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

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

data_ah348
_database_code_depnum_ccdc_archive 'CCDC 2239278'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H69 Cl3 O6 Si3'
_chemical_formula_sum            'C48 H69 Cl3 O6 Si3'
_chemical_formula_weight         932.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H69 O6 Si3 Cl3'
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'
Cl Cl 0.3639 0.7018 '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                   13.7393(4)
_cell_length_b                   13.7546(5)
_cell_length_c                   14.7849(6)
_cell_angle_alpha                112.760(4)
_cell_angle_beta                 91.008(3)
_cell_angle_gamma                93.713(3)
_cell_volume                     2568.28(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11627
_cell_measurement_temperature    140.00(11)
_cell_measurement_theta_max      72.4870
_cell_measurement_theta_min      3.1680
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0716
1 2 0 0.0697
1 -1 -2 0.0311
1 -1 1 0.0359
9 -1 -1 0.0558
0 -7 9 0.0508
4 -4 8 0.0377
-5 5 4 0.0377
-5 6 2 0.0370
-6 6 -5 0.0278
-5 2 -8 0.0325
-4 -7 5 0.0682
7 -6 3 0.0355
2 -7 8 0.0421
1 -1 9 0.0325
0 -1 -8 0.0309

_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.064
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
1.0000 1.0000 -0.0000 -0.1571 0.0383 -0.0588
1.0000 2.0000 -0.0000 -0.2510 -0.0163 -0.1140
1.0000 -1.0000 -2.0000 0.1815 0.2319 -0.0944
1.0000 -1.0000 1.0000 -0.0449 0.1054 0.1245
8.8330 -0.9277 -1.1869 -0.3822 0.9216 -0.0677
-0.0363 -6.8104 8.5510 -0.0036 0.0082 1.0000
4.0966 -4.0175 8.4078 -0.5165 0.2458 0.8203
-5.0763 4.7400 4.0518 -0.4295 -0.9015 0.0526
-4.9369 6.4338 1.7045 -0.4202 -0.8822 -0.2126
-6.1108 6.1695 -5.2426 0.2031 -0.6839 -0.7007
-4.7395 2.4504 -7.9882 0.6726 -0.2376 -0.7008
-3.9465 -7.4347 5.4448 0.5367 -0.1901 0.8220
6.6007 -6.3544 3.2302 -0.0649 0.8244 0.5623
1.6943 -7.3158 7.9063 -0.0170 0.2239 0.9745
0.7124 -0.9185 9.1213 -0.6471 -0.2681 0.7137
-0.1084 -1.3349 -8.1747 0.7490 0.4075 -0.5224

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23460
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.784
_diffrn_reflns_theta_min         3.227
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(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 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -84.00   1.00    7.50    --  -43.13-139.00 -86.00   31
  2  ω    -52.00 -25.00   1.00    7.50    --  -43.13 131.00 159.00   27
  3  ω    -80.00 -55.00   1.00    7.50    --  -43.13 139.00 -25.00   25
  4  ω     46.00  73.00   1.00    7.50    --   43.13-131.00  88.00   27
  5  ω     58.00  97.00   1.00    7.50    --   43.13-139.00 -86.00   39
  6  ω     71.00  97.00   1.00   30.00    --  103.80-131.00  88.00   26
  7  ω    108.00 133.00   1.00   30.00    --  103.80 139.00 -25.00   25
  8  ω     36.00 121.00   1.00   30.00    --  103.80-139.00 -86.00   85
  9  ω    111.00 136.00   1.00   30.00    --  103.80 131.00 159.00   25
 10  ω   -115.00 -15.00   1.00    7.50    --  -43.13 -57.00-180.00  100
 11  ω   -116.00 -19.00   1.00    7.50    --  -43.13 -37.00 -90.00   97
 12  ω    -21.00  74.00   1.00    7.50    --   43.13 -77.00  60.00   95
 13  ω    104.00 150.00   1.00   30.00    --  103.80 111.00  30.00   46
 14  ω     50.00 107.00   1.00   30.00    --  103.80-111.00  90.00   57
 15  ω     44.00  70.00   1.00   30.00    --  103.80-111.00   0.00   26
 16  ω    121.00 176.00   1.00   30.00    --  103.80 111.00-120.00   55
 17  ω     45.00 108.00   1.00   30.00    --  103.80-111.00-180.00   63
 18  ω     89.00 117.00   1.00   30.00    --  103.80 178.00 -90.00   28
 19  ω     77.00 177.00   1.00   30.00    --  103.80  30.00-180.00  100
 20  ω    105.00 136.00   1.00   30.00    --  103.80 -77.00-120.00   31
 21  ω     35.00 104.00   1.00   30.00    --  103.80-111.00 -30.00   69
 22  ω     83.00 108.00   1.00   30.00    --  103.80-111.00   0.00   25
 23  ω     31.00  81.00   1.00   30.00    --  103.80 -77.00-120.00   50
 24  ω     29.00 128.00   1.00   30.00    --  103.80 -30.00 -60.00   99
 25  ω     99.00 147.00   1.00   30.00    --  103.80  45.00-150.00   48
 26  ω    104.00 135.00   1.00   30.00    --  103.80  77.00 -60.00   31
 27  ω     85.00 176.00   1.00   30.00    --  103.80  61.00  90.00   91
;
_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      -0.0632689000
_diffrn_orient_matrix_UB_12      -0.0938719000
_diffrn_orient_matrix_UB_13      -0.0754589000
_diffrn_orient_matrix_UB_21      0.0929334000
_diffrn_orient_matrix_UB_22      -0.0546329000
_diffrn_orient_matrix_UB_23      -0.0421552000
_diffrn_orient_matrix_UB_31      -0.0036562000
_diffrn_orient_matrix_UB_32      -0.0551880000
_diffrn_orient_matrix_UB_33      0.0729709000
_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                8126
_reflns_number_total             9934
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         9934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.026
_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)+(0.0496P)²+0.6680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0979
_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), C22(H22),
 C23(H23), C24(H24), C25(H25), C36(H36), C37(H37), C38(H38), C39(H39)
2.b 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)
;
_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
Cl1 Cl 0.33478(4) 0.86764(4) 0.86794(3) 0.03570(11) Uani 1 1 d . . . . .
Cl2 Cl 0.32665(4) 0.68192(5) 0.24390(3) 0.04168(13) Uani 1 1 d . . . . .
Cl3 Cl 0.21966(4) 0.47957(4) 0.97859(4) 0.04142(12) Uani 1 1 d . . . . .
Si1 Si 0.27605(4) 0.97630(4) 0.82222(3) 0.02619(11) Uani 1 1 d . . . . .
Si2 Si 0.29293(3) 0.71850(4) 0.38966(3) 0.02326(10) Uani 1 1 d . . . . .
Si3 Si 0.21590(4) 0.54712(4) 0.87446(3) 0.02571(11) Uani 1 1 d . . . . .
O1 O 0.27775(10) 1.08857(10) 0.91359(9) 0.0328(3) Uani 1 1 d . . . . .
O2 O 0.33788(10) 0.99034(10) 0.73612(9) 0.0308(3) Uani 1 1 d . . . . .
O3 O 0.27246(10) 0.84109(10) 0.43850(10) 0.0315(3) Uani 1 1 d . . . . .
O4 O 0.19690(9) 0.64711(10) 0.39107(9) 0.0268(3) Uani 1 1 d . . . . .
O5 O 0.32046(9) 0.60745(10) 0.87741(9) 0.0290(3) Uani 1 1 d . . . . .
O6 O 0.13110(10) 0.62715(10) 0.90129(9) 0.0298(3) Uani 1 1 d . . . . .
C1 C 0.17913(12) 0.73572(13) 0.67777(11) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.25912(13) 0.74406(13) 0.62395(11) 0.0219(3) Uani 1 1 d . . . . .
H2 H 0.272326 0.806690 0.612150 0.026 Uiso 1 1 calc R U . . .
C3 C 0.31984(12) 0.66197(13) 0.58730(11) 0.0215(3) Uani 1 1 d . . . . .
C4 C 0.29871(12) 0.56943(13) 0.60379(12) 0.0224(3) Uani 1 1 d . . . . .
H4 H 0.340034 0.513050 0.579045 0.027 Uiso 1 1 calc R U . . .
C5 C 0.21768(12) 0.55861(13) 0.65614(11) 0.0218(3) Uani 1 1 d . . . . .
C6 C 0.15877(12) 0.64251(13) 0.69355(12) 0.0218(3) Uani 1 1 d . . . . .
H6 H 0.104199 0.636545 0.730160 0.026 Uiso 1 1 calc R U . . .
C7 C 0.11333(13) 0.82333(13) 0.71454(12) 0.0224(3) Uani 1 1 d . . . . .
C8 C 0.01395(14) 0.79936(15) 0.68763(13) 0.0286(4) Uani 1 1 d . . . . .
H8 H -0.009237 0.728402 0.648945 0.034 Uiso 1 1 calc R U . . .
C9 C -0.05128(14) 0.87718(16) 0.71635(14) 0.0328(4) Uani 1 1 d . . . . .
H9 H -0.118696 0.859528 0.697771 0.039 Uiso 1 1 calc R U . . .
C10 C -0.01803(15) 0.98052(16) 0.77207(14) 0.0347(4) Uani 1 1 d . . . . .
H10 H -0.062410 1.034351 0.791455 0.042 Uiso 1 1 calc R U . . .
C11 C 0.07993(15) 1.00551(14) 0.79960(13) 0.0315(4) Uani 1 1 d . . . . .
H11 H 0.101969 1.076938 0.837914 0.038 Uiso 1 1 calc R U . . .
C12 C 0.14793(13) 0.92824(13) 0.77252(12) 0.0245(3) Uani 1 1 d . . . . .
C13 C 0.26825(18) 1.12928(16) 1.01875(14) 0.0406(5) Uani 1 1 d . . . . .
C14 C 0.3653(2) 1.1247(2) 1.06635(19) 0.0586(7) Uani 1 1 d . . . . .
H14A H 0.380034 1.050808 1.046962 0.088 Uiso 1 1 calc R U . . .
H14B H 0.362010 1.157724 1.137918 0.088 Uiso 1 1 calc R U . . .
H14C H 0.416760 1.162762 1.045003 0.088 Uiso 1 1 calc R U . . .
C15 C 0.1869(2) 1.06476(19) 1.04428(17) 0.0519(6) Uani 1 1 d . . . . .
H15A H 0.125722 1.066732 1.010229 0.078 Uiso 1 1 calc R U . . .
H15B H 0.179045 1.094703 1.115350 0.078 Uiso 1 1 calc R U . . .
H15C H 0.203799 0.991363 1.023685 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2426(2) 1.24226(18) 1.04584(18) 0.0538(6) Uani 1 1 d . . . . .
H16A H 0.294265 1.281356 1.025942 0.081 Uiso 1 1 calc R U . . .
H16B H 0.236223 1.275970 1.116996 0.081 Uiso 1 1 calc R U . . .
H16C H 0.180616 1.242563 1.012110 0.081 Uiso 1 1 calc R U . . .
C17 C 0.42895(15) 1.05074(17) 0.73601(15) 0.0370(4) Uani 1 1 d . . . . .
C18 C 0.4075(2) 1.16633(18) 0.76933(19) 0.0541(6) Uani 1 1 d . . . . .
H18A H 0.359411 1.173963 0.723272 0.081 Uiso 1 1 calc R U . . .
H18B H 0.467899 1.209223 0.771110 0.081 Uiso 1 1 calc R U . . .
H18C H 0.381517 1.190223 0.835051 0.081 Uiso 1 1 calc R U . . .
C19 C 0.45860(18) 1.0083(2) 0.63054(17) 0.0490(6) Uani 1 1 d . . . . .
H19A H 0.471729 0.933775 0.610288 0.073 Uiso 1 1 calc R U . . .
H19B H 0.517624 1.049056 0.624743 0.073 Uiso 1 1 calc R U . . .
H19C H 0.405669 1.014442 0.588235 0.073 Uiso 1 1 calc R U . . .
C20 C 0.5054(2) 1.0370(3) 0.8036(2) 0.0625(7) Uani 1 1 d . . . . .
H20A H 0.481352 1.059126 0.870010 0.094 Uiso 1 1 calc R U . . .
H20B H 0.565267 1.080345 0.804682 0.094 Uiso 1 1 calc R U . . .
H20C H 0.519428 0.962432 0.779902 0.094 Uiso 1 1 calc R U . . .
C21 C 0.40889(13) 0.67576(13) 0.53583(12) 0.0232(3) Uani 1 1 d . . . . .
C22 C 0.49913(14) 0.66636(16) 0.57504(14) 0.0314(4) Uani 1 1 d . . . . .
H22 H 0.501146 0.645377 0.629128 0.038 Uiso 1 1 calc R U . . .
C23 C 0.58608(14) 0.68690(17) 0.53701(15) 0.0339(4) Uani 1 1 d . . . . .
H23 H 0.646745 0.681560 0.565918 0.041 Uiso 1 1 calc R U . . .
C24 C 0.58406(14) 0.71510(16) 0.45707(15) 0.0329(4) Uani 1 1 d . . . . .
H24 H 0.643229 0.729777 0.430836 0.040 Uiso 1 1 calc R U . . .
C25 C 0.49520(14) 0.72180(15) 0.41550(14) 0.0293(4) Uani 1 1 d . . . . .
H25 H 0.494399 0.739791 0.359610 0.035 Uiso 1 1 calc R U . . .
C26 C 0.40620(13) 0.70295(13) 0.45300(12) 0.0235(3) Uani 1 1 d . . . . .
C27 C 0.19609(15) 0.90393(16) 0.42655(15) 0.0340(4) Uani 1 1 d . . . . .
C28 C 0.12161(19) 0.8392(2) 0.3455(2) 0.0534(6) Uani 1 1 d . . . . .
H28A H 0.154326 0.808479 0.283481 0.080 Uiso 1 1 calc R U . . .
H28B H 0.072387 0.884817 0.338897 0.080 Uiso 1 1 calc R U . . .
H28C H 0.089888 0.782406 0.361582 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1499(2) 0.9494(3) 0.5241(2) 0.0732(10) Uani 1 1 d . . . . .
H29A H 0.114222 0.892436 0.537081 0.110 Uiso 1 1 calc R U . . .
H29B H 0.104598 1.001067 0.522896 0.110 Uiso 1 1 calc R U . . .
H29C H 0.200838 0.984252 0.575969 0.110 Uiso 1 1 calc R U . . .
C30 C 0.2477(2) 0.9900(2) 0.4010(3) 0.0651(8) Uani 1 1 d . . . . .
H30A H 0.296830 1.030604 0.453078 0.098 Uiso 1 1 calc R U . . .
H30B H 0.200000 1.037236 0.394635 0.098 Uiso 1 1 calc R U . . .
H30C H 0.279692 0.957922 0.338724 0.098 Uiso 1 1 calc R U . . .
C31 C 0.15637(15) 0.53901(14) 0.34473(13) 0.0313(4) Uani 1 1 d . . . . .
C32 C 0.08369(16) 0.52627(17) 0.41653(16) 0.0390(5) Uani 1 1 d . . . . .
H32A H 0.118266 0.537332 0.478682 0.058 Uiso 1 1 calc R U . . .
H32B H 0.050901 0.454856 0.388905 0.058 Uiso 1 1 calc R U . . .
H32C H 0.035078 0.578409 0.428251 0.058 Uiso 1 1 calc R U . . .
C33 C 0.23724(18) 0.46433(16) 0.32931(16) 0.0434(5) Uani 1 1 d . . . . .
H33A H 0.282832 0.474405 0.282877 0.065 Uiso 1 1 calc R U . . .
H33B H 0.208719 0.391073 0.302936 0.065 Uiso 1 1 calc R U . . .
H33C H 0.272225 0.479439 0.392189 0.065 Uiso 1 1 calc R U . . .
C34 C 0.10446(19) 0.5241(2) 0.24794(16) 0.0482(5) Uani 1 1 d . . . . .
H34A H 0.055528 0.575985 0.259977 0.072 Uiso 1 1 calc R U . . .
H34B H 0.072254 0.452548 0.218260 0.072 Uiso 1 1 calc R U . . .
H34C H 0.152191 0.534303 0.203281 0.072 Uiso 1 1 calc R U . . .
C35 C 0.19041(12) 0.45441(13) 0.66331(13) 0.0235(3) Uani 1 1 d . . . . .
C36 C 0.16918(13) 0.36809(14) 0.57467(14) 0.0289(4) Uani 1 1 d . . . . .
H36 H 0.174174 0.377824 0.514664 0.035 Uiso 1 1 calc R U . . .
C37 C 0.14093(15) 0.26837(14) 0.57233(15) 0.0351(4) Uani 1 1 d . . . . .
H37 H 0.126107 0.210763 0.511325 0.042 Uiso 1 1 calc R U . . .
C38 C 0.13451(16) 0.25343(15) 0.65918(17) 0.0377(4) Uani 1 1 d . . . . .
H38 H 0.116022 0.185242 0.658157 0.045 Uiso 1 1 calc R U . . .
C39 C 0.15500(15) 0.33777(15) 0.74744(15) 0.0342(4) Uani 1 1 d . . . . .
H39 H 0.150106 0.326555 0.806741 0.041 Uiso 1 1 calc R U . . .
C40 C 0.18296(13) 0.43995(14) 0.75226(13) 0.0269(4) Uani 1 1 d . . . . .
C41 C 0.42035(15) 0.57890(17) 0.87707(14) 0.0342(4) Uani 1 1 d . . . . .
C42 C 0.46128(18) 0.6298(2) 0.98187(16) 0.0509(6) Uani 1 1 d . . . . .
H42A H 0.454778 0.706173 1.006926 0.076 Uiso 1 1 calc R U . . .
H42B H 0.530406 0.616804 0.984028 0.076 Uiso 1 1 calc R U . . .
H42C H 0.425188 0.599491 1.022591 0.076 Uiso 1 1 calc R U . . .
C43 C 0.47359(17) 0.6225(2) 0.81072(18) 0.0478(5) Uani 1 1 d . . . . .
H43A H 0.445673 0.587141 0.743469 0.072 Uiso 1 1 calc R U . . .
H43B H 0.542921 0.609998 0.811960 0.072 Uiso 1 1 calc R U . . .
H43C H 0.466712 0.698665 0.833662 0.072 Uiso 1 1 calc R U . . .
C44 C 0.42480(19) 0.4588(2) 0.8357(2) 0.0526(6) Uani 1 1 d . . . . .
H44A H 0.389374 0.429566 0.877639 0.079 Uiso 1 1 calc R U . . .
H44B H 0.493085 0.441733 0.833935 0.079 Uiso 1 1 calc R U . . .
H44C H 0.394783 0.428051 0.769070 0.079 Uiso 1 1 calc R U . . .
C45 C 0.10798(15) 0.71612(15) 0.98868(13) 0.0312(4) Uani 1 1 d . . . . .
C46 C 0.19956(16) 0.77013(17) 1.05074(14) 0.0379(4) Uani 1 1 d . . . . .
H46A H 0.229407 0.720936 1.074292 0.057 Uiso 1 1 calc R U . . .
H46B H 0.182842 0.832481 1.106989 0.057 Uiso 1 1 calc R U . . .
H46C H 0.245778 0.791948 1.011138 0.057 Uiso 1 1 calc R U . . .
C47 C 0.05987(16) 0.79021(16) 0.95031(15) 0.0373(4) Uani 1 1 d . . . . .
H47A H 0.106310 0.814020 0.912189 0.056 Uiso 1 1 calc R U . . .
H47B H 0.040074 0.851557 1.005758 0.056 Uiso 1 1 calc R U . . .
H47C H 0.002255 0.752735 0.908279 0.056 Uiso 1 1 calc R U . . .
C48 C 0.03613(19) 0.67465(19) 1.04504(17) 0.0472(5) Uani 1 1 d . . . . .
H48A H -0.018959 0.633638 1.000821 0.071 Uiso 1 1 calc R U . . .
H48B H 0.012133 0.734302 1.099297 0.071 Uiso 1 1 calc R U . . .
H48C H 0.068957 0.629313 1.071290 0.071 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
Cl1 Si1 2.0641(6) . ?
Cl2 Si2 2.0829(6) . ?
Cl3 Si3 2.0848(6) . ?
Si1 O1 1.6094(13) . ?
Si1 O2 1.6083(13) . ?
Si1 C12 1.8718(19) . ?
Si2 O3 1.6032(13) . ?
Si2 O4 1.5983(13) . ?
Si2 C26 1.8684(18) . ?
Si3 O5 1.6030(14) . ?
Si3 O6 1.6034(13) . ?
Si3 C40 1.8618(19) . ?
O1 C13 1.446(2) . ?
O2 C17 1.457(2) . ?
O3 C27 1.452(2) . ?
O4 C31 1.443(2) . ?
O5 C41 1.451(2) . ?
O6 C45 1.452(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.401(2) . ?
C1 C7 1.489(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C3 C4 1.399(2) . ?
C3 C21 1.492(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(2) . ?
C5 C6 1.391(2) . ?
C5 C35 1.502(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 C12 1.408(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(2) . ?
C13 C14 1.513(4) . ?
C13 C15 1.524(3) . ?
C13 C16 1.515(3) . ?
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 1.522(3) . ?
C17 C19 1.512(3) . ?
C17 C20 1.508(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.394(3) . ?
C21 C26 1.413(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(2) . ?
C27 C28 1.513(3) . ?
C27 C29 1.503(3) . ?
C27 C30 1.515(3) . ?
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 1.521(3) . ?
C31 C33 1.522(3) . ?
C31 C34 1.522(3) . ?
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 1.396(3) . ?
C35 C40 1.408(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.407(3) . ?
C41 C42 1.512(3) . ?
C41 C43 1.510(3) . ?
C41 C44 1.530(3) . ?
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 1.513(3) . ?
C45 C47 1.523(3) . ?
C45 C48 1.523(3) . ?
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 . ?

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 Si1 Cl1 109.28(6) . . ?
O1 Si1 C12 110.42(8) . . ?
O2 Si1 Cl1 110.64(6) . . ?
O2 Si1 O1 109.10(7) . . ?
O2 Si1 C12 107.96(7) . . ?
C12 Si1 Cl1 109.43(6) . . ?
O3 Si2 Cl2 108.59(5) . . ?
O3 Si2 C26 106.73(7) . . ?
O4 Si2 Cl2 108.21(5) . . ?
O4 Si2 O3 109.75(7) . . ?
O4 Si2 C26 117.19(7) . . ?
C26 Si2 Cl2 106.07(6) . . ?
O5 Si3 Cl3 108.56(5) . . ?
O5 Si3 O6 111.40(7) . . ?
O5 Si3 C40 112.45(7) . . ?
O6 Si3 Cl3 107.91(5) . . ?
O6 Si3 C40 108.14(8) . . ?
C40 Si3 Cl3 108.25(6) . . ?
C13 O1 Si1 138.95(12) . . ?
C17 O2 Si1 133.12(12) . . ?
C27 O3 Si2 134.85(13) . . ?
C31 O4 Si2 139.52(12) . . ?
C41 O5 Si3 133.98(12) . . ?
C45 O6 Si3 134.61(12) . . ?
C2 C1 C6 119.47(15) . . ?
C2 C1 C7 120.21(14) . . ?
C6 C1 C7 120.26(14) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.83(15) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C4 119.05(15) . . ?
C2 C3 C21 119.75(15) . . ?
C4 C3 C21 121.13(15) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.07(15) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C35 119.91(14) . . ?
C6 C5 C4 118.90(15) . . ?
C6 C5 C35 120.96(15) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.66(15) . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C1 117.78(15) . . ?
C8 C7 C12 119.63(15) . . ?
C12 C7 C1 122.57(16) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.15(18) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.74(19) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.84(17) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.85(18) . . ?
C12 C11 H11 119.1 . . ?
C7 C12 Si1 126.66(13) . . ?
C11 C12 Si1 115.53(14) . . ?
C11 C12 C7 117.77(17) . . ?
O1 C13 C14 108.28(19) . . ?
O1 C13 C15 109.96(17) . . ?
O1 C13 C16 104.65(17) . . ?
C14 C13 C15 111.4(2) . . ?
C14 C13 C16 111.5(2) . . ?
C16 C13 C15 110.8(2) . . ?
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 . . ?
O2 C17 C18 107.61(18) . . ?
O2 C17 C19 105.46(17) . . ?
O2 C17 C20 110.57(17) . . ?
C19 C17 C18 110.63(18) . . ?
C20 C17 C18 110.7(2) . . ?
C20 C17 C19 111.6(2) . . ?
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 117.78(15) . . ?
C22 C21 C26 118.93(16) . . ?
C26 C21 C3 123.21(15) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.63(17) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.73(18) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.39(17) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.22(16) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 Si2 125.30(13) . . ?
C25 C26 Si2 116.65(13) . . ?
C25 C26 C21 118.04(16) . . ?
O3 C27 C28 112.12(17) . . ?
O3 C27 C29 106.34(17) . . ?
O3 C27 C30 105.54(17) . . ?
C28 C27 C30 109.9(2) . . ?
C29 C27 C28 111.5(2) . . ?
C29 C27 C30 111.3(2) . . ?
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 . . ?
O4 C31 C32 104.50(15) . . ?
O4 C31 C33 109.76(16) . . ?
O4 C31 C34 108.74(16) . . ?
C32 C31 C33 111.37(17) . . ?
C32 C31 C34 110.67(18) . . ?
C34 C31 C33 111.53(18) . . ?
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 116.33(15) . . ?
C36 C35 C40 119.27(16) . . ?
C40 C35 C5 124.39(15) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.43(17) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.59(18) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.81(18) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.94(18) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 Si3 123.15(13) . . ?
C39 C40 Si3 118.76(14) . . ?
C39 C40 C35 117.96(17) . . ?
O5 C41 C42 106.97(17) . . ?
O5 C41 C43 106.28(16) . . ?
O5 C41 C44 111.20(17) . . ?
C42 C41 C44 111.62(19) . . ?
C43 C41 C42 111.79(19) . . ?
C43 C41 C44 108.86(19) . . ?
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 . . ?
O6 C45 C46 110.83(15) . . ?
O6 C45 C47 104.90(14) . . ?
O6 C45 C48 107.81(16) . . ?
C46 C45 C47 110.91(17) . . ?
C46 C45 C48 111.57(17) . . ?
C48 C45 C47 110.57(17) . . ?
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 . . ?

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
Cl1 Si1 O1 C13 -33.5(2) . . . . ?
Cl1 Si1 O2 C17 -80.59(17) . . . . ?
Cl1 Si1 C12 C7 -39.37(15) . . . . ?
Cl1 Si1 C12 C11 138.29(12) . . . . ?
Cl2 Si2 O3 C27 69.03(17) . . . . ?
Cl2 Si2 O4 C31 44.62(18) . . . . ?
Cl2 Si2 C26 C21 -151.76(14) . . . . ?
Cl2 Si2 C26 C25 29.39(15) . . . . ?
Cl3 Si3 O5 C41 48.20(16) . . . . ?
Cl3 Si3 O6 C45 53.88(17) . . . . ?
Cl3 Si3 C40 C35 -168.56(14) . . . . ?
Cl3 Si3 C40 C39 7.35(17) . . . . ?
Si1 O1 C13 C14 80.8(3) . . . . ?
Si1 O1 C13 C15 -41.1(3) . . . . ?
Si1 O1 C13 C16 -160.22(18) . . . . ?
Si1 O2 C17 C18 -75.5(2) . . . . ?
Si1 O2 C17 C19 166.42(15) . . . . ?
Si1 O2 C17 C20 45.6(3) . . . . ?
Si2 O3 C27 C28 -3.8(3) . . . . ?
Si2 O3 C27 C29 118.2(2) . . . . ?
Si2 O3 C27 C30 -123.5(2) . . . . ?
Si2 O4 C31 C32 156.40(15) . . . . ?
Si2 O4 C31 C33 36.9(2) . . . . ?
Si2 O4 C31 C34 -85.4(2) . . . . ?
Si3 O5 C41 C42 -101.1(2) . . . . ?
Si3 O5 C41 C43 139.34(16) . . . . ?
Si3 O5 C41 C44 21.0(2) . . . . ?
Si3 O6 C45 C46 28.5(2) . . . . ?
Si3 O6 C45 C47 148.24(15) . . . . ?
Si3 O6 C45 C48 -93.9(2) . . . . ?
O1 Si1 O2 C17 39.66(19) . . . . ?
O1 Si1 C12 C7 -159.69(13) . . . . ?
O1 Si1 C12 C11 17.96(15) . . . . ?
O2 Si1 O1 C13 -154.6(2) . . . . ?
O2 Si1 C12 C7 81.12(15) . . . . ?
O2 Si1 C12 C11 -101.23(13) . . . . ?
O3 Si2 O4 C31 162.96(17) . . . . ?
O3 Si2 C26 C21 92.58(16) . . . . ?
O3 Si2 C26 C25 -86.27(15) . . . . ?
O4 Si2 O3 C27 -49.07(18) . . . . ?
O4 Si2 C26 C21 -30.86(17) . . . . ?
O4 Si2 C26 C25 150.29(13) . . . . ?
O5 Si3 O6 C45 -65.19(17) . . . . ?
O5 Si3 C40 C35 -48.64(17) . . . . ?
O5 Si3 C40 C39 127.27(15) . . . . ?
O6 Si3 O5 C41 166.89(15) . . . . ?
O6 Si3 C40 C35 74.78(16) . . . . ?
O6 Si3 C40 C39 -109.31(15) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C1 C2 C3 C21 -175.81(15) . . . . ?
C1 C7 C8 C9 -177.94(15) . . . . ?
C1 C7 C12 Si1 -5.1(2) . . . . ?
C1 C7 C12 C11 177.26(15) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
C2 C1 C7 C8 123.78(18) . . . . ?
C2 C1 C7 C12 -54.6(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C2 C3 C21 C22 120.08(18) . . . . ?
C2 C3 C21 C26 -56.6(2) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C3 C4 C5 C35 173.31(15) . . . . ?
C3 C21 C22 C23 -174.37(17) . . . . ?
C3 C21 C26 Si2 -3.7(2) . . . . ?
C3 C21 C26 C25 175.11(16) . . . . ?
C4 C3 C21 C22 -56.7(2) . . . . ?
C4 C3 C21 C26 126.61(18) . . . . ?
C4 C5 C6 C1 1.1(2) . . . . ?
C4 C5 C35 C36 -59.3(2) . . . . ?
C4 C5 C35 C40 122.30(19) . . . . ?
C5 C35 C36 C37 -178.51(17) . . . . ?
C5 C35 C40 Si3 -5.1(3) . . . . ?
C5 C35 C40 C39 178.94(17) . . . . ?
C6 C1 C2 C3 -1.2(2) . . . . ?
C6 C1 C7 C8 -53.6(2) . . . . ?
C6 C1 C7 C12 128.02(17) . . . . ?
C6 C5 C35 C36 115.07(18) . . . . ?
C6 C5 C35 C40 -63.3(2) . . . . ?
C7 C1 C2 C3 -178.53(15) . . . . ?
C7 C1 C6 C5 177.46(15) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C7 C12 Si1 176.49(12) . . . . ?
C8 C7 C12 C11 -1.1(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 Si1 -176.97(14) . . . . ?
C10 C11 C12 C7 0.9(3) . . . . ?
C12 Si1 O1 C13 86.9(2) . . . . ?
C12 Si1 O2 C17 159.68(17) . . . . ?
C12 C7 C8 C9 0.5(2) . . . . ?
C21 C3 C4 C5 176.95(15) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
C22 C21 C26 Si2 179.63(14) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C26 1.3(3) . . . . ?
C24 C25 C26 Si2 178.61(15) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C26 Si2 O3 C27 -177.02(16) . . . . ?
C26 Si2 O4 C31 -75.15(19) . . . . ?
C26 C21 C22 C23 2.5(3) . . . . ?
C35 C5 C6 C1 -173.37(15) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C35 C40 Si3 176.53(13) . . . . ?
C36 C35 C40 C39 0.6(3) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
C38 C39 C40 Si3 -176.60(16) . . . . ?
C38 C39 C40 C35 -0.5(3) . . . . ?
C40 Si3 O5 C41 -71.54(17) . . . . ?
C40 Si3 O6 C45 170.76(15) . . . . ?
C40 C35 C36 C37 0.0(3) . . . . ?

