# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ah557
_database_code_depnum_ccdc_archive 'CCDC 2291801'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H84 Ce O10 Si4, 3.5(C7 H8)'
_chemical_formula_sum            'C90.50 H112 Ce O10 Si4'
_chemical_formula_weight         1612.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C89.50 H112 Ce O11 Si4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   14.49307(15)
_cell_length_b                   14.67810(14)
_cell_length_c                   20.2591(3)
_cell_angle_alpha                89.6876(9)
_cell_angle_beta                 88.7540(10)
_cell_angle_gamma                89.3655(8)
_cell_volume                     4308.40(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31377
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.2270
_cell_measurement_theta_min      2.9700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.052
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.75a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1698
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0075
0 0 1 0.0075
1 0 0 0.0363
-1 0 0 0.0818
0 -1 0 0.0811
0 1 0 0.0926
-1 1 0 0.0591

_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.015
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 -1.0000 0.0015 0.0760 0.0015
-0.0000 -0.0000 1.0000 -0.0015 -0.0760 -0.0015
1.0000 -0.0000 0.0000 0.0401 -0.0004 0.0985
-1.0000 0.0000 -0.0000 -0.0401 0.0004 -0.0985
-0.0000 -1.0000 -0.0000 0.0976 -0.0017 -0.0385
0.0000 1.0000 0.0000 -0.0976 0.0017 0.0385
-1.0000 1.0000 -0.0000 -0.1377 0.0021 -0.0600

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69611
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.677
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  72.00   0.50    1.00    --   66.10-125.00 150.00   78
  2  ω     35.00  66.00   0.50    1.00    --   66.10-125.00  90.00   62
  3  ω     36.00  72.00   0.50    1.00    --   66.10  15.00  60.00   72
  4  ω     83.00 111.00   0.50    1.00    --   66.10  15.00  60.00   56
  5  ω     28.00  73.00   0.50    1.00    --   66.10 -95.00 -30.00   90
  6  ω   -104.00 -79.00   0.50    1.00    --  -67.15   0.00-120.00   50
  7  ω    -72.00 -36.00   0.50    1.00    --  -67.15 125.00 -30.00   72
  8  ω   -100.00 -74.00   0.50    1.00    --  -67.15   0.00-180.00   52
  9  ω   -100.00 -74.00   0.50    1.00    --  -67.15   0.00 -30.00   52
 10  ω   -107.00 -82.00   0.50    1.00    --  -69.26   0.00   0.00   50
 11  ω    -96.00 -60.00   0.50    1.00    --  -69.26 125.00-180.00   72
 12  ω   -106.00 -73.00   0.50    1.00    --  -69.26   0.00  90.00   66
 13  ω   -101.00 -75.00   0.50    1.00    --  -69.26   0.00-120.00   52
 14  ω    -99.00 -62.00   0.50    1.00    --  -69.26 -15.00 120.00   74
 15  ω    -98.00 -44.00   0.50    1.00    --  -69.26 -15.00-150.00  108
 16  ω    -56.00 -27.00   0.50    1.00    --  -69.26 125.00-180.00   58
 17  ω     39.00  78.00   0.50    1.00    --   69.47 -95.00   0.00   78
 18  ω     32.00  58.00   0.50    1.00    --   69.47 -95.00-150.00   52
 19  ω     32.00  57.00   0.50    1.00    --   69.47 -95.00  90.00   50
 20  ω     50.00  75.00   0.50    1.00    --   69.47  15.00 -90.00   50
 21  ω     35.00  78.00   0.50    1.00    --   69.47 -95.00 150.00   86
 22  ω     32.00  75.00   0.50    1.00    --   69.47 -95.00  60.00   86
 23  ω     40.00  66.00   0.50    1.00    --   69.47 -95.00 120.00   52
 24  ω     43.00  99.00   0.50    1.00    --   69.47  15.00-180.00  112
 25  ω     35.00  68.00   0.50    1.00    --   69.47 -95.00-120.00   66
 26  ω     34.00  64.00   0.50    1.00    --   69.47 -95.00 -60.00   60
 27  ω    -70.00 -34.00   0.50    1.00    --  -74.76 141.00-147.18   72
 28  ω   -112.00 -84.00   0.50    1.00    --  -74.76 141.00-147.18   56
 29  ω    -90.00 -48.00   0.50    1.00    --  -74.76 105.00 144.58   84
 30  ω    -76.00 -36.00   0.50    1.00    --  -74.76 147.00 -96.34   80
 31  ω   -116.00 -85.00   0.50    1.00    --  -74.76 147.00 -96.34   62
 32  ω   -112.00 -34.00   0.50    1.00    --  -74.76 142.00  15.22  156
 33  ω     79.00 105.00   0.50    1.00    --   78.01-125.00 -60.00   52
 34  ω     47.00  75.00   0.50    1.00    --   78.01-125.00 -60.00   56
 35  ω     80.00 105.00   0.50    1.00    --   78.01-125.00-180.00   50
 36  ω     62.00  87.00   0.50    1.00    --   78.01 -95.00-120.00   50
 37  ω     41.00  66.00   0.50    1.00    --   78.01-125.00-180.00   50
 38  ω     69.00 105.00   0.50    1.00    --   78.01-125.00-120.00   72
 39  ω     45.00 105.00   0.50    1.00    --   78.01-125.00  60.00  120
 40  ω     36.00  62.00   0.50    1.00    --   78.01-125.00-120.00   52
 41  ω     75.00 105.00   0.50    1.00    --   78.01-125.00 150.00   60
 42  ω     80.00 105.00   0.50    1.00    --   78.01-125.00 -30.00   50
 43  ω     51.00 114.00   0.50    1.00    --   78.01  15.00 150.00  126
 44  ω     40.00  65.00   0.50    1.00    --   78.01-125.00 -30.00   50
 45  ω     78.00 105.00   0.50    1.00    --   78.01-125.00-150.00   54
 46  ω     49.00 103.00   0.50    1.00    --   78.01  15.00 -60.00  108
 47  ω     45.00  71.00   0.50    1.00    --   78.01-125.00-150.00   52
 48  ω     80.00 105.00   0.50    1.00    --   78.01-125.00  30.00   50
 49  ω     52.00 123.00   0.50    1.00    --   78.01  15.00-150.00  142
 50  ω     80.00 105.00   0.50    1.00    --   78.01-125.00 120.00   50
 51  ω     80.00 105.00   0.50    1.00    --   78.01-125.00   0.00   50
 52  ω     70.00 121.00   0.50    1.00    --   78.01  15.00  60.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0400917000
_diffrn_orient_matrix_UB_12      -0.0976301000
_diffrn_orient_matrix_UB_13      -0.0014640000
_diffrn_orient_matrix_UB_21      -0.0003755000
_diffrn_orient_matrix_UB_22      0.0016802000
_diffrn_orient_matrix_UB_23      -0.0760334000
_diffrn_orient_matrix_UB_31      0.0984792000
_diffrn_orient_matrix_UB_32      0.0385105000
_diffrn_orient_matrix_UB_33      -0.0014749000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15368
_reflns_number_total             16949
_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       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         16949
_refine_ls_number_restraints     1139
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.050
_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)+(0.0483P)²+3.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C94A-C88A
 1.5 with sigma of 0.02
 C74B-C80B
 1.5 with sigma of 0.02
 C81B-C87B
 1.5 with sigma of 0.02
 C74A-C80A
 1.5 with sigma of 0.02
 C88B-C94B
 1.5 with sigma of 0.02
 C81A-C87A
 1.5 with sigma of 0.02
 C73-C67
 1.5 with sigma of 0.02
 C86A-C87A \\sim C87A-C82A
 with sigma of 0.02
 C38A-C37 \\sim C39B-C37 \\sim C40A-C37 \\sim C38B-C37 \\sim C39A-C37 \\sim
C40B-C37
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\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 C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38A \\sim C38B \\sim C39A \\sim
C39B \\sim C40A \\sim C40B \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45
\\sim C46 \\sim C47 \\sim C48 \\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 C61
\\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69
\\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74A \\sim C75A \\sim C76A \\sim
C77A \\sim C78A \\sim C79A \\sim C80A \\sim C74B \\sim C79B \\sim C78B \\sim
C77B \\sim C76B \\sim C75B \\sim C80B \\sim C81A \\sim C82A \\sim C83A \\sim
C84A \\sim C85A \\sim C86A \\sim C87A \\sim C81B \\sim C86B \\sim C85B \\sim
C84B \\sim C83B \\sim C82B \\sim C87B \\sim C88A \\sim C93A \\sim C92A \\sim
C91A \\sim C90A \\sim C89A \\sim C94A \\sim C89B \\sim C88B \\sim C93B \\sim
C92B \\sim C91B \\sim C90B \\sim C94B: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Others
 Sof(C74B)=Sof(C79B)=Sof(H79B)=Sof(C78B)=Sof(H78B)=Sof(C77B)=Sof(H77B)=
 Sof(C76B)=Sof(H76B)=Sof(C75B)=Sof(H75B)=Sof(C80B)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=1-FVAR(1)
 Sof(C74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(H76A)=Sof(C77A)=Sof(H77A)=
 Sof(C78A)=Sof(H78A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=Sof(H80B)=
 Sof(H80C)=FVAR(1)
 Sof(C81B)=Sof(C86B)=Sof(H86B)=Sof(C85B)=Sof(H85B)=Sof(C84B)=Sof(H84B)=
 Sof(C83B)=Sof(H83B)=Sof(C82B)=Sof(H82B)=Sof(C87B)=Sof(H87D)=Sof(H87E)=
 Sof(H87F)=1-FVAR(2)
 Sof(C81A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(H84A)=
 Sof(C85A)=Sof(H85A)=Sof(C86A)=Sof(H86A)=Sof(C87A)=Sof(H87A)=Sof(H87B)=
 Sof(H87C)=FVAR(2)
 Sof(C89B)=Sof(H89B)=Sof(C88B)=Sof(C93B)=Sof(H93B)=Sof(C92B)=Sof(H92B)=
 Sof(C91B)=Sof(H91B)=Sof(C90B)=Sof(H90B)=Sof(C94B)=Sof(H94D)=Sof(H94E)=
 Sof(H94F)=1-FVAR(3)
 Sof(C88A)=Sof(C93A)=Sof(H93A)=Sof(C92A)=Sof(H92A)=Sof(C91A)=Sof(H91A)=
 Sof(C90A)=Sof(H90A)=Sof(C89A)=Sof(H89A)=Sof(C94A)=Sof(H94A)=Sof(H94B)=
 Sof(H94C)=FVAR(3)
 Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39B)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(4)
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(4)
 Fixed Sof: C67(0.5) C68(0.5) H68(0.5) C69(0.5) H69(0.5) C70(0.5) H70(0.5)
 C71(0.5) H71(0.5) C72(0.5) H72(0.5) C73(0.5) H73A(0.5) H73B(0.5) H73C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C68(H68),
  C69(H69), C70(H70), C71(H71), C72(H72), C75A(H75A), C76A(H76A), C77A(H77A),
 C78A(H78A), C79A(H79A), C79B(H79B), C78B(H78B), C77B(H77B), C76B(H76B),
 C75B(H75B), C82A(H82A), C83A(H83A), C84A(H84A), C85A(H85A), C86A(H86A),
 C86B(H86B), C85B(H85B), C84B(H84B), C83B(H83B), C82B(H82B), C93A(H93A),
 C92A(H92A), C91A(H91A), C90A(H90A), C89A(H89A), C89B(H89B), C93B(H93B),
 C92B(H92B), C91B(H91B), C90B(H90B)
5.b Fitted hexagon refined as free rotating group:
 C67(C68,C69,C70,C71,C72), C74A(C75A,C76A,C77A,C78A,C79A), C74B(C79B,C78B,C77B,
 C76B,C75B), C81A(C82A,C83A,C84A,C85A,C86A), C81B(C86B,C85B,C84B,C83B,C82B),
 C88A(C93A,C92A,C91A,C90A,C89A), C89B(C88B,C93B,C92B,C91B,C90B)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F),
 C39A(H39A,H39B,H39C), C39B(H39D,H39E,H39F), C40A(H40A,H40B,H40C), C40B(H40D,
 H40E,H40F), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C73(H73A,H73B,
 H73C), C80A(H80A,H80B,H80C), C80B(H80D,H80E,H80F), C87A(H87A,H87B,H87C),
 C87B(H87D,H87E,H87F), C94A(H94A,H94B,H94C), C94B(H94D,H94E,H94F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.24689(2) 0.26189(2) 0.71253(2) 0.02237(5) Uani 1 1 d . . . . .
Si1 Si 0.17872(5) 0.16964(5) 0.87388(3) 0.02782(15) Uani 1 1 d . . . . .
Si2 Si 0.48744(5) 0.22562(5) 0.65998(4) 0.03043(16) Uani 1 1 d . . . . .
Si3 Si 0.16327(5) 0.49358(4) 0.68511(3) 0.02497(14) Uani 1 1 d . . . . .
Si4 Si 0.11529(5) 0.12205(5) 0.59602(4) 0.02830(15) Uani 1 1 d . . . . .
O1 O 0.19920(13) 0.18981(13) 0.79607(9) 0.0311(4) Uani 1 1 d . . . . .
O2 O 0.12563(14) 0.07456(13) 0.88696(9) 0.0355(4) Uani 1 1 d . . . . .
O3 O 0.11731(12) 0.24996(13) 0.90890(10) 0.0327(4) Uani 1 1 d . . . . .
O4 O 0.37643(12) 0.23780(13) 0.66543(10) 0.0335(4) Uani 1 1 d . . . . .
O5 O 0.52359(13) 0.18479(13) 0.58976(10) 0.0358(4) Uani 1 1 d . . . . .
O6 O 0.52773(14) 0.15976(13) 0.71721(11) 0.0394(5) Uani 1 1 d . . . . .
O7 O 0.17594(12) 0.38437(12) 0.69227(9) 0.0284(4) Uani 1 1 d . . . . .
O8 O 0.24957(12) 0.54017(13) 0.64536(9) 0.0306(4) Uani 1 1 d . . . . .
O9 O 0.07090(12) 0.52204(12) 0.64586(9) 0.0295(4) Uani 1 1 d . . . . .
O10 O 0.17562(13) 0.18385(13) 0.64560(9) 0.0339(4) Uani 1 1 d . . . . .
C1 C 0.29117(19) 0.16681(19) 0.91740(14) 0.0319(6) Uani 1 1 d . U . . .
C2 C 0.3055(2) 0.0986(2) 0.96437(16) 0.0422(7) Uani 1 1 d . U . . .
H2 H 0.255966 0.059134 0.975686 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3891(2) 0.0861(2) 0.99512(18) 0.0516(8) Uani 1 1 d . U . . .
H3 H 0.396245 0.039013 1.027004 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4618(2) 0.1424(3) 0.97924(18) 0.0511(8) Uani 1 1 d . U . . .
H4 H 0.519476 0.134016 1.000004 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4509(2) 0.2111(2) 0.93314(16) 0.0409(7) Uani 1 1 d . U . . .
H5 H 0.501218 0.249713 0.922364 0.049 Uiso 1 1 calc R U . . .
C6 C 0.36641(18) 0.22454(19) 0.90209(14) 0.0317(5) Uani 1 1 d . U . . .
C7 C 0.35991(17) 0.30090(18) 0.85349(13) 0.0273(5) Uani 1 1 d . U . . .
C8 C 0.28686(17) 0.36541(17) 0.85688(13) 0.0256(5) Uani 1 1 d . U . . .
H8 H 0.238311 0.357456 0.888578 0.031 Uiso 1 1 calc R U . . .
C9 C 0.28485(17) 0.44055(17) 0.81449(12) 0.0252(5) Uani 1 1 d . U . . .
C10 C 0.35660(17) 0.45142(17) 0.76792(13) 0.0262(5) Uani 1 1 d . U . . .
H10 H 0.355534 0.502186 0.738649 0.031 Uiso 1 1 calc R U . . .
C11 C 0.42972(17) 0.38892(17) 0.76374(13) 0.0265(5) Uani 1 1 d . U . . .
C12 C 0.43039(17) 0.31347(18) 0.80659(13) 0.0285(5) Uani 1 1 d . U . . .
H12 H 0.479634 0.270342 0.803563 0.034 Uiso 1 1 calc R U . . .
C13 C 0.50865(17) 0.40571(18) 0.71695(14) 0.0282(5) Uani 1 1 d . U . . .
C14 C 0.54163(17) 0.33935(18) 0.67211(14) 0.0299(5) Uani 1 1 d . U . . .
C15 C 0.61753(18) 0.3628(2) 0.63154(15) 0.0357(6) Uani 1 1 d . U . . .
H15 H 0.640364 0.319844 0.600120 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6603(2) 0.4466(2) 0.63580(16) 0.0403(6) Uani 1 1 d . U . . .
H16 H 0.712506 0.459810 0.608354 0.048 Uiso 1 1 calc R U . . .
C17 C 0.6268(2) 0.5107(2) 0.68004(16) 0.0402(6) Uani 1 1 d . U . . .
H17 H 0.655627 0.568346 0.682984 0.048 Uiso 1 1 calc R U . . .
C18 C 0.55098(19) 0.49079(19) 0.72014(15) 0.0336(6) Uani 1 1 d . U . . .
H18 H 0.527461 0.535310 0.750122 0.040 Uiso 1 1 calc R U . . .
C19 C 0.21181(17) 0.51212(17) 0.82282(13) 0.0265(5) Uani 1 1 d . U . . .
C20 C 0.19809(19) 0.54874(19) 0.88596(14) 0.0333(6) Uani 1 1 d . U . . .
H20 H 0.233079 0.525813 0.921647 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1339(2) 0.6182(2) 0.89702(15) 0.0383(6) Uani 1 1 d . U . . .
H21 H 0.125344 0.642932 0.940004 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0824(2) 0.6514(2) 0.84533(16) 0.0384(6) Uani 1 1 d . U . . .
H22 H 0.038405 0.698914 0.852598 0.046 Uiso 1 1 calc R U . . .
C23 C 0.09541(18) 0.61486(18) 0.78275(15) 0.0325(6) Uani 1 1 d . U . . .
H23 H 0.059541 0.638071 0.747611 0.039 Uiso 1 1 calc R U . . .
C24 C 0.15969(17) 0.54485(17) 0.76962(13) 0.0264(5) Uani 1 1 d . U . . .
C25 C 0.1273(3) -0.0125(2) 0.85322(16) 0.0502(8) Uani 1 1 d . U . . .
C26 C 0.2240(3) -0.0354(3) 0.8270(2) 0.0772(13) Uani 1 1 d . U . . .
H26A H 0.243589 0.011294 0.795072 0.116 Uiso 1 1 calc R U . . .
H26B H 0.223779 -0.094931 0.805411 0.116 Uiso 1 1 calc R U . . .
H26C H 0.266911 -0.037185 0.863755 0.116 Uiso 1 1 calc R U . . .
C27 C 0.0592(4) -0.0066(3) 0.7984(2) 0.0805(14) Uani 1 1 d . U . . .
H27A H -0.001955 0.009479 0.816680 0.121 Uiso 1 1 calc R U . . .
H27B H 0.056332 -0.065564 0.776122 0.121 Uiso 1 1 calc R U . . .
H27C H 0.078813 0.040245 0.766539 0.121 Uiso 1 1 calc R U . . .
C28 C 0.0973(3) -0.0808(2) 0.90538(19) 0.0662(11) Uani 1 1 d . U . . .
H28A H 0.141706 -0.081527 0.941166 0.099 Uiso 1 1 calc R U . . .
H28B H 0.094615 -0.141533 0.885714 0.099 Uiso 1 1 calc R U . . .
H28C H 0.036110 -0.063551 0.923041 0.099 Uiso 1 1 calc R U . . .
C29 C 0.0194(2) 0.2709(2) 0.90771(16) 0.0399(7) Uani 1 1 d . U . . .
C30 C -0.0272(2) 0.2165(3) 0.96257(17) 0.0489(8) Uani 1 1 d . U . . .
H30A H -0.093336 0.231284 0.964195 0.073 Uiso 1 1 calc R U . . .
H30B H 0.000076 0.231817 1.004878 0.073 Uiso 1 1 calc R U . . .
H30C H -0.018530 0.151280 0.954094 0.073 Uiso 1 1 calc R U . . .
C31 C 0.0102(3) 0.3724(3) 0.9209(2) 0.0661(11) Uani 1 1 d . U . . .
H31A H -0.055244 0.389755 0.923006 0.099 Uiso 1 1 calc R U . . .
H31B H 0.041219 0.406361 0.885147 0.099 Uiso 1 1 calc R U . . .
H31C H 0.038825 0.386601 0.962925 0.099 Uiso 1 1 calc R U . . .
C32 C -0.0198(2) 0.2470(3) 0.84115(18) 0.0559(9) Uani 1 1 d . U . . .
H32A H -0.012790 0.181296 0.833739 0.084 Uiso 1 1 calc R U . . .
H32B H 0.013598 0.280239 0.806190 0.084 Uiso 1 1 calc R U . . .
H32C H -0.085333 0.263877 0.840573 0.084 Uiso 1 1 calc R U . . .
C33 C 0.4891(2) 0.1882(2) 0.52331(15) 0.0367(6) Uani 1 1 d . U . . .
C34 C 0.5720(2) 0.1662(2) 0.47855(18) 0.0499(8) Uani 1 1 d . U . . .
H34A H 0.618973 0.213111 0.483506 0.075 Uiso 1 1 calc R U . . .
H34B H 0.552627 0.164757 0.432533 0.075 Uiso 1 1 calc R U . . .
H34C H 0.597923 0.106688 0.490796 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4501(2) 0.2826(2) 0.50780(17) 0.0459(7) Uani 1 1 d . U . . .
H35A H 0.498229 0.328179 0.513249 0.069 Uiso 1 1 calc R U . . .
H35B H 0.398053 0.296158 0.537995 0.069 Uiso 1 1 calc R U . . .
H35C H 0.428940 0.284259 0.462184 0.069 Uiso 1 1 calc R U . . .
C36 C 0.4149(2) 0.1164(2) 0.51752(19) 0.0483(8) Uani 1 1 d . U . . .
H36A H 0.392300 0.115980 0.472273 0.072 Uiso 1 1 calc R U . . .
H36B H 0.363597 0.130553 0.548238 0.072 Uiso 1 1 calc R U . . .
H36C H 0.440864 0.056355 0.528323 0.072 Uiso 1 1 calc R U . . .
C37 C 0.5216(2) 0.0623(2) 0.72950(18) 0.0462(7) Uani 1 1 d D U . . .
C38A C 0.6089(4) 0.0212(3) 0.7003(3) 0.0680(14) Uani 0.806(4) 1 d D U P A 1
H38A H 0.611821 0.033517 0.652754 0.102 Uiso 0.806(4) 1 calc R U P A 1
H38B H 0.609273 -0.044753 0.708046 0.102 Uiso 0.806(4) 1 calc R U P A 1
H38C H 0.662413 0.048163 0.721261 0.102 Uiso 0.806(4) 1 calc R U P A 1
C38B C 0.4241(10) 0.0493(13) 0.7548(11) 0.061(3) Uani 0.194(4) 1 d D U P A 2
H38D H 0.380856 0.067280 0.720443 0.091 Uiso 0.194(4) 1 calc R U P A 2
H38E H 0.413149 0.087104 0.793977 0.091 Uiso 0.194(4) 1 calc R U P A 2
H38F H 0.414939 -0.014890 0.766426 0.091 Uiso 0.194(4) 1 calc R U P A 2
C39A C 0.4367(3) 0.0224(3) 0.6988(3) 0.0608(12) Uani 0.806(4) 1 d D U P A 1
H39A H 0.381297 0.052285 0.717369 0.091 Uiso 0.806(4) 1 calc R U P A 1
H39B H 0.434503 -0.043094 0.708296 0.091 Uiso 0.806(4) 1 calc R U P A 1
H39C H 0.439542 0.032179 0.650925 0.091 Uiso 0.806(4) 1 calc R U P A 1
C39B C 0.5951(13) 0.0404(13) 0.7787(10) 0.066(3) Uani 0.194(4) 1 d D U P A 2
H39D H 0.584352 -0.020293 0.797595 0.098 Uiso 0.194(4) 1 calc R U P A 2
H39E H 0.593040 0.085756 0.813996 0.098 Uiso 0.194(4) 1 calc R U P A 2
H39F H 0.655877 0.041323 0.756488 0.098 Uiso 0.194(4) 1 calc R U P A 2
C40A C 0.5145(4) 0.0500(3) 0.8043(2) 0.0593(12) Uani 0.806(4) 1 d D U P A 1
H40A H 0.568209 0.077428 0.824627 0.089 Uiso 0.806(4) 1 calc R U P A 1
H40B H 0.512757 -0.015084 0.815071 0.089 Uiso 0.806(4) 1 calc R U P A 1
H40C H 0.458007 0.079893 0.821086 0.089 Uiso 0.806(4) 1 calc R U P A 1
C40B C 0.5334(16) 0.0069(12) 0.6652(8) 0.062(3) Uani 0.194(4) 1 d D U P A 2
H40D H 0.584301 0.031954 0.638455 0.093 Uiso 0.194(4) 1 calc R U P A 2
H40E H 0.476254 0.010490 0.640302 0.093 Uiso 0.194(4) 1 calc R U P A 2
H40F H 0.547081 -0.056873 0.676156 0.093 Uiso 0.194(4) 1 calc R U P A 2
C41 C 0.27681(19) 0.53686(19) 0.57585(14) 0.0327(6) Uani 1 1 d . U . . .
C42 C 0.2417(2) 0.4507(2) 0.54367(15) 0.0417(7) Uani 1 1 d . U . . .
H42A H 0.265373 0.397125 0.567258 0.063 Uiso 1 1 calc R U . . .
H42B H 0.263190 0.448656 0.497482 0.063 Uiso 1 1 calc R U . . .
H42C H 0.174120 0.450789 0.545566 0.063 Uiso 1 1 calc R U . . .
C43 C 0.2360(3) 0.6208(2) 0.54337(16) 0.0507(8) Uani 1 1 d . U . . .
H43A H 0.168496 0.618454 0.546571 0.076 Uiso 1 1 calc R U . . .
H43B H 0.255611 0.622794 0.496786 0.076 Uiso 1 1 calc R U . . .
H43C H 0.257466 0.675406 0.565717 0.076 Uiso 1 1 calc R U . . .
C44 C 0.3814(2) 0.5362(3) 0.57340(18) 0.0533(9) Uani 1 1 d . U . . .
H44A H 0.404024 0.592125 0.593458 0.080 Uiso 1 1 calc R U . . .
H44B H 0.403305 0.532979 0.527348 0.080 Uiso 1 1 calc R U . . .
H44C H 0.404633 0.483225 0.597812 0.080 Uiso 1 1 calc R U . . .
C45 C -0.02076(19) 0.4834(2) 0.64277(15) 0.0341(6) Uani 1 1 d . U . . .
C46 C -0.0507(2) 0.4441(2) 0.70871(17) 0.0461(8) Uani 1 1 d . U . . .
H46A H -0.008939 0.393998 0.720661 0.069 Uiso 1 1 calc R U . . .
H46B H -0.113751 0.421107 0.705847 0.069 Uiso 1 1 calc R U . . .
H46C H -0.048985 0.491601 0.742427 0.069 Uiso 1 1 calc R U . . .
C47 C -0.0184(2) 0.4101(2) 0.59032(17) 0.0465(8) Uani 1 1 d . U . . .
H47A H 0.001271 0.436650 0.547906 0.070 Uiso 1 1 calc R U . . .
H47B H -0.080205 0.384418 0.586310 0.070 Uiso 1 1 calc R U . . .
H47C H 0.025083 0.361748 0.602833 0.070 Uiso 1 1 calc R U . . .
C48 C -0.0824(2) 0.5629(2) 0.62294(19) 0.0485(8) Uani 1 1 d . U . . .
H48A H -0.081746 0.609667 0.657275 0.073 Uiso 1 1 calc R U . . .
H48B H -0.145614 0.541554 0.617688 0.073 Uiso 1 1 calc R U . . .
H48C H -0.059524 0.588813 0.581089 0.073 Uiso 1 1 calc R U . . .
C49 C 0.1276(2) -0.00100(18) 0.61822(13) 0.0321(6) Uani 1 1 d . U . . .
C50 C 0.0518(2) -0.0584(2) 0.62380(15) 0.0400(6) Uani 1 1 d . U . . .
H50 H -0.008289 -0.034352 0.616600 0.048 Uiso 1 1 calc R U . . .
C51 C 0.0625(3) -0.1506(2) 0.63976(17) 0.0507(8) Uani 1 1 d . U . . .
H51 H 0.009961 -0.188645 0.642818 0.061 Uiso 1 1 calc R U . . .
C52 C 0.1484(3) -0.1860(2) 0.65099(18) 0.0546(8) Uani 1 1 d . U . . .
H52 H 0.155485 -0.248537 0.662451 0.065 Uiso 1 1 calc R U . . .
C53 C 0.2254(3) -0.1307(2) 0.64566(19) 0.0556(8) Uani 1 1 d . U . . .
H53 H 0.285206 -0.155247 0.653209 0.067 Uiso 1 1 calc R U . . .
C54 C 0.2143(2) -0.0394(2) 0.62922(17) 0.0444(7) Uani 1 1 d . U . . .
H54 H 0.267319 -0.002055 0.625362 0.053 Uiso 1 1 calc R U . . .
C55 C -0.0093(2) 0.15484(18) 0.60394(15) 0.0344(6) Uani 1 1 d . U . . .
C56 C -0.0660(2) 0.16339(19) 0.54955(17) 0.0413(7) Uani 1 1 d . U . . .
H56 H -0.039862 0.158140 0.506303 0.050 Uiso 1 1 calc R U . . .
C57 C -0.1602(2) 0.1795(2) 0.5577(2) 0.0567(9) Uani 1 1 d . U . . .
H57 H -0.197840 0.185271 0.520063 0.068 Uiso 1 1 calc R U . . .
C58 C -0.1988(3) 0.1871(3) 0.6194(3) 0.0693(10) Uani 1 1 d . U . . .
H58 H -0.263551 0.195919 0.624685 0.083 Uiso 1 1 calc R U . . .
C59 C -0.1443(3) 0.1819(3) 0.6737(3) 0.0749(11) Uani 1 1 d . U . . .
H59 H -0.170919 0.189565 0.716637 0.090 Uiso 1 1 calc R U . . .
C60 C -0.0497(3) 0.1653(3) 0.66601(19) 0.0560(8) Uani 1 1 d . U . . .
H60 H -0.012434 0.161096 0.703935 0.067 Uiso 1 1 calc R U . . .
C61 C 0.15851(18) 0.13833(18) 0.50913(14) 0.0308(5) Uani 1 1 d . U . . .
C62 C 0.1788(2) 0.2248(2) 0.48380(16) 0.0414(7) Uani 1 1 d . U . . .
H62 H 0.168598 0.276852 0.510801 0.050 Uiso 1 1 calc R U . . .
C63 C 0.2134(2) 0.2360(2) 0.42000(18) 0.0509(8) Uani 1 1 d . U . . .
H63 H 0.227629 0.295264 0.403936 0.061 Uiso 1 1 calc R U . . .
C64 C 0.2273(2) 0.1615(3) 0.37981(17) 0.0497(8) Uani 1 1 d . U . . .
H64 H 0.251246 0.169437 0.336150 0.060 Uiso 1 1 calc R U . . .
C65 C 0.2065(2) 0.0753(2) 0.40303(16) 0.0452(7) Uani 1 1 d . U . . .
H65 H 0.214745 0.023846 0.375150 0.054 Uiso 1 1 calc R U . . .
C66 C 0.1734(2) 0.0643(2) 0.46719(15) 0.0371(6) Uani 1 1 d . U . . .
H66 H 0.160528 0.004682 0.483101 0.044 Uiso 1 1 calc R U . . .
C67 C 0.5215(4) 0.5383(4) 0.9636(2) 0.0584(17) Uani 0.5 1 d DG U P B -1
C68 C 0.4493(4) 0.4795(4) 0.9517(2) 0.059(2) Uani 0.5 1 d G U P B -1
H68 H 0.421222 0.479552 0.909742 0.071 Uiso 0.5 1 calc R U P B -1
C69 C 0.4183(4) 0.4206(4) 1.0011(3) 0.0664(19) Uani 0.5 1 d G U P B -1
H69 H 0.368981 0.380337 0.992916 0.080 Uiso 0.5 1 calc R U P B -1
C70 C 0.4595(5) 0.4205(4) 1.0624(3) 0.071(2) Uani 0.5 1 d G U P B -1
H70 H 0.438241 0.380193 1.096181 0.085 Uiso 0.5 1 calc R U P B -1
C71 C 0.5316(4) 0.4793(4) 1.0743(2) 0.067(2) Uani 0.5 1 d G U P B -1
H71 H 0.559743 0.479264 1.116273 0.080 Uiso 0.5 1 calc R U P B -1
C72 C 0.5627(4) 0.5383(4) 1.0249(3) 0.059(2) Uani 0.5 1 d G U P B -1
H72 H 0.611986 0.578480 1.033099 0.070 Uiso 0.5 1 calc R U P B -1
C73 C 0.5565(8) 0.5996(8) 0.9089(5) 0.085(3) Uani 0.5 1 d D U P B -1
H73A H 0.606836 0.568711 0.884483 0.128 Uiso 0.5 1 calc R U P B -1
H73B H 0.579313 0.656205 0.927710 0.128 Uiso 0.5 1 calc R U P B -1
H73C H 0.506215 0.613694 0.878788 0.128 Uiso 0.5 1 calc R U P B -1
C74A C 0.7250(3) 0.1854(3) 0.8942(3) 0.0628(12) Uani 0.539(4) 1 d DG U P C 1
C75A C 0.7079(3) 0.2242(4) 0.8328(2) 0.0649(13) Uani 0.539(4) 1 d G U P C 1
H75A H 0.714567 0.188608 0.793995 0.078 Uiso 0.539(4) 1 calc R U P C 1
C76A C 0.6809(4) 0.3152(4) 0.8284(3) 0.0802(16) Uani 0.539(4) 1 d G U P C 1
H76A H 0.669251 0.341752 0.786445 0.096 Uiso 0.539(4) 1 calc R U P C 1
C77A C 0.6711(4) 0.3674(3) 0.8852(4) 0.0860(15) Uani 0.539(4) 1 d G U P C 1
H77A H 0.652717 0.429537 0.882129 0.103 Uiso 0.539(4) 1 calc R U P C 1
C78A C 0.6882(4) 0.3285(4) 0.9465(3) 0.0811(13) Uani 0.539(4) 1 d G U P C 1
H78A H 0.681500 0.364179 0.985362 0.097 Uiso 0.539(4) 1 calc R U P C 1
C79A C 0.7151(4) 0.2376(4) 0.9510(2) 0.0764(12) Uani 0.539(4) 1 d G U P C 1
H79A H 0.726816 0.211035 0.992913 0.092 Uiso 0.539(4) 1 calc R U P C 1
C80A C 0.7587(5) 0.0860(5) 0.8906(5) 0.0728(19) Uani 0.539(4) 1 d D U P C 1
H80A H 0.706796 0.046556 0.880449 0.109 Uiso 0.539(4) 1 calc R U P C 1
H80B H 0.784322 0.067850 0.933091 0.109 Uiso 0.539(4) 1 calc R U P C 1
H80C H 0.806508 0.080101 0.855845 0.109 Uiso 0.539(4) 1 calc R U P C 1
C74B C 0.7032(5) 0.2903(5) 0.8753(3) 0.0758(12) Uani 0.461(4) 1 d DG U P C 2
C79B C 0.6824(5) 0.3358(4) 0.9338(4) 0.0773(14) Uani 0.461(4) 1 d G U P C 2
H79B H 0.668260 0.399175 0.932990 0.093 Uiso 0.461(4) 1 calc R U P C 2
C78B C 0.6825(4) 0.2887(5) 0.9935(3) 0.0713(15) Uani 0.461(4) 1 d G U P C 2
H78B H 0.668310 0.319874 1.033502 0.086 Uiso 0.461(4) 1 calc R U P C 2
C77B C 0.7032(4) 0.1961(5) 0.9947(3) 0.0772(16) Uani 0.461(4) 1 d G U P C 2
H77B H 0.703244 0.163869 1.035487 0.093 Uiso 0.461(4) 1 calc R U P C 2
C76B C 0.7239(4) 0.1505(4) 0.9362(4) 0.0754(14) Uani 0.461(4) 1 d G U P C 2
H76B H 0.738127 0.087165 0.936959 0.091 Uiso 0.461(4) 1 calc R U P C 2
C75B C 0.7239(4) 0.1976(5) 0.8764(3) 0.0713(13) Uani 0.461(4) 1 d G U P C 2
H75B H 0.738076 0.166465 0.836446 0.086 Uiso 0.461(4) 1 calc R U P C 2
C80B C 0.7103(7) 0.3449(9) 0.8150(6) 0.093(2) Uani 0.461(4) 1 d D U P C 2
H80D H 0.672575 0.400353 0.820016 0.139 Uiso 0.461(4) 1 calc R U P C 2
H80E H 0.688276 0.309546 0.777684 0.139 Uiso 0.461(4) 1 calc R U P C 2
H80F H 0.774866 0.361500 0.806735 0.139 Uiso 0.461(4) 1 calc R U P C 2
C81A C 0.5192(4) 0.7814(4) 0.8024(3) 0.0860(14) Uani 0.656(5) 1 d DG U P D 1
C82A C 0.5338(3) 0.7532(4) 0.7376(3) 0.0884(14) Uani 0.656(5) 1 d DG U P D 1
H82A H 0.592996 0.759185 0.717053 0.106 Uiso 0.656(5) 1 calc R U P D 1
C83A C 0.4617(5) 0.7161(4) 0.7027(2) 0.0857(14) Uani 0.656(5) 1 d G U P D 1
H83A H 0.471694 0.696850 0.658452 0.103 Uiso 0.656(5) 1 calc R U P D 1
C84A C 0.3751(4) 0.7073(4) 0.7327(3) 0.0810(15) Uani 0.656(5) 1 d G U P D 1
H84A H 0.325847 0.682042 0.708950 0.097 Uiso 0.656(5) 1 calc R U P D 1
C85A C 0.3605(3) 0.7356(4) 0.7975(3) 0.0924(15) Uani 0.656(5) 1 d G U P D 1
H85A H 0.301302 0.729568 0.818049 0.111 Uiso 0.656(5) 1 calc R U P D 1
C86A C 0.4326(4) 0.7726(4) 0.8324(2) 0.0915(14) Uani 0.656(5) 1 d DG U P D 1
H86A H 0.422604 0.791903 0.876651 0.110 Uiso 0.656(5) 1 calc R U P D 1
C87A C 0.6051(6) 0.8080(6) 0.8364(5) 0.112(2) Uani 0.656(5) 1 d D U P D 1
H87A H 0.655528 0.766161 0.823657 0.168 Uiso 0.656(5) 1 calc R U P D 1
H87B H 0.594668 0.804866 0.884330 0.168 Uiso 0.656(5) 1 calc R U P D 1
H87C H 0.621586 0.870282 0.823628 0.168 Uiso 0.656(5) 1 calc R U P D 1
C81B C 0.4215(9) 0.7493(9) 0.8242(5) 0.0894(16) Uani 0.344(5) 1 d DG U P D 2
C86B C 0.5150(9) 0.7696(8) 0.8216(5) 0.0898(16) Uani 0.344(5) 1 d G U P D 2
H86B H 0.545617 0.785899 0.860754 0.108 Uiso 0.344(5) 1 calc R U P D 2
C85B C 0.5636(6) 0.7662(8) 0.7618(6) 0.0913(17) Uani 0.344(5) 1 d G U P D 2
H85B H 0.627499 0.780169 0.760007 0.110 Uiso 0.344(5) 1 calc R U P D 2
C84B C 0.5188(9) 0.7425(8) 0.7045(4) 0.0894(17) Uani 0.344(5) 1 d G U P D 2
H84B H 0.552066 0.740146 0.663588 0.107 Uiso 0.344(5) 1 calc R U P D 2
C83B C 0.4254(9) 0.7221(8) 0.7071(5) 0.0882(16) Uani 0.344(5) 1 d G U P D 2
H83B H 0.394752 0.705851 0.667915 0.106 Uiso 0.344(5) 1 calc R U P D 2
C82B C 0.3767(6) 0.7255(8) 0.7669(6) 0.0880(15) Uani 0.344(5) 1 d G U P D 2
H82B H 0.312869 0.711579 0.768662 0.106 Uiso 0.344(5) 1 calc R U P D 2
C87B C 0.3665(12) 0.7638(11) 0.8853(8) 0.102(3) Uani 0.344(5) 1 d D U P D 2
H87D H 0.396953 0.733512 0.922249 0.153 Uiso 0.344(5) 1 calc R U P D 2
H87E H 0.304834 0.738405 0.880170 0.153 Uiso 0.344(5) 1 calc R U P D 2
H87F H 0.361056 0.829292 0.894067 0.153 Uiso 0.344(5) 1 calc R U P D 2
C88A C 0.1764(5) 0.3386(4) 0.1122(3) 0.0909(14) Uani 0.680(9) 1 d DG U P E 1
C93A C 0.1725(5) 0.3512(4) 0.1802(3) 0.0904(15) Uani 0.680(9) 1 d G U P E 1
H93A H 0.179998 0.410295 0.198008 0.109 Uiso 0.680(9) 1 calc R U P E 1
C92A C 0.1578(5) 0.2772(6) 0.2221(2) 0.0939(15) Uani 0.680(9) 1 d G U P E 1
H92A H 0.155159 0.285797 0.268558 0.113 Uiso 0.680(9) 1 calc R U P E 1
C91A C 0.1469(5) 0.1907(5) 0.1961(3) 0.0973(15) Uani 0.680(9) 1 d G U P E 1
H91A H 0.136808 0.140128 0.224699 0.117 Uiso 0.680(9) 1 calc R U P E 1
C90A C 0.1507(5) 0.1781(4) 0.1281(4) 0.0975(15) Uani 0.680(9) 1 d G U P E 1
H90A H 0.143294 0.118955 0.110289 0.117 Uiso 0.680(9) 1 calc R U P E 1
C89A C 0.1655(5) 0.2520(5) 0.0862(2) 0.0897(15) Uani 0.680(9) 1 d G U P E 1
H89A H 0.168133 0.243452 0.039737 0.108 Uiso 0.680(9) 1 calc R U P E 1
C94A C 0.1820(6) 0.4189(7) 0.0710(5) 0.108(2) Uani 0.680(9) 1 d D U P E 1
H94A H 0.122161 0.450796 0.071809 0.162 Uiso 0.680(9) 1 calc R U P E 1
H94B H 0.198103 0.401199 0.025641 0.162 Uiso 0.680(9) 1 calc R U P E 1
H94C H 0.229386 0.459411 0.087693 0.162 Uiso 0.680(9) 1 calc R U P E 1
C89B C 0.1891(11) 0.2718(11) 0.0857(5) 0.0928(16) Uani 0.320(9) 1 d G U P E 2
H89B H 0.204046 0.283237 0.040513 0.111 Uiso 0.320(9) 1 calc R U P E 2
C88B C 0.1787(11) 0.3440(8) 0.1294(8) 0.0925(16) Uani 0.320(9) 1 d DG U P E 2
C93B C 0.1569(12) 0.3272(10) 0.1955(7) 0.0903(16) Uani 0.320(9) 1 d G U P E 2
H93B H 0.149732 0.376537 0.225386 0.108 Uiso 0.320(9) 1 calc R U P E 2
C92B C 0.1454(11) 0.2382(13) 0.2178(5) 0.0918(17) Uani 0.320(9) 1 d G U P E 2
H92B H 0.130503 0.226773 0.262961 0.110 Uiso 0.320(9) 1 calc R U P E 2
C91B C 0.1559(10) 0.1660(8) 0.1741(8) 0.0972(17) Uani 0.320(9) 1 d G U P E 2
H91B H 0.148046 0.105240 0.189313 0.117 Uiso 0.320(9) 1 calc R U P E 2
C90B C 0.1777(11) 0.1828(9) 0.1080(7) 0.0967(17) Uani 0.320(9) 1 d G U P E 2
H90B H 0.184817 0.133470 0.078089 0.116 Uiso 0.320(9) 1 calc R U P E 2
C94B C 0.1923(13) 0.4424(11) 0.1226(12) 0.106(3) Uani 0.320(9) 1 d D U P E 2
H94D H 0.226850 0.455088 0.081503 0.160 Uiso 0.320(9) 1 calc R U P E 2
H94E H 0.226962 0.464547 0.160159 0.160 Uiso 0.320(9) 1 calc R U P E 2
H94F H 0.132117 0.473480 0.121524 0.160 Uiso 0.320(9) 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.0995(18) . ?
Ce1 O4 2.1145(18) . ?
Ce1 O7 2.1041(17) . ?
Ce1 O10 2.0789(18) . ?
Si1 O1 1.6239(19) . ?
Si1 O2 1.6188(19) . ?
Si1 O3 1.626(2) . ?
Si1 C1 1.870(3) . ?
Si2 O4 1.6184(19) . ?
Si2 O5 1.621(2) . ?
Si2 O6 1.620(2) . ?
Si2 C14 1.872(3) . ?
Si3 O7 1.6176(18) . ?
Si3 O8 1.6278(19) . ?
Si3 O9 1.6215(19) . ?
Si3 C24 1.873(3) . ?
Si4 O10 1.6316(19) . ?
Si4 C49 1.866(3) . ?
Si4 C55 1.868(3) . ?
Si4 C61 1.871(3) . ?
O2 C25 1.452(4) . ?
O3 C29 1.449(3) . ?
O5 C33 1.447(4) . ?
O6 C37 1.454(3) . ?
O8 C41 1.455(3) . ?
O9 C45 1.453(3) . ?
C1 C2 1.395(4) . ?
C1 C6 1.416(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(4) . ?
C6 C7 1.491(4) . ?
C7 C8 1.413(4) . ?
C7 C12 1.393(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(4) . ?
C9 C10 1.399(3) . ?
C9 C19 1.491(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(3) . ?
C11 C12 1.403(4) . ?
C11 C13 1.492(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.408(4) . ?
C13 C18 1.400(4) . ?
C14 C15 1.404(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(4) . ?
C19 C24 1.409(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(4) . ?
C25 C26 1.523(6) . ?
C25 C27 1.504(6) . ?
C25 C28 1.512(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.516(4) . ?
C29 C31 1.518(5) . ?
C29 C32 1.519(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(4) . ?
C33 C35 1.525(4) . ?
C33 C36 1.521(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38A 1.506(5) . ?
C37 C38B 1.506(13) . ?
C37 C39A 1.515(6) . ?
C37 C39B 1.506(13) . ?
C37 C40A 1.526(5) . ?
C37 C40B 1.544(13) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C42 1.524(4) . ?
C41 C43 1.514(4) . ?
C41 C44 1.516(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.509(4) . ?
C45 C47 1.516(4) . ?
C45 C48 1.520(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.394(4) . ?
C49 C54 1.394(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.368(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(4) . ?
C55 C60 1.384(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.389(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.363(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.370(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.399(4) . ?
C61 C66 1.395(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.385(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C67 C73 1.507(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74A C75A 1.3900 . ?
C74A C79A 1.3900 . ?
C74A C80A 1.536(9) . ?
C75A H75A 0.9500 . ?
C75A C76A 1.3900 . ?
C76A H76A 0.9500 . ?
C76A C77A 1.3900 . ?
C77A H77A 0.9500 . ?
C77A C78A 1.3900 . ?
C78A H78A 0.9500 . ?
C78A C79A 1.3900 . ?
C79A H79A 0.9500 . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C74B C79B 1.3900 . ?
C74B C75B 1.3900 . ?
C74B C80B 1.460(11) . ?
C79B H79B 0.9500 . ?
C79B C78B 1.3900 . ?
C78B H78B 0.9500 . ?
C78B C77B 1.3900 . ?
C77B H77B 0.9500 . ?
C77B C76B 1.3900 . ?
C76B H76B 0.9500 . ?
C76B C75B 1.3900 . ?
C75B H75B 0.9500 . ?
C80B H80D 0.9800 . ?
C80B H80E 0.9800 . ?
C80B H80F 0.9800 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C81A C87A 1.493(9) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C81B C86B 1.3900 . ?
C81B C82B 1.3900 . ?
C81B C87B 1.473(14) . ?
C86B H86B 0.9500 . ?
C86B C85B 1.3900 . ?
C85B H85B 0.9500 . ?
C85B C84B 1.3900 . ?
C84B H84B 0.9500 . ?
C84B C83B 1.3900 . ?
C83B H83B 0.9500 . ?
C83B C82B 1.3900 . ?
C82B H82B 0.9500 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88A C93A 1.3900 . ?
C88A C89A 1.3900 . ?
C88A C94A 1.443(9) . ?
C93A H93A 0.9500 . ?
C93A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C91A 1.3900 . ?
C91A H91A 0.9500 . ?
C91A C90A 1.3900 . ?
C90A H90A 0.9500 . ?
C90A C89A 1.3900 . ?
C89A H89A 0.9500 . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C89B H89B 0.9500 . ?
C89B C88B 1.3900 . ?
C89B C90B 1.3900 . ?
C88B C93B 1.3900 . ?
C88B C94B 1.466(16) . ?
C93B H93B 0.9500 . ?
C93B C92B 1.3900 . ?
C92B H92B 0.9500 . ?
C92B C91B 1.3900 . ?
C91B H91B 0.9500 . ?
C91B C90B 1.3900 . ?
C90B H90B 0.9500 . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O4 123.84(8) . . ?
O1 Ce1 O7 115.48(7) . . ?
O7 Ce1 O4 118.71(7) . . ?
O10 Ce1 O1 94.84(7) . . ?
O10 Ce1 O4 93.73(7) . . ?
O10 Ce1 O7 95.50(7) . . ?
O1 Si1 O3 112.41(11) . . ?
O1 Si1 C1 108.46(11) . . ?
O2 Si1 O1 112.97(10) . . ?
O2 Si1 O3 107.46(10) . . ?
O2 Si1 C1 109.28(12) . . ?
O3 Si1 C1 106.01(12) . . ?
O4 Si2 O5 113.50(11) . . ?
O4 Si2 O6 112.53(11) . . ?
O4 Si2 C14 108.70(11) . . ?
O5 Si2 C14 108.63(11) . . ?
O6 Si2 O5 107.16(11) . . ?
O6 Si2 C14 105.99(12) . . ?
O7 Si3 O8 112.22(10) . . ?
O7 Si3 O9 112.56(10) . . ?
O7 Si3 C24 108.73(11) . . ?
O8 Si3 C24 106.55(10) . . ?
O9 Si3 O8 106.64(10) . . ?
O9 Si3 C24 109.97(11) . . ?
O10 Si4 C49 110.00(12) . . ?
O10 Si4 C55 109.71(12) . . ?
O10 Si4 C61 109.57(11) . . ?
C49 Si4 C55 108.39(13) . . ?
C49 Si4 C61 108.48(12) . . ?
C55 Si4 C61 110.67(13) . . ?
Si1 O1 Ce1 157.32(11) . . ?
C25 O2 Si1 133.22(19) . . ?
C29 O3 Si1 131.66(19) . . ?
Si2 O4 Ce1 156.68(12) . . ?
C33 O5 Si2 134.07(17) . . ?
C37 O6 Si2 132.8(2) . . ?
Si3 O7 Ce1 155.95(11) . . ?
C41 O8 Si3 130.77(17) . . ?
C45 O9 Si3 133.45(17) . . ?
Si4 O10 Ce1 176.95(12) . . ?
C2 C1 Si1 118.2(2) . . ?
C2 C1 C6 117.1(3) . . ?
C6 C1 Si1 124.4(2) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 122.5(2) . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C7 117.5(2) . . ?
C8 C7 C6 121.4(2) . . ?
C12 C7 C6 119.8(2) . . ?
C12 C7 C8 118.7(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 C19 120.2(2) . . ?
C10 C9 C19 120.6(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.2(2) . . ?
C10 C11 C13 119.9(2) . . ?
C12 C11 C13 120.8(2) . . ?
C7 C12 C11 121.0(2) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C11 122.5(2) . . ?
C18 C13 C11 117.0(2) . . ?
C18 C13 C14 120.5(2) . . ?
C13 C14 Si2 124.58(19) . . ?
C15 C14 Si2 118.3(2) . . ?
C15 C14 C13 117.1(2) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C9 117.4(2) . . ?
C20 C19 C24 120.2(2) . . ?
C24 C19 C9 122.4(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.2(3) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 Si3 124.06(19) . . ?
C23 C24 Si3 118.3(2) . . ?
C23 C24 C19 117.4(2) . . ?
O2 C25 C26 110.9(3) . . ?
O2 C25 C27 107.6(3) . . ?
O2 C25 C28 104.7(3) . . ?
C27 C25 C26 111.5(4) . . ?
C27 C25 C28 111.4(3) . . ?
C28 C25 C26 110.6(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C30 107.6(3) . . ?
O3 C29 C31 106.1(3) . . ?
O3 C29 C32 110.6(3) . . ?
C30 C29 C31 110.7(3) . . ?
C30 C29 C32 110.8(3) . . ?
C31 C29 C32 111.0(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 C34 105.3(2) . . ?
O5 C33 C35 110.6(2) . . ?
O5 C33 C36 108.3(3) . . ?
C34 C33 C35 110.8(3) . . ?
C36 C33 C34 111.1(3) . . ?
C36 C33 C35 110.6(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 C38A 105.8(3) . . ?
O6 C37 C38B 104.2(8) . . ?
O6 C37 C39A 111.6(3) . . ?
O6 C37 C39B 105.7(8) . . ?
O6 C37 C40A 106.5(3) . . ?
O6 C37 C40B 111.8(8) . . ?
C38A C37 C39A 111.4(4) . . ?
C38A C37 C40A 112.5(4) . . ?
C38B C37 C40B 107.5(12) . . ?
C39A C37 C40A 108.9(3) . . ?
C39B C37 C38B 114.8(13) . . ?
C39B C37 C40B 112.6(13) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O8 C41 C42 111.0(2) . . ?
O8 C41 C43 106.9(2) . . ?
O8 C41 C44 106.4(2) . . ?
C43 C41 C42 110.6(3) . . ?
C43 C41 C44 112.4(3) . . ?
C44 C41 C42 109.4(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 C46 111.1(2) . . ?
O9 C45 C47 108.1(2) . . ?
O9 C45 C48 104.4(2) . . ?
C46 C45 C47 110.5(3) . . ?
C46 C45 C48 111.3(3) . . ?
C47 C45 C48 111.2(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 Si4 122.1(2) . . ?
C54 C49 Si4 120.6(2) . . ?
C54 C49 C50 117.2(3) . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.3(3) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C49 C54 H54 119.1 . . ?
C53 C54 C49 121.8(3) . . ?
C53 C54 H54 119.1 . . ?
C56 C55 Si4 122.5(2) . . ?
C60 C55 Si4 119.6(2) . . ?
C60 C55 C56 117.7(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.9(3) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.3(4) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.1(4) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 119.9(4) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 C59 121.0(4) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C62 C61 Si4 121.6(2) . . ?
C66 C61 Si4 121.2(2) . . ?
C66 C61 C62 117.2(3) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.2(3) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(3) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0(3) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.5(3) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 H66 119.1 . . ?
C65 C66 C61 121.9(3) . . ?
C65 C66 H66 119.1 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C73 119.4(6) . . ?
C72 C67 C73 120.6(7) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C73 H73A 109.5 . . ?
C67 C73 H73B 109.5 . . ?
C67 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75A C74A C79A 120.0 . . ?
C75A C74A C80A 113.7(5) . . ?
C79A C74A C80A 126.2(5) . . ?
C74A C75A H75A 120.0 . . ?
C76A C75A C74A 120.0 . . ?
C76A C75A H75A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C76A C77A C78A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C79A C78A C77A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C74A C79A H79A 120.0 . . ?
C78A C79A C74A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C74A C80A H80A 109.5 . . ?
C74A C80A H80B 109.5 . . ?
C74A C80A H80C 109.5 . . ?
H80A C80A H80B 109.5 . . ?
H80A C80A H80C 109.5 . . ?
H80B C80A H80C 109.5 . . ?
C79B C74B C75B 120.0 . . ?
C79B C74B C80B 117.4(8) . . ?
C75B C74B C80B 122.4(8) . . ?
C74B C79B H79B 120.0 . . ?
C74B C79B C78B 120.0 . . ?
C78B C79B H79B 120.0 . . ?
C79B C78B H78B 120.0 . . ?
C77B C78B C79B 120.0 . . ?
C77B C78B H78B 120.0 . . ?
C78B C77B H77B 120.0 . . ?
C76B C77B C78B 120.0 . . ?
C76B C77B H77B 120.0 . . ?
C77B C76B H76B 120.0 . . ?
C77B C76B C75B 120.0 . . ?
C75B C76B H76B 120.0 . . ?
C74B C75B H75B 120.0 . . ?
C76B C75B C74B 120.0 . . ?
C76B C75B H75B 120.0 . . ?
C74B C80B H80D 109.5 . . ?
C74B C80B H80E 109.5 . . ?
C74B C80B H80F 109.5 . . ?
H80D C80B H80E 109.5 . . ?
H80D C80B H80F 109.5 . . ?
H80E C80B H80F 109.5 . . ?
C82A C81A C86A 120.0 . . ?
C82A C81A C87A 114.0(5) . . ?
C86A C81A C87A 125.4(5) . . ?
C81A C82A H82A 120.0 . . ?
C81A C82A C83A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C83A C84A C85A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C81A C86A H86A 120.0 . . ?
C85A C86A C81A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C81A C87A H87A 109.5 . . ?
C81A C87A H87B 109.5 . . ?
C81A C87A H87C 109.5 . . ?
H87A C87A H87B 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C86B C81B C82B 120.0 . . ?
C86B C81B C87B 120.6(11) . . ?
C82B C81B C87B 119.0(12) . . ?
C81B C86B H86B 120.0 . . ?
C85B C86B C81B 120.0 . . ?
C85B C86B H86B 120.0 . . ?
C86B C85B H85B 120.0 . . ?
C86B C85B C84B 120.0 . . ?
C84B C85B H85B 120.0 . . ?
C85B C84B H84B 120.0 . . ?
C83B C84B C85B 120.0 . . ?
C83B C84B H84B 120.0 . . ?
C84B C83B H83B 120.0 . . ?
C82B C83B C84B 120.0 . . ?
C82B C83B H83B 120.0 . . ?
C81B C82B H82B 120.0 . . ?
C83B C82B C81B 120.0 . . ?
C83B C82B H82B 120.0 . . ?
C81B C87B H87D 109.5 . . ?
C81B C87B H87E 109.5 . . ?
C81B C87B H87F 109.5 . . ?
H87D C87B H87E 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C93A C88A C89A 120.0 . . ?
C93A C88A C94A 117.5(6) . . ?
C89A C88A C94A 122.2(6) . . ?
C88A C93A H93A 120.0 . . ?
C88A C93A C92A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C90A C91A C92A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C91A C90A C89A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C88A C89A H89A 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C88A C94A H94A 109.5 . . ?
C88A C94A H94B 109.5 . . ?
C88A C94A H94C 109.5 . . ?
H94A C94A H94B 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C88B C89B H89B 120.0 . . ?
C88B C89B C90B 120.0 . . ?
C90B C89B H89B 120.0 . . ?
C89B C88B C94B 133.0(13) . . ?
C93B C88B C89B 120.0 . . ?
C93B C88B C94B 106.9(13) . . ?
C88B C93B H93B 120.0 . . ?
C88B C93B C92B 120.0 . . ?
C92B C93B H93B 120.0 . . ?
C93B C92B H92B 120.0 . . ?
C91B C92B C93B 120.0 . . ?
C91B C92B H92B 120.0 . . ?
C92B C91B H91B 120.0 . . ?
C92B C91B C90B 120.0 . . ?
C90B C91B H91B 120.0 . . ?
C89B C90B H90B 120.0 . . ?
C91B C90B C89B 120.0 . . ?
C91B C90B H90B 120.0 . . ?
C88B C94B H94D 109.5 . . ?
C88B C94B H94E 109.5 . . ?
C88B C94B H94F 109.5 . . ?
H94D C94B H94E 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 O2 C25 C26 36.4(4) . . . . ?
Si1 O2 C25 C27 -85.8(4) . . . . ?
Si1 O2 C25 C28 155.7(3) . . . . ?
Si1 O3 C29 C30 87.5(3) . . . . ?
Si1 O3 C29 C31 -154.0(3) . . . . ?
Si1 O3 C29 C32 -33.6(4) . . . . ?
Si1 C1 C2 C3 174.4(3) . . . . ?
Si1 C1 C6 C5 -173.7(2) . . . . ?
Si1 C1 C6 C7 6.4(4) . . . . ?
Si2 O5 C33 C34 160.0(2) . . . . ?
Si2 O5 C33 C35 40.3(3) . . . . ?
Si2 O5 C33 C36 -81.1(3) . . . . ?
Si2 O6 C37 C38A 96.4(4) . . . . ?
Si2 O6 C37 C38B -74.2(10) . . . . ?
Si2 O6 C37 C39A -24.9(4) . . . . ?
Si2 O6 C37 C39B 164.4(10) . . . . ?
Si2 O6 C37 C40A -143.7(3) . . . . ?
Si2 O6 C37 C40B 41.6(10) . . . . ?
Si2 C14 C15 C16 178.1(2) . . . . ?
Si3 O8 C41 C42 -25.6(3) . . . . ?
Si3 O8 C41 C43 95.2(3) . . . . ?
Si3 O8 C41 C44 -144.5(2) . . . . ?
Si3 O9 C45 C46 35.6(4) . . . . ?
Si3 O9 C45 C47 -85.8(3) . . . . ?
Si3 O9 C45 C48 155.8(2) . . . . ?
Si4 C49 C50 C51 179.3(2) . . . . ?
Si4 C49 C54 C53 -179.9(3) . . . . ?
Si4 C55 C56 C57 173.9(2) . . . . ?
Si4 C55 C60 C59 -174.3(3) . . . . ?
Si4 C61 C62 C63 178.0(3) . . . . ?
Si4 C61 C66 C65 -179.2(2) . . . . ?
O1 Si1 O2 C25 32.4(3) . . . . ?
O1 Si1 O3 C29 77.7(3) . . . . ?
O1 Si1 C1 C2 -137.2(2) . . . . ?
O1 Si1 C1 C6 37.1(3) . . . . ?
O2 Si1 O1 Ce1 178.6(3) . . . . ?
O2 Si1 O3 C29 -47.2(3) . . . . ?
O2 Si1 C1 C2 -13.7(3) . . . . ?
O2 Si1 C1 C6 160.7(2) . . . . ?
O3 Si1 O1 Ce1 56.7(3) . . . . ?
O3 Si1 O2 C25 156.9(3) . . . . ?
O3 Si1 C1 C2 101.9(2) . . . . ?
O3 Si1 C1 C6 -83.8(3) . . . . ?
O4 Si2 O5 C33 28.4(3) . . . . ?
O4 Si2 O6 C37 70.1(3) . . . . ?
O4 Si2 C14 C13 37.6(3) . . . . ?
O4 Si2 C14 C15 -138.9(2) . . . . ?
O5 Si2 O4 Ce1 168.7(3) . . . . ?
O5 Si2 O6 C37 -55.4(3) . . . . ?
O5 Si2 C14 C13 161.5(2) . . . . ?
O5 Si2 C14 C15 -14.9(3) . . . . ?
O6 Si2 O4 Ce1 46.8(3) . . . . ?
O6 Si2 O5 C33 153.2(2) . . . . ?
O6 Si2 C14 C13 -83.6(3) . . . . ?
O6 Si2 C14 C15 99.9(2) . . . . ?
O7 Si3 O8 C41 71.3(2) . . . . ?
O7 Si3 O9 C45 34.7(3) . . . . ?
O7 Si3 C24 C19 35.4(2) . . . . ?
O7 Si3 C24 C23 -138.6(2) . . . . ?
O8 Si3 O7 Ce1 46.2(3) . . . . ?
O8 Si3 O9 C45 158.2(2) . . . . ?
O8 Si3 C24 C19 -85.7(2) . . . . ?
O8 Si3 C24 C23 100.2(2) . . . . ?
O9 Si3 O7 Ce1 166.5(2) . . . . ?
O9 Si3 O8 C41 -52.3(2) . . . . ?
O9 Si3 C24 C19 159.1(2) . . . . ?
O9 Si3 C24 C23 -15.0(2) . . . . ?
O10 Si4 C49 C50 133.4(2) . . . . ?
O10 Si4 C49 C54 -47.4(3) . . . . ?
O10 Si4 C55 C56 138.4(2) . . . . ?
O10 Si4 C55 C60 -46.1(3) . . . . ?
O10 Si4 C61 C62 -44.4(3) . . . . ?
O10 Si4 C61 C66 134.5(2) . . . . ?
C1 Si1 O1 Ce1 -60.1(3) . . . . ?
C1 Si1 O2 C25 -88.5(3) . . . . ?
C1 Si1 O3 C29 -164.0(2) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C1 C6 C7 C8 50.1(4) . . . . ?
C1 C6 C7 C12 -134.7(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
C2 C1 C6 C7 -179.1(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C5 C6 C7 C8 -129.8(3) . . . . ?
C5 C6 C7 C12 45.4(4) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C6 C7 C8 C9 175.1(2) . . . . ?
C6 C7 C12 C11 -174.8(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C7 C8 C9 C19 -174.5(2) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C8 C9 C19 C20 50.8(3) . . . . ?
C8 C9 C19 C24 -131.2(3) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C9 C10 C11 C13 -175.6(2) . . . . ?
C9 C19 C20 C21 177.4(2) . . . . ?
C9 C19 C24 Si3 8.4(3) . . . . ?
C9 C19 C24 C23 -177.5(2) . . . . ?
C10 C9 C19 C20 -123.8(3) . . . . ?
C10 C9 C19 C24 54.2(3) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C10 C11 C13 C14 -129.7(3) . . . . ?
C10 C11 C13 C18 51.7(4) . . . . ?
C11 C13 C14 Si2 4.7(4) . . . . ?
C11 C13 C14 C15 -178.8(3) . . . . ?
C11 C13 C18 C17 177.7(3) . . . . ?
C12 C7 C8 C9 -0.2(4) . . . . ?
C12 C11 C13 C14 54.0(4) . . . . ?
C12 C11 C13 C18 -124.6(3) . . . . ?
C13 C11 C12 C7 175.5(2) . . . . ?
C13 C14 C15 C16 1.4(4) . . . . ?
C14 Si2 O4 Ce1 -70.3(3) . . . . ?
C14 Si2 O5 C33 -92.7(3) . . . . ?
C14 Si2 O6 C37 -171.3(2) . . . . ?
C14 C13 C18 C17 -1.0(4) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C13 0.9(5) . . . . ?
C18 C13 C14 Si2 -176.7(2) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C19 C9 C10 C11 174.2(2) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C20 C19 C24 Si3 -173.6(2) . . . . ?
C20 C19 C24 C23 0.5(4) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 Si3 174.4(2) . . . . ?
C22 C23 C24 C19 -0.1(4) . . . . ?
C24 Si3 O7 Ce1 -71.4(3) . . . . ?
C24 Si3 O8 C41 -169.8(2) . . . . ?
C24 Si3 O9 C45 -86.7(2) . . . . ?
C24 C19 C20 C21 -0.7(4) . . . . ?
C49 Si4 C55 C56 -101.4(3) . . . . ?
C49 Si4 C55 C60 74.0(3) . . . . ?
C49 Si4 C61 C62 -164.5(2) . . . . ?
C49 Si4 C61 C66 14.4(3) . . . . ?
C49 C50 C51 C52 0.7(5) . . . . ?
C50 C49 C54 C53 -0.6(5) . . . . ?
C50 C51 C52 C53 -0.9(5) . . . . ?
C51 C52 C53 C54 0.3(6) . . . . ?
C52 C53 C54 C49 0.4(5) . . . . ?
C54 C49 C50 C51 0.0(4) . . . . ?
C55 Si4 C49 C50 13.4(3) . . . . ?
C55 Si4 C49 C54 -167.3(2) . . . . ?
C55 Si4 C61 C62 76.7(3) . . . . ?
C55 Si4 C61 C66 -104.4(2) . . . . ?
C55 C56 C57 C58 -0.1(5) . . . . ?
C56 C55 C60 C59 1.3(5) . . . . ?
C56 C57 C58 C59 2.2(6) . . . . ?
C57 C58 C59 C60 -2.5(7) . . . . ?
C58 C59 C60 C55 0.7(6) . . . . ?
C60 C55 C56 C57 -1.6(4) . . . . ?
C61 Si4 C49 C50 -106.8(2) . . . . ?
C61 Si4 C49 C54 72.4(3) . . . . ?
C61 Si4 C55 C56 17.4(3) . . . . ?
C61 Si4 C55 C60 -167.1(3) . . . . ?
C61 C62 C63 C64 1.0(5) . . . . ?
C62 C61 C66 C65 -0.3(4) . . . . ?
C62 C63 C64 C65 0.2(5) . . . . ?
C63 C64 C65 C66 -1.3(5) . . . . ?
C64 C65 C66 C61 1.4(5) . . . . ?
C66 C61 C62 C63 -0.9(5) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C73 C67 C68 C69 178.0(8) . . . . ?
C73 C67 C72 C71 -177.9(8) . . . . ?
C74A C75A C76A C77A 0.0 . . . . ?
C75A C74A C79A C78A 0.0 . . . . ?
C75A C76A C77A C78A 0.0 . . . . ?
C76A C77A C78A C79A 0.0 . . . . ?
C77A C78A C79A C74A 0.0 . . . . ?
C79A C74A C75A C76A 0.0 . . . . ?
C80A C74A C75A C76A -177.1(5) . . . . ?
C80A C74A C79A C78A 176.7(6) . . . . ?
C74B C79B C78B C77B 0.0 . . . . ?
C79B C74B C75B C76B 0.0 . . . . ?
C79B C78B C77B C76B 0.0 . . . . ?
C78B C77B C76B C75B 0.0 . . . . ?
C77B C76B C75B C74B 0.0 . . . . ?
C75B C74B C79B C78B 0.0 . . . . ?
C80B C74B C79B C78B -174.5(7) . . . . ?
C80B C74B C75B C76B 174.2(7) . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C82A C81A C86A C85A 0.0 . . . . ?
C82A C83A C84A C85A 0.0 . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C84A C85A C86A C81A 0.0 . . . . ?
C86A C81A C82A C83A 0.0 . . . . ?
C87A C81A C82A C83A 172.2(6) . . . . ?
C87A C81A C86A C85A -171.2(7) . . . . ?
C81B C86B C85B C84B 0.0 . . . . ?
C86B C81B C82B C83B 0.0 . . . . ?
C86B C85B C84B C83B 0.0 . . . . ?
C85B C84B C83B C82B 0.0 . . . . ?
C84B C83B C82B C81B 0.0 . . . . ?
C82B C81B C86B C85B 0.0 . . . . ?
C87B C81B C86B C85B -172.2(13) . . . . ?
C87B C81B C82B C83B 172.3(12) . . . . ?
C88A C93A C92A C91A 0.0 . . . . ?
C93A C88A C89A C90A 0.0 . . . . ?
C93A C92A C91A C90A 0.0 . . . . ?
C92A C91A C90A C89A 0.0 . . . . ?
C91A C90A C89A C88A 0.0 . . . . ?
C89A C88A C93A C92A 0.0 . . . . ?
C94A C88A C93A C92A 173.5(7) . . . . ?
C94A C88A C89A C90A -173.2(7) . . . . ?
C89B C88B C93B C92B 0.0 . . . . ?
C88B C89B C90B C91B 0.0 . . . . ?
C88B C93B C92B C91B 0.0 . . . . ?
C93B C92B C91B C90B 0.0 . . . . ?
C92B C91B C90B C89B 0.0 . . . . ?
C90B C89B C88B C93B 0.0 . . . . ?
C90B C89B C88B C94B 175.0(19) . . . . ?
C94B C88B C93B C92B -176.2(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.770
####################################################################### 
# 
# 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_mt-201
_database_code_depnum_ccdc_archive 'CCDC 2296828'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H77 O10 Si3 Tb'
_chemical_formula_sum            'C52 H77 O10 Si3 Tb'
_chemical_formula_weight         1105.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C52 H77 O10 Si3 Tb1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   13.9674(4)
_cell_length_b                   18.1707(4)
_cell_length_c                   21.7736(4)
_cell_angle_alpha                89.0799(15)
_cell_angle_beta                 88.765(2)
_cell_angle_gamma                87.017(2)
_cell_volume                     5516.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17069
_cell_measurement_temperature    140.01(10)
_cell_measurement_theta_max      72.3410
_cell_measurement_theta_min      3.8760
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.379
_exptl_absorpt_coefficient_mu    7.350
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -2 0.0457
0 1 2 0.0343
0 -2 -1 0.0643
0 1 -2 0.0798
-1 0 -1 0.0307
-1 -2 2 0.0596
-2 1 2 0.0291
1 -1 -1 0.0399
6 -3 -9 0.0367
9 3 3 0.0248
1 1 1 0.0229
9 -3 -2 0.0247
2 0 -1 0.0258

_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.063
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -1.0000 -2.0000 -0.1557 0.0180 0.0482
-0.0000 1.0000 2.0000 0.1557 -0.0180 -0.0482
-0.0000 -2.0000 -1.0000 -0.1696 0.0307 -0.0616
0.0000 1.0000 -2.0000 -0.0334 -0.0109 0.1624
-1.0000 0.0000 -1.0000 -0.0574 -0.1079 0.0442
-1.0000 -2.0000 2.0000 -0.0379 -0.0844 -0.2279
-2.0000 1.0000 2.0000 0.1355 -0.2374 -0.0651
1.0000 -1.0000 -1.0000 -0.0983 0.1259 0.0040
6.4950 -2.9123 -8.8423 -0.5305 0.7702 0.3540
8.6646 3.1348 3.1585 0.4285 0.8995 0.0857
1.0000 1.0000 1.0000 0.1185 0.0935 0.0129
8.5344 -3.0389 -1.7580 -0.1828 0.9831 -0.0090
2.0000 -0.0000 -1.0000 -0.0271 0.2212 0.0695

