3) Uani 1 1 d . U . . .
O10 O 0.59554(3) 0.50015(9) 0.52914(7) 0.0192(3) Uani 1 1 d . U . . .
O11 O 0.60777(3) 0.52907(10) 0.66519(7) 0.0212(3) Uani 1 1 d . U . . .
O12 O 0.64922(3) 0.55427(9) 0.59313(7) 0.0192(3) Uani 1 1 d . U . . .
O13 O 0.66002(3) 0.24871(10) 0.50755(7) 0.0260(3) Uani 1 1 d . U . . .
O14 O 0.59604(3) 0.21643(10) 0.48519(8) 0.0284(3) Uani 1 1 d . U . . .
O15 O 0.64072(3) 0.05630(9) 0.55122(7) 0.0237(3) Uani 1 1 d . U . . .
Si1 Si 0.57235(2) 0.13026(4) 0.65788(3) 0.01966(10) Uani 1 1 d . U . . .
Si2 Si 0.69871(2) 0.12755(4) 0.70889(3) 0.01761(10) Uani 1 1 d . U . . .
Si3 Si 0.62105(2) 0.48753(3) 0.59802(3) 0.01474(9) Uani 1 1 d . U . . .
Ce1 Ce 0.63654(2) 0.22693(2) 0.59017(2) 0.01431(3) Uani 1 1 d . U . . .
C14 C 0.70353(8) -0.1193(2) 0.7107(2) 0.0404(9) Uani 0.739(5) 1 d . U P D 1
H14A H 0.6858 -0.1361 0.6780 0.061 Uiso 0.739(5) 1 calc R U P D 1
H14B H 0.7128 -0.1778 0.7319 0.061 Uiso 0.739(5) 1 calc R U P D 1
H14C H 0.7168 -0.0859 0.6847 0.061 Uiso 0.739(5) 1 calc R U P D 1
C12 C 0.5366(3) -0.0660(11) 0.5515(6) 0.066(3) Uani 0.578(16) 1 d . U P A 1
H12A H 0.5289 -0.0055 0.5304 0.099 Uiso 0.578(16) 1 calc R U P A 1
H12B H 0.5214 -0.1148 0.5440 0.099 Uiso 0.578(16) 1 calc R U P A 1
H12C H 0.5529 -0.0865 0.5290 0.099 Uiso 0.578(16) 1 calc R U P A 1
C11 C 0.5640(3) -0.1463(10) 0.6610(9) 0.046(2) Uani 0.578(16) 1 d . U P A 1
H11A H 0.5506 -0.2007 0.6548 0.069 Uiso 0.578(16) 1 calc R U P A 1
H11B H 0.5720 -0.1385 0.7115 0.069 Uiso 0.578(16) 1 calc R U P A 1
H11C H 0.5799 -0.1578 0.6345 0.069 Uiso 0.578(16) 1 calc R U P A 1
C10 C 0.5270(2) -0.0300(9) 0.6887(5) 0.0408(17) Uani 0.578(16) 1 d . U P A 1
H10A H 0.5187 0.0342 0.6803 0.061 Uiso 0.578(16) 1 calc R U P A 1
H10B H 0.5385 -0.0332 0.7366 0.061 Uiso 0.578(16) 1 calc R U P A 1
H10C H 0.5113 -0.0772 0.6843 0.061 Uiso 0.578(16) 1 calc R U P A 1
C15 C 0.67144(12) -0.1003(3) 0.8002(3) 0.0626(14) Uani 0.739(5) 1 d . U P D 1
H15A H 0.6545 -0.1067 0.7625 0.094 Uiso 0.739(5) 1 calc R U P D 1
H15B H 0.6663 -0.0612 0.8388 0.094 Uiso 0.739(5) 1 calc R U P D 1
H15C H 0.6777 -0.1638 0.8185 0.094 Uiso 0.739(5) 1 calc R U P D 1
C16 C 0.72272(13) -0.0334(3) 0.8224(3) 0.0775(19) Uani 0.739(5) 1 d . U P D 1
H16A H 0.7370 -0.0022 0.7979 0.116 Uiso 0.739(5) 1 calc R U P D 1
H16B H 0.7307 -0.0937 0.8432 0.116 Uiso 0.739(5) 1 calc R U P D 1
H16C H 0.7182 0.0086 0.8600 0.116 Uiso 0.739(5) 1 calc R U P D 1
C38 C 0.5798(3) 0.1307(11) 0.4609(8) 0.031(2) Uani 0.612(14) 1 d . U P E 1
H38A H 0.5696 0.1057 0.4984 0.038 Uiso 0.612(14) 1 calc R U P E 1
H38B H 0.5929 0.0804 0.4482 0.038 Uiso 0.612(14) 1 calc R U P E 1
C39 C 0.5590(4) 0.1604(13) 0.3984(7) 0.0488(15) Uani 0.612(14) 1 d . U P E 1
H39A H 0.5424 0.1957 0.4117 0.059 Uiso 0.612(14) 1 calc R U P E 1
H39B H 0.5518 0.1055 0.3678 0.059 Uiso 0.612(14) 1 calc R U P E 1
C40 C 0.57967(19) 0.2286(5) 0.3620(3) 0.0482(18) Uani 0.612(14) 1 d . U P E 1
H40A H 0.5943 0.1923 0.3413 0.058 Uiso 0.612(14) 1 calc R U P E 1
H40B H 0.5687 0.2711 0.3257 0.058 Uiso 0.612(14) 1 calc R U P E 1
C41 C 0.5932(4) 0.2839(13) 0.4311(7) 0.041(3) Uani 0.612(14) 1 d . U P E 1
H41A H 0.6123 0.3108 0.4264 0.050 Uiso 0.612(14) 1 calc R U P E 1
H41B H 0.5803 0.3367 0.4408 0.050 Uiso 0.612(14) 1 calc R U P E 1
C43 C 0.6710(3) -0.0749(6) 0.5312(9) 0.045(2) Uani 0.60(3) 1 d . U P F 1
H43A H 0.6865 -0.0751 0.5734 0.054 Uiso 0.60(3) 1 calc R U P F 1
H43B H 0.6772 -0.1124 0.4925 0.054 Uiso 0.60(3) 1 calc R U P F 1
C14A C 0.7239(2) -0.0823(7) 0.7543(6) 0.045(3) Uani 0.261(5) 1 d . U P D 2
H14D H 0.7218 -0.0997 0.7040 0.068 Uiso 0.261(5) 1 calc R U P D 2
H14E H 0.7311 -0.1375 0.7836 0.068 Uiso 0.261(5) 1 calc R U P D 2
H14F H 0.7377 -0.0293 0.7642 0.068 Uiso 0.261(5) 1 calc R U P D 2
C12A C 0.5289(4) -0.0433(13) 0.5607(8) 0.058(3) Uani 0.422(16) 1 d . U P A 2
H12D H 0.5221 0.0228 0.5534 0.086 Uiso 0.422(16) 1 calc R U P A 2
H12E H 0.5122 -0.0864 0.5575 0.086 Uiso 0.422(16) 1 calc R U P A 2
H12F H 0.5404 -0.0604 0.5243 0.086 Uiso 0.422(16) 1 calc R U P A 2
C11A C 0.5581(5) -0.1467(14) 0.6447(12) 0.049(3) Uani 0.422(16) 1 d . U P A 2
H11D H 0.5419 -0.1918 0.6409 0.074 Uiso 0.422(16) 1 calc R U P A 2
H11E H 0.5697 -0.1505 0.6924 0.074 Uiso 0.422(16) 1 calc R U P A 2
H11F H 0.5703 -0.1628 0.6095 0.074 Uiso 0.422(16) 1 calc R U P A 2
C10A C 0.5228(3) -0.0234(13) 0.6630(9) 0.053(3) Uani 0.422(16) 1 d . U P A 2
H10D H 0.5145 0.0351 0.6397 0.080 Uiso 0.422(16) 1 calc R U P A 2
H10E H 0.5290 -0.0113 0.7138 0.080 Uiso 0.422(16) 1 calc R U P A 2
H10F H 0.5082 -0.0743 0.6565 0.080 Uiso 0.422(16) 1 calc R U P A 2
C15A C 0.6731(3) -0.1271(8) 0.7645(8) 0.044(3) Uani 0.261(5) 1 d . U P D 2
H15D H 0.6691 -0.1508 0.7155 0.066 Uiso 0.261(5) 1 calc R U P D 2
H15E H 0.6554 -0.0997 0.7771 0.066 Uiso 0.261(5) 1 calc R U P D 2
H15F H 0.6798 -0.1801 0.7967 0.066 Uiso 0.261(5) 1 calc R U P D 2
C16A C 0.7022(3) -0.0226(6) 0.8550(5) 0.040(2) Uani 0.261(5) 1 d . U P D 2
H16D H 0.7145 0.0345 0.8612 0.060 Uiso 0.261(5) 1 calc R U P D 2
H16E H 0.7121 -0.0753 0.8831 0.060 Uiso 0.261(5) 1 calc R U P D 2
H16F H 0.6838 -0.0089 0.8710 0.060 Uiso 0.261(5) 1 calc R U P D 2
C38A C 0.5751(5) 0.1386(19) 0.4669(14) 0.032(4) Uani 0.388(14) 1 d . U P E 2
H38C H 0.5606 0.1382 0.4991 0.039 Uiso 0.388(14) 1 calc R U P E 2
H38D H 0.5850 0.0758 0.4696 0.039 Uiso 0.388(14) 1 calc R U P E 2
C39A C 0.5603(6) 0.162(2) 0.3881(12) 0.0488(15) Uani 0.388(14) 1 d . U P E 2
H39C H 0.5689 0.1230 0.3537 0.059 Uiso 0.388(14) 1 calc R U P E 2
H39D H 0.5392 0.1502 0.3812 0.059 Uiso 0.388(14) 1 calc R U P E 2
C40A C 0.5662(3) 0.2605(7) 0.3799(6) 0.050(3) Uani 0.388(14) 1 d . U P E 2
H40C H 0.5505 0.2993 0.3945 0.060 Uiso 0.388(14) 1 calc R U P E 2
H40D H 0.5668 0.2744 0.3294 0.060 Uiso 0.388(14) 1 calc R U P E 2
C41A C 0.5937(5) 0.286(2) 0.4229(12) 0.031(3) Uani 0.388(14) 1 d . U P E 2
H41C H 0.5937 0.3532 0.4393 0.037 Uiso 0.388(14) 1 calc R U P E 2
H41D H 0.6099 0.2771 0.3962 0.037 Uiso 0.388(14) 1 calc R U P E 2
C43A C 0.6620(4) -0.0814(10) 0.5134(7) 0.035(2) Uani 0.40(3) 1 d . U P F 2
H43C H 0.6590 -0.1101 0.4654 0.042 Uiso 0.40(3) 1 calc R U P F 2
H43D H 0.6811 -0.1026 0.5390 0.042 Uiso 0.40(3) 1 calc R U P F 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
O1_3 C1_3 1.455(12) . ?
O1_3 Si1 1.647(17) . ?
C1_3 C4_3 1.508(10) . ?
C1_3 C2_3 1.519(10) . ?
C1_3 C3_3 1.522(10) . ?
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 1.441(9) . ?
O1_2 Si1 1.616(13) . ?
C1_2 C2_2 1.512(9) . ?
C1_2 C4_2 1.515(8) . ?
C1_2 C3_2 1.532(8) . ?
C2_2 H2D_2 0.9800 . ?
C2_2 H2E_2 0.9800 . ?
C2_2 H2F_2 0.9800 . ?
C3_2 H3D_2 0.9800 . ?
C3_2 H3E_2 0.9800 . ?
C3_2 H3F_2 0.9800 . ?
C4_2 H4D_2 0.9800 . ?
C4_2 H4E_2 0.9800 . ?
C4_2 H4F_2 0.9800 . ?
O101_1 C101_1 1.398(11) . ?
O101_1 C104_1 1.498(11) . ?
C101_1 C102_1 1.506(10) . ?
C101_1 H10A_1 0.9900 . ?
C101_1 H10B_1 0.9900 . ?
C102_1 C103_1 1.490(10) . ?
C102_1 H10C_1 0.9900 . ?
C102_1 H10D_1 0.9900 . ?
C103_1 C104_1 1.440(9) . ?
C103_1 H10E_1 0.9900 . ?
C103_1 H10F_1 0.9900 . ?
C104_1 H10G_1 0.9900 . ?
C104_1 H10H_1 0.9900 . ?
C5 O3 1.438(2) . ?
C5 C8 1.518(3) . ?
C5 C7 1.520(3) . ?
C5 C6 1.526(3) . ?
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 . ?
C9 C11A 1.424(19) . ?
C9 C10A 1.426(14) . ?
C9 O4 1.441(3) . ?
C9 C12A 1.490(15) . ?
C9 C12 1.552(11) . ?
C9 C10 1.579(9) . ?
C9 C11 1.584(13) . ?
C13 O6 1.439(2) . ?
C13 C14A 1.461(10) . ?
C13 C15A 1.476(11) . ?
C13 C16 1.488(5) . ?
C13 C15 1.511(5) . ?
C13 C14 1.564(4) . ?
C13 C16A 1.644(10) . ?
C17 O7 1.442(2) . ?
C17 C18 1.521(3) . ?
C17 C19 1.525(3) . ?
C17 C20 1.526(3) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O8 1.441(2) . ?
C21 C24 1.512(3) . ?
C21 C22 1.516(3) . ?
C21 C23 1.519(3) . ?
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 . ?
C25 O10 1.445(2) . ?
C25 C27 1.517(3) . ?
C25 C28 1.521(3) . ?
C25 C26 1.525(3) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O11 1.436(2) . ?
C29 C32 1.517(3) . ?
C29 C31 1.517(3) . ?
C29 C30 1.519(3) . ?
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 . ?
C33 O12 1.438(2) . ?
C33 C34 1.519(3) . ?
C33 C35 1.523(3) . ?
C33 C36 1.524(3) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O13 1.395(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C42 O15 1.445(3) . ?
C42 C43A 1.521(13) . ?
C42 C43 1.540(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C44 C43A 1.382(17) . ?
C44 C45 1.510(3) . ?
C44 C43 1.610(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C45 O15 1.459(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O1 Si1 1.6043(14) . ?
O1 Ce1 2.1546(13) . ?
O3 Si1 1.6279(15) . ?
O4 Si1 1.6284(15) . ?
O5 Si2 1.6030(13) . ?
O5 Ce1 2.1380(13) . ?
O6 Si2 1.6293(14) . ?
O7 Si2 1.6318(14) . ?
O8 Si2 1.6322(14) . ?
O9 Si3 1.6043(13) . ?
O9 Ce1 2.1363(13) . ?
O10 Si3 1.6304(13) . ?
O11 Si3 1.6258(14) . ?
O12 Si3 1.6314(14) . ?
O13 Ce1 2.0937(14) . ?
O14 C41 1.389(16) . ?
O14 C38 1.453(16) . ?
O14 C38A 1.47(3) . ?
O14 C41A 1.53(2) . ?
O14 Ce1 2.5209(14) . ?
O15 Ce1 2.5176(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 . ?
C38 C39 1.47(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.600(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.570(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C38A C39A 1.58(4) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.42(3) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.45(3) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 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
C1_3 O1_3 Si1 127.6(15) . . ?
O1_3 C1_3 C4_3 104.8(10) . . ?
O1_3 C1_3 C2_3 106.1(10) . . ?
C4_3 C1_3 C2_3 112.1(8) . . ?
O1_3 C1_3 C3_3 111.6(12) . . ?
C4_3 C1_3 C3_3 110.6(11) . . ?
C2_3 C1_3 C3_3 111.4(10) . . ?
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 Si1 133.2(11) . . ?
O1_2 C1_2 C2_2 112.2(9) . . ?
O1_2 C1_2 C4_2 108.1(8) . . ?
C2_2 C1_2 C4_2 110.3(8) . . ?
O1_2 C1_2 C3_2 105.5(8) . . ?
C2_2 C1_2 C3_2 109.9(9) . . ?
C4_2 C1_2 C3_2 110.8(6) . . ?
C1_2 C2_2 H2D_2 109.5 . . ?
C1_2 C2_2 H2E_2 109.5 . . ?
H2D_2 C2_2 H2E_2 109.5 . . ?
C1_2 C2_2 H2F_2 109.5 . . ?
H2D_2 C2_2 H2F_2 109.5 . . ?
H2E_2 C2_2 H2F_2 109.5 . . ?
C1_2 C3_2 H3D_2 109.5 . . ?
C1_2 C3_2 H3E_2 109.5 . . ?
H3D_2 C3_2 H3E_2 109.5 . . ?
C1_2 C3_2 H3F_2 109.5 . . ?
H3D_2 C3_2 H3F_2 109.5 . . ?
H3E_2 C3_2 H3F_2 109.5 . . ?
C1_2 C4_2 H4D_2 109.5 . . ?
C1_2 C4_2 H4E_2 109.5 . . ?
H4D_2 C4_2 H4E_2 109.5 . . ?
C1_2 C4_2 H4F_2 109.5 . . ?
H4D_2 C4_2 H4F_2 109.5 . . ?
H4E_2 C4_2 H4F_2 109.5 . . ?
C101_1 O101_1 C104_1 113.1(8) . . ?
O101_1 C101_1 C102_1 107.0(7) . . ?
O101_1 C101_1 H10A_1 110.3 . . ?
C102_1 C101_1 H10A_1 110.3 . . ?
O101_1 C101_1 H10B_1 110.3 . . ?
C102_1 C101_1 H10B_1 110.3 . . ?
H10A_1 C101_1 H10B_1 108.6 . . ?
C103_1 C102_1 C101_1 103.5(7) . . ?
C103_1 C102_1 H10C_1 111.1 . . ?
C101_1 C102_1 H10C_1 111.1 . . ?
C103_1 C102_1 H10D_1 111.1 . . ?
C101_1 C102_1 H10D_1 111.1 . . ?
H10C_1 C102_1 H10D_1 109.0 . . ?
C104_1 C103_1 C102_1 112.9(7) . . ?
C104_1 C103_1 H10E_1 109.0 . . ?
C102_1 C103_1 H10E_1 109.0 . . ?
C104_1 C103_1 H10F_1 109.0 . . ?
C102_1 C103_1 H10F_1 109.0 . . ?
H10E_1 C103_1 H10F_1 107.8 . . ?
C103_1 C104_1 O101_1 102.0(7) . . ?
C103_1 C104_1 H10G_1 111.4 . . ?
O101_1 C104_1 H10G_1 111.4 . . ?
C103_1 C104_1 H10H_1 111.4 . . ?
O101_1 C104_1 H10H_1 111.4 . . ?
H10G_1 C104_1 H10H_1 109.2 . . ?
O3 C5 C8 108.22(18) . . ?
O3 C5 C7 111.05(17) . . ?
C8 C5 C7 110.69(19) . . ?
O3 C5 C6 105.33(17) . . ?
C8 C5 C6 110.32(19) . . ?
C7 C5 C6 111.1(2) . . ?
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 . . ?
C11A C9 C10A 118.9(13) . . ?
C11A C9 O4 111.6(9) . . ?
C10A C9 O4 115.0(7) . . ?
C11A C9 C12A 111.4(10) . . ?
C10A C9 C12A 88.8(11) . . ?
O4 C9 C12A 108.3(7) . . ?
O4 C9 C12 105.2(6) . . ?
O4 C9 C10 110.3(4) . . ?
C12 C9 C10 125.3(7) . . ?
O4 C9 C11 102.2(6) . . ?
C12 C9 C11 107.3(8) . . ?
C10 C9 C11 104.2(8) . . ?
O6 C13 C14A 116.2(4) . . ?
O6 C13 C15A 108.9(5) . . ?
C14A C13 C15A 116.5(7) . . ?
O6 C13 C16 112.1(2) . . ?
O6 C13 C15 105.6(2) . . ?
C16 C13 C15 116.1(4) . . ?
O6 C13 C14 106.6(2) . . ?
C16 C13 C14 108.8(3) . . ?
C15 C13 C14 107.2(3) . . ?
O6 C13 C16A 102.9(3) . . ?
C14A C13 C16A 105.2(7) . . ?
C15A C13 C16A 105.6(7) . . ?
O7 C17 C18 110.08(17) . . ?
O7 C17 C19 105.47(17) . . ?
C18 C17 C19 110.7(2) . . ?
O7 C17 C20 108.83(18) . . ?
C18 C17 C20 111.36(19) . . ?
C19 C17 C20 110.18(19) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C24 108.11(19) . . ?
O8 C21 C22 110.70(18) . . ?
C24 C21 C22 110.4(2) . . ?
O8 C21 C23 105.73(17) . . ?
C24 C21 C23 110.4(2) . . ?
C22 C21 C23 111.4(2) . . ?
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 . . ?
O10 C25 C27 105.43(17) . . ?
O10 C25 C28 111.24(16) . . ?
C27 C25 C28 110.13(19) . . ?
O10 C25 C26 109.30(16) . . ?
C27 C25 C26 110.9(2) . . ?
C28 C25 C26 109.81(19) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C29 C32 108.34(17) . . ?
O11 C29 C31 110.93(17) . . ?
C32 C29 C31 111.0(2) . . ?
O11 C29 C30 105.30(18) . . ?
C32 C29 C30 111.1(2) . . ?
C31 C29 C30 110.0(2) . . ?
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 . . ?
O12 C33 C34 108.92(16) . . ?
O12 C33 C35 105.23(16) . . ?
C34 C33 C35 111.12(18) . . ?
O12 C33 C36 110.59(16) . . ?
C34 C33 C36 110.83(18) . . ?
C35 C33 C36 110.01(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 H37A 109.5 . . ?
O13 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O13 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 C42 C43A 104.0(6) . . ?
O15 C42 C43 106.2(4) . . ?
O15 C42 H42A 110.5 . . ?
C43 C42 H42A 110.5 . . ?
O15 C42 H42B 110.5 . . ?
C43 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
O15 C42 H42C 110.9 . . ?
C43A C42 H42C 110.9 . . ?
O15 C42 H42D 110.9 . . ?
C43A C42 H42D 110.9 . . ?
H42C C42 H42D 109.0 . . ?
C43A C44 C45 106.2(6) . . ?
C45 C44 C43 99.4(4) . . ?
C45 C44 H44A 111.9 . . ?
C43 C44 H44A 111.9 . . ?
C45 C44 H44B 111.9 . . ?
C43 C44 H44B 111.9 . . ?
H44A C44 H44B 109.6 . . ?
C43A C44 H44C 110.5 . . ?
C45 C44 H44C 110.5 . . ?
C43A C44 H44D 110.5 . . ?
C45 C44 H44D 110.5 . . ?
H44C C44 H44D 108.7 . . ?
O15 C45 C44 104.70(18) . . ?
O15 C45 H45A 110.8 . . ?
C44 C45 H45A 110.8 . . ?
O15 C45 H45B 110.8 . . ?
C44 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
Si1 O1 Ce1 163.61(8) . . ?
C5 O3 Si1 131.50(12) . . ?
C9 O4 Si1 133.23(14) . . ?
Si2 O5 Ce1 154.28(8) . . ?
C13 O6 Si2 131.53(14) . . ?
C17 O7 Si2 131.69(13) . . ?
C21 O8 Si2 130.39(12) . . ?
Si3 O9 Ce1 169.23(8) . . ?
C25 O10 Si3 129.79(12) . . ?
C29 O11 Si3 131.94(13) . . ?
C33 O12 Si3 132.40(12) . . ?
C37 O13 Ce1 175.04(19) . . ?
C41 O14 C38 110.2(9) . . ?
C38A O14 C41A 109.3(13) . . ?
C41 O14 Ce1 121.1(7) . . ?
C38 O14 Ce1 125.8(6) . . ?
C38A O14 Ce1 128.0(10) . . ?
C41A O14 Ce1 121.8(9) . . ?
C42 O15 C45 109.55(15) . . ?
C42 O15 Ce1 122.20(12) . . ?
C45 O15 Ce1 123.86(11) . . ?
O1 Si1 O1_2 110.3(6) . . ?
O1 Si1 O3 113.21(7) . . ?
O1_2 Si1 O3 109.0(5) . . ?
O1 Si1 O4 106.21(8) . . ?
O1_2 Si1 O4 106.5(5) . . ?
O3 Si1 O4 111.41(8) . . ?
O1 Si1 O1_3 117.8(8) . . ?
O3 Si1 O1_3 102.4(7) . . ?
O4 Si1 O1_3 105.6(7) . . ?
O5 Si2 O6 106.31(7) . . ?
O5 Si2 O7 114.02(8) . . ?
O6 Si2 O7 105.53(7) . . ?
O5 Si2 O8 112.28(7) . . ?
O6 Si2 O8 112.22(8) . . ?
O7 Si2 O8 106.39(7) . . ?
O9 Si3 O11 113.86(7) . . ?
O9 Si3 O10 106.51(7) . . ?
O11 Si3 O10 105.87(7) . . ?
O9 Si3 O12 112.97(7) . . ?
O11 Si3 O12 105.16(7) . . ?
O10 Si3 O12 112.36(7) . . ?
O13 Ce1 O9 94.23(5) . . ?
O13 Ce1 O5 96.88(6) . . ?
O9 Ce1 O5 104.83(5) . . ?
O13 Ce1 O1 155.93(5) . . ?
O9 Ce1 O1 99.98(5) . . ?
O5 Ce1 O1 98.12(5) . . ?
O13 Ce1 O15 80.66(5) . . ?
O9 Ce1 O15 169.34(5) . . ?
O5 Ce1 O15 85.16(5) . . ?
O1 Ce1 O15 81.96(5) . . ?
O13 Ce1 O14 80.11(6) . . ?
O9 Ce1 O14 91.78(5) . . ?
O5 Ce1 O14 163.32(5) . . ?
O1 Ce1 O14 80.12(5) . . ?
O15 Ce1 O14 78.17(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 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 . . ?
O14 C38 C39 105.4(11) . . ?
O14 C38 H38A 110.7 . . ?
C39 C38 H38A 110.7 . . ?
O14 C38 H38B 110.7 . . ?
C39 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
C38 C39 C40 98.9(12) . . ?
C38 C39 H39A 112.0 . . ?
C40 C39 H39A 112.0 . . ?
C38 C39 H39B 112.0 . . ?
C40 C39 H39B 112.0 . . ?
H39A C39 H39B 109.7 . . ?
C41 C40 C39 96.6(9) . . ?
C41 C40 H40A 112.4 . . ?
C39 C40 H40A 112.4 . . ?
C41 C40 H40B 112.4 . . ?
C39 C40 H40B 112.4 . . ?
H40A C40 H40B 110.0 . . ?
O14 C41 C40 105.4(11) . . ?
O14 C41 H41A 110.7 . . ?
C40 C41 H41A 110.7 . . ?
O14 C41 H41B 110.7 . . ?
C40 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C42 C43 C44 98.0(7) . . ?
C42 C43 H43A 112.2 . . ?
C44 C43 H43A 112.2 . . ?
C42 C43 H43B 112.2 . . ?
C44 C43 H43B 112.2 . . ?
H43A C43 H43B 109.8 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C9 C12A H12D 109.5 . . ?
C9 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C9 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O14 C38A C39A 103.8(18) . . ?
O14 C38A H38C 111.0 . . ?
C39A C38A H38C 111.0 . . ?
O14 C38A H38D 111.0 . . ?
C39A C38A H38D 111.0 . . ?
H38C C38A H38D 109.0 . . ?
C40A C39A C38A 104.2(19) . . ?
C40A C39A H39C 110.9 . . ?
C38A C39A H39C 110.9 . . ?
C40A C39A H39D 110.9 . . ?
C38A C39A H39D 110.9 . . ?
H39C C39A H39D 108.9 . . ?
C39A C40A C41A 110.3(16) . . ?
C39A C40A H40C 109.6 . . ?
C41A C40A H40C 109.6 . . ?
C39A C40A H40D 109.6 . . ?
C41A C40A H40D 109.6 . . ?
H40C C40A H40D 108.1 . . ?
C40A C41A O14 102.9(15) . . ?
C40A C41A H41C 111.2 . . ?
O14 C41A H41C 111.2 . . ?
C40A C41A H41D 111.2 . . ?
O14 C41A H41D 111.2 . . ?
H41C C41A H41D 109.1 . . ?
C44 C43A C42 109.9(9) . . ?
C44 C43A H43C 109.7 . . ?
C42 C43A H43C 109.7 . . ?
C44 C43A H43D 109.7 . . ?
C42 C43A H43D 109.7 . . ?
H43C C43A H43D 108.2 . . ?