_olex2_date_sample_data_collection 2022-03-03
_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 1.377
_oxdiff_exptl_absorpt_empirical_full_min 0.747
####################################################################### 
# 
# 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_ah499-4
_database_code_depnum_ccdc_archive 'CCDC 2239285'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H99 Ce K2 O12 Si3'
_chemical_formula_sum            'C60 H99 Ce K2 O12 Si3'
_chemical_formula_weight         1314.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63.5 H103 O12 Si3 K2 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      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                   25.2554(11)
_cell_length_b                   11.0935(6)
_cell_length_c                   25.7721(14)
_cell_angle_alpha                90
_cell_angle_beta                 105.250(5)
_cell_angle_gamma                90
_cell_volume                     6966.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3760
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.1220
_cell_measurement_theta_min      3.5930
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.237
_exptl_absorpt_coefficient_mu    7.035
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
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            'translucent dark purple'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2772
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0264
-1 0 1 0.0196
0 -2 -1 0.1582
-1 -2 0 0.1513
0 2 1 0.1267
1 2 0 0.1229
2 0 -1 0.0232
1 0 0 0.0243
1 0 1 0.0344
0 -3 15 0.0612
-1 0 -2 0.0120
-2 1 -1 0.0858
-13 1 -6 0.0295
-16 -2 5 0.0519
0 5 12 0.1007
9 -3 9 0.0750

_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.052
_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
1.0000 -0.0000 -1.0000 -0.0299 0.0245 -0.0654
-1.0000 0.0000 1.0000 0.0299 -0.0245 0.0654
0.0000 -2.0000 -1.0001 -0.2047 0.1629 0.1119
-1.0000 -2.0000 -0.0001 -0.1747 0.1384 0.1774
-0.0000 2.0000 1.0001 0.2047 -0.1629 -0.1119
1.0000 2.0000 0.0001 0.1747 -0.1384 -0.1774
2.0000 -0.0000 -1.0001 -0.0700 -0.0058 -0.1039
1.0000 -0.0000 -0.0000 -0.0400 -0.0303 -0.0385
1.0000 -0.0000 0.9999 -0.0502 -0.0851 -0.0116
-0.0051 -2.5206 15.1345 -0.4237 -0.6935 0.5827
-1.0001 0.0000 -1.9999 0.0603 0.1400 -0.0153
-2.0001 1.0000 -0.9998 0.1976 0.0614 -0.0193
-13.0568 1.4472 -5.6926 0.7359 0.6296 0.2490
-15.7279 -1.9824 4.8948 0.3674 0.3154 0.8750
0.0001 5.0000 12.0002 0.4154 -0.9282 -0.0241
9.0004 -3.0001 8.9993 -0.7737 -0.6041 0.1041

