# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2281539'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H69 O6 Pr Si3, 3[C4H8O]'
_chemical_formula_sum            'C72 H69 O6 Pr Si3'
_chemical_formula_weight         1255.45
_chemical_melting_point          ?
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'
Pr Pr -0.2180 2.8214 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.894(3)
_cell_length_b                   30.171(6)
_cell_length_c                   18.312(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.716(3)
_cell_angle_gamma                90
_cell_volume                     8027(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1114 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.4713.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1592
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         1.325
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9006
_reflns_number_total             18199
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         18199
_refine_ls_number_restraints     1686
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.2132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Si1-C19A \\sim Si1-C19
 with sigma of 0.02
 Si1-C13A \\sim Si1-C13
 with sigma of 0.02
 Si2-C31A \\sim Si2-C31
 with sigma of 0.02
 Si2-C37 \\sim Si2-C37A
 with sigma of 0.02
 C37-C31 \\sim C37A-C31A
 with sigma of 0.02
 C13-C19 \\sim C13A-C19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C31A \\sim C32A \\sim C33A \\sim C34A
\\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A
\\sim C42A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C13A \\sim C14A \\sim C15A \\sim C16A
\\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim C23A
\\sim C24A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C65A \\sim C66A \\sim C67A \\sim C68A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C69A \\sim C70A \\sim C71A \\sim C72A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A \\sim C64A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C66A)
\\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C65A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C71A) \\sim Ueq,
Uanis(C72A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O5, C65, C66, C67, C68, C65A, C66A, C67A, C68A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O4, C61, C62, C63, C64, C61A, C62A, C63A, C64A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O6, C69, C70, C71, C72, C69A, C70A, C71A, C72A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C13, C14, C15, C16, C17, C18, C13A, C14A, C15A, C16A, C17A, C18A, Si1, C19,
 C20, C21, C22, C23, C24, C19A, C20A, C21A, C22A, C23A, C24A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si2, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C31A, C32A,
 C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Same fragment restrains
{O4, C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O4, C61, C62, C63, C64}
{O5, C65A, C66A, C67A, C68A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O5, C65, C66, C67, C68}
{O6, C69A, C70A, C71A, C72A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6, C69, C70, C71, C72}
6. Others
 Sof(C13A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=Sof(H17A)=Sof(C16A)=Sof(H16A)=
 Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(H24A)=1-FVAR(1)
 Sof(C13)=Sof(C18)=Sof(H18)=Sof(C17)=Sof(H17)=Sof(C16)=Sof(H16)=Sof(C15)=
 Sof(H15)=Sof(C14)=Sof(H14)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=FVAR(1)
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(C42A)=Sof(H42A)=
 Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=
 Sof(H38A)=1-FVAR(2)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(C42)=Sof(H42)=Sof(C41)=Sof(H41)=
 Sof(C40)=Sof(H40)=Sof(C39)=Sof(H39)=Sof(C38)=Sof(H38)=FVAR(2)
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(3)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(3)
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=
 Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=1-FVAR(4)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(4)
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=
 Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(5)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=FVAR(5)
7.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C61A(H61C,H61D), C62A(H62C,
 H62D), C63A(H63C,H63D), C64A(H64C,H64D), C65A(H65C,H65D), C66A(H66C,H66D),
 C67A(H67C,H67D), C68A(H68C,H68D), C69A(H69C,H69D), C70A(H70C,H70D), C71A(H71C,
 H71D), C72A(H72C,H72D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C26(H26),
 C27(H27), C28(H28), C29(H29), C44(H44), C45(H45), C46(H46), C47(H47), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C42(H42), C41(H41), C40(H40), C39(H39), C38(H38),
 C18A(H18A), C17A(H17A), C16A(H16A), C15A(H15A), C14A(H14A), C20A(H20A),
 C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C36A(H36A), C42A(H42A), C41A(H41A), C40A(H40A),
 C39A(H39A), C38A(H38A)
7.c Fitted hexagon refined as free rotating group:
 C13(C18,C17,C16,C15,C14), C19(C20,C21,C22,C23,C24), C31(C32,C33,C34,C35,C36),
 C37(C42,C41,C40,C39,C38), C13A(C18A,C17A,C16A,C15A,C14A), C19A(C20A,C21A,C22A,
 C23A,C24A), C31A(C32A,C33A,C34A,C35A,C36A), C37A(C42A,C41A,C40A,C39A,C38A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.64977(2) 0.65282(2) 0.35233(2) 0.04731(13) Uani 1 1 d . . . . .
Si1 Si 0.41579(13) 0.65482(6) 0.40305(11) 0.0549(5) Uani 1 1 d D . . . .
Si2 Si 0.61164(13) 0.59284(7) 0.16652(11) 0.0586(5) Uani 1 1 d D . . . .
Si3 Si 0.68498(11) 0.77299(6) 0.30355(10) 0.0476(4) Uani 1 1 d . . . . .
O1 O 0.5170(3) 0.65662(14) 0.3859(2) 0.0587(12) Uani 1 1 d . . . . .
O2 O 0.6182(3) 0.61311(14) 0.2486(2) 0.0545(11) Uani 1 1 d . . . . .
O3 O 0.6774(3) 0.72133(13) 0.3196(2) 0.0527(11) Uani 1 1 d . . . . .
O4 O 0.7290(4) 0.68018(19) 0.4867(3) 0.0811(15) Uani 1 1 d D . . . .
C61 C 0.7953(12) 0.7157(6) 0.5025(7) 0.111(3) Uani 0.835(10) 1 d D U P A 1
H61A H 0.803698 0.728729 0.456050 0.133 Uiso 0.835(10) 1 calc R U P A 1
H61B H 0.854198 0.704227 0.529410 0.133 Uiso 0.835(10) 1 calc R U P A 1
C62 C 0.7618(8) 0.7497(4) 0.5482(7) 0.113(3) Uani 0.835(10) 1 d D U P A 1
H62A H 0.810240 0.758176 0.590545 0.136 Uiso 0.835(10) 1 calc R U P A 1
H62B H 0.741125 0.775832 0.518479 0.136 Uiso 0.835(10) 1 calc R U P A 1
C63 C 0.6847(8) 0.7288(4) 0.5739(6) 0.108(3) Uani 0.835(10) 1 d D U P A 1
H63A H 0.627070 0.743309 0.551573 0.129 Uiso 0.835(10) 1 calc R U P A 1
H63B H 0.694235 0.730544 0.627909 0.129 Uiso 0.835(10) 1 calc R U P A 1
C64 C 0.6837(8) 0.6816(5) 0.5489(6) 0.100(3) Uani 0.835(10) 1 d D U P A 1
H64A H 0.715967 0.662956 0.589465 0.120 Uiso 0.835(10) 1 calc R U P A 1
H64B H 0.620834 0.670990 0.533370 0.120 Uiso 0.835(10) 1 calc R U P A 1
O5 O 0.6694(4) 0.57794(18) 0.4247(3) 0.0937(17) Uani 1 1 d D . . . .
C65 C 0.6184(15) 0.5631(6) 0.4789(11) 0.141(4) Uani 0.585(9) 1 d D U P B 1
H65A H 0.654041 0.567607 0.529482 0.169 Uiso 0.585(9) 1 calc R U P B 1
H65B H 0.560877 0.579200 0.473010 0.169 Uiso 0.585(9) 1 calc R U P B 1
C66 C 0.6012(15) 0.5166(6) 0.4645(13) 0.143(4) Uani 0.585(9) 1 d D U P B 1
H66A H 0.612567 0.500955 0.511852 0.172 Uiso 0.585(9) 1 calc R U P B 1
H66B H 0.536775 0.512673 0.440637 0.172 Uiso 0.585(9) 1 calc R U P B 1
C67 C 0.6520(16) 0.4986(6) 0.4216(12) 0.145(4) Uani 0.585(9) 1 d D U P B 1
H67A H 0.613119 0.485194 0.377673 0.174 Uiso 0.585(9) 1 calc R U P B 1
H67B H 0.691928 0.475972 0.448935 0.174 Uiso 0.585(9) 1 calc R U P B 1
C68 C 0.7144(14) 0.5399(5) 0.3967(11) 0.132(4) Uani 0.585(9) 1 d D U P B 1
H68A H 0.778929 0.537594 0.421233 0.158 Uiso 0.585(9) 1 calc R U P B 1
H68B H 0.708295 0.541183 0.342860 0.158 Uiso 0.585(9) 1 calc R U P B 1
O6 O 0.8214(4) 0.6312(2) 0.3633(3) 0.0882(16) Uani 1 1 d D . . . .
C69 C 0.8604(15) 0.6177(8) 0.3005(10) 0.142(4) Uani 0.533(10) 1 d D U P C 1
H69A H 0.889499 0.641992 0.279809 0.170 Uiso 0.533(10) 1 calc R U P C 1
H69B H 0.815876 0.603079 0.261216 0.170 Uiso 0.533(10) 1 calc R U P C 1
C70 C 0.9388(15) 0.5813(7) 0.3521(12) 0.141(4) Uani 0.533(10) 1 d D U P C 1
H70A H 0.909093 0.555994 0.369241 0.170 Uiso 0.533(10) 1 calc R U P C 1
H70B H 0.983774 0.571298 0.324650 0.170 Uiso 0.533(10) 1 calc R U P C 1
C71 C 0.9762(13) 0.6088(9) 0.4087(12) 0.145(4) Uani 0.533(10) 1 d D U P C 1
H71A H 1.020104 0.628713 0.394002 0.174 Uiso 0.533(10) 1 calc R U P C 1
H71B H 1.007074 0.592096 0.452370 0.174 Uiso 0.533(10) 1 calc R U P C 1
C72 C 0.8971(14) 0.6335(9) 0.4244(12) 0.146(5) Uani 0.533(10) 1 d D U P C 1
H72A H 0.880122 0.621192 0.468403 0.175 Uiso 0.533(10) 1 calc R U P C 1
H72B H 0.914319 0.664236 0.434706 0.175 Uiso 0.533(10) 1 calc R U P C 1
C1 C 0.4041(4) 0.7155(2) 0.2467(3) 0.0453(14) Uani 1 1 d . . . . .
C2 C 0.3915(4) 0.6743(2) 0.2130(3) 0.0494(15) Uani 1 1 d . . . . .
H2 H 0.351023 0.654242 0.227089 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4392(4) 0.6625(2) 0.1577(3) 0.0505(16) Uani 1 1 d . . . . .
C4 C 0.4995(4) 0.6925(2) 0.1380(3) 0.0524(16) Uani 1 1 d . . . . .
H4 H 0.530961 0.684772 0.101278 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5146(4) 0.7342(2) 0.1718(3) 0.0457(15) Uani 1 1 d . . . . .
C6 C 0.4658(4) 0.7456(2) 0.2257(3) 0.0457(14) Uani 1 1 d . . . . .
H6 H 0.474202 0.773425 0.248093 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3463(4) 0.7289(2) 0.3014(3) 0.0499(16) Uani 1 1 d . . . . .
C8 C 0.2941(4) 0.7674(2) 0.2851(4) 0.0660(19) Uani 1 1 d . . . . .
H8 H 0.302162 0.785434 0.245783 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2302(5) 0.7793(3) 0.3265(5) 0.080(2) Uani 1 1 d . . . . .
H9 H 0.193504 0.804191 0.313216 0.096 Uiso 1 1 calc R U . . .
C10 C 0.2214(5) 0.7546(3) 0.3865(4) 0.073(2) Uani 1 1 d . . . . .
H10 H 0.178843 0.762674 0.414425 0.088 Uiso 1 1 calc R U . . .
C11 C 0.2755(5) 0.7176(3) 0.4058(4) 0.068(2) Uani 1 1 d . . . . .
H11 H 0.268867 0.700943 0.447020 0.082 Uiso 1 1 calc R U . . .
C12 C 0.3410(4) 0.7042(2) 0.3647(4) 0.0505(16) Uani 1 1 d . . . . .
C25 C 0.4199(5) 0.6202(2) 0.1149(3) 0.0565(17) Uani 1 1 d . . . . .
C26 C 0.3304(5) 0.6135(2) 0.0747(4) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.284635 0.633716 0.078765 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3089(6) 0.5767(3) 0.0283(5) 0.087(3) Uani 1 1 d . . . . .
H27 H 0.248305 0.571809 0.003193 0.105 Uiso 1 1 calc R U . . .
C28 C 0.3769(7) 0.5475(3) 0.0194(5) 0.098(3) Uani 1 1 d . . . . .
H28 H 0.363581 0.523996 -0.014000 0.117 Uiso 1 1 calc R U . . .
C29 C 0.4641(6) 0.5538(3) 0.0607(4) 0.084(2) Uani 1 1 d . . . . .
H29 H 0.509106 0.533400 0.055706 0.101 Uiso 1 1 calc R U . . .
C30 C 0.4896(5) 0.5891(2) 0.1099(4) 0.0601(18) Uani 1 1 d . . . . .
C43 C 0.5801(4) 0.7660(2) 0.1484(4) 0.0507(16) Uani 1 1 d . . . . .
C44 C 0.5686(4) 0.7746(2) 0.0719(4) 0.0621(18) Uani 1 1 d . . . . .
H44 H 0.522159 0.760139 0.037997 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6253(5) 0.8043(3) 0.0459(4) 0.074(2) Uani 1 1 d . . . . .
H45 H 0.615518 0.810103 -0.005140 0.088 Uiso 1 1 calc R U . . .
C46 C 0.6942(5) 0.8248(3) 0.0935(5) 0.076(2) Uani 1 1 d . . . . .
H46 H 0.731675 0.844818 0.075633 0.091 Uiso 1 1 calc R U . . .
C47 C 0.7095(4) 0.8158(2) 0.1700(4) 0.0616(18) Uani 1 1 d . . . . .
H47 H 0.758612 0.829400 0.202471 0.074 Uiso 1 1 calc R U . . .
C48 C 0.6519(4) 0.7865(2) 0.1996(3) 0.0494(15) Uani 1 1 d . . . . .
C49 C 0.8082(4) 0.7914(2) 0.3394(4) 0.0517(16) Uani 1 1 d . . . . .
C50 C 0.8781(5) 0.7684(3) 0.3170(4) 0.073(2) Uani 1 1 d . . . . .
H50 H 0.862707 0.745608 0.282376 0.088 Uiso 1 1 calc R U . . .
C51 C 0.9682(5) 0.7781(3) 0.3439(5) 0.088(3) Uani 1 1 d . . . . .
H51 H 1.013441 0.761481 0.328637 0.105 Uiso 1 1 calc R U . . .
C52 C 0.9929(5) 0.8125(3) 0.3940(5) 0.084(2) Uani 1 1 d . . . . .
H52 H 1.054628 0.819449 0.412139 0.101 Uiso 1 1 calc R U . . .
C53 C 0.9264(6) 0.8359(3) 0.4164(5) 0.084(2) Uani 1 1 d . . . . .
H53 H 0.942431 0.859242 0.449913 0.101 Uiso 1 1 calc R U . . .
C54 C 0.8354(4) 0.8255(2) 0.3900(4) 0.0646(19) Uani 1 1 d . . . . .
H54 H 0.790701 0.841836 0.406468 0.078 Uiso 1 1 calc R U . . .
C55 C 0.6111(4) 0.8065(2) 0.3534(3) 0.0510(16) Uani 1 1 d . . . . .
C56 C 0.6026(6) 0.8518(3) 0.3446(5) 0.081(2) Uani 1 1 d . . . . .
H56 H 0.635033 0.866166 0.313542 0.098 Uiso 1 1 calc R U . . .
C57 C 0.5464(7) 0.8768(3) 0.3813(6) 0.110(3) Uani 1 1 d . . . . .
H57 H 0.543221 0.907434 0.375482 0.132 Uiso 1 1 calc R U . . .
C58 C 0.4962(5) 0.8562(3) 0.4256(6) 0.096(3) Uani 1 1 d . . . . .
H58 H 0.459958 0.872789 0.450807 0.115 Uiso 1 1 calc R U . . .
C59 C 0.4995(6) 0.8119(3) 0.4325(5) 0.094(3) Uani 1 1 d . . . . .
H59 H 0.462450 0.797481 0.459796 0.113 Uiso 1 1 calc R U . . .
C60 C 0.5582(5) 0.7878(3) 0.3988(4) 0.068(2) Uani 1 1 d . . . . .
H60 H 0.562414 0.757372 0.407043 0.082 Uiso 1 1 calc R U . . .
C13 C 0.4222(15) 0.6535(7) 0.5090(5) 0.068(2) Uani 0.484(18) 1 d DG U P D 1
C18 C 0.4075(12) 0.6129(6) 0.5401(7) 0.076(3) Uani 0.484(18) 1 d G U P D 1
H18 H 0.392091 0.588179 0.509530 0.091 Uiso 0.484(18) 1 calc R U P D 1
C17 C 0.4157(13) 0.6092(5) 0.6170(8) 0.085(3) Uani 0.484(18) 1 d G U P D 1
H17 H 0.405894 0.581965 0.637804 0.102 Uiso 0.484(18) 1 calc R U P D 1
C16 C 0.4388(12) 0.6461(6) 0.6627(5) 0.082(3) Uani 0.484(18) 1 d G U P D 1
H16 H 0.444284 0.643581 0.714083 0.099 Uiso 0.484(18) 1 calc R U P D 1
C15 C 0.4535(15) 0.6867(5) 0.6315(7) 0.080(3) Uani 0.484(18) 1 d G U P D 1
H15 H 0.468870 0.711411 0.662090 0.096 Uiso 0.484(18) 1 calc R U P D 1
C14 C 0.4452(18) 0.6904(6) 0.5547(8) 0.073(3) Uani 0.484(18) 1 d G U P D 1
H14 H 0.455067 0.717627 0.533816 0.088 Uiso 0.484(18) 1 calc R U P D 1
C19 C 0.353(2) 0.6033(6) 0.3612(12) 0.089(3) Uani 0.484(18) 1 d DG U P D 1
C20 C 0.268(2) 0.5919(7) 0.3756(12) 0.098(3) Uani 0.484(18) 1 d G U P D 1
H20 H 0.245600 0.607071 0.412020 0.118 Uiso 0.484(18) 1 calc R U P D 1
C21 C 0.2167(14) 0.5579(6) 0.3355(12) 0.110(3) Uani 0.484(18) 1 d G U P D 1
H21 H 0.159925 0.550244 0.345065 0.132 Uiso 0.484(18) 1 calc R U P D 1
C22 C 0.2503(12) 0.5352(5) 0.2810(12) 0.113(4) Uani 0.484(18) 1 d G U P D 1
H22 H 0.215940 0.512414 0.254143 0.135 Uiso 0.484(18) 1 calc R U P D 1
C23 C 0.3352(13) 0.5466(6) 0.2666(11) 0.109(4) Uani 0.484(18) 1 d G U P D 1
H23 H 0.357631 0.531410 0.230177 0.131 Uiso 0.484(18) 1 calc R U P D 1
C24 C 0.3865(14) 0.5806(6) 0.3067(11) 0.100(3) Uani 0.484(18) 1 d G U P D 1
H24 H 0.443307 0.588237 0.297131 0.120 Uiso 0.484(18) 1 calc R U P D 1
C31 C 0.6459(19) 0.5315(4) 0.1769(15) 0.083(3) Uani 0.393(18) 1 d DG U P E 1
C32 C 0.5812(15) 0.5008(6) 0.1890(14) 0.090(3) Uani 0.393(18) 1 d G U P E 1
H32 H 0.521710 0.509894 0.189446 0.108 Uiso 0.393(18) 1 calc R U P E 1
C33 C 0.6055(15) 0.4564(5) 0.2005(13) 0.099(4) Uani 0.393(18) 1 d G U P E 1
H33 H 0.562195 0.435864 0.208608 0.118 Uiso 0.393(18) 1 calc R U P E 1
C34 C 0.6945(16) 0.4428(4) 0.1998(13) 0.100(4) Uani 0.393(18) 1 d G U P E 1
H34 H 0.710690 0.413118 0.207516 0.120 Uiso 0.393(18) 1 calc R U P E 1
C35 C 0.7592(14) 0.4735(6) 0.1877(14) 0.094(3) Uani 0.393(18) 1 d G U P E 1
H35 H 0.818701 0.464403 0.187262 0.113 Uiso 0.393(18) 1 calc R U P E 1
C36 C 0.7349(18) 0.5179(5) 0.1762(15) 0.087(3) Uani 0.393(18) 1 d G U P E 1
H36 H 0.778218 0.538434 0.168100 0.104 Uiso 0.393(18) 1 calc R U P E 1
C37 C 0.684(2) 0.6216(7) 0.1077(14) 0.080(3) Uani 0.393(18) 1 d DG U P E 1
C42 C 0.7221(19) 0.6627(7) 0.1302(11) 0.083(3) Uani 0.393(18) 1 d G U P E 1
H42 H 0.712974 0.675552 0.174223 0.099 Uiso 0.393(18) 1 calc R U P E 1
C41 C 0.7739(15) 0.6848(6) 0.0870(13) 0.092(3) Uani 0.393(18) 1 d G U P E 1
H41 H 0.799481 0.712296 0.102103 0.110 Uiso 0.393(18) 1 calc R U P E 1
C40 C 0.7876(14) 0.6656(7) 0.0213(11) 0.094(4) Uani 0.393(18) 1 d G U P E 1
H40 H 0.822258 0.680353 -0.007637 0.113 Uiso 0.393(18) 1 calc R U P E 1
C39 C 0.7494(16) 0.6245(8) -0.0013(11) 0.100(4) Uani 0.393(18) 1 d G U P E 1
H39 H 0.758528 0.611665 -0.045257 0.120 Uiso 0.393(18) 1 calc R U P E 1
C38 C 0.6976(18) 0.6025(6) 0.0419(15) 0.092(3) Uani 0.393(18) 1 d G U P E 1
H38 H 0.672021 0.574921 0.026863 0.111 Uiso 0.393(18) 1 calc R U P E 1
C13A C 0.4279(14) 0.6558(7) 0.5100(5) 0.068(2) Uani 0.516(18) 1 d DG U P D 2
C18A C 0.4359(11) 0.6167(5) 0.5512(7) 0.075(3) Uani 0.516(18) 1 d G U P D 2
H18A H 0.429223 0.589516 0.526712 0.090 Uiso 0.516(18) 1 calc R U P D 2
C17A C 0.4539(12) 0.6183(4) 0.6289(7) 0.080(3) Uani 0.516(18) 1 d G U P D 2
H17A H 0.459300 0.592181 0.656444 0.096 Uiso 0.516(18) 1 calc R U P D 2
C16A C 0.4640(12) 0.6590(5) 0.6655(5) 0.082(3) Uani 0.516(18) 1 d G U P D 2
H16A H 0.476031 0.660054 0.717484 0.099 Uiso 0.516(18) 1 calc R U P D 2
C15A C 0.4560(15) 0.6981(4) 0.6243(7) 0.082(3) Uani 0.516(18) 1 d G U P D 2
H15A H 0.462685 0.725263 0.648793 0.099 Uiso 0.516(18) 1 calc R U P D 2
C14A C 0.4380(17) 0.6965(5) 0.5466(7) 0.075(3) Uani 0.516(18) 1 d G U P D 2
H14A H 0.432608 0.722599 0.519061 0.090 Uiso 0.516(18) 1 calc R U P D 2
C19A C 0.3548(18) 0.6019(5) 0.3686(12) 0.089(3) Uani 0.516(18) 1 d DG U P D 2
C20A C 0.2704(19) 0.5932(6) 0.3862(12) 0.099(3) Uani 0.516(18) 1 d G U P D 2
H20A H 0.245076 0.613542 0.414131 0.118 Uiso 0.516(18) 1 calc R U P D 2
C21A C 0.2238(13) 0.5541(6) 0.3622(11) 0.110(3) Uani 0.516(18) 1 d G U P D 2
H21A H 0.167369 0.548280 0.373984 0.132 Uiso 0.516(18) 1 calc R U P D 2
C22A C 0.2617(12) 0.5237(4) 0.3205(11) 0.112(4) Uani 0.516(18) 1 d G U P D 2
H22A H 0.230546 0.497514 0.304410 0.134 Uiso 0.516(18) 1 calc R U P D 2
C23A C 0.3461(12) 0.5324(5) 0.3029(11) 0.110(3) Uani 0.516(18) 1 d G U P D 2
H23A H 0.371429 0.512008 0.274983 0.133 Uiso 0.516(18) 1 calc R U P D 2
C24A C 0.3927(13) 0.5715(6) 0.3269(10) 0.099(3) Uani 0.516(18) 1 d G U P D 2
H24A H 0.449137 0.577270 0.315129 0.119 Uiso 0.516(18) 1 calc R U P D 2
C31A C 0.6611(12) 0.5342(3) 0.1747(9) 0.079(3) Uani 0.607(18) 1 d DG U P E 2
C32A C 0.6122(10) 0.5005(4) 0.2002(8) 0.090(3) Uani 0.607(18) 1 d G U P E 2
H32A H 0.554428 0.506268 0.209541 0.108 Uiso 0.607(18) 1 calc R U P E 2
C33A C 0.6496(11) 0.4582(3) 0.2116(8) 0.097(3) Uani 0.607(18) 1 d G U P E 2
H33A H 0.616864 0.435660 0.228694 0.117 Uiso 0.607(18) 1 calc R U P E 2
C34A C 0.7359(11) 0.4496(3) 0.1976(8) 0.101(3) Uani 0.607(18) 1 d G U P E 2
H34A H 0.760954 0.421287 0.205288 0.122 Uiso 0.607(18) 1 calc R U P E 2
C35A C 0.7848(10) 0.4833(4) 0.1721(9) 0.100(3) Uani 0.607(18) 1 d G U P E 2
H35A H 0.842610 0.477522 0.162730 0.120 Uiso 0.607(18) 1 calc R U P E 2
C36A C 0.7474(12) 0.5256(4) 0.1606(10) 0.088(3) Uani 0.607(18) 1 d G U P E 2
H36A H 0.780177 0.548130 0.143576 0.105 Uiso 0.607(18) 1 calc R U P E 2
C37A C 0.6863(12) 0.6302(4) 0.1185(9) 0.079(3) Uani 0.607(18) 1 d DG U P E 2
C42A C 0.7241(12) 0.6692(5) 0.1526(8) 0.079(3) Uani 0.607(18) 1 d G U P E 2
H42A H 0.714809 0.676893 0.199561 0.095 Uiso 0.607(18) 1 calc R U P E 2
C41A C 0.7757(9) 0.6965(4) 0.1166(8) 0.087(3) Uani 0.607(18) 1 d G U P E 2
H41A H 0.800954 0.722582 0.139399 0.104 Uiso 0.607(18) 1 calc R U P E 2
C40A C 0.7896(9) 0.6850(5) 0.0464(7) 0.091(3) Uani 0.607(18) 1 d G U P E 2
H40A H 0.824083 0.703281 0.022284 0.109 Uiso 0.607(18) 1 calc R U P E 2
C39A C 0.7518(9) 0.6460(5) 0.0123(7) 0.098(3) Uani 0.607(18) 1 d G U P E 2
H39A H 0.761067 0.638293 -0.034671 0.118 Uiso 0.607(18) 1 calc R U P E 2
C38A C 0.7002(10) 0.6187(4) 0.0483(9) 0.091(3) Uani 0.607(18) 1 d G U P E 2
H38A H 0.674921 0.592604 0.025489 0.109 Uiso 0.607(18) 1 calc R U P E 2
C61A C 0.801(5) 0.712(3) 0.514(3) 0.111(4) Uani 0.165(10) 1 d D U P A 2
H61C H 0.796101 0.736862 0.480067 0.133 Uiso 0.165(10) 1 calc R U P A 2
H61D H 0.860965 0.698200 0.518261 0.133 Uiso 0.165(10) 1 calc R U P A 2
C62A C 0.788(4) 0.7261(17) 0.588(3) 0.109(4) Uani 0.165(10) 1 d D U P A 2
H62C H 0.846770 0.732220 0.621360 0.131 Uiso 0.165(10) 1 calc R U P A 2
H62D H 0.750129 0.752508 0.583407 0.131 Uiso 0.165(10) 1 calc R U P A 2
C63A C 0.742(4) 0.6886(18) 0.6156(17) 0.106(4) Uani 0.165(10) 1 d D U P A 2
H63C H 0.688862 0.698965 0.633482 0.127 Uiso 0.165(10) 1 calc R U P A 2
H63D H 0.783780 0.674018 0.656601 0.127 Uiso 0.165(10) 1 calc R U P A 2
C64A C 0.712(4) 0.6573(15) 0.5516(16) 0.103(5) Uani 0.165(10) 1 d D U P A 2
H64C H 0.747943 0.630156 0.560146 0.124 Uiso 0.165(10) 1 calc R U P A 2
H64D H 0.647695 0.650104 0.544974 0.124 Uiso 0.165(10) 1 calc R U P A 2
C65A C 0.673(2) 0.5688(8) 0.5023(11) 0.142(5) Uani 0.415(9) 1 d D U P B 2
H65C H 0.618386 0.580358 0.516996 0.170 Uiso 0.415(9) 1 calc R U P B 2
H65D H 0.726945 0.581907 0.534039 0.170 Uiso 0.415(9) 1 calc R U P B 2
C66A C 0.676(2) 0.5205(8) 0.5075(14) 0.143(4) Uani 0.415(9) 1 d D U P B 2
H66C H 0.713622 0.511244 0.555197 0.172 Uiso 0.415(9) 1 calc R U P B 2
H66D H 0.614312 0.508538 0.503129 0.172 Uiso 0.415(9) 1 calc R U P B 2
C67A C 0.7127(19) 0.5058(8) 0.4499(14) 0.142(4) Uani 0.415(9) 1 d D U P B 2
H67C H 0.706261 0.474104 0.441842 0.170 Uiso 0.415(9) 1 calc R U P B 2
H67D H 0.776164 0.514858 0.454437 0.170 Uiso 0.415(9) 1 calc R U P B 2
C68A C 0.635(2) 0.5368(7) 0.3843(13) 0.142(4) Uani 0.415(9) 1 d D U P B 2
H68C H 0.646117 0.535270 0.334102 0.171 Uiso 0.415(9) 1 calc R U P B 2
H68D H 0.570973 0.530450 0.383866 0.171 Uiso 0.415(9) 1 calc R U P B 2
C69A C 0.8418(14) 0.5923(7) 0.3242(16) 0.142(5) Uani 0.467(10) 1 d D U P C 2
H69C H 0.799710 0.589234 0.275832 0.171 Uiso 0.467(10) 1 calc R U P C 2
H69D H 0.840011 0.565655 0.353347 0.171 Uiso 0.467(10) 1 calc R U P C 2
C70A C 0.9504(14) 0.6039(9) 0.3150(15) 0.145(4) Uani 0.467(10) 1 d D U P C 2
H70C H 0.989604 0.578075 0.326617 0.175 Uiso 0.467(10) 1 calc R U P C 2
H70D H 0.950195 0.613408 0.264323 0.175 Uiso 0.467(10) 1 calc R U P C 2
C71A C 0.9803(14) 0.6371(9) 0.3644(17) 0.144(4) Uani 0.467(10) 1 d D U P C 2
H71C H 1.017160 0.658082 0.343564 0.173 Uiso 0.467(10) 1 calc R U P C 2
H71D H 1.017457 0.625223 0.410527 0.173 Uiso 0.467(10) 1 calc R U P C 2
C72A C 0.8984(14) 0.6584(7) 0.3784(17) 0.143(4) Uani 0.467(10) 1 d D U P C 2
H72C H 0.909980 0.667545 0.430468 0.171 Uiso 0.467(10) 1 calc R U P C 2
H72D H 0.885844 0.684866 0.347768 0.171 Uiso 0.467(10) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1 2.199(4) . ?
Pr1 O2 2.207(4) . ?
Pr1 O3 2.216(4) . ?
Pr1 O4 2.617(5) . ?
Pr1 O5 2.603(5) . ?
Pr1 O6 2.603(5) . ?
Si1 O1 1.607(4) . ?
Si1 C12 1.901(7) . ?
Si1 C13 1.921(9) . ?
Si1 C19 1.888(10) . ?
Si1 C13A 1.927(9) . ?
Si1 C19A 1.877(9) . ?
Si2 O2 1.606(4) . ?
Si2 C30 1.888(7) . ?
Si2 C31 1.918(11) . ?
Si2 C37 1.893(11) . ?
Si2 C31A 1.910(7) . ?
Si2 C37A 1.927(7) . ?
Si3 O3 1.595(4) . ?
Si3 C48 1.901(6) . ?
Si3 C49 1.891(6) . ?
Si3 C55 1.874(6) . ?
O4 C61 1.442(10) . ?
O4 C64 1.448(10) . ?
O4 C61A 1.44(2) . ?
O4 C64A 1.44(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.478(17) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.475(15) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.496(15) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
O5 C65 1.448(15) . ?
O5 C68 1.478(15) . ?
O5 C65A 1.438(17) . ?
O5 C68A 1.479(18) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.439(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.321(17) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.676(18) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
O6 C69 1.455(16) . ?
O6 C72 1.404(17) . ?
O6 C69A 1.441(17) . ?
O6 C72A 1.388(18) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.725(19) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.347(18) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.475(19) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C1 C2 1.381(8) . ?
C1 C6 1.405(8) . ?
C1 C7 1.511(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.407(8) . ?
C3 C4 1.376(8) . ?
C3 C25 1.491(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(8) . ?
C5 C6 1.391(8) . ?
C5 C43 1.496(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(9) . ?
C7 C12 1.394(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.356(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.416(8) . ?
C25 C26 1.388(9) . ?
C25 C30 1.418(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(9) . ?
C43 C44 1.397(8) . ?
C43 C48 1.401(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.387(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.343(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.395(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.421(8) . ?
C49 C50 1.386(9) . ?
C49 C54 1.385(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.356(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.353(11) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.379(9) . ?
C55 C60 1.385(9) . ?
C56 H56 0.9300 . ?
C56 C57 1.404(11) . ?
C57 H57 0.9300 . ?
C57 C58 1.367(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.343(11) . ?
C59 H59 0.9300 . ?
C59 C60 1.383(10) . ?
C60 H60 0.9300 . ?
C13 C18 1.3900 . ?
C13 C14 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C36 1.3900 . ?
C36 H36 0.9300 . ?
C37 C42 1.3900 . ?
C37 C38 1.3900 . ?
C42 H42 0.9300 . ?
C42 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C38 1.3900 . ?
C38 H38 0.9300 . ?
C13A C18A 1.3900 . ?
C13A C14A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.3900 . ?
C24A H24A 0.9300 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A H32A 0.9300 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9300 . ?
C33A C34A 1.3900 . ?
C34A H34A 0.9300 . ?
C34A C35A 1.3900 . ?
C35A H35A 0.9300 . ?
C35A C36A 1.3900 . ?
C36A H36A 0.9300 . ?
C37A C42A 1.3900 . ?
C37A C38A 1.3900 . ?
C42A H42A 0.9300 . ?
C42A C41A 1.3900 . ?
C41A H41A 0.9300 . ?
C41A C40A 1.3900 . ?
C40A H40A 0.9300 . ?
C40A C39A 1.3900 . ?
C39A H39A 0.9300 . ?
C39A C38A 1.3900 . ?
C38A H38A 0.9300 . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.48(2) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.47(2) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.49(2) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A C66A 1.46(2) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C67A 1.37(2) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.75(2) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.70(2) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A C71A 1.356(19) . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C71A C72A 1.45(2) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 O2 103.55(15) . . ?
O1 Pr1 O3 105.00(15) . . ?
O1 Pr1 O4 88.18(16) . . ?
O1 Pr1 O5 84.82(17) . . ?
O1 Pr1 O6 156.91(17) . . ?
O2 Pr1 O3 106.89(15) . . ?
O2 Pr1 O4 161.23(17) . . ?
O2 Pr1 O5 86.90(17) . . ?
O2 Pr1 O6 87.13(17) . . ?
O3 Pr1 O4 83.58(16) . . ?
O3 Pr1 O5 160.19(17) . . ?
O3 Pr1 O6 90.97(17) . . ?
O5 Pr1 O4 79.53(18) . . ?
O5 Pr1 O6 75.25(19) . . ?
O6 Pr1 O4 76.96(18) . . ?
O1 Si1 C12 113.6(2) . . ?
O1 Si1 C13 111.0(7) . . ?
O1 Si1 C19 110.6(9) . . ?
O1 Si1 C13A 108.4(7) . . ?
O1 Si1 C19A 111.6(9) . . ?
C12 Si1 C13 106.5(7) . . ?
C12 Si1 C13A 106.2(7) . . ?
C19 Si1 C12 107.4(10) . . ?
C19 Si1 C13 107.6(7) . . ?
C19A Si1 C12 110.0(9) . . ?
C19A Si1 C13A 106.5(7) . . ?
O2 Si2 C30 112.9(3) . . ?
O2 Si2 C31 108.4(8) . . ?
O2 Si2 C37 115.7(9) . . ?
O2 Si2 C31A 109.7(5) . . ?
O2 Si2 C37A 106.4(5) . . ?
C30 Si2 C31 101.5(9) . . ?
C30 Si2 C37 108.3(10) . . ?
C30 Si2 C31A 107.2(6) . . ?
C30 Si2 C37A 111.5(6) . . ?
C37 Si2 C31 109.0(8) . . ?
C31A Si2 C37A 109.0(5) . . ?
O3 Si3 C48 112.3(3) . . ?
O3 Si3 C49 109.0(3) . . ?
O3 Si3 C55 111.4(3) . . ?
C49 Si3 C48 107.6(3) . . ?
C55 Si3 C48 108.8(3) . . ?
C55 Si3 C49 107.5(3) . . ?
Si1 O1 Pr1 173.1(3) . . ?
Si2 O2 Pr1 165.9(3) . . ?
Si3 O3 Pr1 170.6(3) . . ?
C61 O4 Pr1 124.8(6) . . ?
C61 O4 C64 103.8(8) . . ?
C64 O4 Pr1 123.8(5) . . ?
C61A O4 Pr1 133.0(19) . . ?
C61A O4 C64A 106(2) . . ?
C64A O4 Pr1 120.0(15) . . ?
O4 C61 H61A 109.9 . . ?
O4 C61 H61B 109.9 . . ?
O4 C61 C62 109.1(11) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
C61 C62 H62A 110.6 . . ?
C61 C62 H62B 110.6 . . ?
H62A C62 H62B 108.8 . . ?
C63 C62 C61 105.5(10) . . ?
C63 C62 H62A 110.6 . . ?
C63 C62 H62B 110.6 . . ?
C62 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
C62 C63 C64 105.4(10) . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
O4 C64 C63 107.0(9) . . ?
O4 C64 H64A 110.3 . . ?
O4 C64 H64B 110.3 . . ?
C63 C64 H64A 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
C65 O5 Pr1 127.0(9) . . ?
C65 O5 C68 110.1(10) . . ?
C68 O5 Pr1 120.4(8) . . ?
C65A O5 Pr1 130.2(10) . . ?
C65A O5 C68A 105.5(14) . . ?
C68A O5 Pr1 119.1(10) . . ?
O5 C65 H65A 110.6 . . ?
O5 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 O5 105.9(14) . . ?
C66 C65 H65A 110.6 . . ?
C66 C65 H65B 110.6 . . ?
C65 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C67 C66 C65 114.1(17) . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C66 C67 H67A 110.5 . . ?
C66 C67 H67B 110.5 . . ?
C66 C67 C68 106.3(15) . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
O5 C68 C67 99.3(12) . . ?
O5 C68 H68A 111.9 . . ?
O5 C68 H68B 111.9 . . ?
C67 C68 H68A 111.9 . . ?
C67 C68 H68B 111.9 . . ?
H68A C68 H68B 109.6 . . ?
C69 O6 Pr1 124.4(9) . . ?
C72 O6 Pr1 130.6(9) . . ?
C72 O6 C69 104.7(13) . . ?
C69A O6 Pr1 118.4(9) . . ?
C72A O6 Pr1 128.4(10) . . ?
C72A O6 C69A 109.0(13) . . ?
O6 C69 H69A 112.8 . . ?
O6 C69 H69B 112.8 . . ?
O6 C69 C70 94.9(12) . . ?
H69A C69 H69B 110.2 . . ?
C70 C69 H69A 112.8 . . ?
C70 C69 H69B 112.8 . . ?
C69 C70 H70A 112.1 . . ?
C69 C70 H70B 112.1 . . ?
H70A C70 H70B 109.7 . . ?
C71 C70 C69 98.4(15) . . ?
C71 C70 H70A 112.1 . . ?
C71 C70 H70B 112.1 . . ?
C70 C71 H71A 110.9 . . ?
C70 C71 H71B 110.9 . . ?
C70 C71 C72 104.4(17) . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
O6 C72 C71 110.8(15) . . ?
O6 C72 H72A 109.5 . . ?
O6 C72 H72B 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 108.1 . . ?
C2 C1 C6 119.4(5) . . ?
C2 C1 C7 119.7(5) . . ?
C6 C1 C7 120.7(5) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C25 121.7(6) . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 C25 119.1(6) . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C43 120.1(6) . . ?
C6 C5 C4 118.5(6) . . ?
C6 C5 C43 121.4(6) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 116.9(6) . . ?
C8 C7 C12 119.5(6) . . ?
C12 C7 C1 123.6(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(7) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(7) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(7) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 Si1 126.1(4) . . ?
C7 C12 C11 117.5(6) . . ?
C11 C12 Si1 116.3(5) . . ?
C26 C25 C3 117.1(6) . . ?
C26 C25 C30 120.0(6) . . ?
C30 C25 C3 122.8(6) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(7) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(8) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.7(8) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 118.1 . . ?
C28 C29 C30 123.7(8) . . ?
C30 C29 H29 118.1 . . ?
C25 C30 Si2 123.7(5) . . ?
C29 C30 Si2 119.6(6) . . ?
C29 C30 C25 116.7(7) . . ?
C44 C43 C5 117.5(6) . . ?
C44 C43 C48 119.8(6) . . ?
C48 C43 C5 122.6(6) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(7) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.7(7) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.7(7) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.7(7) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 Si3 124.6(5) . . ?
C43 C48 C47 117.0(6) . . ?
C47 C48 Si3 118.0(5) . . ?
C50 C49 Si3 119.1(5) . . ?
C54 C49 Si3 124.7(5) . . ?
C54 C49 C50 116.2(6) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 C49 122.3(7) . . ?
C51 C50 H50 118.9 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(7) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.3(7) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(8) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 119.1 . . ?
C53 C54 C49 121.8(7) . . ?
C53 C54 H54 119.1 . . ?
C56 C55 Si3 121.7(5) . . ?
C56 C55 C60 115.2(7) . . ?
C60 C55 Si3 123.0(6) . . ?
C55 C56 H56 119.2 . . ?
C55 C56 C57 121.7(8) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.1(8) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.7(7) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 120.2 . . ?
C58 C59 C60 119.7(8) . . ?
C60 C59 H59 120.2 . . ?
C55 C60 H60 118.2 . . ?
C59 C60 C55 123.5(7) . . ?
C59 C60 H60 118.2 . . ?
C18 C13 Si1 117.1(10) . . ?
C18 C13 C14 120.0 . . ?
C14 C13 Si1 122.8(10) . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C20 C19 Si1 121.1(14) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 Si1 118.2(13) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C32 C31 Si2 118.7(13) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 Si2 121.2(13) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C37 Si2 119.2(13) . . ?
C42 C37 C38 120.0 . . ?
C38 C37 Si2 120.8(13) . . ?
C37 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C18A C13A Si1 121.0(10) . . ?
C18A C13A C14A 120.0 . . ?
C14A C13A Si1 118.6(10) . . ?
C13A C18A H18A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C20A C19A Si1 118.6(13) . . ?
C20A C19A C24A 120.0 . . ?
C24A C19A Si1 121.4(13) . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C32A C31A Si2 118.8(8) . . ?
C32A C31A C36A 120.0 . . ?
C36A C31A Si2 121.0(8) . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C42A C37A Si2 120.4(8) . . ?
C42A C37A C38A 120.0 . . ?
C38A C37A Si2 119.5(8) . . ?
C37A C42A H42A 120.0 . . ?
C37A C42A C41A 120.0 . . ?
C41A C42A H42A 120.0 . . ?
C42A C41A H41A 120.0 . . ?
C40A C41A C42A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
O4 C61A H61C 110.6 . . ?
O4 C61A H61D 110.6 . . ?
O4 C61A C62A 106(2) . . ?
H61C C61A H61D 108.7 . . ?
C62A C61A H61C 110.6 . . ?
C62A C61A H61D 110.6 . . ?
C61A C62A H62C 110.7 . . ?
C61A C62A H62D 110.7 . . ?
H62C C62A H62D 108.8 . . ?
C63A C62A C61A 105(2) . . ?
C63A C62A H62C 110.7 . . ?
C63A C62A H62D 110.7 . . ?
C62A C63A H63C 110.3 . . ?
C62A C63A H63D 110.3 . . ?
C62A C63A C64A 107.0(19) . . ?