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45368
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.726
_diffrn_reflns_theta_min         3.148
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  -3.00   1.00    8.50    --  -40.66  56.00  69.00   27
  2  ω   -112.00 -15.00   1.00    8.50    --  -40.66 -56.00 -73.00   97
  3  ω     19.00  44.00   1.00    8.50    --   40.66 -56.00 -73.00   25
  4  ω     69.00  98.00   1.00    8.50    --   40.66  56.00  69.00   29
  5  ω     32.00  69.00   1.00   34.00    --  105.15 -56.00 -73.00   37
  6  ω    136.00 177.00   1.00   34.00    --  105.15  56.00  69.00   41
  7  ω   -111.00 -14.00   1.00    8.50    --  -40.66 -57.00-150.00   97
  8  ω    -19.00  73.00   1.00    8.50    --   40.66 -77.00   0.00   92
  9  ω    -19.00  58.00   1.00    8.50    --   40.66 -77.00 150.00   77
 10  ω     28.00  92.00   1.00    8.50    --   40.66-125.00 120.00   64
 11  ω     62.00 109.00   1.00   34.00    --  105.15-111.00 120.00   47
 12  ω     63.00 105.00   1.00   34.00    --  105.15 178.00 -60.00   42
 13  ω     77.00 136.00   1.00   34.00    --  105.15  30.00-180.00   59
 14  ω     63.00  93.00   1.00   34.00    --  105.15 178.00  60.00   30
 15  ω     33.00  60.00   1.00   34.00    --  105.15-111.00 120.00   27
 16  ω    117.00 146.00   1.00   34.00    --  105.15 178.00  60.00   29
 17  ω     32.00 108.00   1.00   34.00    --  105.15-111.00  30.00   76
 18  ω    135.00 174.00   1.00   34.00    --  105.15 111.00  30.00   39
 19  ω    115.00 143.00   1.00   34.00    --  105.15  77.00 150.00   28
 20  ω    107.00 177.00   1.00   34.00    --  105.15 111.00-180.00   70
 21  ω     77.00 175.00   1.00   34.00    --  105.15  30.00 -90.00   98
 22  ω    139.00 174.00   1.00   34.00    --  105.15  30.00-180.00   35
 23  ω    150.00 175.00   1.00   34.00    --  105.15  77.00 150.00   25
 24  ω     77.00 109.00   1.00   34.00    --  105.15-111.00-180.00   32
 25  ω     40.00 109.00   1.00   34.00    --  105.15-111.00 -90.00   69
 26  ω    111.00 138.00   1.00   34.00    --  105.15 111.00-150.00   27
 27  ω     35.00 132.00   1.00   34.00    --  105.15 -61.00  90.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0100978000
_diffrn_orient_matrix_UB_12      0.0611564000
_diffrn_orient_matrix_UB_13      0.0472683000
_diffrn_orient_matrix_UB_21      0.1096849000
_diffrn_orient_matrix_UB_22      -0.0144396000
_diffrn_orient_matrix_UB_23      -0.0017860000
_diffrn_orient_matrix_UB_31      0.0084266000
_diffrn_orient_matrix_UB_32      0.0571022000
_diffrn_orient_matrix_UB_33      -0.0526502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16912
_reflns_number_total             21318
_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       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.077
_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     1293
_refine_ls_number_reflns         21318
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.015
_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)+(0.0488P)²+1.7509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1072
_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
 O10-C53 \\sim O10-C49 \\sim O10-C56 \\sim O10-C52
 with sigma of 0.02
 C53-C54 \\sim C49-C50 \\sim C55-C54 \\sim C50-C51 \\sim C52-C51 \\sim C56-C55
 with sigma of 0.02
 C74-C69 \\sim C71-C69 \\sim C73-C69 \\sim C70-C69 \\sim C75-C69 \\sim C72-C69
 with sigma of 0.02
 C74-C73 \\sim C73-C75
 with sigma of 0.02
 C72-C71 \\sim C71-C70
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
C56: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=
 Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=1-FVAR(2)
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C108(H10S,H10T),
 C109(H10U,H10V), C110(H11A,H11B), C111(H11C,H11D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C22(H22),
 C23(H23), C24(H24), C25(H25), C36(H36), C37(H37), C38(H38), C39(H39), C58(H58),
  C60(H60), C62(H62), C64(H64), C65(H65), C66(H66), C67(H67), C81(H81),
 C82(H82), C83(H83), C84(H84), C95(H95), C96(H96), C97(H97), C98(H98)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C),
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C103(H10G,H10H,H10I), C105(H10J,
 H10K,H10L), C106(H10M,H10N,H10O), C107(H10P,H10Q,H10R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.50637(2) 0.20102(2) 0.61559(2) 0.02741(6) Uani 1 1 d . . . . .
Si1 Si 0.40292(8) 0.28339(5) 0.47882(5) 0.0296(2) Uani 1 1 d . . . . .
Si2 Si 0.76050(8) 0.16579(6) 0.61049(5) 0.0347(2) Uani 1 1 d . . . . .
Si3 Si 0.36554(7) 0.09149(5) 0.71924(4) 0.0276(2) Uani 1 1 d . . . . .
O1 O 0.4488(2) 0.27354(13) 0.54500(12) 0.0330(6) Uani 1 1 d . . . . .
O2 O 0.4782(2) 0.27639(13) 0.42041(12) 0.0321(6) Uani 1 1 d . . . . .
O3 O 0.3440(2) 0.36266(14) 0.46940(13) 0.0354(6) Uani 1 1 d . . . . .
O4 O 0.6587(2) 0.20521(17) 0.62579(13) 0.0394(7) Uani 1 1 d . . . . .
O5 O 0.7839(3) 0.08693(19) 0.64660(15) 0.0509(9) Uani 1 1 d . . . . .
O6 O 0.8509(2) 0.21645(16) 0.62331(13) 0.0397(7) Uani 1 1 d . . . . .
O7 O 0.4234(2) 0.15766(14) 0.69098(12) 0.0321(6) Uani 1 1 d . . . . .
O8 O 0.34072(19) 0.09876(15) 0.79272(12) 0.0321(6) Uani 1 1 d . . . . .
O9 O 0.2624(2) 0.07947(15) 0.68650(12) 0.0335(6) Uani 1 1 d . . . . .
O10 O 0.4921(2) 0.30847(16) 0.67730(14) 0.0459(8) Uani 1 1 d D U . . .
C1 C 0.4212(3) 0.10781(18) 0.51943(16) 0.0233(7) Uani 1 1 d . . . . .
C2 C 0.5119(3) 0.12319(18) 0.49463(16) 0.0239(7) Uani 1 1 d . . . . .
H2 H 0.515651 0.151734 0.457798 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5965(3) 0.09776(18) 0.52251(16) 0.0235(7) Uani 1 1 d . . . . .
C4 C 0.5909(3) 0.05379(18) 0.57633(16) 0.0250(7) Uani 1 1 d . . . . .
H4 H 0.648085 0.036003 0.595620 0.030 Uiso 1 1 calc R U . . .
C5 C 0.5020(3) 0.03617(18) 0.60152(16) 0.0233(7) Uani 1 1 d . . . . .
C6 C 0.4177(3) 0.06377(18) 0.57318(15) 0.0229(7) Uani 1 1 d . . . . .
H6 H 0.357245 0.052469 0.590648 0.028 Uiso 1 1 calc R U . . .
C7 C 0.3314(3) 0.13523(19) 0.48908(16) 0.0253(7) Uani 1 1 d . . . . .
C8 C 0.2590(3) 0.0858(2) 0.48279(17) 0.0290(8) Uani 1 1 d . . . . .
H8 H 0.267648 0.037492 0.499824 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1759(3) 0.1050(2) 0.4527(2) 0.0396(10) Uani 1 1 d . . . . .
H9 H 0.127724 0.070420 0.448899 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1632(3) 0.1757(2) 0.4279(2) 0.0451(11) Uani 1 1 d . . . . .
H10 H 0.106645 0.189487 0.406208 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2333(3) 0.2260(2) 0.4349(2) 0.0393(9) Uani 1 1 d . . . . .
H11 H 0.222978 0.274394 0.418357 0.047 Uiso 1 1 calc R U . . .
C12 C 0.3187(3) 0.2081(2) 0.46564(17) 0.0293(8) Uani 1 1 d . . . . .
C13 C 0.5571(3) 0.3198(2) 0.40077(19) 0.0348(9) Uani 1 1 d . . . . .
C14 C 0.6197(4) 0.3345(3) 0.4544(2) 0.0605(15) Uani 1 1 d . . . . .
H14A H 0.582549 0.363784 0.484855 0.091 Uiso 1 1 calc R U . . .
H14B H 0.674875 0.361608 0.439973 0.091 Uiso 1 1 calc R U . . .
H14C H 0.642253 0.287538 0.473209 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5184(4) 0.3918(3) 0.3716(2) 0.0503(12) Uani 1 1 d . . . . .
H15A H 0.475387 0.380992 0.338311 0.076 Uiso 1 1 calc R U . . .
H15B H 0.571881 0.419310 0.355048 0.076 Uiso 1 1 calc R U . . .
H15C H 0.482999 0.421259 0.402723 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6136(4) 0.2745(3) 0.3528(2) 0.0556(13) Uani 1 1 d . . . . .
H16A H 0.635715 0.227162 0.371099 0.083 Uiso 1 1 calc R U . . .
H16B H 0.669066 0.301379 0.338459 0.083 Uiso 1 1 calc R U . . .
H16C H 0.572433 0.265848 0.318085 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2950(4) 0.4110(2) 0.5126(2) 0.0480(11) Uani 1 1 d . . . . .
C18 C 0.2299(4) 0.3699(3) 0.5553(3) 0.0642(15) Uani 1 1 d . . . . .
H18A H 0.267860 0.332533 0.578568 0.096 Uiso 1 1 calc R U . . .
H18B H 0.182122 0.345827 0.531424 0.096 Uiso 1 1 calc R U . . .
H18C H 0.197309 0.404514 0.583905 0.096 Uiso 1 1 calc R U . . .
C19 C 0.3718(5) 0.4463(3) 0.5518(3) 0.080(2) Uani 1 1 d . . . . .
H19A H 0.340550 0.483500 0.578655 0.119 Uiso 1 1 calc R U . . .
H19B H 0.418430 0.469718 0.524523 0.119 Uiso 1 1 calc R U . . .
H19C H 0.404898 0.408046 0.576843 0.119 Uiso 1 1 calc R U . . .
C20 C 0.2425(6) 0.4695(3) 0.4747(3) 0.095(3) Uani 1 1 d . . . . .
H20A H 0.192503 0.447185 0.451459 0.142 Uiso 1 1 calc R U . . .
H20B H 0.287763 0.492348 0.446157 0.142 Uiso 1 1 calc R U . . .
H20C H 0.213046 0.507177 0.501893 0.142 Uiso 1 1 calc R U . . .
C21 C 0.6924(3) 0.11266(19) 0.49416(17) 0.0275(7) Uani 1 1 d . . . . .
C22 C 0.7039(3) 0.0986(2) 0.43104(18) 0.0306(8) Uani 1 1 d . . . . .
H22 H 0.650857 0.084363 0.408260 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7920(3) 0.1056(2) 0.4020(2) 0.0401(10) Uani 1 1 d . . . . .
H23 H 0.799591 0.096032 0.359312 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8690(3) 0.1263(2) 0.4352(2) 0.0443(10) Uani 1 1 d . . . . .
H24 H 0.930207 0.129480 0.415685 0.053 Uiso 1 1 calc R U . . .
C25 C 0.8569(3) 0.1427(2) 0.4972(2) 0.0387(9) Uani 1 1 d . . . . .
H25 H 0.910106 0.158300 0.519229 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7685(3) 0.1369(2) 0.52802(18) 0.0312(8) Uani 1 1 d . . . . .
C27 C 0.7944(4) 0.0633(3) 0.7089(2) 0.0589(15) Uani 1 1 d . . . . .
C28 C 0.7018(4) 0.0677(5) 0.7411(2) 0.080(2) Uani 1 1 d . . . . .
H28A H 0.683469 0.119304 0.749822 0.120 Uiso 1 1 calc R U . . .
H28B H 0.706255 0.039453 0.779728 0.120 Uiso 1 1 calc R U . . .
H28C H 0.653314 0.047201 0.715316 0.120 Uiso 1 1 calc R U . . .
C29 C 0.8745(4) 0.0973(3) 0.7374(2) 0.0577(14) Uani 1 1 d . . . . .
H29A H 0.932053 0.090450 0.711155 0.087 Uiso 1 1 calc R U . . .
H29B H 0.886225 0.074133 0.777669 0.087 Uiso 1 1 calc R U . . .
H29C H 0.858912 0.150079 0.742472 0.087 Uiso 1 1 calc R U . . .
C30 C 0.8217(6) -0.0224(3) 0.7047(3) 0.0750(18) Uani 1 1 d . . . . .
H30A H 0.769743 -0.047043 0.685164 0.112 Uiso 1 1 calc R U . . .
H30B H 0.831141 -0.043032 0.746122 0.112 Uiso 1 1 calc R U . . .
H30C H 0.880961 -0.030095 0.680229 0.112 Uiso 1 1 calc R U . . .
C31 C 0.8630(3) 0.2948(3) 0.6199(2) 0.0457(11) Uani 1 1 d . . . . .
C32 C 0.8004(4) 0.3308(3) 0.5709(3) 0.0567(13) Uani 1 1 d . . . . .
H32A H 0.819431 0.310664 0.530740 0.085 Uiso 1 1 calc R U . . .
H32B H 0.808103 0.384149 0.570354 0.085 Uiso 1 1 calc R U . . .
H32C H 0.733192 0.321041 0.579935 0.085 Uiso 1 1 calc R U . . .
C33 C 0.8382(5) 0.3248(4) 0.6834(3) 0.0768(18) Uani 1 1 d . . . . .
H33A H 0.773015 0.311960 0.695453 0.115 Uiso 1 1 calc R U . . .
H33B H 0.841774 0.378514 0.682647 0.115 Uiso 1 1 calc R U . . .
H33C H 0.883677 0.303195 0.713155 0.115 Uiso 1 1 calc R U . . .
C34 C 0.9676(4) 0.3041(3) 0.6059(3) 0.0706(17) Uani 1 1 d . . . . .
H34A H 1.005924 0.282294 0.639368 0.106 Uiso 1 1 calc R U . . .
H34B H 0.979222 0.356706 0.601814 0.106 Uiso 1 1 calc R U . . .
H34C H 0.985801 0.279395 0.567391 0.106 Uiso 1 1 calc R U . . .
C35 C 0.4968(3) -0.01432(18) 0.65662(16) 0.0240(7) Uani 1 1 d . . . . .
C36 C 0.5552(3) -0.0793(2) 0.65550(17) 0.0296(8) Uani 1 1 d . . . . .
H36 H 0.597338 -0.088529 0.621345 0.035 Uiso 1 1 calc R U . . .
C37 C 0.5525(3) -0.1303(2) 0.70344(19) 0.0359(9) Uani 1 1 d . . . . .
H37 H 0.592643 -0.174155 0.702259 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4907(3) -0.1168(2) 0.75308(19) 0.0390(9) Uani 1 1 d . . . . .
H38 H 0.487094 -0.151891 0.785740 0.047 Uiso 1 1 calc R U . . .
C39 C 0.4344(3) -0.0519(2) 0.75487(18) 0.0346(9) Uani 1 1 d . . . . .
H39 H 0.393232 -0.043150 0.789585 0.042 Uiso 1 1 calc R U . . .
C40 C 0.4353(3) 0.0015(2) 0.70764(16) 0.0274(7) Uani 1 1 d . . . . .
C41 C 0.3919(3) 0.1258(2) 0.84354(18) 0.0371(9) Uani 1 1 d . . . . .
C42 C 0.3446(5) 0.2008(3) 0.8592(2) 0.0600(14) Uani 1 1 d . . . . .
H42A H 0.347901 0.233730 0.823204 0.090 Uiso 1 1 calc R U . . .
H42B H 0.378093 0.221908 0.893298 0.090 Uiso 1 1 calc R U . . .
H42C H 0.277309 0.195025 0.871155 0.090 Uiso 1 1 calc R U . . .
C43 C 0.3763(4) 0.0725(3) 0.8969(2) 0.0522(12) Uani 1 1 d . . . . .
H43A H 0.307810 0.064040 0.901580 0.078 Uiso 1 1 calc R U . . .
H43B H 0.399247 0.093473 0.934722 0.078 Uiso 1 1 calc R U . . .
H43C H 0.411885 0.025636 0.888769 0.078 Uiso 1 1 calc R U . . .
C44 C 0.4971(4) 0.1301(4) 0.8291(2) 0.0608(15) Uani 1 1 d . . . . .
H44A H 0.525006 0.080708 0.820453 0.091 Uiso 1 1 calc R U . . .
H44B H 0.528871 0.150174 0.864427 0.091 Uiso 1 1 calc R U . . .
H44C H 0.506022 0.162340 0.793168 0.091 Uiso 1 1 calc R U . . .
C45 C 0.1802(3) 0.1288(2) 0.6777(2) 0.0378(9) Uani 1 1 d . . . . .
C46 C 0.1334(3) 0.1499(3) 0.7383(2) 0.0448(10) Uani 1 1 d . . . . .
H46A H 0.115492 0.105265 0.760752 0.067 Uiso 1 1 calc R U . . .
H46B H 0.075823 0.181690 0.731020 0.067 Uiso 1 1 calc R U . . .
H46C H 0.178370 0.176316 0.762647 0.067 Uiso 1 1 calc R U . . .
C47 C 0.2113(4) 0.1989(3) 0.6428(2) 0.0522(12) Uani 1 1 d . . . . .
H47A H 0.250930 0.227216 0.669502 0.078 Uiso 1 1 calc R U . . .
H47B H 0.154275 0.229211 0.631220 0.078 Uiso 1 1 calc R U . . .
H47C H 0.248399 0.184702 0.605802 0.078 Uiso 1 1 calc R U . . .
C48 C 0.1137(3) 0.0885(3) 0.6377(2) 0.0427(10) Uani 1 1 d . . . . .
H48A H 0.146333 0.076533 0.598517 0.064 Uiso 1 1 calc R U . . .
H48B H 0.055964 0.119956 0.629966 0.064 Uiso 1 1 calc R U . . .
H48C H 0.095774 0.042957 0.658588 0.064 Uiso 1 1 calc R U . . .
C49 C 0.421(2) 0.3279(13) 0.7246(13) 0.062(5) Uani 0.300(17) 1 d D U P A 1
H49A H 0.440091 0.305689 0.764611 0.075 Uiso 0.300(17) 1 calc R U P A 1
H49B H 0.357807 0.310096 0.713931 0.075 Uiso 0.300(17) 1 calc R U P A 1
C50 C 0.4163(19) 0.4120(12) 0.7279(14) 0.071(4) Uani 0.300(17) 1 d D U P A 1
H50A H 0.393884 0.429993 0.768675 0.086 Uiso 0.300(17) 1 calc R U P A 1
H50B H 0.376601 0.435609 0.695267 0.086 Uiso 0.300(17) 1 calc R U P A 1
C51 C 0.524(3) 0.421(3) 0.717(3) 0.072(5) Uani 0.300(17) 1 d D U P A 1
H51A H 0.537889 0.473049 0.707953 0.086 Uiso 0.300(17) 1 calc R U P A 1
H51B H 0.562103 0.402242 0.751813 0.086 Uiso 0.300(17) 1 calc R U P A 1
C52 C 0.542(2) 0.3736(11) 0.6602(12) 0.058(4) Uani 0.300(17) 1 d D U P A 1
H52A H 0.515300 0.397814 0.622931 0.069 Uiso 0.300(17) 1 calc R U P A 1
H52B H 0.611663 0.361865 0.653296 0.069 Uiso 0.300(17) 1 calc R U P A 1
C53 C 0.4036(7) 0.3335(6) 0.7085(5) 0.057(3) Uani 0.700(17) 1 d D U P A 2
H53A H 0.370118 0.291714 0.727287 0.069 Uiso 0.700(17) 1 calc R U P A 2
H53B H 0.359817 0.361044 0.680137 0.069 Uiso 0.700(17) 1 calc R U P A 2
C54 C 0.4410(8) 0.3842(6) 0.7579(5) 0.073(3) Uani 0.700(17) 1 d D U P A 2
H54A H 0.389561 0.418742 0.773810 0.087 Uiso 0.700(17) 1 calc R U P A 2
H54B H 0.469551 0.355368 0.792518 0.087 Uiso 0.700(17) 1 calc R U P A 2
C55 C 0.5166(13) 0.4243(12) 0.7209(12) 0.079(3) Uani 0.700(17) 1 d D U P A 2
H55A H 0.487102 0.463167 0.693922 0.094 Uiso 0.700(17) 1 calc R U P A 2
H55B H 0.562953 0.446500 0.748016 0.094 Uiso 0.700(17) 1 calc R U P A 2
C56 C 0.5634(8) 0.3617(6) 0.6841(7) 0.070(3) Uani 0.700(17) 1 d D U P A 2
H56A H 0.585315 0.379866 0.643315 0.085 Uiso 0.700(17) 1 calc R U P A 2
H56B H 0.619470 0.339314 0.705883 0.085 Uiso 0.700(17) 1 calc R U P A 2
Tb2 Tb 0.05169(2) 0.70342(2) 0.87716(2) 0.02502(6) Uani 1 1 d . . . . .
Si4 Si -0.01917(7) 0.58232(6) 0.76017(4) 0.0278(2) Uani 1 1 d . . . . .
Si5 Si 0.28530(7) 0.68593(6) 0.94644(5) 0.0288(2) Uani 1 1 d . . . . .
Si6 Si -0.13827(7) 0.78827(5) 0.96688(5) 0.0263(2) Uani 1 1 d . . . . .
O11 O 0.0230(2) 0.65102(14) 0.79243(11) 0.0316(6) Uani 1 1 d . . . . .
O12 O -0.1329(2) 0.57259(17) 0.77277(13) 0.0376(6) Uani 1 1 d . . . . .
O13 O -0.0051(2) 0.58309(15) 0.68550(12) 0.0333(6) Uani 1 1 d . . . . .
O14 O 0.19361(19) 0.71664(15) 0.90928(12) 0.0319(6) Uani 1 1 d . . . . .
O15 O 0.3472(2) 0.61801(15) 0.91362(13) 0.0366(6) Uani 1 1 d . . . . .
O16 O 0.36209(19) 0.74885(15) 0.95816(13) 0.0346(6) Uani 1 1 d . . . . .
O17 O -0.06234(19) 0.77557(13) 0.91193(12) 0.0296(5) Uani 1 1 d . . . . .
O18 O -0.09047(19) 0.79511(14) 1.03404(12) 0.0313(6) Uani 1 1 d . . . . .
O19 O -0.2094(2) 0.86200(14) 0.95902(12) 0.0313(6) Uani 1 1 d . . . . .
O20 O 0.0913(2) 0.80372(15) 0.81025(13) 0.0382(6) Uani 1 1 d . . . . .
C57 C 0.0480(3) 0.54076(18) 0.90101(15) 0.0240(7) Uani 1 1 d . . . . .
C58 C 0.1153(3) 0.56299(18) 0.94305(16) 0.0243(7) Uani 1 1 d . . . . .
H58 H 0.180855 0.547064 0.937938 0.029 Uiso 1 1 calc R U . . .
C59 C 0.0873(3) 0.60824(18) 0.99232(16) 0.0237(7) Uani 1 1 d . . . . .
C60 C -0.0090(3) 0.63265(18) 0.99920(16) 0.0245(7) Uani 1 1 d . . . . .
H60 H -0.027779 0.664420 1.032044 0.029 Uiso 1 1 calc R U . . .
C61 C -0.0787(3) 0.61088(18) 0.95821(16) 0.0233(7) Uani 1 1 d . . . . .
C62 C -0.0485(3) 0.56481(18) 0.90953(16) 0.0243(7) Uani 1 1 d . . . . .
H62 H -0.094563 0.549525 0.881608 0.029 Uiso 1 1 calc R U . . .
C63 C 0.0761(3) 0.48708(19) 0.85146(17) 0.0262(7) Uani 1 1 d . . . . .
C64 C 0.1340(3) 0.4249(2) 0.86836(18) 0.0314(8) Uani 1 1 d . . . . .
H64 H 0.159410 0.421382 0.908479 0.038 Uiso 1 1 calc R U . . .
C65 C 0.1545(4) 0.3686(2) 0.8272(2) 0.0431(10) Uani 1 1 d . . . . .
H65 H 0.193502 0.326583 0.839108 0.052 Uiso 1 1 calc R U . . .
C66 C 0.1176(4) 0.3740(2) 0.7684(2) 0.0442(10) Uani 1 1 d . . . . .
H66 H 0.129482 0.334991 0.740312 0.053 Uiso 1 1 calc R U . . .
C67 C 0.0630(3) 0.4370(2) 0.75105(19) 0.0367(9) Uani 1 1 d . . . . .
H67 H 0.039546 0.440673 0.710420 0.044 Uiso 1 1 calc R U . . .
C68 C 0.0415(3) 0.4951(2) 0.79139(17) 0.0293(8) Uani 1 1 d . . . . .
C69 C -0.2172(3) 0.6116(3) 0.7499(2) 0.0535(13) Uani 1 1 d D U . . .
C70 C -0.291(2) 0.5536(19) 0.741(2) 0.079(10) Uani 0.136(9) 1 d D U P B 1
H70A H -0.264135 0.515033 0.714147 0.119 Uiso 0.136(9) 1 calc R U P B 1
H70B H -0.348914 0.576853 0.723155 0.119 Uiso 0.136(9) 1 calc R U P B 1
H70C H -0.307755 0.531632 0.781369 0.119 Uiso 0.136(9) 1 calc R U P B 1
C71 C -0.216(4) 0.663(2) 0.6958(14) 0.089(11) Uani 0.136(9) 1 d D U P B 1
H71A H -0.194240 0.711157 0.708686 0.134 Uiso 0.136(9) 1 calc R U P B 1
H71B H -0.280154 0.669804 0.679142 0.134 Uiso 0.136(9) 1 calc R U P B 1
H71C H -0.171328 0.642988 0.664149 0.134 Uiso 0.136(9) 1 calc R U P B 1
C72 C -0.256(3) 0.650(3) 0.8075(13) 0.076(10) Uani 0.136(9) 1 d D U P B 1
H72A H -0.252879 0.615610 0.842471 0.113 Uiso 0.136(9) 1 calc R U P B 1
H72B H -0.322515 0.667825 0.801376 0.113 Uiso 0.136(9) 1 calc R U P B 1
H72C H -0.216972 0.692231 0.815810 0.113 Uiso 0.136(9) 1 calc R U P B 1
C73 C -0.2401(5) 0.5761(6) 0.6898(3) 0.096(3) Uani 0.864(9) 1 d D U P B 2
H73A H -0.185646 0.579954 0.660949 0.143 Uiso 0.864(9) 1 calc R U P B 2
H73B H -0.297133 0.601399 0.672297 0.143 Uiso 0.864(9) 1 calc R U P B 2
H73C H -0.252232 0.524063 0.697223 0.143 Uiso 0.864(9) 1 calc R U P B 2
C74 C -0.1960(5) 0.6917(4) 0.7352(4) 0.085(3) Uani 0.864(9) 1 d D U P B 2
H74A H -0.178731 0.716152 0.772909 0.128 Uiso 0.864(9) 1 calc R U P B 2
H74B H -0.253059 0.717290 0.717944 0.128 Uiso 0.864(9) 1 calc R U P B 2
H74C H -0.142654 0.693172 0.705302 0.128 Uiso 0.864(9) 1 calc R U P B 2
C75 C -0.2947(5) 0.6046(6) 0.7968(4) 0.090(3) Uani 0.864(9) 1 d D U P B 2
H75A H -0.302649 0.552328 0.806331 0.135 Uiso 0.864(9) 1 calc R U P B 2
H75B H -0.354826 0.626833 0.780902 0.135 Uiso 0.864(9) 1 calc R U P B 2
H75C H -0.278053 0.629931 0.834185 0.135 Uiso 0.864(9) 1 calc R U P B 2
C76 C 0.0683(3) 0.6091(3) 0.6445(2) 0.0441(10) Uani 1 1 d . . . . .
C77 C 0.0701(6) 0.6920(3) 0.6465(3) 0.088(2) Uani 1 1 d . . . . .
H77A H 0.008191 0.713958 0.633278 0.132 Uiso 1 1 calc R U . . .
H77B H 0.121191 0.708769 0.618989 0.132 Uiso 1 1 calc R U . . .
H77C H 0.081938 0.707095 0.688566 0.132 Uiso 1 1 calc R U . . .
C78 C 0.1654(4) 0.5752(3) 0.6630(3) 0.0629(15) Uani 1 1 d . . . . .
H78A H 0.180172 0.591196 0.704313 0.094 Uiso 1 1 calc R U . . .
H78B H 0.214851 0.591221 0.633781 0.094 Uiso 1 1 calc R U . . .
H78C H 0.163968 0.521347 0.662643 0.094 Uiso 1 1 calc R U . . .
C79 C 0.0457(5) 0.5830(5) 0.5817(3) 0.096(3) Uani 1 1 d . . . . .
H79A H 0.038643 0.529611 0.583128 0.143 Uiso 1 1 calc R U . . .
H79B H 0.097988 0.594447 0.552913 0.143 Uiso 1 1 calc R U . . .
H79C H -0.014147 0.607878 0.567994 0.143 Uiso 1 1 calc R U . . .
C80 C 0.1593(3) 0.62387(19) 1.03942(16) 0.0261(7) Uani 1 1 d . . . . .
C81 C 0.1343(3) 0.6088(2) 1.10105(17) 0.0323(8) Uani 1 1 d . . . . .
H81 H 0.070459 0.597039 1.111590 0.039 Uiso 1 1 calc R U . . .
C82 C 0.2017(4) 0.6109(3) 1.14643(19) 0.0436(10) Uani 1 1 d . . . . .
H82 H 0.184359 0.599953 1.187891 0.052 Uiso 1 1 calc R U . . .
C83 C 0.2940(4) 0.6288(3) 1.1315(2) 0.0490(11) Uani 1 1 d . . . . .
H83 H 0.341345 0.628333 1.162188 0.059 Uiso 1 1 calc R U . . .
C84 C 0.3173(3) 0.6475(3) 1.0709(2) 0.0411(10) Uani 1 1 d . . . . .
H84 H 0.380544 0.661483 1.061220 0.049 Uiso 1 1 calc R U . . .
C85 C 0.2509(3) 0.6465(2) 1.02396(18) 0.0309(8) Uani 1 1 d . . . . .
C86 C 0.3884(3) 0.6102(3) 0.8532(2) 0.0423(10) Uani 1 1 d . . . . .
C87 C 0.4378(4) 0.6801(3) 0.8326(2) 0.0586(14) Uani 1 1 d . . . . .
H87A H 0.469651 0.671998 0.792598 0.088 Uiso 1 1 calc R U . . .
H87B H 0.485420 0.691795 0.862894 0.088 Uiso 1 1 calc R U . . .
H87C H 0.389809 0.721215 0.829250 0.088 Uiso 1 1 calc R U . . .
C88 C 0.3101(4) 0.5931(4) 0.8089(2) 0.0613(14) Uani 1 1 d . . . . .
H88A H 0.262829 0.634877 0.807086 0.092 Uiso 1 1 calc R U . . .
H88B H 0.278501 0.548919 0.823225 0.092 Uiso 1 1 calc R U . . .
H88C H 0.338490 0.584675 0.767944 0.092 Uiso 1 1 calc R U . . .
C89 C 0.4621(4) 0.5459(3) 0.8579(3) 0.0603(14) Uani 1 1 d . . . . .
H89A H 0.489268 0.535000 0.816950 0.090 Uiso 1 1 calc R U . . .
H89B H 0.431163 0.502492 0.874519 0.090 Uiso 1 1 calc R U . . .
H89C H 0.513349 0.558851 0.885113 0.090 Uiso 1 1 calc R U . . .
C90 C 0.3505(3) 0.8245(2) 0.9771(2) 0.0393(9) Uani 1 1 d . . . . .
C91 C 0.2987(4) 0.8292(3) 1.0398(2) 0.0501(11) Uani 1 1 d . . . . .
H91A H 0.335030 0.799252 1.069964 0.075 Uiso 1 1 calc R U . . .
H91B H 0.234347 0.810653 1.036482 0.075 Uiso 1 1 calc R U . . .
H91C H 0.293490 0.880580 1.052891 0.075 Uiso 1 1 calc R U . . .
C92 C 0.4513(4) 0.8502(3) 0.9829(3) 0.0566(13) Uani 1 1 d . . . . .
H92A H 0.448342 0.901777 0.995671 0.085 Uiso 1 1 calc R U . . .
H92B H 0.485153 0.845966 0.943093 0.085 Uiso 1 1 calc R U . . .
H92C H 0.485581 0.819606 1.013575 0.085 Uiso 1 1 calc R U . . .
C93 C 0.2952(4) 0.8713(3) 0.9295(2) 0.0523(12) Uani 1 1 d . . . . .
H93A H 0.230938 0.852803 0.925499 0.078 Uiso 1 1 calc R U . . .
H93B H 0.329339 0.868325 0.889766 0.078 Uiso 1 1 calc R U . . .
H93C H 0.289705 0.922634 0.942704 0.078 Uiso 1 1 calc R U . . .
C94 C -0.1816(3) 0.6332(2) 0.96675(16) 0.0253(7) Uani 1 1 d . . . . .
C95 C -0.2460(3) 0.5765(2) 0.96826(17) 0.0306(8) Uani 1 1 d . . . . .
H95 H -0.222464 0.527148 0.962012 0.037 Uiso 1 1 calc R U . . .
C96 C -0.3430(3) 0.5910(2) 0.97864(19) 0.0360(9) Uani 1 1 d . . . . .
H96 H -0.385472 0.551840 0.980708 0.043 Uiso 1 1 calc R U . . .
C97 C -0.3780(3) 0.6637(2) 0.9861(2) 0.0383(9) Uani 1 1 d . . . . .
H97 H -0.444654 0.674576 0.992545 0.046 Uiso 1 1 calc R U . . .
C98 C -0.3147(3) 0.7201(2) 0.98392(18) 0.0334(8) Uani 1 1 d . . . . .
H98 H -0.339365 0.769405 0.988637 0.040 Uiso 1 1 calc R U . . .
C99 C -0.2153(3) 0.7068(2) 0.97501(16) 0.0280(7) Uani 1 1 d . . . . .
C100 C -0.0293(3) 0.8495(2) 1.0578(2) 0.0385(9) Uani 1 1 d . . . . .
C101 C 0.0270(4) 0.8103(3) 1.1085(2) 0.0562(13) Uani 1 1 d . . . . .
H10A H 0.069066 0.770935 1.090826 0.084 Uiso 1 1 calc R U . . .
H10B H -0.017565 0.789002 1.138415 0.084 Uiso 1 1 calc R U . . .
H10C H 0.065793 0.845561 1.129034 0.084 Uiso 1 1 calc R U . . .
C102 C 0.0371(3) 0.8772(3) 1.0072(2) 0.0502(12) Uani 1 1 d . . . . .
H10D H 0.080338 0.912011 1.024389 0.075 Uiso 1 1 calc R U . . .
H10E H -0.001069 0.902089 0.975022 0.075 Uiso 1 1 calc R U . . .
H10F H 0.074912 0.835467 0.989606 0.075 Uiso 1 1 calc R U . . .
C103 C -0.0926(4) 0.9137(2) 1.0835(2) 0.0482(11) Uani 1 1 d . . . . .
H10G H -0.136644 0.895008 1.115022 0.072 Uiso 1 1 calc R U . . .
H10H H -0.129587 0.937406 1.050220 0.072 Uiso 1 1 calc R U . . .
H10I H -0.052149 0.949658 1.101697 0.072 Uiso 1 1 calc R U . . .
C104 C -0.2399(3) 0.9061(2) 0.90702(18) 0.0345(9) Uani 1 1 d . . . . .
C105 C -0.3283(3) 0.9516(3) 0.9282(2) 0.0467(11) Uani 1 1 d . . . . .
H10J H -0.312131 0.982048 0.962838 0.070 Uiso 1 1 calc R U . . .
H10K H -0.378634 0.918661 0.941108 0.070 Uiso 1 1 calc R U . . .
H10L H -0.351383 0.983449 0.894296 0.070 Uiso 1 1 calc R U . . .
C106 C -0.1600(4) 0.9567(3) 0.8894(2) 0.0500(12) Uani 1 1 d . . . . .
H10M H -0.179764 0.988125 0.854480 0.075 Uiso 1 1 calc R U . . .
H10N H -0.101949 0.926911 0.878020 0.075 Uiso 1 1 calc R U . . .
H10O H -0.146655 0.987558 0.924400 0.075 Uiso 1 1 calc R U . . .
C107 C -0.2643(4) 0.8573(3) 0.8538(2) 0.0445(10) Uani 1 1 d . . . . .
H10P H -0.315565 0.825294 0.866751 0.067 Uiso 1 1 calc R U . . .
H10Q H -0.207283 0.826987 0.841412 0.067 Uiso 1 1 calc R U . . .
H10R H -0.285743 0.888340 0.818967 0.067 Uiso 1 1 calc R U . . .
C108 C 0.1823(3) 0.8277(3) 0.7871(2) 0.0462(11) Uani 1 1 d . . . . .
H10S H 0.197588 0.807297 0.745951 0.055 Uiso 1 1 calc R U . . .
H10T H 0.234592 0.812365 0.815290 0.055 Uiso 1 1 calc R U . . .
C109 C 0.1679(4) 0.9114(3) 0.7839(3) 0.0591(14) Uani 1 1 d . . . . .
H10U H 0.211330 0.932871 0.752696 0.071 Uiso 1 1 calc R U . . .
H10V H 0.178539 0.933644 0.824226 0.071 Uiso 1 1 calc R U . . .
C110 C 0.0631(4) 0.9221(3) 0.7654(3) 0.0758(19) Uani 1 1 d . . . . .
H11A H 0.029375 0.960940 0.790285 0.091 Uiso 1 1 calc R U . . .
H11B H 0.058553 0.936258 0.721424 0.091 Uiso 1 1 calc R U . . .
C111 C 0.0198(4) 0.8476(3) 0.7776(3) 0.0564(13) Uani 1 1 d . . . . .
H11C H -0.039968 0.853684 0.802688 0.068 Uiso 1 1 calc R U . . .
H11D H 0.005000 0.824056 0.738486 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.150(3) . ?
Tb1 O4 2.150(3) . ?
Tb1 O7 2.152(2) . ?
Tb1 O10 2.385(3) . ?
Tb1 C1 3.017(3) . ?
Tb1 C2 3.007(3) . ?
Tb1 C3 2.996(3) . ?
Tb1 C4 2.997(3) . ?
Tb1 C5 3.020(3) . ?
Tb1 C6 3.008(3) . ?
Si1 O1 1.593(3) . ?
Si1 O2 1.635(3) . ?
Si1 O3 1.633(3) . ?
Si1 C12 1.880(4) . ?
Si2 O4 1.589(3) . ?
Si2 O5 1.644(3) . ?
Si2 O6 1.632(3) . ?
Si2 C26 1.878(4) . ?
Si3 O7 1.592(3) . ?
Si3 O8 1.636(3) . ?
Si3 O9 1.647(3) . ?
Si3 C40 1.878(4) . ?
O2 C13 1.442(5) . ?
O3 C17 1.435(5) . ?
O5 C27 1.424(5) . ?
O6 C31 1.443(5) . ?
O8 C41 1.437(5) . ?
O9 C45 1.433(5) . ?
O10 C49 1.450(14) . ?
O10 C52 1.446(14) . ?
O10 C53 1.453(9) . ?
O10 C56 1.435(8) . ?
C1 C2 1.407(5) . ?
C1 C6 1.408(5) . ?
C1 C7 1.489(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(5) . ?
C3 C4 1.411(5) . ?
C3 C21 1.499(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.407(5) . ?
C5 C35 1.501(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C12 1.415(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(6) . ?
C13 C14 1.509(6) . ?
C13 C15 1.524(6) . ?
C13 C16 1.520(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.505(7) . ?
C17 C19 1.556(8) . ?
C17 C20 1.505(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.406(5) . ?
C21 C26 1.400(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(5) . ?
C27 C28 1.457(8) . ?
C27 C29 1.460(7) . ?
C27 C30 1.588(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.512(7) . ?
C31 C33 1.522(7) . ?
C31 C34 1.503(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.400(5) . ?
C35 C40 1.413(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(5) . ?
C41 C42 1.523(7) . ?
C41 C43 1.520(6) . ?
C41 C44 1.502(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.508(6) . ?
C45 C47 1.549(6) . ?
C45 C48 1.510(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.528(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.535(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.520(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.544(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.523(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.516(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Tb2 O11 2.145(3) . ?
Tb2 O14 2.143(3) . ?
Tb2 O17 2.143(3) . ?
Tb2 O20 2.395(3) . ?
Tb2 C57 2.995(3) . ?
Tb2 C58 3.010(3) . ?
Tb2 C62 3.011(3) . ?
Si4 O11 1.588(3) . ?
Si4 O12 1.625(3) . ?
Si4 O13 1.633(3) . ?
Si4 C68 1.882(4) . ?
Si5 O14 1.601(3) . ?
Si5 O15 1.635(3) . ?
Si5 O16 1.634(3) . ?
Si5 C85 1.886(4) . ?
Si6 O17 1.593(3) . ?
Si6 O18 1.630(3) . ?
Si6 O19 1.635(3) . ?
Si6 C99 1.879(4) . ?
O12 C69 1.436(5) . ?
O13 C76 1.437(5) . ?
O15 C86 1.430(5) . ?
O16 C90 1.442(5) . ?
O18 C100 1.449(5) . ?
O19 C104 1.436(5) . ?
O20 C108 1.443(5) . ?
O20 C111 1.437(6) . ?
C57 C58 1.405(5) . ?
C57 C62 1.404(5) . ?
C57 C63 1.499(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.399(5) . ?
C59 C60 1.400(5) . ?
C59 C80 1.492(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.410(5) . ?
C61 C62 1.405(5) . ?
C61 C94 1.482(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.403(5) . ?
C63 C68 1.407(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.400(6) . ?
C69 C70 1.531(16) . ?
C69 C71 1.496(16) . ?
C69 C72 1.522(16) . ?
C69 C73 1.517(8) . ?
C69 C74 1.528(8) . ?
C69 C75 1.481(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.510(7) . ?
C76 C78 1.519(7) . ?
C76 C79 1.500(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.406(5) . ?
C80 C85 1.397(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.382(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.377(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.393(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.396(6) . ?
C86 C87 1.533(7) . ?
C86 C88 1.520(6) . ?
C86 C89 1.520(7) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C91 1.532(7) . ?
C90 C92 1.515(6) . ?
C90 C93 1.526(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.401(5) . ?
C94 C99 1.408(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.381(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.396(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.386(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.406(5) . ?
C100 C101 1.516(7) . ?
C100 C102 1.521(6) . ?
C100 C103 1.532(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 C105 1.518(6) . ?
C104 C106 1.522(6) . ?
C104 C107 1.526(6) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C108 C109 1.524(7) . ?
C109 H10U 0.9900 . ?
C109 H10V 0.9900 . ?
C109 C110 1.529(8) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.528(7) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O7 124.37(11) . . ?
O1 Tb1 O10 84.00(11) . . ?
O1 Tb1 C1 71.99(9) . . ?
O1 Tb1 C2 70.02(9) . . ?
O1 Tb1 C3 91.85(10) . . ?
O1 Tb1 C4 117.18(10) . . ?
O1 Tb1 C5 119.85(9) . . ?
O1 Tb1 C6 96.68(10) . . ?
O4 Tb1 O1 114.01(11) . . ?
O4 Tb1 O7 118.18(11) . . ?
O4 Tb1 O10 86.57(12) . . ?
O4 Tb1 C1 121.93(10) . . ?
O4 Tb1 C2 97.23(10) . . ?
O4 Tb1 C3 73.89(10) . . ?
O4 Tb1 C4 73.94(11) . . ?
O4 Tb1 C5 96.92(11) . . ?
O4 Tb1 C6 121.39(11) . . ?
O7 Tb1 O10 81.22(10) . . ?
O7 Tb1 C1 95.13(10) . . ?
O7 Tb1 C2 119.15(10) . . ?
O7 Tb1 C3 119.50(9) . . ?
O7 Tb1 C4 94.87(10) . . ?
O7 Tb1 C5 71.70(9) . . ?
O7 Tb1 C6 71.91(10) . . ?
O10 Tb1 C1 148.17(11) . . ?
O10 Tb1 C2 153.03(10) . . ?
O10 Tb1 C3 156.39(10) . . ?
O10 Tb1 C4 155.52(11) . . ?
O10 Tb1 C5 150.96(10) . . ?
O10 Tb1 C6 147.89(10) . . ?
C1 Tb1 C5 47.99(9) . . ?
C2 Tb1 C1 27.01(9) . . ?
C2 Tb1 C5 55.32(9) . . ?
C2 Tb1 C6 47.25(9) . . ?
C3 Tb1 C1 48.06(9) . . ?
C3 Tb1 C2 26.85(10) . . ?
C3 Tb1 C4 27.23(9) . . ?
C3 Tb1 C5 47.82(9) . . ?
C3 Tb1 C6 55.64(9) . . ?
C4 Tb1 C1 55.97(10) . . ?
C4 Tb1 C2 47.47(9) . . ?
C4 Tb1 C5 26.83(9) . . ?
C4 Tb1 C6 47.49(10) . . ?
C6 Tb1 C1 27.04(9) . . ?
C6 Tb1 C5 26.99(9) . . ?
O1 Si1 O2 115.83(16) . . ?
O1 Si1 O3 113.05(15) . . ?
O1 Si1 C12 110.08(16) . . ?
O2 Si1 C12 103.36(16) . . ?
O3 Si1 O2 105.50(14) . . ?
O3 Si1 C12 108.36(17) . . ?
O4 Si2 O5 115.66(18) . . ?
O4 Si2 O6 113.98(17) . . ?
O4 Si2 C26 110.75(17) . . ?
O5 Si2 C26 101.52(18) . . ?
O6 Si2 O5 105.93(16) . . ?
O6 Si2 C26 108.04(17) . . ?
O7 Si3 O8 114.02(15) . . ?
O7 Si3 O9 114.62(15) . . ?
O7 Si3 C40 110.32(15) . . ?
O8 Si3 O9 105.67(14) . . ?
O8 Si3 C40 107.60(15) . . ?
O9 Si3 C40 103.90(16) . . ?
Si1 O1 Tb1 148.65(15) . . ?
C13 O2 Si1 132.2(3) . . ?
C17 O3 Si1 131.4(3) . . ?
Si2 O4 Tb1 145.37(18) . . ?
C27 O5 Si2 136.1(4) . . ?
C31 O6 Si2 133.1(3) . . ?
Si3 O7 Tb1 148.37(16) . . ?
C41 O8 Si3 133.4(2) . . ?
C45 O9 Si3 131.2(3) . . ?
C49 O10 Tb1 129.0(12) . . ?
C52 O10 Tb1 120.8(11) . . ?
C52 O10 C49 108.6(15) . . ?
C53 O10 Tb1 123.4(4) . . ?
C56 O10 Tb1 126.4(5) . . ?
C56 O10 C53 109.9(7) . . ?
C2 C1 Tb1 76.11(19) . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 C7 121.3(3) . . ?
C6 C1 Tb1 76.15(19) . . ?
C6 C1 C7 120.8(3) . . ?
C7 C1 Tb1 119.1(2) . . ?
Tb1 C2 H2 118.7 . . ?
C1 C2 Tb1 76.88(19) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 Tb1 76.1(2) . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 Tb1 77.0(2) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 C21 121.0(3) . . ?
C4 C3 Tb1 76.4(2) . . ?
C4 C3 C21 119.9(3) . . ?
C21 C3 Tb1 120.1(2) . . ?
Tb1 C4 H4 117.2 . . ?
C3 C4 Tb1 76.4(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 Tb1 77.5(2) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 Tb1 75.68(19) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C35 120.3(3) . . ?
C6 C5 Tb1 76.05(18) . . ?
C6 C5 C35 120.4(3) . . ?
C35 C5 Tb1 121.1(2) . . ?
Tb1 C6 H6 117.6 . . ?
C1 C6 Tb1 76.82(18) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 Tb1 76.96(19) . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C1 117.8(3) . . ?
C8 C7 C12 119.9(3) . . ?
C12 C7 C1 122.3(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.3(4) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 Si1 124.5(3) . . ?
C11 C12 Si1 118.4(3) . . ?
C11 C12 C7 116.9(3) . . ?
O2 C13 C14 110.4(3) . . ?
O2 C13 C15 109.4(3) . . ?
O2 C13 C16 106.3(3) . . ?
C14 C13 C15 110.8(4) . . ?
C14 C13 C16 110.3(4) . . ?
C16 C13 C15 109.5(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C18 111.7(4) . . ?
O3 C17 C19 108.0(4) . . ?
O3 C17 C20 105.9(4) . . ?
C18 C17 C19 108.1(5) . . ?
C18 C17 C20 113.1(5) . . ?
C20 C17 C19 109.9(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C3 116.3(3) . . ?
C26 C21 C3 122.9(3) . . ?
C26 C21 C22 120.8(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(4) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 Si2 125.3(3) . . ?
C21 C26 C25 117.3(4) . . ?
C25 C26 Si2 117.3(3) . . ?
O5 C27 C28 110.2(4) . . ?
O5 C27 C29 111.6(4) . . ?
O5 C27 C30 104.3(5) . . ?
C28 C27 C29 117.8(6) . . ?
C28 C27 C30 104.6(5) . . ?
C29 C27 C30 107.2(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 C32 110.8(4) . . ?
O6 C31 C33 106.7(4) . . ?
O6 C31 C34 106.3(4) . . ?
C32 C31 C33 112.1(5) . . ?
C34 C31 C32 111.5(5) . . ?
C34 C31 C33 109.2(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C5 117.1(3) . . ?
C36 C35 C40 120.4(3) . . ?
C40 C35 C5 122.4(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(4) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 118.6 . . ?
C38 C39 C40 122.8(4) . . ?
C40 C39 H39 118.6 . . ?
C35 C40 Si3 124.4(3) . . ?
C39 C40 Si3 118.7(3) . . ?
C39 C40 C35 116.6(3) . . ?
O8 C41 C42 106.6(4) . . ?
O8 C41 C43 106.4(3) . . ?
O8 C41 C44 112.1(3) . . ?
C43 C41 C42 109.2(4) . . ?
C44 C41 C42 112.1(4) . . ?
C44 C41 C43 110.2(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O9 C45 C46 111.0(4) . . ?
O9 C45 C47 109.3(3) . . ?
O9 C45 C48 105.9(3) . . ?
C46 C45 C47 109.7(4) . . ?
C46 C45 C48 111.9(4) . . ?
C48 C45 C47 108.8(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 H49A 110.5 . . ?
O10 C49 H49B 110.5 . . ?
O10 C49 C50 106.3(16) . . ?
H49A C49 H49B 108.7 . . ?
C50 C49 H49A 110.5 . . ?
C50 C49 H49B 110.5 . . ?
C49 C50 H50A 112.5 . . ?
C49 C50 H50B 112.5 . . ?
C49 C50 C51 96(3) . . ?
H50A C50 H50B 110.1 . . ?
C51 C50 H50A 112.5 . . ?
C51 C50 H50B 112.5 . . ?
C50 C51 H51A 111.6 . . ?
C50 C51 H51B 111.6 . . ?
H51A C51 H51B 109.4 . . ?
C52 C51 C50 101(2) . . ?
C52 C51 H51A 111.6 . . ?
C52 C51 H51B 111.6 . . ?
O10 C52 C51 101(2) . . ?
O10 C52 H52A 111.5 . . ?
O10 C52 H52B 111.5 . . ?
C51 C52 H52A 111.5 . . ?
C51 C52 H52B 111.5 . . ?
H52A C52 H52B 109.3 . . ?
O10 C53 H53A 111.4 . . ?
O10 C53 H53B 111.4 . . ?
O10 C53 C54 101.6(7) . . ?
H53A C53 H53B 109.3 . . ?
C54 C53 H53A 111.4 . . ?
C54 C53 H53B 111.4 . . ?
C53 C54 H54A 111.6 . . ?
C53 C54 H54B 111.6 . . ?
H54A C54 H54B 109.4 . . ?
C55 C54 C53 100.9(11) . . ?
C55 C54 H54A 111.6 . . ?
C55 C54 H54B 111.6 . . ?
C54 C55 H55A 111.6 . . ?
C54 C55 H55B 111.6 . . ?
H55A C55 H55B 109.4 . . ?
C56 C55 C54 101.0(13) . . ?
C56 C55 H55A 111.6 . . ?
C56 C55 H55B 111.6 . . ?
O10 C56 C55 106.7(9) . . ?
O10 C56 H56A 110.4 . . ?
O10 C56 H56B 110.4 . . ?
C55 C56 H56A 110.4 . . ?
C55 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
O11 Tb2 O20 83.02(10) . . ?
O11 Tb2 C57 71.69(9) . . ?
O11 Tb2 C58 94.96(10) . . ?
O11 Tb2 C62 72.95(9) . . ?
O14 Tb2 O11 123.25(11) . . ?
O14 Tb2 O20 82.49(10) . . ?
O14 Tb2 C57 96.84(10) . . ?
O14 Tb2 C58 72.38(9) . . ?
O14 Tb2 C62 119.52(10) . . ?
O17 Tb2 O11 115.09(11) . . ?
O17 Tb2 O14 118.23(11) . . ?
O17 Tb2 O20 86.16(10) . . ?
O17 Tb2 C57 119.92(10) . . ?
O17 Tb2 C58 122.22(9) . . ?
O17 Tb2 C62 94.36(10) . . ?
O20 Tb2 C57 149.32(10) . . ?
O20 Tb2 C58 148.52(10) . . ?
O20 Tb2 C62 153.71(10) . . ?
C57 Tb2 C58 27.06(9) . . ?
C57 Tb2 C62 27.03(10) . . ?
C58 Tb2 C62 47.29(9) . . ?
O11 Si4 O12 114.98(16) . . ?
O11 Si4 O13 113.77(15) . . ?
O11 Si4 C68 109.10(16) . . ?
O12 Si4 O13 105.37(15) . . ?
O12 Si4 C68 104.86(16) . . ?
O13 Si4 C68 108.22(16) . . ?
O14 Si5 O15 114.77(16) . . ?
O14 Si5 O16 113.08(15) . . ?
O14 Si5 C85 112.02(16) . . ?
O15 Si5 C85 103.59(16) . . ?
O16 Si5 O15 105.48(15) . . ?
O16 Si5 C85 107.13(16) . . ?
O17 Si6 O18 114.17(15) . . ?
O17 Si6 O19 114.39(14) . . ?
O17 Si6 C99 109.93(15) . . ?
O18 Si6 O19 105.45(14) . . ?
O18 Si6 C99 104.53(15) . . ?
O19 Si6 C99 107.72(16) . . ?
Si4 O11 Tb2 146.91(15) . . ?
C69 O12 Si4 132.5(3) . . ?
C76 O13 Si4 133.4(3) . . ?
Si5 O14 Tb2 150.32(15) . . ?
C86 O15 Si5 132.0(3) . . ?
C90 O16 Si5 132.5(3) . . ?
Si6 O17 Tb2 144.40(15) . . ?
C100 O18 Si6 131.0(3) . . ?
C104 O19 Si6 133.6(2) . . ?
C108 O20 Tb2 131.6(3) . . ?
C111 O20 Tb2 122.5(3) . . ?
C111 O20 C108 105.5(3) . . ?
C58 C57 Tb2 77.05(19) . . ?
C58 C57 C63 121.1(3) . . ?
C62 C57 Tb2 77.08(19) . . ?
C62 C57 C58 118.6(3) . . ?
C62 C57 C63 120.1(3) . . ?
C63 C57 Tb2 120.7(2) . . ?
Tb2 C58 H58 116.6 . . ?
C57 C58 Tb2 75.89(19) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 Tb2 78.59(19) . . ?
C59 C58 C57 120.9(3) . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C60 119.4(3) . . ?
C58 C59 C80 118.9(3) . . ?
C60 C59 C80 121.4(3) . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.1(3) . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C94 121.7(3) . . ?
C62 C61 C60 118.1(3) . . ?
C62 C61 C94 120.2(3) . . ?
Tb2 C62 H62 117.2 . . ?
C57 C62 Tb2 75.89(19) . . ?
C57 C62 C61 121.8(3) . . ?
C57 C62 H62 119.1 . . ?
C61 C62 Tb2 78.45(19) . . ?
C61 C62 H62 119.1 . . ?
C64 C63 C57 117.1(3) . . ?
C64 C63 C68 120.6(3) . . ?
C68 C63 C57 122.2(3) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(4) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.5(4) . . ?
C66 C65 H65 120.2 . . ?
C65 C66 H66 120.2 . . ?
C65 C66 C67 119.6(4) . . ?
C67 C66 H66 120.2 . . ?
C66 C67 H67 118.9 . . ?
C66 C67 C68 122.3(4) . . ?
C68 C67 H67 118.9 . . ?
C63 C68 Si4 124.0(3) . . ?
C67 C68 Si4 118.5(3) . . ?
C67 C68 C63 117.2(4) . . ?
O12 C69 C70 106.1(16) . . ?
O12 C69 C71 123(2) . . ?
O12 C69 C72 101.3(16) . . ?
O12 C69 C73 106.7(5) . . ?
O12 C69 C74 110.1(4) . . ?
O12 C69 C75 107.6(4) . . ?
C71 C69 C70 111(2) . . ?
C71 C69 C72 112(2) . . ?
C72 C69 C70 102(3) . . ?
C73 C69 C74 107.1(6) . . ?
C75 C69 C73 112.3(6) . . ?
C75 C69 C74 112.9(6) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O13 C76 C77 110.4(4) . . ?
O13 C76 C78 109.7(4) . . ?
O13 C76 C79 106.5(4) . . ?
C77 C76 C78 109.4(5) . . ?
C79 C76 C77 111.8(5) . . ?
C79 C76 C78 109.0(5) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C59 116.9(3) . . ?
C85 C80 C59 122.7(3) . . ?
C85 C80 C81 120.2(4) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.6(4) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 119.9(4) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.3 . . ?
C82 C83 C84 119.4(4) . . ?
C84 C83 H83 120.3 . . ?
C83 C84 H84 118.9 . . ?
C83 C84 C85 122.2(4) . . ?
C85 C84 H84 118.9 . . ?
C80 C85 Si5 123.9(3) . . ?
C84 C85 Si5 118.2(3) . . ?
C84 C85 C80 117.5(4) . . ?
O15 C86 C87 111.0(4) . . ?
O15 C86 C88 109.1(4) . . ?
O15 C86 C89 105.5(4) . . ?
C88 C86 C87 110.6(5) . . ?
C89 C86 C87 109.8(4) . . ?
C89 C86 C88 110.8(4) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O16 C90 C91 110.2(3) . . ?
O16 C90 C92 105.4(4) . . ?
O16 C90 C93 110.8(4) . . ?
C92 C90 C91 109.4(4) . . ?
C92 C90 C93 110.7(4) . . ?
C93 C90 C91 110.2(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C95 C94 C61 116.7(3) . . ?
C95 C94 C99 120.2(3) . . ?
C99 C94 C61 123.1(3) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 C94 121.3(4) . . ?
C96 C95 H95 119.3 . . ?
C95 C96 H96 120.3 . . ?
C95 C96 C97 119.4(4) . . ?
C97 C96 H96 120.3 . . ?
C96 C97 H97 120.2 . . ?
C98 C97 C96 119.5(4) . . ?
C98 C97 H97 120.2 . . ?
C97 C98 H98 118.8 . . ?
C97 C98 C99 122.4(4) . . ?
C99 C98 H98 118.8 . . ?
C94 C99 Si6 124.2(3) . . ?
C98 C99 Si6 118.2(3) . . ?
C98 C99 C94 117.2(3) . . ?
O18 C100 C101 105.5(4) . . ?
O18 C100 C102 110.4(3) . . ?
O18 C100 C103 108.7(3) . . ?
C101 C100 C102 111.2(4) . . ?
C101 C100 C103 110.8(4) . . ?
C102 C100 C103 110.1(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C100 C103 H10G 109.5 . . ?
C100 C103 H10H 109.5 . . ?
C100 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
O19 C104 C105 106.4(3) . . ?
O19 C104 C106 108.0(3) . . ?
O19 C104 C107 110.7(3) . . ?
C105 C104 C106 109.9(4) . . ?
C105 C104 C107 110.2(4) . . ?
C106 C104 C107 111.6(4) . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C106 H10M 109.5 . . ?
C104 C106 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C104 C107 H10P 109.5 . . ?
C104 C107 H10Q 109.5 . . ?
C104 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
O20 C108 H10S 111.0 . . ?
O20 C108 H10T 111.0 . . ?
O20 C108 C109 103.8(4) . . ?
H10S C108 H10T 109.0 . . ?
C109 C108 H10S 111.0 . . ?
C109 C108 H10T 111.0 . . ?
C108 C109 H10U 111.3 . . ?
C108 C109 H10V 111.3 . . ?
C108 C109 C110 102.3(4) . . ?
H10U C109 H10V 109.2 . . ?
C110 C109 H10U 111.3 . . ?
C110 C109 H10V 111.3 . . ?
C109 C110 H11A 110.7 . . ?
C109 C110 H11B 110.7 . . ?
H11A C110 H11B 108.8 . . ?
C111 C110 C109 105.3(4) . . ?
C111 C110 H11A 110.7 . . ?
C111 C110 H11B 110.7 . . ?
O20 C111 C110 105.8(4) . . ?
O20 C111 H11C 110.6 . . ?
O20 C111 H11D 110.6 . . ?
C110 C111 H11C 110.6 . . ?
C110 C111 H11D 110.6 . . ?
H11C C111 H11D 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
Tb1 O10 C49 C50 -154.7(18) . . . . ?
Tb1 O10 C52 C51 -172(3) . . . . ?
Tb1 O10 C53 C54 160.4(7) . . . . ?
Tb1 O10 C56 C55 172.8(13) . . . . ?
Tb1 C1 C2 C3 64.2(3) . . . . ?
Tb1 C1 C6 C5 -65.5(3) . . . . ?
Tb1 C1 C7 C8 -134.5(3) . . . . ?
Tb1 C1 C7 C12 47.0(4) . . . . ?
Tb1 C2 C3 C4 66.2(3) . . . . ?
Tb1 C2 C3 C21 -117.5(3) . . . . ?
Tb1 C3 C4 C5 66.3(3) . . . . ?
Tb1 C3 C21 C22 -140.0(3) . . . . ?
Tb1 C3 C21 C26 42.1(4) . . . . ?
Tb1 C4 C5 C6 64.7(3) . . . . ?
Tb1 C4 C5 C35 -118.0(3) . . . . ?
Tb1 C5 C6 C1 65.5(3) . . . . ?
Tb1 C5 C35 C36 -137.5(3) . . . . ?
Tb1 C5 C35 C40 43.1(4) . . . . ?
Si1 O2 C13 C14 46.6(5) . . . . ?
Si1 O2 C13 C15 -75.6(5) . . . . ?
Si1 O2 C13 C16 166.2(3) . . . . ?
Si1 O3 C17 C18 -48.1(6) . . . . ?
Si1 O3 C17 C19 70.7(5) . . . . ?
Si1 O3 C17 C20 -171.6(4) . . . . ?
Si2 O5 C27 C28 70.7(6) . . . . ?
Si2 O5 C27 C29 -62.2(7) . . . . ?
Si2 O5 C27 C30 -177.6(4) . . . . ?
Si2 O6 C31 C32 -30.9(6) . . . . ?
Si2 O6 C31 C33 91.3(5) . . . . ?
Si2 O6 C31 C34 -152.3(4) . . . . ?
Si3 O8 C41 C42 104.9(4) . . . . ?
Si3 O8 C41 C43 -138.6(3) . . . . ?
Si3 O8 C41 C44 -18.1(6) . . . . ?
Si3 O9 C45 C46 -65.2(4) . . . . ?
Si3 O9 C45 C47 55.9(5) . . . . ?
Si3 O9 C45 C48 173.0(3) . . . . ?
O1 Si1 O2 C13 -63.4(4) . . . . ?
O1 Si1 O3 C17 -27.7(4) . . . . ?
O1 Si1 C12 C7 -33.3(4) . . . . ?
O1 Si1 C12 C11 141.1(3) . . . . ?
O2 Si1 O1 Tb1 -78.6(4) . . . . ?
O2 Si1 O3 C17 -155.3(4) . . . . ?
O2 Si1 C12 C7 91.0(3) . . . . ?
O2 Si1 C12 C11 -94.6(3) . . . . ?
O3 Si1 O1 Tb1 159.5(3) . . . . ?
O3 Si1 O2 C13 62.5(4) . . . . ?
O3 Si1 C12 C7 -157.4(3) . . . . ?
O3 Si1 C12 C11 17.0(4) . . . . ?
O4 Si2 O5 C27 -62.6(5) . . . . ?
O4 Si2 O6 C31 -31.6(4) . . . . ?
O4 Si2 C26 C21 -34.3(4) . . . . ?
O4 Si2 C26 C25 143.2(3) . . . . ?
O5 Si2 O4 Tb1 -69.9(4) . . . . ?
O5 Si2 O6 C31 -159.9(4) . . . . ?
O5 Si2 C26 C21 89.1(3) . . . . ?
O5 Si2 C26 C25 -93.5(3) . . . . ?
O6 Si2 O4 Tb1 166.9(3) . . . . ?
O6 Si2 O5 C27 64.7(5) . . . . ?
O6 Si2 C26 C21 -159.8(3) . . . . ?
O6 Si2 C26 C25 17.7(4) . . . . ?
O7 Si3 O8 C41 -36.6(4) . . . . ?
O7 Si3 O9 C45 -56.6(4) . . . . ?
O7 Si3 C40 C35 -32.5(4) . . . . ?
O7 Si3 C40 C39 141.2(3) . . . . ?
O8 Si3 O7 Tb1 166.8(3) . . . . ?
O8 Si3 O9 C45 69.8(3) . . . . ?
O8 Si3 C40 C35 -157.5(3) . . . . ?
O8 Si3 C40 C39 16.3(4) . . . . ?
O9 Si3 O7 Tb1 -71.2(4) . . . . ?
O9 Si3 O8 C41 -163.3(3) . . . . ?
O9 Si3 C40 C35 90.8(3) . . . . ?
O9 Si3 C40 C39 -95.4(3) . . . . ?
O10 C49 C50 C51 -37(4) . . . . ?
O10 C53 C54 C55 41.8(18) . . . . ?
C1 C2 C3 Tb1 -64.6(3) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C1 C2 C3 C21 177.9(3) . . . . ?
C1 C7 C8 C9 -176.6(4) . . . . ?
C1 C7 C12 Si1 -9.1(5) . . . . ?
C1 C7 C12 C11 176.4(4) . . . . ?
C2 C1 C6 Tb1 65.8(3) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C1 C7 C8 134.5(4) . . . . ?
C2 C1 C7 C12 -44.0(5) . . . . ?
C2 C3 C4 Tb1 -66.5(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2 C3 C21 C22 -47.4(5) . . . . ?
C2 C3 C21 C26 134.6(4) . . . . ?
C3 C4 C5 Tb1 -65.7(3) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C3 C4 C5 C35 176.4(3) . . . . ?
C3 C21 C22 C23 -175.2(3) . . . . ?
C3 C21 C26 Si2 -7.9(5) . . . . ?
C3 C21 C26 C25 174.6(3) . . . . ?
C4 C3 C21 C22 128.9(4) . . . . ?
C4 C3 C21 C26 -49.1(5) . . . . ?
C4 C5 C6 Tb1 -64.5(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C35 C36 -46.5(5) . . . . ?
C4 C5 C35 C40 134.2(4) . . . . ?
C5 C35 C36 C37 -177.7(3) . . . . ?
C5 C35 C40 Si3 -8.8(5) . . . . ?
C5 C35 C40 C39 177.3(3) . . . . ?
C6 C1 C2 Tb1 -65.8(3) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
C6 C1 C7 C8 -43.7(5) . . . . ?
C6 C1 C7 C12 137.8(4) . . . . ?
C6 C5 C35 C36 130.8(4) . . . . ?
C6 C5 C35 C40 -48.5(5) . . . . ?
C7 C1 C2 Tb1 115.9(3) . . . . ?
C7 C1 C2 C3 -179.9(3) . . . . ?
C7 C1 C6 Tb1 -115.9(3) . . . . ?
C7 C1 C6 C5 178.6(3) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C8 C7 C12 Si1 172.4(3) . . . . ?
C8 C7 C12 C11 -2.1(6) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C10 C11 C12 Si1 -174.3(4) . . . . ?
C10 C11 C12 C7 0.6(7) . . . . ?
C12 Si1 O1 Tb1 38.1(4) . . . . ?
C12 Si1 O2 C13 176.2(3) . . . . ?
C12 Si1 O3 C17 94.6(4) . . . . ?
C12 C7 C8 C9 1.9(6) . . . . ?
C21 C3 C4 Tb1 117.1(3) . . . . ?
C21 C3 C4 C5 -176.6(3) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C21 C26 Si2 174.2(3) . . . . ?
C22 C21 C26 C25 -3.3(5) . . . . ?
C22 C23 C24 C25 -2.2(7) . . . . ?
C23 C24 C25 C26 1.7(7) . . . . ?
C24 C25 C26 Si2 -176.7(3) . . . . ?
C24 C25 C26 C21 1.0(6) . . . . ?
C26 Si2 O4 Tb1 44.8(4) . . . . ?
C26 Si2 O5 C27 177.5(4) . . . . ?
C26 Si2 O6 C31 92.0(4) . . . . ?
C26 C21 C22 C23 2.8(6) . . . . ?
C35 C5 C6 Tb1 118.2(3) . . . . ?
C35 C5 C6 C1 -176.4(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C36 C35 C40 Si3 171.9(3) . . . . ?
C36 C35 C40 C39 -2.0(5) . . . . ?
C36 C37 C38 C39 -1.5(7) . . . . ?
C37 C38 C39 C40 1.1(7) . . . . ?
C38 C39 C40 Si3 -173.6(3) . . . . ?
C38 C39 C40 C35 0.7(6) . . . . ?
C40 Si3 O7 Tb1 45.6(4) . . . . ?
C40 Si3 O8 C41 86.1(4) . . . . ?
C40 Si3 O9 C45 -177.0(3) . . . . ?
C40 C35 C36 C37 1.6(6) . . . . ?
C49 O10 C52 C51 22(3) . . . . ?
C49 C50 C51 C52 49(5) . . . . ?
C50 C51 C52 O10 -45(4) . . . . ?
C52 O10 C49 C50 10(3) . . . . ?
C53 O10 C56 C55 -0.8(16) . . . . ?
C53 C54 C55 C56 -42(2) . . . . ?
C54 C55 C56 O10 27(2) . . . . ?
C56 O10 C53 C54 -25.7(11) . . . . ?
Tb2 O20 C108 C109 -145.2(3) . . . . ?
Tb2 O20 C111 C110 154.8(4) . . . . ?
Tb2 C57 C58 C59 67.1(3) . . . . ?
Tb2 C57 C62 C61 -66.5(3) . . . . ?
Tb2 C57 C63 C64 137.5(3) . . . . ?
Tb2 C57 C63 C68 -46.7(4) . . . . ?
Tb2 C58 C59 C60 64.7(3) . . . . ?
Tb2 C58 C59 C80 -120.7(3) . . . . ?
Si4 O12 C69 C70 143(2) . . . . ?
Si4 O12 C69 C71 14(2) . . . . ?
Si4 O12 C69 C72 -111(2) . . . . ?
Si4 O12 C69 C73 86.2(6) . . . . ?
Si4 O12 C69 C74 -29.6(7) . . . . ?
Si4 O12 C69 C75 -153.0(6) . . . . ?
Si4 O13 C76 C77 -66.9(6) . . . . ?
Si4 O13 C76 C78 53.8(6) . . . . ?
Si4 O13 C76 C79 171.6(4) . . . . ?
Si5 O15 C86 C87 43.3(5) . . . . ?
Si5 O15 C86 C88 -78.8(5) . . . . ?
Si5 O15 C86 C89 162.2(3) . . . . ?
Si5 O16 C90 C91 58.7(5) . . . . ?
Si5 O16 C90 C92 176.6(3) . . . . ?
Si5 O16 C90 C93 -63.6(5) . . . . ?
Si6 O18 C100 C101 -154.6(3) . . . . ?
Si6 O18 C100 C102 -34.4(5) . . . . ?
Si6 O18 C100 C103 86.5(4) . . . . ?
Si6 O19 C104 C105 162.9(3) . . . . ?
Si6 O19 C104 C106 -79.2(4) . . . . ?
Si6 O19 C104 C107 43.2(5) . . . . ?
O11 Si4 O12 C69 74.3(4) . . . . ?
O11 Si4 O13 C76 33.2(4) . . . . ?
O11 Si4 C68 C63 30.7(4) . . . . ?
O11 Si4 C68 C67 -142.2(3) . . . . ?
O12 Si4 O11 Tb2 62.7(4) . . . . ?
O12 Si4 O13 C76 160.0(4) . . . . ?
O12 Si4 C68 C63 -93.0(3) . . . . ?
O12 Si4 C68 C67 94.1(3) . . . . ?
O13 Si4 O11 Tb2 -175.6(3) . . . . ?
O13 Si4 O12 C69 -51.8(4) . . . . ?
O13 Si4 C68 C63 155.0(3) . . . . ?
O13 Si4 C68 C67 -18.0(4) . . . . ?
O14 Si5 O15 C86 52.9(4) . . . . ?
O14 Si5 O16 C90 43.6(4) . . . . ?
O14 Si5 C85 C80 20.0(4) . . . . ?
O14 Si5 C85 C84 -152.4(3) . . . . ?
O15 Si5 O14 Tb2 71.2(4) . . . . ?
O15 Si5 O16 C90 169.8(3) . . . . ?
O15 Si5 C85 C80 -104.2(3) . . . . ?
O15 Si5 C85 C84 83.3(4) . . . . ?
O16 Si5 O14 Tb2 -167.7(3) . . . . ?
O16 Si5 O15 C86 -72.3(4) . . . . ?
O16 Si5 C85 C80 144.5(3) . . . . ?
O16 Si5 C85 C84 -27.9(4) . . . . ?
O17 Si6 O18 C100 64.2(4) . . . . ?
O17 Si6 O19 C104 22.6(4) . . . . ?
O17 Si6 C99 C94 37.5(4) . . . . ?
O17 Si6 C99 C98 -136.0(3) . . . . ?
O18 Si6 O17 Tb2 60.0(3) . . . . ?
O18 Si6 O19 C104 148.9(3) . . . . ?
O18 Si6 C99 C94 -85.4(3) . . . . ?
O18 Si6 C99 C98 101.1(3) . . . . ?
O19 Si6 O17 Tb2 -178.4(2) . . . . ?
O19 Si6 O18 C100 -62.2(4) . . . . ?
O19 Si6 C99 C94 162.7(3) . . . . ?
O19 Si6 C99 C98 -10.7(3) . . . . ?
O20 C108 C109 C110 -35.4(5) . . . . ?
C57 C58 C59 C60 -1.0(5) . . . . ?
C57 C58 C59 C80 173.6(3) . . . . ?
C57 C63 C64 C65 172.8(4) . . . . ?
C57 C63 C68 Si4 14.7(5) . . . . ?
C57 C63 C68 C67 -172.3(3) . . . . ?
C58 C57 C62 Tb2 67.3(3) . . . . ?
C58 C57 C62 C61 0.8(5) . . . . ?
C58 C57 C63 C64 44.4(5) . . . . ?
C58 C57 C63 C68 -139.8(3) . . . . ?
C58 C59 C60 C61 1.6(5) . . . . ?
C58 C59 C80 C81 -126.1(4) . . . . ?
C58 C59 C80 C85 48.5(5) . . . . ?
C59 C60 C61 C62 -1.0(5) . . . . ?
C59 C60 C61 C94 176.8(3) . . . . ?
C59 C80 C81 C82 170.1(4) . . . . ?
C59 C80 C85 Si5 18.0(5) . . . . ?
C59 C80 C85 C84 -169.5(4) . . . . ?
C60 C59 C80 C81 48.4(5) . . . . ?
C60 C59 C80 C85 -136.9(4) . . . . ?
C60 C61 C62 Tb2 -65.4(3) . . . . ?
C60 C61 C62 C57 -0.2(5) . . . . ?
C60 C61 C94 C95 -126.3(4) . . . . ?
C60 C61 C94 C99 51.8(5) . . . . ?
C61 C94 C95 C96 177.2(4) . . . . ?
C61 C94 C99 Si6 7.8(5) . . . . ?
C61 C94 C99 C98 -178.7(3) . . . . ?
C62 C57 C58 Tb2 -67.3(3) . . . . ?
C62 C57 C58 C59 -0.1(5) . . . . ?
C62 C57 C63 C64 -130.0(4) . . . . ?
C62 C57 C63 C68 45.8(5) . . . . ?
C62 C61 C94 C95 51.5(4) . . . . ?
C62 C61 C94 C99 -130.4(4) . . . . ?
C63 C57 C58 Tb2 118.3(3) . . . . ?
C63 C57 C58 C59 -174.6(3) . . . . ?
C63 C57 C62 Tb2 -118.2(3) . . . . ?
C63 C57 C62 C61 175.3(3) . . . . ?
C63 C64 C65 C66 0.3(7) . . . . ?
C64 C63 C68 Si4 -169.7(3) . . . . ?
C64 C63 C68 C67 3.4(5) . . . . ?
C64 C65 C66 C67 2.0(7) . . . . ?
C65 C66 C67 C68 -1.6(7) . . . . ?
C66 C67 C68 Si4 172.4(3) . . . . ?
C66 C67 C68 C63 -1.1(6) . . . . ?
C68 Si4 O11 Tb2 -54.7(4) . . . . ?
C68 Si4 O12 C69 -165.9(4) . . . . ?
C68 Si4 O13 C76 -88.2(4) . . . . ?
C68 C63 C64 C65 -3.1(6) . . . . ?
C80 C59 C60 C61 -172.9(3) . . . . ?
C80 C81 C82 C83 0.8(7) . . . . ?
C81 C80 C85 Si5 -167.5(3) . . . . ?
C81 C80 C85 C84 5.0(6) . . . . ?
C81 C82 C83 C84 2.6(8) . . . . ?
C82 C83 C84 C85 -2.2(8) . . . . ?
C83 C84 C85 Si5 171.3(4) . . . . ?
C83 C84 C85 C80 -1.6(7) . . . . ?
C85 Si5 O14 Tb2 -46.6(4) . . . . ?
C85 Si5 O15 C86 175.3(4) . . . . ?
C85 Si5 O16 C90 -80.3(4) . . . . ?
C85 C80 C81 C82 -4.7(6) . . . . ?
C94 C61 C62 Tb2 116.7(3) . . . . ?
C94 C61 C62 C57 -178.1(3) . . . . ?
C94 C95 C96 C97 1.8(6) . . . . ?
C95 C94 C99 Si6 -174.2(3) . . . . ?
C95 C94 C99 C98 -0.7(5) . . . . ?
C95 C96 C97 C98 -1.1(6) . . . . ?
C96 C97 C98 C99 -0.6(6) . . . . ?
C97 C98 C99 Si6 175.4(3) . . . . ?
C97 C98 C99 C94 1.4(6) . . . . ?
C99 Si6 O17 Tb2 -57.1(3) . . . . ?
C99 Si6 O18 C100 -175.6(3) . . . . ?
C99 Si6 O19 C104 -99.9(4) . . . . ?
C99 C94 C95 C96 -0.9(6) . . . . ?
C108 O20 C111 C110 -32.3(6) . . . . ?
C108 C109 C110 C111 15.8(6) . . . . ?
C109 C110 C111 O20 9.1(7) . . . . ?
C111 O20 C108 C109 42.9(5) . . . . ?

_olex2_date_sample_data_collection 2023-01-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.997
_oxdiff_exptl_absorpt_empirical_full_min 0.466
####################################################################### 
# 
# 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_mt-241
_database_code_depnum_ccdc_archive 'CCDC 2296827'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H69 O6 Si3 Tb, 2(C7 H8)'
_chemical_formula_sum            'C86 H85 O6 Si3 Tb'
_chemical_formula_weight         1457.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C86 H85 O6 Si3 Tb1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   11.1371(2)
_cell_length_b                   14.2669(3)
_cell_length_c                   24.2013(5)
_cell_angle_alpha                106.0855(17)
_cell_angle_beta                 99.4980(18)
_cell_angle_gamma                93.6846(16)
_cell_volume                     3619.57(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15210
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.4570
_cell_measurement_theta_min      3.8640
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.386
_exptl_absorpt_coefficient_mu    5.704
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0309
-2 -1 0 0.0841
0 -1 2 0.0332
0 1 -2 0.0309
0 -2 1 0.0196
0 2 -1 0.0306
0 -1 -2 0.0111
0 1 1 0.0332
-1 0 1 0.0932
1 0 0 0.0994
1 0 -1 0.0962
6 4 -2 0.0875

_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.046
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0009 -0.0004 0.9994 -0.0622 0.0221 0.0139
-1.9995 -1.0017 0.0056 0.0323 0.0221 -0.3137
0.0016 -0.9996 1.9982 -0.1358 -0.0506 -0.0327
-0.0016 0.9996 -1.9982 0.1358 0.0506 0.0327
0.0004 -1.9981 0.9983 -0.0850 -0.1675 -0.1071
-0.0004 1.9981 -0.9983 0.0850 0.1675 0.1071
-0.0022 -0.9981 -1.9992 0.1130 -0.1390 -0.0882
0.0012 0.9985 0.9999 -0.0508 0.1169 0.0744
-0.9987 -0.0018 1.0024 -0.0404 0.0805 -0.1127
0.9996 0.0014 -0.0030 -0.0218 -0.0584 0.1266
0.9987 0.0018 -1.0024 0.0404 -0.0805 0.1127
6.1310 4.1835 -2.2283 0.0512 -0.0112 0.9986