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1266
_diffrn_reflns_av_unetI/netI     0.1546
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35961
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.786
_diffrn_reflns_theta_min         3.555
_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 0.997
_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     -9.00  29.00   1.00   10.00    --  -40.91  82.00  34.00   38
  2  ω     96.00 127.00   1.00   40.00    --  105.15 -82.00 -87.00   31
  3  ω     49.00  76.00   1.00   40.00    --  105.15 -82.00 -87.00   27
  4  ω    116.00 141.00   1.00   40.00    --  105.15  82.00  34.00   25
  5  ω     46.00  73.00   1.00   10.00    --   40.91 -77.00  30.00   27
  6  ω     36.00 112.00   1.00   10.00    --   40.91  38.00 120.00   76
  7  ω      7.00  58.00   1.00   10.00    --   40.91 -99.00-180.00   51
  8  ω    -21.00  33.00   1.00   10.00    --   40.91 -77.00  30.00   54
  9  ω    -17.00  73.00   1.00   10.00    --   40.91 -82.00 -87.00   90
 10  ω    104.00 177.00   1.00   40.00    --  105.15 111.00   0.00   73
 11  ω     35.00 122.00   1.00   40.00    --  105.15 -45.00 -30.00   87
 12  ω     54.00  96.00   1.00   40.00    --  105.15-111.00-150.00   42
 13  ω    111.00 177.00   1.00   40.00    --  105.15 111.00 -90.00   66
 14  ω     70.00 112.00   1.00   40.00    --  105.15 -30.00 -60.00   42
 15  ω    129.00 177.00   1.00   40.00    --  105.15 111.00  90.00   48
 16  ω     29.00  57.00   1.00   40.00    --  105.15 -30.00 -60.00   28
 17  ω    119.00 176.00   1.00   40.00    --  105.15 111.00  30.00   57
 18  ω    104.00 178.00   1.00   40.00    --  105.15 111.00-120.00   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      -0.0400461000
_diffrn_orient_matrix_UB_12      0.1073929000
_diffrn_orient_matrix_UB_13      -0.0101258000
_diffrn_orient_matrix_UB_21      -0.0303053000
_diffrn_orient_matrix_UB_22      -0.0540449000
_diffrn_orient_matrix_UB_23      -0.0548332000
_diffrn_orient_matrix_UB_31      -0.0385008000
_diffrn_orient_matrix_UB_32      -0.0694327000
_diffrn_orient_matrix_UB_33      0.0269229000
_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                8102
_reflns_number_total             13487
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         13487
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.014
_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)+(0.0719P)²+4.0848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.2000
_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
 C36-C34 \\sim C40-C34 \\sim C37-C34 \\sim C38-C34 \\sim C35-C34 \\sim C39-C34
 with sigma of 0.02
 C36-C37 \\sim C37-C35 \\sim C35-C36
 with sigma of 0.02
 C39-C40 \\sim C40-C38 \\sim C38-C39
 with sigma of 0.02
 C63-C64 \\sim C67-C68 \\sim C66-C65
 with sigma of 0.02
 O12-C67 \\sim O12-C65 \\sim O12-C63
 with sigma of 0.02
 C21-C22 \\sim C22-C23 \\sim C21-C23
 with sigma of 0.02
 C20-C19 \\sim C19-C18 \\sim C18-C20
 with sigma of 0.02
 C20-C17 \\sim C21-C17 \\sim C18-C17 \\sim C22-C17 \\sim C19-C17 \\sim C23-C17
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O12 \\sim C65 \\sim C66 \\sim C67 \\sim C68: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(1)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=1-FVAR(2)
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(3)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C6(H6)
5.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C63(H63A,
 H63B), C65(H65A,H65B), C67(H67A,H67B)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C25(H25), C26(H26), C27(H27), C28(H28),
 C42(H42), C43(H43), C44(H44), C45(H45)
5.d 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), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C68(H68A,H68B,H68C)
;
_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 0.54677(2) 0.70258(5) 0.33126(2) 0.02876(13) Uani 1 1 d . . . . .
K1 K 0.69956(7) 0.54061(19) 0.34743(8) 0.0398(4) Uani 1 1 d . . . . .
K2 K 0.43305(7) 0.6210(2) 0.20812(8) 0.0523(6) Uani 1 1 d . . . . .
Si1 Si 0.67238(8) 0.7473(2) 0.43609(9) 0.0303(5) Uani 1 1 d . . . . .
Si2 Si 0.56141(8) 0.5259(2) 0.21470(9) 0.0316(5) Uani 1 1 d . . . . .
Si3 Si 0.40922(8) 0.8322(2) 0.29297(9) 0.0331(5) Uani 1 1 d . . . . .
O1 O 0.6299(2) 0.6589(5) 0.3971(2) 0.0338(13) Uani 1 1 d . . . . .
O2 O 0.6855(2) 0.7091(6) 0.4996(2) 0.0393(14) Uani 1 1 d . . . . .
O3 O 0.7300(2) 0.7349(5) 0.4168(2) 0.0354(14) Uani 1 1 d . . . . .
O4 O 0.5369(2) 0.5528(5) 0.2647(2) 0.0307(12) Uani 1 1 d . . . . .
O5 O 0.5661(2) 0.3825(6) 0.2017(2) 0.0387(14) Uani 1 1 d . . . . .
O6 O 0.5138(2) 0.5739(6) 0.1614(2) 0.0363(14) Uani 1 1 d . . . . .
O7 O 0.4503(2) 0.7203(5) 0.3085(2) 0.0305(12) Uani 1 1 d . . . . .
O8 O 0.3442(2) 0.7905(6) 0.2743(2) 0.0442(15) Uani 1 1 d . . . . .
O9 O 0.4177(2) 0.9270(6) 0.3426(2) 0.0396(14) Uani 1 1 d . . . . .
O10 O 0.5111(2) 0.6142(6) 0.4129(2) 0.0380(14) Uani 1 1 d . . . . .
O11 O 0.7691(3) 0.3551(7) 0.3894(3) 0.0566(18) Uani 1 1 d . . . . .
O12 O 0.3546(3) 0.4668(7) 0.1529(4) 0.071(2) Uani 1 1 d D U . . .
C1 C 0.5963(3) 0.9245(8) 0.3379(3) 0.0311(18) Uani 1 1 d . . . . .
C2 C 0.6323(3) 0.8610(7) 0.3158(3) 0.0277(17) Uani 1 1 d . . . . .
H2 H 0.670511 0.847735 0.338583 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6137(3) 0.7896(7) 0.2687(3) 0.0236(15) Uani 1 1 d . . . . .
C4 C 0.5585(3) 0.8154(7) 0.2364(3) 0.0281(17) Uani 1 1 d . . . . .
H4 H 0.544575 0.772656 0.201286 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5227(3) 0.8897(8) 0.2546(3) 0.0333(19) Uani 1 1 d . . . . .
C6 C 0.5378(3) 0.9339(8) 0.3099(3) 0.0293(17) Uani 1 1 d . . . . .
H6 H 0.512522 0.986209 0.323977 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6162(3) 0.9772(8) 0.3939(3) 0.0298(18) Uani 1 1 d . . . . .
C8 C 0.5974(3) 1.0901(8) 0.4026(4) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.574000 1.132342 0.373315 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6117(4) 1.1431(9) 0.4528(4) 0.045(2) Uani 1 1 d . . . . .
H9 H 0.598607 1.221500 0.457595 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6447(4) 1.0833(10) 0.4958(4) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.655513 1.119423 0.530422 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6618(3) 0.9670(10) 0.4869(3) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.683403 0.923805 0.516902 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6493(3) 0.9109(8) 0.4371(3) 0.0300(18) Uani 1 1 d . . . . .
C13 C 0.6793(3) 0.5979(9) 0.5253(4) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.6180(4) 0.5812(11) 0.5220(4) 0.060(3) Uani 1 1 d . . . . .
H14A H 0.604723 0.650783 0.538389 0.089 Uiso 1 1 calc R U . . .
H14B H 0.613016 0.507692 0.541341 0.089 Uiso 1 1 calc R U . . .
H14C H 0.597135 0.574341 0.484263 0.089 Uiso 1 1 calc R U . . .
C15 C 0.7101(4) 0.6129(11) 0.5839(4) 0.059(3) Uani 1 1 d . . . . .
H15A H 0.748860 0.629172 0.586713 0.088 Uiso 1 1 calc R U . . .
H15B H 0.706885 0.538803 0.603604 0.088 Uiso 1 1 calc R U . . .
H15C H 0.694370 0.680402 0.599419 0.088 Uiso 1 1 calc R U . . .
C16 C 0.6997(5) 0.4945(11) 0.5001(5) 0.063(3) Uani 1 1 d . . . . .
H16A H 0.678426 0.487396 0.462479 0.095 Uiso 1 1 calc R U . . .
H16B H 0.695861 0.420449 0.519449 0.095 Uiso 1 1 calc R U . . .
H16C H 0.738520 0.507173 0.501536 0.095 Uiso 1 1 calc R U . . .
C17 C 0.7861(3) 0.7762(8) 0.4392(3) 0.045(2) Uani 1 1 d D U . . .
C18 C 0.7883(5) 0.9013(11) 0.4609(5) 0.066(4) Uani 0.820(11) 1 d D U P A 1
H18A H 0.768834 0.904247 0.489102 0.099 Uiso 0.820(11) 1 calc R U P A 1
H18B H 0.770783 0.956725 0.431793 0.099 Uiso 0.820(11) 1 calc R U P A 1
H18C H 0.826628 0.925063 0.475893 0.099 Uiso 0.820(11) 1 calc R U P A 1
C19 C 0.8144(4) 0.6876(11) 0.4828(4) 0.051(3) Uani 0.820(11) 1 d D U P A 1
H19A H 0.853994 0.702680 0.492947 0.077 Uiso 0.820(11) 1 calc R U P A 1
H19B H 0.807257 0.605017 0.469237 0.077 Uiso 0.820(11) 1 calc R U P A 1
H19C H 0.800027 0.697959 0.514369 0.077 Uiso 0.820(11) 1 calc R U P A 1
C20 C 0.8142(4) 0.7690(12) 0.3938(5) 0.053(3) Uani 0.820(11) 1 d D U P A 1
H20A H 0.799273 0.831477 0.367074 0.079 Uiso 0.820(11) 1 calc R U P A 1
H20B H 0.807533 0.689441 0.376746 0.079 Uiso 0.820(11) 1 calc R U P A 1
H20C H 0.853720 0.781288 0.408297 0.079 Uiso 0.820(11) 1 calc R U P A 1
C21 C 0.782(2) 0.900(2) 0.4130(18) 0.054(7) Uani 0.180(11) 1 d D U P A 2
H21A H 0.770636 0.959756 0.436134 0.081 Uiso 0.180(11) 1 calc R U P A 2
H21B H 0.754760 0.898096 0.377949 0.081 Uiso 0.180(11) 1 calc R U P A 2
H21C H 0.817759 0.923380 0.407960 0.081 Uiso 0.180(11) 1 calc R U P A 2
C22 C 0.8010(19) 0.791(4) 0.4995(8) 0.056(7) Uani 0.180(11) 1 d D U P A 2
H22A H 0.825489 0.860786 0.509692 0.084 Uiso 0.180(11) 1 calc R U P A 2
H22B H 0.819710 0.718419 0.516606 0.084 Uiso 0.180(11) 1 calc R U P A 2
H22C H 0.767622 0.804273 0.511238 0.084 Uiso 0.180(11) 1 calc R U P A 2
C23 C 0.8261(16) 0.699(4) 0.4212(17) 0.048(6) Uani 0.180(11) 1 d D U P A 2
H23A H 0.817201 0.698355 0.381860 0.072 Uiso 0.180(11) 1 calc R U P A 2
H23B H 0.824050 0.616039 0.434207 0.072 Uiso 0.180(11) 1 calc R U P A 2
H23C H 0.863279 0.730047 0.435831 0.072 Uiso 0.180(11) 1 calc R U P A 2
C24 C 0.6487(3) 0.7058(8) 0.2518(3) 0.0338(18) Uani 1 1 d . . . . .
C25 C 0.7069(3) 0.7291(8) 0.2662(4) 0.039(2) Uani 1 1 d . . . . .
H25 H 0.720610 0.797522 0.287685 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7435(3) 0.6552(9) 0.2497(4) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.781419 0.674985 0.259386 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7257(4) 0.5515(9) 0.2189(4) 0.046(2) Uani 1 1 d . . . . .
H27 H 0.750625 0.501589 0.206827 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6700(3) 0.5251(9) 0.2067(4) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.657499 0.455202 0.185718 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6310(3) 0.5941(8) 0.2232(3) 0.0344(19) Uani 1 1 d . . . . .
C30 C 0.5768(3) 0.2766(8) 0.2353(4) 0.039(2) Uani 1 1 d . . . . .
C31 C 0.6226(4) 0.2983(10) 0.2857(4) 0.047(2) Uani 1 1 d . . . . .
H31A H 0.628903 0.224816 0.307551 0.071 Uiso 1 1 calc R U . . .
H31B H 0.612302 0.364206 0.306358 0.071 Uiso 1 1 calc R U . . .
H31C H 0.656254 0.319829 0.275684 0.071 Uiso 1 1 calc R U . . .
C32 C 0.5944(4) 0.1766(9) 0.2017(4) 0.050(2) Uani 1 1 d . . . . .
H32A H 0.627380 0.202184 0.191471 0.075 Uiso 1 1 calc R U . . .
H32B H 0.564701 0.161432 0.169283 0.075 Uiso 1 1 calc R U . . .
H32C H 0.602292 0.102549 0.223135 0.075 Uiso 1 1 calc R U . . .
C33 C 0.5246(4) 0.2402(10) 0.2497(5) 0.056(3) Uani 1 1 d . . . . .
H33A H 0.530013 0.161931 0.268049 0.084 Uiso 1 1 calc R U . . .
H33B H 0.494482 0.234055 0.216896 0.084 Uiso 1 1 calc R U . . .
H33C H 0.515492 0.300948 0.273616 0.084 Uiso 1 1 calc R U . . .
C34 C 0.5089(4) 0.5689(9) 0.1050(4) 0.055(2) Uani 1 1 d D U . . .
C35 C 0.5597(8) 0.548(2) 0.0882(9) 0.063(5) Uani 0.425(13) 1 d D U P B 1
H35A H 0.575315 0.469889 0.101747 0.095 Uiso 0.425(13) 1 calc R U P B 1
H35B H 0.586209 0.612096 0.102880 0.095 Uiso 0.425(13) 1 calc R U P B 1
H35C H 0.551274 0.548976 0.048856 0.095 Uiso 0.425(13) 1 calc R U P B 1
C36 C 0.4724(9) 0.4573(19) 0.0905(9) 0.068(6) Uani 0.425(13) 1 d D U P B 1
H36A H 0.455240 0.456368 0.051633 0.101 Uiso 0.425(13) 1 calc R U P B 1
H36B H 0.443744 0.459407 0.109793 0.101 Uiso 0.425(13) 1 calc R U P B 1
H36C H 0.494687 0.384507 0.100636 0.101 Uiso 0.425(13) 1 calc R U P B 1
C37 C 0.4774(10) 0.675(2) 0.0791(10) 0.067(6) Uani 0.425(13) 1 d D U P B 1
H37A H 0.498022 0.748475 0.092116 0.101 Uiso 0.425(13) 1 calc R U P B 1
H37B H 0.441944 0.677281 0.087949 0.101 Uiso 0.425(13) 1 calc R U P B 1
H37C H 0.471191 0.669026 0.040002 0.101 Uiso 0.425(13) 1 calc R U P B 1
C38 C 0.5473(8) 0.6687(18) 0.0957(8) 0.082(5) Uani 0.575(13) 1 d D U P B 2
H38A H 0.585441 0.645512 0.112152 0.123 Uiso 0.575(13) 1 calc R U P B 2
H38B H 0.539045 0.743848 0.112029 0.123 Uiso 0.575(13) 1 calc R U P B 2
H38C H 0.541893 0.680749 0.056988 0.123 Uiso 0.575(13) 1 calc R U P B 2
C39 C 0.5261(8) 0.4543(16) 0.0852(7) 0.072(5) Uani 0.575(13) 1 d D U P B 2
H39A H 0.515406 0.454213 0.045777 0.107 Uiso 0.575(13) 1 calc R U P B 2
H39B H 0.508179 0.386849 0.098397 0.107 Uiso 0.575(13) 1 calc R U P B 2
H39C H 0.565980 0.445782 0.098263 0.107 Uiso 0.575(13) 1 calc R U P B 2
C40 C 0.4523(6) 0.6031(19) 0.0756(7) 0.065(5) Uani 0.575(13) 1 d D U P B 2
H40A H 0.449644 0.608430 0.037044 0.097 Uiso 0.575(13) 1 calc R U P B 2
H40B H 0.443209 0.681400 0.088605 0.097 Uiso 0.575(13) 1 calc R U P B 2
H40C H 0.426531 0.542002 0.081690 0.097 Uiso 0.575(13) 1 calc R U P B 2
C41 C 0.4685(3) 0.9154(8) 0.2162(3) 0.0340(19) Uani 1 1 d . . . . .
C42 C 0.4685(3) 0.9489(9) 0.1642(3) 0.042(2) Uani 1 1 d . . . . .
H42 H 0.502793 0.958115 0.155978 0.051 Uiso 1 1 calc R U . . .
C43 C 0.4215(4) 0.9693(10) 0.1241(4) 0.051(3) Uani 1 1 d . . . . .
H43 H 0.423284 0.992408 0.089083 0.062 Uiso 1 1 calc R U . . .
C44 C 0.3717(4) 0.9557(10) 0.1356(4) 0.054(3) Uani 1 1 d . . . . .
H44 H 0.338557 0.967967 0.108335 0.065 Uiso 1 1 calc R U . . .
C45 C 0.3699(4) 0.9245(10) 0.1866(4) 0.046(2) Uani 1 1 d . . . . .
H45 H 0.335082 0.917014 0.193836 0.055 Uiso 1 1 calc R U . . .
C46 C 0.4174(3) 0.9027(8) 0.2289(3) 0.0342(19) Uani 1 1 d . . . . .
C47 C 0.3120(3) 0.7040(10) 0.2938(4) 0.045(2) Uani 1 1 d . . . . .
C48 C 0.3281(5) 0.5804(10) 0.2810(5) 0.065(3) Uani 1 1 d . . . . .
H48A H 0.303454 0.521050 0.290434 0.097 Uiso 1 1 calc R U . . .
H48B H 0.365934 0.564020 0.301604 0.097 Uiso 1 1 calc R U . . .
H48C H 0.325562 0.574853 0.242442 0.097 Uiso 1 1 calc R U . . .
C49 C 0.2533(4) 0.7305(12) 0.2645(5) 0.065(3) Uani 1 1 d . . . . .
H49A H 0.249367 0.728966 0.225606 0.098 Uiso 1 1 calc R U . . .
H49B H 0.243126 0.810360 0.274924 0.098 Uiso 1 1 calc R U . . .
H49C H 0.229304 0.669439 0.273722 0.098 Uiso 1 1 calc R U . . .
C50 C 0.3201(4) 0.7179(10) 0.3547(4) 0.053(3) Uani 1 1 d . . . . .
H50A H 0.295706 0.662039 0.366730 0.079 Uiso 1 1 calc R U . . .
H50B H 0.311568 0.800787 0.362811 0.079 Uiso 1 1 calc R U . . .
H50C H 0.358341 0.699565 0.373483 0.079 Uiso 1 1 calc R U . . .
C51 C 0.3985(3) 1.0471(9) 0.3503(4) 0.041(2) Uani 1 1 d . . . . .
C52 C 0.4037(4) 1.1314(10) 0.3054(5) 0.057(3) Uani 1 1 d . . . . .
H52A H 0.441787 1.131927 0.303077 0.086 Uiso 1 1 calc R U . . .
H52B H 0.392978 1.213082 0.312994 0.086 Uiso 1 1 calc R U . . .
H52C H 0.379619 1.103492 0.271196 0.086 Uiso 1 1 calc R U . . .
C53 C 0.3388(4) 1.0411(10) 0.3517(5) 0.056(3) Uani 1 1 d . . . . .
H53A H 0.317437 0.997788 0.319912 0.084 Uiso 1 1 calc R U . . .
H53B H 0.324306 1.123048 0.351793 0.084 Uiso 1 1 calc R U . . .
H53C H 0.336110 0.998684 0.384257 0.084 Uiso 1 1 calc R U . . .
C54 C 0.4341(4) 1.0913(11) 0.4045(5) 0.061(3) Uani 1 1 d . . . . .
H54A H 0.431867 1.033656 0.432700 0.092 Uiso 1 1 calc R U . . .
H54B H 0.420854 1.170224 0.412781 0.092 Uiso 1 1 calc R U . . .
H54C H 0.472235 1.098351 0.402811 0.092 Uiso 1 1 calc R U . . .
C55 C 0.4856(4) 0.6969(10) 0.4422(4) 0.047(2) Uani 1 1 d . . . . .
H55A H 0.486966 0.663185 0.478121 0.057 Uiso 1 1 calc R U . . .
H55B H 0.446599 0.708741 0.422615 0.057 Uiso 1 1 calc R U . . .
C56 C 0.5151(4) 0.8148(10) 0.4483(4) 0.052(3) Uani 1 1 d . . . . .
H56A H 0.512739 0.848848 0.412655 0.078 Uiso 1 1 calc R U . . .
H56B H 0.553711 0.802501 0.467456 0.078 Uiso 1 1 calc R U . . .
H56C H 0.498206 0.870591 0.468737 0.078 Uiso 1 1 calc R U . . .
C57 C 0.4863(4) 0.4977(11) 0.4066(4) 0.057(3) Uani 1 1 d . . . . .
H57A H 0.448035 0.503470 0.384087 0.068 Uiso 1 1 calc R U . . .
H57B H 0.485528 0.465255 0.442220 0.068 Uiso 1 1 calc R U . . .
C58 C 0.5184(5) 0.4156(10) 0.3807(5) 0.065(3) Uani 1 1 d . . . . .
H58A H 0.516613 0.444716 0.344390 0.097 Uiso 1 1 calc R U . . .
H58B H 0.503021 0.334126 0.378631 0.097 Uiso 1 1 calc R U . . .
H58C H 0.556752 0.414033 0.402078 0.097 Uiso 1 1 calc R U . . .
C59 C 0.7459(5) 0.2594(12) 0.4137(5) 0.066(3) Uani 1 1 d . . . . .
H59A H 0.743177 0.186770 0.390840 0.079 Uiso 1 1 calc R U . . .
H59B H 0.708185 0.282673 0.414052 0.079 Uiso 1 1 calc R U . . .
C60 C 0.7765(5) 0.2277(12) 0.4688(5) 0.075(4) Uani 1 1 d . . . . .
H60A H 0.811291 0.189300 0.468116 0.112 Uiso 1 1 calc R U . . .
H60B H 0.754700 0.171718 0.484121 0.112 Uiso 1 1 calc R U . . .
H60C H 0.783977 0.300835 0.490809 0.112 Uiso 1 1 calc R U . . .
C61 C 0.8175(4) 0.3208(10) 0.3760(5) 0.057(3) Uani 1 1 d . . . . .
H61A H 0.810407 0.248205 0.352867 0.069 Uiso 1 1 calc R U . . .
H61B H 0.846245 0.300679 0.409130 0.069 Uiso 1 1 calc R U . . .
C62 C 0.8373(5) 0.4217(12) 0.3468(5) 0.072(4) Uani 1 1 d . . . . .
H62A H 0.807794 0.445729 0.315458 0.108 Uiso 1 1 calc R U . . .
H62B H 0.869046 0.394322 0.334792 0.108 Uiso 1 1 calc R U . . .
H62C H 0.847915 0.490764 0.370979 0.108 Uiso 1 1 calc R U . . .
C63 C 0.3038(4) 0.5022(12) 0.1177(6) 0.083(4) Uani 1 1 d D . . . .
H63A H 0.273091 0.469407 0.130706 0.099 Uiso 1 1 calc R U . . .
H63B H 0.300626 0.469726 0.081251 0.099 Uiso 1 1 calc R U . . .
C64 C 0.3007(5) 0.6309(12) 0.1157(5) 0.077(4) Uani 1 1 d D . . . .
H64A H 0.266327 0.655664 0.090264 0.115 Uiso 1 1 calc R U . . .
H64B H 0.331839 0.662990 0.104042 0.115 Uiso 1 1 calc R U . . .
H64C H 0.301863 0.662327 0.151566 0.115 Uiso 1 1 calc R U . . .
C65 C 0.3507(10) 0.3375(15) 0.1455(11) 0.085(4) Uani 0.586(19) 1 d D U P C 1
H65A H 0.315157 0.307103 0.149532 0.102 Uiso 0.586(19) 1 calc R U P C 1
H65B H 0.354487 0.314783 0.109536 0.102 Uiso 0.586(19) 1 calc R U P C 1
C66 C 0.3956(11) 0.290(3) 0.1872(11) 0.111(7) Uani 0.586(19) 1 d D U P C 1
H66A H 0.429465 0.294059 0.175507 0.166 Uiso 0.586(19) 1 calc R U P C 1
H66B H 0.387936 0.206253 0.194563 0.166 Uiso 0.586(19) 1 calc R U P C 1
H66C H 0.399963 0.338215 0.220024 0.166 Uiso 0.586(19) 1 calc R U P C 1
C67 C 0.3678(16) 0.355(2) 0.1810(12) 0.088(5) Uani 0.414(19) 1 d D U P C 2
H67A H 0.338603 0.331628 0.198307 0.105 Uiso 0.414(19) 1 calc R U P C 2
H67B H 0.402961 0.361356 0.209113 0.105 Uiso 0.414(19) 1 calc R U P C 2
C68 C 0.3720(17) 0.268(3) 0.1409(15) 0.109(7) Uani 0.414(19) 1 d D U P C 2
H68A H 0.397089 0.297885 0.120689 0.163 Uiso 0.414(19) 1 calc R U P C 2
H68B H 0.335653 0.254373 0.116309 0.163 Uiso 0.414(19) 1 calc R U P C 2
H68C H 0.386069 0.191601 0.158522 0.163 Uiso 0.414(19) 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
Ce1 K1 4.1768(18) . ?
Ce1 K2 3.7873(18) . ?
Ce1 O1 2.376(5) . ?
Ce1 O4 2.353(5) . ?
Ce1 O7 2.359(5) . ?
Ce1 O10 2.682(6) . ?
Ce1 C1 2.745(8) . ?
Ce1 C2 2.892(7) . ?
Ce1 C3 2.797(7) . ?
Ce1 C4 2.830(8) . ?
Ce1 C5 2.820(8) . ?
Ce1 C6 2.621(8) . ?
K1 Si1 3.432(3) . ?
K1 O1 2.765(6) . ?
K1 O3 2.777(6) . ?
K1 O11 2.737(7) . ?
K1 C24 3.069(9) . ?
K1 C25 3.000(9) . ?
K1 C26 3.266(10) . ?
K1 C28 3.510(9) . ?
K1 C29 3.270(8) . ?
K2 Si2 3.371(3) . ?
K2 Si3 3.365(3) . ?
K2 O4 2.750(6) . ?
K2 O6 2.679(6) . ?
K2 O7 2.738(6) . ?
K2 O12 2.720(9) . ?
K2 C41 3.378(9) . ?
K2 C46 3.212(9) . ?
Si1 O1 1.599(6) . ?
Si1 O2 1.638(6) . ?
Si1 O3 1.663(6) . ?
Si1 C12 1.908(9) . ?
Si2 O4 1.598(6) . ?
Si2 O5 1.636(7) . ?
Si2 O6 1.656(6) . ?
Si2 C29 1.872(8) . ?
Si3 O7 1.600(6) . ?
Si3 O8 1.651(6) . ?
Si3 O9 1.627(7) . ?
Si3 C46 1.888(9) . ?
O2 C13 1.428(11) . ?
O3 C17 1.456(9) . ?
O5 C30 1.443(11) . ?
O6 C34 1.428(11) . ?
O8 C47 1.432(11) . ?
O9 C51 1.448(11) . ?
O10 C55 1.444(11) . ?
O10 C57 1.427(13) . ?
O11 C59 1.432(13) . ?
O11 C61 1.408(12) . ?
O12 C63 1.418(13) . ?
O12 C65 1.446(16) . ?
O12 C67 1.432(18) . ?
C1 C2 1.386(12) . ?
C1 C6 1.465(10) . ?
C1 C7 1.517(11) . ?
C2 H2 1.0000 . ?
C2 C3 1.422(11) . ?
C3 C4 1.453(10) . ?
C3 C24 1.427(11) . ?
C4 H4 1.0000 . ?
C4 C5 1.393(12) . ?
C5 C6 1.461(12) . ?
C5 C41 1.490(11) . ?
C6 H6 1.0000 . ?
C7 C8 1.378(12) . ?
C7 C12 1.411(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(12) . ?
C13 C14 1.540(11) . ?
C13 C15 1.516(13) . ?
C13 C16 1.477(14) . ?
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 1.492(12) . ?
C17 C19 1.522(11) . ?
C17 C20 1.520(11) . ?
C17 C21 1.527(17) . ?
C17 C22 1.508(17) . ?
C17 C23 1.490(17) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.442(11) . ?
C24 C29 1.451(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.399(12) . ?
C30 C31 1.513(12) . ?
C30 C32 1.542(13) . ?
C30 C33 1.517(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.476(15) . ?
C34 C36 1.531(15) . ?
C34 C37 1.477(15) . ?
C34 C38 1.532(14) . ?
C34 C39 1.477(14) . ?
C34 C40 1.480(13) . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.390(12) . ?
C41 C46 1.418(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.370(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.413(12) . ?
C47 C48 1.493(15) . ?
C47 C49 1.505(13) . ?
C47 C50 1.535(13) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.521(14) . ?
C51 C53 1.518(13) . ?
C51 C54 1.529(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.494(14) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.489(16) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.469(16) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.506(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.431(15) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.440(19) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.44(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
K2 Ce1 K1 117.25(4) . . ?
O1 Ce1 K1 38.92(14) . . ?
O1 Ce1 K2 151.93(15) . . ?
O1 Ce1 O10 77.32(18) . . ?
O1 Ce1 C1 80.6(2) . . ?
O1 Ce1 C2 70.8(2) . . ?
O1 Ce1 C3 85.89(19) . . ?
O1 Ce1 C4 115.74(19) . . ?
O1 Ce1 C5 129.7(2) . . ?
O1 Ce1 C6 111.2(2) . . ?
O4 Ce1 K1 71.76(13) . . ?
O4 Ce1 K2 46.29(13) . . ?
O4 Ce1 O1 106.3(2) . . ?
O4 Ce1 O7 88.44(18) . . ?
O4 Ce1 O10 108.69(19) . . ?
O4 Ce1 C1 129.6(2) . . ?
O4 Ce1 C2 105.6(2) . . ?
O4 Ce1 C3 77.7(2) . . ?
O4 Ce1 C4 72.4(2) . . ?
O4 Ce1 C5 92.7(2) . . ?
O4 Ce1 C6 123.4(2) . . ?
O7 Ce1 K1 157.97(14) . . ?
O7 Ce1 K2 46.01(13) . . ?
O7 Ce1 O1 148.74(18) . . ?
O7 Ce1 O10 71.83(17) . . ?
O7 Ce1 C1 111.4(2) . . ?
O7 Ce1 C2 132.4(2) . . ?
O7 Ce1 C3 124.67(19) . . ?
O7 Ce1 C4 94.80(19) . . ?
O7 Ce1 C5 75.3(2) . . ?
O7 Ce1 C6 80.8(2) . . ?
O10 Ce1 K1 104.85(13) . . ?
O10 Ce1 K2 103.47(13) . . ?
O10 Ce1 C1 121.4(2) . . ?
O10 Ce1 C2 138.3(2) . . ?
O10 Ce1 C3 163.09(18) . . ?
O10 Ce1 C4 166.41(19) . . ?
O10 Ce1 C5 139.8(2) . . ?
C1 Ce1 K1 89.20(17) . . ?
C1 Ce1 K2 119.92(16) . . ?
C1 Ce1 C2 28.3(2) . . ?
C1 Ce1 C3 52.6(2) . . ?
C1 Ce1 C4 60.5(2) . . ?
C1 Ce1 C5 52.7(2) . . ?
C2 Ce1 K1 64.62(16) . . ?
C2 Ce1 K2 117.32(15) . . ?
C3 Ce1 K1 61.54(15) . . ?
C3 Ce1 K2 92.26(14) . . ?
C3 Ce1 C2 28.9(2) . . ?
C3 Ce1 C4 29.9(2) . . ?
C3 Ce1 C5 52.7(2) . . ?
C4 Ce1 K1 88.44(16) . . ?
C4 Ce1 K2 67.07(15) . . ?
C4 Ce1 C2 50.3(2) . . ?
C5 Ce1 K1 114.21(17) . . ?
C5 Ce1 K2 67.19(17) . . ?
C5 Ce1 C2 59.2(2) . . ?
C5 Ce1 C4 28.5(2) . . ?
C6 Ce1 K1 117.91(17) . . ?
C6 Ce1 K2 93.07(17) . . ?
C6 Ce1 O10 119.6(2) . . ?
C6 Ce1 C1 31.6(2) . . ?
C6 Ce1 C2 53.3(2) . . ?
C6 Ce1 C3 64.7(2) . . ?
C6 Ce1 C4 53.7(2) . . ?
C6 Ce1 C5 30.9(2) . . ?
Si1 K1 Ce1 55.78(4) . . ?
Si1 K1 C28 134.06(17) . . ?
O1 K1 Ce1 32.67(11) . . ?
O1 K1 Si1 27.30(12) . . ?
O1 K1 O3 55.66(16) . . ?
O1 K1 C24 84.60(19) . . ?
O1 K1 C25 99.0(2) . . ?
O1 K1 C26 124.0(2) . . ?
O1 K1 C28 120.90(19) . . ?
O1 K1 C29 97.46(19) . . ?
O3 K1 Ce1 79.78(11) . . ?
O3 K1 Si1 28.68(12) . . ?
O3 K1 C24 92.3(2) . . ?
O3 K1 C25 81.4(2) . . ?
O3 K1 C26 95.8(2) . . ?
O3 K1 C28 130.6(2) . . ?
O3 K1 C29 118.4(2) . . ?
O11 K1 Ce1 147.44(17) . . ?
O11 K1 Si1 117.34(17) . . ?
O11 K1 O1 126.4(2) . . ?
O11 K1 O3 106.8(2) . . ?
O11 K1 C24 148.9(2) . . ?
O11 K1 C25 130.5(2) . . ?
O11 K1 C26 106.5(2) . . ?
O11 K1 C28 108.2(2) . . ?
O11 K1 C29 130.0(2) . . ?
C24 K1 Ce1 58.83(14) . . ?
C24 K1 Si1 91.20(17) . . ?
C24 K1 C26 45.8(2) . . ?
C24 K1 C28 43.0(2) . . ?
C24 K1 C29 26.2(2) . . ?
C25 K1 Ce1 81.71(17) . . ?
C25 K1 Si1 93.38(19) . . ?
C25 K1 C24 27.5(2) . . ?
C25 K1 C26 25.0(2) . . ?
C25 K1 C28 49.3(2) . . ?
C25 K1 C29 45.9(2) . . ?
C26 K1 Ce1 104.36(16) . . ?
C26 K1 Si1 114.9(2) . . ?
C26 K1 C28 41.0(2) . . ?
C26 K1 C29 51.2(2) . . ?
C28 K1 Ce1 88.74(14) . . ?
C29 K1 Ce1 65.59(15) . . ?
C29 K1 Si1 112.56(17) . . ?
C29 K1 C28 23.5(2) . . ?
Si2 K2 Ce1 61.66(5) . . ?
Si2 K2 C41 93.66(16) . . ?
Si3 K2 Ce1 60.99(5) . . ?
Si3 K2 Si2 121.28(8) . . ?
Si3 K2 C41 51.46(15) . . ?
O4 K2 Ce1 38.21(12) . . ?
O4 K2 Si2 27.99(12) . . ?
O4 K2 Si3 98.94(13) . . ?
O4 K2 C41 91.89(19) . . ?
O4 K2 C46 108.72(19) . . ?
O6 K2 Ce1 85.62(12) . . ?
O6 K2 Si2 29.00(13) . . ?
O6 K2 Si3 135.66(15) . . ?
O6 K2 O4 56.75(17) . . ?
O6 K2 O7 123.49(17) . . ?
O6 K2 O12 100.3(2) . . ?
O6 K2 C41 89.7(2) . . ?
O6 K2 C46 114.0(2) . . ?
O7 K2 Ce1 38.31(10) . . ?
O7 K2 Si2 99.58(12) . . ?
O7 K2 Si3 28.06(12) . . ?
O7 K2 O4 73.57(16) . . ?
O7 K2 C41 65.14(19) . . ?
O7 K2 C46 56.5(2) . . ?
O12 K2 Ce1 151.2(2) . . ?
O12 K2 Si2 112.84(19) . . ?
O12 K2 Si3 123.21(19) . . ?
O12 K2 O4 124.5(2) . . ?
O12 K2 O7 131.3(2) . . ?
O12 K2 C41 141.7(2) . . ?
O12 K2 C46 126.5(2) . . ?
C41 K2 Ce1 65.63(14) . . ?
C46 K2 Ce1 74.18(15) . . ?
C46 K2 Si2 117.05(16) . . ?
C46 K2 Si3 33.26(16) . . ?
C46 K2 C41 24.7(2) . . ?
O1 Si1 K1 52.5(2) . . ?
O1 Si1 O2 113.2(3) . . ?
O1 Si1 O3 105.0(3) . . ?
O1 Si1 C12 115.8(3) . . ?
O2 Si1 K1 117.9(3) . . ?
O2 Si1 O3 108.3(3) . . ?
O2 Si1 C12 102.4(3) . . ?
O3 Si1 K1 53.3(2) . . ?
O3 Si1 C12 112.2(3) . . ?
C12 Si1 K1 139.5(2) . . ?
O4 Si2 K2 53.9(2) . . ?
O4 Si2 O5 114.3(3) . . ?
O4 Si2 O6 104.9(3) . . ?
O4 Si2 C29 112.4(3) . . ?
O5 Si2 K2 114.5(2) . . ?
O5 Si2 O6 102.6(3) . . ?
O5 Si2 C29 107.5(4) . . ?
O6 Si2 K2 51.6(2) . . ?
O6 Si2 C29 114.9(4) . . ?
C29 Si2 K2 137.7(3) . . ?
O7 Si3 K2 53.6(2) . . ?
O7 Si3 O8 112.7(3) . . ?
O7 Si3 O9 111.3(3) . . ?
O7 Si3 C46 109.1(3) . . ?
O8 Si3 K2 87.2(3) . . ?
O8 Si3 C46 101.0(3) . . ?
O9 Si3 K2 162.3(2) . . ?
O9 Si3 O8 108.9(3) . . ?
O9 Si3 C46 113.5(4) . . ?
C46 Si3 K2 68.9(3) . . ?
Ce1 O1 K1 108.4(2) . . ?
Si1 O1 Ce1 130.1(3) . . ?
Si1 O1 K1 100.2(3) . . ?
C13 O2 Si1 132.0(6) . . ?
Si1 O3 K1 98.1(3) . . ?
C17 O3 K1 125.1(5) . . ?
C17 O3 Si1 133.9(5) . . ?
Ce1 O4 K2 95.50(19) . . ?
Si2 O4 Ce1 136.9(3) . . ?
Si2 O4 K2 98.1(3) . . ?
C30 O5 Si2 132.9(6) . . ?
Si2 O6 K2 99.4(3) . . ?
C34 O6 K2 126.3(5) . . ?
C34 O6 Si2 133.0(5) . . ?
Ce1 O7 K2 95.69(17) . . ?
Si3 O7 Ce1 133.3(3) . . ?
Si3 O7 K2 98.3(2) . . ?
C47 O8 Si3 134.3(5) . . ?
C51 O9 Si3 136.3(6) . . ?
C55 O10 Ce1 117.8(5) . . ?
C57 O10 Ce1 118.1(5) . . ?
C57 O10 C55 113.0(7) . . ?
C59 O11 K1 115.9(6) . . ?
C61 O11 K1 127.9(6) . . ?
C61 O11 C59 112.9(9) . . ?
C63 O12 K2 124.9(7) . . ?
C63 O12 C65 99.9(12) . . ?
C63 O12 C67 127.9(18) . . ?
C65 O12 K2 135.0(10) . . ?
C67 O12 K2 103.9(16) . . ?
C2 C1 Ce1 81.7(5) . . ?
C2 C1 C6 121.3(7) . . ?
C2 C1 C7 119.9(7) . . ?
C6 C1 Ce1 69.5(4) . . ?
C6 C1 C7 118.7(7) . . ?
C7 C1 Ce1 115.9(5) . . ?
Ce1 C2 H2 118.1 . . ?
C1 C2 Ce1 70.0(4) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 121.9(7) . . ?
C3 C2 Ce1 71.9(4) . . ?
C3 C2 H2 118.1 . . ?
C2 C3 Ce1 79.3(4) . . ?
C2 C3 C4 115.5(7) . . ?
C2 C3 C24 122.1(7) . . ?
C4 C3 Ce1 76.3(4) . . ?
C24 C3 Ce1 117.8(5) . . ?
C24 C3 C4 122.1(7) . . ?
Ce1 C4 H4 118.7 . . ?
C3 C4 Ce1 73.8(4) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 Ce1 75.3(5) . . ?
C5 C4 C3 122.3(7) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 Ce1 76.1(5) . . ?
C4 C5 C6 120.0(7) . . ?
C4 C5 C41 117.0(7) . . ?
C6 C5 Ce1 67.0(4) . . ?
C6 C5 C41 123.0(8) . . ?
C41 C5 Ce1 126.7(5) . . ?
Ce1 C6 H6 121.3 . . ?
C1 C6 Ce1 78.9(5) . . ?
C1 C6 H6 121.3 . . ?
C5 C6 Ce1 82.1(5) . . ?
C5 C6 C1 115.4(7) . . ?
C5 C6 H6 121.3 . . ?
C8 C7 C1 117.5(7) . . ?
C8 C7 C12 120.3(8) . . ?
C12 C7 C1 122.0(8) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(9) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(9) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 121.2 . . ?
C9 C10 C11 117.6(9) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 H11 117.9 . . ?
C12 C11 C10 124.2(9) . . ?
C12 C11 H11 117.9 . . ?
C7 C12 Si1 127.2(6) . . ?
C11 C12 Si1 116.4(7) . . ?
C11 C12 C7 116.1(8) . . ?
O2 C13 C14 108.1(7) . . ?
O2 C13 C15 106.1(8) . . ?
O2 C13 C16 111.9(8) . . ?
C15 C13 C14 108.2(8) . . ?
C16 C13 C14 110.2(9) . . ?
C16 C13 C15 112.2(8) . . ?
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 112.1(8) . . ?
O3 C17 C19 107.9(7) . . ?
O3 C17 C20 106.3(7) . . ?
O3 C17 C21 99(2) . . ?
O3 C17 C22 113(2) . . ?
O3 C17 C23 111(2) . . ?
C18 C17 C19 111.1(8) . . ?
C18 C17 C20 111.0(8) . . ?
C20 C17 C19 108.2(7) . . ?
C22 C17 C21 109.0(15) . . ?
C23 C17 C21 111.0(15) . . ?
C23 C17 C22 112.2(15) . . ?
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 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C24 K1 107.8(5) . . ?
C3 C24 C25 118.4(8) . . ?
C3 C24 C29 125.4(7) . . ?
C25 C24 K1 73.6(5) . . ?
C25 C24 C29 116.2(7) . . ?
C29 C24 K1 84.6(5) . . ?
K1 C25 H25 103.3 . . ?
C24 C25 K1 78.9(5) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 K1 88.3(6) . . ?
C26 C25 C24 122.2(8) . . ?
C26 C25 H25 118.9 . . ?
K1 C26 H26 114.2 . . ?
C25 C26 K1 66.6(5) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(8) . . ?
C27 C26 K1 89.7(6) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 121.4 . . ?
C28 C27 C26 117.1(9) . . ?
C28 C27 H27 121.4 . . ?
K1 C28 H28 125.2 . . ?
C27 C28 K1 80.1(6) . . ?
C27 C28 H28 117.7 . . ?
C27 C28 C29 124.6(9) . . ?
C29 C28 K1 68.6(5) . . ?
C29 C28 H28 117.7 . . ?
Si2 C29 K1 106.3(3) . . ?
C24 C29 K1 69.1(5) . . ?
C24 C29 Si2 124.0(6) . . ?
C28 C29 K1 87.9(5) . . ?
C28 C29 Si2 117.2(7) . . ?
C28 C29 C24 118.3(7) . . ?
O5 C30 C31 111.4(7) . . ?
O5 C30 C32 106.6(7) . . ?
O5 C30 C33 109.1(8) . . ?
C31 C30 C32 109.1(8) . . ?
C31 C30 C33 110.4(8) . . ?
C33 C30 C32 110.1(8) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 C35 117.0(11) . . ?
O6 C34 C36 99.6(11) . . ?
O6 C34 C37 108.8(12) . . ?
O6 C34 C38 104.0(10) . . ?
O6 C34 C39 115.5(10) . . ?
O6 C34 C40 109.0(10) . . ?
C35 C34 C36 108.5(11) . . ?
C35 C34 C37 113.5(11) . . ?
C37 C34 C36 108.3(11) . . ?
C39 C34 C38 108.2(10) . . ?
C39 C34 C40 112.1(10) . . ?
C40 C34 C38 107.5(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C41 K2 92.2(5) . . ?
C42 C41 K2 105.5(6) . . ?
C42 C41 C5 117.3(8) . . ?
C42 C41 C46 118.6(8) . . ?
C46 C41 K2 71.1(5) . . ?
C46 C41 C5 124.0(7) . . ?
C41 C42 H42 118.3 . . ?
C43 C42 C41 123.4(9) . . ?
C43 C42 H42 118.3 . . ?
C42 C43 H43 120.7 . . ?
C42 C43 C44 118.6(9) . . ?
C44 C43 H43 120.7 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(8) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 118.4 . . ?
C44 C45 C46 123.2(9) . . ?
C46 C45 H45 118.4 . . ?
Si3 C46 K2 77.8(3) . . ?
C41 C46 K2 84.2(5) . . ?
C41 C46 Si3 124.0(6) . . ?
C45 C46 K2 98.9(6) . . ?
C45 C46 Si3 118.6(7) . . ?
C45 C46 C41 116.4(8) . . ?
O8 C47 C48 108.9(8) . . ?
O8 C47 C49 105.5(8) . . ?
O8 C47 C50 110.9(8) . . ?
C48 C47 C49 110.9(9) . . ?
C48 C47 C50 110.3(9) . . ?
C49 C47 C50 110.1(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 C52 111.2(7) . . ?
O9 C51 C53 109.5(8) . . ?
O9 C51 C54 106.4(8) . . ?
C52 C51 C54 110.5(9) . . ?
C53 C51 C52 109.2(8) . . ?
C53 C51 C54 109.9(8) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O10 C55 H55A 109.8 . . ?
O10 C55 H55B 109.8 . . ?
O10 C55 C56 109.4(7) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.8 . . ?
C56 C55 H55B 109.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O10 C57 H57A 109.8 . . ?
O10 C57 H57B 109.8 . . ?
O10 C57 C58 109.2(8) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O11 C59 H59A 108.4 . . ?
O11 C59 H59B 108.4 . . ?
O11 C59 C60 115.4(10) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.4 . . ?
C60 C59 H59B 108.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O11 C61 H61A 109.6 . . ?
O11 C61 H61B 109.6 . . ?
O11 C61 C62 110.3(9) . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 H61A 109.6 . . ?
C62 C61 H61B 109.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O12 C63 H63A 109.8 . . ?
O12 C63 H63B 109.8 . . ?
O12 C63 C64 109.3(9) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O12 C65 H65A 110.8 . . ?
O12 C65 H65B 110.8 . . ?
H65A C65 H65B 108.9 . . ?
C66 C65 O12 104.5(19) . . ?
C66 C65 H65A 110.8 . . ?
C66 C65 H65B 110.8 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O12 C67 H67A 110.6 . . ?
O12 C67 H67B 110.6 . . ?
O12 C67 C68 106(2) . . ?
H67A C67 H67B 108.7 . . ?
C68 C67 H67A 110.6 . . ?
C68 C67 H67B 110.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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 O10 C55 C56 -38.4(8) . . . . ?
Ce1 O10 C57 C58 42.1(9) . . . . ?
Ce1 C1 C2 C3 51.9(7) . . . . ?
Ce1 C1 C6 C5 -75.7(6) . . . . ?
Ce1 C1 C7 C8 -124.5(7) . . . . ?
Ce1 C1 C7 C12 50.6(9) . . . . ?
Ce1 C2 C3 C4 69.0(6) . . . . ?
Ce1 C2 C3 C24 -116.2(8) . . . . ?
Ce1 C3 C4 C5 60.3(7) . . . . ?
Ce1 C3 C24 K1 -42.2(6) . . . . ?
Ce1 C3 C24 C25 -122.8(7) . . . . ?
Ce1 C3 C24 C29 54.0(10) . . . . ?
Ce1 C4 C5 C6 52.6(7) . . . . ?
Ce1 C4 C5 C41 -124.4(7) . . . . ?
Ce1 C5 C6 C1 73.7(6) . . . . ?
Ce1 C5 C41 K2 -31.0(7) . . . . ?
Ce1 C5 C41 C42 -139.7(7) . . . . ?
Ce1 C5 C41 C46 37.5(12) . . . . ?
K1 Si1 O1 Ce1 -124.9(4) . . . . ?
K1 Si1 O2 C13 -38.2(7) . . . . ?
K1 Si1 O3 C17 -160.4(8) . . . . ?
K1 O3 C17 C18 162.6(7) . . . . ?
K1 O3 C17 C19 -74.7(8) . . . . ?
K1 O3 C17 C20 41.2(9) . . . . ?
K1 O3 C17 C21 115.5(17) . . . . ?
K1 O3 C17 C22 -129.0(19) . . . . ?
K1 O3 C17 C23 -1.5(19) . . . . ?
K1 O11 C59 C60 -127.5(9) . . . . ?
K1 O11 C61 C62 17.4(13) . . . . ?
K1 C24 C25 C26 80.9(9) . . . . ?
K1 C24 C29 Si2 96.0(6) . . . . ?
K1 C24 C29 C28 -75.6(7) . . . . ?
K1 C25 C26 C27 74.4(9) . . . . ?
K1 C26 C27 C28 60.8(9) . . . . ?
K1 C28 C29 Si2 -107.2(6) . . . . ?
K1 C28 C29 C24 64.9(7) . . . . ?
K2 Si2 O4 Ce1 -107.1(5) . . . . ?
K2 Si2 O5 C30 -92.4(7) . . . . ?
K2 Si2 O6 C34 -166.9(9) . . . . ?
K2 Si2 C29 K1 103.8(4) . . . . ?
K2 Si2 C29 C24 28.3(10) . . . . ?
K2 Si2 C29 C28 -160.0(5) . . . . ?
K2 Si3 O7 Ce1 106.0(4) . . . . ?
K2 Si3 O8 C47 90.9(9) . . . . ?
K2 Si3 O9 C51 141.2(7) . . . . ?
K2 Si3 C46 C41 -74.3(8) . . . . ?
K2 Si3 C46 C45 93.5(8) . . . . ?
K2 O6 C34 C35 176.6(12) . . . . ?
K2 O6 C34 C36 -66.9(11) . . . . ?
K2 O6 C34 C37 46.3(13) . . . . ?
K2 O6 C34 C38 118.6(10) . . . . ?
K2 O6 C34 C39 -123.0(10) . . . . ?
K2 O6 C34 C40 4.2(12) . . . . ?
K2 O12 C63 C64 0.4(16) . . . . ?
K2 O12 C65 C66 15(3) . . . . ?
K2 O12 C67 C68 -126(3) . . . . ?
K2 C41 C42 C43 75.9(11) . . . . ?
K2 C41 C46 Si3 71.1(6) . . . . ?
K2 C41 C46 C45 -97.0(8) . . . . ?
Si1 O2 C13 C14 -76.2(10) . . . . ?
Si1 O2 C13 C15 167.9(7) . . . . ?
Si1 O2 C13 C16 45.3(10) . . . . ?
Si1 O3 C17 C18 -41.4(11) . . . . ?
Si1 O3 C17 C19 81.3(9) . . . . ?
Si1 O3 C17 C20 -162.8(7) . . . . ?
Si1 O3 C17 C21 -88.5(18) . . . . ?
Si1 O3 C17 C22 27(2) . . . . ?
Si1 O3 C17 C23 154.5(18) . . . . ?
Si2 O5 C30 C31 -43.0(10) . . . . ?
Si2 O5 C30 C32 -161.9(6) . . . . ?
Si2 O5 C30 C33 79.2(9) . . . . ?
Si2 O6 C34 C35 -19.5(15) . . . . ?
Si2 O6 C34 C36 97.0(12) . . . . ?
Si2 O6 C34 C37 -149.7(12) . . . . ?
Si2 O6 C34 C38 -77.5(11) . . . . ?
Si2 O6 C34 C39 40.9(13) . . . . ?
Si2 O6 C34 C40 168.1(10) . . . . ?
Si3 O8 C47 C48 -71.6(11) . . . . ?
Si3 O8 C47 C49 169.2(8) . . . . ?
Si3 O8 C47 C50 50.0(12) . . . . ?
Si3 O9 C51 C52 -46.5(11) . . . . ?
Si3 O9 C51 C53 74.3(11) . . . . ?
Si3 O9 C51 C54 -166.9(7) . . . . ?
O1 Si1 O2 C13 20.3(8) . . . . ?
O1 Si1 O3 K1 -9.5(3) . . . . ?
O1 Si1 O3 C17 -169.9(7) . . . . ?
O2 Si1 O1 Ce1 126.9(4) . . . . ?
O2 Si1 O1 K1 -108.3(3) . . . . ?
O2 Si1 O3 K1 111.7(3) . . . . ?
O2 Si1 O3 C17 -48.7(8) . . . . ?
O3 Si1 O1 Ce1 -115.3(4) . . . . ?
O3 Si1 O1 K1 9.6(3) . . . . ?
O3 Si1 O2 C13 -95.6(7) . . . . ?
O4 Si2 O5 C30 -32.7(8) . . . . ?
O4 Si2 O6 K2 -8.4(3) . . . . ?
O4 Si2 O6 C34 -175.3(8) . . . . ?
O4 Si2 C29 K1 43.4(4) . . . . ?
O4 Si2 C29 C24 -32.1(8) . . . . ?
O4 Si2 C29 C28 139.6(7) . . . . ?
O5 Si2 O4 Ce1 149.3(4) . . . . ?
O5 Si2 O4 K2 -103.5(3) . . . . ?
O5 Si2 O6 K2 111.4(3) . . . . ?
O5 Si2 O6 C34 -55.5(8) . . . . ?
O5 Si2 C29 K1 -83.2(4) . . . . ?
O5 Si2 C29 C24 -158.7(7) . . . . ?
O5 Si2 C29 C28 13.0(8) . . . . ?
O6 Si2 O4 Ce1 -99.0(5) . . . . ?
O6 Si2 O4 K2 8.1(3) . . . . ?
O6 Si2 O5 C30 -145.8(7) . . . . ?
O6 Si2 C29 K1 163.3(3) . . . . ?
O6 Si2 C29 C24 87.8(8) . . . . ?
O6 Si2 C29 C28 -100.5(7) . . . . ?
O7 Si3 O8 C47 42.5(10) . . . . ?
O7 Si3 O9 C51 170.6(7) . . . . ?
O7 Si3 C46 K2 36.3(3) . . . . ?
O7 Si3 C46 C41 -38.0(9) . . . . ?
O7 Si3 C46 C45 129.9(8) . . . . ?
O8 Si3 O7 Ce1 174.0(4) . . . . ?
O8 Si3 O7 K2 68.0(3) . . . . ?
O8 Si3 O9 C51 -64.6(9) . . . . ?
O8 Si3 C46 K2 -82.6(3) . . . . ?
O8 Si3 C46 C41 -156.9(8) . . . . ?
O8 Si3 C46 C45 11.0(9) . . . . ?
O9 Si3 O7 Ce1 -63.3(5) . . . . ?
O9 Si3 O7 K2 -169.3(3) . . . . ?
O9 Si3 O8 C47 -81.5(9) . . . . ?
O9 Si3 C46 K2 161.0(2) . . . . ?
O9 Si3 C46 C41 86.7(8) . . . . ?
O9 Si3 C46 C45 -105.4(8) . . . . ?
C1 C2 C3 Ce1 -51.0(7) . . . . ?
C1 C2 C3 C4 18.0(11) . . . . ?
C1 C2 C3 C24 -167.3(8) . . . . ?
C1 C7 C8 C9 177.5(8) . . . . ?
C1 C7 C12 Si1 -3.1(11) . . . . ?
C1 C7 C12 C11 -176.1(7) . . . . ?
C2 C1 C6 Ce1 66.0(7) . . . . ?
C2 C1 C6 C5 -9.6(11) . . . . ?
C2 C1 C7 C8 140.1(8) . . . . ?
C2 C1 C7 C12 -44.8(11) . . . . ?
C2 C3 C4 Ce1 -70.8(6) . . . . ?
C2 C3 C4 C5 -10.5(11) . . . . ?
C2 C3 C24 K1 52.5(8) . . . . ?
C2 C3 C24 C25 -28.1(12) . . . . ?
C2 C3 C24 C29 148.7(8) . . . . ?
C3 C4 C5 Ce1 -59.5(7) . . . . ?
C3 C4 C5 C6 -6.9(12) . . . . ?
C3 C4 C5 C41 176.1(7) . . . . ?
C3 C24 C25 K1 101.8(7) . . . . ?
C3 C24 C25 C26 -177.4(8) . . . . ?
C3 C24 C29 K1 -108.1(8) . . . . ?
C3 C24 C29 Si2 -12.1(12) . . . . ?
C3 C24 C29 C28 176.3(8) . . . . ?
C4 C3 C24 K1 -133.1(7) . . . . ?
C4 C3 C24 C25 146.3(8) . . . . ?
C4 C3 C24 C29 -36.9(13) . . . . ?
C4 C5 C6 Ce1 -57.0(7) . . . . ?
C4 C5 C6 C1 16.7(11) . . . . ?
C4 C5 C41 K2 61.5(7) . . . . ?
C4 C5 C41 C42 -47.2(12) . . . . ?
C4 C5 C41 C46 130.1(9) . . . . ?
C5 C41 C42 C43 176.7(10) . . . . ?
C5 C41 C46 K2 -79.5(9) . . . . ?
C5 C41 C46 Si3 -8.4(13) . . . . ?
C5 C41 C46 C45 -176.5(9) . . . . ?
C6 C1 C2 Ce1 -59.9(7) . . . . ?
C6 C1 C2 C3 -8.0(12) . . . . ?
C6 C1 C7 C8 -44.8(11) . . . . ?
C6 C1 C7 C12 130.4(8) . . . . ?
C6 C5 C41 K2 -115.5(7) . . . . ?
C6 C5 C41 C42 135.9(9) . . . . ?
C6 C5 C41 C46 -46.9(13) . . . . ?
C7 C1 C2 Ce1 115.2(7) . . . . ?
C7 C1 C2 C3 167.0(7) . . . . ?
C7 C1 C6 Ce1 -109.1(7) . . . . ?
C7 C1 C6 C5 175.3(7) . . . . ?
C7 C8 C9 C10 -0.9(14) . . . . ?
C8 C7 C12 Si1 171.9(6) . . . . ?
C8 C7 C12 C11 -1.1(11) . . . . ?
C8 C9 C10 C11 -1.4(15) . . . . ?
C9 C10 C11 C12 2.6(15) . . . . ?
C10 C11 C12 Si1 -175.1(8) . . . . ?
C10 C11 C12 C7 -1.4(13) . . . . ?
C12 Si1 O1 Ce1 9.0(5) . . . . ?
C12 Si1 O1 K1 133.9(3) . . . . ?
C12 Si1 O2 C13 145.7(7) . . . . ?
C12 Si1 O3 K1 -136.1(3) . . . . ?
C12 Si1 O3 C17 63.6(8) . . . . ?
C12 C7 C8 C9 2.3(13) . . . . ?
C24 C3 C4 Ce1 114.5(8) . . . . ?
C24 C3 C4 C5 174.8(8) . . . . ?
C24 C25 C26 K1 -75.8(8) . . . . ?
C24 C25 C26 C27 -1.4(15) . . . . ?
C25 C24 C29 K1 68.8(7) . . . . ?
C25 C24 C29 Si2 164.8(6) . . . . ?
C25 C24 C29 C28 -6.8(12) . . . . ?
C25 C26 C27 C28 -1.4(15) . . . . ?
C26 C27 C28 K1 -55.5(8) . . . . ?
C26 C27 C28 C29 -0.2(15) . . . . ?
C27 C28 C29 K1 -60.4(9) . . . . ?
C27 C28 C29 Si2 -167.7(8) . . . . ?
C27 C28 C29 C24 4.5(14) . . . . ?
C29 Si2 O4 Ce1 26.5(6) . . . . ?
C29 Si2 O4 K2 133.6(3) . . . . ?
C29 Si2 O5 C30 92.7(7) . . . . ?
C29 Si2 O6 K2 -132.3(4) . . . . ?
C29 Si2 O6 C34 60.8(9) . . . . ?
C29 C24 C25 K1 -75.3(7) . . . . ?
C29 C24 C25 C26 5.5(13) . . . . ?
C41 C5 C6 Ce1 119.9(8) . . . . ?
C41 C5 C6 C1 -166.4(8) . . . . ?
C41 C42 C43 C44 -0.2(17) . . . . ?
C42 C41 C46 K2 97.7(8) . . . . ?
C42 C41 C46 Si3 168.8(7) . . . . ?
C42 C41 C46 C45 0.7(14) . . . . ?
C42 C43 C44 C45 1.1(18) . . . . ?
C43 C44 C45 C46 -1.2(18) . . . . ?
C44 C45 C46 K2 -87.7(11) . . . . ?
C44 C45 C46 Si3 -168.5(9) . . . . ?
C44 C45 C46 C41 0.2(15) . . . . ?
C46 Si3 O7 Ce1 62.7(5) . . . . ?
C46 Si3 O7 K2 -43.3(4) . . . . ?
C46 Si3 O8 C47 158.8(9) . . . . ?
C46 Si3 O9 C51 47.1(9) . . . . ?
C46 C41 C42 C43 -0.7(16) . . . . ?
C55 O10 C57 C58 -174.7(8) . . . . ?
C57 O10 C55 C56 178.3(7) . . . . ?
C59 O11 C61 C62 175.5(9) . . . . ?
C61 O11 C59 C60 71.5(13) . . . . ?
C63 O12 C65 C66 -169(2) . . . . ?
C63 O12 C67 C68 74(3) . . . . ?
C65 O12 C63 C64 -175.7(16) . . . . ?
C67 O12 C63 C64 157(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 80 electrons were 
found in a volume of 410Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.4[C7H8] per Asymmetric Unit 
which account for 80 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 0.500 0.500 205.1 39.8 '0.8 toluene'
2 0.500 0.000 0.000 205.1 39.8 '0.8 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-11-16
_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 2.059
_oxdiff_exptl_absorpt_empirical_full_min 0.511
####################################################################### 
# 
# 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_ah478
_database_code_depnum_ccdc_archive 'CCDC 2239284'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H69 Ce Cl O9 Si3'
_chemical_formula_sum            'C48 H69 Ce Cl O9 Si3'
_chemical_formula_weight         1049.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C58.5 H80.5 O9 Si3 Cl1 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'
Cl Cl 0.3639 0.7018 '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                   13.2982(5)
_cell_length_b                   13.6413(4)
_cell_length_c                   17.7827(6)
_cell_angle_alpha                86.910(3)
_cell_angle_beta                 69.976(3)
_cell_angle_gamma                85.916(3)
_cell_volume                     3021.68(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.1950
_cell_measurement_theta_min      3.4920
_shelx_estimated_absorpt_T_max   0.515
_shelx_estimated_absorpt_T_min   0.271
_exptl_absorpt_coefficient_mu    7.145
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.343
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.71a (Rigaku Oxford Diffraction, 2022)
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 yellow'
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0700
1 0 2 0.0537
0 -1 2 0.0696
-1 -2 2 0.0712
2 1 2 0.0566
0 1 -2 0.1002
-2 -1 -2 0.0603
2 -1 2 0.0411
-1 -2 0 0.0565
1 2 0 0.0852
-2 1 -2 0.0719
1 -1 0 0.0809
9 1 3 0.0515
-2 -1 -1 0.0624
-1 1 0 0.1057
6 -3 -4 0.1027
0 1 1 0.0984
1 2 2 0.0833
-6 3 -10 0.0566
2 3 11 0.0748
6 5 8 0.0594
4 -1 11 0.0513
1 0 1 0.0383