H63C C63A H63D 108.6 . . ?
C64A C63A H63C 110.3 . . ?
C64A C63A H63D 110.3 . . ?
O4 C64A C63A 105.7(19) . . ?
O4 C64A H64C 110.6 . . ?
O4 C64A H64D 110.6 . . ?
C63A C64A H64C 110.6 . . ?
C63A C64A H64D 110.6 . . ?
H64C C64A H64D 108.7 . . ?
O5 C65A H65C 110.9 . . ?
O5 C65A H65D 110.9 . . ?
O5 C65A C66A 104.4(15) . . ?
H65C C65A H65D 108.9 . . ?
C66A C65A H65C 110.9 . . ?
C66A C65A H65D 110.9 . . ?
C65A C66A H66C 110.4 . . ?
C65A C66A H66D 110.4 . . ?
H66C C66A H66D 108.6 . . ?
C67A C66A C65A 107(2) . . ?
C67A C66A H66C 110.4 . . ?
C67A C66A H66D 110.4 . . ?
C66A C67A H67C 113.2 . . ?
C66A C67A H67D 113.2 . . ?
C66A C67A C68A 92.3(18) . . ?
H67C C67A H67D 110.6 . . ?
C68A C67A H67C 113.2 . . ?
C68A C67A H67D 113.2 . . ?
O5 C68A C67A 90.0(13) . . ?
O5 C68A H68C 113.6 . . ?
O5 C68A H68D 113.6 . . ?
C67A C68A H68C 113.6 . . ?
C67A C68A H68D 113.6 . . ?
H68C C68A H68D 110.9 . . ?
O6 C69A H69C 111.6 . . ?
O6 C69A H69D 111.6 . . ?
O6 C69A C70A 101.0(13) . . ?
H69C C69A H69D 109.4 . . ?
C70A C69A H69C 111.6 . . ?
C70A C69A H69D 111.6 . . ?
C69A C70A H70C 110.7 . . ?
C69A C70A H70D 110.7 . . ?
H70C C70A H70D 108.8 . . ?
C71A C70A C69A 105.4(16) . . ?
C71A C70A H70C 110.7 . . ?
C71A C70A H70D 110.7 . . ?
C70A C71A H71C 110.5 . . ?
C70A C71A H71D 110.5 . . ?
C70A C71A C72A 106.2(18) . . ?
H71C C71A H71D 108.7 . . ?
C72A C71A H71C 110.5 . . ?
C72A C71A H71D 110.5 . . ?
O6 C72A C71A 113.1(16) . . ?
O6 C72A H72C 109.0 . . ?
O6 C72A H72D 109.0 . . ?
C71A C72A H72C 109.0 . . ?
C71A C72A H72D 109.0 . . ?
H72C C72A H72D 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pr1 O4 C61 C62 123.3(9) . . . . ?
Pr1 O4 C64 C63 -120.0(7) . . . . ?
Pr1 O4 C61A C62A 157(3) . . . . ?
Pr1 O4 C64A C63A -163(3) . . . . ?
Pr1 O5 C65 C66 140.3(13) . . . . ?
Pr1 O5 C68 C67 -144.7(11) . . . . ?
Pr1 O5 C65A C66A 174.7(14) . . . . ?
Pr1 O5 C68A C67A 156.0(11) . . . . ?
Pr1 O6 C69 C70 -146.9(11) . . . . ?
Pr1 O6 C72 C71 167.8(13) . . . . ?
Pr1 O6 C69A C70A 156.3(14) . . . . ?
Pr1 O6 C72A C71A -167.4(16) . . . . ?
Si1 C13 C18 C17 176.7(13) . . . . ?
Si1 C13 C14 C15 -176.5(14) . . . . ?
Si1 C19 C20 C21 170.2(17) . . . . ?
Si1 C19 C24 C23 -170.5(17) . . . . ?
Si1 C13A C18A C17A 173.5(13) . . . . ?
Si1 C13A C14A C15A -173.6(13) . . . . ?
Si1 C19A C20A C21A -179.4(16) . . . . ?
Si1 C19A C24A C23A 179.4(16) . . . . ?
Si2 C31 C32 C33 -176.8(18) . . . . ?
Si2 C31 C36 C35 176.7(18) . . . . ?
Si2 C37 C42 C41 -178.8(19) . . . . ?
Si2 C37 C38 C39 179(2) . . . . ?
Si2 C31A C32A C33A -175.5(12) . . . . ?
Si2 C31A C36A C35A 175.4(12) . . . . ?
Si2 C37A C42A C41A -178.2(12) . . . . ?
Si2 C37A C38A C39A 178.2(12) . . . . ?
Si3 C49 C50 C51 -176.0(7) . . . . ?
Si3 C49 C54 C53 176.9(6) . . . . ?
Si3 C55 C56 C57 179.2(7) . . . . ?
Si3 C55 C60 C59 -176.2(6) . . . . ?
O1 Si1 C19 C20 172.9(6) . . . . ?
O1 Si1 C19 C24 -16.8(14) . . . . ?
O1 Si1 C19A C20A 173.3(6) . . . . ?
O1 Si1 C19A C24A -6.1(15) . . . . ?
O2 Si2 C30 C25 34.0(7) . . . . ?
O2 Si2 C30 C29 -145.0(6) . . . . ?
O2 Si2 C37 C42 -13.3(15) . . . . ?
O2 Si2 C37 C38 167.9(9) . . . . ?
O3 Si3 C49 C50 52.4(6) . . . . ?
O3 Si3 C49 C54 -124.5(6) . . . . ?
O3 Si3 C55 C56 -176.3(6) . . . . ?
O3 Si3 C55 C60 0.7(6) . . . . ?
O4 C61 C62 C63 12.8(16) . . . . ?
O4 C61A C62A C63A 27(8) . . . . ?
C61 O4 C64 C63 30.6(13) . . . . ?
C61 C62 C63 C64 6.3(14) . . . . ?
C62 C63 C64 O4 -23.1(12) . . . . ?
C64 O4 C61 C62 -27.0(15) . . . . ?
O5 C65 C66 C67 15(3) . . . . ?
O5 C65A C66A C67A 25(3) . . . . ?
C65 O5 C68 C67 18.5(18) . . . . ?
C65 C66 C67 C68 -3(3) . . . . ?
C66 C67 C68 O5 -9(2) . . . . ?
C68 O5 C65 C66 -22(2) . . . . ?
O6 C69 C70 C71 -51(2) . . . . ?
O6 C69A C70A C71A 16(3) . . . . ?
C69 O6 C72 C71 -18(3) . . . . ?
C69 C70 C71 C72 41(2) . . . . ?
C70 C71 C72 O6 -19(3) . . . . ?
C72 O6 C69 C70 38.4(19) . . . . ?
C1 C2 C3 C4 0.6(9) . . . . ?
C1 C2 C3 C25 -173.6(6) . . . . ?
C1 C7 C8 C9 171.7(6) . . . . ?
C1 C7 C12 Si1 9.4(9) . . . . ?
C1 C7 C12 C11 -172.2(6) . . . . ?
C2 C1 C6 C5 -0.4(9) . . . . ?
C2 C1 C7 C8 -122.4(7) . . . . ?
C2 C1 C7 C12 55.6(8) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C2 C3 C25 C26 58.3(9) . . . . ?
C2 C3 C25 C30 -126.4(7) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C3 C4 C5 C43 -179.4(6) . . . . ?
C3 C25 C26 C27 174.4(7) . . . . ?
C3 C25 C30 Si2 8.8(9) . . . . ?
C3 C25 C30 C29 -172.1(7) . . . . ?
C4 C3 C25 C26 -115.9(7) . . . . ?
C4 C3 C25 C30 59.4(9) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
C4 C5 C43 C44 51.1(8) . . . . ?
C4 C5 C43 C48 -127.8(6) . . . . ?
C5 C43 C44 C45 178.8(6) . . . . ?
C5 C43 C48 Si3 6.5(9) . . . . ?
C5 C43 C48 C47 179.7(6) . . . . ?
C6 C1 C2 C3 -0.5(9) . . . . ?
C6 C1 C7 C8 53.0(8) . . . . ?
C6 C1 C7 C12 -128.9(7) . . . . ?
C6 C5 C43 C44 -127.1(6) . . . . ?
C6 C5 C43 C48 53.9(8) . . . . ?
C7 C1 C2 C3 175.0(5) . . . . ?
C7 C1 C6 C5 -175.9(5) . . . . ?
C7 C8 C9 C10 3.6(12) . . . . ?
C8 C7 C12 Si1 -172.6(5) . . . . ?
C8 C7 C12 C11 5.8(9) . . . . ?
C8 C9 C10 C11 -0.4(12) . . . . ?
C9 C10 C11 C12 0.0(12) . . . . ?
C10 C11 C12 Si1 175.8(6) . . . . ?
C10 C11 C12 C7 -2.7(10) . . . . ?
C12 Si1 C19 C20 -62.8(9) . . . . ?
C12 Si1 C19 C24 107.6(12) . . . . ?
C12 Si1 C19A C20A -59.7(9) . . . . ?
C12 Si1 C19A C24A 120.9(11) . . . . ?
C12 C7 C8 C9 -6.4(10) . . . . ?
C25 C3 C4 C5 174.6(6) . . . . ?
C25 C26 C27 C28 -2.7(13) . . . . ?
C26 C25 C30 Si2 -176.0(5) . . . . ?
C26 C25 C30 C29 3.0(10) . . . . ?
C26 C27 C28 C29 4.3(14) . . . . ?
C27 C28 C29 C30 -2.2(14) . . . . ?
C28 C29 C30 Si2 177.7(7) . . . . ?
C28 C29 C30 C25 -1.4(12) . . . . ?
C30 Si2 O2 Pr1 -123.7(10) . . . . ?
C30 Si2 C37 C42 114.6(12) . . . . ?
C30 Si2 C37 C38 -64.2(13) . . . . ?
C30 C25 C26 C27 -1.1(11) . . . . ?
C43 C5 C6 C1 179.5(5) . . . . ?
C43 C44 C45 C46 1.7(11) . . . . ?
C44 C43 C48 Si3 -172.4(5) . . . . ?
C44 C43 C48 C47 0.8(9) . . . . ?
C44 C45 C46 C47 0.5(12) . . . . ?
C45 C46 C47 C48 -2.1(11) . . . . ?
C46 C47 C48 Si3 175.0(6) . . . . ?
C46 C47 C48 C43 1.4(10) . . . . ?
C48 Si3 C49 C50 -69.7(6) . . . . ?
C48 Si3 C49 C54 113.4(6) . . . . ?
C48 Si3 C55 C56 -52.0(7) . . . . ?
C48 Si3 C55 C60 125.0(6) . . . . ?
C48 C43 C44 C45 -2.3(10) . . . . ?
C49 Si3 C55 C56 64.2(7) . . . . ?
C49 Si3 C55 C60 -118.7(6) . . . . ?
C49 C50 C51 C52 -1.6(13) . . . . ?
C50 C49 C54 C53 0.0(11) . . . . ?
C50 C51 C52 C53 0.8(14) . . . . ?
C51 C52 C53 C54 0.3(13) . . . . ?
C52 C53 C54 C49 -0.7(13) . . . . ?
C54 C49 C50 C51 1.2(11) . . . . ?
C55 Si3 C49 C50 173.3(5) . . . . ?
C55 Si3 C49 C54 -3.6(7) . . . . ?
C55 C56 C57 C58 -1.8(15) . . . . ?
C56 C55 C60 C59 1.0(11) . . . . ?
C56 C57 C58 C59 -1.4(15) . . . . ?
C57 C58 C59 C60 4.3(15) . . . . ?
C58 C59 C60 C55 -4.2(14) . . . . ?
C60 C55 C56 C57 1.9(12) . . . . ?
C13 Si1 C19 C20 51.5(12) . . . . ?
C13 Si1 C19 C24 -138.1(12) . . . . ?
C13 C18 C17 C16 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C31 Si2 O2 Pr1 124.6(14) . . . . ?
C31 Si2 C30 C25 149.8(10) . . . . ?
C31 Si2 C30 C29 -29.2(10) . . . . ?
C31 Si2 C37 C42 -135.7(14) . . . . ?
C31 Si2 C37 C38 45.5(17) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C37 Si2 O2 Pr1 1.9(15) . . . . ?
C37 Si2 C30 C25 -95.5(10) . . . . ?
C37 Si2 C30 C29 85.5(10) . . . . ?
C37 C42 C41 C40 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C42 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C13A Si1 C19A C20A 55.1(11) . . . . ?
C13A Si1 C19A C24A -124.3(13) . . . . ?
C13A C18A C17A C16A 0.0 . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C18A C17A C16A C15A 0.0 . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C16A C15A C14A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C31A Si2 O2 Pr1 116.8(12) . . . . ?
C31A Si2 C30 C25 154.9(7) . . . . ?
C31A Si2 C30 C29 -24.1(8) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
C37A Si2 O2 Pr1 -1.0(13) . . . . ?
C37A Si2 C30 C25 -85.8(8) . . . . ?
C37A Si2 C30 C29 95.2(8) . . . . ?
C37A C42A C41A C40A 0.0 . . . . ?
C42A C37A C38A C39A 0.0 . . . . ?
C42A C41A C40A C39A 0.0 . . . . ?
C41A C40A C39A C38A 0.0 . . . . ?
C40A C39A C38A C37A 0.0 . . . . ?
C38A C37A C42A C41A 0.0 . . . . ?
C61A O4 C64A C63A 25(6) . . . . ?
C61A C62A C63A C64A -11(8) . . . . ?
C62A C63A C64A O4 -9(7) . . . . ?
C64A O4 C61A C62A -33(7) . . . . ?
C65A O5 C68A C67A -47(2) . . . . ?
C65A C66A C67A C68A -51(3) . . . . ?
C66A C67A C68A O5 60(2) . . . . ?
C68A O5 C65A C66A 21(3) . . . . ?
C69A O6 C72A C71A -11(3) . . . . ?
C69A C70A C71A C72A -22(3) . . . . ?
C70A C71A C72A O6 23(3) . . . . ?
C72A O6 C69A C70A -3(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 490 electrons were 
found in a volume of 2212Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C4H8O] per Asymmetric Unit 
which account for 480 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 -0.322 1105.7 244.7 '6 C4H8O'
2 0.000 0.500 -0.398 1105.7 244.7 '6 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2281540'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C144 H138 Ce2 O12 Si6)'
_chemical_formula_sum            'C72 H69 Ce O6 Si3'
_chemical_formula_weight         1254.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   13.7971(13)
_cell_length_b                   18.7106(17)
_cell_length_c                   14.0466(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.007(2)
_cell_angle_gamma                90
_cell_volume                     3171.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.265
_cell_measurement_theta_min      2.736
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0737 after correction.
The Ratio of minimum to maximum transmission is 0.7953.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            120329
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         2.737
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture 300K'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6364
_reflns_number_total             7514
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0642P)²+3.1026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1241
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4-C64 = O4-C61
 1.43 with sigma of 0.01
 C64-C63 = C63-C62 = C62-C61
 1.54 with sigma of 0.01
 O5-C65 = O5-C68
 1.43 with sigma of 0.01
 C68-C67 = C67-C66 = C66-C65
 1.54 with sigma of 0.01
 C70-C69 = C71-C70 = C72-C71
 1.54 with sigma of 0.01
 O6-C72 = O6-C69
 1.43 with sigma of 0.01
 O4-C63
 2.426 with sigma of 0.02
 C64-C62 = C61-C63
 2.515 with sigma of 0.02
 O4-C62
 2.426 with sigma of 0.02
 C61-C64
 2.336 with sigma of 0.02
 C65-C68
 2.336 with sigma of 0.02
 O5-C66
 2.426 with sigma of 0.02
 C65-C67 = C68-C66
 2.515 with sigma of 0.02
 O5-C67
 2.426 with sigma of 0.02
 C69-C71 = C72-C70
 2.515 with sigma of 0.02
 C69-C72
 2.336 with sigma of 0.02
 O6-C71
 2.426 with sigma of 0.02
 O6-C70
 2.426 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C68 \\sim C67 \\sim C66 \\sim C65 \\sim C69 \\sim C72 \\sim C71 \\sim C70 \\sim
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C51 \\sim C52 \\sim C53: within 3.8A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3.8A
4. Others
 Fixed Sof: Si2(0.5) O2(0.5) O4(0.5) C1(0.5) C2(0.5) H2(0.5) C3(0.5) C4(0.5)
 H4(0.5) C5(0.5) C6(0.5) H6(0.5) C7(0.5) C8(0.5) H8(0.5) C9(0.5) H9(0.5)
 C10(0.5) H10(0.5) C11(0.5) H11(0.5) C12(0.5) C13(0.5) C14(0.5) H14(0.5)
 C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5)
 C19(0.5) C24(0.5) H24(0.5) C23(0.5) H23(0.5) C22(0.5) H22(0.5) C21(0.5)
 H21(0.5) C20(0.5) H20(0.5) C25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5)
 C28(0.5) H28(0.5) C29(0.5) H29(0.5) C30(0.5) C31(0.5) C36(0.5) H36(0.5)
 C35(0.5) H35(0.5) C34(0.5) H34(0.5) C33(0.5) H33(0.5) C32(0.5) H32(0.5)
 C37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5) H40(0.5) C41(0.5)
 H41(0.5) C42(0.5) H42(0.5) C48(0.5) C47(0.5) H47(0.5) C46(0.5) H46(0.5)
 C45(0.5) H45(0.5) C44(0.5) H44(0.5) C43(0.5) C49(0.5) C50(0.5) H50(0.5)
 C51(0.5) H51(0.5) C52(0.5) H52(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5)
 C55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5) C58(0.5) H58(0.5) C59(0.5)
 H59(0.5) C60(0.5) H60(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5)
 H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5) O5(0.5)
 C65(0.5) H65A(0.5) H65B(0.5) C68(0.5) H68A(0.5) H68B(0.5) C66(0.5) H66A(0.5)
 H66B(0.5) C67(0.5) H67A(0.5) H67B(0.5) O6(0.5) C69(0.5) H69A(0.5) H69B(0.5)
 C70(0.5) H70A(0.5) H70B(0.5) C71(0.5) H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5)
 H72B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C68(H68A,H68B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C23(H23), C22(H22), C21(H21),
  C20(H20), C26(H26), C27(H27), C28(H28), C29(H29), C36(H36), C35(H35),
 C34(H34), C33(H33), C32(H32), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C47(H47), C46(H46), C45(H45), C44(H44), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
5.c Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C19(C24,C23,C22,C21,C20),
 C25(C26,C27,C28,C29,C30), C31(C36,C35,C34,C33,C32), C37(C38,C39,C40,C41,C42),
 C48(C47,C46,C45,C44,C43), C49(C50,C51,C52,C53,C54), C55(C56,C57,C58,C59,C60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.57072(2) 0.750000 0.28149(2) 0.03785(9) Uani 1 2 d S T P . .
Si1 Si 0.77119(14) 0.750000 0.58570(12) 0.0704(5) Uani 1 2 d S T P . .
Si2 Si 0.60694(17) 0.56938(11) 0.17329(16) 0.0449(4) Uani 0.5 1 d . . P A -1
Si3 Si 0.28385(12) 0.750000 0.25819(13) 0.0513(3) Uani 1 2 d S T P . .
O1 O 0.6821(3) 0.750000 0.4604(3) 0.0512(8) Uani 1 2 d S T P . .
O2 O 0.6050(4) 0.6458(3) 0.2235(4) 0.0507(11) Uani 0.5 1 d . . P A -1
O3 O 0.4014(3) 0.750000 0.2615(3) 0.0559(9) Uani 1 2 d S T P A .
O4 O 0.4777(5) 0.7873(4) 0.0744(4) 0.0725(17) Uani 0.5 1 d D . P A -1
C1 C 0.5680(6) 0.6221(3) 0.5222(5) 0.0413(14) Uani 0.5 1 d . . P A -1
C2 C 0.6355(6) 0.5810(3) 0.4968(5) 0.0411(14) Uani 0.5 1 d . . P A -1
H2 H 0.710761 0.578167 0.546407 0.049 Uiso 0.5 1 calc R U P A -1
C3 C 0.5940(6) 0.5435(4) 0.3988(6) 0.0413(14) Uani 0.5 1 d . . P A -1
C4 C 0.4783(5) 0.5451(4) 0.3269(5) 0.0395(13) Uani 0.5 1 d . . P A -1
H4 H 0.448173 0.517601 0.263797 0.047 Uiso 0.5 1 calc R U P A -1
C5 C 0.4097(5) 0.5873(3) 0.3499(5) 0.0395(13) Uani 0.5 1 d . . P A -1
C6 C 0.4556(6) 0.6241(3) 0.4488(6) 0.0431(14) Uani 0.5 1 d . . P A -1
H6 H 0.409258 0.650826 0.465908 0.052 Uiso 0.5 1 calc R U P A -1
C7 C 0.6150(4) 0.6585(3) 0.6302(3) 0.0438(14) Uani 0.5 1 d G . P A -1
C8 C 0.5680(4) 0.6410(3) 0.6951(4) 0.059(2) Uani 0.5 1 d G . P A -1
H8 H 0.503466 0.613899 0.666581 0.070 Uiso 0.5 1 calc R U P A -1
C9 C 0.6175(6) 0.6639(3) 0.8027(4) 0.078(3) Uani 0.5 1 d G . P A -1
H9 H 0.586095 0.652185 0.846081 0.094 Uiso 0.5 1 calc R U P A -1
C10 C 0.7140(6) 0.7044(4) 0.8453(3) 0.092(4) Uani 0.5 1 d G . P A -1
H10 H 0.747163 0.719769 0.917287 0.110 Uiso 0.5 1 calc R U P A -1
C11 C 0.7610(4) 0.7220(3) 0.7804(4) 0.075(3) Uani 0.5 1 d G . P A -1
H11 H 0.825605 0.749069 0.808994 0.090 Uiso 0.5 1 calc R U P A -1
C12 C 0.7115(4) 0.6990(3) 0.6729(3) 0.0528(17) Uani 0.5 1 d G . P A -1
C13 C 0.8286(5) 0.8307(2) 0.6421(5) 0.0517(17) Uani 0.5 1 d G . P A -1
C14 C 0.7649(4) 0.8762(3) 0.6677(5) 0.077(3) Uani 0.5 1 d G . P A -1
H14 H 0.704181 0.858482 0.671973 0.093 Uiso 0.5 1 calc R U P A -1
C15 C 0.7921(6) 0.9483(3) 0.6869(6) 0.093(4) Uani 0.5 1 d G . P A -1
H15 H 0.749493 0.978726 0.704029 0.112 Uiso 0.5 1 calc R U P A -1
C16 C 0.8829(6) 0.9748(2) 0.6805(7) 0.092(3) Uani 0.5 1 d G . P A -1
H16 H 0.901038 1.022971 0.693393 0.110 Uiso 0.5 1 calc R U P A -1
C17 C 0.9465(5) 0.9292(3) 0.6550(6) 0.086(3) Uani 0.5 1 d G . P A -1
H17 H 1.007271 0.946972 0.650702 0.103 Uiso 0.5 1 calc R U P A -1
C18 C 0.9194(4) 0.8572(3) 0.6358(5) 0.064(2) Uani 0.5 1 d G . P A -1
H18 H 0.961960 0.826727 0.618646 0.077 Uiso 0.5 1 calc R U P A -1
C19 C 0.8910(5) 0.6781(3) 0.5997(5) 0.0562(19) Uani 0.5 1 d G . P A -1
C24 C 0.8772(5) 0.6378(4) 0.5109(4) 0.069(2) Uani 0.5 1 d G . P A -1
H24 H 0.812264 0.641779 0.444682 0.083 Uiso 0.5 1 calc R U P A -1
C23 C 0.9606(7) 0.5916(4) 0.5209(6) 0.092(3) Uani 0.5 1 d G . P A -1
H23 H 0.951370 0.564678 0.461417 0.110 Uiso 0.5 1 calc R U P A -1
C22 C 1.0577(6) 0.5857(4) 0.6198(8) 0.106(4) Uani 0.5 1 d G . P A -1
H22 H 1.113441 0.554775 0.626487 0.128 Uiso 0.5 1 calc R U P A -1
C21 C 1.0714(5) 0.6259(5) 0.7087(6) 0.114(5) Uani 0.5 1 d G . P A -1
H21 H 1.136407 0.621973 0.774823 0.137 Uiso 0.5 1 calc R U P A -1
C20 C 0.9881(6) 0.6721(4) 0.6986(4) 0.095(4) Uani 0.5 1 d G . P A -1
H20 H 0.997302 0.699074 0.758090 0.114 Uiso 0.5 1 calc R U P A -1
C25 C 0.6679(4) 0.4950(2) 0.3776(4) 0.0421(14) Uani 0.5 1 d G . P A -1
C26 C 0.7237(4) 0.4425(3) 0.4553(3) 0.0516(17) Uani 0.5 1 d G . P A -1
H26 H 0.720781 0.442336 0.520052 0.062 Uiso 0.5 1 calc R U P A -1
C27 C 0.7839(4) 0.3903(2) 0.4362(4) 0.063(2) Uani 0.5 1 d G . P A -1
H27 H 0.821251 0.355212 0.488143 0.076 Uiso 0.5 1 calc R U P A -1
C28 C 0.7883(4) 0.3906(3) 0.3394(4) 0.067(2) Uani 0.5 1 d G . P A -1
H28 H 0.828613 0.355669 0.326607 0.080 Uiso 0.5 1 calc R U P A -1
C29 C 0.7326(4) 0.4431(3) 0.2617(3) 0.0581(19) Uani 0.5 1 d G . P A -1
H29 H 0.735505 0.443248 0.196981 0.070 Uiso 0.5 1 calc R U P A -1
C30 C 0.6724(4) 0.4953(2) 0.2809(3) 0.0444(14) Uani 0.5 1 d G . P A -1
C31 C 0.6933(5) 0.5774(3) 0.0993(4) 0.057(2) Uani 0.5 1 d G . P A -1
C36 C 0.6395(4) 0.5909(4) -0.0119(4) 0.072(2) Uani 0.5 1 d G . P A -1
H36 H 0.562682 0.587960 -0.052025 0.086 Uiso 0.5 1 calc R U P A -1
C35 C 0.7006(6) 0.6090(4) -0.0632(4) 0.095(4) Uani 0.5 1 d G . P A -1
H35 H 0.664628 0.618029 -0.137654 0.114 Uiso 0.5 1 calc R U P A -1
C34 C 0.8154(6) 0.6134(4) -0.0033(7) 0.098(4) Uani 0.5 1 d G . P A -1
H34 H 0.856281 0.625456 -0.037617 0.118 Uiso 0.5 1 calc R U P A -1
C33 C 0.8692(4) 0.5998(4) 0.1079(6) 0.097(4) Uani 0.5 1 d G . P A -1
H33 H 0.945990 0.602814 0.148048 0.117 Uiso 0.5 1 calc R U P A -1
C32 C 0.8081(5) 0.5818(4) 0.1593(4) 0.077(3) Uani 0.5 1 d G . P A -1
H32 H 0.844046 0.572745 0.233678 0.092 Uiso 0.5 1 calc R U P A -1
C37 C 0.4609(4) 0.5410(3) 0.0704(4) 0.0568(19) Uani 0.5 1 d G . P A -1
C38 C 0.4448(5) 0.4790(3) 0.0101(6) 0.079(3) Uani 0.5 1 d G . P A -1
H38 H 0.505448 0.453048 0.017214 0.094 Uiso 0.5 1 calc R U P A -1
C39 C 0.3379(6) 0.4557(4) -0.0609(6) 0.094(4) Uani 0.5 1 d G . P A -1
H39 H 0.327119 0.414160 -0.101323 0.113 Uiso 0.5 1 calc R U P A -1
C40 C 0.2472(4) 0.4944(5) -0.0716(6) 0.111(5) Uani 0.5 1 d G . P A -1
H40 H 0.175711 0.478789 -0.119115 0.133 Uiso 0.5 1 calc R U P A -1
C41 C 0.2633(4) 0.5564(5) -0.0112(6) 0.101(4) Uani 0.5 1 d G . P A -1
H41 H 0.202630 0.582308 -0.018369 0.121 Uiso 0.5 1 calc R U P A -1
C42 C 0.3702(5) 0.5797(3) 0.0598(5) 0.071(2) Uani 0.5 1 d G . P A -1
H42 H 0.380959 0.621197 0.100169 0.085 Uiso 0.5 1 calc R U P A -1
C48 C 0.2227(4) 0.6486(2) 0.2364(5) 0.0493(16) Uani 0.5 1 d G . P A -1
C47 C 0.1085(3) 0.6435(3) 0.1706(5) 0.068(2) Uani 0.5 1 d G . P A -1
H47 H 0.065745 0.684743 0.146351 0.082 Uiso 0.5 1 calc R U P A -1
C46 C 0.0583(3) 0.5768(3) 0.1410(5) 0.083(3) Uani 0.5 1 d G . P A -1
H46 H -0.018065 0.573379 0.096905 0.100 Uiso 0.5 1 calc R U P A -1
C45 C 0.1222(4) 0.5151(2) 0.1772(5) 0.081(3) Uani 0.5 1 d G . P A -1
H45 H 0.088645 0.470489 0.157341 0.097 Uiso 0.5 1 calc R U P A -1
C44 C 0.2364(4) 0.5202(2) 0.2430(5) 0.0586(19) Uani 0.5 1 d G . P A -1
H44 H 0.279167 0.478961 0.267222 0.070 Uiso 0.5 1 calc R U P A -1
C43 C 0.2866(3) 0.5869(2) 0.2726(4) 0.0456(15) Uani 0.5 1 d G . P A -1
C49 C 0.2925(5) 0.7823(3) 0.3874(4) 0.0593(19) Uani 0.5 1 d G . P A -1
C50 C 0.1948(4) 0.7938(4) 0.3909(5) 0.076(3) Uani 0.5 1 d G . P A -1
H50 H 0.126778 0.786510 0.328936 0.091 Uiso 0.5 1 calc R U P A -1
C51 C 0.1987(6) 0.8162(4) 0.4871(6) 0.102(3) Uani 0.5 1 d G U P A -1
H51 H 0.133353 0.823845 0.489465 0.123 Uiso 0.5 1 calc R U P A -1
C52 C 0.3004(8) 0.8271(4) 0.5797(5) 0.108(3) Uani 0.5 1 d G U P A -1
H52 H 0.303049 0.842045 0.644059 0.129 Uiso 0.5 1 calc R U P A -1
C53 C 0.3981(6) 0.8156(4) 0.5762(4) 0.112(4) Uani 0.5 1 d G U P A -1
H53 H 0.466172 0.822908 0.638126 0.134 Uiso 0.5 1 calc R U P A -1
C54 C 0.3942(4) 0.7932(4) 0.4800(5) 0.077(3) Uani 0.5 1 d G . P A -1
H54 H 0.459599 0.785572 0.477597 0.092 Uiso 0.5 1 calc R U P A -1
C55 C 0.1833(4) 0.8034(3) 0.1408(4) 0.0524(17) Uani 0.5 1 d G . P A -1
C56 C 0.1271(5) 0.7793(3) 0.0338(4) 0.071(2) Uani 0.5 1 d G . P A -1
H56 H 0.125291 0.730774 0.018904 0.086 Uiso 0.5 1 calc R U P A -1
C57 C 0.0737(5) 0.8278(4) -0.0509(3) 0.088(3) Uani 0.5 1 d G . P A -1
H57 H 0.036102 0.811733 -0.122468 0.105 Uiso 0.5 1 calc R U P A -1
C58 C 0.0764(6) 0.9004(3) -0.0286(5) 0.088(3) Uani 0.5 1 d G . P A -1
H58 H 0.040651 0.932873 -0.085288 0.106 Uiso 0.5 1 calc R U P A -1
C59 C 0.1326(6) 0.9245(2) 0.0784(5) 0.083(3) Uani 0.5 1 d G . P A -1
H59 H 0.134391 0.973054 0.093265 0.100 Uiso 0.5 1 calc R U P A -1
C60 C 0.1860(5) 0.8760(3) 0.1631(4) 0.065(2) Uani 0.5 1 d G . P A -1
H60 H 0.223581 0.892095 0.234638 0.078 Uiso 0.5 1 calc R U P A -1
C61 C 0.5071(7) 0.7571(13) -0.0027(7) 0.109(3) Uani 0.5 1 d D U P A -1
H61A H 0.552649 0.714949 0.028050 0.131 Uiso 0.5 1 calc R U P A -1
H61B H 0.549229 0.791610 -0.019393 0.131 Uiso 0.5 1 calc R U P A -1
C62 C 0.3999(9) 0.7370(10) -0.1076(7) 0.118(3) Uani 0.5 1 d D U P A -1
H62A H 0.394584 0.685748 -0.119301 0.142 Uiso 0.5 1 calc R U P A -1
H62B H 0.396408 0.760525 -0.170714 0.142 Uiso 0.5 1 calc R U P A -1
C63 C 0.3074(8) 0.7644(9) -0.0846(8) 0.127(4) Uani 0.5 1 d D U P A -1
H63A H 0.252411 0.791232 -0.146275 0.152 Uiso 0.5 1 calc R U P A -1
H63B H 0.270950 0.724697 -0.070394 0.152 Uiso 0.5 1 calc R U P A -1
C64 C 0.3659(8) 0.8126(7) 0.0162(8) 0.111(3) Uani 0.5 1 d D U P A -1
H64A H 0.364124 0.862060 -0.005184 0.134 Uiso 0.5 1 calc R U P A -1
H64B H 0.330315 0.809012 0.060955 0.134 Uiso 0.5 1 calc R U P A -1
O5 O 0.7380(5) 0.8025(4) 0.2649(6) 0.084(2) Uani 0.5 1 d D . P A -1
C65 C 0.7900(8) 0.7633(10) 0.2149(11) 0.142(4) Uani 0.5 1 d D U P A -1
H65A H 0.757608 0.775435 0.138326 0.170 Uiso 0.5 1 calc R U P A -1
H65B H 0.782181 0.712281 0.221382 0.170 Uiso 0.5 1 calc R U P A -1
C68 C 0.8069(10) 0.8561(9) 0.3398(13) 0.154(4) Uani 0.5 1 d D U P A -1
H68A H 0.810541 0.849519 0.409931 0.185 Uiso 0.5 1 calc R U P A -1
H68B H 0.777243 0.903304 0.312722 0.185 Uiso 0.5 1 calc R U P A -1
C66 C 0.9121(9) 0.7853(10) 0.2765(15) 0.171(5) Uani 0.5 1 d D U P A -1
H66A H 0.937256 0.799406 0.225686 0.206 Uiso 0.5 1 calc R U P A -1
H66B H 0.957258 0.745617 0.319677 0.206 Uiso 0.5 1 calc R U P A -1
C67 C 0.9218(10) 0.8484(10) 0.3508(15) 0.170(5) Uani 0.5 1 d D U P A -1
H67A H 0.976625 0.838509 0.425647 0.204 Uiso 0.5 1 calc R U P A -1
H67B H 0.942832 0.891735 0.327417 0.204 Uiso 0.5 1 calc R U P A -1
O6 O 0.5516(7) 0.8864(3) 0.2979(5) 0.0805(19) Uani 0.5 1 d D . P A -1
C69 C 0.5007(18) 0.9422(6) 0.2200(8) 0.161(4) Uani 0.5 1 d D U P A -1
H69A H 0.420876 0.941693 0.190278 0.193 Uiso 0.5 1 calc R U P A -1
H69B H 0.517606 0.937526 0.160891 0.193 Uiso 0.5 1 calc R U P A -1
C70 C 0.5515(19) 1.0120(6) 0.2855(11) 0.179(5) Uani 0.5 1 d D U P A -1
H70A H 0.616641 1.026314 0.280823 0.215 Uiso 0.5 1 calc R U P A -1
H70B H 0.498044 1.050663 0.259181 0.215 Uiso 0.5 1 calc R U P A -1
C71 C 0.582(2) 0.9914(7) 0.4029(11) 0.171(5) Uani 0.5 1 d D U P A -1
H71A H 0.659827 1.001459 0.452339 0.206 Uiso 0.5 1 calc R U P A -1
H71B H 0.537360 1.017705 0.426834 0.206 Uiso 0.5 1 calc R U P A -1
C72 C 0.559(2) 0.9114(7) 0.3989(10) 0.173(5) Uani 0.5 1 d D U P A -1
H72A H 0.618985 0.887329 0.460575 0.207 Uiso 0.5 1 calc R U P A -1
H72B H 0.490502 0.902723 0.399873 0.207 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.220(3) . ?
Ce1 O2 2.251(5) . ?
Ce1 O3 2.214(3) . ?
Ce1 O4 2.641(5) . ?
Ce1 O5 2.621(6) . ?
Ce1 O6 2.587(6) . ?
Si1 O1 1.585(4) . ?
Si1 C12 2.016(4) . ?
Si1 C13 1.710(4) . ?
Si1 C19 2.066(5) . ?
Si2 O2 1.599(5) . ?
Si2 C30 1.923(4) . ?
Si2 C31 1.929(4) . ?
Si2 C37 1.899(5) . ?
Si3 O3 1.600(4) . ?
Si3 C48 2.039(4) . ?
Si3 C49 1.860(4) . ?
Si3 C55 1.850(4) . ?
O4 C61 1.443(8) . ?
O4 C64 1.431(8) . ?
C1 C2 1.382(9) . ?
C1 C6 1.385(10) . ?
C1 C7 1.495(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(10) . ?
C3 C4 1.416(10) . ?
C3 C25 1.498(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(9) . ?
C5 C6 1.398(9) . ?
C5 C43 1.508(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C19 C24 1.3900 . ?
C19 C20 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C31 C36 1.3900 . ?
C31 C32 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 H32 0.9300 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C48 C47 1.3900 . ?
C48 C43 1.3900 . ?
C47 H47 0.9300 . ?
C47 C46 1.3900 . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9300 . ?
C56 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.545(9) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.547(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.537(9) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
O5 C65 1.427(8) . ?
O5 C68 1.430(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.530(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C67 1.523(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.538(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
O6 C69 1.427(9) . ?
O6 C72 1.448(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.554(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.539(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.525(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O2 104.96(14) . . ?
O1 Ce1 O4 161.16(16) . . ?
O1 Ce1 O5 86.80(18) . . ?
O1 Ce1 O6 86.78(15) . . ?
O2 Ce1 O4 84.55(19) . . ?
O2 Ce1 O5 86.8(2) . . ?
O2 Ce1 O6 159.3(2) . . ?
O3 Ce1 O1 104.63(15) . . ?
O3 Ce1 O2 110.37(14) . . ?
O3 Ce1 O4 86.61(17) . . ?
O3 Ce1 O5 155.42(18) . . ?
O3 Ce1 O6 82.20(18) . . ?
O5 Ce1 O4 77.4(2) . . ?
O6 Ce1 O4 79.7(2) . . ?
O6 Ce1 O5 76.7(3) . . ?
O1 Si1 C12 110.5(2) . . ?
O1 Si1 C13 116.8(2) . . ?
O1 Si1 C19 105.0(2) . . ?
C12 Si1 C19 100.2(3) . . ?
C13 Si1 C12 111.7(2) . . ?
C13 Si1 C19 111.2(3) . . ?
O2 Si2 C30 113.6(2) . . ?
O2 Si2 C31 108.4(3) . . ?
O2 Si2 C37 110.3(3) . . ?
C30 Si2 C31 107.6(2) . . ?
C37 Si2 C30 108.4(3) . . ?
C37 Si2 C31 108.4(3) . . ?
O3 Si3 C48 110.15(14) . . ?
O3 Si3 C49 112.8(2) . . ?
O3 Si3 C55 109.7(2) . . ?
C49 Si3 C48 106.0(3) . . ?
C55 Si3 C48 107.0(2) . . ?
C55 Si3 C49 111.1(3) . . ?
Si1 O1 Ce1 174.6(2) . . ?
Si2 O2 Ce1 170.2(3) . . ?
Si3 O3 Ce1 175.1(3) . . ?
C61 O4 Ce1 124.1(7) . . ?
C64 O4 Ce1 122.0(5) . . ?
C64 O4 C61 108.6(6) . . ?
C2 C1 C6 118.3(6) . . ?
C2 C1 C7 120.1(6) . . ?
C6 C1 C7 121.4(6) . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.0(6) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 118.3(6) . . ?
C2 C3 C25 120.4(6) . . ?
C4 C3 C25 120.8(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.8(6) . . ?
C4 C5 C43 119.2(6) . . ?
C6 C5 C43 121.8(6) . . ?
C1 C6 C5 122.0(6) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C8 C7 C1 116.6(4) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 C1 122.6(4) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 Si1 125.7(2) . . ?
C11 C12 Si1 112.6(2) . . ?
C11 C12 C7 120.0 . . ?
C14 C13 Si1 116.9(3) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 Si1 120.9(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C24 C19 Si1 120.9(4) . . ?
C24 C19 C20 120.0 . . ?
C20 C19 Si1 119.1(4) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C26 C25 C3 116.3(4) . . ?
C26 C25 C30 120.0 . . ?
C30 C25 C3 123.3(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 Si2 123.0(2) . . ?
C29 C30 Si2 116.9(2) . . ?
C29 C30 C25 120.0 . . ?
C36 C31 Si2 119.2(3) . . ?
C36 C31 C32 120.0 . . ?
C32 C31 Si2 119.9(3) . . ?
C31 C36 H36 120.0 . . ?
C31 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C38 C37 Si2 119.6(3) . . ?
C38 C37 C42 120.0 . . ?
C42 C37 Si2 120.3(3) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C47 C48 Si3 114.6(3) . . ?
C47 C48 C43 120.0 . . ?
C43 C48 Si3 125.1(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C48 C43 C5 123.6(4) . . ?
C44 C43 C5 116.3(4) . . ?
C44 C43 C48 120.0 . . ?
C50 C49 Si3 118.7(3) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 Si3 121.3(3) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 Si3 124.9(3) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 Si3 113.6(3) . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
O4 C61 H61A 109.9 . . ?
O4 C61 H61B 109.9 . . ?
O4 C61 C62 108.8(6) . . ?
H61A C61 H61B 108.3 . . ?
C62 C61 H61A 109.9 . . ?
C62 C61 H61B 109.9 . . ?
C61 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
C61 C62 C63 103.1(7) . . ?
H62A C62 H62B 109.1 . . ?
C63 C62 H62A 111.1 . . ?
C63 C62 H62B 111.1 . . ?
C62 C63 H63A 110.6 . . ?
C62 C63 H63B 110.6 . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 C62 105.6(7) . . ?
C64 C63 H63A 110.6 . . ?
C64 C63 H63B 110.6 . . ?
O4 C64 C63 105.7(7) . . ?
O4 C64 H64A 110.6 . . ?
O4 C64 H64B 110.6 . . ?
C63 C64 H64A 110.6 . . ?
C63 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
C65 O5 Ce1 121.7(7) . . ?
C65 O5 C68 114.2(7) . . ?
C68 O5 Ce1 119.8(7) . . ?
O5 C65 H65A 110.7 . . ?
O5 C65 H65B 110.7 . . ?
O5 C65 C66 105.1(7) . . ?
H65A C65 H65B 108.8 . . ?
C66 C65 H65A 110.7 . . ?
C66 C65 H65B 110.7 . . ?
O5 C68 H68A 110.3 . . ?
O5 C68 H68B 110.3 . . ?
O5 C68 C67 107.2(8) . . ?
H68A C68 H68B 108.5 . . ?
C67 C68 H68A 110.3 . . ?
C67 C68 H68B 110.3 . . ?
C65 C66 H66A 110.2 . . ?
C65 C66 H66B 110.2 . . ?
C65 C66 C67 107.5(8) . . ?
H66A C66 H66B 108.5 . . ?
C67 C66 H66A 110.2 . . ?
C67 C66 H66B 110.2 . . ?
C68 C67 C66 105.0(8) . . ?
C68 C67 H67A 110.7 . . ?
C68 C67 H67B 110.7 . . ?
C66 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C69 O6 Ce1 133.4(6) . . ?
C69 O6 C72 106.8(9) . . ?
C72 O6 Ce1 116.4(6) . . ?
O6 C69 H69A 110.9 . . ?
O6 C69 H69B 110.9 . . ?
O6 C69 C70 104.4(8) . . ?
H69A C69 H69B 108.9 . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
C69 C70 H70A 111.0 . . ?
C69 C70 H70B 111.0 . . ?
H70A C70 H70B 109.0 . . ?
C71 C70 C69 103.6(8) . . ?
C71 C70 H70A 111.0 . . ?
C71 C70 H70B 111.0 . . ?
C70 C71 H71A 110.7 . . ?
C70 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
C72 C71 C70 105.1(8) . . ?
C72 C71 H71A 110.7 . . ?
C72 C71 H71B 110.7 . . ?
O6 C72 C71 105.6(9) . . ?
O6 C72 H72A 110.6 . . ?
O6 C72 H72B 110.6 . . ?
C71 C72 H72A 110.6 . . ?
C71 C72 H72B 110.6 . . ?