_refine_diff_density_max         1.796
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.074


_chemical_properties_physical    Air-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_firstmo_jfr129a_0m
_database_code_depnum_ccdc_archive 'CCDC 1567500'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H94 Ce Cl O13 Si2'
_chemical_formula_weight         1062.94

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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   16.545(3)
_cell_length_b                   9.2664(15)
_cell_length_c                   20.324(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.236(10)
_cell_angle_gamma                90
_cell_volume                     2818.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    953
_cell_measurement_theta_min      2.582
_cell_measurement_theta_max      26.89

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1130
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.950
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48848
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.361
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6192
_reflns_number_gt                5016
_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       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 A strongly disordered THF, sitting nent to an inversions center
   was refined a complete THF with multiplicity 10.500.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+3.0533P] 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         6192
_refine_ls_number_parameters     308
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0824
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.082
_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 0.12911(18) 0.5920(3) 0.14461(16) 0.0184(6) Uani 1 1 d . . . . .
C2 C 0.1204(2) 0.6005(4) 0.21584(19) 0.0379(9) Uani 1 1 d . . . . .
H2A H 0.1688 0.5454 0.2532 0.057 Uiso 1 1 calc R U . . .
H2B H 0.0627 0.5600 0.2093 0.057 Uiso 1 1 calc R U . . .
H2C H 0.1240 0.7015 0.2311 0.057 Uiso 1 1 calc R U . . .
C3 C 0.0552(2) 0.6784(4) 0.08569(19) 0.0314(8) Uani 1 1 d . . . . .
H3A H 0.0592 0.7797 0.1007 0.047 Uiso 1 1 calc R U . . .
H3B H -0.0031 0.6394 0.0784 0.047 Uiso 1 1 calc R U . . .
H3C H 0.0619 0.6718 0.0401 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1273(2) 0.4351(3) 0.1218(2) 0.0292(8) Uani 1 1 d . . . . .
H4A H 0.1366 0.4304 0.0773 0.044 Uiso 1 1 calc R U . . .
H4B H 0.0692 0.3925 0.1127 0.044 Uiso 1 1 calc R U . . .
H4C H 0.1748 0.3815 0.1607 0.044 Uiso 1 1 calc R U . . .
C5 C 0.21494(19) 1.0049(3) 0.08124(15) 0.0185(6) Uani 1 1 d . . . . .
C6 C 0.2892(2) 1.0740(4) 0.06686(18) 0.0266(7) Uani 1 1 d . . . . .
H6A H 0.3464 1.0292 0.0981 0.040 Uiso 1 1 calc R U . . .
H6B H 0.2917 1.1775 0.0774 0.040 Uiso 1 1 calc R U . . .
H6C H 0.2772 1.0599 0.0157 0.040 Uiso 1 1 calc R U . . .
C7 C 0.2340(2) 1.0203(3) 0.16127(15) 0.0213(7) Uani 1 1 d . . . . .
H7A H 0.1885 0.9680 0.1706 0.032 Uiso 1 1 calc R U . . .
H7B H 0.2327 1.1226 0.1730 0.032 Uiso 1 1 calc R U . . .
H7C H 0.2931 0.9803 0.1916 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1246(2) 1.0696(4) 0.03290(18) 0.0288(8) Uani 1 1 d . . . . .
H8A H 0.1105 1.0492 -0.0182 0.043 Uiso 1 1 calc R U . . .
H8B H 0.1265 1.1743 0.0404 0.043 Uiso 1 1 calc R U . . .
H8C H 0.0786 1.0272 0.0453 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2307(2) 0.5934(3) -0.02932(15) 0.0206(6) Uani 1 1 d . . . . .
C10 C 0.1358(2) 0.6402(4) -0.07915(17) 0.0305(8) Uani 1 1 d . . . . .
H10A H 0.0931 0.5738 -0.0735 0.046 Uiso 1 1 calc R U . . .
H10B H 0.1278 0.6388 -0.1298 0.046 Uiso 1 1 calc R U . . .
H10C H 0.1254 0.7382 -0.0662 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2481(2) 0.4417(4) -0.04901(18) 0.0312(8) Uani 1 1 d . . . . .
H11A H 0.3093 0.4128 -0.0167 0.047 Uiso 1 1 calc R U . . .
H11B H 0.2404 0.4403 -0.0995 0.047 Uiso 1 1 calc R U . . .
H11C H 0.2058 0.3743 -0.0434 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2985(2) 0.6992(4) -0.03456(18) 0.0308(8) Uani 1 1 d . . . . .
H12A H 0.2876 0.7957 -0.0204 0.046 Uiso 1 1 calc R U . . .
H12B H 0.2923 0.7016 -0.0847 0.046 Uiso 1 1 calc R U . . .
H12C H 0.3590 0.6680 -0.0019 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5337(2) 0.9158(3) 0.10196(16) 0.0213(7) Uani 1 1 d . . . . .
H13A H 0.5197 1.0094 0.1182 0.026 Uiso 1 1 calc R U . . .
H13B H 0.4782 0.8765 0.0631 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6050(2) 0.9351(4) 0.07410(16) 0.0261(7) Uani 1 1 d . . . . .
H14A H 0.6087 1.0369 0.0608 0.031 Uiso 1 1 calc R U . . .
H14B H 0.5930 0.8731 0.0313 0.031 Uiso 1 1 calc R U . . .
C15 C 0.6905(2) 0.8887(4) 0.13895(16) 0.0234(7) Uani 1 1 d . . . . .
H15A H 0.7360 0.8537 0.1231 0.028 Uiso 1 1 calc R U . . .
H15B H 0.7161 0.9689 0.1740 0.028 Uiso 1 1 calc R U . . .
C16 C 0.65757(18) 0.7684(3) 0.17124(16) 0.0202(6) Uani 1 1 d . . . . .
H16A H 0.6534 0.6767 0.1450 0.024 Uiso 1 1 calc R U . . .
H16B H 0.6980 0.7545 0.2233 0.024 Uiso 1 1 calc R U . . .
C17 C 0.5069(2) 0.4820(3) 0.37627(15) 0.0201(6) Uani 1 1 d . . . . .
H17A H 0.4912 0.5452 0.4084 0.024 Uiso 1 1 calc R U . . .
H17B H 0.5724 0.4858 0.3922 0.024 Uiso 1 1 calc R U . . .
C18 C 0.4766(2) 0.3280(3) 0.37861(16) 0.0234(7) Uani 1 1 d . . . . .
H18A H 0.4741 0.3072 0.4255 0.028 Uiso 1 1 calc R U . . .
H18B H 0.5169 0.2575 0.3711 0.028 Uiso 1 1 calc R U . . .
C19 C 0.3838(2) 0.3250(4) 0.31574(17) 0.0250(7) Uani 1 1 d . . . . .
H19A H 0.3658 0.2255 0.2977 0.030 Uiso 1 1 calc R U . . .
H19B H 0.3386 0.3669 0.3301 0.030 Uiso 1 1 calc R U . . .
C20 C 0.39606(19) 0.4172(3) 0.25961(16) 0.0185(6) Uani 1 1 d . . . . .
H20A H 0.4193 0.3589 0.2306 0.022 Uiso 1 1 calc R U . . .
H20B H 0.3387 0.4617 0.2263 0.022 Uiso 1 1 calc R U . . .
O100 O 0.0913(5) -0.0005(11) 0.2564(4) 0.099(2) Uani 0.5 1 d D U P A -1
C101 C 0.0531(9) -0.0155(16) 0.3104(7) 0.105(3) Uani 0.5 1 d D U P A -1
H10D H 0.0983 0.0032 0.3607 0.126 Uiso 0.5 1 calc R U P A -1
H10E H 0.0261 -0.1118 0.3080 0.126 Uiso 0.5 1 calc R U P A -1
C102 C -0.0209(9) 0.1091(14) 0.2818(8) 0.114(3) Uani 0.5 1 d D U P A -1
H10F H -0.0570 0.1156 0.3100 0.137 Uiso 0.5 1 calc R U P A -1
H10G H 0.0044 0.2047 0.2793 0.137 Uiso 0.5 1 calc R U P A -1
C103 C -0.0688(7) 0.0429(18) 0.2109(7) 0.106(3) Uani 0.5 1 d D U P A -1
H10H H -0.1179 0.1041 0.1769 0.127 Uiso 0.5 1 calc R U P A -1
H10I H -0.0912 -0.0549 0.2138 0.127 Uiso 0.5 1 calc R U P A -1
C104 C 0.0134(7) 0.0406(16) 0.1937(6) 0.080(2) Uani 0.5 1 d D U P A -1
H10J H 0.0031 -0.0285 0.1537 0.096 Uiso 0.5 1 calc R U P A -1
H10K H 0.0224 0.1375 0.1774 0.096 Uiso 0.5 1 calc R U P A -1
Ce1 Ce 0.5000 0.75767(3) 0.2500 0.01061(7) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 1.05816(11) 0.2500 0.0198(2) Uani 1 2 d S T P . .
O1 O 0.36345(12) 0.7333(2) 0.15614(10) 0.0166(4) Uani 1 1 d . . . . .
O2 O 0.21582(12) 0.6515(2) 0.15952(10) 0.0151(4) Uani 1 1 d . . . . .
O3 O 0.20860(13) 0.8540(2) 0.06101(10) 0.0163(4) Uani 1 1 d . . . . .
O4 O 0.23971(13) 0.5849(2) 0.04393(10) 0.0175(4) Uani 1 1 d . . . . .
O5 O 0.57006(13) 0.8158(2) 0.16240(11) 0.0186(4) Uani 1 1 d . . . . .
O6 O 0.46032(13) 0.5274(2) 0.30114(10) 0.0172(4) Uani 1 1 d . . . . .
Si1 Si 0.26036(5) 0.71027(8) 0.10608(4) 0.01284(17) 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 O2 1.443(3) . ?
C1 C2 1.517(4) . ?
C1 C4 1.522(4) . ?
C1 C3 1.524(4) . ?
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 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O3 1.449(3) . ?
C5 C8 1.518(4) . ?
C5 C6 1.520(4) . ?
C5 C7 1.526(4) . ?
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 . ?
C9 O4 1.434(3) . ?
C9 C11 1.522(4) . ?
C9 C10 1.525(4) . ?
C9 C12 1.526(4) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O5 1.449(3) . ?
C13 C14 1.522(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.509(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O5 1.449(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O6 1.449(3) . ?
C17 C18 1.520(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.506(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.456(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O100 C104 1.425(8) . ?
O100 C101 1.488(9) . ?
C101 C102 1.601(9) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C103 1.451(9) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 C104 1.543(9) . ?
C103 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
Ce1 O1 2.2625(19) 2_655 ?
Ce1 O1 2.2625(19) . ?
Ce1 O5 2.5619(19) . ?
Ce1 O5 2.5619(19) 2_655 ?
Ce1 O6 2.5783(19) 2_655 ?
Ce1 O6 2.578(2) . ?
Ce1 Cl1 2.7844(11) . ?
O1 Si1 1.5845(19) . ?
O2 Si1 1.644(2) . ?
O3 Si1 1.636(2) . ?
O4 Si1 1.641(2) . ?

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 C1 C2 105.7(2) . . ?
O2 C1 C4 108.5(2) . . ?
C2 C1 C4 110.0(3) . . ?
O2 C1 C3 110.9(2) . . ?
C2 C1 C3 110.6(3) . . ?
C4 C1 C3 111.0(3) . . ?
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 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C8 105.4(2) . . ?
O3 C5 C6 108.6(2) . . ?
C8 C5 C6 111.2(3) . . ?
O3 C5 C7 110.5(2) . . ?
C8 C5 C7 110.6(3) . . ?
C6 C5 C7 110.4(2) . . ?
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 . . ?
O4 C9 C11 105.9(2) . . ?
O4 C9 C10 109.1(2) . . ?
C11 C9 C10 110.2(3) . . ?
O4 C9 C12 110.7(2) . . ?
C11 C9 C12 110.3(3) . . ?
C10 C9 C12 110.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 C13 C14 106.4(2) . . ?
O5 C13 H13A 110.4 . . ?
C14 C13 H13A 110.4 . . ?
O5 C13 H13B 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C13 C14 C15 103.0(2) . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C16 C15 C14 102.1(2) . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
C14 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
O5 C16 C15 104.5(2) . . ?
O5 C16 H16A 110.9 . . ?
C15 C16 H16A 110.9 . . ?
O5 C16 H16B 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 108.9 . . ?
O6 C17 C18 105.7(2) . . ?
O6 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
O6 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 102.6(2) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.2 . . ?
C20 C19 C18 102.2(2) . . ?
C20 C19 H19A 111.3 . . ?
C18 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
O6 C20 C19 105.0(2) . . ?
O6 C20 H20A 110.7 . . ?
C19 C20 H20A 110.7 . . ?
O6 C20 H20B 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C104 O100 C101 100.3(8) . . ?
O100 C101 C102 99.4(9) . . ?
O100 C101 H10D 111.9 . . ?
C102 C101 H10D 111.9 . . ?
O100 C101 H10E 111.9 . . ?
C102 C101 H10E 111.9 . . ?
H10D C101 H10E 109.6 . . ?
C103 C102 C101 93.7(7) . . ?
C103 C102 H10F 113.0 . . ?
C101 C102 H10F 113.0 . . ?
C103 C102 H10G 113.0 . . ?
C101 C102 H10G 113.0 . . ?
H10F C102 H10G 110.4 . . ?
C102 C103 C104 94.0(10) . . ?
C102 C103 H10H 112.9 . . ?
C104 C103 H10H 112.9 . . ?
C102 C103 H10I 112.9 . . ?
C104 C103 H10I 112.9 . . ?
H10H C103 H10I 110.3 . . ?
O100 C104 C103 110.4(8) . . ?
O100 C104 H10J 109.6 . . ?
C103 C104 H10J 109.6 . . ?
O100 C104 H10K 109.6 . . ?
C103 C104 H10K 109.6 . . ?
H10J C104 H10K 108.1 . . ?
O1 Ce1 O1 168.55(10) 2_655 . ?
O1 Ce1 O5 91.25(7) 2_655 . ?
O1 Ce1 O5 91.15(7) . . ?
O1 Ce1 O5 91.15(7) 2_655 2_655 ?
O1 Ce1 O5 91.25(7) . 2_655 ?
O5 Ce1 O5 155.73(9) . 2_655 ?
O1 Ce1 O6 85.58(6) 2_655 2_655 ?
O1 Ce1 O6 84.95(6) . 2_655 ?
O5 Ce1 O6 68.00(6) . 2_655 ?
O5 Ce1 O6 136.27(6) 2_655 2_655 ?
O1 Ce1 O6 84.94(6) 2_655 . ?
O1 Ce1 O6 85.58(6) . . ?
O5 Ce1 O6 136.27(6) . . ?
O5 Ce1 O6 68.00(6) 2_655 . ?
O6 Ce1 O6 68.27(9) 2_655 . ?
O1 Ce1 Cl1 95.73(5) 2_655 . ?
O1 Ce1 Cl1 95.73(5) . . ?
O5 Ce1 Cl1 77.86(5) . . ?
O5 Ce1 Cl1 77.87(5) 2_655 . ?
O6 Ce1 Cl1 145.87(4) 2_655 . ?
O6 Ce1 Cl1 145.87(4) . . ?
Si1 O1 Ce1 165.81(12) . . ?
C1 O2 Si1 132.32(17) . . ?
C5 O3 Si1 132.03(17) . . ?
C9 O4 Si1 130.98(19) . . ?
C16 O5 C13 109.3(2) . . ?
C16 O5 Ce1 125.06(16) . . ?
C13 O5 Ce1 125.17(16) . . ?
C17 O6 C20 109.7(2) . . ?
C17 O6 Ce1 123.52(16) . . ?
C20 O6 Ce1 126.53(15) . . ?
O1 Si1 O3 114.40(11) . . ?
O1 Si1 O4 113.80(11) . . ?
O3 Si1 O4 104.93(10) . . ?
O1 Si1 O2 106.46(10) . . ?
O3 Si1 O2 111.38(11) . . ?
O4 Si1 O2 105.63(11) . . ?

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
O5 C13 C14 C15 -21.0(3) . . . . ?
C13 C14 C15 C16 35.3(3) . . . . ?
C14 C15 C16 O5 -37.3(3) . . . . ?
O6 C17 C18 C19 -27.7(3) . . . . ?
C17 C18 C19 C20 37.7(3) . . . . ?
C18 C19 C20 O6 -34.3(3) . . . . ?
C104 O100 C101 C102 -33.8(11) . . . . ?
O100 C101 C102 C103 60.9(11) . . . . ?
C101 C102 C103 C104 -56.9(12) . . . . ?
C101 O100 C104 C103 -2.3(15) . . . . ?
C102 C103 C104 O100 41.3(15) . . . . ?
C2 C1 O2 Si1 -163.7(2) . . . . ?
C4 C1 O2 Si1 78.3(3) . . . . ?
C3 C1 O2 Si1 -43.9(4) . . . . ?
C8 C5 O3 Si1 -153.7(2) . . . . ?
C6 C5 O3 Si1 87.1(3) . . . . ?
C7 C5 O3 Si1 -34.1(4) . . . . ?
C11 C9 O4 Si1 158.4(2) . . . . ?
C10 C9 O4 Si1 -83.0(3) . . . . ?
C12 C9 O4 Si1 38.8(4) . . . . ?
C15 C16 O5 C13 25.1(3) . . . . ?
C15 C16 O5 Ce1 -147.54(18) . . . . ?
C14 C13 O5 C16 -2.3(3) . . . . ?
C14 C13 O5 Ce1 170.34(18) . . . . ?
C18 C17 O6 C20 6.6(3) . . . . ?
C18 C17 O6 Ce1 -167.75(17) . . . . ?
C19 C20 O6 C17 17.6(3) . . . . ?
C19 C20 O6 Ce1 -168.24(17) . . . . ?
Ce1 O1 Si1 O3 112.8(5) . . . . ?
Ce1 O1 Si1 O4 -126.6(5) . . . . ?
Ce1 O1 Si1 O2 -10.7(5) . . . . ?
C5 O3 Si1 O1 -40.2(3) . . . . ?
C5 O3 Si1 O4 -165.6(2) . . . . ?
C5 O3 Si1 O2 80.6(3) . . . . ?
C9 O4 Si1 O1 -90.1(2) . . . . ?
C9 O4 Si1 O3 35.6(3) . . . . ?
C9 O4 Si1 O2 153.4(2) . . . . ?
C1 O2 Si1 O1 -169.4(2) . . . . ?
C1 O2 Si1 O3 65.3(3) . . . . ?
C1 O2 Si1 O4 -48.1(3) . . . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-3


_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_3_Multijfr109_0m
_database_code_depnum_ccdc_archive 'CCDC 1567499'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-11 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 H101 Ce Cl O14.50 Si3'
_chemical_formula_weight         1146.10

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   24.8822(13)
_cell_length_b                   14.2617(8)
_cell_length_c                   38.922(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.3820(10)
_cell_angle_gamma                90
_cell_volume                     13181.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9695
_cell_measurement_theta_min      2.153
_cell_measurement_theta_max      25.78

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             4880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.836
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadbas
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87507
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         1.666
_diffrn_reflns_theta_max         27.138
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.863
_reflns_number_total             24728
_reflns_number_gt                22689
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_max     0.713
_reflns_Friedel_fraction_full    0.741

_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_PLAT234_3thf_Multijfr109_0m 
;
PROBLEM: Large Hirshfeld Difference C117   --  C120  ..  0.16 Ang.  
RESPONSE: The system shows a lot of disorder and restrains were 
          necessary. This may cause this and som more Alerts.
;