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28022
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.633
_diffrn_reflns_theta_min         3.246
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00   1.00   1.00   10.00    --  -40.91 111.00  27.00   81
  2  ω     30.00  79.00   1.00   10.00    --   40.91-111.00 -66.00   49
  3  ω    107.00 153.00   1.00   40.00    --  105.15 111.00  27.00   46
  4  ω     67.00 108.00   1.00   40.00    --  105.15-111.00 -66.00   41
  5  ω   -114.00 -16.00   1.00   10.00    --  -40.91 -38.00 -30.00   98
  6  ω    -44.00 -18.00   1.00   10.00    --  -40.91  38.00-180.00   26
  7  ω   -113.00 -24.00   1.00   10.00    --  -40.91 -38.00-120.00   89
  8  ω     13.00 107.00   1.00   10.00    --   40.91  57.00-180.00   94
  9  ω     79.00 143.00   1.00   40.00    --  105.15 178.00 -60.00   64
 10  ω    145.00 173.00   1.00   40.00    --  105.15 111.00 150.00   28
 11  ω     29.00 133.00   1.00   40.00    --  105.15 -30.00 -90.00  104
 12  ω    104.00 170.00   1.00   40.00    --  105.15 111.00   0.00   66
 13  ω     34.00 105.00   1.00   40.00    --  105.15-111.00  90.00   71
 14  ω     33.00  60.00   1.00   40.00    --  105.15-111.00 150.00   27
 15  ω     62.00  87.00   1.00   40.00    --  105.15-111.00 150.00   25
 16  ω     79.00 163.00   1.00   40.00    --  105.15  30.00-180.00   84
 17  ω     71.00 109.00   1.00   40.00    --  105.15-111.00-180.00   38
 18  ω    128.00 168.00   1.00   40.00    --  105.15 111.00  60.00   40
 19  ω     80.00 165.00   1.00   40.00    --  105.15  45.00  90.00   85
 20  ω     83.00 124.00   1.00   40.00    --  105.15 -45.00  60.00   41
 21  ω     55.00 109.00   1.00   40.00    --  105.15-111.00   0.00   54
 22  ω     32.00  79.00   1.00   40.00    --  105.15 -45.00  60.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0220612000
_diffrn_orient_matrix_UB_12      0.0114361000
_diffrn_orient_matrix_UB_13      -0.0622158000
_diffrn_orient_matrix_UB_21      -0.0585159000
_diffrn_orient_matrix_UB_22      0.0949191000
_diffrn_orient_matrix_UB_23      0.0222230000
_diffrn_orient_matrix_UB_31      0.1266000000
_diffrn_orient_matrix_UB_32      0.0605117000
_diffrn_orient_matrix_UB_33      0.0137816000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13011
_reflns_number_total             13994
_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       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         13994
_refine_ls_number_restraints     420
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+0.4138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C72 \\sim C76-C75 \\sim C73-C72 \\sim C76-C77 \\sim C77-C78 \\sim C73-C74
\\sim C67-C66 \\sim C69-C66
 \\sim C70-C69 \\sim C68-C67
 with sigma of 0.02
 O5-C70 \\sim O5-C68 \\sim O6-C74 \\sim O6-C78 \\sim O6-C71 \\sim O6-C75
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim
C78: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim
C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98 \\sim C99: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(C77)=Sof(H77A)=
 Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=1-FVAR(1)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=FVAR(1)
 Sof(H66C)=Sof(H66D)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 1-FVAR(2)
 Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=
 FVAR(2)
 Sof(C93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96)=Sof(C97)=
 Sof(H97)=Sof(C98)=Sof(H98)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=1-FVAR(3)
 Sof(C86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=Sof(C89)=Sof(H89)=Sof(C90)=
 Sof(H90)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=FVAR(3)
5.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), C66(H66C,H66D), C67(H67A,H67B), C68(H68A,H68B),
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B),
  C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C78(H78A,H78B)
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), 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), C80(H80),
  C81(H81), C82(H82), C83(H83), C84(H84), C87(H87), C88(H88), C89(H89),
 C90(H90), C91(H91), C94(H94), C95(H95), C96(H96), C97(H97), C98(H98)
5.c Fitted hexagon refined as free rotating group:
 C86(C87,C88,C89,C90,C91), C93(C94,C95,C96,C97,C98)
5.d Idealised Me refined as rotating group:
 C85(H85A,H85B,H85C), C92(H92A,H92B,H92C), C99(H99A,H99B,H99C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.58941(2) 0.53935(2) 0.75821(2) 0.01573(5) Uani 1 1 d . . . . .
Si1 Si 0.76350(6) 0.34200(4) 0.68412(2) 0.01773(12) Uani 1 1 d . . . . .
Si2 Si 0.72846(6) 0.62460(4) 0.91751(2) 0.01811(12) Uani 1 1 d . . . . .
Si3 Si 0.69550(6) 0.74359(4) 0.70324(2) 0.01755(12) Uani 1 1 d . . . . .
O1 O 0.68533(15) 0.42381(11) 0.71506(6) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.67206(15) 0.59111(11) 0.84901(6) 0.0217(3) Uani 1 1 d . . . . .
O3 O 0.65470(15) 0.65396(12) 0.72561(7) 0.0221(3) Uani 1 1 d . . . . .
O4 O 0.45950(17) 0.40958(12) 0.77987(7) 0.0292(4) Uani 1 1 d . . . . .
O5 O 0.41739(16) 0.63022(12) 0.78715(7) 0.0256(3) Uani 1 1 d D . . . .
O6 O 0.42479(17) 0.48317(14) 0.66842(7) 0.0327(4) Uani 1 1 d D U . . .
C1 C 0.9622(2) 0.50914(15) 0.78469(9) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.9519(2) 0.57332(15) 0.83860(9) 0.0179(4) Uani 1 1 d . . . . .
H2 H 0.951458 0.548713 0.871251 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9424(2) 0.67252(15) 0.84543(9) 0.0168(4) Uani 1 1 d . . . . .
C4 C 0.9383(2) 0.70773(15) 0.79687(9) 0.0176(4) Uani 1 1 d . . . . .
H4 H 0.930391 0.775136 0.801054 0.021 Uiso 1 1 calc R U . . .
C5 C 0.94562(19) 0.64469(15) 0.74206(9) 0.0165(4) Uani 1 1 d . . . . .
C6 C 0.9616(2) 0.54659(15) 0.73690(9) 0.0192(4) Uani 1 1 d . . . . .
H6 H 0.972139 0.504568 0.700434 0.023 Uiso 1 1 calc R U . . .
C7 C 0.9771(2) 0.40433(16) 0.77973(9) 0.0191(4) Uani 1 1 d . . . . .
C8 C 1.0707(2) 0.38559(18) 0.82036(10) 0.0272(5) Uani 1 1 d . . . . .
H8 H 1.120781 0.439145 0.849170 0.033 Uiso 1 1 calc R U . . .
C9 C 1.0916(3) 0.2901(2) 0.81925(12) 0.0330(6) Uani 1 1 d . . . . .
H9 H 1.153725 0.278514 0.847763 0.040 Uiso 1 1 calc R U . . .
C10 C 1.0210(3) 0.21199(19) 0.77621(12) 0.0340(6) Uani 1 1 d . . . . .
H10 H 1.036286 0.146492 0.774162 0.041 Uiso 1 1 calc R U . . .
C11 C 0.9274(2) 0.23001(17) 0.73593(11) 0.0270(5) Uani 1 1 d . . . . .
H11 H 0.879596 0.175731 0.706703 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9010(2) 0.32498(16) 0.73685(9) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.6618(2) 0.22157(16) 0.65021(10) 0.0221(4) Uani 1 1 d . . . . .
C14 C 0.6262(3) 0.16049(18) 0.68210(11) 0.0293(5) Uani 1 1 d . . . . .
H14 H 0.660213 0.176188 0.722678 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5422(3) 0.0774(2) 0.65619(13) 0.0383(6) Uani 1 1 d . . . . .
H15 H 0.521391 0.036110 0.678801 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4888(3) 0.0543(2) 0.59754(13) 0.0397(7) Uani 1 1 d . . . . .
H16 H 0.430631 -0.002172 0.579929 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5206(3) 0.1137(2) 0.56488(12) 0.0367(6) Uani 1 1 d . . . . .
H17 H 0.483644 0.098696 0.524697 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6072(2) 0.19610(17) 0.59073(10) 0.0274(5) Uani 1 1 d . . . . .
H18 H 0.629543 0.235778 0.567515 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8217(2) 0.37036(16) 0.62102(9) 0.0215(5) Uani 1 1 d . . . . .
C20 C 0.9031(2) 0.31079(17) 0.59330(10) 0.0274(5) Uani 1 1 d . . . . .
H20 H 0.925636 0.255791 0.605833 0.033 Uiso 1 1 calc R U . . .
C21 C 0.9513(3) 0.3312(2) 0.54777(11) 0.0333(6) Uani 1 1 d . . . . .
H21 H 1.005687 0.289996 0.529289 0.040 Uiso 1 1 calc R U . . .
C22 C 0.9199(3) 0.4113(2) 0.52950(10) 0.0350(6) Uani 1 1 d . . . . .
H22 H 0.952521 0.425074 0.498344 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8408(3) 0.47180(19) 0.55649(10) 0.0314(6) Uani 1 1 d . . . . .
H23 H 0.819854 0.527300 0.544139 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7921(2) 0.45091(17) 0.60185(10) 0.0255(5) Uani 1 1 d . . . . .
H24 H 0.737569 0.492430 0.620014 0.031 Uiso 1 1 calc R U . . .
C25 C 0.9445(2) 0.74109(15) 0.90461(9) 0.0182(4) Uani 1 1 d . . . . .
C26 C 1.0361(2) 0.82110(16) 0.92495(10) 0.0232(5) Uani 1 1 d . . . . .
H26 H 1.089091 0.832206 0.899841 0.028 Uiso 1 1 calc R U . . .
C27 C 1.0506(2) 0.88451(17) 0.98132(10) 0.0288(5) Uani 1 1 d . . . . .
H27 H 1.113698 0.938140 0.994841 0.035 Uiso 1 1 calc R U . . .
C28 C 0.9725(3) 0.86891(18) 1.01756(10) 0.0294(5) Uani 1 1 d . . . . .
H28 H 0.982675 0.911276 1.056387 0.035 Uiso 1 1 calc R U . . .
C29 C 0.8792(2) 0.79125(17) 0.99720(9) 0.0243(5) Uani 1 1 d . . . . .
H29 H 0.825203 0.782365 1.022359 0.029 Uiso 1 1 calc R U . . .
C30 C 0.8622(2) 0.72532(15) 0.94043(9) 0.0193(4) Uani 1 1 d . . . . .
C31 C 0.7798(2) 0.51594(17) 0.94054(10) 0.0234(5) Uani 1 1 d . . . . .
C32 C 0.7870(3) 0.42806(18) 0.89829(11) 0.0282(5) Uani 1 1 d . . . . .
H32 H 0.760702 0.422929 0.858067 0.034 Uiso 1 1 calc R U . . .
C33 C 0.8319(3) 0.3476(2) 0.91351(14) 0.0374(6) Uani 1 1 d . . . . .
H33 H 0.837947 0.289390 0.883857 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8674(3) 0.3531(2) 0.97189(15) 0.0417(7) Uani 1 1 d . . . . .
H34 H 0.896018 0.298077 0.982598 0.050 Uiso 1 1 calc R U . . .
C35 C 0.8609(3) 0.4390(2) 1.01465(13) 0.0420(7) Uani 1 1 d . . . . .
H35 H 0.885888 0.443046 1.054797 0.050 Uiso 1 1 calc R U . . .
C36 C 0.8183(3) 0.5195(2) 0.99934(11) 0.0332(6) Uani 1 1 d . . . . .
H36 H 0.815234 0.578091 1.029299 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6094(2) 0.67911(17) 0.96005(9) 0.0235(5) Uani 1 1 d . . . . .
C38 C 0.5437(3) 0.62926(19) 0.98981(11) 0.0312(5) Uani 1 1 d . . . . .
H38 H 0.565111 0.567168 0.992714 0.037 Uiso 1 1 calc R U . . .
C39 C 0.4478(3) 0.6682(2) 1.01533(12) 0.0401(7) Uani 1 1 d . . . . .
H39 H 0.404351 0.632728 1.035206 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4159(3) 0.7581(2) 1.01177(14) 0.0442(7) Uani 1 1 d . . . . .
H40 H 0.350268 0.784593 1.029103 0.053 Uiso 1 1 calc R U . . .
C41 C 0.4794(3) 0.8100(2) 0.98293(13) 0.0407(6) Uani 1 1 d . . . . .
H41 H 0.457810 0.872438 0.980720 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5747(3) 0.77065(19) 0.95725(11) 0.0305(5) Uani 1 1 d . . . . .
H42 H 0.617334 0.806591 0.937323 0.037 Uiso 1 1 calc R U . . .
C43 C 0.9410(2) 0.68369(15) 0.69083(9) 0.0192(4) Uani 1 1 d . . . . .
C44 C 1.0412(2) 0.67501(17) 0.66228(10) 0.0237(5) Uani 1 1 d . . . . .
H44 H 1.106461 0.641205 0.674558 0.028 Uiso 1 1 calc R U . . .
C45 C 1.0470(2) 0.71478(19) 0.61644(10) 0.0283(5) Uani 1 1 d . . . . .
H45 H 1.115772 0.708498 0.597677 0.034 Uiso 1 1 calc R U . . .
C46 C 0.9517(3) 0.76371(19) 0.59824(10) 0.0285(5) Uani 1 1 d . . . . .
H46 H 0.955571 0.792480 0.567466 0.034 Uiso 1 1 calc R U . . .
C47 C 0.8505(2) 0.77043(18) 0.62528(10) 0.0253(5) Uani 1 1 d . . . . .
H47 H 0.785021 0.803105 0.611937 0.030 Uiso 1 1 calc R U . . .
C48 C 0.8414(2) 0.73054(15) 0.67180(9) 0.0193(4) Uani 1 1 d . . . . .
C49 C 0.7181(2) 0.86304(16) 0.76421(9) 0.0206(4) Uani 1 1 d . . . . .
C50 C 0.7395(2) 0.95425(18) 0.75497(10) 0.0260(5) Uani 1 1 d . . . . .
H50 H 0.738754 0.957415 0.716214 0.031 Uiso 1 1 calc R U . . .
C51 C 0.7620(3) 1.04079(19) 0.80096(12) 0.0330(6) Uani 1 1 d . . . . .
H51 H 0.776273 1.102118 0.793495 0.040 Uiso 1 1 calc R U . . .
C52 C 0.7636(3) 1.03728(19) 0.85788(11) 0.0351(6) Uani 1 1 d . . . . .
H52 H 0.778884 1.096211 0.889463 0.042 Uiso 1 1 calc R U . . .
C53 C 0.7429(3) 0.9476(2) 0.86842(11) 0.0337(6) Uani 1 1 d . . . . .
H53 H 0.744425 0.944883 0.907315 0.040 Uiso 1 1 calc R U . . .
C54 C 0.7199(2) 0.86095(18) 0.82188(10) 0.0260(5) Uani 1 1 d . . . . .
H54 H 0.705224 0.799774 0.829462 0.031 Uiso 1 1 calc R U . . .
C55 C 0.5700(2) 0.75227(16) 0.64231(9) 0.0214(4) Uani 1 1 d . . . . .
C56 C 0.4796(2) 0.81381(17) 0.65340(10) 0.0256(5) Uani 1 1 d . . . . .
H56 H 0.486589 0.858199 0.691469 0.031 Uiso 1 1 calc R U . . .
C57 C 0.3790(2) 0.8124(2) 0.61032(12) 0.0316(5) Uani 1 1 d . . . . .
H57 H 0.318466 0.855239 0.619188 0.038 Uiso 1 1 calc R U . . .
C58 C 0.3676(3) 0.7485(2) 0.55474(11) 0.0352(6) Uani 1 1 d . . . . .
H58 H 0.299341 0.747560 0.525197 0.042 Uiso 1 1 calc R U . . .
C59 C 0.4552(3) 0.6863(2) 0.54226(11) 0.0366(6) Uani 1 1 d . . . . .
H59 H 0.447254 0.642129 0.504054 0.044 Uiso 1 1 calc R U . . .
C60 C 0.5554(3) 0.6878(2) 0.58532(10) 0.0309(5) Uani 1 1 d . . . . .
H60 H 0.615205 0.644354 0.576083 0.037 Uiso 1 1 calc R U . . .
C61 C 0.3966(3) 0.3228(2) 0.73450(13) 0.0422(7) Uani 1 1 d . . . . .
H61A H 0.444831 0.302988 0.703147 0.051 Uiso 1 1 calc R U . . .
H61B H 0.315113 0.336289 0.716978 0.051 Uiso 1 1 calc R U . . .
C62 C 0.3826(4) 0.2419(2) 0.76361(15) 0.0522(9) Uani 1 1 d . . . . .
H62A H 0.296619 0.229068 0.767735 0.063 Uiso 1 1 calc R U . . .
H62B H 0.408648 0.180271 0.740720 0.063 Uiso 1 1 calc R U . . .
C63 C 0.4660(4) 0.2822(2) 0.82298(17) 0.0571(9) Uani 1 1 d . . . . .
H63A H 0.435447 0.256397 0.852712 0.068 Uiso 1 1 calc R U . . .
H63B H 0.550692 0.266094 0.821254 0.068 Uiso 1 1 calc R U . . .
C64 C 0.4598(3) 0.3909(2) 0.83597(12) 0.0391(7) Uani 1 1 d . . . . .
H64A H 0.384269 0.409190 0.850735 0.047 Uiso 1 1 calc R U . . .
H64B H 0.531817 0.428202 0.865410 0.047 Uiso 1 1 calc R U . . .
C65 C 0.3440(3) 0.6051(2) 0.82646(13) 0.0367(6) Uani 1 1 d . . . . .
H65A H 0.397751 0.598626 0.861801 0.044 Uiso 1 1 calc R U . . .
H65B H 0.291920 0.541946 0.806688 0.044 Uiso 1 1 calc R U . . .
C66 C 0.2664(3) 0.6858(2) 0.84298(14) 0.0430(7) Uani 1 1 d D . . . .
H66A H 0.178792 0.659071 0.833954 0.052 Uiso 0.447(19) 1 calc R U P A 1
H66B H 0.289417 0.720453 0.885407 0.052 Uiso 0.447(19) 1 calc R U P A 1
H66C H 0.261940 0.701703 0.885044 0.052 Uiso 0.553(19) 1 calc R U P A 2
H66D H 0.182299 0.667423 0.819426 0.052 Uiso 0.553(19) 1 calc R U P A 2
C67 C 0.2880(10) 0.7532(8) 0.8084(6) 0.039(2) Uani 0.447(19) 1 d D . P A 1
H67A H 0.284654 0.822355 0.830618 0.047 Uiso 0.447(19) 1 calc R U P A 1
H67B H 0.228454 0.736028 0.770944 0.047 Uiso 0.447(19) 1 calc R U P A 1
C68 C 0.4168(10) 0.7351(7) 0.7986(6) 0.027(2) Uani 0.447(19) 1 d D . P A 1
H68A H 0.434384 0.756167 0.764830 0.033 Uiso 0.447(19) 1 calc R U P A 1
H68B H 0.478461 0.770948 0.833831 0.033 Uiso 0.447(19) 1 calc R U P A 1
C69 C 0.3318(12) 0.7730(6) 0.8296(4) 0.046(2) Uani 0.553(19) 1 d D . P A 2
H69A H 0.272409 0.816575 0.818719 0.055 Uiso 0.553(19) 1 calc R U P A 2
H69B H 0.393967 0.811755 0.863875 0.055 Uiso 0.553(19) 1 calc R U P A 2
C70 C 0.3920(11) 0.7250(6) 0.7783(5) 0.032(2) Uani 0.553(19) 1 d D . P A 2
H70A H 0.335988 0.715872 0.740427 0.039 Uiso 0.553(19) 1 calc R U P A 2
H70B H 0.468663 0.765007 0.779142 0.039 Uiso 0.553(19) 1 calc R U P A 2
C71 C 0.2917(6) 0.4926(7) 0.6606(3) 0.0373(19) Uani 0.466(12) 1 d D U P B 1
H71A H 0.272398 0.546386 0.692523 0.045 Uiso 0.466(12) 1 calc R U P B 1
H71B H 0.242789 0.430510 0.657936 0.045 Uiso 0.466(12) 1 calc R U P B 1
C72 C 0.2716(11) 0.5165(6) 0.6022(5) 0.0323(19) Uani 0.466(12) 1 d D U P B 1
H72A H 0.317428 0.579590 0.604262 0.039 Uiso 0.466(12) 1 calc R U P B 1
H72B H 0.183850 0.514698 0.585359 0.039 Uiso 0.466(12) 1 calc R U P B 1
C73 C 0.3299(13) 0.4255(12) 0.5704(7) 0.056(4) Uani 0.466(12) 1 d D U P B 1
H73A H 0.283908 0.363180 0.569435 0.067 Uiso 0.466(12) 1 calc R U P B 1
H73B H 0.336747 0.425159 0.530106 0.067 Uiso 0.466(12) 1 calc R U P B 1
C74 C 0.4561(15) 0.4452(11) 0.6113(5) 0.036(3) Uani 0.466(12) 1 d D U P B 1
H74A H 0.495175 0.384054 0.608163 0.043 Uiso 0.466(12) 1 calc R U P B 1
H74B H 0.511475 0.494142 0.602631 0.043 Uiso 0.466(12) 1 calc R U P B 1
C75 C 0.3285(6) 0.5425(5) 0.6548(2) 0.0382(18) Uani 0.534(12) 1 d D U P B 2
H75A H 0.364400 0.606448 0.652786 0.046 Uiso 0.534(12) 1 calc R U P B 2
H75B H 0.276770 0.554581 0.685072 0.046 Uiso 0.534(12) 1 calc R U P B 2
C76 C 0.2542(11) 0.4838(10) 0.5964(5) 0.058(3) Uani 0.534(12) 1 d D U P B 2
H76A H 0.208491 0.526135 0.576276 0.069 Uiso 0.534(12) 1 calc R U P B 2
H76B H 0.196099 0.431439 0.600117 0.069 Uiso 0.534(12) 1 calc R U P B 2
C77 C 0.3544(10) 0.4417(9) 0.5650(5) 0.041(2) Uani 0.534(12) 1 d D U P B 2
H77A H 0.392881 0.489773 0.548627 0.050 Uiso 0.534(12) 1 calc R U P B 2
H77B H 0.321901 0.380863 0.532998 0.050 Uiso 0.534(12) 1 calc R U P B 2
C78 C 0.4464(14) 0.4202(10) 0.6136(4) 0.044(3) Uani 0.534(12) 1 d D U P B 2
H78A H 0.432894 0.350331 0.612323 0.052 Uiso 0.534(12) 1 calc R U P B 2
H78B H 0.531532 0.435040 0.608929 0.052 Uiso 0.534(12) 1 calc R U P B 2
C79 C 0.1836(3) 0.0372(2) 0.49776(17) 0.0508(8) Uani 1 1 d . . . . .
C80 C 0.2008(4) 0.1353(3) 0.53064(18) 0.0591(10) Uani 1 1 d . . . . .
H80 H 0.222779 0.184404 0.513261 0.071 Uiso 1 1 calc R U . . .
C81 C 0.1863(4) 0.1624(3) 0.5884(2) 0.0699(12) Uani 1 1 d . . . . .
H81 H 0.197632 0.229969 0.610034 0.084 Uiso 1 1 calc R U . . .
C82 C 0.1554(4) 0.0925(4) 0.6151(2) 0.0731(12) Uani 1 1 d . . . . .
H82 H 0.145567 0.111366 0.654756 0.088 Uiso 1 1 calc R U . . .
C83 C 0.1394(4) -0.0049(3) 0.5829(2) 0.0688(11) Uani 1 1 d . . . . .
H83 H 0.118850 -0.054044 0.600500 0.083 Uiso 1 1 calc R U . . .
C84 C 0.1529(3) -0.0317(3) 0.5252(2) 0.0591(10) Uani 1 1 d . . . . .
H84 H 0.140826 -0.099281 0.503638 0.071 Uiso 1 1 calc R U . . .
C85 C 0.1964(4) 0.0076(3) 0.43486(19) 0.0688(11) Uani 1 1 d . . . . .
H85A H 0.120372 0.015124 0.410396 0.103 Uiso 1 1 calc R U . . .
H85B H 0.212689 -0.061107 0.423191 0.103 Uiso 1 1 calc R U . . .
H85C H 0.264533 0.049486 0.429799 0.103 Uiso 1 1 calc R U . . .
C86 C 0.1899(2) 0.98233(19) 0.78308(11) 0.0372(9) Uani 0.808(5) 1 d G U P C 1
C87 C 0.1900(2) 1.0194(3) 0.84260(12) 0.0567(12) Uani 0.808(5) 1 d G U P C 1
H87 H 0.114577 1.024264 0.856114 0.068 Uiso 0.808(5) 1 calc R U P C 1
C88 C 0.3003(3) 1.0492(3) 0.88233(9) 0.0792(18) Uani 0.808(5) 1 d G U P C 1
H88 H 0.300323 1.074524 0.923013 0.095 Uiso 0.808(5) 1 calc R U P C 1
C89 C 0.4106(2) 1.0420(3) 0.86256(12) 0.0616(13) Uani 0.808(5) 1 d G U P C 1
H89 H 0.486029 1.062447 0.889716 0.074 Uiso 0.808(5) 1 calc R U P C 1
C90 C 0.4106(2) 1.0050(2) 0.80304(13) 0.0522(12) Uani 0.808(5) 1 d G U P C 1
H90 H 0.485990 1.000110 0.789519 0.063 Uiso 0.808(5) 1 calc R U P C 1
C91 C 0.3003(3) 0.9752(2) 0.76330(9) 0.0392(9) Uani 0.808(5) 1 d G U P C 1
H91 H 0.300244 0.949850 0.722620 0.047 Uiso 0.808(5) 1 calc R U P C 1
C92 C 0.0717(4) 0.9466(3) 0.7407(2) 0.0550(13) Uani 0.808(5) 1 d . U P C 1
H92A H 0.003676 0.952543 0.761998 0.083 Uiso 0.808(5) 1 calc R U P C 1
H92B H 0.071987 0.877680 0.718791 0.083 Uiso 0.808(5) 1 calc R U P C 1
H92C H 0.061641 0.986233 0.713313 0.083 Uiso 0.808(5) 1 calc R U P C 1
C93 C 0.3265(10) 1.0126(10) 0.8032(7) 0.050(3) Uani 0.192(5) 1 d G U P C 2
C94 C 0.2360(14) 0.9650(11) 0.7548(5) 0.055(4) Uani 0.192(5) 1 d G U P C 2
H94 H 0.255956 0.945223 0.716869 0.066 Uiso 0.192(5) 1 calc R U P C 2
C95 C 0.1162(12) 0.9465(10) 0.7618(5) 0.063(5) Uani 0.192(5) 1 d G U P C 2
H95 H 0.054343 0.913987 0.728672 0.075 Uiso 0.192(5) 1 calc R U P C 2
C96 C 0.0870(10) 0.9754(9) 0.8172(6) 0.046(3) Uani 0.192(5) 1 d G U P C 2
H96 H 0.005115 0.962766 0.822023 0.055 Uiso 0.192(5) 1 calc R U P C 2
C97 C 0.1775(13) 1.0230(11) 0.8657(5) 0.071(5) Uani 0.192(5) 1 d G U P C 2
H97 H 0.157498 1.042782 0.903572 0.085 Uiso 0.192(5) 1 calc R U P C 2
C98 C 0.2972(12) 1.0415(12) 0.8587(5) 0.062(4) Uani 0.192(5) 1 d G U P C 2
H98 H 0.359112 1.074019 0.891770 0.074 Uiso 0.192(5) 1 calc R U P C 2
C99 C 0.462(3) 1.028(2) 0.8116(16) 0.098(9) Uani 0.192(5) 1 d . U P C 2
H99A H 0.493600 0.964335 0.801006 0.146 Uiso 0.192(5) 1 calc R U P C 2
H99B H 0.495958 1.063221 0.852665 0.146 Uiso 0.192(5) 1 calc R U P C 2
H99C H 0.485137 1.066850 0.786542 0.146 Uiso 0.192(5) 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
Tb1 O1 2.1423(16) . ?
Tb1 O2 2.1371(14) . ?
Tb1 O3 2.1393(15) . ?
Tb1 O4 2.4978(16) . ?
Tb1 O5 2.4700(17) . ?
Tb1 O6 2.5015(17) . ?
Si1 O1 1.5944(16) . ?
Si1 C12 1.899(2) . ?
Si1 C13 1.889(2) . ?
Si1 C19 1.885(2) . ?
Si2 O2 1.5969(15) . ?
Si2 C30 1.898(2) . ?
Si2 C31 1.878(3) . ?
Si2 C37 1.888(2) . ?
Si3 O3 1.5889(16) . ?
Si3 C48 1.903(2) . ?
Si3 C49 1.890(2) . ?
Si3 C55 1.894(2) . ?
O4 C61 1.453(3) . ?
O4 C64 1.454(3) . ?
O5 C65 1.452(3) . ?
O5 C68 1.444(9) . ?
O5 C70 1.464(8) . ?
O6 C71 1.483(6) . ?
O6 C74 1.447(11) . ?
O6 C75 1.459(5) . ?
O6 C78 1.447(10) . ?
C1 C2 1.398(3) . ?
C1 C6 1.401(3) . ?
C1 C7 1.489(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 C4 1.396(3) . ?
C3 C25 1.490(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(3) . ?
C5 C6 1.396(3) . ?
C5 C43 1.488(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(3) . ?
C7 C12 1.419(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(3) . ?
C13 C14 1.394(3) . ?
C13 C18 1.403(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(3) . ?
C19 C24 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(3) . ?
C25 C30 1.409(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.408(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.403(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(3) . ?
C37 C42 1.402(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.401(3) . ?
C43 C48 1.410(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.409(3) . ?
C49 C50 1.393(3) . ?
C49 C54 1.401(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(4) . ?
C55 C60 1.407(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(4) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.522(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.513(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.503(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.490(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C66 C67 1.472(9) . ?
C66 C69 1.539(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.518(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.525(9) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.529(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.555(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.539(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.501(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.515(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.539(11) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.388(5) . ?
C79 C84 1.384(6) . ?
C79 C85 1.496(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.385(7) . ?
C82 H82 0.9500 . ?
C82 C83 1.376(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.378(6) . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.3900 . ?
C86 C91 1.3900 . ?
C86 C92 1.492(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C93 C99 1.48(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O4 86.84(6) . . ?
O1 Tb1 O5 159.79(6) . . ?
O1 Tb1 O6 86.41(6) . . ?
O2 Tb1 O1 109.04(6) . . ?
O2 Tb1 O3 102.20(6) . . ?
O2 Tb1 O4 88.97(6) . . ?
O2 Tb1 O5 85.62(6) . . ?
O2 Tb1 O6 159.06(6) . . ?
O3 Tb1 O1 99.45(6) . . ?
O3 Tb1 O4 164.44(6) . . ?
O3 Tb1 O5 90.57(6) . . ?
O3 Tb1 O6 88.58(6) . . ?
O4 Tb1 O6 77.56(6) . . ?
O5 Tb1 O4 79.40(6) . . ?
O5 Tb1 O6 76.27(6) . . ?
O1 Si1 C12 112.47(9) . . ?
O1 Si1 C13 109.41(10) . . ?
O1 Si1 C19 112.54(10) . . ?
C13 Si1 C12 109.78(10) . . ?
C19 Si1 C12 107.56(11) . . ?
C19 Si1 C13 104.77(10) . . ?
O2 Si2 C30 114.14(9) . . ?
O2 Si2 C31 109.71(10) . . ?
O2 Si2 C37 109.72(10) . . ?
C31 Si2 C30 108.73(10) . . ?
C31 Si2 C37 109.84(11) . . ?
C37 Si2 C30 104.55(10) . . ?
O3 Si3 C48 113.96(10) . . ?
O3 Si3 C49 110.86(9) . . ?
O3 Si3 C55 108.59(9) . . ?
C49 Si3 C48 108.38(10) . . ?
C49 Si3 C55 108.20(10) . . ?
C55 Si3 C48 106.64(10) . . ?
Si1 O1 Tb1 176.81(10) . . ?
Si2 O2 Tb1 176.47(10) . . ?
Si3 O3 Tb1 175.76(11) . . ?
C61 O4 Tb1 122.45(16) . . ?
C61 O4 C64 107.4(2) . . ?
C64 O4 Tb1 127.98(15) . . ?
C65 O5 Tb1 122.24(15) . . ?
C65 O5 C70 110.8(4) . . ?
C68 O5 Tb1 124.7(5) . . ?
C68 O5 C65 104.2(5) . . ?
C70 O5 Tb1 125.8(4) . . ?
C71 O6 Tb1 130.6(3) . . ?
C74 O6 Tb1 120.3(7) . . ?
C74 O6 C71 108.6(7) . . ?
C75 O6 Tb1 123.2(2) . . ?
C78 O6 Tb1 122.0(6) . . ?
C78 O6 C75 107.9(6) . . ?
C2 C1 C6 118.5(2) . . ?
C2 C1 C7 119.75(19) . . ?
C6 C1 C7 121.73(19) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.37(19) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 119.20(19) . . ?
C2 C3 C25 120.16(19) . . ?
C4 C3 C25 120.53(19) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.64(19) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C43 119.80(19) . . ?
C6 C5 C4 119.14(19) . . ?
C6 C5 C43 121.02(19) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.01(19) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C1 117.1(2) . . ?
C8 C7 C12 119.9(2) . . ?
C12 C7 C1 123.0(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.6(2) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 Si1 123.28(17) . . ?
C11 C12 Si1 119.51(17) . . ?
C11 C12 C7 117.1(2) . . ?
C14 C13 Si1 123.84(18) . . ?
C14 C13 C18 116.8(2) . . ?
C18 C13 Si1 118.93(17) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(2) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.5(2) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 Si1 119.28(18) . . ?
C24 C19 Si1 122.87(19) . . ?
C24 C19 C20 117.8(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 121.3(2) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C3 117.1(2) . . ?
C26 C25 C30 120.40(19) . . ?
C30 C25 C3 122.43(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(2) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 Si2 125.20(15) . . ?
C29 C30 Si2 117.67(17) . . ?
C29 C30 C25 117.1(2) . . ?
C32 C31 Si2 120.11(18) . . ?
C32 C31 C36 116.9(2) . . ?
C36 C31 Si2 122.91(19) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(2) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C38 C37 Si2 123.7(2) . . ?
C38 C37 C42 117.0(2) . . ?
C42 C37 Si2 118.99(18) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 119.2 . . ?
C41 C42 C37 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C5 117.9(2) . . ?
C44 C43 C48 120.0(2) . . ?
C48 C43 C5 122.0(2) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 C43 121.3(2) . . ?
C45 C44 H44 119.3 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.5(2) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.4(2) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 Si3 125.50(16) . . ?
C43 C48 C47 117.1(2) . . ?
C47 C48 Si3 117.36(18) . . ?
C50 C49 Si3 122.78(17) . . ?
C50 C49 C54 117.7(2) . . ?
C54 C49 Si3 119.44(17) . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.7(2) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(2) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(2) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.1(2) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.0(2) . . ?
C53 C54 H54 119.5 . . ?
C56 C55 Si3 121.47(17) . . ?
C56 C55 C60 116.9(2) . . ?
C60 C55 Si3 121.2(2) . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 121.9(2) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 120.1 . . ?
C58 C57 C56 119.8(3) . . ?
C58 C57 H57 120.1 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.8(2) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.3(2) . . ?
C60 C59 H59 119.9 . . ?
C55 C60 H60 119.4 . . ?
C59 C60 C55 121.3(3) . . ?
C59 C60 H60 119.4 . . ?
O4 C61 H61A 110.3 . . ?
O4 C61 H61B 110.3 . . ?
O4 C61 C62 106.9(2) . . ?
H61A C61 H61B 108.6 . . ?
C62 C61 H61A 110.3 . . ?
C62 C61 H61B 110.3 . . ?
C61 C62 H62A 111.0 . . ?
C61 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C63 C62 C61 104.0(2) . . ?
C63 C62 H62A 111.0 . . ?
C63 C62 H62B 111.0 . . ?
C62 C63 H63A 111.3 . . ?
C62 C63 H63B 111.3 . . ?
H63A C63 H63B 109.2 . . ?
C64 C63 C62 102.4(3) . . ?
C64 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
O4 C64 C63 104.1(2) . . ?
O4 C64 H64A 110.9 . . ?
O4 C64 H64B 110.9 . . ?
C63 C64 H64A 110.9 . . ?
C63 C64 H64B 110.9 . . ?
H64A C64 H64B 108.9 . . ?
O5 C65 H65A 110.3 . . ?
O5 C65 H65B 110.3 . . ?
O5 C65 C66 107.2(2) . . ?
H65A C65 H65B 108.5 . . ?
C66 C65 H65A 110.3 . . ?
C66 C65 H65B 110.3 . . ?
C65 C66 H66A 110.4 . . ?
C65 C66 H66B 110.4 . . ?
C65 C66 H66C 110.9 . . ?
C65 C66 H66D 110.9 . . ?
C65 C66 C69 104.1(4) . . ?
H66A C66 H66B 108.6 . . ?
H66C C66 H66D 109.0 . . ?
C67 C66 C65 106.6(4) . . ?
C67 C66 H66A 110.4 . . ?
C67 C66 H66B 110.4 . . ?
C69 C66 H66C 110.9 . . ?
C69 C66 H66D 110.9 . . ?
C66 C67 H67A 111.6 . . ?
C66 C67 H67B 111.6 . . ?
C66 C67 C68 100.8(8) . . ?
H67A C67 H67B 109.4 . . ?
C68 C67 H67A 111.6 . . ?
C68 C67 H67B 111.6 . . ?
O5 C68 C67 104.5(8) . . ?
O5 C68 H68A 110.8 . . ?
O5 C68 H68B 110.8 . . ?
C67 C68 H68A 110.8 . . ?
C67 C68 H68B 110.8 . . ?
H68A C68 H68B 108.9 . . ?
C66 C69 H69A 110.9 . . ?
C66 C69 H69B 110.9 . . ?
H69A C69 H69B 109.0 . . ?
C70 C69 C66 104.0(7) . . ?
C70 C69 H69A 110.9 . . ?
C70 C69 H69B 110.9 . . ?
O5 C70 C69 103.7(7) . . ?
O5 C70 H70A 111.0 . . ?
O5 C70 H70B 111.0 . . ?
C69 C70 H70A 111.0 . . ?
C69 C70 H70B 111.0 . . ?
H70A C70 H70B 109.0 . . ?
O6 C71 H71A 111.7 . . ?
O6 C71 H71B 111.7 . . ?
O6 C71 C72 100.1(7) . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71A 111.7 . . ?
C72 C71 H71B 111.7 . . ?
C71 C72 H72A 113.0 . . ?
C71 C72 H72B 113.0 . . ?
C71 C72 C73 93.6(9) . . ?
H72A C72 H72B 110.4 . . ?
C73 C72 H72A 113.0 . . ?
C73 C72 H72B 113.0 . . ?
C72 C73 H73A 111.9 . . ?
C72 C73 H73B 111.9 . . ?
H73A C73 H73B 109.6 . . ?
C74 C73 C72 99.2(12) . . ?
C74 C73 H73A 111.9 . . ?
C74 C73 H73B 111.9 . . ?
O6 C74 C73 102.1(11) . . ?
O6 C74 H74A 111.3 . . ?
O6 C74 H74B 111.3 . . ?
C73 C74 H74A 111.3 . . ?
C73 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
O6 C75 H75A 110.6 . . ?
O6 C75 H75B 110.6 . . ?
O6 C75 C76 105.7(7) . . ?
H75A C75 H75B 108.7 . . ?
C76 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
C75 C76 H76A 111.6 . . ?
C75 C76 H76B 111.6 . . ?
C75 C76 C77 100.8(9) . . ?
H76A C76 H76B 109.4 . . ?
C77 C76 H76A 111.6 . . ?
C77 C76 H76B 111.6 . . ?
C76 C77 H77A 111.1 . . ?
C76 C77 H77B 111.1 . . ?
C76 C77 C78 103.4(11) . . ?
H77A C77 H77B 109.1 . . ?
C78 C77 H77A 111.1 . . ?
C78 C77 H77B 111.1 . . ?
O6 C78 C77 106.1(10) . . ?
O6 C78 H78A 110.5 . . ?
O6 C78 H78B 110.5 . . ?
C77 C78 H78A 110.5 . . ?
C77 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
C80 C79 C85 121.0(4) . . ?
C84 C79 C80 117.5(4) . . ?
C84 C79 C85 121.6(3) . . ?
C79 C80 H80 119.6 . . ?
C81 C80 C79 120.8(4) . . ?
C81 C80 H80 119.6 . . ?
C80 C81 H81 119.5 . . ?
C80 C81 C82 121.0(4) . . ?
C82 C81 H81 119.5 . . ?
C81 C82 H82 120.7 . . ?
C83 C82 C81 118.6(5) . . ?
C83 C82 H82 120.7 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.4(4) . . ?
C84 C83 H83 119.8 . . ?
C79 C84 H84 119.0 . . ?
C83 C84 C79 121.9(4) . . ?
C83 C84 H84 119.0 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C91 120.0 . . ?
C87 C86 C92 120.0(3) . . ?
C91 C86 C92 120.0(3) . . ?
C86 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C86 C91 H91 120.0 . . ?
C90 C91 C86 120.0 . . ?
C90 C91 H91 120.0 . . ?
C86 C92 H92A 109.5 . . ?
C86 C92 H92B 109.5 . . ?
C86 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C98 120.0 . . ?
C94 C93 C99 132.5(17) . . ?
C98 C93 C99 106.7(17) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C93 C98 H98 120.0 . . ?
C97 C98 C93 120.0 . . ?
C97 C98 H98 120.0 . . ?
C93 C99 H99A 109.5 . . ?
C93 C99 H99B 109.5 . . ?
C93 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O4 C61 C62 152.5(2) . . . . ?
Tb1 O4 C64 C63 -131.2(2) . . . . ?
Tb1 O5 C65 C66 169.27(18) . . . . ?
Tb1 O5 C68 C67 174.4(7) . . . . ?
Tb1 O5 C70 C69 -149.3(7) . . . . ?
Tb1 O6 C71 C72 139.8(4) . . . . ?
Tb1 O6 C74 C73 -177.3(8) . . . . ?
Tb1 O6 C75 C76 177.3(7) . . . . ?
Tb1 O6 C78 C77 -153.4(7) . . . . ?
Si1 C13 C14 C15 173.8(2) . . . . ?
Si1 C13 C18 C17 -172.7(2) . . . . ?
Si1 C19 C20 C21 -177.93(19) . . . . ?
Si1 C19 C24 C23 177.42(18) . . . . ?
Si2 C31 C32 C33 176.0(2) . . . . ?
Si2 C31 C36 C35 -177.0(2) . . . . ?
Si2 C37 C38 C39 -173.0(2) . . . . ?
Si2 C37 C42 C41 173.7(2) . . . . ?
Si3 C49 C50 C51 -176.7(2) . . . . ?
Si3 C49 C54 C53 176.5(2) . . . . ?
Si3 C55 C56 C57 -172.33(19) . . . . ?
Si3 C55 C60 C59 172.4(2) . . . . ?
O1 Si1 C12 C7 -41.5(2) . . . . ?
O1 Si1 C12 C11 135.62(19) . . . . ?
O1 Si1 C13 C14 -77.0(2) . . . . ?
O1 Si1 C13 C18 95.5(2) . . . . ?
O1 Si1 C19 C20 173.19(17) . . . . ?
O1 Si1 C19 C24 -3.9(2) . . . . ?
O2 Si2 C30 C25 -28.8(2) . . . . ?
O2 Si2 C30 C29 149.55(18) . . . . ?
O2 Si2 C31 C32 12.0(2) . . . . ?
O2 Si2 C31 C36 -171.4(2) . . . . ?
O2 Si2 C37 C38 102.7(2) . . . . ?
O2 Si2 C37 C42 -70.5(2) . . . . ?
O3 Si3 C49 C50 -172.1(2) . . . . ?
O3 Si3 C49 C54 11.3(2) . . . . ?
O3 Si3 C55 C56 94.4(2) . . . . ?
O3 Si3 C55 C60 -77.5(2) . . . . ?
O4 C61 C62 C63 -12.6(4) . . . . ?
O5 C65 C66 C67 5.0(7) . . . . ?
O5 C65 C66 C69 -19.9(5) . . . . ?
O6 C71 C72 C73 53.3(10) . . . . ?
O6 C75 C76 C77 -39.2(13) . . . . ?
C1 C2 C3 C4 2.5(3) . . . . ?
C1 C2 C3 C25 -173.7(2) . . . . ?
C1 C7 C8 C9 179.9(2) . . . . ?
C1 C7 C12 Si1 -4.7(3) . . . . ?
C1 C7 C12 C11 178.1(2) . . . . ?
C2 C1 C6 C5 -2.8(3) . . . . ?
C2 C1 C7 C8 -51.7(3) . . . . ?
C2 C1 C7 C12 127.6(2) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C25 C26 121.9(2) . . . . ?
C2 C3 C25 C30 -55.3(3) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C3 C4 C5 C43 180.0(2) . . . . ?
C3 C25 C26 C27 -175.1(2) . . . . ?
C3 C25 C30 Si2 -6.3(3) . . . . ?
C3 C25 C30 C29 175.3(2) . . . . ?
C4 C3 C25 C26 -54.2(3) . . . . ?
C4 C3 C25 C30 128.5(2) . . . . ?
C4 C5 C6 C1 4.2(3) . . . . ?
C4 C5 C43 C44 120.5(2) . . . . ?
C4 C5 C43 C48 -57.8(3) . . . . ?
C5 C43 C44 C45 -176.1(2) . . . . ?
C5 C43 C48 Si3 -4.6(3) . . . . ?
C5 C43 C48 C47 175.86(19) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C6 C1 C7 C8 126.4(2) . . . . ?
C6 C1 C7 C12 -54.3(3) . . . . ?
C6 C5 C43 C44 -57.2(3) . . . . ?
C6 C5 C43 C48 124.5(2) . . . . ?
C7 C1 C2 C3 177.6(2) . . . . ?
C7 C1 C6 C5 179.0(2) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C8 C7 C12 Si1 174.60(18) . . . . ?
C8 C7 C12 C11 -2.6(3) . . . . ?
C8 C9 C10 C11 -2.2(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 Si1 -175.0(2) . . . . ?
C10 C11 C12 C7 2.3(4) . . . . ?
C12 Si1 C13 C14 46.8(2) . . . . ?
C12 Si1 C13 C18 -140.6(2) . . . . ?
C12 Si1 C19 C20 48.8(2) . . . . ?
C12 Si1 C19 C24 -128.33(19) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
C13 Si1 C12 C7 -163.61(18) . . . . ?
C13 Si1 C12 C11 13.5(2) . . . . ?
C13 Si1 C19 C20 -68.0(2) . . . . ?
C13 Si1 C19 C24 114.9(2) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C14 C13 C18 C17 0.4(4) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
C19 Si1 C12 C7 82.9(2) . . . . ?
C19 Si1 C12 C11 -99.9(2) . . . . ?
C19 Si1 C13 C14 162.1(2) . . . . ?
C19 Si1 C13 C18 -25.3(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C19 C24 C23 0.3(3) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C25 C3 C4 C5 175.1(2) . . . . ?
C25 C26 C27 C28 -0.7(4) . . . . ?
C26 C25 C30 Si2 176.46(18) . . . . ?
C26 C25 C30 C29 -1.9(3) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C27 C28 C29 C30 1.4(4) . . . . ?
C28 C29 C30 Si2 -178.4(2) . . . . ?
C28 C29 C30 C25 0.1(4) . . . . ?
C30 Si2 C31 C32 -113.4(2) . . . . ?
C30 Si2 C31 C36 63.1(2) . . . . ?
C30 Si2 C37 C38 -134.5(2) . . . . ?
C30 Si2 C37 C42 52.3(2) . . . . ?
C30 C25 C26 C27 2.2(4) . . . . ?
C31 Si2 C30 C25 94.1(2) . . . . ?
C31 Si2 C30 C29 -87.6(2) . . . . ?
C31 Si2 C37 C38 -17.9(2) . . . . ?
C31 Si2 C37 C42 168.86(19) . . . . ?
C31 C32 C33 C34 1.8(4) . . . . ?
C32 C31 C36 C35 -0.4(4) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C34 C35 C36 C31 0.5(5) . . . . ?
C36 C31 C32 C33 -0.8(4) . . . . ?
C37 Si2 C30 C25 -148.7(2) . . . . ?
C37 Si2 C30 C29 29.7(2) . . . . ?
C37 Si2 C31 C32 132.7(2) . . . . ?
C37 Si2 C31 C36 -50.8(2) . . . . ?
C37 C38 C39 C40 -0.2(4) . . . . ?
C38 C37 C42 C41 0.0(4) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
C40 C41 C42 C37 -0.4(4) . . . . ?
C42 C37 C38 C39 0.3(4) . . . . ?
C43 C5 C6 C1 -178.1(2) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C44 C43 C48 Si3 177.11(16) . . . . ?
C44 C43 C48 C47 -2.4(3) . . . . ?
C44 C45 C46 C47 -1.4(4) . . . . ?
C45 C46 C47 C48 1.2(4) . . . . ?
C46 C47 C48 Si3 -178.82(18) . . . . ?
C46 C47 C48 C43 0.8(3) . . . . ?
C48 Si3 C49 C50 62.1(2) . . . . ?
C48 Si3 C49 C54 -114.5(2) . . . . ?
C48 Si3 C55 C56 -142.40(19) . . . . ?
C48 Si3 C55 C60 45.7(2) . . . . ?
C48 C43 C44 C45 2.3(3) . . . . ?
C49 Si3 C55 C56 -26.0(2) . . . . ?
C49 Si3 C55 C60 162.13(19) . . . . ?
C49 C50 C51 C52 0.1(4) . . . . ?
C50 C49 C54 C53 -0.3(4) . . . . ?
C50 C51 C52 C53 0.1(5) . . . . ?
C51 C52 C53 C54 -0.3(5) . . . . ?
C52 C53 C54 C49 0.4(4) . . . . ?
C54 C49 C50 C51 0.0(4) . . . . ?
C55 Si3 C49 C50 -53.1(2) . . . . ?
C55 Si3 C49 C54 130.2(2) . . . . ?
C55 C56 C57 C58 -0.1(4) . . . . ?
C56 C55 C60 C59 0.2(4) . . . . ?
C56 C57 C58 C59 0.3(4) . . . . ?
C57 C58 C59 C60 -0.2(4) . . . . ?
C58 C59 C60 C55 0.0(4) . . . . ?
C60 C55 C56 C57 -0.1(3) . . . . ?
C61 O4 C64 C63 32.2(3) . . . . ?
C61 C62 C63 C64 31.3(4) . . . . ?
C62 C63 C64 O4 -39.2(3) . . . . ?
C64 O4 C61 C62 -12.1(3) . . . . ?
C65 O5 C68 C67 -37.9(11) . . . . ?
C65 O5 C70 C69 18.5(12) . . . . ?
C65 C66 C67 C68 -26.9(11) . . . . ?
C65 C66 C69 C70 30.8(11) . . . . ?
C66 C67 C68 O5 40.2(14) . . . . ?
C66 C69 C70 O5 -29.9(13) . . . . ?
C68 O5 C65 C66 20.6(6) . . . . ?
C70 O5 C65 C66 1.0(6) . . . . ?
C71 O6 C74 C73 -4.4(12) . . . . ?
C71 C72 C73 C74 -56.3(14) . . . . ?
C72 C73 C74 O6 38.6(14) . . . . ?
C74 O6 C71 C72 -32.1(9) . . . . ?
C75 O6 C78 C77 -1.8(12) . . . . ?
C75 C76 C77 C78 37.0(16) . . . . ?
C76 C77 C78 O6 -22.6(15) . . . . ?
C78 O6 C75 C76 26.0(10) . . . . ?
C79 C80 C81 C82 0.6(6) . . . . ?
C80 C79 C84 C83 0.1(6) . . . . ?
C80 C81 C82 C83 0.0(7) . . . . ?
C81 C82 C83 C84 -0.5(7) . . . . ?
C82 C83 C84 C79 0.5(6) . . . . ?
C84 C79 C80 C81 -0.7(6) . . . . ?
C85 C79 C80 C81 178.6(4) . . . . ?
C85 C79 C84 C83 -179.1(4) . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C86 C91 C90 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C86 0.0 . . . . ?
C91 C86 C87 C88 0.0 . . . . ?
C92 C86 C87 C88 177.6(3) . . . . ?
C92 C86 C91 C90 -177.6(3) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C93 0.0 . . . . ?
C98 C93 C94 C95 0.0 . . . . ?
C99 C93 C94 C95 169(2) . . . . ?
C99 C93 C98 C97 -171.2(17) . . . . ?

_olex2_date_sample_data_collection 2023-03-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.569
_oxdiff_exptl_absorpt_empirical_full_min 0.449
####################################################################### 
# 
# 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_mk-1063
_database_code_depnum_ccdc_archive 'CCDC 2296829'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H54 N3 O3 Si3 Tb'
_chemical_formula_sum            'C66 H54 N3 O3 Si3 Tb'
_chemical_formula_weight         1180.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H54 N3 O3 Si3 Tb1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   13.79296(19)
_cell_length_b                   22.3194(2)
_cell_length_c                   18.4603(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.7441(12)
_cell_angle_gamma                90
_cell_volume                     5680.36(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23197
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      73.2310
_cell_measurement_theta_min      1.9660
_shelx_estimated_absorpt_T_max   0.495
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    7.113
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -2 1 0.0443
1 1 -2 0.0831
-1 -1 2 0.1004
-1 0 1 0.0991
-2 1 0 0.0945
-1 2 -2 0.0959
-2 2 -1 0.1023
0 -2 -1 0.0576
-1 -1 -2 0.0689
0 2 1 0.0594
1 1 2 0.0825
-1 -2 -1 0.0580
-4 -12 -4 0.0527
1 14 2 0.0584
1 2 1 0.0598

_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.115
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0010 -2.0023 0.9950 0.0653 0.0104 -0.2695
0.9969 0.9962 -2.0032 0.2041 0.0097 0.0474
-0.9969 -0.9962 2.0032 -0.2041 -0.0097 -0.0474
-0.9983 0.0027 1.0027 -0.1321 -0.0190 0.0329
-1.9997 1.0034 0.0054 -0.1373 -0.0011 0.1892
-1.0027 1.9996 -1.9978 0.0668 0.0086 0.2366
-2.0010 2.0023 -0.9950 -0.0653 -0.0104 0.2695
-0.0027 -2.0006 -0.9980 0.0202 0.1569 -0.0318
-1.0041 -0.9999 -1.9954 0.0149 0.1748 0.1244
0.0027 2.0006 0.9980 -0.0202 -0.1569 0.0318
1.0041 0.9999 1.9954 -0.0149 -0.1748 -0.1244
-1.0027 -1.9988 -0.9949 -0.0571 0.1841 0.0441
-3.6145 -12.3735 -3.7637 -0.2852 0.9581 -0.0267
1.4831 14.1357 1.6239 0.2686 -0.8989 0.3462
1.0027 1.9988 0.9949 0.0571 -0.1841 -0.0441

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.747
_diffrn_reflns_theta_min         3.107
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -38.00   0.50    1.00    --  -69.26 -15.00  30.00  152
  2  ω   -107.00 -32.00   0.50    1.00    --  -69.26   0.00  60.00  150
  3  ω    -72.00 -29.00   0.50    1.00    --  -66.85   0.00 120.00   86
  4  ω     32.00  78.00   0.50    1.00    --   69.46 -95.00 120.00   92
  5  ω     37.00  69.00   0.50    1.00    --   78.01-125.00  90.00   64
  6  ω     32.00  78.00   0.50    1.00    --   69.46 -95.00  90.00   92
  7  ω     68.00 105.00   0.50    1.00    --   78.01-125.00  60.00   74
  8  ω     75.00 104.00   0.50    1.00    --   78.01-125.00-150.00   58
  9  ω     36.00  69.00   0.50    1.00    --   78.01-125.00-150.00   66
 10  ω     32.00  78.00   0.50    1.00    --   69.46 -95.00-180.00   92
 11  ω     28.00  75.00   0.50    1.00    --   66.10 -95.00 -30.00   94
 12  ω     41.00  69.00   0.50    1.00    --   78.01 -95.00 -90.00   56
 13  ω     32.00  78.00   0.50    1.00    --   69.46 -95.00 -60.00   92
 14  ω     28.00  75.00   0.50    1.00    --   66.10 -95.00  60.00   94
 15  ω     46.00  81.00   0.50    1.00    --   78.01 -95.00 120.00   70
 16  ω     28.00  75.00   0.50    1.00    --   66.10 -95.00 150.00   94
 17  ω     42.00 104.00   0.50    1.00    --   78.01   0.00  60.00  124
 18  ω     58.00  93.00   0.50    1.00    --   78.01  15.00  90.00   70
 19  ω     41.00 108.00   0.50    1.00    --   78.01   0.00 150.00  134
 20  ω     35.00 111.00   0.50    1.00    --   66.10  15.00 -30.00  152
 21  ω     47.00 123.00   0.50    1.00    --   78.01  15.00 -30.00  152
 22  ω     35.00 111.00   0.50    1.00    --   66.10  15.00-120.00  152
 23  ω     29.00 104.00   0.50    1.00    --   66.10   0.00-180.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0771562000
_diffrn_orient_matrix_UB_12      0.0172150000
_diffrn_orient_matrix_UB_13      -0.0549278000
_diffrn_orient_matrix_UB_21      -0.0273832000
_diffrn_orient_matrix_UB_22      -0.0554283000
_diffrn_orient_matrix_UB_23      -0.0460426000
_diffrn_orient_matrix_UB_31      -0.0759572000
_diffrn_orient_matrix_UB_32      0.0373857000
_diffrn_orient_matrix_UB_33      -0.0428794000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9232
_reflns_number_total             11268
_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       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11268
_refine_ls_number_restraints     421
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.023
_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)+(0.0691P)²+17.2126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si3-C67 \\sim Si3-C55 \\sim Si3-C49 \\sim Si3-C61
 with sigma of 0.02
 C79-C77 \\sim C78-C77
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
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 C61 \\sim C62 \\sim C63 \\sim
C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C77 \\sim C78 \\sim C79: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
4. Others
 Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=
 Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=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(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=1-FVAR(2)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(2)
5.a 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), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72)
5.b Fitted hexagon refined as free rotating group:
 C49(C50,C51,C52,C53,C54), C67(C68,C69,C70,C71,C72)
5.c Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.55398(2) 0.34537(2) 0.24214(2) 0.03362(10) Uani 1 1 d . . . . .
Si1 Si 0.46691(10) 0.26258(5) 0.40056(7) 0.0349(3) Uani 1 1 d . . . . .
Si2 Si 0.77807(10) 0.41413(6) 0.31532(7) 0.0348(3) Uani 1 1 d . . . . .
Si3 Si 0.38782(9) 0.47284(6) 0.21471(7) 0.0354(3) Uani 1 1 d D U . . .
O1 O 0.5123(3) 0.29922(14) 0.33663(18) 0.0398(8) Uani 1 1 d . . . . .
O2 O 0.6783(2) 0.39312(14) 0.27866(18) 0.0380(7) Uani 1 1 d . . . . .
O3 O 0.4492(3) 0.41356(16) 0.22949(19) 0.0424(8) Uani 1 1 d . . . . .
N1 N 0.4482(4) 0.2621(2) 0.1840(3) 0.0562(12) Uani 1 1 d . . . . .
N2 N 0.6837(4) 0.2693(2) 0.2039(3) 0.0535(12) Uani 1 1 d . . . . .
N3 N 0.5728(4) 0.3672(2) 0.1068(3) 0.0530(12) Uani 1 1 d . . . . .
C1 C 0.5332(3) 0.39543(19) 0.4610(2) 0.0317(10) Uani 1 1 d . . . . .
C2 C 0.6129(4) 0.4306(2) 0.4431(2) 0.0322(10) Uani 1 1 d . . . . .
H2 H 0.675797 0.420611 0.461723 0.039 Uiso 1 1 calc R U . . .
C3 C 0.6005(3) 0.4803(2) 0.3981(2) 0.0320(10) Uani 1 1 d . . . . .
C4 C 0.5077(3) 0.4953(2) 0.3730(2) 0.0314(9) Uani 1 1 d . . . . .
H4 H 0.498791 0.529879 0.343497 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4276(3) 0.4610(2) 0.3901(2) 0.0304(9) Uani 1 1 d . . . . .
C6 C 0.4414(3) 0.41063(19) 0.4346(2) 0.0317(10) Uani 1 1 d . . . . .
H6 H 0.387340 0.386725 0.446849 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5498(3) 0.3432(2) 0.5107(3) 0.0328(10) Uani 1 1 d . . . . .
C8 C 0.5953(4) 0.3542(2) 0.5779(3) 0.0393(11) Uani 1 1 d . . . . .
H8 H 0.614752 0.393847 0.590209 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6127(4) 0.3079(2) 0.6270(3) 0.0460(13) Uani 1 1 d . . . . .
H9 H 0.642337 0.316372 0.672959 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5874(4) 0.2499(2) 0.6094(3) 0.0471(13) Uani 1 1 d . . . . .
H10 H 0.600315 0.218065 0.642521 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5425(4) 0.2388(2) 0.5423(3) 0.0439(12) Uani 1 1 d . . . . .
H11 H 0.524995 0.198725 0.530422 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5218(4) 0.2839(2) 0.4915(3) 0.0348(10) Uani 1 1 d . . . . .
C13 C 0.4935(4) 0.1809(2) 0.3834(3) 0.0377(11) Uani 1 1 d . . . . .
C14 C 0.5723(4) 0.1670(2) 0.3405(3) 0.0424(12) Uani 1 1 d . . . . .
H14 H 0.613733 0.198337 0.325472 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5915(4) 0.1089(2) 0.3195(3) 0.0481(13) Uani 1 1 d . . . . .
H15 H 0.644629 0.100845 0.289446 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5340(5) 0.0627(2) 0.3419(3) 0.0500(14) Uani 1 1 d . . . . .
H16 H 0.546883 0.022925 0.326762 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4582(5) 0.0740(2) 0.3861(3) 0.0513(14) Uani 1 1 d . . . . .
H17 H 0.420144 0.041818 0.403281 0.062 Uiso 1 1 calc R U . . .
C18 C 0.4368(4) 0.1325(2) 0.4056(3) 0.0484(13) Uani 1 1 d . . . . .
H18 H 0.382528 0.139869 0.434791 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3316(4) 0.2717(2) 0.4018(3) 0.0435(12) Uani 1 1 d . . . . .
C20 C 0.2758(4) 0.2506(3) 0.4591(4) 0.0599(16) Uani 1 1 d . . . . .
H20 H 0.307384 0.231118 0.499041 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1760(5) 0.2574(4) 0.4587(5) 0.078(2) Uani 1 1 d . . . . .
H21 H 0.139617 0.242678 0.497790 0.094 Uiso 1 1 calc R U . . .
C22 C 0.1297(6) 0.2863(5) 0.4003(6) 0.098(3) Uani 1 1 d . . . . .
H22 H 0.061251 0.291236 0.399326 0.117 Uiso 1 1 calc R U . . .
C23 C 0.1827(6) 0.3075(5) 0.3447(6) 0.097(3) Uani 1 1 d . . . . .
H23 H 0.150896 0.327317 0.305085 0.116 Uiso 1 1 calc R U . . .
C24 C 0.2824(5) 0.3004(3) 0.3452(4) 0.0680(19) Uani 1 1 d . . . . .
H24 H 0.317887 0.315554 0.305929 0.082 Uiso 1 1 calc R U . . .
C25 C 0.6863(3) 0.5179(2) 0.3812(2) 0.0329(10) Uani 1 1 d . . . . .
C26 C 0.6838(4) 0.5787(2) 0.3983(3) 0.0365(10) Uani 1 1 d . . . . .
H26 H 0.625284 0.595766 0.414670 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7646(4) 0.6148(2) 0.3921(3) 0.0457(13) Uani 1 1 d . . . . .
H27 H 0.762021 0.655868 0.405553 0.055 Uiso 1 1 calc R U . . .
C28 C 0.8497(4) 0.5907(3) 0.3662(3) 0.0513(14) Uani 1 1 d . . . . .
H28 H 0.906366 0.614591 0.362919 0.062 Uiso 1 1 calc R U . . .
C29 C 0.8504(4) 0.5315(2) 0.3452(3) 0.0474(13) Uani 1 1 d . . . . .
H29 H 0.907836 0.515823 0.325326 0.057 Uiso 1 1 calc R U . . .
C30 C 0.7710(4) 0.4933(2) 0.3516(3) 0.0355(10) Uani 1 1 d . . . . .
C31 C 0.8713(4) 0.4113(2) 0.2422(3) 0.0368(11) Uani 1 1 d . . . . .
C32 C 0.8387(5) 0.4122(2) 0.1702(3) 0.0483(13) Uani 1 1 d . . . . .
H32 H 0.771166 0.415770 0.159454 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9025(6) 0.4080(3) 0.1135(4) 0.0608(17) Uani 1 1 d . . . . .
H33 H 0.878716 0.407267 0.064679 0.073 Uiso 1 1 calc R U . . .
C34 C 1.0014(5) 0.4049(2) 0.1293(4) 0.0591(17) Uani 1 1 d . . . . .
H34 H 1.045874 0.403670 0.091031 0.071 Uiso 1 1 calc R U . . .
C35 C 1.0348(5) 0.4037(2) 0.1987(4) 0.0566(16) Uani 1 1 d . . . . .
H35 H 1.102579 0.400766 0.208864 0.068 Uiso 1 1 calc R U . . .
C36 C 0.9714(4) 0.4067(2) 0.2553(3) 0.0471(13) Uani 1 1 d . . . . .
H36 H 0.996380 0.405591 0.303775 0.056 Uiso 1 1 calc R U . . .
C37 C 0.8205(4) 0.3622(2) 0.3901(3) 0.0434(12) Uani 1 1 d . . . . .
C38 C 0.8898(5) 0.3775(3) 0.4419(4) 0.0626(17) Uani 1 1 d . . . . .
H38 H 0.919020 0.415957 0.440628 0.075 Uiso 1 1 calc R U . . .
C39 C 0.9178(6) 0.3369(4) 0.4968(4) 0.077(2) Uani 1 1 d . . . . .
H39 H 0.965238 0.348429 0.532538 0.093 Uiso 1 1 calc R U . . .
C40 C 0.8772(6) 0.2807(4) 0.4993(4) 0.079(2) Uani 1 1 d . . . . .
H40 H 0.897761 0.252943 0.535590 0.095 Uiso 1 1 calc R U . . .
C41 C 0.8065(6) 0.2652(3) 0.4486(4) 0.072(2) Uani 1 1 d . . . . .
H41 H 0.776870 0.226813 0.450532 0.087 Uiso 1 1 calc R U . . .
C42 C 0.7784(5) 0.3052(3) 0.3951(3) 0.0568(15) Uani 1 1 d . . . . .
H42 H 0.729286 0.293821 0.360599 0.068 Uiso 1 1 calc R U . . .
C43 C 0.3276(3) 0.47802(19) 0.3647(2) 0.0314(9) Uani 1 1 d . . . . .
C44 C 0.2562(4) 0.4839(2) 0.4163(3) 0.0379(11) Uani 1 1 d . . . . .
H44 H 0.272299 0.475812 0.465739 0.045 Uiso 1 1 calc R U . . .
C45 C 0.1624(4) 0.5013(2) 0.3970(3) 0.0449(12) Uani 1 1 d . . . . .
H45 H 0.114414 0.504323 0.432657 0.054 Uiso 1 1 calc R U . . .
C46 C 0.1399(4) 0.5141(3) 0.3263(3) 0.0474(13) Uani 1 1 d . . . . .
H46 H 0.076794 0.527917 0.312699 0.057 Uiso 1 1 calc R U . . .
C47 C 0.2091(4) 0.5070(2) 0.2742(3) 0.0430(12) Uani 1 1 d . . . . .
H47 H 0.191214 0.514751 0.225003 0.052 Uiso 1 1 calc R U . . .
C48 C 0.3037(3) 0.4888(2) 0.2909(3) 0.0349(10) Uani 1 1 d . . . . .
C49 C 0.3152(12) 0.4670(7) 0.1261(6) 0.050(4) Uani 0.467(12) 1 d DG U P A 1
C50 C 0.2813(11) 0.4114(6) 0.1025(7) 0.057(3) Uani 0.467(12) 1 d G U P A 1
H50 H 0.289645 0.377188 0.132692 0.068 Uiso 0.467(12) 1 calc R U P A 1
C51 C 0.2353(9) 0.4059(6) 0.0348(7) 0.068(4) Uani 0.467(12) 1 d G U P A 1
H51 H 0.212153 0.367947 0.018709 0.082 Uiso 0.467(12) 1 calc R U P A 1
C52 C 0.2231(9) 0.4560(8) -0.0093(5) 0.074(4) Uani 0.467(12) 1 d G U P A 1
H52 H 0.191628 0.452221 -0.055587 0.088 Uiso 0.467(12) 1 calc R U P A 1
C53 C 0.2569(9) 0.5115(7) 0.0143(6) 0.076(4) Uani 0.467(12) 1 d G U P A 1
H53 H 0.248595 0.545737 -0.015900 0.091 Uiso 0.467(12) 1 calc R U P A 1
C54 C 0.3030(10) 0.5170(6) 0.0820(7) 0.062(4) Uani 0.467(12) 1 d G U P A 1
H54 H 0.326088 0.554979 0.098083 0.075 Uiso 0.467(12) 1 calc R U P A 1
C55 C 0.4725(16) 0.5380(8) 0.2035(16) 0.045(3) Uani 0.467(12) 1 d D U P A 1
C56 C 0.5718(18) 0.5249(9) 0.1889(19) 0.051(3) Uani 0.467(12) 1 d . U P A 1
H56 H 0.590967 0.484185 0.185214 0.062 Uiso 0.467(12) 1 calc R U P A 1
C57 C 0.6407(14) 0.5690(8) 0.1800(14) 0.055(3) Uani 0.467(12) 1 d . U P A 1
H57 H 0.706106 0.558985 0.170594 0.066 Uiso 0.467(12) 1 calc R U P A 1
C58 C 0.6116(12) 0.6282(8) 0.1851(10) 0.055(3) Uani 0.467(12) 1 d . U P A 1
H58 H 0.658403 0.658830 0.178841 0.066 Uiso 0.467(12) 1 calc R U P A 1
C59 C 0.5170(12) 0.6446(8) 0.1990(9) 0.053(3) Uani 0.467(12) 1 d . U P A 1
H59 H 0.498134 0.685467 0.201486 0.064 Uiso 0.467(12) 1 calc R U P A 1
C60 C 0.4506(13) 0.5982(9) 0.2093(10) 0.050(3) Uani 0.467(12) 1 d . U P A 1
H60 H 0.386221 0.608807 0.221088 0.060 Uiso 0.467(12) 1 calc R U P A 1
C61 C 0.3122(12) 0.4523(8) 0.1316(7) 0.046(3) Uani 0.533(12) 1 d D U P A 2
C62 C 0.2910(11) 0.3911(7) 0.1215(7) 0.047(3) Uani 0.533(12) 1 d . U P A 2
H62 H 0.310669 0.362507 0.157110 0.056 Uiso 0.533(12) 1 calc R U P A 2
C63 C 0.2399(9) 0.3728(7) 0.0575(6) 0.053(3) Uani 0.533(12) 1 d . U P A 2
H63 H 0.223795 0.331693 0.051043 0.064 Uiso 0.533(12) 1 calc R U P A 2
C64 C 0.2129(9) 0.4139(8) 0.0037(7) 0.059(3) Uani 0.533(12) 1 d . U P A 2
H64 H 0.180265 0.400945 -0.039522 0.070 Uiso 0.533(12) 1 calc R U P A 2
C65 C 0.2336(13) 0.4720(9) 0.0139(8) 0.069(3) Uani 0.533(12) 1 d . U P A 2
H65 H 0.215705 0.500189 -0.022643 0.083 Uiso 0.533(12) 1 calc R U P A 2
C66 C 0.2786(10) 0.4908(7) 0.0741(7) 0.056(3) Uani 0.533(12) 1 d . U P A 2
H66 H 0.289391 0.532591 0.079441 0.068 Uiso 0.533(12) 1 calc R U P A 2
C67 C 0.4645(13) 0.5409(6) 0.1957(14) 0.050(4) Uani 0.533(12) 1 d DG U P A 2
C68 C 0.5639(14) 0.5359(5) 0.1873(16) 0.060(4) Uani 0.533(12) 1 d G U P A 2
H68 H 0.594141 0.497644 0.189892 0.073 Uiso 0.533(12) 1 calc R U P A 2
C69 C 0.6192(10) 0.5868(7) 0.1751(12) 0.071(4) Uani 0.533(12) 1 d G U P A 2
H69 H 0.687185 0.583309 0.169382 0.085 Uiso 0.533(12) 1 calc R U P A 2
C70 C 0.5750(11) 0.6427(6) 0.1713(9) 0.079(4) Uani 0.533(12) 1 d G U P A 2
H70 H 0.612765 0.677455 0.162982 0.095 Uiso 0.533(12) 1 calc R U P A 2
C71 C 0.4755(12) 0.6477(5) 0.1797(8) 0.080(4) Uani 0.533(12) 1 d G U P A 2
H71 H 0.445302 0.685937 0.177090 0.096 Uiso 0.533(12) 1 calc R U P A 2
C72 C 0.4202(10) 0.5968(7) 0.1919(9) 0.064(4) Uani 0.533(12) 1 d G U P A 2
H72 H 0.352256 0.600273 0.197600 0.077 Uiso 0.533(12) 1 calc R U P A 2
C73 C 0.4082(5) 0.2183(3) 0.1946(4) 0.0552(15) Uani 1 1 d . . . . .
C74 C 0.3592(6) 0.1629(3) 0.2107(5) 0.088(3) Uani 1 1 d . . . . .
H74A H 0.326598 0.147644 0.166509 0.132 Uiso 1 1 calc R U . . .
H74B H 0.310985 0.170201 0.247612 0.132 Uiso 1 1 calc R U . . .
H74C H 0.406556 0.133405 0.228768 0.132 Uiso 1 1 calc R U . . .
C75 C 0.7638(5) 0.2591(2) 0.1933(3) 0.0529(14) Uani 1 1 d . . . . .
C76 C 0.8648(5) 0.2481(3) 0.1805(5) 0.073(2) Uani 1 1 d . . . . .
H76A H 0.876002 0.250379 0.128412 0.109 Uiso 1 1 calc R U . . .
H76B H 0.882753 0.208222 0.198507 0.109 Uiso 1 1 calc R U . . .
H76C H 0.904486 0.278420 0.205958 0.109 Uiso 1 1 calc R U . . .
C77 C 0.5385(5) 0.3861(4) 0.0549(4) 0.071(2) Uani 1 1 d D U . . .
C78 C 0.4863(15) 0.3882(17) -0.0149(9) 0.082(6) Uani 0.52(4) 1 d D U P B 1
H78A H 0.453859 0.349760 -0.023986 0.122 Uiso 0.52(4) 1 calc R U P B 1
H78B H 0.532212 0.395993 -0.053296 0.122 Uiso 0.52(4) 1 calc R U P B 1
H78C H 0.437861 0.420296 -0.014371 0.122 Uiso 0.52(4) 1 calc R U P B 1
C79 C 0.503(2) 0.4255(18) -0.0035(13) 0.088(8) Uani 0.48(4) 1 d D U P B 2
H79A H 0.502948 0.467056 0.013693 0.132 Uiso 0.48(4) 1 calc R U P B 2
H79B H 0.436833 0.413816 -0.018369 0.132 Uiso 0.48(4) 1 calc R U P B 2
H79C H 0.545389 0.422064 -0.044937 0.132 Uiso 0.48(4) 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 2.120(3) . ?
Tb1 O2 2.112(3) . ?
Tb1 O3 2.107(3) . ?
Tb1 N1 2.578(5) . ?
Tb1 N2 2.581(5) . ?
Tb1 N3 2.567(5) . ?
Si1 O1 1.581(3) . ?
Si1 C12 1.882(5) . ?
Si1 C13 1.889(5) . ?
Si1 C19 1.878(6) . ?
Si2 O2 1.586(4) . ?
Si2 C30 1.893(5) . ?
Si2 C31 1.893(5) . ?
Si2 C37 1.883(6) . ?
Si3 O3 1.590(4) . ?
Si3 C48 1.885(5) . ?
Si3 C49 1.897(7) . ?
Si3 C55 1.881(12) . ?
Si3 C61 1.885(10) . ?
Si3 C67 1.890(9) . ?
N1 C73 1.142(8) . ?
N2 C75 1.150(7) . ?
N3 C77 1.136(8) . ?
C1 C2 1.399(6) . ?
C1 C6 1.385(7) . ?
C1 C7 1.497(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.393(6) . ?
C3 C4 1.389(6) . ?
C3 C25 1.492(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 C6 1.403(6) . ?
C5 C43 1.493(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(7) . ?
C7 C12 1.421(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(7) . ?
C13 C14 1.399(7) . ?
C13 C18 1.402(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(8) . ?
C19 C24 1.385(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 C30 1.415(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(7) . ?
C31 C32 1.391(8) . ?
C31 C36 1.398(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.348(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(9) . ?
C37 C42 1.403(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(7) . ?
C43 C48 1.412(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.363(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(7) . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.43(2) . ?
C55 C60 1.383(19) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(2) . ?
C57 H57 0.9500 . ?
C57 C58 1.39(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.39(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.40(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.408(19) . ?
C61 C66 1.431(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.418(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.394(18) . ?
C64 H64 0.9500 . ?
C64 C65 1.34(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.324(19) . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.444(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.442(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.458(14) . ?
C77 C79 1.465(15) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 N1 80.11(15) . . ?
O1 Tb1 N2 96.47(15) . . ?
O1 Tb1 N3 158.65(15) . . ?
O2 Tb1 O1 102.72(13) . . ?
O2 Tb1 N1 160.19(15) . . ?
O2 Tb1 N2 81.75(15) . . ?
O2 Tb1 N3 96.29(15) . . ?
O3 Tb1 O1 103.89(14) . . ?
O3 Tb1 O2 102.61(13) . . ?
O3 Tb1 N1 95.57(16) . . ?
O3 Tb1 N2 157.52(15) . . ?
O3 Tb1 N3 81.03(15) . . ?
N1 Tb1 N2 78.45(17) . . ?
N3 Tb1 N1 78.72(17) . . ?
N3 Tb1 N2 76.56(16) . . ?
O1 Si1 C12 112.2(2) . . ?
O1 Si1 C13 106.9(2) . . ?
O1 Si1 C19 111.7(2) . . ?
C12 Si1 C13 108.6(2) . . ?
C19 Si1 C12 109.6(2) . . ?
C19 Si1 C13 107.7(2) . . ?
O2 Si2 C30 111.9(2) . . ?
O2 Si2 C31 106.6(2) . . ?
O2 Si2 C37 112.2(2) . . ?
C30 Si2 C31 109.1(2) . . ?
C37 Si2 C30 109.5(2) . . ?
C37 Si2 C31 107.4(2) . . ?
O3 Si3 C48 111.5(2) . . ?
O3 Si3 C49 110.8(5) . . ?
O3 Si3 C55 109.5(8) . . ?
O3 Si3 C61 102.5(6) . . ?
O3 Si3 C67 113.8(6) . . ?
C48 Si3 C49 109.6(6) . . ?
C48 Si3 C61 108.4(6) . . ?
C48 Si3 C67 110.3(7) . . ?
C55 Si3 C48 109.6(8) . . ?
C55 Si3 C49 105.8(10) . . ?
C61 Si3 C67 110.1(9) . . ?
Si1 O1 Tb1 171.5(2) . . ?
Si2 O2 Tb1 166.2(2) . . ?
Si3 O3 Tb1 168.5(2) . . ?
C73 N1 Tb1 144.6(5) . . ?
C75 N2 Tb1 148.7(4) . . ?
C77 N3 Tb1 147.0(5) . . ?
C2 C1 C7 118.4(4) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C7 121.8(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C25 119.2(4) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 C25 121.6(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.7(4) . . ?
C4 C5 C43 121.5(4) . . ?
C6 C5 C43 119.7(4) . . ?
C1 C6 C5 120.6(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C1 117.6(4) . . ?
C8 C7 C12 119.8(4) . . ?
C12 C7 C1 122.5(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(5) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(5) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 Si1 123.9(4) . . ?
C11 C12 Si1 119.0(4) . . ?
C11 C12 C7 117.1(4) . . ?
C14 C13 Si1 117.8(4) . . ?
C14 C13 C18 116.4(5) . . ?
C18 C13 Si1 125.6(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.7(5) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.6(5) . . ?
C17 C18 H18 119.2 . . ?
C20 C19 Si1 122.6(4) . . ?
C24 C19 Si1 120.4(5) . . ?
C24 C19 C20 117.0(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(7) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(8) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(9) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.5(8) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C3 118.3(4) . . ?
C26 C25 C30 119.5(4) . . ?
C30 C25 C3 122.2(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(5) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.8(5) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 118.3 . . ?
C28 C29 C30 123.4(5) . . ?
C30 C29 H29 118.3 . . ?
C25 C30 Si2 123.4(4) . . ?
C29 C30 Si2 119.4(4) . . ?
C29 C30 C25 117.0(4) . . ?
C32 C31 Si2 118.3(4) . . ?
C32 C31 C36 117.0(5) . . ?
C36 C31 Si2 124.7(4) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(6) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.5 . . ?
C34 C33 C32 119.0(6) . . ?
C34 C33 H33 120.5 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(6) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.2(6) . . ?
C35 C36 H36 119.4 . . ?
C38 C37 Si2 123.5(5) . . ?
C38 C37 C42 117.4(6) . . ?
C42 C37 Si2 119.1(4) . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.9(7) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(7) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.3(6) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.1 . . ?
C41 C42 C37 121.8(7) . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C5 118.3(4) . . ?
C44 C43 C48 119.6(4) . . ?
C48 C43 C5 122.1(4) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.5(5) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.4 . . ?
C46 C45 C44 119.2(5) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(5) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 118.6 . . ?
C46 C47 C48 122.8(5) . . ?
C48 C47 H47 118.6 . . ?
C43 C48 Si3 123.9(4) . . ?
C47 C48 Si3 118.9(4) . . ?
C47 C48 C43 116.9(4) . . ?
C50 C49 Si3 119.7(7) . . ?
C50 C49 C54 120.0 . . ?
C54 C49 Si3 120.1(7) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 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 117.6(15) . . ?
C60 C55 Si3 127.2(15) . . ?
C60 C55 C56 115.2(13) . . ?
C55 C56 H56 118.6 . . ?
C57 C56 C55 122.9(16) . . ?
C57 C56 H56 118.6 . . ?
C56 C57 H57 121.0 . . ?
C56 C57 C58 118.0(16) . . ?
C58 C57 H57 121.0 . . ?
C57 C58 H58 118.6 . . ?
C57 C58 C59 122.8(14) . . ?
C59 C58 H58 118.6 . . ?
C58 C59 H59 121.5 . . ?
C58 C59 C60 117.0(14) . . ?
C60 C59 H59 121.5 . . ?
C55 C60 C59 124.2(15) . . ?
C55 C60 H60 117.9 . . ?
C59 C60 H60 117.9 . . ?
C62 C61 Si3 116.8(10) . . ?
C62 C61 C66 115.0(10) . . ?
C66 C61 Si3 128.0(12) . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.1(11) . . ?
C63 C62 H62 120.4 . . ?
C62 C63 H63 119.4 . . ?
C64 C63 C62 121.2(13) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.1(12) . . ?
C65 C64 H64 120.4 . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.1(15) . . ?
C66 C65 H65 119.4 . . ?
C61 C66 H66 117.8 . . ?
C65 C66 C61 124.4(15) . . ?
C65 C66 H66 117.8 . . ?
C68 C67 Si3 121.0(10) . . ?
C68 C67 C72 120.0 . . ?
C72 C67 Si3 119.0(10) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
N1 C73 C74 178.0(7) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N2 C75 C76 178.2(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N3 C77 C78 160.0(17) . . ?
N3 C77 C79 165(2) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 N3 C77 C78 -95(3) . . . . ?
Tb1 N3 C77 C79 82(4) . . . . ?
Si1 C13 C14 C15 -173.7(4) . . . . ?
Si1 C13 C18 C17 175.2(5) . . . . ?
Si1 C19 C20 C21 -179.6(5) . . . . ?
Si1 C19 C24 C23 179.8(6) . . . . ?
Si2 C31 C32 C33 -177.6(4) . . . . ?
Si2 C31 C36 C35 178.8(4) . . . . ?
Si2 C37 C38 C39 179.4(5) . . . . ?
Si2 C37 C42 C41 -180.0(5) . . . . ?
Si3 C49 C50 C51 -174.5(12) . . . . ?
Si3 C49 C54 C53 174.5(13) . . . . ?
Si3 C55 C56 C57 -180(2) . . . . ?
Si3 C55 C60 C59 -178.9(17) . . . . ?
Si3 C61 C62 C63 -175.8(12) . . . . ?
Si3 C61 C66 C65 173.1(16) . . . . ?
Si3 C67 C68 C69 -178.4(16) . . . . ?
Si3 C67 C72 C71 178.4(16) . . . . ?
O1 Si1 C12 C7 36.7(5) . . . . ?
O1 Si1 C12 C11 -139.1(4) . . . . ?
O1 Si1 C13 C14 23.4(5) . . . . ?
O1 Si1 C13 C18 -151.7(5) . . . . ?
O1 Si1 C19 C20 -170.9(4) . . . . ?
O1 Si1 C19 C24 8.7(6) . . . . ?
O2 Si2 C30 C25 34.1(5) . . . . ?
O2 Si2 C30 C29 -141.7(4) . . . . ?
O2 Si2 C31 C32 20.6(4) . . . . ?
O2 Si2 C31 C36 -157.6(4) . . . . ?
O2 Si2 C37 C38 -162.8(5) . . . . ?
O2 Si2 C37 C42 15.6(5) . . . . ?
O3 Si3 C48 C43 36.8(5) . . . . ?
O3 Si3 C48 C47 -136.8(4) . . . . ?
O3 Si3 C49 C50 31.5(9) . . . . ?
O3 Si3 C49 C54 -143.0(7) . . . . ?
O3 Si3 C55 C56 17.2(15) . . . . ?
O3 Si3 C55 C60 -161.2(19) . . . . ?
O3 Si3 C61 C62 27.2(12) . . . . ?
O3 Si3 C61 C66 -148.0(12) . . . . ?
O3 Si3 C67 C68 7.2(10) . . . . ?
O3 Si3 C67 C72 -171.2(9) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C1 C2 C3 C25 178.7(4) . . . . ?
C1 C7 C8 C9 179.7(5) . . . . ?
C1 C7 C12 Si1 3.3(7) . . . . ?
C1 C7 C12 C11 179.1(5) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
C2 C1 C7 C8 55.1(6) . . . . ?
C2 C1 C7 C12 -124.3(5) . . . . ?
C2 C3 C4 C5 -1.8(7) . . . . ?
C2 C3 C25 C26 -122.4(5) . . . . ?
C2 C3 C25 C30 54.8(6) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C3 C4 C5 C43 178.3(4) . . . . ?
C3 C25 C26 C27 172.4(5) . . . . ?
C3 C25 C30 Si2 10.7(7) . . . . ?
C3 C25 C30 C29 -173.4(5) . . . . ?
C4 C3 C25 C26 54.4(6) . . . . ?
C4 C3 C25 C30 -128.4(5) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C4 C5 C43 C44 -125.6(5) . . . . ?
C4 C5 C43 C48 53.7(6) . . . . ?
C5 C43 C44 C45 178.1(4) . . . . ?
C5 C43 C48 Si3 9.0(6) . . . . ?
C5 C43 C48 C47 -177.3(4) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
C6 C1 C7 C8 -122.8(5) . . . . ?
C6 C1 C7 C12 57.8(6) . . . . ?
C6 C5 C43 C44 51.7(6) . . . . ?
C6 C5 C43 C48 -129.0(5) . . . . ?
C7 C1 C2 C3 -178.8(4) . . . . ?
C7 C1 C6 C5 177.9(4) . . . . ?
C7 C8 C9 C10 1.6(8) . . . . ?
C8 C7 C12 Si1 -176.1(4) . . . . ?
C8 C7 C12 C11 -0.3(7) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C9 C10 C11 C12 0.1(9) . . . . ?
C10 C11 C12 Si1 176.7(4) . . . . ?
C10 C11 C12 C7 0.7(8) . . . . ?
C12 Si1 C13 C14 -97.8(4) . . . . ?
C12 Si1 C13 C18 87.1(5) . . . . ?
C12 Si1 C19 C20 -45.9(5) . . . . ?
C12 Si1 C19 C24 133.6(5) . . . . ?
C12 C7 C8 C9 -0.9(8) . . . . ?
C13 Si1 C12 C7 154.6(4) . . . . ?
C13 Si1 C12 C11 -21.2(5) . . . . ?
C13 Si1 C19 C20 72.0(5) . . . . ?
C13 Si1 C19 C24 -108.4(5) . . . . ?
C13 C14 C15 C16 -1.4(8) . . . . ?
C14 C13 C18 C17 0.1(8) . . . . ?
C14 C15 C16 C17 -0.9(9) . . . . ?
C15 C16 C17 C18 2.8(9) . . . . ?
C16 C17 C18 C13 -2.4(9) . . . . ?
C18 C13 C14 C15 1.8(8) . . . . ?
C19 Si1 C12 C7 -88.0(4) . . . . ?
C19 Si1 C12 C11 96.3(4) . . . . ?
C19 Si1 C13 C14 143.6(4) . . . . ?
C19 Si1 C13 C18 -31.5(5) . . . . ?
C19 C20 C21 C22 -0.4(11) . . . . ?
C20 C19 C24 C23 -0.7(10) . . . . ?
C20 C21 C22 C23 -0.2(13) . . . . ?
C21 C22 C23 C24 0.3(15) . . . . ?
C22 C23 C24 C19 0.1(14) . . . . ?
C24 C19 C20 C21 0.8(9) . . . . ?
C25 C3 C4 C5 -178.7(4) . . . . ?
C25 C26 C27 C28 2.0(8) . . . . ?
C26 C25 C30 Si2 -172.1(4) . . . . ?
C26 C25 C30 C29 3.8(7) . . . . ?
C26 C27 C28 C29 1.9(9) . . . . ?
C27 C28 C29 C30 -2.9(9) . . . . ?
C28 C29 C30 Si2 176.1(5) . . . . ?
C28 C29 C30 C25 0.1(8) . . . . ?
C30 Si2 O2 Tb1 -140.6(9) . . . . ?
C30 Si2 C31 C32 -100.4(4) . . . . ?
C30 Si2 C31 C36 81.4(5) . . . . ?
C30 Si2 C37 C38 -38.0(6) . . . . ?
C30 Si2 C37 C42 140.5(4) . . . . ?
C30 C25 C26 C27 -4.9(7) . . . . ?
C31 Si2 O2 Tb1 100.3(9) . . . . ?
C31 Si2 C30 C25 151.8(4) . . . . ?
C31 Si2 C30 C29 -24.0(5) . . . . ?
C31 Si2 C37 C38 80.4(5) . . . . ?
C31 Si2 C37 C42 -101.2(5) . . . . ?
C31 C32 C33 C34 -2.3(8) . . . . ?
C32 C31 C36 C35 0.5(7) . . . . ?
C32 C33 C34 C35 2.5(9) . . . . ?
C33 C34 C35 C36 -1.3(9) . . . . ?
C34 C35 C36 C31 -0.3(8) . . . . ?
C36 C31 C32 C33 0.8(7) . . . . ?
C37 Si2 O2 Tb1 -17.0(10) . . . . ?
C37 Si2 C30 C25 -91.0(4) . . . . ?
C37 Si2 C30 C29 93.3(5) . . . . ?
C37 Si2 C31 C32 141.0(4) . . . . ?
C37 Si2 C31 C36 -37.2(5) . . . . ?
C37 C38 C39 C40 0.7(11) . . . . ?
C38 C37 C42 C41 -1.5(9) . . . . ?
C38 C39 C40 C41 -2.0(12) . . . . ?
C39 C40 C41 C42 1.5(12) . . . . ?
C40 C41 C42 C37 0.3(11) . . . . ?
C42 C37 C38 C39 1.0(9) . . . . ?
C43 C5 C6 C1 -177.5(4) . . . . ?
C43 C44 C45 C46 -1.3(8) . . . . ?
C44 C43 C48 Si3 -171.7(4) . . . . ?
C44 C43 C48 C47 2.0(7) . . . . ?
C44 C45 C46 C47 3.0(9) . . . . ?
C45 C46 C47 C48 -2.2(9) . . . . ?
C46 C47 C48 Si3 173.7(4) . . . . ?
C46 C47 C48 C43 -0.4(8) . . . . ?
C48 Si3 O3 Tb1 -135.1(11) . . . . ?
C48 Si3 C49 C50 -91.9(8) . . . . ?
C48 Si3 C49 C54 93.6(8) . . . . ?
C48 Si3 C55 C56 139.7(12) . . . . ?
C48 Si3 C55 C60 -39(2) . . . . ?
C48 Si3 C61 C62 -90.7(11) . . . . ?
C48 Si3 C61 C66 94.1(13) . . . . ?
C48 Si3 C67 C68 133.3(7) . . . . ?
C48 Si3 C67 C72 -45.1(14) . . . . ?
C48 C43 C44 C45 -1.3(7) . . . . ?
C49 Si3 O3 Tb1 102.5(13) . . . . ?
C49 Si3 C48 C43 159.8(6) . . . . ?
C49 Si3 C48 C47 -13.8(7) . . . . ?
C49 Si3 C55 C56 -102.2(14) . . . . ?
C49 Si3 C55 C60 79(2) . . . . ?
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 O3 Tb1 -13.8(15) . . . . ?
C55 Si3 C48 C43 -84.5(10) . . . . ?
C55 Si3 C48 C47 101.9(10) . . . . ?
C55 Si3 C49 C50 150.0(10) . . . . ?
C55 Si3 C49 C54 -24.5(12) . . . . ?
C55 C56 C57 C58 0(2) . . . . ?
C56 C55 C60 C59 3(2) . . . . ?
C56 C57 C58 C59 0(2) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C58 C59 C60 C55 -3(2) . . . . ?
C60 C55 C56 C57 -1(2) . . . . ?
C61 Si3 O3 Tb1 109.2(13) . . . . ?
C61 Si3 C48 C43 148.8(7) . . . . ?
C61 Si3 C48 C47 -24.8(7) . . . . ?
C61 Si3 C67 C68 -107.1(10) . . . . ?
C61 Si3 C67 C72 74.5(14) . . . . ?
C61 C62 C63 C64 1.8(18) . . . . ?
C62 C61 C66 C65 -2.1(19) . . . . ?
C62 C63 C64 C65 -2(2) . . . . ?
C63 C64 C65 C66 0(2) . . . . ?
C64 C65 C66 C61 2(2) . . . . ?
C66 C61 C62 C63 0.0(16) . . . . ?
C67 Si3 O3 Tb1 -9.6(15) . . . . ?
C67 Si3 C48 C43 -90.6(8) . . . . ?
C67 Si3 C48 C47 95.8(8) . . . . ?
C67 Si3 C61 C62 148.6(12) . . . . ?
C67 Si3 C61 C66 -26.6(16) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.705
_oxdiff_exptl_absorpt_empirical_full_min 0.602
####################################################################### 
# 
# 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_ah567
_database_code_depnum_ccdc_archive 'CCDC 2296833'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H69 Ce O6 Si3, 2(C7 H8)'
_chemical_formula_sum            'C86 H85 Ce O6 Si3'
_chemical_formula_weight         1438.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C86 H85 O6 Si3 Ce1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   11.2033(3)
_cell_length_b                   14.3534(3)
_cell_length_c                   24.5094(5)
_cell_angle_alpha                106.2354(18)
_cell_angle_beta                 99.3584(18)
_cell_angle_gamma                93.8891(17)
_cell_volume                     3706.92(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22710
_cell_measurement_temperature    200.00(11)
_cell_measurement_theta_max      76.5490
_cell_measurement_theta_min      3.1820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.623
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1498
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 -1 0.0362
0 2 1 0.0526
0 -3 16 0.0383
0 3 -16 0.0496
5 2 -13 0.0869
3 -4 13 0.0739
2 3 -16 0.0429
-2 -3 16 0.0708
-2 4 -14 0.0674
-5 3 -10 0.1101
-1 0 1 0.1508
1 0 -1 0.1180
-1 -2 16 0.0469
1 -3 15 0.0350
0 -1 2 0.0508
2 0 1 0.1229

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.089
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0023 -2.0001 -1.0054 -0.0086 -0.0225 -0.2520
-0.0023 2.0001 1.0054 0.0086 0.0225 0.2520
-0.2256 -2.7826 15.7700 -0.0779 0.9836 0.1624
0.2395 3.1298 -15.7575 0.0784 -0.9893 -0.1231
5.0557 2.1052 -13.0355 -0.6081 -0.7933 -0.0278
3.4010 -3.5548 12.5842 -0.5651 0.8215 0.0758
2.4629 2.7276 -15.6322 -0.2317 -0.9671 -0.1055
-2.4751 -2.9168 15.6081 0.2321 0.9691 0.0834
-1.9930 3.7912 -14.2844 0.3824 -0.9218 -0.0640
-4.6603 3.3242 -10.3036 0.7242 -0.6865 -0.0656
-1.0000 -0.0011 0.9983 0.1322 0.0558 0.0038
1.0000 0.0011 -0.9983 -0.1322 -0.0558 -0.0038
-0.9455 -2.1348 15.8757 0.0252 0.9755 0.2184
0.5311 -2.5736 15.4624 -0.1790 0.9641 0.1961
-0.0012 -1.0005 1.9989 -0.0182 0.1368 -0.0505
1.9972 0.0016 1.0053 -0.2810 0.0661 0.0831