H72A C72 H72B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O4 C61 C62 133.0(11) . . . . ?
Ce1 O4 C64 C63 -125.5(8) . . . . ?
Ce1 O5 C65 C66 -147.0(11) . . . . ?
Ce1 O5 C68 C67 151.2(11) . . . . ?
Ce1 O6 C69 C70 -163.4(11) . . . . ?
Ce1 O6 C72 C71 162.5(13) . . . . ?
Si1 C13 C14 C15 -163.4(4) . . . . ?
Si1 C13 C18 C17 162.8(4) . . . . ?
Si1 C19 C24 C23 177.6(5) . . . . ?
Si1 C19 C20 C21 -177.7(5) . . . . ?
Si2 C31 C36 C35 169.0(5) . . . . ?
Si2 C31 C32 C33 -168.9(5) . . . . ?
Si2 C37 C38 C39 176.4(5) . . . . ?
Si2 C37 C42 C41 -176.4(5) . . . . ?
Si3 C48 C47 C46 173.7(4) . . . . ?
Si3 C48 C43 C5 11.0(6) . . . . ?
Si3 C48 C43 C44 -173.0(4) . . . . ?
Si3 C49 C50 C51 178.3(5) . . . . ?
Si3 C49 C54 C53 -178.3(5) . . . . ?
Si3 C55 C56 C57 -165.2(4) . . . . ?
Si3 C55 C60 C59 166.8(4) . . . . ?
O1 Si1 C13 C14 78.2(4) . . . . ?
O1 Si1 C13 C18 -85.1(4) . . . . ?
O2 Si2 C37 C38 174.4(4) . . . . ?
O2 Si2 C37 C42 -9.2(5) . . . . ?
O3 Si3 C49 C50 171.8(3) . . . . ?
O3 Si3 C49 C54 -9.9(4) . . . . ?
O3 Si3 C55 C56 79.9(4) . . . . ?
O3 Si3 C55 C60 -86.2(3) . . . . ?
O4 C61 C62 C63 4(2) . . . . ?
C1 C2 C3 C4 -3.5(10) . . . . ?
C1 C2 C3 C25 -175.3(6) . . . . ?
C1 C7 C8 C9 170.2(5) . . . . ?
C1 C7 C12 Si1 26.4(6) . . . . ?
C1 C7 C12 C11 -169.6(6) . . . . ?
C2 C1 C6 C5 -1.4(9) . . . . ?
C2 C1 C7 C8 -121.1(6) . . . . ?
C2 C1 C7 C12 48.8(7) . . . . ?
C2 C3 C4 C5 4.8(10) . . . . ?
C2 C3 C25 C26 54.5(7) . . . . ?
C2 C3 C25 C30 -133.1(5) . . . . ?
C3 C4 C5 C6 -4.5(9) . . . . ?
C3 C4 C5 C43 -179.0(6) . . . . ?
C3 C25 C26 C27 172.7(5) . . . . ?
C3 C25 C30 Si2 12.5(6) . . . . ?
C3 C25 C30 C29 -172.1(5) . . . . ?
C4 C3 C25 C26 -117.2(6) . . . . ?
C4 C3 C25 C30 55.3(8) . . . . ?
C4 C5 C6 C1 2.8(9) . . . . ?
C4 C5 C43 C48 -133.6(5) . . . . ?
C4 C5 C43 C44 50.3(7) . . . . ?
C6 C1 C2 C3 1.8(10) . . . . ?
C6 C1 C7 C8 53.9(7) . . . . ?
C6 C1 C7 C12 -136.1(5) . . . . ?
C6 C5 C43 C48 52.0(7) . . . . ?
C6 C5 C43 C44 -124.1(6) . . . . ?
C7 C1 C2 C3 177.1(6) . . . . ?
C7 C1 C6 C5 -176.6(5) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C7 C12 Si1 -164.0(5) . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 Si1 166.0(4) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C12 Si1 C13 C14 -50.3(4) . . . . ?
C12 Si1 C13 C18 146.4(4) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C19 Si1 C13 C14 -161.3(3) . . . . ?
C19 Si1 C13 C18 35.4(4) . . . . ?
C19 C24 C23 C22 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C25 C3 C4 C5 176.6(6) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 Si2 -175.4(4) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 Si2 175.7(4) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 Si2 C37 C38 -60.7(4) . . . . ?
C30 Si2 C37 C42 115.8(4) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C31 Si2 C37 C38 55.9(4) . . . . ?
C31 Si2 C37 C42 -127.7(4) . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C48 Si3 C49 C50 -67.6(4) . . . . ?
C48 Si3 C49 C54 110.7(4) . . . . ?
C48 Si3 C55 C56 -39.6(4) . . . . ?
C48 Si3 C55 C60 154.4(3) . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C47 C48 C43 C5 -176.0(5) . . . . ?
C47 C48 C43 C44 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C45 C44 C43 C5 176.2(5) . . . . ?
C45 C44 C43 C48 0.0 . . . . ?
C43 C5 C6 C1 177.2(6) . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C49 Si3 C55 C56 -154.8(4) . . . . ?
C49 Si3 C55 C60 39.2(4) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C55 Si3 C49 C50 48.2(4) . . . . ?
C55 Si3 C49 C54 -133.5(4) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 O4 C64 C63 29.5(14) . . . . ?
C61 C62 C63 C64 13.0(18) . . . . ?
C62 C63 C64 O4 -26.1(15) . . . . ?
C64 O4 C61 C62 -21.4(19) . . . . ?
O5 C65 C66 C67 -9(2) . . . . ?
O5 C68 C67 C66 -1(2) . . . . ?
C65 O5 C68 C67 -6(2) . . . . ?
C65 C66 C67 C68 6(2) . . . . ?
C68 O5 C65 C66 10(2) . . . . ?
O6 C69 C70 C71 -27(2) . . . . ?
C69 O6 C72 C71 -35(2) . . . . ?
C69 C70 C71 C72 6(2) . . . . ?
C70 C71 C72 O6 17(2) . . . . ?
C72 O6 C69 C70 39.0(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2281544'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H61 Ce Cl O5 Si3, 0.75[C4H8O]'
_chemical_formula_sum            'C68 H61 Ce Cl O5 Si3'
_chemical_formula_weight         1218.00
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.824(2)
_cell_length_b                   14.321(2)
_cell_length_c                   19.077(3)
_cell_angle_alpha                97.802(2)
_cell_angle_beta                 101.973(2)
_cell_angle_gamma                116.853(2)
_cell_volume                     3180.1(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3711
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      20.108
_cell_measurement_theta_min      2.234
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.5546.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.1945
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28414
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.713
_diffrn_reflns_theta_min         1.652
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 300K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6840
_reflns_number_total             14516
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         14516
_refine_ls_number_restraints     1518
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      0.917
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Si3-C49A \\sim Si3-C49
 with sigma of 0.02
 Si3-C55A \\sim Si3-C55
 with sigma of 0.02
 C49A-C55A \\sim C49-C55
 with sigma of 0.02
 Si1-C19 \\sim Si1-C19A
 with sigma of 0.02
 Si1-C13 \\sim Si1-C13A
 with sigma of 0.02
 C19-C13 \\sim C19A-C13A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A
\\sim C64A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Si3 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C49A \\sim C50A \\sim C51A
\\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C60A \\sim C59A \\sim C58A
\\sim C57A \\sim C56A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Si1 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim
C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C13A \\sim C14A \\sim C15A
\\sim C16A \\sim C17A \\sim C18A \\sim C19A \\sim C24A \\sim C23A \\sim C22A
\\sim C21A \\sim C20A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O5 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C65A \\sim C66A \\sim C67A
\\sim C68A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 O4, C61, C63, C64, C61A, C62A, C63A, C64A, C62
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si3, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C49A, C50A,
 C51A, C52A, C53A, C54A, C55A, C60A, C59A, C58A, C57A, C56A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si1, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C13A, C14A,
 C15A, C16A, C17A, C18A, C19A, C24A, C23A, C22A, C21A, C20A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O5, C65, C66, C67, C68, C65A, C66A, C67A, C68A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Same fragment restrains
{C65A, C66A, C67A, C68A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C65, C66, C67, C68}
{C61A, C62A, C63A, C64A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C61, C62, C63, C64}
6. Others
 Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=
 Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(C60A)=Sof(H60A)=
 Sof(C59A)=Sof(H59A)=Sof(C58A)=Sof(H58A)=Sof(C57A)=Sof(H57A)=Sof(C56A)=
 Sof(H56A)=1-FVAR(1)
 Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=
 Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60)=FVAR(1)
 Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(C24A)=Sof(H24A)=
 Sof(C23A)=Sof(H23A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=Sof(C20A)=
 Sof(H20A)=1-FVAR(2)
 Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21)=
 Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=FVAR(2)
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(3)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(3)
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=
 Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=1-FVAR(4)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C61A(H61C,H61D),
 C62A(H62C,H62D), C63A(H63C,H63D), C64A(H64C,H64D), C65A(H65C,H65D), C66A(H66C,
 H66D), C67A(H67C,H67D), C68A(H68C,H68D)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C26(H26),
 C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
 C46(H46), C47(H47), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C24A(H24A),
 C23A(H23A), C22A(H22A), C21A(H21A), C20A(H20A), C50A(H50A), C51A(H51A),
 C52A(H52A), C53A(H53A), C54A(H54A), C60A(H60A), C59A(H59A), C58A(H58A),
 C57A(H57A), C56A(H56A)
7.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18), C19(C20,C21,C22,C23,C24), C49(C50,C51,C52,C53,C54),
 C55(C56,C57,C58,C59,C60), C13A(C14A,C15A,C16A,C17A,C18A), C19A(C24A,C23A,C22A,
 C21A,C20A), C49A(C50A,C51A,C52A,C53A,C54A), C55A(C60A,C59A,C58A,C57A,C56A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ce01 Ce 0.80494(4) 0.28201(3) 0.79623(2) 0.04083(15) Uani 1 1 d . . . . .
Cl1 Cl 0.8149(2) 0.42727(18) 0.90504(12) 0.0811(7) Uani 1 1 d . . . . .
Si1 Si 0.52274(17) 0.06277(17) 0.79356(10) 0.0450(5) Uani 1 1 d D U . . .
Si2 Si 0.73188(18) 0.42101(16) 0.66161(11) 0.0460(5) Uani 1 1 d . . . . .
Si3 Si 0.91603(17) 0.12363(17) 0.70139(11) 0.0457(5) Uani 1 1 d D U . . .
O1 O 0.6441(3) 0.1611(4) 0.7933(2) 0.0463(12) Uani 1 1 d . . . . .
O2 O 0.7667(4) 0.3533(4) 0.7146(2) 0.0500(13) Uani 1 1 d . . . . .
O3 O 0.8630(4) 0.1891(4) 0.7419(2) 0.0489(12) Uani 1 1 d . . . . .
O4 O 1.0131(4) 0.4291(4) 0.8284(3) 0.0700(15) Uani 1 1 d . U . . .
O5 O 0.8778(5) 0.2309(5) 0.9095(3) 0.0701(15) Uani 1 1 d . U . . .
C1 C 0.5062(6) 0.0708(5) 0.6208(3) 0.0387(16) Uani 1 1 d . . . . .
C2 C 0.5594(6) 0.1572(5) 0.5910(3) 0.0405(17) Uani 1 1 d . . . . .
H2 H 0.531512 0.205144 0.587431 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6524(6) 0.1748(5) 0.5663(3) 0.0380(16) Uani 1 1 d . . . . .
C4 C 0.6949(6) 0.1041(5) 0.5737(3) 0.0384(16) Uani 1 1 d . . . . .
H4 H 0.756924 0.114316 0.557291 0.046 Uiso 1 1 calc R U . . .
C5 C 0.6465(5) 0.0186(5) 0.6049(3) 0.0359(16) Uani 1 1 d . . . . .
C6 C 0.5510(5) 0.0013(5) 0.6268(3) 0.0351(15) Uani 1 1 d . . . . .
H6 H 0.516416 -0.057755 0.645846 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4039(5) 0.0511(5) 0.6434(3) 0.0364(15) Uani 1 1 d . . . . .
C8 C 0.3106(6) 0.0415(6) 0.5919(4) 0.0463(18) Uani 1 1 d . . . . .
H8 H 0.316610 0.054237 0.546098 0.056 Uiso 1 1 calc R U . . .
C9 C 0.2113(6) 0.0142(6) 0.6067(4) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.149373 0.005846 0.570452 0.068 Uiso 1 1 calc R U . . .
C10 C 0.2013(6) -0.0014(7) 0.6747(5) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.132369 -0.022001 0.684489 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2951(6) 0.0138(6) 0.7286(4) 0.057(2) Uani 1 1 d . . . . .
H11 H 0.289302 0.007378 0.775601 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3996(6) 0.0390(5) 0.7146(4) 0.0431(17) Uani 1 1 d . . . . .
C25 C 0.7020(5) 0.2655(5) 0.5310(4) 0.0381(16) Uani 1 1 d . . . . .
C26 C 0.7169(6) 0.2411(6) 0.4617(4) 0.0523(19) Uani 1 1 d . . . . .
H26 H 0.704243 0.172111 0.442017 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7496(7) 0.3172(7) 0.4229(4) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.761627 0.300438 0.377770 0.078 Uiso 1 1 calc R U . . .
C28 C 0.7651(7) 0.4191(7) 0.4500(5) 0.069(2) Uani 1 1 d . . . . .
H28 H 0.782784 0.469679 0.422183 0.082 Uiso 1 1 calc R U . . .
C29 C 0.7536(7) 0.4448(6) 0.5202(5) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.765302 0.513875 0.538614 0.076 Uiso 1 1 calc R U . . .
C30 C 0.7255(6) 0.3718(6) 0.5633(4) 0.0433(17) Uani 1 1 d . . . . .
C31 C 0.5932(7) 0.4106(6) 0.6651(4) 0.054(2) Uani 1 1 d . . . . .
C32 C 0.5473(8) 0.4615(8) 0.6246(5) 0.088(3) Uani 1 1 d . . . . .
H32 H 0.588492 0.504844 0.597573 0.105 Uiso 1 1 calc R U . . .
C33 C 0.4417(11) 0.4501(11) 0.6227(7) 0.119(4) Uani 1 1 d . . . . .
H33 H 0.412533 0.484079 0.593634 0.142 Uiso 1 1 calc R U . . .
C34 C 0.3807(10) 0.3899(12) 0.6630(9) 0.125(5) Uani 1 1 d . . . . .
H34 H 0.311564 0.384845 0.663983 0.150 Uiso 1 1 calc R U . . .
C35 C 0.4234(11) 0.3369(10) 0.7021(8) 0.119(4) Uani 1 1 d . . . . .
H35 H 0.380438 0.291873 0.727578 0.143 Uiso 1 1 calc R U . . .
C36 C 0.5296(9) 0.3484(8) 0.7048(6) 0.088(3) Uani 1 1 d . . . . .
H36 H 0.557905 0.313770 0.733776 0.106 Uiso 1 1 calc R U . . .
C37 C 0.8437(7) 0.5669(6) 0.6972(4) 0.052(2) Uani 1 1 d . . . . .
C38 C 0.8355(7) 0.6391(7) 0.7488(4) 0.062(2) Uani 1 1 d . . . . .
H38 H 0.769380 0.614581 0.762640 0.075 Uiso 1 1 calc R U . . .
C39 C 0.9215(9) 0.7465(7) 0.7809(5) 0.073(3) Uani 1 1 d . . . . .
H39 H 0.912198 0.791628 0.815621 0.088 Uiso 1 1 calc R U . . .
C40 C 1.0180(9) 0.7848(8) 0.7615(5) 0.085(3) Uani 1 1 d . . . . .
H40 H 1.075364 0.856490 0.782567 0.102 Uiso 1 1 calc R U . . .
C41 C 1.0311(8) 0.7180(8) 0.7110(6) 0.085(3) Uani 1 1 d . . . . .
H41 H 1.097929 0.744855 0.697921 0.102 Uiso 1 1 calc R U . . .
C42 C 0.9456(8) 0.6093(7) 0.6782(5) 0.074(3) Uani 1 1 d . . . . .
H42 H 0.956453 0.565187 0.643806 0.089 Uiso 1 1 calc R U . . .
C43 C 0.6914(6) -0.0591(5) 0.6115(3) 0.0395(16) Uani 1 1 d . . . . .
C44 C 0.6162(6) -0.1685(6) 0.5798(4) 0.0477(18) Uani 1 1 d . . . . .
H44 H 0.539892 -0.191665 0.557008 0.057 Uiso 1 1 calc R U . . .
C45 C 0.6528(7) -0.2449(6) 0.5812(4) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.601608 -0.318309 0.559903 0.074 Uiso 1 1 calc R U . . .
C46 C 0.7657(7) -0.2095(6) 0.6148(4) 0.061(2) Uani 1 1 d . . . . .
H46 H 0.791999 -0.258886 0.613978 0.073 Uiso 1 1 calc R U . . .
C47 C 0.8402(6) -0.1013(6) 0.6496(4) 0.0516(19) Uani 1 1 d . . . . .
H47 H 0.915495 -0.079800 0.674001 0.062 Uiso 1 1 calc R U . . .
C48 C 0.8062(6) -0.0217(5) 0.6494(3) 0.0397(16) Uani 1 1 d . . . . .
C65 C 0.993(3) 0.264(4) 0.948(2) 0.080(5) Uani 0.34(4) 1 d D U P A 1
H65A H 1.036714 0.341654 0.967767 0.096 Uiso 0.34(4) 1 calc R U P A 1
H65B H 1.027504 0.241932 0.914165 0.096 Uiso 0.34(4) 1 calc R U P A 1
C66 C 0.987(3) 0.207(4) 1.0089(19) 0.085(4) Uani 0.34(4) 1 d D U P A 1
H66A H 1.055847 0.249046 1.050792 0.102 Uiso 0.34(4) 1 calc R U P A 1
H66B H 0.977290 0.135619 0.991577 0.102 Uiso 0.34(4) 1 calc R U P A 1
C67 C 0.884(3) 0.200(4) 1.0299(19) 0.084(4) Uani 0.34(4) 1 d D U P A 1
H67A H 0.839635 0.129026 1.037765 0.101 Uiso 0.34(4) 1 calc R U P A 1
H67B H 0.907652 0.255063 1.074943 0.101 Uiso 0.34(4) 1 calc R U P A 1
C68 C 0.818(3) 0.216(4) 0.967(2) 0.082(4) Uani 0.34(4) 1 d D U P A 1
H68A H 0.811603 0.279689 0.983058 0.098 Uiso 0.34(4) 1 calc R U P A 1
H68B H 0.742061 0.153717 0.946735 0.098 Uiso 0.34(4) 1 calc R U P A 1
C13 C 0.4908(18) 0.0951(15) 0.8841(7) 0.057(3) Uani 0.49(2) 1 d DG U P B 1
C14 C 0.5417(17) 0.2010(14) 0.9274(9) 0.062(3) Uani 0.49(2) 1 d G U P B 1
H14 H 0.590720 0.258223 0.912017 0.074 Uiso 0.49(2) 1 calc R U P B 1
C15 C 0.5192(15) 0.2212(14) 0.9939(8) 0.066(3) Uani 0.49(2) 1 d G U P B 1
H15 H 0.553279 0.292058 1.022934 0.079 Uiso 0.49(2) 1 calc R U P B 1
C16 C 0.4459(15) 0.1357(17) 1.0170(6) 0.063(3) Uani 0.49(2) 1 d G U P B 1
H16 H 0.430889 0.149230 1.061426 0.076 Uiso 0.49(2) 1 calc R U P B 1
C17 C 0.3950(15) 0.0298(15) 0.9736(9) 0.072(3) Uani 0.49(2) 1 d G U P B 1
H17 H 0.345938 -0.027434 0.989001 0.086 Uiso 0.49(2) 1 calc R U P B 1
C18 C 0.4174(17) 0.0095(13) 0.9071(9) 0.065(3) Uani 0.49(2) 1 d G U P B 1
H18 H 0.383377 -0.061272 0.878084 0.077 Uiso 0.49(2) 1 calc R U P B 1
C19 C 0.528(2) -0.0686(12) 0.7855(14) 0.054(3) Uani 0.49(2) 1 d DG U P B 1
C20 C 0.6265(17) -0.0730(10) 0.7871(11) 0.060(3) Uani 0.49(2) 1 d G U P B 1
H20 H 0.694897 -0.009396 0.796271 0.072 Uiso 0.49(2) 1 calc R U P B 1
C21 C 0.6229(15) -0.1726(13) 0.7748(10) 0.063(3) Uani 0.49(2) 1 d G U P B 1
H21 H 0.689031 -0.175571 0.775844 0.075 Uiso 0.49(2) 1 calc R U P B 1
C22 C 0.5207(17) -0.2677(10) 0.7610(11) 0.064(3) Uani 0.49(2) 1 d G U P B 1
H22 H 0.518314 -0.334292 0.752858 0.077 Uiso 0.49(2) 1 calc R U P B 1
C23 C 0.4219(15) -0.2632(13) 0.7595(13) 0.071(3) Uani 0.49(2) 1 d G U P B 1
H23 H 0.353463 -0.326839 0.750300 0.086 Uiso 0.49(2) 1 calc R U P B 1
C24 C 0.4254(18) -0.1637(17) 0.7718(15) 0.067(3) Uani 0.49(2) 1 d G U P B 1
H24 H 0.359327 -0.160665 0.770728 0.081 Uiso 0.49(2) 1 calc R U P B 1
C49 C 0.9883(15) 0.1907(15) 0.6330(8) 0.050(3) Uani 0.58(2) 1 d DG U P C 1
C50 C 0.9749(14) 0.2737(13) 0.6106(8) 0.055(3) Uani 0.58(2) 1 d G U P C 1
H50 H 0.938275 0.303405 0.633591 0.066 Uiso 0.58(2) 1 calc R U P C 1
C51 C 1.0161(13) 0.3122(11) 0.5540(8) 0.060(3) Uani 0.58(2) 1 d G U P C 1
H51 H 1.007177 0.367757 0.539024 0.072 Uiso 0.58(2) 1 calc R U P C 1
C52 C 1.0708(12) 0.2678(12) 0.5196(6) 0.062(4) Uani 0.58(2) 1 d G U P C 1
H52 H 1.098441 0.293584 0.481729 0.075 Uiso 0.58(2) 1 calc R U P C 1
C53 C 1.0842(13) 0.1848(12) 0.5420(8) 0.058(3) Uani 0.58(2) 1 d G U P C 1
H53 H 1.120805 0.155057 0.519000 0.070 Uiso 0.58(2) 1 calc R U P C 1
C54 C 1.0429(14) 0.1462(13) 0.5986(9) 0.056(3) Uani 0.58(2) 1 d G U P C 1
H54 H 1.051903 0.090704 0.613568 0.067 Uiso 0.58(2) 1 calc R U P C 1
C55 C 1.0208(11) 0.1133(14) 0.7782(8) 0.056(3) Uani 0.58(2) 1 d DG U P C 1
C56 C 1.1375(12) 0.1637(13) 0.7896(7) 0.062(3) Uani 0.58(2) 1 d G U P C 1
H56 H 1.168609 0.203096 0.757391 0.074 Uiso 0.58(2) 1 calc R U P C 1
C57 C 1.2078(10) 0.1554(14) 0.8491(7) 0.071(3) Uani 0.58(2) 1 d G U P C 1
H57 H 1.285910 0.189151 0.856752 0.085 Uiso 0.58(2) 1 calc R U P C 1
C58 C 1.1614(13) 0.0966(13) 0.8973(6) 0.071(3) Uani 0.58(2) 1 d G U P C 1
H58 H 1.208377 0.090976 0.937130 0.085 Uiso 0.58(2) 1 calc R U P C 1
C59 C 1.0446(13) 0.0461(12) 0.8859(7) 0.069(3) Uani 0.58(2) 1 d G U P C 1
H59 H 1.013542 0.006748 0.918147 0.083 Uiso 0.58(2) 1 calc R U P C 1
C60 C 0.9743(10) 0.0545(14) 0.8264(8) 0.063(3) Uani 0.58(2) 1 d G U P C 1
H60 H 0.896239 0.020692 0.818785 0.076 Uiso 0.58(2) 1 calc R U P C 1
C61 C 1.0492(19) 0.545(2) 0.8433(14) 0.084(4) Uani 0.477(18) 1 d D U P D 1
H61A H 1.052143 0.572327 0.893531 0.101 Uiso 0.477(18) 1 calc R U P D 1
H61B H 0.996435 0.556888 0.808887 0.101 Uiso 0.477(18) 1 calc R U P D 1
C62 C 1.1641(18) 0.6000(17) 0.8338(16) 0.096(4) Uani 0.477(18) 1 d D U P D 1
H62A H 1.166347 0.645075 0.799851 0.115 Uiso 0.477(18) 1 calc R U P D 1
H62B H 1.221006 0.645537 0.881152 0.115 Uiso 0.477(18) 1 calc R U P D 1
C63 C 1.1849(18) 0.5187(17) 0.8053(16) 0.097(4) Uani 0.477(18) 1 d D U P D 1
H63A H 1.255654 0.529019 0.836782 0.116 Uiso 0.477(18) 1 calc R U P D 1
H63B H 1.192022 0.521738 0.755990 0.116 Uiso 0.477(18) 1 calc R U P D 1
C64 C 1.096(2) 0.4183(17) 0.8018(15) 0.090(4) Uani 0.477(18) 1 d D U P D 1
H64A H 1.124929 0.381146 0.831071 0.108 Uiso 0.477(18) 1 calc R U P D 1
H64B H 1.060817 0.374446 0.750749 0.108 Uiso 0.477(18) 1 calc R U P D 1
C13A C 0.4975(18) 0.1044(15) 0.8841(7) 0.056(3) Uani 0.51(2) 1 d DG U P B 2
C14A C 0.5437(17) 0.2154(14) 0.9120(9) 0.064(3) Uani 0.51(2) 1 d G U P B 2
H14A H 0.583723 0.263189 0.886751 0.077 Uiso 0.51(2) 1 calc R U P B 2
C15A C 0.5300(15) 0.2551(13) 0.9777(9) 0.071(4) Uani 0.51(2) 1 d G U P B 2
H15A H 0.560847 0.329392 0.996417 0.085 Uiso 0.51(2) 1 calc R U P B 2
C16A C 0.4701(15) 0.1837(16) 1.0155(6) 0.068(4) Uani 0.51(2) 1 d G U P B 2
H16A H 0.460961 0.210259 1.059472 0.081 Uiso 0.51(2) 1 calc R U P B 2
C17A C 0.4240(15) 0.0727(16) 0.9876(8) 0.066(3) Uani 0.51(2) 1 d G U P B 2
H17A H 0.383949 0.024922 1.012861 0.079 Uiso 0.51(2) 1 calc R U P B 2
C18A C 0.4377(16) 0.0330(12) 0.9219(9) 0.063(3) Uani 0.51(2) 1 d G U P B 2
H18A H 0.406823 -0.041283 0.903195 0.076 Uiso 0.51(2) 1 calc R U P B 2
C19A C 0.537(2) -0.0647(13) 0.7902(13) 0.055(3) Uani 0.51(2) 1 d DG U P B 2
C24A C 0.4427(16) -0.1682(16) 0.7700(15) 0.063(3) Uani 0.51(2) 1 d G U P B 2
H24A H 0.370037 -0.177028 0.762407 0.075 Uiso 0.51(2) 1 calc R U P B 2
C23A C 0.4572(14) -0.2586(11) 0.7611(13) 0.066(3) Uani 0.51(2) 1 d G U P B 2
H23A H 0.394259 -0.327824 0.747560 0.079 Uiso 0.51(2) 1 calc R U P B 2
C22A C 0.5657(16) -0.2454(10) 0.7724(10) 0.066(3) Uani 0.51(2) 1 d G U P B 2
H22A H 0.575401 -0.305829 0.766411 0.080 Uiso 0.51(2) 1 calc R U P B 2
C21A C 0.6597(14) -0.1419(13) 0.7926(11) 0.065(3) Uani 0.51(2) 1 d G U P B 2
H21A H 0.732323 -0.133039 0.800107 0.078 Uiso 0.51(2) 1 calc R U P B 2
C20A C 0.6452(17) -0.0515(10) 0.8014(11) 0.061(3) Uani 0.51(2) 1 d G U P B 2
H20A H 0.708103 0.017759 0.814955 0.073 Uiso 0.51(2) 1 calc R U P B 2
C49A C 0.981(2) 0.201(2) 0.6349(11) 0.051(3) Uani 0.42(2) 1 d DG U P C 2
C50A C 0.970(2) 0.2902(19) 0.6246(11) 0.058(3) Uani 0.42(2) 1 d G U P C 2
H50A H 0.938610 0.317855 0.654493 0.069 Uiso 0.42(2) 1 calc R U P C 2
C51A C 1.0060(19) 0.3385(15) 0.5695(11) 0.065(4) Uani 0.42(2) 1 d G U P C 2
H51A H 0.998870 0.398407 0.562627 0.078 Uiso 0.42(2) 1 calc R U P C 2
C52A C 1.0527(17) 0.2972(15) 0.5248(9) 0.059(4) Uani 0.42(2) 1 d G U P C 2
H52A H 1.076887 0.329487 0.487982 0.071 Uiso 0.42(2) 1 calc R U P C 2
C53A C 1.0634(17) 0.2076(16) 0.5351(11) 0.056(4) Uani 0.42(2) 1 d G U P C 2
H53A H 1.094645 0.180014 0.505202 0.067 Uiso 0.42(2) 1 calc R U P C 2
C54A C 1.0273(19) 0.1594(17) 0.5902(13) 0.052(3) Uani 0.42(2) 1 d G U P C 2
H54A H 1.034386 0.099460 0.597068 0.062 Uiso 0.42(2) 1 calc R U P C 2
C55A C 1.0300(15) 0.124(2) 0.7761(11) 0.057(3) Uani 0.42(2) 1 d DG U P C 2
C60A C 1.0030(13) 0.0570(19) 0.8235(12) 0.062(4) Uani 0.42(2) 1 d G U P C 2
H60A H 0.927242 0.008614 0.817866 0.074 Uiso 0.42(2) 1 calc R U P C 2
C59A C 1.0891(18) 0.0622(16) 0.8794(10) 0.068(4) Uani 0.42(2) 1 d G U P C 2
H59A H 1.071020 0.017324 0.911172 0.082 Uiso 0.42(2) 1 calc R U P C 2
C58A C 1.2023(15) 0.1344(17) 0.8879(9) 0.069(4) Uani 0.42(2) 1 d G U P C 2
H58A H 1.259932 0.137940 0.925323 0.083 Uiso 0.42(2) 1 calc R U P C 2
C57A C 1.2293(13) 0.2015(18) 0.8405(10) 0.070(4) Uani 0.42(2) 1 d G U P C 2
H57A H 1.305068 0.249848 0.846169 0.084 Uiso 0.42(2) 1 calc R U P C 2
C56A C 1.1432(17) 0.1963(18) 0.7846(10) 0.064(4) Uani 0.42(2) 1 d G U P C 2
H56A H 1.161291 0.241141 0.752862 0.077 Uiso 0.42(2) 1 calc R U P C 2
C61A C 1.0611(16) 0.5416(18) 0.8725(13) 0.082(4) Uani 0.523(18) 1 d D U P D 2
H61C H 1.053628 0.542774 0.922026 0.099 Uiso 0.523(18) 1 calc R U P D 2
H61D H 1.022181 0.576222 0.848825 0.099 Uiso 0.523(18) 1 calc R U P D 2
C62A C 1.1822(16) 0.5975(15) 0.8758(14) 0.095(4) Uani 0.523(18) 1 d D U P D 2
H62C H 1.193884 0.642118 0.841081 0.115 Uiso 0.523(18) 1 calc R U P D 2
H62D H 1.228960 0.643897 0.925395 0.115 Uiso 0.523(18) 1 calc R U P D 2
C63A C 1.2123(15) 0.5182(16) 0.8575(15) 0.096(4) Uani 0.523(18) 1 d D U P D 2
H63C H 1.251166 0.533287 0.820077 0.115 Uiso 0.523(18) 1 calc R U P D 2
H63D H 1.263541 0.518820 0.901136 0.115 Uiso 0.523(18) 1 calc R U P D 2
C64A C 1.1149(17) 0.4176(15) 0.8307(13) 0.083(4) Uani 0.523(18) 1 d D U P D 2
H64C H 1.118971 0.371229 0.862451 0.100 Uiso 0.523(18) 1 calc R U P D 2
H64D H 1.108951 0.383945 0.781160 0.100 Uiso 0.523(18) 1 calc R U P D 2
C65A C 0.9990(18) 0.289(2) 0.9531(12) 0.080(4) Uani 0.66(4) 1 d D U P A 2
H65C H 1.027339 0.366697 0.966496 0.096 Uiso 0.66(4) 1 calc R U P A 2
H65D H 1.043453 0.274559 0.924614 0.096 Uiso 0.66(4) 1 calc R U P A 2
C66A C 1.0072(12) 0.249(2) 1.0216(11) 0.089(4) Uani 0.66(4) 1 d D U P A 2
H66C H 1.031118 0.305877 1.065773 0.107 Uiso 0.66(4) 1 calc R U P A 2
H66D H 1.060728 0.221939 1.026791 0.107 Uiso 0.66(4) 1 calc R U P A 2
C67A C 0.8863(14) 0.1571(19) 1.0089(12) 0.090(4) Uani 0.66(4) 1 d D U P A 2
H67C H 0.878780 0.087249 0.989147 0.108 Uiso 0.66(4) 1 calc R U P A 2
H67D H 0.866865 0.156889 1.054902 0.108 Uiso 0.66(4) 1 calc R U P A 2
C68A C 0.8129(15) 0.180(2) 0.9549(11) 0.085(4) Uani 0.66(4) 1 d D U P A 2
H68C H 0.744326 0.113789 0.925377 0.102 Uiso 0.66(4) 1 calc R U P A 2
H68D H 0.791468 0.228091 0.980154 0.102 Uiso 0.66(4) 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
Ce01 Cl1 2.665(2) . ?
Ce01 O1 2.094(4) . ?
Ce01 O2 2.079(4) . ?
Ce01 O3 2.103(4) . ?
Ce01 O4 2.556(5) . ?
Ce01 O5 2.532(5) . ?
Si1 O1 1.634(5) . ?
Si1 C12 1.885(7) . ?
Si1 C13 1.917(9) . ?
Si1 C19 1.899(10) . ?
Si1 C13A 1.902(8) . ?
Si1 C19A 1.914(10) . ?
Si2 O2 1.637(5) . ?
Si2 C30 1.880(7) . ?
Si2 C31 1.871(8) . ?
Si2 C37 1.865(8) . ?
Si3 O3 1.635(5) . ?
Si3 C48 1.893(7) . ?
Si3 C49 1.908(8) . ?
Si3 C55 1.908(7) . ?
Si3 C49A 1.893(11) . ?
Si3 C55A 1.890(10) . ?
O4 C61 1.46(3) . ?
O4 C64 1.40(3) . ?
O4 C61A 1.48(2) . ?
O4 C64A 1.48(2) . ?
O5 C65 1.42(4) . ?
O5 C68 1.49(4) . ?
O5 C65A 1.47(2) . ?
O5 C68A 1.41(2) . ?
C1 C2 1.393(9) . ?
C1 C6 1.395(8) . ?
C1 C7 1.480(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(9) . ?
C3 C4 1.390(9) . ?
C3 C25 1.496(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(9) . ?
C5 C6 1.394(8) . ?
C5 C43 1.505(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(8) . ?
C7 C12 1.403(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.349(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.415(9) . ?
C25 C26 1.402(9) . ?
C25 C30 1.420(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(9) . ?
C31 C32 1.378(11) . ?
C31 C36 1.375(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.356(16) . ?
C34 H34 0.9300 . ?
C34 C35 1.361(16) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(10) . ?
C37 C42 1.408(11) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.348(12) . ?
C40 H40 0.9300 . ?
C40 C41 1.362(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.407(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.383(9) . ?
C43 C48 1.407(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.399(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.373(10) . ?
C46 H46 0.9300 . ?
C46 C47 1.377(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.416(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.505(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.52(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.466(18) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9300 . ?
C20 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 H56 0.9300 . ?
C56 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.485(17) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.390(18) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.390(17) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C18A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C24A 1.3900 . ?
C19A C20A 1.3900 . ?
C24A H24A 0.9300 . ?
C24A C23A 1.3900 . ?
C23A H23A 0.9300 . ?
C23A C22A 1.3900 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.3900 . ?
C21A H21A 0.9300 . ?
C21A C20A 1.3900 . ?
C20A H20A 0.9300 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A H50A 0.9300 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9300 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9300 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9300 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C55A C60A 1.3900 . ?
C55A C56A 1.3900 . ?
C60A H60A 0.9300 . ?
C60A C59A 1.3900 . ?
C59A H59A 0.9300 . ?
C59A C58A 1.3900 . ?
C58A H58A 0.9300 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9300 . ?
C57A C56A 1.3900 . ?
C56A H56A 0.9300 . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.477(16) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.402(17) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.383(16) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A C66A 1.503(14) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C67A 1.529(17) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.472(14) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce01 Cl1 93.77(14) . . ?
O1 Ce01 O3 101.15(18) . . ?
O1 Ce01 O4 167.93(17) . . ?
O1 Ce01 O5 84.93(18) . . ?
O2 Ce01 Cl1 93.34(14) . . ?
O2 Ce01 O1 102.93(18) . . ?
O2 Ce01 O3 101.21(18) . . ?
O2 Ce01 O4 87.78(18) . . ?
O2 Ce01 O5 169.40(18) . . ?
O3 Ce01 Cl1 156.15(13) . . ?
O3 Ce01 O4 81.88(18) . . ?
O3 Ce01 O5 83.96(18) . . ?
O4 Ce01 Cl1 79.90(14) . . ?
O5 Ce01 Cl1 78.90(14) . . ?
O5 Ce01 O4 83.77(18) . . ?
O1 Si1 C12 112.5(3) . . ?
O1 Si1 C13 110.6(6) . . ?
O1 Si1 C19 110.1(8) . . ?
O1 Si1 C13A 107.2(6) . . ?
O1 Si1 C19A 107.7(8) . . ?
C12 Si1 C13 107.2(7) . . ?
C12 Si1 C19 108.0(8) . . ?
C12 Si1 C13A 107.9(7) . . ?
C12 Si1 C19A 111.5(8) . . ?
C19 Si1 C13 108.3(7) . . ?
C13A Si1 C19A 110.0(7) . . ?
O2 Si2 C30 110.6(3) . . ?
O2 Si2 C31 110.9(3) . . ?
O2 Si2 C37 108.4(3) . . ?
C31 Si2 C30 110.7(3) . . ?
C37 Si2 C30 108.2(3) . . ?
C37 Si2 C31 107.9(4) . . ?
O3 Si3 C48 113.1(3) . . ?
O3 Si3 C49 113.4(6) . . ?
O3 Si3 C55 107.0(6) . . ?
O3 Si3 C49A 107.0(9) . . ?
O3 Si3 C55A 107.5(9) . . ?
C48 Si3 C49 107.2(6) . . ?
C48 Si3 C55 104.9(6) . . ?
C49 Si3 C55 110.9(6) . . ?
C49A Si3 C48 109.9(9) . . ?
C55A Si3 C48 108.8(8) . . ?
C55A Si3 C49A 110.4(8) . . ?
Si1 O1 Ce01 176.3(3) . . ?
Si2 O2 Ce01 169.9(3) . . ?
Si3 O3 Ce01 176.4(3) . . ?
C61 O4 Ce01 122.7(9) . . ?
C64 O4 Ce01 125.4(9) . . ?
C64 O4 C61 105.4(13) . . ?
C61A O4 Ce01 124.4(8) . . ?
C61A O4 C64A 103.5(11) . . ?
C64A O4 Ce01 129.3(8) . . ?
C65 O5 Ce01 127.8(13) . . ?
C65 O5 C68 105.7(17) . . ?
C68 O5 Ce01 119.0(11) . . ?
C65A O5 Ce01 121.8(7) . . ?
C68A O5 Ce01 125.0(7) . . ?
C68A O5 C65A 108.6(10) . . ?
C2 C1 C6 117.5(6) . . ?
C2 C1 C7 121.5(6) . . ?
C6 C1 C7 121.0(6) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.7(6) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 C4 118.0(6) . . ?
C2 C3 C25 120.2(6) . . ?
C4 C3 C25 121.7(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 C43 121.2(6) . . ?
C6 C5 C43 119.6(6) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.3(6) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C1 118.7(6) . . ?
C8 C7 C12 120.4(6) . . ?
C12 C7 C1 120.9(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(7) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.4(7) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(7) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.3(7) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 Si1 125.6(5) . . ?
C7 C12 C11 116.0(6) . . ?
C11 C12 Si1 118.2(5) . . ?
C26 C25 C3 118.0(6) . . ?
C26 C25 C30 120.3(6) . . ?
C30 C25 C3 121.6(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(7) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.8(7) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 118.6 . . ?
C30 C29 C28 122.8(8) . . ?
C30 C29 H29 118.6 . . ?
C25 C30 Si2 124.4(5) . . ?
C29 C30 Si2 118.9(6) . . ?
C29 C30 C25 116.5(7) . . ?
C32 C31 Si2 120.9(7) . . ?
C36 C31 Si2 122.3(7) . . ?
C36 C31 C32 116.7(9) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(11) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(12) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.9 . . ?
C33 C34 C35 118.2(12) . . ?
C35 C34 H34 120.9 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.7(12) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 120.6(10) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 Si2 121.8(6) . . ?
C38 C37 C42 115.5(7) . . ?
C42 C37 Si2 122.5(6) . . ?
C37 C38 H38 118.3 . . ?
C37 C38 C39 123.3(9) . . ?
C39 C38 H38 118.3 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(9) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(9) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.4(9) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.2(9) . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C5 118.0(6) . . ?
C44 C43 C48 120.9(6) . . ?
C48 C43 C5 121.1(6) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.1(7) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.8(7) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(7) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 118.9 . . ?
C46 C47 C48 122.2(7) . . ?
C48 C47 H47 118.9 . . ?
C43 C48 Si3 125.6(5) . . ?
C43 C48 C47 116.3(6) . . ?
C47 C48 Si3 118.1(5) . . ?
O5 C65 H65A 110.6 . . ?
O5 C65 H65B 110.6 . . ?
O5 C65 C66 105.7(19) . . ?
H65A C65 H65B 108.7 . . ?
C66 C65 H65A 110.6 . . ?
C66 C65 H65B 110.6 . . ?
C65 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
C65 C66 C67 104.1(18) . . ?
H66A C66 H66B 109.0 . . ?
C67 C66 H66A 110.9 . . ?
C67 C66 H66B 110.9 . . ?
C66 C67 H67A 110.7 . . ?
C66 C67 H67B 110.7 . . ?
H67A C67 H67B 108.8 . . ?
C68 C67 C66 105.4(17) . . ?
C68 C67 H67A 110.7 . . ?
C68 C67 H67B 110.7 . . ?
O5 C68 H68A 110.1 . . ?
O5 C68 H68B 110.1 . . ?
C67 C68 O5 108.1(19) . . ?
C67 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
C14 C13 Si1 121.5(10) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 Si1 118.5(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 Si1 122.5(12) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 Si1 117.3(13) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C50 C49 Si3 120.9(9) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 Si3 118.6(9) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 Si3 124.1(8) . . ?
C56 C55 C60 120.0 . . ?
C60 C55 Si3 115.8(8) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
O4 C61 H61A 110.4 . . ?
O4 C61 H61B 110.4 . . ?
O4 C61 C62 106.6(14) . . ?
H61A C61 H61B 108.6 . . ?
C62 C61 H61A 110.4 . . ?
C62 C61 H61B 110.4 . . ?
C61 C62 H62A 110.4 . . ?
C61 C62 H62B 110.4 . . ?
H62A C62 H62B 108.6 . . ?
C63 C62 C61 106.5(15) . . ?
C63 C62 H62A 110.4 . . ?
C63 C62 H62B 110.4 . . ?
C62 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
C62 C63 C64 109.4(16) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
O4 C64 H64A 109.3 . . ?
O4 C64 H64B 109.3 . . ?
C63 C64 O4 111.5(16) . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
C14A C13A Si1 115.0(10) . . ?
C14A C13A C18A 120.0 . . ?
C18A C13A Si1 125.0(10) . . ?
C13A C14A H14A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C24A C19A Si1 122.5(12) . . ?
C24A C19A C20A 120.0 . . ?
C20A C19A Si1 117.2(12) . . ?
C19A C24A H24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C50A C49A Si3 120.6(13) . . ?
C50A C49A C54A 120.0 . . ?
C54A C49A Si3 119.0(14) . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C60A C55A Si3 121.7(11) . . ?
C60A C55A C56A 120.0 . . ?
C56A C55A Si3 118.3(11) . . ?
C55A C60A H60A 120.0 . . ?
C55A C60A C59A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
O4 C61A H61C 110.6 . . ?
O4 C61A H61D 110.6 . . ?