_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.107
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
-1.0007 -1.0024 -0.0013 0.0187 0.0538 -0.1528
0.9963 0.0006 1.9982 0.0304 0.1528 0.0971
-0.0044 -1.0018 1.9969 0.0490 0.2066 -0.0557
-1.0051 -2.0042 1.9956 0.0677 0.2604 -0.2084
1.9969 1.0031 1.9994 0.0117 0.0990 0.2498
0.0044 1.0018 -1.9969 -0.0490 -0.2066 0.0557
-1.9969 -1.0031 -1.9994 -0.0117 -0.0990 -0.2498
1.9926 -1.0014 1.9980 -0.1232 0.2270 0.1196
-1.0029 -2.0047 -0.0020 -0.0488 0.1178 -0.2179
1.0029 2.0047 0.0020 0.0488 -0.1178 0.2179
-1.9926 1.0014 -1.9980 0.1232 -0.2270 -0.1196
0.9963 -1.0020 -0.0002 -0.1536 0.0742 0.0225
8.5890 0.5309 2.8543 -0.5392 0.2574 0.8019
-1.9981 -1.0028 -1.0006 0.0465 -0.0277 -0.2451
-0.9963 1.0020 0.0002 0.1536 -0.0742 -0.0225
5.7587 -2.8940 -4.4668 -0.9521 -0.0753 0.2964
0.0011 1.0025 0.9995 0.1257 0.0073 0.0698
1.0006 2.0051 1.9996 0.1653 0.0248 0.2273
-5.5352 2.5538 -9.9038 0.0735 -0.9269 -0.3679
2.4873 2.6943 11.1475 0.6159 0.6492 0.4464
6.1460 5.1981 7.8931 0.2796 0.2940 0.9140
3.8254 -1.4419 11.1698 0.2228 0.9289 0.2960
0.9974 0.0004 0.9994 -0.0279 0.0815 0.0924

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22630
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.832
_diffrn_reflns_theta_min         3.250
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(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 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -14.00   1.00   10.00    --  -43.01 125.00-180.00   71
  2  ω   -117.00 -29.00   1.00   10.00    --  -43.01 -37.00 -60.00   88
  3  ω    -83.00 -49.00   1.00   10.00    --  -43.01 125.00   0.00   34
  4  ω   -115.00 -79.00   1.00   10.00    --  -43.01-142.00  23.00   36
  5  ω   -117.00 -19.00   1.00   10.00    --  -43.01 -37.00  30.00   98
  6  ω     68.00 109.00   1.00   40.00    --  103.49-111.00 -60.00   41
  7  ω    102.00 132.00   1.00   40.00    --  103.49 -30.00  60.00   30
  8  ω     30.00  99.00   1.00   40.00    --  103.49 -94.00-180.00   69
  9  ω    104.00 158.00   1.00   40.00    --  103.49 111.00 150.00   54
 10  ω     29.00  85.00   1.00   40.00    --  103.49 -30.00  60.00   56
 11  ω     30.00 113.00   1.00   40.00    --  103.49 -45.00-180.00   83
 12  ω     59.00  94.00   1.00   40.00    --  103.49 -94.00   0.00   35
 13  ω     34.00 107.00   1.00   40.00    --  103.49-111.00 120.00   73
 14  ω     79.00 166.00   1.00   40.00    --  103.49  30.00 -30.00   87
 15  ω    152.00 177.00   1.00   40.00    --  103.49 111.00-120.00   25
 16  ω    105.00 175.00   1.00   40.00    --  103.49 111.00-180.00   70
 17  ω     78.00 165.00   1.00   40.00    --  103.49  45.00-120.00   87
 18  ω     77.00 109.00   1.00   40.00    --  103.49-111.00-120.00   32
 19  ω     82.00 109.00   1.00   40.00    --  103.49-111.00  60.00   27
 20  ω     61.00 123.00   1.00   40.00    --  103.49 -45.00-120.00   62
;
_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      -0.0862919000
_diffrn_orient_matrix_UB_12      0.0674411000
_diffrn_orient_matrix_UB_13      0.0582021000
_diffrn_orient_matrix_UB_21      0.0101906000
_diffrn_orient_matrix_UB_22      -0.0639346000
_diffrn_orient_matrix_UB_23      0.0714135000
_diffrn_orient_matrix_UB_31      0.0877563000
_diffrn_orient_matrix_UB_32      0.0647750000
_diffrn_orient_matrix_UB_33      0.0048073000
_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                9353
_reflns_number_total             11626
_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 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.71a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.71a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.585
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.110
_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     701
_refine_ls_number_reflns         11626
_refine_ls_number_restraints     915
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.014
_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)+(0.1068P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1636
_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
 C59-C54 \\sim C58-C54 \\sim C60-C54 \\sim C55-C54 \\sim C56-C54 \\sim C57-C54
 with sigma of 0.02
 C59-C55 \\sim C57-C58 \\sim C60-C56
 with sigma of 0.02
 C22-C19 \\sim C19-C23
 with sigma of 0.02
 C19-C21 \\sim C17-C18 \\sim C17-C20 \\sim C21-C22 \\sim C23-C21
 with sigma of 0.02
 C19-C18 \\sim C20-C22 \\sim C23-C24
 with sigma of 0.02
 C17-C18 \\sim C21-C22 \\sim C23-C21 \\sim C24-C21 \\sim C17-C20 \\sim C19-C17
 with sigma of 0.02
 O3-C17 \\sim O3-C21
 with sigma of 0.02
 C37-C31 \\sim C36-C31 \\sim C35-C31 \\sim C34-C31 \\sim C33-C31 \\sim C32-C31
 with sigma of 0.02
 C49-C48 \\sim C50-C48 \\sim C52-C48 \\sim C51-C48 \\sim C53-C48
 with sigma of 0.02
 C50-C52 \\sim C51-C53
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C50) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C52) \\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(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(1)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=1-FVAR(2)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 1-FVAR(3)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 FVAR(3)
 Sof(C21)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(4)
 Sof(C17)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(4)
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 1-FVAR(5)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=
 FVAR(5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C27(H27),
 C28(H28), C29(H29), C30(H30), C44(H44), C45(H45), C46(H46), C47(H47)
6.b 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), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_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 0.34433(2) 0.58033(2) 0.76902(2) 0.04505(11) Uani 1 1 d . . . . .
Cl1 Cl 0.26014(14) 0.61823(12) 0.91844(9) 0.0696(4) Uani 1 1 d . . . . .
Si1 Si 0.62458(13) 0.62107(11) 0.73474(9) 0.0527(3) Uani 1 1 d . . . . .
Si2 Si 0.26526(12) 0.32776(10) 0.77881(8) 0.0461(3) Uani 1 1 d . . . . .
Si05 Si 0.21022(13) 0.76769(11) 0.67716(10) 0.0567(4) Uani 1 1 d . . . . .
O1 O 0.4956(3) 0.6138(3) 0.7705(2) 0.0548(8) Uani 1 1 d . . . . .
O2 O 0.6615(3) 0.7145(3) 0.6735(2) 0.0574(8) Uani 1 1 d . . . . .
O3 O 0.6789(4) 0.6267(4) 0.8031(3) 0.0677(11) Uani 1 1 d D . . . .
O4 O 0.2856(3) 0.4387(3) 0.7963(2) 0.0533(8) Uani 1 1 d . . . . .
O5 O 0.3722(3) 0.2553(3) 0.7604(2) 0.0517(7) Uani 1 1 d . . . . .
O6 O 0.1710(3) 0.2788(3) 0.8514(2) 0.0560(8) Uani 1 1 d . . . . .
O7 O 0.2515(3) 0.6945(3) 0.7366(2) 0.0551(8) Uani 1 1 d . . . . .
O8 O 0.1317(3) 0.7174(3) 0.6404(3) 0.0632(9) Uani 1 1 d . . . . .
O9 O 0.1495(5) 0.8682(4) 0.7198(3) 0.0856(13) Uani 1 1 d . . . . .
C1 C 0.5319(4) 0.4959(3) 0.6209(3) 0.0406(8) Uani 1 1 d . . . . .
C2 C 0.4489(4) 0.4340(3) 0.6301(3) 0.0389(8) Uani 1 1 d . . . . .
H2 H 0.456259 0.367214 0.646324 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3551(4) 0.4684(3) 0.6159(3) 0.0380(8) Uani 1 1 d . . . . .
C4 C 0.3440(4) 0.5671(3) 0.5925(3) 0.0416(9) Uani 1 1 d . . . . .
H4 H 0.280377 0.591114 0.583096 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4272(4) 0.6317(3) 0.5827(3) 0.0406(8) Uani 1 1 d . . . . .
C6 C 0.5186(4) 0.5950(3) 0.5970(3) 0.0415(9) Uani 1 1 d . . . . .
H6 H 0.574536 0.637816 0.590408 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6332(4) 0.4585(4) 0.6317(3) 0.0458(9) Uani 1 1 d . . . . .
C8 C 0.6839(4) 0.5099(4) 0.6744(3) 0.0504(9) Uani 1 1 d . . . . .
C9 C 0.7832(5) 0.4702(5) 0.6757(5) 0.0691(15) Uani 1 1 d . . . . .
H9 H 0.818978 0.503400 0.703922 0.083 Uiso 1 1 calc R U . . .
C10 C 0.8308(6) 0.3859(5) 0.6382(6) 0.0798(18) Uani 1 1 d . . . . .
H10 H 0.898902 0.362110 0.639907 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7793(5) 0.3344(5) 0.5971(5) 0.0731(16) Uani 1 1 d . . . . .
H11 H 0.811631 0.275362 0.571127 0.088 Uiso 1 1 calc R U . . .
C12 C 0.6811(4) 0.3709(4) 0.5951(4) 0.0526(10) Uani 1 1 d . . . . .
H12 H 0.645069 0.335694 0.568231 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6438(6) 0.8211(5) 0.6812(5) 0.0732(14) Uani 1 1 d . . . . .
C14 C 0.5300(7) 0.8517(6) 0.6864(6) 0.090(2) Uani 1 1 d . . . . .
H14A H 0.515520 0.825911 0.640965 0.135 Uiso 1 1 calc R U . . .
H14B H 0.520873 0.923641 0.685039 0.135 Uiso 1 1 calc R U . . .
H14C H 0.479888 0.825419 0.736544 0.135 Uiso 1 1 calc R U . . .
C15 C 0.7185(7) 0.8626(6) 0.6015(6) 0.092(2) Uani 1 1 d . . . . .
H15A H 0.791762 0.834979 0.591971 0.139 Uiso 1 1 calc R U . . .
H15B H 0.717242 0.934354 0.603579 0.139 Uiso 1 1 calc R U . . .
H15C H 0.694454 0.845069 0.557953 0.139 Uiso 1 1 calc R U . . .
C16 C 0.6662(11) 0.8523(7) 0.7519(7) 0.122(3) Uani 1 1 d . U . . .
H16A H 0.609960 0.830766 0.800830 0.182 Uiso 1 1 calc R U . . .
H16B H 0.667864 0.924088 0.750416 0.182 Uiso 1 1 calc R U . . .
H16C H 0.735791 0.822669 0.751462 0.182 Uiso 1 1 calc R U . . .
C17 C 0.6414(9) 0.6051(10) 0.8890(6) 0.069(2) Uani 0.573(16) 1 d D U P A 1
C18 C 0.5469(11) 0.6703(12) 0.9364(8) 0.075(3) Uani 0.549(15) 1 d D U P A 1
H18A H 0.567118 0.738741 0.929945 0.113 Uiso 0.549(15) 1 calc R U P A 1
H18B H 0.525143 0.649980 0.993158 0.113 Uiso 0.549(15) 1 calc R U P A 1
H18C H 0.487083 0.664471 0.916899 0.113 Uiso 0.549(15) 1 calc R U P A 1
C19 C 0.7406(10) 0.6174(13) 0.9102(8) 0.085(4) Uani 0.573(16) 1 d D U P A 1
H19A H 0.801331 0.578871 0.874207 0.127 Uiso 0.573(16) 1 calc R U P A 1
H19B H 0.728052 0.594219 0.965670 0.127 Uiso 0.573(16) 1 calc R U P A 1
H19C H 0.756605 0.686957 0.904626 0.127 Uiso 0.573(16) 1 calc R U P A 1
C20 C 0.6155(16) 0.4981(12) 0.8988(12) 0.076(3) Uani 0.549(15) 1 d D U P A 1
H20A H 0.547626 0.491193 0.889945 0.113 Uiso 0.549(15) 1 calc R U P A 1
H20B H 0.609217 0.474166 0.953105 0.113 Uiso 0.549(15) 1 calc R U P A 1
H20C H 0.672943 0.459605 0.859763 0.113 Uiso 0.549(15) 1 calc R U P A 1
C21 C 0.6713(12) 0.5638(12) 0.8755(8) 0.070(3) Uani 0.427(16) 1 d D U P A 2
C22 C 0.6152(19) 0.6362(15) 0.9393(11) 0.093(4) Uani 0.451(15) 1 d D U P A 2
H22A H 0.658590 0.693363 0.932013 0.140 Uiso 0.451(15) 1 calc R U P A 2
H22B H 0.605369 0.604990 0.992115 0.140 Uiso 0.451(15) 1 calc R U P A 2
H22C H 0.545119 0.657355 0.935457 0.140 Uiso 0.451(15) 1 calc R U P A 2
C23 C 0.7789(12) 0.5298(16) 0.8821(11) 0.083(4) Uani 0.451(15) 1 d D U P A 2
H23A H 0.816757 0.484851 0.838970 0.125 Uiso 0.451(15) 1 calc R U P A 2
H23B H 0.768019 0.495782 0.933995 0.125 Uiso 0.451(15) 1 calc R U P A 2
H23C H 0.821615 0.586911 0.877612 0.125 Uiso 0.451(15) 1 calc R U P A 2
C24 C 0.6024(19) 0.4775(18) 0.8847(17) 0.079(4) Uani 0.427(16) 1 d D U P A 2
H24A H 0.530489 0.501380 0.886272 0.118 Uiso 0.427(16) 1 calc R U P A 2
H24B H 0.597423 0.440672 0.934657 0.118 Uiso 0.427(16) 1 calc R U P A 2
H24C H 0.634600 0.434311 0.839335 0.118 Uiso 0.427(16) 1 calc R U P A 2
C25 C 0.2698(4) 0.3998(3) 0.6204(3) 0.0413(9) Uani 1 1 d . . . . .
C26 C 0.2320(4) 0.3321(3) 0.6847(3) 0.0425(9) Uani 1 1 d . . . . .
C27 C 0.1567(4) 0.2670(4) 0.6796(3) 0.0511(11) Uani 1 1 d . . . . .
H27 H 0.128397 0.220943 0.722450 0.061 Uiso 1 1 calc R U . . .
C28 C 0.1229(4) 0.2686(4) 0.6138(4) 0.0529(11) Uani 1 1 d . . . . .
H28 H 0.073359 0.222939 0.611574 0.063 Uiso 1 1 calc R U . . .
C29 C 0.1608(5) 0.3357(4) 0.5521(4) 0.0551(12) Uani 1 1 d . . . . .
H29 H 0.137731 0.336726 0.507005 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2326(4) 0.4019(4) 0.5558(3) 0.0474(10) Uani 1 1 d . . . . .
H30 H 0.257122 0.449703 0.513652 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4355(5) 0.2157(4) 0.8077(4) 0.0639(12) Uani 1 1 d D U . . .
C32 C 0.432(2) 0.2665(17) 0.8792(12) 0.082(5) Uani 0.324(11) 1 d D U P B 2
H32A H 0.460451 0.331689 0.863430 0.123 Uiso 0.324(11) 1 calc R U P B 2
H32B H 0.475566 0.228181 0.906200 0.123 Uiso 0.324(11) 1 calc R U P B 2
H32C H 0.357731 0.273641 0.915628 0.123 Uiso 0.324(11) 1 calc R U P B 2
C33 C 0.4828(9) 0.3082(7) 0.8288(6) 0.066(2) Uani 0.676(11) 1 d D U P B 1
H33A H 0.522285 0.343919 0.779352 0.099 Uiso 0.676(11) 1 calc R U P B 1
H33B H 0.531441 0.287242 0.858117 0.099 Uiso 0.676(11) 1 calc R U P B 1
H33C H 0.424247 0.351355 0.862163 0.099 Uiso 0.676(11) 1 calc R U P B 1
C34 C 0.5490(14) 0.1903(19) 0.7489(14) 0.074(4) Uani 0.324(11) 1 d D U P B 2
H34A H 0.544121 0.150630 0.706072 0.111 Uiso 0.324(11) 1 calc R U P B 2
H34B H 0.591206 0.153064 0.777545 0.111 Uiso 0.324(11) 1 calc R U P B 2
H34C H 0.583825 0.251148 0.725669 0.111 Uiso 0.324(11) 1 calc R U P B 2
C35 C 0.5191(10) 0.1489(10) 0.7579(8) 0.077(2) Uani 0.676(11) 1 d D U P B 1
H35A H 0.486160 0.094496 0.742900 0.115 Uiso 0.676(11) 1 calc R U P B 1
H35B H 0.565286 0.122784 0.787825 0.115 Uiso 0.676(11) 1 calc R U P B 1
H35C H 0.561978 0.184396 0.709453 0.115 Uiso 0.676(11) 1 calc R U P B 1
C36 C 0.3994(18) 0.1090(12) 0.8295(15) 0.072(4) Uani 0.324(11) 1 d D U P B 2
H36A H 0.321720 0.110512 0.857126 0.108 Uiso 0.324(11) 1 calc R U P B 2
H36B H 0.435837 0.077400 0.864709 0.108 Uiso 0.324(11) 1 calc R U P B 2
H36C H 0.418028 0.071829 0.780515 0.108 Uiso 0.324(11) 1 calc R U P B 2
C37 C 0.3649(9) 0.1739(9) 0.8881(6) 0.080(3) Uani 0.676(11) 1 d D U P B 1
H37A H 0.318156 0.226873 0.919333 0.120 Uiso 0.676(11) 1 calc R U P B 1
H37B H 0.410213 0.143864 0.917494 0.120 Uiso 0.676(11) 1 calc R U P B 1
H37C H 0.320986 0.123966 0.879287 0.120 Uiso 0.676(11) 1 calc R U P B 1
C38 C 0.0715(6) 0.3161(5) 0.9103(4) 0.0672(12) Uani 1 1 d . . . . .
C39 C 0.0977(9) 0.3543(7) 0.9789(5) 0.097(2) Uani 1 1 d . . . . .
H39A H 0.141944 0.304368 0.996836 0.146 Uiso 1 1 calc R U . . .
H39B H 0.031112 0.369243 1.023253 0.146 Uiso 1 1 calc R U . . .
H39C H 0.137010 0.414200 0.961284 0.146 Uiso 1 1 calc R U . . .
C40 C 0.0043(6) 0.2265(5) 0.9372(5) 0.0773(18) Uani 1 1 d . . . . .
H40A H -0.007735 0.200073 0.891007 0.116 Uiso 1 1 calc R U . . .
H40B H -0.064850 0.245638 0.977421 0.116 Uiso 1 1 calc R U . . .
H40C H 0.042192 0.176125 0.960479 0.116 Uiso 1 1 calc R U . . .
C41 C 0.0162(8) 0.3949(6) 0.8749(5) 0.091(2) Uani 1 1 d . . . . .
H41A H 0.063022 0.449853 0.855114 0.137 Uiso 1 1 calc R U . . .
H41B H -0.050519 0.418046 0.915876 0.137 Uiso 1 1 calc R U . . .
H41C H -0.000095 0.368674 0.830413 0.137 Uiso 1 1 calc R U . . .
C42 C 0.4186(4) 0.7348(3) 0.5531(3) 0.0444(8) Uani 1 1 d . . . . .
C43 C 0.3281(4) 0.7985(4) 0.5862(4) 0.0517(9) Uani 1 1 d . . . . .
C44 C 0.3288(5) 0.8927(4) 0.5501(4) 0.0631(13) Uani 1 1 d . . . . .
H44 H 0.268192 0.936921 0.571112 0.076 Uiso 1 1 calc R U . . .
C45 C 0.4132(5) 0.9236(4) 0.4859(4) 0.0650(13) Uani 1 1 d . . . . .
H45 H 0.410397 0.987736 0.462795 0.078 Uiso 1 1 calc R U . . .
C46 C 0.5026(5) 0.8604(4) 0.4550(4) 0.0575(11) Uani 1 1 d . . . . .
H46 H 0.561931 0.881044 0.410816 0.069 Uiso 1 1 calc R U . . .
C47 C 0.5051(5) 0.7676(4) 0.4888(3) 0.0485(9) Uani 1 1 d . . . . .
H47 H 0.567102 0.724876 0.467928 0.058 Uiso 1 1 calc R U . . .
C48 C 0.0277(5) 0.6764(5) 0.6755(4) 0.0753(15) Uani 1 1 d D . . . .
C49 C 0.0391(6) 0.5807(5) 0.7169(5) 0.0775(18) Uani 1 1 d D . . . .
H49A H 0.082994 0.533537 0.677546 0.116 Uiso 1 1 calc R U . . .
H49B H -0.031932 0.555467 0.744131 0.116 Uiso 1 1 calc R U . . .
H49C H 0.073746 0.590108 0.756382 0.116 Uiso 1 1 calc R U . . .
C50 C 0.0131(19) 0.636(2) 0.5994(11) 0.086(4) Uani 0.39(2) 1 d D U P C 1
H50A H 0.029157 0.686581 0.556488 0.128 Uiso 0.39(2) 1 calc R U P C 1
H50B H -0.061010 0.617384 0.612408 0.128 Uiso 0.39(2) 1 calc R U P C 1
H50C H 0.062040 0.577833 0.581592 0.128 Uiso 0.39(2) 1 calc R U P C 1
C51 C -0.0226(11) 0.6846(14) 0.6148(9) 0.081(3) Uani 0.61(2) 1 d D . P C 2
H51A H -0.015798 0.751153 0.590618 0.122 Uiso 0.61(2) 1 calc R U P C 2
H51B H -0.098592 0.671439 0.639341 0.122 Uiso 0.61(2) 1 calc R U P C 2
H51C H 0.012693 0.636742 0.573389 0.122 Uiso 0.61(2) 1 calc R U P C 2
C52 C -0.0646(13) 0.7489(13) 0.7075(17) 0.086(5) Uani 0.39(2) 1 d D U P C 1
H52A H -0.080779 0.754593 0.765185 0.129 Uiso 0.39(2) 1 calc R U P C 1
H52B H -0.127371 0.726760 0.697679 0.129 Uiso 0.39(2) 1 calc R U P C 1
H52C H -0.046311 0.813146 0.680599 0.129 Uiso 0.39(2) 1 calc R U P C 1
C53 C -0.0366(12) 0.7427(10) 0.7465(10) 0.088(3) Uani 0.61(2) 1 d D . P C 2
H53A H -0.004332 0.734704 0.788533 0.131 Uiso 0.61(2) 1 calc R U P C 2
H53B H -0.111037 0.723660 0.767989 0.131 Uiso 0.61(2) 1 calc R U P C 2
H53C H -0.035008 0.811639 0.727600 0.131 Uiso 0.61(2) 1 calc R U P C 2
C54 C 0.1544(10) 0.9291(7) 0.7820(6) 0.120(2) Uani 1 1 d D U . . .
C55 C 0.0568(18) 0.9993(14) 0.7928(15) 0.133(5) Uani 0.531(11) 1 d D U P D 2
H55A H 0.040029 1.004310 0.743077 0.199 Uiso 0.531(11) 1 calc R U P D 2
H55B H 0.071899 1.064425 0.805649 0.199 Uiso 0.531(11) 1 calc R U P D 2
H55C H -0.004560 0.974541 0.836454 0.199 Uiso 0.531(11) 1 calc R U P D 2
C56 C 0.143(3) 1.0367(11) 0.7634(16) 0.136(5) Uani 0.469(11) 1 d D U P D 1
H56A H 0.206131 1.056511 0.719212 0.204 Uiso 0.469(11) 1 calc R U P D 1
H56B H 0.135075 1.073854 0.810882 0.204 Uiso 0.469(11) 1 calc R U P D 1
H56C H 0.078754 1.050149 0.748038 0.204 Uiso 0.469(11) 1 calc R U P D 1
C57 C 0.2421(18) 1.0024(15) 0.7395(13) 0.124(4) Uani 0.531(11) 1 d D U P D 2
H57A H 0.312906 0.967703 0.724745 0.187 Uiso 0.531(11) 1 calc R U P D 2
H57B H 0.238461 1.055151 0.775830 0.187 Uiso 0.531(11) 1 calc R U P D 2
H57C H 0.230266 1.030663 0.691182 0.187 Uiso 0.531(11) 1 calc R U P D 2
C58 C 0.2730(16) 0.9253(18) 0.7735(15) 0.125(4) Uani 0.469(11) 1 d D U P D 1
H58A H 0.294504 0.859576 0.789632 0.187 Uiso 0.469(11) 1 calc R U P D 1
H58B H 0.284332 0.974192 0.807757 0.187 Uiso 0.469(11) 1 calc R U P D 1
H58C H 0.316110 0.939701 0.717567 0.187 Uiso 0.469(11) 1 calc R U P D 1
C59 C 0.202(2) 0.8840(14) 0.8414(12) 0.127(4) Uani 0.531(11) 1 d D U P D 2
H59A H 0.154794 0.834363 0.874534 0.190 Uiso 0.531(11) 1 calc R U P D 2
H59B H 0.209051 0.935067 0.875566 0.190 Uiso 0.531(11) 1 calc R U P D 2
H59C H 0.272467 0.852830 0.813119 0.190 Uiso 0.531(11) 1 calc R U P D 2
C60 C 0.089(2) 0.8742(15) 0.8596(12) 0.130(5) Uani 0.469(11) 1 d D U P D 1
H60A H 0.012187 0.883381 0.866824 0.194 Uiso 0.469(11) 1 calc R U P D 1
H60B H 0.101773 0.900427 0.905421 0.194 Uiso 0.469(11) 1 calc R U P D 1
H60C H 0.110295 0.803936 0.855752 0.194 Uiso 0.469(11) 1 calc R U P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 Cl1 2.5709(15) . ?
Ce1 O1 2.103(4) . ?
Ce1 O4 2.105(3) . ?
Ce1 O7 2.097(4) . ?
Si1 O1 1.621(4) . ?
Si1 O2 1.620(4) . ?
Si1 O3 1.620(4) . ?
Si1 C8 1.870(6) . ?
Si2 O4 1.621(4) . ?
Si2 O5 1.619(4) . ?
Si2 O6 1.613(4) . ?
Si2 C26 1.870(5) . ?
Si05 O7 1.619(4) . ?
Si05 O8 1.615(5) . ?
Si05 O9 1.625(5) . ?
Si05 C43 1.880(6) . ?
O2 C13 1.463(8) . ?
O3 C17 1.456(11) . ?
O3 C21 1.485(13) . ?
O5 C31 1.442(6) . ?
O6 C38 1.456(8) . ?
O8 C48 1.447(8) . ?
O9 C54 1.440(13) . ?
C1 C2 1.397(6) . ?
C1 C6 1.412(6) . ?
C1 C7 1.477(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.400(6) . ?
C3 C4 1.400(6) . ?
C3 C25 1.499(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(6) . ?
C5 C6 1.380(7) . ?
C5 C42 1.486(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(7) . ?
C7 C12 1.396(8) . ?
C8 C9 1.398(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.363(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.514(11) . ?
C13 C15 1.532(12) . ?
C13 C16 1.478(11) . ?
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 1.509(13) . ?
C17 C19 1.513(11) . ?
C17 C20 1.511(13) . ?
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 1.502(14) . ?
C21 C23 1.514(14) . ?
C21 C24 1.510(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.405(7) . ?
C25 C30 1.396(7) . ?
C26 C27 1.412(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.466(14) . ?
C31 C33 1.567(9) . ?
C31 C34 1.541(14) . ?
C31 C35 1.455(11) . ?
C31 C36 1.552(13) . ?
C31 C37 1.523(10) . ?
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 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.505(10) . ?
C38 C40 1.523(9) . ?
C38 C41 1.492(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.405(8) . ?
C42 C47 1.396(7) . ?
C43 C44 1.403(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.375(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.489(8) . ?
C48 C50 1.567(13) . ?
C48 C51 1.447(11) . ?
C48 C52 1.489(12) . ?
C48 C53 1.554(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.521(14) . ?
C54 C56 1.496(14) . ?
C54 C57 1.553(15) . ?
C54 C58 1.529(16) . ?
C54 C59 1.490(15) . ?
C54 C60 1.544(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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 Cl1 90.21(11) . . ?
O1 Ce1 O4 122.92(16) . . ?
O4 Ce1 Cl1 88.63(11) . . ?
O7 Ce1 Cl1 92.22(12) . . ?
O7 Ce1 O1 117.33(16) . . ?
O7 Ce1 O4 119.74(15) . . ?
O1 Si1 C8 108.3(2) . . ?
O2 Si1 O1 113.0(2) . . ?
O2 Si1 C8 105.7(2) . . ?
O3 Si1 O1 113.5(2) . . ?
O3 Si1 O2 107.5(2) . . ?
O3 Si1 C8 108.6(3) . . ?
O4 Si2 C26 108.0(2) . . ?
O5 Si2 O4 112.4(2) . . ?
O5 Si2 C26 104.9(2) . . ?
O6 Si2 O4 112.9(2) . . ?
O6 Si2 O5 108.1(2) . . ?
O6 Si2 C26 110.2(2) . . ?
O7 Si05 O9 112.6(3) . . ?
O7 Si05 C43 109.0(2) . . ?
O8 Si05 O7 113.3(2) . . ?
O8 Si05 O9 108.3(3) . . ?
O8 Si05 C43 103.4(2) . . ?
O9 Si05 C43 109.8(3) . . ?
Si1 O1 Ce1 155.8(2) . . ?
C13 O2 Si1 134.2(4) . . ?
C17 O3 Si1 133.2(5) . . ?
C21 O3 Si1 131.9(6) . . ?
Si2 O4 Ce1 156.8(2) . . ?
C31 O5 Si2 134.1(4) . . ?
C38 O6 Si2 134.7(4) . . ?
Si05 O7 Ce1 157.1(3) . . ?
C48 O8 Si05 133.6(5) . . ?
C54 O9 Si05 136.9(6) . . ?
C2 C1 C6 118.1(4) . . ?
C2 C1 C7 121.4(4) . . ?
C6 C1 C7 120.4(4) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.4(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 C25 121.0(4) . . ?
C4 C3 C25 119.7(4) . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C42 120.7(4) . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 C42 120.6(4) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.2(4) . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C1 122.4(5) . . ?
C12 C7 C1 117.5(4) . . ?
C12 C7 C8 120.0(5) . . ?
C7 C8 Si1 125.2(4) . . ?
C9 C8 Si1 117.7(4) . . ?
C9 C8 C7 116.9(6) . . ?
C8 C9 H9 118.6 . . ?
C10 C9 C8 122.8(6) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 H11 120.6 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
O2 C13 C14 109.6(5) . . ?
O2 C13 C15 104.0(6) . . ?
O2 C13 C16 110.5(7) . . ?
C14 C13 C15 107.4(7) . . ?
C16 C13 C14 111.1(8) . . ?
C16 C13 C15 113.8(8) . . ?
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 114.4(9) . . ?
O3 C17 C19 102.3(8) . . ?
O3 C17 C20 105.7(11) . . ?
C18 C17 C19 112.6(10) . . ?
C18 C17 C20 111.7(12) . . ?
C20 C17 C19 109.6(12) . . ?
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 . . ?
O3 C21 C22 99.7(11) . . ?
O3 C21 C23 113.8(11) . . ?
O3 C21 C24 113.1(13) . . ?
C22 C21 C23 109.5(15) . . ?
C22 C21 C24 109.5(17) . . ?
C24 C21 C23 110.6(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C3 122.0(4) . . ?
C30 C25 C3 117.4(4) . . ?
C30 C25 C26 120.5(4) . . ?
C25 C26 Si2 125.3(3) . . ?
C25 C26 C27 116.8(4) . . ?
C27 C26 Si2 117.8(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.1(5) . . ?
C29 C30 H30 119.4 . . ?
O5 C31 C32 119.6(10) . . ?
O5 C31 C33 104.1(5) . . ?
O5 C31 C34 107.0(10) . . ?
O5 C31 C35 107.7(6) . . ?
O5 C31 C36 103.9(8) . . ?
O5 C31 C37 111.3(6) . . ?
C32 C31 C34 114.9(16) . . ?
C32 C31 C36 110.9(15) . . ?
C34 C31 C36 97.8(14) . . ?
C35 C31 C33 111.9(8) . . ?
C35 C31 C37 116.5(9) . . ?
C37 C31 C33 104.8(7) . . ?
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 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O6 C38 C39 108.1(7) . . ?
O6 C38 C40 104.4(5) . . ?
O6 C38 C41 111.5(5) . . ?
C39 C38 C40 110.8(6) . . ?
C41 C38 C39 110.7(7) . . ?
C41 C38 C40 111.2(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C5 123.0(5) . . ?
C47 C42 C5 117.3(5) . . ?
C47 C42 C43 119.7(5) . . ?
C42 C43 Si05 124.4(4) . . ?
C44 C43 Si05 118.6(5) . . ?
C44 C43 C42 117.0(6) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 C43 122.9(6) . . ?
C45 C44 H44 118.6 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.3(5) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.6(6) . . ?
C47 C46 H46 120.2 . . ?
C42 C47 H47 119.3 . . ?
C46 C47 C42 121.5(6) . . ?
C46 C47 H47 119.3 . . ?
O8 C48 C49 109.5(5) . . ?
O8 C48 C50 100.6(9) . . ?
O8 C48 C51 106.9(7) . . ?
O8 C48 C52 115.7(9) . . ?
O8 C48 C53 106.0(7) . . ?
C49 C48 C50 98.3(12) . . ?
C49 C48 C52 123.2(11) . . ?
C49 C48 C53 102.3(9) . . ?
C51 C48 C49 121.4(9) . . ?
C51 C48 C53 109.7(10) . . ?
C52 C48 C50 105.0(12) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O9 C54 C55 101.3(11) . . ?
O9 C54 C56 113.1(14) . . ?
O9 C54 C57 105.4(10) . . ?
O9 C54 C58 105.0(11) . . ?
O9 C54 C59 117.9(10) . . ?
O9 C54 C60 103.2(12) . . ?
C55 C54 C57 98.0(14) . . ?
C56 C54 C58 97.3(19) . . ?
C56 C54 C60 125.9(15) . . ?
C58 C54 C60 110.8(17) . . ?
C59 C54 C55 131.0(14) . . ?
C59 C54 C57 98.6(16) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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 C13 C14 -74.3(8) . . . . ?
Si1 O2 C13 C15 171.1(5) . . . . ?
Si1 O2 C13 C16 48.5(10) . . . . ?
Si1 O3 C17 C18 -63.7(13) . . . . ?
Si1 O3 C17 C19 174.2(8) . . . . ?
Si1 O3 C17 C20 59.5(14) . . . . ?
Si1 O3 C21 C22 -114.1(13) . . . . ?
Si1 O3 C21 C23 129.4(13) . . . . ?
Si1 O3 C21 C24 2(2) . . . . ?
Si1 C8 C9 C10 175.8(6) . . . . ?
Si2 O5 C31 C32 -23.0(15) . . . . ?
Si2 O5 C31 C33 -64.9(7) . . . . ?
Si2 O5 C31 C34 -155.9(12) . . . . ?
Si2 O5 C31 C35 176.2(7) . . . . ?
Si2 O5 C31 C36 101.3(11) . . . . ?
Si2 O5 C31 C37 47.4(8) . . . . ?
Si2 O6 C38 C39 -83.5(7) . . . . ?
Si2 O6 C38 C40 158.5(5) . . . . ?
Si2 O6 C38 C41 38.4(9) . . . . ?
Si2 C26 C27 C28 176.6(5) . . . . ?
Si05 O8 C48 C49 -72.8(8) . . . . ?
Si05 O8 C48 C50 -175.6(12) . . . . ?
Si05 O8 C48 C51 154.0(9) . . . . ?
Si05 O8 C48 C52 71.9(14) . . . . ?
Si05 O8 C48 C53 37.0(10) . . . . ?
Si05 O9 C54 C55 -171.0(12) . . . . ?
Si05 O9 C54 C56 140.5(17) . . . . ?
Si05 O9 C54 C57 87.3(13) . . . . ?
Si05 O9 C54 C58 35.6(15) . . . . ?
Si05 O9 C54 C59 -21.5(19) . . . . ?
Si05 O9 C54 C60 -80.5(15) . . . . ?
Si05 C43 C44 C45 176.9(5) . . . . ?
O1 Si1 O2 C13 62.0(6) . . . . ?
O1 Si1 O3 C17 16.0(10) . . . . ?
O1 Si1 O3 C21 52.1(10) . . . . ?
O1 Si1 C8 C7 30.9(5) . . . . ?
O1 Si1 C8 C9 -144.6(4) . . . . ?
O2 Si1 O1 Ce1 79.0(6) . . . . ?
O2 Si1 O3 C17 141.7(9) . . . . ?
O2 Si1 O3 C21 177.8(10) . . . . ?
O2 Si1 C8 C7 -90.4(5) . . . . ?
O2 Si1 C8 C9 94.1(5) . . . . ?
O3 Si1 O1 Ce1 -158.3(6) . . . . ?
O3 Si1 O2 C13 -64.0(6) . . . . ?
O3 Si1 C8 C7 154.5(4) . . . . ?
O3 Si1 C8 C9 -21.0(5) . . . . ?
O4 Si2 O5 C31 67.4(5) . . . . ?
O4 Si2 O6 C38 32.6(6) . . . . ?
O4 Si2 C26 C25 30.2(5) . . . . ?
O4 Si2 C26 C27 -144.8(4) . . . . ?
O5 Si2 O4 Ce1 72.9(7) . . . . ?
O5 Si2 O6 C38 157.6(5) . . . . ?
O5 Si2 C26 C25 -89.9(5) . . . . ?
O5 Si2 C26 C27 95.1(4) . . . . ?
O6 Si2 O4 Ce1 -164.5(6) . . . . ?
O6 Si2 O5 C31 -57.9(5) . . . . ?
O6 Si2 C26 C25 153.9(4) . . . . ?
O6 Si2 C26 C27 -21.1(5) . . . . ?
O7 Si05 O8 C48 62.2(6) . . . . ?
O7 Si05 O9 C54 29.5(9) . . . . ?
O7 Si05 C43 C42 31.4(5) . . . . ?
O7 Si05 C43 C44 -145.8(4) . . . . ?
O8 Si05 O7 Ce1 78.3(7) . . . . ?
O8 Si05 O9 C54 155.6(8) . . . . ?
O8 Si05 C43 C42 -89.4(5) . . . . ?
O8 Si05 C43 C44 93.3(5) . . . . ?
O9 Si05 O7 Ce1 -158.4(6) . . . . ?
O9 Si05 O8 C48 -63.5(6) . . . . ?
O9 Si05 C43 C42 155.3(5) . . . . ?
O9 Si05 C43 C44 -22.0(6) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C1 C2 C3 C25 175.7(4) . . . . ?
C1 C7 C8 Si1 8.7(7) . . . . ?
C1 C7 C8 C9 -175.7(5) . . . . ?
C1 C7 C12 C11 175.3(6) . . . . ?
C2 C1 C6 C5 0.1(7) . . . . ?
C2 C1 C7 C8 -136.5(5) . . . . ?
C2 C1 C7 C12 45.9(7) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C2 C3 C25 C26 47.4(7) . . . . ?
C2 C3 C25 C30 -129.3(5) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C3 C4 C5 C42 176.2(5) . . . . ?
C3 C25 C26 Si2 9.0(7) . . . . ?
C3 C25 C26 C27 -176.0(5) . . . . ?
C3 C25 C30 C29 174.6(5) . . . . ?
C4 C3 C25 C26 -136.5(5) . . . . ?
C4 C3 C25 C30 46.8(7) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
C4 C5 C42 C43 50.5(7) . . . . ?
C4 C5 C42 C47 -128.7(5) . . . . ?
C5 C42 C43 Si05 5.4(7) . . . . ?
C5 C42 C43 C44 -177.3(5) . . . . ?
C5 C42 C47 C46 177.1(4) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
C6 C1 C7 C8 46.7(7) . . . . ?
C6 C1 C7 C12 -130.9(5) . . . . ?
C6 C5 C42 C43 -133.2(5) . . . . ?
C6 C5 C42 C47 47.5(6) . . . . ?
C7 C1 C2 C3 -176.7(4) . . . . ?
C7 C1 C6 C5 177.0(5) . . . . ?
C7 C8 C9 C10 -0.1(10) . . . . ?
C8 Si1 O1 Ce1 -37.7(7) . . . . ?
C8 Si1 O2 C13 -179.8(5) . . . . ?
C8 Si1 O3 C17 -104.4(9) . . . . ?
C8 Si1 O3 C21 -68.4(10) . . . . ?
C8 C7 C12 C11 -2.3(9) . . . . ?
C8 C9 C10 C11 -1.0(12) . . . . ?
C9 C10 C11 C12 0.5(12) . . . . ?
C10 C11 C12 C7 1.2(11) . . . . ?
C12 C7 C8 Si1 -173.8(4) . . . . ?
C12 C7 C8 C9 1.8(8) . . . . ?
C25 C3 C4 C5 -175.8(4) . . . . ?
C25 C26 C27 C28 1.1(8) . . . . ?
C26 Si2 O4 Ce1 -42.4(7) . . . . ?
C26 Si2 O5 C31 -175.5(4) . . . . ?
C26 Si2 O6 C38 -88.2(6) . . . . ?
C26 C25 C30 C29 -2.2(8) . . . . ?
C26 C27 C28 C29 -1.4(9) . . . . ?
C27 C28 C29 C30 -0.1(9) . . . . ?
C28 C29 C30 C25 1.9(9) . . . . ?
C30 C25 C26 Si2 -174.4(4) . . . . ?
C30 C25 C26 C27 0.7(8) . . . . ?
C42 C5 C6 C1 -176.5(5) . . . . ?
C42 C43 C44 C45 -0.5(9) . . . . ?
C43 Si05 O7 Ce1 -36.3(7) . . . . ?
C43 Si05 O8 C48 -179.9(5) . . . . ?
C43 Si05 O9 C54 -92.2(9) . . . . ?
C43 C42 C47 C46 -2.1(7) . . . . ?
C43 C44 C45 C46 -0.6(10) . . . . ?
C44 C45 C46 C47 0.5(9) . . . . ?
C45 C46 C47 C42 0.9(8) . . . . ?
C47 C42 C43 Si05 -175.4(4) . . . . ?
C47 C42 C43 C44 1.9(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 120 electrons were 
found in a volume of 655Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.2[C7H8] per Asymmetric Unit 
which account for 120 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 -0.213 0.000 -0.959 655.2 120.2 '2.4 toluene'