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.152
_diffrn_reflns_theta_min         3.230
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  30.00   1.00    2.50    --  -43.01  86.00 -25.00   65
  2  ω     13.00  64.00   1.00    2.50    --   43.01 -86.00-143.00   51
  3  ω    107.00 147.00   1.00   10.00    --  112.00 -86.00-143.00   40
  4  ω    135.00 176.00   1.00   10.00    --  112.00  86.00 -25.00   41
  5  ω   -115.00 -15.00   1.00    2.50    --  -43.01 -57.00  60.00  100
  6  ω     24.00 104.00   1.00    2.50    --   43.01  37.00-150.00   80
  7  ω     58.00 111.00   1.00    2.50    --   43.01  37.00 120.00   53
  8  ω     60.00  87.00   1.00    2.50    --   43.01-125.00  30.00   27
  9  ω    -19.00  67.00   1.00    2.50    --   43.01 -77.00 -60.00   86
 10  ω     47.00  95.00   1.00    2.50    --   43.01-125.00 150.00   48
 11  ω     40.00 109.00   1.00   10.00    --  112.00-111.00-150.00   69
 12  ω    135.00 177.00   1.00   10.00    --  112.00  77.00  30.00   42
 13  ω     86.00 177.00   1.00   10.00    --  112.00  61.00 -60.00   91
 14  ω     43.00 109.00   1.00   10.00    --  112.00-111.00 120.00   66
 15  ω    120.00 146.00   1.00   10.00    --  112.00  77.00  90.00   26
 16  ω    104.00 176.00   1.00   10.00    --  112.00  77.00   0.00   72
 17  ω    104.00 171.00   1.00   10.00    --  112.00 111.00-120.00   67
 18  ω     53.00  79.00   1.00   10.00    --  112.00-111.00 -60.00   26
 19  ω    109.00 138.00   1.00   10.00    --  112.00  77.00 150.00   29
 20  ω    105.00 131.00   1.00   10.00    --  112.00  77.00  30.00   26
 21  ω     73.00 109.00   1.00   10.00    --  112.00-111.00  60.00   36
 22  ω     76.00 109.00   1.00   10.00    --  112.00-111.00 150.00   33
 23  ω     32.00  80.00   1.00   10.00    --  112.00 -94.00 -60.00   48
 24  ω     47.00 109.00   1.00   10.00    --  112.00-111.00 -90.00   62
 25  ω     61.00  96.00   1.00   10.00    --  112.00  15.00 150.00   35
 26  ω    149.00 176.00   1.00   10.00    --  112.00  15.00 150.00   27
 27  ω     40.00 138.00   1.00   10.00    --  112.00 -45.00 -60.00   98
 28  ω    141.00 174.00   1.00   10.00    --  112.00  30.00  30.00   33
 29  ω     29.00  62.00   1.00   10.00    --  112.00 -94.00 150.00   33
 30  ω     84.00 123.00   1.00   10.00    --  112.00 178.00  60.00   39
 31  ω     69.00 109.00   1.00   10.00    --  112.00-111.00  30.00   40
 32  ω     76.00 102.00   1.00   10.00    --  112.00 -94.00  60.00   26
 33  ω     45.00  70.00   1.00   10.00    --  112.00 -94.00-150.00   25
 34  ω     93.00 119.00   1.00   10.00    --  112.00  30.00  30.00   26
 35  ω     42.00  95.00   1.00   10.00    --  112.00-111.00-180.00   53
 36  ω    149.00 174.00   1.00   10.00    --  112.00 111.00-180.00   25
 37  ω     84.00 109.00   1.00   10.00    --  112.00-111.00 -30.00   25
 38  ω    118.00 143.00   1.00   10.00    --  112.00  77.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1378462000
_diffrn_orient_matrix_UB_12      0.0069899000
_diffrn_orient_matrix_UB_13      -0.0056797000
_diffrn_orient_matrix_UB_21      0.0033155000
_diffrn_orient_matrix_UB_22      -0.0185092000
_diffrn_orient_matrix_UB_23      0.0591563000
_diffrn_orient_matrix_UB_31      0.0262980000
_diffrn_orient_matrix_UB_32      0.1108450000
_diffrn_orient_matrix_UB_33      0.0302309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13941
_reflns_number_total             15358
_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       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         15358
_refine_ls_number_restraints     454
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.013
_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)+(0.0485P)²+1.5788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0947
_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
 C97-C92
 2.5 with sigma of 0.02
 C97-C91 = C84-C90
 1.5 with sigma of 0.02
 C97-C96
 2.5 with sigma of 0.02
 O6-C69 \\sim O6-C73 \\sim O6-C72 \\sim O6-C76
 with sigma of 0.02
 C73-C74 \\sim C69-C70 \\sim C70-C71 \\sim C75-C74 \\sim C75-C76 \\sim C72-C71
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O6 \\sim C73 \\sim C69 \\sim C70 \\sim C74 \\sim C75 \\sim C71 \\sim C72 \\sim
C76: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C84 \\sim C89 \\sim C85 \\sim C90 \\sim C88 \\sim C86 \\sim C87 \\sim C91 \\sim
C96 \\sim C92 \\sim C97 \\sim C95 \\sim C93 \\sim C94: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
O4 \\sim C64 \\sim C63 \\sim C62 \\sim C61: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 C77, C82, C78, C83, C81, C79, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C91)=Sof(C96)=Sof(H96)=Sof(C95)=Sof(H95)=Sof(C94)=Sof(H94)=Sof(C93)=
 Sof(H93)=Sof(C92)=Sof(H92)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=1-FVAR(1)
 Sof(C84)=Sof(C89)=Sof(H89)=Sof(C88)=Sof(H88)=Sof(C87)=Sof(H87)=Sof(C86)=
 Sof(H86)=Sof(C85)=Sof(H85)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(1)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=
 Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=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)
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), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B)
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), C82(H82),
  C81(H81), C80(H80), C79(H79), C78(H78), C89(H89), C88(H88), C87(H87),
 C86(H86), C85(H85), C96(H96), C95(H95), C94(H94), C93(H93), C92(H92)
6.c Fitted hexagon refined as free rotating group:
 C77(C82,C81,C80,C79,C78), C84(C89,C88,C87,C86,C85), C91(C96,C95,C94,C93,C92)
6.d Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C90(H90A,H90B,H90C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.40851(2) 0.46142(2) 0.24144(2) 0.02857(5) Uani 1 1 d . . . . .
Si1 Si 0.26937(7) 0.37538(5) 0.08025(3) 0.03218(14) Uani 1 1 d . . . . .
Si2 Si 0.23397(7) 0.66045(5) 0.31948(3) 0.03207(14) Uani 1 1 d . . . . .
Si3 Si 0.30177(7) 0.25140(5) 0.29542(3) 0.03181(14) Uani 1 1 d . . . . .
O1 O 0.32672(18) 0.40977(15) 0.14783(8) 0.0374(4) Uani 1 1 d . . . . .
O2 O 0.31273(19) 0.57942(14) 0.28878(9) 0.0394(4) Uani 1 1 d . . . . .
O3 O 0.34398(18) 0.34000(14) 0.27299(9) 0.0380(4) Uani 1 1 d . . . . .
O4 O 0.5914(2) 0.36989(16) 0.21185(11) 0.0489(5) Uani 1 1 d . U . . .
O5 O 0.5428(2) 0.59812(16) 0.21883(11) 0.0529(6) Uani 1 1 d . . . . .
O6 O 0.5811(2) 0.52039(19) 0.33417(10) 0.0552(6) Uani 1 1 d D U . . .
C1 C 0.0611(2) 0.32971(18) 0.15529(11) 0.0304(5) Uani 1 1 d . . . . .
C2 C 0.0526(2) 0.42945(18) 0.16313(11) 0.0310(5) Uani 1 1 d . . . . .
H2 H 0.053241 0.454736 0.131248 0.037 Uiso 1 1 calc R U . . .
C3 C 0.0432(2) 0.49218(18) 0.21655(11) 0.0310(5) Uani 1 1 d . . . . .
C4 C 0.0437(2) 0.45406(19) 0.26334(11) 0.0324(5) Uani 1 1 d . . . . .
H4 H 0.033833 0.495427 0.299670 0.039 Uiso 1 1 calc R U . . .
C5 C 0.0583(2) 0.35617(19) 0.25727(11) 0.0317(5) Uani 1 1 d . . . . .
C6 C 0.0648(2) 0.29406(18) 0.20288(11) 0.0314(5) Uani 1 1 d . . . . .
H6 H 0.071897 0.226830 0.198273 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0559(3) 0.26138(18) 0.09641(11) 0.0322(5) Uani 1 1 d . . . . .
C8 C -0.0353(3) 0.1820(2) 0.07751(13) 0.0402(6) Uani 1 1 d . . . . .
H8 H -0.086701 0.171736 0.103027 0.048 Uiso 1 1 calc R U . . .
C9 C -0.0518(3) 0.1183(2) 0.02229(14) 0.0473(7) Uani 1 1 d . . . . .
H9 H -0.114547 0.064762 0.009954 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0229(3) 0.1324(2) -0.01491(13) 0.0479(7) Uani 1 1 d . . . . .
H10 H 0.010895 0.089476 -0.053177 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1156(3) 0.2096(2) 0.00377(12) 0.0412(6) Uani 1 1 d . . . . .
H11 H 0.167529 0.217894 -0.021992 0.049 Uiso 1 1 calc R U . . .
C12 C 0.1353(3) 0.27606(19) 0.05969(11) 0.0341(5) Uani 1 1 d . . . . .
C13 C 0.3876(3) 0.3195(2) 0.03838(12) 0.0405(6) Uani 1 1 d . . . . .
C14 C 0.4192(3) 0.2285(3) 0.04031(16) 0.0520(8) Uani 1 1 d . . . . .
H14 H 0.374751 0.192219 0.059054 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5147(4) 0.1891(3) 0.0154(2) 0.0703(11) Uani 1 1 d . . . . .
H15 H 0.535022 0.126795 0.017274 0.084 Uiso 1 1 calc R U . . .
C16 C 0.5797(4) 0.2411(3) -0.0121(2) 0.0738(12) Uani 1 1 d . . . . .
H16 H 0.645237 0.214679 -0.029010 0.089 Uiso 1 1 calc R U . . .
C17 C 0.5494(4) 0.3309(3) -0.01500(18) 0.0644(10) Uani 1 1 d . . . . .
H17 H 0.593849 0.366491 -0.034073 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4542(3) 0.3699(3) 0.00981(15) 0.0515(8) Uani 1 1 d . . . . .
H18 H 0.433861 0.432014 0.007332 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2189(3) 0.4829(2) 0.05670(13) 0.0386(6) Uani 1 1 d . . . . .
C20 C 0.1810(3) 0.4787(3) -0.00105(15) 0.0521(8) Uani 1 1 d . . . . .
H20 H 0.183499 0.420038 -0.030566 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1396(4) 0.5589(3) -0.01624(19) 0.0669(11) Uani 1 1 d . . . . .
H21 H 0.115623 0.554389 -0.055987 0.080 Uiso 1 1 calc R U . . .
C22 C 0.1327(4) 0.6438(3) 0.0249(2) 0.0653(11) Uani 1 1 d . . . . .
H22 H 0.103697 0.697884 0.013975 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1681(4) 0.6501(3) 0.0821(2) 0.0606(10) Uani 1 1 d . . . . .
H23 H 0.162860 0.708712 0.111057 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2119(3) 0.5707(2) 0.09800(15) 0.0477(7) Uani 1 1 d . . . . .
H24 H 0.237508 0.576738 0.137863 0.057 Uiso 1 1 calc R U . . .
C25 C 0.0265(3) 0.59720(19) 0.22242(12) 0.0339(5) Uani 1 1 d . . . . .
C26 C -0.0644(3) 0.6159(2) 0.18196(14) 0.0454(7) Uani 1 1 d . . . . .
H26 H -0.111025 0.562736 0.151992 0.055 Uiso 1 1 calc R U . . .
C27 C -0.0881(4) 0.7104(3) 0.18461(16) 0.0536(8) Uani 1 1 d . . . . .
H27 H -0.149443 0.721840 0.156381 0.064 Uiso 1 1 calc R U . . .
C28 C -0.0219(4) 0.7877(2) 0.22860(17) 0.0538(8) Uani 1 1 d . . . . .
H28 H -0.038703 0.852616 0.231251 0.065 Uiso 1 1 calc R U . . .
C29 C 0.0692(3) 0.7705(2) 0.26891(14) 0.0446(7) Uani 1 1 d . . . . .
H29 H 0.113869 0.824578 0.298934 0.054 Uiso 1 1 calc R U . . .
C30 C 0.0979(3) 0.67554(19) 0.26692(12) 0.0344(5) Uani 1 1 d . . . . .
C31 C 0.3347(3) 0.7808(2) 0.35261(13) 0.0387(6) Uani 1 1 d . . . . .
C32 C 0.3689(3) 0.8411(2) 0.32078(16) 0.0501(7) Uani 1 1 d . . . . .
H32 H 0.333426 0.825491 0.280906 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4537(4) 0.9236(3) 0.3459(2) 0.0618(10) Uani 1 1 d . . . . .
H33 H 0.473759 0.964490 0.323366 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5089(4) 0.9464(3) 0.4033(2) 0.0641(10) Uani 1 1 d . . . . .
H34 H 0.567747 1.002177 0.420421 0.077 Uiso 1 1 calc R U . . .
C35 C 0.4776(4) 0.8870(3) 0.43568(18) 0.0615(9) Uani 1 1 d . . . . .
H35 H 0.515207 0.901929 0.475247 0.074 Uiso 1 1 calc R U . . .
C36 C 0.3919(3) 0.8059(2) 0.41084(14) 0.0475(7) Uani 1 1 d . . . . .
H36 H 0.371290 0.766179 0.433871 0.057 Uiso 1 1 calc R U . . .
C37 C 0.1768(3) 0.6314(2) 0.38178(12) 0.0372(6) Uani 1 1 d . . . . .
C38 C 0.0976(3) 0.6900(2) 0.41025(14) 0.0477(7) Uani 1 1 d . . . . .
H38 H 0.074825 0.745024 0.398491 0.057 Uiso 1 1 calc R U . . .
C39 C 0.0519(4) 0.6691(3) 0.45538(16) 0.0563(8) Uani 1 1 d . . . . .
H39 H -0.001688 0.709808 0.474281 0.068 Uiso 1 1 calc R U . . .
C40 C 0.0841(4) 0.5892(3) 0.47287(15) 0.0582(9) Uani 1 1 d . . . . .
H40 H 0.053405 0.575358 0.504032 0.070 Uiso 1 1 calc R U . . .
C41 C 0.1605(4) 0.5300(3) 0.44522(15) 0.0544(9) Uani 1 1 d . . . . .
H41 H 0.181702 0.474403 0.456781 0.065 Uiso 1 1 calc R U . . .
C42 C 0.2070(3) 0.5513(2) 0.40022(13) 0.0435(6) Uani 1 1 d . . . . .
H42 H 0.260591 0.510156 0.381655 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0598(3) 0.31567(18) 0.30718(11) 0.0330(5) Uani 1 1 d . . . . .
C44 C -0.0396(3) 0.3257(2) 0.33524(13) 0.0400(6) Uani 1 1 d . . . . .
H44 H -0.102450 0.361240 0.323588 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0489(3) 0.2850(2) 0.37968(14) 0.0481(7) Uani 1 1 d . . . . .
H45 H -0.117697 0.292176 0.397963 0.058 Uiso 1 1 calc R U . . .
C46 C 0.0424(3) 0.2343(3) 0.39704(14) 0.0492(7) Uani 1 1 d . . . . .
H46 H 0.036384 0.205270 0.427036 0.059 Uiso 1 1 calc R U . . .
C47 C 0.1435(3) 0.2257(2) 0.37054(14) 0.0441(7) Uani 1 1 d . . . . .
H47 H 0.206463 0.191385 0.383414 0.053 Uiso 1 1 calc R U . . .
C48 C 0.1557(3) 0.26600(19) 0.32544(12) 0.0347(5) Uani 1 1 d . . . . .
C49 C 0.4252(3) 0.2436(2) 0.35612(12) 0.0367(6) Uani 1 1 d . . . . .
C50 C 0.4387(4) 0.3062(3) 0.41229(14) 0.0538(8) Uani 1 1 d . . . . .
H50 H 0.378087 0.347955 0.421563 0.065 Uiso 1 1 calc R U . . .
C51 C 0.5378(4) 0.3092(3) 0.45488(15) 0.0638(10) Uani 1 1 d . . . . .
H51 H 0.544335 0.352655 0.492704 0.077 Uiso 1 1 calc R U . . .
C52 C 0.6267(3) 0.2494(3) 0.44256(17) 0.0586(9) Uani 1 1 d . . . . .
H52 H 0.694470 0.251041 0.471857 0.070 Uiso 1 1 calc R U . . .
C53 C 0.6171(3) 0.1870(3) 0.38754(17) 0.0535(8) Uani 1 1 d . . . . .
H53 H 0.678481 0.145725 0.378647 0.064 Uiso 1 1 calc R U . . .
C54 C 0.5170(3) 0.1846(2) 0.34493(14) 0.0444(6) Uani 1 1 d . . . . .
H54 H 0.511430 0.141381 0.307111 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2796(3) 0.1326(2) 0.23515(12) 0.0367(6) Uani 1 1 d . . . . .
C56 C 0.2584(3) 0.0411(2) 0.24434(14) 0.0455(7) Uani 1 1 d . . . . .
H56 H 0.259622 0.037775 0.282596 0.055 Uiso 1 1 calc R U . . .
C57 C 0.2357(4) -0.0445(2) 0.19867(17) 0.0561(8) Uani 1 1 d . . . . .
H57 H 0.220524 -0.105598 0.205725 0.067 Uiso 1 1 calc R U . . .
C58 C 0.2352(4) -0.0408(3) 0.14270(17) 0.0596(9) Uani 1 1 d . . . . .
H58 H 0.220752 -0.099473 0.111436 0.071 Uiso 1 1 calc R U . . .
C59 C 0.2556(4) 0.0482(3) 0.13250(15) 0.0569(8) Uani 1 1 d . . . . .
H59 H 0.254277 0.051031 0.094148 0.068 Uiso 1 1 calc R U . . .
C60 C 0.2781(3) 0.1336(2) 0.17845(14) 0.0438(6) Uani 1 1 d . . . . .
H60 H 0.292925 0.194433 0.170953 0.053 Uiso 1 1 calc R U . . .
C61 C 0.6026(5) 0.2694(3) 0.2076(3) 0.0785(14) Uani 1 1 d . U . . .
H61A H 0.523683 0.228838 0.188937 0.094 Uiso 1 1 calc R U . . .
H61B H 0.626783 0.261769 0.246658 0.094 Uiso 1 1 calc R U . . .
C62 C 0.6939(6) 0.2387(4) 0.1736(3) 0.0995(19) Uani 1 1 d . U . . .
H62A H 0.659022 0.181664 0.139821 0.119 Uiso 1 1 calc R U . . .
H62B H 0.762928 0.219578 0.197123 0.119 Uiso 1 1 calc R U . . .
C63 C 0.7358(4) 0.3199(3) 0.1541(2) 0.0732(12) Uani 1 1 d . U . . .
H63A H 0.822777 0.342837 0.171287 0.088 Uiso 1 1 calc R U . . .
H63B H 0.726490 0.299663 0.111407 0.088 Uiso 1 1 calc R U . . .
C64 C 0.6611(5) 0.3963(3) 0.1730(2) 0.0735(12) Uani 1 1 d . U . . .
H64A H 0.713195 0.458979 0.192958 0.088 Uiso 1 1 calc R U . . .
H64B H 0.605709 0.404351 0.139244 0.088 Uiso 1 1 calc R U . . .
C65 C 0.5416(4) 0.6151(3) 0.16364(19) 0.0680(11) Uani 1 1 d . . . . .
H65A H 0.469715 0.577401 0.134982 0.082 Uiso 1 1 calc R U . . .
H65B H 0.616333 0.596213 0.148837 0.082 Uiso 1 1 calc R U . . .
C66 C 0.5361(6) 0.7217(4) 0.1750(3) 0.0982(19) Uani 1 1 d . . . . .
H66A H 0.451366 0.737435 0.174556 0.118 Uiso 1 1 calc R U . . .
H66B H 0.569986 0.746143 0.145993 0.118 Uiso 1 1 calc R U . . .
C67 C 0.6135(5) 0.7646(3) 0.2344(2) 0.0810(14) Uani 1 1 d . . . . .
H67A H 0.581120 0.823109 0.256429 0.097 Uiso 1 1 calc R U . . .
H67B H 0.698695 0.783084 0.231845 0.097 Uiso 1 1 calc R U . . .
C68 C 0.6060(5) 0.6836(3) 0.2626(2) 0.0710(12) Uani 1 1 d . . . . .
H68A H 0.688754 0.671232 0.277993 0.085 Uiso 1 1 calc R U . . .
H68B H 0.561258 0.701999 0.294958 0.085 Uiso 1 1 calc R U . . .
C69 C 0.5501(12) 0.5558(10) 0.3910(5) 0.059(3) Uani 0.483(13) 1 d D U P A 1
H69A H 0.496371 0.505515 0.398984 0.071 Uiso 0.483(13) 1 calc R U P A 1
H69B H 0.509504 0.615799 0.394749 0.071 Uiso 0.483(13) 1 calc R U P A 1
C70 C 0.6762(12) 0.5771(12) 0.4318(7) 0.080(4) Uani 0.483(13) 1 d D U P A 1
H70A H 0.670248 0.577961 0.471763 0.096 Uiso 0.483(13) 1 calc R U P A 1
H70B H 0.722923 0.638380 0.432112 0.096 Uiso 0.483(13) 1 calc R U P A 1
C71 C 0.7279(13) 0.4843(8) 0.3986(6) 0.064(3) Uani 0.483(13) 1 d D U P A 1
H71A H 0.814214 0.482256 0.414892 0.076 Uiso 0.483(13) 1 calc R U P A 1
H71B H 0.678145 0.422925 0.395961 0.076 Uiso 0.483(13) 1 calc R U P A 1
C72 C 0.7120(8) 0.5088(10) 0.3412(4) 0.066(3) Uani 0.483(13) 1 d D U P A 1
H72A H 0.762738 0.569888 0.344280 0.079 Uiso 0.483(13) 1 calc R U P A 1
H72B H 0.729737 0.454791 0.309447 0.079 Uiso 0.483(13) 1 calc R U P A 1
C73 C 0.5667(13) 0.5895(9) 0.3880(4) 0.062(3) Uani 0.517(13) 1 d D U P A 2
H73A H 0.480287 0.586683 0.392250 0.074 Uiso 0.517(13) 1 calc R U P A 2
H73B H 0.596557 0.657020 0.389876 0.074 Uiso 0.517(13) 1 calc R U P A 2
C74 C 0.6449(11) 0.5556(10) 0.4348(6) 0.064(3) Uani 0.517(13) 1 d D U P A 2
H74A H 0.675876 0.610698 0.470232 0.077 Uiso 0.517(13) 1 calc R U P A 2
H74B H 0.598633 0.503651 0.444986 0.077 Uiso 0.517(13) 1 calc R U P A 2
C75 C 0.7485(12) 0.5166(12) 0.4049(5) 0.080(4) Uani 0.517(13) 1 d D U P A 2
H75A H 0.804579 0.569619 0.400916 0.095 Uiso 0.517(13) 1 calc R U P A 2
H75B H 0.795113 0.475315 0.424700 0.095 Uiso 0.517(13) 1 calc R U P A 2
C76 C 0.6712(9) 0.4571(7) 0.3472(4) 0.063(2) Uani 0.517(13) 1 d D U P A 2
H76A H 0.721385 0.441029 0.316904 0.075 Uiso 0.517(13) 1 calc R U P A 2
H76B H 0.631098 0.395655 0.350302 0.075 Uiso 0.517(13) 1 calc R U P A 2
C77 C 0.8167(3) 0.9605(3) 0.49851(16) 0.0935(13) Uani 1 1 d G . . . .
C82 C 0.8043(4) 0.8624(2) 0.4669(2) 0.1053(16) Uani 1 1 d G . . . .
H82 H 0.785810 0.813367 0.484403 0.126 Uiso 1 1 calc R U . . .
C81 C 0.8191(4) 0.8361(3) 0.4095(2) 0.126(2) Uani 1 1 d G . . . .
H81 H 0.810659 0.769020 0.387879 0.151 Uiso 1 1 calc R U . . .
C80 C 0.8462(4) 0.9079(4) 0.38383(17) 0.133(2) Uani 1 1 d G . . . .
H80 H 0.856318 0.889846 0.344648 0.159 Uiso 1 1 calc R U . . .
C79 C 0.8586(4) 1.0060(3) 0.4155(2) 0.1259(19) Uani 1 1 d G . . . .
H79 H 0.877129 1.055021 0.397939 0.151 Uiso 1 1 calc R U . . .
C78 C 0.8438(4) 1.03231(19) 0.4728(2) 0.1037(15) Uani 1 1 d G . . . .
H78 H 0.852282 1.099370 0.494463 0.124 Uiso 1 1 calc R U . . .
C83 C 0.8026(7) 0.9878(6) 0.5597(4) 0.131(2) Uani 1 1 d . . . . .
H83A H 0.727688 0.952015 0.562956 0.196 Uiso 1 1 calc R U . . .
H83B H 0.797946 1.058203 0.573445 0.196 Uiso 1 1 calc R U . . .
H83C H 0.872676 0.971187 0.583168 0.196 Uiso 1 1 calc R U . . .
C84 C 0.8091(4) 0.0208(4) 0.2141(3) 0.0698(18) Uani 0.600(7) 1 d DG U P B 1
C89 C 0.8084(5) -0.0194(5) 0.1554(3) 0.089(3) Uani 0.600(7) 1 d G U P B 1
H89 H 0.883165 -0.026050 0.141957 0.107 Uiso 0.600(7) 1 calc R U P B 1
C88 C 0.6984(7) -0.0498(6) 0.1165(2) 0.124(4) Uani 0.600(7) 1 d G U P B 1
H88 H 0.697967 -0.077201 0.076393 0.149 Uiso 0.600(7) 1 calc R U P B 1
C87 C 0.5891(5) -0.0400(5) 0.1362(3) 0.092(3) Uani 0.600(7) 1 d G U P B 1
H87 H 0.513874 -0.060773 0.109586 0.110 Uiso 0.600(7) 1 calc R U P B 1
C86 C 0.5897(4) 0.0001(5) 0.1949(3) 0.087(3) Uani 0.600(7) 1 d G U P B 1
H86 H 0.514978 0.006807 0.208343 0.105 Uiso 0.600(7) 1 calc R U P B 1
C85 C 0.6997(5) 0.0305(4) 0.2338(2) 0.067(2) Uani 0.600(7) 1 d G U P B 1
H85 H 0.700175 0.057959 0.273908 0.080 Uiso 0.600(7) 1 calc R U P B 1
C90 C 0.9282(8) 0.0540(6) 0.2514(5) 0.094(3) Uani 0.600(7) 1 d D U P B 1
H90A H 0.991362 0.026714 0.230417 0.140 Uiso 0.600(7) 1 calc R U P B 1
H90B H 0.931233 0.032025 0.285975 0.140 Uiso 0.600(7) 1 calc R U P B 1
H90C H 0.942382 0.125495 0.262875 0.140 Uiso 0.600(7) 1 calc R U P B 1
C91 C 0.6734(7) -0.0082(6) 0.1923(5) 0.077(3) Uani 0.400(7) 1 d DG U P B 2
C96 C 0.7574(10) 0.0420(7) 0.2420(4) 0.085(3) Uani 0.400(7) 1 d DG U P B 2
H96 H 0.731333 0.064834 0.277886 0.102 Uiso 0.400(7) 1 calc R U P B 2
C95 C 0.8796(9) 0.0588(7) 0.2391(4) 0.100(5) Uani 0.400(7) 1 d G U P B 2
H95 H 0.937002 0.093068 0.273082 0.120 Uiso 0.400(7) 1 calc R U P B 2
C94 C 0.9178(7) 0.0253(7) 0.1866(5) 0.085(3) Uani 0.400(7) 1 d G U P B 2
H94 H 1.001257 0.036788 0.184652 0.102 Uiso 0.400(7) 1 calc R U P B 2
C93 C 0.8338(10) -0.0249(8) 0.1369(4) 0.106(4) Uani 0.400(7) 1 d G U P B 2
H93 H 0.859844 -0.047725 0.101024 0.127 Uiso 0.400(7) 1 calc R U P B 2
C92 C 0.7116(9) -0.0416(8) 0.1398(4) 0.094(3) Uani 0.400(7) 1 d DG U P B 2
H92 H 0.654173 -0.075959 0.105826 0.113 Uiso 0.400(7) 1 calc R U P B 2
C97 C 0.5413(12) -0.0270(16) 0.1911(10) 0.147(8) Uani 0.400(7) 1 d D U P B 2
H97A H 0.528819 -0.059324 0.220381 0.221 Uiso 0.400(7) 1 calc R U P B 2
H97B H 0.501170 -0.069259 0.152720 0.221 Uiso 0.400(7) 1 calc R U P B 2
H97C H 0.506410 0.035092 0.199322 0.221 Uiso 0.400(7) 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
Ce1 O1 2.2194(18) . ?
Ce1 O2 2.2178(19) . ?
Ce1 O3 2.2186(18) . ?
Ce1 O4 2.601(2) . ?
Ce1 O5 2.626(2) . ?
Ce1 O6 2.626(2) . ?
Si1 O1 1.5981(19) . ?
Si1 C12 1.899(3) . ?
Si1 C13 1.891(3) . ?
Si1 C19 1.883(3) . ?
Si2 O2 1.601(2) . ?
Si2 C30 1.895(3) . ?
Si2 C31 1.889(3) . ?
Si2 C37 1.885(3) . ?
Si3 O3 1.5928(19) . ?
Si3 C48 1.901(3) . ?
Si3 C49 1.893(3) . ?
Si3 C55 1.888(3) . ?
O4 C61 1.433(4) . ?
O4 C64 1.436(5) . ?
O5 C65 1.439(5) . ?
O5 C68 1.434(5) . ?
O6 C69 1.450(10) . ?
O6 C72 1.474(8) . ?
O6 C73 1.452(10) . ?
O6 C76 1.458(7) . ?
C1 C2 1.402(4) . ?
C1 C6 1.395(4) . ?
C1 C7 1.490(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(4) . ?
C3 C4 1.401(4) . ?
C3 C25 1.501(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C5 C6 1.398(4) . ?
C5 C43 1.492(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(4) . ?
C7 C12 1.409(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(4) . ?
C13 C14 1.388(5) . ?
C13 C18 1.397(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C24 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 C30 1.415(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.411(4) . ?
C31 C32 1.391(4) . ?
C31 C36 1.400(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(5) . ?
C37 C42 1.391(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(4) . ?
C43 C48 1.410(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.404(4) . ?
C49 C50 1.396(4) . ?
C49 C54 1.389(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.394(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.405(4) . ?
C55 C60 1.391(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.386(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.380(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.389(5) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.438(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.454(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.445(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.484(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.504(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.514(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.549(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.556(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.529(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.538(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.528(12) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.517(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C82 1.3900 . ?
C77 C78 1.3900 . ?
C77 C83 1.477(9) . ?
C82 H82 0.9500 . ?
C82 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 H78 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C89 1.3900 . ?
C84 C85 1.3900 . ?
C84 C90 1.455(9) . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C85 H85 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C96 1.3900 . ?
C91 C92 1.3900 . ?
C91 C97 1.480(11) . ?
C96 H96 0.9500 . ?
C96 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O4 85.58(8) . . ?
O1 Ce1 O5 87.46(8) . . ?
O1 Ce1 O6 157.65(8) . . ?
O2 Ce1 O1 111.25(8) . . ?
O2 Ce1 O3 99.97(8) . . ?
O2 Ce1 O4 157.76(8) . . ?
O2 Ce1 O5 87.23(8) . . ?
O2 Ce1 O6 84.92(8) . . ?
O3 Ce1 O1 102.63(7) . . ?
O3 Ce1 O4 89.87(7) . . ?
O3 Ce1 O5 164.31(8) . . ?
O3 Ce1 O6 88.99(8) . . ?
O4 Ce1 O5 78.83(8) . . ?
O4 Ce1 O6 75.29(8) . . ?
O6 Ce1 O5 77.70(9) . . ?
O1 Si1 C12 113.39(11) . . ?
O1 Si1 C13 109.14(12) . . ?
O1 Si1 C19 109.98(12) . . ?
C13 Si1 C12 105.27(13) . . ?
C19 Si1 C12 108.90(13) . . ?
C19 Si1 C13 110.06(13) . . ?
O2 Si2 C30 111.98(12) . . ?
O2 Si2 C31 109.09(13) . . ?
O2 Si2 C37 112.24(12) . . ?
C31 Si2 C30 109.92(12) . . ?
C37 Si2 C30 108.16(13) . . ?
C37 Si2 C31 105.23(13) . . ?
O3 Si3 C48 113.54(12) . . ?
O3 Si3 C49 108.56(12) . . ?
O3 Si3 C55 110.28(12) . . ?
C49 Si3 C48 107.09(13) . . ?
C55 Si3 C48 108.68(13) . . ?
C55 Si3 C49 108.53(13) . . ?
Si1 O1 Ce1 178.41(13) . . ?
Si2 O2 Ce1 175.51(13) . . ?
Si3 O3 Ce1 178.12(13) . . ?
C61 O4 Ce1 125.4(2) . . ?
C61 O4 C64 107.4(3) . . ?
C64 O4 Ce1 121.4(2) . . ?
C65 O5 Ce1 127.4(2) . . ?
C68 O5 Ce1 123.2(2) . . ?
C68 O5 C65 107.5(3) . . ?
C69 O6 Ce1 120.2(5) . . ?
C69 O6 C72 108.8(7) . . ?
C72 O6 Ce1 130.1(4) . . ?
C73 O6 Ce1 123.5(5) . . ?
C73 O6 C76 108.7(6) . . ?
C76 O6 Ce1 121.5(3) . . ?
C2 C1 C7 120.7(2) . . ?
C6 C1 C2 118.8(2) . . ?
C6 C1 C7 120.3(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 C25 119.9(2) . . ?
C4 C3 C25 121.4(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 C43 120.9(2) . . ?
C6 C5 C43 119.6(2) . . ?
C1 C6 C5 120.7(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 116.9(2) . . ?
C8 C7 C12 120.2(2) . . ?
C12 C7 C1 122.8(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.0(3) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 Si1 125.4(2) . . ?
C11 C12 Si1 117.4(2) . . ?
C11 C12 C7 117.1(3) . . ?
C14 C13 Si1 119.5(2) . . ?
C14 C13 C18 117.6(3) . . ?
C18 C13 Si1 122.7(3) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.1(4) . . ?
C17 C18 H18 119.5 . . ?
C20 C19 Si1 123.2(2) . . ?
C20 C19 C24 116.7(3) . . ?
C24 C19 Si1 120.0(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.5(3) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C3 117.3(2) . . ?
C26 C25 C30 120.1(3) . . ?
C30 C25 C3 122.6(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.3(3) . . ?
C30 C29 H29 118.8 . . ?
C25 C30 Si2 124.0(2) . . ?
C29 C30 Si2 119.1(2) . . ?
C29 C30 C25 116.8(3) . . ?
C32 C31 Si2 123.6(2) . . ?
C32 C31 C36 116.7(3) . . ?
C36 C31 Si2 119.1(2) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.2(3) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.8(3) . . ?
C35 C36 H36 119.1 . . ?
C38 C37 Si2 119.7(2) . . ?
C42 C37 Si2 122.8(2) . . ?
C42 C37 C38 117.4(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 121.5(3) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C44 C43 C5 118.0(3) . . ?
C44 C43 C48 119.7(3) . . ?
C48 C43 C5 122.3(2) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.3 . . ?
C46 C45 C44 119.4(3) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.7(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.3(3) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 Si3 125.6(2) . . ?
C47 C48 Si3 117.2(2) . . ?
C47 C48 C43 117.2(3) . . ?
C50 C49 Si3 121.9(2) . . ?
C54 C49 Si3 121.0(2) . . ?
C54 C49 C50 116.5(3) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(4) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.6(3) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 122.0(3) . . ?
C49 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C56 C55 Si3 122.7(2) . . ?
C60 C55 Si3 120.0(2) . . ?
C60 C55 C56 117.2(3) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.3(3) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0(3) . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.9(3) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.1 . . ?
C58 C59 C60 119.8(3) . . ?
C60 C59 H59 120.1 . . ?
C55 C60 H60 119.1 . . ?
C59 C60 C55 121.8(3) . . ?
C59 C60 H60 119.1 . . ?
O4 C61 H61A 110.1 . . ?
O4 C61 H61B 110.1 . . ?
O4 C61 C62 108.1(4) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
C61 C62 H62A 110.0 . . ?
C61 C62 H62B 110.0 . . ?
C61 C62 C63 108.3(4) . . ?
H62A C62 H62B 108.4 . . ?
C63 C62 H62A 110.0 . . ?
C63 C62 H62B 110.0 . . ?
C62 C63 H63A 110.5 . . ?
C62 C63 H63B 110.5 . . ?
H63A C63 H63B 108.7 . . ?
C64 C63 C62 106.2(4) . . ?
C64 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
O4 C64 C63 108.6(3) . . ?
O4 C64 H64A 110.0 . . ?
O4 C64 H64B 110.0 . . ?
C63 C64 H64A 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.3 . . ?
O5 C65 H65A 110.8 . . ?
O5 C65 H65B 110.8 . . ?
O5 C65 C66 104.9(4) . . ?
H65A C65 H65B 108.9 . . ?
C66 C65 H65A 110.8 . . ?
C66 C65 H65B 110.8 . . ?
C65 C66 H66A 111.1 . . ?
C65 C66 H66B 111.1 . . ?
C65 C66 C67 103.2(4) . . ?
H66A C66 H66B 109.1 . . ?
C67 C66 H66A 111.1 . . ?
C67 C66 H66B 111.1 . . ?
C66 C67 H67A 110.9 . . ?
C66 C67 H67B 110.9 . . ?
C66 C67 C68 104.4(3) . . ?
H67A C67 H67B 108.9 . . ?
C68 C67 H67A 110.9 . . ?
C68 C67 H67B 110.9 . . ?
O5 C68 C67 107.0(4) . . ?
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 111.2 . . ?
O6 C69 H69B 111.2 . . ?
O6 C69 C70 102.6(10) . . ?
H69A C69 H69B 109.2 . . ?
C70 C69 H69A 111.2 . . ?
C70 C69 H69B 111.2 . . ?
C69 C70 H70A 112.6 . . ?
C69 C70 H70B 112.6 . . ?
C69 C70 C71 95.9(12) . . ?
H70A C70 H70B 110.1 . . ?
C71 C70 H70A 112.6 . . ?
C71 C70 H70B 112.6 . . ?
C70 C71 H71A 112.7 . . ?
C70 C71 H71B 112.7 . . ?
H71A C71 H71B 110.2 . . ?
C72 C71 C70 95.0(11) . . ?
C72 C71 H71A 112.7 . . ?
C72 C71 H71B 112.7 . . ?
O6 C72 C71 98.7(9) . . ?
O6 C72 H72A 112.0 . . ?
O6 C72 H72B 112.0 . . ?
C71 C72 H72A 112.0 . . ?
C71 C72 H72B 112.0 . . ?
H72A C72 H72B 109.7 . . ?
O6 C73 H73A 111.0 . . ?
O6 C73 H73B 111.0 . . ?
O6 C73 C74 103.7(9) . . ?
H73A C73 H73B 109.0 . . ?
C74 C73 H73A 111.0 . . ?
C74 C73 H73B 111.0 . . ?
C73 C74 H74A 111.4 . . ?
C73 C74 H74B 111.4 . . ?
H74A C74 H74B 109.2 . . ?
C75 C74 C73 101.9(12) . . ?
C75 C74 H74A 111.4 . . ?
C75 C74 H74B 111.4 . . ?
C74 C75 H75A 112.2 . . ?
C74 C75 H75B 112.2 . . ?
H75A C75 H75B 109.8 . . ?
C76 C75 C74 97.7(11) . . ?
C76 C75 H75A 112.2 . . ?
C76 C75 H75B 112.2 . . ?
O6 C76 C75 104.4(9) . . ?
O6 C76 H76A 110.9 . . ?
O6 C76 H76B 110.9 . . ?
C75 C76 H76A 110.9 . . ?
C75 C76 H76B 110.9 . . ?
H76A C76 H76B 108.9 . . ?
C82 C77 C78 120.0 . . ?
C82 C77 C83 119.6(4) . . ?
C78 C77 C83 120.4(4) . . ?
C77 C82 H82 120.0 . . ?
C81 C82 C77 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C84 C85 120.0 . . ?
C89 C84 C90 116.2(7) . . ?
C85 C84 C90 123.7(6) . . ?
C84 C89 H89 120.0 . . ?
C84 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C90 H90A 109.5 . . ?
C84 C90 H90B 109.5 . . ?
C84 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C96 C91 C92 120.0 . . ?
C96 C91 C97 123.6(9) . . ?
C92 C91 C97 116.4(9) . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O4 C61 C62 162.3(4) . . . . ?
Ce1 O4 C64 C63 -166.6(3) . . . . ?
Ce1 O5 C65 C66 132.2(4) . . . . ?
Ce1 O5 C68 C67 -150.2(3) . . . . ?
Ce1 O6 C69 C70 177.4(9) . . . . ?
Ce1 O6 C72 C71 -138.4(6) . . . . ?
Ce1 O6 C73 C74 146.6(7) . . . . ?
Ce1 O6 C76 C75 -177.3(8) . . . . ?
Si1 C13 C14 C15 -173.0(3) . . . . ?
Si1 C13 C18 C17 172.7(3) . . . . ?
Si1 C19 C20 C21 177.2(3) . . . . ?
Si1 C19 C24 C23 -176.2(3) . . . . ?
Si2 C31 C32 C33 -172.9(3) . . . . ?
Si2 C31 C36 C35 172.2(3) . . . . ?
Si2 C37 C38 C39 178.5(3) . . . . ?
Si2 C37 C42 C41 -178.1(2) . . . . ?
Si3 C49 C50 C51 -171.5(3) . . . . ?
Si3 C49 C54 C53 171.7(3) . . . . ?
Si3 C55 C56 C57 176.3(3) . . . . ?
Si3 C55 C60 C59 -176.5(3) . . . . ?
O1 Si1 C12 C7 27.7(3) . . . . ?
O1 Si1 C12 C11 -150.2(2) . . . . ?
O1 Si1 C13 C14 72.1(3) . . . . ?
O1 Si1 C13 C18 -101.4(3) . . . . ?
O1 Si1 C19 C20 170.8(3) . . . . ?
O1 Si1 C19 C24 -12.7(3) . . . . ?
O2 Si2 C30 C25 38.2(3) . . . . ?
O2 Si2 C30 C29 -137.3(2) . . . . ?
O2 Si2 C31 C32 77.2(3) . . . . ?
O2 Si2 C31 C36 -94.0(3) . . . . ?
O2 Si2 C37 C38 -174.5(2) . . . . ?
O2 Si2 C37 C42 3.6(3) . . . . ?
O3 Si3 C49 C50 78.9(3) . . . . ?
O3 Si3 C49 C54 -91.8(2) . . . . ?
O3 Si3 C55 C56 171.3(2) . . . . ?
O3 Si3 C55 C60 -11.8(3) . . . . ?
O4 C61 C62 C63 -2.7(8) . . . . ?
O5 C65 C66 C67 36.2(6) . . . . ?
O6 C69 C70 C71 -41.0(15) . . . . ?
O6 C73 C74 C75 33.3(16) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C25 -176.2(2) . . . . ?
C1 C7 C8 C9 176.0(3) . . . . ?
C1 C7 C12 Si1 6.2(4) . . . . ?
C1 C7 C12 C11 -176.0(3) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C1 C7 C8 -122.5(3) . . . . ?
C2 C1 C7 C12 55.3(4) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C2 C3 C25 C26 49.2(4) . . . . ?
C2 C3 C25 C30 -131.4(3) . . . . ?
C3 C4 C5 C6 -4.1(4) . . . . ?
C3 C4 C5 C43 179.5(2) . . . . ?
C3 C25 C26 C27 178.7(3) . . . . ?
C3 C25 C30 Si2 7.1(4) . . . . ?
C3 C25 C30 C29 -177.3(3) . . . . ?
C4 C3 C25 C26 -127.6(3) . . . . ?
C4 C3 C25 C30 51.9(4) . . . . ?
C4 C5 C6 C1 2.2(4) . . . . ?
C4 C5 C43 C44 55.6(4) . . . . ?
C4 C5 C43 C48 -126.2(3) . . . . ?
C5 C43 C44 C45 176.1(3) . . . . ?
C5 C43 C48 Si3 5.4(4) . . . . ?
C5 C43 C48 C47 -176.1(3) . . . . ?
C6 C1 C2 C3 -2.4(4) . . . . ?
C6 C1 C7 C8 52.4(4) . . . . ?
C6 C1 C7 C12 -129.8(3) . . . . ?
C6 C5 C43 C44 -120.8(3) . . . . ?
C6 C5 C43 C48 57.4(4) . . . . ?
C7 C1 C2 C3 172.5(2) . . . . ?
C7 C1 C6 C5 -174.0(2) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C7 C12 Si1 -176.1(2) . . . . ?
C8 C7 C12 C11 1.8(4) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 Si1 177.8(3) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C12 Si1 C13 C14 -50.0(3) . . . . ?
C12 Si1 C13 C18 136.6(3) . . . . ?
C12 Si1 C19 C20 -64.3(3) . . . . ?
C12 Si1 C19 C24 112.1(3) . . . . ?
C12 C7 C8 C9 -1.9(4) . . . . ?
C13 Si1 C12 C7 146.9(2) . . . . ?
C13 Si1 C12 C11 -31.0(3) . . . . ?
C13 Si1 C19 C20 50.6(3) . . . . ?
C13 Si1 C19 C24 -132.9(3) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C17 C18 C13 0.3(7) . . . . ?
C18 C13 C14 C15 0.8(6) . . . . ?
C19 Si1 C12 C7 -95.1(3) . . . . ?
C19 Si1 C12 C11 87.0(2) . . . . ?
C19 Si1 C13 C14 -167.2(3) . . . . ?
C19 Si1 C13 C18 19.4(3) . . . . ?
C19 C20 C21 C22 -1.1(6) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C23 C24 C19 -1.1(6) . . . . ?
C24 C19 C20 C21 0.6(5) . . . . ?
C25 C3 C4 C5 179.5(2) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C25 C30 Si2 -173.5(2) . . . . ?
C26 C25 C30 C29 2.1(4) . . . . ?
C26 C27 C28 C29 1.4(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 Si2 174.0(3) . . . . ?
C28 C29 C30 C25 -1.8(5) . . . . ?
C30 Si2 C31 C32 -45.9(3) . . . . ?
C30 Si2 C31 C36 142.9(3) . . . . ?
C30 Si2 C37 C38 -50.4(3) . . . . ?
C30 Si2 C37 C42 127.6(2) . . . . ?
C30 C25 C26 C27 -0.8(5) . . . . ?
C31 Si2 C30 C25 159.6(2) . . . . ?
C31 Si2 C30 C29 -15.9(3) . . . . ?
C31 Si2 C37 C38 67.0(3) . . . . ?
C31 Si2 C37 C42 -115.0(3) . . . . ?
C31 C32 C33 C34 1.7(6) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C32 C33 C34 C35 -0.9(7) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C34 C35 C36 C31 0.4(6) . . . . ?
C36 C31 C32 C33 -1.4(5) . . . . ?
C37 Si2 C30 C25 -86.0(3) . . . . ?
C37 Si2 C30 C29 98.5(2) . . . . ?
C37 Si2 C31 C32 -162.1(3) . . . . ?
C37 Si2 C31 C36 26.6(3) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C37 C42 C41 0.0(5) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C40 C41 C42 C37 -0.7(5) . . . . ?
C42 C37 C38 C39 0.4(5) . . . . ?
C43 C5 C6 C1 178.7(2) . . . . ?
C43 C44 C45 C46 0.6(5) . . . . ?
C44 C43 C48 Si3 -176.4(2) . . . . ?
C44 C43 C48 C47 2.1(4) . . . . ?
C44 C45 C46 C47 1.0(5) . . . . ?
C45 C46 C47 C48 -1.0(5) . . . . ?
C46 C47 C48 Si3 178.1(3) . . . . ?
C46 C47 C48 C43 -0.6(5) . . . . ?
C48 Si3 C49 C50 -44.1(3) . . . . ?
C48 Si3 C49 C54 145.2(2) . . . . ?
C48 Si3 C55 C56 -63.7(3) . . . . ?
C48 Si3 C55 C60 113.2(3) . . . . ?
C48 C43 C44 C45 -2.2(4) . . . . ?
C49 Si3 C55 C56 52.5(3) . . . . ?
C49 Si3 C55 C60 -130.6(3) . . . . ?
C49 C50 C51 C52 0.0(6) . . . . ?
C50 C49 C54 C53 0.5(5) . . . . ?
C50 C51 C52 C53 0.5(6) . . . . ?
C51 C52 C53 C54 -0.4(6) . . . . ?
C52 C53 C54 C49 -0.1(5) . . . . ?
C54 C49 C50 C51 -0.4(5) . . . . ?
C55 Si3 C49 C50 -161.3(3) . . . . ?
C55 Si3 C49 C54 28.0(3) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C56 C55 C60 C59 0.6(5) . . . . ?
C56 C57 C58 C59 -0.9(6) . . . . ?
C57 C58 C59 C60 0.8(6) . . . . ?
C58 C59 C60 C55 -0.7(6) . . . . ?
C60 C55 C56 C57 -0.6(5) . . . . ?
C61 O4 C64 C63 -12.1(6) . . . . ?
C61 C62 C63 C64 -4.6(8) . . . . ?
C62 C63 C64 O4 10.3(7) . . . . ?
C64 O4 C61 C62 9.0(6) . . . . ?
C65 O5 C68 C67 15.4(5) . . . . ?
C65 C66 C67 C68 -26.3(6) . . . . ?
C66 C67 C68 O5 7.3(6) . . . . ?
C68 O5 C65 C66 -32.6(5) . . . . ?
C69 O6 C72 C71 30.4(10) . . . . ?
C69 C70 C71 C72 58.5(16) . . . . ?
C70 C71 C72 O6 -54.7(12) . . . . ?
C72 O6 C69 C70 7.2(12) . . . . ?
C73 O6 C76 C75 -24.3(12) . . . . ?
C73 C74 C75 C76 -46.3(18) . . . . ?
C74 C75 C76 O6 43.5(16) . . . . ?
C76 O6 C73 C74 -5.8(12) . . . . ?
C77 C82 C81 C80 0.0 . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C81 C80 C79 C78 0.0 . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
C83 C77 C82 C81 -179.1(5) . . . . ?
C83 C77 C78 C79 179.1(5) . . . . ?
C84 C89 C88 C87 0.0 . . . . ?
C89 C84 C85 C86 0.0 . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C87 C86 C85 C84 0.0 . . . . ?
C85 C84 C89 C88 0.0 . . . . ?
C90 C84 C89 C88 -177.7(6) . . . . ?
C90 C84 C85 C86 177.5(6) . . . . ?
C91 C96 C95 C94 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C94 C93 C92 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C97 C91 C96 C95 -178.3(13) . . . . ?
C97 C91 C92 C93 178.4(12) . . . . ?

_olex2_date_sample_data_collection 2023-03-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.821
_oxdiff_exptl_absorpt_empirical_full_min 0.695
####################################################################### 
# 
# 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_mt-210
_database_code_depnum_ccdc_archive 'CCDC 2296831'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H84 O10 Si4 Tb, 0.917(C24 H48 K O6), 2.7[C4H8O]'
_chemical_formula_sum            'C98.80 H149.60 K O18.20 Si4 Tb'
_chemical_formula_weight         1938.96
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H84 O10 Si4 Tb1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'

_cell_length_a                   14.7864(3)
_cell_length_b                   14.7864(3)
_cell_length_c                   55.7285(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10551.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14238
_cell_measurement_temperature    199.99(12)
_cell_measurement_theta_max      71.4470
_cell_measurement_theta_min      3.3960
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    4.568
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 -1 0.1535
0 1 -1 0.1063
-1 2 -1 0.1082
-1 1 0 0.1115
-1 0 1 0.1197
0 0 1 0.0290
0 0 -1 0.0493
1 1 1 0.1382
-2 -2 32 0.0453
3 3 -29 0.0991
1 2 34 0.0577
1 -7 19 0.0436
7 -6 22 0.1076
1 0 1 0.1544
1 7 -16 0.1032
-5 7 -23 0.0969
-8 5 -19 0.1148
0 -2 1 0.0462
-3 8 19 0.0762
-5 7 25 0.0656
7 -2 -26 0.1178
2 -8 -18 0.0771
0 1 1 0.1016
-2 4 33 0.0345
3 -2 -34 0.0786

_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.078
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9998 -0.9994 -1.0015 -0.1798 0.0356 0.1027
-0.0009 1.0006 -0.9982 0.0556 -0.0131 0.1094
-1.0013 2.0006 -0.9965 0.1733 -0.0374 0.1128
-1.0004 1.0000 0.0017 0.1177 -0.0243 0.0034
-0.9995 -0.0006 0.9999 0.0621 -0.0112 -0.1061
0.0002 0.0000 0.9999 0.0056 0.0262 -0.0067
-0.0002 -0.0000 -0.9999 -0.0056 -0.0262 0.0067
0.9991 1.0013 1.0017 0.0103 0.0769 0.1955
-2.1491 -2.0682 32.4740 0.1777 0.7442 -0.6439
2.8296 2.8785 -29.0574 -0.1475 -0.6184 0.7719
1.4331 2.0073 33.7353 0.2313 0.9651 0.1225
0.5987 -7.3042 19.3333 -0.3715 0.4337 -0.8209
6.7644 -6.3332 22.2382 -0.6446 0.7538 -0.1279
0.9998 0.0007 0.9999 -0.0509 0.0637 0.0927
1.4718 6.6309 -15.7844 0.2333 -0.2718 0.9337
-5.0265 7.2261 -23.0140 0.5965 -0.6972 0.3976
-8.0640 4.7762 -19.3682 0.6390 -0.7477 -0.1806
0.0017 -2.0012 0.9965 -0.1168 -0.0001 -0.2122
-2.6783 7.9572 19.4385 0.7471 0.5141 0.4214
-4.8221 6.6953 25.1256 0.8232 0.5664 0.0405
6.6369 -2.4770 -25.8647 -0.6722 -0.4623 0.5784
2.2641 -8.0525 -18.1478 -0.7222 -0.4970 -0.4810
-0.0006 1.0007 1.0016 0.0668 0.0394 0.0961
-1.5942 4.0491 32.7370 0.5217 0.8523 0.0383
3.4013 -1.5538 -33.8066 -0.4774 -0.7798 0.4050

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            58647
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.734
_diffrn_reflns_theta_min         3.172
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -19.00   1.00   10.00    --  -43.13 -70.00 -89.00   98
  2  ω    -31.00  39.00   1.00   10.00    --   43.13 -41.00 116.00   70
  3  ω     43.00  69.00   1.00   40.00    --  103.49-139.00 -41.00   26
  4  ω    101.00 148.00   1.00   40.00    --  103.49 130.00-155.00   47
  5  ω     90.00 166.00   1.00   40.00    --  103.49  41.00 -90.00   76
  6  ω    113.00 176.00   1.00   40.00    --  103.49 106.00 127.00   63
  7  ω   -117.00 -21.00   1.00   10.00    --  -43.13 -37.00  90.00   96
  8  ω     50.00  76.00   1.00   10.00    --   43.13-125.00-180.00   26
  9  ω     84.00 155.00   1.00   40.00    --  103.49  45.00  30.00   71
 10  ω     61.00 144.00   1.00   40.00    --  103.49 178.00 -30.00   83
 11  ω     38.00 108.00   1.00   40.00    --  103.49-111.00 150.00   70
 12  ω     23.00  93.00   1.00   40.00    --  103.49 -94.00  60.00   70
 13  ω    106.00 173.00   1.00   40.00    --  103.49 111.00 -30.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0565539000
_diffrn_orient_matrix_UB_12      0.0611144000
_diffrn_orient_matrix_UB_13      0.0056226000
_diffrn_orient_matrix_UB_21      0.0374917000
_diffrn_orient_matrix_UB_22      0.0131423000
_diffrn_orient_matrix_UB_23      0.0262344000
_diffrn_orient_matrix_UB_31      0.0993749000
_diffrn_orient_matrix_UB_32      0.1027866000
_diffrn_orient_matrix_UB_33      -0.0067054000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.663
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                6285
_reflns_number_total             6978
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.429(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     484
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.064
_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)+(0.0745P)²+22.2319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1747
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.571(12)
 0.429(12)
2. 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
3. Uiso/Uaniso restraints and constraints
O5 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O6 \\sim K2 \\sim O7 \\sim C30 \\sim C33 \\sim C37 \\sim C34 \\sim C31 \\sim
C32 \\sim C36 \\sim C35: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(O5) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Fixed Sof: O6(0.333333) C30(0.333333) H30A(0.333333) H30B(0.333333)
 C31(0.333333) H31A(0.333333) H31B(0.333333) C32(0.333333) H32A(0.333333)
 H32B(0.333333) C33(0.333333) H33A(0.333333) H33B(0.333333) O7(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C35(0.5) H35A(0.5) H35B(0.5)
 C34(0.5) H34A(0.5) H34B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C28(H28A,H28B), C27(H27A,H27B), C26(H26A,H26B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C37(H37A,H37B),
 C36(H36A,H36B), C35(H35A,H35B), C34(H34A,H34B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25)
6.c Fitted pentagon refined as free rotating group:
 O5(C29,C28,C27,C26), O6(C30,C31,C32,C33), O7(C37,C36,C35,C34)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.333333 0.666667 0.38239(2) 0.0401(2) Uani 1 3 d S T P . .
Si1 Si 0.2045(2) 0.39438(13) 0.40350(3) 0.0463(4) Uani 1 1 d . . . . .
Si2 Si 0.333333 0.666667 0.31565(6) 0.0591(8) Uani 1 3 d S T P . .
O1 O 0.2500(6) 0.5034(3) 0.39062(8) 0.0513(10) Uani 1 1 d . . . . .
O2 O 0.1298(4) 0.2969(4) 0.38557(10) 0.0535(13) Uani 1 1 d . . . . .
O3 O 0.2886(5) 0.3665(5) 0.41480(11) 0.0587(13) Uani 1 1 d . . . . .
O4 O 0.333333 0.666667 0.34443(15) 0.065(2) Uani 1 3 d S T P . .
C1 C 0.2385(6) 0.6588(7) 0.44542(14) 0.0394(16) Uani 1 1 d . . . . .
H1 H 0.171510 0.652933 0.445209 0.047 Uiso 1 1 calc R U . . .
C2 C 0.2414(6) 0.5657(6) 0.44556(14) 0.0390(15) Uani 1 1 d . . . . .
C3 C 0.1444(6) 0.4661(6) 0.44667(14) 0.0439(14) Uani 1 1 d . . . . .
C4 C 0.0752(6) 0.4514(7) 0.46518(15) 0.0547(19) Uani 1 1 d . . . . .
H4 H 0.091842 0.505929 0.476388 0.066 Uiso 1 1 calc R U . . .
C5 C -0.0175(7) 0.3580(7) 0.46736(17) 0.068(3) Uani 1 1 d . . . . .
H5 H -0.063588 0.348238 0.480254 0.082 Uiso 1 1 calc R U . . .
C6 C -0.0433(9) 0.2804(8) 0.45130(19) 0.085(3) Uani 1 1 d . . . . .
H6 H -0.107774 0.216826 0.452689 0.102 Uiso 1 1 calc R U . . .
C7 C 0.0246(8) 0.2940(7) 0.43291(17) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.005387 0.238445 0.421837 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1207(6) 0.3857(6) 0.42974(15) 0.0483(15) Uani 1 1 d . . . . .
C9 C 0.0751(8) 0.2888(7) 0.36402(17) 0.0600(17) Uani 1 1 d . . . . .
C10 C 0.0077(10) 0.3359(11) 0.36757(19) 0.086(3) Uani 1 1 d . . . . .
H10A H -0.046901 0.294493 0.379308 0.129 Uiso 1 1 calc R U . . .
H10B H -0.024548 0.336581 0.352271 0.129 Uiso 1 1 calc R U . . .
H10C H 0.050253 0.407514 0.373486 0.129 Uiso 1 1 calc R U . . .
C11 C 0.1504(9) 0.3442(8) 0.34376(16) 0.077(3) Uani 1 1 d . . . . .
H11A H 0.185131 0.419783 0.346327 0.116 Uiso 1 1 calc R U . . .
H11B H 0.112248 0.326530 0.328524 0.116 Uiso 1 1 calc R U . . .
H11C H 0.202872 0.322145 0.343259 0.116 Uiso 1 1 calc R U . . .
C12 C 0.0096(10) 0.1711(8) 0.3587(2) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.056159 0.142423 0.356433 0.141 Uiso 1 1 calc R U . . .
H12B H -0.031678 0.160057 0.344163 0.141 Uiso 1 1 calc R U . . .
H12C H -0.037272 0.135724 0.372276 0.141 Uiso 1 1 calc R U . . .
C13 C 0.3702(8) 0.3564(8) 0.40388(19) 0.067(2) Uani 1 1 d . . . . .
C14 C 0.364(2) 0.345(3) 0.3769(4) 0.095(8) Uani 0.513(17) 1 d . . P A 1
H14A H 0.290641 0.308511 0.371857 0.142 Uiso 0.513(17) 1 calc R U P A 1
H14B H 0.396768 0.304422 0.371845 0.142 Uiso 0.513(17) 1 calc R U P A 1
H14C H 0.400578 0.414117 0.369410 0.142 Uiso 0.513(17) 1 calc R U P A 1
C15 C 0.374(3) 0.264(2) 0.4126(6) 0.108(8) Uani 0.513(17) 1 d . . P A 1
H15A H 0.320842 0.228651 0.425145 0.162 Uiso 0.513(17) 1 calc R U P A 1
H15B H 0.443040 0.285413 0.419238 0.162 Uiso 0.513(17) 1 calc R U P A 1
H15C H 0.359500 0.215105 0.399267 0.162 Uiso 0.513(17) 1 calc R U P A 1
C16 C 0.4713(19) 0.454(2) 0.4102(6) 0.114(9) Uani 0.513(17) 1 d . . P A 1
H16A H 0.471809 0.514692 0.403189 0.171 Uiso 0.513(17) 1 calc R U P A 1
H16B H 0.529997 0.448025 0.403745 0.171 Uiso 0.513(17) 1 calc R U P A 1
H16C H 0.477692 0.461169 0.427651 0.171 Uiso 0.513(17) 1 calc R U P A 1
C17 C 0.424(2) 0.439(2) 0.3849(6) 0.094(7) Uani 0.487(17) 1 d . U P A 2
H17A H 0.371922 0.442034 0.374650 0.141 Uiso 0.487(17) 1 calc R U P A 2
H17B H 0.468630 0.421854 0.375081 0.141 Uiso 0.487(17) 1 calc R U P A 2
H17C H 0.467470 0.507070 0.392585 0.141 Uiso 0.487(17) 1 calc R U P A 2
C18 C 0.3248(19) 0.2502(17) 0.3955(5) 0.078(5) Uani 0.487(17) 1 d . . P A 2
H18A H 0.287145 0.201983 0.408640 0.117 Uiso 0.487(17) 1 calc R U P A 2
H18B H 0.380225 0.237723 0.389693 0.117 Uiso 0.487(17) 1 calc R U P A 2
H18C H 0.276088 0.238641 0.382317 0.117 Uiso 0.487(17) 1 calc R U P A 2
C19 C 0.440(2) 0.363(2) 0.4255(5) 0.096(7) Uani 0.487(17) 1 d . . P A 2
H19A H 0.473661 0.433343 0.432241 0.144 Uiso 0.487(17) 1 calc R U P A 2
H19B H 0.493035 0.346587 0.419993 0.144 Uiso 0.487(17) 1 calc R U P A 2
H19C H 0.396229 0.312266 0.437766 0.144 Uiso 0.487(17) 1 calc R U P A 2
C20 C 0.4262(8) 0.6267(8) 0.30364(18) 0.073(3) Uani 1 1 d . . . . .
C21 C 0.4466(13) 0.5588(12) 0.3162(2) 0.093(3) Uani 1 1 d . . . . .
H21 H 0.411888 0.531676 0.330999 0.112 Uiso 1 1 calc R U . . .
C22 C 0.5156(10) 0.5286(10) 0.3080(3) 0.105(4) Uani 1 1 d . . . . .
H22 H 0.527472 0.480737 0.316868 0.126 Uiso 1 1 calc R U . . .
C23 C 0.5666(14) 0.5692(13) 0.2867(3) 0.130(5) Uani 1 1 d . . . . .
H23 H 0.616281 0.551133 0.281115 0.156 Uiso 1 1 calc R U . . .
C24 C 0.5482(15) 0.6310(16) 0.2743(3) 0.144(6) Uani 1 1 d . . . . .
H24 H 0.582690 0.655458 0.259285 0.173 Uiso 1 1 calc R U . . .
C25 C 0.4788(12) 0.6642(14) 0.2819(2) 0.113(5) Uani 1 1 d . . . . .
H25 H 0.468018 0.711416 0.272491 0.136 Uiso 1 1 calc R U . . .
K1 K 0.000000 0.000000 0.250000 0.0922(15) Uani 1 6 d S T P . .
O5 O 0.1516(10) 0.1363(13) 0.2780(2) 0.205(5) Uani 1 1 d G U . . .
C29 C 0.2070(15) 0.1057(11) 0.2938(3) 0.227(6) Uani 1 1 d G U . . .
H29A H 0.163732 0.069922 0.308013 0.273 Uiso 1 1 calc R U . . .
H29B H 0.224026 0.056809 0.285496 0.273 Uiso 1 1 calc R U . . .
C28 C 0.3001(13) 0.1969(17) 0.3009(3) 0.230(7) Uani 1 1 d G U . . .
H28A H 0.301485 0.204930 0.318544 0.277 Uiso 1 1 calc R U . . .
H28B H 0.361779 0.191817 0.296027 0.277 Uiso 1 1 calc R U . . .
C27 C 0.3022(13) 0.2840(11) 0.2896(4) 0.229(7) Uani 1 1 d G U . . .
H27A H 0.364969 0.320631 0.279271 0.275 Uiso 1 1 calc R U . . .
H27B H 0.304675 0.333745 0.301788 0.275 Uiso 1 1 calc R U . . .
C26 C 0.2105(15) 0.2466(13) 0.2754(3) 0.219(6) Uani 1 1 d G U . . .
H26A H 0.168893 0.278349 0.280901 0.263 Uiso 1 1 calc R U . . .
H26B H 0.229187 0.265235 0.258384 0.263 Uiso 1 1 calc R U . . .
K2 K 0.000000 0.000000 0.500000 0.276(9) Uani 1 6 d S T P . .
O6 O 0.038(2) -0.012(3) 0.4563(3) 0.123(7) Uani 0.3333 1 d G U P B -1
C30 C -0.013(2) -0.101(2) 0.4412(6) 0.123(7) Uani 0.3333 1 d G U P B -1
H30A H -0.086769 -0.145793 0.446497 0.147 Uiso 0.3333 1 calc R U P B -1
H30B H 0.021849 -0.143178 0.442062 0.147 Uiso 0.3333 1 calc R U P B -1
C31 C -0.011(3) -0.066(3) 0.4174(4) 0.119(7) Uani 0.3333 1 d G U P B -1
H31A H 0.026247 -0.091063 0.406788 0.143 Uiso 0.3333 1 calc R U P B -1
H31B H -0.082371 -0.093678 0.411222 0.143 Uiso 0.3333 1 calc R U P B -1
C32 C 0.043(3) 0.045(3) 0.4177(5) 0.125(8) Uani 0.3333 1 d G U P B -1
H32A H -0.003099 0.070314 0.411687 0.150 Uiso 0.3333 1 calc R U P B -1
H32B H 0.105519 0.072930 0.407252 0.150 Uiso 0.3333 1 calc R U P B -1
C33 C 0.073(3) 0.078(2) 0.4417(6) 0.133(8) Uani 0.3333 1 d G U P B -1
H33A H 0.150113 0.122168 0.442813 0.159 Uiso 0.3333 1 calc R U P B -1
H33B H 0.041495 0.119553 0.447248 0.159 Uiso 0.3333 1 calc R U P B -1
O7 O 0.186(2) 0.183(2) 0.4962(9) 0.189(10) Uani 0.5 1 d G U P B -1
C37 C 0.270(3) 0.1782(16) 0.5076(8) 0.187(10) Uani 0.5 1 d G U P B -1
H37A H 0.280632 0.124254 0.499866 0.224 Uiso 0.5 1 calc R U P B -1
H37B H 0.252726 0.159617 0.524733 0.224 Uiso 0.5 1 calc R U P B -1
C36 C 0.361(2) 0.278(2) 0.5055(8) 0.188(10) Uani 0.5 1 d G U P B -1
H36A H 0.388011 0.306753 0.521651 0.225 Uiso 0.5 1 calc R U P B -1
H36B H 0.415917 0.271390 0.496783 0.225 Uiso 0.5 1 calc R U P B -1
C35 C 0.334(2) 0.3443(15) 0.4928(8) 0.190(10) Uani 0.5 1 d G U P B -1
H35A H 0.348706 0.405343 0.502813 0.228 Uiso 0.5 1 calc R U P B -1
H35B H 0.376611 0.369980 0.477946 0.228 Uiso 0.5 1 calc R U P B -1
C34 C 0.227(2) 0.286(2) 0.4870(8) 0.193(10) Uani 0.5 1 d G U P B -1
H34A H 0.189128 0.319140 0.494254 0.231 Uiso 0.5 1 calc R U P B -1
H34B H 0.217033 0.283776 0.469387 0.231 Uiso 0.5 1 calc R U P B -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
Tb1 O1 2.141(4) 3_565 ?
Tb1 O1 2.141(4) 2_665 ?
Tb1 O1 2.141(4) . ?
Tb1 O4 2.115(8) . ?
Si1 O1 1.575(5) . ?
Si1 O2 1.645(5) . ?
Si1 O3 1.620(7) . ?
Si1 C8 1.880(9) . ?
Si2 O4 1.604(9) . ?
Si2 C20 1.870(11) 3_565 ?
Si2 C20 1.870(10) 2_665 ?
Si2 C20 1.870(10) . ?
O2 C9 1.419(11) . ?
O3 C13 1.423(11) . ?
C1 C2 1.384(9) 3_565 ?
C1 C2 1.398(9) . ?
C2 C3 1.456(10) . ?
C3 C4 1.391(11) . ?
C3 C8 1.418(11) . ?
C4 C5 1.382(12) . ?
C5 C6 1.351(13) . ?
C6 C7 1.377(14) . ?
C7 C8 1.401(11) . ?
C9 C10 1.486(15) . ?
C9 C11 1.508(13) . ?
C9 C12 1.539(13) . ?
C13 C14 1.51(2) . ?
C13 C15 1.48(2) . ?
C13 C16 1.51(3) . ?
C13 C17 1.51(3) . ?
C13 C18 1.44(2) . ?
C13 C19 1.55(3) . ?
C20 C21 1.374(15) . ?
C20 C25 1.394(16) . ?
C21 C22 1.380(17) . ?
C22 C23 1.37(2) . ?
C23 C24 1.28(2) . ?
C24 C25 1.407(18) . ?
K1 O5 2.648(11) 10 ?
K1 O5 2.648(12) . ?
K1 O5 2.648(11) 3 ?
K1 O5 2.648(11) 2 ?
K1 O5 2.648(11) 11 ?
K1 O5 2.648(11) 12 ?
O5 C29 1.4200 . ?
O5 C26 1.4200 . ?
C29 C28 1.4200 . ?
C28 C27 1.4200 . ?
C27 C26 1.4200 . ?
K2 O6 2.528(18) . ?
K2 C33 3.43(4) . ?
K2 O7 2.74(2) . ?
K2 C37 3.54(3) . ?
O6 C30 1.4200 . ?
O6 C33 1.4200 . ?
C30 C31 1.4200 . ?
C31 C32 1.4200 . ?
C32 C33 1.4200 . ?
O7 C37 1.4200 . ?
O7 C34 1.4200 . ?
C37 C36 1.4200 . ?
C36 C35 1.4200 . ?
C35 C34 1.4200 . ?

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 O1 115.55(9) 2_665 . ?
O1 Tb1 O1 115.55(9) 3_565 . ?
O1 Tb1 O1 115.55(9) 3_565 2_665 ?
O4 Tb1 O1 102.36(12) . 2_665 ?
O4 Tb1 O1 102.36(12) . 3_565 ?
O4 Tb1 O1 102.36(12) . . ?
O1 Si1 O2 112.1(3) . . ?
O1 Si1 O3 116.6(4) . . ?
O1 Si1 C8 110.7(4) . . ?
O2 Si1 C8 106.4(3) . . ?
O3 Si1 O2 106.1(3) . . ?
O3 Si1 C8 104.1(4) . . ?
O4 Si2 C20 111.0(3) . 3_565 ?
O4 Si2 C20 111.0(3) . . ?
O4 Si2 C20 111.0(3) . 2_665 ?
C20 Si2 C20 107.9(4) 2_665 . ?
C20 Si2 C20 107.9(4) 2_665 3_565 ?
C20 Si2 C20 107.9(4) 3_565 . ?
Si1 O1 Tb1 164.2(3) . . ?
C9 O2 Si1 133.9(5) . . ?
C13 O3 Si1 131.2(6) . . ?
Si2 O4 Tb1 180.0 . . ?
C2 C1 C2 125.9(9) 3_565 . ?
C1 C2 C1 114.1(9) 2_665 . ?
C1 C2 C3 126.1(9) 2_665 . ?
C1 C2 C3 119.7(9) . . ?
C4 C3 C2 117.8(7) . . ?
C4 C3 C8 120.5(7) . . ?
C8 C3 C2 121.7(7) . . ?
C5 C4 C3 120.4(8) . . ?
C6 C5 C4 120.5(9) . . ?
C5 C6 C7 119.6(9) . . ?
C6 C7 C8 123.2(9) . . ?
C3 C8 Si1 125.6(6) . . ?
C7 C8 Si1 118.6(7) . . ?
C7 C8 C3 115.7(8) . . ?
O2 C9 C10 109.6(8) . . ?
O2 C9 C11 110.7(8) . . ?
O2 C9 C12 105.5(8) . . ?
C10 C9 C11 109.4(9) . . ?
C10 C9 C12 111.4(10) . . ?
C11 C9 C12 110.3(9) . . ?
O3 C13 C14 115.5(10) . . ?
O3 C13 C15 112.4(13) . . ?
O3 C13 C16 106.8(13) . . ?
O3 C13 C17 110.4(11) . . ?
O3 C13 C18 107.2(12) . . ?
O3 C13 C19 103.4(11) . . ?
C15 C13 C14 104.5(17) . . ?
C15 C13 C16 109(2) . . ?
C16 C13 C14 108.3(19) . . ?
C17 C13 C19 115.3(18) . . ?
C18 C13 C17 115.0(18) . . ?
C18 C13 C19 104.5(16) . . ?
C21 C20 Si2 120.9(9) . . ?
C21 C20 C25 116.6(11) . . ?
C25 C20 Si2 122.5(10) . . ?
C20 C21 C22 122.4(14) . . ?
C23 C22 C21 118.6(16) . . ?
C24 C23 C22 120.8(16) . . ?
C23 C24 C25 122.5(18) . . ?
C20 C25 C24 119.0(15) . . ?
O5 K1 O5 85.7(6) 12 . ?
O5 K1 O5 97.5(8) 12 3 ?
O5 K1 O5 88.7(5) 2 . ?
O5 K1 O5 88.7(5) 3 2 ?
O5 K1 O5 171.5(8) 10 . ?
O5 K1 O5 88.7(5) 12 11 ?
O5 K1 O5 88.7(5) 3 . ?
O5 K1 O5 85.7(6) 10 3 ?
O5 K1 O5 97.5(8) 11 . ?
O5 K1 O5 88.7(5) 10 12 ?
O5 K1 O5 97.5(8) 10 2 ?
O5 K1 O5 171.5(8) 3 11 ?
O5 K1 O5 88.7(5) 10 11 ?
O5 K1 O5 85.7(6) 2 11 ?
O5 K1 O5 171.5(8) 12 2 ?
C29 O5 K1 121.7(11) . . ?
C26 O5 K1 127.8(11) . . ?
C26 O5 C29 108.0 . . ?
C28 C29 O5 108.0 . . ?
C27 C28 C29 108.0 . . ?
C28 C27 C26 108.0 . . ?
O5 C26 C27 108.0 . . ?
O6 K2 C33 21.4(6) . . ?
O6 K2 O7 81.1(14) . . ?
O6 K2 C37 87.7(11) . . ?
C33 K2 C37 79.3(9) . . ?
O7 K2 C33 66.5(12) . . ?
O7 K2 C37 21.8(5) . . ?
C30 O6 K2 127(2) . . ?
C33 O6 K2 118(2) . . ?
C33 O6 C30 108.0 . . ?
O6 C30 C31 108.0 . . ?
C32 C31 C30 108.0 . . ?
C31 C32 C33 108.0 . . ?
O6 C33 K2 40.5(14) . . ?
O6 C33 C32 108.0 . . ?
C32 C33 K2 141.6(15) . . ?
C37 O7 K2 112.4(19) . . ?
C34 O7 K2 139.5(19) . . ?
C34 O7 C37 108.00(6) . . ?
O7 C37 K2 45.8(14) . . ?
O7 C37 C36 108.0 . . ?
C36 C37 K2 153.7(14) . . ?
C35 C36 C37 108.0 . . ?
C34 C35 C36 108.0 . . ?
O7 C34 C35 108.0 . . ?

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
Si1 O2 C9 C10 -52.9(12) . . . . ?
Si1 O2 C9 C11 67.8(10) . . . . ?
Si1 O2 C9 C12 -172.9(7) . . . . ?
Si1 O3 C13 C14 -16(2) . . . . ?
Si1 O3 C13 C15 -135.9(17) . . . . ?
Si1 O3 C13 C16 104.4(17) . . . . ?
Si1 O3 C13 C17 39.4(18) . . . . ?
Si1 O3 C13 C18 -86.6(15) . . . . ?
Si1 O3 C13 C19 163.3(14) . . . . ?
Si2 C20 C21 C22 -179.2(10) . . . . ?
Si2 C20 C25 C24 179.4(13) . . . . ?
O1 Si1 O2 C9 -20.4(9) . . . . ?
O1 Si1 O3 C13 -60.3(8) . . . . ?
O1 Si1 C8 C3 -42.4(8) . . . . ?
O1 Si1 C8 C7 135.6(7) . . . . ?
O2 Si1 O1 Tb1 -176.7(17) . . . . ?
O2 Si1 O3 C13 65.3(8) . . . . ?
O2 Si1 C8 C3 -164.4(7) . . . . ?
O2 Si1 C8 C7 13.6(8) . . . . ?
O3 Si1 O1 Tb1 -54.1(19) . . . . ?
O3 Si1 O2 C9 -148.8(8) . . . . ?
O3 Si1 C8 C3 83.7(8) . . . . ?
O3 Si1 C8 C7 -98.3(8) . . . . ?
O4 Si2 C20 C21 30.3(11) . . . . ?
O4 Si2 C20 C25 -149.0(10) . . . . ?
C1 C2 C3 C4 -53.7(12) . . . . ?
C1 C2 C3 C4 123.9(10) 2_665 . . . ?
C1 C2 C3 C8 127.0(9) . . . . ?
C1 C2 C3 C8 -55.4(13) 2_665 . . . ?
C2 C1 C2 C1 -1.1(19) 3_565 . . 2_665 ?
C2 C1 C2 C3 176.7(6) 3_565 . . . ?
C2 C3 C4 C5 -179.1(9) . . . . ?
C2 C3 C8 Si1 -1.9(12) . . . . ?
C2 C3 C8 C7 -180.0(8) . . . . ?
C3 C4 C5 C6 -1.3(17) . . . . ?
C4 C3 C8 Si1 178.8(7) . . . . ?
C4 C3 C8 C7 0.8(12) . . . . ?
C4 C5 C6 C7 1.3(19) . . . . ?
C5 C6 C7 C8 -0.3(19) . . . . ?
C6 C7 C8 Si1 -178.9(9) . . . . ?
C6 C7 C8 C3 -0.7(15) . . . . ?
C8 Si1 O1 Tb1 64.7(19) . . . . ?
C8 Si1 O2 C9 100.7(8) . . . . ?
C8 Si1 O3 C13 177.4(7) . . . . ?
C8 C3 C4 C5 0.2(14) . . . . ?
C20 Si2 C20 C21 152.1(11) 2_665 . . . ?
C20 Si2 C20 C21 -91.5(13) 3_565 . . . ?
C20 Si2 C20 C25 -27.2(12) 2_665 . . . ?
C20 Si2 C20 C25 89.2(10) 3_565 . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C20 C25 C24 0(2) . . . . ?
C21 C22 C23 C24 -2(3) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C23 C24 C25 C20 -1(3) . . . . ?
C25 C20 C21 C22 0(2) . . . . ?
K1 O5 C29 C28 163.4(11) . . . . ?
K1 O5 C26 C27 -162.0(12) . . . . ?
O5 C29 C28 C27 0.0 . . . . ?
C29 O5 C26 C27 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 O5 0.0 . . . . ?
C26 O5 C29 C28 0.0 . . . . ?
K2 O6 C30 C31 149.7(17) . . . . ?
K2 O6 C33 C32 -152.8(18) . . . . ?
K2 O7 C37 C36 -177(3) . . . . ?
K2 O7 C34 C35 176(4) . . . . ?
K2 C37 C36 C35 -4(5) . . . . ?
O6 C30 C31 C32 0.0 . . . . ?
C30 O6 C33 K2 152.8(18) . . . . ?
C30 O6 C33 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 K2 -28.6(17) . . . . ?
C31 C32 C33 O6 0.0 . . . . ?
C33 O6 C30 C31 0.0 . . . . ?
O7 C37 C36 C35 0.0 . . . . ?
C37 O7 C34 C35 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 O7 0.0 . . . . ?
C34 O7 C37 K2 178(3) . . . . ?
C34 O7 C37 C36 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 404 electrons were 
found in a volume of 1872Å³ 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 0.333 0.667 0.750 936.1 202.0 '5.4 THF'
2 0.667 0.333 0.250 936.1 205.6 '5.4 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_date_sample_data_collection 2023-02-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.673
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.571(12)
2 0.429(12)

# start Validation Reply Form
_vrf_PLAT241_mt-210              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         K2 Check 
RESPONSE: This is due to the disorder affecting the entire K(THF)x moiety 
;
####################################################################### 
# 
# 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_mt-245
_database_code_depnum_ccdc_archive 'CCDC 2296886'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H69 O6 Pr Si3, 2(C7 H8)'
_chemical_formula_sum            'C86 H85 O6 Pr Si3'
_chemical_formula_weight         1439.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C86 H85 O6 Si3 Pr1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   11.1967(4)
_cell_length_b                   14.3423(5)
_cell_length_c                   24.4587(6)
_cell_angle_alpha                106.237(3)
_cell_angle_beta                 99.362(3)
_cell_angle_gamma                93.699(3)
_cell_volume                     3695.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20542
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.3070
_cell_measurement_theta_min      3.1710
_shelx_estimated_absorpt_T_max   0.725
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    5.938
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 -2 0.0396
-2 -1 2 0.0547
-1 0 -1 0.0686
2 1 2 0.0456
-2 -1 -1 0.0602
2 1 -1 0.0413
0 2 1 0.0225
-1 2 2 0.0366
1 2 0 0.0325
-3 -8 -2 0.0466
1 0 -1 0.0463
0 1 -1 0.0338
0 -1 1 0.0551
1 -2 2 0.0498
-1 2 -2 0.0482
1 1 -2 0.0403
0 6 -14 0.0508
6 -3 8 0.0459
2 1 -15 0.0529
6 3 -10 0.0426
2 -4 -12 0.0515
-3 3 12 0.0503
0 -1 0 0.0399
0 1 0 0.0177
1 -1 1 0.0396
-4 -4 14 0.0568
2 -2 15 0.0462

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.058
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0002 0.9997 -1.9972 -0.0339 0.0164 -0.3038
-2.0002 -0.9997 1.9972 0.0339 -0.0164 0.3038
-1.0001 -0.0006 -1.0001 -0.0903 0.0585 0.1271
2.0001 1.0009 2.0000 0.2300 -0.0238 -0.2939
-2.0001 -1.0006 -1.0007 -0.1640 0.0138 0.2963
2.0002 1.0000 -0.9979 0.0321 0.0063 -0.3013
-0.0003 1.9999 0.9988 0.1645 0.1762 -0.0770
-1.0005 1.9999 1.9973 0.2061 0.2146 0.0551
0.9998 1.9999 0.0004 0.1230 0.1378 -0.2090
-2.5434 -7.5656 -1.5314 -0.5360 -0.5660 0.6263
1.0002 -0.0000 -0.9985 -0.0416 -0.0384 -0.1320
-0.0001 0.9995 -0.9995 -0.0167 0.1032 -0.0422
0.0001 -0.9995 0.9995 0.0167 -0.1032 0.0422
1.0004 -1.9987 1.9999 0.0577 -0.2548 -0.0451
-1.0004 1.9987 -1.9999 -0.0577 0.2548 0.0451
1.0000 0.9995 -1.9980 -0.0583 0.0648 -0.1742
0.4470 6.3564 -14.1573 -0.6099 0.7130 -0.3459
5.5175 -2.9059 8.1650 0.5296 -0.6201 -0.5787
1.6259 0.5169 -15.4538 -0.9548 0.1251 -0.2697
6.0991 2.6215 -10.1168 -0.3901 0.0507 -0.9194
2.2133 -4.1650 -11.5415 -0.9132 -0.3789 -0.1499
-3.2866 3.4789 11.8854 0.8760 0.3635 0.3170
0.0002 -0.9998 0.0002 -0.0493 -0.0931 0.0397
-0.0002 0.9998 -0.0002 0.0493 0.0931 -0.0397
1.0003 -0.9992 1.0004 0.0411 -0.1516 -0.0873
-3.7594 -4.4562 13.9578 0.6099 -0.3736 0.6989
1.6919 -2.1372 14.5893 0.8985 -0.4280 -0.0978