O4 C61A C62A 105.7(13) . . ?
H61C C61A H61D 108.7 . . ?
C62A C61A H61C 110.6 . . ?
C62A C61A H61D 110.6 . . ?
C61A C62A H62C 110.1 . . ?
C61A C62A H62D 110.1 . . ?
H62C C62A H62D 108.4 . . ?
C63A C62A C61A 108.0(14) . . ?
C63A C62A H62C 110.1 . . ?
C63A C62A H62D 110.1 . . ?
C62A C63A H63C 109.9 . . ?
C62A C63A H63D 109.9 . . ?
H63C C63A H63D 108.3 . . ?
C64A C63A C62A 109.0(14) . . ?
C64A C63A H63C 109.9 . . ?
C64A C63A H63D 109.9 . . ?
O4 C64A H64C 109.6 . . ?
O4 C64A H64D 109.6 . . ?
C63A C64A O4 110.2(14) . . ?
C63A C64A H64C 109.6 . . ?
C63A C64A H64D 109.6 . . ?
H64C C64A H64D 108.1 . . ?
O5 C65A H65C 110.4 . . ?
O5 C65A H65D 110.4 . . ?
O5 C65A C66A 106.7(11) . . ?
H65C C65A H65D 108.6 . . ?
C66A C65A H65C 110.4 . . ?
C66A C65A H65D 110.4 . . ?
C65A C66A H66C 111.0 . . ?
C65A C66A H66D 111.0 . . ?
C65A C66A C67A 104.0(11) . . ?
H66C C66A H66D 109.0 . . ?
C67A C66A H66C 111.0 . . ?
C67A C66A H66D 111.0 . . ?
C66A C67A H67C 110.8 . . ?
C66A C67A H67D 110.8 . . ?
H67C C67A H67D 108.8 . . ?
C68A C67A C66A 104.9(12) . . ?
C68A C67A H67C 110.8 . . ?
C68A C67A H67D 110.8 . . ?
O5 C68A C67A 105.9(13) . . ?
O5 C68A H68C 110.6 . . ?
O5 C68A H68D 110.6 . . ?
C67A C68A H68C 110.6 . . ?
C67A C68A H68D 110.6 . . ?
H68C C68A H68D 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce01 O4 C61 C62 -160.9(12) . . . . ?
Ce01 O4 C64 C63 157.5(14) . . . . ?
Ce01 O4 C61A C62A -179.0(11) . . . . ?
Ce01 O4 C64A C63A -174.5(13) . . . . ?
Ce01 O5 C65 C66 -178.3(17) . . . . ?
Ce01 O5 C68 C67 -173.5(19) . . . . ?
Ce01 O5 C65A C66A 171.3(11) . . . . ?
Ce01 O5 C68A C67A 174.7(10) . . . . ?
Si1 C13 C14 C15 -178.0(15) . . . . ?
Si1 C13 C18 C17 178.1(15) . . . . ?
Si1 C19 C20 C21 -174.7(16) . . . . ?
Si1 C19 C24 C23 175.0(15) . . . . ?
Si1 C13A C14A C15A 179.7(13) . . . . ?
Si1 C13A C18A C17A -179.6(15) . . . . ?
Si1 C19A C24A C23A 173.4(15) . . . . ?
Si1 C19A C20A C21A -173.8(14) . . . . ?
Si2 C31 C32 C33 176.2(8) . . . . ?
Si2 C31 C36 C35 -175.7(8) . . . . ?
Si2 C37 C38 C39 174.8(6) . . . . ?
Si2 C37 C42 C41 -175.0(7) . . . . ?
Si3 C49 C50 C51 -172.0(12) . . . . ?
Si3 C49 C54 C53 172.1(11) . . . . ?
Si3 C55 C56 C57 177.2(13) . . . . ?
Si3 C55 C60 C59 -177.4(12) . . . . ?
Si3 C49A C50A C51A -172.6(17) . . . . ?
Si3 C49A C54A C53A 172.7(16) . . . . ?
Si3 C55A C60A C59A -177.8(18) . . . . ?
Si3 C55A C56A C57A 177.9(18) . . . . ?
O1 Si1 C12 C7 34.1(7) . . . . ?
O1 Si1 C12 C11 -141.2(6) . . . . ?
O1 Si1 C19 C20 6.0(15) . . . . ?
O1 Si1 C19 C24 -168.9(8) . . . . ?
O2 Si2 C30 C25 26.7(7) . . . . ?
O2 Si2 C30 C29 -148.3(6) . . . . ?
O2 Si2 C31 C32 -180.0(6) . . . . ?
O2 Si2 C31 C36 -3.2(8) . . . . ?
O2 Si2 C37 C38 -91.4(7) . . . . ?
O2 Si2 C37 C42 83.5(7) . . . . ?
O3 Si3 C48 C43 34.5(7) . . . . ?
O3 Si3 C48 C47 -143.8(5) . . . . ?
O3 Si3 C49A C50A -4.3(13) . . . . ?
O3 Si3 C49A C54A -177.0(10) . . . . ?
O3 Si3 C55A C60A 75.7(12) . . . . ?
O3 Si3 C55A C56A -102.2(12) . . . . ?
O4 C61 C62 C63 8(3) . . . . ?
O4 C61A C62A C63A -18(2) . . . . ?
O5 C65 C66 C67 -32(4) . . . . ?
O5 C65A C66A C67A 6(3) . . . . ?
C1 C2 C3 C4 -1.5(9) . . . . ?
C1 C2 C3 C25 176.7(6) . . . . ?
C1 C7 C8 C9 174.1(7) . . . . ?
C1 C7 C12 Si1 8.3(9) . . . . ?
C1 C7 C12 C11 -176.2(6) . . . . ?
C2 C1 C6 C5 1.0(9) . . . . ?
C2 C1 C7 C8 54.3(9) . . . . ?
C2 C1 C7 C12 -127.6(7) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C2 C3 C25 C26 -128.0(7) . . . . ?
C2 C3 C25 C30 47.3(9) . . . . ?
C3 C4 C5 C6 2.3(9) . . . . ?
C3 C4 C5 C43 178.9(6) . . . . ?
C3 C25 C26 C27 172.6(7) . . . . ?
C3 C25 C30 Si2 15.1(9) . . . . ?
C3 C25 C30 C29 -169.7(6) . . . . ?
C4 C3 C25 C26 50.2(9) . . . . ?
C4 C3 C25 C30 -134.6(7) . . . . ?
C4 C5 C6 C1 -2.7(9) . . . . ?
C4 C5 C43 C44 -123.9(7) . . . . ?
C4 C5 C43 C48 56.6(9) . . . . ?
C5 C43 C44 C45 177.5(7) . . . . ?
C5 C43 C48 Si3 4.3(9) . . . . ?
C5 C43 C48 C47 -177.5(6) . . . . ?
C6 C1 C2 C3 1.2(9) . . . . ?
C6 C1 C7 C8 -123.9(7) . . . . ?
C6 C1 C7 C12 54.1(9) . . . . ?
C6 C5 C43 C44 52.7(8) . . . . ?
C6 C5 C43 C48 -126.9(7) . . . . ?
C7 C1 C2 C3 -177.1(6) . . . . ?
C7 C1 C6 C5 179.3(6) . . . . ?
C7 C8 C9 C10 2.2(12) . . . . ?
C8 C7 C12 Si1 -173.7(5) . . . . ?
C8 C7 C12 C11 1.7(10) . . . . ?
C8 C9 C10 C11 1.6(12) . . . . ?
C9 C10 C11 C12 -3.7(12) . . . . ?
C10 C11 C12 Si1 177.9(6) . . . . ?
C10 C11 C12 C7 2.0(11) . . . . ?
C12 Si1 C19 C20 129.1(11) . . . . ?
C12 Si1 C19 C24 -45.7(10) . . . . ?
C12 C7 C8 C9 -3.9(10) . . . . ?
C25 C3 C4 C5 -178.5(6) . . . . ?
C25 C26 C27 C28 -2.2(12) . . . . ?
C26 C25 C30 Si2 -169.7(5) . . . . ?
C26 C25 C30 C29 5.4(10) . . . . ?
C26 C27 C28 C29 4.0(13) . . . . ?
C27 C28 C29 C30 -1.0(13) . . . . ?
C28 C29 C30 Si2 171.8(6) . . . . ?
C28 C29 C30 C25 -3.6(11) . . . . ?
C30 Si2 O2 Ce01 -173.0(16) . . . . ?
C30 Si2 C31 C32 -56.8(8) . . . . ?
C30 Si2 C31 C36 120.0(8) . . . . ?
C30 Si2 C37 C38 148.6(6) . . . . ?
C30 Si2 C37 C42 -36.5(7) . . . . ?
C30 C25 C26 C27 -2.7(11) . . . . ?
C31 Si2 O2 Ce01 -49.8(17) . . . . ?
C31 Si2 C30 C25 -96.7(6) . . . . ?
C31 Si2 C30 C29 88.3(7) . . . . ?
C31 Si2 C37 C38 28.8(7) . . . . ?
C31 Si2 C37 C42 -156.3(7) . . . . ?
C31 C32 C33 C34 1.8(18) . . . . ?
C32 C31 C36 C35 1.3(14) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C33 C34 C35 C36 4(2) . . . . ?
C34 C35 C36 C31 -2.9(18) . . . . ?
C36 C31 C32 C33 -0.8(14) . . . . ?
C37 Si2 O2 Ce01 68.5(17) . . . . ?
C37 Si2 C30 C25 145.3(6) . . . . ?
C37 Si2 C30 C29 -29.7(7) . . . . ?
C37 Si2 C31 C32 61.5(8) . . . . ?
C37 Si2 C31 C36 -121.7(8) . . . . ?
C37 C38 C39 C40 0.6(13) . . . . ?
C38 C37 C42 C41 0.2(12) . . . . ?
C38 C39 C40 C41 -0.4(14) . . . . ?
C39 C40 C41 C42 0.1(15) . . . . ?
C40 C41 C42 C37 0.0(14) . . . . ?
C42 C37 C38 C39 -0.4(11) . . . . ?
C43 C5 C6 C1 -179.3(6) . . . . ?
C43 C44 C45 C46 -0.2(11) . . . . ?
C44 C43 C48 Si3 -175.3(5) . . . . ?
C44 C43 C48 C47 3.0(10) . . . . ?
C44 C45 C46 C47 3.2(12) . . . . ?
C45 C46 C47 C48 -3.2(12) . . . . ?
C46 C47 C48 Si3 178.4(6) . . . . ?
C46 C47 C48 C43 0.0(10) . . . . ?
C48 Si3 C49A C50A 118.9(11) . . . . ?
C48 Si3 C49A C54A -53.8(13) . . . . ?
C48 Si3 C55A C60A -47.2(13) . . . . ?
C48 Si3 C55A C56A 134.9(11) . . . . ?
C48 C43 C44 C45 -2.9(11) . . . . ?
C65 O5 C68 C67 -21(3) . . . . ?
C65 C66 C67 C68 18(5) . . . . ?
C66 C67 C68 O5 1(4) . . . . ?
C68 O5 C65 C66 33(3) . . . . ?
C13 Si1 C12 C7 155.9(8) . . . . ?
C13 Si1 C12 C11 -19.5(9) . . . . ?
C13 Si1 C19 C20 -115.1(14) . . . . ?
C13 Si1 C19 C24 70.1(11) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C19 Si1 C12 C7 -87.6(10) . . . . ?
C19 Si1 C12 C11 97.0(10) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C49 Si3 C48 C43 -91.3(8) . . . . ?
C49 Si3 C48 C47 90.5(8) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C55 Si3 C48 C43 150.7(8) . . . . ?
C55 Si3 C48 C47 -27.5(8) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C61 O4 C64 C63 5(2) . . . . ?
C61 C62 C63 C64 -4(3) . . . . ?
C62 C63 C64 O4 -1(3) . . . . ?
C64 O4 C61 C62 -8(2) . . . . ?
C13A Si1 C12 C7 152.1(8) . . . . ?
C13A Si1 C12 C11 -23.3(9) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
C19A Si1 C12 C7 -86.9(10) . . . . ?
C19A Si1 C12 C11 97.7(10) . . . . ?
C19A C24A C23A C22A 0.0 . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C23A C22A C21A C20A 0.0 . . . . ?
C22A C21A C20A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C49A Si3 C48 C43 -85.0(10) . . . . ?
C49A Si3 C48 C47 96.8(10) . . . . ?
C49A Si3 C55A C60A -168.0(13) . . . . ?
C49A Si3 C55A C56A 14.2(17) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C55A Si3 C48 C43 154.0(10) . . . . ?
C55A Si3 C48 C47 -24.3(10) . . . . ?
C55A Si3 C49A C50A -121.0(13) . . . . ?
C55A Si3 C49A C54A 66.3(16) . . . . ?
C55A C60A C59A C58A 0.0 . . . . ?
C60A C55A C56A C57A 0.0 . . . . ?
C60A C59A C58A C57A 0.0 . . . . ?
C59A C58A C57A C56A 0.0 . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C56A C55A C60A C59A 0.0 . . . . ?
C61A O4 C64A C63A -13(2) . . . . ?
C61A C62A C63A C64A 10(3) . . . . ?
C62A C63A C64A O4 2(3) . . . . ?
C64A O4 C61A C62A 18.2(19) . . . . ?
C65A O5 C68A C67A -29.0(17) . . . . ?
C65A C66A C67A C68A -23(3) . . . . ?
C66A C67A C68A O5 32(2) . . . . ?
C68A O5 C65A C66A 14(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 61 electrons were 
found in a volume of 291Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.75[C4H8O] per Asymmetric Unit 
which account for 60 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 291.3 61.2 '1.5 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2281545'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H70 Ce O6 Si3'
_chemical_formula_sum            'C72 H70 Ce O6 Si3'
_chemical_formula_weight         1255.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.8866(11)
_cell_length_b                   18.9660(15)
_cell_length_c                   23.8269(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.3110(10)
_cell_angle_gamma                90
_cell_volume                     6270.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.104
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.864
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1066 before and 0.0481 after correction.
The Ratio of minimum to maximum transmission is 0.5418.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55011
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         1.373
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 300K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8684
_reflns_number_total             14379
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         14379
_refine_ls_number_restraints     1262
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+2.7111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1168
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C68B-C67B = C67B-C66B = C66B-C65B = C62-C61 = C64-C61 = C63-C61 = C68A-C67A =
 C66-C65 = C67-C66 = C68-C67 = C67A-C66A = C66A-C65A = C64A-C61A = C63A-C61A =
 C62A-C61A
 1.54 with sigma of 0.01
 O5-C65A = O5-C65 = O5-C68A = O5-C68 = O4-C68B = O4-C65B
 1.43 with sigma of 0.01
 C68A-C66A = C65A-C67A = C68-C66 = C67-C65 = C66B-C68B = C67B-C65B
 2.515 with sigma of 0.02
 C62-C63 = C62-C64 = C63-C64
 2.515 with sigma of 0.02
 C68B-C65B = C68A-C65A = C68-C65
 2.36 with sigma of 0.02
 C62A-C63A = C62A-C64A = C63A-C64A
 2.515 with sigma of 0.02
 Si3-C55 \\sim Si3-C55A
 with sigma of 0.02
 Si3-C49A \\sim Si3-C49
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim
C57 \\sim C58 \\sim C59 \\sim C60 \\sim C49A \\sim C50A \\sim C51A \\sim C52A
\\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A
\\sim C60A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C69A \\sim C70A \\sim C71A \\sim C72A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C66B \\sim C68B \\sim C65B \\sim C67B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C65A \\sim C66A \\sim C67A \\sim C68A
\\sim C61A \\sim C64A \\sim C63A \\sim C62A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O6, C69, C70, C71, C72, C69A, C70A, C71A, C72A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Si3, C49, C50, C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C49A, C50A,
 C51A, C52A, C53A, C54A, C55A, C56A, C57A, C58A, C59A, C60A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O4, C61, C62, C63, C64, C66B, C65B, C67B, C68B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O5, C65, C66, C67, C68, C65A, C66A, C67A, C68A, C61A, C64A, C63A, C62A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Same fragment restrains
{O6, C69A, C70A, C71A, C72A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O6, C69, C70, C71, C72}
6. Others
 1*[Sof(C65)+Sof(H65A)+Sof(H65B)+Sof(C66)+Sof(H66A)+Sof(H66B)+Sof(C67)+
 Sof(H67A)+Sof(H67B)+Sof(C68)+Sof(H68A)+Sof(H68B)]+1*[Sof(C65A)+Sof(H65C)+
 Sof(H65D)+Sof(C66A)+Sof(H66C)+Sof(H66D)+Sof(C67A)+Sof(H67C)+Sof(H67D)+
 Sof(C68A)+Sof(H68C)+Sof(H68D)]+1*[Sof(C66B)+Sof(H66E)+Sof(H66F)+Sof(C68B)+
 Sof(H68E)+Sof(H68F)+Sof(C65B)+Sof(H65E)+Sof(H65F)+Sof(C67B)+Sof(H67E)+
 Sof(H67F)]=1 with esd of 0
 1*[Sof(C61)+Sof(C62)+Sof(H62A)+Sof(H62B)+Sof(H62C)+Sof(C63)+Sof(H63A)+
 Sof(H63B)+Sof(H63C)+Sof(C64)+Sof(H64A)+Sof(H64B)+Sof(H64C)]+1*[Sof(C61A)+
 Sof(C64A)+Sof(H64D)+Sof(H64E)+Sof(H64F)+Sof(C63A)+Sof(H63D)+Sof(H63E)+
 Sof(H63F)+Sof(C62A)+Sof(H62D)+Sof(H62E)+Sof(H62F)]=1 with esd of 0
 Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=
 Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(C60A)=Sof(H60A)=
 Sof(C59A)=Sof(H59A)=Sof(C58A)=Sof(H58A)=Sof(C57A)=Sof(H57A)=Sof(C56A)=
 Sof(H56A)=1-FVAR(1)
 Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=
 Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(C60)=Sof(H60)=Sof(C59)=Sof(H59)=
 Sof(C58)=Sof(H58)=Sof(C57)=Sof(H57)=Sof(C56)=Sof(H56)=FVAR(1)
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=
 Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(2)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=FVAR(2)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(3)
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=
 Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=FVAR(4)
 Sof(C66B)=Sof(H66E)=Sof(H66F)=Sof(C68B)=Sof(H68E)=Sof(H68F)=Sof(C65B)=
 Sof(H65E)=Sof(H65F)=Sof(C67B)=Sof(H67E)=Sof(H67F)=FVAR(5)
 Sof(C61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(6)
 Sof(C61A)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C63A)=Sof(H63D)=
 Sof(H63E)=Sof(H63F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=FVAR(7)
7.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,
 H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C65A(H65C,H65D),
 C66A(H66C,H66D), C67A(H67C,H67D), C68A(H68C,H68D), C69A(H69C,H69D), C70A(H70C,
 H70D), C71A(H71C,H71D), C72A(H72C,H72D), C66B(H66E,H66F), C68B(H68E,H68F),
 C65B(H65E,H65F), C67B(H67E,H67F)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C60(H60), C59(H59), C58(H58), C57(H57), C56(H56),
 C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A), C60A(H60A),
 C59A(H59A), C58A(H58A), C57A(H57A), C56A(H56A)
7.c Fitted hexagon refined as free rotating group:
 C49(C50,C51,C52,C53,C54), C55(C60,C59,C58,C57,C56), C49A(C50A,C51A,C52A,C53A,
 C54A), C55A(C60A,C59A,C58A,C57A,C56A)
7.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C64A(H64D,H64E,
 H64F), C63A(H63D,H63E,H63F), C62A(H62D,H62E,H62F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.56082(2) 0.75225(2) 0.34929(2) 0.04301(7) Uani 1 1 d . . . . .
Si1 Si 0.31716(7) 0.73590(5) 0.40721(5) 0.0475(3) Uani 1 1 d . . . . .
Si2 Si 0.72203(7) 0.74669(5) 0.48044(4) 0.0477(2) Uani 1 1 d . . . . .
Si3 Si 0.60209(8) 0.57551(5) 0.28491(4) 0.0488(3) Uani 1 1 d D . . . .
O1 O 0.42868(17) 0.74198(12) 0.39079(10) 0.0487(6) Uani 1 1 d . . . . .
O2 O 0.65874(18) 0.74398(12) 0.42207(11) 0.0515(6) Uani 1 1 d . . . . .
O3 O 0.57453(17) 0.64948(12) 0.31326(10) 0.0517(6) Uani 1 1 d . . . . .
O4 O 0.4881(2) 0.79406(17) 0.27047(12) 0.0761(8) Uani 1 1 d D . . . .
O5 O 0.5692(2) 0.87971(15) 0.37080(14) 0.0775(9) Uani 1 1 d D . . . .
C65 C 0.6236(9) 0.9340(4) 0.3435(6) 0.115(3) Uani 0.494(3) 1 d D U P A 1
H65A H 0.624597 0.925456 0.303367 0.138 Uiso 0.494(3) 1 calc R U P A 1
H65B H 0.689458 0.935378 0.358681 0.138 Uiso 0.494(3) 1 calc R U P A 1
C66 C 0.5713(12) 1.0031(5) 0.3556(6) 0.118(3) Uani 0.494(3) 1 d D U P A 1
H66A H 0.522742 1.013294 0.326270 0.141 Uiso 0.494(3) 1 calc R U P A 1
H66B H 0.616354 1.042163 0.358266 0.141 Uiso 0.494(3) 1 calc R U P A 1
C67 C 0.5236(12) 0.9903(5) 0.4132(5) 0.121(3) Uani 0.494(3) 1 d D U P A 1
H67A H 0.558853 1.014402 0.443426 0.145 Uiso 0.494(3) 1 calc R U P A 1
H67B H 0.457194 1.006306 0.411908 0.145 Uiso 0.494(3) 1 calc R U P A 1
C68 C 0.5291(12) 0.9114(5) 0.4206(5) 0.118(3) Uani 0.494(3) 1 d D U P A 1
H68A H 0.569653 0.900087 0.453495 0.141 Uiso 0.494(3) 1 calc R U P A 1
H68B H 0.465284 0.892500 0.426101 0.141 Uiso 0.494(3) 1 calc R U P A 1
O6 O 0.7112(2) 0.78384(17) 0.29505(12) 0.0677(8) Uani 1 1 d D . . . .
C69 C 0.7083(13) 0.7629(19) 0.2378(7) 0.108(3) Uani 0.407(15) 1 d D U P B 1
H69A H 0.694322 0.802811 0.213408 0.129 Uiso 0.407(15) 1 calc R U P B 1
H69B H 0.659430 0.727021 0.230824 0.129 Uiso 0.407(15) 1 calc R U P B 1
C70 C 0.8062(14) 0.7342(12) 0.2282(8) 0.117(3) Uani 0.407(15) 1 d D U P B 1
H70A H 0.824156 0.743383 0.190004 0.141 Uiso 0.407(15) 1 calc R U P B 1
H70B H 0.807649 0.683715 0.234624 0.141 Uiso 0.407(15) 1 calc R U P B 1
C71 C 0.8740(10) 0.7711(12) 0.2692(11) 0.120(3) Uani 0.407(15) 1 d D U P B 1
H71A H 0.904777 0.811010 0.251886 0.144 Uiso 0.407(15) 1 calc R U P B 1
H71B H 0.923284 0.739131 0.284117 0.144 Uiso 0.407(15) 1 calc R U P B 1
C72 C 0.8087(10) 0.7946(16) 0.3143(9) 0.118(3) Uani 0.407(15) 1 d D U P B 1
H72A H 0.822038 0.767733 0.348377 0.141 Uiso 0.407(15) 1 calc R U P B 1
H72B H 0.819451 0.844116 0.322649 0.141 Uiso 0.407(15) 1 calc R U P B 1
C1 C 0.4501(3) 0.62006(17) 0.47898(14) 0.0425(8) Uani 1 1 d . . . . .
C2 C 0.5457(3) 0.62459(17) 0.49792(14) 0.0441(8) Uani 1 1 d . . . . .
H2 H 0.561414 0.651717 0.529492 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6185(2) 0.58956(17) 0.47085(14) 0.0420(8) Uani 1 1 d . . . . .
C4 C 0.5932(3) 0.54852(17) 0.42440(14) 0.0434(8) Uani 1 1 d . . . . .
H4 H 0.641196 0.524151 0.406392 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4987(2) 0.54267(17) 0.40396(14) 0.0429(8) Uani 1 1 d . . . . .
C6 C 0.4277(2) 0.57841(17) 0.43195(14) 0.0431(8) Uani 1 1 d . . . . .
H6 H 0.363839 0.574493 0.419072 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3701(3) 0.65484(18) 0.50843(15) 0.0482(9) Uani 1 1 d . . . . .
C8 C 0.3585(3) 0.6377(2) 0.56488(16) 0.0629(11) Uani 1 1 d . . . . .
H8 H 0.405394 0.611097 0.584126 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2784(4) 0.6596(2) 0.59220(19) 0.0819(14) Uani 1 1 d . . . . .
H9 H 0.270722 0.646730 0.629407 0.098 Uiso 1 1 calc R U . . .
C10 C 0.2095(4) 0.7008(3) 0.5647(2) 0.0908(16) Uani 1 1 d . . . . .
H10 H 0.154713 0.715014 0.582829 0.109 Uiso 1 1 calc R U . . .
C11 C 0.2230(3) 0.7203(3) 0.5100(2) 0.0757(13) Uani 1 1 d . . . . .
H11 H 0.177095 0.749022 0.491960 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3029(3) 0.69906(19) 0.48015(15) 0.0508(9) Uani 1 1 d . . . . .
C13 C 0.2484(3) 0.6808(2) 0.35397(17) 0.0548(10) Uani 1 1 d . . . . .
C14 C 0.2941(3) 0.6355(2) 0.31857(18) 0.0700(12) Uani 1 1 d . . . . .
H14 H 0.361138 0.635545 0.319326 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2457(4) 0.5901(3) 0.2820(2) 0.0911(16) Uani 1 1 d . . . . .
H15 H 0.279788 0.559229 0.259848 0.109 Uiso 1 1 calc R U . . .
C16 C 0.1476(5) 0.5909(3) 0.2787(3) 0.1024(19) Uani 1 1 d . . . . .
H16 H 0.114135 0.560925 0.253983 0.123 Uiso 1 1 calc R U . . .
C17 C 0.0989(4) 0.6358(3) 0.3117(3) 0.109(2) Uani 1 1 d . . . . .
H17 H 0.031954 0.637068 0.308835 0.131 Uiso 1 1 calc R U . . .
C18 C 0.1477(3) 0.6798(3) 0.3498(2) 0.0855(15) Uani 1 1 d . . . . .
H18 H 0.112892 0.709095 0.372820 0.103 Uiso 1 1 calc R U . . .
C19 C 0.2677(3) 0.82855(19) 0.40775(17) 0.0516(9) Uani 1 1 d . . . . .
C20 C 0.2259(3) 0.8598(2) 0.36067(18) 0.0658(11) Uani 1 1 d . . . . .
H20 H 0.211919 0.832031 0.329231 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2037(4) 0.9311(3) 0.3582(2) 0.0842(14) Uani 1 1 d . . . . .
H21 H 0.175193 0.950475 0.325750 0.101 Uiso 1 1 calc R U . . .
C22 C 0.2244(4) 0.9724(3) 0.4042(3) 0.0915(16) Uani 1 1 d . . . . .
H22 H 0.211699 1.020478 0.402787 0.110 Uiso 1 1 calc R U . . .
C23 C 0.2635(4) 0.9432(3) 0.4520(2) 0.0926(16) Uani 1 1 d . . . . .
H23 H 0.275864 0.971183 0.483524 0.111 Uiso 1 1 calc R U . . .
C24 C 0.2848(3) 0.8724(2) 0.4537(2) 0.0757(13) Uani 1 1 d . . . . .
H24 H 0.311558 0.853304 0.486688 0.091 Uiso 1 1 calc R U . . .
C25 C 0.7212(3) 0.59265(18) 0.49265(14) 0.0461(8) Uani 1 1 d . . . . .
C26 C 0.7678(3) 0.5292(2) 0.50481(16) 0.0588(10) Uani 1 1 d . . . . .
H26 H 0.735671 0.486987 0.497603 0.071 Uiso 1 1 calc R U . . .
C27 C 0.8609(3) 0.5278(2) 0.52735(19) 0.0734(13) Uani 1 1 d . . . . .
H27 H 0.890768 0.484774 0.535015 0.088 Uiso 1 1 calc R U . . .
C28 C 0.9092(3) 0.5888(2) 0.53842(19) 0.0780(14) Uani 1 1 d . . . . .
H28 H 0.971439 0.587733 0.554364 0.094 Uiso 1 1 calc R U . . .
C29 C 0.8651(3) 0.6526(2) 0.52579(18) 0.0679(12) Uani 1 1 d . . . . .
H29 H 0.898933 0.694030 0.533356 0.081 Uiso 1 1 calc R U . . .
C30 C 0.7707(3) 0.65711(19) 0.50187(15) 0.0499(9) Uani 1 1 d . . . . .
C31 C 0.6507(3) 0.78355(19) 0.53941(17) 0.0544(10) Uani 1 1 d . . . . .
C32 C 0.5522(3) 0.7941(2) 0.53453(19) 0.0702(12) Uani 1 1 d . . . . .
H32 H 0.520306 0.787848 0.499827 0.084 Uiso 1 1 calc R U . . .
C33 C 0.5002(4) 0.8140(3) 0.5803(2) 0.0900(15) Uani 1 1 d . . . . .
H33 H 0.433771 0.819497 0.576463 0.108 Uiso 1 1 calc R U . . .
C34 C 0.5465(5) 0.8254(3) 0.6313(2) 0.0954(17) Uani 1 1 d . . . . .
H34 H 0.511830 0.839726 0.661848 0.115 Uiso 1 1 calc R U . . .
C35 C 0.6434(5) 0.8158(3) 0.6371(2) 0.0955(16) Uani 1 1 d . . . . .
H35 H 0.675028 0.823357 0.671682 0.115 Uiso 1 1 calc R U . . .
C36 C 0.6950(4) 0.7947(2) 0.59161(19) 0.0751(13) Uani 1 1 d . . . . .
H36 H 0.761179 0.787959 0.596263 0.090 Uiso 1 1 calc R U . . .
C37 C 0.8275(3) 0.80769(19) 0.47065(16) 0.0528(9) Uani 1 1 d . . . . .
C38 C 0.8199(3) 0.8791(2) 0.48349(19) 0.0686(12) Uani 1 1 d . . . . .
H38 H 0.766968 0.894530 0.502831 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8881(4) 0.9279(2) 0.4685(2) 0.0843(14) Uani 1 1 d . . . . .
H39 H 0.879375 0.975350 0.476580 0.101 Uiso 1 1 calc R U . . .
C40 C 0.9680(4) 0.9068(3) 0.4420(2) 0.0897(15) Uani 1 1 d . . . . .
H40 H 1.013208 0.939708 0.430938 0.108 Uiso 1 1 calc R U . . .
C41 C 0.9811(3) 0.8369(3) 0.4317(2) 0.0917(16) Uani 1 1 d . . . . .
H41 H 1.036908 0.821661 0.415137 0.110 Uiso 1 1 calc R U . . .
C42 C 0.9112(3) 0.7881(3) 0.4460(2) 0.0820(14) Uani 1 1 d . . . . .
H42 H 0.921543 0.740576 0.438522 0.098 Uiso 1 1 calc R U . . .
C43 C 0.4735(2) 0.49530(17) 0.35556(15) 0.0438(8) Uani 1 1 d . . . . .
C44 C 0.4068(3) 0.4423(2) 0.36358(17) 0.0565(10) Uani 1 1 d . . . . .
H44 H 0.374054 0.441080 0.396834 0.068 Uiso 1 1 calc R U . . .
C45 C 0.3880(3) 0.3913(2) 0.32341(19) 0.0696(12) Uani 1 1 d . . . . .
H45 H 0.344301 0.355385 0.329990 0.084 Uiso 1 1 calc R U . . .
C46 C 0.4340(3) 0.3941(2) 0.2738(2) 0.0746(13) Uani 1 1 d . . . . .
H46 H 0.423248 0.359115 0.246893 0.090 Uiso 1 1 calc R U . . .
C47 C 0.4969(3) 0.4492(2) 0.26358(17) 0.0628(11) Uani 1 1 d . . . . .
H47 H 0.525282 0.451740 0.228939 0.075 Uiso 1 1 calc R U . . .
C48 C 0.5188(3) 0.50090(18) 0.30404(15) 0.0470(8) Uani 1 1 d . . . . .
C61 C 0.4318(5) 0.8086(4) 0.2279(3) 0.100(2) Uani 0.751(2) 1 d D U P C 1
C62 C 0.3472(6) 0.7608(4) 0.2252(4) 0.123(3) Uani 0.751(2) 1 d D U P C 1
H62A H 0.368757 0.712838 0.222515 0.185 Uiso 0.751(2) 1 calc R U P C 1
H62B H 0.306885 0.772165 0.192766 0.185 Uiso 0.751(2) 1 calc R U P C 1
H62C H 0.311240 0.766382 0.258453 0.185 Uiso 0.751(2) 1 calc R U P C 1
C63 C 0.3958(6) 0.8849(3) 0.2325(4) 0.122(3) Uani 0.751(2) 1 d D U P C 1
H63A H 0.345463 0.886999 0.258930 0.183 Uiso 0.751(2) 1 calc R U P C 1
H63B H 0.371207 0.900583 0.196390 0.183 Uiso 0.751(2) 1 calc R U P C 1
H63C H 0.448136 0.914763 0.245045 0.183 Uiso 0.751(2) 1 calc R U P C 1
C64 C 0.4867(6) 0.7995(4) 0.1741(3) 0.110(2) Uani 0.751(2) 1 d D U P C 1
H64A H 0.545734 0.825790 0.177052 0.165 Uiso 0.751(2) 1 calc R U P C 1
H64B H 0.447919 0.816411 0.142683 0.165 Uiso 0.751(2) 1 calc R U P C 1
H64C H 0.500976 0.750442 0.168766 0.165 Uiso 0.751(2) 1 calc R U P C 1
C49 C 0.5990(11) 0.5864(7) 0.2044(3) 0.060(2) Uani 0.498(16) 1 d DG U P D 1
C50 C 0.5125(9) 0.5878(7) 0.1730(4) 0.066(2) Uani 0.498(16) 1 d G U P D 1
H50 H 0.454885 0.578462 0.190207 0.079 Uiso 0.498(16) 1 calc R U P D 1
C51 C 0.5121(8) 0.6031(6) 0.1160(4) 0.070(2) Uani 0.498(16) 1 d G U P D 1
H51 H 0.454189 0.603992 0.094967 0.084 Uiso 0.498(16) 1 calc R U P D 1
C52 C 0.5982(9) 0.6170(5) 0.0903(3) 0.072(2) Uani 0.498(16) 1 d G U P D 1
H52 H 0.597919 0.627186 0.052147 0.087 Uiso 0.498(16) 1 calc R U P D 1
C53 C 0.6847(8) 0.6156(6) 0.1217(4) 0.078(2) Uani 0.498(16) 1 d G U P D 1
H53 H 0.742346 0.624849 0.104567 0.093 Uiso 0.498(16) 1 calc R U P D 1
C54 C 0.6851(9) 0.6003(7) 0.1788(4) 0.069(2) Uani 0.498(16) 1 d G U P D 1
H54 H 0.743044 0.599319 0.199807 0.083 Uiso 0.498(16) 1 calc R U P D 1
C55 C 0.7302(7) 0.5525(8) 0.3092(7) 0.056(2) Uani 0.498(16) 1 d DG U P D 1
C60 C 0.7788(9) 0.5975(7) 0.3467(7) 0.064(2) Uani 0.498(16) 1 d G U P D 1
H60 H 0.750467 0.639721 0.357080 0.077 Uiso 0.498(16) 1 calc R U P D 1
C59 C 0.8698(8) 0.5795(6) 0.3685(5) 0.069(2) Uani 0.498(16) 1 d G U P D 1
H59 H 0.902369 0.609650 0.393556 0.082 Uiso 0.498(16) 1 calc R U P D 1
C58 C 0.9123(6) 0.5165(6) 0.3529(5) 0.069(2) Uani 0.498(16) 1 d G U P D 1
H58 H 0.973149 0.504422 0.367544 0.083 Uiso 0.498(16) 1 calc R U P D 1
C57 C 0.8637(7) 0.4714(5) 0.3155(5) 0.074(2) Uani 0.498(16) 1 d G U P D 1
H57 H 0.892028 0.429265 0.305056 0.088 Uiso 0.498(16) 1 calc R U P D 1
C56 C 0.7726(8) 0.4895(7) 0.2936(5) 0.066(2) Uani 0.498(16) 1 d G U P D 1
H56 H 0.740126 0.459336 0.268579 0.079 Uiso 0.498(16) 1 calc R U P D 1
C49A C 0.5875(10) 0.5844(7) 0.2053(3) 0.057(2) Uani 0.502(16) 1 d DG U P D 2
C50A C 0.4948(9) 0.5970(7) 0.1834(4) 0.069(2) Uani 0.502(16) 1 d G U P D 2
H50A H 0.442681 0.595055 0.206670 0.082 Uiso 0.502(16) 1 calc R U P D 2
C51A C 0.4799(8) 0.6124(6) 0.1267(4) 0.075(2) Uani 0.502(16) 1 d G U P D 2
H51A H 0.417883 0.620814 0.112003 0.090 Uiso 0.502(16) 1 calc R U P D 2
C52A C 0.5578(9) 0.6153(5) 0.0918(3) 0.074(2) Uani 0.502(16) 1 d G U P D 2
H52A H 0.547810 0.625604 0.053890 0.089 Uiso 0.502(16) 1 calc R U P D 2
C53A C 0.6505(9) 0.6027(6) 0.1137(4) 0.074(2) Uani 0.502(16) 1 d G U P D 2
H53A H 0.702537 0.604636 0.090442 0.088 Uiso 0.502(16) 1 calc R U P D 2
C54A C 0.6653(8) 0.5873(6) 0.1705(4) 0.065(2) Uani 0.502(16) 1 d G U P D 2
H54A H 0.727337 0.578877 0.185109 0.078 Uiso 0.502(16) 1 calc R U P D 2
C55A C 0.7297(7) 0.5484(8) 0.3045(7) 0.056(2) Uani 0.502(16) 1 d DG U P D 2
C60A C 0.7842(9) 0.5818(7) 0.3469(7) 0.062(2) Uani 0.502(16) 1 d G U P D 2
H60A H 0.759676 0.621046 0.364868 0.074 Uiso 0.502(16) 1 calc R U P D 2
C59A C 0.8754(8) 0.5566(7) 0.3624(5) 0.069(2) Uani 0.502(16) 1 d G U P D 2
H59A H 0.911907 0.578948 0.390783 0.083 Uiso 0.502(16) 1 calc R U P D 2
C58A C 0.9121(6) 0.4979(6) 0.3356(5) 0.073(2) Uani 0.502(16) 1 d G U P D 2
H58A H 0.973165 0.481068 0.345986 0.088 Uiso 0.502(16) 1 calc R U P D 2
C57A C 0.8576(8) 0.4645(6) 0.2932(5) 0.073(2) Uani 0.502(16) 1 d G U P D 2
H57A H 0.882192 0.425285 0.275273 0.088 Uiso 0.502(16) 1 calc R U P D 2
C56A C 0.7664(8) 0.4897(8) 0.2777(5) 0.068(2) Uani 0.502(16) 1 d G U P D 2
H56A H 0.729961 0.467382 0.249357 0.081 Uiso 0.502(16) 1 calc R U P D 2
C65A C 0.6475(8) 0.9266(8) 0.3834(11) 0.118(3) Uani 0.295(3) 1 d D U P A 2
H65C H 0.685146 0.933864 0.350475 0.142 Uiso 0.295(3) 1 calc R U P A 2
H65D H 0.689246 0.907521 0.413263 0.142 Uiso 0.295(3) 1 calc R U P A 2
C66A C 0.6019(13) 0.9967(8) 0.4020(11) 0.118(3) Uani 0.295(3) 1 d D U P A 2
H66C H 0.634552 1.036748 0.386092 0.141 Uiso 0.295(3) 1 calc R U P A 2
H66D H 0.604330 1.000897 0.442581 0.141 Uiso 0.295(3) 1 calc R U P A 2
C67A C 0.4950(13) 0.9913(8) 0.3782(11) 0.121(3) Uani 0.295(3) 1 d D U P A 2
H67C H 0.451355 1.017913 0.400898 0.145 Uiso 0.295(3) 1 calc R U P A 2
H67D H 0.488832 1.007478 0.339582 0.145 Uiso 0.295(3) 1 calc R U P A 2
C68A C 0.4772(8) 0.9121(8) 0.3825(12) 0.122(3) Uani 0.295(3) 1 d D U P A 2
H68C H 0.457555 0.899652 0.419876 0.146 Uiso 0.295(3) 1 calc R U P A 2
H68D H 0.427480 0.897184 0.355335 0.146 Uiso 0.295(3) 1 calc R U P A 2
C69A C 0.7368(9) 0.7627(12) 0.2410(5) 0.104(3) Uani 0.593(15) 1 d D U P B 2
H69C H 0.718199 0.798383 0.213468 0.125 Uiso 0.593(15) 1 calc R U P B 2
H69D H 0.704857 0.718835 0.230546 0.125 Uiso 0.593(15) 1 calc R U P B 2
C70A C 0.8431(10) 0.7531(9) 0.2433(6) 0.121(3) Uani 0.593(15) 1 d D U P B 2
H70C H 0.872068 0.781114 0.214423 0.145 Uiso 0.593(15) 1 calc R U P B 2
H70D H 0.859152 0.703956 0.237352 0.145 Uiso 0.593(15) 1 calc R U P B 2
C71A C 0.8797(7) 0.7767(8) 0.3008(7) 0.123(3) Uani 0.593(15) 1 d D U P B 2
H71C H 0.936468 0.806233 0.298515 0.148 Uiso 0.593(15) 1 calc R U P B 2
H71D H 0.894610 0.736790 0.325077 0.148 Uiso 0.593(15) 1 calc R U P B 2
C72A C 0.7945(7) 0.8182(9) 0.3211(6) 0.114(3) Uani 0.593(15) 1 d D U P B 2
H72C H 0.792336 0.816340 0.361720 0.137 Uiso 0.593(15) 1 calc R U P B 2
H72D H 0.797998 0.867070 0.309444 0.137 Uiso 0.593(15) 1 calc R U P B 2
C66B C 0.3645(18) 0.8414(15) 0.2025(9) 0.111(4) Uani 0.211(2) 1 d D U P C 3
H66E H 0.295483 0.833455 0.201696 0.134 Uiso 0.211(2) 1 calc R U P C 3
H66F H 0.377149 0.885865 0.184105 0.134 Uiso 0.211(2) 1 calc R U P C 3
C61A C 0.5635(14) 0.9304(10) 0.3853(8) 0.122(3) Uani 0.249(2) 1 d D U P A 3
C64A C 0.6449(15) 0.9818(14) 0.3727(10) 0.124(5) Uani 0.249(2) 1 d D U P A 3
H64D H 0.705824 0.958341 0.377916 0.186 Uiso 0.249(2) 1 calc R U P A 3
H64E H 0.642549 1.021435 0.397616 0.186 Uiso 0.249(2) 1 calc R U P A 3
H64F H 0.637247 0.997823 0.334514 0.186 Uiso 0.249(2) 1 calc R U P A 3
C68B C 0.5019(17) 0.7634(13) 0.2153(6) 0.108(4) Uani 0.211(2) 1 d D U P C 3
H68E H 0.508302 0.712632 0.218918 0.129 Uiso 0.211(2) 1 calc R U P C 3
H68F H 0.561034 0.781500 0.200463 0.129 Uiso 0.211(2) 1 calc R U P C 3
C63A C 0.5332(19) 0.9464(13) 0.4450(8) 0.128(5) Uani 0.249(2) 1 d D U P A 3
H63D H 0.496033 0.907744 0.458535 0.192 Uiso 0.249(2) 1 calc R U P A 3
H63E H 0.494879 0.988573 0.444765 0.192 Uiso 0.249(2) 1 calc R U P A 3
H63F H 0.589517 0.952962 0.469083 0.192 Uiso 0.249(2) 1 calc R U P A 3
C62A C 0.4779(15) 0.9443(13) 0.3438(9) 0.123(3) Uani 0.249(2) 1 d D U P A 3
H62D H 0.486822 0.918696 0.309707 0.185 Uiso 0.249(2) 1 calc R U P A 3
H62E H 0.473937 0.993867 0.335715 0.185 Uiso 0.249(2) 1 calc R U P A 3
H62F H 0.419317 0.929168 0.360217 0.185 Uiso 0.249(2) 1 calc R U P A 3
C65B C 0.4068(16) 0.8418(13) 0.2641(8) 0.110(4) Uani 0.211(2) 1 d D U P C 3
H65E H 0.427243 0.889168 0.274220 0.132 Uiso 0.211(2) 1 calc R U P C 3
H65F H 0.357184 0.827691 0.289380 0.132 Uiso 0.211(2) 1 calc R U P C 3
C67B C 0.416(2) 0.7805(15) 0.1734(9) 0.113(4) Uani 0.211(2) 1 d D U P C 3
H67E H 0.438929 0.795095 0.137278 0.135 Uiso 0.211(2) 1 calc R U P C 3
H67F H 0.373948 0.740122 0.168181 0.135 Uiso 0.211(2) 1 calc R U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.128(2) . ?