_computing_data_collection       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (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)+(0.0495P)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_abs_structure_details 
;
 Flack x determined using 8452 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         24728
_refine_ls_number_parameters     1481
_refine_ls_number_restraints     1574
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0883
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.021
_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 0.5173(3) 0.1330(5) 0.6999(2) 0.0630(17) Uani 1 1 d . U . . .
C3 C 0.5601(4) 0.1860(6) 0.6867(3) 0.090(3) Uani 1 1 d . U . . .
H3A H 0.5910 0.1438 0.6862 0.135 Uiso 1 1 calc R U . . .
H3B H 0.5750 0.2386 0.7029 0.135 Uiso 1 1 calc R U . . .
H3C H 0.5420 0.2098 0.6624 0.135 Uiso 1 1 calc R U . . .
C5 C 0.4434(3) 0.0831(5) 0.5810(2) 0.0648(17) Uani 1 1 d . U . . .
C6 C 0.4954(5) 0.1396(9) 0.5813(4) 0.123(4) Uani 1 1 d . U . . .
H6A H 0.5283 0.1147 0.5997 0.184 Uiso 1 1 calc R U . . .
H6B H 0.4897 0.2054 0.5866 0.184 Uiso 1 1 calc R U . . .
H6C H 0.5017 0.1352 0.5576 0.184 Uiso 1 1 calc R U . . .
C9 C 0.4077(3) -0.1183(6) 0.6615(3) 0.080(2) Uani 1 1 d . U . . .
C10 C 0.3805(10) -0.0233(16) 0.6720(7) 0.092(6) Uani 0.517(19) 1 d . U P A 1
H10A H 0.4083 0.0083 0.6918 0.138 Uiso 0.517(19) 1 calc R U P A 1
H10B H 0.3472 -0.0391 0.6794 0.138 Uiso 0.517(19) 1 calc R U P A 1
H10C H 0.3694 0.0185 0.6510 0.138 Uiso 0.517(19) 1 calc R U P A 1
C11 C 0.3671(8) -0.1410(19) 0.6230(7) 0.115(7) Uani 0.517(19) 1 d . U P A 1
H11A H 0.3595 -0.0835 0.6086 0.172 Uiso 0.517(19) 1 calc R U P A 1
H11B H 0.3316 -0.1664 0.6252 0.172 Uiso 0.517(19) 1 calc R U P A 1
H11C H 0.3848 -0.1873 0.6113 0.172 Uiso 0.517(19) 1 calc R U P A 1
C12 C 0.4071(12) -0.185(2) 0.6881(9) 0.122(8) Uani 0.517(19) 1 d . U P A 1
H12A H 0.4426 -0.1818 0.7077 0.183 Uiso 0.517(19) 1 calc R U P A 1
H12B H 0.4029 -0.2483 0.6775 0.183 Uiso 0.517(19) 1 calc R U P A 1
H12C H 0.3756 -0.1724 0.6976 0.183 Uiso 0.517(19) 1 calc R U P A 1
C128 C 0.7370(7) 0.2850(8) 0.9720(4) 0.093(4) Uani 0.789(14) 1 d . U P B 1
H12D H 0.6975 0.2661 0.9622 0.140 Uiso 0.789(14) 1 calc R U P B 1
H12E H 0.7390 0.3490 0.9815 0.140 Uiso 0.789(14) 1 calc R U P B 1
H12F H 0.7564 0.2421 0.9914 0.140 Uiso 0.789(14) 1 calc R U P B 1
C127 C 0.7300(7) 0.3451(7) 0.9112(4) 0.089(4) Uani 0.789(14) 1 d . U P B 1
H12G H 0.7418 0.3321 0.8898 0.133 Uiso 0.789(14) 1 calc R U P B 1
H12H H 0.7370 0.4113 0.9179 0.133 Uiso 0.789(14) 1 calc R U P B 1
H12I H 0.6897 0.3316 0.9060 0.133 Uiso 0.789(14) 1 calc R U P B 1
C126 C 0.8238(6) 0.3142(11) 0.9538(6) 0.105(5) Uani 0.789(14) 1 d . U P B 1
H12J H 0.8475 0.2693 0.9708 0.157 Uiso 0.789(14) 1 calc R U P B 1
H12K H 0.8264 0.3758 0.9653 0.157 Uiso 0.789(14) 1 calc R U P B 1
H12L H 0.8366 0.3188 0.9324 0.157 Uiso 0.789(14) 1 calc R U P B 1
C10A C 0.3662(11) -0.043(2) 0.6495(11) 0.121(9) Uani 0.483(19) 1 d . U P A 2
H10D H 0.3668 -0.0207 0.6258 0.182 Uiso 0.483(19) 1 calc R U P A 2
H10E H 0.3753 0.0083 0.6668 0.182 Uiso 0.483(19) 1 calc R U P A 2
H10F H 0.3286 -0.0676 0.6477 0.182 Uiso 0.483(19) 1 calc R U P A 2
C11A C 0.3956(11) -0.2203(16) 0.6535(10) 0.124(9) Uani 0.483(19) 1 d . U P A 2
H11D H 0.3898 -0.2318 0.6278 0.187 Uiso 0.483(19) 1 calc R U P A 2
H11E H 0.3616 -0.2380 0.6597 0.187 Uiso 0.483(19) 1 calc R U P A 2
H11F H 0.4275 -0.2577 0.6678 0.187 Uiso 0.483(19) 1 calc R U P A 2
C12A C 0.4241(11) -0.126(2) 0.7032(8) 0.114(7) Uani 0.483(19) 1 d . U P A 2
H12M H 0.3916 -0.1474 0.7103 0.171 Uiso 0.483(19) 1 calc R U P A 2
H12N H 0.4359 -0.0639 0.7139 0.171 Uiso 0.483(19) 1 calc R U P A 2
H12O H 0.4552 -0.1702 0.7118 0.171 Uiso 0.483(19) 1 calc R U P A 2
C12B C 0.8064(18) 0.337(2) 0.9310(13) 0.058(8) Uani 0.211(14) 1 d . U P B 2
H12P H 0.7924 0.3459 0.9048 0.087 Uiso 0.211(14) 1 calc R U P B 2
H12Q H 0.8423 0.3030 0.9371 0.087 Uiso 0.211(14) 1 calc R U P B 2
H12R H 0.8120 0.3982 0.9429 0.087 Uiso 0.211(14) 1 calc R U P B 2
C12C C 0.793(3) 0.268(3) 0.9852(12) 0.089(10) Uani 0.211(14) 1 d . U P B 2
H12S H 0.7778 0.3129 0.9986 0.134 Uiso 0.211(14) 1 calc R U P B 2
H12T H 0.8341 0.2776 0.9909 0.134 Uiso 0.211(14) 1 calc R U P B 2
H12U H 0.7863 0.2038 0.9921 0.134 Uiso 0.211(14) 1 calc R U P B 2
C12D C 0.7105(18) 0.321(3) 0.9275(15) 0.077(9) Uani 0.211(14) 1 d . U P B 2
H12V H 0.7102 0.3861 0.9355 0.115 Uiso 0.211(14) 1 calc R U P B 2
H12W H 0.7014 0.3193 0.9012 0.115 Uiso 0.211(14) 1 calc R U P B 2
H12X H 0.6823 0.2848 0.9349 0.115 Uiso 0.211(14) 1 calc R U P B 2
C13 C 0.5817(4) -0.5029(4) 0.6485(3) 0.080(2) Uani 1 1 d . U . . .
C14 C 0.5401(6) -0.5145(7) 0.6698(4) 0.140(5) Uani 1 1 d . U . . .
H14I H 0.5547 -0.4832 0.6932 0.210 Uiso 1 1 calc R U . . .
H14J H 0.5348 -0.5813 0.6736 0.210 Uiso 1 1 calc R U . . .
H14K H 0.5040 -0.4864 0.6564 0.210 Uiso 1 1 calc R U . . .
C15 C 0.5617(5) -0.5565(5) 0.6141(3) 0.104(3) Uani 1 1 d . U . . .
H15A H 0.5238 -0.5352 0.6006 0.155 Uiso 1 1 calc R U . . .
H15B H 0.5606 -0.6235 0.6194 0.155 Uiso 1 1 calc R U . . .
H15C H 0.5875 -0.5460 0.5997 0.155 Uiso 1 1 calc R U . . .
C16 C 0.6392(5) -0.5334(7) 0.6692(4) 0.124(4) Uani 1 1 d . U . . .
H16A H 0.6645 -0.5258 0.6543 0.186 Uiso 1 1 calc R U . . .
H16B H 0.6383 -0.5994 0.6759 0.186 Uiso 1 1 calc R U . . .
H16C H 0.6527 -0.4950 0.6910 0.186 Uiso 1 1 calc R U . . .
C17 C 0.4917(3) -0.3063(5) 0.5597(2) 0.0602(17) Uani 1 1 d . U . . .
C21 C 0.6768(3) -0.3759(5) 0.5757(2) 0.0593(17) Uani 1 1 d . U . . .
C22 C 0.6767(6) -0.2748(7) 0.5659(4) 0.118(4) Uani 1 1 d . U . . .
H22A H 0.6379 -0.2512 0.5585 0.177 Uiso 1 1 calc R U . . .
H22B H 0.6929 -0.2677 0.5459 0.177 Uiso 1 1 calc R U . . .
H22C H 0.6992 -0.2389 0.5867 0.177 Uiso 1 1 calc R U . . .
C23 C 0.7353(4) -0.4147(8) 0.5892(3) 0.110(3) Uani 1 1 d . U . . .
H23A H 0.7579 -0.3753 0.6088 0.165 Uiso 1 1 calc R U . . .
H23B H 0.7523 -0.4154 0.5695 0.165 Uiso 1 1 calc R U . . .
H23C H 0.7338 -0.4787 0.5980 0.165 Uiso 1 1 calc R U . . .
C24 C 0.6456(4) -0.4414(9) 0.5460(3) 0.112(4) Uani 1 1 d . U . . .
H24A H 0.6543 -0.5065 0.5538 0.168 Uiso 1 1 calc R U . . .
H24B H 0.6571 -0.4295 0.5244 0.168 Uiso 1 1 calc R U . . .
H24C H 0.6049 -0.4308 0.5405 0.168 Uiso 1 1 calc R U . . .
C25 C 0.8123(3) -0.0390(6) 0.5922(3) 0.073(2) Uani 1 1 d . U . . .
C26 C 0.8127(4) 0.0541(7) 0.5720(3) 0.097(3) Uani 1 1 d . U . . .
H26A H 0.7775 0.0601 0.5524 0.145 Uiso 1 1 calc R U . . .
H26B H 0.8446 0.0545 0.5622 0.145 Uiso 1 1 calc R U . . .
H26C H 0.8162 0.1067 0.5888 0.145 Uiso 1 1 calc R U . . .
C27 C 0.8071(4) -0.1222(7) 0.5673(4) 0.111(3) Uani 1 1 d . U . . .
H27A H 0.7969 -0.1780 0.5787 0.166 Uiso 1 1 calc R U . . .
H27B H 0.8431 -0.1328 0.5626 0.166 Uiso 1 1 calc R U . . .
H27C H 0.7778 -0.1096 0.5446 0.166 Uiso 1 1 calc R U . . .
C28 C 0.8637(4) -0.0415(11) 0.6251(4) 0.142(5) Uani 1 1 d . U . . .
H28A H 0.8631 0.0125 0.6405 0.213 Uiso 1 1 calc R U . . .
H28B H 0.8978 -0.0392 0.6175 0.213 Uiso 1 1 calc R U . . .
H28C H 0.8635 -0.0995 0.6385 0.213 Uiso 1 1 calc R U . . .
C29 C 0.7021(3) 0.1847(4) 0.6139(2) 0.0587(17) Uani 1 1 d . U . . .
C30 C 0.7508(3) 0.1631(5) 0.6476(2) 0.073(2) Uani 1 1 d . U . . .
H30A H 0.7432 0.1043 0.6583 0.109 Uiso 1 1 calc R U . . .
H30B H 0.7548 0.2142 0.6650 0.109 Uiso 1 1 calc R U . . .
H30C H 0.7857 0.1569 0.6410 0.109 Uiso 1 1 calc R U . . .
C31 C 0.7133(4) 0.2736(5) 0.5955(3) 0.083(3) Uani 1 1 d . U . . .
H31A H 0.7469 0.2649 0.5877 0.125 Uiso 1 1 calc R U . . .
H31B H 0.7192 0.3262 0.6124 0.125 Uiso 1 1 calc R U . . .
H31C H 0.6808 0.2869 0.5745 0.125 Uiso 1 1 calc R U . . .
C32 C 0.6476(3) 0.1931(5) 0.6232(3) 0.074(2) Uani 1 1 d . U . . .
H32A H 0.6176 0.2138 0.6019 0.110 Uiso 1 1 calc R U . . .
H32B H 0.6521 0.2390 0.6426 0.110 Uiso 1 1 calc R U . . .
H32C H 0.6376 0.1320 0.6311 0.110 Uiso 1 1 calc R U . . .
C33 C 0.6346(3) -0.0127(5) 0.51793(19) 0.0574(16) Uani 1 1 d . U . . .
C34 C 0.6542(4) 0.0730(7) 0.5011(3) 0.092(3) Uani 1 1 d . U . . .
H34A H 0.6606 0.1257 0.5180 0.138 Uiso 1 1 calc R U . . .
H34B H 0.6253 0.0901 0.4788 0.138 Uiso 1 1 calc R U . . .
H34C H 0.6893 0.0580 0.4958 0.138 Uiso 1 1 calc R U . . .
C35 C 0.6231(5) -0.0965(6) 0.4921(3) 0.100(3) Uani 1 1 d . U . . .
H35A H 0.6577 -0.1130 0.4864 0.150 Uiso 1 1 calc R U . . .
H35B H 0.5936 -0.0799 0.4699 0.150 Uiso 1 1 calc R U . . .
H35C H 0.6107 -0.1501 0.5035 0.150 Uiso 1 1 calc R U . . .
C36 C 0.5822(3) 0.0109(6) 0.5283(2) 0.071(2) Uani 1 1 d . U . . .
H36A H 0.5697 -0.0447 0.5386 0.106 Uiso 1 1 calc R U . . .
H36B H 0.5524 0.0311 0.5068 0.106 Uiso 1 1 calc R U . . .
H36C H 0.5906 0.0615 0.5461 0.106 Uiso 1 1 calc R U . . .
C37 C 0.7761(3) -0.1553(6) 0.6862(3) 0.079(2) Uani 1 1 d . U . . .
H37A H 0.7853 -0.1132 0.7073 0.095 Uiso 1 1 calc R U . . .
H37B H 0.7788 -0.1195 0.6650 0.095 Uiso 1 1 calc R U . . .
C38 C 0.8145(4) -0.2380(8) 0.6929(5) 0.144(6) Uani 1 1 d D U . . .
H38A H 0.8249 -0.2539 0.6710 0.173 Uiso 1 1 calc R U . . .
H38B H 0.8493 -0.2245 0.7127 0.173 Uiso 1 1 calc R U . . .
C39 C 0.7836(4) -0.3152(9) 0.7028(5) 0.158(6) Uani 1 1 d D U . . .
H39A H 0.7912 -0.3744 0.6919 0.190 Uiso 1 1 calc R U . . .
H39B H 0.7952 -0.3230 0.7293 0.190 Uiso 1 1 calc R U . . .
C40 C 0.7244(3) -0.2916(6) 0.6895(4) 0.104(4) Uani 1 1 d D U . . .
H40A H 0.7056 -0.3310 0.6684 0.125 Uiso 1 1 calc R U . . .
H40B H 0.7060 -0.3028 0.7085 0.125 Uiso 1 1 calc R U . . .
C41 C 0.5683(4) -0.2426(6) 0.7052(2) 0.074(2) Uani 1 1 d D U . . .
H41A H 0.5711 -0.3005 0.6918 0.089 Uiso 1 1 calc R U . . .
H41B H 0.5327 -0.2101 0.6925 0.089 Uiso 1 1 calc R U . . .
C42 C 0.5698(7) -0.2650(10) 0.7421(3) 0.144(5) Uani 1 1 d D U . . .
H42A H 0.5840 -0.3295 0.7484 0.172 Uiso 1 1 calc R U . . .
H42B H 0.5315 -0.2605 0.7448 0.172 Uiso 1 1 calc R U . . .
C43 C 0.6072(6) -0.1971(9) 0.7654(3) 0.129(4) Uani 1 1 d D U . . .
H43A H 0.6259 -0.2242 0.7894 0.155 Uiso 0.70(2) 1 calc R U P C 1
H43B H 0.5865 -0.1399 0.7683 0.155 Uiso 0.70(2) 1 calc R U P C 1
H43C H 0.5909 -0.1728 0.7839 0.155 Uiso 0.30(2) 1 calc R U P C 2
H43D H 0.6445 -0.2252 0.7774 0.155 Uiso 0.30(2) 1 calc R U P C 2
C44 C 0.6494(7) -0.1761(14) 0.7455(4) 0.105(5) Uani 0.70(2) 1 d D U P C 1
H44A H 0.6654 -0.1124 0.7512 0.126 Uiso 0.70(2) 1 calc R U P C 1
H44B H 0.6804 -0.2225 0.7513 0.126 Uiso 0.70(2) 1 calc R U P C 1
C44A C 0.6116(18) -0.124(2) 0.7406(9) 0.087(7) Uani 0.30(2) 1 d . U P C 2
H44C H 0.6458 -0.0855 0.7506 0.104 Uiso 0.30(2) 1 calc R U P C 2
H44D H 0.5779 -0.0830 0.7343 0.104 Uiso 0.30(2) 1 calc R U P C 2
C101 C 1.0343(3) -0.0582(5) 0.9138(3) 0.075(2) Uani 1 1 d . U . . .
C102 C 1.0072(5) -0.1046(6) 0.9395(4) 0.106(3) Uani 1 1 d . U . . .
H10G H 1.0114 -0.0640 0.9605 0.159 Uiso 1 1 calc R U . . .
H10H H 1.0256 -0.1650 0.9474 0.159 Uiso 1 1 calc R U . . .
H10I H 0.9671 -0.1149 0.9272 0.159 Uiso 1 1 calc R U . . .
C103 C 1.0313(6) -0.1246(7) 0.8824(4) 0.135(5) Uani 1 1 d . U . . .
H10J H 0.9925 -0.1467 0.8721 0.203 Uiso 1 1 calc R U . . .
H10K H 1.0562 -0.1783 0.8910 0.203 Uiso 1 1 calc R U . . .
H10L H 1.0432 -0.0912 0.8639 0.203 Uiso 1 1 calc R U . . .
C104 C 1.0941(4) -0.0268(6) 0.9334(3) 0.101(3) Uani 1 1 d . U . . .
H10M H 1.1102 0.0047 0.9163 0.151 Uiso 1 1 calc R U . . .
H10N H 1.1171 -0.0815 0.9436 0.151 Uiso 1 1 calc R U . . .
H10O H 1.0935 0.0167 0.9527 0.151 Uiso 1 1 calc R U . . .
C105 C 1.0733(3) 0.2315(5) 0.8855(2) 0.0648(18) Uani 1 1 d . U . . .
C106 C 1.0630(4) 0.1664(7) 0.8527(3) 0.094(3) Uani 1 1 d . U . . .
H10P H 1.0839 0.1079 0.8600 0.141 Uiso 1 1 calc R U . . .
H10Q H 1.0759 0.1973 0.8341 0.141 Uiso 1 1 calc R U . . .
H10R H 1.0227 0.1527 0.8432 0.141 Uiso 1 1 calc R U . . .
C107 C 1.1357(3) 0.2465(7) 0.9046(3) 0.094(3) Uani 1 1 d . U . . .
H10S H 1.1400 0.2861 0.9259 0.141 Uiso 1 1 calc R U . . .
H10T H 1.1533 0.2772 0.8882 0.141 Uiso 1 1 calc R U . . .
H10U H 1.1538 0.1858 0.9122 0.141 Uiso 1 1 calc R U . . .
C108 C 1.0431(4) 0.3235(6) 0.8753(3) 0.088(3) Uani 1 1 d . U . . .
H10V H 1.0024 0.3125 0.8666 0.132 Uiso 1 1 calc R U . . .
H10W H 1.0554 0.3532 0.8562 0.132 Uiso 1 1 calc R U . . .
H10X H 1.0520 0.3648 0.8964 0.132 Uiso 1 1 calc R U . . .
C109 C 1.0107(3) 0.1812(4) 0.98316(19) 0.0590(16) Uani 1 1 d . U . . .
C110 C 1.0736(4) 0.1889(7) 0.9994(3) 0.097(3) Uani 1 1 d . U . . .
H11G H 1.0900 0.1260 1.0044 0.146 Uiso 1 1 calc R U . . .
H11H H 1.0822 0.2249 1.0218 0.146 Uiso 1 1 calc R U . . .
H11I H 1.0897 0.2210 0.9824 0.146 Uiso 1 1 calc R U . . .
C111 C 0.9876(4) 0.2774(5) 0.9713(2) 0.081(2) Uani 1 1 d . U . . .
H11J H 1.0073 0.3043 0.9553 0.121 Uiso 1 1 calc R U . . .
H11K H 0.9932 0.3178 0.9925 0.121 Uiso 1 1 calc R U . . .
H11L H 0.9473 0.2728 0.9585 0.121 Uiso 1 1 calc R U . . .
C112 C 0.9855(6) 0.1395(8) 1.0104(3) 0.110(3) Uani 1 1 d . U . . .
H11M H 0.9443 0.1413 1.0009 0.165 Uiso 1 1 calc R U . . .
H11N H 0.9977 0.1757 1.0328 0.165 Uiso 1 1 calc R U . . .
H11O H 0.9980 0.0744 1.0152 0.165 Uiso 1 1 calc R U . . .
C113 C 0.8987(3) 0.5324(5) 0.7995(2) 0.0611(17) Uani 1 1 d . U . . .
C114 C 0.8508(4) 0.4836(6) 0.7724(2) 0.081(2) Uani 1 1 d . U . . .
H11P H 0.8473 0.4195 0.7805 0.122 Uiso 1 1 calc R U . . .
H11Q H 0.8581 0.4817 0.7490 0.122 Uiso 1 1 calc R U . . .
H11R H 0.8157 0.5178 0.7700 0.122 Uiso 1 1 calc R U . . .
C115 C 0.9541(4) 0.4802(6) 0.8058(3) 0.087(3) Uani 1 1 d . U . . .
H11S H 0.9841 0.5147 0.8234 0.131 Uiso 1 1 calc R U . . .
H11T H 0.9632 0.4749 0.7831 0.131 Uiso 1 1 calc R U . . .
H11U H 0.9507 0.4174 0.8152 0.131 Uiso 1 1 calc R U . . .
C116 C 0.9039(5) 0.6340(6) 0.7895(3) 0.095(3) Uani 1 1 d . U . . .
H11V H 0.8688 0.6672 0.7881 0.142 Uiso 1 1 calc R U . . .
H11W H 0.9110 0.6371 0.7661 0.142 Uiso 1 1 calc R U . . .
H11X H 0.9351 0.6636 0.8078 0.142 Uiso 1 1 calc R U . . .
C117 C 0.9230(4) 0.5569(5) 0.9187(2) 0.0687(19) Uani 1 1 d . U . . .
C118 C 0.9731(4) 0.5030(7) 0.9142(3) 0.097(3) Uani 1 1 d . U . . .
H11Y H 0.9710 0.4375 0.9213 0.145 Uiso 1 1 calc R U . . .
H11Z H 1.0081 0.5312 0.9295 0.145 Uiso 1 1 calc R U . . .
H111 H 0.9727 0.5057 0.8890 0.145 Uiso 1 1 calc R U . . .
C119 C 0.9246(5) 0.6588(6) 0.9115(4) 0.130(4) Uani 1 1 d . U . . .
H112 H 0.9288 0.6683 0.8875 0.194 Uiso 1 1 calc R U . . .