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32715
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.480
_diffrn_reflns_theta_min         3.231
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -66.00   1.00    5.00    --  -43.01-140.00 -38.00   49
  2  ω    -98.00 -54.00   1.00    5.00    --  -43.01 140.00  21.00   44
  3  ω    -73.00 -48.00   1.00    5.00    --  -43.01 129.00-152.00   25
  4  ω     41.00  66.00   1.00    5.00    --   43.01-129.00 135.00   25
  5  ω     71.00  96.00   1.00    5.00    --   43.01-140.00 -38.00   25
  6  ω     94.00 131.00   1.00   20.00    --  103.18 140.00  21.00   37
  7  ω     70.00 112.00   1.00   20.00    --  103.18-129.00 135.00   42
  8  ω    111.00 136.00   1.00   20.00    --  103.18 129.00-152.00   25
  9  ω     68.00 116.00   1.00   20.00    --  103.18-140.00 -38.00   48
 10  ω    -66.00  31.00   1.00    5.00    --  -43.01  37.00 -30.00   97
 11  ω   -115.00 -20.00   1.00    5.00    --  -43.01 -37.00 -30.00   95
 12  ω     20.00 113.00   1.00    5.00    --   43.01  37.00-150.00   93
 13  ω    126.00 175.00   1.00   20.00    --  103.18 111.00 -30.00   49
 14  ω     42.00 109.00   1.00   20.00    --  103.18-111.00-180.00   67
 15  ω     37.00  79.00   1.00   20.00    --  103.18 -61.00-180.00   42
 16  ω     80.00 177.00   1.00   20.00    --  103.18  30.00-150.00   97
 17  ω     36.00  80.00   1.00   20.00    --  103.18-111.00  30.00   44
 18  ω     34.00 115.00   1.00   20.00    --  103.18 -30.00-180.00   81
 19  ω     33.00 121.00   1.00   20.00    --  103.18 -30.00 -30.00   88
 20  ω     86.00 135.00   1.00   20.00    --  103.18 -77.00 -60.00   49
 21  ω    104.00 167.00   1.00   20.00    --  103.18 111.00-120.00   63
 22  ω    107.00 163.00   1.00   20.00    --  103.18 111.00  90.00   56
 23  ω     57.00 109.00   1.00   20.00    --  103.18-111.00 -30.00   52
 24  ω     86.00 164.00   1.00   20.00    --  103.18  45.00 150.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0243071000
_diffrn_orient_matrix_UB_12      0.0493166000
_diffrn_orient_matrix_UB_13      0.0659908000
_diffrn_orient_matrix_UB_21      -0.0484336000
_diffrn_orient_matrix_UB_22      0.0931398000
_diffrn_orient_matrix_UB_23      -0.0100740000
_diffrn_orient_matrix_UB_31      -0.1295174000
_diffrn_orient_matrix_UB_32      -0.0397525000
_diffrn_orient_matrix_UB_33      0.0024941000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13154
_reflns_number_total             14258
_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       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         14258
_refine_ls_number_restraints     418
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.036
_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)+(0.0411P)²+0.4214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0692
_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
 C84-C90 = C97-C91
 1.5 with sigma of 0.02
 C96-C97
 2.5 with sigma of 0.02
 C92-C97
 2.5 with sigma of 0.02
 C69-C70 \\sim C74-C73 \\sim C75-C74 \\sim C70-C71 \\sim C76-C75 \\sim C72-C71
 with sigma of 0.02
 O6-C69 \\sim O6-C73 \\sim O6-C72 \\sim O6-C76
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91 \\sim
C96 \\sim C95 \\sim C94 \\sim C93 \\sim C92 \\sim C97: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O6 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim
C76: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Rigid body (RIGU) restrains
 C78, C77, C82, C83, C79, C81, C80
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C91)=Sof(C96)=Sof(H96)=Sof(C95)=Sof(H95)=Sof(C94)=Sof(H94)=Sof(C93)=
 Sof(H93)=Sof(C92)=Sof(H92)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=1-FVAR(1)
 Sof(C84)=Sof(C85)=Sof(H85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=
 Sof(H88)=Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(1)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=
 Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=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)
 Fixed X: Pr1(0.59167)
 Fixed Y: Pr1(0.53889)
 Fixed Z: Pr1(0.75857)
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), C73(H73A,H73B), C74(H74A,H74B),
  C75(H75A,H75B), C76(H76A,H76B)
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), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C85(H85), C86(H86), C87(H87),
 C88(H88), C89(H89), C96(H96), C95(H95), C94(H94), C93(H93), C92(H92)
6.c Fitted hexagon refined as free rotating group:
 C84(C85,C86,C87,C88,C89), C91(C96,C95,C94,C93,C92)
6.d Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C90(H90A,H90B,H90C), C97(H97A,H97B,H97C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.591670 0.538890 0.758570 0.02463(4) Uani 1 1 d . . . . .
Si1 Si 0.73050(5) 0.62441(4) 0.91929(2) 0.02867(11) Uani 1 1 d . . . . .
Si2 Si 0.69799(5) 0.74773(4) 0.70454(2) 0.02788(11) Uani 1 1 d . . . . .
Si3 Si 0.76545(5) 0.34005(4) 0.68107(2) 0.02812(11) Uani 1 1 d . . . . .
O1 O 0.67363(13) 0.58997(12) 0.85189(6) 0.0336(3) Uani 1 1 d . . . . .
O2 O 0.65578(13) 0.65908(11) 0.72696(7) 0.0340(3) Uani 1 1 d . . . . .
O3 O 0.68754(14) 0.42098(11) 0.71185(7) 0.0345(3) Uani 1 1 d . . . . .
O4 O 0.45782(17) 0.40354(13) 0.78095(9) 0.0480(4) Uani 1 1 d . . . . .
O5 O 0.41049(15) 0.63011(13) 0.78817(8) 0.0431(4) Uani 1 1 d . . . . .
O6 O 0.42045(16) 0.48087(15) 0.66649(8) 0.0510(5) Uani 1 1 d D U . . .
C1 C 0.93978(17) 0.67036(14) 0.84476(9) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.93569(17) 0.70575(15) 0.79709(9) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.928176 0.772977 0.801659 0.034 Uiso 1 1 calc R U . . .
C3 C 0.94246(17) 0.64387(15) 0.74270(9) 0.0270(4) Uani 1 1 d . . . . .
C4 C 0.95715(18) 0.54557(15) 0.73664(9) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.966871 0.503978 0.700257 0.034 Uiso 1 1 calc R U . . .
C5 C 0.95765(17) 0.50793(15) 0.78364(9) 0.0273(4) Uani 1 1 d . . . . .
C6 C 0.94859(17) 0.57092(15) 0.83725(9) 0.0276(4) Uani 1 1 d . . . . .
H6 H 0.948384 0.545866 0.869322 0.033 Uiso 1 1 calc R U . . .
C7 C 0.94395(18) 0.73849(15) 0.90366(9) 0.0283(4) Uani 1 1 d . . . . .
C8 C 1.0350(2) 0.81822(16) 0.92293(11) 0.0353(5) Uani 1 1 d . . . . .
H8 H 1.086572 0.828761 0.897448 0.042 Uiso 1 1 calc R U . . .
C9 C 1.0513(2) 0.88184(17) 0.97837(12) 0.0434(6) Uani 1 1 d . . . . .
H9 H 1.113992 0.935222 0.990911 0.052 Uiso 1 1 calc R U . . .
C10 C 0.9764(2) 0.86756(18) 1.01525(11) 0.0445(6) Uani 1 1 d . . . . .
H10 H 0.987903 0.910347 1.053625 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8837(2) 0.79031(18) 0.99619(10) 0.0382(5) Uani 1 1 d . . . . .
H11 H 0.831403 0.782092 1.021852 0.046 Uiso 1 1 calc R U . . .
C12 C 0.86448(19) 0.72387(15) 0.94029(9) 0.0294(4) Uani 1 1 d . . . . .
C13 C 0.6128(2) 0.68023(17) 0.96127(10) 0.0360(5) Uani 1 1 d . . . . .
C14 C 0.5798(3) 0.7709(2) 0.95936(13) 0.0490(6) Uani 1 1 d . . . . .
H14 H 0.623649 0.806999 0.940338 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4849(3) 0.8106(2) 0.98425(17) 0.0658(9) Uani 1 1 d . . . . .
H15 H 0.464570 0.873059 0.982430 0.079 Uiso 1 1 calc R U . . .
C16 C 0.4201(3) 0.7584(3) 1.01180(16) 0.0681(9) Uani 1 1 d . . . . .
H16 H 0.354626 0.784894 1.028800 0.082 Uiso 1 1 calc R U . . .
C17 C 0.4500(3) 0.6689(3) 1.01463(15) 0.0619(8) Uani 1 1 d . . . . .
H17 H 0.405165 0.633136 1.033521 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5458(2) 0.6301(2) 0.98992(12) 0.0470(6) Uani 1 1 d . . . . .
H18 H 0.566353 0.568007 0.992538 0.056 Uiso 1 1 calc R U . . .
C19 C 0.78081(19) 0.51695(17) 0.94276(10) 0.0350(5) Uani 1 1 d . . . . .
C20 C 0.8191(2) 0.5214(2) 1.00095(12) 0.0489(6) Uani 1 1 d . . . . .
H20 H 0.816711 0.580139 1.030501 0.059 Uiso 1 1 calc R U . . .
C21 C 0.8604(3) 0.4414(3) 1.01611(16) 0.0628(8) Uani 1 1 d . . . . .
H21 H 0.884657 0.445949 1.055919 0.075 Uiso 1 1 calc R U . . .
C22 C 0.8670(3) 0.3565(2) 0.97495(17) 0.0622(9) Uani 1 1 d . . . . .
H22 H 0.895870 0.302297 0.985982 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8316(3) 0.3496(2) 0.91736(16) 0.0571(8) Uani 1 1 d . . . . .
H23 H 0.836777 0.290861 0.888358 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7880(2) 0.42908(18) 0.90154(12) 0.0426(5) Uani 1 1 d . . . . .
H24 H 0.762593 0.423144 0.861601 0.051 Uiso 1 1 calc R U . . .
C25 C 0.93956(19) 0.68390(15) 0.69253(9) 0.0292(4) Uani 1 1 d . . . . .
C26 C 1.0397(2) 0.67400(17) 0.66437(10) 0.0367(5) Uani 1 1 d . . . . .
H26 H 1.102925 0.638569 0.676027 0.044 Uiso 1 1 calc R U . . .
C27 C 1.0481(2) 0.7149(2) 0.61994(12) 0.0440(6) Uani 1 1 d . . . . .
H27 H 1.116981 0.708045 0.601606 0.053 Uiso 1 1 calc R U . . .
C28 C 0.9566(2) 0.7653(2) 0.60253(11) 0.0452(6) Uani 1 1 d . . . . .
H28 H 0.962249 0.794350 0.572448 0.054 Uiso 1 1 calc R U . . .
C29 C 0.8554(2) 0.77369(18) 0.62906(11) 0.0397(5) Uani 1 1 d . . . . .
H29 H 0.792096 0.807979 0.616174 0.048 Uiso 1 1 calc R U . . .
C30 C 0.84350(19) 0.73335(16) 0.67417(9) 0.0309(4) Uani 1 1 d . . . . .
C31 C 0.5749(2) 0.75560(16) 0.64389(10) 0.0327(4) Uani 1 1 d . . . . .
C32 C 0.5611(3) 0.6925(2) 0.58774(12) 0.0495(6) Uani 1 1 d . . . . .
H32 H 0.621491 0.650115 0.578539 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4621(3) 0.6898(3) 0.54504(13) 0.0596(8) Uani 1 1 d . . . . .
H33 H 0.455310 0.646147 0.507168 0.072 Uiso 1 1 calc R U . . .
C34 C 0.3730(2) 0.7507(2) 0.55751(13) 0.0546(7) Uani 1 1 d . . . . .
H34 H 0.305034 0.749265 0.528320 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3837(2) 0.8128(2) 0.61226(13) 0.0499(6) Uani 1 1 d . . . . .
H35 H 0.322685 0.854723 0.621141 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4833(2) 0.81512(18) 0.65507(11) 0.0398(5) Uani 1 1 d . . . . .
H36 H 0.488748 0.858529 0.692911 0.048 Uiso 1 1 calc R U . . .
C37 C 0.72027(19) 0.86674(16) 0.76487(10) 0.0325(4) Uani 1 1 d . . . . .
C38 C 0.7418(2) 0.95815(18) 0.75569(12) 0.0414(5) Uani 1 1 d . . . . .
H38 H 0.741258 0.961446 0.717396 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7637(3) 1.04364(19) 0.80134(14) 0.0518(6) Uani 1 1 d . . . . .
H39 H 0.777593 1.104762 0.794082 0.062 Uiso 1 1 calc R U . . .
C40 C 0.7655(3) 1.0405(2) 0.85759(13) 0.0551(7) Uani 1 1 d . . . . .
H40 H 0.781044 1.099137 0.888916 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7445(3) 0.9512(2) 0.86776(12) 0.0526(6) Uani 1 1 d . . . . .
H41 H 0.745221 0.948466 0.906172 0.063 Uiso 1 1 calc R U . . .
C42 C 0.7223(2) 0.86567(18) 0.82189(11) 0.0396(5) Uani 1 1 d . . . . .
H42 H 0.708180 0.804871 0.829491 0.048 Uiso 1 1 calc R U . . .
C43 C 0.97372(19) 0.40313(15) 0.77769(9) 0.0295(4) Uani 1 1 d . . . . .
C44 C 1.0648(2) 0.38410(18) 0.81800(11) 0.0407(5) Uani 1 1 d . . . . .
H44 H 1.111889 0.437225 0.847785 0.049 Uiso 1 1 calc R U . . .
C45 C 1.0880(3) 0.2894(2) 0.81557(13) 0.0505(6) Uani 1 1 d . . . . .
H45 H 1.149307 0.277845 0.843908 0.061 Uiso 1 1 calc R U . . .
C46 C 1.0216(3) 0.21204(19) 0.77173(13) 0.0494(6) Uani 1 1 d . . . . .
H46 H 1.038411 0.147002 0.769060 0.059 Uiso 1 1 calc R U . . .
C47 C 0.9299(2) 0.22970(17) 0.73145(12) 0.0406(5) Uani 1 1 d . . . . .
H47 H 0.884730 0.175775 0.701494 0.049 Uiso 1 1 calc R U . . .
C48 C 0.90166(19) 0.32417(15) 0.73347(10) 0.0301(4) Uani 1 1 d . . . . .
C49 C 0.6648(2) 0.22009(15) 0.64782(10) 0.0341(5) Uani 1 1 d . . . . .
C50 C 0.6306(2) 0.15955(19) 0.67971(13) 0.0458(6) Uani 1 1 d . . . . .
H50 H 0.666187 0.174850 0.719630 0.055 Uiso 1 1 calc R U . . .
C51 C 0.5455(3) 0.0772(2) 0.65454(16) 0.0578(7) Uani 1 1 d . . . . .
H51 H 0.524684 0.036659 0.677165 0.069 Uiso 1 1 calc R U . . .
C52 C 0.4912(3) 0.0542(2) 0.59686(16) 0.0610(8) Uani 1 1 d . . . . .
H52 H 0.433179 -0.001979 0.579662 0.073 Uiso 1 1 calc R U . . .
C53 C 0.5217(3) 0.1133(2) 0.56451(14) 0.0568(7) Uani 1 1 d . . . . .
H53 H 0.483732 0.098579 0.524929 0.068 Uiso 1 1 calc R U . . .
C54 C 0.6081(2) 0.19463(18) 0.58961(12) 0.0428(5) Uani 1 1 d . . . . .
H54 H 0.629067 0.234098 0.566438 0.051 Uiso 1 1 calc R U . . .
C55 C 0.8225(2) 0.36905(16) 0.61867(10) 0.0330(4) Uani 1 1 d . . . . .
C56 C 0.9016(2) 0.31047(18) 0.59001(11) 0.0421(5) Uani 1 1 d . . . . .
H56 H 0.924477 0.255274 0.601678 0.051 Uiso 1 1 calc R U . . .
C57 C 0.9472(3) 0.3314(2) 0.54493(13) 0.0520(7) Uani 1 1 d . . . . .
H57 H 1.000768 0.290545 0.525953 0.062 Uiso 1 1 calc R U . . .
C58 C 0.9151(3) 0.4111(2) 0.52749(12) 0.0544(7) Uani 1 1 d . . . . .
H58 H 0.946057 0.424994 0.496340 0.065 Uiso 1 1 calc R U . . .
C59 C 0.8380(3) 0.4707(2) 0.55519(12) 0.0500(6) Uani 1 1 d . . . . .
H59 H 0.816464 0.526186 0.543506 0.060 Uiso 1 1 calc R U . . .
C60 C 0.7919(2) 0.44931(17) 0.60045(11) 0.0396(5) Uani 1 1 d . . . . .
H60 H 0.738327 0.490463 0.619227 0.048 Uiso 1 1 calc R U . . .
C61 C 0.4595(3) 0.3860(2) 0.83617(15) 0.0637(8) Uani 1 1 d . . . . .
H61A H 0.385329 0.405737 0.851408 0.076 Uiso 1 1 calc R U . . .
H61B H 0.531984 0.423048 0.864675 0.076 Uiso 1 1 calc R U . . .
C62 C 0.4638(5) 0.2795(3) 0.8247(2) 0.0925(13) Uani 1 1 d . . . . .
H62A H 0.429919 0.255394 0.853875 0.111 Uiso 1 1 calc R U . . .
H62B H 0.548266 0.262870 0.824869 0.111 Uiso 1 1 calc R U . . .
C63 C 0.3856(4) 0.2372(2) 0.76527(19) 0.0796(12) Uani 1 1 d . . . . .
H63A H 0.300066 0.220316 0.768035 0.096 Uiso 1 1 calc R U . . .
H63B H 0.416506 0.177763 0.743163 0.096 Uiso 1 1 calc R U . . .
C64 C 0.3950(3) 0.3179(2) 0.73668(17) 0.0676(9) Uani 1 1 d . . . . .
H64A H 0.440992 0.298961 0.704719 0.081 Uiso 1 1 calc R U . . .
H64B H 0.312782 0.330660 0.720605 0.081 Uiso 1 1 calc R U . . .
C65 C 0.3396(3) 0.6037(3) 0.82668(18) 0.0698(10) Uani 1 1 d . . . . .
H65A H 0.394120 0.595569 0.860776 0.084 Uiso 1 1 calc R U . . .
H65B H 0.287675 0.541044 0.806517 0.084 Uiso 1 1 calc R U . . .
C66 C 0.2641(3) 0.6807(3) 0.84514(18) 0.0685(9) Uani 1 1 d . . . . .
H66A H 0.272732 0.701286 0.887880 0.082 Uiso 1 1 calc R U . . .
H66B H 0.177335 0.657786 0.827661 0.082 Uiso 1 1 calc R U . . .
C67 C 0.3067(5) 0.7613(3) 0.8255(2) 0.0980(16) Uani 1 1 d . . . . .
H67A H 0.237979 0.780553 0.801595 0.118 Uiso 1 1 calc R U . . .
H67B H 0.341288 0.818551 0.859179 0.118 Uiso 1 1 calc R U . . .
C68 C 0.3984(3) 0.7302(2) 0.7917(2) 0.0725(11) Uani 1 1 d . . . . .
H68A H 0.374349 0.737055 0.752341 0.087 Uiso 1 1 calc R U . . .
H68B H 0.477039 0.771125 0.810282 0.087 Uiso 1 1 calc R U . . .
C69 C 0.2896(6) 0.4930(9) 0.6595(3) 0.061(2) Uani 0.469(11) 1 d D U P A 1
H69A H 0.272457 0.548574 0.690698 0.073 Uiso 0.469(11) 1 calc R U P A 1
H69B H 0.239088 0.432761 0.657982 0.073 Uiso 0.469(11) 1 calc R U P A 1
C70 C 0.2713(12) 0.5139(7) 0.6007(5) 0.059(2) Uani 0.469(11) 1 d D U P A 1
H70A H 0.318819 0.575454 0.602033 0.071 Uiso 0.469(11) 1 calc R U P A 1
H70B H 0.184402 0.513758 0.584251 0.071 Uiso 0.469(11) 1 calc R U P A 1
C71 C 0.3256(11) 0.4217(10) 0.5692(6) 0.070(3) Uani 0.469(11) 1 d D U P A 1
H71A H 0.331377 0.419350 0.528900 0.084 Uiso 0.469(11) 1 calc R U P A 1
H71B H 0.280073 0.360515 0.569656 0.084 Uiso 0.469(11) 1 calc R U P A 1
C72 C 0.4521(10) 0.4450(8) 0.6102(4) 0.050(2) Uani 0.469(11) 1 d D U P A 1
H72A H 0.494038 0.385505 0.606965 0.060 Uiso 0.469(11) 1 calc R U P A 1
H72B H 0.504769 0.495290 0.601686 0.060 Uiso 0.469(11) 1 calc R U P A 1
C73 C 0.3301(7) 0.5437(6) 0.6528(3) 0.059(2) Uani 0.531(11) 1 d D U P A 2
H73A H 0.369937 0.604352 0.648556 0.071 Uiso 0.531(11) 1 calc R U P A 2
H73B H 0.280751 0.561488 0.683450 0.071 Uiso 0.531(11) 1 calc R U P A 2
C74 C 0.2511(11) 0.4824(10) 0.5954(5) 0.082(3) Uani 0.531(11) 1 d D U P A 2
H74A H 0.196403 0.429422 0.600280 0.098 Uiso 0.531(11) 1 calc R U P A 2
H74B H 0.203119 0.522604 0.575199 0.098 Uiso 0.531(11) 1 calc R U P A 2
C75 C 0.3547(10) 0.4438(9) 0.5656(6) 0.063(3) Uani 0.531(11) 1 d D U P A 2
H75A H 0.399813 0.495568 0.554843 0.075 Uiso 0.531(11) 1 calc R U P A 2
H75B H 0.324488 0.387843 0.530565 0.075 Uiso 0.531(11) 1 calc R U P A 2
C76 C 0.4346(11) 0.4118(7) 0.6133(4) 0.055(2) Uani 0.531(11) 1 d D U P A 2
H76A H 0.406045 0.344370 0.612046 0.066 Uiso 0.531(11) 1 calc R U P A 2
H76B H 0.520931 0.414905 0.608734 0.066 Uiso 0.531(11) 1 calc R U P A 2
C77 C 0.1824(3) 0.0390(3) 0.5010(2) 0.0875(10) Uani 1 1 d . . . . .
C78 C 0.1959(4) 0.1360(3) 0.5335(3) 0.0985(12) Uani 1 1 d . . . . .
H78 H 0.216557 0.185536 0.516676 0.118 Uiso 1 1 calc R U . . .
C79 C 0.1799(5) 0.1609(4) 0.5889(3) 0.1166(15) Uani 1 1 d . . . . .
H79 H 0.187687 0.228272 0.609981 0.140 Uiso 1 1 calc R U . . .
C80 C 0.1519(5) 0.0906(5) 0.6170(3) 0.1251(15) Uani 1 1 d . . . . .
H80 H 0.140938 0.108712 0.656152 0.150 Uiso 1 1 calc R U . . .
C81 C 0.1419(4) -0.0030(5) 0.5851(3) 0.1171(14) Uani 1 1 d . . . . .
H81 H 0.124328 -0.052515 0.602469 0.141 Uiso 1 1 calc R U . . .
C82 C 0.1559(4) -0.0306(3) 0.5279(3) 0.0969(11) Uani 1 1 d . . . . .
H82 H 0.147300 -0.098060 0.506923 0.116 Uiso 1 1 calc R U . . .
C83 C 0.1979(5) 0.0122(5) 0.4406(3) 0.1244(18) Uani 1 1 d . . . . .
H83A H 0.126096 0.025543 0.416441 0.187 Uiso 1 1 calc R U . . .
H83B H 0.207274 -0.057609 0.427465 0.187 Uiso 1 1 calc R U . . .
H83C H 0.270588 0.050579 0.437355 0.187 Uiso 1 1 calc R U . . .
C84 C 0.1908(3) 0.9793(3) 0.78561(19) 0.0692(13) Uani 0.622(5) 1 d DG U P B 1
C85 C 0.1918(4) 1.0197(4) 0.8444(2) 0.0834(16) Uani 0.622(5) 1 d G U P B 1
H85 H 0.117118 1.026293 0.858076 0.100 Uiso 0.622(5) 1 calc R U P B 1
C86 C 0.3019(5) 1.0504(4) 0.88321(16) 0.115(2) Uani 0.622(5) 1 d G U P B 1
H86 H 0.302627 1.077964 0.923394 0.138 Uiso 0.622(5) 1 calc R U P B 1
C87 C 0.4111(3) 1.0406(4) 0.8632(2) 0.0889(18) Uani 0.622(5) 1 d G U P B 1
H87 H 0.486462 1.061620 0.889728 0.107 Uiso 0.622(5) 1 calc R U P B 1
C88 C 0.4102(3) 1.0002(4) 0.8044(2) 0.0847(18) Uani 0.622(5) 1 d G U P B 1
H88 H 0.484789 0.993605 0.790743 0.102 Uiso 0.622(5) 1 calc R U P B 1
C89 C 0.3000(4) 0.9695(3) 0.76561(16) 0.0642(14) Uani 0.622(5) 1 d G U P B 1
H89 H 0.299280 0.941933 0.725424 0.077 Uiso 0.622(5) 1 calc R U P B 1
C90 C 0.0718(6) 0.9455(5) 0.7488(4) 0.092(2) Uani 0.622(5) 1 d D U P B 1
H90A H 0.009376 0.949644 0.772896 0.138 Uiso 0.622(5) 1 calc R U P B 1
H90B H 0.070404 0.877436 0.725497 0.138 Uiso 0.622(5) 1 calc R U P B 1
H90C H 0.055236 0.986439 0.722994 0.138 Uiso 0.622(5) 1 calc R U P B 1
C91 C 0.3258(5) 1.0096(5) 0.8063(4) 0.0738(18) Uani 0.378(5) 1 d DG U P B 2
C96 C 0.2407(7) 0.9603(6) 0.7569(3) 0.078(2) Uani 0.378(5) 1 d DG U P B 2
H96 H 0.265513 0.938687 0.720480 0.094 Uiso 0.378(5) 1 calc R U P B 2
C95 C 0.1191(7) 0.9428(6) 0.7606(3) 0.092(3) Uani 0.378(5) 1 d G U P B 2
H95 H 0.060946 0.909150 0.726777 0.110 Uiso 0.378(5) 1 calc R U P B 2
C94 C 0.0828(5) 0.9745(5) 0.8138(4) 0.074(2) Uani 0.378(5) 1 d G U P B 2
H94 H -0.000267 0.962499 0.816368 0.089 Uiso 0.378(5) 1 calc R U P B 2
C93 C 0.1679(7) 1.0237(7) 0.8633(3) 0.101(3) Uani 0.378(5) 1 d G U P B 2
H93 H 0.143086 1.045386 0.899662 0.122 Uiso 0.378(5) 1 calc R U P B 2
C92 C 0.2895(6) 1.0413(7) 0.8596(3) 0.091(2) Uani 0.378(5) 1 d DG U P B 2
H92 H 0.347654 1.074925 0.893366 0.110 Uiso 0.378(5) 1 calc R U P B 2
C97 C 0.4593(10) 1.0285(12) 0.8097(8) 0.125(4) Uani 0.378(5) 1 d D U P B 2
H97A H 0.489226 0.969064 0.788101 0.188 Uiso 0.378(5) 1 calc R U P B 2
H97B H 0.500777 1.047549 0.850357 0.188 Uiso 0.378(5) 1 calc R U P B 2
H97C H 0.475989 1.081364 0.792869 0.188 Uiso 0.378(5) 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
Pr1 O1 2.2102(15) . ?
Pr1 O2 2.2024(14) . ?
Pr1 O3 2.2069(14) . ?
Pr1 O4 2.6076(17) . ?
Pr1 O5 2.5771(16) . ?
Pr1 O6 2.6040(18) . ?
Si1 O1 1.5906(16) . ?
Si1 C12 1.901(2) . ?
Si1 C13 1.884(2) . ?
Si1 C19 1.877(2) . ?
Si2 O2 1.5929(15) . ?
Si2 C30 1.897(2) . ?
Si2 C31 1.887(2) . ?
Si2 C37 1.889(2) . ?
Si3 O3 1.5908(15) . ?
Si3 C48 1.895(2) . ?
Si3 C49 1.887(2) . ?
Si3 C55 1.884(2) . ?
O4 C61 1.439(4) . ?
O4 C64 1.440(4) . ?
O5 C65 1.437(3) . ?
O5 C68 1.431(3) . ?
O6 C69 1.475(6) . ?
O6 C72 1.441(9) . ?
O6 C73 1.458(6) . ?
O6 C76 1.438(9) . ?
C1 C2 1.391(3) . ?
C1 C6 1.398(3) . ?
C1 C7 1.489(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.399(3) . ?
C3 C25 1.490(3) . ?
C4 C5 1.399(3) . ?
C5 C6 1.392(3) . ?
C5 C43 1.495(3) . ?
C7 C8 1.401(3) . ?
C7 C12 1.407(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.374(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.405(3) . ?
C13 C14 1.385(4) . ?
C13 C18 1.398(3) . ?
C14 C15 1.385(4) . ?
C15 C16 1.383(5) . ?
C16 C17 1.364(5) . ?
C17 C18 1.388(4) . ?
C19 C20 1.401(4) . ?
C19 C24 1.393(4) . ?
C20 C21 1.384(4) . ?
C21 C22 1.361(5) . ?
C22 C23 1.374(5) . ?
C23 C24 1.394(4) . ?
C25 C26 1.403(3) . ?
C25 C30 1.407(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.372(4) . ?
C28 C29 1.390(3) . ?
C29 C30 1.402(3) . ?
C31 C32 1.395(4) . ?
C31 C36 1.389(3) . ?
C32 C33 1.385(4) . ?
C33 C34 1.383(5) . ?
C34 C35 1.367(4) . ?
C35 C36 1.392(4) . ?
C37 C38 1.403(3) . ?
C37 C42 1.396(3) . ?
C38 C39 1.385(4) . ?
C39 C40 1.386(4) . ?
C40 C41 1.384(4) . ?
C41 C42 1.388(4) . ?
C43 C44 1.394(3) . ?
C43 C48 1.420(3) . ?
C44 C45 1.386(4) . ?
C45 C46 1.380(4) . ?
C46 C47 1.391(4) . ?
C47 C48 1.400(3) . ?
C49 C50 1.394(3) . ?
C49 C54 1.396(4) . ?
C50 C51 1.393(4) . ?
C51 C52 1.380(5) . ?
C52 C53 1.373(5) . ?
C53 C54 1.391(4) . ?
C55 C56 1.396(3) . ?
C55 C60 1.389(3) . ?
C56 C57 1.384(4) . ?
C57 C58 1.377(5) . ?
C58 C59 1.376(5) . ?
C59 C60 1.394(4) . ?
C61 C62 1.480(5) . ?
C62 C63 1.508(6) . ?
C63 C64 1.516(5) . ?
C65 C66 1.450(4) . ?
C66 C67 1.453(5) . ?
C67 C68 1.436(5) . ?
C69 C70 1.535(11) . ?
C70 C71 1.548(12) . ?
C71 C72 1.553(11) . ?
C73 C74 1.526(10) . ?
C74 C75 1.522(12) . ?
C75 C76 1.543(11) . ?
C77 C78 1.381(6) . ?
C77 C82 1.382(7) . ?
C77 C83 1.462(7) . ?
C78 C79 1.346(8) . ?
C79 C80 1.416(9) . ?
C80 C81 1.337(8) . ?
C81 C82 1.380(8) . ?
C84 C85 1.3900 . ?
C84 C89 1.3900 . ?
C84 C90 1.450(7) . ?
C85 C86 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C91 C96 1.3900 . ?
C91 C92 1.3900 . ?
C91 C97 1.487(10) . ?
C96 C95 1.3900 . ?
C95 C94 1.3900 . ?
C94 C93 1.3900 . ?
C93 C92 1.3900 . ?

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 O4 87.62(6) . . ?
O1 Pr1 O5 85.67(6) . . ?
O1 Pr1 O6 157.80(6) . . ?
O2 Pr1 O1 102.72(6) . . ?
O2 Pr1 O3 100.06(6) . . ?
O2 Pr1 O4 164.14(6) . . ?
O2 Pr1 O5 90.02(5) . . ?
O2 Pr1 O6 88.90(6) . . ?
O3 Pr1 O1 110.74(6) . . ?
O3 Pr1 O4 87.17(6) . . ?
O3 Pr1 O5 157.97(6) . . ?
O3 Pr1 O6 85.24(6) . . ?
O5 Pr1 O4 78.68(6) . . ?
O5 Pr1 O6 75.35(6) . . ?
O6 Pr1 O4 77.57(7) . . ?
O1 Si1 C12 113.72(9) . . ?
O1 Si1 C13 109.38(10) . . ?
O1 Si1 C19 109.77(10) . . ?
C13 Si1 C12 105.03(10) . . ?
C19 Si1 C12 108.90(10) . . ?
C19 Si1 C13 109.91(11) . . ?
O2 Si2 C30 113.86(9) . . ?
O2 Si2 C31 108.45(9) . . ?
O2 Si2 C37 110.47(10) . . ?
C31 Si2 C30 106.75(10) . . ?
C31 Si2 C37 108.61(10) . . ?
C37 Si2 C30 108.53(10) . . ?
O3 Si3 C48 112.01(9) . . ?
O3 Si3 C49 109.26(9) . . ?
O3 Si3 C55 112.26(10) . . ?
C49 Si3 C48 109.85(10) . . ?
C55 Si3 C48 108.08(10) . . ?
C55 Si3 C49 105.13(10) . . ?
Si1 O1 Pr1 178.49(10) . . ?
Si2 O2 Pr1 178.01(10) . . ?
Si3 O3 Pr1 175.92(10) . . ?
C61 O4 Pr1 127.35(17) . . ?
C61 O4 C64 107.7(2) . . ?
C64 O4 Pr1 122.89(19) . . ?
C65 O5 Pr1 121.80(16) . . ?
C68 O5 Pr1 125.43(15) . . ?
C68 O5 C65 107.6(2) . . ?
C69 O6 Pr1 130.0(3) . . ?
C72 O6 Pr1 119.8(5) . . ?
C72 O6 C69 109.3(5) . . ?
C73 O6 Pr1 122.1(3) . . ?
C76 O6 Pr1 123.4(5) . . ?
C76 O6 C73 108.4(5) . . ?
C2 C1 C6 119.01(19) . . ?
C2 C1 C7 120.48(18) . . ?
C6 C1 C7 120.36(18) . . ?
C1 C2 C3 120.89(19) . . ?
C2 C3 C4 119.26(19) . . ?
C2 C3 C25 119.81(18) . . ?
C4 C3 C25 120.87(19) . . ?
C3 C4 C5 120.64(19) . . ?
C4 C5 C43 121.08(19) . . ?
C6 C5 C4 118.87(18) . . ?
C6 C5 C43 119.98(19) . . ?
C5 C6 C1 121.22(19) . . ?
C8 C7 C1 116.92(19) . . ?
C8 C7 C12 120.0(2) . . ?
C12 C7 C1 123.05(18) . . ?
C9 C8 C7 121.2(2) . . ?
C10 C9 C8 119.7(2) . . ?
C9 C10 C11 119.7(2) . . ?
C10 C11 C12 122.3(2) . . ?
C7 C12 Si1 125.25(16) . . ?
C11 C12 Si1 117.63(16) . . ?
C11 C12 C7 117.1(2) . . ?
C14 C13 Si1 119.84(18) . . ?
C14 C13 C18 116.8(2) . . ?
C18 C13 Si1 123.00(19) . . ?
C15 C14 C13 122.2(3) . . ?
C16 C15 C14 119.3(3) . . ?
C17 C16 C15 120.2(3) . . ?
C16 C17 C18 120.0(3) . . ?
C17 C18 C13 121.5(3) . . ?
C20 C19 Si1 123.1(2) . . ?
C24 C19 Si1 120.21(19) . . ?
C24 C19 C20 116.6(2) . . ?
C21 C20 C19 121.1(3) . . ?
C22 C21 C20 121.1(3) . . ?
C21 C22 C23 119.5(3) . . ?
C22 C23 C24 119.9(3) . . ?
C19 C24 C23 121.7(3) . . ?
C26 C25 C3 117.56(19) . . ?
C26 C25 C30 119.7(2) . . ?
C30 C25 C3 122.70(18) . . ?
C27 C26 C25 121.3(2) . . ?
C28 C27 C26 119.6(2) . . ?
C27 C28 C29 119.8(2) . . ?
C28 C29 C30 122.3(2) . . ?
C25 C30 Si2 125.31(16) . . ?
C29 C30 Si2 117.38(17) . . ?
C29 C30 C25 117.29(19) . . ?
C32 C31 Si2 121.90(18) . . ?
C36 C31 Si2 120.92(18) . . ?
C36 C31 C32 116.6(2) . . ?
C33 C32 C31 121.9(3) . . ?
C34 C33 C32 120.0(3) . . ?
C35 C34 C33 119.4(3) . . ?
C34 C35 C36 120.4(3) . . ?
C31 C36 C35 121.7(2) . . ?
C38 C37 Si2 122.82(18) . . ?
C42 C37 Si2 119.88(18) . . ?
C42 C37 C38 117.2(2) . . ?
C39 C38 C37 121.3(2) . . ?
C38 C39 C40 120.3(3) . . ?
C41 C40 C39 119.5(3) . . ?
C40 C41 C42 120.0(3) . . ?
C41 C42 C37 121.6(2) . . ?
C44 C43 C5 117.1(2) . . ?
C44 C43 C48 119.7(2) . . ?
C48 C43 C5 123.16(19) . . ?
C45 C44 C43 121.5(2) . . ?
C46 C45 C44 119.5(2) . . ?
C45 C46 C47 119.7(2) . . ?
C46 C47 C48 122.3(2) . . ?
C43 C48 Si3 123.51(15) . . ?
C47 C48 Si3 119.17(18) . . ?
C47 C48 C43 117.2(2) . . ?
C50 C49 Si3 123.61(19) . . ?
C50 C49 C54 116.5(2) . . ?
C54 C49 Si3 119.38(18) . . ?
C51 C50 C49 121.7(3) . . ?
C52 C51 C50 120.2(3) . . ?
C53 C52 C51 119.5(3) . . ?
C52 C53 C54 120.1(3) . . ?
C53 C54 C49 122.0(3) . . ?
C56 C55 Si3 119.94(18) . . ?
C60 C55 Si3 122.48(18) . . ?
C60 C55 C56 117.6(2) . . ?
C57 C56 C55 121.2(3) . . ?
C58 C57 C56 120.2(3) . . ?
C59 C58 C57 120.0(2) . . ?
C58 C59 C60 119.7(3) . . ?
C55 C60 C59 121.4(2) . . ?
O4 C61 C62 105.2(3) . . ?
C61 C62 C63 103.2(3) . . ?
C62 C63 C64 104.4(3) . . ?
O4 C64 C63 106.7(3) . . ?
O5 C65 C66 108.4(3) . . ?
C65 C66 C67 106.2(3) . . ?
C68 C67 C66 108.4(3) . . ?
O5 C68 C67 108.1(3) . . ?
O6 C69 C70 99.2(7) . . ?
C69 C70 C71 95.0(10) . . ?
C70 C71 C72 96.6(10) . . ?
O6 C72 C71 102.3(9) . . ?
O6 C73 C74 104.5(7) . . ?
C75 C74 C73 96.9(10) . . ?
C74 C75 C76 101.8(11) . . ?
O6 C76 C75 104.2(8) . . ?
C78 C77 C82 117.7(5) . . ?
C78 C77 C83 120.4(5) . . ?
C82 C77 C83 121.9(5) . . ?
C79 C78 C77 120.5(6) . . ?
C78 C79 C80 122.5(6) . . ?
C81 C80 C79 115.9(7) . . ?
C80 C81 C82 122.8(7) . . ?
C81 C82 C77 120.6(5) . . ?
C85 C84 C89 120.0 . . ?
C85 C84 C90 116.1(5) . . ?
C89 C84 C90 123.8(5) . . ?
C86 C85 C84 120.0 . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C88 C89 C84 120.0 . . ?
C96 C91 C92 120.0 . . ?
C96 C91 C97 126.1(7) . . ?
C92 C91 C97 113.8(8) . . ?
C95 C96 C91 120.0 . . ?
C94 C95 C96 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C93 C92 C91 120.0 . . ?

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 -132.4(3) . . . . ?
Pr1 O4 C64 C63 151.0(2) . . . . ?
Pr1 O5 C65 C66 167.2(2) . . . . ?
Pr1 O5 C68 C67 -163.0(3) . . . . ?
Pr1 O6 C69 C70 140.4(5) . . . . ?
Pr1 O6 C72 C71 -178.7(7) . . . . ?
Pr1 O6 C73 C74 178.6(7) . . . . ?
Pr1 O6 C76 C75 -147.8(6) . . . . ?
Si1 C13 C14 C15 173.0(3) . . . . ?
Si1 C13 C18 C17 -172.3(2) . . . . ?
Si1 C19 C20 C21 -177.2(2) . . . . ?
Si1 C19 C24 C23 176.3(2) . . . . ?
Si2 C31 C32 C33 171.7(2) . . . . ?
Si2 C31 C36 C35 -171.89(19) . . . . ?
Si2 C37 C38 C39 -176.8(2) . . . . ?
Si2 C37 C42 C41 176.7(2) . . . . ?
Si3 C49 C50 C51 172.7(2) . . . . ?
Si3 C49 C54 C53 -172.1(2) . . . . ?
Si3 C55 C56 C57 -178.5(2) . . . . ?
Si3 C55 C60 C59 178.19(19) . . . . ?
O1 Si1 C13 C14 -71.7(2) . . . . ?
O1 Si1 C13 C18 101.1(2) . . . . ?
O1 Si1 C19 C20 -171.04(19) . . . . ?
O1 Si1 C19 C24 12.7(2) . . . . ?
O2 Si2 C30 C25 -30.8(2) . . . . ?
O2 Si2 C30 C29 147.99(18) . . . . ?
O2 Si2 C31 C32 -78.4(2) . . . . ?
O2 Si2 C31 C36 92.23(19) . . . . ?
O2 Si2 C37 C38 -171.43(18) . . . . ?
O2 Si2 C37 C42 12.1(2) . . . . ?
O3 Si3 C48 C43 -38.8(2) . . . . ?
O3 Si3 C48 C47 137.19(18) . . . . ?
O3 Si3 C49 C50 -77.2(2) . . . . ?
O3 Si3 C49 C54 94.4(2) . . . . ?
O3 Si3 C55 C56 174.27(18) . . . . ?
O3 Si3 C55 C60 -3.8(2) . . . . ?
O4 C61 C62 C63 -36.1(4) . . . . ?
O5 C65 C66 C67 -10.0(5) . . . . ?
O6 C69 C70 C71 53.2(11) . . . . ?
O6 C73 C74 C75 -44.4(13) . . . . ?
C1 C2 C3 C4 -1.9(3) . . . . ?
C1 C2 C3 C25 -179.18(18) . . . . ?
C1 C7 C8 C9 -175.7(2) . . . . ?
C1 C7 C12 Si1 -6.3(3) . . . . ?
C1 C7 C12 C11 175.90(19) . . . . ?
C2 C1 C6 C5 2.3(3) . . . . ?
C2 C1 C7 C8 -52.8(3) . . . . ?
C2 C1 C7 C12 129.4(2) . . . . ?
C2 C3 C4 C5 3.9(3) . . . . ?
C2 C3 C25 C26 120.7(2) . . . . ?
C2 C3 C25 C30 -57.0(3) . . . . ?
C3 C4 C5 C6 -2.8(3) . . . . ?
C3 C4 C5 C43 -179.77(18) . . . . ?
C3 C25 C26 C27 -175.6(2) . . . . ?
C3 C25 C30 Si2 -5.7(3) . . . . ?
C3 C25 C30 C29 175.6(2) . . . . ?
C4 C3 C25 C26 -56.5(3) . . . . ?
C4 C3 C25 C30 125.8(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C43 C44 127.6(2) . . . . ?
C4 C5 C43 C48 -52.2(3) . . . . ?
C5 C43 C44 C45 -179.0(2) . . . . ?
C5 C43 C48 Si3 -6.6(3) . . . . ?
C5 C43 C48 C47 177.3(2) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C1 C7 C8 122.6(2) . . . . ?
C6 C1 C7 C12 -55.1(3) . . . . ?
C6 C5 C43 C44 -49.4(3) . . . . ?
C6 C5 C43 C48 130.8(2) . . . . ?
C7 C1 C2 C3 174.37(18) . . . . ?
C7 C1 C6 C5 -173.23(18) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C7 C12 Si1 176.00(16) . . . . ?
C8 C7 C12 C11 -1.8(3) . . . . ?
C8 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C11 C12 Si1 -177.8(2) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C12 Si1 C13 C14 50.7(2) . . . . ?
C12 Si1 C13 C18 -136.5(2) . . . . ?
C12 Si1 C19 C20 63.9(2) . . . . ?
C12 Si1 C19 C24 -112.43(19) . . . . ?
C12 C7 C8 C9 2.1(3) . . . . ?
C13 Si1 C19 C20 -50.7(2) . . . . ?
C13 Si1 C19 C24 133.01(19) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C16 C17 C18 C13 -0.7(5) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C19 Si1 C13 C14 167.7(2) . . . . ?
C19 Si1 C13 C18 -19.5(2) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C19 1.0(4) . . . . ?
C24 C19 C20 C21 -0.8(4) . . . . ?
C25 C3 C4 C5 -178.86(18) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C25 C30 Si2 176.64(17) . . . . ?
C26 C25 C30 C29 -2.1(3) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C28 C29 C30 Si2 -178.3(2) . . . . ?
C28 C29 C30 C25 0.6(4) . . . . ?
C30 Si2 C31 C32 44.7(2) . . . . ?
C30 Si2 C31 C36 -144.70(18) . . . . ?
C30 Si2 C37 C38 63.1(2) . . . . ?
C30 Si2 C37 C42 -113.39(19) . . . . ?
C30 C25 C26 C27 2.2(3) . . . . ?
C31 Si2 C30 C25 -150.42(19) . . . . ?
C31 Si2 C30 C29 28.4(2) . . . . ?
C31 Si2 C37 C38 -52.6(2) . . . . ?
C31 Si2 C37 C42 130.92(18) . . . . ?
C31 C32 C33 C34 -0.2(5) . . . . ?
C32 C31 C36 C35 -0.8(4) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C36 C31 C32 C33 0.7(4) . . . . ?
C37 Si2 C30 C25 92.7(2) . . . . ?
C37 Si2 C30 C29 -88.5(2) . . . . ?
C37 Si2 C31 C32 161.5(2) . . . . ?
C37 Si2 C31 C36 -27.9(2) . . . . ?
C37 C38 C39 C40 0.3(4) . . . . ?
C38 C37 C42 C41 0.1(4) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C39 C40 C41 C42 0.3(5) . . . . ?
C40 C41 C42 C37 -0.1(4) . . . . ?
C42 C37 C38 C39 -0.2(4) . . . . ?
C43 C5 C6 C1 176.69(18) . . . . ?
C43 C44 C45 C46 1.3(4) . . . . ?
C44 C43 C48 Si3 173.62(17) . . . . ?
C44 C43 C48 C47 -2.5(3) . . . . ?
C44 C45 C46 C47 -1.8(4) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C46 C47 C48 Si3 -174.2(2) . . . . ?
C46 C47 C48 C43 2.0(4) . . . . ?
C48 Si3 C49 C50 46.0(2) . . . . ?
C48 Si3 C49 C54 -142.37(18) . . . . ?
C48 Si3 C55 C56 50.2(2) . . . . ?
C48 Si3 C55 C60 -127.83(19) . . . . ?
C48 C43 C44 C45 0.9(4) . . . . ?
C49 Si3 C48 C43 -160.44(17) . . . . ?
C49 Si3 C48 C47 15.6(2) . . . . ?
C49 Si3 C55 C56 -67.0(2) . . . . ?
C49 Si3 C55 C60 114.9(2) . . . . ?
C49 C50 C51 C52 -0.9(5) . . . . ?
C50 C49 C54 C53 0.1(4) . . . . ?
C50 C51 C52 C53 -0.1(5) . . . . ?
C51 C52 C53 C54 1.0(5) . . . . ?
C52 C53 C54 C49 -1.0(4) . . . . ?
C54 C49 C50 C51 0.9(4) . . . . ?
C55 Si3 C48 C43 85.37(19) . . . . ?
C55 Si3 C48 C47 -98.63(19) . . . . ?
C55 Si3 C49 C50 162.1(2) . . . . ?
C55 Si3 C49 C54 -26.3(2) . . . . ?
C55 C56 C57 C58 0.1(4) . . . . ?
C56 C55 C60 C59 0.1(4) . . . . ?
C56 C57 C58 C59 0.4(4) . . . . ?
C57 C58 C59 C60 -0.7(4) . . . . ?
C58 C59 C60 C55 0.4(4) . . . . ?
C60 C55 C56 C57 -0.3(4) . . . . ?
C61 O4 C64 C63 -13.9(4) . . . . ?
C61 C62 C63 C64 27.0(4) . . . . ?
C62 C63 C64 O4 -8.6(4) . . . . ?
C64 O4 C61 C62 31.6(4) . . . . ?
C65 O5 C68 C67 -8.3(5) . . . . ?
C65 C66 C67 C68 4.8(6) . . . . ?
C66 C67 C68 O5 2.1(6) . . . . ?
C68 O5 C65 C66 11.4(4) . . . . ?
C69 O6 C72 C71 -8.2(10) . . . . ?
C69 C70 C71 C72 -57.6(13) . . . . ?
C70 C71 C72 O6 41.4(13) . . . . ?
C72 O6 C69 C70 -28.8(9) . . . . ?
C73 O6 C76 C75 5.1(9) . . . . ?
C73 C74 C75 C76 46.4(15) . . . . ?
C74 C75 C76 O6 -33.5(13) . . . . ?
C76 O6 C73 C74 25.3(10) . . . . ?
C77 C78 C79 C80 1.6(8) . . . . ?
C78 C77 C82 C81 0.9(6) . . . . ?
C78 C79 C80 C81 -0.1(8) . . . . ?
C79 C80 C81 C82 -0.9(8) . . . . ?
C80 C81 C82 C77 0.5(8) . . . . ?
C82 C77 C78 C79 -1.9(6) . . . . ?
C83 C77 C78 C79 179.0(5) . . . . ?
C83 C77 C82 C81 180.0(4) . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C84 C89 C88 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C89 0.0 . . . . ?
C87 C88 C89 C84 0.0 . . . . ?
C89 C84 C85 C86 0.0 . . . . ?
C90 C84 C85 C86 177.4(5) . . . . ?
C90 C84 C89 C88 -177.2(5) . . . . ?
C91 C96 C95 C94 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C94 C93 C92 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C97 C91 C96 C95 176.2(11) . . . . ?
C97 C91 C92 C93 -176.7(9) . . . . ?

_olex2_date_sample_data_collection 2023-03-09
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.166
_oxdiff_exptl_absorpt_empirical_full_min 0.860
####################################################################### 
# 
# 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_ah543
_database_code_depnum_ccdc_archive 'CCDC 2296835'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H84 Ce O10 Si4, 0.5(C20 H40 K O5), 0.5(C24 H48 K0.949 O6), 2.7[C4H8O]'
_chemical_formula_sum            'C88 H128 Ce K O15.50 Si4'
_chemical_formula_weight         1725.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C88 H128 O15.5 Si4 K1 Ce1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'

_cell_length_a                   14.87393(16)
_cell_length_b                   14.87393(16)
_cell_length_c                   55.4259(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10619.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35991
_cell_measurement_temperature    200.00(11)
_cell_measurement_theta_max      72.3610
_cell_measurement_theta_min      3.1220
_shelx_estimated_absorpt_T_max   0.425
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    4.508
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 -2 0.1811
1 1 2 0.2158
1 1 -1 0.2198
2 2 -1 0.2214
-2 -2 1 0.1886
0 1 0 0.2105
0 1 1 0.2025
0 2 -1 0.2122
0 1 2 0.1924
0 -1 -1 0.2025
0 -2 1 0.2057
0 0 1 0.1149
-1 2 2 0.1761
-1 2 0 0.1705
-1 2 -1 0.1747
1 -1 -1 0.1275
1 -1 0 0.1296
1 -1 1 0.1328
1 -1 2 0.1308
-1 1 1 0.1459
-1 1 0 0.1463
-2 2 -1 0.1450
-1 1 -1 0.1459
-1 1 -2 0.1456
2 -1 -2 0.1601
1 0 2 0.1854
-2 0 1 0.1738
2 0 -1 0.1954
7 -2 -22 0.1636
-5 -1 -27 0.1497
2 2 34 0.1322
-2 2 35 0.1198
-5 2 30 0.1276
5 2 -24 0.1810
-1 -4 -30 0.1422
-3 0 33 0.1275
-2 1 35 0.1151
0 3 33 0.1338
-1 -3 33 0.1251
1 -5 -29 0.1343
0 6 -24 0.1934
-1 4 32 0.1336
1 -2 -35 0.1083
-5 8 -20 0.1592
4 -6 29 0.1138
6 -9 3 0.1488
3 -5 -30 0.1214
-4 7 26 0.1389
-6 5 -27 0.1318
-4 5 30 0.1214
4 -3 33 0.1182
6 -6 -26 0.1178
-5 0 -30 0.1311
-10 3 0 0.1646
-5 3 30 0.1202
-8 9 1 0.1403
-6 7 -22 0.1408

_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.277
_exptl_crystal_size_min          0.229
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0028 -0.9972 -2.0303 0.1249 -0.1585 -0.0735
1.0028 0.9972 2.0303 -0.1249 0.1585 0.0735
1.0016 1.0018 -0.9694 -0.1434 0.1522 -0.0076
2.0037 2.0020 -0.9389 -0.2806 0.3064 0.0117
-2.0037 -2.0020 0.9389 0.2806 -0.3064 -0.0117
-0.0007 1.0006 0.0151 -0.1115 0.0372 0.0222
-0.0003 0.9991 1.0150 -0.1053 0.0393 0.0493
-0.0018 2.0028 -0.9696 -0.2291 0.0723 0.0174
0.0000 0.9976 2.0149 -0.0992 0.0414 0.0763
0.0003 -0.9991 -1.0150 0.1053 -0.0393 -0.0493
0.0018 -2.0028 0.9696 0.2291 -0.0723 -0.0174
0.0004 -0.0015 0.9999 0.0062 0.0021 0.0270
-1.0034 1.9986 2.0146 -0.1849 -0.0384 0.1013
-1.0042 2.0016 0.0149 -0.1972 -0.0426 0.0473
-1.0046 2.0031 -0.9850 -0.2034 -0.0447 0.0202
1.0031 -0.9995 -0.9996 0.0796 0.0778 -0.0521
1.0035 -1.0010 0.0003 0.0857 0.0798 -0.0251
1.0039 -1.0025 1.0001 0.0919 0.0819 0.0020
1.0043 -1.0040 2.0000 0.0981 0.0840 0.0290
-1.0031 0.9995 0.9996 -0.0796 -0.0778 0.0521
-1.0035 1.0010 -0.0003 -0.0857 -0.0798 0.0251
-2.0074 2.0035 -1.0004 -0.1777 -0.1618 0.0231
-1.0039 1.0025 -1.0001 -0.0919 -0.0819 -0.0020
-1.0043 1.0040 -2.0000 -0.0981 -0.0840 -0.0290
2.0055 -0.9983 -1.9841 0.0477 0.1927 -0.0820
1.0035 -0.0034 2.0151 -0.0134 0.1212 0.0512
-2.0051 -0.0008 0.9691 0.0576 -0.2320 0.0327
2.0051 0.0008 -0.9691 -0.0576 0.2320 -0.0327
7.2232 -1.6439 -22.3526 -0.1371 0.7348 -0.6643
-4.6108 -1.4683 -27.0887 0.1201 -0.6499 -0.7505
1.5117 1.9803 33.5037 -0.0588 0.3207 0.9453
-1.8668 2.1960 34.8704 0.0125 -0.0627 0.9980
-5.1647 2.0485 30.3234 0.0867 -0.4626 0.8823
4.8836 2.2238 -23.6802 -0.5161 0.6029 -0.6084
-1.0102 -3.8969 -30.3389 0.2786 -0.3269 -0.9031
-3.4743 -0.0370 32.6874 0.2899 -0.3380 0.8954
-2.2983 1.2737 34.9327 0.1268 -0.1472 0.9809
0.1948 3.3715 32.7124 -0.1847 0.2172 0.9585
-0.8103 -2.6614 33.3183 0.5176 -0.1235 0.8466
1.4497 -5.3555 -29.4635 0.3831 -0.0923 -0.9191
0.1696 6.1899 -23.7581 -0.8372 0.2003 -0.5088
-1.4269 4.1317 32.3947 -0.2296 0.0555 0.9717
1.2916 -1.7205 -35.3416 -0.0535 0.0123 -0.9985
-5.2686 7.9481 -19.6271 -0.8682 -0.3603 -0.3411
3.7262 -5.5495 29.1228 0.6975 0.2896 0.6555
6.2137 -9.4679 3.1359 0.9144 0.3792 -0.1415
3.4061 -5.3382 -29.8186 0.3285 0.1360 -0.9347
-4.1907 6.5187 26.2535 -0.4614 -0.1911 0.8664
-5.9393 4.7752 -27.2428 -0.5428 -0.5727 -0.6143
-4.2884 4.8087 30.1385 -0.2448 -0.2580 0.9346
3.7163 -2.5511 33.0369 0.3869 0.4083 0.8268
5.5945 -5.9123 -26.1053 0.3584 0.3778 -0.8537
-4.6722 0.1718 -30.0406 -0.0789 -0.6022 -0.7945
-9.5200 3.3523 -0.1866 -0.1294 -0.9867 0.0988
-5.4812 3.3870 29.5043 -0.0593 -0.4515 0.8903
-7.5915 8.9658 0.6193 -0.8003 -0.5508 0.2367
-6.2009 6.9270 -22.0908 -0.7451 -0.5123 -0.4271

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            86994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.678
_diffrn_reflns_theta_min         3.189
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -15.00   1.00    1.50    --  -43.01 113.00  27.00   53
  2  ω    -90.00  32.00   1.00    1.50    --  -43.01  17.00 -77.00  122
  3  ω    117.00 162.00   1.00    6.00    --  103.49  17.00 -77.00   45
  4  ω     62.00  87.00   1.00    6.00    --  103.49 -17.00 113.00   25
  5  ω    132.00 158.00   1.00    6.00    --  103.49 110.00  90.00   26
  6  ω     77.00 139.00   1.00    6.00    --  103.49 157.00 159.00   62
  7  ω    139.00 165.00   1.00    6.00    --  103.49 113.00  27.00   26
  8  ω     97.00 174.00   1.00    6.00    --  103.49 128.00 -21.00   77
  9  ω     69.00  94.00   1.00    6.00    --  103.49-113.00 -64.00   25
 10  ω    109.00 134.00   1.00    6.00    --  103.49 138.00 -46.00   25
 11  ω     71.00  97.00   1.00    6.00    --  103.49  17.00 -77.00   26
 12  ω    -42.00 -15.00   1.00    1.50    --  -43.01 -57.00   0.00   27
 13  ω    -44.00 -19.00   1.00    1.50    --  -43.01 -57.00 -60.00   25
 14  ω    -51.00 -26.00   1.00    1.50    --  -43.01 -57.00 -30.00   25
 15  ω     20.00  53.00   1.00    1.50    --   43.01  37.00   0.00   33
 16  ω     10.00  37.00   1.00    1.50    --   43.01  79.00  64.13   27
 17  ω     73.00  98.00   1.00    6.00    --  103.49  70.00  36.09   25
 18  ω     73.00  99.00   1.00    6.00    --  103.49  67.00  26.14   26
 19  ω     74.00 100.00   1.00    6.00    --  103.49  61.00  30.00   26
 20  ω     75.00 102.00   1.00    6.00    --  103.49  61.00  60.00   27
 21  ω     78.00 173.00   1.00    6.00    --  103.49  59.00  39.75   95
 22  ω     74.00 100.00   1.00    6.00    --  103.49  61.00   0.00   26
 23  ω     76.00 102.00   1.00    6.00    --  103.49  57.00  11.27   26
 24  ω     78.00 105.00   1.00    6.00    --  103.49  45.00   0.00   27
 25  ω     76.00 116.00   1.00    6.00    --  103.49  56.00  30.03   40
 26  ω     74.00 100.00   1.00    6.00    --  103.49  64.00  50.68   26
 27  ω     75.00 100.00   1.00    6.00    --  103.49  60.00 -10.06   25
 28  ω     77.00 121.00   1.00    6.00    --  103.49  60.00  12.54   44
 29  ω     80.00 107.00   1.00    6.00    --  103.49  47.00  10.13   27
 30  ω     73.00 100.00   1.00    6.00    --  103.49  69.00   5.70   27
 31  ω     77.00 159.00   1.00    6.00    --  103.49  61.00 -30.00   82
 32  ω     74.00  99.00   1.00    6.00    --  103.49  67.00  43.52   25
 33  ω     71.00 104.00   1.00    6.00    --  103.49-110.00  -4.00   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0257956000
_diffrn_orient_matrix_UB_12      -0.1115223000
_diffrn_orient_matrix_UB_13      0.0060002000
_diffrn_orient_matrix_UB_21      0.1167132000
_diffrn_orient_matrix_UB_22      0.0372398000
_diffrn_orient_matrix_UB_23      0.0021059000
_diffrn_orient_matrix_UB_31      -0.0032308000
_diffrn_orient_matrix_UB_32      0.0217965000
_diffrn_orient_matrix_UB_33      0.0270734000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                6906
_reflns_number_total             7038
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.071(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         7038
_refine_ls_number_restraints     551
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.082
_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)+(0.0731P)²+17.4658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1561
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.929(10)
 0.071(10)
2. 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
3. Restrained distances
 O6-C33 = O6-C30
 1.44 with sigma of 0.02
 C32-C31
 1.54 with sigma of 0.02
 C33-C32 = C31-C30
 1.53 with sigma of 0.02
 C26-C27 = C28-C29
 1.53 with sigma of 0.02
 O5-C26 = O5-C29
 1.44 with sigma of 0.02
 C27-C28
 1.54 with sigma of 0.02
 O6-C32 = O6-C31 = C33-C31 = C32-C30
 2.38 with sigma of 0.04
 O5-C27 = O5-C28 = C26-C28 = C27-C29
 2.38 with sigma of 0.04
 C15-C9 \\sim C12-C9 \\sim C11-C9 \\sim C14-C9 \\sim C10-C9 \\sim C13-C9
 with sigma of 0.02
 C14-C15 \\sim C15-C13
 with sigma of 0.02
 C10-C11 \\sim C11-C12
 with sigma of 0.02
 C32-C30 \\sim C33-C31
 with sigma of 0.04
 O6-C32 \\sim O6-C31
 with sigma of 0.04
 O6-C33 \\sim O6-C30
 with sigma of 0.02
 C33-C32 \\sim C32-C31 \\sim C31-C30
 with sigma of 0.02
 C26-C27 \\sim C27-C28 \\sim C28-C29
 with sigma of 0.02
 O5-C26 \\sim O5-C29
 with sigma of 0.02
 O5-C27 \\sim O5-C28
 with sigma of 0.04
 C27-C29 \\sim C26-C28
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O6 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O5 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O6, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
 Fixed Sof: O5(0.5) O6(0.333333) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5)
 H27A(0.5) H27B(0.5) C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5)
 C30(0.333333) H30A(0.333333) H30B(0.333333) C31(0.333333) H31A(0.333333)
 H31B(0.333333) C32(0.333333) H32A(0.333333) H32B(0.333333) C33(0.333333)
 H33A(0.333333) H33B(0.333333)
7.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25)
7.c Fitted pentagon refined as free rotating group:
 O7(C34,C35,C36,C37)
7.d Fitted hexagon refined as free rotating group:
 C20(C21,C22,C23,C24,C25)
7.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,
 H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.333333 0.666667 0.61533(2) 0.03908(17) Uani 1 3 d S T P . .
Si1 Si 0.18541(16) 0.79816(17) 0.59647(3) 0.0472(4) Uani 1 1 d . . . . .
Si2 Si 0.333333 0.666667 0.68391(5) 0.0614(7) Uani 1 3 d S T P . .
O1 O 0.2453(5) 0.7505(5) 0.60990(7) 0.0548(10) Uani 1 1 d . . . . .
O2 O 0.0734(4) 0.7148(4) 0.58491(9) 0.0596(11) Uani 1 1 d . . . . .
O3 O 0.1635(4) 0.8745(4) 0.61406(8) 0.0575(11) Uani 1 1 d . . . . .
O4 O 0.333333 0.666667 0.65530(14) 0.070(2) Uani 1 3 d S T P . .
C1 C 0.4235(5) 0.7635(5) 0.55624(11) 0.0398(12) Uani 1 1 d . . . . .
H1 H 0.484632 0.829796 0.556654 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3249(6) 0.7561(5) 0.55593(11) 0.0413(12) Uani 1 1 d . . . . .
C3 C 0.3215(5) 0.8553(5) 0.55419(11) 0.0433(11) Uani 1 1 d . . . . .
C4 C 0.3781(6) 0.9234(5) 0.53561(13) 0.0536(15) Uani 1 1 d . . . . .
H4 H 0.416686 0.905754 0.524898 0.064 Uiso 1 1 calc R U . . .
C5 C 0.3792(7) 1.0160(6) 0.53246(15) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.419535 1.062311 0.519944 0.083 Uiso 1 1 calc R U . . .
C6 C 0.3218(9) 1.0406(7) 0.54748(15) 0.077(2) Uani 1 1 d . . . . .
H6 H 0.320562 1.103250 0.545220 0.093 Uiso 1 1 calc R U . . .
C7 C 0.2658(7) 0.9738(6) 0.56595(14) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.227849 0.992792 0.576527 0.078 Uiso 1 1 calc R U . . .
C8 C 0.2627(5) 0.8802(5) 0.56971(12) 0.0474(12) Uani 1 1 d . . . . .
C9 C -0.0170(6) 0.6304(7) 0.59564(16) 0.0733(18) Uani 1 1 d D U . . .
C10 C -0.1094(11) 0.6309(15) 0.5841(3) 0.087(4) Uani 0.599(10) 1 d D U P A 1
H10A H -0.103865 0.698714 0.586657 0.131 Uiso 0.599(10) 1 calc R U P A 1
H10B H -0.173690 0.576618 0.591448 0.131 Uiso 0.599(10) 1 calc R U P A 1
H10C H -0.110232 0.617775 0.566755 0.131 Uiso 0.599(10) 1 calc R U P A 1
C11 C -0.0256(12) 0.6430(14) 0.6229(3) 0.095(4) Uani 0.599(10) 1 d D U P A 1
H11A H 0.021648 0.626146 0.631527 0.143 Uiso 0.599(10) 1 calc R U P A 1
H11B H -0.097086 0.595924 0.628201 0.143 Uiso 0.599(10) 1 calc R U P A 1
H11C H -0.007021 0.714784 0.626460 0.143 Uiso 0.599(10) 1 calc R U P A 1
C12 C -0.0129(15) 0.5329(11) 0.5918(4) 0.095(4) Uani 0.599(10) 1 d D U P A 1
H12A H -0.019303 0.516592 0.574495 0.143 Uiso 0.599(10) 1 calc R U P A 1
H12B H -0.070064 0.475561 0.600512 0.143 Uiso 0.599(10) 1 calc R U P A 1
H12C H 0.053445 0.542659 0.597737 0.143 Uiso 0.599(10) 1 calc R U P A 1
C13 C -0.0721(17) 0.566(2) 0.5733(4) 0.094(5) Uani 0.401(10) 1 d D U P A 2
H13A H -0.102772 0.600085 0.564107 0.141 Uiso 0.401(10) 1 calc R U P A 2
H13B H -0.126849 0.496580 0.578245 0.141 Uiso 0.401(10) 1 calc R U P A 2
H13C H -0.021733 0.559141 0.563090 0.141 Uiso 0.401(10) 1 calc R U P A 2
C14 C -0.0846(16) 0.6737(18) 0.6035(5) 0.080(4) Uani 0.401(10) 1 d D U P A 2
H14A H -0.065652 0.701129 0.619974 0.120 Uiso 0.401(10) 1 calc R U P A 2
H14B H -0.157562 0.618567 0.603214 0.120 Uiso 0.401(10) 1 calc R U P A 2
H14C H -0.074670 0.729668 0.592577 0.120 Uiso 0.401(10) 1 calc R U P A 2
C15 C 0.0122(18) 0.5760(18) 0.6145(4) 0.092(5) Uani 0.401(10) 1 d D U P A 2
H15A H 0.054765 0.550185 0.607092 0.138 Uiso 0.401(10) 1 calc R U P A 2
H15B H -0.050910 0.517613 0.621267 0.138 Uiso 0.401(10) 1 calc R U P A 2
H15C H 0.051771 0.624993 0.627436 0.138 Uiso 0.401(10) 1 calc R U P A 2
C16 C 0.2121(7) 0.9292(7) 0.63532(15) 0.0676(16) Uani 1 1 d . . . . .
C17 C 0.3272(8) 0.9966(8) 0.63128(17) 0.083(2) Uani 1 1 d . . . . .
H17A H 0.358589 0.952706 0.629484 0.124 Uiso 1 1 calc R U . . .
H17B H 0.358395 1.043053 0.645123 0.124 Uiso 1 1 calc R U . . .
H17C H 0.339377 1.037966 0.616615 0.124 Uiso 1 1 calc R U . . .
C18 C 0.1929(8) 0.8547(8) 0.65593(15) 0.084(2) Uani 1 1 d . . . . .
H18A H 0.118736 0.803413 0.656818 0.127 Uiso 1 1 calc R U . . .
H18B H 0.215299 0.893397 0.671129 0.127 Uiso 1 1 calc R U . . .
H18C H 0.232414 0.819031 0.653167 0.127 Uiso 1 1 calc R U . . .
C19 C 0.1618(9) 0.9959(8) 0.64043(19) 0.095(3) Uani 1 1 d . . . . .
H19A H 0.160220 1.030667 0.625556 0.142 Uiso 1 1 calc R U . . .
H19B H 0.202363 1.048059 0.652699 0.142 Uiso 1 1 calc R U . . .
H19C H 0.090792 0.951390 0.646299 0.142 Uiso 1 1 calc R U . . .
C20 C 0.3734(5) 0.7990(4) 0.69615(11) 0.0682(18) Uani 1 1 d G . . . .
C21 C 0.4402(5) 0.8850(5) 0.68242(11) 0.101(3) Uani 1 1 d G . . . .
H21 H 0.465283 0.875918 0.667391 0.121 Uiso 1 1 calc R U . . .
C22 C 0.4702(6) 0.9844(4) 0.69068(16) 0.126(4) Uani 1 1 d G . . . .
H22 H 0.515898 1.043151 0.681299 0.152 Uiso 1 1 calc R U . . .
C23 C 0.4335(7) 0.9977(5) 0.71268(18) 0.144(4) Uani 1 1 d G . . . .
H23 H 0.454060 1.065586 0.718324 0.173 Uiso 1 1 calc R U . . .
C24 C 0.3667(8) 0.9117(7) 0.72641(14) 0.165(7) Uani 1 1 d G . . . .
H24 H 0.341608 0.920788 0.741442 0.198 Uiso 1 1 calc R U . . .
C25 C 0.3366(6) 0.8123(6) 0.71815(11) 0.119(4) Uani 1 1 d G . . . .
H25 H 0.290992 0.753554 0.727534 0.142 Uiso 1 1 calc R U . . .
K1 K 0.000000 1.000000 0.500000 0.328(11) Uani 1 6 d S T P . .
O5 O -0.0211(19) 0.8019(18) 0.5035(8) 0.168(10) Uani 0.5 1 d D U P B -1
O6 O -0.0545(16) 0.960(2) 0.5425(5) 0.130(7) Uani 0.3333 1 d D U P B -1
C26 C -0.079(2) 0.693(3) 0.4979(9) 0.181(12) Uani 0.5 1 d D U P B -1
H26A H -0.124398 0.681672 0.483680 0.218 Uiso 0.5 1 calc R U P B -1
H26B H -0.123747 0.653892 0.511694 0.218 Uiso 0.5 1 calc R U P B -1
C27 C -0.002(3) 0.660(2) 0.4925(6) 0.161(10) Uani 0.5 1 d D U P B -1
H27A H -0.030986 0.584585 0.495768 0.193 Uiso 0.5 1 calc R U P B -1
H27B H 0.022315 0.674500 0.475588 0.193 Uiso 0.5 1 calc R U P B -1
C28 C 0.083(2) 0.725(2) 0.5097(7) 0.155(10) Uani 0.5 1 d D U P B -1
H28A H 0.076122 0.685943 0.524832 0.186 Uiso 0.5 1 calc R U P B -1
H28B H 0.151911 0.746051 0.502511 0.186 Uiso 0.5 1 calc R U P B -1
C29 C 0.071(2) 0.816(2) 0.5146(7) 0.160(9) Uani 0.5 1 d D U P B -1
H29A H 0.068353 0.825154 0.532178 0.192 Uiso 0.5 1 calc R U P B -1
H29B H 0.132009 0.879339 0.508040 0.192 Uiso 0.5 1 calc R U P B -1
C30 C 0.016(4) 0.936(4) 0.5547(6) 0.149(10) Uani 0.3333 1 d D U P B -1
H30A H 0.088537 0.984703 0.549848 0.178 Uiso 0.3333 1 calc R U P B -1
H30B H -0.000490 0.864242 0.551148 0.178 Uiso 0.3333 1 calc R U P B -1
C31 C -0.001(4) 0.949(5) 0.5813(5) 0.136(10) Uani 0.3333 1 d D U P B -1
H31A H 0.062204 0.966357 0.590934 0.163 Uiso 0.3333 1 calc R U P B -1
H31B H -0.060499 0.885298 0.587945 0.163 Uiso 0.3333 1 calc R U P B -1
C32 C -0.022(4) 1.039(4) 0.5802(6) 0.140(9) Uani 0.3333 1 d D U P B -1
H32A H -0.058819 1.041636 0.594804 0.168 Uiso 0.3333 1 calc R U P B -1
H32B H 0.043559 1.106477 0.578431 0.168 Uiso 0.3333 1 calc R U P B -1
C33 C -0.089(3) 1.014(3) 0.5579(7) 0.122(7) Uani 0.3333 1 d D U P B -1
H33A H -0.163714 0.969550 0.561963 0.146 Uiso 0.3333 1 calc R U P B -1
H33B H -0.079388 1.078215 0.550005 0.146 Uiso 0.3333 1 calc R U P B -1
K2 K 0.000000 1.000000 0.750000 0.0886(12) Uani 1 6 d S T P . .
O7 O -0.0151(11) 0.8458(7) 0.72274(17) 0.166(4) Uani 1 1 d G . . . .
C34 C -0.0999(11) 0.7887(13) 0.7068(3) 0.227(8) Uani 1 1 d G U . . .
H34A H -0.093513 0.831214 0.692501 0.272 Uiso 1 1 calc R U . . .
H34B H -0.166109 0.769911 0.715087 0.272 Uiso 1 1 calc R U . . .
C35 C -0.0986(13) 0.6977(11) 0.6998(3) 0.257(13) Uani 1 1 d G . . . .
H35A H -0.164127 0.635192 0.704611 0.309 Uiso 1 1 calc R U . . .
H35B H -0.091529 0.696496 0.682025 0.309 Uiso 1 1 calc R U . . .
C36 C -0.0129(16) 0.6984(11) 0.7113(4) 0.267(14) Uani 1 1 d G . . . .
H36A H 0.035163 0.697563 0.699055 0.320 Uiso 1 1 calc R U . . .
H36B H -0.037435 0.636261 0.721641 0.320 Uiso 1 1 calc R U . . .
C37 C 0.0386(11) 0.7899(12) 0.7255(3) 0.259(14) Uani 1 1 d G . . . .
H37A H 0.111481 0.832942 0.720055 0.311 Uiso 1 1 calc R U . . .
H37B H 0.038884 0.771640 0.742641 0.311 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.235(4) . ?
Ce1 O1 2.235(4) 2_665 ?
Ce1 O1 2.235(4) 3_565 ?
Ce1 O4 2.216(8) . ?
Si1 O1 1.575(4) . ?
Si1 O2 1.630(6) . ?
Si1 O3 1.647(5) . ?
Si1 C8 1.899(7) . ?
Si2 O4 1.586(8) . ?
Si2 C20 1.876(5) . ?
Si2 C20 1.876(5) 2_665 ?
Si2 C20 1.875(5) 3_565 ?
O2 C9 1.432(10) . ?
O3 C16 1.409(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.415(8) . ?
C1 C2 1.376(8) 3_565 ?
C2 C3 1.504(8) . ?
C3 C4 1.394(9) . ?
C3 C8 1.403(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(9) . ?
C9 C10 1.519(14) . ?
C9 C11 1.537(14) . ?
C9 C12 1.498(14) . ?
C9 C13 1.532(17) . ?
C9 C14 1.505(16) . ?
C9 C15 1.514(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.506(13) . ?
C16 C18 1.517(12) . ?
C16 C19 1.538(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
K1 O5 2.81(2) . ?
K1 O6 2.46(3) . ?
K1 C29 3.49(3) . ?
K1 C30 3.22(4) . ?
K1 C33 3.52(4) . ?
O5 C26 1.432(19) . ?
O5 C29 1.421(18) . ?
O6 C30 1.43(2) . ?
O6 C33 1.44(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.501(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.492(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.481(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.521(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.532(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.520(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
K2 O7 2.661(8) . ?
K2 O7 2.661(8) 10_666 ?
K2 O7 2.661(8) 12_576 ?
K2 O7 2.661(8) 2_675 ?
K2 O7 2.661(8) 3_465 ?
K2 O7 2.661(8) 11_456 ?
O7 C34 1.4200 . ?
O7 C37 1.4200 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.4200 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.4200 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.4200 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O1 118.22(5) 3_565 2_665 ?
O1 Ce1 O1 118.22(5) . 2_665 ?
O1 Ce1 O1 118.22(5) . 3_565 ?
O4 Ce1 O1 97.73(10) . 2_665 ?
O4 Ce1 O1 97.73(10) . 3_565 ?
O4 Ce1 O1 97.73(10) . . ?
O1 Si1 O2 115.9(3) . . ?
O1 Si1 O3 112.4(2) . . ?
O1 Si1 C8 111.2(3) . . ?
O2 Si1 O3 106.1(3) . . ?
O2 Si1 C8 104.0(3) . . ?
O3 Si1 C8 106.5(3) . . ?
O4 Si2 C20 111.2(2) . . ?
O4 Si2 C20 111.2(2) . 3_565 ?
O4 Si2 C20 111.2(2) . 2_665 ?
C20 Si2 C20 107.7(2) . 3_565 ?
C20 Si2 C20 107.7(2) 2_665 3_565 ?
C20 Si2 C20 107.7(2) . 2_665 ?
Si1 O1 Ce1 159.3(3) . . ?
C9 O2 Si1 131.2(5) . . ?
C16 O3 Si1 132.3(5) . . ?
Si2 O4 Ce1 180.0 . . ?
C2 C1 H1 119.9 . . ?
C2 C1 H1 119.9 3_565 . ?
C2 C1 C2 120.2(7) 3_565 . ?
C1 C2 C1 119.7(7) 2_665 . ?
C1 C2 C3 117.8(7) . . ?
C1 C2 C3 122.4(7) 2_665 . ?
C4 C3 C2 117.2(6) . . ?
C4 C3 C8 119.3(6) . . ?
C8 C3 C2 123.5(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.5(7) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C8 122.7(7) . . ?
C8 C7 H7 118.6 . . ?
C3 C8 Si1 124.4(5) . . ?
C7 C8 Si1 118.0(5) . . ?
C7 C8 C3 117.5(7) . . ?
O2 C9 C10 106.0(9) . . ?
O2 C9 C11 113.7(9) . . ?
O2 C9 C12 108.3(8) . . ?
O2 C9 C13 100.8(11) . . ?
O2 C9 C14 106.4(11) . . ?
O2 C9 C15 111.2(11) . . ?
C10 C9 C11 106.4(10) . . ?
C12 C9 C10 114.8(13) . . ?
C12 C9 C11 107.8(11) . . ?
C14 C9 C13 104.1(16) . . ?
C14 C9 C15 117.4(13) . . ?
C15 C9 C13 115.5(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 110.1(7) . . ?
O3 C16 C18 110.7(7) . . ?
O3 C16 C19 104.6(7) . . ?
C17 C16 C18 109.5(8) . . ?
C17 C16 C19 110.8(8) . . ?
C18 C16 C19 111.0(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Si2 118.3(4) . . ?
C21 C20 C25 120.0 . . ?
C25 C20 Si2 121.7(4) . . ?
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 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
O5 K1 C29 23.0(5) . . ?
O5 K1 C30 67.1(12) . . ?
O5 K1 C33 98.7(11) . . ?
O6 K1 O5 80.2(12) . . ?
O6 K1 C29 77.4(10) . . ?
O6 K1 C30 24.9(6) . . ?
O6 K1 C33 19.1(8) . . ?
C29 K1 C33 96.2(9) . . ?
C30 K1 C29 57.0(9) . . ?
C30 K1 C33 41.0(8) . . ?
C26 O5 K1 148(2) . . ?
C29 O5 K1 106.4(16) . . ?
C29 O5 C26 105(2) . . ?
C30 O6 K1 109(2) . . ?
C30 O6 C33 112(2) . . ?
C33 O6 K1 127(2) . . ?
O5 C26 H26A 110.4 . . ?
O5 C26 H26B 110.4 . . ?
O5 C26 C27 107(2) . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
C26 C27 H27A 111.5 . . ?
C26 C27 H27B 111.5 . . ?
H27A C27 H27B 109.3 . . ?
C28 C27 C26 101.6(15) . . ?
C28 C27 H27A 111.5 . . ?
C28 C27 H27B 111.5 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C29 C28 C27 105.0(14) . . ?
C29 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
K1 C29 H29A 93.9 . . ?
K1 C29 H29B 70.1 . . ?
O5 C29 K1 50.6(13) . . ?
O5 C29 C28 109.7(17) . . ?
O5 C29 H29A 109.7 . . ?
O5 C29 H29B 109.7 . . ?
C28 C29 K1 154(2) . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
K1 C30 H30A 75.1 . . ?
K1 C30 H30B 96.7 . . ?
O6 C30 K1 46.5(15) . . ?
O6 C30 H30A 110.9 . . ?
O6 C30 H30B 110.9 . . ?
O6 C30 C31 104(2) . . ?
H30A C30 H30B 108.9 . . ?
C31 C30 K1 147(2) . . ?
C31 C30 H30A 110.9 . . ?
C31 C30 H30B 110.9 . . ?
C30 C31 H31A 111.6 . . ?
C30 C31 H31B 111.6 . . ?
C30 C31 C32 101(2) . . ?
H31A C31 H31B 109.4 . . ?
C32 C31 H31A 111.6 . . ?
C32 C31 H31B 111.6 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 C31 103(2) . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
K1 C33 H33A 119.9 . . ?
K1 C33 H33B 77.2 . . ?
O6 C33 K1 34.2(17) . . ?
O6 C33 C32 104(2) . . ?
O6 C33 H33A 111.0 . . ?
O6 C33 H33B 111.0 . . ?
C32 C33 K1 122(2) . . ?
C32 C33 H33A 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
O7 K2 O7 90.9(3) . 2_675 ?
O7 K2 O7 83.4(5) 2_675 10_666 ?
O7 K2 O7 95.3(6) 3_465 11_456 ?
O7 K2 O7 83.4(5) 12_576 3_465 ?
O7 K2 O7 90.9(3) 11_456 10_666 ?
O7 K2 O7 90.9(3) 12_576 11_456 ?
O7 K2 O7 83.4(5) . 11_456 ?
O7 K2 O7 95.3(6) . 10_666 ?
O7 K2 O7 90.9(3) 12_576 10_666 ?
O7 K2 O7 95.3(6) 12_576 2_675 ?
O7 K2 O7 171.6(6) 2_675 11_456 ?
O7 K2 O7 90.9(3) 3_465 2_675 ?
O7 K2 O7 171.6(6) . 12_576 ?
O7 K2 O7 90.9(3) . 3_465 ?
O7 K2 O7 171.6(6) 3_465 10_666 ?
C34 O7 K2 122.3(8) . . ?
C34 O7 C37 108.0 . . ?
C37 O7 K2 127.9(8) . . ?
O7 C34 H34A 110.1 . . ?
O7 C34 H34B 110.1 . . ?
O7 C34 C35 108.0 . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 C34 108.0 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
C35 C36 C37 108.0 . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
O7 C37 H37A 110.1 . . ?
O7 C37 H37B 110.1 . . ?
C36 C37 O7 108.0 . . ?
C36 C37 H37A 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?

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
Si1 O2 C9 C10 141.1(9) . . . . ?
Si1 O2 C9 C11 24.5(12) . . . . ?
Si1 O2 C9 C12 -95.2(11) . . . . ?
Si1 O2 C9 C13 -160.0(12) . . . . ?
Si1 O2 C9 C14 91.8(13) . . . . ?
Si1 O2 C9 C15 -37.1(13) . . . . ?
Si1 O3 C16 C17 53.8(10) . . . . ?
Si1 O3 C16 C18 -67.4(9) . . . . ?
Si1 O3 C16 C19 172.9(6) . . . . ?
Si2 C20 C21 C22 178.9(5) . . . . ?
Si2 C20 C25 C24 -178.9(5) . . . . ?
O1 Si1 O2 C9 55.5(7) . . . . ?
O1 Si1 O3 C16 22.3(8) . . . . ?
O1 Si1 C8 C3 38.5(7) . . . . ?
O1 Si1 C8 C7 -137.9(6) . . . . ?
O2 Si1 O1 Ce1 68.1(12) . . . . ?
O2 Si1 O3 C16 149.9(7) . . . . ?
O2 Si1 C8 C3 -86.9(6) . . . . ?
O2 Si1 C8 C7 96.7(7) . . . . ?
O3 Si1 O1 Ce1 -169.6(10) . . . . ?
O3 Si1 O2 C9 -70.0(6) . . . . ?
O3 Si1 C8 C3 161.3(6) . . . . ?
O3 Si1 C8 C7 -15.2(7) . . . . ?
O4 Si2 C20 C21 -28.9(4) . . . . ?
O4 Si2 C20 C25 150.0(4) . . . . ?
C1 C2 C3 C4 -125.5(8) 2_665 . . . ?
C1 C2 C3 C4 51.9(9) . . . . ?
C1 C2 C3 C8 -130.0(7) . . . . ?
C1 C2 C3 C8 52.7(10) 2_665 . . . ?
C2 C1 C2 C1 2.4(14) 3_565 . . 2_665 ?
C2 C1 C2 C3 -175.0(4) 3_565 . . . ?
C2 C3 C4 C5 179.6(7) . . . . ?
C2 C3 C8 Si1 4.1(10) . . . . ?
C2 C3 C8 C7 -179.4(7) . . . . ?
C3 C4 C5 C6 -1.5(14) . . . . ?
C4 C3 C8 Si1 -177.7(5) . . . . ?
C4 C3 C8 C7 -1.3(10) . . . . ?
C4 C5 C6 C7 1.7(15) . . . . ?
C5 C6 C7 C8 -1.7(16) . . . . ?
C6 C7 C8 Si1 178.2(8) . . . . ?
C6 C7 C8 C3 1.5(13) . . . . ?
C8 Si1 O1 Ce1 -50.3(12) . . . . ?
C8 Si1 O2 C9 177.9(6) . . . . ?
C8 Si1 O3 C16 -99.8(7) . . . . ?
C8 C3 C4 C5 1.3(11) . . . . ?
C20 Si2 C20 C21 93.2(5) 3_565 . . . ?
C20 Si2 C20 C21 -151.0(4) 2_665 . . . ?
C20 Si2 C20 C25 -87.9(4) 3_565 . . . ?
C20 Si2 C20 C25 27.9(5) 2_665 . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
K1 O5 C26 C27 142(5) . . . . ?
K1 O5 C29 C28 -161(3) . . . . ?
K1 O6 C30 C31 162(3) . . . . ?
K1 O6 C33 C32 -128(3) . . . . ?
K1 C30 C31 C32 -10(9) . . . . ?
O5 C26 C27 C28 35(5) . . . . ?
O6 C30 C31 C32 -35(5) . . . . ?
C26 O5 C29 K1 176(4) . . . . ?
C26 O5 C29 C28 15(5) . . . . ?
C26 C27 C28 C29 -25(5) . . . . ?
C27 C28 C29 K1 -29(8) . . . . ?
C27 C28 C29 O5 7(5) . . . . ?
C29 O5 C26 C27 -32(5) . . . . ?
C30 O6 C33 K1 137(4) . . . . ?
C30 O6 C33 C32 9(5) . . . . ?
C30 C31 C32 C33 40(5) . . . . ?
C31 C32 C33 K1 -62(5) . . . . ?
C31 C32 C33 O6 -31(5) . . . . ?
C33 O6 C30 K1 -145(3) . . . . ?
C33 O6 C30 C31 17(5) . . . . ?
K2 O7 C34 C35 -165.6(9) . . . . ?
K2 O7 C37 C36 164.6(10) . . . . ?
O7 C34 C35 C36 0.0 . . . . ?
C34 O7 C37 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 O7 0.0 . . . . ?
C37 O7 C34 C35 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 410 electrons were 
found in a volume of 1878Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2.7[C4H8O] per Asymmetric Unit 
which account for 432 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 0.000 0.000 0.175 8.2 0.0 ?
2 0.000 0.000 0.325 8.2 0.0 ?
3 0.000 0.000 0.675 8.2 0.0 ?
4 0.000 0.000 0.825 8.2 0.0 ?
5 0.333 0.667 0.250 922.8 204.6 '5.4 thf'
6 0.667 0.333 0.750 922.8 208.5 '5.4 thf'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_date_sample_data_collection 2023-01-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.767
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.929(10)
2 0.071(10)

# start Validation Reply Form
_vrf_PLAT241_ah543               
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         K1 Check 
RESPONSE: This is due to the disorder that, in combination with the 
occupied special position, generates these large Ueq's.  
;
####################################################################### 
# 
# 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_ah588
_database_code_depnum_ccdc_archive 'CCDC 2296834'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H76 Ce O6 Si4, 2(C4 H8 O), 2[C4H8O]'
_chemical_formula_sum            'C102 H108 Ce O10 Si4'
_chemical_formula_weight         1746.36
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C94 H92 O8 Si4 Ce1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.94855(11)
_cell_length_b                   22.45159(16)
_cell_length_c                   25.03370(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8963.82(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23610
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      72.4160
_cell_measurement_theta_min      4.3020
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.315
_exptl_absorpt_coefficient_mu    4.902
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3656
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0429
0 0 -1 0.0283
2 -1 -1 0.1134
2 -1 2 0.1052
-1 -1 2 0.0820
0 -1 2 0.1239
-2 0 1 0.1087
2 0 -1 0.1060
-1 1 -1 0.0776
-1 -1 1 0.0911
1 0 0 0.1125
-1 -1 0 0.0939
-1 -1 -1 0.0876
0 -2 -1 0.1615
1 1 1 0.1066
-1 1 1 0.0927
-4 -4 -14 0.0528
1 -1 -1 0.1370
7 5 -11 0.0787
2 2 -1 0.0978
1 2 -1 0.1118
0 1 1 0.1180
0 1 0 0.1370

_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.071
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0004 0.0000 0.9991 0.0360 -0.0474 0.0154
0.0004 -0.0000 -0.9991 -0.0360 0.0474 -0.0154
1.9998 -0.9997 -0.9978 -0.0623 0.0919 0.1829
1.9987 -0.9995 1.9995 0.0456 -0.0504 0.2291
-1.0003 -0.9991 1.9974 0.1583 -0.0517 -0.0376
-0.0007 -0.9992 1.9981 0.1207 -0.0513 0.0513
-1.9997 0.0003 0.9977 0.1111 -0.0483 -0.1624
1.9997 -0.0003 -0.9977 -0.1111 0.0483 0.1624
-0.9994 0.9994 -0.9997 -0.0472 0.0034 -0.1248
-1.0000 -0.9991 0.9983 0.1223 -0.0042 -0.0530
0.9997 -0.0002 0.0007 -0.0376 0.0004 0.0889
-0.9996 -0.9992 -0.0008 0.0864 0.0432 -0.0684
-0.9992 -0.9992 -0.9999 0.0504 0.0906 -0.0838
0.0005 -1.9987 -0.9992 0.0616 0.1347 0.0255
0.9992 0.9992 0.9999 -0.0504 -0.0906 0.0838
-1.0001 0.9995 0.9985 0.0248 -0.0915 -0.0940
-4.2105 -3.9925 -14.1632 -0.1565 0.8448 -0.5117
1.0001 -0.9995 -0.9985 -0.0248 0.0915 0.0940
6.8886 4.7641 -10.9054 -0.8844 0.3130 0.3463
1.9995 1.9983 -0.9975 -0.2087 -0.0389 0.1214
0.9999 1.9984 -0.9982 -0.1711 -0.0394 0.0325
-0.0005 0.9993 0.9992 -0.0128 -0.0911 -0.0051
-0.0001 0.9993 0.0001 -0.0488 -0.0436 -0.0205