Ce1 O2 2.166(2) . ?
Ce1 O3 2.142(2) . ?
Ce1 O4 2.241(3) . ?
Ce1 O5 2.473(3) . ?
Ce1 O6 2.571(3) . ?
Si1 O1 1.617(3) . ?
Si1 C12 1.891(4) . ?
Si1 C13 1.875(4) . ?
Si1 C19 1.887(4) . ?
Si2 O2 1.616(3) . ?
Si2 C30 1.891(4) . ?
Si2 C31 1.886(4) . ?
Si2 C37 1.888(4) . ?
Si3 O3 1.610(2) . ?
Si3 C48 1.895(4) . ?
Si3 C49 1.927(6) . ?
Si3 C55 1.900(8) . ?
Si3 C49A 1.908(6) . ?
Si3 C55A 1.886(7) . ?
O4 C61 1.285(7) . ?
O4 C68B 1.458(9) . ?
O4 C65B 1.451(9) . ?
O5 C65 1.447(7) . ?
O5 C68 1.460(8) . ?
O5 C65A 1.427(9) . ?
O5 C68A 1.455(9) . ?
O5 C61A 1.026(18) . ?
O5 C62A 1.86(2) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.533(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.567(9) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.509(8) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
O6 C69 1.419(13) . ?
O6 C72 1.426(13) . ?
O6 C69A 1.409(10) . ?
O6 C72A 1.445(10) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.490(15) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.502(16) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.502(16) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C1 C2 1.387(5) . ?
C1 C6 1.396(4) . ?
C1 C7 1.492(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(5) . ?
C3 C4 1.387(4) . ?
C3 C25 1.500(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 C6 1.389(5) . ?
C5 C43 1.492(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(5) . ?
C7 C12 1.406(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.400(5) . ?
C13 C14 1.376(5) . ?
C13 C18 1.398(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.358(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(5) . ?
C19 C24 1.387(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.358(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.391(5) . ?
C25 C30 1.416(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.358(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.410(5) . ?
C31 C32 1.383(5) . ?
C31 C36 1.381(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.359(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(5) . ?
C37 C42 1.375(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.359(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.362(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.393(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(5) . ?
C43 C48 1.405(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.378(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.368(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.400(5) . ?
C61 C62 1.483(7) . ?
C61 C63 1.537(7) . ?
C61 C64 1.528(7) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C53 C54 1.3900 . ?
C54 H54 0.9300 . ?
C55 C60 1.3900 . ?
C55 C56 1.3900 . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C56 1.3900 . ?
C56 H56 0.9300 . ?
C49A C50A 1.3900 . ?
C49A C54A 1.3900 . ?
C50A H50A 0.9300 . ?
C50A C51A 1.3900 . ?
C51A H51A 0.9300 . ?
C51A C52A 1.3900 . ?
C52A H52A 0.9300 . ?
C52A C53A 1.3900 . ?
C53A H53A 0.9300 . ?
C53A C54A 1.3900 . ?
C54A H54A 0.9300 . ?
C55A C60A 1.3900 . ?
C55A C56A 1.3900 . ?
C60A H60A 0.9300 . ?
C60A C59A 1.3900 . ?
C59A H59A 0.9300 . ?
C59A C58A 1.3900 . ?
C58A H58A 0.9300 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9300 . ?
C57A C56A 1.3900 . ?
C56A H56A 0.9300 . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A C66A 1.544(9) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C67A 1.571(10) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.526(10) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.485(12) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A C71A 1.510(13) . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C71A C72A 1.516(12) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C66B H66E 0.9700 . ?
C66B H66F 0.9700 . ?
C66B C65B 1.559(10) . ?
C66B C67B 1.538(10) . ?
C61A C64A 1.531(10) . ?
C61A C63A 1.530(10) . ?
C61A C62A 1.538(10) . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C68B H68E 0.9700 . ?
C68B H68F 0.9700 . ?
C68B C67B 1.555(10) . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C65B H65E 0.9700 . ?
C65B H65F 0.9700 . ?
C67B H67E 0.9700 . ?
C67B H67F 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O2 98.44(10) . . ?
O1 Ce1 O3 101.25(9) . . ?
O1 Ce1 O4 93.10(10) . . ?
O1 Ce1 O5 91.57(10) . . ?
O1 Ce1 O6 171.15(9) . . ?
O2 Ce1 O4 160.69(10) . . ?
O2 Ce1 O5 83.23(10) . . ?
O2 Ce1 O6 85.58(10) . . ?
O3 Ce1 O2 101.07(9) . . ?
O3 Ce1 O4 91.74(10) . . ?
O3 Ce1 O5 165.62(10) . . ?
O3 Ce1 O6 85.61(10) . . ?
O4 Ce1 O5 81.00(11) . . ?
O4 Ce1 O6 81.01(10) . . ?
O5 Ce1 O6 81.02(10) . . ?
O1 Si1 C12 112.71(15) . . ?
O1 Si1 C13 110.04(16) . . ?
O1 Si1 C19 106.73(15) . . ?
C13 Si1 C12 110.25(17) . . ?
C13 Si1 C19 110.38(17) . . ?
C19 Si1 C12 106.62(17) . . ?
O2 Si2 C30 112.34(14) . . ?
O2 Si2 C31 111.68(16) . . ?
O2 Si2 C37 108.12(15) . . ?
C31 Si2 C30 108.95(17) . . ?
C31 Si2 C37 107.34(17) . . ?
C37 Si2 C30 108.24(16) . . ?
O3 Si3 C48 113.08(15) . . ?
O3 Si3 C49 109.2(4) . . ?
O3 Si3 C55 107.9(5) . . ?
O3 Si3 C49A 108.8(4) . . ?
O3 Si3 C55A 111.7(5) . . ?
C48 Si3 C49 109.3(4) . . ?
C48 Si3 C55 109.2(5) . . ?
C48 Si3 C49A 105.3(4) . . ?
C55 Si3 C49 108.1(7) . . ?
C55A Si3 C48 108.3(5) . . ?
C55A Si3 C49A 109.4(7) . . ?
Si1 O1 Ce1 166.25(16) . . ?
Si2 O2 Ce1 171.51(15) . . ?
Si3 O3 Ce1 171.07(16) . . ?
C61 O4 Ce1 167.5(4) . . ?
C68B O4 Ce1 123.0(8) . . ?
C65B O4 Ce1 129.1(8) . . ?
C65B O4 C68B 106.6(9) . . ?
C65 O5 Ce1 128.5(4) . . ?
C65 O5 C68 107.2(6) . . ?
C68 O5 Ce1 123.7(4) . . ?
C65A O5 Ce1 133.0(6) . . ?
C65A O5 C68A 111.3(8) . . ?
C68A O5 Ce1 114.7(6) . . ?
C61A O5 Ce1 169.3(10) . . ?
C61A O5 C62A 55.8(12) . . ?
C62A O5 Ce1 123.2(7) . . ?
O5 C65 H65A 110.7 . . ?
O5 C65 H65B 110.7 . . ?
O5 C65 C66 105.3(7) . . ?
H65A C65 H65B 108.8 . . ?
C66 C65 H65A 110.7 . . ?
C66 C65 H65B 110.7 . . ?
C65 C66 H66A 110.8 . . ?
C65 C66 H66B 110.8 . . ?
C65 C66 C67 104.6(7) . . ?
H66A C66 H66B 108.9 . . ?
C67 C66 H66A 110.8 . . ?
C67 C66 H66B 110.8 . . ?
C66 C67 H67A 111.0 . . ?
C66 C67 H67B 111.0 . . ?
H67A C67 H67B 109.0 . . ?
C68 C67 C66 103.6(7) . . ?
C68 C67 H67A 111.0 . . ?
C68 C67 H67B 111.0 . . ?
O5 C68 C67 109.4(7) . . ?
O5 C68 H68A 109.8 . . ?
O5 C68 H68B 109.8 . . ?
C67 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
H68A C68 H68B 108.2 . . ?
C69 O6 Ce1 115.2(11) . . ?
C69 O6 C72 109.9(10) . . ?
C72 O6 Ce1 130.6(10) . . ?
C69A O6 Ce1 129.3(7) . . ?
C69A O6 C72A 107.1(8) . . ?
C72A O6 Ce1 122.8(6) . . ?
O6 C69 H69A 110.8 . . ?
O6 C69 H69B 110.8 . . ?
O6 C69 C70 105.0(12) . . ?
H69A C69 H69B 108.8 . . ?
C70 C69 H69A 110.8 . . ?
C70 C69 H69B 110.8 . . ?
C69 C70 H70A 110.4 . . ?
C69 C70 H70B 110.4 . . ?
C69 C70 C71 106.4(13) . . ?
H70A C70 H70B 108.6 . . ?
C71 C70 H70A 110.4 . . ?
C71 C70 H70B 110.4 . . ?
C70 C71 H71A 111.2 . . ?
C70 C71 H71B 111.2 . . ?
C70 C71 C72 102.8(11) . . ?
H71A C71 H71B 109.1 . . ?
C72 C71 H71A 111.2 . . ?
C72 C71 H71B 111.2 . . ?
O6 C72 C71 108.7(11) . . ?
O6 C72 H72A 110.0 . . ?
O6 C72 H72B 110.0 . . ?
C71 C72 H72A 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.3 . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 C7 122.7(3) . . ?
C6 C1 C7 118.8(3) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C25 121.3(3) . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 C25 120.3(3) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 C43 120.6(3) . . ?
C6 C5 C43 121.1(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C1 117.8(3) . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 C1 122.1(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.7(4) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(4) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 Si1 124.6(3) . . ?
C11 C12 Si1 118.3(3) . . ?
C11 C12 C7 116.9(4) . . ?
C14 C13 Si1 121.8(3) . . ?
C14 C13 C18 115.7(4) . . ?
C18 C13 Si1 122.4(3) . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.4(5) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 Si1 122.5(3) . . ?
C20 C19 C24 115.9(4) . . ?
C24 C19 Si1 120.9(3) . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.7(4) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 118.9 . . ?
C23 C24 C19 122.2(4) . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C3 117.8(3) . . ?
C26 C25 C30 119.7(3) . . ?
C30 C25 C3 122.5(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.3(4) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.5(4) . . ?
C30 C29 H29 118.7 . . ?
C25 C30 Si2 124.6(3) . . ?
C29 C30 Si2 118.7(3) . . ?
C29 C30 C25 116.6(3) . . ?
C32 C31 Si2 122.6(3) . . ?
C36 C31 Si2 120.0(3) . . ?
C36 C31 C32 117.1(4) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(5) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.2 . . ?
C35 C36 C31 121.6(5) . . ?
C35 C36 H36 119.2 . . ?
C38 C37 Si2 120.1(3) . . ?
C42 C37 Si2 124.1(3) . . ?
C42 C37 C38 115.5(4) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.3(4) . . ?
C39 C38 H38 118.8 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.1(5) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(5) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 122.2(5) . . ?
C37 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C44 C43 C5 117.9(3) . . ?
C44 C43 C48 120.0(3) . . ?
C48 C43 C5 122.0(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.5(4) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C48 121.8(4) . . ?
C48 C47 H47 119.1 . . ?
C43 C48 Si3 124.4(3) . . ?
C47 C48 Si3 118.4(3) . . ?
C47 C48 C43 117.2(3) . . ?
O4 C61 C62 111.1(6) . . ?
O4 C61 C63 109.6(6) . . ?
O4 C61 C64 109.2(6) . . ?
C62 C61 C63 108.6(6) . . ?
C62 C61 C64 108.4(6) . . ?
C64 C61 C63 109.9(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C50 C49 Si3 121.4(7) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 Si3 118.2(7) . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
C60 C55 Si3 118.6(8) . . ?
C60 C55 C56 120.0 . . ?
C56 C55 Si3 121.2(8) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C50A C49A Si3 116.6(7) . . ?
C50A C49A C54A 120.0 . . ?
C54A C49A Si3 122.9(7) . . ?
C49A C50A H50A 120.0 . . ?
C51A C50A C49A 120.0 . . ?
C51A C50A H50A 120.0 . . ?
C50A C51A H51A 120.0 . . ?
C52A C51A C50A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C51A C52A C53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A C49A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C60A C55A Si3 122.3(8) . . ?
C60A C55A C56A 120.0 . . ?
C56A C55A Si3 117.5(8) . . ?
C55A C60A H60A 120.0 . . ?
C55A C60A C59A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
O5 C65A H65C 110.5 . . ?
O5 C65A H65D 110.5 . . ?
O5 C65A C66A 106.2(8) . . ?
H65C C65A H65D 108.7 . . ?
C66A C65A H65C 110.5 . . ?
C66A C65A H65D 110.5 . . ?
C65A C66A H66C 111.1 . . ?
C65A C66A H66D 111.1 . . ?
C65A C66A C67A 103.5(10) . . ?
H66C C66A H66D 109.0 . . ?
C67A C66A H66C 111.1 . . ?
C67A C66A H66D 111.1 . . ?
C66A C67A H67C 111.6 . . ?
C66A C67A H67D 111.6 . . ?
H67C C67A H67D 109.4 . . ?
C68A C67A C66A 101.1(10) . . ?
C68A C67A H67C 111.6 . . ?
C68A C67A H67D 111.6 . . ?
O5 C68A C67A 104.9(10) . . ?
O5 C68A H68C 110.8 . . ?
O5 C68A H68D 110.8 . . ?
C67A C68A H68C 110.8 . . ?
C67A C68A H68D 110.8 . . ?
H68C C68A H68D 108.8 . . ?
O6 C69A H69C 110.4 . . ?
O6 C69A H69D 110.4 . . ?
O6 C69A C70A 106.7(8) . . ?
H69C C69A H69D 108.6 . . ?
C70A C69A H69C 110.4 . . ?
C70A C69A H69D 110.4 . . ?
C69A C70A H70C 110.3 . . ?
C69A C70A H70D 110.3 . . ?
C69A C70A C71A 107.2(9) . . ?
H70C C70A H70D 108.5 . . ?
C71A C70A H70C 110.3 . . ?
C71A C70A H70D 110.3 . . ?
C70A C71A H71C 111.4 . . ?
C70A C71A H71D 111.4 . . ?
C70A C71A C72A 101.8(9) . . ?
H71C C71A H71D 109.3 . . ?
C72A C71A H71C 111.4 . . ?
C72A C71A H71D 111.4 . . ?
O6 C72A C71A 104.5(8) . . ?
O6 C72A H72C 110.8 . . ?
O6 C72A H72D 110.8 . . ?
C71A C72A H72C 110.8 . . ?
C71A C72A H72D 110.8 . . ?
H72C C72A H72D 108.9 . . ?
H66E C66B H66F 108.8 . . ?
C65B C66B H66E 110.7 . . ?
C65B C66B H66F 110.7 . . ?
C67B C66B H66E 110.7 . . ?
C67B C66B H66F 110.7 . . ?
C67B C66B C65B 105.2(10) . . ?
O5 C61A C64A 117.6(19) . . ?
O5 C61A C63A 121.7(18) . . ?
O5 C61A C62A 90.8(17) . . ?
C64A C61A C63A 106.8(12) . . ?
C64A C61A C62A 108.8(13) . . ?
C63A C61A C62A 109.1(13) . . ?
C61A C64A H64D 109.5 . . ?
C61A C64A H64E 109.5 . . ?
C61A C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
O4 C68B H68E 109.3 . . ?
O4 C68B H68F 109.3 . . ?
O4 C68B C67B 111.7(10) . . ?
H68E C68B H68F 107.9 . . ?
C67B C68B H68E 109.3 . . ?
C67B C68B H68F 109.3 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
O5 C62A H62D 81.3 . . ?
O5 C62A H62E 138.3 . . ?
O5 C62A H62F 103.8 . . ?
C61A C62A O5 33.5(8) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
O4 C65B C66B 110.9(9) . . ?
O4 C65B H65E 109.5 . . ?
O4 C65B H65F 109.5 . . ?
C66B C65B H65E 109.5 . . ?
C66B C65B H65F 109.5 . . ?
H65E C65B H65F 108.0 . . ?
C66B C67B C68B 103.1(10) . . ?
C66B C67B H67E 111.1 . . ?
C66B C67B H67F 111.1 . . ?
C68B C67B H67E 111.1 . . ?
C68B C67B H67F 111.1 . . ?
H67E C67B H67F 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O4 C61 C62 -6(2) . . . . ?
Ce1 O4 C61 C63 114.1(17) . . . . ?
Ce1 O4 C61 C64 -125.4(17) . . . . ?
Ce1 O4 C68B C67B 156.8(18) . . . . ?
Ce1 O4 C65B C66B -165.6(16) . . . . ?
Ce1 O5 C65 C66 156.6(8) . . . . ?
Ce1 O5 C68 C67 -165.4(9) . . . . ?
Ce1 O5 C65A C66A -171.1(11) . . . . ?
Ce1 O5 C68A C67A -164.7(13) . . . . ?
Ce1 O5 C61A C64A 160(6) . . . . ?
Ce1 O5 C61A C63A 25(8) . . . . ?
Ce1 O5 C61A C62A -88(7) . . . . ?
Ce1 O5 C62A C61A 167.2(12) . . . . ?
Ce1 O6 C69 C70 -137.7(14) . . . . ?
Ce1 O6 C72 C71 147.8(14) . . . . ?
Ce1 O6 C69A C70A -143.6(9) . . . . ?
Ce1 O6 C72A C71A 133.9(9) . . . . ?
Si1 C13 C14 C15 174.7(4) . . . . ?
Si1 C13 C18 C17 -176.8(4) . . . . ?
Si1 C19 C20 C21 -169.2(4) . . . . ?
Si1 C19 C24 C23 169.2(4) . . . . ?
Si2 C31 C32 C33 172.9(3) . . . . ?
Si2 C31 C36 C35 -174.2(4) . . . . ?
Si2 C37 C38 C39 -168.9(4) . . . . ?
Si2 C37 C42 C41 169.9(4) . . . . ?
Si3 C49 C50 C51 173.2(9) . . . . ?
Si3 C49 C54 C53 -173.4(9) . . . . ?
Si3 C55 C60 C59 175.1(10) . . . . ?
Si3 C55 C56 C57 -175.0(11) . . . . ?
Si3 C49A C50A C51A 172.3(8) . . . . ?
Si3 C49A C54A C53A -171.8(9) . . . . ?
Si3 C55A C60A C59A 175.4(11) . . . . ?
Si3 C55A C56A C57A -175.6(10) . . . . ?
O1 Si1 C12 C7 -25.6(4) . . . . ?
O1 Si1 C12 C11 150.2(3) . . . . ?
O1 Si1 C13 C14 19.0(4) . . . . ?
O1 Si1 C13 C18 -164.7(3) . . . . ?
O1 Si1 C19 C20 89.6(4) . . . . ?
O1 Si1 C19 C24 -80.6(4) . . . . ?
O2 Si2 C30 C25 -35.4(4) . . . . ?
O2 Si2 C30 C29 140.7(3) . . . . ?
O2 Si2 C31 C32 11.0(4) . . . . ?
O2 Si2 C31 C36 -175.3(3) . . . . ?
O2 Si2 C37 C38 91.4(3) . . . . ?
O2 Si2 C37 C42 -81.9(4) . . . . ?
O3 Si3 C48 C43 -31.9(3) . . . . ?
O3 Si3 C48 C47 145.2(3) . . . . ?
O3 Si3 C55 C60 1.9(7) . . . . ?
O3 Si3 C55 C56 176.9(7) . . . . ?
O3 Si3 C55A C60A 11.8(8) . . . . ?
O3 Si3 C55A C56A -172.6(6) . . . . ?
O4 C68B C67B C66B 16(3) . . . . ?
O5 C65 C66 C67 28.8(17) . . . . ?
O5 C65A C66A C67A -19(3) . . . . ?
C65 O5 C68 C67 22.7(16) . . . . ?
C65 C66 C67 C68 -14.9(19) . . . . ?
C66 C67 C68 O5 -3.9(19) . . . . ?
C68 O5 C65 C66 -31.9(14) . . . . ?
O6 C69 C70 C71 -28(3) . . . . ?
O6 C69A C70A C71A -5(2) . . . . ?
C69 O6 C72 C71 -7(3) . . . . ?
C69 C70 C71 C72 23(3) . . . . ?
C70 C71 C72 O6 -10(3) . . . . ?
C72 O6 C69 C70 21(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C25 -177.9(3) . . . . ?
C1 C7 C8 C9 -170.6(4) . . . . ?
C1 C7 C12 Si1 -13.3(5) . . . . ?
C1 C7 C12 C11 170.9(4) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C2 C1 C7 C8 -57.1(5) . . . . ?
C2 C1 C7 C12 128.1(4) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C2 C3 C25 C26 123.3(4) . . . . ?
C2 C3 C25 C30 -55.7(5) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C3 C4 C5 C43 -177.0(3) . . . . ?
C3 C25 C26 C27 -177.1(4) . . . . ?
C3 C25 C30 Si2 -7.7(5) . . . . ?
C3 C25 C30 C29 176.1(3) . . . . ?
C4 C3 C25 C26 -53.5(5) . . . . ?
C4 C3 C25 C30 127.5(4) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C4 C5 C43 C44 121.8(4) . . . . ?
C4 C5 C43 C48 -54.9(5) . . . . ?
C5 C43 C44 C45 -172.3(3) . . . . ?
C5 C43 C48 Si3 -9.4(5) . . . . ?
C5 C43 C48 C47 173.5(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C6 C1 C7 C8 119.8(4) . . . . ?
C6 C1 C7 C12 -55.1(5) . . . . ?
C6 C5 C43 C44 -54.0(5) . . . . ?
C6 C5 C43 C48 129.3(4) . . . . ?
C7 C1 C2 C3 177.6(3) . . . . ?
C7 C1 C6 C5 -177.7(3) . . . . ?
C7 C8 C9 C10 -1.8(7) . . . . ?
C8 C7 C12 Si1 172.0(3) . . . . ?
C8 C7 C12 C11 -3.9(6) . . . . ?
C8 C9 C10 C11 -1.1(8) . . . . ?
C9 C10 C11 C12 1.6(8) . . . . ?
C10 C11 C12 Si1 -175.2(4) . . . . ?
C10 C11 C12 C7 1.0(7) . . . . ?
C12 Si1 O1 Ce1 163.6(6) . . . . ?
C12 Si1 C13 C14 -105.9(4) . . . . ?
C12 Si1 C13 C18 70.3(4) . . . . ?
C12 Si1 C19 C20 -149.7(3) . . . . ?
C12 Si1 C19 C24 40.1(4) . . . . ?
C12 C7 C8 C9 4.4(6) . . . . ?
C13 Si1 O1 Ce1 40.1(6) . . . . ?
C13 Si1 C12 C7 97.8(3) . . . . ?
C13 Si1 C12 C11 -86.4(4) . . . . ?
C13 Si1 C19 C20 -30.0(4) . . . . ?
C13 Si1 C19 C24 159.9(3) . . . . ?
C13 C14 C15 C16 2.4(8) . . . . ?
C14 C13 C18 C17 -0.4(7) . . . . ?
C14 C15 C16 C17 -0.6(9) . . . . ?
C15 C16 C17 C18 -1.4(10) . . . . ?
C16 C17 C18 C13 2.0(9) . . . . ?
C18 C13 C14 C15 -1.8(7) . . . . ?
C19 Si1 O1 Ce1 -79.7(6) . . . . ?
C19 Si1 C12 C7 -142.4(3) . . . . ?
C19 Si1 C12 C11 33.5(4) . . . . ?
C19 Si1 C13 C14 136.6(3) . . . . ?
C19 Si1 C13 C18 -47.2(4) . . . . ?
C19 C20 C21 C22 0.3(8) . . . . ?
C20 C19 C24 C23 -1.5(7) . . . . ?
C20 C21 C22 C23 -1.9(8) . . . . ?
C21 C22 C23 C24 1.8(9) . . . . ?
C22 C23 C24 C19 0.0(8) . . . . ?
C24 C19 C20 C21 1.4(6) . . . . ?
C25 C3 C4 C5 178.1(3) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C26 C25 C30 Si2 173.3(3) . . . . ?
C26 C25 C30 C29 -2.9(5) . . . . ?
C26 C27 C28 C29 -1.4(7) . . . . ?
C27 C28 C29 C30 0.3(7) . . . . ?
C28 C29 C30 Si2 -174.6(4) . . . . ?
C28 C29 C30 C25 1.8(6) . . . . ?
C30 Si2 C31 C32 -113.7(4) . . . . ?
C30 Si2 C31 C36 60.1(4) . . . . ?
C30 Si2 C37 C38 -146.7(3) . . . . ?
C30 Si2 C37 C42 40.0(4) . . . . ?
C30 C25 C26 C27 2.0(6) . . . . ?
C31 Si2 C30 C25 88.9(3) . . . . ?
C31 Si2 C30 C29 -95.0(3) . . . . ?
C31 Si2 C37 C38 -29.2(4) . . . . ?
C31 Si2 C37 C42 157.5(4) . . . . ?
C31 C32 C33 C34 1.9(7) . . . . ?
C32 C31 C36 C35 -0.1(7) . . . . ?
C32 C33 C34 C35 -1.4(8) . . . . ?
C33 C34 C35 C36 0.2(9) . . . . ?
C34 C35 C36 C31 0.6(8) . . . . ?
C36 C31 C32 C33 -1.1(7) . . . . ?
C37 Si2 C30 C25 -154.7(3) . . . . ?
C37 Si2 C30 C29 21.4(4) . . . . ?
C37 Si2 C31 C32 129.3(4) . . . . ?
C37 Si2 C31 C36 -56.9(4) . . . . ?
C37 C38 C39 C40 -2.3(8) . . . . ?
C38 C37 C42 C41 -3.6(7) . . . . ?
C38 C39 C40 C41 -1.7(8) . . . . ?
C39 C40 C41 C42 2.9(9) . . . . ?
C40 C41 C42 C37 -0.1(8) . . . . ?
C42 C37 C38 C39 4.9(7) . . . . ?
C43 C5 C6 C1 176.8(3) . . . . ?
C43 C44 C45 C46 -1.8(6) . . . . ?
C44 C43 C48 Si3 173.9(3) . . . . ?
C44 C43 C48 C47 -3.2(5) . . . . ?
C44 C45 C46 C47 -2.0(7) . . . . ?
C45 C46 C47 C48 3.2(7) . . . . ?
C46 C47 C48 Si3 -177.9(3) . . . . ?
C46 C47 C48 C43 -0.6(6) . . . . ?
C48 Si3 C55 C60 -121.4(6) . . . . ?
C48 Si3 C55 C56 53.6(9) . . . . ?
C48 Si3 C55A C60A -113.4(7) . . . . ?
C48 Si3 C55A C56A 62.2(8) . . . . ?
C48 C43 C44 C45 4.5(6) . . . . ?
C49 Si3 C48 C43 -153.7(5) . . . . ?
C49 Si3 C48 C47 23.4(6) . . . . ?
C49 Si3 C55 C60 119.8(7) . . . . ?
C49 Si3 C55 C56 -65.1(10) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C55 Si3 C48 C43 88.3(6) . . . . ?
C55 Si3 C48 C47 -94.6(6) . . . . ?
C55 C60 C59 C58 0.0 . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C56 0.0 . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C49A Si3 C48 C43 -150.6(5) . . . . ?
C49A Si3 C48 C47 26.5(5) . . . . ?
C49A Si3 C55A C60A 132.4(7) . . . . ?
C49A Si3 C55A C56A -52.1(9) . . . . ?
C49A C50A C51A C52A 0.0 . . . . ?
C50A C49A C54A C53A 0.0 . . . . ?
C50A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C49A 0.0 . . . . ?
C54A C49A C50A C51A 0.0 . . . . ?
C55A Si3 C48 C43 92.5(6) . . . . ?
C55A Si3 C48 C47 -90.4(6) . . . . ?
C55A C60A C59A C58A 0.0 . . . . ?
C60A C55A C56A C57A 0.0 . . . . ?
C60A C59A C58A C57A 0.0 . . . . ?
C59A C58A C57A C56A 0.0 . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C56A C55A C60A C59A 0.0 . . . . ?
C65A O5 C68A C67A 25(2) . . . . ?
C65A C66A C67A C68A 33(3) . . . . ?
C66A C67A C68A O5 -35(2) . . . . ?
C68A O5 C65A C66A -3(2) . . . . ?
C69A O6 C72A C71A -36.6(16) . . . . ?
C69A C70A C71A C72A -16.0(19) . . . . ?
C70A C71A C72A O6 31.4(16) . . . . ?
C72A O6 C69A C70A 26.1(18) . . . . ?
C64A C61A C62A O5 120(2) . . . . ?
C68B O4 C65B C66B 1(3) . . . . ?
C63A C61A C62A O5 -124.1(19) . . . . ?
C62A O5 C61A C64A -111.8(17) . . . . ?
C62A O5 C61A C63A 113.2(19) . . . . ?
C65B O4 C68B C67B -11(3) . . . . ?
C65B C66B C67B C68B -14(3) . . . . ?
C67B C66B C65B O4 9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2281543'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H69 Lu O6 Si3, 0.7[C4H8O]'
_chemical_formula_sum            'C72 H69 Lu O6 Si3'
_chemical_formula_weight         1289.51
_chemical_melting_point          ?
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'
Lu Lu -0.4720 5.8584 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   23.643(4)
_cell_length_b                   15.923(3)
_cell_length_c                   19.313(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.165(2)
_cell_angle_gamma                90
_cell_volume                     6908(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      19.530
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1050 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.5542.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1799
_diffrn_reflns_av_unetI/netI     0.1604
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.568
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX II 300K'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6262
_reflns_number_total             12164
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART APEX II diffractrometer'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.357
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         12164
_refine_ls_number_restraints     653
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+25.1990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1965
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4-C61A = O4-C61 = O4-C64 = O4-C64A = O5-C65 = O5-C65A = O5-C68 = O5-C68A =
 O6-C72A = O6-C69 = O6-C69A = O6-C72
 1.43 with sigma of 0.01
 C62-C61 = C62A-C61A = C63A-C62A = C63-C62 = C64A-C63A = C64-C63 = C66-C65 =
 C66A-C65A = C67A-C66A = C67-C66 = C68-C67 = C68A-C67A = C72-C71 = C71-C70 =
 C72A-C71A = C71A-C70A = C70A-C69A
 1.54 with sigma of 0.01
 C61A-C63A = C64A-C62A = C61-C63 = C64-C62 = C65-C67 = C68-C66 = C66A-C68A =
 C67A-C65A = C72-C70 = C69-C71 = C72A-C70A = C71A-C69A
 2.515 with sigma of 0.02
 C65A-C68A = C68-C65 = C64-C61 = C61A-C64A = C72-C69 = C72A-C69A
 2.336 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A \\sim C64A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C68A \\sim C67A \\sim C66A \\sim C65A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C69 \\sim C70 \\sim C71 \\sim C69A \\sim C70A \\sim C71A \\sim C72A \\sim C72:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C52) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C60) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C63A, C64A, O4, C62A, C61A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C71A, C70A, C69A, C72A, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C62, C61, O4, C63, C64
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C66, C65, O5, C67, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C66A, C65A, O5, C67A, C68A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C72, C71, C70, O6, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=
 Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=FVAR(1)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=1-FVAR(2)
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=FVAR(2)
 Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C67A)=Sof(H67C)=Sof(H67D)=Sof(C66A)=
 Sof(H66C)=Sof(H66D)=Sof(C65A)=Sof(H65C)=Sof(H65D)=1-FVAR(3)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C69A(H69C,H69D), C70A(H70C,
 H70D), C71A(H71C,H71D), C72A(H72C,H72D), C61A(H61C,H61D), C62A(H62C,H62D),
 C63A(H63C,H63D), C64A(H64C,H64D), C68A(H68C,H68D), C67A(H67C,H67D), C66A(H66C,
 H66D), C65A(H65C,H65D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Lu1 Lu 0.77153(2) -0.45655(3) -0.75060(2) 0.04353(17) Uani 1 1 d . . . . .
Si1 Si 0.70022(15) -0.4268(2) -0.94632(16) 0.0540(9) Uani 1 1 d . . . . .
Si2 Si 0.92293(13) -0.52613(19) -0.73272(15) 0.0454(8) Uani 1 1 d . . . . .
Si3 Si 0.70768(15) -0.6494(2) -0.70342(17) 0.0536(9) Uani 1 1 d . . . . .
O1 O 0.7277(3) -0.4420(4) -0.8607(4) 0.057(2) Uani 1 1 d . . . . .
O2 O 0.8574(3) -0.4937(5) -0.7436(4) 0.054(2) Uani 1 1 d . . . . .
O3 O 0.7391(3) -0.5671(4) -0.7233(4) 0.054(2) Uani 1 1 d . . . . .
O4 O 0.6905(4) -0.3809(5) -0.7294(5) 0.075(2) Uani 1 1 d D . . . .
O5 O 0.8068(4) -0.3119(6) -0.7512(5) 0.084(3) Uani 1 1 d D . . . .
O6 O 0.8074(3) -0.4214(5) -0.6242(3) 0.064(2) Uani 1 1 d D . . . .
C1 C 0.7289(5) -0.6285(7) -0.9255(5) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.7826(5) -0.6020(7) -0.9294(6) 0.051(3) Uani 1 1 d . . . . .
H2 H 0.783505 -0.567791 -0.968073 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8358(5) -0.6239(6) -0.8780(6) 0.046(3) Uani 1 1 d . . . . .
C4 C 0.8335(5) -0.6784(7) -0.8222(5) 0.048(3) Uani 1 1 d . . . . .
H4 H 0.868759 -0.694817 -0.787423 0.058 Uiso 1 1 calc R U . . .
C5 C 0.7803(5) -0.7083(7) -0.8175(5) 0.048(3) Uani 1 1 d . . . . .
C6 C 0.7267(5) -0.6837(6) -0.8685(5) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.690458 -0.702920 -0.865218 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6722(5) -0.6035(7) -0.9828(6) 0.054(3) Uani 1 1 d . . . . .
C8 C 0.6348(6) -0.6662(9) -1.0220(7) 0.073(4) Uani 1 1 d . . . . .
H8 H 0.644799 -0.722131 -1.010493 0.088 Uiso 1 1 calc R U . . .
C9 C 0.5838(6) -0.6482(11) -1.0769(7) 0.083(4) Uani 1 1 d . . . . .
H9 H 0.559876 -0.691435 -1.102683 0.100 Uiso 1 1 calc R U . . .
C10 C 0.5679(7) -0.5656(11) -1.0939(7) 0.095(5) Uani 1 1 d . . . . .
H10 H 0.533632 -0.552337 -1.131702 0.114 Uiso 1 1 calc R U . . .
C11 C 0.6038(6) -0.5031(9) -1.0537(6) 0.072(4) Uani 1 1 d . . . . .
H11 H 0.592544 -0.447522 -1.065210 0.086 Uiso 1 1 calc R U . . .
C12 C 0.6555(5) -0.5184(8) -0.9974(6) 0.058(3) Uani 1 1 d . . . . .
C13 C 0.6495(6) -0.3332(8) -0.9652(6) 0.060(3) Uani 1 1 d . U . . .
C14 C 0.5953(8) -0.3343(11) -0.9514(8) 0.103(5) Uani 1 1 d . U . . .
H14 H 0.582156 -0.384163 -0.936517 0.123 Uiso 1 1 calc R U . . .
C15 C 0.5595(8) -0.2614(13) -0.9593(9) 0.123(6) Uani 1 1 d . U . . .
H15 H 0.523095 -0.263285 -0.950319 0.147 Uiso 1 1 calc R U . . .
C16 C 0.5790(9) -0.1902(13) -0.9798(9) 0.120(6) Uani 1 1 d . U . . .
H16 H 0.555194 -0.142742 -0.984894 0.144 Uiso 1 1 calc R U . . .
C17 C 0.6311(9) -0.1828(11) -0.9935(9) 0.112(6) Uani 1 1 d . U . . .
H17 H 0.643900 -0.131643 -1.006376 0.134 Uiso 1 1 calc R U . . .
C18 C 0.6657(6) -0.2573(9) -0.9872(7) 0.080(4) Uani 1 1 d . U . . .
H18 H 0.701034 -0.254458 -0.998587 0.096 Uiso 1 1 calc R U . . .
C19 C 0.7606(6) -0.4010(7) -0.9881(6) 0.059(3) Uani 1 1 d . . . . .
C20 C 0.7482(7) -0.3907(8) -1.0628(7) 0.073(4) Uani 1 1 d . . . . .
H20 H 0.709261 -0.392533 -1.093841 0.087 Uiso 1 1 calc R U . . .
C21 C 0.7963(10) -0.3773(9) -1.0907(9) 0.105(6) Uani 1 1 d . . . . .
H21 H 0.788941 -0.369754 -1.140520 0.126 Uiso 1 1 calc R U . . .
C22 C 0.8538(9) -0.3754(9) -1.0445(10) 0.090(5) Uani 1 1 d . . . . .
H22 H 0.884980 -0.366654 -1.063433 0.107 Uiso 1 1 calc R U . . .
C23 C 0.8653(7) -0.3857(8) -0.9734(9) 0.081(4) Uani 1 1 d . . . . .
H23 H 0.904467 -0.383628 -0.943016 0.097 Uiso 1 1 calc R U . . .
C24 C 0.8203(7) -0.3995(8) -0.9438(7) 0.070(4) Uani 1 1 d . . . . .
H24 H 0.829425 -0.407969 -0.893829 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8936(5) -0.5919(7) -0.8812(6) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.9052(6) -0.5989(8) -0.9483(7) 0.065(4) Uani 1 1 d . . . . .
H26 H 0.876234 -0.620655 -0.988731 0.078 Uiso 1 1 calc R U . . .
C27 C 0.9599(8) -0.5734(9) -0.9541(8) 0.081(4) Uani 1 1 d . . . . .
H27 H 0.967135 -0.577832 -0.998603 0.097 Uiso 1 1 calc R U . . .
C28 C 1.0026(6) -0.5422(9) -0.8955(8) 0.081(4) Uani 1 1 d . . . . .
H28 H 1.039769 -0.527830 -0.898805 0.097 Uiso 1 1 calc R U . . .
C29 C 0.9901(5) -0.5321(8) -0.8308(7) 0.063(3) Uani 1 1 d . . . . .
H29 H 1.019235 -0.508671 -0.791402 0.076 Uiso 1 1 calc R U . . .
C30 C 0.9362(5) -0.5551(7) -0.8217(6) 0.050(3) Uani 1 1 d . . . . .
C31 C 0.9770(5) -0.4436(7) -0.6858(6) 0.055(3) Uani 1 1 d . . . . .
C32 C 0.9905(6) -0.3724(9) -0.7209(8) 0.082(4) Uani 1 1 d . . . . .
H32 H 0.974251 -0.368885 -0.771247 0.098 Uiso 1 1 calc R U . . .
C33 C 1.0262(8) -0.3079(10) -0.6853(12) 0.117(6) Uani 1 1 d . . . . .
H33 H 1.033222 -0.261823 -0.711047 0.140 Uiso 1 1 calc R U . . .
C34 C 1.0511(8) -0.3122(13) -0.6115(13) 0.140(8) Uani 1 1 d . . . . .
H34 H 1.076399 -0.269898 -0.586417 0.168 Uiso 1 1 calc R U . . .
C35 C 1.0386(8) -0.3784(11) -0.5756(10) 0.123(7) Uani 1 1 d . . . . .
H35 H 1.053491 -0.379644 -0.524980 0.148 Uiso 1 1 calc R U . . .
C36 C 1.0052(6) -0.4428(8) -0.6110(7) 0.084(4) Uani 1 1 d . . . . .
H36 H 1.000778 -0.489350 -0.584051 0.101 Uiso 1 1 calc R U . . .
C37 C 0.9442(5) -0.6203(7) -0.6706(5) 0.048(3) Uani 1 1 d . U . . .
C38 C 1.0008(6) -0.6533(8) -0.6539(6) 0.068(4) Uani 1 1 d . U . . .
H38 H 1.027889 -0.626978 -0.672729 0.081 Uiso 1 1 calc R U . . .
C39 C 1.0190(8) -0.7223(10) -0.6114(8) 0.096(5) Uani 1 1 d . U . . .
H39 H 1.058139 -0.741133 -0.599527 0.115 Uiso 1 1 calc R U . . .
C40 C 0.9789(8) -0.7629(10) -0.5867(8) 0.096(5) Uani 1 1 d . U . . .
H40 H 0.990583 -0.811475 -0.559283 0.116 Uiso 1 1 calc R U . . .
C41 C 0.9218(7) -0.7352(9) -0.6007(7) 0.086(4) Uani 1 1 d . U . . .
H41 H 0.895277 -0.763704 -0.582387 0.103 Uiso 1 1 calc R U . . .
C42 C 0.9040(6) -0.6624(7) -0.6434(6) 0.061(3) Uani 1 1 d . U . . .
H42 H 0.865293 -0.642422 -0.653520 0.073 Uiso 1 1 calc R U . . .
C43 C 0.7789(5) -0.7689(7) -0.7579(6) 0.053(3) Uani 1 1 d . . . . .
C44 C 0.8105(6) -0.8434(7) -0.7528(6) 0.064(3) Uani 1 1 d . . . . .
H44 H 0.832488 -0.852972 -0.784458 0.077 Uiso 1 1 calc R U . . .
C45 C 0.8098(7) -0.9030(9) -0.7017(8) 0.089(5) Uani 1 1 d . . . . .
H45 H 0.831372 -0.952499 -0.698689 0.107 Uiso 1 1 calc R U . . .
C46 C 0.7774(7) -0.8895(9) -0.6553(8) 0.086(5) Uani 1 1 d . . . . .
H46 H 0.776348 -0.930150 -0.621140 0.104 Uiso 1 1 calc R U . . .
C47 C 0.7463(6) -0.8160(9) -0.6591(7) 0.074(4) Uani 1 1 d . . . . .
H47 H 0.724103 -0.808618 -0.627407 0.088 Uiso 1 1 calc R U . . .
C48 C 0.7463(5) -0.7522(7) -0.7079(6) 0.055(3) Uani 1 1 d . . . . .
C49 C 0.7086(6) -0.6390(8) -0.6061(7) 0.068(4) Uani 1 1 d . U . . .
C50 C 0.7582(7) -0.6574(9) -0.5470(8) 0.083(4) Uani 1 1 d . U . . .
H50 H 0.791388 -0.680325 -0.555985 0.100 Uiso 1 1 calc R U . . .
C51 C 0.7606(8) -0.6431(10) -0.4747(9) 0.101(5) Uani 1 1 d . U . . .
H51 H 0.794493 -0.656608 -0.436527 0.121 Uiso 1 1 calc R U . . .
C52 C 0.7130(9) -0.6094(11) -0.4618(9) 0.109(6) Uani 1 1 d . U . . .
H52 H 0.714664 -0.600240 -0.413639 0.131 Uiso 1 1 calc R U . . .
C53 C 0.6627(8) -0.5881(11) -0.5148(9) 0.107(5) Uani 1 1 d . U . . .
H53 H 0.630864 -0.563057 -0.504018 0.129 Uiso 1 1 calc R U . . .
C54 C 0.6603(7) -0.6058(9) -0.5890(8) 0.090(5) Uani 1 1 d . U . . .
H54 H 0.625378 -0.594561 -0.626477 0.108 Uiso 1 1 calc R U . . .
C55 C 0.6284(5) -0.6572(8) -0.7620(6) 0.059(3) Uani 1 1 d . U . . .
C56 C 0.5920(7) -0.7175(10) -0.7464(8) 0.100(5) Uani 1 1 d . U . . .
H56 H 0.606834 -0.752000 -0.705912 0.120 Uiso 1 1 calc R U . . .
C57 C 0.5334(8) -0.7268(12) -0.7909(10) 0.120(6) Uani 1 1 d . U . . .
H57 H 0.508742 -0.765856 -0.778886 0.144 Uiso 1 1 calc R U . . .
C58 C 0.5123(8) -0.6799(12) -0.8510(10) 0.117(6) Uani 1 1 d . U . . .
H58 H 0.473607 -0.688123 -0.881388 0.141 Uiso 1 1 calc R U . . .
C59 C 0.5468(7) -0.6209(10) -0.8677(8) 0.096(5) Uani 1 1 d . U . . .
H59 H 0.531280 -0.586095 -0.907829 0.115 Uiso 1 1 calc R U . . .
C60 C 0.6052(6) -0.6124(8) -0.8247(7) 0.066(3) Uani 1 1 d . U . . .