H113 H 0.9565 0.6875 0.9296 0.194 Uiso 1 1 calc R U . . .
H114 H 0.8895 0.6880 0.9125 0.194 Uiso 1 1 calc R U . . .
C120 C 0.9208(6) 0.5422(9) 0.9566(3) 0.120(4) Uani 1 1 d . U . . .
H127 H 0.8862 0.5700 0.9592 0.179 Uiso 1 1 calc R U . . .
H128 H 0.9535 0.5721 0.9735 0.179 Uiso 1 1 calc R U . . .
H129 H 0.9213 0.4749 0.9617 0.179 Uiso 1 1 calc R U . . .
C121 C 0.7477(3) 0.5657(5) 0.8369(3) 0.082(2) Uani 1 1 d D U . . .
C122 C 0.7697(5) 0.6552(6) 0.8268(4) 0.128(3) Uani 1 1 d D U . . .
H12Y H 0.8053 0.6711 0.8449 0.192 Uiso 1 1 calc R U . . .
H12Z H 0.7423 0.7054 0.8255 0.192 Uiso 1 1 calc R U . . .
H12$ H 0.7761 0.6482 0.8033 0.192 Uiso 1 1 calc R U . . .
C123 C 0.7459(6) 0.5840(10) 0.8755(4) 0.142(4) Uani 1 1 d . U . . .
H121 H 0.7067 0.5923 0.8753 0.213 Uiso 1 1 calc R U . . .
H122 H 0.7674 0.6408 0.8849 0.213 Uiso 1 1 calc R U . . .
H123 H 0.7624 0.5305 0.8908 0.213 Uiso 1 1 calc R U . . .
C124 C 0.6924(4) 0.5372(9) 0.8144(5) 0.147(4) Uani 1 1 d D U . . .
H124 H 0.6948 0.5179 0.7907 0.221 Uiso 1 1 calc R U . . .
H125 H 0.6662 0.5898 0.8115 0.221 Uiso 1 1 calc R U . . .
H126 H 0.6790 0.4845 0.8257 0.221 Uiso 1 1 calc R U . . .
C125 C 0.7645(3) 0.2817(4) 0.9432(2) 0.0587(16) Uani 1 1 d . U . . .
C129 C 0.6462(3) 0.1069(5) 0.8571(2) 0.0658(19) Uani 1 1 d . U . . .
C130 C 0.6446(4) 0.0176(6) 0.8352(3) 0.089(3) Uani 1 1 d . U . . .
H13A H 0.6522 0.0332 0.8125 0.134 Uiso 1 1 calc R U . . .
H13B H 0.6073 -0.0113 0.8299 0.134 Uiso 1 1 calc R U . . .
H13C H 0.6732 -0.0263 0.8490 0.134 Uiso 1 1 calc R U . . .
C131 C 0.6376(4) 0.0832(8) 0.8932(3) 0.097(3) Uani 1 1 d . U . . .
H13D H 0.6678 0.0416 0.9067 0.145 Uiso 1 1 calc R U . . .
H13E H 0.6012 0.0518 0.8892 0.145 Uiso 1 1 calc R U . . .
H13F H 0.6381 0.1410 0.9069 0.145 Uiso 1 1 calc R U . . .
C132 C 0.6052(3) 0.1779(8) 0.8363(3) 0.094(3) Uani 1 1 d . U . . .
H13G H 0.6144 0.2396 0.8476 0.141 Uiso 1 1 calc R U . . .
H13H H 0.5670 0.1601 0.8360 0.141 Uiso 1 1 calc R U . . .
H13I H 0.6073 0.1807 0.8115 0.141 Uiso 1 1 calc R U . . .
C133 C 0.8082(3) -0.0259(4) 0.9298(2) 0.0616(17) Uani 1 1 d . U . . .
C137 C 0.7889(3) 0.0101(5) 0.8146(3) 0.076(2) Uani 1 1 d . U . . .
H13J H 0.7726 0.0052 0.8349 0.091 Uiso 1 1 calc R U . . .
H13K H 0.7629 0.0472 0.7951 0.091 Uiso 1 1 calc R U . . .
C138 C 0.7973(4) -0.0816(6) 0.8018(3) 0.105(4) Uani 1 1 d . U . . .
H13L H 0.7858 -0.0822 0.7751 0.126 Uiso 1 1 calc R U . . .
H13M H 0.7744 -0.1285 0.8099 0.126 Uiso 1 1 calc R U . . .
C139 C 0.8579(5) -0.1044(5) 0.8165(3) 0.103(3) Uani 1 1 d . U . . .
H13N H 0.8710 -0.1410 0.7989 0.123 Uiso 1 1 calc R U . . .
H13O H 0.8653 -0.1408 0.8391 0.123 Uiso 1 1 calc R U . . .
C140 C 0.8861(4) -0.0113(5) 0.8233(3) 0.089(3) Uani 1 1 d . U . . .
H14A H 0.9180 -0.0126 0.8457 0.107 Uiso 1 1 calc R U . . .
H14B H 0.9005 0.0065 0.8031 0.107 Uiso 1 1 calc R U . . .
C141 C 0.7313(3) 0.2834(5) 0.7988(2) 0.0644(18) Uani 1 1 d . U . . .
H14C H 0.7395 0.3493 0.8067 0.077 Uiso 0.64(5) 1 calc R U P D 1
H14D H 0.7179 0.2498 0.8169 0.077 Uiso 0.64(5) 1 calc R U P D 1
H14E H 0.7413 0.3305 0.8184 0.077 Uiso 0.36(5) 1 calc R U P D 2
H14F H 0.7050 0.2370 0.8038 0.077 Uiso 0.36(5) 1 calc R U P D 2
C143 C 0.7211(5) 0.2691(8) 0.7367(3) 0.107(3) Uani 1 1 d D U . . .
H14S H 0.6998 0.2310 0.7158 0.128 Uiso 0.64(5) 1 calc R U P D 1
H14T H 0.7291 0.3312 0.7279 0.128 Uiso 0.64(5) 1 calc R U P D 1
H14U H 0.7267 0.3039 0.7160 0.128 Uiso 0.36(5) 1 calc R U P D 2
H14V H 0.6910 0.2222 0.7273 0.128 Uiso 0.36(5) 1 calc R U P D 2
C144 C 0.7732(4) 0.2222(7) 0.7565(2) 0.085(3) Uani 1 1 d D U . . .
H14G H 0.8053 0.2481 0.7495 0.102 Uiso 1 1 calc R U . . .
H14H H 0.7705 0.1542 0.7512 0.102 Uiso 1 1 calc R U . . .
O1 O 0.55176(14) -0.0427(2) 0.64414(12) 0.0426(9) Uani 1 1 d . U . . .
O4 O 0.46070(19) -0.0996(3) 0.65612(16) 0.0655(13) Uani 1 1 d . U . . .
O5 O 0.60577(16) -0.2358(2) 0.62742(12) 0.0448(9) Uani 1 1 d . U . . .
O6 O 0.5841(2) -0.4029(3) 0.64306(14) 0.0643(13) Uani 1 1 d . U . . .
O7 O 0.54750(18) -0.3479(3) 0.57422(13) 0.0558(11) Uani 1 1 d . U . . .
O8 O 0.65211(19) -0.3847(3) 0.60418(13) 0.0535(11) Uani 1 1 d . U . . .
O9 O 0.66620(16) -0.0448(2) 0.61568(11) 0.0395(8) Uani 1 1 d . U . . .
O10 O 0.67907(17) -0.0407(3) 0.54902(11) 0.0466(9) Uani 1 1 d . U . . .
O11 O 0.76499(16) -0.0397(3) 0.60702(13) 0.0527(10) Uani 1 1 d . U . . .
O12 O 0.69603(18) 0.1117(3) 0.58768(13) 0.0503(10) Uani 1 1 d . U . . .
O13 O 0.72016(18) -0.1957(3) 0.67963(14) 0.0590(12) Uani 1 1 d . U . . .
O14 O 0.6152(2) -0.1832(3) 0.70776(13) 0.0640(12) Uani 1 1 d . U . . .
O101 O 0.94019(15) 0.1738(3) 0.88629(11) 0.0402(8) Uani 1 1 d . U . . .
O102 O 0.99998(18) 0.0217(3) 0.89749(13) 0.0539(11) Uani 1 1 d . U . . .
O103 O 1.05301(17) 0.1884(3) 0.91283(14) 0.0545(11) Uani 1 1 d . U . . .
O104 O 0.99803(19) 0.1179(3) 0.95323(13) 0.0486(10) Uani 1 1 d . U . . .
O105 O 0.86545(17) 0.3663(2) 0.85438(11) 0.0397(9) Uani 1 1 d . U . . .
O106 O 0.8872(2) 0.5378(3) 0.83360(13) 0.0611(12) Uani 1 1 d . U . . .
O107 O 0.8716(2) 0.5185(3) 0.89521(13) 0.0581(11) Uani 1 1 d . U . . .
O108 O 0.78606(18) 0.4884(3) 0.83920(14) 0.0584(12) Uani 1 1 d . U . . .
O109 O 0.80669(15) 0.1838(2) 0.87560(11) 0.0398(8) Uani 1 1 d . U . . .
O110 O 0.76318(19) 0.1853(3) 0.93072(12) 0.0510(10) Uani 1 1 d . U . . .
O111 O 0.70102(17) 0.1491(3) 0.86257(13) 0.0536(10) Uani 1 1 d . U . . .
O112 O 0.77044(18) 0.0267(3) 0.90033(13) 0.0518(10) Uani 1 1 d . U . . .
O113 O 0.84373(17) 0.0542(3) 0.82650(13) 0.0531(11) Uani 1 1 d . U . . .
O114 O 0.78096(19) 0.2386(3) 0.79438(12) 0.0545(10) Uani 1 1 d . U . . .
Si1 Si 0.49214(6) -0.00837(10) 0.64687(5) 0.0418(4) Uani 1 1 d . U . . .
Si2 Si 0.59643(7) -0.34100(9) 0.61142(5) 0.0416(4) Uani 1 1 d . U . . .
Si3 Si 0.70075(6) -0.00213(10) 0.59023(5) 0.0381(3) Uani 1 1 d . U . . .
Si21 Si 0.99779(6) 0.12774(10) 0.91199(5) 0.0377(3) Uani 1 1 d . U . . .
Si22 Si 0.85346(6) 0.47600(9) 0.85464(4) 0.0378(3) Uani 1 1 d . U . . .
Si23 Si 0.76150(6) 0.13799(10) 0.89303(5) 0.0384(3) Uani 1 1 d . U . . .
Ce1 Ce 0.63120(2) -0.10642(2) 0.65297(2) 0.03103(7) Uani 1 1 d . U . . .
Ce2 Ce 0.86550(2) 0.21850(2) 0.84848(2) 0.03094(7) Uani 1 1 d . U . . .
Cl1 Cl 0.68582(7) 0.01214(11) 0.70472(5) 0.0609(4) Uani 1 1 d . U . . .
Cl5 Cl 0.91438(8) 0.21987(12) 0.79644(5) 0.0666(5) Uani 1 1 d . U . . .
C18 C 0.4968(6) -0.2198(9) 0.5432(5) 0.107(5) Uani 0.802(14) 1 d . U P E 1
H18A H 0.5212 -0.1776 0.5610 0.160 Uiso 0.802(14) 1 calc R U P E 1
H18B H 0.4595 -0.1912 0.5335 0.160 Uiso 0.802(14) 1 calc R U P E 1
H18C H 0.5133 -0.2306 0.5236 0.160 Uiso 0.802(14) 1 calc R U P E 1
C19 C 0.4661(4) -0.2892(11) 0.5907(4) 0.089(4) Uani 0.802(14) 1 d . U P E 1
H19A H 0.4745 -0.2249 0.5996 0.134 Uiso 0.802(14) 1 calc R U P E 1
H19B H 0.4824 -0.3336 0.6102 0.134 Uiso 0.802(14) 1 calc R U P E 1
H19C H 0.4252 -0.2981 0.5818 0.134 Uiso 0.802(14) 1 calc R U P E 1
C20 C 0.4561(4) -0.3765(8) 0.5344(4) 0.090(4) Uani 0.802(14) 1 d . U P E 1
H20A H 0.4174 -0.3530 0.5253 0.135 Uiso 0.802(14) 1 calc R U P E 1
H20B H 0.4563 -0.4359 0.5471 0.135 Uiso 0.802(14) 1 calc R U P E 1
H20C H 0.4713 -0.3866 0.5142 0.135 Uiso 0.802(14) 1 calc R U P E 1
C142 C 0.6889(8) 0.279(3) 0.7631(5) 0.105(9) Uani 0.64(5) 1 d . U P D 1
H14L H 0.6662 0.3375 0.7584 0.126 Uiso 0.64(5) 1 calc R U P D 1
H14M H 0.6635 0.2252 0.7616 0.126 Uiso 0.64(5) 1 calc R U P D 1
C136 C 0.7910(7) -0.0262(12) 0.9616(4) 0.092(4) Uani 0.789(14) 1 d . U P B 1
H134 H 0.7979 0.0357 0.9730 0.139 Uiso 0.789(14) 1 calc R U P B 1
H135 H 0.8124 -0.0737 0.9783 0.139 Uiso 0.789(14) 1 calc R U P B 1
H136 H 0.7507 -0.0407 0.9553 0.139 Uiso 0.789(14) 1 calc R U P B 1
C135 C 0.7990(8) -0.1259(10) 0.9128(6) 0.106(5) Uani 0.789(14) 1 d . U P B 1
H13P H 0.7598 -0.1451 0.9089 0.159 Uiso 0.789(14) 1 calc R U P B 1
H13Q H 0.8242 -0.1705 0.9291 0.159 Uiso 0.789(14) 1 calc R U P B 1
H13R H 0.8072 -0.1251 0.8897 0.159 Uiso 0.789(14) 1 calc R U P B 1
C134 C 0.8674(5) 0.0169(9) 0.9364(5) 0.094(4) Uani 0.789(14) 1 d . U P B 1
H13S H 0.8828 -0.0028 0.9171 0.141 Uiso 0.789(14) 1 calc R U P B 1
H13T H 0.8921 -0.0049 0.9596 0.141 Uiso 0.789(14) 1 calc R U P B 1
H13U H 0.8647 0.0854 0.9365 0.141 Uiso 0.789(14) 1 calc R U P B 1
C18A C 0.4867(14) -0.202(2) 0.5674(14) 0.059(8) Uani 0.198(14) 1 d . U P E 2
H18D H 0.4803 -0.1948 0.5909 0.088 Uiso 0.198(14) 1 calc R U P E 2
H18E H 0.4550 -0.1751 0.5487 0.088 Uiso 0.198(14) 1 calc R U P E 2
H18F H 0.5216 -0.1701 0.5676 0.088 Uiso 0.198(14) 1 calc R U P E 2
C19A C 0.4615(19) -0.356(3) 0.5882(17) 0.084(10) Uani 0.198(14) 1 d . U P E 2
H19D H 0.4560 -0.4234 0.5828 0.126 Uiso 0.198(14) 1 calc R U P E 2
H19E H 0.4250 -0.3267 0.5856 0.126 Uiso 0.198(14) 1 calc R U P E 2
H19F H 0.4859 -0.3484 0.6130 0.126 Uiso 0.198(14) 1 calc R U P E 2
C20A C 0.4855(19) -0.300(4) 0.5143(14) 0.090(11) Uani 0.198(14) 1 d . U P E 2
H20D H 0.4490 -0.2721 0.5014 0.135 Uiso 0.198(14) 1 calc R U P E 2
H20E H 0.5158 -0.2601 0.5109 0.135 Uiso 0.198(14) 1 calc R U P E 2
H20F H 0.4883 -0.3626 0.5050 0.135 Uiso 0.198(14) 1 calc R U P E 2
C13B C 0.8231(14) -0.119(3) 0.9175(15) 0.049(7) Uani 0.211(14) 1 d . U P B 2
H13V H 0.7897 -0.1597 0.9112 0.074 Uiso 0.211(14) 1 calc R U P B 2
H13W H 0.8529 -0.1484 0.9369 0.074 Uiso 0.211(14) 1 calc R U P B 2
H13X H 0.8363 -0.1106 0.8964 0.074 Uiso 0.211(14) 1 calc R U P B 2
C13A C 0.851(2) 0.031(3) 0.9539(15) 0.079(9) Uani 0.211(14) 1 d . U P B 2
H13Y H 0.8530 0.0917 0.9426 0.118 Uiso 0.211(14) 1 calc R U P B 2
H13Z H 0.8875 -0.0008 0.9591 0.118 Uiso 0.211(14) 1 calc R U P B 2
H13$ H 0.8415 0.0406 0.9763 0.118 Uiso 0.211(14) 1 calc R U P B 2
C15A C 0.7637(19) -0.038(4) 0.9520(14) 0.069(9) Uani 0.211(14) 1 d . U P B 2
H131 H 0.7534 0.0243 0.9589 0.103 Uiso 0.211(14) 1 calc R U P B 2
H132 H 0.7807 -0.0749 0.9737 0.103 Uiso 0.211(14) 1 calc R U P B 2
H133 H 0.7300 -0.0696 0.9370 0.103 Uiso 0.211(14) 1 calc R U P B 2
C14B C 0.705(2) 0.332(3) 0.7602(8) 0.088(10) Uani 0.36(5) 1 d . U P D 2
H14Q H 0.6638 0.3378 0.7540 0.105 Uiso 0.36(5) 1 calc R U P D 2
H14R H 0.7217 0.3952 0.7595 0.105 Uiso 0.36(5) 1 calc R U P D 2
O2 O 0.5069(4) 0.0435(6) 0.6884(2) 0.048(3) Uani 0.519(12) 1 d . U P F 1
C2 C 0.5466(8) 0.1319(13) 0.7405(5) 0.081(5) Uani 0.519(12) 1 d . U P F 1
H2A H 0.5204 0.1087 0.7530 0.122 Uiso 0.519(12) 1 calc R U P F 1
H2B H 0.5586 0.1957 0.7487 0.122 Uiso 0.519(12) 1 calc R U P F 1
H2C H 0.5796 0.0908 0.7458 0.122 Uiso 0.519(12) 1 calc R U P F 1
C4 C 0.4720(12) 0.180(2) 0.7097(8) 0.105(7) Uani 0.519(12) 1 d . U P F 1
H4A H 0.4665 0.2428 0.6992 0.158 Uiso 0.519(12) 1 calc R U P F 1
H4B H 0.4818 0.1842 0.7359 0.158 Uiso 0.519(12) 1 calc R U P F 1
H4C H 0.4371 0.1436 0.7004 0.158 Uiso 0.519(12) 1 calc R U P F 1
O2A O 0.4875(4) 0.0856(6) 0.6641(3) 0.051(3) Uani 0.481(12) 1 d . U P F 2
C2A C 0.5383(9) 0.0554(13) 0.7259(5) 0.084(5) Uani 0.481(12) 1 d . U P F 2
H2A1 H 0.5770 0.0397 0.7266 0.126 Uiso 0.481(12) 1 calc R U P F 2
H2A2 H 0.5142 0.0003 0.7183 0.126 Uiso 0.481(12) 1 calc R U P F 2
H2A3 H 0.5377 0.0751 0.7499 0.126 Uiso 0.481(12) 1 calc R U P F 2
C4A C 0.4644(11) 0.1987(17) 0.6922(7) 0.079(6) Uani 0.481(12) 1 d . U P F 2
H4A1 H 0.4736 0.2602 0.6843 0.119 Uiso 0.481(12) 1 calc R U P F 2
H4A2 H 0.4535 0.2060 0.7143 0.119 Uiso 0.481(12) 1 calc R U P F 2
H4A3 H 0.4331 0.1709 0.6734 0.119 Uiso 0.481(12) 1 calc R U P F 2
C7 C 0.3876(12) 0.121(2) 0.5730(9) 0.103(8) Uani 0.455(12) 1 d . U P G 1
H7A1 H 0.3836 0.1544 0.5941 0.155 Uiso 0.455(12) 1 calc R U P G 1
H7A2 H 0.3600 0.0700 0.5667 0.155 Uiso 0.455(12) 1 calc R U P G 1
H7A3 H 0.3810 0.1647 0.5527 0.155 Uiso 0.455(12) 1 calc R U P G 1
C8A C 0.4420(12) -0.0098(18) 0.5639(7) 0.113(7) Uani 0.455(12) 1 d . U P G 1
H8A1 H 0.4055 -0.0396 0.5612 0.170 Uiso 0.455(12) 1 calc R U P G 1
H8A2 H 0.4721 -0.0493 0.5791 0.170 Uiso 0.455(12) 1 calc R U P G 1
H8A3 H 0.4475 -0.0022 0.5402 0.170 Uiso 0.455(12) 1 calc R U P G 1
O3 O 0.4590(4) 0.0679(7) 0.6213(3) 0.045(3) Uani 0.455(12) 1 d . U P F 1
O3A O 0.4523(3) 0.0062(6) 0.6035(3) 0.059(3) Uani 0.545(12) 1 d . U P F 2
C7A C 0.4027(10) 0.1574(18) 0.5850(8) 0.104(7) Uani 0.545(12) 1 d . U P G 2
H7A H 0.3649 0.1302 0.5798 0.156 Uiso 0.545(12) 1 calc R U P G 2
H7B H 0.4020 0.2087 0.5681 0.156 Uiso 0.545(12) 1 calc R U P G 2
H7C H 0.4146 0.1817 0.6097 0.156 Uiso 0.545(12) 1 calc R U P G 2
C8 C 0.4239(10) 0.0441(16) 0.5396(5) 0.108(6) Uani 0.545(12) 1 d . U P G 2
H8A H 0.4437 -0.0145 0.5383 0.162 Uiso 0.545(12) 1 calc R U P G 2
H8B H 0.4331 0.0908 0.5238 0.162 Uiso 0.545(12) 1 calc R U P G 2
H8C H 0.3832 0.0328 0.5319 0.162 Uiso 0.545(12) 1 calc R U P G 2
O201 O 0.4428(8) 0.6108(12) 0.2557(5) 0.132(4) Uani 0.5 1 d D U P . .
C202 C 0.4261(12) 0.5415(17) 0.2309(8) 0.146(6) Uani 0.5 1 d D U P . .
H20G H 0.4250 0.5649 0.2067 0.175 Uiso 0.5 1 calc R U P . .
H20H H 0.3879 0.5194 0.2299 0.175 Uiso 0.5 1 calc R U P . .
C203 C 0.4674(10) 0.4639(17) 0.2419(7) 0.126(5) Uani 0.5 1 d D U P . .
H20I H 0.4512 0.4118 0.2524 0.151 Uiso 0.5 1 calc R U P . .
H20J H 0.4777 0.4399 0.2209 0.151 Uiso 0.5 1 calc R U P . .
C204 C 0.5158(12) 0.5018(17) 0.2681(8) 0.141(6) Uani 0.5 1 d D U P . .
H20K H 0.5486 0.5037 0.2586 0.170 Uiso 0.5 1 calc R U P . .
H20L H 0.5257 0.4639 0.2904 0.170 Uiso 0.5 1 calc R U P . .
C205 C 0.4981(11) 0.6000(17) 0.2751(8) 0.142(6) Uani 0.5 1 d D U P . .
H20M H 0.5029 0.6086 0.3010 0.171 Uiso 0.5 1 calc R U P . .
H20N H 0.5215 0.6470 0.2675 0.171 Uiso 0.5 1 calc R U P . .
O301 O 0.2547(9) 0.9341(14) 0.4910(6) 0.167(5) Uani 0.5 1 d D U P . .
C302 C 0.2790(13) 0.870(2) 0.4696(7) 0.166(6) Uani 0.5 1 d D U P . .
H30D H 0.3003 0.9044 0.4559 0.199 Uiso 0.5 1 calc R U P . .
H30E H 0.2494 0.8314 0.4527 0.199 Uiso 0.5 1 calc R U P . .
C303 C 0.3169(10) 0.8108(19) 0.4984(8) 0.147(6) Uani 0.5 1 d D U P . .
H30F H 0.3286 0.7530 0.4885 0.176 Uiso 0.5 1 calc R U P . .
H30G H 0.3507 0.8460 0.5123 0.176 Uiso 0.5 1 calc R U P . .
C304 C 0.2795(12) 0.7902(16) 0.5202(8) 0.147(6) Uani 0.5 1 d D U P . .
H30H H 0.3018 0.7802 0.5457 0.176 Uiso 0.5 1 calc R U P . .
H30I H 0.2575 0.7326 0.5113 0.176 Uiso 0.5 1 calc R U P . .
C305 C 0.2406(13) 0.8724(17) 0.5173(8) 0.151(6) Uani 0.5 1 d D U P . .
H30J H 0.2007 0.8524 0.5087 0.181 Uiso 0.5 1 calc R U P . .
H30K H 0.2475 0.9042 0.5409 0.181 Uiso 0.5 1 calc R U P . .