_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 2.370
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# 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_ah404
_database_code_depnum_ccdc_archive 'CCDC 2239281'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H77 Ce O10 Si3, C7 H8'
_chemical_formula_sum            'C59 H85 Ce O10 Si3'
_chemical_formula_weight         1178.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C59 H85 O10 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.0331(3)
_cell_length_b                   15.4209(4)
_cell_length_c                   16.9380(4)
_cell_angle_alpha                109.329(2)
_cell_angle_beta                 108.864(2)
_cell_angle_gamma                101.873(2)
_cell_volume                     3065.73(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20225
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      32.3930
_cell_measurement_theta_min      2.5480
_shelx_estimated_absorpt_T_max   0.892
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
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 green'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1238
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 2 0.1006
2 0 1 0.1138
1 0 0 0.1268
2 0 -1 0.1326
1 -1 2 0.0902
2 -1 1 0.1092
1 0 -1 0.1297
2 -1 0 0.1056
0 -1 2 0.1055
1 -2 2 0.0928
2 -1 -1 0.1183
-2 1 1 0.0881
1 -2 1 0.0856
-3 -15 21 0.1022
-17 13 6 0.0833
-4 -19 16 0.0934
-2 1 2 0.0874
9 -20 -2 0.0732
-3 -20 12 0.0836
0 -1 0 0.0574
-3 -17 -2 0.0492
-1 -2 -2 0.0547
0 1 2 0.1012
-17 -6 13 0.0837
-6 5 -18 0.0609
-16 9 -7 0.0666
-8 15 -17 0.0591
-18 13 0 0.0704
-13 19 2 0.0737
-1 21 -15 0.0689
6 16 -20 0.0932
6 19 -9 0.0880
0 19 0 0.0787
-11 10 16 0.0871

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.137
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
1.0000 0.0000 2.0000 0.0488 -0.1180 -0.0358
2.0000 0.0000 1.0000 0.0626 -0.1259 0.0193
1.0000 0.0000 0.0000 0.0254 -0.0446 0.0248
2.0000 -0.0000 -1.0000 0.0392 -0.0525 0.0799
1.0000 -1.0000 2.0000 0.0809 -0.0771 -0.0369
2.0000 -1.0000 1.0000 0.0946 -0.0850 0.0182
1.0000 -0.0000 -1.0000 0.0137 -0.0079 0.0551
2.0000 -1.0000 0.0000 0.0830 -0.0483 0.0485
0.0000 -1.0000 2.0000 0.0555 -0.0324 -0.0617
1.0000 -2.0000 2.0000 0.1130 -0.0361 -0.0380
2.0000 -1.0000 -1.0000 0.0713 -0.0116 0.0787
-2.0000 1.0000 1.0000 -0.0713 0.0116 -0.0787
1.0000 -2.0000 1.0000 0.1013 0.0006 -0.0077
-3.2851 -15.4994 21.4269 0.6641 -0.0050 -0.7477
-17.3888 13.3896 6.0021 -0.8017 0.0070 -0.5977
-3.5616 -19.1981 16.4122 0.7171 0.3429 -0.6068
-2.0000 1.0000 2.0000 -0.0596 -0.0251 -0.1090
9.2567 -19.5654 -2.3116 0.8361 0.4733 0.2774
-3.2906 -20.2098 11.8342 0.7029 0.5403 -0.4627
0.0000 -1.0000 -0.0000 0.0321 0.0410 -0.0011
-2.5686 -17.1200 -1.9371 0.4612 0.8870 -0.0243
-1.0000 -2.0000 -2.0000 0.0153 0.1999 0.0335
-0.0000 1.0000 2.0000 -0.0087 -0.1144 -0.0594
-17.2658 -6.4103 12.6319 -0.0859 0.5692 -0.8177
-6.1349 5.3185 -18.4317 -0.5421 0.7324 0.4120
-15.8861 9.4910 -7.2585 -0.7934 0.5864 -0.1633
-7.6620 14.8023 -17.0000 -0.8684 0.3595 0.3415
-17.6715 12.9472 -0.4221 -0.8698 0.2735 -0.4107
-12.8225 18.6036 1.6675 -0.9034 -0.2512 -0.3474
-1.3565 20.5752 -14.7573 -0.8670 -0.2406 0.4364
5.8273 16.0024 -20.3864 -0.6034 -0.1672 0.7797
6.1145 18.7199 -9.3372 -0.5541 -0.6969 0.4554
0.0203 19.3101 -0.2549 -0.6219 -0.7825 0.0300
-10.8870 10.1356 16.1192 -0.4137 -0.5211 -0.7465