H60 H 0.629715 -0.574955 -0.838913 0.080 Uiso 1 1 calc R U . . .
C61 C 0.6725(16) -0.409(3) -0.6687(19) 0.134(7) Uani 0.340(16) 1 d D U P A 2
H61A H 0.691264 -0.375498 -0.625593 0.160 Uiso 0.340(16) 1 calc R U P A 2
H61B H 0.682528 -0.467454 -0.657881 0.160 Uiso 0.340(16) 1 calc R U P A 2
C62 C 0.6045(15) -0.396(4) -0.695(3) 0.137(6) Uani 0.340(16) 1 d D U P A 2
H62A H 0.591439 -0.370120 -0.656937 0.165 Uiso 0.340(16) 1 calc R U P A 2
H62B H 0.583999 -0.449020 -0.708411 0.165 Uiso 0.340(16) 1 calc R U P A 2
C63 C 0.5920(13) -0.337(4) -0.762(3) 0.136(6) Uani 0.340(16) 1 d D U P A 2
H63A H 0.569232 -0.365916 -0.806044 0.163 Uiso 0.340(16) 1 calc R U P A 2
H63B H 0.570093 -0.287603 -0.755679 0.163 Uiso 0.340(16) 1 calc R U P A 2
C64 C 0.6542(16) -0.312(2) -0.766(3) 0.136(6) Uani 0.340(16) 1 d D U P A 2
H64A H 0.654140 -0.307689 -0.816071 0.163 Uiso 0.340(16) 1 calc R U P A 2
H64B H 0.667564 -0.259579 -0.741051 0.163 Uiso 0.340(16) 1 calc R U P A 2
C65 C 0.7861(10) -0.2554(12) -0.8122(10) 0.130(6) Uani 0.718(15) 1 d D U P B 1
H65A H 0.744199 -0.242964 -0.821710 0.156 Uiso 0.718(15) 1 calc R U P B 1
H65B H 0.791398 -0.280272 -0.855607 0.156 Uiso 0.718(15) 1 calc R U P B 1
C66 C 0.8234(10) -0.1747(11) -0.7915(13) 0.133(5) Uani 0.718(15) 1 d D U P B 1
H66A H 0.802125 -0.132259 -0.773445 0.160 Uiso 0.718(15) 1 calc R U P B 1
H66B H 0.833100 -0.152303 -0.833086 0.160 Uiso 0.718(15) 1 calc R U P B 1
C67 C 0.8802(8) -0.2024(12) -0.7312(13) 0.126(5) Uani 0.718(15) 1 d D U P B 1
H67A H 0.892761 -0.159750 -0.693659 0.151 Uiso 0.718(15) 1 calc R U P B 1
H67B H 0.912387 -0.213037 -0.751217 0.151 Uiso 0.718(15) 1 calc R U P B 1
C68 C 0.8616(8) -0.2842(12) -0.7004(10) 0.120(6) Uani 0.718(15) 1 d D U P B 1
H68A H 0.892017 -0.326880 -0.694319 0.144 Uiso 0.718(15) 1 calc R U P B 1
H68B H 0.856359 -0.273447 -0.653285 0.144 Uiso 0.718(15) 1 calc R U P B 1
C69 C 0.8606(10) -0.457(2) -0.5766(10) 0.120(7) Uani 0.552(19) 1 d D U P C 1
H69A H 0.894261 -0.443017 -0.592989 0.144 Uiso 0.552(19) 1 calc R U P C 1
H69B H 0.857124 -0.518123 -0.576570 0.144 Uiso 0.552(19) 1 calc R U P C 1
C70 C 0.8699(11) -0.424(3) -0.5025(14) 0.121(6) Uani 0.552(19) 1 d D U P C 1
H70A H 0.901126 -0.382150 -0.490574 0.146 Uiso 0.552(19) 1 calc R U P C 1
H70B H 0.881244 -0.469112 -0.466844 0.146 Uiso 0.552(19) 1 calc R U P C 1
C71 C 0.8096(11) -0.385(3) -0.5025(10) 0.122(6) Uani 0.552(19) 1 d D U P C 1
H71A H 0.790717 -0.418330 -0.474137 0.146 Uiso 0.552(19) 1 calc R U P C 1
H71B H 0.815381 -0.328105 -0.482871 0.146 Uiso 0.552(19) 1 calc R U P C 1
C72 C 0.7722(10) -0.384(2) -0.5833(9) 0.119(6) Uani 0.552(19) 1 d D U P C 1
H72A H 0.735873 -0.415758 -0.590345 0.142 Uiso 0.552(19) 1 calc R U P C 1
H72B H 0.761669 -0.326799 -0.599517 0.142 Uiso 0.552(19) 1 calc R U P C 1
C69A C 0.818(2) -0.3397(9) -0.5912(12) 0.122(7) Uani 0.448(19) 1 d D U P C 2
H69C H 0.782111 -0.305369 -0.608938 0.147 Uiso 0.448(19) 1 calc R U P C 2
H69D H 0.849950 -0.311837 -0.602879 0.147 Uiso 0.448(19) 1 calc R U P C 2
C70A C 0.834(2) -0.3524(17) -0.5085(12) 0.122(6) Uani 0.448(19) 1 d D U P C 2
H70C H 0.802179 -0.330858 -0.490824 0.147 Uiso 0.448(19) 1 calc R U P C 2
H70D H 0.870387 -0.323658 -0.483195 0.147 Uiso 0.448(19) 1 calc R U P C 2
C71A C 0.841(2) -0.4488(18) -0.4963(12) 0.120(6) Uani 0.448(19) 1 d D U P C 2
H71C H 0.878798 -0.462326 -0.461276 0.143 Uiso 0.448(19) 1 calc R U P C 2
H71D H 0.809219 -0.471108 -0.479015 0.143 Uiso 0.448(19) 1 calc R U P C 2
C72A C 0.8359(19) -0.4846(13) -0.5721(11) 0.117(7) Uani 0.448(19) 1 d D U P C 2
H72C H 0.875162 -0.496982 -0.575306 0.141 Uiso 0.448(19) 1 calc R U P C 2
H72D H 0.812557 -0.535824 -0.581117 0.141 Uiso 0.448(19) 1 calc R U P C 2
C61A C 0.6370(8) -0.4244(10) -0.7320(19) 0.136(6) Uani 0.660(16) 1 d D U P A 1
H61C H 0.645054 -0.466164 -0.693585 0.163 Uiso 0.660(16) 1 calc R U P A 1
H61D H 0.620884 -0.452685 -0.778510 0.163 Uiso 0.660(16) 1 calc R U P A 1
C62A C 0.5923(10) -0.3589(13) -0.722(2) 0.138(6) Uani 0.660(16) 1 d D U P A 1
H62C H 0.554576 -0.363491 -0.760432 0.165 Uiso 0.660(16) 1 calc R U P A 1
H62D H 0.585323 -0.366613 -0.675316 0.165 Uiso 0.660(16) 1 calc R U P A 1
C63A C 0.6214(10) -0.2730(11) -0.7247(18) 0.137(6) Uani 0.660(16) 1 d D U P A 1
H63C H 0.629783 -0.244036 -0.678435 0.164 Uiso 0.660(16) 1 calc R U P A 1
H63D H 0.595509 -0.237979 -0.762604 0.164 Uiso 0.660(16) 1 calc R U P A 1
C64A C 0.6800(10) -0.2926(8) -0.7417(19) 0.137(6) Uani 0.660(16) 1 d D U P A 1
H64C H 0.675948 -0.278594 -0.791910 0.164 Uiso 0.660(16) 1 calc R U P A 1
H64D H 0.712706 -0.260495 -0.710013 0.164 Uiso 0.660(16) 1 calc R U P A 1
C68A C 0.8610(11) -0.283(3) -0.761(4) 0.127(5) Uani 0.282(15) 1 d D U P B 2
H68C H 0.877113 -0.325940 -0.785253 0.153 Uiso 0.282(15) 1 calc R U P B 2
H68D H 0.890045 -0.271171 -0.714258 0.153 Uiso 0.282(15) 1 calc R U P B 2
C67A C 0.848(2) -0.202(3) -0.808(3) 0.128(6) Uani 0.282(15) 1 d D U P B 2
H67C H 0.850897 -0.213446 -0.856290 0.154 Uiso 0.282(15) 1 calc R U P B 2
H67D H 0.876142 -0.158447 -0.785402 0.154 Uiso 0.282(15) 1 calc R U P B 2
C66A C 0.784(2) -0.176(2) -0.813(4) 0.132(6) Uani 0.282(15) 1 d D U P B 2
H66C H 0.783590 -0.124733 -0.786002 0.158 Uiso 0.282(15) 1 calc R U P B 2
H66D H 0.759131 -0.168737 -0.862817 0.158 Uiso 0.282(15) 1 calc R U P B 2
C65A C 0.7602(13) -0.250(2) -0.777(4) 0.133(7) Uani 0.282(15) 1 d D U P B 2
H65C H 0.747713 -0.230116 -0.736954 0.159 Uiso 0.282(15) 1 calc R U P B 2
H65D H 0.726142 -0.275998 -0.812745 0.159 Uiso 0.282(15) 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
Lu1 O1 2.068(6) . ?
Lu1 O2 2.077(7) . ?
Lu1 O3 2.053(7) . ?
Lu1 O4 2.403(8) . ?
Lu1 O5 2.452(8) . ?
Lu1 O6 2.387(6) . ?
Si1 O1 1.595(7) . ?
Si1 C12 1.889(12) . ?
Si1 C13 1.877(13) . ?
Si1 C19 1.890(13) . ?
Si2 O2 1.584(8) . ?
Si2 C30 1.898(10) . ?
Si2 C31 1.860(12) . ?
Si2 C37 1.888(11) . ?
Si3 O3 1.612(7) . ?
Si3 C48 1.889(12) . ?
Si3 C49 1.881(13) . ?
Si3 C55 1.868(12) . ?
O4 C61 1.437(10) . ?
O4 C64 1.432(10) . ?
O4 C61A 1.430(9) . ?
O4 C64A 1.434(9) . ?
O5 C65 1.441(9) . ?
O5 C68 1.429(9) . ?
O5 C68A 1.429(10) . ?
O5 C65A 1.441(10) . ?
O6 C69 1.428(9) . ?
O6 C72 1.443(9) . ?
O6 C69A 1.435(10) . ?
O6 C72A 1.434(10) . ?
C1 C2 1.361(14) . ?
C1 C6 1.423(13) . ?
C1 C7 1.503(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(14) . ?
C3 C4 1.398(14) . ?
C3 C25 1.479(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(14) . ?
C5 C6 1.396(14) . ?
C5 C43 1.511(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(15) . ?
C7 C12 1.416(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(15) . ?
C13 C14 1.388(18) . ?
C13 C18 1.374(16) . ?
C14 H14 0.9300 . ?
C14 C15 1.42(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.33(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.34(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.424(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(15) . ?
C19 C24 1.405(17) . ?
C20 H20 0.9300 . ?
C20 C21 1.42(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.37(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.325(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.408(14) . ?
C25 C30 1.399(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.355(18) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(16) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(15) . ?
C31 C32 1.409(16) . ?
C31 C36 1.388(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.36(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.34(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.345(18) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(15) . ?
C37 C42 1.393(15) . ?
C38 H38 0.9300 . ?
C38 C39 1.359(17) . ?
C39 H39 0.9300 . ?
C39 C40 1.351(19) . ?
C40 H40 0.9300 . ?
C40 C41 1.364(19) . ?
C41 H41 0.9300 . ?
C41 C42 1.409(16) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(15) . ?
C43 C48 1.435(16) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(16) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(18) . ?
C46 H46 0.9300 . ?
C46 C47 1.372(17) . ?
C47 H47 0.9300 . ?
C47 C48 1.385(15) . ?
C49 C50 1.387(17) . ?
C49 C54 1.389(18) . ?
C50 H50 0.9300 . ?
C50 C51 1.398(18) . ?
C51 H51 0.9300 . ?
C51 C52 1.34(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.35(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.445(19) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(17) . ?
C55 C60 1.364(15) . ?
C56 H56 0.9300 . ?
C56 C57 1.39(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.34(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.35(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.379(17) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.542(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.552(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.546(10) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.538(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.541(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.553(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.48(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.559(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.534(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.536(10) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A C71A 1.555(10) . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C71A C72A 1.542(10) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.541(10) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.541(10) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.550(10) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?
C68A C67A 1.544(10) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C66A 1.558(10) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C65A 1.547(10) . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Lu1 O2 105.4(3) . . ?
O1 Lu1 O4 87.0(3) . . ?
O1 Lu1 O5 87.3(3) . . ?
O1 Lu1 O6 158.4(3) . . ?
O2 Lu1 O4 161.1(3) . . ?
O2 Lu1 O5 86.6(3) . . ?
O2 Lu1 O6 88.4(3) . . ?
O3 Lu1 O1 104.6(3) . . ?
O3 Lu1 O2 100.1(3) . . ?
O3 Lu1 O4 90.3(3) . . ?
O3 Lu1 O5 164.1(3) . . ?
O3 Lu1 O6 88.9(3) . . ?
O4 Lu1 O5 79.6(3) . . ?
O6 Lu1 O4 75.9(3) . . ?
O6 Lu1 O5 76.8(3) . . ?
O1 Si1 C12 113.9(5) . . ?
O1 Si1 C13 110.5(5) . . ?
O1 Si1 C19 111.0(5) . . ?
C12 Si1 C19 108.6(5) . . ?
C13 Si1 C12 106.9(5) . . ?
C13 Si1 C19 105.4(5) . . ?
O2 Si2 C30 113.0(4) . . ?
O2 Si2 C31 109.2(5) . . ?
O2 Si2 C37 113.6(5) . . ?
C31 Si2 C30 109.3(5) . . ?
C31 Si2 C37 104.2(5) . . ?
C37 Si2 C30 107.2(5) . . ?
O3 Si3 C48 115.4(5) . . ?
O3 Si3 C49 107.6(5) . . ?
O3 Si3 C55 111.1(5) . . ?
C49 Si3 C48 105.5(6) . . ?
C55 Si3 C48 108.9(5) . . ?
C55 Si3 C49 107.9(6) . . ?
Si1 O1 Lu1 174.0(5) . . ?
Si2 O2 Lu1 175.5(5) . . ?
Si3 O3 Lu1 174.6(5) . . ?
C61 O4 Lu1 116.0(14) . . ?
C64 O4 Lu1 133.3(15) . . ?
C64 O4 C61 110.7(14) . . ?
C61A O4 Lu1 119.7(9) . . ?
C61A O4 C64A 111.3(11) . . ?
C64A O4 Lu1 124.7(9) . . ?
C65 O5 Lu1 124.1(8) . . ?
C68 O5 Lu1 121.5(8) . . ?
C68 O5 C65 111.9(10) . . ?
C68A O5 Lu1 129(2) . . ?
C68A O5 C65A 110.7(14) . . ?
C65A O5 Lu1 114.5(18) . . ?
C69 O6 Lu1 121.7(10) . . ?
C69 O6 C72 110.8(11) . . ?
C72 O6 Lu1 125.2(9) . . ?
C69A O6 Lu1 128.6(10) . . ?
C72A O6 Lu1 119.5(10) . . ?
C72A O6 C69A 110.3(12) . . ?
C2 C1 C6 119.6(10) . . ?
C2 C1 C7 120.7(10) . . ?
C6 C1 C7 119.6(10) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 122.5(11) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 117.7(11) . . ?
C2 C3 C25 121.9(10) . . ?
C4 C3 C25 120.3(10) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(10) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 120.3(10) . . ?
C4 C5 C43 120.6(10) . . ?
C6 C5 C43 119.1(10) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 C1 118.3(10) . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C1 118.8(11) . . ?
C8 C7 C12 119.2(11) . . ?
C12 C7 C1 122.0(10) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(13) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(13) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.7(13) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 118.2 . . ?
C10 C11 C12 123.6(13) . . ?
C12 C11 H11 118.2 . . ?
C7 C12 Si1 124.0(8) . . ?
C11 C12 Si1 119.3(10) . . ?
C11 C12 C7 116.7(11) . . ?
C14 C13 Si1 121.7(11) . . ?
C18 C13 Si1 122.4(10) . . ?
C18 C13 C14 115.7(13) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.7(16) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.7 . . ?
C16 C15 C14 118.6(19) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 118.0 . . ?
C15 C16 C17 124(2) . . ?
C17 C16 H16 118.0 . . ?
C16 C17 H17 121.7 . . ?
C16 C17 C18 116.5(18) . . ?
C18 C17 H17 121.7 . . ?
C13 C18 C17 123.4(15) . . ?
C13 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C20 C19 Si1 121.8(11) . . ?
C20 C19 C24 118.5(12) . . ?
C24 C19 Si1 119.5(9) . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(14) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(15) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(16) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.1(15) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.7(13) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C3 117.3(11) . . ?
C30 C25 C3 123.2(10) . . ?
C30 C25 C26 119.5(12) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(13) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(13) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(13) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 118.4 . . ?
C28 C29 C30 123.2(12) . . ?
C30 C29 H29 118.4 . . ?
C25 C30 Si2 124.5(9) . . ?
C29 C30 Si2 117.9(9) . . ?
C29 C30 C25 117.4(10) . . ?
C32 C31 Si2 124.0(10) . . ?
C36 C31 Si2 123.2(9) . . ?
C36 C31 C32 112.7(11) . . ?
C31 C32 H32 118.0 . . ?
C33 C32 C31 124.0(15) . . ?
C33 C32 H32 118.0 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(16) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(16) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(17) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 H36 118.3 . . ?
C35 C36 C31 123.5(14) . . ?
C35 C36 H36 118.3 . . ?
C38 C37 Si2 120.0(9) . . ?
C38 C37 C42 117.0(11) . . ?
C42 C37 Si2 122.9(9) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 C37 123.5(14) . . ?
C39 C38 H38 118.2 . . ?
C38 C39 H39 120.9 . . ?
C40 C39 C38 118.3(16) . . ?
C40 C39 H39 120.9 . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(15) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 H41 120.7 . . ?
C40 C41 C42 118.6(14) . . ?
C42 C41 H41 120.7 . . ?
C37 C42 C41 120.1(12) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C5 117.3(10) . . ?
C44 C43 C48 120.0(10) . . ?
C48 C43 C5 122.6(10) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(13) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.8(14) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(13) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 118.4 . . ?
C46 C47 C48 123.3(13) . . ?
C48 C47 H47 118.4 . . ?
C43 C48 Si3 124.0(8) . . ?
C47 C48 Si3 120.1(10) . . ?
C47 C48 C43 115.8(11) . . ?
C50 C49 Si3 123.1(11) . . ?
C50 C49 C54 115.6(13) . . ?
C54 C49 Si3 121.1(11) . . ?
C49 C50 H50 118.4 . . ?
C49 C50 C51 123.2(15) . . ?
C51 C50 H50 118.4 . . ?
C50 C51 H51 120.8 . . ?
C52 C51 C50 118.5(16) . . ?
C52 C51 H51 120.8 . . ?
C51 C52 H52 118.2 . . ?
C51 C52 C53 123.6(17) . . ?
C53 C52 H52 118.2 . . ?
C52 C53 H53 121.4 . . ?
C52 C53 C54 117.1(17) . . ?
C54 C53 H53 121.4 . . ?
C49 C54 C53 122.0(15) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C56 C55 Si3 119.3(10) . . ?
C60 C55 Si3 123.5(10) . . ?
C60 C55 C56 116.9(12) . . ?
C55 C56 H56 119.8 . . ?
C55 C56 C57 120.4(15) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(18) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.5(18) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(15) . . ?
C60 C59 H59 120.3 . . ?
C55 C60 C59 122.2(14) . . ?
C55 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
O4 C61 H61A 111.0 . . ?
O4 C61 H61B 111.0 . . ?
O4 C61 C62 103.6(16) . . ?
H61A C61 H61B 109.0 . . ?
C62 C61 H61A 111.0 . . ?
C62 C61 H61B 111.0 . . ?
C61 C62 H62A 110.7 . . ?
C61 C62 H62B 110.7 . . ?
C61 C62 C63 105.2(10) . . ?
H62A C62 H62B 108.8 . . ?
C63 C62 H62A 110.7 . . ?
C63 C62 H62B 110.7 . . ?
C62 C63 H63A 110.7 . . ?
C62 C63 H63B 110.7 . . ?
H63A C63 H63B 108.8 . . ?
C64 C63 C62 105.0(10) . . ?
C64 C63 H63A 110.7 . . ?
C64 C63 H63B 110.7 . . ?
O4 C64 C63 102.4(18) . . ?
O4 C64 H64A 111.3 . . ?
O4 C64 H64B 111.3 . . ?
C63 C64 H64A 111.3 . . ?
C63 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
O5 C65 H65A 110.4 . . ?
O5 C65 H65B 110.4 . . ?
O5 C65 C66 106.7(10) . . ?
H65A C65 H65B 108.6 . . ?
C66 C65 H65A 110.4 . . ?
C66 C65 H65B 110.4 . . ?
C65 C66 H66A 110.8 . . ?
C65 C66 H66B 110.8 . . ?
C65 C66 C67 104.6(10) . . ?
H66A C66 H66B 108.9 . . ?
C67 C66 H66A 110.8 . . ?
C67 C66 H66B 110.8 . . ?
C66 C67 H67A 110.9 . . ?
C66 C67 H67B 110.9 . . ?
C66 C67 C68 104.2(10) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.9 . . ?
C68 C67 H67B 110.9 . . ?
O5 C68 C67 107.4(9) . . ?
O5 C68 H68A 110.2 . . ?
O5 C68 H68B 110.2 . . ?
C67 C68 H68A 110.2 . . ?
C67 C68 H68B 110.2 . . ?
H68A C68 H68B 108.5 . . ?
O6 C69 H69A 110.0 . . ?
O6 C69 H69B 110.0 . . ?
O6 C69 C70 108.4(12) . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 H69A 110.0 . . ?
C70 C69 H69B 110.0 . . ?
C69 C70 H70A 110.4 . . ?
C69 C70 H70B 110.4 . . ?
C69 C70 C71 106.5(12) . . ?
H70A C70 H70B 108.6 . . ?
C71 C70 H70A 110.4 . . ?
C71 C70 H70B 110.4 . . ?
C70 C71 H71A 111.0 . . ?
C70 C71 H71B 111.0 . . ?
H71A C71 H71B 109.0 . . ?
C72 C71 C70 103.9(11) . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
O6 C72 C71 107.9(10) . . ?
O6 C72 H72A 110.1 . . ?
O6 C72 H72B 110.1 . . ?
C71 C72 H72A 110.1 . . ?
C71 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
O6 C69A H69C 110.3 . . ?
O6 C69A H69D 110.3 . . ?
O6 C69A C70A 107.2(12) . . ?
H69C C69A H69D 108.5 . . ?
C70A C69A H69C 110.3 . . ?
C70A C69A H69D 110.3 . . ?
C69A C70A H70C 110.7 . . ?
C69A C70A H70D 110.7 . . ?
C69A C70A C71A 105.4(10) . . ?
H70C C70A H70D 108.8 . . ?
C71A C70A H70C 110.7 . . ?
C71A C70A H70D 110.7 . . ?
C70A C71A H71C 110.9 . . ?
C70A C71A H71D 110.9 . . ?
H71C C71A H71D 108.9 . . ?
C72A C71A C70A 104.4(10) . . ?
C72A C71A H71C 110.9 . . ?
C72A C71A H71D 110.9 . . ?
O6 C72A C71A 106.6(13) . . ?
O6 C72A H72C 110.4 . . ?
O6 C72A H72D 110.4 . . ?
C71A C72A H72C 110.4 . . ?
C71A C72A H72D 110.4 . . ?
H72C C72A H72D 108.6 . . ?
O4 C61A H61C 110.2 . . ?
O4 C61A H61D 110.2 . . ?
O4 C61A C62A 107.6(10) . . ?
H61C C61A H61D 108.5 . . ?
C62A C61A H61C 110.2 . . ?
C62A C61A H61D 110.2 . . ?
C61A C62A H62C 110.7 . . ?
C61A C62A H62D 110.7 . . ?
H62C C62A H62D 108.8 . . ?
C63A C62A C61A 105.3(9) . . ?
C63A C62A H62C 110.7 . . ?
C63A C62A H62D 110.7 . . ?
C62A C63A H63C 110.6 . . ?
C62A C63A H63D 110.6 . . ?
C62A C63A C64A 105.5(9) . . ?
H63C C63A H63D 108.8 . . ?
C64A C63A H63C 110.6 . . ?
C64A C63A H63D 110.6 . . ?
O4 C64A C63A 106.5(10) . . ?
O4 C64A H64C 110.4 . . ?
O4 C64A H64D 110.4 . . ?
C63A C64A H64C 110.4 . . ?
C63A C64A H64D 110.4 . . ?
H64C C64A H64D 108.6 . . ?
O5 C68A H68C 109.9 . . ?
O5 C68A H68D 109.9 . . ?
O5 C68A C67A 109.0(14) . . ?
H68C C68A H68D 108.3 . . ?
C67A C68A H68C 109.9 . . ?
C67A C68A H68D 109.9 . . ?
C68A C67A H67C 110.7 . . ?
C68A C67A H67D 110.7 . . ?
C68A C67A C66A 105.3(11) . . ?
H67C C67A H67D 108.8 . . ?
C66A C67A H67C 110.7 . . ?
C66A C67A H67D 110.7 . . ?
C67A C66A H66C 110.9 . . ?
C67A C66A H66D 110.9 . . ?
H66C C66A H66D 108.9 . . ?
C65A C66A C67A 104.5(11) . . ?
C65A C66A H66C 110.9 . . ?
C65A C66A H66D 110.8 . . ?
O5 C65A C66A 109.4(12) . . ?
O5 C65A H65C 109.8 . . ?
O5 C65A H65D 109.8 . . ?
C66A C65A H65C 109.8 . . ?
C66A C65A H65D 109.8 . . ?
H65C C65A H65D 108.2 . . ?

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
Lu1 O4 C61 C62 -145(3) . . . . ?
Lu1 O4 C64 C63 141(2) . . . . ?
Lu1 O4 C61A C62A -176.1(19) . . . . ?
Lu1 O4 C64A C63A 177.0(15) . . . . ?
Lu1 O5 C65 C66 -175.4(15) . . . . ?
Lu1 O5 C68 C67 161.6(13) . . . . ?
Lu1 O5 C68A C67A 141(3) . . . . ?
Lu1 O5 C65A C66A -151(4) . . . . ?
Lu1 O6 C69 C70 -179.0(19) . . . . ?
Lu1 O6 C72 C71 171.4(19) . . . . ?
Lu1 O6 C69A C70A 173(2) . . . . ?
Lu1 O6 C72A C71A -167(2) . . . . ?
Si1 C13 C14 C15 174.1(12) . . . . ?
Si1 C13 C18 C17 -172.2(11) . . . . ?
Si1 C19 C20 C21 -175.6(10) . . . . ?
Si1 C19 C24 C23 176.3(10) . . . . ?
Si2 C31 C32 C33 173.8(13) . . . . ?
Si2 C31 C36 C35 -171.6(14) . . . . ?
Si2 C37 C38 C39 -178.1(11) . . . . ?
Si2 C37 C42 C41 176.4(9) . . . . ?
Si3 C49 C50 C51 174.5(11) . . . . ?
Si3 C49 C54 C53 -172.6(11) . . . . ?
Si3 C55 C56 C57 -177.4(13) . . . . ?
Si3 C55 C60 C59 178.6(11) . . . . ?
O1 Si1 C12 C7 -40.5(12) . . . . ?
O1 Si1 C12 C11 140.9(10) . . . . ?
O1 Si1 C13 C14 -69.1(12) . . . . ?
O1 Si1 C13 C18 104.9(11) . . . . ?
O1 Si1 C19 C20 175.6(9) . . . . ?
O1 Si1 C19 C24 1.4(11) . . . . ?
O2 Si2 C30 C25 -35.6(11) . . . . ?
O2 Si2 C30 C29 138.8(9) . . . . ?
O2 Si2 C31 C32 -78.8(11) . . . . ?
O2 Si2 C31 C36 96.4(11) . . . . ?
O2 Si2 C37 C38 -177.5(8) . . . . ?
O2 Si2 C37 C42 6.5(10) . . . . ?
O3 Si3 C48 C43 -32.3(11) . . . . ?
O3 Si3 C48 C47 145.2(9) . . . . ?
O3 Si3 C49 C50 -80.4(12) . . . . ?
O3 Si3 C49 C54 94.5(12) . . . . ?
O3 Si3 C55 C56 -171.4(11) . . . . ?
O3 Si3 C55 C60 15.8(13) . . . . ?
O4 C61 C62 C63 -16(6) . . . . ?
O4 C61A C62A C63A 8(4) . . . . ?
O5 C65 C66 C67 22(3) . . . . ?
O5 C68A C67A C66A 11(7) . . . . ?
O6 C69 C70 C71 16(4) . . . . ?
O6 C69A C70A C71A 8(5) . . . . ?
C1 C2 C3 C4 2.9(16) . . . . ?
C1 C2 C3 C25 -177.5(10) . . . . ?
C1 C7 C8 C9 -177.2(12) . . . . ?
C1 C7 C12 Si1 -1.7(16) . . . . ?
C1 C7 C12 C11 177.0(11) . . . . ?
C2 C1 C6 C5 0.7(15) . . . . ?
C2 C1 C7 C8 121.3(12) . . . . ?
C2 C1 C7 C12 -59.4(16) . . . . ?
C2 C3 C4 C5 -1.0(15) . . . . ?
C2 C3 C25 C26 -49.6(15) . . . . ?
C2 C3 C25 C30 129.8(11) . . . . ?
C3 C4 C5 C6 -0.9(16) . . . . ?
C3 C4 C5 C43 178.5(10) . . . . ?
C3 C25 C26 C27 -177.2(11) . . . . ?
C3 C25 C30 Si2 -9.1(15) . . . . ?
C3 C25 C30 C29 176.4(10) . . . . ?
C4 C3 C25 C26 130.0(11) . . . . ?
C4 C3 C25 C30 -50.6(15) . . . . ?
C4 C5 C6 C1 1.1(16) . . . . ?
C4 C5 C43 C44 -57.0(14) . . . . ?
C4 C5 C43 C48 123.4(12) . . . . ?
C5 C43 C44 C45 -177.7(12) . . . . ?
C5 C43 C48 Si3 -6.4(16) . . . . ?
C5 C43 C48 C47 176.1(11) . . . . ?
C6 C1 C2 C3 -2.7(16) . . . . ?
C6 C1 C7 C8 -55.6(15) . . . . ?
C6 C1 C7 C12 123.8(12) . . . . ?
C6 C5 C43 C44 122.4(12) . . . . ?
C6 C5 C43 C48 -57.1(15) . . . . ?
C7 C1 C2 C3 -179.6(10) . . . . ?
C7 C1 C6 C5 177.6(10) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C7 C12 Si1 177.6(9) . . . . ?
C8 C7 C12 C11 -3.7(18) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 Si1 -179.5(11) . . . . ?
C10 C11 C12 C7 2(2) . . . . ?
C12 Si1 C13 C14 55.4(12) . . . . ?
C12 Si1 C13 C18 -130.6(10) . . . . ?
C12 Si1 C19 C20 49.7(11) . . . . ?
C12 Si1 C19 C24 -124.5(10) . . . . ?
C12 C7 C8 C9 3.4(19) . . . . ?
C13 Si1 C12 C7 -162.9(10) . . . . ?
C13 Si1 C12 C11 18.5(12) . . . . ?
C13 Si1 C19 C20 -64.7(11) . . . . ?
C13 Si1 C19 C24 121.1(10) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C14 C13 C18 C17 2(2) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C16 C17 C18 C13 -3(2) . . . . ?
C18 C13 C14 C15 0(2) . . . . ?
C19 Si1 C12 C7 83.8(11) . . . . ?
C19 Si1 C12 C11 -94.9(11) . . . . ?
C19 Si1 C13 C14 170.8(11) . . . . ?
C19 Si1 C13 C18 -15.1(12) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C19 C24 C23 1.9(19) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C19 -2(2) . . . . ?
C24 C19 C20 C21 -1.3(18) . . . . ?
C25 C3 C4 C5 179.4(10) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C25 C30 Si2 170.3(8) . . . . ?
C26 C25 C30 C29 -4.2(16) . . . . ?
C26 C27 C28 C29 -3(2) . . . . ?
C27 C28 C29 C30 2(2) . . . . ?
C28 C29 C30 Si2 -173.4(10) . . . . ?
C28 C29 C30 C25 1.4(18) . . . . ?
C30 Si2 C31 C32 45.2(12) . . . . ?
C30 Si2 C31 C36 -139.5(11) . . . . ?
C30 Si2 C37 C38 57.1(10) . . . . ?
C30 Si2 C37 C42 -119.0(9) . . . . ?
C30 C25 C26 C27 3.4(17) . . . . ?
C31 Si2 C30 C25 -157.5(9) . . . . ?
C31 Si2 C30 C29 17.0(10) . . . . ?
C31 Si2 C37 C38 -58.7(10) . . . . ?
C31 Si2 C37 C42 125.2(9) . . . . ?
C31 C32 C33 C34 1(3) . . . . ?
C32 C31 C36 C35 4(2) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 4(3) . . . . ?
C34 C35 C36 C31 -6(3) . . . . ?
C36 C31 C32 C33 -2(2) . . . . ?
C37 Si2 C30 C25 90.2(10) . . . . ?
C37 Si2 C30 C29 -95.3(10) . . . . ?
C37 Si2 C31 C32 159.5(11) . . . . ?
C37 Si2 C31 C36 -25.3(12) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C38 C37 C42 C41 0.2(16) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C37 0(2) . . . . ?
C42 C37 C38 C39 -1.8(18) . . . . ?
C43 C5 C6 C1 -178.3(9) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C44 C43 C48 Si3 174.1(9) . . . . ?
C44 C43 C48 C47 -3.5(17) . . . . ?
C44 C45 C46 C47 -1(2) . . . . ?
C45 C46 C47 C48 -1(2) . . . . ?
C46 C47 C48 Si3 -174.6(11) . . . . ?
C46 C47 C48 C43 3.0(19) . . . . ?
C48 Si3 C49 C50 43.3(12) . . . . ?
C48 Si3 C49 C54 -141.8(11) . . . . ?
C48 Si3 C55 C56 60.4(12) . . . . ?
C48 Si3 C55 C60 -112.3(11) . . . . ?
C48 C43 C44 C45 1.9(19) . . . . ?
C49 Si3 C48 C43 -150.9(10) . . . . ?
C49 Si3 C48 C47 26.5(11) . . . . ?
C49 Si3 C55 C56 -53.6(13) . . . . ?
C49 Si3 C55 C60 133.7(11) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C49 C54 C53 3(2) . . . . ?
C50 C51 C52 C53 0(3) . . . . ?
C51 C52 C53 C54 2(3) . . . . ?
C52 C53 C54 C49 -3(2) . . . . ?
C54 C49 C50 C51 -1(2) . . . . ?
C55 Si3 C48 C43 93.5(10) . . . . ?
C55 Si3 C48 C47 -89.1(11) . . . . ?
C55 Si3 C49 C50 159.5(11) . . . . ?
C55 Si3 C49 C54 -25.5(13) . . . . ?
C55 C56 C57 C58 3(3) . . . . ?
C56 C55 C60 C59 6(2) . . . . ?
C56 C57 C58 C59 -3(3) . . . . ?
C57 C58 C59 C60 4(3) . . . . ?
C58 C59 C60 C55 -6(2) . . . . ?
C60 C55 C56 C57 -4(2) . . . . ?
C61 O4 C64 C63 -38(5) . . . . ?
C61 C62 C63 C64 -5(6) . . . . ?
C62 C63 C64 O4 25(5) . . . . ?
C64 O4 C61 C62 34(5) . . . . ?
C65 O5 C68 C67 -2(3) . . . . ?
C65 C66 C67 C68 -22(3) . . . . ?
C66 C67 C68 O5 15(3) . . . . ?
C68 O5 C65 C66 -13(3) . . . . ?
C69 O6 C72 C71 9(3) . . . . ?
C69 C70 C71 C72 -10(4) . . . . ?
C70 C71 C72 O6 1(4) . . . . ?
C72 O6 C69 C70 -16(3) . . . . ?
C69A O6 C72A C71A 26(4) . . . . ?
C69A C70A C71A C72A 7(5) . . . . ?
C70A C71A C72A O6 -20(4) . . . . ?
C72A O6 C69A C70A -21(4) . . . . ?
C61A O4 C64A C63A 21(3) . . . . ?
C61A C62A C63A C64A 4(4) . . . . ?
C62A C63A C64A O4 -14(3) . . . . ?
C64A O4 C61A C62A -18(3) . . . . ?
C68A O5 C65A C66A 4(7) . . . . ?
C68A C67A C66A C65A -8(7) . . . . ?
C67A C66A C65A O5 3(7) . . . . ?
C65A O5 C68A C67A -9(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 108 electrons were 
found in a volume of 1104Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.7[C4H8O] per Asymmetric Unit 
which account for 112 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 552.1 53.8 '1.4 C4H8O'
2 0.500 0.500 0.500 552.1 53.8 '1.4 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT973_5                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Lu1       2.01 eA-3
RESPONSE: Lu is a heavy atom and this alert is often found for
 molecules of such type.
;
_vrf_PLAT342_5                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02095 Ang.
RESPONSE: Due to poor quality of the crystal.
;
# end Validation Reply Form
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2281541'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H69 O6 Si3 Tb'
_chemical_formula_sum            'C72 H69 O6 Si3 Tb'
_chemical_formula_weight         1273.46
_chemical_melting_point          ?
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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.9197(4)
_cell_length_b                   18.7147(5)
_cell_length_c                   23.9418(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.9920(10)
_cell_angle_gamma                90
_cell_volume                     6233.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      2.763
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0533 after correction.
The Ratio of minimum to maximum transmission is 0.6206.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            206150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.623
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture 300K'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10786
_reflns_number_total             14275
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         14275
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+6.1598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O5-C68A = O5-C68 = O5-C65 = O5-C65A = O6-C69 = O6-C69A = O6-C72A = O6-C72 =
 O4-C64A = O4-C64 = O4-C61 = O4-C61A
 1.43 with sigma of 0.01
 C70-C69 = C70A-C69A = C71-C70 = C71A-C70A = C72A-C71A = C72-C71 = C68-C67 =
 C68A-C67A = C67A-C66A = C67-C66 = C66A-C65A = C66-C65 = C64A-C63A = C64-C63 =
 C63-C62 = C63A-C62A = C62A-C61A = C62-C61
 1.54 with sigma of 0.01
 C68-C66 = C65-C67 = C65A-C67A = C66A-C68A = C69A-C71A = C72A-C70A = C69-C71 =
 C72-C70 = C64A-C62A = C61A-C63A = C64-C62 = C63-C61
 2.515 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C65A \\sim C66A \\sim C67A \\sim C68A
\\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C61A \\sim C62A \\sim C63A \\sim
C64A \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C69A \\sim C70A \\sim C71A
\\sim C72A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
4. Rigid body (RIGU) restrains
 O5, C65, C66, C68, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C63A, C62A, C61A, C64A, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C71, C72, O6, C70, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C64, C63, C62, O4, C61
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C66A, C65A, O5, C67A, C68A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C71A, C72A, O6, C70A, C69A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(1)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(1)
 Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C71A)=
 Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(2)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=FVAR(2)
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=
 Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=1-FVAR(3)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C61A(H61C,H61D), C62A(H62C,
 H62D), C63A(H63C,H63D), C64A(H64C,H64D), C69A(H69C,H69D), C70A(H70C,H70D),
 C71A(H71C,H71D), C72A(H72C,H72D), C65A(H65C,H65D), C66A(H66C,H66D), C67A(H67C,
 H67D), C68A(H68C,H68D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Tb1 Tb 0.57309(2) 0.24778(2) 0.35535(2) 0.03354(4) Uani 1 1 d . . . . .
Si1 Si 0.32440(6) 0.25978(4) 0.40662(3) 0.04046(18) Uani 1 1 d . . . . .
Si2 Si 0.60735(6) 0.42259(4) 0.28478(3) 0.03986(17) Uani 1 1 d . . . . .
Si3 Si 0.72878(6) 0.25492(4) 0.48476(3) 0.03833(16) Uani 1 1 d . . . . .
O1 O 0.43426(14) 0.25080(11) 0.39069(8) 0.0427(4) Uani 1 1 d . . . . .
O2 O 0.57968(15) 0.34712(11) 0.31103(8) 0.0425(5) Uani 1 1 d . . . . .
O3 O 0.66720(14) 0.25631(10) 0.42729(8) 0.0419(4) Uani 1 1 d . . . . .
O4 O 0.57858(18) 0.11621(12) 0.37405(10) 0.0585(6) Uani 1 1 d D . . . .
O5 O 0.49511(18) 0.19286(14) 0.26924(10) 0.0650(7) Uani 1 1 d D . . . .
O6 O 0.71610(17) 0.21049(14) 0.30008(10) 0.0598(6) Uani 1 1 d D . . . .
C1 C 0.4547(2) 0.37858(14) 0.47804(11) 0.0362(6) Uani 1 1 d . . . . .
C2 C 0.4330(2) 0.41937(15) 0.43096(12) 0.0389(6) Uani 1 1 d . . . . .
H2 H 0.369596 0.421977 0.417460 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5038(2) 0.45646(14) 0.40349(11) 0.0361(6) Uani 1 1 d . . . . .
C4 C 0.5986(2) 0.45268(14) 0.42450(11) 0.0363(6) Uani 1 1 d . . . . .
H4 H 0.646460 0.477748 0.406718 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6225(2) 0.41196(14) 0.47165(11) 0.0363(6) Uani 1 1 d . . . . .
C6 C 0.5497(2) 0.37589(14) 0.49843(11) 0.0378(6) Uani 1 1 d . . . . .
H6 H 0.564691 0.349531 0.530495 0.045 Uiso 1 1 calc R U . . .
C7 C 0.3751(2) 0.34302(15) 0.50755(12) 0.0407(6) Uani 1 1 d . . . . .
C8 C 0.3627(3) 0.36012(17) 0.56345(13) 0.0535(8) Uani 1 1 d . . . . .
H8 H 0.409219 0.387262 0.582523 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2831(3) 0.3377(2) 0.59098(16) 0.0722(12) Uani 1 1 d . . . . .
H9 H 0.275805 0.349949 0.628231 0.087 Uiso 1 1 calc R U . . .
C10 C 0.2144(3) 0.2970(2) 0.56332(18) 0.0815(14) Uani 1 1 d . . . . .
H10 H 0.158931 0.283593 0.581204 0.098 Uiso 1 1 calc R U . . .
C11 C 0.2280(3) 0.2762(2) 0.50894(17) 0.0665(11) Uani 1 1 d . . . . .
H11 H 0.182387 0.246944 0.491236 0.080 Uiso 1 1 calc R U . . .
C12 C 0.3087(2) 0.29781(17) 0.47923(13) 0.0459(7) Uani 1 1 d . . . . .
C13 C 0.2696(2) 0.16718(17) 0.40732(14) 0.0456(7) Uani 1 1 d . . . . .
C14 C 0.2885(3) 0.1215(2) 0.45233(17) 0.0644(10) Uani 1 1 d . . . . .
H14 H 0.316998 0.139811 0.484988 0.077 Uiso 1 1 calc R U . . .
C15 C 0.2660(3) 0.0496(2) 0.4497(2) 0.0832(13) Uani 1 1 d . . . . .
H15 H 0.280175 0.020288 0.480237 0.100 Uiso 1 1 calc R U . . .
C16 C 0.2232(3) 0.0215(2) 0.4026(2) 0.0815(13) Uani 1 1 d . . . . .
H16 H 0.208762 -0.026951 0.400721 0.098 Uiso 1 1 calc R U . . .
C17 C 0.2020(3) 0.0647(2) 0.3585(2) 0.0744(12) Uani 1 1 d . . . . .
H17 H 0.172049 0.045872 0.326487 0.089 Uiso 1 1 calc R U . . .
C18 C 0.2245(2) 0.13700(19) 0.36077(16) 0.0570(9) Uani 1 1 d . . . . .
H18 H 0.208911 0.165781 0.330122 0.068 Uiso 1 1 calc R U . . .
C19 C 0.2572(2) 0.31621(17) 0.35343(14) 0.0481(7) Uani 1 1 d . . . . .
C20 C 0.1567(3) 0.3213(2) 0.3506(2) 0.0766(12) Uani 1 1 d . . . . .
H20 H 0.120842 0.293325 0.374322 0.092 Uiso 1 1 calc R U . . .
C21 C 0.1091(3) 0.3674(3) 0.3132(3) 0.0980(16) Uani 1 1 d . . . . .
H21 H 0.042303 0.369423 0.311953 0.118 Uiso 1 1 calc R U . . .
C22 C 0.1601(4) 0.4092(3) 0.2787(2) 0.0874(14) Uani 1 1 d . . . . .
H22 H 0.128169 0.440267 0.254072 0.105 Uiso 1 1 calc R U . . .