_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 O2 1.351(10) . ?
C1 C4 1.45(2) . ?
C1 C2A 1.49(2) . ?
C1 C3 1.516(12) . ?
C1 O2A 1.524(12) . ?
C1 C2 1.531(19) . ?
C1 C4A 1.57(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 O3A 1.378(11) . ?
C5 C7 1.44(3) . ?
C5 C8A 1.48(2) . ?
C5 C7A 1.51(2) . ?
C5 O3 1.514(12) . ?
C5 C6 1.522(14) . ?
C5 C8 1.64(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 C12 1.41(3) . ?
C9 O4 1.422(8) . ?
C9 C10A 1.46(3) . ?
C9 C11A 1.50(2) . ?
C9 C12A 1.56(3) . ?
C9 C11 1.57(2) . ?
C9 C10 1.62(2) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C128 C125 1.478(13) . ?
C128 H12D 0.9800 . ?
C128 H12E 0.9800 . ?
C128 H12F 0.9800 . ?
C127 C125 1.570(14) . ?
C127 H12G 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
C126 C125 1.484(14) . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12M 0.9800 . ?
C12A H12N 0.9800 . ?
C12A H12O 0.9800 . ?
C12B C125 1.49(4) . ?
C12B H12P 0.9800 . ?
C12B H12Q 0.9800 . ?
C12B H12R 0.9800 . ?
C12C C125 1.59(4) . ?
C12C H12S 0.9800 . ?
C12C H12T 0.9800 . ?
C12C H12U 0.9800 . ?
C12D C125 1.42(4) . ?
C12D H12V 0.9800 . ?
C12D H12W 0.9800 . ?
C12D H12X 0.9800 . ?
C13 O6 1.446(7) . ?
C13 C16 1.480(14) . ?
C13 C15 1.492(13) . ?
C13 C14 1.516(14) . ?
C14 H14I 0.9800 . ?
C14 H14J 0.9800 . ?
C14 H14K 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 C18 1.416(14) . ?
C17 O7 1.460(8) . ?
C17 C20 1.496(12) . ?
C17 C18A 1.53(3) . ?
C17 C19 1.539(14) . ?
C17 C19A 1.67(5) . ?
C17 C20A 1.73(5) . ?
C21 O8 1.424(9) . ?
C21 C22 1.493(12) . ?
C21 C23 1.496(11) . ?
C21 C24 1.510(12) . ?
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 . ?
C25 O11 1.457(8) . ?
C25 C27 1.513(14) . ?
C25 C28 1.515(14) . ?
C25 C26 1.544(12) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O12 1.435(8) . ?
C29 C32 1.510(10) . ?
C29 C31 1.522(10) . ?
C29 C30 1.526(11) . ?
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 . ?
C33 O10 1.431(8) . ?
C33 C36 1.512(10) . ?
C33 C35 1.532(11) . ?
C33 C34 1.533(11) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O13 1.456(8) . ?
C37 C38 1.490(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.458(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.447(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O13 1.417(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O14 1.421(9) . ?
C41 C42 1.462(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.457(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44A 1.44(3) . ?
C43 C44 1.509(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C44 O14 1.464(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44A O14 1.56(3) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C101 O102 1.452(7) . ?
C101 C102 1.514(14) . ?
C101 C104 1.521(13) . ?
C101 C103 1.532(13) . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 O103 1.444(9) . ?
C105 C108 1.505(10) . ?
C105 C107 1.524(11) . ?
C105 C106 1.534(13) . ?
C106 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C107 H10S 0.9800 . ?
C107 H10T 0.9800 . ?
C107 H10U 0.9800 . ?
C108 H10V 0.9800 . ?
C108 H10W 0.9800 . ?
C108 H10X 0.9800 . ?
C109 O104 1.432(8) . ?
C109 C111 1.506(10) . ?
C109 C110 1.507(11) . ?
C109 C112 1.507(13) . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C110 H11I 0.9800 . ?
C111 H11J 0.9800 . ?
C111 H11K 0.9800 . ?
C111 H11L 0.9800 . ?
C112 H11M 0.9800 . ?
C112 H11N 0.9800 . ?
C112 H11O 0.9800 . ?
C113 O106 1.443(9) . ?
C113 C114 1.506(12) . ?
C113 C116 1.516(9) . ?
C113 C115 1.521(11) . ?
C114 H11P 0.9800 . ?
C114 H11Q 0.9800 . ?
C114 H11R 0.9800 . ?
C115 H11S 0.9800 . ?
C115 H11T 0.9800 . ?
C115 H11U 0.9800 . ?
C116 H11V 0.9800 . ?
C116 H11W 0.9800 . ?
C116 H11X 0.9800 . ?
C117 O107 1.440(8) . ?
C117 C119 1.484(12) . ?
C117 C120 1.504(14) . ?
C117 C118 1.520(13) . ?
C118 H11Y 0.9800 . ?
C118 H11Z 0.9800 . ?
C118 H111 0.9800 . ?
C119 H112 0.9800 . ?
C119 H113 0.9800 . ?
C119 H114 0.9800 . ?
C120 H127 0.9800 . ?
C120 H128 0.9800 . ?
C120 H129 0.9800 . ?
C121 O108 1.444(8) . ?
C121 C124 1.449(10) . ?
C121 C122 1.488(10) . ?
C121 C123 1.539(16) . ?
C122 H12Y 0.9800 . ?
C122 H12Z 0.9800 . ?
C122 H12$ 0.9800 . ?
C123 H121 0.9800 . ?
C123 H122 0.9800 . ?
C123 H123 0.9800 . ?
C124 H124 0.9800 . ?
C124 H125 0.9800 . ?
C124 H126 0.9800 . ?
C125 O110 1.455(7) . ?
C129 O111 1.447(7) . ?
C129 C132 1.494(13) . ?
C129 C131 1.521(13) . ?
C129 C130 1.527(11) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C133 C136 1.427(16) . ?
C133 C13A 1.44(5) . ?
C133 O112 1.455(8) . ?
C133 C13B 1.50(4) . ?
C133 C134 1.542(14) . ?
C133 C135 1.561(17) . ?
C133 C15A 1.61(5) . ?
C137 C138 1.438(11) . ?
C137 O113 1.448(8) . ?
C137 H13J 0.9900 . ?
C137 H13K 0.9900 . ?
C138 C139 1.480(14) . ?
C138 H13L 0.9900 . ?
C138 H13M 0.9900 . ?
C139 C140 1.489(11) . ?
C139 H13N 0.9900 . ?
C139 H13O 0.9900 . ?
C140 O113 1.442(8) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 O114 1.446(8) . ?
C141 C142 1.473(17) . ?
C141 C14B 1.61(3) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C141 H14F 0.9900 . ?
C143 C14B 1.42(3) . ?
C143 C144 1.457(12) . ?
C143 C142 1.49(2) . ?
C143 H14S 0.9900 . ?
C143 H14T 0.9900 . ?
C143 H14U 0.9900 . ?
C143 H14V 0.9900 . ?
C144 O114 1.449(10) . ?
C144 H14G 0.9900 . ?
C144 H14H 0.9900 . ?
O1 Si1 1.596(4) . ?
O1 Ce1 2.108(3) . ?
O4 Si1 1.613(4) . ?
O5 Si2 1.615(4) . ?
O5 Ce1 2.102(3) . ?
O6 Si2 1.617(5) . ?
O7 Si2 1.592(5) . ?
O8 Si2 1.619(4) . ?
O9 Si3 1.612(4) . ?
O9 Ce1 2.096(4) . ?
O10 Si3 1.628(5) . ?
O11 Si3 1.626(4) . ?
O12 Si3 1.628(4) . ?
O13 Ce1 2.495(4) . ?
O14 Ce1 2.533(5) . ?
O101 Si21 1.622(4) . ?
O101 Ce2 2.096(4) . ?
O102 Si21 1.621(4) . ?
O103 Si21 1.616(4) . ?
O104 Si21 1.609(5) . ?
O105 Si22 1.593(3) . ?
O105 Ce2 2.121(3) . ?
O106 Si22 1.600(5) . ?
O107 Si22 1.625(5) . ?
O108 Si22 1.613(4) . ?
O109 Si23 1.615(4) . ?
O109 Ce2 2.103(4) . ?
O110 Si23 1.604(5) . ?
O111 Si23 1.621(5) . ?
O112 Si23 1.616(4) . ?
O113 Ce2 2.498(4) . ?
O114 Ce2 2.509(4) . ?
Si1 O2A 1.519(8) . ?
Si1 O3 1.538(9) . ?
Si1 O3A 1.696(9) . ?
Si1 O2 1.714(9) . ?
Ce1 Cl1 2.6699(16) . ?
Ce2 Cl5 2.6559(18) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C142 H14L 0.9900 . ?
C142 H14M 0.9900 . ?
C136 H134 0.9800 . ?
C136 H135 0.9800 . ?
C136 H136 0.9800 . ?
C135 H13P 0.9800 . ?
C135 H13Q 0.9800 . ?
C135 H13R 0.9800 . ?
C134 H13S 0.9800 . ?
C134 H13T 0.9800 . ?
C134 H13U 0.9800 . ?
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 H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C13B H13V 0.9800 . ?
C13B H13W 0.9800 . ?
C13B H13X 0.9800 . ?
C13A H13Y 0.9800 . ?
C13A H13Z 0.9800 . ?
C13A H13$ 0.9800 . ?
C15A H131 0.9800 . ?
C15A H132 0.9800 . ?
C15A H133 0.9800 . ?
C14B H14Q 0.9900 . ?
C14B H14R 0.9900 . ?
C2 C4 2.01(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C7 H7A1 0.9800 . ?
C7 H7A2 0.9800 . ?
C7 H7A3 0.9800 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O201 C202 1.36(2) . ?
O201 C205 1.37(2) . ?
C202 C203 1.48(2) . ?
C202 H20G 0.9900 . ?
C202 H20H 0.9900 . ?
C203 C204 1.43(2) . ?
C203 H20I 0.9900 . ?
C203 H20J 0.9900 . ?
C204 C205 1.52(2) . ?
C204 H20K 0.9900 . ?
C204 H20L 0.9900 . ?
C205 H20M 0.9900 . ?
C205 H20N 0.9900 . ?
O301 C305 1.470(12) . ?
O301 C302 1.485(12) . ?
C302 C303 1.491(12) . ?
C302 H30D 0.9900 . ?
C302 H30E 0.9900 . ?
C303 C304 1.464(12) . ?
C303 H30F 0.9900 . ?
C303 H30G 0.9900 . ?
C304 C305 1.502(11) . ?
C304 H30H 0.9900 . ?
C304 H30I 0.9900 . ?
C305 H30J 0.9900 . ?
C305 H30K 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
O2 C1 C4 115.6(15) . . ?
O2 C1 C3 116.3(7) . . ?
C4 C1 C3 122.5(15) . . ?
C2A C1 C3 117.6(10) . . ?
C2A C1 O2A 105.6(9) . . ?
C3 C1 O2A 96.4(7) . . ?
O2 C1 C2 108.5(9) . . ?
C4 C1 C2 84.4(14) . . ?
C3 C1 C2 100.8(9) . . ?
C2A C1 C4A 132.7(14) . . ?
C3 C1 C4A 105.8(12) . . ?
O2A C1 C4A 86.6(11) . . ?
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 . . ?
C7 C5 C8A 110.4(18) . . ?
O3A C5 C7A 118.8(14) . . ?
C7 C5 O3 102.2(15) . . ?
C8A C5 O3 107.6(12) . . ?
O3A C5 C6 116.3(8) . . ?
C7 C5 C6 124.5(17) . . ?
C8A C5 C6 112.6(14) . . ?
C7A C5 C6 102.9(13) . . ?
O3 C5 C6 96.6(8) . . ?
O3A C5 C8 107.4(10) . . ?
C7A C5 C8 109.2(14) . . ?
C6 C5 C8 100.8(11) . . ?
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 . . ?
C12 C9 O4 116.6(13) . . ?
O4 C9 C10A 114.4(13) . . ?
O4 C9 C11A 106.9(11) . . ?
C10A C9 C11A 124.4(18) . . ?
O4 C9 C12A 101.5(11) . . ?
C10A C9 C12A 108.8(19) . . ?
C11A C9 C12A 97.2(18) . . ?
C12 C9 C11 114.6(18) . . ?
O4 C9 C11 105.1(10) . . ?
C12 C9 C10 106.5(17) . . ?
O4 C9 C10 110.8(10) . . ?
C11 C9 C10 102.4(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C125 C128 H12D 109.5 . . ?
C125 C128 H12E 109.5 . . ?
H12D C128 H12E 109.5 . . ?
C125 C128 H12F 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?
C125 C127 H12G 109.5 . . ?
C125 C127 H12H 109.5 . . ?
H12G C127 H12H 109.5 . . ?
C125 C127 H12I 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C125 C126 H12J 109.5 . . ?
C125 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C125 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C9 C11A H11D 109.5 . . ?
C9 C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C9 C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C9 C12A H12M 109.5 . . ?
C9 C12A H12N 109.5 . . ?
H12M C12A H12N 109.5 . . ?
C9 C12A H12O 109.5 . . ?
H12M C12A H12O 109.5 . . ?
H12N C12A H12O 109.5 . . ?
C125 C12B H12P 109.5 . . ?
C125 C12B H12Q 109.5 . . ?
H12P C12B H12Q 109.5 . . ?
C125 C12B H12R 109.5 . . ?
H12P C12B H12R 109.5 . . ?
H12Q C12B H12R 109.5 . . ?
C125 C12C H12S 109.5 . . ?
C125 C12C H12T 109.5 . . ?
H12S C12C H12T 109.5 . . ?
C125 C12C H12U 109.5 . . ?
H12S C12C H12U 109.5 . . ?
H12T C12C H12U 109.5 . . ?
C125 C12D H12V 109.5 . . ?
C125 C12D H12W 109.5 . . ?
H12V C12D H12W 109.5 . . ?
C125 C12D H12X 109.5 . . ?
H12V C12D H12X 109.5 . . ?
H12W C12D H12X 109.5 . . ?
O6 C13 C16 107.1(8) . . ?
O6 C13 C15 113.0(7) . . ?
C16 C13 C15 110.3(9) . . ?
O6 C13 C14 104.6(7) . . ?
C16 C13 C14 112.1(10) . . ?
C15 C13 C14 109.6(9) . . ?
C13 C14 H14I 109.5 . . ?
C13 C14 H14J 109.5 . . ?
H14I C14 H14J 109.5 . . ?
C13 C14 H14K 109.5 . . ?
H14I C14 H14K 109.5 . . ?
H14J C14 H14K 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 . . ?
C18 C17 O7 109.0(8) . . ?
C18 C17 C20 113.5(11) . . ?
O7 C17 C20 106.8(6) . . ?
O7 C17 C18A 116.3(14) . . ?
C18 C17 C19 109.4(10) . . ?
O7 C17 C19 109.3(7) . . ?
C20 C17 C19 108.7(8) . . ?
O7 C17 C19A 97.7(16) . . ?
C18A C17 C19A 102(2) . . ?
O7 C17 C20A 101.6(14) . . ?
C18A C17 C20A 99(3) . . ?
C19A C17 C20A 141(3) . . ?
O8 C21 C22 108.5(6) . . ?
O8 C21 C23 107.2(7) . . ?
C22 C21 C23 112.0(8) . . ?
O8 C21 C24 107.3(7) . . ?
C22 C21 C24 116.1(9) . . ?
C23 C21 C24 105.3(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 . . ?
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 . . ?
O11 C25 C27 108.8(7) . . ?
O11 C25 C28 104.2(8) . . ?
C27 C25 C28 114.3(9) . . ?
O11 C25 C26 109.6(6) . . ?
C27 C25 C26 111.2(9) . . ?
C28 C25 C26 108.5(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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O12 C29 C32 108.4(5) . . ?
O12 C29 C31 105.3(6) . . ?
C32 C29 C31 110.4(7) . . ?
O12 C29 C30 110.7(6) . . ?
C32 C29 C30 110.5(7) . . ?
C31 C29 C30 111.3(6) . . ?
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 . . ?
O10 C33 C36 110.3(6) . . ?
O10 C33 C35 106.4(5) . . ?
C36 C33 C35 110.0(7) . . ?
O10 C33 C34 108.6(6) . . ?
C36 C33 C34 110.2(6) . . ?
C35 C33 C34 111.3(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 C38 104.3(7) . . ?
O13 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
O13 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C39 C38 C37 106.5(9) . . ?
C39 C38 H38A 110.4 . . ?
C37 C38 H38A 110.4 . . ?
C39 C38 H38B 110.4 . . ?
C37 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
C40 C39 C38 106.9(8) . . ?
C40 C39 H39A 110.3 . . ?
C38 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C38 C39 H39B 110.3 . . ?
H39A C39 H39B 108.6 . . ?
O13 C40 C39 107.9(8) . . ?
O13 C40 H40A 110.1 . . ?
C39 C40 H40A 110.1 . . ?
O13 C40 H40B 110.1 . . ?
C39 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
O14 C41 C42 106.4(8) . . ?
O14 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
O14 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.6 . . ?
C41 C42 C43 106.9(9) . . ?
C41 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
C41 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C44A C43 C42 103.0(16) . . ?
C42 C43 C44 103.1(11) . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43B 111.1 . . ?
C44 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
C44A C43 H43C 111.2 . . ?
C42 C43 H43C 111.2 . . ?
C44A C43 H43D 111.2 . . ?
C42 C43 H43D 111.2 . . ?
H43C C43 H43D 109.1 . . ?
O14 C44 C43 102.5(11) . . ?
O14 C44 H44A 111.3 . . ?
C43 C44 H44A 111.3 . . ?
O14 C44 H44B 111.3 . . ?
C43 C44 H44B 111.3 . . ?
H44A C44 H44B 109.2 . . ?
C43 C44A O14 101(2) . . ?
C43 C44A H44C 111.6 . . ?
O14 C44A H44C 111.6 . . ?
C43 C44A H44D 111.6 . . ?
O14 C44A H44D 111.6 . . ?
H44C C44A H44D 109.4 . . ?
O102 C101 C102 108.2(6) . . ?
O102 C101 C104 110.3(6) . . ?
C102 C101 C104 111.2(9) . . ?
O102 C101 C103 104.6(8) . . ?
C102 C101 C103 109.4(9) . . ?
C104 C101 C103 112.9(9) . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C101 C103 H10J 109.5 . . ?
C101 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C101 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C101 C104 H10M 109.5 . . ?
C101 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C101 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
O103 C105 C108 108.0(6) . . ?
O103 C105 C107 103.2(7) . . ?
C108 C105 C107 111.1(7) . . ?
O103 C105 C106 110.3(6) . . ?
C108 C105 C106 111.2(8) . . ?
C107 C105 C106 112.6(7) . . ?
C105 C106 H10P 109.5 . . ?
C105 C106 H10Q 109.5 . . ?
H10P C106 H10Q 109.5 . . ?
C105 C106 H10R 109.5 . . ?
H10P C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
C105 C107 H10S 109.5 . . ?
C105 C107 H10T 109.5 . . ?
H10S C107 H10T 109.5 . . ?
C105 C107 H10U 109.5 . . ?
H10S C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
C105 C108 H10V 109.5 . . ?
C105 C108 H10W 109.5 . . ?
H10V C108 H10W 109.5 . . ?
C105 C108 H10X 109.5 . . ?
H10V C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
O104 C109 C111 110.7(6) . . ?
O104 C109 C110 109.6(7) . . ?
C111 C109 C110 108.4(7) . . ?
O104 C109 C112 106.7(6) . . ?
C111 C109 C112 111.9(8) . . ?
C110 C109 C112 109.5(8) . . ?
C109 C110 H11G 109.5 . . ?
C109 C110 H11H 109.5 . . ?
H11G C110 H11H 109.5 . . ?
C109 C110 H11I 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C109 C111 H11J 109.5 . . ?
C109 C111 H11K 109.5 . . ?
H11J C111 H11K 109.5 . . ?
C109 C111 H11L 109.5 . . ?
H11J C111 H11L 109.5 . . ?
H11K C111 H11L 109.5 . . ?
C109 C112 H11M 109.5 . . ?
C109 C112 H11N 109.5 . . ?
H11M C112 H11N 109.5 . . ?
C109 C112 H11O 109.5 . . ?
H11M C112 H11O 109.5 . . ?
H11N C112 H11O 109.5 . . ?
O106 C113 C114 109.6(6) . . ?
O106 C113 C116 103.9(6) . . ?
C114 C113 C116 111.9(7) . . ?
O106 C113 C115 107.2(6) . . ?
C114 C113 C115 112.2(7) . . ?
C116 C113 C115 111.6(7) . . ?
C113 C114 H11P 109.5 . . ?
C113 C114 H11Q 109.5 . . ?
H11P C114 H11Q 109.5 . . ?
C113 C114 H11R 109.5 . . ?
H11P C114 H11R 109.5 . . ?
H11Q C114 H11R 109.5 . . ?
C113 C115 H11S 109.5 . . ?
C113 C115 H11T 109.5 . . ?
H11S C115 H11T 109.5 . . ?
C113 C115 H11U 109.5 . . ?
H11S C115 H11U 109.5 . . ?
H11T C115 H11U 109.5 . . ?
C113 C116 H11V 109.5 . . ?
C113 C116 H11W 109.5 . . ?
H11V C116 H11W 109.5 . . ?
C113 C116 H11X 109.5 . . ?
H11V C116 H11X 109.5 . . ?
H11W C116 H11X 109.5 . . ?
O107 C117 C119 108.7(7) . . ?
O107 C117 C120 106.5(8) . . ?
C119 C117 C120 109.5(9) . . ?
O107 C117 C118 109.8(6) . . ?
C119 C117 C118 113.8(9) . . ?
C120 C117 C118 108.3(8) . . ?
C117 C118 H11Y 109.5 . . ?
C117 C118 H11Z 109.5 . . ?
H11Y C118 H11Z 109.5 . . ?
C117 C118 H111 109.5 . . ?
H11Y C118 H111 109.5 . . ?
H11Z C118 H111 109.5 . . ?
C117 C119 H112 109.5 . . ?
C117 C119 H113 109.5 . . ?
H112 C119 H113 109.5 . . ?
C117 C119 H114 109.5 . . ?
H112 C119 H114 109.5 . . ?
H113 C119 H114 109.5 . . ?
C117 C120 H127 109.5 . . ?
C117 C120 H128 109.5 . . ?
H127 C120 H128 109.5 . . ?
C117 C120 H129 109.5 . . ?
H127 C120 H129 109.5 . . ?
H128 C120 H129 109.5 . . ?
O108 C121 C124 108.3(7) . . ?
O108 C121 C122 112.5(7) . . ?
C124 C121 C122 116.1(10) . . ?
O108 C121 C123 106.2(7) . . ?
C124 C121 C123 109.7(11) . . ?
C122 C121 C123 103.4(10) . . ?
C121 C122 H12Y 109.5 . . ?
C121 C122 H12Z 109.5 . . ?
H12Y C122 H12Z 109.5 . . ?
C121 C122 H12$ 109.5 . . ?
H12Y C122 H12$ 109.5 . . ?
H12Z C122 H12$ 109.5 . . ?
C121 C123 H121 109.5 . . ?
C121 C123 H122 109.5 . . ?
H121 C123 H122 109.5 . . ?
C121 C123 H123 109.5 . . ?
H121 C123 H123 109.5 . . ?
H122 C123 H123 109.5 . . ?
C121 C124 H124 109.5 . . ?
C121 C124 H125 109.5 . . ?
H124 C124 H125 109.5 . . ?
C121 C124 H126 109.5 . . ?
H124 C124 H126 109.5 . . ?
H125 C124 H126 109.5 . . ?
C12D C125 O110 107.9(18) . . ?
O110 C125 C128 108.3(6) . . ?
O110 C125 C126 108.0(7) . . ?
C128 C125 C126 115.1(11) . . ?
C12D C125 C12B 108(3) . . ?
O110 C125 C12B 109.9(15) . . ?
O110 C125 C127 109.2(7) . . ?
C128 C125 C127 108.4(9) . . ?
C126 C125 C127 107.7(11) . . ?
C12D C125 C12C 125(3) . . ?
O110 C125 C12C 100.5(14) . . ?
C12B C125 C12C 104(3) . . ?
O111 C129 C132 105.0(6) . . ?
O111 C129 C131 110.1(6) . . ?
C132 C129 C131 112.9(8) . . ?
O111 C129 C130 107.2(6) . . ?
C132 C129 C130 111.3(8) . . ?
C131 C129 C130 110.1(8) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C131 H13D 109.5 . . ?
C129 C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
C129 C131 H13F 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C129 C132 H13G 109.5 . . ?
C129 C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
C129 C132 H13I 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C136 C133 O112 113.2(8) . . ?
C13A C133 O112 113.6(19) . . ?
C13A C133 C13B 120(2) . . ?
O112 C133 C13B 112(2) . . ?
C136 C133 C134 112.2(11) . . ?
O112 C133 C134 106.7(6) . . ?
C136 C133 C135 108.7(12) . . ?
O112 C133 C135 99.1(10) . . ?
C134 C133 C135 116.4(10) . . ?
C13A C133 C15A 102(3) . . ?
O112 C133 C15A 95.2(19) . . ?
C13B C133 C15A 111(3) . . ?
C138 C137 O113 106.6(7) . . ?
C138 C137 H13J 110.4 . . ?
O113 C137 H13J 110.4 . . ?
C138 C137 H13K 110.4 . . ?
O113 C137 H13K 110.4 . . ?
H13J C137 H13K 108.6 . . ?
C137 C138 C139 107.6(7) . . ?
C137 C138 H13L 110.2 . . ?
C139 C138 H13L 110.2 . . ?
C137 C138 H13M 110.2 . . ?
C139 C138 H13M 110.2 . . ?
H13L C138 H13M 108.5 . . ?
C138 C139 C140 104.2(7) . . ?
C138 C139 H13N 110.9 . . ?
C140 C139 H13N 110.9 . . ?
C138 C139 H13O 110.9 . . ?
C140 C139 H13O 110.9 . . ?
H13N C139 H13O 108.9 . . ?
O113 C140 C139 105.9(7) . . ?
O113 C140 H14A 110.5 . . ?
C139 C140 H14A 110.5 . . ?
O113 C140 H14B 110.5 . . ?
C139 C140 H14B 110.5 . . ?
H14A C140 H14B 108.7 . . ?
O114 C141 C142 105.5(10) . . ?
O114 C141 C14B 101.5(16) . . ?
O114 C141 H14C 110.7 . . ?
C142 C141 H14C 110.7 . . ?
O114 C141 H14D 110.7 . . ?
C142 C141 H14D 110.6 . . ?
H14C C141 H14D 108.8 . . ?
O114 C141 H14E 111.5 . . ?
C14B C141 H14E 111.5 . . ?
O114 C141 H14F 111.5 . . ?
C14B C141 H14F 111.5 . . ?
H14E C141 H14F 109.3 . . ?
C14B C143 C144 109.0(15) . . ?
C144 C143 C142 104.9(12) . . ?
C144 C143 H14S 110.8 . . ?
C142 C143 H14S 110.8 . . ?
C144 C143 H14T 110.8 . . ?
C142 C143 H14T 110.8 . . ?
H14S C143 H14T 108.8 . . ?
C14B C143 H14U 109.9 . . ?
C144 C143 H14U 109.9 . . ?
C14B C143 H14V 109.9 . . ?
C144 C143 H14V 109.9 . . ?
H14U C143 H14V 108.3 . . ?
C143 C144 O114 106.9(8) . . ?
C143 C144 H14G 110.3 . . ?
O114 C144 H14G 110.3 . . ?
C143 C144 H14H 110.3 . . ?
O114 C144 H14H 110.3 . . ?
H14G C144 H14H 108.6 . . ?
Si1 O1 Ce1 165.1(3) . . ?
C9 O4 Si1 135.9(5) . . ?
Si2 O5 Ce1 170.6(3) . . ?
C13 O6 Si2 132.5(5) . . ?
C17 O7 Si2 134.9(4) . . ?
C21 O8 Si2 133.8(4) . . ?
Si3 O9 Ce1 172.7(2) . . ?
C33 O10 Si3 133.1(4) . . ?
C25 O11 Si3 130.7(5) . . ?
C29 O12 Si3 133.6(4) . . ?
C40 O13 C37 110.1(5) . . ?
C40 O13 Ce1 126.2(4) . . ?
C37 O13 Ce1 123.7(4) . . ?
C41 O14 C44 109.4(7) . . ?
C41 O14 C44A 97.6(13) . . ?
C41 O14 Ce1 122.0(4) . . ?
C44 O14 Ce1 128.6(6) . . ?
C44A O14 Ce1 121.3(12) . . ?
Si21 O101 Ce2 172.5(3) . . ?
C101 O102 Si21 131.0(5) . . ?
C105 O103 Si21 134.0(5) . . ?
C109 O104 Si21 133.7(4) . . ?
Si22 O105 Ce2 169.4(3) . . ?
C113 O106 Si22 136.1(4) . . ?
C117 O107 Si22 134.1(5) . . ?
C121 O108 Si22 134.5(4) . . ?
Si23 O109 Ce2 169.2(2) . . ?
C125 O110 Si23 133.9(4) . . ?
C129 O111 Si23 134.1(5) . . ?
C133 O112 Si23 131.9(4) . . ?
C140 O113 C137 109.6(5) . . ?
C140 O113 Ce2 123.2(4) . . ?
C137 O113 Ce2 127.2(4) . . ?
C141 O114 C144 109.5(5) . . ?
C141 O114 Ce2 118.8(4) . . ?
C144 O114 Ce2 131.3(4) . . ?
O2A Si1 O1 119.7(4) . . ?
O3 Si1 O1 120.3(4) . . ?
O2A Si1 O4 120.5(4) . . ?
O3 Si1 O4 120.8(4) . . ?
O1 Si1 O4 106.9(2) . . ?
O2A Si1 O3A 103.5(5) . . ?
O1 Si1 O3A 104.4(4) . . ?
O4 Si1 O3A 98.2(4) . . ?
O3 Si1 O2 103.1(5) . . ?
O1 Si1 O2 104.7(3) . . ?
O4 Si1 O2 96.8(4) . . ?
O7 Si2 O5 113.1(2) . . ?
O7 Si2 O6 113.0(3) . . ?
O5 Si2 O6 104.6(2) . . ?
O7 Si2 O8 106.2(3) . . ?
O5 Si2 O8 113.1(2) . . ?
O6 Si2 O8 106.8(3) . . ?
O9 Si3 O11 105.6(2) . . ?
O9 Si3 O10 113.4(2) . . ?
O11 Si3 O10 106.3(2) . . ?
O9 Si3 O12 111.8(2) . . ?
O11 Si3 O12 113.4(2) . . ?
O10 Si3 O12 106.3(2) . . ?
O104 Si21 O103 106.1(3) . . ?
O104 Si21 O102 106.0(2) . . ?
O103 Si21 O102 112.9(2) . . ?
O104 Si21 O101 112.9(2) . . ?
O103 Si21 O101 112.7(2) . . ?
O102 Si21 O101 106.2(2) . . ?
O105 Si22 O106 114.2(2) . . ?
O105 Si22 O108 106.3(2) . . ?
O106 Si22 O108 113.2(3) . . ?
O105 Si22 O107 112.0(2) . . ?
O106 Si22 O107 104.8(3) . . ?
O108 Si22 O107 106.1(3) . . ?
O110 Si23 O109 112.5(2) . . ?
O110 Si23 O112 106.7(2) . . ?
O109 Si23 O112 113.3(2) . . ?
O110 Si23 O111 113.1(2) . . ?
O109 Si23 O111 105.3(2) . . ?
O112 Si23 O111 105.9(2) . . ?
O9 Ce1 O5 99.75(15) . . ?
O9 Ce1 O1 105.64(15) . . ?
O5 Ce1 O1 99.57(15) . . ?
O9 Ce1 O13 90.08(16) . . ?
O5 Ce1 O13 81.56(15) . . ?
O1 Ce1 O13 163.70(17) . . ?
O9 Ce1 O14 165.23(16) . . ?
O5 Ce1 O14 85.29(17) . . ?
O1 Ce1 O14 87.01(17) . . ?
O13 Ce1 O14 76.85(17) . . ?
O9 Ce1 Cl1 91.92(11) . . ?
O5 Ce1 Cl1 157.87(12) . . ?
O1 Ce1 Cl1 95.23(11) . . ?
O13 Ce1 Cl1 79.67(12) . . ?
O14 Ce1 Cl1 79.12(12) . . ?
O101 Ce2 O109 100.37(15) . . ?
O101 Ce2 O105 104.81(15) . . ?
O109 Ce2 O105 99.01(15) . . ?
O101 Ce2 O113 90.64(14) . . ?
O109 Ce2 O113 80.73(14) . . ?
O105 Ce2 O113 164.27(15) . . ?
O101 Ce2 O114 165.79(15) . . ?
O109 Ce2 O114 85.03(16) . . ?
O105 Ce2 O114 87.12(15) . . ?
O113 Ce2 O114 77.18(14) . . ?
O101 Ce2 Cl5 91.48(12) . . ?
O109 Ce2 Cl5 158.47(11) . . ?
O105 Ce2 Cl5 95.19(12) . . ?
O113 Ce2 Cl5 81.23(11) . . ?
O114 Ce2 Cl5 79.59(12) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C141 C142 C143 105.9(13) . . ?
C141 C142 H14L 110.5 . . ?
C143 C142 H14L 110.5 . . ?
C141 C142 H14M 110.6 . . ?
C143 C142 H14M 110.6 . . ?
H14L C142 H14M 108.7 . . ?
C133 C136 H134 109.5 . . ?
C133 C136 H135 109.5 . . ?
H134 C136 H135 109.5 . . ?
C133 C136 H136 109.5 . . ?
H134 C136 H136 109.5 . . ?
H135 C136 H136 109.5 . . ?
C133 C135 H13P 109.5 . . ?
C133 C135 H13Q 109.5 . . ?
H13P C135 H13Q 109.5 . . ?
C133 C135 H13R 109.5 . . ?
H13P C135 H13R 109.5 . . ?
H13Q C135 H13R 109.5 . . ?
C133 C134 H13S 109.5 . . ?
C133 C134 H13T 109.5 . . ?
H13S C134 H13T 109.5 . . ?
C133 C134 H13U 109.5 . . ?
H13S C134 H13U 109.5 . . ?
H13T C134 H13U 109.5 . . ?
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 109.4 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C133 C13B H13V 109.5 . . ?
C133 C13B H13W 109.5 . . ?
H13V C13B H13W 109.5 . . ?
C133 C13B H13X 109.5 . . ?
H13V C13B H13X 109.5 . . ?
H13W C13B H13X 109.5 . . ?
C133 C13A H13Y 109.5 . . ?
C133 C13A H13Z 109.5 . . ?
H13Y C13A H13Z 109.5 . . ?
C133 C13A H13$ 109.5 . . ?
H13Y C13A H13$ 109.5 . . ?
H13Z C13A H13$ 109.5 . . ?
C133 C15A H131 109.5 . . ?
C133 C15A H132 109.5 . . ?
H131 C15A H132 109.5 . . ?
C133 C15A H133 109.5 . . ?
H131 C15A H133 109.5 . . ?
H132 C15A H133 109.5 . . ?
C143 C14B C141 102.5(17) . . ?
C143 C14B H14Q 111.3 . . ?
C141 C14B H14Q 111.3 . . ?
C143 C14B H14R 111.3 . . ?
C141 C14B H14R 111.3 . . ?
H14Q C14B H14R 109.2 . . ?
C1 O2 Si1 133.2(7) . . ?
C1 C2 C4 46.2(9) . . ?
C1 C2 H2A 109.5 . . ?
C4 C2 H2A 77.2 . . ?
C1 C2 H2B 109.5 . . ?
C4 C2 H2B 91.0 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C4 C2 H2C 153.8 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C4 C2 49.4(10) . . ?
C1 C4 H4A 109.5 . . ?
C2 C4 H4A 123.3 . . ?
C1 C4 H4B 109.5 . . ?
C2 C4 H4B 60.1 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C2 C4 H4C 126.9 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 O2A C1 135.6(8) . . ?
C1 C2A H2A1 109.5 . . ?
C1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1 C4A H4A1 109.5 . . ?
C1 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C1 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C5 C7 H7A1 109.5 . . ?
C5 C7 H7A2 109.5 . . ?
H7A1 C7 H7A2 109.5 . . ?
C5 C7 H7A3 109.5 . . ?
H7A1 C7 H7A3 109.5 . . ?
H7A2 C7 H7A3 109.5 . . ?
C5 C8A H8A1 109.5 . . ?
C5 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C5 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C5 O3 Si1 133.9(7) . . ?
C5 O3A Si1 131.6(8) . . ?
C5 C7A H7A 109.5 . . ?
C5 C7A H7B 109.5 . . ?
H7A C7A H7B 109.5 . . ?
C5 C7A H7C 109.5 . . ?
H7A C7A H7C 109.5 . . ?
H7B C7A 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 . . ?
C202 O201 C205 111(2) . . ?
O201 C202 C203 107(2) . . ?
O201 C202 H20G 110.2 . . ?
C203 C202 H20G 110.2 . . ?
O201 C202 H20H 110.2 . . ?
C203 C202 H20H 110.2 . . ?
H20G C202 H20H 108.5 . . ?
C204 C203 C202 107(2) . . ?
C204 C203 H20I 110.4 . . ?
C202 C203 H20I 110.4 . . ?
C204 C203 H20J 110.4 . . ?
C202 C203 H20J 110.4 . . ?
H20I C203 H20J 108.6 . . ?
C203 C204 C205 104(2) . . ?
C203 C204 H20K 110.9 . . ?
C205 C204 H20K 110.9 . . ?
C203 C204 H20L 110.9 . . ?
C205 C204 H20L 110.9 . . ?
H20K C204 H20L 108.9 . . ?
O201 C205 C204 108(2) . . ?
O201 C205 H20M 110.2 . . ?
C204 C205 H20M 110.2 . . ?
O201 C205 H20N 110.2 . . ?
C204 C205 H20N 110.2 . . ?
H20M C205 H20N 108.5 . . ?
C305 O301 C302 104(2) . . ?
O301 C302 C303 101.3(17) . . ?
O301 C302 H30D 111.5 . . ?
C303 C302 H30D 111.5 . . ?
O301 C302 H30E 111.5 . . ?
C303 C302 H30E 111.5 . . ?
H30D C302 H30E 109.3 . . ?
C304 C303 C302 100.4(17) . . ?
C304 C303 H30F 111.7 . . ?
C302 C303 H30F 111.7 . . ?
C304 C303 H30G 111.7 . . ?
C302 C303 H30G 111.7 . . ?
H30F C303 H30G 109.5 . . ?
C303 C304 C305 107.8(13) . . ?
C303 C304 H30H 110.1 . . ?
C305 C304 H30H 110.1 . . ?
C303 C304 H30I 110.1 . . ?
C305 C304 H30I 110.1 . . ?
H30H C304 H30I 108.5 . . ?
O301 C305 C304 103.7(17) . . ?
O301 C305 H30J 111.0 . . ?
C304 C305 H30J 111.0 . . ?
O301 C305 H30K 111.0 . . ?
C304 C305 H30K 111.0 . . ?
H30J C305 H30K 109.0 . . ?