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.558
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  40.00   1.00   12.50    --   19.03 -70.00-138.00   90
  2  ω    -12.00  86.00   1.00   12.50    --   19.03  70.00  -6.00   98
  3  ω    -31.00  14.00   1.00   12.50    --  -17.94 -77.00  90.00   45
  4  ω    -13.00  12.00   1.00   12.50    --  -17.94 -77.00 -30.00   25
  5  ω    -40.00  12.00   1.00   12.50    --  -17.94  77.00 150.00   52
  6  ω    -24.00   2.00   1.00   12.50    --  -17.94  37.00-120.00   26
  7  ω     32.00  57.00   1.00   12.50    --  -17.94  37.00-120.00   25
  8  ω     -4.00  89.00   1.00   12.50    --   19.03  37.00 150.00   93
;
_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      0.0254379000
_diffrn_orient_matrix_UB_12      -0.0320775000
_diffrn_orient_matrix_UB_13      0.0116886000
_diffrn_orient_matrix_UB_21      -0.0446129000
_diffrn_orient_matrix_UB_22      -0.0409623000
_diffrn_orient_matrix_UB_23      -0.0367056000
_diffrn_orient_matrix_UB_31      0.0247895000
_diffrn_orient_matrix_UB_32      0.0011263000
_diffrn_orient_matrix_UB_33      -0.0302780000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15702
_reflns_number_total             18696
_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 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         18696
_refine_ls_number_restraints     1059
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.086
_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)+(0.0428P)²+2.9725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1078
_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
 C57-C58
 1.54 with sigma of 0.02
 C49-C48 \\sim C52-C48 \\sim C53-C48 \\sim C50-C48 \\sim C54-C48 \\sim C51-C48
 with sigma of 0.02
 C29-C27 \\sim C32-C27 \\sim C30-C27 \\sim C28-C27 \\sim C31-C27 \\sim C33-C27
 with sigma of 0.02
 C49-C50 \\sim C50-C51 \\sim C49-C51 \\sim C52-C53 \\sim C53-C54 \\sim C52-C54
 with sigma of 0.02
 C28-C29 \\sim C29-C30 \\sim C28-C30 \\sim C31-C32 \\sim C32-C33 \\sim C31-C33
 with sigma of 0.02
 C62-C61 \\sim C61-C60 \\sim C60-C59 \\sim C56-C55 \\sim C57-C56
 with sigma of 0.02
 O10-C62 \\sim O10-C59 \\sim O10-C55 \\sim O10-C58
 with sigma of 0.02
 C58-C56 \\sim C57-C55 \\sim C62-C60 \\sim C61-C59
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O10 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim
C62: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
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(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(1)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=1-FVAR(2)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=FVAR(2)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(3)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B)
6.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), C39(H39), C40(H40), C41(H41), C42(H42), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68)
6.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), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C69(H69A,H69B,H69C)
;
_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 0.56583(2) 0.21073(2) 0.29118(2) 0.01839(4) Uani 1 1 d . . . . .
Si1 Si 0.52030(6) 0.36834(5) 0.17220(5) 0.02296(14) Uani 1 1 d . . . . .
Si2 Si 0.32910(6) 0.01300(5) 0.24502(5) 0.02050(13) Uani 1 1 d . . . . .
Si3 Si 0.82174(5) 0.16773(5) 0.34565(5) 0.02188(14) Uani 1 1 d . . . . .
O1 O 0.55192(16) 0.33576(13) 0.25460(12) 0.0261(4) Uani 1 1 d . . . . .
O2 O 0.54908(17) 0.48677(14) 0.20739(14) 0.0304(4) Uani 1 1 d . . . . .
O3 O 0.39281(16) 0.31776(15) 0.10033(14) 0.0307(4) Uani 1 1 d . . . . .
O4 O 0.42886(15) 0.11351(14) 0.29715(12) 0.0252(4) Uani 1 1 d . . . . .
O5 O 0.24227(16) 0.01277(14) 0.29032(13) 0.0275(4) Uani 1 1 d . . . . .
O6 O 0.36136(14) -0.08410(13) 0.24061(11) 0.0216(3) Uani 1 1 d . . . . .
O7 O 0.72960(14) 0.20749(14) 0.36072(12) 0.0271(4) Uani 1 1 d . . . . .
O8 O 0.91721(14) 0.18276(15) 0.44079(12) 0.0279(4) Uani 1 1 d . . . . .
O9 O 0.88341(15) 0.21759(14) 0.29600(12) 0.0287(4) Uani 1 1 d . . . . .
O10 O 0.60286(19) 0.32693(16) 0.45153(14) 0.0393(5) Uani 1 1 d D U . . .
C1 C 0.57301(18) 0.16472(16) 0.10260(15) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.46278(18) 0.13107(16) 0.08012(15) 0.0164(4) Uani 1 1 d . . . . .
H2 H 0.418493 0.162580 0.054316 0.020 Uiso 1 1 calc R U . . .
C3 C 0.41677(18) 0.05161(16) 0.09510(14) 0.0152(4) Uani 1 1 d . . . . .
C4 C 0.48314(18) 0.00590(17) 0.13314(14) 0.0158(4) Uani 1 1 d . . . . .
H4 H 0.452757 -0.047979 0.143517 0.019 Uiso 1 1 calc R U . . .
C5 C 0.59354(18) 0.03822(16) 0.15616(14) 0.0157(4) Uani 1 1 d . . . . .
C6 C 0.63768(18) 0.11806(16) 0.14067(14) 0.0156(4) Uani 1 1 d . . . . .
H6 H 0.712493 0.140649 0.156276 0.019 Uiso 1 1 calc R U . . .
C7 C 0.61782(18) 0.24388(17) 0.07878(15) 0.0178(4) Uani 1 1 d . . . . .
C8 C 0.6827(2) 0.22726(18) 0.03180(16) 0.0211(4) Uani 1 1 d . . . . .
H8 H 0.704408 0.171716 0.024252 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7159(2) 0.2907(2) -0.00393(18) 0.0279(5) Uani 1 1 d . . . . .
H9 H 0.759200 0.278456 -0.036401 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6849(2) 0.3720(2) 0.0084(2) 0.0324(6) Uani 1 1 d . . . . .
H10 H 0.704303 0.414455 -0.018036 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6258(2) 0.3915(2) 0.05926(19) 0.0290(5) Uani 1 1 d . . . . .
H11 H 0.608050 0.449306 0.069302 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5908(2) 0.32895(18) 0.09669(16) 0.0208(4) Uani 1 1 d . . . . .
C13 C 0.6319(3) 0.5691(2) 0.2885(2) 0.0380(6) Uani 1 1 d . . . . .
C14 C 0.7353(3) 0.5481(3) 0.3206(3) 0.0508(8) Uani 1 1 d . . . . .
H14A H 0.722035 0.491415 0.334873 0.076 Uiso 1 1 calc R U . . .
H14B H 0.790275 0.605498 0.376059 0.076 Uiso 1 1 calc R U . . .
H14C H 0.760342 0.533953 0.271592 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6486(3) 0.6535(3) 0.2619(4) 0.0651(11) Uani 1 1 d . . . . .
H15A H 0.678045 0.639683 0.215843 0.098 Uiso 1 1 calc R U . . .
H15B H 0.698976 0.713814 0.316820 0.098 Uiso 1 1 calc R U . . .
H15C H 0.579639 0.661866 0.235935 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5905(4) 0.5899(3) 0.3627(3) 0.0702(12) Uani 1 1 d . . . . .
H16A H 0.528759 0.610802 0.343935 0.105 Uiso 1 1 calc R U . . .
H16B H 0.647608 0.642088 0.420928 0.105 Uiso 1 1 calc R U . . .
H16C H 0.568448 0.530293 0.371135 0.105 Uiso 1 1 calc R U . . .
C17 C 0.2993(2) 0.3398(2) 0.1023(2) 0.0366(6) Uani 1 1 d . . . . .
C18 C 0.2952(3) 0.4224(3) 0.0718(3) 0.0599(10) Uani 1 1 d . . . . .
H18A H 0.350226 0.484278 0.121475 0.090 Uiso 1 1 calc R U . . .
H18B H 0.224075 0.428274 0.058020 0.090 Uiso 1 1 calc R U . . .
H18C H 0.308744 0.407426 0.016394 0.090 Uiso 1 1 calc R U . . .
C19 C 0.3010(3) 0.3674(4) 0.1960(3) 0.0576(10) Uani 1 1 d . . . . .
H19A H 0.313851 0.317018 0.216969 0.086 Uiso 1 1 calc R U . . .
H19B H 0.231792 0.372752 0.193416 0.086 Uiso 1 1 calc R U . . .
H19C H 0.358626 0.430620 0.239337 0.086 Uiso 1 1 calc R U . . .
C20 C 0.2037(3) 0.2477(3) 0.0308(3) 0.0489(8) Uani 1 1 d . . . . .
H20A H 0.207617 0.228266 -0.028931 0.073 Uiso 1 1 calc R U . . .
H20B H 0.136879 0.260751 0.025061 0.073 Uiso 1 1 calc R U . . .
H20C H 0.204874 0.194570 0.050334 0.073 Uiso 1 1 calc R U . . .
C21 C 0.29806(18) 0.01217(17) 0.06517(16) 0.0176(4) Uani 1 1 d . . . . .
C22 C 0.23218(19) -0.00131(18) -0.02343(16) 0.0209(4) Uani 1 1 d . . . . .
H22 H 0.263686 0.021426 -0.058060 0.025 Uiso 1 1 calc R U . . .
C23 C 0.1217(2) -0.0474(2) -0.06115(19) 0.0286(5) Uani 1 1 d . . . . .
H23 H 0.077746 -0.057410 -0.121691 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0761(2) -0.0786(2) -0.0095(2) 0.0339(6) Uani 1 1 d . . . . .
H24 H 0.000682 -0.111738 -0.035023 0.041 Uiso 1 1 calc R U . . .
C25 C 0.1409(2) -0.0614(2) 0.0796(2) 0.0295(5) Uani 1 1 d . . . . .
H25 H 0.107992 -0.081380 0.114745 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2527(2) -0.01575(18) 0.12003(17) 0.0211(4) Uani 1 1 d . . . . .
C27 C 0.2092(3) 0.0908(2) 0.3342(2) 0.0406(6) Uani 1 1 d D . . . .
C28 C 0.2793(13) 0.1281(12) 0.4397(6) 0.057(3) Uani 0.55(4) 1 d D U P A 1
H28A H 0.265884 0.073839 0.457364 0.085 Uiso 0.55(4) 1 calc R U P A 1
H28B H 0.260451 0.180916 0.475065 0.085 Uiso 0.55(4) 1 calc R U P A 1
H28C H 0.355525 0.152815 0.452979 0.085 Uiso 0.55(4) 1 calc R U P A 1
C29 C 0.2280(18) 0.1762(13) 0.3091(18) 0.065(3) Uani 0.55(4) 1 d D U P A 1
H29A H 0.305085 0.206433 0.327876 0.098 Uiso 0.55(4) 1 calc R U P A 1
H29B H 0.201886 0.224823 0.340926 0.098 Uiso 0.55(4) 1 calc R U P A 1
H29C H 0.189213 0.152733 0.242164 0.098 Uiso 0.55(4) 1 calc R U P A 1
C30 C 0.0925(8) 0.0461(19) 0.3130(15) 0.046(2) Uani 0.55(4) 1 d D U P A 1
H30A H 0.049648 0.013919 0.245912 0.068 Uiso 0.55(4) 1 calc R U P A 1
H30B H 0.067215 0.097750 0.341033 0.068 Uiso 0.55(4) 1 calc R U P A 1
H30C H 0.084777 -0.002356 0.338184 0.068 Uiso 0.55(4) 1 calc R U P A 1
C31 C 0.2851(16) 0.1523(18) 0.4328(8) 0.063(4) Uani 0.45(4) 1 d D U P A 2
H31A H 0.295804 0.110206 0.464897 0.094 Uiso 0.45(4) 1 calc R U P A 2
H31B H 0.255475 0.199311 0.461669 0.094 Uiso 0.45(4) 1 calc R U P A 2
H31C H 0.354231 0.187834 0.436703 0.094 Uiso 0.45(4) 1 calc R U P A 2
C32 C 0.1991(18) 0.1519(14) 0.2772(15) 0.051(3) Uani 0.45(4) 1 d D U P A 2
H32A H 0.270804 0.188044 0.286213 0.077 Uiso 0.45(4) 1 calc R U P A 2
H32B H 0.164396 0.198410 0.297814 0.077 Uiso 0.45(4) 1 calc R U P A 2
H32C H 0.155618 0.107903 0.211547 0.077 Uiso 0.45(4) 1 calc R U P A 2
C33 C 0.0972(11) 0.039(2) 0.323(2) 0.046(3) Uani 0.45(4) 1 d D U P A 2
H33A H 0.049848 -0.000404 0.256779 0.069 Uiso 0.45(4) 1 calc R U P A 2
H33B H 0.068189 0.087668 0.349528 0.069 Uiso 0.45(4) 1 calc R U P A 2
H33C H 0.101689 -0.004262 0.354176 0.069 Uiso 0.45(4) 1 calc R U P A 2
C34 C 0.4276(2) -0.1058(2) 0.31178(17) 0.0260(5) Uani 1 1 d . . . . .
C35 C 0.5413(2) -0.0321(3) 0.3605(2) 0.0384(7) Uani 1 1 d . . . . .
H35A H 0.540608 0.033607 0.391818 0.058 Uiso 1 1 calc R U . . .
H35B H 0.570520 -0.032687 0.315065 0.058 Uiso 1 1 calc R U . . .
H35C H 0.586340 -0.049629 0.406038 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3788(3) -0.1045(3) 0.3799(2) 0.0402(7) Uani 1 1 d . . . . .
H36A H 0.422524 -0.121041 0.426966 0.060 Uiso 1 1 calc R U . . .
H36B H 0.305538 -0.152742 0.347053 0.060 Uiso 1 1 calc R U . . .
H36C H 0.376682 -0.038992 0.409549 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4276(3) -0.2078(3) 0.2615(2) 0.0413(7) Uani 1 1 d . . . . .
H37A H 0.456018 -0.207881 0.215708 0.062 Uiso 1 1 calc R U . . .
H37B H 0.353896 -0.255042 0.230243 0.062 Uiso 1 1 calc R U . . .
H37C H 0.472734 -0.226275 0.306078 0.062 Uiso 1 1 calc R U . . .
C38 C 0.66090(18) -0.01573(17) 0.19068(15) 0.0161(4) Uani 1 1 d . . . . .
C39 C 0.6199(2) -0.11757(18) 0.14292(16) 0.0202(4) Uani 1 1 d . . . . .
H39 H 0.549702 -0.148912 0.093875 0.024 Uiso 1 1 calc R U . . .
C40 C 0.6796(2) -0.1741(2) 0.16566(19) 0.0279(5) Uani 1 1 d . . . . .
H40 H 0.651475 -0.243495 0.131768 0.034 Uiso 1 1 calc R U . . .
C41 C 0.7807(2) -0.1279(2) 0.2385(2) 0.0332(6) Uani 1 1 d . . . . .
H41 H 0.822837 -0.165543 0.254463 0.040 Uiso 1 1 calc R U . . .
C42 C 0.8206(2) -0.0273(2) 0.28804(19) 0.0274(5) Uani 1 1 d . . . . .
H42 H 0.889375 0.002463 0.338852 0.033 Uiso 1 1 calc R U . . .
C43 C 0.76355(19) 0.03310(19) 0.26650(16) 0.0201(4) Uani 1 1 d . . . . .
C44 C 0.9177(2) 0.1880(2) 0.52727(18) 0.0325(6) Uani 1 1 d . . . . .
C45 C 0.8181(3) 0.1100(3) 0.5112(2) 0.0510(9) Uani 1 1 d . . . . .
H45A H 0.814010 0.045195 0.471556 0.077 Uiso 1 1 calc R U . . .
H45B H 0.753834 0.123136 0.481080 0.077 Uiso 1 1 calc R U . . .
H45C H 0.822373 0.111577 0.570569 0.077 Uiso 1 1 calc R U . . .
C46 C 1.0173(3) 0.1680(3) 0.5741(2) 0.0435(8) Uani 1 1 d . . . . .
H46A H 1.022241 0.170957 0.634066 0.065 Uiso 1 1 calc R U . . .
H46B H 1.081208 0.217397 0.583296 0.065 Uiso 1 1 calc R U . . .
H46C H 1.012657 0.102592 0.535201 0.065 Uiso 1 1 calc R U . . .
C47 C 0.9241(3) 0.2899(3) 0.5838(2) 0.0503(8) Uani 1 1 d . . . . .
H47A H 0.862789 0.303797 0.549333 0.075 Uiso 1 1 calc R U . . .
H47B H 0.991167 0.338073 0.596435 0.075 Uiso 1 1 calc R U . . .
H47C H 0.922426 0.293949 0.642291 0.075 Uiso 1 1 calc R U . . .
C48 C 0.9475(2) 0.3171(2) 0.3235(2) 0.0395(6) Uani 1 1 d D U . . .
C49 C 0.8796(4) 0.3786(4) 0.3241(6) 0.0701(18) Uani 0.807(11) 1 d D U P B 1
H49A H 0.817113 0.348895 0.264231 0.105 Uiso 0.807(11) 1 calc R U P B 1
H49B H 0.921415 0.444346 0.335520 0.105 Uiso 0.807(11) 1 calc R U P B 1
H49C H 0.855329 0.383542 0.373044 0.105 Uiso 0.807(11) 1 calc R U P B 1
C50 C 0.9853(5) 0.3088(4) 0.2452(3) 0.0581(15) Uani 0.807(11) 1 d D U P B 1
H50A H 1.025155 0.263481 0.241203 0.087 Uiso 0.807(11) 1 calc R U P B 1
H50B H 1.031973 0.373623 0.258936 0.087 Uiso 0.807(11) 1 calc R U P B 1
H50C H 0.922486 0.284111 0.186238 0.087 Uiso 0.807(11) 1 calc R U P B 1
C51 C 1.0449(4) 0.3539(5) 0.4130(3) 0.0477(13) Uani 0.807(11) 1 d D U P B 1
H51A H 1.022300 0.359252 0.462959 0.072 Uiso 0.807(11) 1 calc R U P B 1
H51B H 1.091910 0.418551 0.426670 0.072 Uiso 0.807(11) 1 calc R U P B 1
H51C H 1.083962 0.307964 0.407842 0.072 Uiso 0.807(11) 1 calc R U P B 1
C52 C 0.9047(17) 0.3895(12) 0.3842(16) 0.054(3) Uani 0.193(11) 1 d D U P B 2
H52A H 0.827843 0.373751 0.348757 0.081 Uiso 0.193(11) 1 calc R U P B 2
H52B H 0.944121 0.457546 0.399597 0.081 Uiso 0.193(11) 1 calc R U P B 2
H52C H 0.916156 0.381496 0.441166 0.081 Uiso 0.193(11) 1 calc R U P B 2
C53 C 0.9436(19) 0.3431(17) 0.2470(11) 0.057(4) Uani 0.193(11) 1 d D U P B 2
H53A H 0.954712 0.292467 0.201360 0.086 Uiso 0.193(11) 1 calc R U P B 2
H53B H 1.000086 0.406397 0.270653 0.086 Uiso 0.193(11) 1 calc R U P B 2
H53C H 0.873201 0.347671 0.217858 0.086 Uiso 0.193(11) 1 calc R U P B 2
C54 C 1.0613(14) 0.339(3) 0.3919(15) 0.055(4) Uani 0.193(11) 1 d D U P B 2
H54A H 1.058525 0.326057 0.444127 0.082 Uiso 0.193(11) 1 calc R U P B 2
H54B H 1.104297 0.407984 0.414335 0.082 Uiso 0.193(11) 1 calc R U P B 2
H54C H 1.094191 0.296940 0.361066 0.082 Uiso 0.193(11) 1 calc R U P B 2
C55 C 0.5808(9) 0.3029(8) 0.5182(6) 0.057(2) Uani 0.445(9) 1 d D U P C 1
H55A H 0.564196 0.231702 0.500276 0.068 Uiso 0.445(9) 1 calc R U P C 1
H55B H 0.517953 0.319400 0.523533 0.068 Uiso 0.445(9) 1 calc R U P C 1
C56 C 0.6757(11) 0.3589(8) 0.6066(6) 0.054(2) Uani 0.445(9) 1 d D U P C 1
H56A H 0.720940 0.318808 0.617540 0.065 Uiso 0.445(9) 1 calc R U P C 1
H56B H 0.654279 0.380103 0.658165 0.065 Uiso 0.445(9) 1 calc R U P C 1
C57 C 0.7348(8) 0.4453(7) 0.5988(6) 0.056(2) Uani 0.445(9) 1 d D U P C 1
H57A H 0.802838 0.441268 0.594993 0.067 Uiso 0.445(9) 1 calc R U P C 1
H57B H 0.749842 0.507824 0.650516 0.067 Uiso 0.445(9) 1 calc R U P C 1
C58 C 0.6462(11) 0.4317(6) 0.5016(6) 0.068(2) Uani 0.445(9) 1 d D U P C 1
H58A H 0.590363 0.458711 0.510657 0.082 Uiso 0.445(9) 1 calc R U P C 1
H58B H 0.680052 0.462945 0.470238 0.082 Uiso 0.445(9) 1 calc R U P C 1
C59 C 0.6245(7) 0.2964(5) 0.5271(4) 0.0446(14) Uani 0.555(9) 1 d D U P C 2
H59A H 0.666300 0.252097 0.520641 0.054 Uiso 0.555(9) 1 calc R U P C 2
H59B H 0.556043 0.260862 0.525441 0.054 Uiso 0.555(9) 1 calc R U P C 2
C60 C 0.6881(11) 0.3879(7) 0.6180(5) 0.0688(19) Uani 0.555(9) 1 d D U P C 2
H60A H 0.652720 0.391054 0.660370 0.083 Uiso 0.555(9) 1 calc R U P C 2
H60B H 0.762368 0.390362 0.648910 0.083 Uiso 0.555(9) 1 calc R U P C 2
C61 C 0.6870(10) 0.4689(6) 0.5878(6) 0.078(2) Uani 0.555(9) 1 d D U P C 2
H61A H 0.747975 0.530623 0.632556 0.094 Uiso 0.555(9) 1 calc R U P C 2
H61B H 0.618383 0.481327 0.575646 0.094 Uiso 0.555(9) 1 calc R U P C 2
C62 C 0.6996(8) 0.4198(6) 0.4988(5) 0.0602(19) Uani 0.555(9) 1 d D U P C 2
H62A H 0.695047 0.459321 0.462872 0.072 Uiso 0.555(9) 1 calc R U P C 2
H62B H 0.767616 0.406347 0.511163 0.072 Uiso 0.555(9) 1 calc R U P C 2
C63 C 0.9756(3) 0.4427(3) 0.8644(3) 0.0509(8) Uani 1 1 d . . . . .
C64 C 0.8924(4) 0.3666(4) 0.8532(3) 0.0690(11) Uani 1 1 d . . . . .
H64 H 0.831032 0.378563 0.859830 0.083 Uiso 1 1 calc R U . . .
C65 C 0.8972(4) 0.2746(4) 0.8329(3) 0.0737(11) Uani 1 1 d . . . . .
H65 H 0.839367 0.223765 0.825911 0.088 Uiso 1 1 calc R U . . .
C66 C 0.9845(4) 0.2545(4) 0.8223(3) 0.0675(10) Uani 1 1 d . . . . .
H66 H 0.987411 0.190402 0.808270 0.081 Uiso 1 1 calc R U . . .
C67 C 1.0688(4) 0.3299(4) 0.8327(3) 0.0636(9) Uani 1 1 d . . . . .
H67 H 1.130404 0.318006 0.826493 0.076 Uiso 1 1 calc R U . . .
C68 C 1.0618(3) 0.4217(3) 0.8518(2) 0.0511(8) Uani 1 1 d . . . . .
H68 H 1.118232 0.472146 0.856567 0.061 Uiso 1 1 calc R U . . .
C69 C 0.9712(4) 0.5444(4) 0.8895(4) 0.0758(13) Uani 1 1 d . . . . .
H69A H 0.905884 0.542375 0.843416 0.114 Uiso 1 1 calc R U . . .
H69B H 1.034459 0.587497 0.891196 0.114 Uiso 1 1 calc R U . . .
H69C H 0.970280 0.569544 0.950453 0.114 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 2.2377(18) . ?
Ce1 O4 2.2344(18) . ?
Ce1 O7 2.2377(18) . ?
Ce1 O10 2.518(2) . ?
Ce1 C1 3.075(2) . ?
Ce1 C2 3.066(2) . ?
Ce1 C3 3.070(2) . ?
Ce1 C4 3.062(2) . ?
Ce1 C5 3.071(2) . ?
Ce1 C6 3.066(2) . ?
Si1 O1 1.5977(19) . ?
Si1 O2 1.635(2) . ?
Si1 O3 1.637(2) . ?
Si1 C12 1.880(3) . ?
Si2 O4 1.5949(19) . ?
Si2 O5 1.6365(19) . ?
Si2 O6 1.6369(19) . ?
Si2 C26 1.882(2) . ?
Si3 O7 1.596(2) . ?
Si3 O8 1.6354(18) . ?
Si3 O9 1.635(2) . ?
Si3 C43 1.878(3) . ?
O2 C13 1.434(4) . ?
O3 C17 1.430(4) . ?
O5 C27 1.441(4) . ?
O6 C34 1.449(3) . ?
O8 C44 1.438(3) . ?
O9 C48 1.439(3) . ?
O10 C55 1.402(8) . ?
O10 C58 1.433(9) . ?
O10 C59 1.470(6) . ?
O10 C62 1.508(7) . ?
C1 C2 1.402(3) . ?
C1 C6 1.398(3) . ?
C1 C7 1.491(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(3) . ?
C3 C4 1.401(3) . ?
C3 C21 1.495(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(3) . ?
C5 C6 1.405(3) . ?
C5 C38 1.489(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(3) . ?
C7 C12 1.405(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.409(3) . ?
C13 C14 1.518(5) . ?
C13 C15 1.510(5) . ?
C13 C16 1.517(5) . ?
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 1.529(5) . ?
C17 C19 1.491(5) . ?
C17 C20 1.520(5) . ?
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 1.403(3) . ?
C21 C26 1.410(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(4) . ?
C27 C28 1.563(9) . ?
C27 C29 1.512(9) . ?
C27 C30 1.509(9) . ?
C27 C31 1.486(10) . ?
C27 C32 1.553(10) . ?
C27 C33 1.526(10) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.517(4) . ?
C34 C36 1.517(4) . ?
C34 C37 1.521(4) . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.392(3) . ?
C38 C43 1.417(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.409(3) . ?
C44 C45 1.523(5) . ?
C44 C46 1.516(4) . ?
C44 C47 1.512(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 C49 1.476(6) . ?
C48 C50 1.558(6) . ?
C48 C51 1.503(5) . ?
C48 C52 1.605(12) . ?
C48 C53 1.466(11) . ?
C48 C54 1.526(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.463(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.489(10) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.624(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.520(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.500(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.532(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.388(6) . ?
C63 C68 1.377(6) . ?
C63 C69 1.502(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.366(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.396(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.375(6) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 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 O7 118.84(7) . . ?
O1 Ce1 O10 85.46(7) . . ?
O1 Ce1 C1 71.05(6) . . ?
O1 Ce1 C2 71.58(6) . . ?
O1 Ce1 C3 94.56(6) . . ?
O1 Ce1 C4 117.96(6) . . ?
O1 Ce1 C5 117.77(6) . . ?
O1 Ce1 C6 93.80(6) . . ?
O4 Ce1 O1 121.69(7) . . ?
O4 Ce1 O7 117.28(7) . . ?
O4 Ce1 O10 85.75(7) . . ?
O4 Ce1 C1 118.25(6) . . ?
O4 Ce1 C2 94.85(6) . . ?
O4 Ce1 C3 71.42(6) . . ?
O4 Ce1 C4 70.89(6) . . ?
O4 Ce1 C5 93.36(6) . . ?
O4 Ce1 C6 117.30(6) . . ?
O7 Ce1 O10 83.97(7) . . ?
O7 Ce1 C1 95.00(6) . . ?
O7 Ce1 C2 118.56(6) . . ?
O7 Ce1 C3 118.62(6) . . ?
O7 Ce1 C4 94.71(6) . . ?
O7 Ce1 C5 71.81(6) . . ?
O7 Ce1 C6 72.20(6) . . ?
O10 Ce1 C1 152.63(7) . . ?
O10 Ce1 C2 153.40(7) . . ?
O10 Ce1 C3 153.19(7) . . ?
O10 Ce1 C4 153.05(6) . . ?
O10 Ce1 C5 152.27(7) . . ?
O10 Ce1 C6 152.37(7) . . ?
C2 Ce1 C1 26.39(6) . . ?
C2 Ce1 C3 26.44(6) . . ?
C2 Ce1 C5 54.33(6) . . ?
C2 Ce1 C6 46.37(6) . . ?
C3 Ce1 C1 46.84(6) . . ?
C3 Ce1 C5 46.84(6) . . ?
C4 Ce1 C1 54.32(6) . . ?
C4 Ce1 C2 46.38(6) . . ?
C4 Ce1 C3 26.41(6) . . ?
C4 Ce1 C5 26.42(6) . . ?
C4 Ce1 C6 46.46(6) . . ?
C5 Ce1 C1 46.75(6) . . ?
C6 Ce1 C1 26.32(6) . . ?
C6 Ce1 C3 54.44(6) . . ?
C6 Ce1 C5 26.46(6) . . ?
O1 Si1 O2 113.54(10) . . ?
O1 Si1 O3 114.27(11) . . ?
O1 Si1 C12 111.04(10) . . ?
O2 Si1 O3 106.09(11) . . ?
O2 Si1 C12 107.49(11) . . ?
O3 Si1 C12 103.70(11) . . ?
O4 Si2 O5 113.40(10) . . ?
O4 Si2 O6 114.57(10) . . ?
O4 Si2 C26 111.66(10) . . ?
O5 Si2 O6 106.04(10) . . ?
O5 Si2 C26 106.71(11) . . ?
O6 Si2 C26 103.68(10) . . ?
O7 Si3 O8 114.19(10) . . ?
O7 Si3 O9 114.54(11) . . ?
O7 Si3 C43 110.59(11) . . ?
O8 Si3 C43 107.20(11) . . ?
O9 Si3 O8 105.24(10) . . ?
O9 Si3 C43 104.34(11) . . ?
Si1 O1 Ce1 145.12(11) . . ?
C13 O2 Si1 132.39(19) . . ?
C17 O3 Si1 133.3(2) . . ?
Si2 O4 Ce1 147.08(10) . . ?
C27 O5 Si2 130.66(18) . . ?
C34 O6 Si2 131.92(16) . . ?
Si3 O7 Ce1 145.29(10) . . ?
C44 O8 Si3 131.98(17) . . ?
C48 O9 Si3 132.00(19) . . ?
C55 O10 Ce1 127.4(5) . . ?
C55 O10 C58 99.0(7) . . ?
C58 O10 Ce1 133.6(5) . . ?
C59 O10 Ce1 121.1(3) . . ?
C59 O10 C62 98.3(5) . . ?
C62 O10 Ce1 116.7(3) . . ?
C2 C1 Ce1 76.45(12) . . ?
C2 C1 C7 119.7(2) . . ?
C6 C1 Ce1 76.50(12) . . ?
C6 C1 C2 119.1(2) . . ?
C6 C1 C7 121.0(2) . . ?
C7 C1 Ce1 121.73(14) . . ?
Ce1 C2 H2 117.1 . . ?
C1 C2 Ce1 77.15(12) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(2) . . ?
C3 C2 Ce1 76.96(12) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 Ce1 76.60(12) . . ?
C2 C3 C21 120.59(19) . . ?
C4 C3 Ce1 76.46(12) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 C21 120.5(2) . . ?
C21 C3 Ce1 120.74(14) . . ?
Ce1 C4 H4 116.9 . . ?
C3 C4 Ce1 77.14(13) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(2) . . ?
C5 C4 Ce1 77.16(13) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 Ce1 76.42(13) . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 C38 120.07(19) . . ?
C6 C5 Ce1 76.57(13) . . ?
C6 C5 C38 120.9(2) . . ?
C38 C5 Ce1 120.76(14) . . ?
Ce1 C6 H6 117.0 . . ?
C1 C6 Ce1 77.18(13) . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 Ce1 76.96(13) . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 117.2(2) . . ?
C8 C7 C12 120.7(2) . . ?
C12 C7 C1 121.9(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.5(3) . . ?
C12 C11 H11 118.8 . . ?
C7 C12 Si1 124.93(18) . . ?
C7 C12 C11 116.5(2) . . ?
C11 C12 Si1 118.5(2) . . ?
O2 C13 C14 111.3(3) . . ?
O2 C13 C15 106.0(3) . . ?
O2 C13 C16 107.2(3) . . ?
C15 C13 C14 110.7(3) . . ?
C15 C13 C16 110.9(3) . . ?
C16 C13 C14 110.5(3) . . ?
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 107.6(3) . . ?
O3 C17 C19 111.2(3) . . ?
O3 C17 C20 106.0(3) . . ?
C19 C17 C18 111.7(3) . . ?
C19 C17 C20 111.2(3) . . ?
C20 C17 C18 108.9(3) . . ?
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 116.7(2) . . ?
C22 C21 C26 120.6(2) . . ?
C26 C21 C3 122.6(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(2) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.8(2) . . ?
C26 C25 H25 118.6 . . ?
C21 C26 Si2 125.07(18) . . ?
C25 C26 Si2 118.09(19) . . ?
C25 C26 C21 116.6(2) . . ?
O5 C27 C28 104.2(7) . . ?
O5 C27 C29 115.1(7) . . ?
O5 C27 C30 107.6(11) . . ?
O5 C27 C31 112.2(10) . . ?
O5 C27 C32 106.9(8) . . ?
O5 C27 C33 104.6(14) . . ?
C29 C27 C28 108.7(7) . . ?
C30 C27 C28 109.3(8) . . ?
C30 C27 C29 111.6(8) . . ?
C31 C27 C32 111.8(7) . . ?
C31 C27 C33 112.3(10) . . ?
C33 C27 C32 108.6(8) . . ?
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 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 C35 110.2(2) . . ?
O6 C34 C36 109.6(2) . . ?
O6 C34 C37 105.5(2) . . ?
C35 C34 C36 110.8(2) . . ?
C35 C34 C37 109.9(3) . . ?
C36 C34 C37 110.7(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C5 116.8(2) . . ?
C39 C38 C43 120.8(2) . . ?
C43 C38 C5 122.4(2) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(2) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.9(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 118.6 . . ?
C41 C42 C43 122.8(2) . . ?
C43 C42 H42 118.6 . . ?
C38 C43 Si3 125.33(18) . . ?
C42 C43 Si3 118.39(18) . . ?
C42 C43 C38 116.0(2) . . ?
O8 C44 C45 110.7(2) . . ?
O8 C44 C46 105.7(2) . . ?
O8 C44 C47 108.6(3) . . ?
C46 C44 C45 109.5(3) . . ?
C47 C44 C45 111.3(3) . . ?
C47 C44 C46 110.9(3) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O9 C48 C49 109.8(3) . . ?
O9 C48 C50 103.3(3) . . ?
O9 C48 C51 110.8(3) . . ?
O9 C48 C52 108.5(7) . . ?
O9 C48 C53 114.8(9) . . ?
O9 C48 C54 108.9(13) . . ?
C49 C48 C50 109.3(4) . . ?
C49 C48 C51 114.5(4) . . ?
C51 C48 C50 108.6(3) . . ?
C53 C48 C52 106.8(9) . . ?
C53 C48 C54 113.8(10) . . ?
C54 C48 C52 103.4(9) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O10 C55 H55A 110.1 . . ?
O10 C55 H55B 110.1 . . ?
O10 C55 C56 108.2(7) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.1 . . ?
C56 C55 H55B 110.1 . . ?
C55 C56 H56A 110.7 . . ?
C55 C56 H56B 110.7 . . ?
C55 C56 C57 105.3(7) . . ?
H56A C56 H56B 108.8 . . ?
C57 C56 H56A 110.7 . . ?
C57 C56 H56B 110.7 . . ?
C56 C57 H57A 111.9 . . ?
C56 C57 H57B 111.9 . . ?
C56 C57 C58 99.2(7) . . ?
H57A C57 H57B 109.6 . . ?
C58 C57 H57A 111.9 . . ?
C58 C57 H57B 111.9 . . ?
O10 C58 C57 101.1(7) . . ?
O10 C58 H58A 111.6 . . ?
O10 C58 H58B 111.6 . . ?
C57 C58 H58A 111.6 . . ?
C57 C58 H58B 111.6 . . ?
H58A C58 H58B 109.4 . . ?
O10 C59 H59A 110.1 . . ?
O10 C59 H59B 110.1 . . ?
O10 C59 C60 108.2(6) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
C59 C60 H60A 111.3 . . ?
C59 C60 H60B 111.3 . . ?
H60A C60 H60B 109.2 . . ?
C61 C60 C59 102.5(6) . . ?
C61 C60 H60A 111.3 . . ?
C61 C60 H60B 111.3 . . ?
C60 C61 H61A 112.3 . . ?
C60 C61 H61B 112.3 . . ?
C60 C61 C62 97.3(7) . . ?
H61A C61 H61B 109.9 . . ?
C62 C61 H61A 112.3 . . ?
C62 C61 H61B 112.3 . . ?
O10 C62 C61 99.0(6) . . ?
O10 C62 H62A 112.0 . . ?
O10 C62 H62B 112.0 . . ?
C61 C62 H62A 112.0 . . ?
C61 C62 H62B 112.0 . . ?
H62A C62 H62B 109.7 . . ?
C64 C63 C69 120.8(4) . . ?
C68 C63 C64 117.6(4) . . ?
C68 C63 C69 121.6(4) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.0(5) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 120.6 . . ?
C65 C66 C67 118.8(5) . . ?
C67 C66 H66 120.6 . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.3(5) . . ?
C68 C67 H67 120.3 . . ?
C63 C68 H68 119.0 . . ?
C67 C68 C63 122.1(4) . . ?
C67 C68 H68 119.0 . . ?
C63 C69 H69A 109.5 . . ?
C63 C69 H69B 109.5 . . ?
C63 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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 O10 C55 C56 134.2(9) . . . . ?
Ce1 O10 C58 C57 -131.7(6) . . . . ?
Ce1 O10 C59 C60 156.3(7) . . . . ?
Ce1 O10 C62 C61 176.6(6) . . . . ?
Ce1 C1 C2 C3 -65.94(19) . . . . ?
Ce1 C1 C6 C5 66.06(19) . . . . ?
Ce1 C1 C7 C8 138.25(17) . . . . ?
Ce1 C1 C7 C12 -46.0(3) . . . . ?
Ce1 C2 C3 C4 -66.08(18) . . . . ?
Ce1 C2 C3 C21 118.0(2) . . . . ?
Ce1 C3 C4 C5 -66.13(19) . . . . ?
Ce1 C3 C21 C22 137.22(18) . . . . ?
Ce1 C3 C21 C26 -46.2(3) . . . . ?
Ce1 C4 C5 C6 -66.02(19) . . . . ?
Ce1 C4 C5 C38 117.91(19) . . . . ?
Ce1 C5 C6 C1 -66.17(19) . . . . ?
Ce1 C5 C38 C39 137.13(17) . . . . ?
Ce1 C5 C38 C43 -44.9(3) . . . . ?
Si1 O2 C13 C14 33.6(4) . . . . ?
Si1 O2 C13 C15 154.1(3) . . . . ?
Si1 O2 C13 C16 -87.4(4) . . . . ?
Si1 O3 C17 C18 81.2(4) . . . . ?
Si1 O3 C17 C19 -41.4(4) . . . . ?
Si1 O3 C17 C20 -162.4(2) . . . . ?
Si2 O5 C27 C28 -96.8(8) . . . . ?
Si2 O5 C27 C29 22.2(11) . . . . ?
Si2 O5 C27 C30 147.2(8) . . . . ?
Si2 O5 C27 C31 -82.3(11) . . . . ?
Si2 O5 C27 C32 40.6(10) . . . . ?
Si2 O5 C27 C33 155.7(10) . . . . ?
Si2 O6 C34 C35 -59.8(3) . . . . ?
Si2 O6 C34 C36 62.4(3) . . . . ?
Si2 O6 C34 C37 -178.4(2) . . . . ?
Si3 O8 C44 C45 42.8(4) . . . . ?
Si3 O8 C44 C46 161.3(2) . . . . ?
Si3 O8 C44 C47 -79.7(3) . . . . ?
Si3 O9 C48 C49 -66.7(5) . . . . ?
Si3 O9 C48 C50 176.8(3) . . . . ?
Si3 O9 C48 C51 60.7(4) . . . . ?
Si3 O9 C48 C52 -30.9(11) . . . . ?
Si3 O9 C48 C53 -150.2(12) . . . . ?
Si3 O9 C48 C54 81.0(11) . . . . ?
O1 Si1 O2 C13 30.5(3) . . . . ?
O1 Si1 O3 C17 82.1(3) . . . . ?
O1 Si1 C12 C7 32.2(2) . . . . ?
O1 Si1 C12 C11 -143.5(2) . . . . ?
O2 Si1 O1 Ce1 -172.08(18) . . . . ?
O2 Si1 O3 C17 -43.8(3) . . . . ?
O2 Si1 C12 C7 157.0(2) . . . . ?
O2 Si1 C12 C11 -18.8(2) . . . . ?
O3 Si1 O1 Ce1 66.0(2) . . . . ?
O3 Si1 O2 C13 156.8(3) . . . . ?
O3 Si1 C12 C7 -90.9(2) . . . . ?
O3 Si1 C12 C11 93.3(2) . . . . ?
O4 Si2 O5 C27 33.8(3) . . . . ?
O4 Si2 O6 C34 52.3(2) . . . . ?
O4 Si2 C26 C21 30.3(3) . . . . ?
O4 Si2 C26 C25 -144.3(2) . . . . ?
O5 Si2 O4 Ce1 -161.18(19) . . . . ?
O5 Si2 O6 C34 -73.6(2) . . . . ?
O5 Si2 C26 C21 154.7(2) . . . . ?
O5 Si2 C26 C25 -19.9(2) . . . . ?
O6 Si2 O4 Ce1 76.9(2) . . . . ?
O6 Si2 O5 C27 160.3(2) . . . . ?
O6 Si2 C26 C21 -93.6(2) . . . . ?
O6 Si2 C26 C25 91.8(2) . . . . ?
O7 Si3 O8 C44 28.3(3) . . . . ?
O7 Si3 O9 C48 62.1(3) . . . . ?
O7 Si3 C43 C38 34.7(2) . . . . ?
O7 Si3 C43 C42 -138.82(19) . . . . ?
O8 Si3 O7 Ce1 -168.99(18) . . . . ?
O8 Si3 O9 C48 -64.1(3) . . . . ?
O8 Si3 C43 C38 159.74(19) . . . . ?
O8 Si3 C43 C42 -13.8(2) . . . . ?
O9 Si3 O7 Ce1 69.5(2) . . . . ?
O9 Si3 O8 C44 154.7(3) . . . . ?
O9 Si3 C43 C38 -89.0(2) . . . . ?
O9 Si3 C43 C42 97.5(2) . . . . ?
O10 C55 C56 C57 23.3(15) . . . . ?
O10 C59 C60 C61 6.9(11) . . . . ?
C1 C2 C3 Ce1 66.04(19) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C21 -176.0(2) . . . . ?
C1 C7 C8 C9 171.3(2) . . . . ?
C1 C7 C12 Si1 13.0(3) . . . . ?
C1 C7 C12 C11 -171.2(2) . . . . ?
C2 C1 C6 Ce1 -65.83(19) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C7 C8 -129.7(2) . . . . ?
C2 C1 C7 C12 46.1(3) . . . . ?
C2 C3 C4 Ce1 66.16(18) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C21 C22 45.0(3) . . . . ?
C2 C3 C21 C26 -138.4(2) . . . . ?
C3 C4 C5 Ce1 66.11(19) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C3 C4 C5 C38 -176.0(2) . . . . ?
C3 C21 C22 C23 172.9(2) . . . . ?
C3 C21 C26 Si2 12.1(3) . . . . ?
C3 C21 C26 C25 -173.2(2) . . . . ?
C4 C3 C21 C22 -130.8(2) . . . . ?
C4 C3 C21 C26 45.7(3) . . . . ?
C4 C5 C6 Ce1 65.94(19) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C38 C39 45.5(3) . . . . ?
C4 C5 C38 C43 -136.5(2) . . . . ?
C5 C38 C39 C40 175.6(2) . . . . ?
C5 C38 C43 Si3 9.8(3) . . . . ?
C5 C38 C43 C42 -176.5(2) . . . . ?
C6 C1 C2 Ce1 65.85(19) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C7 C8 45.3(3) . . . . ?
C6 C1 C7 C12 -138.9(2) . . . . ?
C6 C5 C38 C39 -130.5(2) . . . . ?
C6 C5 C38 C43 47.5(3) . . . . ?
C7 C1 C2 Ce1 -119.0(2) . . . . ?
C7 C1 C2 C3 175.0(2) . . . . ?
C7 C1 C6 Ce1 119.1(2) . . . . ?
C7 C1 C6 C5 -174.8(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C7 C12 Si1 -171.43(18) . . . . ?
C8 C7 C12 C11 4.4(3) . . . . ?
C8 C9 C10 C11 2.8(4) . . . . ?
C9 C10 C11 C12 -2.8(4) . . . . ?
C10 C11 C12 Si1 175.3(2) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C12 Si1 O1 Ce1 -50.8(2) . . . . ?
C12 Si1 O2 C13 -92.7(3) . . . . ?
C12 Si1 O3 C17 -156.9(2) . . . . ?
C12 C7 C8 C9 -4.5(4) . . . . ?
C21 C3 C4 Ce1 -117.92(19) . . . . ?
C21 C3 C4 C5 176.0(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C21 C26 Si2 -171.44(19) . . . . ?
C22 C21 C26 C25 3.2(4) . . . . ?
C22 C23 C24 C25 1.6(5) . . . . ?
C23 C24 C25 C26 -2.0(5) . . . . ?
C24 C25 C26 Si2 174.7(2) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C26 Si2 O4 Ce1 -40.6(2) . . . . ?
C26 Si2 O5 C27 -89.6(3) . . . . ?
C26 Si2 O6 C34 174.2(2) . . . . ?
C26 C21 C22 C23 -3.7(4) . . . . ?
C38 C5 C6 Ce1 -118.03(19) . . . . ?
C38 C5 C6 C1 175.8(2) . . . . ?
C38 C39 C40 C41 1.4(4) . . . . ?
C39 C38 C43 Si3 -172.25(18) . . . . ?
C39 C38 C43 C42 1.4(3) . . . . ?
C39 C40 C41 C42 0.7(4) . . . . ?
C40 C41 C42 C43 -1.8(5) . . . . ?
C41 C42 C43 Si3 174.8(2) . . . . ?
C41 C42 C43 C38 0.7(4) . . . . ?
C43 Si3 O7 Ce1 -48.0(2) . . . . ?
C43 Si3 O8 C44 -94.6(3) . . . . ?
C43 Si3 O9 C48 -176.8(2) . . . . ?
C43 C38 C39 C40 -2.5(4) . . . . ?
C55 O10 C58 C57 50.4(12) . . . . ?
C55 C56 C57 C58 8.4(13) . . . . ?
C56 C57 C58 O10 -36.4(13) . . . . ?
C58 O10 C55 C56 -47.7(15) . . . . ?
C59 O10 C62 C61 -52.3(9) . . . . ?
C59 C60 C61 C62 -38.3(11) . . . . ?
C60 C61 C62 O10 57.2(11) . . . . ?
C62 O10 C59 C60 28.2(9) . . . . ?
C63 C64 C65 C66 -0.3(7) . . . . ?
C64 C63 C68 C67 -2.6(6) . . . . ?
C64 C65 C66 C67 -0.1(7) . . . . ?
C65 C66 C67 C68 -0.8(6) . . . . ?
C66 C67 C68 C63 2.3(6) . . . . ?
C68 C63 C64 C65 1.7(6) . . . . ?
C69 C63 C64 C65 -178.1(4) . . . . ?
C69 C63 C68 C67 177.2(4) . . . . ?