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            39009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.628
_diffrn_reflns_theta_min         3.286
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  64.00   1.00    5.00    --   40.66-101.00 169.00   56
  2  ω    122.00 177.00   1.00   20.00    --  105.15  30.00  79.00   55
  3  ω    104.00 170.00   1.00   20.00    --  105.15 101.00 -86.00   66
  4  ω     43.00 108.00   1.00   20.00    --  105.15-106.00  77.00   65
  5  ω     77.00 110.00   1.00   20.00    --  105.15  30.00  79.00   33
  6  ω   -112.00 -13.00   1.00    5.00    --  -40.66 -57.00   0.00   99
  7  ω    -68.00 -36.00   1.00    5.00    --  -40.66 125.00  30.00   32
  8  ω    -34.00   3.00   1.00    5.00    --   40.66 -30.00 -81.00   37
  9  ω     61.00 142.00   1.00   20.00    --  105.15 178.00 -90.00   81
 10  ω    144.00 178.00   1.00   20.00    --  105.15 111.00  90.00   34
 11  ω    107.00 132.00   1.00   20.00    --  105.15 111.00  90.00   25
 12  ω     75.00 140.00   1.00   20.00    --  105.15 178.00-150.00   65
 13  ω    103.00 177.00   1.00   20.00    --  105.15  77.00-150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0376245000
_diffrn_orient_matrix_UB_12      -0.0488259000
_diffrn_orient_matrix_UB_13      0.0359978000
_diffrn_orient_matrix_UB_21      0.0004580000
_diffrn_orient_matrix_UB_22      -0.0436495000
_diffrn_orient_matrix_UB_23      -0.0474804000
_diffrn_orient_matrix_UB_31      0.0889264000
_diffrn_orient_matrix_UB_32      -0.0204880000
_diffrn_orient_matrix_UB_33      0.0154655000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.962
_reflns_number_gt                16665
_reflns_number_total             17348
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 7128 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0133(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         17348
_refine_ls_number_restraints     534
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0409
_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)+(0.0651P)²+7.4734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O8-C107 = O8-C104 = O7-C100 = O7-C103
 1.43 with sigma of 0.02
 C101-C100 = C102-C101 = C103-C102 = C105-C104 = C106-C105 = C107-C106
 1.54 with sigma of 0.02
 Si4-C92 \\sim Si4-C67
 with sigma of 0.02
 Si1-C93 \\sim Si1-C13
 with sigma of 0.02
 C99-C86 \\sim C86-C85 \\sim C99-C84 \\sim C85-C84
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C93 \\sim C94 \\sim
C95 \\sim C96 \\sim C97 \\sim C98: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C87 \\sim C88 \\sim
C89 \\sim C90 \\sim C91 \\sim C92: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C84 \\sim C85 \\sim C86 \\sim C99: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
Uanis(O7) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O8, C104, C105, C106, C107
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C49, C54, C53, C52, C51, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17)=Sof(C18)=Sof(H18)=Sof(C92)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=
 Sof(C89)=Sof(H89)=Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91)=1-FVAR(1)
 Sof(C67)=Sof(C68)=Sof(H68)=Sof(C69)=Sof(H69)=Sof(C70)=Sof(H70)=Sof(C71)=
 Sof(H71)=Sof(C72)=Sof(H72)=Sof(C93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=
 Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98)=FVAR(1)
 Sof(H84C)=Sof(H84D)=Sof(H86C)=Sof(H86D)=Sof(C99)=Sof(H99A)=Sof(H99B)=1-FVAR(2)
 Sof(H84A)=Sof(H84B)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H86A)=Sof(H86B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,
 H83B), C84(H84A,H84B), C84(H84C,H84D), C85(H85A,H85B), C86(H86A,H86B),
 C86(H86C,H86D), C99(H99A,H99B), C100(H10A,H10B), C101(H10C,H10D), C102(H10E,
 H10F), C103(H10G,H10H), C104(H10I,H10J), C105(H10K,H10L), C106(H10M,H10N),
 C107(H10O,H10P)
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), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C87(H87),
  C88(H88), C89(H89), C90(H90), C91(H91), C94(H94), C95(H95), C96(H96),
 C97(H97), C98(H98)
6.c Fitted hexagon refined as free rotating group:
 C13(C14,C15,C16,C17,C18), C67(C68,C69,C70,C71,C72), C92(C87,C88,C89,C90,C91),
 C93(C94,C95,C96,C97,C98)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.81717(2) 0.49305(2) 0.45565(2) 0.02735(8) Uani 1 1 d . . . . .
Si1 Si 0.98819(9) 0.57544(7) 0.52576(6) 0.0361(3) Uani 1 1 d D . . . .
Si2 Si 0.88958(8) 0.48823(7) 0.31439(5) 0.0348(3) Uani 1 1 d . . . . .
Si3 Si 0.86321(11) 0.33793(7) 0.50410(7) 0.0418(3) Uani 1 1 d . . . . .
Si4 Si 0.67732(10) 0.62633(6) 0.44015(6) 0.0361(3) Uani 1 1 d D . . . .
O1 O 0.9167(2) 0.53904(16) 0.49378(15) 0.0344(8) Uani 1 1 d . . . . .
O2 O 0.8651(2) 0.48308(18) 0.37689(13) 0.0356(8) Uani 1 1 d . . . . .
O3 O 0.8502(2) 0.40645(16) 0.48793(16) 0.0379(8) Uani 1 1 d . . . . .
O4 O 0.7403(2) 0.56966(16) 0.44000(15) 0.0357(8) Uani 1 1 d . . . . .
O5 O 0.6894(3) 0.43754(19) 0.42512(18) 0.0474(9) Uani 1 1 d . . . . .
O6 O 0.7275(2) 0.4962(2) 0.53842(14) 0.0427(8) Uani 1 1 d . . . . .
C1 C 1.0883(3) 0.4878(3) 0.4397(2) 0.0362(11) Uani 1 1 d . . . . .
C2 C 1.0645(3) 0.4692(2) 0.3891(2) 0.0363(11) Uani 1 1 d . . . . .
H2 H 1.069753 0.495688 0.359668 0.044 Uiso 1 1 calc R U . . .
C3 C 1.0332(3) 0.4122(2) 0.3809(2) 0.0353(11) Uani 1 1 d . . . . .
C4 C 1.0268(4) 0.3734(3) 0.4244(2) 0.0401(12) Uani 1 1 d . . . . .
H4 H 1.005877 0.334219 0.419000 0.048 Uiso 1 1 calc R U . . .
C5 C 1.0504(4) 0.3911(3) 0.4750(2) 0.0394(12) Uani 1 1 d . . . . .
C6 C 1.0821(3) 0.4484(3) 0.4823(2) 0.0379(12) Uani 1 1 d . . . . .
H6 H 1.099708 0.460602 0.516876 0.046 Uiso 1 1 calc R U . . .
C7 C 1.1218(3) 0.5493(3) 0.4469(2) 0.0369(11) Uani 1 1 d . . . . .
C8 C 1.1881(4) 0.5673(3) 0.4155(3) 0.0455(13) Uani 1 1 d . . . . .
H8 H 1.210889 0.540006 0.390419 0.055 Uiso 1 1 calc R U . . .
C9 C 1.2228(4) 0.6239(3) 0.4193(3) 0.0493(14) Uani 1 1 d . . . . .
H9 H 1.268398 0.635095 0.397001 0.059 Uiso 1 1 calc R U . . .
C10 C 1.1899(4) 0.6638(3) 0.4561(3) 0.0482(13) Uani 1 1 d . . . . .
H10 H 1.213404 0.702422 0.460061 0.058 Uiso 1 1 calc R U . . .
C11 C 1.1219(4) 0.6462(3) 0.4870(3) 0.0453(13) Uani 1 1 d . . . . .
H11 H 1.099268 0.673908 0.511872 0.054 Uiso 1 1 calc R U . . .
C12 C 1.0852(3) 0.5899(3) 0.4834(2) 0.0363(11) Uani 1 1 d . . . . .
C13 C 0.9458(18) 0.6503(6) 0.5455(9) 0.046(4) Uani 0.519(14) 1 d DG U P A 2
C14 C 0.9171(16) 0.6873(7) 0.5048(7) 0.051(4) Uani 0.519(14) 1 d G U P A 2
H14 H 0.913715 0.672756 0.469248 0.061 Uiso 0.519(14) 1 calc R U P A 2
C15 C 0.8933(12) 0.7455(7) 0.5163(6) 0.058(4) Uani 0.519(14) 1 d G U P A 2
H15 H 0.873620 0.770692 0.488481 0.070 Uiso 0.519(14) 1 calc R U P A 2
C16 C 0.8982(10) 0.7667(5) 0.5683(7) 0.065(5) Uani 0.519(14) 1 d G U P A 2
H16 H 0.881894 0.806463 0.576119 0.078 Uiso 0.519(14) 1 calc R U P A 2
C17 C 0.9269(12) 0.7298(7) 0.6089(6) 0.076(5) Uani 0.519(14) 1 d G U P A 2
H17 H 0.930264 0.744297 0.644524 0.091 Uiso 0.519(14) 1 calc R U P A 2
C18 C 0.9507(15) 0.6716(7) 0.5975(8) 0.061(4) Uani 0.519(14) 1 d G U P A 2
H18 H 0.970359 0.646360 0.625292 0.073 Uiso 0.519(14) 1 calc R U P A 2
C19 C 1.0173(4) 0.5330(3) 0.5885(2) 0.0464(14) Uani 1 1 d . . . . .
C20 C 1.0740(5) 0.5568(5) 0.6259(3) 0.069(2) Uani 1 1 d . . . . .
H20 H 1.095224 0.596017 0.621481 0.083 Uiso 1 1 calc R U . . .
C21 C 1.0992(5) 0.5220(6) 0.6697(3) 0.086(3) Uani 1 1 d . . . . .
H21 H 1.136942 0.538303 0.695113 0.103 Uiso 1 1 calc R U . . .
C22 C 1.0707(6) 0.4660(6) 0.6764(3) 0.084(3) Uani 1 1 d . . . . .
H22 H 1.089037 0.443184 0.706096 0.101 Uiso 1 1 calc R U . . .
C23 C 1.0153(5) 0.4416(4) 0.6405(3) 0.070(2) Uani 1 1 d . . . . .
H23 H 0.995582 0.402050 0.645051 0.083 Uiso 1 1 calc R U . . .
C24 C 0.9884(4) 0.4758(3) 0.5973(3) 0.0484(15) Uani 1 1 d . . . . .
H24 H 0.948954 0.459250 0.573026 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0128(4) 0.3926(3) 0.3259(2) 0.0386(12) Uani 1 1 d . . . . .
C26 C 1.0531(4) 0.3412(3) 0.3068(3) 0.0513(15) Uani 1 1 d . . . . .
H26 H 1.086662 0.318328 0.330510 0.062 Uiso 1 1 calc R U . . .
C27 C 1.0452(5) 0.3230(4) 0.2545(3) 0.066(2) Uani 1 1 d . . . . .
H27 H 1.071838 0.287665 0.242492 0.079 Uiso 1 1 calc R U . . .
C28 C 0.9983(5) 0.3567(4) 0.2201(3) 0.067(2) Uani 1 1 d . . . . .
H28 H 0.995251 0.346042 0.183396 0.080 Uiso 1 1 calc R U . . .
C29 C 0.9554(4) 0.4063(4) 0.2385(3) 0.0518(16) Uani 1 1 d . . . . .
H29 H 0.921825 0.428437 0.214286 0.062 Uiso 1 1 calc R U . . .
C30 C 0.9600(4) 0.4247(3) 0.2920(2) 0.0405(12) Uani 1 1 d . . . . .
C31 C 0.7904(3) 0.4838(3) 0.2731(2) 0.0419(13) Uani 1 1 d . . . . .
C32 C 0.7578(4) 0.4291(3) 0.2561(3) 0.0490(14) Uani 1 1 d . . . . .
H32 H 0.788753 0.393696 0.262498 0.059 Uiso 1 1 calc R U . . .
C33 C 0.6813(5) 0.4258(4) 0.2301(3) 0.0580(16) Uani 1 1 d . . . . .
H33 H 0.660265 0.388215 0.218785 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6359(4) 0.4764(4) 0.2206(3) 0.0586(18) Uani 1 1 d . . . . .
H34 H 0.583586 0.474044 0.202529 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6667(4) 0.5314(4) 0.2374(3) 0.0586(17) Uani 1 1 d . . . . .
H35 H 0.635157 0.566563 0.231037 0.070 Uiso 1 1 calc R U . . .
C36 C 0.7428(4) 0.5348(3) 0.2634(2) 0.0476(14) Uani 1 1 d . . . . .
H36 H 0.763137 0.572475 0.274805 0.057 Uiso 1 1 calc R U . . .
C37 C 0.9419(4) 0.5618(3) 0.3008(2) 0.0377(12) Uani 1 1 d . . . . .
C38 C 0.9514(4) 0.5839(3) 0.2490(3) 0.0531(16) Uani 1 1 d . . . . .
H38 H 0.927670 0.562673 0.219830 0.064 Uiso 1 1 calc R U . . .
C39 C 0.9954(5) 0.6368(4) 0.2393(3) 0.0617(19) Uani 1 1 d . . . . .
H39 H 1.001279 0.651356 0.203893 0.074 Uiso 1 1 calc R U . . .
C40 C 1.0302(5) 0.6677(3) 0.2813(4) 0.0604(18) Uani 1 1 d . . . . .
H40 H 1.060510 0.703333 0.274640 0.073 Uiso 1 1 calc R U . . .
C41 C 1.0216(4) 0.6476(3) 0.3327(3) 0.0523(15) Uani 1 1 d . . . . .
H41 H 1.045731 0.669239 0.361420 0.063 Uiso 1 1 calc R U . . .
C42 C 0.9771(4) 0.5950(3) 0.3425(3) 0.0433(13) Uani 1 1 d . . . . .
H42 H 0.970540 0.581619 0.378288 0.052 Uiso 1 1 calc R U . . .
C43 C 1.0455(4) 0.3489(3) 0.5212(2) 0.0446(13) Uani 1 1 d . . . . .
C44 C 1.1181(5) 0.3353(3) 0.5489(3) 0.0560(16) Uani 1 1 d . . . . .
H44 H 1.169017 0.354475 0.539243 0.067 Uiso 1 1 calc R U . . .
C45 C 1.1184(6) 0.2947(4) 0.5901(3) 0.072(2) Uani 1 1 d . . . . .
H45 H 1.169045 0.285875 0.608478 0.087 Uiso 1 1 calc R U . . .
C46 C 1.0447(6) 0.2670(4) 0.6046(3) 0.070(2) Uani 1 1 d . . . . .
H46 H 1.044373 0.238553 0.632727 0.084 Uiso 1 1 calc R U . . .
C47 C 0.9715(6) 0.2807(3) 0.5782(3) 0.062(2) Uani 1 1 d . . . . .
H47 H 0.921066 0.261590 0.588910 0.075 Uiso 1 1 calc R U . . .
C48 C 0.9684(4) 0.3225(3) 0.5356(3) 0.0489(15) Uani 1 1 d . . . . .
C49 C 0.7800(5) 0.3167(3) 0.5542(3) 0.0558(14) Uani 1 1 d . . . . .
C50 C 0.7817(6) 0.3380(3) 0.6063(3) 0.0696(18) Uani 1 1 d . . . . .
H50 H 0.828821 0.360430 0.617763 0.084 Uiso 1 1 calc R U . . .
C51 C 0.7179(8) 0.3277(4) 0.6417(4) 0.093(3) Uani 1 1 d . . . . .
H51 H 0.722285 0.341862 0.677343 0.112 Uiso 1 1 calc R U . . .
C52 C 0.6489(8) 0.2977(4) 0.6261(5) 0.101(3) Uani 1 1 d . . . . .
H52 H 0.604386 0.291816 0.650777 0.121 Uiso 1 1 calc R U . . .
C53 C 0.6419(7) 0.2753(4) 0.5746(5) 0.097(3) Uani 1 1 d . . . . .
H53 H 0.593065 0.254650 0.563347 0.116 Uiso 1 1 calc R U . . .
C54 C 0.7102(5) 0.2844(3) 0.5397(4) 0.0710(18) Uani 1 1 d . . . . .
H54 H 0.707977 0.267675 0.504845 0.085 Uiso 1 1 calc R U . . .
C55 C 0.8521(4) 0.2893(3) 0.4428(3) 0.0513(16) Uani 1 1 d . . . . .
C56 C 0.8666(6) 0.2277(3) 0.4459(4) 0.074(2) Uani 1 1 d . . . . .
H56 H 0.878621 0.209505 0.479295 0.089 Uiso 1 1 calc R U . . .
C57 C 0.8633(8) 0.1935(4) 0.3992(5) 0.092(3) Uani 1 1 d . . . . .
H57 H 0.873066 0.151808 0.401328 0.111 Uiso 1 1 calc R U . . .
C58 C 0.8466(7) 0.2182(4) 0.3513(4) 0.082(3) Uani 1 1 d . . . . .
H58 H 0.844340 0.194128 0.320161 0.099 Uiso 1 1 calc R U . . .
C59 C 0.8326(6) 0.2788(4) 0.3480(3) 0.070(2) Uani 1 1 d . . . . .
H59 H 0.821098 0.296566 0.314351 0.084 Uiso 1 1 calc R U . . .
C60 C 0.8354(5) 0.3134(3) 0.3932(3) 0.0559(17) Uani 1 1 d . . . . .
H60 H 0.825624 0.354972 0.390273 0.067 Uiso 1 1 calc R U . . .
C61 C 0.5754(4) 0.6053(3) 0.4085(3) 0.0499(15) Uani 1 1 d . . . . .
C62 C 0.5093(4) 0.5805(3) 0.4374(3) 0.0553(16) Uani 1 1 d . . . . .
H62 H 0.512836 0.577660 0.475201 0.066 Uiso 1 1 calc R U . . .
C63 C 0.4369(5) 0.5595(4) 0.4107(4) 0.074(2) Uani 1 1 d . . . . .
H63 H 0.392745 0.542992 0.431426 0.089 Uiso 1 1 calc R U . . .
C64 C 0.4279(6) 0.5619(5) 0.3590(5) 0.094(3) Uani 1 1 d . . . . .
H64 H 0.378308 0.547614 0.342271 0.113 Uiso 1 1 calc R U . . .
C65 C 0.4934(8) 0.5860(7) 0.3288(4) 0.115(5) Uani 1 1 d . . . . .
H65 H 0.489264 0.586585 0.290962 0.138 Uiso 1 1 calc R U . . .
C66 C 0.5654(5) 0.6093(6) 0.3538(3) 0.084(3) Uani 1 1 d . . . . .
H66 H 0.607563 0.627994 0.332790 0.101 Uiso 1 1 calc R U . . .
C67 C 0.7146(11) 0.6861(6) 0.3941(7) 0.043(4) Uani 0.481(14) 1 d DG U P A 1
C68 C 0.7815(11) 0.6735(5) 0.3604(7) 0.066(5) Uani 0.481(14) 1 d G U P A 1
H68 H 0.807541 0.635421 0.361621 0.079 Uiso 0.481(14) 1 calc R U P A 1
C69 C 0.8104(10) 0.7165(7) 0.3250(7) 0.080(5) Uani 0.481(14) 1 d G U P A 1
H69 H 0.856110 0.707880 0.301983 0.096 Uiso 0.481(14) 1 calc R U P A 1
C70 C 0.7723(10) 0.7721(6) 0.3233(7) 0.083(5) Uani 0.481(14) 1 d G U P A 1
H70 H 0.791975 0.801564 0.299084 0.099 Uiso 0.481(14) 1 calc R U P A 1
C71 C 0.7053(10) 0.7848(6) 0.3570(7) 0.084(5) Uani 0.481(14) 1 d G U P A 1
H71 H 0.679271 0.822788 0.355823 0.101 Uiso 0.481(14) 1 calc R U P A 1
C72 C 0.6765(9) 0.7417(7) 0.3924(6) 0.063(5) Uani 0.481(14) 1 d G U P A 1
H72 H 0.630700 0.750330 0.415462 0.075 Uiso 0.481(14) 1 calc R U P A 1
C73 C 0.6594(3) 0.6539(2) 0.5103(2) 0.0382(12) Uani 1 1 d . . . . .
C74 C 0.5862(4) 0.6831(3) 0.5253(3) 0.0446(13) Uani 1 1 d . . . . .
H74 H 0.542826 0.688667 0.499781 0.054 Uiso 1 1 calc R U . . .
C75 C 0.5752(5) 0.7042(3) 0.5767(3) 0.0551(17) Uani 1 1 d . . . . .
H75 H 0.524463 0.723801 0.586025 0.066 Uiso 1 1 calc R U . . .
C76 C 0.6367(5) 0.6972(3) 0.6143(3) 0.0540(16) Uani 1 1 d . . . . .
H76 H 0.628993 0.711798 0.649593 0.065 Uiso 1 1 calc R U . . .
C77 C 0.7111(4) 0.6684(3) 0.6001(3) 0.0517(15) Uani 1 1 d . . . . .
H77 H 0.754506 0.663531 0.625674 0.062 Uiso 1 1 calc R U . . .
C78 C 0.7215(4) 0.6470(3) 0.5488(3) 0.0435(12) Uani 1 1 d . . . . .
H78 H 0.772123 0.627223 0.539621 0.052 Uiso 1 1 calc R U . . .
C79 C 0.6490(5) 0.3860(3) 0.4491(3) 0.0603(18) Uani 1 1 d . . . . .
H79A H 0.654544 0.386918 0.488492 0.072 Uiso 1 1 calc R U . . .
H79B H 0.673812 0.348589 0.435496 0.072 Uiso 1 1 calc R U . . .
C80 C 0.5583(5) 0.3913(4) 0.4327(4) 0.075(2) Uani 1 1 d . . . . .
H80A H 0.527727 0.420079 0.455453 0.090 Uiso 1 1 calc R U . . .
H80B H 0.529505 0.352238 0.434064 0.090 Uiso 1 1 calc R U . . .
C81 C 0.5662(6) 0.4139(5) 0.3753(4) 0.075(2) Uani 1 1 d . . . . .
H81A H 0.576483 0.380693 0.350084 0.090 Uiso 1 1 calc R U . . .
H81B H 0.515220 0.435719 0.364068 0.090 Uiso 1 1 calc R U . . .
C82 C 0.6404(5) 0.4546(4) 0.3785(3) 0.0631(19) Uani 1 1 d . . . . .
H82A H 0.674891 0.450935 0.345728 0.076 Uiso 1 1 calc R U . . .
H82B H 0.621633 0.496445 0.381792 0.076 Uiso 1 1 calc R U . . .
C83 C 0.7611(4) 0.4965(4) 0.5916(2) 0.0480(14) Uani 1 1 d . . . . .
H83A H 0.794136 0.533148 0.597876 0.058 Uiso 1 1 calc R U . . .
H83B H 0.798050 0.461581 0.597135 0.058 Uiso 1 1 calc R U . . .
C84 C 0.6867(4) 0.4939(4) 0.6293(2) 0.0683(19) Uani 1 1 d D U . . .
H84A H 0.673652 0.533885 0.643828 0.082 Uiso 0.66(2) 1 calc R U P B 1
H84B H 0.697591 0.466290 0.659332 0.082 Uiso 0.66(2) 1 calc R U P B 1
H84C H 0.697707 0.517167 0.662190 0.082 Uiso 0.34(2) 1 calc R U P B 2
H84D H 0.673427 0.452318 0.639244 0.082 Uiso 0.34(2) 1 calc R U P B 2
C85 C 0.6156(6) 0.4712(5) 0.5940(3) 0.050(3) Uani 0.66(2) 1 d D U P B 1
H85A H 0.616580 0.427199 0.591017 0.059 Uiso 0.66(2) 1 calc R U P B 1
H85B H 0.560223 0.484038 0.607608 0.059 Uiso 0.66(2) 1 calc R U P B 1
C86 C 0.6359(4) 0.5001(3) 0.5421(2) 0.0511(14) Uani 1 1 d D U . . .
H86A H 0.608865 0.478828 0.512112 0.061 Uiso 0.66(2) 1 calc R U P B 1
H86B H 0.617194 0.542175 0.541895 0.061 Uiso 0.66(2) 1 calc R U P B 1
H86C H 0.610337 0.460548 0.535964 0.061 Uiso 0.34(2) 1 calc R U P B 2
H86D H 0.613943 0.528181 0.515030 0.061 Uiso 0.34(2) 1 calc R U P B 2
C92 C 0.7322(9) 0.6918(5) 0.4046(6) 0.042(4) Uani 0.519(14) 1 d DG U P A 2
C87 C 0.8031(9) 0.6843(4) 0.3730(6) 0.054(4) Uani 0.519(14) 1 d G U P A 2
H87 H 0.825695 0.645557 0.367629 0.065 Uiso 0.519(14) 1 calc R U P A 2
C88 C 0.8410(8) 0.7333(5) 0.3493(6) 0.066(4) Uani 0.519(14) 1 d G U P A 2
H88 H 0.889428 0.728195 0.327683 0.079 Uiso 0.519(14) 1 calc R U P A 2
C89 C 0.8080(8) 0.7900(4) 0.3571(6) 0.079(4) Uani 0.519(14) 1 d G U P A 2
H89 H 0.833839 0.823512 0.340927 0.095 Uiso 0.519(14) 1 calc R U P A 2
C90 C 0.7371(8) 0.7975(5) 0.3887(6) 0.079(5) Uani 0.519(14) 1 d G U P A 2
H90 H 0.714518 0.836191 0.394119 0.094 Uiso 0.519(14) 1 calc R U P A 2
C91 C 0.6992(7) 0.7484(6) 0.4125(5) 0.057(4) Uani 0.519(14) 1 d G U P A 2
H91 H 0.650785 0.753553 0.434067 0.068 Uiso 0.519(14) 1 calc R U P A 2
C93 C 0.949(2) 0.6559(7) 0.5369(10) 0.052(5) Uani 0.481(14) 1 d DG U P A 1
C94 C 0.9162(19) 0.6823(8) 0.4912(8) 0.055(4) Uani 0.481(14) 1 d G U P A 1
H94 H 0.913923 0.660557 0.458713 0.066 Uiso 0.481(14) 1 calc R U P A 1
C95 C 0.8869(13) 0.7406(8) 0.4931(7) 0.057(4) Uani 0.481(14) 1 d G U P A 1
H95 H 0.864609 0.758655 0.461870 0.068 Uiso 0.481(14) 1 calc R U P A 1
C96 C 0.8903(10) 0.7724(5) 0.5407(7) 0.062(5) Uani 0.481(14) 1 d G U P A 1
H96 H 0.870289 0.812258 0.541952 0.074 Uiso 0.481(14) 1 calc R U P A 1
C97 C 0.9230(12) 0.7460(7) 0.5864(6) 0.063(5) Uani 0.481(14) 1 d G U P A 1
H97 H 0.925282 0.767764 0.618878 0.076 Uiso 0.481(14) 1 calc R U P A 1
C98 C 0.9523(15) 0.6877(7) 0.5845(8) 0.056(4) Uani 0.481(14) 1 d G U P A 1
H98 H 0.974596 0.669666 0.615721 0.067 Uiso 0.481(14) 1 calc R U P A 1
C99 C 0.6157(13) 0.5217(12) 0.5967(6) 0.067(6) Uani 0.34(2) 1 d D U P B 2
H99A H 0.560186 0.507167 0.608766 0.081 Uiso 0.34(2) 1 calc R U P B 2
H99B H 0.616866 0.565721 0.598696 0.081 Uiso 0.34(2) 1 calc R U P B 2
O7 O 1.2554(6) 0.5170(6) 0.2821(4) 0.135(3) Uani 1 1 d D U . . .
C100 C 1.1976(14) 0.4678(10) 0.2578(9) 0.199(9) Uani 1 1 d D U . . .
H10A H 1.231538 0.433895 0.244712 0.239 Uiso 1 1 calc R U . . .
H10B H 1.157478 0.453040 0.284845 0.239 Uiso 1 1 calc R U . . .
C101 C 1.1521(13) 0.4970(9) 0.2125(9) 0.177(7) Uani 1 1 d D U . . .
H10C H 1.157057 0.472504 0.179753 0.212 Uiso 1 1 calc R U . . .
H10D H 1.091939 0.501450 0.221308 0.212 Uiso 1 1 calc R U . . .
C102 C 1.1913(10) 0.5565(7) 0.2040(7) 0.136(5) Uani 1 1 d D U . . .
H10E H 1.149580 0.586415 0.192174 0.164 Uiso 1 1 calc R U . . .
H10F H 1.237687 0.554656 0.177815 0.164 Uiso 1 1 calc R U . . .
C103 C 1.2236(14) 0.5699(9) 0.2606(8) 0.178(8) Uani 1 1 d D U . . .
H10G H 1.268155 0.600571 0.259195 0.214 Uiso 1 1 calc R U . . .
H10H H 1.177299 0.585154 0.283168 0.214 Uiso 1 1 calc R U . . .
O8 O 0.4288(7) 0.5279(6) 0.5503(6) 0.158(3) Uani 1 1 d D U . . .
C104 C 0.3784(10) 0.5779(8) 0.5671(9) 0.169(5) Uani 1 1 d D U . . .
H10I H 0.383888 0.612175 0.542442 0.202 Uiso 1 1 calc R U . . .
H10J H 0.392239 0.590764 0.603920 0.202 Uiso 1 1 calc R U . . .
C105 C 0.2912(9) 0.5494(8) 0.5639(7) 0.140(4) Uani 1 1 d D U . . .
H10K H 0.262916 0.553164 0.598957 0.168 Uiso 1 1 calc R U . . .
H10L H 0.257049 0.570808 0.537084 0.168 Uiso 1 1 calc R U . . .
C106 C 0.2963(10) 0.4859(8) 0.5492(8) 0.157(5) Uani 1 1 d D U . . .
H10M H 0.264013 0.460619 0.574157 0.189 Uiso 1 1 calc R U . . .
H10N H 0.276355 0.479016 0.512256 0.189 Uiso 1 1 calc R U . . .
C107 C 0.3868(10) 0.4754(8) 0.5540(9) 0.161(5) Uani 1 1 d D U . . .
H10O H 0.399092 0.456280 0.588741 0.194 Uiso 1 1 calc R U . . .
H10P H 0.405524 0.448201 0.525220 0.194 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.121(4) . ?
Ce1 O2 2.127(3) . ?
Ce1 O3 2.170(4) . ?
Ce1 O4 2.148(3) . ?
Ce1 O5 2.508(4) . ?
Ce1 O6 2.518(3) . ?
Si1 O1 1.615(4) . ?
Si1 C12 1.904(6) . ?
Si1 C13 1.878(10) . ?
Si1 C19 1.895(7) . ?
Si1 C93 1.932(11) . ?
Si2 O2 1.617(3) . ?
Si2 C30 1.900(6) . ?
Si2 C31 1.893(6) . ?
Si2 C37 1.882(6) . ?
Si3 O3 1.604(4) . ?
Si3 C48 1.886(7) . ?
Si3 C49 1.887(7) . ?
Si3 C55 1.891(7) . ?
Si4 O4 1.621(4) . ?
Si4 C61 1.869(7) . ?
Si4 C67 1.865(9) . ?
Si4 C73 1.883(6) . ?
Si4 C92 1.928(8) . ?
O5 C79 1.454(8) . ?
O5 C82 1.457(9) . ?
O6 C83 1.435(7) . ?
O6 C86 1.467(7) . ?
C1 C2 1.388(8) . ?
C1 C6 1.389(8) . ?
C1 C7 1.492(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(8) . ?
C3 C4 1.397(8) . ?
C3 C25 1.481(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(8) . ?
C5 C6 1.394(9) . ?
C5 C43 1.496(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(8) . ?
C7 C12 1.416(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(8) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.406(10) . ?
C19 C24 1.382(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.405(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.347(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(8) . ?
C25 C30 1.397(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(8) . ?
C31 C32 1.398(10) . ?
C31 C36 1.396(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.395(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(9) . ?
C37 C42 1.401(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.368(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(9) . ?
C43 C48 1.412(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.421(9) . ?
C49 C50 1.389(11) . ?
C49 C54 1.376(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.368(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.348(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.413(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.404(9) . ?
C55 C60 1.380(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.400(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.347(15) . ?
C58 H58 0.9500 . ?
C58 C59 1.381(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.374(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(11) . ?
C61 C66 1.383(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.414(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.304(15) . ?
C64 H64 0.9500 . ?
C64 C65 1.397(18) . ?
C65 H65 0.9500 . ?
C65 C66 1.410(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.391(8) . ?
C73 C78 1.391(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.382(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.369(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.397(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.380(9) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.509(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.529(14) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.497(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.517(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 H84C 0.9900 . ?
C84 H84D 0.9900 . ?
C84 C85 1.526(11) . ?
C84 C99 1.529(18) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.488(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 H86C 0.9900 . ?
C86 H86D 0.9900 . ?
C86 C99 1.485(17) . ?
C92 C87 1.3900 . ?
C92 C91 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C90 H90 0.9500 . ?
C90 C91 1.3900 . ?
C91 H91 0.9500 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C98 H98 0.9500 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
O7 C100 1.561(19) . ?
O7 C103 1.400(17) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.496(19) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.492(18) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.537(19) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
O8 C104 1.444(17) . ?
O8 C107 1.360(16) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 C105 1.533(18) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C105 C106 1.473(18) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C106 C107 1.467(17) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ce1 O2 101.49(14) . . ?
O1 Ce1 O3 94.99(15) . . ?
O1 Ce1 O4 96.87(14) . . ?
O1 Ce1 O5 170.88(14) . . ?
O1 Ce1 O6 92.34(14) . . ?
O2 Ce1 O3 99.42(15) . . ?
O2 Ce1 O4 96.92(14) . . ?
O2 Ce1 O5 87.55(14) . . ?
O2 Ce1 O6 165.92(13) . . ?
O3 Ce1 O5 82.26(15) . . ?
O3 Ce1 O6 81.76(14) . . ?
O4 Ce1 O3 157.45(14) . . ?
O4 Ce1 O5 83.03(15) . . ?
O4 Ce1 O6 78.66(14) . . ?
O5 Ce1 O6 78.67(14) . . ?
O1 Si1 C12 112.6(2) . . ?
O1 Si1 C13 109.2(9) . . ?
O1 Si1 C19 109.2(3) . . ?
O1 Si1 C93 108.4(9) . . ?
C12 Si1 C93 100.7(10) . . ?
C13 Si1 C12 106.6(9) . . ?
C13 Si1 C19 108.7(7) . . ?
C19 Si1 C12 110.4(3) . . ?
C19 Si1 C93 115.5(8) . . ?
O2 Si2 C30 112.0(2) . . ?
O2 Si2 C31 108.9(2) . . ?
O2 Si2 C37 110.2(2) . . ?
C31 Si2 C30 107.0(3) . . ?
C37 Si2 C30 110.1(3) . . ?
C37 Si2 C31 108.6(3) . . ?
O3 Si3 C48 113.4(3) . . ?
O3 Si3 C49 108.6(2) . . ?
O3 Si3 C55 109.7(3) . . ?
C48 Si3 C49 107.5(3) . . ?
C48 Si3 C55 108.5(3) . . ?
C49 Si3 C55 109.1(3) . . ?
O4 Si4 C61 109.9(3) . . ?
O4 Si4 C67 111.4(6) . . ?
O4 Si4 C73 110.7(2) . . ?
O4 Si4 C92 108.4(5) . . ?
C61 Si4 C73 110.2(3) . . ?
C61 Si4 C92 113.1(5) . . ?
C67 Si4 C61 101.4(6) . . ?
C67 Si4 C73 112.8(6) . . ?
C73 Si4 C92 104.4(5) . . ?
Si1 O1 Ce1 176.2(2) . . ?
Si2 O2 Ce1 167.6(2) . . ?
Si3 O3 Ce1 169.9(3) . . ?
Si4 O4 Ce1 169.0(2) . . ?
C79 O5 Ce1 129.0(4) . . ?
C79 O5 C82 107.6(5) . . ?
C82 O5 Ce1 123.3(4) . . ?
C83 O6 Ce1 123.5(3) . . ?
C83 O6 C86 108.2(4) . . ?
C86 O6 Ce1 128.3(3) . . ?
C2 C1 C6 119.4(5) . . ?
C2 C1 C7 119.1(5) . . ?
C6 C1 C7 121.5(5) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 119.1(5) . . ?
C2 C3 C25 119.3(5) . . ?
C4 C3 C25 121.5(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 C43 120.8(6) . . ?
C6 C5 C43 120.1(6) . . ?
C1 C6 C5 120.9(5) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 118.5(5) . . ?
C8 C7 C12 119.7(5) . . ?
C12 C7 C1 121.7(5) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(6) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 118.4 . . ?
C10 C11 C12 123.2(6) . . ?
C12 C11 H11 118.4 . . ?
C7 C12 Si1 125.8(4) . . ?
C11 C12 Si1 117.3(4) . . ?
C11 C12 C7 116.9(5) . . ?
C14 C13 Si1 117.4(11) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 Si1 122.2(11) . . ?
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 . . ?
C20 C19 Si1 121.2(6) . . ?
C24 C19 Si1 121.1(5) . . ?
C24 C19 C20 117.5(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(9) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(9) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(8) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1(9) . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 122.1(7) . . ?
C19 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C3 117.4(6) . . ?
C30 C25 C3 122.9(5) . . ?
C30 C25 C26 119.5(6) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(7) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(7) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(7) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 121.9(7) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 Si2 124.4(4) . . ?
C25 C30 C29 117.4(6) . . ?
C29 C30 Si2 118.1(5) . . ?
C32 C31 Si2 121.5(5) . . ?
C36 C31 Si2 120.4(5) . . ?
C36 C31 C32 117.7(5) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(7) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.0(7) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 Si2 121.8(5) . . ?
C38 C37 C42 117.4(6) . . ?
C42 C37 Si2 120.7(4) . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(7) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(7) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.7(7) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.4(6) . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C5 118.9(6) . . ?
C44 C43 C48 120.5(6) . . ?
C48 C43 C5 120.6(6) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.6(8) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.5(8) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.7(7) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 118.7 . . ?
C46 C47 C48 122.5(8) . . ?
C48 C47 H47 118.7 . . ?
C43 C48 Si3 126.2(5) . . ?
C43 C48 C47 116.1(7) . . ?
C47 C48 Si3 117.8(6) . . ?
C50 C49 Si3 121.6(6) . . ?
C54 C49 Si3 121.7(6) . . ?
C54 C49 C50 116.4(7) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 C49 122.4(10) . . ?
C51 C50 H50 118.8 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(10) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(9) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 121.3 . . ?
C52 C53 C54 117.5(11) . . ?
C54 C53 H53 121.3 . . ?
C49 C54 C53 122.4(9) . . ?
C49 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C56 C55 Si3 120.6(6) . . ?
C60 C55 Si3 121.5(5) . . ?
C60 C55 C56 117.8(7) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.2(9) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.2 . . ?
C58 C57 C56 121.6(8) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 H58 120.3 . . ?
C57 C58 C59 119.5(8) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(9) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.1 . . ?
C59 C60 C55 121.8(7) . . ?
C59 C60 H60 119.1 . . ?
C62 C61 Si4 122.6(5) . . ?
C66 C61 Si4 120.2(6) . . ?
C66 C61 C62 116.9(7) . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.3(8) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 118.5 . . ?
C64 C63 C62 123.1(10) . . ?
C64 C63 H63 118.5 . . ?
C63 C64 H64 121.0 . . ?
C63 C64 C65 118.0(9) . . ?
C65 C64 H64 121.0 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 120.9(10) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 120.6(10) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C68 C67 Si4 118.2(9) . . ?
C68 C67 C72 120.0 . . ?
C72 C67 Si4 121.8(9) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C72 C71 H71 120.0 . . ?
C67 C72 H72 120.0 . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C74 C73 Si4 122.3(5) . . ?
C78 C73 Si4 120.1(4) . . ?
C78 C73 C74 117.5(6) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.3(6) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.7(6) . . ?
C76 C75 H75 119.7 . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 119.1(6) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(6) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 H78 119.3 . . ?
C77 C78 C73 121.4(6) . . ?
C77 C78 H78 119.3 . . ?
O5 C79 H79A 110.8 . . ?
O5 C79 H79B 110.8 . . ?
O5 C79 C80 104.5(6) . . ?
H79A C79 H79B 108.9 . . ?
C80 C79 H79A 110.8 . . ?
C80 C79 H79B 110.8 . . ?
C79 C80 H80A 111.4 . . ?
C79 C80 H80B 111.4 . . ?
C79 C80 C81 101.7(7) . . ?
H80A C80 H80B 109.3 . . ?
C81 C80 H80A 111.4 . . ?
C81 C80 H80B 111.4 . . ?
C80 C81 H81A 111.2 . . ?
C80 C81 H81B 111.2 . . ?
H81A C81 H81B 109.2 . . ?
C82 C81 C80 102.6(7) . . ?
C82 C81 H81A 111.2 . . ?
C82 C81 H81B 111.2 . . ?
O5 C82 C81 107.8(7) . . ?
O5 C82 H82A 110.1 . . ?
O5 C82 H82B 110.1 . . ?
C81 C82 H82A 110.1 . . ?
C81 C82 H82B 110.1 . . ?
H82A C82 H82B 108.5 . . ?
O6 C83 H83A 110.4 . . ?
O6 C83 H83B 110.4 . . ?
O6 C83 C84 106.6(5) . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
C83 C84 H84A 111.1 . . ?
C83 C84 H84B 111.1 . . ?
C83 C84 H84C 111.1 . . ?
C83 C84 H84D 111.1 . . ?
C83 C84 C85 103.5(6) . . ?
C83 C84 C99 103.4(9) . . ?
H84A C84 H84B 109.0 . . ?
H84C C84 H84D 109.0 . . ?
C85 C84 H84A 111.1 . . ?
C85 C84 H84B 111.1 . . ?
C99 C84 H84C 111.1 . . ?
C99 C84 H84D 111.1 . . ?
C84 C85 H85A 111.5 . . ?
C84 C85 H85B 111.5 . . ?
H85A C85 H85B 109.3 . . ?
C86 C85 C84 101.4(7) . . ?
C86 C85 H85A 111.5 . . ?
C86 C85 H85B 111.5 . . ?
O6 C86 C85 104.2(6) . . ?
O6 C86 H86A 110.9 . . ?
O6 C86 H86B 110.9 . . ?
O6 C86 H86C 110.3 . . ?
O6 C86 H86D 110.3 . . ?
O6 C86 C99 107.1(9) . . ?
C85 C86 H86A 110.9 . . ?
C85 C86 H86B 110.9 . . ?
H86A C86 H86B 108.9 . . ?
H86C C86 H86D 108.5 . . ?
C99 C86 H86C 110.3 . . ?
C99 C86 H86D 110.3 . . ?
C87 C92 Si4 122.6(7) . . ?
C87 C92 C91 120.0 . . ?
C91 C92 Si4 117.3(7) . . ?
C92 C87 H87 120.0 . . ?
C92 C87 C88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 120.0 . . ?
C89 C90 C91 120.0 . . ?
C91 C90 H90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C94 C93 Si1 113.7(12) . . ?
C94 C93 C98 120.0 . . ?
C98 C93 Si1 126.3(12) . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C93 C98 H98 120.0 . . ?
C97 C98 C93 120.0 . . ?
C97 C98 H98 120.0 . . ?
C84 C99 H99A 111.5 . . ?
C84 C99 H99B 111.5 . . ?
C86 C99 C84 101.4(12) . . ?
C86 C99 H99A 111.5 . . ?
C86 C99 H99B 111.5 . . ?
H99A C99 H99B 109.3 . . ?
C103 O7 C100 103.7(14) . . ?
O7 C100 H10A 110.6 . . ?
O7 C100 H10B 110.6 . . ?
H10A C100 H10B 108.7 . . ?
C101 C100 O7 105.8(16) . . ?
C101 C100 H10A 110.6 . . ?
C101 C100 H10B 110.6 . . ?
C100 C101 H10C 110.3 . . ?
C100 C101 H10D 110.3 . . ?
H10C C101 H10D 108.5 . . ?
C102 C101 C100 107.3(17) . . ?
C102 C101 H10C 110.3 . . ?
C102 C101 H10D 110.3 . . ?
C101 C102 H10E 111.6 . . ?
C101 C102 H10F 111.6 . . ?
C101 C102 C103 100.6(16) . . ?
H10E C102 H10F 109.4 . . ?
C103 C102 H10E 111.6 . . ?
C103 C102 H10F 111.6 . . ?
O7 C103 C102 108.1(15) . . ?
O7 C103 H10G 110.1 . . ?
O7 C103 H10H 110.1 . . ?
C102 C103 H10G 110.1 . . ?
C102 C103 H10H 110.1 . . ?
H10G C103 H10H 108.4 . . ?
C107 O8 C104 112.4(13) . . ?
O8 C104 H10I 111.9 . . ?
O8 C104 H10J 111.9 . . ?
O8 C104 C105 99.4(14) . . ?
H10I C104 H10J 109.6 . . ?
C105 C104 H10I 111.9 . . ?
C105 C104 H10J 111.9 . . ?
C104 C105 H10K 109.3 . . ?
C104 C105 H10L 109.3 . . ?
H10K C105 H10L 108.0 . . ?
C106 C105 C104 111.5(14) . . ?
C106 C105 H10K 109.3 . . ?
C106 C105 H10L 109.3 . . ?
C105 C106 H10M 111.6 . . ?
C105 C106 H10N 111.6 . . ?
H10M C106 H10N 109.4 . . ?
C107 C106 C105 101.0(15) . . ?
C107 C106 H10M 111.6 . . ?
C107 C106 H10N 111.6 . . ?
O8 C107 C106 109.8(15) . . ?
O8 C107 H10O 109.7 . . ?
O8 C107 H10P 109.7 . . ?
C106 C107 H10O 109.7 . . ?
C106 C107 H10P 109.7 . . ?
H10O C107 H10P 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
Ce1 O5 C79 C80 152.3(5) . . . . ?
Ce1 O5 C82 C81 -176.0(5) . . . . ?
Ce1 O6 C83 C84 -175.9(5) . . . . ?
Ce1 O6 C86 C85 152.8(6) . . . . ?
Ce1 O6 C86 C99 -160.5(11) . . . . ?
Si1 C13 C14 C15 -173.3(18) . . . . ?
Si1 C13 C18 C17 172.9(19) . . . . ?
Si1 C19 C20 C21 -175.0(6) . . . . ?
Si1 C19 C24 C23 173.8(5) . . . . ?
Si1 C93 C94 C95 -178.9(19) . . . . ?
Si1 C93 C98 C97 179(2) . . . . ?
Si2 C31 C32 C33 174.1(5) . . . . ?
Si2 C31 C36 C35 -174.2(5) . . . . ?
Si2 C37 C38 C39 -175.7(5) . . . . ?
Si2 C37 C42 C41 175.2(5) . . . . ?
Si3 C49 C50 C51 173.6(7) . . . . ?
Si3 C49 C54 C53 -170.9(7) . . . . ?
Si3 C55 C56 C57 -175.9(8) . . . . ?
Si3 C55 C60 C59 175.7(6) . . . . ?
Si4 C61 C62 C63 -173.2(6) . . . . ?
Si4 C61 C66 C65 171.2(9) . . . . ?
Si4 C67 C68 C69 179.1(13) . . . . ?
Si4 C67 C72 C71 -179.0(13) . . . . ?
Si4 C73 C74 C75 -178.4(5) . . . . ?
Si4 C73 C78 C77 178.0(5) . . . . ?
Si4 C92 C87 C88 -178.7(11) . . . . ?
Si4 C92 C91 C90 178.7(10) . . . . ?
O1 Si1 C13 C14 -57.9(12) . . . . ?
O1 Si1 C13 C18 129.0(11) . . . . ?
O1 Si1 C19 C20 -175.4(5) . . . . ?
O1 Si1 C19 C24 9.4(5) . . . . ?
O2 Si2 C30 C25 -25.4(6) . . . . ?
O2 Si2 C30 C29 150.7(5) . . . . ?
O2 Si2 C31 C32 -88.1(5) . . . . ?
O2 Si2 C31 C36 85.2(5) . . . . ?
O2 Si2 C37 C38 -164.5(5) . . . . ?
O2 Si2 C37 C42 19.1(5) . . . . ?
O3 Si3 C48 C43 -37.4(6) . . . . ?
O3 Si3 C48 C47 142.2(5) . . . . ?
O3 Si3 C49 C50 -71.4(7) . . . . ?
O3 Si3 C49 C54 101.9(6) . . . . ?
O3 Si3 C55 C56 175.5(6) . . . . ?
O3 Si3 C55 C60 0.1(7) . . . . ?
O4 Si4 C61 C62 88.0(6) . . . . ?
O4 Si4 C61 C66 -86.4(8) . . . . ?
O4 Si4 C67 C68 8.9(10) . . . . ?
O4 Si4 C67 C72 -172.1(8) . . . . ?
O4 Si4 C73 C74 -152.6(5) . . . . ?
O4 Si4 C73 C78 29.5(5) . . . . ?
O5 C79 C80 C81 38.7(8) . . . . ?
O6 C83 C84 C85 18.8(9) . . . . ?
O6 C83 C84 C99 -26.2(13) . . . . ?
O6 C86 C99 C84 -32.9(17) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C1 C2 C3 C25 -176.7(5) . . . . ?
C1 C7 C8 C9 179.6(6) . . . . ?
C1 C7 C12 Si1 -2.8(8) . . . . ?
C1 C7 C12 C11 179.7(5) . . . . ?
C2 C1 C6 C5 -1.7(8) . . . . ?
C2 C1 C7 C8 -53.6(7) . . . . ?
C2 C1 C7 C12 124.0(6) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C2 C3 C25 C26 122.6(6) . . . . ?
C2 C3 C25 C30 -53.5(8) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C3 C4 C5 C43 -178.4(5) . . . . ?
C3 C25 C26 C27 -173.0(6) . . . . ?
C3 C25 C30 Si2 -13.0(8) . . . . ?
C3 C25 C30 C29 170.8(6) . . . . ?
C4 C3 C25 C26 -53.2(8) . . . . ?
C4 C3 C25 C30 130.7(6) . . . . ?
C4 C5 C6 C1 1.5(8) . . . . ?
C4 C5 C43 C44 120.1(7) . . . . ?
C4 C5 C43 C48 -58.7(8) . . . . ?
C5 C43 C44 C45 -177.0(7) . . . . ?
C5 C43 C48 Si3 -3.6(9) . . . . ?
C5 C43 C48 C47 176.8(6) . . . . ?
C6 C1 C2 C3 1.3(8) . . . . ?
C6 C1 C7 C8 124.9(6) . . . . ?
C6 C1 C7 C12 -57.5(7) . . . . ?
C6 C5 C43 C44 -57.3(8) . . . . ?
C6 C5 C43 C48 123.8(6) . . . . ?
C7 C1 C2 C3 179.9(5) . . . . ?
C7 C1 C6 C5 179.8(5) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C7 C12 Si1 174.7(5) . . . . ?
C8 C7 C12 C11 -2.7(8) . . . . ?
C8 C9 C10 C11 -1.6(10) . . . . ?
C9 C10 C11 C12 0.7(10) . . . . ?
C10 C11 C12 Si1 -176.2(5) . . . . ?
C10 C11 C12 C7 1.5(9) . . . . ?
C12 Si1 C13 C14 64.0(12) . . . . ?
C12 Si1 C13 C18 -109.1(12) . . . . ?
C12 Si1 C19 C20 60.3(6) . . . . ?
C12 Si1 C19 C24 -114.9(5) . . . . ?
C12 C7 C8 C9 2.0(9) . . . . ?
C13 Si1 C19 C20 -56.3(11) . . . . ?
C13 Si1 C19 C24 128.5(10) . . . . ?
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 -177.0(8) . . . . ?
C19 Si1 C13 C18 9.9(15) . . . . ?
C19 C20 C21 C22 0.8(13) . . . . ?
C20 C19 C24 C23 -1.6(9) . . . . ?
C20 C21 C22 C23 -0.7(14) . . . . ?
C21 C22 C23 C24 -0.5(12) . . . . ?
C22 C23 C24 C19 1.7(10) . . . . ?
C24 C19 C20 C21 0.4(11) . . . . ?
C25 C3 C4 C5 176.4(5) . . . . ?
C25 C26 C27 C28 1.4(12) . . . . ?
C26 C25 C30 Si2 171.0(5) . . . . ?
C26 C25 C30 C29 -5.2(9) . . . . ?
C26 C27 C28 C29 -3.9(12) . . . . ?
C27 C28 C29 C30 1.9(12) . . . . ?
C28 C29 C30 Si2 -173.6(6) . . . . ?
C28 C29 C30 C25 2.8(10) . . . . ?
C30 Si2 O2 Ce1 -177.4(11) . . . . ?
C30 Si2 C31 C32 33.2(5) . . . . ?
C30 Si2 C31 C36 -153.5(5) . . . . ?
C30 Si2 C37 C38 71.5(6) . . . . ?
C30 Si2 C37 C42 -104.9(5) . . . . ?
C30 C25 C26 C27 3.2(10) . . . . ?
C31 Si2 O2 Ce1 -59.2(12) . . . . ?
C31 Si2 C30 C25 -144.7(5) . . . . ?
C31 Si2 C30 C29 31.5(6) . . . . ?
C31 Si2 C37 C38 -45.4(6) . . . . ?
C31 Si2 C37 C42 138.2(5) . . . . ?
C31 C32 C33 C34 -0.1(11) . . . . ?
C32 C31 C36 C35 -0.6(9) . . . . ?
C32 C33 C34 C35 -0.4(11) . . . . ?
C33 C34 C35 C36 0.3(11) . . . . ?
C34 C35 C36 C31 0.2(10) . . . . ?
C36 C31 C32 C33 0.6(9) . . . . ?
C37 Si2 O2 Ce1 59.7(11) . . . . ?
C37 Si2 C30 C25 97.5(5) . . . . ?
C37 Si2 C30 C29 -86.4(5) . . . . ?
C37 Si2 C31 C32 152.0(5) . . . . ?
C37 Si2 C31 C36 -34.7(5) . . . . ?
C37 C38 C39 C40 0.2(11) . . . . ?
C38 C37 C42 C41 -1.4(9) . . . . ?
C38 C39 C40 C41 -0.7(12) . . . . ?
C39 C40 C41 C42 0.1(11) . . . . ?
C40 C41 C42 C37 1.0(10) . . . . ?
C42 C37 C38 C39 0.8(10) . . . . ?
C43 C5 C6 C1 179.0(5) . . . . ?
C43 C44 C45 C46 -0.4(12) . . . . ?
C44 C43 C48 Si3 177.6(5) . . . . ?
C44 C43 C48 C47 -2.0(9) . . . . ?
C44 C45 C46 C47 -0.8(13) . . . . ?
C45 C46 C47 C48 0.6(12) . . . . ?
C46 C47 C48 Si3 -178.8(6) . . . . ?
C46 C47 C48 C43 0.8(11) . . . . ?
C48 Si3 O3 Ce1 154.2(14) . . . . ?
C48 Si3 C49 C50 51.6(7) . . . . ?
C48 Si3 C49 C54 -135.1(6) . . . . ?
C48 Si3 C55 C56 51.2(7) . . . . ?
C48 Si3 C55 C60 -124.2(6) . . . . ?
C48 C43 C44 C45 1.9(11) . . . . ?
C49 Si3 O3 Ce1 -86.3(14) . . . . ?
C49 Si3 C48 C43 -157.4(5) . . . . ?
C49 Si3 C48 C47 22.1(6) . . . . ?
C49 Si3 C55 C56 -65.7(7) . . . . ?
C49 Si3 C55 C60 119.0(6) . . . . ?
C49 C50 C51 C52 -2.2(15) . . . . ?
C50 C49 C54 C53 2.7(12) . . . . ?
C50 C51 C52 C53 1.7(17) . . . . ?
C51 C52 C53 C54 0.9(17) . . . . ?
C52 C53 C54 C49 -3.2(15) . . . . ?
C54 C49 C50 C51 0.0(12) . . . . ?
C55 Si3 O3 Ce1 32.8(15) . . . . ?
C55 Si3 C48 C43 84.7(6) . . . . ?
C55 Si3 C48 C47 -95.8(6) . . . . ?
C55 Si3 C49 C50 169.1(6) . . . . ?
C55 Si3 C49 C54 -17.6(7) . . . . ?
C55 C56 C57 C58 0.1(17) . . . . ?
C56 C55 C60 C59 0.2(12) . . . . ?
C56 C57 C58 C59 0.3(18) . . . . ?
C57 C58 C59 C60 -0.4(16) . . . . ?
C58 C59 C60 C55 0.1(13) . . . . ?
C60 C55 C56 C57 -0.3(13) . . . . ?
C61 Si4 O4 Ce1 -102.2(13) . . . . ?
C61 Si4 C67 C68 -108.0(8) . . . . ?
C61 Si4 C67 C72 71.1(10) . . . . ?
C61 Si4 C73 C74 -30.8(6) . . . . ?
C61 Si4 C73 C78 151.3(5) . . . . ?
C61 C62 C63 C64 0.2(13) . . . . ?
C62 C61 C66 C65 -3.6(14) . . . . ?
C62 C63 C64 C65 0.4(17) . . . . ?
C63 C64 C65 C66 -3(2) . . . . ?
C64 C65 C66 C61 4.3(19) . . . . ?
C66 C61 C62 C63 1.4(11) . . . . ?
C67 Si4 O4 Ce1 146.3(14) . . . . ?
C67 Si4 C61 C62 -154.0(8) . . . . ?
C67 Si4 C61 C66 31.6(9) . . . . ?
C67 Si4 C73 C74 81.7(8) . . . . ?
C67 Si4 C73 C78 -96.2(7) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C73 Si4 O4 Ce1 19.8(13) . . . . ?
C73 Si4 C61 C62 -34.3(6) . . . . ?
C73 Si4 C61 C66 151.3(7) . . . . ?
C73 Si4 C67 C68 134.2(8) . . . . ?
C73 Si4 C67 C72 -46.8(11) . . . . ?
C73 C74 C75 C76 0.4(10) . . . . ?
C74 C73 C78 C77 0.0(9) . . . . ?
C74 C75 C76 C77 0.0(11) . . . . ?
C75 C76 C77 C78 -0.5(10) . . . . ?
C76 C77 C78 C73 0.5(10) . . . . ?
C78 C73 C74 C75 -0.4(9) . . . . ?
C79 O5 C82 C81 2.4(8) . . . . ?
C79 C80 C81 C82 -36.4(9) . . . . ?
C80 C81 C82 O5 21.7(9) . . . . ?
C82 O5 C79 C80 -26.0(8) . . . . ?
C83 O6 C86 C85 -29.2(8) . . . . ?
C83 O6 C86 C99 17.5(13) . . . . ?
C83 C84 C85 C86 -35.6(10) . . . . ?
C83 C84 C99 C86 35.5(17) . . . . ?
C84 C85 C86 O6 39.6(9) . . . . ?
C86 O6 C83 C84 6.0(8) . . . . ?
C92 Si4 O4 Ce1 133.8(13) . . . . ?
C92 Si4 C61 C62 -150.7(7) . . . . ?
C92 Si4 C61 C66 34.9(9) . . . . ?
C92 Si4 C73 C74 90.9(7) . . . . ?
C92 Si4 C73 C78 -86.9(6) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
C87 C92 C91 C90 0.0 . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C91 C92 C87 C88 0.0 . . . . ?
C93 Si1 C19 C20 -53.0(12) . . . . ?
C93 Si1 C19 C24 131.8(12) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C93 0.0 . . . . ?
C98 C93 C94 C95 0.0 . . . . ?
O7 C100 C101 C102 9(2) . . . . ?
C100 O7 C103 C102 -33.6(19) . . . . ?
C100 C101 C102 C103 -28(2) . . . . ?
C101 C102 C103 O7 39(2) . . . . ?
C103 O7 C100 C101 15(2) . . . . ?
O8 C104 C105 C106 3(2) . . . . ?
C104 O8 C107 C106 26(3) . . . . ?
C104 C105 C106 C107 10(2) . . . . ?
C105 C106 C107 O8 -22(2) . . . . ?
C107 O8 C104 C105 -18(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 304 electrons were 
found in a volume of 1444Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[C4H8O] per Asymmetric Unit 
which account for 320 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 -0.039 0.201 0.702 351.6 75.8 '2 THF'
2 0.013 0.130 0.450 8.7 0.0 ?
3 0.039 0.701 0.798 351.6 76.0 '2 THF'
4 -0.013 0.630 0.050 8.7 0.0 ?
5 0.461 0.299 0.298 351.6 83.3 '2 THF'
6 0.539 0.799 0.202 351.6 80.3 '2 THF'
7 0.487 0.870 0.950 8.7 0.0 ?
8 0.512 0.370 0.550 8.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-05-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.507
_oxdiff_exptl_absorpt_empirical_full_min 0.547
####################################################################### 
# 
# 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_mk1061
_database_code_depnum_ccdc_archive 'CCDC 2296832'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H66 N2 O4 Si4 Tb, C2 H3 N, 1.5[CH3CN]'
_chemical_formula_sum            'C87 H73.50 N4.50 O4 Si4 Tb'
_chemical_formula_weight         1517.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C87 H75.5 N4.5 O4 Si4 Tb1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   17.6194(3)
_cell_length_b                   13.8469(3)
_cell_length_c                   31.8914(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.3763(14)
_cell_angle_gamma                90
_cell_volume                     7778.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16717
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.0540
_cell_measurement_theta_min      2.6990
_shelx_estimated_absorpt_T_max   0.426
_shelx_estimated_absorpt_T_min   0.278
_exptl_absorpt_coefficient_mu    5.474
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 2 -1 0.1082
-1 1 -2 0.1088
-1 0 -1 0.0968
1 0 1 0.1459
1 -1 2 0.1825
2 1 -2 0.1153
-1 0 0 0.1078
1 0 0 0.1321
2 0 -1 0.1268
-2 -2 20 0.1141
1 0 -2 0.1118
0 3 -20 0.1001
-11 2 6 0.1065
11 -2 -5 0.1326
0 0 -1 0.0882
4 -2 -19 0.0887
2 -1 -2 0.1265
-2 1 2 0.1015
-4 2 19 0.0941
0 0 1 0.1155
2 -6 -16 0.0968
-4 -2 -19 0.0813
-6 1 -17 0.0858
-1 1 1 0.1050
-1 5 17 0.0911
4 2 19 0.1253
-2 -8 -7 0.1181
-8 -2 -14 0.0804
-1 9 2 0.1195
5 7 10 0.1097
7 3 13 0.1277
-5 -8 -3 0.1082
-2 -1 -2 0.0859
-9 -2 -11 0.0829
-10 -4 6 0.0955
-4 -6 13 0.1218
-6 2 17 0.0902
-1 2 0 0.1106
2 8 10 0.1033
10 4 4 0.1141
0 8 -10 0.1165

_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.188
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.0000 2.0000 -1.0002 0.2645 -0.1104 -0.0040
-1.0000 1.0000 -1.9994 0.0446 -0.0247 0.1649
-1.0000 0.0000 -0.9997 -0.0383 0.0234 0.0904
1.0000 -0.0000 0.9997 0.0383 -0.0234 -0.0904
1.0000 -1.0000 1.9994 -0.0446 0.0247 -0.1649
2.0000 1.0000 -2.0004 0.2258 0.0031 -0.0229
-1.0000 -0.0000 0.0003 -0.0604 -0.0092 0.0626
1.0000 0.0000 -0.0003 0.0604 0.0092 -0.0626
2.0000 0.0000 -1.0006 0.1429 0.0511 -0.0974
-1.9103 -2.3154 19.7916 -0.6943 -0.4772 -0.5387
1.0000 0.0000 -2.0002 0.1047 0.0746 -0.0070
0.4737 2.6904 -19.7590 0.6296 0.4326 0.6453
-10.7153 1.9610 6.1094 -0.6632 -0.4568 0.5929
10.8123 -2.1340 -5.0752 0.6356 0.4378 -0.6358
-0.0000 0.0000 -1.0000 0.0221 0.0327 0.0278
3.5540 -2.1381 -19.2243 0.5104 0.8334 0.2120
2.0000 -1.0000 -2.0007 0.1043 0.1645 -0.1164
-2.0000 1.0000 2.0007 -0.1043 -0.1645 0.1164
-4.2813 2.4865 18.5278 -0.5177 -0.8455 -0.1308
0.0000 -0.0000 1.0000 -0.0221 -0.0327 -0.0278
1.9401 -5.5935 -15.9239 0.1298 0.9897 0.0598
-3.5976 -1.7823 -19.0752 0.0968 0.7339 0.6724
-6.1893 0.8838 -17.0219 0.0568 0.4276 0.9022
-1.0000 1.0000 1.0005 -0.0218 -0.1226 0.0815
-1.1695 5.1848 16.8488 -0.1286 -0.9798 -0.1529
3.7486 1.6473 19.0374 -0.0950 -0.7203 -0.6871
-2.4589 -8.1375 -7.4714 -0.4775 0.8784 -0.0185
-7.8907 -2.1045 -13.8417 -0.2979 0.5493 0.7807
-0.9716 8.9036 2.1632 0.4344 -0.7985 0.4167
4.5153 6.8838 10.3179 0.4625 -0.8512 -0.2480
7.3342 3.4198 13.4833 0.3522 -0.6489 -0.6744
-4.9386 -8.0062 -2.6663 -0.7257 0.6880 0.0094
-2.0000 -1.0000 -1.9995 -0.1373 0.1276 0.1341
-9.3291 -1.8718 -10.7648 -0.4388 0.4167 0.7961
-9.9334 -3.7890 5.8020 -0.9586 0.0248 0.2838
-4.1653 -6.1373 13.2761 -0.9184 0.0234 -0.3949
-5.9150 2.1627 17.2782 -0.6083 -0.7936 -0.0088
-1.0000 2.0000 0.0007 0.0611 -0.1707 0.1561
1.9690 7.8133 9.5127 0.3830 -0.9234 -0.0227
9.8640 4.1849 3.6517 0.7691 -0.3662 -0.5238
-0.0334 7.9617 -9.5667 0.6936 -0.3306 0.6400

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            42724
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.539
_diffrn_reflns_theta_min         2.772
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  30.00   1.00    5.00    --  -43.01  89.00-175.00   58
  2  ω     11.00  36.00   1.00    5.00    --   43.01 -89.00  69.00   25
  3  ω     46.00  75.00   1.00   20.00    --  103.18 -89.00  69.00   29
  4  ω    116.00 141.00   1.00   20.00    --  103.18  89.00-175.00   25
  5  ω   -116.00 -20.00   1.00    5.00    --  -43.01 -37.00-120.00   96
  6  ω      9.00  77.00   1.00    5.00    --   43.01 -99.00  30.00   68
  7  ω     38.00  97.00   1.00    5.00    --   43.01-125.00 -90.00   59
  8  ω     73.00  98.00   1.00   20.00    --  103.18-111.00-150.00   25
  9  ω    104.00 176.00   1.00   20.00    --  103.18 111.00 -30.00   72
 10  ω    104.00 173.00   1.00   20.00    --  103.18  77.00-180.00   69
 11  ω    108.00 175.00   1.00   20.00    --  103.18  77.00 -90.00   67
 12  ω    150.00 176.00   1.00   20.00    --  103.18  77.00  60.00   26
 13  ω    103.00 129.00   1.00   20.00    --  103.18  77.00  60.00   26
 14  ω     21.00  98.00   1.00   20.00    --  103.18 -94.00 120.00   77
 15  ω     61.00 143.00   1.00   20.00    --  103.18 178.00 -30.00   82
 16  ω    112.00 140.00   1.00   20.00    --  103.18  77.00-120.00   28
 17  ω    112.00 169.00   1.00   20.00    --  103.18  77.00 120.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0603878000
_diffrn_orient_matrix_UB_12      0.0607635000
_diffrn_orient_matrix_UB_13      -0.0221414000
_diffrn_orient_matrix_UB_21      0.0092247000
_diffrn_orient_matrix_UB_22      -0.0807408000
_diffrn_orient_matrix_UB_23      -0.0326680000
_diffrn_orient_matrix_UB_31      -0.0626336000
_diffrn_orient_matrix_UB_32      0.0467204000
_diffrn_orient_matrix_UB_33      -0.0278007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11807
_reflns_number_total             15006
_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       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         15006
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.072
_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)+(0.0434P)²+5.1014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a 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), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
3.b Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.25152(2) 0.50276(2) 0.34001(2) 0.03244(6) Uani 1 1 d . . . . .
Si1 Si 0.34047(5) 0.28852(7) 0.38346(3) 0.03547(18) Uani 1 1 d . . . . .
Si2 Si 0.25535(6) 0.47137(7) 0.22660(3) 0.0418(2) Uani 1 1 d . . . . .
Si3 Si 0.05273(5) 0.46530(7) 0.36265(3) 0.03387(18) Uani 1 1 d . . . . .
Si4 Si 0.30375(5) 0.66798(7) 0.42527(3) 0.0405(2) Uani 1 1 d . . . . .
O1 O 0.30002(12) 0.37691(16) 0.35891(7) 0.0384(5) Uani 1 1 d . . . . .
O2 O 0.24396(13) 0.47569(17) 0.27601(7) 0.0411(5) Uani 1 1 d . . . . .
O3 O 0.14243(12) 0.47202(17) 0.35483(7) 0.0380(5) Uani 1 1 d . . . . .
O4 O 0.28719(13) 0.58560(17) 0.39085(7) 0.0425(5) Uani 1 1 d . . . . .
N1 N 0.38080(18) 0.5540(3) 0.31729(10) 0.0542(8) Uani 1 1 d . . . . .
N2 N 0.2087(2) 0.6630(2) 0.31515(10) 0.0547(8) Uani 1 1 d . . . . .
C1 C 0.23397(17) 0.2066(2) 0.30512(9) 0.0340(6) Uani 1 1 d . . . . .
C2 C 0.21776(18) 0.2475(2) 0.26616(10) 0.0369(7) Uani 1 1 d . . . . .
H2 H 0.254439 0.244685 0.244838 0.044 Uiso 1 1 calc R U . . .
C3 C 0.14843(18) 0.2925(2) 0.25803(10) 0.0357(7) Uani 1 1 d . . . . .
C4 C 0.09449(18) 0.2941(2) 0.28919(10) 0.0373(7) Uani 1 1 d . . . . .
H4 H 0.046682 0.323707 0.283603 0.045 Uiso 1 1 calc R U . . .
C5 C 0.10920(18) 0.2533(2) 0.32820(10) 0.0349(7) Uani 1 1 d . . . . .
C6 C 0.17933(17) 0.2090(2) 0.33562(10) 0.0341(6) Uani 1 1 d . . . . .
H6 H 0.189840 0.179872 0.362105 0.041 Uiso 1 1 calc R U . . .
C7 C 0.30785(18) 0.1563(2) 0.31367(10) 0.0370(7) Uani 1 1 d . . . . .
C8 C 0.3261(2) 0.0774(3) 0.28854(12) 0.0506(9) Uani 1 1 d . . . . .
H8 H 0.293593 0.060696 0.265476 0.061 Uiso 1 1 calc R U . . .
C9 C 0.3905(3) 0.0232(3) 0.29663(15) 0.0630(11) Uani 1 1 d . . . . .
H9 H 0.401522 -0.031300 0.279756 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4386(3) 0.0490(4) 0.32942(17) 0.0709(13) Uani 1 1 d . . . . .
H10 H 0.483209 0.012307 0.335163 0.085 Uiso 1 1 calc R U . . .
C11 C 0.4221(2) 0.1275(3) 0.35380(14) 0.0570(10) Uani 1 1 d . . . . .
H11 H 0.456462 0.144541 0.376000 0.068 Uiso 1 1 calc R U . . .
C12 C 0.35686(18) 0.1836(2) 0.34731(11) 0.0393(7) Uani 1 1 d . . . . .
C13 C 0.2826(2) 0.2472(3) 0.42866(11) 0.0462(8) Uani 1 1 d . . . . .
C14 C 0.2128(2) 0.2889(3) 0.43669(14) 0.0599(10) Uani 1 1 d . . . . .
H14 H 0.194086 0.338577 0.418703 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1701(3) 0.2603(5) 0.46979(19) 0.0933(18) Uani 1 1 d . . . . .
H15 H 0.122450 0.289858 0.474594 0.112 Uiso 1 1 calc R U . . .
C16 C 0.1964(4) 0.1894(6) 0.4957(2) 0.109(2) Uani 1 1 d . . . . .
H16 H 0.166921 0.169623 0.518721 0.131 Uiso 1 1 calc R U . . .
C17 C 0.2657(4) 0.1456(5) 0.48901(18) 0.0951(19) Uani 1 1 d . . . . .
H17 H 0.283868 0.096035 0.507239 0.114 Uiso 1 1 calc R U . . .
C18 C 0.3081(3) 0.1752(4) 0.45527(14) 0.0677(12) Uani 1 1 d . . . . .
H18 H 0.355587 0.145260 0.450411 0.081 Uiso 1 1 calc R U . . .
C19 C 0.43455(18) 0.3311(3) 0.40512(11) 0.0399(7) Uani 1 1 d . . . . .
C20 C 0.4446(2) 0.3512(3) 0.44760(12) 0.0498(9) Uani 1 1 d . . . . .
H20 H 0.404209 0.338399 0.466017 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5120(2) 0.3893(3) 0.46390(14) 0.0603(11) Uani 1 1 d . . . . .
H21 H 0.517505 0.402316 0.493070 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5706(2) 0.4082(3) 0.43742(15) 0.0629(12) Uani 1 1 d . . . . .
H22 H 0.617078 0.433521 0.448370 0.075 Uiso 1 1 calc R U . . .
C23 C 0.5622(2) 0.3905(3) 0.39526(15) 0.0617(11) Uani 1 1 d . . . . .
H23 H 0.602530 0.404602 0.376976 0.074 Uiso 1 1 calc R U . . .
C24 C 0.4948(2) 0.3520(3) 0.37933(12) 0.0513(9) Uani 1 1 d . . . . .
H24 H 0.489661 0.339607 0.350102 0.062 Uiso 1 1 calc R U . . .
C25 C 0.1296(2) 0.3355(3) 0.21602(10) 0.0399(7) Uani 1 1 d . . . . .
C26 C 0.0668(2) 0.2980(3) 0.19420(12) 0.0513(9) Uani 1 1 d . . . . .
H26 H 0.037720 0.248161 0.206496 0.062 Uiso 1 1 calc R U . . .
C27 C 0.0462(3) 0.3325(3) 0.15489(13) 0.0616(11) Uani 1 1 d . . . . .
H27 H 0.002298 0.307961 0.140657 0.074 Uiso 1 1 calc R U . . .
C28 C 0.0891(3) 0.4017(3) 0.13672(13) 0.0643(12) Uani 1 1 d . . . . .
H28 H 0.075958 0.423859 0.109290 0.077 Uiso 1 1 calc R U . . .
C29 C 0.1520(3) 0.4406(3) 0.15785(12) 0.0559(10) Uani 1 1 d . . . . .
H29 H 0.181109 0.489266 0.144726 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1731(2) 0.4088(3) 0.19834(10) 0.0434(8) Uani 1 1 d . . . . .
C31 C 0.3464(2) 0.4054(3) 0.21453(13) 0.0530(8) Uani 1 1 d . . . . .
C32 C 0.3708(3) 0.3960(4) 0.17389(15) 0.0697(11) Uani 1 1 d . . . . .
H32 H 0.341993 0.423614 0.151358 0.084 Uiso 1 1 calc R U . . .
C33 C 0.4389(3) 0.3450(4) 0.1657(2) 0.0872(13) Uani 1 1 d . . . . .
H33 H 0.455588 0.338742 0.137779 0.105 Uiso 1 1 calc R U . . .
C34 C 0.4798(3) 0.3054(4) 0.1977(2) 0.0953(14) Uani 1 1 d . . . . .
H34 H 0.525523 0.271954 0.191940 0.114 Uiso 1 1 calc R U . . .
C35 C 0.4566(3) 0.3127(4) 0.2380(2) 0.0866(13) Uani 1 1 d . . . . .
H35 H 0.485715 0.284432 0.260196 0.104 Uiso 1 1 calc R U . . .
C36 C 0.3896(2) 0.3621(3) 0.24638(16) 0.0631(9) Uani 1 1 d . . . . .
H36 H 0.373134 0.366252 0.274477 0.076 Uiso 1 1 calc R U . . .
C37 C 0.2614(2) 0.5986(3) 0.20536(11) 0.0510(9) Uani 1 1 d . . . . .
C38 C 0.3306(3) 0.6443(4) 0.20252(16) 0.0757(14) Uani 1 1 d . . . . .
H38 H 0.375761 0.609257 0.208934 0.091 Uiso 1 1 calc R U . . .
C39 C 0.3359(4) 0.7406(4) 0.1905(2) 0.101(2) Uani 1 1 d . . . . .
H39 H 0.384179 0.770858 0.189153 0.121 Uiso 1 1 calc R U . . .
C40 C 0.2710(4) 0.7919(4) 0.18057(19) 0.0914(18) Uani 1 1 d . . . . .
H40 H 0.274503 0.857462 0.172113 0.110 Uiso 1 1 calc R U . . .
C41 C 0.2015(4) 0.7484(4) 0.18285(17) 0.0786(14) Uani 1 1 d . . . . .
H41 H 0.156472 0.783083 0.175715 0.094 Uiso 1 1 calc R U . . .
C42 C 0.1976(3) 0.6523(3) 0.19582(14) 0.0642(11) Uani 1 1 d . . . . .
H42 H 0.149169 0.622940 0.198146 0.077 Uiso 1 1 calc R U . . .
C43 C 0.05014(17) 0.2530(2) 0.36083(10) 0.0351(7) Uani 1 1 d . . . . .
C44 C 0.0226(2) 0.1649(3) 0.37421(11) 0.0451(8) Uani 1 1 d . . . . .
H44 H 0.042543 0.107261 0.362667 0.054 Uiso 1 1 calc R U . . .
C45 C -0.0332(2) 0.1584(3) 0.40393(12) 0.0513(9) Uani 1 1 d . . . . .
H45 H -0.051358 0.097226 0.412657 0.062 Uiso 1 1 calc R U . . .
C46 C -0.0620(2) 0.2427(3) 0.42071(12) 0.0499(9) Uani 1 1 d . . . . .
H46 H -0.100423 0.239689 0.441077 0.060 Uiso 1 1 calc R U . . .
C47 C -0.03477(19) 0.3310(3) 0.40774(11) 0.0427(8) Uani 1 1 d . . . . .
H47 H -0.055016 0.388085 0.419623 0.051 Uiso 1 1 calc R U . . .
C48 C 0.02151(17) 0.3395(2) 0.37778(10) 0.0356(7) Uani 1 1 d . . . . .
C49 C -0.00302(18) 0.5023(2) 0.31443(10) 0.0377(7) Uani 1 1 d . . . . .
C50 C 0.0325(2) 0.5303(3) 0.27783(11) 0.0445(8) Uani 1 1 d . . . . .
H50 H 0.086343 0.533885 0.277465 0.053 Uiso 1 1 calc R U . . .
C51 C -0.0099(2) 0.5532(3) 0.24175(12) 0.0495(9) Uani 1 1 d . . . . .
H51 H 0.015059 0.571436 0.216886 0.059 Uiso 1 1 calc R U . . .
C52 C -0.0876(2) 0.5493(3) 0.24214(12) 0.0498(9) Uani 1 1 d . . . . .
H52 H -0.116403 0.565470 0.217556 0.060 Uiso 1 1 calc R U . . .
C53 C -0.1241(2) 0.5223(3) 0.27782(13) 0.0506(9) Uani 1 1 d . . . . .
H53 H -0.178003 0.519852 0.277955 0.061 Uiso 1 1 calc R U . . .
C54 C -0.08200(19) 0.4984(3) 0.31379(11) 0.0447(8) Uani 1 1 d . . . . .
H54 H -0.107536 0.479137 0.338323 0.054 Uiso 1 1 calc R U . . .
C55 C 0.02898(18) 0.5477(3) 0.40710(10) 0.0386(7) Uani 1 1 d . . . . .
C56 C 0.0688(2) 0.5375(3) 0.44534(12) 0.0496(9) Uani 1 1 d . . . . .
H56 H 0.104744 0.486752 0.448576 0.060 Uiso 1 1 calc R U . . .
C57 C 0.0571(2) 0.5986(3) 0.47811(12) 0.0549(10) Uani 1 1 d . . . . .
H57 H 0.084981 0.589823 0.503685 0.066 Uiso 1 1 calc R U . . .
C58 C 0.0053(2) 0.6731(3) 0.47456(12) 0.0553(10) Uani 1 1 d . . . . .
H58 H -0.002605 0.716015 0.497290 0.066 Uiso 1 1 calc R U . . .
C59 C -0.0344(3) 0.6835(4) 0.43753(14) 0.0709(13) Uani 1 1 d . . . . .
H59 H -0.070513 0.734196 0.434630 0.085 Uiso 1 1 calc R U . . .
C60 C -0.0231(2) 0.6221(3) 0.40435(12) 0.0599(11) Uani 1 1 d . . . . .
H60 H -0.051763 0.631094 0.379021 0.072 Uiso 1 1 calc R U . . .
C61 C 0.4083(2) 0.6964(3) 0.43026(11) 0.0471(8) Uani 1 1 d . . . . .
C62 C 0.4630(2) 0.6332(3) 0.41592(12) 0.0547(10) Uani 1 1 d . . . . .
H62 H 0.447640 0.575595 0.401934 0.066 Uiso 1 1 calc R U . . .
C63 C 0.5403(2) 0.6529(4) 0.42170(14) 0.0646(11) Uani 1 1 d . . . . .
H63 H 0.576838 0.609214 0.411245 0.078 Uiso 1 1 calc R U . . .
C64 C 0.5637(3) 0.7346(4) 0.44231(15) 0.0734(14) Uani 1 1 d . . . . .
H64 H 0.616270 0.747684 0.446226 0.088 Uiso 1 1 calc R U . . .
C65 C 0.5108(3) 0.7973(4) 0.45726(16) 0.0757(14) Uani 1 1 d . . . . .
H65 H 0.527039 0.853793 0.471794 0.091 Uiso 1 1 calc R U . . .
C66 C 0.4335(3) 0.7795(3) 0.45147(14) 0.0621(11) Uani 1 1 d . . . . .
H66 H 0.397554 0.823984 0.461973 0.075 Uiso 1 1 calc R U . . .
C67 C 0.27167(19) 0.6233(3) 0.47758(11) 0.0454(8) Uani 1 1 d . . . . .
C68 C 0.2622(2) 0.5248(3) 0.48475(13) 0.0543(10) Uani 1 1 d . . . . .
H68 H 0.271651 0.480366 0.462794 0.065 Uiso 1 1 calc R U . . .
C69 C 0.2393(3) 0.4904(4) 0.52322(16) 0.0728(14) Uani 1 1 d . . . . .
H69 H 0.232573 0.422930 0.527183 0.087 Uiso 1 1 calc R U . . .
C70 C 0.2263(3) 0.5526(6) 0.55551(15) 0.0837(18) Uani 1 1 d . . . . .
H70 H 0.210371 0.528735 0.581804 0.100 Uiso 1 1 calc R U . . .
C71 C 0.2363(3) 0.6494(5) 0.54972(14) 0.0754(15) Uani 1 1 d . . . . .
H71 H 0.228131 0.692685 0.572270 0.090 Uiso 1 1 calc R U . . .
C72 C 0.2584(2) 0.6852(4) 0.51109(12) 0.0600(11) Uani 1 1 d . . . . .
H72 H 0.264483 0.752877 0.507519 0.072 Uiso 1 1 calc R U . . .
C73 C 0.2518(2) 0.7838(3) 0.41280(12) 0.0492(9) Uani 1 1 d . . . . .
C74 C 0.2867(3) 0.8640(3) 0.39535(14) 0.0628(11) Uani 1 1 d . . . . .
H74 H 0.338832 0.860523 0.388540 0.075 Uiso 1 1 calc R U . . .
C75 C 0.2475(3) 0.9482(4) 0.38775(19) 0.0815(15) Uani 1 1 d . . . . .
H75 H 0.272674 1.002059 0.375996 0.098 Uiso 1 1 calc R U . . .
C76 C 0.1724(4) 0.9548(4) 0.3970(2) 0.096(2) Uani 1 1 d . . . . .
H76 H 0.145782 1.013529 0.392181 0.115 Uiso 1 1 calc R U . . .
C77 C 0.1351(3) 0.8762(4) 0.4134(2) 0.099(2) Uani 1 1 d . . . . .
H77 H 0.082578 0.880342 0.419335 0.118 Uiso 1 1 calc R U . . .
C78 C 0.1749(3) 0.7908(4) 0.42124(18) 0.0728(14) Uani 1 1 d . . . . .
H78 H 0.149171 0.736662 0.432473 0.087 Uiso 1 1 calc R U . . .
C79 C 0.4435(2) 0.5550(3) 0.31003(13) 0.0566(10) Uani 1 1 d . . . . .
C80 C 0.5243(3) 0.5545(5) 0.3022(2) 0.0956(19) Uani 1 1 d . . . . .
H80A H 0.532928 0.578817 0.273822 0.143 Uiso 1 1 calc R U . . .
H80B H 0.543762 0.488454 0.304673 0.143 Uiso 1 1 calc R U . . .
H80C H 0.550629 0.596035 0.322705 0.143 Uiso 1 1 calc R U . . .
C81 C 0.1897(3) 0.7370(3) 0.30445(14) 0.0655(12) Uani 1 1 d . . . . .
C82 C 0.1630(5) 0.8327(5) 0.2914(2) 0.120(3) Uani 1 1 d . . . . .
H82A H 0.117679 0.825945 0.273230 0.179 Uiso 1 1 calc R U . . .
H82B H 0.202957 0.865623 0.276042 0.179 Uiso 1 1 calc R U . . .
H82C H 0.150466 0.870672 0.316245 0.179 Uiso 1 1 calc R U . . .
N3 N 0.2981(3) 0.0568(5) 0.1635(2) 0.1065(17) Uani 1 1 d . . . . .
C83 C 0.2723(3) 0.1218(5) 0.14820(18) 0.0755(14) Uani 1 1 d . . . . .
C84 C 0.2374(4) 0.2060(5) 0.1284(2) 0.103(2) Uani 1 1 d . . . . .
H84A H 0.223219 0.190644 0.099297 0.155 Uiso 1 1 calc R U . . .
H84B H 0.273553 0.259768 0.129024 0.155 Uiso 1 1 calc R U . . .
H84C H 0.191951 0.224182 0.143691 0.155 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.026(2) . ?
Tb1 O2 2.076(2) . ?
Tb1 O3 2.035(2) . ?
Tb1 O4 2.071(2) . ?
Tb1 N1 2.509(3) . ?
Tb1 N2 2.468(3) . ?
Si1 O1 1.610(2) . ?
Si1 C12 1.881(4) . ?
Si1 C13 1.875(4) . ?
Si1 C19 1.876(3) . ?
Si2 O2 1.594(2) . ?
Si2 C30 1.897(4) . ?
Si2 C31 1.894(4) . ?
Si2 C37 1.892(4) . ?
Si3 O3 1.609(2) . ?
Si3 C48 1.892(3) . ?
Si3 C49 1.876(3) . ?
Si3 C55 1.874(3) . ?
Si4 O4 1.605(2) . ?
Si4 C61 1.886(4) . ?
Si4 C67 1.879(4) . ?
Si4 C73 1.884(4) . ?
N1 C79 1.135(5) . ?
N2 C81 1.128(5) . ?
C1 C2 1.389(4) . ?
C1 C6 1.385(4) . ?
C1 C7 1.495(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(5) . ?
C3 C4 1.392(5) . ?
C3 C25 1.496(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(5) . ?
C5 C6 1.395(4) . ?
C5 C43 1.489(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(5) . ?
C7 C12 1.412(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(5) . ?
C13 C14 1.388(6) . ?
C13 C18 1.378(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.369(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.358(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 C24 1.388(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(5) . ?
C25 C30 1.400(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.359(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.406(5) . ?
C31 C32 1.381(6) . ?
C31 C36 1.390(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.421(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.350(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.363(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.395(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 C42 1.376(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(5) . ?
C43 C48 1.412(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.385(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(5) . ?
C49 C50 1.393(5) . ?
C49 C54 1.392(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.393(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.373(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.399(5) . ?
C55 C60 1.382(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.364(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.365(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.376(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(6) . ?
C61 C66 1.401(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.396(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.367(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.368(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.394(6) . ?
C67 C72 1.394(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.367(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.364(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.392(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(6) . ?
C73 C78 1.392(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.373(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.365(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.380(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.395(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.450(6) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.464(7) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
N3 C83 1.116(8) . ?
C83 C84 1.453(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O2 98.85(9) . . ?
O1 Tb1 O3 98.33(9) . . ?
O1 Tb1 O4 97.21(9) . . ?
O1 Tb1 N1 87.13(11) . . ?
O1 Tb1 N2 172.83(11) . . ?
O2 Tb1 N1 78.73(10) . . ?
O2 Tb1 N2 80.48(10) . . ?
O3 Tb1 O2 98.73(9) . . ?
O3 Tb1 O4 101.80(9) . . ?
O3 Tb1 N1 174.30(10) . . ?
O3 Tb1 N2 88.82(11) . . ?
O4 Tb1 O2 151.71(10) . . ?
O4 Tb1 N1 78.98(10) . . ?
O4 Tb1 N2 80.69(10) . . ?
N2 Tb1 N1 85.74(13) . . ?
O1 Si1 C12 111.20(14) . . ?
O1 Si1 C13 111.29(15) . . ?
O1 Si1 C19 108.47(14) . . ?
C13 Si1 C12 109.27(17) . . ?
C13 Si1 C19 107.75(16) . . ?
C19 Si1 C12 108.75(15) . . ?
O2 Si2 C30 111.96(14) . . ?
O2 Si2 C31 110.27(16) . . ?
O2 Si2 C37 109.18(15) . . ?
C31 Si2 C30 108.90(16) . . ?
C37 Si2 C30 107.72(17) . . ?
C37 Si2 C31 108.74(19) . . ?
O3 Si3 C48 112.67(13) . . ?
O3 Si3 C49 110.73(14) . . ?
O3 Si3 C55 108.67(14) . . ?
C49 Si3 C48 108.09(14) . . ?
C55 Si3 C48 107.20(15) . . ?
C55 Si3 C49 109.38(15) . . ?
O4 Si4 C61 111.55(15) . . ?
O4 Si4 C67 108.64(16) . . ?
O4 Si4 C73 112.41(15) . . ?
C67 Si4 C61 107.92(15) . . ?
C67 Si4 C73 108.22(18) . . ?
C73 Si4 C61 107.96(18) . . ?
Si1 O1 Tb1 167.71(14) . . ?
Si2 O2 Tb1 166.33(15) . . ?
Si3 O3 Tb1 170.04(15) . . ?
Si4 O4 Tb1 167.34(15) . . ?
C79 N1 Tb1 163.3(4) . . ?
C81 N2 Tb1 178.7(3) . . ?
C2 C1 C7 120.8(3) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 C7 120.0(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 C25 121.4(3) . . ?
C4 C3 C25 119.5(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C43 120.7(3) . . ?
C6 C5 C43 120.8(3) . . ?
C1 C6 C5 121.3(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C1 118.1(3) . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 C1 121.8(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.7(4) . . ?
C12 C11 H11 118.6 . . ?
C7 C12 Si1 124.9(2) . . ?
C11 C12 Si1 118.4(3) . . ?
C11 C12 C7 116.7(3) . . ?
C14 C13 Si1 121.1(3) . . ?
C18 C13 Si1 121.3(3) . . ?
C18 C13 C14 117.7(4) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 118.9(5) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C17 121.2(5) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 Si1 120.8(3) . . ?
C24 C19 Si1 121.9(3) . . ?
C24 C19 C20 117.0(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(4) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.3(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.5(4) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C3 117.1(3) . . ?
C26 C25 C30 120.3(3) . . ?
C30 C25 C3 122.5(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(4) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 Si2 124.0(2) . . ?
C25 C30 C29 117.5(3) . . ?
C29 C30 Si2 118.4(3) . . ?
C32 C31 Si2 121.3(4) . . ?
C32 C31 C36 117.9(4) . . ?
C36 C31 Si2 120.7(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.9(6) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(6) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 121.4(5) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 Si2 120.6(4) . . ?
C42 C37 Si2 122.0(3) . . ?
C42 C37 C38 117.2(4) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.5 . . ?
C40 C41 C42 119.0(5) . . ?
C42 C41 H41 120.5 . . ?
C37 C42 C41 122.4(5) . . ?
C37 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C44 C43 C5 118.3(3) . . ?
C44 C43 C48 119.9(3) . . ?
C48 C43 C5 121.8(3) . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.9(3) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.6 . . ?
C44 C45 C46 118.9(4) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.5(3) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 Si3 125.1(2) . . ?
C47 C48 Si3 117.8(3) . . ?
C47 C48 C43 117.1(3) . . ?
C50 C49 Si3 121.7(2) . . ?
C54 C49 Si3 120.3(3) . . ?
C54 C49 C50 117.9(3) . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(3) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.1(4) . . ?
C53 C54 H54 119.5 . . ?
C56 C55 Si3 118.8(3) . . ?
C60 C55 Si3 124.5(3) . . ?
C60 C55 C56 116.7(3) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.6(4) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.8(4) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 H58 120.9 . . ?
C59 C58 C57 118.3(4) . . ?
C59 C58 H58 120.9 . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.3(4) . . ?
C60 C59 H59 119.3 . . ?
C55 C60 H60 119.3 . . ?
C59 C60 C55 121.3(4) . . ?
C59 C60 H60 119.3 . . ?
C62 C61 Si4 121.7(3) . . ?
C62 C61 C66 117.5(4) . . ?
C66 C61 Si4 120.6(3) . . ?
C61 C62 H62 119.5 . . ?
C61 C62 C63 121.1(4) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63 119.8 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.5(4) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 120.9(5) . . ?
C66 C65 H65 119.5 . . ?
C61 C66 H66 119.8 . . ?
C65 C66 C61 120.5(5) . . ?
C65 C66 H66 119.8 . . ?
C68 C67 Si4 120.5(3) . . ?
C68 C67 C72 116.9(4) . . ?
C72 C67 Si4 122.5(3) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.4(5) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.5(5) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.5(5) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.7 . . ?
C70 C71 C72 120.6(5) . . ?
C72 C71 H71 119.7 . . ?
C67 C72 H72 119.5 . . ?
C71 C72 C67 121.0(5) . . ?
C71 C72 H72 119.5 . . ?
C74 C73 Si4 123.2(3) . . ?
C78 C73 Si4 119.3(3) . . ?
C78 C73 C74 117.6(4) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 C73 121.5(5) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.3(5) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(5) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 120.2 . . ?
C76 C77 C78 119.6(6) . . ?
C78 C77 H77 120.2 . . ?
C73 C78 C77 120.8(5) . . ?
C73 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
N1 C79 C80 178.0(5) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N2 C81 C82 178.2(6) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N3 C83 C84 179.0(7) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si1 C13 C14 C15 -179.3(4) . . . . ?
Si1 C13 C18 C17 179.1(4) . . . . ?
Si1 C19 C20 C21 -175.3(3) . . . . ?
Si1 C19 C24 C23 175.0(3) . . . . ?
Si2 C31 C32 C33 -179.2(3) . . . . ?
Si2 C31 C36 C35 179.6(4) . . . . ?
Si2 C37 C38 C39 -174.3(5) . . . . ?
Si2 C37 C42 C41 175.6(4) . . . . ?
Si3 C49 C50 C51 177.0(3) . . . . ?
Si3 C49 C54 C53 -177.7(3) . . . . ?
Si3 C55 C56 C57 176.3(3) . . . . ?
Si3 C55 C60 C59 -176.0(4) . . . . ?
Si4 C61 C62 C63 -176.7(3) . . . . ?
Si4 C61 C66 C65 176.2(4) . . . . ?
Si4 C67 C68 C69 179.4(3) . . . . ?
Si4 C67 C72 C71 -178.5(3) . . . . ?
Si4 C73 C74 C75 -178.2(4) . . . . ?
Si4 C73 C78 C77 178.3(5) . . . . ?
O1 Si1 C12 C7 -34.8(3) . . . . ?
O1 Si1 C12 C11 145.4(3) . . . . ?
O1 Si1 C13 C14 2.4(4) . . . . ?
O1 Si1 C13 C18 -177.0(3) . . . . ?
O1 Si1 C19 C20 104.5(3) . . . . ?
O1 Si1 C19 C24 -69.8(3) . . . . ?
O2 Si2 C30 C25 -30.3(4) . . . . ?
O2 Si2 C30 C29 146.6(3) . . . . ?
O2 Si2 C31 C32 -177.0(3) . . . . ?
O2 Si2 C31 C36 5.1(4) . . . . ?
O2 Si2 C37 C38 90.9(4) . . . . ?
O2 Si2 C37 C42 -83.0(4) . . . . ?
O3 Si3 C48 C43 -38.3(3) . . . . ?
O3 Si3 C48 C47 142.4(2) . . . . ?
O3 Si3 C49 C50 0.4(3) . . . . ?
O3 Si3 C49 C54 177.6(3) . . . . ?
O3 Si3 C55 C56 -54.1(3) . . . . ?
O3 Si3 C55 C60 122.5(4) . . . . ?
O4 Si4 C61 C62 -18.6(4) . . . . ?
O4 Si4 C61 C66 166.1(3) . . . . ?
O4 Si4 C67 C68 20.2(3) . . . . ?
O4 Si4 C67 C72 -161.7(3) . . . . ?
O4 Si4 C73 C74 -102.0(3) . . . . ?
O4 Si4 C73 C78 78.1(4) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C25 -179.0(3) . . . . ?
C1 C7 C8 C9 -175.1(4) . . . . ?
C1 C7 C12 Si1 -3.7(5) . . . . ?
C1 C7 C12 C11 176.1(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C1 C7 C8 -59.0(5) . . . . ?
C2 C1 C7 C12 124.1(4) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C2 C3 C25 C26 119.4(4) . . . . ?
C2 C3 C25 C30 -59.4(5) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C3 C4 C5 C43 -178.2(3) . . . . ?
C3 C25 C26 C27 -178.9(4) . . . . ?
C3 C25 C30 Si2 -5.9(5) . . . . ?
C3 C25 C30 C29 177.2(3) . . . . ?
C4 C3 C25 C26 -58.0(5) . . . . ?
C4 C3 C25 C30 123.2(4) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
C4 C5 C43 C44 116.3(4) . . . . ?
C4 C5 C43 C48 -63.0(4) . . . . ?
C5 C43 C44 C45 -179.0(3) . . . . ?
C5 C43 C48 Si3 -0.4(4) . . . . ?
C5 C43 C48 C47 179.0(3) . . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
C6 C1 C7 C8 118.1(4) . . . . ?
C6 C1 C7 C12 -58.8(4) . . . . ?
C6 C5 C43 C44 -61.0(4) . . . . ?
C6 C5 C43 C48 119.7(3) . . . . ?
C7 C1 C2 C3 178.7(3) . . . . ?
C7 C1 C6 C5 -178.4(3) . . . . ?
C7 C8 C9 C10 -1.7(7) . . . . ?
C8 C7 C12 Si1 179.4(3) . . . . ?
C8 C7 C12 C11 -0.7(5) . . . . ?
C8 C9 C10 C11 0.3(8) . . . . ?
C9 C10 C11 C12 0.9(8) . . . . ?
C10 C11 C12 Si1 179.2(4) . . . . ?
C10 C11 C12 C7 -0.7(7) . . . . ?
C12 Si1 O1 Tb1 -177.2(7) . . . . ?
C12 Si1 C13 C14 -120.7(3) . . . . ?
C12 Si1 C13 C18 59.8(4) . . . . ?
C12 Si1 C19 C20 -134.4(3) . . . . ?
C12 Si1 C19 C24 51.3(4) . . . . ?
C12 C7 C8 C9 1.9(6) . . . . ?
C13 Si1 O1 Tb1 60.7(7) . . . . ?
C13 Si1 C12 C7 88.5(3) . . . . ?
C13 Si1 C12 C11 -91.4(3) . . . . ?
C13 Si1 C19 C20 -16.1(4) . . . . ?
C13 Si1 C19 C24 169.6(3) . . . . ?
C13 C14 C15 C16 0.1(9) . . . . ?
C14 C13 C18 C17 -0.3(7) . . . . ?
C14 C15 C16 C17 -0.1(11) . . . . ?
C15 C16 C17 C18 0.0(11) . . . . ?
C16 C17 C18 C13 0.3(9) . . . . ?
C18 C13 C14 C15 0.1(7) . . . . ?
C19 Si1 O1 Tb1 -57.7(7) . . . . ?
C19 Si1 C12 C7 -154.1(3) . . . . ?
C19 Si1 C12 C11 26.0(4) . . . . ?
C19 Si1 C13 C14 121.3(3) . . . . ?
C19 Si1 C13 C18 -58.2(4) . . . . ?
C19 C20 C21 C22 0.1(7) . . . . ?
C20 C19 C24 C23 0.4(6) . . . . ?
C20 C21 C22 C23 0.8(7) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C22 C23 C24 C19 0.4(7) . . . . ?
C24 C19 C20 C21 -0.7(6) . . . . ?
C25 C3 C4 C5 178.7(3) . . . . ?
C25 C26 C27 C28 2.0(7) . . . . ?
C26 C25 C30 Si2 175.4(3) . . . . ?
C26 C25 C30 C29 -1.5(6) . . . . ?
C26 C27 C28 C29 -2.2(8) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 Si2 -175.8(4) . . . . ?
C28 C29 C30 C25 1.4(6) . . . . ?
C30 Si2 O2 Tb1 -170.9(6) . . . . ?
C30 Si2 C31 C32 59.8(4) . . . . ?
C30 Si2 C31 C36 -118.1(3) . . . . ?
C30 Si2 C37 C38 -147.3(4) . . . . ?
C30 Si2 C37 C42 38.8(4) . . . . ?
C30 C25 C26 C27 -0.1(6) . . . . ?
C31 Si2 O2 Tb1 67.7(7) . . . . ?
C31 Si2 C30 C25 91.9(3) . . . . ?
C31 Si2 C30 C29 -91.2(3) . . . . ?
C31 Si2 C37 C38 -29.4(4) . . . . ?
C31 Si2 C37 C42 156.6(3) . . . . ?
C31 C32 C33 C34 0.1(7) . . . . ?
C32 C31 C36 C35 1.6(6) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C33 C34 C35 C36 -0.2(8) . . . . ?
C34 C35 C36 C31 -0.9(7) . . . . ?
C36 C31 C32 C33 -1.2(6) . . . . ?
C37 Si2 O2 Tb1 -51.7(7) . . . . ?
C37 Si2 C30 C25 -150.4(3) . . . . ?
C37 Si2 C30 C29 26.6(4) . . . . ?
C37 Si2 C31 C32 -57.3(4) . . . . ?
C37 Si2 C31 C36 124.8(3) . . . . ?
C37 C38 C39 C40 -0.9(10) . . . . ?
C38 C37 C42 C41 1.4(7) . . . . ?
C38 C39 C40 C41 0.5(11) . . . . ?
C39 C40 C41 C42 0.8(9) . . . . ?
C40 C41 C42 C37 -1.8(8) . . . . ?
C42 C37 C38 C39 -0.1(8) . . . . ?
C43 C5 C6 C1 178.3(3) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C44 C43 C48 Si3 -179.7(3) . . . . ?
C44 C43 C48 C47 -0.3(4) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C45 C46 C47 C48 0.2(6) . . . . ?
C46 C47 C48 Si3 179.4(3) . . . . ?
C46 C47 C48 C43 0.0(5) . . . . ?
C48 Si3 C49 C50 -123.5(3) . . . . ?
C48 Si3 C49 C54 53.8(3) . . . . ?
C48 Si3 C55 C56 67.9(3) . . . . ?
C48 Si3 C55 C60 -115.5(4) . . . . ?
C48 C43 C44 C45 0.3(5) . . . . ?
C49 Si3 C48 C43 84.4(3) . . . . ?
C49 Si3 C48 C47 -94.9(3) . . . . ?
C49 Si3 C55 C56 -175.1(3) . . . . ?
C49 Si3 C55 C60 1.5(4) . . . . ?
C49 C50 C51 C52 0.8(6) . . . . ?
C50 C49 C54 C53 -0.4(6) . . . . ?
C50 C51 C52 C53 -0.5(6) . . . . ?
C51 C52 C53 C54 -0.1(6) . . . . ?
C52 C53 C54 C49 0.6(6) . . . . ?
C54 C49 C50 C51 -0.3(5) . . . . ?
C55 Si3 C48 C43 -157.8(3) . . . . ?
C55 Si3 C48 C47 22.9(3) . . . . ?
C55 Si3 C49 C50 120.1(3) . . . . ?
C55 Si3 C49 C54 -62.6(3) . . . . ?
C55 C56 C57 C58 0.0(7) . . . . ?
C56 C55 C60 C59 0.7(7) . . . . ?
C56 C57 C58 C59 0.5(7) . . . . ?
C57 C58 C59 C60 -0.4(8) . . . . ?
C58 C59 C60 C55 -0.2(8) . . . . ?
C60 C55 C56 C57 -0.6(6) . . . . ?
C61 Si4 O4 Tb1 -119.6(7) . . . . ?
C61 Si4 C67 C68 -100.9(3) . . . . ?
C61 Si4 C67 C72 77.2(3) . . . . ?
C61 Si4 C73 C74 21.5(4) . . . . ?
C61 Si4 C73 C78 -158.5(4) . . . . ?
C61 C62 C63 C64 1.0(7) . . . . ?
C62 C61 C66 C65 0.7(6) . . . . ?
C62 C63 C64 C65 -0.1(7) . . . . ?
C63 C64 C65 C66 -0.5(8) . . . . ?
C64 C65 C66 C61 0.2(8) . . . . ?
C66 C61 C62 C63 -1.3(6) . . . . ?
C67 Si4 O4 Tb1 121.6(7) . . . . ?
C67 Si4 C61 C62 100.7(3) . . . . ?
C67 Si4 C61 C66 -74.7(4) . . . . ?
C67 Si4 C73 C74 138.1(3) . . . . ?
C67 Si4 C73 C78 -41.9(4) . . . . ?
C67 C68 C69 C70 -0.9(7) . . . . ?
C68 C67 C72 C71 -0.3(6) . . . . ?
C68 C69 C70 C71 -0.3(7) . . . . ?
C69 C70 C71 C72 1.1(7) . . . . ?
C70 C71 C72 C67 -0.8(7) . . . . ?
C72 C67 C68 C69 1.1(6) . . . . ?
C73 Si4 O4 Tb1 1.9(8) . . . . ?
C73 Si4 C61 C62 -142.6(3) . . . . ?
C73 Si4 C61 C66 42.1(4) . . . . ?
C73 Si4 C67 C68 142.5(3) . . . . ?
C73 Si4 C67 C72 -39.3(3) . . . . ?
C73 C74 C75 C76 -0.4(9) . . . . ?
C74 C73 C78 C77 -1.6(8) . . . . ?
C74 C75 C76 C77 -1.2(10) . . . . ?
C75 C76 C77 C78 1.3(11) . . . . ?
C76 C77 C78 C73 0.1(10) . . . . ?
C78 C73 C74 C75 1.8(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 128 electrons were 
found in a volume of 996Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.5[CH3CN] per Asymmetric Unit 
which account for 132 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 -0.686 0.000 0.500 467.7 64.4 '3 CH3CN'
2 -0.786 0.500 0.000 467.7 64.4 '3 CH3CN'
3 0.344 0.687 0.791 14.6 0.0 ?
4 0.344 0.813 0.291 14.6 0.0 ?
5 0.656 0.187 0.709 14.6 0.0 ?
6 0.656 0.313 0.209 14.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-08-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# 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_mt-364
_database_code_depnum_ccdc_archive 'CCDC 2296887'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H69 K N3 O4 Pr Si4, C2 H3 N, 3[CH3CN]'
_chemical_formula_sum            'C92 H81 K N7 O4 Pr Si4'
_chemical_formula_weight         1641.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C92 H86 N5 O5 Si4 K1 Pr1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   13.65640(10)
_cell_length_b                   43.2742(5)
_cell_length_c                   14.24030(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.1850(10)
_cell_angle_gamma                90
_cell_volume                     8282.97(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39035
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      75.5260
_cell_measurement_theta_min      2.0220
_shelx_estimated_absorpt_T_max   0.641
_shelx_estimated_absorpt_T_min   0.284
_exptl_absorpt_coefficient_mu    5.951
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 0 0.0452
-1 1 0 0.0443
0 1 0 0.0458
0 0 1 0.1452
0 -1 0 0.0417
0 1 -2 0.1185
-1 0 0 0.0418
1 0 0 0.0399
0 24 5 0.0783
-6 18 4 0.0716
5 -14 5 0.0841
-1 -2 1 0.1145
6 19 0 0.0378
-2 -18 7 0.1077
-1 26 3 0.0659
-1 27 -2 0.0523
-5 23 -1 0.0455
-3 21 -4 0.0786
-8 10 -1 0.0399
-1 -2 0 0.0472