_refine_diff_density_max         0.595
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.071


_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_1a_jfr102a_0m
_database_code_depnum_ccdc_archive 'CCDC 1567503'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H121 Ce O17 Si3'
_chemical_formula_weight         1290.91

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'
Ce Ce -0.2486 2.6331 '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                   16.6416(9)
_cell_length_b                   22.8253(13)
_cell_length_c                   18.8236(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.368(3)
_cell_angle_gamma                90
_cell_volume                     7144.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9145
_cell_measurement_theta_min      2.697
_cell_measurement_theta_max      29.04
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_F_000             2772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.264
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_T_max  0.7250
_exptl_absorpt_process_details   sadabs

_exptl_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 DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            166796
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.403
_diffrn_reflns_theta_max         29.159
_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             19243
_reflns_number_gt                15684
_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       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0342P)²+8.4412P] 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         19243
_refine_ls_number_parameters     823
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.005
_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 0.96225(13) 0.59020(10) 0.69957(13) 0.0199(5) Uani 1 1 d . . . . .
C2 C 0.95726(14) 0.65666(11) 0.70696(14) 0.0239(5) Uani 1 1 d . . . . .
H2A H 0.9505 0.6744 0.6597 0.036 Uiso 1 1 calc R U . . .
H2B H 1.0068 0.6713 0.7306 0.036 Uiso 1 1 calc R U . . .
H2C H 0.9112 0.6669 0.7353 0.036 Uiso 1 1 calc R U . . .
C3 C 0.97211(16) 0.56047(13) 0.77176(14) 0.0310(6) Uani 1 1 d . . . . .
H3A H 0.9250 0.5687 0.7996 0.046 Uiso 1 1 calc R U . . .
H3B H 1.0205 0.5755 0.7970 0.046 Uiso 1 1 calc R U . . .
H3C H 0.9772 0.5181 0.7651 0.046 Uiso 1 1 calc R U . . .
C4 C 1.03226(14) 0.57330(12) 0.65354(14) 0.0279(6) Uani 1 1 d . . . . .
H4A H 1.0339 0.5306 0.6482 0.042 Uiso 1 1 calc R U . . .
H4B H 1.0829 0.5869 0.6763 0.042 Uiso 1 1 calc R U . . .
H4C H 1.0249 0.5915 0.6066 0.042 Uiso 1 1 calc R U . . .
C5 C 0.71949(14) 0.61393(11) 0.79417(13) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.63810(15) 0.59833(14) 0.75855(15) 0.0335(6) Uani 1 1 d . . . . .
H6A H 0.6348 0.6145 0.7103 0.050 Uiso 1 1 calc R U . . .
H6B H 0.5949 0.6148 0.7862 0.050 Uiso 1 1 calc R U . . .
H6C H 0.6324 0.5556 0.7563 0.050 Uiso 1 1 calc R U . . .
C7 C 0.73009(18) 0.68013(12) 0.79855(16) 0.0342(6) Uani 1 1 d . . . . .
H7A H 0.7831 0.6892 0.8203 0.051 Uiso 1 1 calc R U . . .
H7B H 0.6882 0.6969 0.8275 0.051 Uiso 1 1 calc R U . . .
H7C H 0.7257 0.6969 0.7506 0.051 Uiso 1 1 calc R U . . .
C8 C 0.72780(17) 0.58628(13) 0.86769(14) 0.0335(6) Uani 1 1 d . . . . .
H8A H 0.7200 0.5438 0.8637 0.050 Uiso 1 1 calc R U . . .
H8B H 0.6872 0.6028 0.8981 0.050 Uiso 1 1 calc R U . . .
H8C H 0.7816 0.5944 0.8886 0.050 Uiso 1 1 calc R U . . .
C9 C 0.74433(15) 0.47272(10) 0.64147(14) 0.0247(5) Uani 1 1 d . . . . .
C10 C 0.8050(2) 0.44521(12) 0.59352(18) 0.0415(8) Uani 1 1 d . . . . .
H10A H 0.7899 0.4540 0.5438 0.062 Uiso 1 1 calc R U . . .
H10B H 0.8056 0.4027 0.6006 0.062 Uiso 1 1 calc R U . . .
H10C H 0.8585 0.4612 0.6052 0.062 Uiso 1 1 calc R U . . .
C11 C 0.65961(18) 0.45234(13) 0.62082(17) 0.0375(7) Uani 1 1 d . . . . .
H11A H 0.6215 0.4702 0.6526 0.056 Uiso 1 1 calc R U . . .
H11B H 0.6567 0.4096 0.6248 0.056 Uiso 1 1 calc R U . . .
H11C H 0.6460 0.4640 0.5717 0.056 Uiso 1 1 calc R U . . .
C12 C 0.76510(17) 0.45685(11) 0.71866(15) 0.0310(6) Uani 1 1 d . . . . .
H12A H 0.8192 0.4712 0.7319 0.046 Uiso 1 1 calc R U . . .
H12B H 0.7635 0.4142 0.7243 0.046 Uiso 1 1 calc R U . . .
H12C H 0.7260 0.4750 0.7494 0.046 Uiso 1 1 calc R U . . .
C13 C 1.11429(14) 0.75470(12) 0.54118(14) 0.0248(5) Uani 1 1 d . . . . .
C14 C 1.13775(17) 0.73024(15) 0.61382(16) 0.0382(7) Uani 1 1 d . . . . .
H14A H 1.1134 0.7541 0.6505 0.057 Uiso 1 1 calc R U . . .
H14B H 1.1964 0.7310 0.6208 0.057 Uiso 1 1 calc R U . . .
H14C H 1.1186 0.6898 0.6172 0.057 Uiso 1 1 calc R U . . .
C15 C 1.14619(18) 0.71615(19) 0.48292(19) 0.0550(10) Uani 1 1 d . . . . .
H15A H 1.1226 0.6769 0.4860 0.083 Uiso 1 1 calc R U . . .
H15B H 1.2049 0.7133 0.4887 0.083 Uiso 1 1 calc R U . . .
H15C H 1.1317 0.7333 0.4364 0.083 Uiso 1 1 calc R U . . .
C16 C 1.14627(17) 0.81698(15) 0.5350(2) 0.0501(9) Uani 1 1 d . . . . .
H16A H 1.1334 0.8320 0.4871 0.075 Uiso 1 1 calc R U . . .
H16B H 1.2047 0.8169 0.5438 0.075 Uiso 1 1 calc R U . . .
H16C H 1.1212 0.8420 0.5702 0.075 Uiso 1 1 calc R U . . .
C17 C 0.93913(14) 0.84336(11) 0.69283(13) 0.0227(5) Uani 1 1 d . . . . .
C18 C 0.93387(19) 0.90800(12) 0.67384(16) 0.0361(7) Uani 1 1 d . . . . .
H18A H 0.9880 0.9233 0.6669 0.054 Uiso 1 1 calc R U . . .
H18B H 0.9094 0.9295 0.7125 0.054 Uiso 1 1 calc R U . . .
H18C H 0.9008 0.9129 0.6299 0.054 Uiso 1 1 calc R U . . .
C19 C 0.98895(18) 0.83420(15) 0.76123(14) 0.0371(7) Uani 1 1 d . . . . .
H19A H 0.9928 0.7922 0.7716 0.056 Uiso 1 1 calc R U . . .
H19B H 0.9632 0.8542 0.8004 0.056 Uiso 1 1 calc R U . . .
H19C H 1.0430 0.8503 0.7559 0.056 Uiso 1 1 calc R U . . .
C20 C 0.85542(16) 0.81732(13) 0.70073(15) 0.0321(6) Uani 1 1 d . . . . .
H20A H 0.8219 0.8258 0.6579 0.048 Uiso 1 1 calc R U . . .
H20B H 0.8308 0.8346 0.7422 0.048 Uiso 1 1 calc R U . . .
H20C H 0.8598 0.7748 0.7071 0.048 Uiso 1 1 calc R U . . .
C21 C 0.94301(15) 0.87745(11) 0.44321(13) 0.0250(5) Uani 1 1 d . . . . .
C22 C 0.96793(19) 0.83020(13) 0.39139(14) 0.0355(6) Uani 1 1 d . . . . .
H22A H 1.0266 0.8258 0.3943 0.053 Uiso 1 1 calc R U . . .
H22B H 0.9506 0.8415 0.3429 0.053 Uiso 1 1 calc R U . . .
H22C H 0.9427 0.7930 0.4036 0.053 Uiso 1 1 calc R U . . .
C23 C 0.98716(19) 0.93393(13) 0.42862(17) 0.0400(7) Uani 1 1 d . . . . .
H23A H 0.9687 0.9647 0.4603 0.060 Uiso 1 1 calc R U . . .
H23B H 0.9763 0.9457 0.3791 0.060 Uiso 1 1 calc R U . . .
H23C H 1.0451 0.9279 0.4370 0.060 Uiso 1 1 calc R U . . .
C24 C 0.85280(16) 0.88737(14) 0.43734(16) 0.0355(6) Uani 1 1 d . . . . .
H24A H 0.8249 0.8506 0.4473 0.053 Uiso 1 1 calc R U . . .
H24B H 0.8374 0.9006 0.3892 0.053 Uiso 1 1 calc R U . . .
H24C H 0.8378 0.9172 0.4718 0.053 Uiso 1 1 calc R U . . .
C25 C 0.53323(17) 0.79795(12) 0.70362(13) 0.0282(6) Uani 1 1 d . . . . .
C26 C 0.6097(2) 0.81043(16) 0.74777(17) 0.0451(8) Uani 1 1 d . . . . .
H26A H 0.6561 0.7954 0.7230 0.068 Uiso 1 1 calc R U . . .
H26B H 0.6069 0.7911 0.7941 0.068 Uiso 1 1 calc R U . . .
H26C H 0.6155 0.8528 0.7547 0.068 Uiso 1 1 calc R U . . .
C27 C 0.5220(3) 0.73239(14) 0.69296(18) 0.0509(9) Uani 1 1 d . . . . .
H27A H 0.4731 0.7252 0.6635 0.076 Uiso 1 1 calc R U . . .
H27B H 0.5172 0.7134 0.7393 0.076 Uiso 1 1 calc R U . . .
H27C H 0.5685 0.7163 0.6693 0.076 Uiso 1 1 calc R U . . .
C28 C 0.4617(2) 0.82527(18) 0.73867(18) 0.0546(10) Uani 1 1 d . . . . .
H28A H 0.4692 0.8678 0.7419 0.082 Uiso 1 1 calc R U . . .
H28B H 0.4573 0.8090 0.7865 0.082 Uiso 1 1 calc R U . . .
H28C H 0.4124 0.8167 0.7102 0.082 Uiso 1 1 calc R U . . .
C29 C 0.62456(17) 0.92344(11) 0.54191(14) 0.0293(6) Uani 1 1 d . . . . .
C30 C 0.6997(2) 0.91290(13) 0.58840(16) 0.0399(7) Uani 1 1 d . . . . .
H30A H 0.6858 0.8908 0.6308 0.060 Uiso 1 1 calc R U . . .
H30B H 0.7234 0.9506 0.6028 0.060 Uiso 1 1 calc R U . . .
H30C H 0.7386 0.8905 0.5617 0.060 Uiso 1 1 calc R U . . .
C31 C 0.64512(19) 0.95561(12) 0.47377(15) 0.0352(6) Uani 1 1 d . . . . .
H31A H 0.6869 0.9339 0.4496 0.053 Uiso 1 1 calc R U . . .
H31B H 0.6648 0.9950 0.4857 0.053 Uiso 1 1 calc R U . . .
H31C H 0.5969 0.9585 0.4423 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5624(3) 0.95822(14) 0.58126(18) 0.0549(11) Uani 1 1 d . . . . .
H32A H 0.5139 0.9632 0.5505 0.082 Uiso 1 1 calc R U . . .
H32B H 0.5845 0.9968 0.5941 0.082 Uiso 1 1 calc R U . . .
H32C H 0.5488 0.9371 0.6245 0.082 Uiso 1 1 calc R U . . .
C33 C 0.44045(15) 0.78574(16) 0.47718(15) 0.0381(7) Uani 1 1 d . . . . .
C34 C 0.3966(2) 0.7290(2) 0.4605(2) 0.0656(12) Uani 1 1 d . . . . .
H34A H 0.4297 0.7043 0.4307 0.098 Uiso 1 1 calc R U . . .
H34B H 0.3454 0.7375 0.4350 0.098 Uiso 1 1 calc R U . . .
H34C H 0.3863 0.7084 0.5049 0.098 Uiso 1 1 calc R U . . .
C35 C 0.39239(19) 0.8258(2) 0.52350(19) 0.0623(12) Uani 1 1 d . . . . .
H35A H 0.3816 0.8058 0.5682 0.093 Uiso 1 1 calc R U . . .
H35B H 0.3414 0.8358 0.4986 0.093 Uiso 1 1 calc R U . . .
H35C H 0.4231 0.8616 0.5337 0.093 Uiso 1 1 calc R U . . .
C36 C 0.45816(18) 0.81741(17) 0.40796(16) 0.0441(8) Uani 1 1 d . . . . .
H36A H 0.4911 0.8522 0.4187 0.066 Uiso 1 1 calc R U . . .
H36B H 0.4075 0.8293 0.3838 0.066 Uiso 1 1 calc R U . . .
H36C H 0.4873 0.7910 0.3770 0.066 Uiso 1 1 calc R U . . .
C37 C 0.67413(16) 0.78485(13) 0.38787(14) 0.0310(6) Uani 1 1 d . U . . .
H37A H 0.6731 0.8186 0.4208 0.037 Uiso 0.484(14) 1 calc R U P A 1
H37B H 0.6211 0.7651 0.3873 0.037 Uiso 0.484(14) 1 calc R U P A 1
H37C H 0.6856 0.8246 0.4069 0.037 Uiso 0.516(14) 1 calc R U P A 2
H37D H 0.6219 0.7714 0.4052 0.037 Uiso 0.516(14) 1 calc R U P A 2
C40 C 0.78169(17) 0.72788(13) 0.34751(14) 0.0321(6) Uani 1 1 d . U . . .
H40A H 0.7651 0.6884 0.3307 0.038 Uiso 0.484(14) 1 calc R U P A 1
H40B H 0.8403 0.7275 0.3591 0.038 Uiso 0.484(14) 1 calc R U P A 1
H40C H 0.7903 0.6850 0.3463 0.038 Uiso 0.516(14) 1 calc R U P A 2
H40D H 0.8346 0.7477 0.3477 0.038 Uiso 0.516(14) 1 calc R U P A 2
C41 C 0.62347(18) 0.63062(14) 0.41620(15) 0.0375(7) Uani 1 1 d . . . . .
H41A H 0.6689 0.6267 0.3842 0.045 Uiso 1 1 calc R U . . .
H41B H 0.5867 0.6616 0.3974 0.045 Uiso 1 1 calc R U . . .
C42 C 0.5800(2) 0.57367(16) 0.4229(2) 0.0546(9) Uani 1 1 d . . . . .
H42A H 0.6178 0.5402 0.4235 0.065 Uiso 1 1 calc R U . . .
H42B H 0.5394 0.5683 0.3834 0.065 Uiso 1 1 calc R U . . .
C43 C 0.5407(2) 0.57970(16) 0.4928(2) 0.0530(9) Uani 1 1 d . . . . .
H43A H 0.5371 0.5412 0.5166 0.064 Uiso 1 1 calc R U . . .
H43B H 0.4859 0.5962 0.4859 0.064 Uiso 1 1 calc R U . . .
C44 C 0.59441(16) 0.62099(12) 0.53622(15) 0.0311(6) Uani 1 1 d . . . . .
H44A H 0.5624 0.6531 0.5562 0.037 Uiso 1 1 calc R U . . .
H44B H 0.6224 0.5998 0.5758 0.037 Uiso 1 1 calc R U . . .
C45 C 0.92834(15) 0.64448(11) 0.46303(15) 0.0282(6) Uani 1 1 d . . . . .
H45A H 0.9538 0.6565 0.5092 0.034 Uiso 1 1 calc R U . . .
H45B H 0.9401 0.6745 0.4270 0.034 Uiso 1 1 calc R U . . .
C46 C 0.95937(16) 0.58520(11) 0.44090(15) 0.0280(6) Uani 1 1 d . . . . .
H46A H 1.0152 0.5786 0.4593 0.034 Uiso 1 1 calc R U . . .
H46B H 0.9571 0.5808 0.3885 0.034 Uiso 1 1 calc R U . . .
C47 C 0.90085(16) 0.54390(11) 0.47552(14) 0.0277(5) Uani 1 1 d . . . . .
H47A H 0.8991 0.5053 0.4515 0.033 Uiso 1 1 calc R U . . .
H47B H 0.9153 0.5383 0.5266 0.033 Uiso 1 1 calc R U . . .
C48 C 0.82142(15) 0.57603(10) 0.46514(13) 0.0229(5) Uani 1 1 d . . . . .
H48A H 0.7954 0.5664 0.4184 0.028 Uiso 1 1 calc R U . . .
H48B H 0.7844 0.5655 0.5029 0.028 Uiso 1 1 calc R U . . .
O16 O 0.8240(5) 0.9159(3) 0.2330(4) 0.096(2) Uani 0.552(8) 1 d D U P B 1
C49 C 0.8956(5) 0.9465(4) 0.2176(5) 0.084(2) Uani 0.552(8) 1 d D U P B 1
H49A H 0.9367 0.9406 0.2565 0.101 Uiso 0.552(8) 1 calc R U P B 1
H49B H 0.8844 0.9890 0.2134 0.101 Uiso 0.552(8) 1 calc R U P B 1
C50 C 0.9262(6) 0.9234(5) 0.1484(5) 0.080(2) Uani 0.552(8) 1 d D U P B 1
H50A H 0.9619 0.9523 0.1264 0.096 Uiso 0.552(8) 1 calc R U P B 1
H50B H 0.9561 0.8862 0.1561 0.096 Uiso 0.552(8) 1 calc R U P B 1
C51 C 0.8507(6) 0.9136(6) 0.1025(6) 0.100(3) Uani 0.552(8) 1 d D U P B 1
H51A H 0.8587 0.8858 0.0630 0.120 Uiso 0.552(8) 1 calc R U P B 1
H51B H 0.8265 0.9505 0.0841 0.120 Uiso 0.552(8) 1 calc R U P B 1
C52 C 0.8043(8) 0.8867(5) 0.1632(5) 0.104(3) Uani 0.552(8) 1 d D U P B 1
H52A H 0.7458 0.8903 0.1520 0.125 Uiso 0.552(8) 1 calc R U P B 1
H52B H 0.8173 0.8445 0.1671 0.125 Uiso 0.552(8) 1 calc R U P B 1
O16A O 0.7707(6) 0.9084(5) 0.1929(6) 0.120(3) Uani 0.448(8) 1 d D U P B 2
C49A C 0.8545(6) 0.8999(8) 0.2245(8) 0.097(3) Uani 0.448(8) 1 d D U P B 2
H49C H 0.8599 0.9218 0.2698 0.116 Uiso 0.448(8) 1 calc R U P B 2
H49D H 0.8628 0.8579 0.2352 0.116 Uiso 0.448(8) 1 calc R U P B 2
C50A C 0.9174(8) 0.9199(7) 0.1768(7) 0.092(3) Uani 0.448(8) 1 d D U P B 2
H50C H 0.9694 0.8991 0.1836 0.110 Uiso 0.448(8) 1 calc R U P B 2
H50D H 0.9250 0.9629 0.1758 0.110 Uiso 0.448(8) 1 calc R U P B 2
C51A C 0.8644(8) 0.8966(7) 0.1175(8) 0.104(3) Uani 0.448(8) 1 d D U P B 2
H51C H 0.8620 0.8534 0.1213 0.125 Uiso 0.448(8) 1 calc R U P B 2
H51D H 0.8885 0.9063 0.0717 0.125 Uiso 0.448(8) 1 calc R U P B 2
C52A C 0.7798(7) 0.9209(6) 0.1171(6) 0.107(4) Uani 0.448(8) 1 d D U P B 2
H52C H 0.7772 0.9632 0.1059 0.128 Uiso 0.448(8) 1 calc R U P B 2
H52D H 0.7415 0.8987 0.0857 0.128 Uiso 0.448(8) 1 calc R U P B 2
O1 O 0.77353(9) 0.64682(7) 0.62924(8) 0.0188(3) Uani 1 1 d . . . . .
O2 O 0.89117(9) 0.56763(7) 0.66275(8) 0.0178(3) Uani 1 1 d . . . . .
O3 O 0.78374(9) 0.58983(7) 0.75491(8) 0.0185(3) Uani 1 1 d . . . . .
O4 O 0.74416(10) 0.53518(7) 0.63069(9) 0.0201(3) Uani 1 1 d . . . . .
O5 O 0.87445(9) 0.76649(7) 0.54098(9) 0.0198(3) Uani 1 1 d . . . . .
O6 O 1.02864(9) 0.75329(7) 0.53096(9) 0.0203(3) Uani 1 1 d . . . . .
O7 O 0.98100(9) 0.81214(7) 0.63927(8) 0.0200(3) Uani 1 1 d . . . . .
O8 O 0.96550(10) 0.86115(7) 0.51510(9) 0.0214(3) Uani 1 1 d . . . . .
O9 O 0.65907(9) 0.77017(7) 0.57274(9) 0.0186(3) Uani 1 1 d . . . . .
O10 O 0.53877(10) 0.82684(8) 0.63667(9) 0.0238(4) Uani 1 1 d . . . . .
O11 O 0.58960(10) 0.86878(7) 0.51900(9) 0.0219(3) Uani 1 1 d . . . . .
O12 O 0.51576(10) 0.76869(8) 0.51275(9) 0.0251(4) Uani 1 1 d . . . . .
O13 O 0.73768(10) 0.74452(8) 0.40913(9) 0.0238(4) Uani 1 1 d . . . . .
O14 O 0.65199(10) 0.64406(8) 0.48742(9) 0.0245(4) Uani 1 1 d . . . . .
O15 O 0.84210(9) 0.63775(7) 0.46898(9) 0.0206(3) Uani 1 1 d . . . . .
O17 O 0.8075(2) 0.54694(19) 0.2649(2) 0.1058(11) Uani 1 1 d . U . . .
Ce1 Ce 0.76142(2) 0.71276(2) 0.54112(2) 0.01252(4) Uani 1 1 d . . . . .
Si1 Si 0.79719(4) 0.58770(3) 0.66924(3) 0.01524(12) Uani 1 1 d . . . . .
Si2 Si 0.95811(4) 0.79807(3) 0.55575(3) 0.01628(12) Uani 1 1 d . . . . .
Si3 Si 0.57912(4) 0.80740(3) 0.56236(3) 0.01739(12) Uani 1 1 d . . . . .
C53 C 0.7312(10) 0.5706(7) 0.2721(10) 0.0445(19) Uani 0.398(8) 1 d . U P C 1
H53A H 0.7042 0.5495 0.3103 0.053 Uiso 0.398(8) 1 calc R U P C 1
H53B H 0.7367 0.6122 0.2866 0.053 Uiso 0.398(8) 1 calc R U P C 1
C54 C 0.6851(8) 0.5677(6) 0.2127(6) 0.0728(19) Uani 0.398(8) 1 d . U P C 1
H54A H 0.6653 0.6074 0.2002 0.087 Uiso 0.398(8) 1 calc R U P C 1
H54B H 0.6378 0.5427 0.2211 0.087 Uiso 0.398(8) 1 calc R U P C 1
C55 C 0.7269(7) 0.5447(5) 0.1552(6) 0.0592(18) Uani 0.398(8) 1 d . U P C 1
H55A H 0.7453 0.5763 0.1237 0.071 Uiso 0.398(8) 1 calc R U P C 1
H55B H 0.6929 0.5170 0.1268 0.071 Uiso 0.398(8) 1 calc R U P C 1
C56 C 0.7980(8) 0.5133(6) 0.1925(7) 0.067(2) Uani 0.398(8) 1 d . U P C 1
H56A H 0.8472 0.5167 0.1649 0.080 Uiso 0.398(8) 1 calc R U P C 1
H56B H 0.7860 0.4713 0.2002 0.080 Uiso 0.398(8) 1 calc R U P C 1
C53A C 0.7435(7) 0.5828(4) 0.2694(6) 0.0466(17) Uani 0.602(8) 1 d . U P C 2
H53C H 0.7576 0.6167 0.3003 0.056 Uiso 0.602(8) 1 calc R U P C 2
H53D H 0.6982 0.5616 0.2901 0.056 Uiso 0.602(8) 1 calc R U P C 2
C54A C 0.7215(5) 0.6022(3) 0.2006(4) 0.0634(15) Uani 0.602(8) 1 d . U P C 2
H54C H 0.7393 0.6431 0.1942 0.076 Uiso 0.602(8) 1 calc R U P C 2
H54D H 0.6622 0.6008 0.1931 0.076 Uiso 0.602(8) 1 calc R U P C 2
C55A C 0.7588(6) 0.5646(4) 0.1505(5) 0.0728(17) Uani 0.602(8) 1 d . U P C 2
H55C H 0.7198 0.5351 0.1318 0.087 Uiso 0.602(8) 1 calc R U P C 2
H55D H 0.7778 0.5879 0.1101 0.087 Uiso 0.602(8) 1 calc R U P C 2
C56A C 0.8196(6) 0.5388(5) 0.1840(5) 0.0738(18) Uani 0.602(8) 1 d . U P C 2
H56C H 0.8709 0.5568 0.1705 0.089 Uiso 0.602(8) 1 calc R U P C 2
H56D H 0.8207 0.4966 0.1718 0.089 Uiso 0.602(8) 1 calc R U P C 2
C38 C 0.6940(6) 0.8045(4) 0.3140(5) 0.0364(18) Uani 0.484(14) 1 d . U P A 1
H38A H 0.6476 0.7974 0.2806 0.044 Uiso 0.484(14) 1 calc R U P A 1
H38B H 0.7059 0.8470 0.3142 0.044 Uiso 0.484(14) 1 calc R U P A 1
C39 C 0.7615(5) 0.7729(4) 0.2922(4) 0.0331(16) Uani 0.484(14) 1 d . U P A 1
H39A H 0.8077 0.7997 0.2869 0.040 Uiso 0.484(14) 1 calc R U P A 1
H39B H 0.7492 0.7537 0.2459 0.040 Uiso 0.484(14) 1 calc R U P A 1
C38A C 0.6729(4) 0.7849(5) 0.3071(4) 0.039(2) Uani 0.516(14) 1 d . . P A 2
H38C H 0.6191 0.7731 0.2880 0.047 Uiso 0.516(14) 1 calc R U P A 2
H38D H 0.6842 0.8249 0.2897 0.047 Uiso 0.516(14) 1 calc R U P A 2
C39A C 0.7283(6) 0.7477(4) 0.2845(3) 0.040(2) Uani 0.516(14) 1 d . . P A 2
H39C H 0.7614 0.7673 0.2489 0.048 Uiso 0.516(14) 1 calc R U P A 2
H39D H 0.7017 0.7134 0.2616 0.048 Uiso 0.516(14) 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 O2 1.441(3) . ?
C1 C3 1.522(3) . ?
C1 C2 1.526(3) . ?
C1 C4 1.530(3) . ?
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 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O3 1.434(2) . ?
C5 C8 1.522(3) . ?
C5 C7 1.523(4) . ?
C5 C6 1.528(4) . ?
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 . ?
C9 O4 1.440(3) . ?
C9 C10 1.517(4) . ?
C9 C11 1.520(4) . ?
C9 C12 1.523(4) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O6 1.431(3) . ?
C13 C14 1.513(4) . ?
C13 C15 1.519(4) . ?
C13 C16 1.524(4) . ?
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 O7 1.438(3) . ?
C17 C19 1.517(4) . ?
C17 C18 1.520(4) . ?
C17 C20 1.527(4) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 O8 1.438(3) . ?
C21 C23 1.514(4) . ?
C21 C24 1.518(4) . ?
C21 C22 1.523(4) . ?
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 . ?
C25 O10 1.429(3) . ?
C25 C26 1.518(4) . ?
C25 C28 1.519(4) . ?
C25 C27 1.520(4) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O11 1.435(3) . ?
C29 C30 1.516(4) . ?
C29 C32 1.520(4) . ?
C29 C31 1.529(4) . ?
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 . ?
C33 O12 1.450(3) . ?
C33 C34 1.514(5) . ?
C33 C35 1.514(5) . ?
C33 C36 1.529(4) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O13 1.446(3) . ?
C37 C38 1.510(10) . ?
C37 C38A 1.519(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C40 O13 1.448(3) . ?
C40 C39 1.490(7) . ?
C40 C39A 1.522(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C41 O14 1.437(3) . ?
C41 C42 1.496(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.499(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.515(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O14 1.453(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O15 1.452(3) . ?
C45 C46 1.513(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.521(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.517(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 O15 1.451(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O16 C49 1.420(8) . ?
O16 C52 1.498(8) . ?
C49 C50 1.513(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.512(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.535(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O16A C52A 1.468(9) . ?
O16A C49A 1.505(9) . ?
C49A C50A 1.479(9) . ?
C49A C51A 2.03(2) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50A C51A 1.492(9) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C51A C52A 1.513(9) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
O1 Si1 1.5869(17) . ?
O1 Ce1 2.2427(16) . ?
O2 Si1 1.6391(16) . ?
O3 Si1 1.6380(16) . ?
O4 Si1 1.6400(17) . ?
O5 Si2 1.5823(17) . ?
O5 Ce1 2.2455(15) . ?
O6 Si2 1.6387(16) . ?
O7 Si2 1.6342(17) . ?
O8 Si2 1.6375(17) . ?
O9 Si3 1.5841(16) . ?
O9 Ce1 2.2487(15) . ?
O10 Si3 1.6375(17) . ?
O11 Si3 1.6344(18) . ?
O12 Si3 1.6381(19) . ?
O13 Ce1 2.6027(16) . ?
O14 Ce1 2.5778(16) . ?
O15 Ce1 2.5939(15) . ?
O17 C53A 1.349(11) . ?
O17 C53 1.393(17) . ?
O17 C56A 1.555(9) . ?
O17 C56 1.565(13) . ?
C53 C54 1.33(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.412(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.531(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C53A C54A 1.402(14) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A C55A 1.435(9) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55A C56A 1.310(12) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C38 C39 1.411(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38A C39A 1.336(11) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 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
O2 C1 C3 109.04(19) . . ?
O2 C1 C2 110.64(18) . . ?
C3 C1 C2 111.5(2) . . ?
O2 C1 C4 105.46(19) . . ?
C3 C1 C4 109.7(2) . . ?
C2 C1 C4 110.4(2) . . ?
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 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C8 105.53(19) . . ?
O3 C5 C7 108.74(19) . . ?
C8 C5 C7 110.9(2) . . ?
O3 C5 C6 110.5(2) . . ?
C8 C5 C6 110.4(2) . . ?
C7 C5 C6 110.7(2) . . ?
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 . . ?
O4 C9 C10 108.9(2) . . ?
O4 C9 C11 105.7(2) . . ?
C10 C9 C11 110.7(2) . . ?
O4 C9 C12 111.6(2) . . ?
C10 C9 C12 109.8(2) . . ?
C11 C9 C12 110.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6 C13 C14 109.4(2) . . ?
O6 C13 C15 105.4(2) . . ?
C14 C13 C15 110.7(3) . . ?
O6 C13 C16 111.1(2) . . ?
C14 C13 C16 109.6(3) . . ?
C15 C13 C16 110.6(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 . . ?
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 . . ?
O7 C17 C19 105.26(19) . . ?
O7 C17 C18 109.9(2) . . ?
C19 C17 C18 110.9(2) . . ?
O7 C17 C20 110.2(2) . . ?
C19 C17 C20 109.4(2) . . ?
C18 C17 C20 110.9(2) . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 C23 106.4(2) . . ?
O8 C21 C24 109.0(2) . . ?
C23 C21 C24 110.2(2) . . ?
O8 C21 C22 110.6(2) . . ?
C23 C21 C22 109.8(2) . . ?
C24 C21 C22 110.7(2) . . ?
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 . . ?
O10 C25 C26 108.2(2) . . ?
O10 C25 C28 105.9(2) . . ?
C26 C25 C28 109.9(3) . . ?
O10 C25 C27 110.5(2) . . ?
C26 C25 C27 110.7(3) . . ?
C28 C25 C27 111.5(3) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O11 C29 C30 110.5(2) . . ?
O11 C29 C32 109.0(2) . . ?
C30 C29 C32 111.3(3) . . ?
O11 C29 C31 105.5(2) . . ?
C30 C29 C31 110.6(2) . . ?
C32 C29 C31 109.8(2) . . ?
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 . . ?
O12 C33 C34 105.4(3) . . ?
O12 C33 C35 111.3(2) . . ?
C34 C33 C35 112.0(3) . . ?
O12 C33 C36 109.1(2) . . ?
C34 C33 C36 109.6(3) . . ?
C35 C33 C36 109.3(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O13 C37 C38 105.0(4) . . ?
O13 C37 C38A 104.9(4) . . ?
O13 C37 H37A 110.8 . . ?
C38 C37 H37A 110.8 . . ?
O13 C37 H37B 110.8 . . ?
C38 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
O13 C37 H37C 110.8 . . ?
C38A C37 H37C 110.8 . . ?
O13 C37 H37D 110.8 . . ?
C38A C37 H37D 110.8 . . ?
H37C C37 H37D 108.8 . . ?
O13 C40 C39 105.8(3) . . ?
O13 C40 C39A 104.4(3) . . ?
O13 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
O13 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
O13 C40 H40C 110.9 . . ?
C39A C40 H40C 110.9 . . ?
O13 C40 H40D 110.9 . . ?
C39A C40 H40D 110.9 . . ?
H40C C40 H40D 108.9 . . ?
O14 C41 C42 104.5(2) . . ?
O14 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
O14 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 102.9(3) . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42A 111.2 . . ?
C41 C42 H42B 111.2 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.1 . . ?
C42 C43 C44 105.2(3) . . ?
C42 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
O14 C44 C43 105.9(2) . . ?
O14 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
O14 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
O15 C45 C46 106.0(2) . . ?
O15 C45 H45A 110.5 . . ?
C46 C45 H45A 110.5 . . ?
O15 C45 H45B 110.5 . . ?
C46 C45 H45B 110.5 . . ?
H45A C45 H45B 108.7 . . ?
C45 C46 C47 101.79(19) . . ?
C45 C46 H46A 111.4 . . ?
C47 C46 H46A 111.4 . . ?
C45 C46 H46B 111.4 . . ?
C47 C46 H46B 111.4 . . ?
H46A C46 H46B 109.3 . . ?
C48 C47 C46 102.4(2) . . ?
C48 C47 H47A 111.3 . . ?
C46 C47 H47A 111.3 . . ?
C48 C47 H47B 111.3 . . ?
C46 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?
O15 C48 C47 105.02(19) . . ?
O15 C48 H48A 110.7 . . ?
C47 C48 H48A 110.7 . . ?
O15 C48 H48B 110.7 . . ?
C47 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
C49 O16 C52 101.2(7) . . ?
O16 C49 C50 108.7(8) . . ?
O16 C49 H49A 110.0 . . ?
C50 C49 H49A 110.0 . . ?
O16 C49 H49B 110.0 . . ?
C50 C49 H49B 110.0 . . ?
H49A C49 H49B 108.3 . . ?
C51 C50 C49 104.0(8) . . ?
C51 C50 H50A 111.0 . . ?
C49 C50 H50A 111.0 . . ?
C51 C50 H50B 111.0 . . ?
C49 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C50 C51 C52 93.7(8) . . ?
C50 C51 H51A 113.0 . . ?
C52 C51 H51A 113.0 . . ?
C50 C51 H51B 113.0 . . ?
C52 C51 H51B 113.0 . . ?
H51A C51 H51B 110.4 . . ?
O16 C52 C51 112.1(8) . . ?
O16 C52 H52A 109.2 . . ?
C51 C52 H52A 109.2 . . ?
O16 C52 H52B 109.2 . . ?
C51 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
C52A O16A C49A 106.1(10) . . ?
C50A C49A O16A 112.8(11) . . ?
C50A C49A C51A 47.2(6) . . ?
O16A C49A C51A 74.0(8) . . ?
C50A C49A H49C 109.0 . . ?
O16A C49A H49C 109.0 . . ?
C51A C49A H49C 150.1 . . ?
C50A C49A H49D 109.0 . . ?
O16A C49A H49D 109.0 . . ?
C51A C49A H49D 98.6 . . ?
H49C C49A H49D 107.8 . . ?
C49A C50A C51A 86.1(12) . . ?
C49A C50A H50C 114.3 . . ?
C51A C50A H50C 114.3 . . ?
C49A C50A H50D 114.3 . . ?
C51A C50A H50D 114.3 . . ?
H50C C50A H50D 111.4 . . ?
C50A C51A C52A 113.2(12) . . ?
C50A C51A C49A 46.7(6) . . ?
C52A C51A C49A 82.9(8) . . ?
C50A C51A H51C 108.9 . . ?
C52A C51A H51C 108.9 . . ?
C49A C51A H51C 87.6 . . ?
C50A C51A H51D 108.9 . . ?
C52A C51A H51D 108.9 . . ?
C49A C51A H51D 155.3 . . ?
H51C C51A H51D 107.8 . . ?
O16A C52A C51A 93.3(10) . . ?
O16A C52A H52C 113.0 . . ?
C51A C52A H52C 113.0 . . ?
O16A C52A H52D 113.0 . . ?
C51A C52A H52D 113.0 . . ?
H52C C52A H52D 110.4 . . ?
Si1 O1 Ce1 159.15(10) . . ?
C1 O2 Si1 129.12(14) . . ?
C5 O3 Si1 130.82(15) . . ?
C9 O4 Si1 131.56(16) . . ?
Si2 O5 Ce1 168.42(11) . . ?
C13 O6 Si2 131.99(16) . . ?
C17 O7 Si2 132.18(15) . . ?
C21 O8 Si2 130.21(15) . . ?
Si3 O9 Ce1 157.16(10) . . ?
C25 O10 Si3 132.22(16) . . ?
C29 O11 Si3 130.18(16) . . ?
C33 O12 Si3 129.97(19) . . ?
C37 O13 C40 109.49(19) . . ?
C37 O13 Ce1 121.46(14) . . ?
C40 O13 Ce1 129.04(15) . . ?
C41 O14 C44 108.15(19) . . ?
C41 O14 Ce1 134.16(16) . . ?
C44 O14 Ce1 116.49(14) . . ?
C48 O15 C45 109.38(17) . . ?
C48 O15 Ce1 122.68(12) . . ?
C45 O15 Ce1 120.34(14) . . ?
C53A O17 C56A 105.5(7) . . ?
C53 O17 C56 102.4(9) . . ?
O1 Ce1 O5 108.53(6) . . ?
O1 Ce1 O9 103.96(6) . . ?
O5 Ce1 O9 109.01(6) . . ?
O1 Ce1 O14 85.54(6) . . ?
O5 Ce1 O14 155.50(6) . . ?
O9 Ce1 O14 85.85(6) . . ?
O1 Ce1 O15 84.93(5) . . ?
O5 Ce1 O15 84.73(5) . . ?
O9 Ce1 O15 159.60(6) . . ?
O14 Ce1 O15 76.45(5) . . ?
O1 Ce1 O13 153.96(6) . . ?
O5 Ce1 O13 86.61(6) . . ?
O9 Ce1 O13 90.20(5) . . ?
O14 Ce1 O13 73.63(6) . . ?
O15 Ce1 O13 75.26(5) . . ?
O1 Si1 O3 113.61(9) . . ?
O1 Si1 O2 114.90(9) . . ?
O3 Si1 O2 104.55(8) . . ?
O1 Si1 O4 107.05(9) . . ?
O3 Si1 O4 111.37(9) . . ?
O2 Si1 O4 105.10(8) . . ?
O5 Si2 O7 115.28(9) . . ?
O5 Si2 O8 113.64(9) . . ?
O7 Si2 O8 104.94(9) . . ?
O5 Si2 O6 107.53(9) . . ?
O7 Si2 O6 104.79(9) . . ?
O8 Si2 O6 110.30(9) . . ?
O9 Si3 O11 114.53(9) . . ?
O9 Si3 O10 114.33(9) . . ?
O11 Si3 O10 104.50(9) . . ?
O9 Si3 O12 107.37(9) . . ?
O11 Si3 O12 104.89(9) . . ?
O10 Si3 O12 110.86(9) . . ?
C54 C53 O17 113.3(13) . . ?
C54 C53 H53A 108.9 . . ?
O17 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
O17 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 C55 112.2(12) . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 102.6(10) . . ?
C54 C55 H55A 111.3 . . ?
C56 C55 H55A 111.3 . . ?
C54 C55 H55B 111.3 . . ?
C56 C55 H55B 111.3 . . ?
H55A C55 H55B 109.2 . . ?
C55 C56 O17 102.6(8) . . ?
C55 C56 H56A 111.2 . . ?
O17 C56 H56A 111.2 . . ?
C55 C56 H56B 111.2 . . ?
O17 C56 H56B 111.2 . . ?
H56A C56 H56B 109.2 . . ?
O17 C53A C54A 108.1(8) . . ?
O17 C53A H53C 110.1 . . ?
C54A C53A H53C 110.1 . . ?
O17 C53A H53D 110.1 . . ?
C54A C53A H53D 110.1 . . ?
H53C C53A H53D 108.4 . . ?
C53A C54A C55A 108.4(7) . . ?
C53A C54A H54C 110.0 . . ?
C55A C54A H54C 110.0 . . ?
C53A C54A H54D 110.0 . . ?
C55A C54A H54D 110.0 . . ?
H54C C54A H54D 108.4 . . ?
C56A C55A C54A 107.4(8) . . ?
C56A C55A H55C 110.2 . . ?
C54A C55A H55C 110.2 . . ?
C56A C55A H55D 110.2 . . ?
C54A C55A H55D 110.2 . . ?
H55C C55A H55D 108.5 . . ?
C55A C56A O17 106.8(6) . . ?
C55A C56A H56C 110.4 . . ?
O17 C56A H56C 110.4 . . ?
C55A C56A H56D 110.4 . . ?
O17 C56A H56D 110.4 . . ?
H56C C56A H56D 108.6 . . ?
C39 C38 C37 108.8(6) . . ?
C39 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 C40 108.0(6) . . ?
C38 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C39A C38A C37 109.8(6) . . ?
C39A C38A H38C 109.7 . . ?
C37 C38A H38C 109.7 . . ?
C39A C38A H38D 109.7 . . ?
C37 C38A H38D 109.7 . . ?
H38C C38A H38D 108.2 . . ?
C38A C39A C40 109.2(5) . . ?
C38A C39A H39C 109.8 . . ?
C40 C39A H39C 109.8 . . ?
C38A C39A H39D 109.8 . . ?
C40 C39A H39D 109.8 . . ?
H39C C39A H39D 108.3 . . ?