_olex2_date_sample_data_collection 2022-05-24
_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 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.814
####################################################################### 
# 
# 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_ah354
_database_code_depnum_ccdc_archive 'CCDC 2239279'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H72 O9 Si3'
_chemical_formula_sum            'C48 H72 O9 Si3'
_chemical_formula_weight         877.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H72 O9 Si3'
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'

_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                   13.5317(9)
_cell_length_b                   19.7750(16)
_cell_length_c                   20.4919(12)
_cell_angle_alpha                67.818(6)
_cell_angle_beta                 89.464(5)
_cell_angle_gamma                89.905(6)
_cell_volume                     5077.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2978
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.3140
_cell_measurement_theta_min      3.9290
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
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    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 -2 0.0572
-1 2 2 0.0415
0 5 -9 0.0325
-2 -1 0 0.0084
2 1 0 0.0194
-1 -2 -2 0.0350
1 2 2 0.0392
0 -1 1 0.0180

_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.028
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
1.0000 -2.0000 -2.0000 0.1324 -0.1631 -0.0562
-1.0000 2.0000 2.0000 -0.1324 0.1631 0.0562
-0.2493 4.8848 -9.4764 -0.0611 0.1100 -0.9920
-2.0000 -1.0000 0.0001 -0.2176 -0.0911 0.0581
2.0000 1.0000 -0.0001 0.2176 0.0911 -0.0581
-1.0000 -2.0000 -2.0000 -0.0938 -0.1883 -0.0498
1.0000 2.0000 2.0000 0.0938 0.1883 0.0498
0.0000 -1.0000 1.0001 0.0077 -0.0438 0.1298

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_av_unetI/netI     0.1909
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33428
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.266
_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 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -23.00   1.00   10.00    --  -40.91  77.00 120.00   44
  2  ω    -65.00  31.00   1.00   10.00    --  -40.91  38.00 -60.00   96
  3  ω   -103.00 -16.00   1.00   10.00    --  -40.91 -57.00   0.00   87
  4  ω    -86.00 -51.00   1.00   10.00    --  -40.91 125.00-150.00   35
  5  ω   -108.00 -17.00   1.00   10.00    --  -40.91 -38.00 120.00   91
  6  ω    -33.00  -5.00   1.00   10.00    --   40.91 -38.00-150.00   28
  7  ω     30.00 109.00   1.00   40.00    --  105.15-111.00  60.00   79
  8  ω     76.00 100.00   1.00   40.00    --  105.15-111.00-120.00   24
  9  ω     78.00 171.00   1.00   40.00    --  105.15  30.00-150.00   93
 10  ω    108.00 173.00   1.00   40.00    --  105.15 111.00-150.00   65
 11  ω     31.00 130.00   1.00   40.00    --  105.15 -30.00-120.00   99
 12  ω    149.00 177.00   1.00   40.00    --  105.15  30.00 -60.00   28
 13  ω     49.00  74.00   1.00   40.00    --  105.15 -45.00   0.00   25
 14  ω     33.00 128.00   1.00   40.00    --  105.15 -61.00 120.00   95
 15  ω     84.00 109.00   1.00   40.00    --  105.15-111.00 -30.00   25
 16  ω     79.00 178.00   1.00   40.00    --  105.15  45.00 -90.00   99
 17  ω     34.00 103.00   1.00   40.00    --  105.15 -94.00 120.00   69
 18  ω     51.00 134.00   1.00   40.00    --  105.15 -77.00-120.00   83
;
_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      0.1131049000
_diffrn_orient_matrix_UB_12      -0.0086565000
_diffrn_orient_matrix_UB_13      -0.0009901000
_diffrn_orient_matrix_UB_21      0.0126251000
_diffrn_orient_matrix_UB_22      0.0658468000
_diffrn_orient_matrix_UB_23      0.0219984000
_diffrn_orient_matrix_UB_31      -0.0032364000
_diffrn_orient_matrix_UB_32      -0.0516470000
_diffrn_orient_matrix_UB_33      0.0781485000
_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                7956
_reflns_number_total             17891
_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 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.000119(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         17891
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0634
_refine_ls_restrained_S_all      0.854
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1382
_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, All O(H) groups
2. Restrained distances
 C77-C75 \\sim C80-C75 \\sim C76-C75 \\sim C79-C75 \\sim C78-C75 \\sim C81-C75
 with sigma of 0.02
 C80-C79 \\sim C79-C81 \\sim C80-C81
 with sigma of 0.02
 C77-C76 \\sim C76-C78 \\sim C77-C78
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=1-FVAR(1)
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4A), C6(H6), C8(H8), C9(H9), C10(H10A), C11(H11), C22(H22),
 C23(H23), C24(H24), C25(H25), C36(H36), C37(H37), C38(H38), C39(H39), C50(H50),
  C52(H52), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C70(H70),
 C71(H71), C72(H72), C73(H73), C87(H87), C88(H88), C89(H89), C90(H90)
5.b 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), C62(H62A,
 H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C77(H77A,H77B,
 H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,
 H81B,H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,H95B,H95C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C)
5.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O7(H7), O10(H10), O13(H13), O16(H16)
;
_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
Si1 Si 0.27057(9) 0.30955(8) 0.99150(6) 0.0298(3) Uani 1 1 d . . . . .
Si2 Si -0.08252(9) 0.31878(8) 0.87823(6) 0.0299(3) Uani 1 1 d . . . . .
Si3 Si 0.21547(9) 0.52940(8) 0.73503(6) 0.0292(3) Uani 1 1 d . . . . .
O1 O 0.1974(2) 0.37305(19) 0.93970(15) 0.0316(7) Uani 1 1 d . . . . .
H1 H 0.144274 0.353916 0.934402 0.047 Uiso 1 1 calc R U . . .
O2 O 0.2020(2) 0.23643(19) 1.02386(15) 0.0339(8) Uani 1 1 d . . . . .
O3 O 0.3156(2) 0.3334(2) 1.05263(16) 0.0383(8) Uani 1 1 d . . . . .
O4 O 0.0149(2) 0.3675(2) 0.87940(16) 0.0340(8) Uani 1 1 d . . . . .
H4 H 0.033898 0.391338 0.837889 0.051 Uiso 1 1 calc R U . . .
O5 O -0.1425(2) 0.34966(19) 0.80469(15) 0.0344(8) Uani 1 1 d . . . . .
O6 O -0.1551(2) 0.3189(2) 0.94196(15) 0.0352(8) Uani 1 1 d . . . . .
O7 O 0.1513(2) 0.4824(2) 0.80622(15) 0.0333(8) Uani 1 1 d . . . . .
H7 H 0.189078 0.453949 0.836572 0.050 Uiso 1 1 calc R U . . .
O8 O 0.1905(2) 0.61608(19) 0.71135(16) 0.0330(8) Uani 1 1 d . . . . .
O9 O 0.3337(2) 0.5194(2) 0.74645(16) 0.0346(8) Uani 1 1 d . . . . .
C1 C 0.2838(3) 0.2997(3) 0.8368(2) 0.0294(11) Uani 1 1 d . . . . .
C2 C 0.2095(3) 0.2488(3) 0.8650(2) 0.0263(10) Uani 1 1 d . . . . .
H2 H 0.220640 0.208477 0.907819 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1183(3) 0.2553(3) 0.8316(2) 0.0279(10) Uani 1 1 d . . . . .
C4 C 0.1040(3) 0.3132(3) 0.7675(2) 0.0300(11) Uani 1 1 d . . . . .
H4A H 0.042549 0.317924 0.744166 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1785(3) 0.3640(3) 0.7374(2) 0.0283(10) Uani 1 1 d . . . . .
C6 C 0.2688(3) 0.3564(3) 0.7720(2) 0.0286(10) Uani 1 1 d . . . . .
H6 H 0.320597 0.390177 0.751047 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3789(3) 0.2942(3) 0.8744(2) 0.0299(10) Uani 1 1 d . . . . .
C8 C 0.4662(3) 0.2877(3) 0.8411(2) 0.0335(11) Uani 1 1 d . . . . .
H8 H 0.463738 0.287258 0.794917 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5578(4) 0.2818(3) 0.8741(3) 0.0385(12) Uani 1 1 d . . . . .
H9 H 0.616445 0.275202 0.851396 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5622(4) 0.2856(3) 0.9395(3) 0.0450(14) Uani 1 1 d . . . . .
H10A H 0.624060 0.281791 0.962134 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4757(4) 0.2951(3) 0.9726(2) 0.0420(13) Uani 1 1 d . . . . .
H11 H 0.480094 0.299575 1.017048 0.050 Uiso 1 1 calc R U . . .
C12 C 0.3819(3) 0.2983(3) 0.9420(2) 0.0324(11) Uani 1 1 d . . . . .
C13 C 0.2189(4) 0.1654(3) 1.0762(2) 0.0405(13) Uani 1 1 d . . . . .
C14 C 0.1458(5) 0.1146(3) 1.0619(3) 0.0590(17) Uani 1 1 d . . . . .
H14A H 0.160568 0.112256 1.015889 0.089 Uiso 1 1 calc R U . . .
H14B H 0.078577 0.133052 1.061907 0.089 Uiso 1 1 calc R U . . .
H14C H 0.151130 0.065613 1.098698 0.089 Uiso 1 1 calc R U . . .
C15 C 0.3253(4) 0.1411(3) 1.0713(3) 0.0554(16) Uani 1 1 d . . . . .
H15A H 0.371218 0.175431 1.079182 0.083 Uiso 1 1 calc R U . . .
H15B H 0.337178 0.140214 1.024354 0.083 Uiso 1 1 calc R U . . .
H15C H 0.335439 0.092130 1.107088 0.083 Uiso 1 1 calc R U . . .
C16 C 0.2005(5) 0.1672(3) 1.1486(3) 0.0550(16) Uani 1 1 d . . . . .
H16A H 0.205845 0.117644 1.184398 0.082 Uiso 1 1 calc R U . . .
H16B H 0.134155 0.186270 1.150576 0.082 Uiso 1 1 calc R U . . .
H16C H 0.249710 0.198794 1.157752 0.082 Uiso 1 1 calc R U . . .
C17 C 0.2843(4) 0.3792(3) 1.0895(2) 0.0364(12) Uani 1 1 d . . . . .
C18 C 0.3371(4) 0.3496(3) 1.1600(3) 0.0489(15) Uani 1 1 d . . . . .
H18A H 0.408678 0.353958 1.151923 0.073 Uiso 1 1 calc R U . . .
H18B H 0.319416 0.298133 1.184993 0.073 Uiso 1 1 calc R U . . .
H18C H 0.317026 0.377655 1.188383 0.073 Uiso 1 1 calc R U . . .
C19 C 0.1726(4) 0.3762(4) 1.0999(3) 0.0511(15) Uani 1 1 d . . . . .
H19A H 0.151618 0.325344 1.123955 0.077 Uiso 1 1 calc R U . . .
H19B H 0.140516 0.397085 1.053912 0.077 Uiso 1 1 calc R U . . .
H19C H 0.153854 0.404355 1.128507 0.077 Uiso 1 1 calc R U . . .
C20 C 0.3183(5) 0.4574(3) 1.0467(3) 0.0553(16) Uani 1 1 d . . . . .
H20A H 0.303143 0.488533 1.073038 0.083 Uiso 1 1 calc R U . . .
H20B H 0.283818 0.475879 1.001552 0.083 Uiso 1 1 calc R U . . .
H20C H 0.389729 0.457824 1.038188 0.083 Uiso 1 1 calc R U . . .
C21 C 0.0383(3) 0.2014(3) 0.8673(2) 0.0288(10) Uani 1 1 d . . . . .
C22 C 0.0555(4) 0.1283(3) 0.8801(2) 0.0344(11) Uani 1 1 d . . . . .
H22 H 0.115993 0.114383 0.864830 0.041 Uiso 1 1 calc R U . . .
C23 C -0.0143(4) 0.0753(3) 0.9147(2) 0.0402(12) Uani 1 1 d . . . . .
H23 H -0.001749 0.025503 0.922768 0.048 Uiso 1 1 calc R U . . .
C24 C -0.1028(4) 0.0953(3) 0.9376(3) 0.0386(12) Uani 1 1 d . . . . .
H24 H -0.151137 0.059372 0.961163 0.046 Uiso 1 1 calc R U . . .
C25 C -0.1195(4) 0.1676(3) 0.9259(2) 0.0400(13) Uani 1 1 d . . . . .
H25 H -0.179812 0.180697 0.942079 0.048 Uiso 1 1 calc R U . . .
C26 C -0.0499(3) 0.2233(3) 0.8904(2) 0.0303(10) Uani 1 1 d . . . . .
C27 C -0.1778(4) 0.4207(3) 0.7607(2) 0.0367(12) Uani 1 1 d . . . . .
C28 C -0.1028(4) 0.4535(3) 0.7019(3) 0.0480(14) Uani 1 1 d . . . . .
H28A H -0.037542 0.453882 0.722136 0.072 Uiso 1 1 calc R U . . .
H28B H -0.122091 0.503688 0.673027 0.072 Uiso 1 1 calc R U . . .
H28C H -0.100176 0.424350 0.672484 0.072 Uiso 1 1 calc R U . . .
C29 C -0.2755(4) 0.4091(3) 0.7314(3) 0.0504(15) Uani 1 1 d . . . . .
H29A H -0.267174 0.373372 0.709180 0.076 Uiso 1 1 calc R U . . .
H29B H -0.298247 0.455532 0.696224 0.076 Uiso 1 1 calc R U . . .
H29C H -0.324335 0.390932 0.769661 0.076 Uiso 1 1 calc R U . . .
C30 C -0.1913(5) 0.4686(3) 0.8032(3) 0.0580(17) Uani 1 1 d . . . . .
H30A H -0.236820 0.444785 0.842673 0.087 Uiso 1 1 calc R U . . .
H30B H -0.218484 0.515943 0.772903 0.087 Uiso 1 1 calc R U . . .
H30C H -0.127211 0.476120 0.821368 0.087 Uiso 1 1 calc R U . . .
C31 C -0.1327(4) 0.3216(4) 1.0105(2) 0.0451(15) Uani 1 1 d . . . . .
C32 C -0.0528(4) 0.2677(4) 1.0454(3) 0.0530(16) Uani 1 1 d . . . . .
H32A H -0.043613 0.265317 1.093588 0.080 Uiso 1 1 calc R U . . .
H32B H 0.009099 0.283179 1.018673 0.080 Uiso 1 1 calc R U . . .
H32C H -0.071630 0.219366 1.046677 0.080 Uiso 1 1 calc R U . . .
C33 C -0.0979(4) 0.3990(4) 0.9997(3) 0.0537(16) Uani 1 1 d . . . . .
H33A H -0.148617 0.434368 0.974301 0.081 Uiso 1 1 calc R U . . .
H33B H -0.036241 0.409878 0.972174 0.081 Uiso 1 1 calc R U . . .
H33C H -0.086672 0.402199 1.045596 0.081 Uiso 1 1 calc R U . . .
C34 C -0.2285(5) 0.3039(5) 1.0516(3) 0.074(2) Uani 1 1 d . . . . .
H34A H -0.218718 0.306187 1.098026 0.111 Uiso 1 1 calc R U . . .
H34B H -0.250019 0.254646 1.057379 0.111 Uiso 1 1 calc R U . . .
H34C H -0.278985 0.339334 1.026045 0.111 Uiso 1 1 calc R U . . .
C35 C 0.1623(3) 0.4272(3) 0.6693(2) 0.0273(10) Uani 1 1 d . . . . .
C36 C 0.1267(3) 0.4127(3) 0.6124(2) 0.0303(10) Uani 1 1 d . . . . .
H36 H 0.112493 0.363722 0.618131 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1116(3) 0.4685(3) 0.5476(2) 0.0331(11) Uani 1 1 d . . . . .
H37 H 0.086404 0.457690 0.509446 0.040 Uiso 1 1 calc R U . . .
C38 C 0.1331(4) 0.5396(3) 0.5385(2) 0.0387(12) Uani 1 1 d . . . . .
H38 H 0.124465 0.577899 0.493828 0.046 Uiso 1 1 calc R U . . .
C39 C 0.1677(4) 0.5548(3) 0.5951(2) 0.0363(12) Uani 1 1 d . . . . .
H39 H 0.182443 0.603894 0.588460 0.044 Uiso 1 1 calc R U . . .
C40 C 0.1813(3) 0.4999(3) 0.6618(2) 0.0304(10) Uani 1 1 d . . . . .
C41 C 0.1061(4) 0.6581(3) 0.7149(2) 0.0363(12) Uani 1 1 d . . . . .
C42 C 0.1029(5) 0.6626(4) 0.7873(3) 0.0598(17) Uani 1 1 d . . . . .
H42A H 0.045458 0.691478 0.790643 0.090 Uiso 1 1 calc R U . . .
H42B H 0.163423 0.686042 0.794411 0.090 Uiso 1 1 calc R U . . .
H42C H 0.097694 0.613334 0.823643 0.090 Uiso 1 1 calc R U . . .
C43 C 0.0112(4) 0.6241(3) 0.7022(3) 0.0510(14) Uani 1 1 d . . . . .
H43A H 0.000046 0.577052 0.740965 0.076 Uiso 1 1 calc R U . . .
H43B H 0.016769 0.616692 0.657688 0.076 Uiso 1 1 calc R U . . .
H43C H -0.044349 0.656804 0.699839 0.076 Uiso 1 1 calc R U . . .
C44 C 0.1235(4) 0.7328(3) 0.6588(3) 0.0518(15) Uani 1 1 d . . . . .
H44A H 0.067668 0.764653 0.658154 0.078 Uiso 1 1 calc R U . . .
H44B H 0.129810 0.728781 0.612681 0.078 Uiso 1 1 calc R U . . .
H44C H 0.184406 0.753592 0.668962 0.078 Uiso 1 1 calc R U . . .
C45 C 0.4047(4) 0.5479(3) 0.7815(2) 0.0370(12) Uani 1 1 d . . . . .
C46 C 0.4237(4) 0.6276(3) 0.7362(3) 0.0445(13) Uani 1 1 d . . . . .
H46A H 0.480173 0.645371 0.754794 0.067 Uiso 1 1 calc R U . . .
H46B H 0.365029 0.656480 0.736742 0.067 Uiso 1 1 calc R U . . .
H46C H 0.438260 0.632435 0.687650 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3659(5) 0.5383(4) 0.8542(3) 0.0575(18) Uani 1 1 d . . . . .
H47A H 0.350391 0.486747 0.880747 0.086 Uiso 1 1 calc R U . . .
H47B H 0.305973 0.567648 0.849544 0.086 Uiso 1 1 calc R U . . .
H47C H 0.416254 0.554472 0.879240 0.086 Uiso 1 1 calc R U . . .
C48 C 0.4982(4) 0.5023(4) 0.7871(3) 0.0534(16) Uani 1 1 d . . . . .
H48A H 0.517267 0.504198 0.740196 0.080 Uiso 1 1 calc R U . . .
H48B H 0.485149 0.451541 0.818225 0.080 Uiso 1 1 calc R U . . .
H48C H 0.551850 0.522007 0.806471 0.080 Uiso 1 1 calc R U . . .
Si4 Si 0.23608(10) 0.21267(8) 0.50524(6) 0.0311(3) Uani 1 1 d . . . . .
Si5 Si 0.57564(9) 0.16600(8) 0.63921(6) 0.0305(3) Uani 1 1 d . . . . .
Si6 Si 0.28235(9) -0.02695(8) 0.76081(6) 0.0286(3) Uani 1 1 d . . . . .
O10 O 0.2943(2) 0.13970(19) 0.55753(15) 0.0324(8) Uani 1 1 d . . . . .
H10 H 0.353988 0.149971 0.560081 0.049 Uiso 1 1 calc R U . . .
O11 O 0.1871(3) 0.1987(2) 0.43954(16) 0.0404(9) Uani 1 1 d . . . . .
O12 O 0.3212(3) 0.2749(2) 0.47972(15) 0.0361(8) Uani 1 1 d . . . . .
O13 O 0.4743(2) 0.1316(2) 0.62154(15) 0.0323(7) Uani 1 1 d . . . . .
H13 H 0.454703 0.096922 0.657830 0.048 Uiso 1 1 calc R U . . .
O14 O 0.6659(3) 0.1604(2) 0.58863(17) 0.0427(9) Uani 1 1 d . . . . .
O15 O 0.5989(2) 0.11717(19) 0.72095(15) 0.0348(8) Uani 1 1 d . . . . .
O16 O 0.3349(2) 0.0270(2) 0.68769(15) 0.0321(8) Uani 1 1 d . . . . .
H16 H 0.292233 0.054906 0.661556 0.048 Uiso 1 1 calc R U . . .
O17 O 0.3199(2) -0.1099(2) 0.77662(15) 0.0329(8) Uani 1 1 d . . . . .
O18 O 0.1629(2) -0.02375(19) 0.75610(16) 0.0330(8) Uani 1 1 d . . . . .
C49 C 0.2171(3) 0.2046(3) 0.6669(2) 0.0249(10) Uani 1 1 d . . . . .
C50 C 0.2952(3) 0.2533(3) 0.6414(2) 0.0279(10) Uani 1 1 d . . . . .
H50 H 0.287392 0.294733 0.598949 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3850(3) 0.2423(3) 0.6771(2) 0.0295(10) Uani 1 1 d . . . . .
C52 C 0.3930(3) 0.1833(3) 0.7407(2) 0.0266(10) Uani 1 1 d . . . . .
H52 H 0.452940 0.176130 0.766165 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3156(3) 0.1344(3) 0.7679(2) 0.0271(10) Uani 1 1 d . . . . .
C54 C 0.2269(3) 0.1454(3) 0.7309(2) 0.0259(10) Uani 1 1 d . . . . .
H54 H 0.173286 0.112572 0.749246 0.031 Uiso 1 1 calc R U . . .
C55 C 0.1239(3) 0.2180(3) 0.6251(2) 0.0306(10) Uani 1 1 d . . . . .
C56 C 0.0346(4) 0.2217(3) 0.6579(2) 0.0349(11) Uani 1 1 d . . . . .
H56 H 0.032615 0.208876 0.707456 0.042 Uiso 1 1 calc R U . . .
C57 C -0.0514(4) 0.2437(3) 0.6195(3) 0.0420(13) Uani 1 1 d . . . . .
H57 H -0.111596 0.246648 0.642530 0.050 Uiso 1 1 calc R U . . .
C58 C -0.0490(3) 0.2614(3) 0.5475(3) 0.0416(13) Uani 1 1 d . . . . .
H58 H -0.106661 0.279150 0.520314 0.050 Uiso 1 1 calc R U . . .
C59 C 0.0376(4) 0.2530(3) 0.5153(2) 0.0416(13) Uani 1 1 d . . . . .
H59 H 0.037246 0.262410 0.466270 0.050 Uiso 1 1 calc R U . . .
C60 C 0.1257(4) 0.2312(3) 0.5522(2) 0.0336(11) Uani 1 1 d . . . . .
C61 C 0.2113(4) 0.1514(3) 0.4024(3) 0.0424(13) Uani 1 1 d . . . . .
C62 C 0.1634(5) 0.0781(4) 0.4417(3) 0.0621(17) Uani 1 1 d . . . . .
H62A H 0.169419 0.047597 0.413737 0.093 Uiso 1 1 calc R U . . .
H62B H 0.093319 0.085111 0.449969 0.093 Uiso 1 1 calc R U . . .
H62C H 0.196296 0.054052 0.487056 0.093 Uiso 1 1 calc R U . . .
C63 C 0.1658(5) 0.1882(4) 0.3295(3) 0.0602(18) Uani 1 1 d . . . . .
H63A H 0.174217 0.156642 0.302702 0.090 Uiso 1 1 calc R U . . .
H63B H 0.198825 0.235089 0.304391 0.090 Uiso 1 1 calc R U . . .
H63C H 0.095223 0.196481 0.334537 0.090 Uiso 1 1 calc R U . . .
C64 C 0.3222(4) 0.1435(3) 0.3964(3) 0.0493(15) Uani 1 1 d . . . . .
H64A H 0.349672 0.118356 0.443429 0.074 Uiso 1 1 calc R U . . .
H64B H 0.352341 0.192042 0.374603 0.074 Uiso 1 1 calc R U . . .
H64C H 0.336084 0.115143 0.367157 0.074 Uiso 1 1 calc R U . . .
C65 C 0.3306(4) 0.3489(3) 0.4301(2) 0.0408(13) Uani 1 1 d . . . . .
C66 C 0.2603(6) 0.3983(4) 0.4509(3) 0.071(2) Uani 1 1 d . . . . .
H66A H 0.191955 0.382529 0.449664 0.107 Uiso 1 1 calc R U . . .
H66B H 0.268301 0.448900 0.417786 0.107 Uiso 1 1 calc R U . . .
H66C H 0.275636 0.395027 0.498664 0.107 Uiso 1 1 calc R U . . .
C67 C 0.3087(4) 0.3532(3) 0.3563(2) 0.0500(15) Uani 1 1 d . . . . .
H67A H 0.350582 0.318419 0.345248 0.075 Uiso 1 1 calc R U . . .
H67B H 0.322258 0.402783 0.322457 0.075 Uiso 1 1 calc R U . . .
H67C H 0.239018 0.341231 0.353452 0.075 Uiso 1 1 calc R U . . .
C68 C 0.4380(4) 0.3706(3) 0.4342(3) 0.0528(15) Uani 1 1 d . . . . .
H68A H 0.451267 0.368918 0.481688 0.079 Uiso 1 1 calc R U . . .
H68B H 0.449559 0.420192 0.399786 0.079 Uiso 1 1 calc R U . . .
H68C H 0.481974 0.336495 0.423698 0.079 Uiso 1 1 calc R U . . .
C69 C 0.4695(3) 0.2914(3) 0.6429(2) 0.0308(11) Uani 1 1 d . . . . .
C70 C 0.4578(4) 0.3666(3) 0.6258(2) 0.0352(11) Uani 1 1 d . . . . .
H70 H 0.398737 0.384398 0.638892 0.042 Uiso 1 1 calc R U . . .
C71 C 0.5325(4) 0.4154(3) 0.5896(3) 0.0429(13) Uani 1 1 d . . . . .
H71 H 0.524497 0.466190 0.578928 0.052 Uiso 1 1 calc R U . . .
C72 C 0.6174(4) 0.3900(3) 0.5695(2) 0.0420(13) Uani 1 1 d . . . . .
H72 H 0.668015 0.423228 0.544648 0.050 Uiso 1 1 calc R U . . .
C73 C 0.6292(4) 0.3158(3) 0.5857(2) 0.0389(12) Uani 1 1 d . . . . .
H73 H 0.688087 0.299022 0.571209 0.047 Uiso 1 1 calc R U . . .
C74 C 0.5564(3) 0.2645(3) 0.6228(2) 0.0305(11) Uani 1 1 d . . . . .
C75 C 0.6703(4) 0.1359(4) 0.5317(3) 0.0575(16) Uani 1 1 d D U . . .
C76 C 0.5946(18) 0.1754(18) 0.4750(12) 0.071(6) Uani 0.35(3) 1 d D U P A 1
H76A H 0.529583 0.152552 0.489216 0.106 Uiso 0.35(3) 1 calc R U P A 1
H76B H 0.614752 0.172146 0.430232 0.106 Uiso 0.35(3) 1 calc R U P A 1
H76C H 0.591005 0.226856 0.469265 0.106 Uiso 0.35(3) 1 calc R U P A 1
C77 C 0.7770(13) 0.1428(19) 0.5021(17) 0.058(6) Uani 0.35(3) 1 d D U P A 1
H77A H 0.803422 0.191174 0.495025 0.088 Uiso 0.35(3) 1 calc R U P A 1
H77B H 0.776643 0.136310 0.456989 0.088 Uiso 0.35(3) 1 calc R U P A 1
H77C H 0.818609 0.105150 0.535556 0.088 Uiso 0.35(3) 1 calc R U P A 1
C78 C 0.644(2) 0.0539(8) 0.5730(16) 0.065(5) Uani 0.35(3) 1 d D U P A 1
H78A H 0.673144 0.037130 0.619887 0.097 Uiso 0.35(3) 1 calc R U P A 1
H78B H 0.669037 0.024609 0.547230 0.097 Uiso 0.35(3) 1 calc R U P A 1
H78C H 0.571534 0.048509 0.577754 0.097 Uiso 0.35(3) 1 calc R U P A 1
C79 C 0.6278(14) 0.2003(9) 0.4682(7) 0.070(4) Uani 0.65(3) 1 d D U P A 2
H79A H 0.559164 0.209126 0.478346 0.106 Uiso 0.65(3) 1 calc R U P A 2
H79B H 0.630219 0.188150 0.426029 0.106 Uiso 0.65(3) 1 calc R U P A 2
H79C H 0.667245 0.244351 0.459950 0.106 Uiso 0.65(3) 1 calc R U P A 2
C80 C 0.7823(7) 0.1285(10) 0.5228(11) 0.057(4) Uani 0.65(3) 1 d D U P A 2
H80A H 0.813882 0.176386 0.510053 0.085 Uiso 0.65(3) 1 calc R U P A 2
H80B H 0.794653 0.109776 0.485472 0.085 Uiso 0.65(3) 1 calc R U P A 2
H80C H 0.809845 0.094540 0.567169 0.085 Uiso 0.65(3) 1 calc R U P A 2
C81 C 0.6180(11) 0.0654(7) 0.5402(11) 0.067(4) Uani 0.65(3) 1 d D U P A 2
H81A H 0.638523 0.026744 0.584376 0.100 Uiso 0.65(3) 1 calc R U P A 2
H81B H 0.635328 0.051348 0.500525 0.100 Uiso 0.65(3) 1 calc R U P A 2
H81C H 0.546409 0.072344 0.541332 0.100 Uiso 0.65(3) 1 calc R U P A 2
C82 C 0.6806(4) 0.1128(4) 0.7669(3) 0.0442(14) Uani 1 1 d . . . . .
C83 C 0.7598(5) 0.0659(5) 0.7540(3) 0.082(3) Uani 1 1 d . . . . .
H83A H 0.732115 0.017935 0.760665 0.123 Uiso 1 1 calc R U . . .
H83B H 0.813789 0.059872 0.787240 0.123 Uiso 1 1 calc R U . . .
H83C H 0.785091 0.089249 0.705660 0.123 Uiso 1 1 calc R U . . .
C84 C 0.6383(4) 0.0765(4) 0.8415(2) 0.0516(16) Uani 1 1 d . . . . .
H84A H 0.593879 0.110608 0.851558 0.077 Uiso 1 1 calc R U . . .
H84B H 0.692466 0.063156 0.875448 0.077 Uiso 1 1 calc R U . . .
H84C H 0.601555 0.032498 0.845328 0.077 Uiso 1 1 calc R U . . .
C85 C 0.7178(4) 0.1900(4) 0.7549(3) 0.0590(18) Uani 1 1 d . . . . .
H85A H 0.741131 0.213944 0.706105 0.089 Uiso 1 1 calc R U . . .
H85B H 0.772261 0.186835 0.787117 0.089 Uiso 1 1 calc R U . . .
H85C H 0.663745 0.218529 0.763821 0.089 Uiso 1 1 calc R U . . .
C86 C 0.3294(3) 0.0685(3) 0.8345(2) 0.0260(10) Uani 1 1 d . . . . .
C87 C 0.3619(4) 0.0815(3) 0.8939(2) 0.0329(11) Uani 1 1 d . . . . .
H87 H 0.372900 0.129933 0.891114 0.040 Uiso 1 1 calc R U . . .
C88 C 0.3778(4) 0.0221(3) 0.9569(2) 0.0371(12) Uani 1 1 d . . . . .
H88 H 0.399306 0.030243 0.997316 0.044 Uiso 1 1 calc R U . . .
C89 C 0.3624(4) -0.0486(3) 0.9609(2) 0.0404(13) Uani 1 1 d . . . . .
H89 H 0.372569 -0.088647 1.004037 0.048 Uiso 1 1 calc R U . . .
C90 C 0.3321(4) -0.0607(3) 0.9017(2) 0.0367(12) Uani 1 1 d . . . . .
H90 H 0.321946 -0.109318 0.904658 0.044 Uiso 1 1 calc R U . . .
C91 C 0.3162(3) -0.0018(3) 0.8373(2) 0.0316(11) Uani 1 1 d . . . . .
C92 C 0.4135(4) -0.1381(3) 0.7638(3) 0.0402(12) Uani 1 1 d . . . . .
C93 C 0.4211(5) -0.2144(4) 0.8202(3) 0.0639(18) Uani 1 1 d . . . . .
H93A H 0.417497 -0.211594 0.866923 0.096 Uiso 1 1 calc R U . . .
H93B H 0.484227 -0.236314 0.814974 0.096 Uiso 1 1 calc R U . . .
H93C H 0.366583 -0.244562 0.815181 0.096 Uiso 1 1 calc R U . . .
C94 C 0.5001(4) -0.0905(3) 0.7689(3) 0.0505(15) Uani 1 1 d . . . . .
H94A H 0.495299 -0.042063 0.731160 0.076 Uiso 1 1 calc R U . . .
H94B H 0.562550 -0.113376 0.764119 0.076 Uiso 1 1 calc R U . . .
H94C H 0.497714 -0.085514 0.814716 0.076 Uiso 1 1 calc R U . . .
C95 C 0.4091(5) -0.1397(4) 0.6908(3) 0.0641(19) Uani 1 1 d . . . . .
H95A H 0.352207 -0.168954 0.687884 0.096 Uiso 1 1 calc R U . . .
H95B H 0.469959 -0.161421 0.681231 0.096 Uiso 1 1 calc R U . . .
H95C H 0.402388 -0.089796 0.656049 0.096 Uiso 1 1 calc R U . . .
C96 C 0.0915(4) -0.0483(3) 0.7183(3) 0.0421(13) Uani 1 1 d . . . . .
C97 C 0.0743(5) -0.1294(4) 0.7607(4) 0.0672(19) Uani 1 1 d . . . . .
H97A H 0.136565 -0.155968 0.764406 0.101 Uiso 1 1 calc R U . . .
H97B H 0.025209 -0.148222 0.736928 0.101 Uiso 1 1 calc R U . . .
H97C H 0.050112 -0.136231 0.807999 0.101 Uiso 1 1 calc R U . . .
C98 C 0.1268(5) -0.0351(5) 0.6456(3) 0.092(3) Uani 1 1 d . . . . .
H98A H 0.141298 0.017004 0.620873 0.137 Uiso 1 1 calc R U . . .
H98B H 0.075468 -0.049923 0.620302 0.137 Uiso 1 1 calc R U . . .
H98C H 0.186855 -0.063543 0.647759 0.137 Uiso 1 1 calc R U . . .
C99 C -0.0020(4) -0.0062(4) 0.7186(4) 0.070(2) Uani 1 1 d . . . . .
H99A H -0.021902 -0.015504 0.767309 0.105 Uiso 1 1 calc R U . . .
H99B H -0.054767 -0.021977 0.695070 0.105 Uiso 1 1 calc R U . . .
H99C H 0.010254 0.046159 0.693490 0.105 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
Si1 O1 1.641(3) . ?
Si1 O2 1.631(4) . ?
Si1 O3 1.620(3) . ?
Si1 C12 1.867(5) . ?
Si2 O4 1.639(4) . ?
Si2 O5 1.621(3) . ?
Si2 O6 1.627(3) . ?
Si2 C26 1.861(5) . ?
Si3 O7 1.643(3) . ?
Si3 O8 1.631(4) . ?
Si3 O9 1.620(3) . ?
Si3 C40 1.865(5) . ?
O1 H1 0.8400 . ?
O2 C13 1.430(6) . ?
O3 C17 1.442(6) . ?
O4 H4 0.8400 . ?
O5 C27 1.437(6) . ?
O6 C31 1.461(6) . ?
O7 H7 0.8400 . ?
O8 C41 1.428(6) . ?
O9 C45 1.441(6) . ?
C1 C2 1.383(7) . ?
C1 C6 1.393(7) . ?
C1 C7 1.489(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(6) . ?
C3 C4 1.392(7) . ?
C3 C21 1.499(7) . ?
C4 H4A 0.9500 . ?
C4 C5 1.391(7) . ?
C5 C6 1.397(6) . ?
C5 C35 1.498(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(7) . ?
C7 C12 1.418(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(7) . ?
C10 H10A 0.9500 . ?
C10 C11 1.395(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.413(7) . ?
C13 C14 1.518(8) . ?
C13 C15 1.531(8) . ?
C13 C16 1.516(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 1.522(6) . ?
C17 C19 1.523(7) . ?
C17 C20 1.530(8) . ?
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 1.387(7) . ?
C21 C26 1.408(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.419(7) . ?
C27 C28 1.515(7) . ?
C27 C29 1.510(7) . ?
C27 C30 1.520(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.501(8) . ?
C31 C33 1.536(9) . ?
C31 C34 1.506(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.392(6) . ?
C35 C40 1.411(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(7) . ?
C41 C42 1.521(7) . ?
C41 C43 1.519(8) . ?
C41 C44 1.509(7) . ?
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 1.519(8) . ?
C45 C47 1.518(7) . ?
C45 C48 1.532(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Si4 O10 1.642(3) . ?
Si4 O11 1.620(3) . ?
Si4 O12 1.619(4) . ?
Si4 C60 1.878(5) . ?
Si5 O13 1.634(4) . ?
Si5 O14 1.625(4) . ?
Si5 O15 1.620(3) . ?
Si5 C74 1.866(5) . ?
Si6 O16 1.632(3) . ?
Si6 O17 1.629(4) . ?
Si6 O18 1.621(3) . ?
Si6 C91 1.875(5) . ?
O10 H10 0.8400 . ?
O11 C61 1.447(7) . ?
O12 C65 1.438(6) . ?
O13 H13 0.8400 . ?
O14 C75 1.422(7) . ?
O15 C82 1.440(6) . ?
O16 H16 0.8400 . ?
O17 C92 1.444(6) . ?
O18 C96 1.437(6) . ?
C49 C50 1.388(7) . ?
C49 C54 1.397(6) . ?
C49 C55 1.497(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(6) . ?
C51 C52 1.388(6) . ?
C51 C69 1.488(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(7) . ?
C53 C54 1.398(6) . ?
C53 C86 1.502(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(7) . ?
C55 C60 1.416(7) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.379(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.396(6) . ?
C61 C62 1.511(9) . ?
C61 C63 1.528(7) . ?
C61 C64 1.517(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.531(8) . ?
C65 C67 1.514(7) . ?
C65 C68 1.528(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.402(7) . ?
C69 C74 1.410(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.397(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.374(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.386(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.408(7) . ?
C75 C76 1.532(13) . ?
C75 C77 1.547(13) . ?
C75 C78 1.561(13) . ?
C75 C79 1.552(10) . ?
C75 C80 1.538(10) . ?
C75 C81 1.515(10) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
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 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.501(8) . ?
C82 C84 1.529(7) . ?
C82 C85 1.537(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.410(6) . ?
C86 C91 1.381(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.397(7) . ?
C88 H88 0.9500 . ?
C88 C89 1.384(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.387(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.412(7) . ?
C92 C93 1.520(8) . ?
C92 C94 1.533(8) . ?
C92 C95 1.509(7) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.526(9) . ?
C96 C98 1.486(8) . ?
C96 C99 1.514(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
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 Si1 C12 110.77(19) . . ?
O2 Si1 O1 105.23(18) . . ?
O2 Si1 C12 113.9(2) . . ?
O3 Si1 O1 110.97(19) . . ?
O3 Si1 O2 112.06(19) . . ?
O3 Si1 C12 104.0(2) . . ?
O4 Si2 C26 112.3(2) . . ?
O5 Si2 O4 113.94(18) . . ?
O5 Si2 O6 109.20(17) . . ?
O5 Si2 C26 104.6(2) . . ?
O6 Si2 O4 106.85(19) . . ?
O6 Si2 C26 110.0(2) . . ?
O7 Si3 C40 109.7(2) . . ?
O8 Si3 O7 109.54(19) . . ?
O8 Si3 C40 108.7(2) . . ?
O9 Si3 O7 112.93(17) . . ?
O9 Si3 O8 107.83(19) . . ?
O9 Si3 C40 108.1(2) . . ?
Si1 O1 H1 109.5 . . ?
C13 O2 Si1 132.9(3) . . ?
C17 O3 Si1 136.0(3) . . ?
Si2 O4 H4 109.5 . . ?
C27 O5 Si2 133.7(3) . . ?
C31 O6 Si2 130.9(3) . . ?
Si3 O7 H7 109.5 . . ?
C41 O8 Si3 135.8(3) . . ?
C45 O9 Si3 133.4(3) . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 C7 120.9(4) . . ?
C6 C1 C7 120.2(5) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 C21 118.8(4) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 C21 122.3(4) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 C35 120.8(4) . . ?
C6 C5 C35 120.0(4) . . ?
C1 C6 C5 120.9(5) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C1 118.9(4) . . ?
C8 C7 C12 119.9(4) . . ?
C12 C7 C1 121.2(4) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10A 120.1 . . ?
C9 C10 C11 119.9(5) . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 121.9(5) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 Si1 124.3(4) . . ?
C11 C12 Si1 118.5(4) . . ?
C11 C12 C7 117.2(4) . . ?
O2 C13 C14 106.3(4) . . ?
O2 C13 C15 110.5(4) . . ?
O2 C13 C16 109.2(5) . . ?
C14 C13 C15 110.8(6) . . ?
C16 C13 C14 110.5(5) . . ?
C16 C13 C15 109.5(5) . . ?
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 105.5(4) . . ?
O3 C17 C19 111.0(4) . . ?
O3 C17 C20 108.2(4) . . ?
C18 C17 C19 111.1(4) . . ?
C18 C17 C20 110.2(5) . . ?
C19 C17 C20 110.6(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 118.1(4) . . ?
C22 C21 C26 120.7(5) . . ?
C26 C21 C3 121.2(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.4(5) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(5) . . ?
C26 C25 H25 118.8 . . ?
C21 C26 Si2 125.5(4) . . ?
C21 C26 C25 116.8(5) . . ?
C25 C26 Si2 117.7(4) . . ?
O5 C27 C28 107.4(4) . . ?
O5 C27 C29 106.7(4) . . ?
O5 C27 C30 110.7(4) . . ?
C28 C27 C30 111.0(5) . . ?
C29 C27 C28 110.5(4) . . ?
C29 C27 C30 110.5(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 109.7(5) . . ?
O6 C31 C33 108.9(4) . . ?
O6 C31 C34 105.5(4) . . ?
C32 C31 C33 109.7(5) . . ?
C32 C31 C34 112.3(5) . . ?
C34 C31 C33 110.6(6) . . ?
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 118.1(5) . . ?
C36 C35 C40 119.9(4) . . ?
C40 C35 C5 122.0(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.1(5) . . ?
C40 C39 H39 118.9 . . ?
C35 C40 Si3 125.1(3) . . ?
C39 C40 Si3 117.3(4) . . ?
C39 C40 C35 117.5(4) . . ?
O8 C41 C42 108.4(4) . . ?
O8 C41 C43 111.4(5) . . ?
O8 C41 C44 105.2(4) . . ?
C43 C41 C42 110.1(5) . . ?
C44 C41 C42 110.2(5) . . ?
C44 C41 C43 111.5(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 108.5(4) . . ?
O9 C45 C47 109.6(4) . . ?
O9 C45 C48 105.2(5) . . ?
C46 C45 C48 110.8(5) . . ?
C47 C45 C46 111.8(5) . . ?
C47 C45 C48 110.7(5) . . ?
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 Si4 C60 110.00(19) . . ?
O11 Si4 O10 111.2(2) . . ?
O11 Si4 C60 102.9(2) . . ?
O12 Si4 O10 103.91(18) . . ?
O12 Si4 O11 111.99(19) . . ?
O12 Si4 C60 117.0(2) . . ?
O13 Si5 C74 109.7(2) . . ?
O14 Si5 O13 110.59(19) . . ?
O14 Si5 C74 107.9(2) . . ?
O15 Si5 O13 105.34(19) . . ?
O15 Si5 O14 110.48(19) . . ?
O15 Si5 C74 112.9(2) . . ?
O16 Si6 C91 111.8(2) . . ?
O17 Si6 O16 108.03(19) . . ?
O17 Si6 C91 108.7(2) . . ?
O18 Si6 O16 112.04(17) . . ?
O18 Si6 O17 109.68(19) . . ?
O18 Si6 C91 106.6(2) . . ?
Si4 O10 H10 109.5 . . ?
C61 O11 Si4 133.8(3) . . ?
C65 O12 Si4 137.2(3) . . ?
Si5 O13 H13 109.5 . . ?
C75 O14 Si5 132.4(3) . . ?
C82 O15 Si5 134.3(3) . . ?
Si6 O16 H16 109.5 . . ?
C92 O17 Si6 131.7(3) . . ?
C96 O18 Si6 134.0(3) . . ?
C50 C49 C54 119.4(4) . . ?
C50 C49 C55 118.7(4) . . ?
C54 C49 C55 121.9(4) . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C69 118.6(4) . . ?
C52 C51 C50 118.3(5) . . ?
C52 C51 C69 123.0(4) . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.6(4) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C54 119.2(4) . . ?
C52 C53 C86 120.0(4) . . ?
C54 C53 C86 120.7(4) . . ?
C49 C54 C53 120.1(4) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C49 119.0(4) . . ?
C56 C55 C60 119.6(4) . . ?
C60 C55 C49 121.3(4) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(4) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 120.3 . . ?
C58 C57 C56 119.5(5) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 120.2 . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 118.8 . . ?
C58 C59 C60 122.3(4) . . ?
C60 C59 H59 118.8 . . ?
C55 C60 Si4 123.5(3) . . ?
C59 C60 Si4 118.8(3) . . ?
C59 C60 C55 117.4(4) . . ?
O11 C61 C62 107.8(4) . . ?
O11 C61 C63 105.1(5) . . ?
O11 C61 C64 111.5(4) . . ?
C62 C61 C63 110.7(5) . . ?
C62 C61 C64 110.9(5) . . ?
C64 C61 C63 110.6(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O12 C65 C66 109.7(4) . . ?
O12 C65 C67 110.3(5) . . ?
O12 C65 C68 105.8(4) . . ?
C67 C65 C66 110.5(5) . . ?
C67 C65 C68 109.8(4) . . ?
C68 C65 C66 110.6(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C51 118.1(5) . . ?
C70 C69 C74 120.1(5) . . ?
C74 C69 C51 121.5(5) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 C69 120.4(5) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0(6) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.1 . . ?
C71 C72 C73 119.9(5) . . ?
C73 C72 H72 120.1 . . ?
C72 C73 H73 119.0 . . ?
C72 C73 C74 122.0(5) . . ?
C74 C73 H73 119.0 . . ?
C69 C74 Si5 123.1(4) . . ?
C73 C74 Si5 119.4(4) . . ?
C73 C74 C69 117.5(5) . . ?
O14 C75 C76 111.4(13) . . ?
O14 C75 C77 110.3(17) . . ?
O14 C75 C78 98.8(11) . . ?
O14 C75 C79 104.5(8) . . ?
O14 C75 C80 102.0(9) . . ?
O14 C75 C81 118.3(8) . . ?
C76 C75 C77 112.7(11) . . ?
C76 C75 C78 112.6(10) . . ?
C77 C75 C78 110.2(12) . . ?
C80 C75 C79 110.9(7) . . ?
C81 C75 C79 110.4(7) . . ?
C81 C75 C80 110.4(8) . . ?
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 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C75 C81 H81A 109.5 . . ?
C75 C81 H81B 109.5 . . ?
C75 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O15 C82 C83 108.9(5) . . ?
O15 C82 C84 105.1(4) . . ?
O15 C82 C85 109.8(4) . . ?
C83 C82 C84 110.4(5) . . ?
C83 C82 C85 112.4(6) . . ?
C84 C82 C85 110.0(5) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C87 C86 C53 116.6(4) . . ?
C91 C86 C53 122.3(4) . . ?
C91 C86 C87 121.0(4) . . ?
C86 C87 H87 120.5 . . ?
C88 C87 C86 119.1(5) . . ?
C88 C87 H87 120.5 . . ?
C87 C88 H88 119.7 . . ?
C89 C88 C87 120.5(5) . . ?
C89 C88 H88 119.7 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 119.9(5) . . ?
C90 C89 H89 120.0 . . ?
C89 C90 H90 119.6 . . ?
C89 C90 C91 120.8(5) . . ?
C91 C90 H90 119.6 . . ?
C86 C91 Si6 125.4(3) . . ?
C86 C91 C90 118.7(4) . . ?
C90 C91 Si6 115.9(4) . . ?
O17 C92 C93 105.4(4) . . ?
O17 C92 C94 111.6(5) . . ?
O17 C92 C95 106.9(4) . . ?
C93 C92 C94 110.6(5) . . ?
C95 C92 C93 111.8(6) . . ?
C95 C92 C94 110.4(5) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O18 C96 C97 106.9(4) . . ?
O18 C96 C98 111.2(5) . . ?
O18 C96 C99 105.4(5) . . ?
C98 C96 C97 111.5(6) . . ?
C98 C96 C99 112.0(6) . . ?
C99 C96 C97 109.6(5) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C96 C99 H99A 109.5 . . ?
C96 C99 H99B 109.5 . . ?
C96 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O4 0.84 2.05 2.793(4) 146.6 . yes
O4 H4 O7 0.84 2.30 2.865(5) 124.8 . yes
O7 H7 O1 0.84 2.12 2.848(4) 145.0 . yes
O10 H10 O13 0.84 2.02 2.753(4) 146.2 . yes
O13 H13 O16 0.84 2.06 2.743(5) 137.4 . yes
O16 H16 O10 0.84 2.16 2.814(4) 134.8 . yes