_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0002 -1.9987 0.0000 -0.1159 0.0572 0.0387
-1.0000 0.9989 -0.0001 0.1146 -0.0237 -0.0266
-0.0002 0.9998 0.0001 0.0013 -0.0334 -0.0121
-0.0005 0.0008 0.9998 -0.0032 -0.0376 0.1032
0.0002 -0.9998 -0.0001 -0.0013 0.0334 0.0121
0.0008 0.9981 -1.9995 0.0076 0.0417 -0.2185
-0.9998 -0.0009 -0.0001 0.1133 0.0097 -0.0145
0.9998 0.0009 0.0001 -0.1133 -0.0097 0.0145
0.3714 24.2466 4.5112 -0.0252 -0.9838 0.1772
-6.2898 18.2675 3.6241 0.7247 -0.6863 0.0617
5.1693 -13.5587 4.9949 -0.6194 0.2158 0.7548
-0.9998 -1.9997 0.9995 0.1075 0.0390 0.1130
6.2458 19.3883 0.3485 -0.6837 -0.7217 -0.1086
-2.4790 -18.3346 6.8643 0.2350 0.3791 0.8950
-1.4197 25.9438 3.4338 0.1835 -0.9828 0.0195
-1.0182 27.3601 -1.6013 0.1560 -0.8449 -0.5117
-4.9131 22.8441 -0.7167 0.5886 -0.6895 -0.4220
-3.4308 20.9485 -4.3059 0.4298 -0.5056 -0.7481
-7.9318 9.9775 -0.9983 0.9149 -0.2196 -0.3388
-0.9993 -2.0005 -0.0003 0.1106 0.0765 0.0098

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            84003
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.748
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -35.00   0.50    0.50    --  -71.07   0.00-120.00   50
  2  ω    -77.00 -45.00   0.50    0.50    --  -71.07  97.00 -34.00   64
  3  ω    -60.00 -27.00   0.50    0.50    --  -64.90  97.00 -34.00   66
  4  ω    -68.00 -42.00   0.50    0.50    --  -76.25  90.00 104.66   52
  5  ω    -66.00 -41.00   0.50    0.50    --  -76.25  61.00 125.54   50
  6  ω    -54.00 -28.00   0.50    0.50    --  -64.90   0.00-150.00   52
  7  ω    -80.00 -55.00   0.50    0.50    --  -48.00 -72.00 -78.04   50
  8  ω   -114.00 -87.00   0.50    0.50    --  -76.25 -65.00 -35.70   54
  9  ω   -110.00 -85.00   0.50    0.50    --  -68.00 -58.00 -68.62   50
 10  ω   -113.00 -87.00   0.50    0.50    --  -72.00 -62.00  72.82   52
 11  ω   -118.00 -92.00   0.50    0.50    --  -76.25 -51.00   3.11   52
 12  ω   -118.00 -92.00   0.50    0.50    --  -72.00 -40.00  23.91   52
 13  ω    -92.00 -67.00   0.50    0.50    --  -52.00 -64.00 155.34   50
 14  ω     49.00  77.00   0.50    0.50    --   79.75  14.00  -1.45   56
 15  ω     89.00 118.00   0.50    0.50    --   79.75  67.00-124.34   58
 16  ω     46.00  77.00   0.50    0.50    --   40.00  72.00 -88.22   62
 17  ω     85.00 111.00   0.50    0.50    --   79.75  76.00 -22.01   52
 18  ω     89.00 114.00   0.50    0.50    --   79.75  61.00  42.00   50
 19  ω     90.00 116.00   0.50    0.50    --   79.75  69.00 100.04   52
 20  ω     45.00  73.00   0.50    0.50    --   36.00  67.00 158.12   56
 21  ω     89.00 114.00   0.50    0.50    --   79.75  60.00 143.48   50
 22  ω     84.00 110.00   0.50    0.50    --   79.75  27.00 127.20   52
 23  ω     94.00 119.00   0.50    0.50    --   79.75  27.00  92.97   50
 24  ω     74.00 126.00   0.50    0.50    --   79.75  25.00  42.42  104
 25  ω     91.00 118.00   0.50    0.50    --   79.75  47.00 -48.35   54
 26  ω     96.00 124.00   0.50    0.50    --   79.75  36.00-170.50   56
 27  ω    100.00 126.00   0.50    0.50    --   79.75  25.00-179.26   52
 28  ω     47.00  80.00   0.50    0.50    --   79.75  17.00 -80.40   66
 29  ω     92.00 118.00   0.50    0.50    --   79.75  26.00-104.75   52
 30  ω    100.00 126.00   0.50    0.50    --   79.75  17.00 -80.40   52
 31  ω     83.00 111.00   0.50    0.50    --   79.75  14.00  -1.45   56
 32  ω     39.00  64.00   0.50    0.50    --   79.75 -57.00  35.48   50
 33  ω     45.00  70.00   0.50    0.50    --   79.75 -78.00  71.76   50
 34  ω     62.00  88.00   0.50    0.50    --   79.75-128.00  -9.71   52
 35  ω     45.00  89.00   0.50    0.50    --   79.75-112.00 -10.81   88
 36  ω     68.00  94.00   0.50    0.50    --   76.57-125.00 -30.00   52
 37  ω     52.00  96.00   0.50    0.50    --   79.75-109.00 -79.90   88
 38  ω     79.00 105.00   0.50    0.50    --   79.75-123.00 -96.30   52
 39  ω     53.00 104.00   0.50    0.50    --   79.75-121.00-123.78  102
 40  ω     28.00  71.00   0.50    0.50    --   63.98 -97.00-141.00   86
 41  ω     38.00  63.00   0.50    0.50    --   75.80 -97.00-141.00   50
 42  ω     39.00  64.00   0.50    0.50    --   76.57 -97.00-141.00   50
 43  ω     44.00  73.00   0.50    0.50    --   79.75 -72.00-104.84   58
 44  ω     59.00  84.00   0.50    0.50    --   75.80 -95.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1133058000
_diffrn_orient_matrix_UB_12      0.0012975000
_diffrn_orient_matrix_UB_13      -0.0032244000
_diffrn_orient_matrix_UB_21      -0.0096488000
_diffrn_orient_matrix_UB_22      -0.0334386000
_diffrn_orient_matrix_UB_23      -0.0375708000
_diffrn_orient_matrix_UB_31      0.0144689000
_diffrn_orient_matrix_UB_32      -0.0121204000
_diffrn_orient_matrix_UB_33      0.1032401000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14190
_reflns_number_total             16596
_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       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         16596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+23.5686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1610
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a 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), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
2.b Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C86(H86A,H86B,
 H86C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.76094(2) 0.86984(2) 0.78889(2) 0.02633(9) Uani 1 1 d . . . . .
K1 K 0.87057(9) 0.88087(3) 1.04963(8) 0.0506(3) Uani 1 1 d . . . . .
Si1 Si 0.77775(9) 0.88307(3) 0.53131(8) 0.0296(2) Uani 1 1 d . . . . .
Si2 Si 0.66307(9) 0.78885(3) 0.79812(9) 0.0296(2) Uani 1 1 d . . . . .
Si3 Si 0.62251(9) 0.90872(3) 0.96028(8) 0.0284(2) Uani 1 1 d . . . . .
Si4 Si 1.02873(9) 0.85778(3) 0.87219(9) 0.0322(3) Uani 1 1 d . . . . .
O1 O 0.7892(2) 0.87255(7) 0.6397(2) 0.0321(7) Uani 1 1 d . . . . .
O2 O 0.7183(2) 0.82130(7) 0.8160(2) 0.0342(7) Uani 1 1 d . . . . .
O3 O 0.7094(2) 0.89223(7) 0.9172(2) 0.0292(6) Uani 1 1 d . . . . .
O4 O 0.9173(2) 0.86947(7) 0.8753(2) 0.0321(7) Uani 1 1 d . . . . .
N1 N 0.7739(4) 0.93189(11) 0.7617(3) 0.0440(10) Uani 1 1 d . . . . .
N2 N 0.9763(4) 0.92214(14) 1.1797(4) 0.0655(15) Uani 1 1 d . . . . .
N3 N 0.8145(6) 0.83169(17) 1.1491(5) 0.083(2) Uani 1 1 d . . . . .
C1 C 0.5541(3) 0.86576(10) 0.5957(3) 0.0298(9) Uani 1 1 d . . . . .
C2 C 0.5247(3) 0.83988(10) 0.6440(3) 0.0289(9) Uani 1 1 d . . . . .
H2 H 0.523739 0.820083 0.614999 0.035 Uiso 1 1 calc R U . . .
C3 C 0.4973(3) 0.84259(10) 0.7326(3) 0.0277(9) Uani 1 1 d . . . . .
C4 C 0.4957(3) 0.87201(10) 0.7732(3) 0.0299(9) Uani 1 1 d . . . . .
H4 H 0.473073 0.874211 0.832181 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5264(3) 0.89814(10) 0.7292(3) 0.0285(9) Uani 1 1 d . . . . .
C6 C 0.5577(3) 0.89458(10) 0.6414(3) 0.0302(9) Uani 1 1 d . . . . .
H6 H 0.581938 0.912028 0.612116 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5679(3) 0.86268(10) 0.4943(3) 0.0300(9) Uani 1 1 d . . . . .
C8 C 0.4861(4) 0.85053(12) 0.4322(3) 0.0375(10) Uani 1 1 d . . . . .
H8 H 0.430117 0.843680 0.457672 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4840(4) 0.84816(13) 0.3352(4) 0.0420(11) Uani 1 1 d . . . . .
H9 H 0.427408 0.839926 0.294375 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5665(4) 0.85808(12) 0.2984(3) 0.0396(11) Uani 1 1 d . . . . .
H10 H 0.565888 0.857254 0.231667 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6481(4) 0.86896(11) 0.3583(3) 0.0351(10) Uani 1 1 d . . . . .
H11 H 0.704041 0.875254 0.331734 0.042 Uiso 1 1 calc R U . . .
C12 C 0.6534(4) 0.87134(10) 0.4583(3) 0.0308(9) Uani 1 1 d . . . . .
C13 C 0.7903(4) 0.92611(11) 0.5160(3) 0.0348(10) Uani 1 1 d . . . . .
C14 C 0.7083(5) 0.94558(12) 0.4902(3) 0.0427(12) Uani 1 1 d . . . . .
H14 H 0.643573 0.936812 0.477246 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7188(5) 0.97736(13) 0.4830(4) 0.0513(15) Uani 1 1 d . . . . .
H15 H 0.661793 0.990101 0.465801 0.062 Uiso 1 1 calc R U . . .
C16 C 0.8130(6) 0.99037(14) 0.5011(4) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.820851 1.012072 0.495660 0.079 Uiso 1 1 calc R U . . .
C17 C 0.8950(5) 0.97179(14) 0.5269(4) 0.0575(16) Uani 1 1 d . . . . .
H17 H 0.959459 0.980766 0.540219 0.069 Uiso 1 1 calc R U . . .
C18 C 0.8843(4) 0.94013(13) 0.5335(4) 0.0449(12) Uani 1 1 d . . . . .
H18 H 0.941920 0.927621 0.550290 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8779(4) 0.86459(11) 0.4747(4) 0.0358(10) Uani 1 1 d . . . . .
C20 C 0.9081(4) 0.87582(12) 0.3911(4) 0.0395(11) Uani 1 1 d . . . . .
H20 H 0.879911 0.894465 0.363167 0.047 Uiso 1 1 calc R U . . .
C21 C 0.9774(4) 0.86038(14) 0.3490(4) 0.0470(13) Uani 1 1 d . . . . .
H21 H 0.997366 0.868620 0.293450 0.056 Uiso 1 1 calc R U . . .
C22 C 1.0182(4) 0.83270(15) 0.3879(4) 0.0518(14) Uani 1 1 d . . . . .
H22 H 1.064378 0.821692 0.357899 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9912(4) 0.82147(14) 0.4695(4) 0.0515(14) Uani 1 1 d . . . . .
H23 H 1.019418 0.802719 0.496480 0.062 Uiso 1 1 calc R U . . .
C24 C 0.9230(4) 0.83727(12) 0.5131(4) 0.0398(11) Uani 1 1 d . . . . .
H24 H 0.906449 0.829330 0.570534 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4648(3) 0.81550(11) 0.7853(3) 0.0300(9) Uani 1 1 d . . . . .
C26 C 0.3693(4) 0.81620(12) 0.8063(4) 0.0363(10) Uani 1 1 d . . . . .
H26 H 0.327283 0.833271 0.785572 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3338(4) 0.79240(12) 0.8570(4) 0.0397(11) Uani 1 1 d . . . . .
H27 H 0.268299 0.793184 0.870835 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3954(4) 0.76764(12) 0.8870(4) 0.0407(11) Uani 1 1 d . . . . .
H28 H 0.372361 0.751234 0.921757 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4909(4) 0.76681(11) 0.8663(4) 0.0370(10) Uani 1 1 d . . . . .
H29 H 0.531997 0.749521 0.886858 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5289(3) 0.79048(10) 0.8162(3) 0.0313(9) Uani 1 1 d . . . . .
C31 C 0.6579(4) 0.77576(10) 0.6718(4) 0.0334(10) Uani 1 1 d . . . . .
C32 C 0.5776(4) 0.75919(11) 0.6221(4) 0.0375(10) Uani 1 1 d . . . . .
H32 H 0.529150 0.751165 0.655854 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5667(4) 0.75414(12) 0.5248(4) 0.0437(12) Uani 1 1 d . . . . .
H33 H 0.510604 0.743059 0.492612 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6370(4) 0.76515(13) 0.4744(4) 0.0487(13) Uani 1 1 d . . . . .
H34 H 0.630101 0.761393 0.407788 0.058 Uiso 1 1 calc R U . . .
C35 C 0.7171(4) 0.78159(14) 0.5214(4) 0.0478(13) Uani 1 1 d . . . . .
H35 H 0.765150 0.789456 0.486894 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7281(4) 0.78676(12) 0.6186(4) 0.0393(11) Uani 1 1 d . . . . .
H36 H 0.784285 0.797980 0.649962 0.047 Uiso 1 1 calc R U . . .
C37 C 0.7244(3) 0.75941(11) 0.8860(3) 0.0316(9) Uani 1 1 d . . . . .
C38 C 0.7271(4) 0.72784(11) 0.8675(4) 0.0377(10) Uani 1 1 d . . . . .
H38 H 0.700392 0.720521 0.805333 0.045 Uiso 1 1 calc R U . . .
C39 C 0.7679(4) 0.70668(13) 0.9373(4) 0.0468(13) Uani 1 1 d . . . . .
H39 H 0.769178 0.685324 0.922113 0.056 Uiso 1 1 calc R U . . .
C40 C 0.8061(4) 0.71649(13) 1.0277(4) 0.0441(12) Uani 1 1 d . . . . .
H40 H 0.833167 0.702082 1.075654 0.053 Uiso 1 1 calc R U . . .
C41 C 0.8048(4) 0.74772(13) 1.0482(4) 0.0448(12) Uani 1 1 d . . . . .
H41 H 0.831692 0.754766 1.110592 0.054 Uiso 1 1 calc R U . . .
C42 C 0.7649(4) 0.76879(12) 0.9790(4) 0.0379(10) Uani 1 1 d . . . . .
H42 H 0.764809 0.790119 0.994845 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5150(3) 0.92919(10) 0.7717(3) 0.0304(9) Uani 1 1 d . . . . .
C44 C 0.4661(3) 0.95185(11) 0.7117(3) 0.0334(10) Uani 1 1 d . . . . .
H44 H 0.447471 0.947487 0.645597 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4437(4) 0.98043(12) 0.7452(4) 0.0384(11) Uani 1 1 d . . . . .
H45 H 0.412402 0.995748 0.702337 0.046 Uiso 1 1 calc R U . . .
C46 C 0.4676(4) 0.98655(12) 0.8422(4) 0.0406(11) Uani 1 1 d . . . . .
H46 H 0.449693 1.005729 0.866883 0.049 Uiso 1 1 calc R U . . .
C47 C 0.5179(4) 0.96438(11) 0.9030(4) 0.0362(10) Uani 1 1 d . . . . .
H47 H 0.535289 0.968980 0.969132 0.043 Uiso 1 1 calc R U . . .
C48 C 0.5438(3) 0.93546(10) 0.8703(3) 0.0295(9) Uani 1 1 d . . . . .
C49 C 0.6790(3) 0.93376(11) 1.0643(3) 0.0332(10) Uani 1 1 d . . . . .
C50 C 0.7396(4) 0.95893(13) 1.0520(4) 0.0474(13) Uani 1 1 d . . . . .
H50 H 0.751041 0.963671 0.989719 0.057 Uiso 1 1 calc R U . . .
C51 C 0.7833(5) 0.97712(15) 1.1275(5) 0.0584(16) Uani 1 1 d . . . . .
H51 H 0.822874 0.994331 1.116432 0.070 Uiso 1 1 calc R U . . .
C52 C 0.7695(5) 0.97036(15) 1.2190(4) 0.0544(16) Uani 1 1 d . . . . .
H52 H 0.799616 0.982844 1.271040 0.065 Uiso 1 1 calc R U . . .
C53 C 0.7124(5) 0.94559(15) 1.2341(4) 0.0543(15) Uani 1 1 d . . . . .
H53 H 0.703797 0.940616 1.297054 0.065 Uiso 1 1 calc R U . . .
C54 C 0.6669(4) 0.92764(13) 1.1580(3) 0.0427(12) Uani 1 1 d . . . . .
H54 H 0.626511 0.910733 1.169972 0.051 Uiso 1 1 calc R U . . .
C55 C 0.5449(4) 0.87833(12) 1.0074(3) 0.0344(10) Uani 1 1 d . . . . .
C56 C 0.4525(4) 0.88410(14) 1.0324(4) 0.0463(13) Uani 1 1 d . . . . .
H56 H 0.426607 0.904520 1.028150 0.056 Uiso 1 1 calc R U . . .
C57 C 0.3975(4) 0.86018(16) 1.0637(4) 0.0530(14) Uani 1 1 d . . . . .
H57 H 0.334554 0.864455 1.080309 0.064 Uiso 1 1 calc R U . . .
C58 C 0.4338(4) 0.83067(14) 1.0705(4) 0.0468(13) Uani 1 1 d . . . . .
H58 H 0.395846 0.814528 1.091684 0.056 Uiso 1 1 calc R U . . .
C59 C 0.5248(4) 0.82428(13) 1.0468(4) 0.0451(12) Uani 1 1 d . . . . .
H59 H 0.550397 0.803824 1.052289 0.054 Uiso 1 1 calc R U . . .
C60 C 0.5791(4) 0.84796(11) 1.0148(3) 0.0383(11) Uani 1 1 d . . . . .
H60 H 0.641503 0.843293 0.997418 0.046 Uiso 1 1 calc R U . . .
C61 C 1.0974(4) 0.85032(12) 0.9972(4) 0.0374(10) Uani 1 1 d . . . . .
C62 C 1.1093(4) 0.87370(13) 1.0662(4) 0.0421(12) Uani 1 1 d . . . . .
H62 H 1.085301 0.893862 1.048425 0.050 Uiso 1 1 calc R U . . .
C63 C 1.1551(4) 0.86828(14) 1.1598(4) 0.0469(13) Uani 1 1 d . . . . .
H63 H 1.161361 0.884535 1.205292 0.056 Uiso 1 1 calc R U . . .
C64 C 1.1911(4) 0.83949(15) 1.1864(4) 0.0496(14) Uani 1 1 d . . . . .
H64 H 1.222165 0.835780 1.250558 0.060 Uiso 1 1 calc R U . . .
C65 C 1.1824(4) 0.81567(14) 1.1202(4) 0.0482(13) Uani 1 1 d . . . . .
H65 H 1.207598 0.795714 1.138800 0.058 Uiso 1 1 calc R U . . .
C66 C 1.1368(4) 0.82112(12) 1.0266(4) 0.0408(11) Uani 1 1 d . . . . .
H66 H 1.132054 0.804794 0.981369 0.049 Uiso 1 1 calc R U . . .
C67 C 1.0276(3) 0.82077(12) 0.8029(3) 0.0349(10) Uani 1 1 d . . . . .
C68 C 0.9598(4) 0.79739(12) 0.8148(4) 0.0402(11) Uani 1 1 d . . . . .
H68 H 0.912984 0.801015 0.855592 0.048 Uiso 1 1 calc R U . . .
C69 C 0.9590(4) 0.76921(13) 0.7690(4) 0.0493(13) Uani 1 1 d . . . . .
H69 H 0.913111 0.753615 0.779251 0.059 Uiso 1 1 calc R U . . .
C70 C 1.0260(5) 0.76390(14) 0.7077(4) 0.0496(13) Uani 1 1 d . . . . .
H70 H 1.025040 0.744738 0.675024 0.060 Uiso 1 1 calc R U . . .
C71 C 1.0935(5) 0.78631(14) 0.6943(4) 0.0514(14) Uani 1 1 d . . . . .
H71 H 1.139750 0.782599 0.653022 0.062 Uiso 1 1 calc R U . . .
C72 C 1.0937(4) 0.81439(13) 0.7415(4) 0.0432(12) Uani 1 1 d . . . . .
H72 H 1.140587 0.829735 0.731524 0.052 Uiso 1 1 calc R U . . .
C73 C 1.1014(3) 0.88850(11) 0.8209(3) 0.0355(10) Uani 1 1 d . . . . .
C74 C 1.2041(4) 0.89225(12) 0.8499(4) 0.0401(11) Uani 1 1 d . . . . .
H74 H 1.239309 0.877890 0.893820 0.048 Uiso 1 1 calc R U . . .
C75 C 1.2562(4) 0.91624(13) 0.8167(4) 0.0455(12) Uani 1 1 d . . . . .
H75 H 1.326040 0.918102 0.837102 0.055 Uiso 1 1 calc R U . . .
C76 C 1.2051(4) 0.93739(13) 0.7535(5) 0.0497(13) Uani 1 1 d . . . . .
H76 H 1.239674 0.954211 0.731612 0.060 Uiso 1 1 calc R U . . .
C77 C 1.1047(4) 0.93420(14) 0.7223(5) 0.0539(14) Uani 1 1 d . . . . .
H77 H 1.070303 0.948547 0.677800 0.065 Uiso 1 1 calc R U . . .
C78 C 1.0532(4) 0.91007(13) 0.7555(4) 0.0469(13) Uani 1 1 d . . . . .
H78 H 0.983606 0.908179 0.733386 0.056 Uiso 1 1 calc R U . . .
C79 C 0.7483(4) 0.95675(13) 0.7502(4) 0.0426(12) Uani 1 1 d . . . . .
C80 C 0.7123(5) 0.98788(14) 0.7351(5) 0.0567(15) Uani 1 1 d . . . . .
H80A H 0.694048 0.991831 0.666427 0.085 Uiso 1 1 calc R U . . .
H80B H 0.764587 1.002357 0.763085 0.085 Uiso 1 1 calc R U . . .
H80C H 0.653837 0.990677 0.765328 0.085 Uiso 1 1 calc R U . . .
C81 C 1.0052(5) 0.93774(16) 1.2412(5) 0.0578(15) Uani 1 1 d . . . . .
C82 C 1.0423(8) 0.9571(2) 1.3231(6) 0.097(3) Uani 1 1 d . . . . .
H82A H 1.048820 0.978411 1.301944 0.146 Uiso 1 1 calc R U . . .
H82B H 1.107420 0.949463 1.354676 0.146 Uiso 1 1 calc R U . . .
H82C H 0.995637 0.956435 1.368091 0.146 Uiso 1 1 calc R U . . .
C83 C 0.7867(6) 0.81705(16) 1.2041(5) 0.0605(16) Uani 1 1 d . . . . .
C84 C 0.7531(8) 0.79905(19) 1.2751(6) 0.088(3) Uani 1 1 d . . . . .
H84A H 0.745625 0.777496 1.253962 0.132 Uiso 1 1 calc R U . . .
H84B H 0.688812 0.806960 1.286003 0.132 Uiso 1 1 calc R U . . .
H84C H 0.801661 0.800237 1.334572 0.132 Uiso 1 1 calc R U . . .
N4 N 0.9340(7) 1.00072(17) 0.8679(6) 0.109(3) Uani 1 1 d . . . . .
C85 C 0.9587(6) 0.97708(18) 0.9045(6) 0.0696(19) Uani 1 1 d . . . . .
C86 C 0.9858(8) 0.94863(19) 0.9484(6) 0.089(3) Uani 1 1 d . . . . .
H86A H 0.940452 0.932509 0.918258 0.134 Uiso 1 1 calc R U . . .
H86B H 0.981824 0.949940 1.016371 0.134 Uiso 1 1 calc R U . . .
H86C H 1.054037 0.943521 0.941421 0.134 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 K1 3.7802(11) . ?
Pr1 O1 2.228(3) . ?
Pr1 O2 2.232(3) . ?
Pr1 O3 2.286(3) . ?
Pr1 O4 2.269(3) . ?
Pr1 N1 2.723(5) . ?
K1 Si3 3.6086(17) . ?
K1 Si4 3.7387(17) . ?
K1 O3 2.678(3) . ?
K1 O4 2.716(3) . ?
K1 N2 2.785(6) . ?
K1 N3 2.740(7) . ?
K1 C49 3.510(5) . ?
K1 C62 3.241(5) . ?
Si1 O1 1.590(3) . ?
Si1 C12 1.897(5) . ?
Si1 C13 1.886(5) . ?
Si1 C19 1.884(5) . ?
Si2 O2 1.593(3) . ?
Si2 C30 1.896(5) . ?
Si2 C31 1.875(5) . ?
Si2 C37 1.876(5) . ?
Si3 O3 1.597(3) . ?
Si3 C48 1.910(5) . ?
Si3 C49 1.886(5) . ?
Si3 C55 1.885(5) . ?
Si4 O4 1.611(3) . ?
Si4 C61 1.887(5) . ?
Si4 C67 1.880(5) . ?
Si4 C73 1.882(5) . ?
N1 C79 1.134(7) . ?
N2 C81 1.122(8) . ?
N3 C83 1.124(9) . ?
C1 C2 1.409(6) . ?
C1 C6 1.403(6) . ?
C1 C7 1.496(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(6) . ?
C3 C4 1.400(6) . ?
C3 C25 1.501(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 C6 1.400(6) . ?
C5 C43 1.493(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(6) . ?
C7 C12 1.406(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.418(7) . ?
C13 C14 1.397(8) . ?
C13 C18 1.402(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.413(7) . ?
C19 C24 1.399(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(6) . ?
C25 C30 1.413(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(6) . ?
C31 C32 1.394(7) . ?
C31 C36 1.407(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(7) . ?
C37 C42 1.401(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.368(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(6) . ?
C43 C48 1.416(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.403(6) . ?
C49 C50 1.397(7) . ?
C49 C54 1.399(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.380(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.380(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.364(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(7) . ?
C55 C60 1.393(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.397(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.367(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.372(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.388(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.399(7) . ?
C61 C66 1.408(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.389(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.368(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.402(7) . ?
C67 C72 1.392(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.382(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.390(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.388(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.400(7) . ?
C73 C78 1.398(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(7) . ?
C75 H75 0.9500 . ?
C75 C76 1.383(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.371(8) . ?
C77 H77 0.9500 . ?
C77 C78 1.388(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.437(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.452(9) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.416(10) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
N4 C85 1.170(10) . ?
C85 C86 1.401(11) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pr1 K1 145.54(9) . . ?
O1 Pr1 O2 108.00(12) . . ?
O1 Pr1 O3 150.37(11) . . ?
O1 Pr1 O4 102.26(12) . . ?
O1 Pr1 N1 77.64(13) . . ?
O2 Pr1 K1 91.09(9) . . ?
O2 Pr1 O3 97.70(11) . . ?
O2 Pr1 O4 98.58(12) . . ?
O2 Pr1 N1 168.03(13) . . ?
O3 Pr1 K1 44.43(8) . . ?
O3 Pr1 N1 74.50(12) . . ?
O4 Pr1 K1 45.31(9) . . ?
O4 Pr1 O3 87.87(11) . . ?
O4 Pr1 N1 90.31(13) . . ?
N1 Pr1 K1 89.47(10) . . ?
Si3 K1 Pr1 60.78(3) . . ?
Si3 K1 Si4 118.00(4) . . ?
Si4 K1 Pr1 58.55(3) . . ?
O3 K1 Pr1 36.69(6) . . ?
O3 K1 Si3 24.11(6) . . ?
O3 K1 Si4 94.25(7) . . ?
O3 K1 O4 71.73(9) . . ?
O3 K1 N2 127.98(14) . . ?
O3 K1 N3 103.68(16) . . ?
O3 K1 C49 52.69(10) . . ?
O3 K1 C62 139.40(12) . . ?
O4 K1 Pr1 36.44(7) . . ?
O4 K1 Si3 95.52(8) . . ?
O4 K1 Si4 22.52(7) . . ?
O4 K1 N2 123.09(16) . . ?
O4 K1 N3 117.64(18) . . ?
O4 K1 C49 118.10(11) . . ?
O4 K1 C62 69.69(12) . . ?
N2 K1 Pr1 143.39(14) . . ?
N2 K1 Si3 111.38(12) . . ?
N2 K1 Si4 109.08(13) . . ?
N2 K1 C49 81.20(14) . . ?
N2 K1 C62 67.44(16) . . ?
N3 K1 Pr1 108.14(14) . . ?
N3 K1 Si3 96.36(17) . . ?
N3 K1 Si4 112.93(18) . . ?
N3 K1 N2 108.30(19) . . ?
N3 K1 C49 101.3(2) . . ?
N3 K1 C62 104.9(2) . . ?
C49 K1 Pr1 88.32(8) . . ?
C49 K1 Si3 30.69(8) . . ?
C49 K1 Si4 137.75(9) . . ?
C62 K1 Pr1 106.13(10) . . ?
C62 K1 Si3 157.95(11) . . ?
C62 K1 Si4 47.91(10) . . ?
C62 K1 C49 143.98(14) . . ?
O1 Si1 C12 112.3(2) . . ?
O1 Si1 C13 113.55(19) . . ?
O1 Si1 C19 109.9(2) . . ?
C13 Si1 C12 107.0(2) . . ?
C19 Si1 C12 107.4(2) . . ?
C19 Si1 C13 106.4(2) . . ?
O2 Si2 C30 112.75(19) . . ?
O2 Si2 C31 110.9(2) . . ?
O2 Si2 C37 110.4(2) . . ?
C31 Si2 C30 105.5(2) . . ?
C31 Si2 C37 111.8(2) . . ?
C37 Si2 C30 105.3(2) . . ?
O3 Si3 K1 43.23(11) . . ?
O3 Si3 C48 112.40(18) . . ?
O3 Si3 C49 109.27(19) . . ?
O3 Si3 C55 109.1(2) . . ?
C48 Si3 K1 145.13(14) . . ?
C49 Si3 K1 71.77(14) . . ?
C49 Si3 C48 106.4(2) . . ?
C55 Si3 K1 101.13(16) . . ?
C55 Si3 C48 112.1(2) . . ?
C55 Si3 C49 107.4(2) . . ?
O4 Si4 K1 40.22(12) . . ?
O4 Si4 C61 110.0(2) . . ?
O4 Si4 C67 111.19(19) . . ?
O4 Si4 C73 110.7(2) . . ?
C61 Si4 K1 70.03(15) . . ?
C67 Si4 K1 129.06(16) . . ?
C67 Si4 C61 107.8(2) . . ?
C67 Si4 C73 110.7(2) . . ?
C73 Si4 K1 118.73(16) . . ?
C73 Si4 C61 106.2(2) . . ?
Si1 O1 Pr1 159.5(2) . . ?
Si2 O2 Pr1 158.9(2) . . ?
Pr1 O3 K1 98.88(11) . . ?
Si3 O3 Pr1 148.30(18) . . ?
Si3 O3 K1 112.66(15) . . ?
Pr1 O4 K1 98.25(11) . . ?
Si4 O4 Pr1 142.21(19) . . ?
Si4 O4 K1 117.26(17) . . ?
C79 N1 Pr1 158.4(4) . . ?
C81 N2 K1 167.1(6) . . ?
C83 N3 K1 163.3(7) . . ?
C2 C1 C7 119.7(4) . . ?
C6 C1 C2 118.1(4) . . ?
C6 C1 C7 121.8(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 C25 122.8(4) . . ?
C4 C3 C25 118.4(4) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 118.4(4) . . ?
C4 C5 C43 119.2(4) . . ?
C6 C5 C43 122.1(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C1 114.9(4) . . ?
C8 C7 C12 119.4(4) . . ?
C12 C7 C1 125.6(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.3(5) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(5) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 Si1 126.3(4) . . ?
C7 C12 C11 116.7(4) . . ?
C11 C12 Si1 116.8(4) . . ?
C14 C13 Si1 122.7(4) . . ?
C14 C13 C18 116.8(5) . . ?
C18 C13 Si1 120.4(4) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 121.9(6) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.4(6) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 Si1 123.8(4) . . ?
C24 C19 Si1 119.6(4) . . ?
C24 C19 C20 116.5(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(5) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.7(5) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C3 117.6(4) . . ?
C26 C25 C30 120.3(4) . . ?
C30 C25 C3 122.1(4) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(5) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.5(5) . . ?
C30 C29 H29 118.8 . . ?
C25 C30 Si2 123.2(3) . . ?
C29 C30 Si2 119.8(4) . . ?
C29 C30 C25 117.0(4) . . ?
C32 C31 Si2 122.4(4) . . ?
C32 C31 C36 116.8(5) . . ?
C36 C31 Si2 120.1(4) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.7(5) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C38 C37 Si2 124.2(4) . . ?
C38 C37 C42 116.4(4) . . ?
C42 C37 Si2 119.2(4) . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.0(5) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119.0(5) . . ?
C41 C40 H40 120.5 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(5) . . ?
C42 C41 H41 119.6 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.5(5) . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C5 117.3(4) . . ?
C44 C43 C48 119.5(4) . . ?
C48 C43 C5 122.9(4) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.1(4) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.2(5) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(5) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.3(5) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 Si3 125.0(3) . . ?
C47 C48 Si3 117.6(3) . . ?
C47 C48 C43 117.3(4) . . ?
Si3 C49 K1 77.54(15) . . ?
C50 C49 K1 92.1(3) . . ?
C50 C49 Si3 121.2(4) . . ?
C50 C49 C54 116.0(5) . . ?
C54 C49 K1 98.5(3) . . ?
C54 C49 Si3 122.7(4) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.1(6) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.2(6) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.5(5) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(6) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 H54 119.1 . . ?
C53 C54 C49 121.8(6) . . ?
C53 C54 H54 119.1 . . ?
C56 C55 Si3 123.9(4) . . ?
C60 C55 Si3 118.9(4) . . ?
C60 C55 C56 117.2(5) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(6) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(6) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(5) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.5(5) . . ?
C60 C59 H59 120.3 . . ?
C55 C60 H60 119.0 . . ?
C59 C60 C55 122.0(5) . . ?
C59 C60 H60 119.0 . . ?
C62 C61 Si4 121.0(4) . . ?
C62 C61 C66 116.7(5) . . ?
C66 C61 Si4 122.3(4) . . ?
K1 C62 H62 66.3 . . ?
C61 C62 K1 91.6(3) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 K1 111.2(4) . . ?
C63 C62 C61 121.9(5) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 119.9(5) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.3(5) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(6) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 H66 119.3 . . ?
C65 C66 C61 121.4(5) . . ?
C65 C66 H66 119.3 . . ?
C68 C67 Si4 119.7(4) . . ?
C72 C67 Si4 123.6(4) . . ?
C72 C67 C68 116.6(5) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 122.0(5) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.4(6) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.1(5) . . ?
C71 C70 H70 119.9 . . ?
C70 C71 H71 120.2 . . ?
C70 C71 C72 119.7(5) . . ?
C72 C71 H71 120.2 . . ?
C67 C72 H72 119.0 . . ?
C71 C72 C67 122.1(5) . . ?
C71 C72 H72 119.0 . . ?
C74 C73 Si4 122.5(4) . . ?
C78 C73 Si4 120.8(4) . . ?
C78 C73 C74 116.6(5) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.3(5) . . ?
C75 C74 H74 118.9 . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.1(5) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.3(5) . . ?
C77 C76 H76 119.8 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(6) . . ?
C78 C77 H77 119.9 . . ?
C73 C78 H78 119.3 . . ?
C77 C78 C73 121.4(5) . . ?
C77 C78 H78 119.3 . . ?
N1 C79 C80 178.0(6) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N2 C81 C82 178.1(9) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N3 C83 C84 178.6(9) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N4 C85 C86 178.6(10) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 Si3 O3 Pr1 173.9(4) . . . . ?
K1 Si3 C49 C50 84.8(4) . . . . ?
K1 Si3 C49 C54 -92.2(4) . . . . ?
K1 Si3 C55 C56 149.0(4) . . . . ?
K1 Si3 C55 C60 -33.5(4) . . . . ?
K1 Si4 O4 Pr1 -158.1(4) . . . . ?
K1 Si4 C61 C62 -53.2(4) . . . . ?
K1 Si4 C61 C66 125.1(4) . . . . ?
K1 Si4 C67 C68 0.4(5) . . . . ?
K1 Si4 C67 C72 -177.1(3) . . . . ?
K1 Si4 C73 C74 104.1(4) . . . . ?
K1 Si4 C73 C78 -71.8(5) . . . . ?
K1 C49 C50 C51 -101.9(6) . . . . ?
K1 C49 C54 C53 96.7(5) . . . . ?
K1 C62 C63 C64 106.9(5) . . . . ?
Si1 C13 C14 C15 177.4(4) . . . . ?
Si1 C13 C18 C17 -177.1(4) . . . . ?
Si1 C19 C20 C21 -175.9(4) . . . . ?
Si1 C19 C24 C23 174.7(4) . . . . ?
Si2 C31 C32 C33 169.0(4) . . . . ?
Si2 C31 C36 C35 -169.5(4) . . . . ?
Si2 C37 C38 C39 -175.6(4) . . . . ?
Si2 C37 C42 C41 175.6(4) . . . . ?
Si3 C49 C50 C51 -178.6(5) . . . . ?
Si3 C49 C54 C53 177.3(4) . . . . ?
Si3 C55 C56 C57 177.7(4) . . . . ?
Si3 C55 C60 C59 -178.5(4) . . . . ?
Si4 C61 C62 K1 60.3(4) . . . . ?
Si4 C61 C62 C63 176.6(4) . . . . ?
Si4 C61 C66 C65 -176.5(4) . . . . ?
Si4 C67 C68 C69 -176.9(4) . . . . ?
Si4 C67 C72 C71 177.3(4) . . . . ?
Si4 C73 C74 C75 -175.5(4) . . . . ?
Si4 C73 C78 C77 175.3(5) . . . . ?
O1 Si1 C12 C7 17.8(5) . . . . ?
O1 Si1 C12 C11 -157.4(3) . . . . ?
O1 Si1 C13 C14 -101.1(4) . . . . ?
O1 Si1 C13 C18 76.8(4) . . . . ?
O1 Si1 C19 C20 -159.9(4) . . . . ?
O1 Si1 C19 C24 23.4(5) . . . . ?
O2 Si2 C30 C25 40.4(4) . . . . ?
O2 Si2 C30 C29 -136.4(4) . . . . ?
O2 Si2 C31 C32 -145.6(4) . . . . ?
O2 Si2 C31 C36 23.9(5) . . . . ?
O2 Si2 C37 C38 -150.0(4) . . . . ?
O2 Si2 C37 C42 34.6(4) . . . . ?
O3 Si3 C49 K1 -21.92(16) . . . . ?
O3 Si3 C49 C50 62.9(5) . . . . ?
O3 Si3 C49 C54 -114.1(4) . . . . ?
O3 Si3 C55 C56 -166.8(4) . . . . ?
O3 Si3 C55 C60 10.6(4) . . . . ?
O4 Si4 C61 C62 -57.8(5) . . . . ?
O4 Si4 C61 C66 120.6(4) . . . . ?
O4 Si4 C67 C68 -41.9(4) . . . . ?
O4 Si4 C67 C72 140.7(4) . . . . ?
O4 Si4 C73 C74 147.7(4) . . . . ?
O4 Si4 C73 C78 -28.2(5) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C1 C2 C3 C25 179.4(4) . . . . ?
C1 C7 C8 C9 175.5(5) . . . . ?
C1 C7 C12 Si1 10.0(7) . . . . ?
C1 C7 C12 C11 -174.7(4) . . . . ?
C2 C1 C6 C5 -4.6(7) . . . . ?
C2 C1 C7 C8 54.0(6) . . . . ?
C2 C1 C7 C12 -127.2(5) . . . . ?
C2 C3 C4 C5 -3.8(7) . . . . ?
C2 C3 C25 C26 -119.2(5) . . . . ?
C2 C3 C25 C30 63.0(6) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C3 C4 C5 C43 174.9(4) . . . . ?
C3 C25 C26 C27 -178.4(4) . . . . ?
C3 C25 C30 Si2 1.9(6) . . . . ?
C3 C25 C30 C29 178.8(4) . . . . ?
C4 C3 C25 C26 58.0(6) . . . . ?
C4 C3 C25 C30 -119.7(5) . . . . ?
C4 C5 C6 C1 3.1(7) . . . . ?
C4 C5 C43 C44 -127.7(5) . . . . ?
C4 C5 C43 C48 46.8(6) . . . . ?
C5 C43 C44 C45 174.2(5) . . . . ?
C5 C43 C48 Si3 12.0(6) . . . . ?
C5 C43 C48 C47 -172.2(4) . . . . ?
C6 C1 C2 C3 1.9(7) . . . . ?
C6 C1 C7 C8 -118.2(5) . . . . ?
C6 C1 C7 C12 60.6(6) . . . . ?
C6 C5 C43 C44 45.7(6) . . . . ?
C6 C5 C43 C48 -139.8(5) . . . . ?
C7 C1 C2 C3 -170.6(4) . . . . ?
C7 C1 C6 C5 167.7(4) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C8 C7 C12 Si1 -171.2(4) . . . . ?
C8 C7 C12 C11 4.1(6) . . . . ?
C8 C9 C10 C11 1.9(8) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C10 C11 C12 Si1 173.8(4) . . . . ?
C10 C11 C12 C7 -1.9(7) . . . . ?
C12 Si1 O1 Pr1 -65.1(6) . . . . ?
C12 Si1 C13 C14 23.4(5) . . . . ?
C12 Si1 C13 C18 -158.7(4) . . . . ?
C12 Si1 C19 C20 77.6(5) . . . . ?
C12 Si1 C19 C24 -99.0(4) . . . . ?
C12 C7 C8 C9 -3.5(7) . . . . ?
C13 Si1 O1 Pr1 56.5(6) . . . . ?
C13 Si1 C12 C7 -107.4(4) . . . . ?
C13 Si1 C12 C11 77.4(4) . . . . ?
C13 Si1 C19 C20 -36.6(5) . . . . ?
C13 Si1 C19 C24 146.7(4) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C14 C13 C18 C17 0.9(8) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C15 C16 C17 C18 1.0(10) . . . . ?
C16 C17 C18 C13 -1.1(9) . . . . ?
C18 C13 C14 C15 -0.6(7) . . . . ?
C19 Si1 O1 Pr1 175.4(5) . . . . ?
C19 Si1 C12 C7 138.7(4) . . . . ?
C19 Si1 C12 C11 -36.5(4) . . . . ?
C19 Si1 C13 C14 137.9(4) . . . . ?
C19 Si1 C13 C18 -44.1(4) . . . . ?
C19 C20 C21 C22 1.2(9) . . . . ?
C20 C19 C24 C23 -2.2(8) . . . . ?
C20 C21 C22 C23 -1.9(9) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
C22 C23 C24 C19 1.5(9) . . . . ?
C24 C19 C20 C21 0.8(8) . . . . ?
C25 C3 C4 C5 178.9(4) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?
C26 C25 C30 Si2 -175.8(4) . . . . ?
C26 C25 C30 C29 1.1(7) . . . . ?
C26 C27 C28 C29 -0.1(8) . . . . ?
C27 C28 C29 C30 0.6(8) . . . . ?
C28 C29 C30 Si2 175.8(4) . . . . ?
C28 C29 C30 C25 -1.1(7) . . . . ?
C30 Si2 O2 Pr1 -75.3(6) . . . . ?
C30 Si2 C31 C32 -23.2(4) . . . . ?
C30 Si2 C31 C36 146.3(4) . . . . ?
C30 Si2 C37 C38 88.0(4) . . . . ?
C30 Si2 C37 C42 -87.4(4) . . . . ?
C30 C25 C26 C27 -0.6(7) . . . . ?
C31 Si2 O2 Pr1 42.8(6) . . . . ?
C31 Si2 C30 C25 -80.8(4) . . . . ?
C31 Si2 C30 C29 102.5(4) . . . . ?
C31 Si2 C37 C38 -26.1(5) . . . . ?
C31 Si2 C37 C42 158.5(4) . . . . ?
C31 C32 C33 C34 1.0(8) . . . . ?
C32 C31 C36 C35 0.6(7) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C33 C34 C35 C36 0.9(9) . . . . ?
C34 C35 C36 C31 -0.7(9) . . . . ?
C36 C31 C32 C33 -0.8(7) . . . . ?
C37 Si2 O2 Pr1 167.3(5) . . . . ?
C37 Si2 C30 C25 160.8(4) . . . . ?
C37 Si2 C30 C29 -15.9(4) . . . . ?
C37 Si2 C31 C32 90.7(4) . . . . ?
C37 Si2 C31 C36 -99.8(4) . . . . ?
C37 C38 C39 C40 0.6(9) . . . . ?
C38 C37 C42 C41 -0.2(7) . . . . ?
C38 C39 C40 C41 -0.8(8) . . . . ?
C39 C40 C41 C42 0.5(8) . . . . ?
C40 C41 C42 C37 0.0(8) . . . . ?
C42 C37 C38 C39 -0.1(7) . . . . ?
C43 C5 C6 C1 -170.4(4) . . . . ?
C43 C44 C45 C46 -2.3(8) . . . . ?
C44 C43 C48 Si3 -173.6(4) . . . . ?
C44 C43 C48 C47 2.2(7) . . . . ?
C44 C45 C46 C47 3.2(8) . . . . ?
C45 C46 C47 C48 -1.5(8) . . . . ?
C46 C47 C48 Si3 174.9(4) . . . . ?
C46 C47 C48 C43 -1.2(7) . . . . ?
C48 Si3 O3 Pr1 -37.1(4) . . . . ?
C48 Si3 O3 K1 149.00(17) . . . . ?
C48 Si3 C49 K1 -143.47(15) . . . . ?
C48 Si3 C49 C50 -58.6(5) . . . . ?
C48 Si3 C49 C54 124.4(4) . . . . ?
C48 Si3 C55 C56 -41.6(5) . . . . ?
C48 Si3 C55 C60 135.8(4) . . . . ?
C48 C43 C44 C45 -0.5(7) . . . . ?
C49 Si3 O3 Pr1 -155.0(3) . . . . ?
C49 Si3 O3 K1 31.2(2) . . . . ?
C49 Si3 C55 C56 74.9(5) . . . . ?
C49 Si3 C55 C60 -107.7(4) . . . . ?
C49 C50 C51 C52 1.4(10) . . . . ?
C50 C49 C54 C53 0.1(8) . . . . ?
C50 C51 C52 C53 0.0(10) . . . . ?
C51 C52 C53 C54 -1.2(9) . . . . ?
C52 C53 C54 C49 1.1(9) . . . . ?
C54 C49 C50 C51 -1.4(8) . . . . ?
C55 Si3 O3 Pr1 87.9(4) . . . . ?
C55 Si3 O3 K1 -85.9(2) . . . . ?
C55 Si3 C49 K1 96.32(18) . . . . ?
C55 Si3 C49 C50 -178.9(4) . . . . ?
C55 Si3 C49 C54 4.1(5) . . . . ?
C55 C56 C57 C58 0.2(9) . . . . ?
C56 C55 C60 C59 -0.9(7) . . . . ?
C56 C57 C58 C59 0.1(9) . . . . ?
C57 C58 C59 C60 -0.8(8) . . . . ?
C58 C59 C60 C55 1.2(8) . . . . ?
C60 C55 C56 C57 0.2(8) . . . . ?
C61 Si4 O4 Pr1 -151.4(3) . . . . ?
C61 Si4 O4 K1 6.7(3) . . . . ?
C61 Si4 C67 C68 78.8(4) . . . . ?
C61 Si4 C67 C72 -98.7(5) . . . . ?
C61 Si4 C73 C74 28.3(5) . . . . ?
C61 Si4 C73 C78 -147.6(4) . . . . ?
C61 C62 C63 C64 0.8(8) . . . . ?
C62 C61 C66 C65 1.9(7) . . . . ?
C62 C63 C64 C65 0.2(8) . . . . ?
C63 C64 C65 C66 -0.1(8) . . . . ?
C64 C65 C66 C61 -1.0(8) . . . . ?
C66 C61 C62 K1 -118.2(4) . . . . ?
C66 C61 C62 C63 -1.8(8) . . . . ?
C67 Si4 O4 Pr1 -32.1(4) . . . . ?
C67 Si4 O4 K1 126.0(2) . . . . ?
C67 Si4 C61 C62 -179.2(4) . . . . ?
C67 Si4 C61 C66 -0.8(5) . . . . ?
C67 Si4 C73 C74 -88.4(5) . . . . ?
C67 Si4 C73 C78 95.6(5) . . . . ?
C67 C68 C69 C70 -1.2(8) . . . . ?
C68 C67 C72 C71 -0.2(8) . . . . ?
C68 C69 C70 C71 1.2(9) . . . . ?
C69 C70 C71 C72 -0.7(9) . . . . ?
C70 C71 C72 C67 0.2(9) . . . . ?
C72 C67 C68 C69 0.7(8) . . . . ?
C73 Si4 O4 Pr1 91.5(3) . . . . ?
C73 Si4 O4 K1 -110.4(2) . . . . ?
C73 Si4 C61 C62 62.1(5) . . . . ?
C73 Si4 C61 C66 -119.6(4) . . . . ?
C73 Si4 C67 C68 -165.4(4) . . . . ?
C73 Si4 C67 C72 17.1(5) . . . . ?
C73 C74 C75 C76 0.6(9) . . . . ?
C74 C73 C78 C77 -0.9(9) . . . . ?
C74 C75 C76 C77 -1.7(9) . . . . ?
C75 C76 C77 C78 1.4(10) . . . . ?
C76 C77 C78 C73 -0.1(10) . . . . ?
C78 C73 C74 C75 0.6(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 248 electrons were 
found in a volume of 1252Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
3[CH3CN] per Asymmetric Unit 
which account for 264 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 0.500 610.4 124.2 '6 CH3CN'
2 0.000 0.198 0.806 8.1 0.0 ?
3 0.000 0.500 0.000 610.4 124.2 '6 CH3CN'
4 0.000 0.802 0.194 8.1 0.0 ?
5 0.500 0.302 0.306 8.1 0.0 ?
6 0.500 0.698 0.694 8.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.791
_oxdiff_exptl_absorpt_empirical_full_min 0.496
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.4602 67092 27534 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2009 0 9895 nmt 0.9942 -0.0173 -0.0196 0.2169 0.9985 0.2068 0.0171 -0.0188
1.0020
3 0.3389 0 26573 nmt 0.9963 -0.0142 -0.0076 0.1377 1.0011 0.0029 0.0076 0.0024
1.0018

_twin_special_details            
;
Component 2 rotated by 5.1219° 
around [-0.60 -0.51 0.62] (reciprocal) or [-0.72 -0.07 0.69] (direct)
Component 3 rotated by 2.5243° 
around [-0.01 -0.44 0.90] (reciprocal) or [0.17 -0.05 0.98] (direct)
;
####################################################################### 
# 
# 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_mt-363-mecn
_database_code_depnum_ccdc_archive 'CCDC 2330604'
loop_
_audit_author_name
_audit_author_address
'rosario scopelliti'
;Epfl
Switzerland
;
_audit_update_record             
;
2024-02-02 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C164 H132 K2 N4 O8 Si8 Tb2, 1[C4H10O]'
_chemical_formula_sum            'C168 H142 K2 N4 O9 Si8 Tb2'
_chemical_formula_weight         2981.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168 H142 N4 O9 Si8 K2 Tb2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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                   14.6865(6)
_cell_length_b                   15.3137(6)
_cell_length_c                   18.9586(6)
_cell_angle_alpha                87.191(3)
_cell_angle_beta                 67.976(3)
_cell_angle_gamma                65.256(4)
_cell_volume                     3560.2(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15912
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      72.4530
_cell_measurement_theta_min      3.4390
_shelx_estimated_absorpt_T_max   0.593
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    6.477
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1530
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.0881
-1 0 -1 0.0809
-7 -1 -11 0.0638
0 -4 -9 0.0542
0 -2 1 0.0672
0 -1 2 0.0844
0 0 1 0.0748
0 1 1 0.0648
0 1 -2 0.0374
2 2 1 0.1099
8 6 -1 0.0934
2 -1 12 0.0695
1 -2 1 0.0551
2 -7 -1 0.0464
-1 9 -3 0.0244
0 2 -11 0.0395
7 5 10 0.1026
-2 -2 -1 0.0860
-1 0 2 0.0675

_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.09
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9997 0.0003 1.0005 0.1131 -0.1781 -0.2088
-0.9997 0.0004 -0.9996 0.1072 -0.0566 0.0137
-7.0782 -1.2423 -10.9425 0.7922 -0.3771 0.4798
0.3597 -4.1556 -9.0577 -0.0461 0.0226 0.9987
-0.0005 -2.0005 0.9989 -0.1905 -0.1188 0.0474
-0.0004 -1.0005 1.9993 -0.1459 -0.0919 -0.0944
-0.0001 -0.0001 0.9999 -0.0338 -0.0217 -0.0787
0.0001 1.0001 1.0004 0.0446 0.0269 -0.1418
0.0004 1.0005 -1.9993 0.1459 0.0919 0.0944
2.0000 1.9998 1.0003 -0.0240 0.2319 -0.0748
8.1653 6.0889 -1.3640 -0.0764 0.9641 0.2544
2.4903 -1.2386 12.1075 -0.6890 -0.1276 -0.7134
0.9993 -2.0007 0.9986 -0.2639 -0.0406 0.1125
2.4473 -7.1516 -1.1516 -0.7013 -0.1307 0.7007
-0.5256 8.7217 -3.0372 0.8248 0.4481 -0.3449
-0.4266 2.1649 -11.4994 0.5895 0.3209 0.7413
7.3594 4.8517 10.1887 -0.5045 0.5907 -0.6298
-2.0000 -1.9998 -1.0003 0.0240 -0.2319 0.0748
-1.0000 -0.0000 2.0001 0.0059 -0.1216 -0.2225

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.469
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -12.00   1.00    2.00    --  -43.01  35.00 -68.00   33
  2  ω   -118.00 -18.00   1.00    2.00    --  -43.01 -35.00 134.00  100
  3  ω     -6.00  19.00   1.00    2.00    --   43.01 -35.00 134.00   25
  4  ω     42.00 113.00   1.00    2.00    --   43.01  35.00 -68.00   71
  5  ω     29.00 107.00   1.00    8.00    --  103.49 -35.00 134.00   78
  6  ω     85.00 178.00   1.00    8.00    --  103.49  35.00 -68.00   93
  7  ω     10.00  75.00   1.00    2.00    --   43.01 -77.00-180.00   65
  8  ω      7.00  55.00   1.00    2.00    --   43.01 -99.00   0.00   48
  9  ω    -20.00  56.00   1.00    2.00    --   43.01 -77.00  60.00   76
 10  ω    108.00 177.00   1.00    8.00    --  103.49  77.00-150.00   69
 11  ω     61.00 137.00   1.00    8.00    --  103.49 178.00   0.00   76
 12  ω    117.00 172.00   1.00    8.00    --  103.49 111.00-120.00   55
 13  ω    107.00 158.00   1.00    8.00    --  103.49  77.00 150.00   51
 14  ω     81.00 108.00   1.00    8.00    --  103.49-111.00  90.00   27
 15  ω    150.00 177.00   1.00    8.00    --  103.49 111.00 -30.00   27
 16  ω     78.00 104.00   1.00    8.00    --  103.49  61.00-180.00   26
 17  ω    124.00 175.00   1.00    8.00    --  103.49  61.00-180.00   51
 18  ω     41.00 108.00   1.00    8.00    --  103.49-111.00 -30.00   67
 19  ω     39.00  95.00   1.00    8.00    --  103.49-111.00-180.00   56
 20  ω     36.00 126.00   1.00    8.00    --  103.49 -61.00 -30.00   90
 21  ω     62.00 108.00   1.00    8.00    --  103.49 178.00  60.00   46
 22  ω     84.00 109.00   1.00    8.00    --  103.49-111.00-150.00   25
 23  ω     81.00 109.00   1.00    8.00    --  103.49-111.00  60.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0734480000
_diffrn_orient_matrix_UB_12      0.0783740000
_diffrn_orient_matrix_UB_13      -0.0337843000
_diffrn_orient_matrix_UB_21      0.0782494000
_diffrn_orient_matrix_UB_22      0.0485465000
_diffrn_orient_matrix_UB_23      -0.0216662000
_diffrn_orient_matrix_UB_31      0.0650175000
_diffrn_orient_matrix_UB_32      -0.0630541000
_diffrn_orient_matrix_UB_33      -0.0787473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12635
_reflns_number_total             13709
_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       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.105a 64-bit (release 11-01-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.066
_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     849
_refine_ls_number_reflns         13709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.018
_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)+(0.0430P)²+1.9705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0871
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a 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), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70),
 C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
2.b Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.40010(2) 0.30842(2) 0.22758(2) 0.01941(5) Uani 1 1 d . . . . .
K1 K 0.16385(5) 0.42220(5) 0.39063(3) 0.03349(14) Uani 1 1 d . . . . .
Si1 Si 0.17064(5) 0.37527(5) 0.17818(4) 0.02172(14) Uani 1 1 d . . . . .
Si2 Si 0.69670(5) 0.16712(5) 0.11440(4) 0.02115(14) Uani 1 1 d . . . . .
Si3 Si 0.36486(5) 0.53707(5) 0.31564(4) 0.02031(14) Uani 1 1 d . . . . .
Si4 Si 0.39612(6) 0.16740(5) 0.38523(4) 0.02321(15) Uani 1 1 d . . . . .
O1 O 0.23156(14) 0.37676(13) 0.23194(10) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.57331(14) 0.21703(13) 0.17467(10) 0.0239(4) Uani 1 1 d . . . . .
O3 O 0.35835(14) 0.43966(13) 0.29646(10) 0.0221(4) Uani 1 1 d . . . . .
O4 O 0.35104(15) 0.24636(13) 0.33298(10) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.3910(2) 0.15772(19) 0.17556(15) 0.0329(6) Uani 1 1 d . . . . .
N2 N -0.0624(3) 0.5678(2) 0.43696(17) 0.0446(7) Uani 1 1 d . . . . .
C1 C 0.4120(2) 0.38462(19) 0.06810(14) 0.0224(5) Uani 1 1 d . . . . .
C2 C 0.5235(2) 0.34325(19) 0.05390(14) 0.0227(5) Uani 1 1 d . . . . .
H2 H 0.569616 0.280704 0.025308 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5678(2) 0.39244(19) 0.08106(14) 0.0227(5) Uani 1 1 d . . . . .
C4 C 0.4986(2) 0.48384(19) 0.12369(14) 0.0232(5) Uani 1 1 d . . . . .
H4 H 0.528054 0.518030 0.142059 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3870(2) 0.52612(19) 0.13992(14) 0.0222(5) Uani 1 1 d . . . . .
C6 C 0.3453(2) 0.47731(19) 0.11044(14) 0.0221(5) Uani 1 1 d . . . . .
H6 H 0.270179 0.507149 0.119052 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3661(2) 0.33640(19) 0.03299(15) 0.0234(5) Uani 1 1 d . . . . .
C8 C 0.4261(2) 0.2999(2) -0.04506(15) 0.0275(6) Uani 1 1 d . . . . .
H8 H 0.493614 0.303324 -0.070805 0.033 Uiso 1 1 calc R U . . .
C9 C 0.3892(3) 0.2590(2) -0.08530(17) 0.0344(7) Uani 1 1 d . . . . .
H9 H 0.430380 0.235510 -0.138300 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2921(3) 0.2525(2) -0.04793(17) 0.0349(7) Uani 1 1 d . . . . .
H10 H 0.265694 0.224843 -0.075064 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2328(2) 0.2869(2) 0.02994(17) 0.0321(6) Uani 1 1 d . . . . .
H11 H 0.166785 0.280656 0.055090 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2661(2) 0.3302(2) 0.07276(15) 0.0251(5) Uani 1 1 d . . . . .
C13 C 0.0995(2) 0.2934(2) 0.21656(16) 0.0260(6) Uani 1 1 d . . . . .
C14 C 0.1285(2) 0.2363(2) 0.27136(16) 0.0274(6) Uani 1 1 d . . . . .
H14 H 0.179625 0.241914 0.287945 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0845(2) 0.1713(2) 0.30239(17) 0.0321(6) Uani 1 1 d . . . . .
H15 H 0.105799 0.133159 0.339377 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0096(2) 0.1628(2) 0.27895(18) 0.0353(7) Uani 1 1 d . . . . .
H16 H -0.019844 0.118014 0.299245 0.042 Uiso 1 1 calc R U . . .
C17 C -0.0222(2) 0.2194(2) 0.22607(18) 0.0331(7) Uani 1 1 d . . . . .
H17 H -0.074159 0.214104 0.210386 0.040 Uiso 1 1 calc R U . . .
C18 C 0.0217(2) 0.2845(2) 0.19554(17) 0.0299(6) Uani 1 1 d . . . . .
H18 H -0.001793 0.323718 0.159712 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0651(2) 0.5016(2) 0.18033(16) 0.0270(6) Uani 1 1 d . . . . .
C20 C -0.0063(2) 0.5208(2) 0.14340(18) 0.0349(7) Uani 1 1 d . . . . .
H20 H -0.005386 0.468412 0.117837 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0789(3) 0.6154(3) 0.1434(2) 0.0448(8) Uani 1 1 d . . . . .
H21 H -0.128401 0.626575 0.119319 0.054 Uiso 1 1 calc R U . . .
C22 C -0.0796(3) 0.6928(3) 0.1780(2) 0.0482(9) Uani 1 1 d . . . . .
H22 H -0.127702 0.757245 0.176571 0.058 Uiso 1 1 calc R U . . .
C23 C -0.0096(3) 0.6757(2) 0.2147(2) 0.0430(8) Uani 1 1 d . . . . .
H23 H -0.009596 0.728640 0.238828 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0614(2) 0.5808(2) 0.21664(17) 0.0330(6) Uani 1 1 d . . . . .
H24 H 0.107911 0.570027 0.243173 0.040 Uiso 1 1 calc R U . . .
C25 C 0.6873(2) 0.35348(19) 0.06364(14) 0.0218(5) Uani 1 1 d . . . . .
C26 C 0.7356(2) 0.4174(2) 0.03798(15) 0.0274(6) Uani 1 1 d . . . . .
H26 H 0.691699 0.481977 0.033161 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8446(2) 0.3891(2) 0.01966(17) 0.0328(6) Uani 1 1 d . . . . .
H27 H 0.875687 0.433327 0.001639 0.039 Uiso 1 1 calc R U . . .
C28 C 0.9092(2) 0.2952(2) 0.02771(17) 0.0324(6) Uani 1 1 d . . . . .
H28 H 0.984783 0.274615 0.014729 0.039 Uiso 1 1 calc R U . . .
C29 C 0.8621(2) 0.2319(2) 0.05489(16) 0.0276(6) Uani 1 1 d . . . . .
H29 H 0.906474 0.168381 0.061219 0.033 Uiso 1 1 calc R U . . .
C30 C 0.7508(2) 0.25856(19) 0.07341(14) 0.0227(5) Uani 1 1 d . . . . .
C31 C 0.7203(2) 0.0857(2) 0.03197(16) 0.0262(6) Uani 1 1 d . . . . .
C32 C 0.6504(3) 0.0448(3) 0.03676(19) 0.0409(8) Uani 1 1 d . . . . .
H32 H 0.583729 0.064698 0.080350 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6751(3) -0.0246(3) -0.0204(2) 0.0485(9) Uani 1 1 d . . . . .
H33 H 0.625266 -0.050983 -0.015834 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7719(3) -0.0551(2) -0.08388(19) 0.0385(7) Uani 1 1 d . . . . .
H34 H 0.789329 -0.103035 -0.122811 0.046 Uiso 1 1 calc R U . . .
C35 C 0.8427(3) -0.0158(2) -0.09036(18) 0.0375(7) Uani 1 1 d . . . . .
H35 H 0.909428 -0.036485 -0.133929 0.045 Uiso 1 1 calc R U . . .
C36 C 0.8169(3) 0.0542(2) -0.03324(17) 0.0347(7) Uani 1 1 d . . . . .
H36 H 0.866333 0.081290 -0.038789 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7866(2) 0.0857(2) 0.16238(16) 0.0252(5) Uani 1 1 d . . . . .
C38 C 0.8717(2) -0.0065(2) 0.12744(18) 0.0337(6) Uani 1 1 d . . . . .
H38 H 0.885030 -0.029256 0.077197 0.040 Uiso 1 1 calc R U . . .
C39 C 0.9363(3) -0.0647(2) 0.1645(2) 0.0406(8) Uani 1 1 d . . . . .
H39 H 0.993120 -0.126640 0.139772 0.049 Uiso 1 1 calc R U . . .
C40 C 0.9178(3) -0.0325(3) 0.2371(2) 0.0456(9) Uani 1 1 d . . . . .
H40 H 0.962547 -0.071917 0.262413 0.055 Uiso 1 1 calc R U . . .
C41 C 0.8339(3) 0.0573(3) 0.27365(19) 0.0408(8) Uani 1 1 d . . . . .
H41 H 0.820639 0.078892 0.324180 0.049 Uiso 1 1 calc R U . . .
C42 C 0.7695(2) 0.1154(2) 0.23643(17) 0.0314(6) Uani 1 1 d . . . . .
H42 H 0.712446 0.176899 0.261920 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3156(2) 0.62381(19) 0.18645(15) 0.0231(5) Uani 1 1 d . . . . .
C44 C 0.2641(2) 0.7004(2) 0.15175(16) 0.0299(6) Uani 1 1 d . . . . .
H44 H 0.270585 0.688474 0.100970 0.036 Uiso 1 1 calc R U . . .
C45 C 0.2034(3) 0.7937(2) 0.19024(18) 0.0376(7) Uani 1 1 d . . . . .
H45 H 0.169370 0.845681 0.165771 0.045 Uiso 1 1 calc R U . . .
C46 C 0.1926(3) 0.8107(2) 0.26461(19) 0.0394(7) Uani 1 1 d . . . . .
H46 H 0.152104 0.874679 0.291206 0.047 Uiso 1 1 calc R U . . .
C47 C 0.2410(2) 0.7341(2) 0.30010(17) 0.0315(6) Uani 1 1 d . . . . .
H47 H 0.231533 0.746655 0.351586 0.038 Uiso 1 1 calc R U . . .
C48 C 0.3037(2) 0.63870(19) 0.26280(15) 0.0240(5) Uani 1 1 d . . . . .
C49 C 0.2851(2) 0.57906(19) 0.42170(15) 0.0244(5) Uani 1 1 d . . . . .
C50 C 0.1706(2) 0.6176(2) 0.45463(17) 0.0313(6) Uani 1 1 d . . . . .
H50 H 0.131808 0.629374 0.422135 0.038 Uiso 1 1 calc R U . . .
C51 C 0.1132(3) 0.6388(2) 0.53348(18) 0.0382(7) Uani 1 1 d . . . . .
H51 H 0.035957 0.664779 0.554294 0.046 Uiso 1 1 calc R U . . .
C52 C 0.1678(3) 0.6223(2) 0.58190(17) 0.0391(8) Uani 1 1 d . . . . .
H52 H 0.128397 0.636551 0.635903 0.047 Uiso 1 1 calc R U . . .
C53 C 0.2798(3) 0.5851(2) 0.55130(17) 0.0382(7) Uani 1 1 d . . . . .
H53 H 0.317826 0.573781 0.584276 0.046 Uiso 1 1 calc R U . . .
C54 C 0.3374(2) 0.5640(2) 0.47215(16) 0.0301(6) Uani 1 1 d . . . . .
H54 H 0.414572 0.538649 0.451975 0.036 Uiso 1 1 calc R U . . .
C55 C 0.5088(2) 0.51640(19) 0.29283(15) 0.0232(5) Uani 1 1 d . . . . .
C56 C 0.5929(3) 0.4233(2) 0.27299(19) 0.0342(7) Uani 1 1 d . . . . .
H56 H 0.576235 0.369406 0.274433 0.041 Uiso 1 1 calc R U . . .
C57 C 0.7006(3) 0.4069(3) 0.2512(2) 0.0424(8) Uani 1 1 d . . . . .
H57 H 0.756588 0.342530 0.237158 0.051 Uiso 1 1 calc R U . . .
C58 C 0.7264(3) 0.4838(3) 0.24975(19) 0.0404(7) Uani 1 1 d . . . . .
H58 H 0.800126 0.472992 0.234631 0.048 Uiso 1 1 calc R U . . .
C59 C 0.6442(3) 0.5766(3) 0.2705(3) 0.0543(10) Uani 1 1 d . . . . .
H59 H 0.661292 0.630021 0.270220 0.065 Uiso 1 1 calc R U . . .
C60 C 0.5366(3) 0.5929(2) 0.2919(2) 0.0437(8) Uani 1 1 d . . . . .
H60 H 0.480986 0.657458 0.306060 0.052 Uiso 1 1 calc R U . . .
C61 C 0.2779(2) 0.16631(19) 0.47062(15) 0.0254(5) Uani 1 1 d . . . . .
C62 C 0.1810(2) 0.1839(2) 0.46411(17) 0.0301(6) Uani 1 1 d . . . . .
H62 H 0.174691 0.198284 0.416385 0.036 Uiso 1 1 calc R U . . .
C63 C 0.0930(3) 0.1812(2) 0.52497(19) 0.0362(7) Uani 1 1 d . . . . .
H63 H 0.027649 0.193307 0.518756 0.043 Uiso 1 1 calc R U . . .
C64 C 0.1013(3) 0.1609(2) 0.59472(18) 0.0384(7) Uani 1 1 d . . . . .
H64 H 0.041251 0.159521 0.636873 0.046 Uiso 1 1 calc R U . . .
C65 C 0.1973(3) 0.1423(2) 0.60337(18) 0.0362(7) Uani 1 1 d . . . . .
H65 H 0.203112 0.127989 0.651251 0.043 Uiso 1 1 calc R U . . .
C66 C 0.2846(2) 0.1448(2) 0.54169(16) 0.0295(6) Uani 1 1 d . . . . .
H66 H 0.350296 0.131674 0.547787 0.035 Uiso 1 1 calc R U . . .
C67 C 0.4833(2) 0.1960(2) 0.42283(15) 0.0267(6) Uani 1 1 d . . . . .
C68 C 0.4618(3) 0.2914(3) 0.4412(3) 0.0492(9) Uani 1 1 d . . . . .
H68 H 0.404986 0.342977 0.431562 0.059 Uiso 1 1 calc R U . . .
C69 C 0.5224(4) 0.3119(3) 0.4734(3) 0.0653(13) Uani 1 1 d . . . . .
H69 H 0.504808 0.377485 0.487357 0.078 Uiso 1 1 calc R U . . .
C70 C 0.6074(3) 0.2387(3) 0.4852(2) 0.0505(9) Uani 1 1 d . . . . .
H70 H 0.649378 0.253304 0.506424 0.061 Uiso 1 1 calc R U . . .
C71 C 0.6315(3) 0.1435(3) 0.4661(2) 0.0407(7) Uani 1 1 d . . . . .
H71 H 0.690344 0.092230 0.473908 0.049 Uiso 1 1 calc R U . . .
C72 C 0.5693(3) 0.1230(2) 0.43531(18) 0.0347(7) Uani 1 1 d . . . . .
H72 H 0.586136 0.057338 0.422533 0.042 Uiso 1 1 calc R U . . .
C73 C 0.4815(2) 0.03928(19) 0.33474(16) 0.0279(6) Uani 1 1 d . . . . .
C74 C 0.5699(2) 0.0190(2) 0.26527(16) 0.0286(6) Uani 1 1 d . . . . .
H74 H 0.583564 0.070821 0.241661 0.034 Uiso 1 1 calc R U . . .
C75 C 0.6388(2) -0.0759(2) 0.22955(18) 0.0346(7) Uani 1 1 d . . . . .
H75 H 0.698290 -0.087844 0.181922 0.042 Uiso 1 1 calc R U . . .
C76 C 0.6212(3) -0.1521(2) 0.26281(19) 0.0391(7) Uani 1 1 d . . . . .
H76 H 0.667761 -0.216599 0.238033 0.047 Uiso 1 1 calc R U . . .
C77 C 0.5358(4) -0.1346(2) 0.3322(2) 0.0564(11) Uani 1 1 d . . . . .
H77 H 0.523947 -0.187054 0.356050 0.068 Uiso 1 1 calc R U . . .
C78 C 0.4666(3) -0.0395(2) 0.3676(2) 0.0509(10) Uani 1 1 d . . . . .
H78 H 0.407658 -0.028264 0.415438 0.061 Uiso 1 1 calc R U . . .
C79 C 0.3889(3) 0.0842(2) 0.18221(19) 0.0363(7) Uani 1 1 d . . . . .
C80 C 0.3881(4) -0.0107(3) 0.1919(3) 0.0538(10) Uani 1 1 d . . . . .
H80A H 0.428421 -0.051482 0.142114 0.081 Uiso 1 1 calc R U . . .
H80B H 0.312748 -0.002817 0.212555 0.081 Uiso 1 1 calc R U . . .
H80C H 0.422614 -0.041480 0.227500 0.081 Uiso 1 1 calc R U . . .
C81 C -0.1222(3) 0.5897(2) 0.40777(19) 0.0384(7) Uani 1 1 d . . . . .
C82 C -0.1986(3) 0.6163(3) 0.3705(2) 0.0464(8) Uani 1 1 d . . . . .
H82A H -0.159784 0.612754 0.315106 0.070 Uiso 1 1 calc R U . . .
H82B H -0.254925 0.682532 0.391098 0.070 Uiso 1 1 calc R U . . .
H82C H -0.232654 0.571482 0.380003 0.070 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 K1 3.4718(6) . ?
Tb1 O1 2.2170(18) . ?
Tb1 O2 2.1632(18) . ?
Tb1 O3 2.1784(17) . ?
Tb1 O4 2.1731(18) . ?
Tb1 N1 2.626(2) . ?
K1 K1 4.7368(11) 2_566 ?
K1 Si3 3.8451(9) . ?
K1 Si4 3.9378(10) . ?
K1 O1 2.8118(19) . ?
K1 O3 2.8612(19) . ?
K1 O4 2.800(2) . ?
K1 N2 2.930(3) . ?
K1 N2 3.022(3) 2_566 ?
K1 C50 3.336(3) . ?
Si1 O1 1.5948(19) . ?
Si1 C12 1.913(3) . ?
Si1 C13 1.904(3) . ?
Si1 C19 1.897(3) . ?
Si2 O2 1.5959(18) . ?
Si2 C30 1.887(3) . ?
Si2 C31 1.882(3) . ?
Si2 C37 1.881(3) . ?
Si3 O3 1.6016(18) . ?
Si3 C48 1.893(3) . ?
Si3 C49 1.886(3) . ?
Si3 C55 1.877(3) . ?
Si4 O4 1.608(2) . ?
Si4 C61 1.884(3) . ?
Si4 C67 1.878(3) . ?
Si4 C73 1.887(3) . ?
N1 C79 1.139(4) . ?
N2 C81 1.136(5) . ?
C1 C2 1.404(4) . ?
C1 C6 1.406(4) . ?
C1 C7 1.498(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(4) . ?
C3 C4 1.396(4) . ?
C3 C25 1.500(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C5 C6 1.389(4) . ?
C5 C43 1.496(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(4) . ?
C7 C12 1.420(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(4) . ?
C13 C14 1.399(4) . ?
C13 C18 1.401(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(4) . ?
C19 C24 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(4) . ?
C25 C30 1.409(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(4) . ?
C31 C32 1.384(4) . ?
C31 C36 1.394(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.409(4) . ?
C37 C42 1.394(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(4) . ?
C43 C48 1.410(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.404(4) . ?
C49 C50 1.408(4) . ?
C49 C54 1.393(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.390(4) . ?
C55 C60 1.391(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.377(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.376(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.386(4) . ?
C61 C66 1.401(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(4) . ?
C67 C72 1.384(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.387(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.372(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.380(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.390(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(4) . ?
C73 C78 1.392(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.395(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.373(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.376(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.396(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.460(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.452(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 K1 53.94(5) . . ?
O1 Tb1 N1 79.93(7) . . ?
O2 Tb1 K1 150.27(5) . . ?
O2 Tb1 O1 154.45(7) . . ?
O2 Tb1 O3 113.72(7) . . ?
O2 Tb1 O4 102.41(7) . . ?
O2 Tb1 N1 82.01(7) . . ?
O3 Tb1 K1 55.29(5) . . ?
O3 Tb1 O1 87.36(7) . . ?
O3 Tb1 N1 162.22(7) . . ?
O4 Tb1 K1 53.69(5) . . ?
O4 Tb1 O1 91.85(7) . . ?
O4 Tb1 O3 88.76(7) . . ?
O4 Tb1 N1 79.35(8) . . ?
N1 Tb1 K1 106.94(5) . . ?
Tb1 K1 K1 178.52(3) . 2_566 ?
Tb1 K1 Si3 60.578(14) . . ?
Tb1 K1 Si4 57.681(14) . . ?
Si3 K1 K1 120.21(2) . 2_566 ?
Si3 K1 Si4 92.37(2) . . ?
Si4 K1 K1 123.13(2) . 2_566 ?
O1 K1 Tb1 39.60(4) . . ?
O1 K1 K1 138.94(5) . 2_566 ?
O1 K1 Si3 80.47(4) . . ?
O1 K1 Si4 87.46(4) . . ?
O1 K1 O3 64.70(5) . . ?
O1 K1 N2 163.78(8) . 2_566 ?
O1 K1 N2 103.22(7) . . ?
O1 K1 C50 119.08(7) . . ?
O3 K1 Tb1 38.75(3) . . ?
O3 K1 K1 142.10(4) . 2_566 ?
O3 K1 Si3 21.96(4) . . ?
O3 K1 Si4 76.93(4) . . ?
O3 K1 N2 128.24(7) . . ?
O3 K1 N2 129.54(8) . 2_566 ?
O3 K1 C50 68.54(6) . . ?
O4 K1 Tb1 38.71(4) . . ?
O4 K1 K1 141.92(5) . 2_566 ?
O4 K1 Si3 84.41(4) . . ?
O4 K1 Si4 19.71(4) . . ?
O4 K1 O1 68.39(6) . . ?
O4 K1 O3 65.03(5) . . ?
O4 K1 N2 160.95(8) . . ?
O4 K1 N2 108.50(7) . 2_566 ?
O4 K1 C50 121.57(7) . . ?
N2 K1 Tb1 144.62(6) 2_566 . ?
N2 K1 Tb1 140.83(6) . . ?
N2 K1 K1 37.94(6) . 2_566 ?
N2 K1 K1 36.60(6) 2_566 2_566 ?
N2 K1 Si3 111.70(6) . . ?
N2 K1 Si3 115.47(7) 2_566 . ?
N2 K1 Si4 154.82(6) . . ?
N2 K1 Si4 88.80(6) 2_566 . ?
N2 K1 N2 74.54(10) . 2_566 ?
N2 K1 C50 77.48(8) . . ?
N2 K1 C50 76.51(8) 2_566 . ?
C50 K1 Tb1 107.28(5) . . ?
C50 K1 K1 73.57(5) . 2_566 ?
C50 K1 Si3 46.76(5) . . ?
C50 K1 Si4 117.43(6) . . ?
O1 Si1 C12 113.48(11) . . ?
O1 Si1 C13 107.58(12) . . ?
O1 Si1 C19 110.77(12) . . ?
C13 Si1 C12 109.61(12) . . ?
C19 Si1 C12 106.24(12) . . ?
C19 Si1 C13 109.11(12) . . ?
O2 Si2 C30 112.42(11) . . ?
O2 Si2 C31 114.12(12) . . ?
O2 Si2 C37 110.01(11) . . ?
C31 Si2 C30 107.97(12) . . ?
C37 Si2 C30 107.17(12) . . ?
C37 Si2 C31 104.65(13) . . ?
O3 Si3 K1 41.93(6) . . ?
O3 Si3 C48 112.69(11) . . ?
O3 Si3 C49 108.20(11) . . ?
O3 Si3 C55 111.78(11) . . ?
C48 Si3 K1 105.53(9) . . ?
C49 Si3 K1 71.72(8) . . ?
C49 Si3 C48 107.62(12) . . ?
C55 Si3 K1 144.05(9) . . ?
C55 Si3 C48 108.49(12) . . ?
C55 Si3 C49 107.87(12) . . ?
O4 Si4 K1 35.96(7) . . ?
O4 Si4 C61 109.45(12) . . ?
O4 Si4 C67 111.97(12) . . ?
O4 Si4 C73 114.65(12) . . ?
C61 Si4 K1 79.25(9) . . ?
C61 Si4 C73 107.14(12) . . ?
C67 Si4 K1 104.45(9) . . ?
C67 Si4 C61 107.37(12) . . ?
C67 Si4 C73 105.90(13) . . ?
C73 Si4 K1 145.19(10) . . ?
Tb1 O1 K1 86.47(6) . . ?
Si1 O1 Tb1 137.43(10) . . ?
Si1 O1 K1 133.93(9) . . ?
Si2 O2 Tb1 162.62(12) . . ?
Tb1 O3 K1 85.96(6) . . ?
Si3 O3 Tb1 156.78(11) . . ?
Si3 O3 K1 116.11(9) . . ?
Tb1 O4 K1 87.60(6) . . ?
Si4 O4 Tb1 143.71(11) . . ?
Si4 O4 K1 124.33(9) . . ?
C79 N1 Tb1 151.0(3) . . ?
K1 N2 K1 105.46(10) . 2_566 ?
C81 N2 K1 132.5(3) . . ?
C81 N2 K1 114.7(2) . 2_566 ?
C2 C1 C6 118.4(2) . . ?
C2 C1 C7 121.3(2) . . ?
C6 C1 C7 120.0(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C25 123.0(2) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 C25 118.3(2) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C43 119.7(2) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C43 121.3(2) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C1 115.8(2) . . ?
C8 C7 C12 120.0(3) . . ?
C12 C7 C1 124.1(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(3) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 Si1 127.4(2) . . ?
C11 C12 Si1 116.1(2) . . ?
C11 C12 C7 116.4(2) . . ?
C14 C13 Si1 116.3(2) . . ?
C14 C13 C18 116.9(3) . . ?
C18 C13 Si1 126.8(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 Si1 123.2(2) . . ?
C24 C19 Si1 119.3(2) . . ?
C24 C19 C20 117.4(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.3(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.2(3) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C3 116.9(2) . . ?
C26 C25 C30 119.6(2) . . ?
C30 C25 C3 123.5(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 118.8 . . ?
C28 C29 C30 122.4(3) . . ?
C30 C29 H29 118.8 . . ?
C25 C30 Si2 124.9(2) . . ?
C29 C30 Si2 117.6(2) . . ?
C29 C30 C25 117.3(2) . . ?
C32 C31 Si2 122.1(2) . . ?
C32 C31 C36 116.8(3) . . ?
C36 C31 Si2 120.6(2) . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.8(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.7(3) . . ?
C35 C36 H36 119.1 . . ?
C38 C37 Si2 123.2(2) . . ?
C42 C37 Si2 119.8(2) . . ?
C42 C37 C38 117.0(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.7(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(3) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.4(3) . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C5 118.4(2) . . ?
C44 C43 C48 120.8(2) . . ?
C48 C43 C5 120.8(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 118.8 . . ?
C46 C47 C48 122.4(3) . . ?
C48 C47 H47 118.8 . . ?
C43 C48 Si3 123.2(2) . . ?
C47 C48 Si3 120.1(2) . . ?
C47 C48 C43 116.7(3) . . ?
C50 C49 Si3 121.8(2) . . ?
C54 C49 Si3 121.2(2) . . ?
C54 C49 C50 116.7(3) . . ?
K1 C50 H50 65.1 . . ?
C49 C50 K1 94.13(17) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 K1 109.8(2) . . ?
C51 C50 C49 121.4(3) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 120.2 . . ?
C53 C52 C51 119.5(3) . . ?
C53 C52 H52 120.2 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.1(3) . . ?
C54 C53 H53 119.9 . . ?
C49 C54 H54 119.1 . . ?
C53 C54 C49 121.9(3) . . ?
C53 C54 H54 119.1 . . ?
C56 C55 Si3 120.9(2) . . ?
C56 C55 C60 117.2(3) . . ?
C60 C55 Si3 121.9(2) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 C55 121.7(3) . . ?
C57 C56 H56 119.2 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.1(3) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.2(3) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.7(3) . . ?
C60 C59 H59 119.7 . . ?
C55 C60 H60 119.4 . . ?
C59 C60 C55 121.2(3) . . ?
C59 C60 H60 119.4 . . ?
C62 C61 Si4 120.3(2) . . ?
C62 C61 C66 117.3(3) . . ?
C66 C61 Si4 122.3(2) . . ?
C61 C62 H62 118.9 . . ?
C61 C62 C63 122.2(3) . . ?
C63 C62 H62 118.9 . . ?
C62 C63 H63 120.4 . . ?
C64 C63 C62 119.3(3) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.6(3) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 H66 119.3 . . ?
C65 C66 C61 121.3(3) . . ?
C65 C66 H66 119.3 . . ?
C68 C67 Si4 121.1(2) . . ?
C72 C67 Si4 121.2(2) . . ?
C72 C67 C68 117.7(3) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.7(3) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 120.7(4) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 H70 120.3 . . ?
C69 C70 C71 119.5(3) . . ?
C71 C70 H70 120.3 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.7(3) . . ?
C72 C71 H71 120.1 . . ?
C67 C72 C71 121.6(3) . . ?
C67 C72 H72 119.2 . . ?
C71 C72 H72 119.2 . . ?
C74 C73 Si4 120.3(2) . . ?
C74 C73 C78 116.9(3) . . ?
C78 C73 Si4 122.5(2) . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.4(3) . . ?
C75 C74 H74 119.3 . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.4(3) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76 120.2 . . ?
C75 C76 C77 119.6(3) . . ?
C77 C76 H76 120.2 . . ?
C76 C77 H77 120.1 . . ?
C76 C77 C78 119.9(3) . . ?
C78 C77 H77 120.1 . . ?
C73 C78 C77 121.8(3) . . ?
C73 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
N1 C79 C80 178.4(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N2 C81 C82 179.1(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 Si3 O3 Tb1 160.6(4) . . . . ?
K1 Si3 C48 C43 -82.4(2) . . . . ?
K1 Si3 C48 C47 96.2(2) . . . . ?
K1 Si3 C49 C50 -49.7(2) . . . . ?
K1 Si3 C49 C54 123.5(2) . . . . ?
K1 Si3 C55 C56 26.7(3) . . . . ?
K1 Si3 C55 C60 -156.0(2) . . . . ?
K1 Si4 O4 Tb1 147.6(3) . . . . ?
K1 Si4 C61 C62 53.5(2) . . . . ?
K1 Si4 C61 C66 -128.7(2) . . . . ?
K1 Si4 C67 C68 -3.5(3) . . . . ?
K1 Si4 C67 C72 174.7(2) . . . . ?
K1 Si4 C73 C74 78.5(3) . . . . ?
K1 Si4 C73 C78 -107.8(3) . . . . ?
K1 C50 C51 C52 108.1(3) . . . . ?
Si1 C13 C14 C15 -178.2(2) . . . . ?
Si1 C13 C18 C17 177.9(2) . . . . ?
Si1 C19 C20 C21 -176.8(2) . . . . ?
Si1 C19 C24 C23 175.2(2) . . . . ?
Si2 C31 C32 C33 -171.8(3) . . . . ?
Si2 C31 C36 C35 171.3(3) . . . . ?
Si2 C37 C38 C39 -179.9(2) . . . . ?
Si2 C37 C42 C41 179.8(2) . . . . ?
Si3 C49 C50 K1 56.8(2) . . . . ?
Si3 C49 C50 C51 173.1(2) . . . . ?
Si3 C49 C54 C53 -173.0(2) . . . . ?
Si3 C55 C56 C57 175.8(3) . . . . ?
Si3 C55 C60 C59 -176.2(3) . . . . ?
Si4 C61 C62 C63 178.2(2) . . . . ?
Si4 C61 C66 C65 -178.5(2) . . . . ?
Si4 C67 C68 C69 176.0(4) . . . . ?
Si4 C67 C72 C71 -177.3(2) . . . . ?
Si4 C73 C74 C75 175.4(3) . . . . ?
Si4 C73 C78 C77 -174.9(4) . . . . ?
O1 Si1 C19 C20 -174.8(2) . . . . ?
O1 Si1 C19 C24 8.9(3) . . . . ?
O2 Si2 C30 C25 -29.6(3) . . . . ?
O2 Si2 C30 C29 146.8(2) . . . . ?
O2 Si2 C31 C32 -22.5(3) . . . . ?
O2 Si2 C31 C36 165.8(2) . . . . ?
O2 Si2 C37 C38 138.6(2) . . . . ?
O2 Si2 C37 C42 -40.6(2) . . . . ?
O3 Si3 C48 C43 -38.5(3) . . . . ?
O3 Si3 C48 C47 140.1(2) . . . . ?
O3 Si3 C49 C50 -70.7(2) . . . . ?
O3 Si3 C49 C54 102.5(2) . . . . ?
O3 Si3 C55 C56 -8.8(3) . . . . ?
O3 Si3 C55 C60 168.4(3) . . . . ?
O4 Si4 C61 C62 33.7(3) . . . . ?
O4 Si4 C61 C66 -148.5(2) . . . . ?
O4 Si4 C67 C68 33.6(3) . . . . ?
O4 Si4 C67 C72 -148.2(2) . . . . ?
O4 Si4 C73 C74 52.6(3) . . . . ?
O4 Si4 C73 C78 -133.6(3) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C25 -176.6(2) . . . . ?
C1 C7 C8 C9 -176.1(3) . . . . ?
C1 C7 C12 Si1 -2.6(4) . . . . ?
C1 C7 C12 C11 176.8(3) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
C2 C1 C7 C8 -44.5(4) . . . . ?
C2 C1 C7 C12 138.3(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C2 C3 C25 C26 131.8(3) . . . . ?
C2 C3 C25 C30 -49.7(4) . . . . ?
C3 C4 C5 C6 -2.4(4) . . . . ?
C3 C4 C5 C43 179.4(2) . . . . ?
C3 C25 C26 C27 -179.4(3) . . . . ?
C3 C25 C30 Si2 -3.4(4) . . . . ?
C3 C25 C30 C29 -179.9(2) . . . . ?
C4 C3 C25 C26 -45.4(3) . . . . ?
C4 C3 C25 C30 133.0(3) . . . . ?
C4 C5 C6 C1 3.2(4) . . . . ?
C4 C5 C43 C44 115.6(3) . . . . ?
C4 C5 C43 C48 -62.2(3) . . . . ?
C5 C43 C44 C45 -175.3(3) . . . . ?
C5 C43 C48 Si3 -5.7(4) . . . . ?
C5 C43 C48 C47 175.7(3) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C6 C1 C7 C8 129.5(3) . . . . ?
C6 C1 C7 C12 -47.7(4) . . . . ?
C6 C5 C43 C44 -62.5(3) . . . . ?
C6 C5 C43 C48 119.7(3) . . . . ?
C7 C1 C2 C3 174.2(2) . . . . ?
C7 C1 C6 C5 -176.3(2) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C7 C12 Si1 -179.6(2) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C10 C11 C12 Si1 178.4(3) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C12 Si1 O1 Tb1 -19.6(2) . . . . ?
C12 Si1 O1 K1 -176.86(13) . . . . ?
C12 Si1 C19 C20 61.5(3) . . . . ?
C12 Si1 C19 C24 -114.8(2) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
C13 Si1 O1 Tb1 101.86(16) . . . . ?
C13 Si1 O1 K1 -55.43(16) . . . . ?
C13 Si1 C19 C20 -56.6(3) . . . . ?
C13 Si1 C19 C24 127.1(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C13 C18 C17 -2.0(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C13 0.9(4) . . . . ?
C18 C13 C14 C15 1.7(4) . . . . ?
C19 Si1 O1 Tb1 -138.97(15) . . . . ?
C19 Si1 O1 K1 63.74(16) . . . . ?
C19 C20 C21 C22 2.0(5) . . . . ?
C20 C19 C24 C23 -1.3(4) . . . . ?
C20 C21 C22 C23 -1.9(5) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C19 1.5(5) . . . . ?
C24 C19 C20 C21 -0.4(4) . . . . ?
C25 C3 C4 C5 177.8(2) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C26 C25 C30 Si2 175.1(2) . . . . ?
C26 C25 C30 C29 -1.4(4) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 C30 1.3(5) . . . . ?
C28 C29 C30 Si2 -177.0(2) . . . . ?
C28 C29 C30 C25 -0.2(4) . . . . ?
C30 Si2 O2 Tb1 53.3(4) . . . . ?
C30 Si2 C31 C32 -148.2(3) . . . . ?
C30 Si2 C31 C36 40.0(3) . . . . ?
C30 Si2 C37 C38 -98.9(2) . . . . ?
C30 Si2 C37 C42 81.9(2) . . . . ?
C30 C25 C26 C27 2.1(4) . . . . ?
C31 Si2 O2 Tb1 -70.1(4) . . . . ?
C31 Si2 C30 C25 97.1(2) . . . . ?
C31 Si2 C30 C29 -86.4(2) . . . . ?
C31 Si2 C37 C38 15.6(3) . . . . ?
C31 Si2 C37 C42 -163.6(2) . . . . ?
C31 C32 C33 C34 0.6(6) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C31 0.7(6) . . . . ?
C36 C31 C32 C33 0.2(5) . . . . ?
C37 Si2 O2 Tb1 172.6(4) . . . . ?
C37 Si2 C30 C25 -150.6(2) . . . . ?
C37 Si2 C30 C29 25.8(2) . . . . ?
C37 Si2 C31 C32 97.8(3) . . . . ?
C37 Si2 C31 C36 -73.9(3) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C37 C42 C41 0.6(4) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C39 C40 C41 C42 -0.9(5) . . . . ?
C40 C41 C42 C37 0.2(5) . . . . ?
C42 C37 C38 C39 -0.7(4) . . . . ?
C43 C5 C6 C1 -178.6(2) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C44 C43 C48 Si3 176.5(2) . . . . ?
C44 C43 C48 C47 -2.0(4) . . . . ?
C44 C45 C46 C47 -1.0(5) . . . . ?
C45 C46 C47 C48 1.5(5) . . . . ?
C46 C47 C48 Si3 -178.6(3) . . . . ?
C46 C47 C48 C43 0.1(4) . . . . ?
C48 Si3 O3 Tb1 72.4(3) . . . . ?
C48 Si3 O3 K1 -88.21(12) . . . . ?
C48 Si3 C49 C50 51.3(3) . . . . ?
C48 Si3 C49 C54 -135.5(2) . . . . ?
C48 Si3 C55 C56 -133.7(2) . . . . ?
C48 Si3 C55 C60 43.6(3) . . . . ?
C48 C43 C44 C45 2.5(4) . . . . ?
C49 Si3 O3 Tb1 -168.8(3) . . . . ?
C49 Si3 O3 K1 30.66(14) . . . . ?
C49 Si3 C48 C43 -157.7(2) . . . . ?
C49 Si3 C48 C47 20.9(3) . . . . ?
C49 Si3 C55 C56 110.0(2) . . . . ?
C49 Si3 C55 C60 -72.7(3) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C50 C49 C54 C53 0.6(4) . . . . ?
C50 C51 C52 C53 0.3(5) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
C52 C53 C54 C49 -0.3(5) . . . . ?
C54 C49 C50 K1 -116.7(2) . . . . ?
C54 C49 C50 C51 -0.4(4) . . . . ?
C55 Si3 O3 Tb1 -50.1(3) . . . . ?
C55 Si3 O3 K1 149.30(10) . . . . ?
C55 Si3 C48 C43 85.8(2) . . . . ?
C55 Si3 C48 C47 -95.6(2) . . . . ?
C55 Si3 C49 C50 168.2(2) . . . . ?
C55 Si3 C49 C54 -18.6(3) . . . . ?
C55 C56 C57 C58 0.9(5) . . . . ?
C56 C55 C60 C59 1.2(5) . . . . ?
C56 C57 C58 C59 0.3(6) . . . . ?
C57 C58 C59 C60 -0.7(6) . . . . ?
C58 C59 C60 C55 -0.1(7) . . . . ?
C60 C55 C56 C57 -1.6(5) . . . . ?
C61 Si4 O4 Tb1 -177.85(18) . . . . ?
C61 Si4 O4 K1 34.55(15) . . . . ?
C61 Si4 C67 C68 -86.5(3) . . . . ?
C61 Si4 C67 C72 91.6(2) . . . . ?
C61 Si4 C73 C74 174.3(2) . . . . ?
C61 Si4 C73 C78 -12.0(4) . . . . ?
C61 C62 C63 C64 0.3(5) . . . . ?
C62 C61 C66 C65 -0.7(4) . . . . ?
C62 C63 C64 C65 -0.6(5) . . . . ?
C63 C64 C65 C66 0.3(5) . . . . ?
C64 C65 C66 C61 0.4(5) . . . . ?
C66 C61 C62 C63 0.4(4) . . . . ?
C67 Si4 O4 Tb1 63.2(2) . . . . ?
C67 Si4 O4 K1 -84.39(14) . . . . ?
C67 Si4 C61 C62 155.4(2) . . . . ?
C67 Si4 C61 C66 -26.8(3) . . . . ?
C67 Si4 C73 C74 -71.3(3) . . . . ?
C67 Si4 C73 C78 102.4(3) . . . . ?
C67 C68 C69 C70 2.4(7) . . . . ?
C68 C67 C72 C71 0.9(5) . . . . ?
C68 C69 C70 C71 -1.1(7) . . . . ?
C69 C70 C71 C72 -0.2(6) . . . . ?
C70 C71 C72 C67 0.3(5) . . . . ?
C72 C67 C68 C69 -2.2(6) . . . . ?
C73 Si4 O4 Tb1 -57.5(2) . . . . ?
C73 Si4 O4 K1 154.95(12) . . . . ?
C73 Si4 C61 C62 -91.2(2) . . . . ?
C73 Si4 C61 C66 86.6(2) . . . . ?
C73 Si4 C67 C68 159.3(3) . . . . ?
C73 Si4 C67 C72 -22.6(3) . . . . ?
C73 C74 C75 C76 -0.5(5) . . . . ?
C74 C73 C78 C77 -0.9(6) . . . . ?
C74 C75 C76 C77 -0.8(6) . . . . ?
C75 C76 C77 C78 1.2(7) . . . . ?
C76 C77 C78 C73 -0.3(8) . . . . ?
C78 C73 C74 C75 1.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 40 electrons were 
found in a volume of 213Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H10O] per Asymmetric Unit 
which account for 42 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 0.000 0.000 0.500 213.4 39.5 '1 Et2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2024-02-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.537
_oxdiff_exptl_absorpt_empirical_full_min 0.847
####################################################################### 
# 
# 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_mt-374
_database_code_depnum_ccdc_archive 'CCDC 2296830'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C85 H68 K O4 Si4 Tb, 0.5[C7H8]'
_chemical_formula_sum            'C88.5 H72 K1 O4 Si4 Tb1'
_chemical_formula_weight         1509.921
_chemical_oxdiff_formula         'C88.5 H72 O4 Si4 K1 Tb1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
K 0.38695 1.06752 8.21860 7.43980 1.05190 0.86590 12.79490 0.77480 213.18700
41.68410 1.42280 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Si 0.25463 0.33074 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14070 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Tb -9.04748 9.18885 25.89760 18.21850 14.31670 2.95354 2.24256 0.19614 12.66480
115.36200 3.58324 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.0838(14)
_cell_length_b                   14.2282(17)
_cell_length_c                   21.775(3)
_cell_angle_alpha                77.38(1)
_cell_angle_beta                 74.179(9)
_cell_angle_gamma                63.234(11)
_cell_volume                     3724.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4925
_cell_measurement_temperature    200.00(11)
_cell_measurement_theta_max      64.7890
_cell_measurement_theta_min      3.4740
_exptl_absorpt_coefficient_mu    6.186
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'lustrous pale colourless'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1539.958
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 -2 0.0726
1 -2 2 0.0469
1 -1 2 0.0485
0 -1 0 0.0502
0 1 0 0.0829
1 0 2 0.0680
1 -2 1 0.0509
1 1 2 0.0946
0 2 1 0.0865
0 -2 -1 0.0455
1 0 1 0.0773
-2 2 -1 0.0777
-1 2 0 0.0813
2 -2 1 0.0572
1 -2 -1 0.0523
2 0 1 0.0853
2 1 2 0.0992
-1 2 1 0.0824
-2 1 0 0.0829
-2 -1 -2 0.1088
0 -8 -6 0.0411
0 -1 -2 0.0484
1 1 -1 0.1101
6 9 1 0.0964
0 1 2 0.0895
-1 -1 1 0.0898
-4 -1 10 0.0758
0 1 -1 0.0704
-3 -1 -14 0.0596
0 -2 1 0.0538
2 -4 11 0.0526
4 4 14 0.0768
-1 0 1 0.0845
-8 -3 4 0.0852
-3 4 9 0.0800
-2 -4 11 0.0574
2 1 0 0.0962
-3 4 -9 0.0644