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
O14 C41 C42 C43 36.8(4) . . . . ?
C41 C42 C43 C44 -27.9(4) . . . . ?
C42 C43 C44 O14 9.4(4) . . . . ?
O15 C45 C46 C47 -30.9(3) . . . . ?
C45 C46 C47 C48 38.7(3) . . . . ?
C46 C47 C48 O15 -33.0(2) . . . . ?
C52 O16 C49 C50 -13.7(11) . . . . ?
O16 C49 C50 C51 38.8(11) . . . . ?
C49 C50 C51 C52 -42.3(11) . . . . ?
C49 O16 C52 C51 -15.7(14) . . . . ?
C50 C51 C52 O16 36.9(13) . . . . ?
C52A O16A C49A C50A 13.5(18) . . . . ?
C52A O16A C49A C51A -13.9(11) . . . . ?
O16A C49A C50A C51A -37.2(16) . . . . ?
C49A C50A C51A C52A 53.9(15) . . . . ?
C49A O16A C52A C51A 18.1(14) . . . . ?
C50A C51A C52A O16A -49.2(16) . . . . ?
C49A C51A C52A O16A -12.9(10) . . . . ?
C3 C1 O2 Si1 83.8(2) . . . . ?
C2 C1 O2 Si1 -39.2(3) . . . . ?
C4 C1 O2 Si1 -158.53(16) . . . . ?
C8 C5 O3 Si1 162.89(18) . . . . ?
C7 C5 O3 Si1 -78.1(3) . . . . ?
C6 C5 O3 Si1 43.6(3) . . . . ?
C10 C9 O4 Si1 -89.4(3) . . . . ?
C11 C9 O4 Si1 151.65(18) . . . . ?
C12 C9 O4 Si1 32.0(3) . . . . ?
C14 C13 O6 Si2 82.8(3) . . . . ?
C15 C13 O6 Si2 -158.1(2) . . . . ?
C16 C13 O6 Si2 -38.3(3) . . . . ?
C19 C17 O7 Si2 173.56(19) . . . . ?
C18 C17 O7 Si2 -66.9(3) . . . . ?
C20 C17 O7 Si2 55.7(3) . . . . ?
C23 C21 O8 Si2 -162.20(18) . . . . ?
C24 C21 O8 Si2 79.0(3) . . . . ?
C22 C21 O8 Si2 -43.0(3) . . . . ?
C26 C25 O10 Si3 85.4(3) . . . . ?
C28 C25 O10 Si3 -156.8(2) . . . . ?
C27 C25 O10 Si3 -35.9(4) . . . . ?
C30 C29 O11 Si3 40.1(3) . . . . ?
C32 C29 O11 Si3 -82.5(3) . . . . ?
C31 C29 O11 Si3 159.68(17) . . . . ?
C34 C33 O12 Si3 -162.0(2) . . . . ?
C35 C33 O12 Si3 -40.3(4) . . . . ?
C36 C33 O12 Si3 80.3(3) . . . . ?
C38 C37 O13 C40 -14.2(5) . . . . ?
C38A C37 O13 C40 8.6(5) . . . . ?
C38 C37 O13 Ce1 165.0(5) . . . . ?
C38A C37 O13 Ce1 -172.1(4) . . . . ?
C39 C40 O13 C37 17.8(5) . . . . ?
C39A C40 O13 C37 -14.3(5) . . . . ?
C39 C40 O13 Ce1 -161.3(4) . . . . ?
C39A C40 O13 Ce1 166.6(5) . . . . ?
C42 C41 O14 C44 -32.1(3) . . . . ?
C42 C41 O14 Ce1 161.4(2) . . . . ?
C43 C44 O14 C41 14.1(3) . . . . ?
C43 C44 O14 Ce1 -176.7(2) . . . . ?
C47 C48 O15 C45 14.1(3) . . . . ?
C47 C48 O15 Ce1 -135.38(15) . . . . ?
C46 C45 O15 C48 10.8(3) . . . . ?
C46 C45 O15 Ce1 161.12(16) . . . . ?
Ce1 O1 Si1 O3 171.1(3) . . . . ?
Ce1 O1 Si1 O2 50.7(3) . . . . ?
Ce1 O1 Si1 O4 -65.5(3) . . . . ?
C5 O3 Si1 O1 41.5(2) . . . . ?
C5 O3 Si1 O2 167.55(19) . . . . ?
C5 O3 Si1 O4 -79.5(2) . . . . ?
C1 O2 Si1 O1 77.0(2) . . . . ?
C1 O2 Si1 O3 -48.3(2) . . . . ?
C1 O2 Si1 O4 -165.65(18) . . . . ?
C9 O4 Si1 O1 175.56(18) . . . . ?
C9 O4 Si1 O3 -59.7(2) . . . . ?
C9 O4 Si1 O2 53.0(2) . . . . ?
Ce1 O5 Si2 O7 -34.1(5) . . . . ?
Ce1 O5 Si2 O8 -155.3(5) . . . . ?
Ce1 O5 Si2 O6 82.3(5) . . . . ?
C17 O7 Si2 O5 -54.8(2) . . . . ?
C17 O7 Si2 O8 71.0(2) . . . . ?
C17 O7 Si2 O6 -172.8(2) . . . . ?
C21 O8 Si2 O5 -44.5(2) . . . . ?
C21 O8 Si2 O7 -171.28(18) . . . . ?
C21 O8 Si2 O6 76.4(2) . . . . ?
C13 O6 Si2 O5 -169.5(2) . . . . ?
C13 O6 Si2 O7 -46.4(2) . . . . ?
C13 O6 Si2 O8 66.1(2) . . . . ?
Ce1 O9 Si3 O11 -71.4(3) . . . . ?
Ce1 O9 Si3 O10 168.1(2) . . . . ?
Ce1 O9 Si3 O12 44.7(3) . . . . ?
C29 O11 Si3 O9 -76.1(2) . . . . ?
C29 O11 Si3 O10 49.7(2) . . . . ?
C29 O11 Si3 O12 166.42(19) . . . . ?
C25 O10 Si3 O9 -35.6(3) . . . . ?
C25 O10 Si3 O11 -161.6(2) . . . . ?
C25 O10 Si3 O12 85.9(2) . . . . ?
C33 O12 Si3 O9 -167.9(2) . . . . ?
C33 O12 Si3 O11 -45.6(2) . . . . ?
C33 O12 Si3 O10 66.6(2) . . . . ?
C53A O17 C53 C54 99(5) . . . . ?
C56A O17 C53 C54 13.6(14) . . . . ?
C56 O17 C53 C54 -12.9(14) . . . . ?
O17 C53 C54 C55 -4.0(18) . . . . ?
C53 C54 C55 C56 19.3(16) . . . . ?
C54 C55 C56 O17 -25.2(13) . . . . ?
C53A O17 C56 C55 9.0(11) . . . . ?
C53 O17 C56 C55 23.2(11) . . . . ?
C56A O17 C56 C55 -80.7(16) . . . . ?
C53 O17 C53A C54A -105(5) . . . . ?
C56A O17 C53A C54A -6.4(9) . . . . ?
C56 O17 C53A C54A -33.6(10) . . . . ?
O17 C53A C54A C55A 16.3(10) . . . . ?
C53A C54A C55A C56A -20.6(11) . . . . ?
C54A C55A C56A O17 15.9(10) . . . . ?
C53A O17 C56A C55A -6.3(10) . . . . ?
C53 O17 C56A C55A 8.8(11) . . . . ?
C56 O17 C56A C55A 91.9(17) . . . . ?
O13 C37 C38 C39 4.9(7) . . . . ?
C38A C37 C38 C39 -87.8(17) . . . . ?
C37 C38 C39 C40 5.9(8) . . . . ?
O13 C40 C39 C38 -14.4(7) . . . . ?
C39A C40 C39 C38 77.4(8) . . . . ?
O13 C37 C38A C39A 1.3(7) . . . . ?
C38 C37 C38A C39A 94.6(16) . . . . ?
C37 C38A C39A C40 -10.3(8) . . . . ?
O13 C40 C39A C38A 15.3(7) . . . . ?
C39 C40 C39A C38A -81.5(9) . . . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.084

_shelxl_version_number           2013-3


_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_2_mo_jfr106_200
_database_code_depnum_ccdc_archive 'CCDC 1567498'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.
2017-10-11 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            'C48 H108 Ce O16 Si4'
_chemical_formula_weight         1193.82