C23 C 0.2587(3) 0.4059(2) 0.27999(18) 0.0763(12) Uani 1 1 d . . . . .
H23 H 0.293693 0.434907 0.256584 0.092 Uiso 1 1 calc R U . . .
C24 C 0.3058(3) 0.3588(2) 0.31658(15) 0.0590(9) Uani 1 1 d . . . . .
H24 H 0.372458 0.355847 0.316255 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4788(2) 0.50371(15) 0.35509(12) 0.0382(6) Uani 1 1 d . . . . .
C26 C 0.4110(2) 0.55746(17) 0.36306(14) 0.0479(7) Uani 1 1 d . . . . .
H26 H 0.378028 0.558431 0.396181 0.058 Uiso 1 1 calc R U . . .
C27 C 0.3917(3) 0.60885(19) 0.32338(16) 0.0584(9) Uani 1 1 d . . . . .
H27 H 0.347999 0.645166 0.330096 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4378(3) 0.60603(19) 0.27352(16) 0.0616(9) Uani 1 1 d . . . . .
H28 H 0.426518 0.641161 0.246617 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5011(3) 0.55088(18) 0.26347(14) 0.0545(8) Uani 1 1 d . . . . .
H29 H 0.529829 0.548713 0.229019 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5233(2) 0.49815(15) 0.30341(12) 0.0406(6) Uani 1 1 d . . . . .
C31 C 0.6016(3) 0.41474(17) 0.20580(13) 0.0495(7) Uani 1 1 d . . . . .
C32 C 0.5137(3) 0.4085(2) 0.17655(16) 0.0675(10) Uani 1 1 d . . . . .
H32 H 0.457169 0.414996 0.195525 0.081 Uiso 1 1 calc R U . . .
C33 C 0.5081(4) 0.3928(2) 0.12005(18) 0.0843(14) Uani 1 1 d . . . . .
H33 H 0.448360 0.389122 0.101692 0.101 Uiso 1 1 calc R U . . .
C34 C 0.5899(5) 0.3827(3) 0.09101(18) 0.0921(16) Uani 1 1 d . . . . .
H34 H 0.586026 0.371694 0.053116 0.110 Uiso 1 1 calc R U . . .
C35 C 0.6770(4) 0.3890(3) 0.11824(18) 0.0902(15) Uani 1 1 d . . . . .
H35 H 0.732908 0.382270 0.098725 0.108 Uiso 1 1 calc R U . . .
C36 C 0.6833(3) 0.4054(2) 0.17507(15) 0.0658(10) Uani 1 1 d . . . . .
H36 H 0.743514 0.410106 0.192728 0.079 Uiso 1 1 calc R U . . .
C37 C 0.7332(2) 0.44949(17) 0.30720(13) 0.0447(7) Uani 1 1 d . . . . .
C38 C 0.7744(3) 0.5118(2) 0.28886(17) 0.0657(10) Uani 1 1 d . . . . .
H38 H 0.740239 0.540278 0.263274 0.079 Uiso 1 1 calc R U . . .
C39 C 0.8653(3) 0.5333(2) 0.3074(2) 0.0834(13) Uani 1 1 d . . . . .
H39 H 0.892508 0.574557 0.293206 0.100 Uiso 1 1 calc R U . . .
C40 C 0.9150(3) 0.4934(3) 0.3470(2) 0.0829(13) Uani 1 1 d . . . . .
H40 H 0.975284 0.508177 0.360303 0.099 Uiso 1 1 calc R U . . .
C41 C 0.8755(3) 0.4318(3) 0.36671(18) 0.0754(12) Uani 1 1 d . . . . .
H41 H 0.909022 0.404743 0.393507 0.090 Uiso 1 1 calc R U . . .
C42 C 0.7863(2) 0.4100(2) 0.34691(15) 0.0565(8) Uani 1 1 d . . . . .
H42 H 0.760652 0.367696 0.360364 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7239(2) 0.41101(15) 0.49464(12) 0.0404(6) Uani 1 1 d . . . . .
C44 C 0.7685(2) 0.47650(17) 0.50604(14) 0.0520(8) Uani 1 1 d . . . . .
H44 H 0.735465 0.518630 0.497911 0.062 Uiso 1 1 calc R U . . .
C45 C 0.8606(3) 0.4799(2) 0.52911(18) 0.0693(11) Uani 1 1 d . . . . .
H45 H 0.889354 0.524007 0.536250 0.083 Uiso 1 1 calc R U . . .
C46 C 0.9096(3) 0.4178(2) 0.54149(18) 0.0729(11) Uani 1 1 d . . . . .
H46 H 0.971274 0.419763 0.557644 0.088 Uiso 1 1 calc R U . . .
C47 C 0.8676(3) 0.3530(2) 0.53004(15) 0.0586(9) Uani 1 1 d . . . . .
H47 H 0.901770 0.311565 0.538833 0.070 Uiso 1 1 calc R U . . .
C48 C 0.7748(2) 0.34684(16) 0.50549(12) 0.0428(7) Uani 1 1 d . . . . .
C49 C 0.8359(2) 0.19366(17) 0.47585(13) 0.0453(7) Uani 1 1 d . . . . .
C50 C 0.9213(3) 0.2143(2) 0.45189(16) 0.0616(9) Uani 1 1 d . . . . .
H50 H 0.932898 0.262671 0.446102 0.074 Uiso 1 1 calc R U . . .
C51 C 0.9892(3) 0.1652(3) 0.43653(19) 0.0744(12) Uani 1 1 d . . . . .
H51 H 1.045683 0.180668 0.420762 0.089 Uiso 1 1 calc R U . . .
C52 C 0.9740(3) 0.0938(3) 0.4443(2) 0.0780(12) Uani 1 1 d . . . . .
H52 H 1.018947 0.060638 0.432858 0.094 Uiso 1 1 calc R U . . .
C53 C 0.8924(3) 0.0717(2) 0.46907(19) 0.0747(11) Uani 1 1 d . . . . .
H53 H 0.882409 0.023249 0.475427 0.090 Uiso 1 1 calc R U . . .
C54 C 0.8250(3) 0.12085(18) 0.48464(16) 0.0569(8) Uani 1 1 d . . . . .
H54 H 0.770029 0.104714 0.501692 0.068 Uiso 1 1 calc R U . . .
C55 C 0.6595(2) 0.21756(16) 0.54426(13) 0.0475(7) Uani 1 1 d . . . . .
C56 C 0.7057(3) 0.2039(2) 0.59561(15) 0.0671(10) Uani 1 1 d . . . . .
H56 H 0.772124 0.209213 0.599022 0.081 Uiso 1 1 calc R U . . .
C57 C 0.6558(4) 0.1827(3) 0.64166(18) 0.0898(15) Uani 1 1 d . . . . .
H57 H 0.688504 0.173597 0.675457 0.108 Uiso 1 1 calc R U . . .
C58 C 0.5587(5) 0.1753(3) 0.6373(2) 0.0930(16) Uani 1 1 d . . . . .
H58 H 0.524850 0.161906 0.668425 0.112 Uiso 1 1 calc R U . . .
C59 C 0.5102(3) 0.1874(2) 0.5875(2) 0.0798(13) Uani 1 1 d . . . . .
H59 H 0.443779 0.181943 0.584810 0.096 Uiso 1 1 calc R U . . .
C60 C 0.5606(3) 0.20800(18) 0.54096(16) 0.0598(9) Uani 1 1 d . . . . .
H60 H 0.527447 0.215461 0.507072 0.072 Uiso 1 1 calc R U . . .
C61 C 0.6281(6) 0.0592(3) 0.3476(4) 0.088(3) Uani 0.692(11) 1 d D U P A 1
H61A H 0.693179 0.054823 0.363114 0.105 Uiso 0.692(11) 1 calc R U P A 1
H61B H 0.630978 0.067625 0.307708 0.105 Uiso 0.692(11) 1 calc R U P A 1
C62 C 0.5708(7) -0.0074(3) 0.3591(4) 0.091(2) Uani 0.692(11) 1 d D U P A 1
H62A H 0.611013 -0.049684 0.359163 0.110 Uiso 0.692(11) 1 calc R U P A 1
H62B H 0.518121 -0.013361 0.331854 0.110 Uiso 0.692(11) 1 calc R U P A 1
C63 C 0.5330(8) 0.0086(4) 0.4188(3) 0.094(2) Uani 0.692(11) 1 d D U P A 1
H63A H 0.466355 -0.005800 0.421432 0.113 Uiso 0.692(11) 1 calc R U P A 1
H63B H 0.571260 -0.016253 0.447342 0.113 Uiso 0.692(11) 1 calc R U P A 1
C64 C 0.5431(7) 0.0867(3) 0.4250(3) 0.076(2) Uani 0.692(11) 1 d D U P A 1
H64A H 0.481266 0.107679 0.432758 0.091 Uiso 0.692(11) 1 calc R U P A 1
H64B H 0.587415 0.097475 0.455974 0.091 Uiso 0.692(11) 1 calc R U P A 1
C65 C 0.4354(7) 0.1289(5) 0.2717(4) 0.089(3) Uani 0.628(9) 1 d D U P B 1
H65A H 0.395218 0.130965 0.303920 0.107 Uiso 0.628(9) 1 calc R U P B 1
H65B H 0.475543 0.086658 0.274793 0.107 Uiso 0.628(9) 1 calc R U P B 1
C66 C 0.3739(7) 0.1261(5) 0.2186(4) 0.103(2) Uani 0.628(9) 1 d D U P B 1
H66A H 0.308521 0.112041 0.226207 0.124 Uiso 0.628(9) 1 calc R U P B 1
H66B H 0.400107 0.093037 0.191943 0.124 Uiso 0.628(9) 1 calc R U P B 1
C67 C 0.3776(9) 0.2040(5) 0.1968(5) 0.120(3) Uani 0.628(9) 1 d D U P B 1
H67A H 0.377610 0.204765 0.156333 0.144 Uiso 0.628(9) 1 calc R U P B 1
H67B H 0.322656 0.230957 0.209078 0.144 Uiso 0.628(9) 1 calc R U P B 1
C68 C 0.4675(8) 0.2340(6) 0.2207(4) 0.105(3) Uani 0.628(9) 1 d D U P B 1
H68A H 0.517481 0.231837 0.193516 0.126 Uiso 0.628(9) 1 calc R U P B 1
H68B H 0.458119 0.283593 0.230968 0.126 Uiso 0.628(9) 1 calc R U P B 1
C69 C 0.7117(13) 0.228(2) 0.2412(5) 0.085(3) Uani 0.313(15) 1 d D U P C 1
H69A H 0.676757 0.272419 0.234660 0.102 Uiso 0.313(15) 1 calc R U P C 1
H69B H 0.680925 0.190381 0.219507 0.102 Uiso 0.313(15) 1 calc R U P C 1
C70 C 0.8175(13) 0.2364(13) 0.2264(7) 0.094(3) Uani 0.313(15) 1 d D U P C 1
H70A H 0.835648 0.198730 0.200945 0.113 Uiso 0.313(15) 1 calc R U P C 1
H70B H 0.827682 0.282097 0.208444 0.113 Uiso 0.313(15) 1 calc R U P C 1
C71 C 0.8771(10) 0.2315(13) 0.2806(9) 0.084(3) Uani 0.313(15) 1 d D U P C 1
H71A H 0.901087 0.278363 0.291467 0.101 Uiso 0.313(15) 1 calc R U P C 1
H71B H 0.931500 0.199877 0.276174 0.101 Uiso 0.313(15) 1 calc R U P C 1
C72 C 0.8107(8) 0.2021(14) 0.3251(8) 0.078(3) Uani 0.313(15) 1 d D U P C 1
H72A H 0.824520 0.152246 0.332894 0.093 Uiso 0.313(15) 1 calc R U P C 1
H72B H 0.817500 0.229204 0.359517 0.093 Uiso 0.313(15) 1 calc R U P C 1
C61A C 0.6500(11) 0.0633(7) 0.3664(11) 0.087(3) Uani 0.308(11) 1 d D U P A 2
H61C H 0.709418 0.076281 0.386239 0.105 Uiso 0.308(11) 1 calc R U P A 2
H61D H 0.662595 0.057657 0.327097 0.105 Uiso 0.308(11) 1 calc R U P A 2
C62A C 0.6086(11) -0.0059(8) 0.3904(11) 0.093(3) Uani 0.308(11) 1 d D U P A 2
H62C H 0.638123 -0.016948 0.426664 0.112 Uiso 0.308(11) 1 calc R U P A 2
H62D H 0.617970 -0.045936 0.365380 0.112 Uiso 0.308(11) 1 calc R U P A 2
C63A C 0.4994(10) 0.0117(8) 0.3952(10) 0.088(3) Uani 0.308(11) 1 d D U P A 2
H63C H 0.463889 0.002013 0.360490 0.106 Uiso 0.308(11) 1 calc R U P A 2
H63D H 0.471220 -0.015157 0.425182 0.106 Uiso 0.308(11) 1 calc R U P A 2
C64A C 0.5017(13) 0.0913(8) 0.4081(9) 0.089(3) Uani 0.308(11) 1 d D U P A 2
H64C H 0.441123 0.114051 0.397446 0.107 Uiso 0.308(11) 1 calc R U P A 2
H64D H 0.515905 0.100057 0.447492 0.107 Uiso 0.308(11) 1 calc R U P A 2
C69A C 0.7412(6) 0.2350(7) 0.2456(3) 0.074(2) Uani 0.687(15) 1 d D U P C 2
H69C H 0.705084 0.277642 0.235451 0.089 Uiso 0.687(15) 1 calc R U P C 2
H69D H 0.727172 0.198383 0.217757 0.089 Uiso 0.687(15) 1 calc R U P C 2
C70A C 0.8487(6) 0.2510(5) 0.2490(4) 0.093(2) Uani 0.687(15) 1 d D U P C 2
H70C H 0.881656 0.225424 0.220093 0.111 Uiso 0.687(15) 1 calc R U P C 2
H70D H 0.860118 0.301813 0.244450 0.111 Uiso 0.687(15) 1 calc R U P C 2
C71A C 0.8839(5) 0.2263(5) 0.3066(5) 0.086(2) Uani 0.687(15) 1 d D U P C 2
H71C H 0.943217 0.199368 0.304693 0.103 Uiso 0.687(15) 1 calc R U P C 2
H71D H 0.893865 0.266424 0.331805 0.103 Uiso 0.687(15) 1 calc R U P C 2
C72A C 0.8020(4) 0.1792(5) 0.3250(4) 0.0699(19) Uani 0.687(15) 1 d D U P C 2
H72C H 0.810225 0.130595 0.312037 0.084 Uiso 0.687(15) 1 calc R U P C 2
H72D H 0.799004 0.178797 0.365456 0.084 Uiso 0.687(15) 1 calc R U P C 2
C65A C 0.4152(11) 0.1451(11) 0.2742(8) 0.100(3) Uani 0.372(9) 1 d D U P B 2
H65C H 0.384143 0.150813 0.309527 0.120 Uiso 0.372(9) 1 calc R U P B 2
H65D H 0.434038 0.095562 0.269578 0.120 Uiso 0.372(9) 1 calc R U P B 2
C66A C 0.3523(9) 0.1712(12) 0.2255(6) 0.113(3) Uani 0.372(9) 1 d D U P B 2
H66C H 0.317547 0.214139 0.235089 0.135 Uiso 0.372(9) 1 calc R U P B 2
H66D H 0.306745 0.134780 0.213012 0.135 Uiso 0.372(9) 1 calc R U P B 2
C67A C 0.4284(11) 0.1866(10) 0.1800(5) 0.109(3) Uani 0.372(9) 1 d D U P B 2
H67C H 0.452717 0.142819 0.164074 0.131 Uiso 0.372(9) 1 calc R U P B 2
H67D H 0.402119 0.216827 0.150273 0.131 Uiso 0.372(9) 1 calc R U P B 2
C68A C 0.5064(12) 0.2257(11) 0.2154(5) 0.106(3) Uani 0.372(9) 1 d D U P B 2
H68C H 0.570015 0.217133 0.201437 0.127 Uiso 0.372(9) 1 calc R U P B 2
H68D H 0.494565 0.276707 0.216659 0.127 Uiso 0.372(9) 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
Tb1 O1 2.1371(19) . ?
Tb1 O2 2.1441(19) . ?
Tb1 O3 2.1333(18) . ?
Tb1 O4 2.503(2) . ?
Tb1 O5 2.516(2) . ?
Tb1 O6 2.527(2) . ?
Si1 O1 1.598(2) . ?
Si1 C12 1.898(3) . ?
Si1 C13 1.894(3) . ?
Si1 C19 1.879(3) . ?
Si2 O2 1.599(2) . ?
Si2 C30 1.898(3) . ?
Si2 C31 1.896(3) . ?
Si2 C37 1.883(3) . ?
Si3 O3 1.596(2) . ?
Si3 C48 1.896(3) . ?
Si3 C49 1.899(3) . ?
Si3 C55 1.883(3) . ?
O4 C61 1.430(6) . ?
O4 C64 1.442(6) . ?
O4 C61A 1.419(9) . ?
O4 C64A 1.446(9) . ?
O5 C65 1.459(7) . ?
O5 C68 1.435(7) . ?
O5 C65A 1.436(9) . ?
O5 C68A 1.442(9) . ?
O6 C69 1.446(9) . ?
O6 C72 1.436(9) . ?
O6 C69A 1.437(6) . ?
O6 C72A 1.442(6) . ?
C1 C2 1.386(4) . ?
C1 C6 1.394(4) . ?
C1 C7 1.491(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(4) . ?
C3 C4 1.398(4) . ?
C3 C25 1.489(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(4) . ?
C5 C6 1.393(4) . ?
C5 C43 1.497(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.393(4) . ?
C7 C12 1.409(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.375(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.410(4) . ?
C13 C14 1.394(5) . ?
C13 C18 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.354(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.402(5) . ?
C19 C24 1.383(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(4) . ?
C25 C30 1.407(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.401(4) . ?
C31 C32 1.394(5) . ?
C31 C36 1.387(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.362(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.394(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(5) . ?
C37 C42 1.396(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.374(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.367(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.377(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.397(4) . ?
C43 C48 1.414(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.376(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.370(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.405(4) . ?
C49 C50 1.394(5) . ?
C49 C54 1.388(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.378(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.366(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.363(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.391(5) . ?
C55 C60 1.388(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.382(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.360(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.367(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.392(5) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.511(7) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.570(7) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.474(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.508(8) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.549(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.470(8) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.534(9) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.520(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.536(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.537(9) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.564(9) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.522(9) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C69A H69C 0.9700 . ?
C69A H69D 0.9700 . ?
C69A C70A 1.526(7) . ?
C70A H70C 0.9700 . ?
C70A H70D 0.9700 . ?
C70A C71A 1.521(7) . ?
C71A H71C 0.9700 . ?
C71A H71D 0.9700 . ?
C71A C72A 1.517(7) . ?
C72A H72C 0.9700 . ?
C72A H72D 0.9700 . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A C66A 1.514(9) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C67A 1.573(9) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.539(9) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 103.17(8) . . ?
O1 Tb1 O4 88.72(8) . . ?
O1 Tb1 O5 87.99(8) . . ?
O1 Tb1 O6 162.63(8) . . ?
O2 Tb1 O4 160.02(8) . . ?
O2 Tb1 O5 88.47(8) . . ?
O2 Tb1 O6 86.12(8) . . ?
O3 Tb1 O1 102.51(8) . . ?
O3 Tb1 O2 107.40(8) . . ?
O3 Tb1 O4 85.13(8) . . ?
O3 Tb1 O5 158.05(8) . . ?
O3 Tb1 O6 88.32(8) . . ?
O4 Tb1 O5 75.78(9) . . ?
O4 Tb1 O6 78.59(8) . . ?
O5 Tb1 O6 77.49(8) . . ?
O1 Si1 C12 113.55(12) . . ?
O1 Si1 C13 107.17(12) . . ?
O1 Si1 C19 110.82(13) . . ?
C13 Si1 C12 106.01(14) . . ?
C19 Si1 C12 109.86(15) . . ?
C19 Si1 C13 109.21(14) . . ?
O2 Si2 C30 114.02(12) . . ?
O2 Si2 C31 108.74(13) . . ?
O2 Si2 C37 111.02(13) . . ?
C31 Si2 C30 106.68(14) . . ?
C37 Si2 C30 107.98(14) . . ?
C37 Si2 C31 108.16(14) . . ?
O3 Si3 C48 112.18(12) . . ?
O3 Si3 C49 108.26(12) . . ?
O3 Si3 C55 112.62(13) . . ?
C48 Si3 C49 108.54(14) . . ?
C55 Si3 C48 108.43(14) . . ?
C55 Si3 C49 106.58(14) . . ?
Si1 O1 Tb1 169.55(13) . . ?
Si2 O2 Tb1 167.36(13) . . ?
Si3 O3 Tb1 172.42(13) . . ?
C61 O4 Tb1 131.8(3) . . ?
C61 O4 C64 105.9(5) . . ?
C64 O4 Tb1 121.3(3) . . ?
C61A O4 Tb1 132.9(6) . . ?
C61A O4 C64A 112.6(9) . . ?
C64A O4 Tb1 113.5(6) . . ?
C65 O5 Tb1 122.2(4) . . ?
C68 O5 Tb1 122.7(4) . . ?
C68 O5 C65 109.6(5) . . ?
C65A O5 Tb1 120.1(8) . . ?
C65A O5 C68A 116.6(8) . . ?
C68A O5 Tb1 120.1(7) . . ?
C69 O6 Tb1 116.1(10) . . ?
C72 O6 Tb1 122.7(9) . . ?
C72 O6 C69 116.0(10) . . ?
C69A O6 Tb1 127.4(4) . . ?
C69A O6 C72A 106.4(5) . . ?
C72A O6 Tb1 123.5(4) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 C7 119.1(3) . . ?
C6 C1 C7 121.9(3) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 C25 120.9(3) . . ?
C4 C3 C25 120.2(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C43 120.0(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C43 121.1(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C1 118.1(3) . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 C1 121.7(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.3(4) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 Si1 124.9(2) . . ?
C7 C12 C11 116.7(3) . . ?
C11 C12 Si1 118.3(2) . . ?
C14 C13 Si1 120.2(2) . . ?
C18 C13 Si1 122.6(3) . . ?
C18 C13 C14 116.2(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 121.7(4) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 Si1 122.9(3) . . ?
C24 C19 Si1 120.9(3) . . ?
C24 C19 C20 116.1(3) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(4) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 122.5(4) . . ?
C19 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C3 117.5(3) . . ?
C26 C25 C30 119.6(3) . . ?
C30 C25 C3 122.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.2(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.3(3) . . ?
C30 C29 H29 118.9 . . ?
C25 C30 Si2 123.8(2) . . ?
C29 C30 Si2 119.2(2) . . ?
C29 C30 C25 117.0(3) . . ?
C32 C31 Si2 120.9(3) . . ?
C36 C31 Si2 122.1(3) . . ?
C36 C31 C32 116.4(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(4) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(5) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 121.4(4) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 Si2 121.9(3) . . ?
C38 C37 C42 116.7(3) . . ?
C42 C37 Si2 121.2(2) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 121.9(4) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.8(4) . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C5 117.9(3) . . ?
C44 C43 C48 119.5(3) . . ?
C48 C43 C5 122.5(2) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.3(3) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.4(3) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 Si3 124.1(2) . . ?
C47 C48 Si3 118.8(2) . . ?
C47 C48 C43 117.0(3) . . ?
C50 C49 Si3 124.3(3) . . ?
C54 C49 Si3 119.1(3) . . ?
C54 C49 C50 115.7(3) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.8(4) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(4) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 118.8 . . ?
C53 C54 C49 122.5(4) . . ?
C53 C54 H54 118.8 . . ?
C56 C55 Si3 120.2(3) . . ?
C60 C55 Si3 122.5(3) . . ?
C60 C55 C56 117.0(3) . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.9(4) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(4) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(4) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.7(4) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 C59 121.1(4) . . ?
C55 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
O4 C61 H61A 110.6 . . ?
O4 C61 H61B 110.6 . . ?
O4 C61 C62 105.6(5) . . ?
H61A C61 H61B 108.8 . . ?
C62 C61 H61A 110.6 . . ?
C62 C61 H61B 110.6 . . ?
C61 C62 H62A 111.4 . . ?
C61 C62 H62B 111.4 . . ?
C61 C62 C63 101.8(5) . . ?
H62A C62 H62B 109.3 . . ?
C63 C62 H62A 111.4 . . ?
C63 C62 H62B 111.4 . . ?
C62 C63 H63A 110.9 . . ?
C62 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
C64 C63 C62 104.2(5) . . ?
C64 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
O4 C64 C63 109.3(5) . . ?
O4 C64 H64A 109.8 . . ?
O4 C64 H64B 109.8 . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.3 . . ?
O5 C65 H65A 110.2 . . ?
O5 C65 H65B 110.2 . . ?
O5 C65 C66 107.6(6) . . ?
H65A C65 H65B 108.5 . . ?
C66 C65 H65A 110.2 . . ?
C66 C65 H65B 110.2 . . ?
C65 C66 H66A 111.2 . . ?
C65 C66 H66B 111.2 . . ?
C65 C66 C67 103.1(6) . . ?
H66A C66 H66B 109.1 . . ?
C67 C66 H66A 111.2 . . ?
C67 C66 H66B 111.2 . . ?
C66 C67 H67A 110.6 . . ?
C66 C67 H67B 110.6 . . ?
H67A C67 H67B 108.8 . . ?
C68 C67 C66 105.5(6) . . ?
C68 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
O5 C68 C67 108.1(7) . . ?
O5 C68 H68A 110.1 . . ?
O5 C68 H68B 110.1 . . ?
C67 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
O6 C69 H69A 111.0 . . ?
O6 C69 H69B 111.0 . . ?
O6 C69 C70 103.9(9) . . ?
H69A C69 H69B 109.0 . . ?
C70 C69 H69A 111.0 . . ?
C70 C69 H69B 111.0 . . ?
C69 C70 H70A 110.3 . . ?
C69 C70 H70B 110.3 . . ?
H70A C70 H70B 108.5 . . ?
C71 C70 C69 107.2(9) . . ?
C71 C70 H70A 110.3 . . ?
C71 C70 H70B 110.3 . . ?
C70 C71 H71A 110.4 . . ?
C70 C71 H71B 110.4 . . ?
C70 C71 C72 106.8(9) . . ?
H71A C71 H71B 108.6 . . ?
C72 C71 H71A 110.4 . . ?
C72 C71 H71B 110.4 . . ?
O6 C72 C71 103.7(9) . . ?
O6 C72 H72A 111.0 . . ?
O6 C72 H72B 111.0 . . ?
C71 C72 H72A 111.0 . . ?
C71 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
O4 C61A H61C 110.6 . . ?
O4 C61A H61D 110.6 . . ?
O4 C61A C62A 105.5(9) . . ?
H61C C61A H61D 108.8 . . ?
C62A C61A H61C 110.6 . . ?
C62A C61A H61D 110.6 . . ?
C61A C62A H62C 111.1 . . ?
C61A C62A H62D 111.1 . . ?
C61A C62A C63A 103.1(9) . . ?
H62C C62A H62D 109.1 . . ?
C63A C62A H62C 111.1 . . ?
C63A C62A H62D 111.1 . . ?
C62A C63A H63C 111.4 . . ?
C62A C63A H63D 111.4 . . ?
H63C C63A H63D 109.2 . . ?
C64A C63A C62A 102.1(9) . . ?
C64A C63A H63C 111.4 . . ?
C64A C63A H63D 111.4 . . ?
O4 C64A C63A 102.2(9) . . ?
O4 C64A H64C 111.3 . . ?
O4 C64A H64D 111.3 . . ?
C63A C64A H64C 111.3 . . ?
C63A C64A H64D 111.3 . . ?
H64C C64A H64D 109.2 . . ?
O6 C69A H69C 110.4 . . ?
O6 C69A H69D 110.4 . . ?
O6 C69A C70A 106.4(5) . . ?
H69C C69A H69D 108.6 . . ?
C70A C69A H69C 110.4 . . ?
C70A C69A H69D 110.4 . . ?
C69A C70A H70C 110.6 . . ?
C69A C70A H70D 110.6 . . ?
H70C C70A H70D 108.7 . . ?
C71A C70A C69A 105.8(5) . . ?
C71A C70A H70C 110.6 . . ?
C71A C70A H70D 110.6 . . ?
C70A C71A H71C 111.2 . . ?
C70A C71A H71D 111.2 . . ?
H71C C71A H71D 109.1 . . ?
C72A C71A C70A 102.7(6) . . ?
C72A C71A H71C 111.2 . . ?
C72A C71A H71D 111.2 . . ?
O6 C72A C71A 105.3(5) . . ?
O6 C72A H72C 110.7 . . ?
O6 C72A H72D 110.7 . . ?
C71A C72A H72C 110.7 . . ?
C71A C72A H72D 110.7 . . ?
H72C C72A H72D 108.8 . . ?
O5 C65A H65C 111.9 . . ?
O5 C65A H65D 111.9 . . ?
O5 C65A C66A 99.5(9) . . ?
H65C C65A H65D 109.6 . . ?
C66A C65A H65C 111.9 . . ?
C66A C65A H65D 111.9 . . ?
C65A C66A H66C 111.4 . . ?
C65A C66A H66D 111.4 . . ?
C65A C66A C67A 101.9(10) . . ?
H66C C66A H66D 109.3 . . ?
C67A C66A H66C 111.4 . . ?
C67A C66A H66D 111.4 . . ?
C66A C67A H67C 111.6 . . ?
C66A C67A H67D 111.6 . . ?
H67C C67A H67D 109.4 . . ?
C68A C67A C66A 100.7(9) . . ?
C68A C67A H67C 111.6 . . ?
C68A C67A H67D 111.6 . . ?
O5 C68A C67A 101.2(8) . . ?
O5 C68A H68C 111.5 . . ?
O5 C68A H68D 111.5 . . ?
C67A C68A H68C 111.5 . . ?
C67A C68A H68D 111.5 . . ?
H68C C68A H68D 109.4 . . ?

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
Tb1 O4 C61 C62 -155.2(5) . . . . ?
Tb1 O4 C64 C63 166.1(5) . . . . ?
Tb1 O4 C61A C62A 176.3(10) . . . . ?
Tb1 O4 C64A C63A 160.0(9) . . . . ?
Tb1 O5 C65 C66 160.3(6) . . . . ?
Tb1 O5 C68 C67 -143.7(7) . . . . ?
Tb1 O5 C65A C66A 138.3(10) . . . . ?
Tb1 O5 C68A C67A -166.3(8) . . . . ?
Tb1 O6 C69 C70 151.8(15) . . . . ?
Tb1 O6 C72 C71 -141.5(13) . . . . ?
Tb1 O6 C69A C70A 134.6(6) . . . . ?
Tb1 O6 C72A C71A -124.8(6) . . . . ?
Si1 C13 C14 C15 -167.0(3) . . . . ?
Si1 C13 C18 C17 166.9(3) . . . . ?
Si1 C19 C20 C21 175.5(4) . . . . ?
Si1 C19 C24 C23 -174.2(3) . . . . ?
Si2 C31 C32 C33 -170.9(3) . . . . ?
Si2 C31 C36 C35 170.2(3) . . . . ?
Si2 C37 C38 C39 176.9(3) . . . . ?
Si2 C37 C42 C41 -175.2(3) . . . . ?
Si3 C49 C50 C51 -167.2(3) . . . . ?
Si3 C49 C54 C53 167.4(3) . . . . ?
Si3 C55 C56 C57 174.0(3) . . . . ?
Si3 C55 C60 C59 -173.1(3) . . . . ?
O1 Si1 C12 C7 27.5(3) . . . . ?
O1 Si1 C12 C11 -148.3(3) . . . . ?
O1 Si1 C13 C14 77.0(3) . . . . ?
O1 Si1 C13 C18 -91.2(3) . . . . ?
O1 Si1 C19 C20 167.1(3) . . . . ?
O1 Si1 C19 C24 -16.9(3) . . . . ?
O2 Si2 C30 C25 34.5(3) . . . . ?
O2 Si2 C30 C29 -143.6(2) . . . . ?
O2 Si2 C31 C32 71.2(3) . . . . ?
O2 Si2 C31 C36 -100.0(3) . . . . ?
O2 Si2 C37 C38 178.4(3) . . . . ?
O2 Si2 C37 C42 -7.0(3) . . . . ?
O3 Si3 C48 C43 34.2(3) . . . . ?
O3 Si3 C48 C47 -141.6(3) . . . . ?
O3 Si3 C49 C50 83.0(3) . . . . ?
O3 Si3 C49 C54 -85.6(3) . . . . ?
O3 Si3 C55 C56 171.8(3) . . . . ?
O3 Si3 C55 C60 -13.7(3) . . . . ?
O4 C61 C62 C63 -33.9(9) . . . . ?
O4 C61A C62A C63A 15(2) . . . . ?
O5 C65 C66 C67 -18.8(12) . . . . ?
O5 C65A C66A C67A 39.1(18) . . . . ?
O6 C69 C70 C71 -7(3) . . . . ?
O6 C69A C70A C71A 6.1(11) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C3 C25 -176.2(2) . . . . ?
C1 C7 C8 C9 170.5(3) . . . . ?
C1 C7 C12 Si1 13.9(4) . . . . ?
C1 C7 C12 C11 -170.2(3) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
C2 C1 C7 C8 -120.8(3) . . . . ?
C2 C1 C7 C12 54.0(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C3 C25 C26 55.0(4) . . . . ?
C2 C3 C25 C30 -127.8(3) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 C43 -177.7(2) . . . . ?
C3 C25 C26 C27 172.0(3) . . . . ?
C3 C25 C30 Si2 9.0(4) . . . . ?
C3 C25 C30 C29 -173.0(3) . . . . ?
C4 C3 C25 C26 -120.5(3) . . . . ?
C4 C3 C25 C30 56.7(4) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C4 C5 C43 C44 52.7(4) . . . . ?
C4 C5 C43 C48 -128.0(3) . . . . ?
C5 C43 C44 C45 177.7(3) . . . . ?
C5 C43 C48 Si3 7.7(4) . . . . ?
C5 C43 C48 C47 -176.5(3) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C6 C1 C7 C8 54.9(4) . . . . ?
C6 C1 C7 C12 -130.3(3) . . . . ?
C6 C5 C43 C44 -123.6(3) . . . . ?
C6 C5 C43 C48 55.7(4) . . . . ?
C7 C1 C2 C3 176.8(2) . . . . ?
C7 C1 C6 C5 -177.2(2) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C8 C7 C12 Si1 -171.4(3) . . . . ?
C8 C7 C12 C11 4.5(5) . . . . ?
C8 C9 C10 C11 3.1(7) . . . . ?
C9 C10 C11 C12 -2.9(7) . . . . ?
C10 C11 C12 Si1 175.3(4) . . . . ?
C10 C11 C12 C7 -0.9(6) . . . . ?
C12 Si1 O1 Tb1 -133.3(7) . . . . ?
C12 Si1 C13 C14 -44.5(3) . . . . ?
C12 Si1 C13 C18 147.2(3) . . . . ?
C12 Si1 C19 C20 -66.7(3) . . . . ?
C12 Si1 C19 C24 109.4(3) . . . . ?
C12 C7 C8 C9 -4.4(5) . . . . ?
C13 Si1 O1 Tb1 110.0(7) . . . . ?
C13 Si1 C12 C7 144.9(3) . . . . ?
C13 Si1 C12 C11 -31.0(3) . . . . ?
C13 Si1 C19 C20 49.2(3) . . . . ?
C13 Si1 C19 C24 -134.7(3) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C13 C18 C17 -1.8(5) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C16 C17 C18 C13 0.4(6) . . . . ?
C18 C13 C14 C15 1.9(6) . . . . ?
C19 Si1 O1 Tb1 -9.1(7) . . . . ?
C19 Si1 C12 C7 -97.2(3) . . . . ?
C19 Si1 C12 C11 86.9(3) . . . . ?
C19 Si1 C13 C14 -162.9(3) . . . . ?
C19 Si1 C13 C18 28.9(3) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
C20 C19 C24 C23 2.1(6) . . . . ?
C20 C21 C22 C23 0.7(8) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C22 C23 C24 C19 -2.1(6) . . . . ?
C24 C19 C20 C21 -0.7(6) . . . . ?
C25 C3 C4 C5 176.4(2) . . . . ?
C25 C26 C27 C28 2.3(5) . . . . ?
C26 C25 C30 Si2 -173.9(2) . . . . ?
C26 C25 C30 C29 4.1(4) . . . . ?
C26 C27 C28 C29 1.5(6) . . . . ?
C27 C28 C29 C30 -2.4(6) . . . . ?
C28 C29 C30 Si2 177.7(3) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
C30 Si2 O2 Tb1 -118.4(6) . . . . ?
C30 Si2 C31 C32 -52.1(3) . . . . ?
C30 Si2 C31 C36 136.6(3) . . . . ?
C30 Si2 C37 C38 -55.9(3) . . . . ?
C30 Si2 C37 C42 118.7(3) . . . . ?
C30 C25 C26 C27 -5.2(5) . . . . ?
C31 Si2 O2 Tb1 122.7(6) . . . . ?
C31 Si2 C30 C25 154.5(2) . . . . ?
C31 Si2 C30 C29 -23.5(3) . . . . ?
C31 Si2 C37 C38 59.2(3) . . . . ?
C31 Si2 C37 C42 -126.2(3) . . . . ?
C31 C32 C33 C34 0.2(7) . . . . ?
C32 C31 C36 C35 -1.4(6) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C34 C35 C36 C31 1.0(7) . . . . ?
C36 C31 C32 C33 0.8(6) . . . . ?
C37 Si2 O2 Tb1 3.8(6) . . . . ?
C37 Si2 C30 C25 -89.4(3) . . . . ?
C37 Si2 C30 C29 92.5(3) . . . . ?
C37 Si2 C31 C32 -168.1(3) . . . . ?
C37 Si2 C31 C36 20.7(3) . . . . ?
C37 C38 C39 C40 -2.7(7) . . . . ?
C38 C37 C42 C41 -0.2(5) . . . . ?
C38 C39 C40 C41 1.6(7) . . . . ?
C39 C40 C41 C42 0.1(7) . . . . ?
C40 C41 C42 C37 -0.8(6) . . . . ?
C42 C37 C38 C39 2.0(6) . . . . ?
C43 C5 C6 C1 178.0(2) . . . . ?
C43 C44 C45 C46 -0.3(6) . . . . ?
C44 C43 C48 Si3 -172.9(2) . . . . ?
C44 C43 C48 C47 2.9(4) . . . . ?
C44 C45 C46 C47 1.1(7) . . . . ?
C45 C46 C47 C48 0.2(7) . . . . ?
C46 C47 C48 Si3 173.8(3) . . . . ?
C46 C47 C48 C43 -2.2(5) . . . . ?
C48 Si3 C49 C50 -39.0(3) . . . . ?
C48 Si3 C49 C54 152.4(3) . . . . ?
C48 Si3 C55 C56 -63.5(3) . . . . ?
C48 Si3 C55 C60 111.0(3) . . . . ?
C48 C43 C44 C45 -1.7(5) . . . . ?
C49 Si3 C48 C43 153.8(3) . . . . ?
C49 Si3 C48 C47 -22.0(3) . . . . ?
C49 Si3 C55 C56 53.2(3) . . . . ?
C49 Si3 C55 C60 -132.3(3) . . . . ?
C49 C50 C51 C52 0.3(6) . . . . ?
C50 C49 C54 C53 -2.1(5) . . . . ?
C50 C51 C52 C53 -2.0(7) . . . . ?
C51 C52 C53 C54 1.7(7) . . . . ?
C52 C53 C54 C49 0.4(7) . . . . ?
C54 C49 C50 C51 1.8(5) . . . . ?
C55 Si3 C48 C43 -90.8(3) . . . . ?
C55 Si3 C48 C47 93.4(3) . . . . ?
C55 Si3 C49 C50 -155.6(3) . . . . ?
C55 Si3 C49 C54 35.8(3) . . . . ?
C55 C56 C57 C58 -0.5(7) . . . . ?
C56 C55 C60 C59 1.6(5) . . . . ?
C56 C57 C58 C59 1.1(8) . . . . ?
C57 C58 C59 C60 -0.4(7) . . . . ?
C58 C59 C60 C55 -1.0(6) . . . . ?
C60 C55 C56 C57 -0.9(6) . . . . ?
C61 O4 C64 C63 -24.3(8) . . . . ?
C61 C62 C63 C64 18.7(10) . . . . ?
C62 C63 C64 O4 2.4(9) . . . . ?
C64 O4 C61 C62 36.7(8) . . . . ?
C65 O5 C68 C67 10.5(11) . . . . ?
C65 C66 C67 C68 24.8(13) . . . . ?
C66 C67 C68 O5 -22.1(13) . . . . ?
C68 O5 C65 C66 6.0(11) . . . . ?
C69 O6 C72 C71 12(3) . . . . ?
C69 C70 C71 C72 14(3) . . . . ?
C70 C71 C72 O6 -15(2) . . . . ?
C72 O6 C69 C70 -3(3) . . . . ?
C61A O4 C64A C63A -30.1(19) . . . . ?
C61A C62A C63A C64A -33(2) . . . . ?
C62A C63A C64A O4 37.4(17) . . . . ?
C64A O4 C61A C62A 9(2) . . . . ?
C69A O6 C72A C71A 37.8(9) . . . . ?
C69A C70A C71A C72A 15.7(10) . . . . ?
C70A C71A C72A O6 -32.5(9) . . . . ?
C72A O6 C69A C70A -27.1(10) . . . . ?
C65A O5 C68A C67A -6.6(18) . . . . ?
C65A C66A C67A C68A -44.3(18) . . . . ?
C66A C67A C68A O5 30.5(16) . . . . ?
C68A O5 C65A C66A -21.4(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_3                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: The missing FCF reflections below theta(min) were caused by
 the high beamstop theta(min) limit set.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2281542'
loop_
_audit_author_name
_audit_author_address
'Dongjing Hong'
;Anhui Normal University
China
;
_audit_update_record             
;
2023-07-14 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H69 O6 Si3 Y, 2[C7H8]'
_chemical_formula_sum            'C72 H69 O6 Si3 Y'
_chemical_formula_weight         1203.45
_chemical_melting_point          ?
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3274(9)
_cell_length_b                   14.4251(11)
_cell_length_c                   24.4081(17)
_cell_angle_alpha                106.098(2)
_cell_angle_beta                 99.033(2)
_cell_angle_gamma                93.239(2)
_cell_volume                     3763.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      27.162
_cell_measurement_theta_min      2.632
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0885 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.7550.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1660
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            141216
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.559
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture 300K'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8642
_reflns_number_total             13253
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D8 Venture diffractrometer'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         13253
_refine_ls_number_restraints     452
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+5.7240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4-C61A = O4-C61 = O4-C64 = O4-C64A
 1.43 with sigma of 0.01
 C64-C63 = C64A-C63A = C63-C62 = C63A-C62A = C62A-C61A = C62-C61
 1.54 with sigma of 0.01
 C66-C65 = C68A-C67A = C68-C67 = C67-C66 = C67A-C66A = C66A-C65A
 1.54 with sigma of 0.01
 O5-C68 = O5-C68A = O5-C65A = O5-C65
 1.43 with sigma of 0.01
 C62-C64 = C63-C61 = C61A-C63A = C62A-C64A
 2.515 with sigma of 0.02
 C64A-C61A = C61-C64
 2.336 with sigma of 0.02
 C65-C67 = C68-C66 = C68A-C66A = C65A-C67A
 2.515 with sigma of 0.02
 C65-C68 = C68A-C65A
 2.336 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C62 \\sim C63 \\sim C64 \\sim C62A \\sim C63A \\sim C64A \\sim C61 \\sim C61A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C65 \\sim C66 \\sim C67 \\sim C68 \\sim C65A \\sim C66A \\sim C67A \\sim C68A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C62) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C64, C63, C62, O4, C61
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C64A, C63A, C62A, O4, C61A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C66A, C65A, O5, C67A, C68A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C66, C65, O5, C67, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=Sof(H62C)=Sof(H62D)=Sof(C63A)=
 Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(1)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=FVAR(1)
 Sof(C65A)=Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=
 Sof(H67C)=Sof(H67D)=Sof(C68A)=Sof(H68C)=Sof(H68D)=1-FVAR(2)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=
 Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C61A(H61C,H61D), C62A(H62C,
 H62D), C63A(H63C,H63D), C64A(H64C,H64D), C65A(H65C,H65D), C66A(H66C,H66D),
 C67A(H67C,H67D), C68A(H68C,H68D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Y1 Y 0.40508(4) 0.45581(3) 0.74060(2) 0.03838(14) Uani 1 1 d . . . . .
Si1 Si 0.23710(12) 0.65159(9) 0.81552(6) 0.0433(3) Uani 1 1 d . . . . .