_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.116
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9997 2.0003 -1.9993 -0.1583 0.2776 0.1449
0.9997 -2.0003 1.9993 0.1583 -0.2776 -0.1449
0.9998 -1.0002 1.9995 0.1260 -0.2083 -0.0499
-0.0001 -1.0001 -0.0002 0.0323 -0.0693 -0.0951
0.0001 1.0001 0.0002 -0.0323 0.0693 0.0951
0.9999 -0.0001 1.9996 0.0936 -0.1390 0.0452
0.9997 -2.0002 0.9994 0.1731 -0.2125 -0.1768
1.0000 0.9999 1.9998 0.0613 -0.0697 0.1403
0.0002 2.0001 1.0002 -0.0795 0.0735 0.2220
-0.0002 -2.0001 -1.0002 0.0795 -0.0735 -0.2220
0.9999 -0.0001 0.9997 0.1085 -0.0739 0.0134
-1.9997 2.0003 -0.9992 -0.2965 0.2213 0.1952
-0.9998 2.0002 0.0005 -0.1880 0.1474 0.2086
1.9997 -2.0003 0.9992 0.2965 -0.2213 -0.1952
0.9998 -2.0002 -1.0004 0.2029 -0.0823 -0.2405
1.9999 -0.0002 0.9996 0.2319 -0.0826 -0.0051
2.0000 0.9999 1.9996 0.1847 -0.0784 0.1218
-0.9998 2.0002 1.0004 -0.2029 0.0823 0.2405
-1.9998 1.0002 0.0005 -0.2790 0.0869 0.1320
-2.0000 -0.9999 -1.9996 -0.1847 0.0784 -0.1218
0.4166 -7.5221 -5.9874 0.3836 -0.1353 -0.9135
-0.0001 -1.0000 -2.0000 0.0621 0.0609 -0.1588
1.0001 1.0000 -0.9999 0.1059 0.1257 0.0448
6.0926 8.7272 1.1593 0.4522 0.4762 0.7542
0.0001 1.0000 2.0000 -0.0621 -0.0609 0.1588
-1.0001 -1.0000 0.9999 -0.1059 -0.1257 -0.0448
-4.0792 -0.5017 10.4181 -0.6418 -0.6774 0.3594
0.0001 1.0001 -0.9998 -0.0175 0.1344 0.0632
-3.3177 -1.3792 -13.9654 -0.1571 0.8429 -0.5147
-0.0002 -2.0002 0.9996 0.0498 -0.2038 -0.1583
1.7134 -3.9714 10.6007 0.1822 -0.9807 -0.0716
3.7012 4.1500 13.6905 0.1189 -0.6362 0.7623
-1.0000 0.0000 1.0001 -0.1382 -0.0564 0.0503
-7.7234 -2.7412 4.0051 -0.9236 -0.3831 0.0095
-2.8106 4.2981 8.8861 -0.6178 -0.2560 0.7435
-1.5840 -3.8955 10.9995 -0.2330 -0.9724 0.0092
2.0000 0.9999 -0.0002 0.2144 0.0518 0.0582
-3.1687 3.9686 -9.4010 -0.3795 0.9151 0.1364

_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.9954
_diffrn_reflns_Laue_measured_fraction_max 0.9581
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29995
_diffrn_reflns_point_group_measured_fraction_full 0.9954
_diffrn_reflns_point_group_measured_fraction_max 0.9581
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.00
_diffrn_reflns_theta_min         3.50
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9581
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  14.00   1.00   10.00    --  -42.01  88.00 135.00   92
  2  ω     -7.00  48.00   1.00   10.00    --   42.01 -88.00  19.00   55
  3  ω    111.00 138.00   1.00   40.00    --  103.49  88.00 135.00   27
  4  ω     42.00  81.00   1.00   40.00    --  103.49 -88.00  19.00   39
  5  ω   -116.00 -19.00   1.00   10.00    --  -42.01 -37.00-150.00   97
  6  ω   -106.00 -19.00   1.00   10.00    --  -42.01 -37.00 -60.00   87
  7  ω    -13.00  12.00   1.00   10.00    --   42.01 -77.00  90.00   25
  8  ω     43.00  83.00   1.00   10.00    --   42.01-125.00 -30.00   40
  9  ω     30.00  58.00   1.00   40.00    --  103.49 -45.00 -90.00   28
 10  ω     33.00 130.00   1.00   40.00    --  103.49 -61.00  30.00   97
 11  ω     29.00 121.00   1.00   40.00    --  103.49 -30.00   0.00   92
 12  ω     30.00 105.00   1.00   40.00    --  103.49-111.00   0.00   75
 13  ω     89.00 178.00   1.00   40.00    --  103.49  30.00-180.00   89
 14  ω     75.00 108.00   1.00   40.00    --  103.49-111.00 150.00   33
 15  ω     65.00 176.00   1.00   40.00    --  103.49  15.00 -60.00  111
 16  ω     55.00 109.00   1.00   40.00    --  103.49-111.00-120.00   54
 17  ω    126.00 177.00   1.00   40.00    --  103.49 111.00 -60.00   51
 18  ω     83.00 145.00   1.00   40.00    --  103.49 178.00  30.00   62
 19  ω    152.00 177.00   1.00   40.00    --  103.49 111.00   0.00   25
 20  ω     30.00 109.00   1.00   40.00    --  103.49-111.00  30.00   79
 21  ω     28.00 129.00   1.00   40.00    --  103.49 -30.00 150.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1233581000
_diffrn_orient_matrix_UB_12      -0.0323337000
_diffrn_orient_matrix_UB_13      -0.0148646000
_diffrn_orient_matrix_UB_21      -0.0087695000
_diffrn_orient_matrix_UB_22      0.0693320000
_diffrn_orient_matrix_UB_23      -0.0651168000
_diffrn_orient_matrix_UB_31      -0.0184529000
_diffrn_orient_matrix_UB_32      0.0950722000
_diffrn_orient_matrix_UB_33      0.0318501000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                9012
_reflns_number_total             14275
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.2250
_refine_diff_density_min         -1.2251
_refine_diff_density_rms         0.1630
_refine_ls_d_res_high            0.8062
_refine_ls_d_res_low             12.6245
_refine_ls_goodness_of_fit_ref   1.0844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    177
_refine_ls_number_parameters     985
_refine_ls_number_reflns         14275
_refine_ls_number_restraints     630
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0850
_refine_ls_restrained_S_all      1.0596
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²+8.2457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2142
_refine_ls_wR_factor_ref         0.2509
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Si4-C67 \\sim Si4-C73 \\sim Si4-C85 \\sim Si4-C79
 with sigma of 0.02
 C98-C104 \\sim C97-C91
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C67 \\sim C72 \\sim C71 \\sim C70 \\sim C69 \\sim C68 \\sim C78 \\sim C77 \\sim
C76 \\sim C75 \\sim C74 \\sim C73 \\sim C79 \\sim C84 \\sim C83 \\sim C82 \\sim
C81 \\sim C80 \\sim C85 \\sim C90 \\sim C89 \\sim C88 \\sim C87 \\sim C86 \\sim
C91 \\sim C96 \\sim C95 \\sim C94 \\sim C93 \\sim C92 \\sim C97 \\sim C98 \\sim
C103 \\sim C102 \\sim C101 \\sim C100 \\sim C99 \\sim C104: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C85)=Sof(C90)=Sof(H90)=Sof(C89)=Sof(H89)=Sof(C88)=Sof(H88)=Sof(C87)=
 Sof(H87)=Sof(C86)=Sof(H86)=1-FVAR(1)
 Sof(C79)=Sof(C84)=Sof(H84)=Sof(C83)=Sof(H83)=Sof(C82)=Sof(H82)=Sof(C81)=
 Sof(H81)=Sof(C80)=Sof(H80)=FVAR(1)
 Sof(C78)=Sof(H78)=Sof(C77)=Sof(H77)=Sof(C76)=Sof(H76)=Sof(C75)=Sof(H75)=
 Sof(C74)=Sof(H74)=Sof(C73)=1-FVAR(2)
 Sof(C67)=Sof(C72)=Sof(H72)=Sof(C71)=Sof(H71)=Sof(C70)=Sof(H70)=Sof(C69)=
 Sof(H69)=Sof(C68)=Sof(H68)=FVAR(2)
 Sof(C98)=Sof(C103)=Sof(H103)=Sof(C102)=Sof(H102)=Sof(C101)=Sof(H101)=
 Sof(C100)=Sof(H100)=Sof(C99)=Sof(H99)=Sof(C104)=Sof(H10a)=Sof(H10b)=Sof(H10c)=
 1-FVAR(3)
 Sof(C91)=Sof(C96)=Sof(H96)=Sof(C95)=Sof(H95)=Sof(C94)=Sof(H94)=Sof(C93)=
 Sof(H93)=Sof(C92)=Sof(H92)=Sof(C97)=Sof(H97a)=Sof(H97b)=Sof(H97c)=FVAR(3)
5.a 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), C62(H62),
  C63(H63), C64(H64), C65(H65), C66(H66), C72(H72), C71(H71), C70(H70),
 C69(H69), C68(H68), C78(H78), C77(H77), C76(H76), C75(H75), C74(H74), C84(H84),
  C83(H83), C82(H82), C81(H81), C80(H80), C90(H90), C89(H89), C88(H88),
 C87(H87), C86(H86), C96(H96), C95(H95), C94(H94), C93(H93), C92(H92),
 C103(H103), C102(H102), C101(H101), C100(H100), C99(H99)
5.b Fitted hexagon refined as free rotating group:
 C67(C72,C71,C70,C69,C68), C78(C77,C76,C75,C74,C73), C79(C84,C83,C82,C81,C80),
 C85(C90,C89,C88,C87,C86), C91(C96,C95,C94,C93,C92), C98(C103,C102,C101,C100,
 C99)
5.c Idealised Me refined as rotating group:
 C97(H97a,H97b,H97c), C104(H10a,H10b,H10c)
;
_atom_sites_solution_primary     heavy
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Tb1 Tb 0.78392(11) 0.59631(15) 0.72759(9) 0.0802(8) Uani 1.000000 . . . .
K1 K 0.49937(18) 0.6365(2) 0.81450(11) 0.0790(6) Uani 1.000000 . . . .
Si1 Si 0.61076(17) 0.51997(17) 0.66670(11) 0.0511(5) Uani 1.000000 . . . .
Si2 Si 1.04133(18) 0.36770(19) 0.74383(11) 0.0563(5) Uani 1.000000 . . . .
Si3 Si 0.80236(19) 0.84126(17) 0.63891(12) 0.0567(6) Uani 1.000000 . . . .
Si4 Si 0.7043(2) 0.6286(2) 0.89333(14) 0.0720(7) Uani 1.000000 D . . .
O1 O 0.6573(4) 0.5706(5) 0.7029(3) 0.0582(14) Uani 1.000000 . . . .
O2 O 0.9294(5) 0.4705(5) 0.7527(3) 0.0600(14) Uani 1.000000 . . . .
O3 O 0.7835(5) 0.7466(4) 0.6864(3) 0.0631(15) Uani 1.000000 . . . .
O4 O 0.6882(6) 0.6233(6) 0.8245(3) 0.0732(17) Uani 1.000000 . . . .
C1 C 0.8649(6) 0.4632(6) 0.5902(4) 0.0511(18) Uani 1.000000 . . . .
C2 C 0.9647(6) 0.4313(6) 0.6068(4) 0.0509(17) Uani 1.000000 . . . .
H2 H 1.0038(6) 0.3592(6) 0.6216(4) 0.061(2) Uiso 1.000000 R . . .
C3 C 1.0076(7) 0.5051(6) 0.6017(4) 0.0522(18) Uani 1.000000 . . . .
C4 C 0.9525(6) 0.6085(7) 0.5782(4) 0.0545(19) Uani 1.000000 . . . .
H4 H 0.9822(6) 0.6582(7) 0.5744(4) 0.065(2) Uiso 1.000000 R . . .
C5 C 0.8538(6) 0.6418(6) 0.5599(4) 0.0495(17) Uani 1.000000 . . . .
C6 C 0.8129(7) 0.5687(6) 0.5660(4) 0.0535(18) Uani 1.000000 . . . .
H6 H 0.7460(7) 0.5908(6) 0.5531(4) 0.064(2) Uiso 1.000000 R . . .
C7 C 0.8229(7) 0.3825(6) 0.5954(4) 0.0525(18) Uani 1.000000 . . . .
C8 C 0.8916(7) 0.2888(6) 0.5677(4) 0.058(2) Uani 1.000000 . . . .
H8 H 0.9642(7) 0.2781(6) 0.5480(4) 0.070(2) Uiso 1.000000 R . . .
C9 C 0.8592(8) 0.2122(7) 0.5676(5) 0.067(2) Uani 1.000000 . . . .
H9 H 0.9078(8) 0.1496(7) 0.5479(5) 0.080(3) Uiso 1.000000 R . . .
C10 C 0.7513(8) 0.2281(7) 0.5975(5) 0.067(2) Uani 1.000000 . . . .
H10 H 0.7260(8) 0.1759(7) 0.5985(5) 0.081(3) Uiso 1.000000 R . . .
C11 C 0.6844(8) 0.3188(6) 0.6245(4) 0.059(2) Uani 1.000000 . . . .
H11 H 0.6121(8) 0.3284(6) 0.6444(4) 0.071(2) Uiso 1.000000 R . . .
C12 C 0.7153(6) 0.3988(6) 0.6250(4) 0.0512(18) Uani 1.000000 . . . .
C13 C 0.5136(7) 0.4750(8) 0.7306(4) 0.060(2) Uani 1.000000 . . . .
C14 C 0.5531(10) 0.4015(9) 0.7806(5) 0.079(3) Uani 1.000000 . . . .
H14 H 0.6285(10) 0.3724(9) 0.7805(5) 0.095(3) Uiso 1.000000 R . . .
C15 C 0.4865(13) 0.3689(11) 0.8307(6) 0.099(4) Uani 1.000000 . . . .
H15 H 0.5167(13) 0.3195(11) 0.8648(6) 0.119(5) Uiso 1.000000 R . . .
C16 C 0.3802(13) 0.4050(13) 0.8324(6) 0.109(5) Uani 1.000000 . . . .
H16 H 0.3362(13) 0.3789(13) 0.8662(6) 0.131(6) Uiso 1.000000 R . . .
C17 C 0.3360(11) 0.4804(14) 0.7848(6) 0.111(5) Uani 1.000000 . . . .
H17 H 0.2602(11) 0.5093(14) 0.7862(6) 0.133(6) Uiso 1.000000 R . . .
C18 C 0.4040(8) 0.5148(9) 0.7336(5) 0.078(3) Uani 1.000000 . . . .
H18 H 0.3730(8) 0.5667(9) 0.7005(5) 0.094(3) Uiso 1.000000 R . . .
C19 C 0.5351(6) 0.6202(7) 0.6051(4) 0.0541(18) Uani 1.000000 . . . .
C20 C 0.4783(7) 0.5938(8) 0.5727(4) 0.062(2) Uani 1.000000 . . . .
H20 H 0.4730(7) 0.5277(8) 0.5847(4) 0.075(3) Uiso 1.000000 R . . .
C21 C 0.4303(8) 0.6626(9) 0.5238(5) 0.074(3) Uani 1.000000 . . . .
H21 H 0.3915(8) 0.6440(9) 0.5025(5) 0.089(3) Uiso 1.000000 R . . .
C22 C 0.4380(9) 0.7569(9) 0.5058(6) 0.085(3) Uani 1.000000 . . . .
H22 H 0.4043(9) 0.8037(9) 0.4719(6) 0.102(4) Uiso 1.000000 R . . .
C23 C 0.4933(8) 0.7857(8) 0.5354(6) 0.091(4) Uani 1.000000 . . . .
H23 H 0.4994(8) 0.8512(8) 0.5220(6) 0.109(4) Uiso 1.000000 R . . .
C24 C 0.5406(7) 0.7166(7) 0.5858(5) 0.068(2) Uani 1.000000 . . . .
H24 H 0.5777(7) 0.7368(7) 0.6074(5) 0.082(3) Uiso 1.000000 R . . .
C25 C 1.1159(6) 0.4664(6) 0.6181(4) 0.0504(17) Uani 1.000000 . . . .
C26 C 1.1928(7) 0.4970(7) 0.5748(4) 0.0540(18) Uani 1.000000 . . . .
H26 H 1.1717(7) 0.5478(7) 0.5391(4) 0.065(2) Uiso 1.000000 R . . .
C27 C 1.2985(7) 0.4554(7) 0.5825(4) 0.060(2) Uani 1.000000 . . . .
H27 H 1.3501(7) 0.4758(7) 0.5517(4) 0.072(2) Uiso 1.000000 R . . .
C28 C 1.3287(7) 0.3844(9) 0.6349(5) 0.073(3) Uani 1.000000 . . . .
H28 H 1.4016(7) 0.3548(9) 0.6405(5) 0.087(3) Uiso 1.000000 R . . .
C29 C 1.2517(7) 0.3558(7) 0.6801(4) 0.063(2) Uani 1.000000 . . . .
H29 H 1.2737(7) 0.3069(7) 0.7163(4) 0.075(3) Uiso 1.000000 R . . .
C30 C 1.1431(6) 0.3964(7) 0.6741(4) 0.0522(18) Uani 1.000000 . . . .
C31 C 1.0169(7) 0.2523(7) 0.7339(4) 0.059(2) Uani 1.000000 . . . .
C32 C 1.0964(9) 0.1579(9) 0.7129(5) 0.078(3) Uani 1.000000 . . . .
H32 H 1.1697(9) 0.1492(9) 0.7040(5) 0.093(3) Uiso 1.000000 R . . .
C33 C 1.0778(10) 0.0759(9) 0.7041(6) 0.087(3) Uani 1.000000 . . . .
H33 H 1.1361(10) 0.0145(9) 0.6873(6) 0.104(4) Uiso 1.000000 R . . .
C34 C 0.9739(12) 0.0840(10) 0.7199(6) 0.096(4) Uani 1.000000 . . . .
H34 H 0.9590(12) 0.0269(10) 0.7161(6) 0.115(4) Uiso 1.000000 R . . .
C35 C 0.8903(11) 0.1768(10) 0.7417(6) 0.087(3) Uani 1.000000 . . . .
H35 H 0.8174(11) 0.1846(10) 0.7511(6) 0.105(4) Uiso 1.000000 R . . .
C36 C 0.9127(8) 0.2582(9) 0.7497(5) 0.076(3) Uani 1.000000 . . . .
H36 H 0.8548(8) 0.3199(9) 0.7665(5) 0.091(3) Uiso 1.000000 R . . .
C37 C 1.1058(7) 0.3275(8) 0.8168(4) 0.061(2) Uani 1.000000 . . . .
C38 C 1.1733(10) 0.2244(10) 0.8333(6) 0.086(3) Uani 1.000000 . . . .
H38 H 1.1875(10) 0.1704(10) 0.8087(6) 0.103(4) Uiso 1.000000 R . . .
C39 C 1.2214(10) 0.1995(11) 0.8868(6) 0.095(4) Uani 1.000000 . . . .
H39 H 1.2704(10) 0.1288(11) 0.8976(6) 0.114(4) Uiso 1.000000 R . . .
C40 C 1.1980(11) 0.2756(12) 0.9226(6) 0.095(4) Uani 1.000000 . . . .
H40 H 1.2297(11) 0.2575(12) 0.9593(6) 0.114(4) Uiso 1.000000 R . . .
C41 C 1.1288(11) 0.3799(12) 0.9077(6) 0.095(4) Uani 1.000000 . . . .
H41 H 1.1116(11) 0.4329(12) 0.9339(6) 0.115(4) Uiso 1.000000 R . . .
C42 C 1.0847(8) 0.4050(10) 0.8526(5) 0.078(3) Uani 1.000000 . . . .
H42 H 1.0399(8) 0.4765(10) 0.8401(5) 0.094(3) Uiso 1.000000 R . . .
C43 C 0.7997(6) 0.7535(6) 0.5303(4) 0.0548(19) Uani 1.000000 . . . .
C44 C 0.7682(7) 0.7649(7) 0.4715(4) 0.061(2) Uani 1.000000 . . . .
H44 H 0.7763(7) 0.7046(7) 0.4550(4) 0.073(2) Uiso 1.000000 R . . .
C45 C 0.7261(8) 0.8632(8) 0.4389(5) 0.069(2) Uani 1.000000 . . . .
H45 H 0.7001(8) 0.8711(8) 0.4013(5) 0.083(3) Uiso 1.000000 R . . .
C46 C 0.7204(9) 0.9503(7) 0.4589(5) 0.075(3) Uani 1.000000 . . . .
H46 H 0.6970(9) 1.0171(7) 0.4336(5) 0.090(3) Uiso 1.000000 R . . .
C47 C 0.7495(8) 0.9392(7) 0.5170(5) 0.067(2) Uani 1.000000 . . . .
H47 H 0.7439(8) 1.0000(7) 0.5317(5) 0.080(3) Uiso 1.000000 R . . .
C48 C 0.7868(6) 0.8415(6) 0.5547(5) 0.057(2) Uani 1.000000 . . . .
C49 C 0.6964(8) 0.9707(7) 0.6683(5) 0.065(2) Uani 1.000000 . . . .
C50 C 0.5954(8) 1.0222(7) 0.6533(5) 0.073(3) Uani 1.000000 . . . .
H50 H 0.5790(8) 0.9942(7) 0.6237(5) 0.087(3) Uiso 1.000000 R . . .
C51 C 0.5158(9) 1.1137(8) 0.6793(6) 0.080(3) Uani 1.000000 . . . .
H51 H 0.4489(9) 1.1494(8) 0.6650(6) 0.097(3) Uiso 1.000000 R . . .
C52 C 0.5335(9) 1.1527(9) 0.7255(6) 0.085(3) Uani 1.000000 . . . .
H52 H 0.4785(9) 1.2132(9) 0.7451(6) 0.102(4) Uiso 1.000000 R . . .
C53 C 0.6331(9) 1.1012(9) 0.7424(6) 0.084(3) Uani 1.000000 . . . .
H53 H 0.6470(9) 1.1270(9) 0.7742(6) 0.100(4) Uiso 1.000000 R . . .
C54 C 0.7132(9) 1.0138(9) 0.7148(5) 0.079(3) Uani 1.000000 . . . .
H54 H 0.7816(9) 0.9815(9) 0.7273(5) 0.095(3) Uiso 1.000000 R . . .
C55 C 0.9414(8) 0.8333(7) 0.6343(5) 0.068(2) Uani 1.000000 . U . .
C56 C 0.9727(9) 0.9107(9) 0.5980(6) 0.081(3) Uani 1.000000 . U . .
H56 H 0.9215(9) 0.9710(9) 0.5778(6) 0.097(3) Uiso 1.000000 R . . .
C57 C 1.0762(10) 0.9032(12) 0.5903(7) 0.101(3) Uani 1.000000 . U . .
H57 H 1.0956(10) 0.9583(12) 0.5659(7) 0.122(4) Uiso 1.000000 R . . .
C58 C 1.1501(10) 0.8158(13) 0.6182(8) 0.110(4) Uani 1.000000 . U . .
H58 H 1.2221(10) 0.8094(13) 0.6123(8) 0.132(5) Uiso 1.000000 R . . .
C59 C 1.1230(11) 0.7384(12) 0.6539(9) 0.116(4) Uani 1.000000 . U . .
H59 H 1.1759(11) 0.6777(12) 0.6729(9) 0.139(5) Uiso 1.000000 R . . .
C60 C 1.0182(10) 0.7469(10) 0.6632(7) 0.097(3) Uani 1.000000 . U . .
H60 H 0.9989(10) 0.6930(10) 0.6897(7) 0.116(4) Uiso 1.000000 R . . .
C61 C 0.7519(9) 0.4958(9) 0.9401(5) 0.074(3) Uani 1.000000 . . . .
C62 C 0.8222(10) 0.4046(10) 0.9100(6) 0.088(3) Uani 1.000000 . . . .
H62 H 0.8390(10) 0.4111(10) 0.8644(6) 0.106(4) Uiso 1.000000 R . . .
C63 C 0.8686(11) 0.3058(10) 0.9426(7) 0.099(4) Uani 1.000000 . . . .
H63 H 0.9168(11) 0.2468(10) 0.9196(7) 0.118(4) Uiso 1.000000 R . . .
C64 C 0.8446(12) 0.2930(11) 1.0087(7) 0.100(4) Uani 1.000000 . . . .
H64 H 0.8755(12) 0.2253(11) 1.0319(7) 0.120(5) Uiso 1.000000 R . . .
C65 C 0.7753(13) 0.3801(12) 1.0406(6) 0.106(4) Uani 1.000000 . . . .
H65 H 0.7579(13) 0.3715(12) 1.0862(6) 0.128(5) Uiso 1.000000 R . . .
C66 C 0.7300(11) 0.4804(11) 1.0081(6) 0.094(3) Uani 1.000000 . . . .
H66 H 0.6838(11) 0.5391(11) 1.0317(6) 0.113(4) Uiso 1.000000 R . . .
C67 C 0.8130(15) 0.6779(18) 0.8824(10) 0.085(4) Uani 0.60(3) D U P 1
C72 C 0.880(2) 0.6350(18) 0.9272(10) 0.089(4) Uani 0.60(3) G U P 1
H72 H 0.869(2) 0.5845(18) 0.9616(10) 0.107(5) Uiso 0.60(3) R . P 1
C71 C 0.9627(16) 0.6659(17) 0.9216(9) 0.098(5) Uani 0.60(3) G U P 1
H71 H 1.0084(16) 0.6365(17) 0.9522(9) 0.118(5) Uiso 0.60(3) R . P 1
C70 C 0.9787(16) 0.7398(19) 0.8713(8) 0.103(5) Uani 0.60(3) G U P 1
H70 H 1.0354(16) 0.7609(19) 0.8675(8) 0.123(6) Uiso 0.60(3) R . P 1
C69 C 0.912(2) 0.783(2) 0.8266(8) 0.111(5) Uani 0.60(3) G U P 1
H69 H 0.923(2) 0.833(2) 0.7922(8) 0.133(6) Uiso 0.60(3) R . P 1
C68 C 0.8290(17) 0.7518(17) 0.8321(9) 0.097(5) Uani 0.60(3) G U P 1
H68 H 0.7833(17) 0.7812(17) 0.8015(9) 0.117(5) Uiso 0.60(3) R . P 1
C78 C 0.893(3) 0.638(2) 0.9178(17) 0.086(5) Uani 0.40(3) . U P 2
H78 H 0.909(3) 0.570(2) 0.9421(17) 0.103(6) Uiso 0.40(3) R . P 2
C77 C 0.960(2) 0.689(3) 0.9120(15) 0.096(5) Uani 0.40(3) G U P 2
H77 H 1.020(2) 0.657(3) 0.9322(15) 0.116(6) Uiso 0.40(3) R . P 2
C76 C 0.937(2) 0.788(3) 0.8765(13) 0.102(5) Uani 0.40(3) G U P 2
H76 H 0.982(2) 0.824(3) 0.8725(13) 0.123(7) Uiso 0.40(3) R . P 2
C75 C 0.848(3) 0.836(2) 0.8468(14) 0.107(5) Uani 0.40(3) G U P 2
H75 H 0.832(3) 0.903(2) 0.8225(14) 0.128(7) Uiso 0.40(3) R . P 2
C74 C 0.782(2) 0.784(3) 0.8527(15) 0.097(5) Uani 0.40(3) G U P 2
H74 H 0.721(2) 0.817(3) 0.8324(15) 0.117(6) Uiso 0.40(3) R . P 2
C73 C 0.804(2) 0.685(3) 0.8882(15) 0.085(5) Uani 0.40(3) DG U P 2
C79 C 0.5685(12) 0.7027(19) 0.9482(12) 0.093(5) Uani 0.58(2) D U P 1
C84 C 0.5410(14) 0.8000(18) 0.9677(11) 0.108(5) Uani 0.58(2) G U P 1
H84 H 0.5900(14) 0.8329(18) 0.9534(11) 0.130(6) Uiso 0.58(2) R . P 1
C83 C 0.4419(15) 0.8491(14) 1.0081(10) 0.117(5) Uani 0.58(2) G U P 1
H83 H 0.4231(15) 0.9156(14) 1.0215(10) 0.141(7) Uiso 0.58(2) R . P 1
C82 C 0.3702(10) 0.8010(17) 1.0290(9) 0.113(6) Uani 0.58(2) G U P 1
H82 H 0.3024(10) 0.8346(17) 1.0566(9) 0.136(7) Uiso 0.58(2) R . P 1
C81 C 0.3976(12) 0.7037(17) 1.0094(9) 0.107(6) Uani 0.58(2) G U P 1
H81 H 0.3486(12) 0.6708(17) 1.0237(9) 0.128(7) Uiso 0.58(2) R . P 1
C80 C 0.4968(14) 0.6546(15) 0.9690(11) 0.095(5) Uani 0.58(2) G U P 1
H80 H 0.5155(14) 0.5881(15) 0.9557(11) 0.114(6) Uiso 0.58(2) R . P 1
C85 C 0.5747(19) 0.722(3) 0.9440(18) 0.097(6) Uani 0.42(2) D U P 2
C90 C 0.5730(19) 0.815(3) 0.9564(18) 0.115(6) Uani 0.42(2) G U P 2
H90 H 0.6352(19) 0.829(3) 0.9403(18) 0.138(7) Uiso 0.42(2) R . P 2
C89 C 0.480(2) 0.885(2) 0.9925(16) 0.126(7) Uani 0.42(2) G U P 2
H89 H 0.479(2) 0.948(2) 1.0010(16) 0.151(8) Uiso 0.42(2) R . P 2
C88 C 0.3895(16) 0.863(2) 1.0160(13) 0.113(6) Uani 0.42(2) G U P 2
H88 H 0.3262(16) 0.911(2) 1.0407(13) 0.135(7) Uiso 0.42(2) R . P 2
C87 C 0.3912(18) 0.771(3) 1.0036(13) 0.110(6) Uani 0.42(2) G U P 2
H87 H 0.3290(18) 0.756(3) 1.0197(13) 0.132(7) Uiso 0.42(2) R . P 2
C86 C 0.484(2) 0.700(2) 0.9675(16) 0.103(5) Uani 0.42(2) G U P 2
H86 H 0.485(2) 0.637(2) 0.9590(16) 0.124(6) Uiso 0.42(2) R . P 2
C91 C 0.3968(15) 0.8951(16) 0.7990(8) 0.107(5) Uani 0.599(14) D U P 1
C96 C 0.4143(17) 0.871(2) 0.7371(8) 0.111(5) Uani 0.599(14) G U P 1
H96 H 0.4707(17) 0.882(2) 0.7048(8) 0.133(6) Uiso 0.599(14) R . P 1
C95 C 0.349(2) 0.833(2) 0.7225(7) 0.108(5) Uani 0.599(14) G U P 1
H95 H 0.361(2) 0.816(2) 0.6802(7) 0.130(6) Uiso 0.599(14) R . P 1
C94 C 0.2670(16) 0.8174(19) 0.7698(9) 0.110(5) Uani 0.599(14) G U P 1
H94 H 0.2226(16) 0.7909(19) 0.7598(9) 0.132(6) Uiso 0.599(14) R . P 1
C93 C 0.2494(14) 0.8411(16) 0.8317(8) 0.108(5) Uani 0.599(14) G U P 1
H93 H 0.1931(14) 0.8307(16) 0.8640(8) 0.130(6) Uiso 0.599(14) R . P 1
C92 C 0.3143(16) 0.8799(16) 0.8463(6) 0.105(5) Uani 0.599(14) G U P 1
H92 H 0.3023(16) 0.8961(16) 0.8886(6) 0.127(6) Uiso 0.599(14) R . P 1
C97 C 0.477(2) 0.927(2) 0.8145(12) 0.118(6) Uani 0.599(14) D U P 1
H97a H 0.467(12) 0.922(16) 0.8612(12) 0.177(9) Uiso 0.599(14) GR . P 1
H97b H 0.551(2) 0.879(10) 0.797(9) 0.177(9) Uiso 0.599(14) GR . P 1
H97c H 0.463(11) 1.000(6) 0.796(9) 0.177(9) Uiso 0.599(14) GR . P 1
C98 C 0.279(2) 0.839(3) 0.7866(14) 0.104(5) Uani 0.401(14) D U P 2
C103 C 0.294(2) 0.865(3) 0.8402(10) 0.105(5) Uani 0.401(14) G U P 2
H103 H 0.244(2) 0.865(3) 0.8801(10) 0.126(6) Uiso 0.401(14) R . P 2
C102 C 0.380(2) 0.891(2) 0.8355(11) 0.109(6) Uani 0.401(14) G U P 2
H102 H 0.390(2) 0.909(2) 0.8722(11) 0.131(7) Uiso 0.401(14) R . P 2
C101 C 0.452(2) 0.890(3) 0.7772(14) 0.111(6) Uani 0.401(14) G U P 2
H101 H 0.511(2) 0.907(3) 0.7740(14) 0.133(7) Uiso 0.401(14) R . P 2
C100 C 0.437(3) 0.863(3) 0.7236(11) 0.115(6) Uani 0.401(14) G U P 2
H100 H 0.486(3) 0.863(3) 0.6838(11) 0.138(7) Uiso 0.401(14) R . P 2
C99 C 0.351(3) 0.838(4) 0.7283(12) 0.110(5) Uani 0.401(14) G U P 2
H99 H 0.341(3) 0.820(4) 0.6917(12) 0.132(7) Uiso 0.401(14) R . P 2
C104 C 0.191(3) 0.807(3) 0.7875(18) 0.114(7) Uani 0.401(14) D U P 2
H10a H 0.174(17) 0.82(2) 0.744(4) 0.171(10) Uiso 0.401(14) GR . P 2
H10b H 0.214(9) 0.731(5) 0.800(14) 0.171(10) Uiso 0.401(14) GR . P 2
H10c H 0.125(8) 0.845(18) 0.818(10) 0.171(10) Uiso 0.401(14) GR . P 2

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Tb1 -0.00000056(16) 0.00000050(14) 0.00000045(7) -0.0000005(2) -0.00000014(6)
-0.00000072(6) 0.0000007(5) 0.00000009(11) 0.00000024(6) 0.00000098(8)

loop_
_atom_site_anharm_GC_D_label
_atom_site_anharm_GC_D_1111
_atom_site_anharm_GC_D_1112
_atom_site_anharm_GC_D_1113
_atom_site_anharm_GC_D_1122
_atom_site_anharm_GC_D_1123
_atom_site_anharm_GC_D_1133
_atom_site_anharm_GC_D_1222
_atom_site_anharm_GC_D_1223
_atom_site_anharm_GC_D_1233
_atom_site_anharm_GC_D_1333
_atom_site_anharm_GC_D_2222
_atom_site_anharm_GC_D_2223
_atom_site_anharm_GC_D_2233
_atom_site_anharm_GC_D_2333
_atom_site_anharm_GC_D_3333
Tb1 -0.000000003(11) -0.000000056(9) -0.000000012(4) 0.000000142(11)
0.000000001(3) -0.000000009(3) -0.00000042(2) -0.000000004(4) 0.000000037(2)
-0.000000033(3) 0.00000149(6) -0.000000040(11) -0.000000021(3) -0.000000014(3)
0.000000077(5)


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 2.190(5) . ?
Tb1 O2 2.141(6) . ?
Tb1 O3 2.129(6) . ?
Tb1 O4 2.181(7) . ?
K1 O1 2.811(7) . ?
K1 O4 2.646(7) . ?
K1 C13 3.143(9) . ?
K1 C14 3.285(11) . ?
K1 C91 3.27(2) . ?
K1 C96 3.24(3) . ?
K1 C95 3.29(3) . ?
K1 C98 3.24(3) . ?
K1 C103 3.27(3) . ?
K1 C102 3.31(3) . ?
K1 C100 3.27(4) . ?
K1 C99 3.24(4) . ?
Si1 O1 1.590(5) . ?
Si1 C12 1.907(9) . ?
Si1 C13 1.892(8) . ?
Si1 C19 1.882(8) . ?
Si2 O2 1.594(6) . ?
Si2 C30 1.896(8) . ?
Si2 C31 1.888(9) . ?
Si2 C37 1.898(9) . ?
Si3 O3 1.586(6) . ?
Si3 C48 1.905(10) . ?
Si3 C49 1.883(10) . ?
Si3 C55 1.885(9) . ?
Si4 O4 1.597(7) . ?
Si4 C61 1.856(12) . ?
Si4 C67 1.895(11) . ?
Si4 C73 1.885(16) . ?
Si4 C79 1.919(10) . ?
Si4 C85 1.915(14) . ?
C1 C2 1.393(11) . ?
C1 C6 1.394(11) . ?
C1 C7 1.483(11) . ?
C2 C3 1.402(10) . ?
C3 C4 1.374(12) . ?
C3 C25 1.487(11) . ?
C4 C5 1.394(11) . ?
C5 C6 1.369(11) . ?
C5 C43 1.500(11) . ?
C7 C8 1.397(12) . ?
C7 C12 1.408(11) . ?
C8 C9 1.358(12) . ?
C9 C10 1.414(14) . ?
C10 C11 1.355(13) . ?
C11 C12 1.391(11) . ?
C13 C14 1.377(14) . ?
C13 C18 1.372(13) . ?
C14 C15 1.378(16) . ?
C15 C16 1.34(2) . ?
C16 C17 1.37(2) . ?
C17 C18 1.415(15) . ?
C19 C20 1.406(12) . ?
C19 C24 1.375(12) . ?
C20 C21 1.375(13) . ?
C21 C22 1.359(15) . ?
C22 C23 1.366(17) . ?
C23 C24 1.398(16) . ?
C25 C26 1.393(11) . ?
C25 C30 1.416(12) . ?
C26 C27 1.375(12) . ?
C27 C28 1.371(14) . ?
C28 C29 1.395(13) . ?
C29 C30 1.403(11) . ?
C31 C32 1.378(14) . ?
C31 C36 1.380(13) . ?
C32 C33 1.367(15) . ?
C33 C34 1.366(17) . ?
C34 C35 1.386(18) . ?
C35 C36 1.386(15) . ?
C37 C38 1.372(15) . ?
C37 C42 1.366(14) . ?
C38 C39 1.407(16) . ?
C39 C40 1.340(18) . ?
C40 C41 1.385(18) . ?
C41 C42 1.403(15) . ?
C43 C44 1.421(12) . ?
C43 C48 1.383(12) . ?
C44 C45 1.364(13) . ?
C45 C46 1.363(14) . ?
C46 C47 1.391(14) . ?
C47 C48 1.399(12) . ?
C49 C50 1.371(14) . ?
C49 C54 1.411(14) . ?
C50 C51 1.390(14) . ?
C51 C52 1.373(16) . ?
C52 C53 1.371(16) . ?
C53 C54 1.368(15) . ?
C55 C56 1.378(14) . ?
C55 C60 1.384(15) . ?
C56 C57 1.378(15) . ?
C57 C58 1.36(2) . ?
C58 C59 1.34(2) . ?
C59 C60 1.387(17) . ?
C61 C62 1.398(16) . ?
C61 C66 1.417(16) . ?
C62 C63 1.377(17) . ?
C63 C64 1.377(18) . ?
C64 C65 1.374(19) . ?
C65 C66 1.388(18) . ?
C67 C72 1.3900 . ?
C67 C68 1.3900 . ?
C72 C71 1.3900 . ?
C71 C70 1.3900 . ?
C70 C69 1.3900 . ?
C69 C68 1.3900 . ?
C78 C77 1.3900 . ?
C78 C73 1.3900 . ?
C77 C76 1.3900 . ?
C76 C75 1.3900 . ?
C75 C74 1.3900 . ?
C74 C73 1.3900 . ?
C79 C84 1.3900 . ?
C79 C80 1.3900 . ?
C84 C83 1.3900 . ?
C83 C82 1.3900 . ?
C82 C81 1.3900 . ?
C81 C80 1.3900 . ?
C85 C90 1.3900 . ?
C85 C86 1.3900 . ?
C90 C89 1.3900 . ?
C89 C88 1.3900 . ?
C88 C87 1.3900 . ?
C87 C86 1.3900 . ?
C91 C96 1.3900 . ?
C91 C92 1.3900 . ?
C91 C97 1.53(2) . ?
C96 C95 1.3900 . ?
C95 C94 1.3900 . ?
C94 C93 1.3900 . ?
C93 C92 1.3900 . ?
C98 C103 1.3900 . ?
C98 C99 1.3900 . ?
C98 C104 1.50(3) . ?
C103 C102 1.3900 . ?
C102 C101 1.3900 . ?
C101 C100 1.3900 . ?
C100 C99 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O1 123.6(2) . . ?
O3 Tb1 O1 112.0(2) . . ?
O3 Tb1 O2 119.6(2) . . ?
O4 Tb1 O1 90.0(2) . . ?
O4 Tb1 O2 98.1(2) . . ?
O4 Tb1 O3 104.0(3) . . ?
O4 K1 O1 68.90(18) . . ?
C13 K1 O1 55.50(18) . . ?
C13 K1 O4 115.3(2) . . ?
C14 K1 O1 64.9(2) . . ?
C14 K1 O4 104.7(3) . . ?
C14 K1 C13 24.6(3) . . ?
C91 K1 O1 106.9(3) . . ?
C91 K1 O4 91.5(3) . . ?
C91 K1 C13 132.2(3) . . ?
C91 K1 C14 156.5(4) . . ?
C96 K1 O1 86.9(3) . . ?
C96 K1 O4 97.7(4) . . ?
C96 K1 C13 108.8(4) . . ?
C96 K1 C14 133.4(4) . . ?
C96 K1 C91 24.67(16) . . ?
C95 K1 O1 87.8(3) . . ?
C95 K1 O4 120.5(4) . . ?
C95 K1 C13 89.5(4) . . ?
C95 K1 C14 113.4(4) . . ?
C95 K1 C91 43.1(3) . . ?
C95 K1 C96 24.6(2) . . ?
C98 K1 O1 113.6(5) . . ?
C98 K1 O4 131.5(5) . . ?
C98 K1 C13 101.3(5) . . ?
C98 K1 C14 120.4(5) . . ?
C98 K1 C91 40.2(5) . . ?
C98 K1 C96 38.1(6) . . ?
C98 K1 C95 26.0(7) . . ?
C103 K1 O1 130.4(4) . . ?
C103 K1 O4 115.2(5) . . ?
C103 K1 C13 124.9(5) . . ?
C103 K1 C14 140.0(6) . . ?
C103 K1 C91 29.6(4) . . ?
C103 K1 C96 43.9(5) . . ?
C103 K1 C95 45.7(5) . . ?
C103 K1 C98 24.7(2) . . ?
C102 K1 O1 119.2(5) . . ?
C102 K1 O4 91.3(5) . . ?
C102 K1 C13 142.3(4) . . ?
C102 K1 C14 163.5(5) . . ?
C102 K1 C91 13.3(5) . . ?
C102 K1 C96 37.7(5) . . ?
C102 K1 C95 53.1(5) . . ?
C102 K1 C98 43.2(3) . . ?
C102 K1 C103 24.4(2) . . ?
C100 K1 O1 80.5(5) . . ?
C100 K1 O4 94.5(6) . . ?
C100 K1 C13 105.5(5) . . ?
C100 K1 C14 129.8(5) . . ?
C100 K1 C91 29.7(6) . . ?
C100 K1 C96 6.4(6) . . ?
C100 K1 C95 26.4(8) . . ?
C100 K1 C98 43.4(4) . . ?
C100 K1 C103 50.3(4) . . ?
C100 K1 C102 42.9(3) . . ?
C99 K1 O1 89.4(5) . . ?
C99 K1 O4 119.1(6) . . ?
C99 K1 C13 92.4(5) . . ?
C99 K1 C14 116.3(5) . . ?
C99 K1 C91 40.2(6) . . ?
C99 K1 C96 22.3(7) . . ?
C99 K1 C95 2.9(7) . . ?
C99 K1 C98 24.8(3) . . ?
C99 K1 C103 43.4(4) . . ?
C99 K1 C102 50.3(3) . . ?
C99 K1 C100 24.6(3) . . ?
C12 Si1 O1 115.6(3) . . ?
C13 Si1 O1 106.0(4) . . ?
C13 Si1 C12 106.7(4) . . ?
C19 Si1 O1 111.3(3) . . ?
C19 Si1 C12 107.6(4) . . ?
C19 Si1 C13 109.3(4) . . ?
C30 Si2 O2 110.2(4) . . ?
C31 Si2 O2 109.9(4) . . ?
C31 Si2 C30 112.6(4) . . ?
C37 Si2 O2 111.5(4) . . ?
C37 Si2 C30 105.6(4) . . ?
C37 Si2 C31 107.0(4) . . ?
C48 Si3 O3 111.3(3) . . ?
C49 Si3 O3 109.1(4) . . ?
C49 Si3 C48 107.1(4) . . ?
C55 Si3 O3 111.2(4) . . ?
C55 Si3 C48 108.8(4) . . ?
C55 Si3 C49 109.2(4) . . ?
C61 Si4 O4 111.8(4) . . ?
C67 Si4 O4 109.4(7) . . ?
C67 Si4 C61 106.4(8) . . ?
C73 Si4 O4 112.9(10) . . ?
C73 Si4 C61 107.5(11) . . ?
C73 Si4 C67 5.0(16) . . ?
C79 Si4 O4 111.7(9) . . ?
C79 Si4 C61 101.1(9) . . ?
C79 Si4 C67 116.1(10) . . ?
C79 Si4 C73 111.1(13) . . ?
C85 Si4 O4 112.9(13) . . ?
C85 Si4 C61 108.4(13) . . ?
C85 Si4 C67 107.7(13) . . ?
C85 Si4 C73 102.8(15) . . ?
C85 Si4 C79 9.3(17) . . ?
K1 O1 Tb1 97.2(2) . . ?
Si1 O1 Tb1 155.6(4) . . ?
Si1 O1 K1 105.4(3) . . ?
Si2 O2 Tb1 157.4(4) . . ?
Si3 O3 Tb1 164.0(4) . . ?
K1 O4 Tb1 102.4(2) . . ?
Si4 O4 Tb1 138.8(4) . . ?
Si4 O4 K1 118.7(4) . . ?
C6 C1 C2 117.8(7) . . ?
C7 C1 C2 118.7(7) . . ?
C7 C1 C6 123.3(7) . . ?
C3 C2 C1 120.3(8) . . ?
C4 C3 C2 119.7(7) . . ?
C25 C3 C2 118.1(7) . . ?
C25 C3 C4 122.1(7) . . ?
C5 C4 C3 121.1(7) . . ?
C6 C5 C4 118.2(7) . . ?
C43 C5 C4 119.6(7) . . ?
C43 C5 C6 122.0(7) . . ?
C5 C6 C1 122.9(8) . . ?
C8 C7 C1 118.6(7) . . ?
C12 C7 C1 122.4(7) . . ?
C12 C7 C8 118.9(7) . . ?
C9 C8 C7 122.9(9) . . ?
C10 C9 C8 118.3(9) . . ?
C11 C10 C9 118.9(8) . . ?
C12 C11 C10 123.9(9) . . ?
C7 C12 Si1 125.0(6) . . ?
C11 C12 Si1 118.0(6) . . ?
C11 C12 C7 117.0(8) . . ?
Si1 C13 K1 86.8(3) . . ?
C14 C13 K1 83.5(6) . . ?
C14 C13 Si1 118.5(7) . . ?
C18 C13 K1 95.7(6) . . ?
C18 C13 Si1 125.0(8) . . ?
C18 C13 C14 116.4(9) . . ?
C13 C14 K1 71.9(6) . . ?
C15 C14 K1 102.5(8) . . ?
C15 C14 C13 122.0(12) . . ?
C16 C15 C14 121.6(13) . . ?
C17 C16 C15 118.9(12) . . ?
C18 C17 C16 119.6(13) . . ?
C17 C18 C13 121.5(12) . . ?
C20 C19 Si1 119.9(6) . . ?
C24 C19 Si1 122.5(6) . . ?
C24 C19 C20 117.4(8) . . ?
C21 C20 C19 120.7(9) . . ?
C22 C21 C20 120.2(10) . . ?
C23 C22 C21 121.2(10) . . ?
C24 C23 C22 118.6(10) . . ?
C23 C24 C19 121.8(10) . . ?
C26 C25 C3 117.8(7) . . ?
C30 C25 C3 121.8(7) . . ?
C30 C25 C26 120.3(7) . . ?
C27 C26 C25 121.6(8) . . ?
C28 C27 C26 119.5(8) . . ?
C29 C28 C27 119.6(8) . . ?
C30 C29 C28 122.7(9) . . ?
C25 C30 Si2 124.6(6) . . ?
C29 C30 Si2 119.0(6) . . ?
C29 C30 C25 116.0(7) . . ?
C32 C31 Si2 125.3(7) . . ?
C36 C31 Si2 119.7(8) . . ?
C36 C31 C32 115.0(9) . . ?
C33 C32 C31 124.9(10) . . ?
C34 C33 C32 118.8(11) . . ?
C35 C34 C33 119.0(10) . . ?
C36 C35 C34 120.3(11) . . ?
C35 C36 C31 121.8(11) . . ?
C38 C37 Si2 121.8(8) . . ?
C42 C37 Si2 117.9(8) . . ?
C42 C37 C38 120.2(10) . . ?
C39 C38 C37 119.5(11) . . ?
C40 C39 C38 119.9(12) . . ?
C41 C40 C39 121.7(12) . . ?
C42 C41 C40 118.1(12) . . ?
C41 C42 C37 120.5(12) . . ?
C44 C43 C5 115.7(7) . . ?
C48 C43 C5 123.9(8) . . ?
C48 C43 C44 120.3(8) . . ?
C45 C44 C43 119.5(9) . . ?
C46 C45 C44 121.7(10) . . ?
C47 C46 C45 118.5(9) . . ?
C48 C47 C46 122.3(8) . . ?
C43 C48 Si3 124.6(7) . . ?
C47 C48 Si3 117.7(7) . . ?
C47 C48 C43 117.4(9) . . ?
C50 C49 Si3 124.1(7) . . ?
C54 C49 Si3 120.1(8) . . ?
C54 C49 C50 115.4(9) . . ?
C51 C50 C49 123.0(10) . . ?
C52 C51 C50 120.4(11) . . ?
C53 C52 C51 117.7(11) . . ?
C54 C53 C52 122.0(11) . . ?
C53 C54 C49 121.5(10) . . ?
C56 C55 Si3 120.8(8) . . ?
C60 C55 Si3 121.8(8) . . ?
C60 C55 C56 117.3(10) . . ?
C57 C56 C55 122.0(12) . . ?
C58 C57 C56 119.0(13) . . ?
C59 C58 C57 121.0(12) . . ?
C60 C59 C58 120.2(14) . . ?
C59 C60 C55 120.5(13) . . ?
C62 C61 Si4 121.4(8) . . ?
C66 C61 Si4 123.1(9) . . ?
C66 C61 C62 115.2(11) . . ?
C63 C62 C61 123.8(12) . . ?
C64 C63 C62 119.7(12) . . ?
C65 C64 C63 118.8(12) . . ?
C66 C65 C64 121.9(13) . . ?
C65 C66 C61 120.7(12) . . ?
C72 C67 Si4 116.7 . . ?
C68 C67 Si4 123.2 . . ?
C68 C67 C72 120.0 . . ?
C71 C72 C67 120.00000000(3) . . ?
C70 C71 C72 120.0 . . ?
C69 C70 C71 120.0 . . ?
C68 C69 C70 120.00000000(2) . . ?
C69 C68 C67 120.0 . . ?
C73 C78 C77 120.0 . . ?
C76 C77 C78 120.00000(16) . . ?
C75 C76 C77 120.00000000(4) . . ?
C74 C75 C76 120.0 . . ?
C73 C74 C75 120.0 . . ?
C78 C73 Si4 125.4(17) . . ?
C74 C73 Si4 114.6(17) . . ?
C74 C73 C78 120.0 . . ?
C84 C79 Si4 122.7 . . ?
C80 C79 Si4 117.3 . . ?
C80 C79 C84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C82 C83 C84 120.0 . . ?
C81 C82 C83 120.0 . . ?
C80 C81 C82 120.0 . . ?
C81 C80 C79 120.0 . . ?
C80 H80 K1 105.0(3) . . ?
C90 C85 Si4 118.0 . . ?
C86 C85 Si4 122.0 . . ?
C86 C85 C90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C88 C89 C90 120.0 . . ?
C87 C88 C89 120.0 . . ?
C86 C87 C88 120.0 . . ?
C87 C86 C85 120.00000(15) . . ?
C96 C91 K1 76.5 . . ?
C92 C91 K1 81.1 . . ?
C92 C91 C96 120.0 . . ?
C97 C91 K1 107.5(14) . . ?
C97 C91 C96 118.1(15) . . ?
C97 C91 C92 121.6(15) . . ?
C91 C96 K1 78.9(8) . . ?
C95 C96 K1 79.8(7) . . ?
C95 C96 C91 120.000000000(17) . . ?
C96 C95 K1 75.6(7) . . ?
C94 C95 K1 81.2(7) . . ?
C94 C95 C96 120.0 . . ?
C93 C94 C95 120.0 . . ?
C92 C93 C94 120.0 . . ?
C93 C92 C91 120.00000000(2) . . ?
C103 C98 K1 79.0 . . ?
C99 C98 K1 77.6 . . ?
C99 C98 C103 120.0 . . ?
C104 C98 K1 112(2) . . ?
C104 C98 C103 124(2) . . ?
C104 C98 C99 116(2) . . ?
C98 C103 K1 76.3(13) . . ?
C102 C103 K1 79.2(10) . . ?
C102 C103 C98 120.00000000(3) . . ?
C103 C102 K1 76.4(10) . . ?
C101 C102 K1 77.9(12) . . ?
C101 C102 C103 120.0 . . ?
C100 C101 C102 120.00000000(3) . . ?
C101 C100 K1 79.2(12) . . ?
C99 C100 K1 76.3(10) . . ?
C99 C100 C101 120.0 . . ?
C98 C99 K1 77.6(11) . . ?
C100 C99 K1 79.1(10) . . ?
C100 C99 C98 120.0 . . ?

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 O1 Si1 C12 14.4(10) . . . . ?
Tb1 O1 Si1 C13 132.4(9) . . . . ?
Tb1 O1 Si1 C19 -108.8(9) . . . . ?
Tb1 O2 Si2 C30 62.1(10) . . . . ?
Tb1 O2 Si2 C31 -62.5(10) . . . . ?
Tb1 O2 Si2 C37 179.0(9) . . . . ?
Tb1 O3 Si3 C48 41.3(15) . . . . ?
Tb1 O3 Si3 C49 159.3(14) . . . . ?
Tb1 O3 Si3 C55 -80.2(14) . . . . ?
Tb1 O4 Si4 C61 -87.3(7) . . . . ?
Tb1 O4 Si4 C67 30.4(10) . . . . ?
Tb1 O4 Si4 C73 34.2(13) . . . . ?
Tb1 O4 Si4 C79 160.3(10) . . . . ?
Tb1 O4 Si4 C85 150.3(13) . . . . ?
K1 O1 Si1 C12 -142.8(3) . . . . ?
K1 O1 Si1 C13 -24.8(4) . . . . ?
K1 O1 Si1 C19 94.0(3) . . . . ?
K1 O4 Si4 C61 87.3(5) . . . . ?
K1 O4 Si4 C67 -155.0(8) . . . . ?
K1 O4 Si4 C73 -151.3(12) . . . . ?
K1 O4 Si4 C79 -25.1(9) . . . . ?
K1 O4 Si4 C85 -35.1(13) . . . . ?
K1 C13 C14 C15 93.8(7) . . . . ?
K1 C13 C18 C17 -86.7(8) . . . . ?
K1 C14 C13 Si1 82.8(3) . . . . ?
K1 C14 C13 C18 -93.2(6) . . . . ?
K1 C14 C15 C16 78.1(9) . . . . ?
K1 C91 C96 C95 71.2(12) . . . . ?
K1 C91 C92 C93 -68.7(11) . . . . ?
K1 C96 C91 C92 -71.2(14) . . . . ?
K1 C96 C91 C97 102.9(14) . . . . ?
K1 C96 C95 C94 70.7(12) . . . . ?
K1 C95 C96 C91 -70.7(14) . . . . ?
K1 C95 C94 C93 67.7(15) . . . . ?
K1 C98 C103 C102 68.7(18) . . . . ?
K1 C98 C99 C100 -69.4(17) . . . . ?
K1 C103 C98 C99 -69(2) . . . . ?
K1 C103 C98 C104 109(2) . . . . ?
K1 C103 C102 C101 67.1(19) . . . . ?
K1 C102 C103 C98 -67(2) . . . . ?
K1 C102 C101 C100 66(2) . . . . ?
K1 C100 C101 C102 -67(2) . . . . ?
K1 C100 C99 C98 69(2) . . . . ?
K1 C99 C98 C103 69(2) . . . . ?
K1 C99 C98 C104 -109(2) . . . . ?
K1 C99 C100 C101 -69(2) . . . . ?
Si1 C12 C7 C1 -3.8(8) . . . . ?
Si1 C12 C7 C8 178.7(7) . . . . ?
Si1 C12 C11 C10 -179.0(7) . . . . ?
Si1 C13 C14 C15 176.6(9) . . . . ?
Si1 C13 C18 C17 -176.9(9) . . . . ?
Si1 C19 C20 C21 -174.5(8) . . . . ?
Si1 C19 C24 C23 173.3(8) . . . . ?
Si2 C30 C25 C3 -14.7(8) . . . . ?
Si2 C30 C25 C26 168.5(6) . . . . ?
Si2 C30 C29 C28 -171.3(7) . . . . ?
Si2 C31 C32 C33 -178.0(9) . . . . ?
Si2 C31 C36 C35 178.3(8) . . . . ?
Si2 C37 C38 C39 178.2(9) . . . . ?
Si2 C37 C42 C41 179.0(8) . . . . ?
Si3 C48 C43 C5 -15.7(8) . . . . ?
Si3 C48 C43 C44 169.0(7) . . . . ?
Si3 C48 C47 C46 -170.5(7) . . . . ?
Si3 C49 C50 C51 175.2(8) . . . . ?
Si3 C49 C54 C53 -172.6(9) . . . . ?
Si3 C55 C56 C57 -175.6(9) . . . . ?
Si3 C55 C60 C59 173.8(11) . . . . ?
Si4 C61 C62 C63 173.3(10) . . . . ?
Si4 C61 C66 C65 -174.4(11) . . . . ?
Si4 C67 C72 C71 178.8(6) . . . . ?
Si4 C67 C68 C69 -178.7(6) . . . . ?
Si4 C73 C78 C77 -178.0(9) . . . . ?
Si4 C73 C74 C75 178.2(9) . . . . ?
Si4 C79 C84 C83 -179.2(5) . . . . ?
Si4 C79 C80 C81 179.3(5) . . . . ?
Si4 C85 C90 C89 179.4(8) . . . . ?
Si4 C85 C86 C87 -179.4(8) . . . . ?
C1 C2 C3 C4 -2.2(9) . . . . ?
C1 C2 C3 C25 -178.2(7) . . . . ?
C1 C6 C5 C4 0.7(10) . . . . ?
C1 C6 C5 C43 176.6(8) . . . . ?
C1 C7 C8 C9 -177.3(8) . . . . ?
C1 C7 C12 C11 177.6(8) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C2 C3 C25 C26 131.2(8) . . . . ?
C2 C3 C25 C30 -45.7(9) . . . . ?
C3 C4 C5 C6 0.1(10) . . . . ?
C3 C4 C5 C43 -175.9(8) . . . . ?
C3 C25 C26 C27 -172.5(7) . . . . ?
C3 C25 C30 C29 172.6(8) . . . . ?
C4 C5 C43 C44 128.8(8) . . . . ?
C4 C5 C43 C48 -46.7(9) . . . . ?
C5 C43 C44 C45 -175.0(8) . . . . ?
C5 C43 C48 C47 170.7(8) . . . . ?
C7 C8 C9 C10 -0.6(10) . . . . ?
C7 C12 C11 C10 -0.2(9) . . . . ?
C8 C9 C10 C11 0.4(11) . . . . ?
C9 C10 C11 C12 -0.0(11) . . . . ?
C13 C14 C15 C16 1.8(14) . . . . ?
C13 C18 C17 C16 -0.4(13) . . . . ?
C14 C15 C16 C17 -3.4(15) . . . . ?
C15 C16 C17 C18 2.7(15) . . . . ?
C19 C20 C21 C22 0.6(11) . . . . ?
C19 C24 C23 C22 1.6(11) . . . . ?
C20 C21 C22 C23 0.1(13) . . . . ?
C21 C22 C23 C24 -1.1(13) . . . . ?
C25 C26 C27 C28 -1.9(10) . . . . ?
C25 C30 C29 C28 1.9(10) . . . . ?
C26 C27 C28 C29 -0.5(11) . . . . ?
C27 C28 C29 C30 0.5(12) . . . . ?
C31 C32 C33 C34 -3.5(13) . . . . ?
C31 C36 C35 C34 3.0(13) . . . . ?
C32 C33 C34 C35 2.9(14) . . . . ?
C33 C34 C35 C36 -2.7(15) . . . . ?
C37 C38 C39 C40 2.4(13) . . . . ?
C37 C42 C41 C40 3.1(12) . . . . ?
C38 C39 C40 C41 -1.4(15) . . . . ?
C39 C40 C41 C42 -1.3(15) . . . . ?
C43 C44 C45 C46 4.6(11) . . . . ?
C43 C48 C47 C46 3.5(10) . . . . ?
C44 C45 C46 C47 -5.7(11) . . . . ?
C45 C46 C47 C48 1.6(12) . . . . ?
C49 C50 C51 C52 -4.6(13) . . . . ?
C49 C54 C53 C52 -1.3(14) . . . . ?
C50 C51 C52 C53 3.0(13) . . . . ?
C51 C52 C53 C54 -0.1(14) . . . . ?
C55 C56 C57 C58 1.5(13) . . . . ?
C55 C60 C59 C58 2.1(16) . . . . ?
C56 C57 C58 C59 -1.4(15) . . . . ?
C57 C58 C59 C60 -0.3(17) . . . . ?
C61 C62 C63 C64 1.0(14) . . . . ?
C61 C66 C65 C64 1.6(15) . . . . ?
C62 C63 C64 C65 -0.6(16) . . . . ?
C63 C64 C65 C66 -0.7(16) . . . . ?
C67 C72 C71 C70 -0(2) . . . . ?
C67 C68 C69 C70 -0.0(17) . . . . ?
C72 C71 C70 C69 -0.0(17) . . . . ?
C71 C70 C69 C68 0.0(16) . . . . ?
C78 C77 C76 C75 -0(3) . . . . ?
C78 C73 C74 C75 0(2) . . . . ?
C77 C76 C75 C74 0(2) . . . . ?
C76 C75 C74 C73 -0(3) . . . . ?
C79 C84 C83 C82 0.0(17) . . . . ?
C79 C80 C81 C82 -0.0(16) . . . . ?
C84 C83 C82 C81 -0.0(16) . . . . ?
C83 C82 C81 C80 0.0(18) . . . . ?
C85 C90 C89 C88 0(3) . . . . ?
C85 C86 C87 C88 -0(2) . . . . ?
C90 C89 C88 C87 -0(2) . . . . ?
C89 C88 C87 C86 0(3) . . . . ?
C91 C96 C95 C94 0.0(18) . . . . ?
C91 C92 C93 C94 -0(2) . . . . ?
C96 C95 C94 C93 -0(2) . . . . ?
C95 C94 C93 C92 0.0(16) . . . . ?
C98 C103 C102 C101 0(3) . . . . ?
C98 C99 C100 C101 -0(3) . . . . ?
C103 C102 C101 C100 -0(3) . . . . ?
C102 C101 C100 C99 0(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 46 electrons were 
found in a volume of 342Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C7H8] per Asymmetric Unit 
which account for 50 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 -0.589 0.000 0.000 341.8 45.9 '1 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_date_sample_data_collection 2023-09-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.751
_oxdiff_exptl_absorpt_empirical_full_min 0.662
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Si4 C67 1 1
Si4 C73 1 1
Si4 C79 1 1
Si4 C85 1 1
C97 C91 1 2
C98 C104 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.9036 0.0142 0.0188
2 0.0200 1.5138 0.0114 0.0114

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C55 C56 0.0200
C55 C60 0.0200
C56 C57 0.0200
C57 C58 0.0200
C58 C59 0.0200
C59 C60 0.0200
C67 C72 0.0200
C67 C68 0.0200
C67 C78 0.0200
C67 C74 0.0200
C67 C73 0.0200
C72 C71 0.0200
C72 C78 0.0200
C72 C77 0.0200
C72 C73 0.0200
C71 C70 0.0200
C71 C78 0.0200
C71 C77 0.0200
C71 C76 0.0200
C70 C69 0.0200
C70 C77 0.0200
C70 C76 0.0200
C70 C75 0.0200
C69 C68 0.0200
C69 C76 0.0200
C69 C75 0.0200
C69 C74 0.0200
C68 C75 0.0200
C68 C74 0.0200
C68 C73 0.0200
C78 C77 0.0200
C78 C73 0.0200
C77 C76 0.0200
C76 C75 0.0200
C75 C74 0.0200
C74 C73 0.0200
C79 C84 0.0200
C79 C80 0.0200
C79 C85 0.0200
C79 C90 0.0200
C79 C86 0.0200
C84 C83 0.0200
C84 C85 0.0200
C84 C90 0.0200
C84 C89 0.0200
C84 C88 0.0200
C84 C86 0.0200
C83 C82 0.0200
C83 C90 0.0200
C83 C89 0.0200
C83 C88 0.0200
C83 C87 0.0200
C82 C81 0.0200
C82 C88 0.0200
C82 C87 0.0200
C82 C86 0.0200
C81 C80 0.0200
C81 C87 0.0200
C81 C86 0.0200
C80 C85 0.0200
C80 C87 0.0200
C80 C86 0.0200
C85 C90 0.0200
C85 C86 0.0200
C90 C89 0.0200
C89 C88 0.0200
C88 C87 0.0200
C87 C86 0.0200
C91 C96 0.0200
C91 C92 0.0200
C91 C97 0.0200
C91 C103 0.0200
C91 C102 0.0200
C91 C101 0.0200
C91 C100 0.0200
C96 C95 0.0200
C96 C101 0.0200
C96 C100 0.0200
C96 C99 0.0200
C95 C94 0.0200
C95 C98 0.0200
C95 C100 0.0200
C95 C99 0.0200
C94 C93 0.0200
C94 C98 0.0200
C94 C103 0.0200
C94 C99 0.0200
C94 C104 0.0200
C93 C92 0.0200
C93 C98 0.0200
C93 C103 0.0200
C93 C104 0.0200
C92 C98 0.0200
C92 C103 0.0200
C92 C102 0.0200
C97 C102 0.0200
C97 C101 0.0200
C98 C103 0.0200
C98 C99 0.0200
C98 C104 0.0200
C103 C102 0.0200
C102 C101 0.0200
C101 C100 0.0200
C100 C99 0.0200