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           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                   24.1857(6)
_cell_length_b                   13.5705(3)
_cell_length_c                   41.0143(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.5530(10)
_cell_angle_gamma                90
_cell_volume                     13373.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1171
_cell_measurement_theta_min      2.040
_cell_measurement_theta_max      26.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             5104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.147
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8380
_exptl_absorpt_correction_T_max  0.8910
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140910
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16555
_reflns_number_gt                12960
_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       'COSMO v1.61'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (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)+(0.0243P)²+26.3767P] 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         16555
_refine_ls_number_parameters     837
_refine_ls_number_restraints     819
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.090
_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 0.50925(12) 0.2996(2) 0.04504(7) 0.0432(7) Uani 1 1 d . U . . .
C2 C 0.49039(15) 0.1948(2) 0.05043(9) 0.0620(9) Uani 1 1 d . U . . .
H2A H 0.5018 0.1755 0.0732 0.093 Uiso 1 1 calc R U . . .
H2B H 0.5074 0.1503 0.0356 0.093 Uiso 1 1 calc R U . . .
H2C H 0.4498 0.1910 0.0459 0.093 Uiso 1 1 calc R U . . .
C3 C 0.57172(13) 0.3085(3) 0.05352(9) 0.0594(9) Uani 1 1 d . U . . .
H3A H 0.5829 0.3773 0.0514 0.089 Uiso 1 1 calc R U . . .
H3B H 0.5906 0.2674 0.0385 0.089 Uiso 1 1 calc R U . . .
H3C H 0.5821 0.2864 0.0761 0.089 Uiso 1 1 calc R U . . .
C4 C 0.49208(18) 0.3315(3) 0.00984(8) 0.0760(12) Uani 1 1 d . U . . .
H4A H 0.4515 0.3284 0.0052 0.114 Uiso 1 1 calc R U . . .
H4B H 0.5091 0.2876 -0.0051 0.114 Uiso 1 1 calc R U . . .
H4C H 0.5046 0.3993 0.0068 0.114 Uiso 1 1 calc R U . . .
C5 C 0.56048(11) 0.5640(2) 0.10545(7) 0.0396(6) Uani 1 1 d . U . . .
C6 C 0.62351(12) 0.5698(3) 0.10881(9) 0.0585(9) Uani 1 1 d . U . . .
H6A H 0.6385 0.5543 0.1315 0.088 Uiso 1 1 calc R U . . .
H6B H 0.6349 0.6366 0.1033 0.088 Uiso 1 1 calc R U . . .
H6C H 0.6379 0.5224 0.0939 0.088 Uiso 1 1 calc R U . . .
C7 C 0.53792(14) 0.6275(2) 0.13113(9) 0.0570(8) Uani 1 1 d . U . . .
H7A H 0.4972 0.6245 0.1283 0.085 Uiso 1 1 calc R U . . .
H7B H 0.5499 0.6958 0.1287 0.085 Uiso 1 1 calc R U . . .
H7C H 0.5520 0.6034 0.1530 0.085 Uiso 1 1 calc R U . . .
C8 C 0.53598(16) 0.5931(2) 0.07132(8) 0.0619(9) Uani 1 1 d . U . . .
H8A H 0.5508 0.5499 0.0552 0.093 Uiso 1 1 calc R U . . .
H8B H 0.5459 0.6616 0.0671 0.093 Uiso 1 1 calc R U . . .
H8C H 0.4954 0.5866 0.0694 0.093 Uiso 1 1 calc R U . . .
C9 C 0.52592(12) 0.2710(2) 0.15609(7) 0.0440(7) Uani 1 1 d . U . . .
C10 C 0.58922(14) 0.2771(3) 0.15800(9) 0.0711(11) Uani 1 1 d . U . . .
H10A H 0.6024 0.2319 0.1419 0.107 Uiso 1 1 calc R U . . .
H10B H 0.6057 0.2586 0.1801 0.107 Uiso 1 1 calc R U . . .
H10C H 0.6002 0.3446 0.1532 0.107 Uiso 1 1 calc R U . . .
C11 C 0.50262(16) 0.3403(3) 0.17990(7) 0.0601(9) Uani 1 1 d . U . . .
H11A H 0.5141 0.4079 0.1756 0.090 Uiso 1 1 calc R U . . .
H11B H 0.5168 0.3218 0.2024 0.090 Uiso 1 1 calc R U . . .
H11C H 0.4619 0.3361 0.1771 0.090 Uiso 1 1 calc R U . . .
C12 C 0.50820(16) 0.1659(3) 0.16194(9) 0.0657(10) Uani 1 1 d . U . . .
H12A H 0.4675 0.1625 0.1603 0.099 Uiso 1 1 calc R U . . .
H12B H 0.5240 0.1448 0.1839 0.099 Uiso 1 1 calc R U . . .
H12C H 0.5217 0.1226 0.1454 0.099 Uiso 1 1 calc R U . . .
C13 C 0.40433(14) 0.8580(2) 0.07436(9) 0.0556(8) Uani 1 1 d . U . . .
C17 C 0.45394(14) 0.8350(2) 0.18659(9) 0.0560(8) Uani 1 1 d . U . . .
C21 C 0.26890(12) 0.8175(2) 0.13811(9) 0.0531(7) Uani 1 1 d . U . . .
C25 C 0.31273(14) 0.5068(3) 0.01160(8) 0.0628(9) Uani 1 1 d . U . . .
C29 C 0.31091(11) 0.25923(19) 0.08889(7) 0.0382(6) Uani 1 1 d . U . . .
C30 C 0.36219(13) 0.2298(2) 0.11129(8) 0.0497(8) Uani 1 1 d . U . . .
H30A H 0.3954 0.2561 0.1027 0.075 Uiso 1 1 calc R U . . .
H30B H 0.3646 0.1577 0.1124 0.075 Uiso 1 1 calc R U . . .
H30C H 0.3599 0.2563 0.1333 0.075 Uiso 1 1 calc R U . . .
C31 C 0.31516(17) 0.2274(3) 0.05403(8) 0.0697(10) Uani 1 1 d . U . . .
H31A H 0.2826 0.2512 0.0398 0.105 Uiso 1 1 calc R U . . .
H31B H 0.3166 0.1553 0.0530 0.105 Uiso 1 1 calc R U . . .
H31C H 0.3490 0.2550 0.0466 0.105 Uiso 1 1 calc R U . . .
C32 C 0.25956(14) 0.2194(3) 0.10193(11) 0.0705(11) Uani 1 1 d . U . . .
H32A H 0.2573 0.2455 0.1240 0.106 Uiso 1 1 calc R U . . .
H32B H 0.2615 0.1473 0.1028 0.106 Uiso 1 1 calc R U . . .
H32C H 0.2265 0.2395 0.0874 0.106 Uiso 1 1 calc R U . . .
C33 C 0.15177(13) 0.4512(3) 0.05706(9) 0.0629(9) Uani 1 1 d . U . . .
C37 C 0.35023(14) 0.1992(2) 0.22391(7) 0.0466(7) Uani 1 1 d . U . . .
C38 C 0.32111(17) 0.1236(2) 0.20077(9) 0.0656(10) Uani 1 1 d . U . . .
H38A H 0.2841 0.1479 0.1923 0.098 Uiso 1 1 calc R U . . .
H38B H 0.3174 0.0616 0.2126 0.098 Uiso 1 1 calc R U . . .
H38C H 0.3430 0.1123 0.1824 0.098 Uiso 1 1 calc R U . . .
C39 C 0.40879(15) 0.1662(3) 0.23626(9) 0.0651(9) Uani 1 1 d . U . . .
H39A H 0.4299 0.1554 0.2176 0.098 Uiso 1 1 calc R U . . .
H39B H 0.4071 0.1046 0.2486 0.098 Uiso 1 1 calc R U . . .
H39C H 0.4271 0.2171 0.2506 0.098 Uiso 1 1 calc R U . . .
C40 C 0.31715(17) 0.2187(3) 0.25249(8) 0.0670(10) Uani 1 1 d . U . . .
H40A H 0.3352 0.2711 0.2663 0.100 Uiso 1 1 calc R U . . .
H40B H 0.3155 0.1584 0.2655 0.100 Uiso 1 1 calc R U . . .
H40C H 0.2793 0.2392 0.2441 0.100 Uiso 1 1 calc R U . . .
C41 C 0.35605(13) 0.5187(2) 0.24792(7) 0.0470(7) Uani 1 1 d . U . . .
C42 C 0.41508(15) 0.4894(3) 0.24374(10) 0.0737(11) Uani 1 1 d . U . . .
H42A H 0.4211 0.4204 0.2503 0.111 Uiso 1 1 calc R U . . .
H42B H 0.4411 0.5315 0.2575 0.111 Uiso 1 1 calc R U . . .
H42C H 0.4213 0.4971 0.2207 0.111 Uiso 1 1 calc R U . . .
C43 C 0.3450(2) 0.5147(3) 0.28358(9) 0.0860(13) Uani 1 1 d . U . . .
H43A H 0.3064 0.5339 0.2853 0.129 Uiso 1 1 calc R U . . .
H43B H 0.3703 0.5601 0.2965 0.129 Uiso 1 1 calc R U . . .
H43C H 0.3513 0.4475 0.2919 0.129 Uiso 1 1 calc R U . . .
C44 C 0.34327(17) 0.6203(3) 0.23438(10) 0.0754(11) Uani 1 1 d . U . . .
H44A H 0.3513 0.6230 0.2115 0.113 Uiso 1 1 calc R U . . .
H44B H 0.3663 0.6687 0.2474 0.113 Uiso 1 1 calc R U . . .
H44C H 0.3039 0.6352 0.2354 0.113 Uiso 1 1 calc R U . . .
C45 C 0.20028(13) 0.3894(3) 0.18783(8) 0.0526(8) Uani 1 1 d . U . . .
C46 C 0.20184(16) 0.4887(3) 0.17145(10) 0.0737(11) Uani 1 1 d . U . . .
H46A H 0.2299 0.5303 0.1839 0.111 Uiso 1 1 calc R U . . .
H46B H 0.1652 0.5201 0.1707 0.111 Uiso 1 1 calc R U . . .
H46C H 0.2114 0.4802 0.1490 0.111 Uiso 1 1 calc R U . . .
C47 C 0.16101(15) 0.3195(3) 0.16758(11) 0.0839(13) Uani 1 1 d . U . . .
H47A H 0.1704 0.3178 0.1450 0.126 Uiso 1 1 calc R U . . .
H47B H 0.1226 0.3424 0.1677 0.126 Uiso 1 1 calc R U . . .
H47C H 0.1647 0.2532 0.1771 0.126 Uiso 1 1 calc R U . . .
C48 C 0.18429(16) 0.3996(3) 0.22229(9) 0.0749(11) Uani 1 1 d . U . . .
H48A H 0.1851 0.3347 0.2328 0.112 Uiso 1 1 calc R U . . .
H48B H 0.1467 0.4273 0.2214 0.112 Uiso 1 1 calc R U . . .
H48C H 0.2107 0.4435 0.2350 0.112 Uiso 1 1 calc R U . . .
O1 O 0.43713(7) 0.45322(13) 0.11185(4) 0.0331(4) Uani 1 1 d . U . . .
O2 O 0.48002(7) 0.36555(13) 0.06478(4) 0.0356(4) Uani 1 1 d . U . . .
O3 O 0.54778(7) 0.46225(13) 0.11156(4) 0.0345(4) Uani 1 1 d . U . . .
O4 O 0.50324(7) 0.29353(13) 0.12300(4) 0.0356(4) Uani 1 1 d . U . . .
O5 O 0.37878(8) 0.65100(13) 0.13824(5) 0.0447(5) Uani 1 1 d . U . . .
O9 O 0.29154(8) 0.54389(13) 0.08956(5) 0.0402(4) Uani 1 1 d . U . . .
O10 O 0.27535(8) 0.45343(16) 0.03050(5) 0.0473(5) Uani 1 1 d . U . . .
O11 O 0.30910(7) 0.36737(12) 0.08981(4) 0.0320(4) Uani 1 1 d . U . . .
O12 O 0.20505(8) 0.41732(16) 0.07257(5) 0.0485(5) Uani 1 1 d . U . . .
O13 O 0.34026(8) 0.44242(13) 0.16872(4) 0.0382(4) Uani 1 1 d . U . . .
O14 O 0.35699(8) 0.28832(13) 0.20514(5) 0.0419(5) Uani 1 1 d . U . . .
O15 O 0.31625(8) 0.45223(15) 0.23077(5) 0.0457(5) Uani 1 1 d . U . . .
O16 O 0.25446(8) 0.34289(15) 0.18939(5) 0.0452(5) Uani 1 1 d . U . . .
Si1 Si 0.49222(3) 0.39602(5) 0.10313(2) 0.02846(15) Uani 1 1 d . U . . .
Si2 Si 0.38105(3) 0.76775(5) 0.13257(2) 0.03283(16) Uani 1 1 d . U . . .
Si3 Si 0.26811(3) 0.44926(6) 0.06899(2) 0.03604(17) Uani 1 1 d . U . . .
Si4 Si 0.31724(3) 0.38367(5) 0.19862(2) 0.03458(16) Uani 1 1 d . U . . .
Ce1 Ce 0.36081(2) 0.50479(2) 0.12509(2) 0.02618(4) Uani 1 1 d . U . . .
C26 C 0.2882(5) 0.6029(7) 0.0014(2) 0.097(3) Uani 0.817(7) 1 d . U P A 1
H26A H 0.2509 0.5929 -0.0102 0.146 Uiso 0.817(7) 1 calc R U P A 1
H26B H 0.3118 0.6357 -0.0133 0.146 Uiso 0.817(7) 1 calc R U P A 1
H26C H 0.2857 0.6440 0.0208 0.146 Uiso 0.817(7) 1 calc R U P A 1
C27 C 0.3196(3) 0.4396(7) -0.01792(17) 0.110(3) Uani 0.817(7) 1 d . U P A 1
H27A H 0.3353 0.3762 -0.0100 0.164 Uiso 0.817(7) 1 calc R U P A 1
H27B H 0.3447 0.4711 -0.0319 0.164 Uiso 0.817(7) 1 calc R U P A 1
H27C H 0.2833 0.4288 -0.0306 0.164 Uiso 0.817(7) 1 calc R U P A 1
C28 C 0.3708(3) 0.5227(7) 0.0314(2) 0.065(2) Uani 0.817(7) 1 d . U P A 1
H28A H 0.3671 0.5675 0.0498 0.098 Uiso 0.817(7) 1 calc R U P A 1
H28B H 0.3963 0.5513 0.0171 0.098 Uiso 0.817(7) 1 calc R U P A 1
H28C H 0.3855 0.4592 0.0399 0.098 Uiso 0.817(7) 1 calc R U P A 1
C34 C 0.1420(3) 0.4033(6) 0.02392(16) 0.109(3) Uani 0.817(7) 1 d . U P A 1
H34A H 0.1709 0.4242 0.0105 0.163 Uiso 0.817(7) 1 calc R U P A 1
H34B H 0.1054 0.4229 0.0131 0.163 Uiso 0.817(7) 1 calc R U P A 1
H34C H 0.1432 0.3315 0.0265 0.163 Uiso 0.817(7) 1 calc R U P A 1
C35 C 0.1102(2) 0.4224(8) 0.07977(18) 0.125(3) Uani 0.817(7) 1 d . U P A 1
H35A H 0.1091 0.3504 0.0815 0.188 Uiso 0.817(7) 1 calc R U P A 1
H35B H 0.0734 0.4470 0.0711 0.188 Uiso 0.817(7) 1 calc R U P A 1
H35C H 0.1211 0.4509 0.1015 0.188 Uiso 0.817(7) 1 calc R U P A 1
C36 C 0.1540(3) 0.5620(5) 0.0531(2) 0.112(3) Uani 0.817(7) 1 d . U P A 1
H36A H 0.1621 0.5929 0.0747 0.168 Uiso 0.817(7) 1 calc R U P A 1
H36B H 0.1181 0.5858 0.0426 0.168 Uiso 0.817(7) 1 calc R U P A 1
H36C H 0.1834 0.5792 0.0395 0.168 Uiso 0.817(7) 1 calc R U P A 1
C26A C 0.285(2) 0.622(3) 0.0124(8) 0.057(5) Uani 0.183(7) 1 d . U P A 2
H26D H 0.3054 0.6667 -0.0010 0.085 Uiso 0.183(7) 1 calc R U P A 2
H26E H 0.2884 0.6463 0.0350 0.085 Uiso 0.183(7) 1 calc R U P A 2
H26F H 0.2458 0.6203 0.0034 0.085 Uiso 0.183(7) 1 calc R U P A 2
C27A C 0.2967(12) 0.476(2) -0.0217(7) 0.071(6) Uani 0.183(7) 1 d . U P A 2
H27D H 0.2575 0.4931 -0.0281 0.106 Uiso 0.183(7) 1 calc R U P A 2
H27E H 0.3016 0.4048 -0.0235 0.106 Uiso 0.183(7) 1 calc R U P A 2
H27F H 0.3200 0.5098 -0.0363 0.106 Uiso 0.183(7) 1 calc R U P A 2
C28A C 0.3660(17) 0.495(3) 0.0260(9) 0.059(7) Uani 0.183(7) 1 d . U P A 2
H28D H 0.3721 0.4259 0.0322 0.088 Uiso 0.183(7) 1 calc R U P A 2
H28E H 0.3721 0.5367 0.0455 0.088 Uiso 0.183(7) 1 calc R U P A 2
H28F H 0.3920 0.5141 0.0104 0.088 Uiso 0.183(7) 1 calc R U P A 2
C34A C 0.1186(10) 0.356(2) 0.0494(10) 0.105(8) Uani 0.183(7) 1 d . U P A 2
H34D H 0.0811 0.3721 0.0393 0.158 Uiso 0.183(7) 1 calc R U P A 2
H34E H 0.1162 0.3192 0.0698 0.158 Uiso 0.183(7) 1 calc R U P A 2
H34F H 0.1375 0.3152 0.0343 0.158 Uiso 0.183(7) 1 calc R U P A 2
C35A C 0.1264(10) 0.511(2) 0.0849(6) 0.079(6) Uani 0.183(7) 1 d . U P A 2
H35D H 0.0923 0.5438 0.0756 0.118 Uiso 0.183(7) 1 calc R U P A 2
H35E H 0.1534 0.5596 0.0942 0.118 Uiso 0.183(7) 1 calc R U P A 2
H35F H 0.1178 0.4650 0.1022 0.118 Uiso 0.183(7) 1 calc R U P A 2
C36A C 0.1513(12) 0.525(3) 0.0325(8) 0.095(7) Uani 0.183(7) 1 d . U P A 2
H36D H 0.1601 0.4956 0.0119 0.142 Uiso 0.183(7) 1 calc R U P A 2
H36E H 0.1792 0.5757 0.0396 0.142 Uiso 0.183(7) 1 calc R U P A 2
H36F H 0.1144 0.5558 0.0290 0.142 Uiso 0.183(7) 1 calc R U P A 2
O6 O 0.39003(14) 0.7780(2) 0.09434(7) 0.0511(8) Uani 0.793(3) 1 d . U P B 1
O7 O 0.43632(11) 0.81650(18) 0.15293(7) 0.0471(7) Uani 0.793(3) 1 d . U P B 1
O8 O 0.32920(10) 0.82863(19) 0.14249(8) 0.0496(8) Uani 0.793(3) 1 d . U P B 1
C14 C 0.4668(2) 0.8629(5) 0.0734(2) 0.104(2) Uani 0.793(3) 1 d . U P B 1
H14A H 0.4851 0.8802 0.0952 0.156 Uiso 0.793(3) 1 calc R U P B 1
H14B H 0.4753 0.9131 0.0575 0.156 Uiso 0.793(3) 1 calc R U P B 1
H14C H 0.4803 0.7987 0.0668 0.156 Uiso 0.793(3) 1 calc R U P B 1
C15 C 0.3766(3) 0.8286(6) 0.04079(15) 0.115(2) Uani 0.793(3) 1 d . U P B 1
H15A H 0.3919 0.7657 0.0343 0.173 Uiso 0.793(3) 1 calc R U P B 1
H15B H 0.3834 0.8794 0.0248 0.173 Uiso 0.793(3) 1 calc R U P B 1
H15C H 0.3364 0.8216 0.0416 0.173 Uiso 0.793(3) 1 calc R U P B 1
C16 C 0.3827(3) 0.9562(4) 0.08481(19) 0.097(2) Uani 0.793(3) 1 d . U P B 1
H16A H 0.3424 0.9522 0.0853 0.145 Uiso 0.793(3) 1 calc R U P B 1
H16B H 0.3910 1.0072 0.0692 0.145 Uiso 0.793(3) 1 calc R U P B 1
H16C H 0.4008 0.9731 0.1067 0.145 Uiso 0.793(3) 1 calc R U P B 1
C18 C 0.5022(3) 0.9004(7) 0.1881(2) 0.143(3) Uani 0.793(3) 1 d . U P B 1
H18A H 0.5315 0.8690 0.1771 0.215 Uiso 0.793(3) 1 calc R U P B 1
H18B H 0.5161 0.9133 0.2111 0.215 Uiso 0.793(3) 1 calc R U P B 1
H18C H 0.4913 0.9627 0.1771 0.215 Uiso 0.793(3) 1 calc R U P B 1
C19 C 0.4801(3) 0.7383(5) 0.20005(16) 0.088(2) Uani 0.793(3) 1 d . U P B 1
H19A H 0.4521 0.6858 0.1975 0.132 Uiso 0.793(3) 1 calc R U P B 1
H19B H 0.4935 0.7464 0.2234 0.132 Uiso 0.793(3) 1 calc R U P B 1
H19C H 0.5113 0.7209 0.1879 0.132 Uiso 0.793(3) 1 calc R U P B 1
C20 C 0.4123(3) 0.8672(5) 0.20872(16) 0.112(2) Uani 0.793(3) 1 d . U P B 1
H20A H 0.3921 0.9250 0.1993 0.168 Uiso 0.793(3) 1 calc R U P B 1
H20B H 0.4315 0.8843 0.2303 0.168 Uiso 0.793(3) 1 calc R U P B 1
H20C H 0.3859 0.8135 0.2111 0.168 Uiso 0.793(3) 1 calc R U P B 1
C22 C 0.2560(3) 0.7430(6) 0.16284(19) 0.106(3) Uani 0.793(3) 1 d . U P B 1
H22A H 0.2773 0.6828 0.1601 0.159 Uiso 0.793(3) 1 calc R U P B 1
H22B H 0.2161 0.7280 0.1597 0.159 Uiso 0.793(3) 1 calc R U P B 1
H22C H 0.2661 0.7694 0.1850 0.159 Uiso 0.793(3) 1 calc R U P B 1
C23 C 0.2498(3) 0.9183(4) 0.14479(17) 0.0883(19) Uani 0.793(3) 1 d . U P B 1
H23A H 0.2649 0.9380 0.1670 0.132 Uiso 0.793(3) 1 calc R U P B 1
H23B H 0.2091 0.9195 0.1429 0.132 Uiso 0.793(3) 1 calc R U P B 1
H23C H 0.2628 0.9641 0.1289 0.132 Uiso 0.793(3) 1 calc R U P B 1
C24 C 0.2483(2) 0.7885(5) 0.10427(15) 0.0954(18) Uani 0.793(3) 1 d . U P B 1
H24A H 0.2542 0.8428 0.0893 0.143 Uiso 0.793(3) 1 calc R U P B 1
H24B H 0.2085 0.7734 0.1029 0.143 Uiso 0.793(3) 1 calc R U P B 1
H24C H 0.2686 0.7301 0.0981 0.143 Uiso 0.793(3) 1 calc R U P B 1
O6A O 0.4158(5) 0.8086(9) 0.1043(3) 0.055(3) Uani 0.207(3) 1 d . U P B 2
O7A O 0.3984(4) 0.8185(8) 0.1661(3) 0.053(3) Uani 0.207(3) 1 d . U P B 2
O8A O 0.3157(4) 0.8044(8) 0.1194(3) 0.056(3) Uani 0.207(3) 1 d . U P B 2
C14A C 0.4325(14) 0.824(2) 0.0483(7) 0.119(7) Uani 0.207(3) 1 d . U P B 2
H14D H 0.4064 0.7884 0.0325 0.178 Uiso 0.207(3) 1 calc R U P B 2
H14E H 0.4629 0.7803 0.0569 0.178 Uiso 0.207(3) 1 calc R U P B 2
H14F H 0.4478 0.8807 0.0374 0.178 Uiso 0.207(3) 1 calc R U P B 2
C15A C 0.3548(12) 0.928(2) 0.0667(7) 0.095(7) Uani 0.207(3) 1 d . U P B 2
H15D H 0.3654 0.9818 0.0526 0.143 Uiso 0.207(3) 1 calc R U P B 2
H15E H 0.3443 0.9558 0.0872 0.143 Uiso 0.207(3) 1 calc R U P B 2
H15F H 0.3233 0.8920 0.0553 0.143 Uiso 0.207(3) 1 calc R U P B 2
C16A C 0.4494(13) 0.932(2) 0.0936(6) 0.114(6) Uani 0.207(3) 1 d . U P B 2
H16D H 0.4660 0.9734 0.0777 0.171 Uiso 0.207(3) 1 calc R U P B 2
H16E H 0.4787 0.8938 0.1063 0.171 Uiso 0.207(3) 1 calc R U P B 2
H16F H 0.4308 0.9742 0.1084 0.171 Uiso 0.207(3) 1 calc R U P B 2
C18A C 0.4956(10) 0.8914(18) 0.1637(6) 0.086(6) Uani 0.207(3) 1 d . U P B 2
H18D H 0.4976 0.8536 0.1435 0.128 Uiso 0.207(3) 1 calc R U P B 2
H18E H 0.5328 0.8966 0.1757 0.128 Uiso 0.207(3) 1 calc R U P B 2
H18F H 0.4811 0.9575 0.1581 0.128 Uiso 0.207(3) 1 calc R U P B 2
C19A C 0.4475(13) 0.749(2) 0.2058(7) 0.101(7) Uani 0.207(3) 1 d . U P B 2
H19D H 0.4098 0.7230 0.2006 0.152 Uiso 0.207(3) 1 calc R U P B 2
H19E H 0.4537 0.7661 0.2291 0.152 Uiso 0.207(3) 1 calc R U P B 2
H19F H 0.4746 0.6992 0.2008 0.152 Uiso 0.207(3) 1 calc R U P B 2
C20A C 0.4275(9) 0.9372(16) 0.1923(7) 0.095(6) Uani 0.207(3) 1 d . U P B 2
H20D H 0.4347 0.9823 0.1747 0.142 Uiso 0.207(3) 1 calc R U P B 2
H20E H 0.4438 0.9641 0.2134 0.142 Uiso 0.207(3) 1 calc R U P B 2
H20F H 0.3872 0.9296 0.1926 0.142 Uiso 0.207(3) 1 calc R U P B 2
C22A C 0.2484(10) 0.7138(15) 0.1467(6) 0.060(4) Uani 0.207(3) 1 d . U P B 2
H22D H 0.2540 0.6680 0.1289 0.091 Uiso 0.207(3) 1 calc R U P B 2
H22E H 0.2088 0.7167 0.1495 0.091 Uiso 0.207(3) 1 calc R U P B 2
H22F H 0.2696 0.6909 0.1671 0.091 Uiso 0.207(3) 1 calc R U P B 2
C23A C 0.2506(10) 0.8837(18) 0.1627(7) 0.084(4) Uani 0.207(3) 1 d . U P B 2
H23D H 0.2670 0.9490 0.1604 0.126 Uiso 0.207(3) 1 calc R U P B 2
H23E H 0.2626 0.8577 0.1847 0.126 Uiso 0.207(3) 1 calc R U P B 2
H23F H 0.2099 0.8889 0.1596 0.126 Uiso 0.207(3) 1 calc R U P B 2
C24A C 0.2201(9) 0.8270(18) 0.1044(6) 0.086(4) Uani 0.207(3) 1 d . U P B 2
H24D H 0.2353 0.7998 0.0852 0.128 Uiso 0.207(3) 1 calc R U P B 2
H24E H 0.2105 0.8965 0.1005 0.128 Uiso 0.207(3) 1 calc R U P B 2
H24F H 0.1867 0.7902 0.1084 0.128 Uiso 0.207(3) 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 O2 1.445(3) . ?
C1 C3 1.516(4) . ?
C1 C2 1.517(4) . ?
C1 C4 1.519(4) . ?
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 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O3 1.442(3) . ?
C5 C8 1.509(4) . ?
C5 C7 1.510(4) . ?
C5 C6 1.517(4) . ?
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 . ?
C9 O4 1.437(3) . ?
C9 C11 1.510(4) . ?
C9 C12 1.515(4) . ?
C9 C10 1.526(4) . ?
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 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O6A 1.400(12) . ?
C13 C14A 1.41(2) . ?
C13 O6 1.426(4) . ?
C13 C16 1.511(6) . ?
C13 C15 1.515(7) . ?
C13 C14 1.517(6) . ?
C13 C15A 1.53(2) . ?
C13 C16A 1.62(3) . ?
C17 O7 1.420(4) . ?
C17 C19A 1.42(3) . ?
C17 C18 1.461(7) . ?
C17 C20 1.497(6) . ?
C17 O7A 1.518(10) . ?
C17 C19 1.532(7) . ?
C17 C20A 1.56(2) . ?
C17 C18A 1.64(2) . ?
C21 O8A 1.448(12) . ?
C21 C23A 1.46(2) . ?
C21 O8 1.457(4) . ?
C21 C24 1.473(6) . ?
C21 C23 1.479(6) . ?
C21 C22 1.489(7) . ?
C21 C22A 1.55(2) . ?
C21 C24A 1.72(2) . ?
C25 C28A 1.36(4) . ?
C25 C27A 1.44(3) . ?
C25 O10 1.450(4) . ?
C25 C26 1.473(10) . ?
C25 C27 1.540(8) . ?
C25 C28 1.555(8) . ?
C25 C26A 1.71(4) . ?
C29 O11 1.469(3) . ?
C29 C32 1.507(4) . ?
C29 C31 1.508(4) . ?
C29 C30 1.511(4) . ?
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 . ?
C33 C36A 1.42(3) . ?
C33 O12 1.445(4) . ?
C33 C35 1.498(7) . ?
C33 C34 1.500(7) . ?
C33 C36 1.515(8) . ?
C33 C34A 1.54(3) . ?
C33 C35A 1.58(2) . ?
C37 O14 1.453(3) . ?
C37 C38 1.516(4) . ?
C37 C40 1.516(4) . ?
C37 C39 1.517(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 O15 1.442(3) . ?
C41 C44 1.505(5) . ?
C41 C42 1.511(5) . ?
C41 C43 1.517(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 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 O16 1.450(4) . ?
C45 C46 1.508(5) . ?
C45 C48 1.514(5) . ?
C45 C47 1.521(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O1 Si1 1.6169(18) . ?
O1 Ce1 2.1025(16) . ?
O2 Si1 1.6207(18) . ?
O3 Si1 1.6207(18) . ?
O4 Si1 1.6187(18) . ?
O5 Si2 1.6032(19) . ?
O5 Ce1 2.0888(18) . ?
O9 Si3 1.604(2) . ?
O9 Ce1 2.1573(18) . ?
O10 Si3 1.609(2) . ?
O11 Si3 1.6595(18) . ?
O11 Ce1 2.5927(16) . ?
O12 Si3 1.608(2) . ?
O13 Si4 1.6141(18) . ?
O13 Ce1 2.0903(17) . ?
O14 Si4 1.616(2) . ?
O15 Si4 1.6159(19) . ?
O16 Si4 1.620(2) . ?
Si2 O7A 1.552(10) . ?
Si2 O8 1.593(2) . ?
Si2 O6A 1.606(12) . ?
Si2 O6 1.613(3) . ?
Si2 O7 1.633(3) . ?
Si2 O8A 1.686(10) . ?
Si3 Ce1 3.1162(7) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 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 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
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 H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 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 C1 C3 111.1(2) . . ?
O2 C1 C2 108.9(2) . . ?
C3 C1 C2 110.5(3) . . ?
O2 C1 C4 104.9(2) . . ?
C3 C1 C4 110.6(3) . . ?
C2 C1 C4 110.6(3) . . ?
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 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C8 110.0(2) . . ?
O3 C5 C7 108.9(2) . . ?
C8 C5 C7 111.3(3) . . ?
O3 C5 C6 105.4(2) . . ?
C8 C5 C6 110.8(3) . . ?
C7 C5 C6 110.2(3) . . ?
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 . . ?
O4 C9 C11 110.3(2) . . ?
O4 C9 C12 105.4(2) . . ?
C11 C9 C12 110.5(3) . . ?
O4 C9 C10 108.0(2) . . ?
C11 C9 C10 112.3(3) . . ?
C12 C9 C10 110.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O6A C13 C14A 116.5(13) . . ?
O6 C13 C16 113.2(3) . . ?
O6 C13 C15 102.1(4) . . ?
C16 C13 C15 111.0(5) . . ?
O6 C13 C14 110.8(4) . . ?
C16 C13 C14 110.3(5) . . ?
C15 C13 C14 109.1(5) . . ?
O6A C13 C15A 123.4(12) . . ?
C14A C13 C15A 118.6(16) . . ?
O6A C13 C16A 79.4(10) . . ?
C14A C13 C16A 102.4(18) . . ?
C15A C13 C16A 100.4(16) . . ?
O7 C17 C18 107.3(4) . . ?
O7 C17 C20 119.6(4) . . ?
C18 C17 C20 112.8(5) . . ?
C19A C17 O7A 92.3(12) . . ?
O7 C17 C19 105.4(3) . . ?
C18 C17 C19 102.2(5) . . ?
C20 C17 C19 108.1(4) . . ?
C19A C17 C20A 124.9(16) . . ?
O7A C17 C20A 82.1(9) . . ?
C19A C17 C18A 144.0(17) . . ?
O7A C17 C18A 108.3(10) . . ?
C20A C17 C18A 87.8(13) . . ?
O8A C21 C23A 139.4(12) . . ?
O8 C21 C24 111.7(3) . . ?
O8 C21 C23 102.1(4) . . ?
C24 C21 C23 110.0(4) . . ?
O8 C21 C22 105.8(4) . . ?
C24 C21 C22 112.7(5) . . ?
C23 C21 C22 114.0(5) . . ?
O8A C21 C22A 107.4(10) . . ?
C23A C21 C22A 105.9(14) . . ?
O8A C21 C24A 95.2(10) . . ?
C23A C21 C24A 106.0(13) . . ?
C22A C21 C24A 92.5(13) . . ?
C28A C25 C27A 121(2) . . ?
C28A C25 O10 109.1(17) . . ?
C27A C25 O10 104.3(13) . . ?
O10 C25 C26 109.8(5) . . ?
O10 C25 C27 104.7(4) . . ?
C26 C25 C27 112.1(5) . . ?
O10 C25 C28 111.7(5) . . ?
C26 C25 C28 109.6(7) . . ?
C27 C25 C28 108.7(5) . . ?
C28A C25 C26A 117(2) . . ?
C27A C25 C26A 102.6(17) . . ?
O10 C25 C26A 100.4(14) . . ?
O11 C29 C32 108.7(2) . . ?
O11 C29 C31 108.4(2) . . ?
C32 C29 C31 112.4(3) . . ?
O11 C29 C30 105.9(2) . . ?
C32 C29 C30 110.0(3) . . ?
C31 C29 C30 111.1(3) . . ?
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 . . ?
C36A C33 O12 118.1(12) . . ?
O12 C33 C35 105.7(3) . . ?
O12 C33 C34 107.6(3) . . ?
C35 C33 C34 113.8(5) . . ?
O12 C33 C36 108.7(4) . . ?
C35 C33 C36 111.1(5) . . ?
C34 C33 C36 109.7(5) . . ?
C36A C33 C34A 119.3(19) . . ?
O12 C33 C34A 103.9(10) . . ?
C36A C33 C35A 100.3(17) . . ?
O12 C33 C35A 104.2(8) . . ?
C34A C33 C35A 109.9(17) . . ?
O14 C37 C38 107.7(2) . . ?
O14 C37 C40 111.5(2) . . ?
C38 C37 C40 110.7(3) . . ?
O14 C37 C39 105.4(2) . . ?
C38 C37 C39 111.0(3) . . ?
C40 C37 C39 110.4(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O15 C41 C44 107.2(3) . . ?
O15 C41 C42 111.5(2) . . ?
C44 C41 C42 110.9(3) . . ?
O15 C41 C43 105.5(3) . . ?
C44 C41 C43 109.7(3) . . ?
C42 C41 C43 111.9(3) . . ?
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 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 C45 C46 109.9(3) . . ?
O16 C45 C48 109.0(3) . . ?
C46 C45 C48 110.9(3) . . ?
O16 C45 C47 104.9(3) . . ?
C46 C45 C47 111.1(3) . . ?
C48 C45 C47 110.9(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 O1 Ce1 170.68(11) . . ?
C1 O2 Si1 130.96(17) . . ?
C5 O3 Si1 132.96(16) . . ?
C9 O4 Si1 132.95(18) . . ?
Si2 O5 Ce1 155.61(13) . . ?
Si3 O9 Ce1 111.03(9) . . ?
C25 O10 Si3 133.3(2) . . ?
C29 O11 Si3 132.35(16) . . ?
C29 O11 Ce1 135.98(15) . . ?
Si3 O11 Ce1 91.57(7) . . ?
C33 O12 Si3 133.0(2) . . ?
Si4 O13 Ce1 170.70(12) . . ?
C37 O14 Si4 130.80(18) . . ?
C41 O15 Si4 133.37(18) . . ?
C45 O16 Si4 132.85(19) . . ?
O1 Si1 O4 113.19(10) . . ?
O1 Si1 O3 111.76(10) . . ?
O4 Si1 O3 106.52(9) . . ?
O1 Si1 O2 105.88(9) . . ?
O4 Si1 O2 105.70(10) . . ?
O3 Si1 O2 113.78(10) . . ?
O7A Si2 O5 108.7(4) . . ?
O8 Si2 O5 115.75(13) . . ?
O7A Si2 O6A 112.1(6) . . ?
O5 Si2 O6A 118.4(5) . . ?
O8 Si2 O6 113.63(16) . . ?
O5 Si2 O6 103.70(14) . . ?
O8 Si2 O7 106.36(15) . . ?
O5 Si2 O7 111.45(12) . . ?
O6 Si2 O7 105.60(16) . . ?
O7A Si2 O8A 107.5(6) . . ?
O5 Si2 O8A 107.0(4) . . ?
O6A Si2 O8A 102.5(6) . . ?
O9 Si3 O12 116.71(11) . . ?
O9 Si3 O10 114.61(11) . . ?
O12 Si3 O10 108.04(11) . . ?
O9 Si3 O11 96.37(9) . . ?
O12 Si3 O11 106.83(10) . . ?
O10 Si3 O11 113.76(11) . . ?
O9 Si3 Ce1 40.25(7) . . ?
O12 Si3 Ce1 127.41(8) . . ?
O10 Si3 Ce1 124.49(8) . . ?
O11 Si3 Ce1 56.27(6) . . ?
O13 Si4 O15 111.97(11) . . ?
O13 Si4 O14 105.72(10) . . ?
O15 Si4 O14 112.95(11) . . ?
O13 Si4 O16 112.73(11) . . ?
O15 Si4 O16 106.66(11) . . ?
O14 Si4 O16 106.81(11) . . ?
O5 Ce1 O13 103.08(8) . . ?
O5 Ce1 O1 102.70(7) . . ?
O13 Ce1 O1 112.82(7) . . ?
O5 Ce1 O9 93.64(7) . . ?
O13 Ce1 O9 115.83(7) . . ?
O1 Ce1 O9 122.98(7) . . ?
O5 Ce1 O11 154.19(7) . . ?
O13 Ce1 O11 92.28(6) . . ?
O1 Ce1 O11 89.90(6) . . ?
O9 Ce1 O11 60.79(6) . . ?
O5 Ce1 Si3 122.10(6) . . ?
O13 Ce1 Si3 108.24(5) . . ?
O1 Ce1 Si3 107.92(5) . . ?
O9 Ce1 Si3 28.71(5) . . ?
O11 Ce1 Si3 32.16(4) . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C13 O6 Si2 133.8(3) . . ?
C17 O7 Si2 134.9(2) . . ?
C21 O8 Si2 136.1(2) . . ?
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 . . ?
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 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
C13 O6A Si2 137.0(9) . . ?
C17 O7A Si2 133.5(8) . . ?
C21 O8A Si2 128.9(9) . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
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 H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.064


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