Si2 Si 0.30025(11) 0.25410(10) 0.79357(5) 0.0418(3) Uani 1 1 d . . . . .
Si3 Si 0.27004(12) 0.37602(10) 0.58430(5) 0.0430(3) Uani 1 1 d . . . . .
O1 O 0.3120(3) 0.5696(2) 0.78285(13) 0.0475(8) Uani 1 1 d . . . . .
O2 O 0.3411(3) 0.3426(2) 0.77117(13) 0.0454(8) Uani 1 1 d . . . . .
O3 O 0.3233(3) 0.4088(2) 0.65178(12) 0.0471(8) Uani 1 1 d . . . . .
O4 O 0.5309(3) 0.5831(3) 0.71871(17) 0.0712(11) Uani 1 1 d D . . . .
O5 O 0.5645(3) 0.5070(3) 0.82884(15) 0.0658(10) Uani 1 1 d D . . . .
O6 O 0.5743(3) 0.3679(3) 0.71113(16) 0.0585(9) Uani 1 1 d . . . . .
C1 C 0.0395(4) 0.4906(3) 0.71640(19) 0.0405(10) Uani 1 1 d . . . . .
C2 C 0.0406(4) 0.4525(3) 0.76284(19) 0.0425(11) Uani 1 1 d . . . . .
H2 H 0.030870 0.492815 0.798523 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0558(4) 0.3559(3) 0.75725(18) 0.0383(10) Uani 1 1 d . . . . .
C4 C 0.0615(4) 0.2956(3) 0.70286(19) 0.0398(10) Uani 1 1 d . . . . .
H4 H 0.068300 0.230088 0.698450 0.048 Uiso 1 1 calc R U . . .
C5 C 0.0574(4) 0.3292(3) 0.65495(18) 0.0366(10) Uani 1 1 d . . . . .
C6 C 0.0466(4) 0.4272(3) 0.66215(19) 0.0401(11) Uani 1 1 d . . . . .
H6 H 0.044020 0.451129 0.630369 0.048 Uiso 1 1 calc R U . . .
C7 C 0.0263(4) 0.5962(4) 0.7224(2) 0.0460(11) Uani 1 1 d . . . . .
C8 C -0.0633(5) 0.6187(4) 0.6826(3) 0.0678(16) Uani 1 1 d . . . . .
H8 H -0.110837 0.568455 0.653683 0.081 Uiso 1 1 calc R U . . .
C9 C -0.0823(6) 0.7130(5) 0.6854(3) 0.0810(19) Uani 1 1 d . . . . .
H9 H -0.141588 0.726350 0.658495 0.097 Uiso 1 1 calc R U . . .
C10 C -0.0131(6) 0.7874(5) 0.7282(3) 0.0819(19) Uani 1 1 d . . . . .
H10 H -0.026295 0.851387 0.730810 0.098 Uiso 1 1 calc R U . . .
C11 C 0.0766(5) 0.7672(4) 0.7677(3) 0.0639(15) Uani 1 1 d . . . . .
H11 H 0.122138 0.818539 0.796607 0.077 Uiso 1 1 calc R U . . .
C12 C 0.1013(4) 0.6716(3) 0.7657(2) 0.0444(11) Uani 1 1 d . . . . .
C13 C 0.3361(4) 0.7705(4) 0.8478(2) 0.0513(12) Uani 1 1 d . . . . .
C14 C 0.3709(6) 0.8289(4) 0.8150(3) 0.0743(17) Uani 1 1 d . . . . .
H14 H 0.339357 0.811976 0.775601 0.089 Uiso 1 1 calc R U . . .
C15 C 0.4517(7) 0.9119(5) 0.8398(4) 0.094(2) Uani 1 1 d . . . . .
H15 H 0.472382 0.950439 0.817194 0.113 Uiso 1 1 calc R U . . .
C16 C 0.5003(8) 0.9366(6) 0.8972(4) 0.110(3) Uani 1 1 d . . . . .
H16 H 0.554682 0.991850 0.913746 0.132 Uiso 1 1 calc R U . . .
C17 C 0.4695(7) 0.8808(5) 0.9305(3) 0.099(2) Uani 1 1 d . . . . .
H17 H 0.503155 0.897671 0.969633 0.118 Uiso 1 1 calc R U . . .
C18 C 0.3886(6) 0.7994(4) 0.9062(3) 0.0711(16) Uani 1 1 d . . . . .
H18 H 0.368262 0.762355 0.929671 0.085 Uiso 1 1 calc R U . . .
C19 C 0.1831(4) 0.6239(4) 0.87912(19) 0.0474(12) Uani 1 1 d . . . . .
C20 C 0.1074(5) 0.6821(4) 0.9090(2) 0.0637(15) Uani 1 1 d . . . . .
H20 H 0.084557 0.736390 0.898248 0.076 Uiso 1 1 calc R U . . .
C21 C 0.0650(6) 0.6602(6) 0.9550(3) 0.084(2) Uani 1 1 d . . . . .
H21 H 0.014609 0.700301 0.974838 0.101 Uiso 1 1 calc R U . . .
C22 C 0.0965(7) 0.5808(6) 0.9712(3) 0.086(2) Uani 1 1 d . . . . .
H22 H 0.067226 0.566254 1.001740 0.104 Uiso 1 1 calc R U . . .
C23 C 0.1712(6) 0.5228(5) 0.9424(2) 0.0756(18) Uani 1 1 d . . . . .
H23 H 0.193521 0.468735 0.953645 0.091 Uiso 1 1 calc R U . . .
C24 C 0.2136(5) 0.5429(4) 0.8973(2) 0.0579(14) Uani 1 1 d . . . . .
H24 H 0.264172 0.501999 0.878128 0.069 Uiso 1 1 calc R U . . .
C25 C 0.0594(4) 0.3163(3) 0.80759(19) 0.0428(11) Uani 1 1 d . . . . .
C26 C -0.0383(5) 0.3245(4) 0.8364(2) 0.0548(13) Uani 1 1 d . . . . .
H26 H -0.100987 0.358041 0.825228 0.066 Uiso 1 1 calc R U . . .
C27 C -0.0446(5) 0.2842(4) 0.8811(2) 0.0644(15) Uani 1 1 d . . . . .
H27 H -0.110673 0.291028 0.899583 0.077 Uiso 1 1 calc R U . . .
C28 C 0.0474(5) 0.2337(5) 0.8983(2) 0.0676(16) Uani 1 1 d . . . . .
H28 H 0.043031 0.205071 0.927783 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1470(5) 0.2265(4) 0.8707(2) 0.0589(14) Uani 1 1 d . . . . .
H29 H 0.209623 0.193660 0.882882 0.071 Uiso 1 1 calc R U . . .
C30 C 0.1563(4) 0.2673(3) 0.82465(19) 0.0425(11) Uani 1 1 d . . . . .
C31 C 0.4225(4) 0.2444(4) 0.8536(2) 0.0498(12) Uani 1 1 d . . . . .
C32 C 0.4379(6) 0.3079(5) 0.9097(2) 0.0755(18) Uani 1 1 d . . . . .
H32 H 0.380793 0.350669 0.919162 0.091 Uiso 1 1 calc R U . . .
C33 C 0.5362(7) 0.3086(6) 0.9517(3) 0.097(2) Uani 1 1 d . . . . .
H33 H 0.543908 0.351543 0.988639 0.117 Uiso 1 1 calc R U . . .
C34 C 0.6213(6) 0.2475(6) 0.9393(3) 0.084(2) Uani 1 1 d . . . . .
H34 H 0.686686 0.248064 0.967734 0.101 Uiso 1 1 calc R U . . .
C35 C 0.6106(5) 0.1851(5) 0.8850(3) 0.0794(19) Uani 1 1 d . . . . .
H35 H 0.669424 0.143833 0.876168 0.095 Uiso 1 1 calc R U . . .
C36 C 0.5114(5) 0.1831(4) 0.8425(2) 0.0606(14) Uani 1 1 d . . . . .
H36 H 0.504827 0.139447 0.805757 0.073 Uiso 1 1 calc R U . . .
C37 C 0.2778(4) 0.1362(4) 0.7339(2) 0.0458(11) Uani 1 1 d . . . . .
C38 C 0.2589(5) 0.0458(4) 0.7426(2) 0.0602(14) Uani 1 1 d . . . . .
H38 H 0.260051 0.042547 0.780236 0.072 Uiso 1 1 calc R U . . .
C39 C 0.2385(6) -0.0393(4) 0.6978(3) 0.0750(17) Uani 1 1 d . . . . .
H39 H 0.227373 -0.098580 0.705419 0.090 Uiso 1 1 calc R U . . .
C40 C 0.2347(6) -0.0362(5) 0.6421(3) 0.0782(18) Uani 1 1 d . . . . .
H40 H 0.220120 -0.093415 0.611735 0.094 Uiso 1 1 calc R U . . .
C41 C 0.2524(6) 0.0512(5) 0.6307(2) 0.0751(17) Uani 1 1 d . . . . .
H41 H 0.248896 0.053515 0.592755 0.090 Uiso 1 1 calc R U . . .
C42 C 0.2755(5) 0.1359(4) 0.6764(2) 0.0563(13) Uani 1 1 d . . . . .
H42 H 0.289983 0.194591 0.668591 0.068 Uiso 1 1 calc R U . . .
C43 C 0.0548(4) 0.2620(3) 0.59580(18) 0.0393(10) Uani 1 1 d . . . . .
C44 C -0.0332(5) 0.1839(4) 0.5750(2) 0.0528(12) Uani 1 1 d . . . . .
H44 H -0.085075 0.172867 0.599036 0.063 Uiso 1 1 calc R U . . .
C45 C -0.0460(5) 0.1226(4) 0.5201(2) 0.0628(14) Uani 1 1 d . . . . .
H45 H -0.106823 0.071403 0.506887 0.075 Uiso 1 1 calc R U . . .
C46 C 0.0310(5) 0.1368(4) 0.4846(2) 0.0642(15) Uani 1 1 d . . . . .
H46 H 0.021773 0.095836 0.447003 0.077 Uiso 1 1 calc R U . . .
C47 C 0.1232(5) 0.2124(4) 0.5047(2) 0.0571(13) Uani 1 1 d . . . . .
H47 H 0.176260 0.220203 0.480511 0.069 Uiso 1 1 calc R U . . .
C48 C 0.1380(4) 0.2775(3) 0.56097(18) 0.0415(11) Uani 1 1 d . . . . .
C49 C 0.2198(4) 0.4822(4) 0.5608(2) 0.0528(13) Uani 1 1 d . U . . .
C50 C 0.2103(5) 0.5694(4) 0.6011(3) 0.0682(16) Uani 1 1 d . U . . .
H50 H 0.233534 0.575808 0.640327 0.082 Uiso 1 1 calc R U . . .
C51 C 0.1662(6) 0.6487(5) 0.5840(4) 0.089(2) Uani 1 1 d . U . . .
H51 H 0.160251 0.706484 0.611716 0.106 Uiso 1 1 calc R U . . .
C52 C 0.1324(6) 0.6399(6) 0.5263(4) 0.095(2) Uani 1 1 d . U . . .
H52 H 0.102482 0.691746 0.514951 0.114 Uiso 1 1 calc R U . . .
C53 C 0.1419(6) 0.5582(6) 0.4863(4) 0.097(2) Uani 1 1 d . U . . .
H53 H 0.120557 0.554111 0.447276 0.116 Uiso 1 1 calc R U . . .
C54 C 0.1837(5) 0.4778(5) 0.5021(3) 0.0766(18) Uani 1 1 d . U . . .
H54 H 0.187710 0.420750 0.473379 0.092 Uiso 1 1 calc R U . . .
C55 C 0.3892(4) 0.3222(4) 0.5429(2) 0.0516(12) Uani 1 1 d . . . . .
C56 C 0.4223(5) 0.2329(5) 0.5441(3) 0.0704(16) Uani 1 1 d . . . . .
H56 H 0.380640 0.197690 0.563001 0.084 Uiso 1 1 calc R U . . .
C57 C 0.5164(6) 0.1924(6) 0.5181(3) 0.093(2) Uani 1 1 d . . . . .
H57 H 0.533710 0.129970 0.517727 0.112 Uiso 1 1 calc R U . . .
C58 C 0.5815(7) 0.2455(7) 0.4935(3) 0.104(3) Uani 1 1 d . . . . .
H58 H 0.647451 0.220879 0.478317 0.124 Uiso 1 1 calc R U . . .
C59 C 0.5522(7) 0.3354(6) 0.4905(3) 0.097(2) Uani 1 1 d . . . . .
H59 H 0.595413 0.370697 0.472225 0.116 Uiso 1 1 calc R U . . .
C60 C 0.4565(5) 0.3722(5) 0.5155(2) 0.0702(16) Uani 1 1 d . . . . .
H60 H 0.436732 0.433144 0.513816 0.084 Uiso 1 1 calc R U . . .
C61 C 0.536(4) 0.5816(16) 0.6601(5) 0.115(4) Uani 0.341(16) 1 d D U P A 1
H61A H 0.455577 0.574441 0.637897 0.138 Uiso 0.341(16) 1 calc R U P A 1
H61B H 0.577231 0.527177 0.641944 0.138 Uiso 0.341(16) 1 calc R U P A 1
C62 C 0.604(3) 0.6769(18) 0.6609(9) 0.111(3) Uani 0.341(16) 1 d D U P A 1
H62A H 0.566222 0.701621 0.630177 0.133 Uiso 0.341(16) 1 calc R U P A 1
H62B H 0.687198 0.668557 0.656910 0.133 Uiso 0.341(16) 1 calc R U P A 1
C63 C 0.597(3) 0.7458(13) 0.7216(11) 0.110(3) Uani 0.341(16) 1 d D U P A 1
H63A H 0.668542 0.791104 0.737346 0.132 Uiso 0.341(16) 1 calc R U P A 1
H63B H 0.527075 0.781843 0.719737 0.132 Uiso 0.341(16) 1 calc R U P A 1
C64 C 0.585(4) 0.6745(14) 0.7583(7) 0.103(4) Uani 0.341(16) 1 d D U P A 1
H64A H 0.663245 0.667457 0.778356 0.123 Uiso 0.341(16) 1 calc R U P A 1
H64B H 0.534666 0.698430 0.786923 0.123 Uiso 0.341(16) 1 calc R U P A 1
C65 C 0.544(2) 0.586(2) 0.8759(11) 0.095(4) Uani 0.250(15) 1 d D U P B 1
H65A H 0.482171 0.565458 0.894342 0.114 Uiso 0.250(15) 1 calc R U P B 1
H65B H 0.518571 0.639294 0.861494 0.114 Uiso 0.250(15) 1 calc R U P B 1
C66 C 0.662(2) 0.619(3) 0.9197(10) 0.097(3) Uani 0.250(15) 1 d D U P B 1
H66A H 0.685630 0.687764 0.926604 0.116 Uiso 0.250(15) 1 calc R U P B 1
H66B H 0.654423 0.607433 0.956221 0.116 Uiso 0.250(15) 1 calc R U P B 1
C67 C 0.7555(19) 0.558(3) 0.8916(11) 0.098(3) Uani 0.250(15) 1 d D U P B 1
H67A H 0.782874 0.514549 0.913621 0.117 Uiso 0.250(15) 1 calc R U P B 1
H67B H 0.824323 0.599828 0.889882 0.117 Uiso 0.250(15) 1 calc R U P B 1
C68 C 0.6914(10) 0.501(3) 0.8303(10) 0.096(4) Uani 0.250(15) 1 d D U P B 1
H68A H 0.718606 0.528254 0.801847 0.115 Uiso 0.250(15) 1 calc R U P B 1
H68B H 0.708387 0.433649 0.821786 0.115 Uiso 0.250(15) 1 calc R U P B 1
C69 C 0.5838(7) 0.2683(5) 0.7070(4) 0.094(2) Uani 1 1 d . U . . .
H69A H 0.513912 0.228380 0.681545 0.113 Uiso 1 1 calc R U . . .
H69B H 0.588987 0.258238 0.744957 0.113 Uiso 1 1 calc R U . . .
C70 C 0.6911(8) 0.2430(7) 0.6841(4) 0.127(3) Uani 1 1 d . U . . .
H70A H 0.752933 0.235725 0.714470 0.153 Uiso 1 1 calc R U . . .
H70B H 0.674152 0.181804 0.653635 0.153 Uiso 1 1 calc R U . . .
C71 C 0.7323(6) 0.3174(6) 0.6614(4) 0.101(2) Uani 1 1 d . U . . .
H71A H 0.727622 0.292482 0.619767 0.122 Uiso 1 1 calc R U . . .
H71B H 0.815128 0.341623 0.679096 0.122 Uiso 1 1 calc R U . . .
C72 C 0.6542(6) 0.3944(5) 0.6748(3) 0.093(2) Uani 1 1 d . U . . .
H72A H 0.607593 0.400885 0.639460 0.112 Uiso 1 1 calc R U . . .
H72B H 0.701810 0.455791 0.695437 0.112 Uiso 1 1 calc R U . . .
C61A C 0.5169(17) 0.6060(8) 0.6644(4) 0.109(3) Uani 0.659(16) 1 d D U P A 2
H61C H 0.436385 0.582917 0.642557 0.130 Uiso 0.659(16) 1 calc R U P A 2
H61D H 0.573906 0.574503 0.641475 0.130 Uiso 0.659(16) 1 calc R U P A 2
C62A C 0.5385(14) 0.7133(9) 0.6767(6) 0.115(3) Uani 0.659(16) 1 d D U P A 2
H62C H 0.464801 0.743696 0.680472 0.138 Uiso 0.659(16) 1 calc R U P A 2
H62D H 0.573827 0.730593 0.646645 0.138 Uiso 0.659(16) 1 calc R U P A 2
C63A C 0.6292(14) 0.7425(9) 0.7360(6) 0.112(3) Uani 0.659(16) 1 d D U P A 2
H63C H 0.711528 0.747233 0.729723 0.135 Uiso 0.659(16) 1 calc R U P A 2
H63D H 0.614090 0.804208 0.760852 0.135 Uiso 0.659(16) 1 calc R U P A 2
C64A C 0.6060(18) 0.6604(9) 0.7629(5) 0.104(3) Uani 0.659(16) 1 d D U P A 2
H64C H 0.681323 0.637811 0.776161 0.125 Uiso 0.659(16) 1 calc R U P A 2
H64D H 0.566117 0.683140 0.795836 0.125 Uiso 0.659(16) 1 calc R U P A 2
C65A C 0.5414(8) 0.5591(9) 0.8846(3) 0.090(3) Uani 0.750(15) 1 d D U P B 2
H65C H 0.472566 0.526300 0.893141 0.107 Uiso 0.750(15) 1 calc R U P B 2
H65D H 0.523077 0.623971 0.884460 0.107 Uiso 0.750(15) 1 calc R U P B 2
C66A C 0.6496(9) 0.5651(10) 0.9301(4) 0.102(3) Uani 0.750(15) 1 d D U P B 2
H66C H 0.686225 0.631584 0.946430 0.123 Uiso 0.750(15) 1 calc R U P B 2
H66D H 0.627568 0.541583 0.961012 0.123 Uiso 0.750(15) 1 calc R U P B 2
C67A C 0.7340(9) 0.5027(10) 0.8998(4) 0.099(3) Uani 0.750(15) 1 d D U P B 2
H67C H 0.805081 0.541733 0.898001 0.119 Uiso 0.750(15) 1 calc R U P B 2
H67D H 0.758448 0.455520 0.919755 0.119 Uiso 0.750(15) 1 calc R U P B 2
C68A C 0.6655(10) 0.4534(9) 0.8405(4) 0.100(3) Uani 0.750(15) 1 d D U P B 2
H68C H 0.717218 0.451082 0.812090 0.119 Uiso 0.750(15) 1 calc R U P B 2
H68D H 0.636720 0.387381 0.837783 0.119 Uiso 0.750(15) 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
Y1 O1 2.113(3) . ?
Y1 O2 2.112(3) . ?
Y1 O3 2.122(3) . ?
Y1 O4 2.485(4) . ?
Y1 O5 2.488(3) . ?
Y1 O6 2.450(3) . ?
Si1 O1 1.600(3) . ?
Si1 C12 1.893(5) . ?
Si1 C13 1.891(5) . ?
Si1 C19 1.886(5) . ?
Si2 O2 1.594(3) . ?
Si2 C30 1.901(5) . ?
Si2 C31 1.893(5) . ?
Si2 C37 1.881(5) . ?
Si3 O3 1.589(3) . ?
Si3 C48 1.904(5) . ?
Si3 C49 1.867(5) . ?
Si3 C55 1.886(5) . ?
O4 C61 1.436(9) . ?
O4 C64 1.436(10) . ?
O4 C61A 1.441(8) . ?
O4 C64A 1.438(8) . ?
O5 C65 1.433(10) . ?
O5 C68 1.441(10) . ?
O5 C65A 1.432(7) . ?
O5 C68A 1.451(7) . ?
O6 C69 1.423(7) . ?
O6 C72 1.467(7) . ?
C1 C2 1.389(6) . ?
C1 C6 1.402(6) . ?
C1 C7 1.508(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(6) . ?
C3 C4 1.384(6) . ?
C3 C25 1.487(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(6) . ?
C5 C6 1.390(6) . ?
C5 C43 1.494(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(7) . ?
C7 C12 1.414(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.412(7) . ?
C13 C14 1.392(7) . ?
C13 C18 1.392(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(10) . ?
C17 H17 0.9300 . ?
C17 C18 1.375(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(7) . ?
C19 C24 1.401(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(6) . ?
C25 C30 1.410(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.397(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.420(6) . ?
C31 C32 1.399(7) . ?
C31 C36 1.387(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.356(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.363(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(7) . ?
C37 C42 1.397(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.379(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(8) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.384(7) . ?
C43 C48 1.413(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.366(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.366(8) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(8) . ?
C47 H47 0.9300 . ?
C47 C48 1.411(6) . ?
C49 C50 1.387(8) . ?
C49 C54 1.409(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.413(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.368(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.328(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.403(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.369(7) . ?
C55 C60 1.383(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.399(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.350(10) . ?
C58 H58 0.9300 . ?
C58 C59 1.376(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.385(8) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.531(10) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.556(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.553(10) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.534(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.532(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.534(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.441(10) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.424(10) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.458(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C61A H61C 0.9700 . ?
C61A H61D 0.9700 . ?
C61A C62A 1.491(9) . ?
C62A H62C 0.9700 . ?
C62A H62D 0.9700 . ?
C62A C63A 1.573(9) . ?
C63A H63C 0.9700 . ?
C63A H63D 0.9700 . ?
C63A C64A 1.535(8) . ?
C64A H64C 0.9700 . ?
C64A H64D 0.9700 . ?
C65A H65C 0.9700 . ?
C65A H65D 0.9700 . ?
C65A C66A 1.500(8) . ?
C66A H66C 0.9700 . ?
C66A H66D 0.9700 . ?
C66A C67A 1.490(8) . ?
C67A H67C 0.9700 . ?
C67A H67D 0.9700 . ?
C67A C68A 1.490(8) . ?
C68A H68C 0.9700 . ?
C68A H68D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O3 107.60(12) . . ?
O1 Y1 O4 86.32(13) . . ?
O1 Y1 O5 86.96(12) . . ?
O1 Y1 O6 159.10(13) . . ?
O2 Y1 O1 100.45(12) . . ?
O2 Y1 O3 101.98(12) . . ?
O2 Y1 O4 165.14(13) . . ?
O2 Y1 O5 88.41(13) . . ?
O2 Y1 O6 91.08(12) . . ?
O3 Y1 O4 88.33(13) . . ?
O3 Y1 O5 159.93(12) . . ?
O3 Y1 O6 86.67(12) . . ?
O4 Y1 O5 78.68(13) . . ?
O6 Y1 O4 78.74(13) . . ?
O6 Y1 O5 75.90(12) . . ?
O1 Si1 C12 112.52(19) . . ?
O1 Si1 C13 110.1(2) . . ?
O1 Si1 C19 112.8(2) . . ?
C13 Si1 C12 108.5(2) . . ?
C19 Si1 C12 107.7(2) . . ?
C19 Si1 C13 104.9(2) . . ?
O2 Si2 C30 114.34(19) . . ?
O2 Si2 C31 108.6(2) . . ?
O2 Si2 C37 111.25(19) . . ?
C31 Si2 C30 106.8(2) . . ?
C37 Si2 C30 107.5(2) . . ?
C37 Si2 C31 108.1(2) . . ?
O3 Si3 C48 114.58(19) . . ?
O3 Si3 C49 110.2(2) . . ?
O3 Si3 C55 109.4(2) . . ?
C49 Si3 C48 107.8(2) . . ?
C49 Si3 C55 109.6(2) . . ?
C55 Si3 C48 105.1(2) . . ?
Si1 O1 Y1 177.0(2) . . ?
Si2 O2 Y1 176.5(2) . . ?
Si3 O3 Y1 176.2(2) . . ?
C61 O4 Y1 121.4(9) . . ?
C64 O4 Y1 126.9(10) . . ?
C64 O4 C61 110.5(11) . . ?
C61A O4 Y1 125.6(6) . . ?
C64A O4 Y1 123.0(6) . . ?
C64A O4 C61A 109.5(7) . . ?
C65 O5 Y1 117.2(10) . . ?
C65 O5 C68 110.4(12) . . ?
C68 O5 Y1 126.0(9) . . ?
C65A O5 Y1 122.6(4) . . ?
C65A O5 C68A 105.5(6) . . ?
C68A O5 Y1 125.0(4) . . ?
C69 O6 Y1 124.7(3) . . ?
C69 O6 C72 106.8(5) . . ?
C72 O6 Y1 124.7(3) . . ?
C2 C1 C6 118.2(4) . . ?
C2 C1 C7 122.0(4) . . ?
C6 C1 C7 119.8(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C25 121.1(4) . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 C25 120.5(4) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.4(4) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 C43 121.6(4) . . ?
C6 C5 C43 120.0(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C1 117.9(5) . . ?
C8 C7 C12 120.0(5) . . ?
C12 C7 C1 122.1(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.5(6) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 Si1 124.1(3) . . ?
C11 C12 Si1 119.4(4) . . ?
C11 C12 C7 116.3(4) . . ?
C14 C13 Si1 123.5(4) . . ?
C18 C13 Si1 120.3(4) . . ?
C18 C13 C14 115.9(5) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(7) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(7) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 118.8 . . ?
C17 C18 C13 122.4(6) . . ?
C17 C18 H18 118.8 . . ?
C20 C19 Si1 120.6(4) . . ?
C20 C19 C24 116.8(5) . . ?
C24 C19 Si1 122.6(4) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(6) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.4(6) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(6) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.7(6) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C3 118.7(4) . . ?
C26 C25 C30 119.9(4) . . ?
C30 C25 C3 121.3(4) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 121.9(5) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.9(5) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.5(5) . . ?
C30 C29 H29 118.8 . . ?
C25 C30 Si2 126.2(3) . . ?
C25 C30 C29 116.8(4) . . ?
C29 C30 Si2 116.9(4) . . ?
C32 C31 Si2 121.7(4) . . ?
C36 C31 Si2 121.5(4) . . ?
C36 C31 C32 116.1(5) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(6) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(7) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.7(6) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 Si2 123.8(4) . . ?
C38 C37 C42 115.7(5) . . ?
C42 C37 Si2 120.4(4) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 C37 122.6(5) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(6) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(6) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(6) . . ?
C42 C41 H41 120.4 . . ?
C37 C42 H42 118.8 . . ?
C41 C42 C37 122.4(5) . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C5 118.4(4) . . ?
C44 C43 C48 120.0(4) . . ?
C48 C43 C5 121.6(4) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.9(5) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(5) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.6(5) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 Si3 125.6(3) . . ?
C47 C48 Si3 117.7(4) . . ?
C47 C48 C43 116.7(4) . . ?
C50 C49 Si3 121.0(4) . . ?
C50 C49 C54 116.1(5) . . ?
C54 C49 Si3 122.8(4) . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.6(6) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 120.3 . . ?
C52 C51 C50 119.5(7) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(7) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.0(7) . . ?
C54 C53 H53 119.5 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.0(7) . . ?
C53 C54 H54 119.5 . . ?
C56 C55 Si3 120.0(4) . . ?
C56 C55 C60 116.0(5) . . ?
C60 C55 Si3 123.6(4) . . ?
C55 C56 H56 118.6 . . ?
C55 C56 C57 122.7(6) . . ?
C57 C56 H56 118.6 . . ?
C56 C57 H57 120.6 . . ?
C58 C57 C56 118.8(7) . . ?
C58 C57 H57 120.6 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(7) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 120.8 . . ?
C58 C59 C60 118.3(7) . . ?
C60 C59 H59 120.8 . . ?
C55 C60 C59 122.9(6) . . ?
C55 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
O4 C61 H61A 110.0 . . ?
O4 C61 H61B 110.0 . . ?
O4 C61 C62 108.6(10) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.0 . . ?
C62 C61 H61B 110.0 . . ?
C61 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
C61 C62 C63 103.2(10) . . ?
H62A C62 H62B 109.1 . . ?
C63 C62 H62A 111.1 . . ?
C63 C62 H62B 111.1 . . ?
C62 C63 H63A 111.2 . . ?
C62 C63 H63B 111.2 . . ?
H63A C63 H63B 109.1 . . ?
C64 C63 C62 102.9(11) . . ?
C64 C63 H63A 111.2 . . ?
C64 C63 H63B 111.2 . . ?
O4 C64 C63 106.7(11) . . ?
O4 C64 H64A 110.4 . . ?
O4 C64 H64B 110.4 . . ?
C63 C64 H64A 110.4 . . ?
C63 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
O5 C65 H65A 110.0 . . ?
O5 C65 H65B 110.0 . . ?
O5 C65 C66 108.4(11) . . ?
H65A C65 H65B 108.4 . . ?
C66 C65 H65A 110.0 . . ?
C66 C65 H65B 110.0 . . ?
C65 C66 H66A 110.7 . . ?
C65 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
C67 C66 C65 105.1(10) . . ?
C67 C66 H66A 110.7 . . ?
C67 C66 H66B 110.7 . . ?
C66 C67 H67A 110.5 . . ?
C66 C67 H67B 110.5 . . ?
C66 C67 C68 106.0(10) . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 H67A 110.5 . . ?
C68 C67 H67B 110.5 . . ?
O5 C68 C67 107.0(11) . . ?
O5 C68 H68A 110.3 . . ?
O5 C68 H68B 110.3 . . ?
C67 C68 H68A 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.6 . . ?
O6 C69 H69A 110.3 . . ?
O6 C69 H69B 110.3 . . ?
O6 C69 C70 107.2(6) . . ?
H69A C69 H69B 108.5 . . ?
C70 C69 H69A 110.3 . . ?
C70 C69 H69B 110.3 . . ?
C69 C70 H70A 109.8 . . ?
C69 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
C71 C70 C69 109.4(6) . . ?
C71 C70 H70A 109.8 . . ?
C71 C70 H70B 109.8 . . ?
C70 C71 H71A 110.4 . . ?
C70 C71 H71B 110.4 . . ?
C70 C71 C72 106.6(6) . . ?
H71A C71 H71B 108.6 . . ?
C72 C71 H71A 110.4 . . ?
C72 C71 H71B 110.4 . . ?
O6 C72 H72A 110.3 . . ?
O6 C72 H72B 110.3 . . ?
C71 C72 O6 107.3(6) . . ?
C71 C72 H72A 110.3 . . ?
C71 C72 H72B 110.3 . . ?
H72A C72 H72B 108.5 . . ?
O4 C61A H61C 110.0 . . ?
O4 C61A H61D 110.0 . . ?
O4 C61A C62A 108.5(7) . . ?
H61C C61A H61D 108.4 . . ?
C62A C61A H61C 110.0 . . ?
C62A C61A H61D 110.0 . . ?
C61A C62A H62C 111.4 . . ?
C61A C62A H62D 111.4 . . ?
C61A C62A C63A 101.8(8) . . ?
H62C C62A H62D 109.3 . . ?
C63A C62A H62C 111.4 . . ?
C63A C62A H62D 111.4 . . ?
C62A C63A H63C 110.8 . . ?
C62A C63A H63D 110.8 . . ?
H63C C63A H63D 108.9 . . ?
C64A C63A C62A 104.7(7) . . ?
C64A C63A H63C 110.8 . . ?
C64A C63A H63D 110.8 . . ?
O4 C64A C63A 107.2(7) . . ?
O4 C64A H64C 110.3 . . ?
O4 C64A H64D 110.3 . . ?
C63A C64A H64C 110.3 . . ?
C63A C64A H64D 110.3 . . ?
H64C C64A H64D 108.5 . . ?
O5 C65A H65C 109.7 . . ?
O5 C65A H65D 109.7 . . ?
O5 C65A C66A 109.7(6) . . ?
H65C C65A H65D 108.2 . . ?
C66A C65A H65C 109.7 . . ?
C66A C65A H65D 109.7 . . ?
C65A C66A H66C 110.6 . . ?
C65A C66A H66D 110.6 . . ?
H66C C66A H66D 108.8 . . ?
C67A C66A C65A 105.6(6) . . ?
C67A C66A H66C 110.6 . . ?
C67A C66A H66D 110.6 . . ?
C66A C67A H67C 110.7 . . ?
C66A C67A H67D 110.7 . . ?
H67C C67A H67D 108.8 . . ?
C68A C67A C66A 105.4(6) . . ?
C68A C67A H67C 110.7 . . ?
C68A C67A H67D 110.7 . . ?
O5 C68A C67A 108.8(6) . . ?
O5 C68A H68C 109.9 . . ?
O5 C68A H68D 109.9 . . ?
C67A C68A H68C 109.9 . . ?
C67A C68A H68D 109.9 . . ?
H68C C68A H68D 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
Y1 O4 C61 C62 171.2(17) . . . . ?
Y1 O4 C64 C63 -152.2(14) . . . . ?
Y1 O4 C61A C62A 141.2(9) . . . . ?
Y1 O4 C64A C63A -158.6(9) . . . . ?
Y1 O5 C65 C66 -168(2) . . . . ?
Y1 O5 C68 C67 169.2(17) . . . . ?
Y1 O5 C65A C66A 170.9(7) . . . . ?
Y1 O5 C68A C67A -174.8(6) . . . . ?
Y1 O6 C69 C70 175.6(5) . . . . ?
Y1 O6 C72 C71 -172.8(5) . . . . ?
Si1 C13 C14 C15 -174.7(5) . . . . ?
Si1 C13 C18 C17 174.2(5) . . . . ?
Si1 C19 C20 C21 178.3(5) . . . . ?
Si1 C19 C24 C23 -178.3(4) . . . . ?
Si2 C31 C32 C33 -171.8(5) . . . . ?
Si2 C31 C36 C35 171.3(4) . . . . ?
Si2 C37 C38 C39 177.7(5) . . . . ?
Si2 C37 C42 C41 -176.2(4) . . . . ?
Si3 C49 C50 C51 -176.5(5) . . . . ?
Si3 C49 C54 C53 177.4(5) . . . . ?
Si3 C55 C56 C57 -174.9(5) . . . . ?
Si3 C55 C60 C59 172.9(5) . . . . ?
O1 Si1 C12 C7 39.4(5) . . . . ?
O1 Si1 C12 C11 -135.2(4) . . . . ?
O1 Si1 C13 C14 74.6(5) . . . . ?
O1 Si1 C13 C18 -98.8(5) . . . . ?
O1 Si1 C19 C20 -173.8(4) . . . . ?
O1 Si1 C19 C24 4.1(5) . . . . ?
O2 Si2 C31 C32 76.9(5) . . . . ?
O2 Si2 C31 C36 -94.1(4) . . . . ?
O2 Si2 C37 C38 170.5(4) . . . . ?
O2 Si2 C37 C42 -11.6(4) . . . . ?
O3 Si3 C49 C50 -12.0(5) . . . . ?
O3 Si3 C49 C54 171.3(4) . . . . ?
O3 Si3 C55 C56 72.1(5) . . . . ?
O3 Si3 C55 C60 -100.6(5) . . . . ?
O4 C61 C62 C63 -20(3) . . . . ?
O4 C61A C62A C63A 29.2(17) . . . . ?
O5 C65 C66 C67 5(4) . . . . ?
O5 C65A C66A C67A -7.1(13) . . . . ?
O6 C69 C70 C71 -13.5(10) . . . . ?
C1 C2 C3 C4 -4.5(6) . . . . ?
C1 C2 C3 C25 178.7(4) . . . . ?
C1 C7 C8 C9 179.2(5) . . . . ?
C1 C7 C12 Si1 7.4(6) . . . . ?
C1 C7 C12 C11 -177.9(4) . . . . ?
C2 C1 C6 C5 -1.5(6) . . . . ?
C2 C1 C7 C8 -128.2(5) . . . . ?
C2 C1 C7 C12 52.5(6) . . . . ?
C2 C3 C4 C5 2.6(6) . . . . ?
C2 C3 C25 C26 57.3(6) . . . . ?
C2 C3 C25 C30 -125.7(5) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C3 C4 C5 C43 -175.5(4) . . . . ?
C3 C25 C26 C27 175.9(5) . . . . ?
C3 C25 C30 Si2 6.4(7) . . . . ?
C3 C25 C30 C29 -175.7(4) . . . . ?
C4 C3 C25 C26 -119.4(5) . . . . ?
C4 C3 C25 C30 57.6(6) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C5 C43 C44 54.0(6) . . . . ?
C4 C5 C43 C48 -127.0(5) . . . . ?
C5 C43 C44 C45 176.0(5) . . . . ?
C5 C43 C48 Si3 5.1(6) . . . . ?
C5 C43 C48 C47 -176.7(4) . . . . ?
C6 C1 C2 C3 4.0(6) . . . . ?
C6 C1 C7 C8 49.4(6) . . . . ?
C6 C1 C7 C12 -129.9(5) . . . . ?
C6 C5 C43 C44 -121.2(5) . . . . ?
C6 C5 C43 C48 57.8(6) . . . . ?
C7 C1 C2 C3 -178.4(4) . . . . ?
C7 C1 C6 C5 -179.2(4) . . . . ?
C7 C8 C9 C10 -0.5(10) . . . . ?
C8 C7 C12 Si1 -171.9(4) . . . . ?
C8 C7 C12 C11 2.8(7) . . . . ?
C8 C9 C10 C11 1.0(11) . . . . ?
C9 C10 C11 C12 0.4(10) . . . . ?
C10 C11 C12 Si1 172.6(5) . . . . ?
C10 C11 C12 C7 -2.4(8) . . . . ?
C12 Si1 C13 C14 -49.0(5) . . . . ?
C12 Si1 C13 C18 137.6(4) . . . . ?
C12 Si1 C19 C20 -49.1(5) . . . . ?
C12 Si1 C19 C24 128.9(4) . . . . ?
C12 C7 C8 C9 -1.5(8) . . . . ?
C13 Si1 C12 C7 161.5(4) . . . . ?
C13 Si1 C12 C11 -13.1(5) . . . . ?
C13 Si1 C19 C20 66.4(5) . . . . ?
C13 Si1 C19 C24 -115.7(4) . . . . ?
C13 C14 C15 C16 1.2(11) . . . . ?
C14 C13 C18 C17 0.3(9) . . . . ?
C14 C15 C16 C17 -0.5(13) . . . . ?
C15 C16 C17 C18 -0.3(13) . . . . ?
C16 C17 C18 C13 0.4(11) . . . . ?
C18 C13 C14 C15 -1.1(9) . . . . ?
C19 Si1 C12 C7 -85.5(4) . . . . ?
C19 Si1 C12 C11 100.0(4) . . . . ?
C19 Si1 C13 C14 -163.9(5) . . . . ?
C19 Si1 C13 C18 22.8(5) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C20 C19 C24 C23 -0.2(8) . . . . ?
C20 C21 C22 C23 0.6(10) . . . . ?
C21 C22 C23 C24 -0.6(10) . . . . ?
C22 C23 C24 C19 0.4(9) . . . . ?
C24 C19 C20 C21 0.3(8) . . . . ?
C25 C3 C4 C5 179.4(4) . . . . ?
C25 C26 C27 C28 -0.2(9) . . . . ?
C26 C25 C30 Si2 -176.7(4) . . . . ?
C26 C25 C30 C29 1.3(7) . . . . ?
C26 C27 C28 C29 1.5(9) . . . . ?
C27 C28 C29 C30 -1.4(9) . . . . ?
C28 C29 C30 Si2 178.1(5) . . . . ?
C28 C29 C30 C25 0.0(8) . . . . ?
C30 Si2 C31 C32 -46.8(5) . . . . ?
C30 Si2 C31 C36 142.2(4) . . . . ?
C30 Si2 C37 C38 -63.6(5) . . . . ?
C30 Si2 C37 C42 114.3(4) . . . . ?
C30 C25 C26 C27 -1.2(8) . . . . ?
C31 Si2 C37 C38 51.4(5) . . . . ?
C31 Si2 C37 C42 -130.7(4) . . . . ?
C31 C32 C33 C34 0.2(11) . . . . ?
C32 C31 C36 C35 -0.2(8) . . . . ?
C32 C33 C34 C35 0.5(11) . . . . ?
C33 C34 C35 C36 -1.0(11) . . . . ?
C34 C35 C36 C31 0.9(9) . . . . ?
C36 C31 C32 C33 -0.3(9) . . . . ?
C37 Si2 C31 C32 -162.3(5) . . . . ?
C37 Si2 C31 C36 26.7(5) . . . . ?
C37 C38 C39 C40 -0.9(9) . . . . ?
C38 C37 C42 C41 1.8(8) . . . . ?
C38 C39 C40 C41 0.7(10) . . . . ?
C39 C40 C41 C42 0.8(10) . . . . ?
C40 C41 C42 C37 -2.1(9) . . . . ?
C42 C37 C38 C39 -0.3(8) . . . . ?
C43 C5 C6 C1 175.1(4) . . . . ?
C43 C44 C45 C46 1.3(8) . . . . ?
C44 C43 C48 Si3 -176.0(4) . . . . ?
C44 C43 C48 C47 2.2(7) . . . . ?
C44 C45 C46 C47 1.1(9) . . . . ?
C45 C46 C47 C48 -1.7(8) . . . . ?
C46 C47 C48 Si3 178.4(4) . . . . ?
C46 C47 C48 C43 0.0(7) . . . . ?
C48 Si3 C49 C50 113.7(4) . . . . ?
C48 Si3 C49 C54 -63.0(5) . . . . ?
C48 Si3 C55 C56 -51.4(5) . . . . ?
C48 Si3 C55 C60 136.0(5) . . . . ?
C48 C43 C44 C45 -2.9(7) . . . . ?
C49 Si3 C55 C56 -167.0(4) . . . . ?
C49 Si3 C55 C60 20.4(5) . . . . ?
C49 C50 C51 C52 -0.3(10) . . . . ?
C50 C49 C54 C53 0.5(9) . . . . ?
C50 C51 C52 C53 -0.8(11) . . . . ?
C51 C52 C53 C54 1.7(12) . . . . ?
C52 C53 C54 C49 -1.6(11) . . . . ?
C54 C49 C50 C51 0.4(8) . . . . ?
C55 Si3 C49 C50 -132.5(4) . . . . ?
C55 Si3 C49 C54 50.8(5) . . . . ?
C55 C56 C57 C58 3.8(11) . . . . ?
C56 C55 C60 C59 0.0(9) . . . . ?
C56 C57 C58 C59 -4.1(12) . . . . ?
C57 C58 C59 C60 2.5(12) . . . . ?
C58 C59 C60 C55 -0.4(11) . . . . ?
C60 C55 C56 C57 -1.7(9) . . . . ?
C61 O4 C64 C63 15(3) . . . . ?
C61 C62 C63 C64 27(3) . . . . ?
C62 C63 C64 O4 -26(3) . . . . ?
C64 O4 C61 C62 3(4) . . . . ?
C65 O5 C68 C67 18(3) . . . . ?
C65 C66 C67 C68 6(4) . . . . ?
C66 C67 C68 O5 -15(3) . . . . ?
C68 O5 C65 C66 -15(4) . . . . ?
C69 O6 C72 C71 -14.0(8) . . . . ?
C69 C70 C71 C72 4.7(11) . . . . ?
C70 C71 C72 O6 5.7(9) . . . . ?
C72 O6 C69 C70 16.7(8) . . . . ?
C61A O4 C64A C63A 6.7(17) . . . . ?
C61A C62A C63A C64A -24.2(17) . . . . ?
C62A C63A C64A O4 11.5(18) . . . . ?
C64A O4 C61A C62A -23.6(17) . . . . ?
C65A O5 C68A C67A -23.4(13) . . . . ?
C65A C66A C67A C68A -7.1(13) . . . . ?
C66A C67A C68A O5 19.0(13) . . . . ?
C68A O5 C65A C66A 18.7(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 186 electrons were 
found in a volume of 918Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C7H8] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.080 0.000 -0.080 918.5 186.2 '4 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_4                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: The missing FCF reflections below theta(min) were caused by
 the high beamstop theta(min) limit set.
;
# end Validation Reply Form