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 C13 C14 -157.7(4) . . . . ?
Si1 O2 C13 C15 -37.5(7) . . . . ?
Si1 O2 C13 C16 83.1(5) . . . . ?
Si1 O3 C17 C18 154.4(4) . . . . ?
Si1 O3 C17 C19 34.0(7) . . . . ?
Si1 O3 C17 C20 -87.6(6) . . . . ?
Si2 O5 C27 C28 97.8(5) . . . . ?
Si2 O5 C27 C29 -143.7(4) . . . . ?
Si2 O5 C27 C30 -23.5(7) . . . . ?
Si2 O6 C31 C32 -47.0(7) . . . . ?
Si2 O6 C31 C33 73.1(6) . . . . ?
Si2 O6 C31 C34 -168.2(5) . . . . ?
Si3 O8 C41 C42 84.0(6) . . . . ?
Si3 O8 C41 C43 -37.2(6) . . . . ?
Si3 O8 C41 C44 -158.2(4) . . . . ?
Si3 O9 C45 C46 -74.5(5) . . . . ?
Si3 O9 C45 C47 47.9(7) . . . . ?
Si3 O9 C45 C48 167.0(4) . . . . ?
O1 Si1 O2 C13 -173.7(4) . . . . ?
O1 Si1 O3 C17 28.2(6) . . . . ?
O1 Si1 C12 C7 -45.5(5) . . . . ?
O1 Si1 C12 C11 133.2(4) . . . . ?
O2 Si1 O3 C17 -89.1(5) . . . . ?
O2 Si1 C12 C7 72.9(5) . . . . ?
O2 Si1 C12 C11 -108.4(4) . . . . ?
O3 Si1 O2 C13 -53.0(5) . . . . ?
O3 Si1 C12 C7 -164.8(4) . . . . ?
O3 Si1 C12 C11 13.9(5) . . . . ?
O4 Si2 O5 C27 -48.3(5) . . . . ?
O4 Si2 O6 C31 -32.1(5) . . . . ?
O4 Si2 C26 C21 -32.2(4) . . . . ?
O4 Si2 C26 C25 147.9(3) . . . . ?
O5 Si2 O6 C31 -155.8(5) . . . . ?
O5 Si2 C26 C21 91.9(4) . . . . ?
O5 Si2 C26 C25 -88.0(4) . . . . ?
O6 Si2 O5 C27 71.1(5) . . . . ?
O6 Si2 C26 C21 -151.0(4) . . . . ?
O6 Si2 C26 C25 29.1(4) . . . . ?
O7 Si3 O8 C41 -32.3(5) . . . . ?
O7 Si3 O9 C45 -75.9(5) . . . . ?
O7 Si3 C40 C35 -39.2(5) . . . . ?
O7 Si3 C40 C39 136.6(4) . . . . ?
O8 Si3 O9 C45 45.3(5) . . . . ?
O8 Si3 C40 C35 -159.0(4) . . . . ?
O8 Si3 C40 C39 16.9(4) . . . . ?
O9 Si3 O8 C41 -155.5(4) . . . . ?
O9 Si3 C40 C35 84.3(4) . . . . ?
O9 Si3 C40 C39 -99.8(4) . . . . ?
C1 C2 C3 C4 2.2(7) . . . . ?
C1 C2 C3 C21 -175.7(4) . . . . ?
C1 C7 C8 C9 -179.6(5) . . . . ?
C1 C7 C12 Si1 0.9(7) . . . . ?
C1 C7 C12 C11 -177.8(5) . . . . ?
C2 C1 C6 C5 3.3(7) . . . . ?
C2 C1 C7 C8 120.5(5) . . . . ?
C2 C1 C7 C12 -62.1(7) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C2 C3 C21 C22 -61.8(6) . . . . ?
C2 C3 C21 C26 115.1(5) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C3 C4 C5 C35 -178.6(4) . . . . ?
C3 C21 C22 C23 178.1(4) . . . . ?
C3 C21 C26 Si2 2.3(6) . . . . ?
C3 C21 C26 C25 -177.8(4) . . . . ?
C4 C3 C21 C22 120.4(5) . . . . ?
C4 C3 C21 C26 -62.7(6) . . . . ?
C4 C5 C6 C1 -1.7(7) . . . . ?
C4 C5 C35 C36 -51.8(6) . . . . ?
C4 C5 C35 C40 127.7(5) . . . . ?
C5 C35 C36 C37 -178.9(4) . . . . ?
C5 C35 C40 Si3 -6.7(6) . . . . ?
C5 C35 C40 C39 177.4(4) . . . . ?
C6 C1 C2 C3 -3.6(7) . . . . ?
C6 C1 C7 C8 -58.8(7) . . . . ?
C6 C1 C7 C12 118.6(5) . . . . ?
C6 C5 C35 C36 129.3(5) . . . . ?
C6 C5 C35 C40 -51.2(6) . . . . ?
C7 C1 C2 C3 177.1(4) . . . . ?
C7 C1 C6 C5 -177.4(4) . . . . ?
C7 C8 C9 C10 -2.8(9) . . . . ?
C8 C7 C12 Si1 178.3(4) . . . . ?
C8 C7 C12 C11 -0.4(8) . . . . ?
C8 C9 C10 C11 0.2(9) . . . . ?
C9 C10 C11 C12 2.4(10) . . . . ?
C10 C11 C12 Si1 179.0(5) . . . . ?
C10 C11 C12 C7 -2.3(9) . . . . ?
C12 Si1 O2 C13 64.7(5) . . . . ?
C12 Si1 O3 C17 147.4(5) . . . . ?
C12 C7 C8 C9 2.9(8) . . . . ?
C21 C3 C4 C5 177.2(4) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C22 C21 C26 Si2 179.2(3) . . . . ?
C22 C21 C26 C25 -0.9(6) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
C24 C25 C26 Si2 180.0(4) . . . . ?
C24 C25 C26 C21 0.1(7) . . . . ?
C26 Si2 O5 C27 -171.3(4) . . . . ?
C26 Si2 O6 C31 90.0(5) . . . . ?
C26 C21 C22 C23 1.2(6) . . . . ?
C35 C5 C6 C1 177.3(4) . . . . ?
C35 C36 C37 C38 0.8(7) . . . . ?
C36 C35 C40 Si3 172.8(4) . . . . ?
C36 C35 C40 C39 -3.1(7) . . . . ?
C36 C37 C38 C39 -1.6(8) . . . . ?
C37 C38 C39 C40 -0.1(8) . . . . ?
C38 C39 C40 Si3 -173.8(4) . . . . ?
C38 C39 C40 C35 2.4(7) . . . . ?
C40 Si3 O8 C41 87.5(4) . . . . ?
C40 Si3 O9 C45 162.6(4) . . . . ?
C40 C35 C36 C37 1.6(7) . . . . ?
Si4 O11 C61 C62 86.0(6) . . . . ?
Si4 O11 C61 C63 -155.9(4) . . . . ?
Si4 O11 C61 C64 -36.0(7) . . . . ?
Si4 O12 C65 C66 63.1(7) . . . . ?
Si4 O12 C65 C67 -58.9(6) . . . . ?
Si4 O12 C65 C68 -177.6(4) . . . . ?
Si5 O14 C75 C76 54.0(15) . . . . ?
Si5 O14 C75 C77 179.9(12) . . . . ?
Si5 O14 C75 C78 -64.6(12) . . . . ?
Si5 O14 C75 C79 78.2(9) . . . . ?
Si5 O14 C75 C80 -166.3(8) . . . . ?
Si5 O14 C75 C81 -45.0(11) . . . . ?
Si5 O15 C82 C83 -81.8(7) . . . . ?
Si5 O15 C82 C84 160.0(4) . . . . ?
Si5 O15 C82 C85 41.7(6) . . . . ?
Si6 O17 C92 C93 151.7(4) . . . . ?
Si6 O17 C92 C94 31.6(6) . . . . ?
Si6 O17 C92 C95 -89.2(6) . . . . ?
Si6 O18 C96 C97 82.0(6) . . . . ?
Si6 O18 C96 C98 -39.9(8) . . . . ?
Si6 O18 C96 C99 -161.5(4) . . . . ?
O10 Si4 O11 C61 -27.6(5) . . . . ?
O10 Si4 O12 C65 172.9(4) . . . . ?
O10 Si4 C60 C55 35.2(5) . . . . ?
O10 Si4 C60 C59 -138.9(4) . . . . ?
O11 Si4 O12 C65 52.8(5) . . . . ?
O11 Si4 C60 C55 153.7(5) . . . . ?
O11 Si4 C60 C59 -20.3(5) . . . . ?
O12 Si4 O11 C61 88.1(5) . . . . ?
O12 Si4 C60 C55 -83.1(5) . . . . ?
O12 Si4 C60 C59 102.9(5) . . . . ?
O13 Si5 O14 C75 4.2(6) . . . . ?
O13 Si5 O15 C82 172.2(5) . . . . ?
O13 Si5 C74 C69 42.3(4) . . . . ?
O13 Si5 C74 C73 -134.5(3) . . . . ?
O14 Si5 O15 C82 52.7(5) . . . . ?
O14 Si5 C74 C69 162.8(3) . . . . ?
O14 Si5 C74 C73 -14.0(4) . . . . ?
O15 Si5 O14 C75 120.4(5) . . . . ?
O15 Si5 C74 C69 -74.8(4) . . . . ?
O15 Si5 C74 C73 108.4(4) . . . . ?
O16 Si6 O17 C92 34.7(4) . . . . ?
O16 Si6 O18 C96 70.0(5) . . . . ?
O16 Si6 C91 C86 36.7(5) . . . . ?
O16 Si6 C91 C90 -141.2(4) . . . . ?
O17 Si6 O18 C96 -50.0(5) . . . . ?
O17 Si6 C91 C86 155.8(4) . . . . ?
O17 Si6 C91 C90 -22.1(4) . . . . ?
O18 Si6 O17 C92 157.1(4) . . . . ?
O18 Si6 C91 C86 -86.0(4) . . . . ?
O18 Si6 C91 C90 96.0(4) . . . . ?
C49 C50 C51 C52 -3.0(7) . . . . ?
C49 C50 C51 C69 172.9(4) . . . . ?
C49 C55 C56 C57 171.1(5) . . . . ?
C49 C55 C60 Si4 14.5(7) . . . . ?
C49 C55 C60 C59 -171.4(5) . . . . ?
C50 C49 C54 C53 -1.6(7) . . . . ?
C50 C49 C55 C56 -125.8(5) . . . . ?
C50 C49 C55 C60 50.4(7) . . . . ?
C50 C51 C52 C53 2.0(7) . . . . ?
C50 C51 C69 C70 59.3(6) . . . . ?
C50 C51 C69 C74 -115.7(5) . . . . ?
C51 C52 C53 C54 -0.8(7) . . . . ?
C51 C52 C53 C86 176.0(4) . . . . ?
C51 C69 C70 C71 -175.9(4) . . . . ?
C51 C69 C74 Si5 -1.9(6) . . . . ?
C51 C69 C74 C73 175.0(4) . . . . ?
C52 C51 C69 C70 -125.0(5) . . . . ?
C52 C51 C69 C74 60.0(6) . . . . ?
C52 C53 C54 C49 0.6(7) . . . . ?
C52 C53 C86 C87 55.0(6) . . . . ?
C52 C53 C86 C91 -121.6(5) . . . . ?
C53 C86 C87 C88 -178.8(4) . . . . ?
C53 C86 C91 Si6 1.2(7) . . . . ?
C53 C86 C91 C90 179.1(4) . . . . ?
C54 C49 C50 C51 2.8(7) . . . . ?
C54 C49 C55 C56 53.4(7) . . . . ?
C54 C49 C55 C60 -130.4(5) . . . . ?
C54 C53 C86 C87 -128.2(5) . . . . ?
C54 C53 C86 C91 55.2(6) . . . . ?
C55 C49 C50 C51 -178.0(4) . . . . ?
C55 C49 C54 C53 179.3(4) . . . . ?
C55 C56 C57 C58 0.9(9) . . . . ?
C56 C55 C60 Si4 -169.3(4) . . . . ?
C56 C55 C60 C59 4.8(8) . . . . ?
C56 C57 C58 C59 3.6(9) . . . . ?
C57 C58 C59 C60 -3.9(10) . . . . ?
C58 C59 C60 Si4 174.1(5) . . . . ?
C58 C59 C60 C55 -0.3(9) . . . . ?
C60 Si4 O11 C61 -145.3(5) . . . . ?
C60 Si4 O12 C65 -65.7(5) . . . . ?
C60 C55 C56 C57 -5.2(8) . . . . ?
C69 C51 C52 C53 -173.7(4) . . . . ?
C69 C70 C71 C72 1.1(7) . . . . ?
C70 C69 C74 Si5 -176.8(3) . . . . ?
C70 C69 C74 C73 0.0(6) . . . . ?
C70 C71 C72 C73 -0.5(7) . . . . ?
C71 C72 C73 C74 -0.4(7) . . . . ?
C72 C73 C74 Si5 177.5(4) . . . . ?
C72 C73 C74 C69 0.6(7) . . . . ?
C74 Si5 O14 C75 -115.7(5) . . . . ?
C74 Si5 O15 C82 -68.2(5) . . . . ?
C74 C69 C70 C71 -0.8(7) . . . . ?
C86 C53 C54 C49 -176.2(4) . . . . ?
C86 C87 C88 C89 0.4(7) . . . . ?
C87 C86 C91 Si6 -175.3(4) . . . . ?
C87 C86 C91 C90 2.6(7) . . . . ?
C87 C88 C89 C90 0.8(8) . . . . ?
C88 C89 C90 C91 -0.3(8) . . . . ?
C89 C90 C91 Si6 176.7(4) . . . . ?
C89 C90 C91 C86 -1.4(8) . . . . ?
C91 Si6 O17 C92 -86.7(4) . . . . ?
C91 Si6 O18 C96 -167.5(5) . . . . ?
C91 C86 C87 C88 -2.1(7) . . . . ?

_olex2_date_sample_data_collection 2022-04-12
_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 1.937
_oxdiff_exptl_absorpt_empirical_full_min 0.389
####################################################################### 
# 
# 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_ah448
_database_code_depnum_ccdc_archive 'CCDC 2239280'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H138 K6 O18 Si6, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C132 H210 K8 N4 O30 Si6'
_chemical_formula_weight         2814.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C168 H286 N4 O36 K8 Si6'
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'

_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                   15.5349(4)
_cell_length_b                   16.9728(5)
_cell_length_c                   21.2514(6)
_cell_angle_alpha                112.666(3)
_cell_angle_beta                 95.795(2)
_cell_angle_gamma                108.276(2)
_cell_volume                     4749.9(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18920
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.3120
_cell_measurement_theta_min      3.3050
_shelx_estimated_absorpt_T_max   0.646
_shelx_estimated_absorpt_T_min   0.461
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.65a (Rigaku Oxford Diffraction, 2022)
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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1506
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 1 0.1070
-1 1 -1 0.1116
-1 2 2 0.1915
1 -2 -2 0.1619
0 1 2 0.1767
-2 2 -1 0.1418
2 -1 1 0.1023
1 0 1 0.1197
1 1 2 0.1485
2 0 1 0.1029
9 -2 3 0.0932
1 1 1 0.1379
-2 -1 -1 0.1208
-1 1 0 0.1628
1 0 0 0.0948
-2 1 0 0.1427
-1 0 0 0.1140
-8 -3 -1 0.1164
5 6 1 0.1297
2 1 -1 0.0886
10 0 -4 0.0954
2 9 -2 0.1351
-10 4 3 0.1568
2 1 -2 0.0997
5 7 -7 0.1081
-1 11 -4 0.1513
-2 1 1 0.1728
-9 1 7 0.1673
0 1 -2 0.0930
4 1 -13 0.1107
-5 11 -5 0.1503
-2 4 -13 0.0820
5 -7 11 0.1184
0 0 -1 0.1007
-2 1 -2 0.0866
-1 0 -2 0.0779
-1 -1 1 0.1324
-2 -7 12 0.1350
-1 0 2 0.1647
1 -6 13 0.1210
-4 2 12 0.1718
2 0 12 0.1403
4 7 -11 0.0956
-7 0 -5 0.0919
-9 3 -4 0.0997

_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.198
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
1.0000 -1.0000 1.0000 0.0588 -0.0837 -0.0843
-1.0000 1.0000 -1.0000 -0.0588 0.0837 0.0843
-1.0000 2.0000 2.0000 0.0825 -0.1287 0.2531
1.0000 -2.0000 -2.0000 -0.0825 0.1287 -0.2531
-0.0000 1.0000 2.0000 0.1170 -0.1406 0.1398
-2.0000 2.0000 -1.0000 -0.0933 0.0956 0.1976
2.0000 -1.0000 1.0000 0.1616 -0.0926 -0.1159
1.0000 0.0000 1.0000 0.1271 -0.0807 -0.0026
1.0000 1.0000 2.0000 0.2198 -0.1495 0.1081
2.0000 0.0000 1.0000 0.2300 -0.0896 -0.0342
9.2595 -2.3395 3.0158 0.8656 -0.3059 -0.3965
1.0000 1.0000 1.0000 0.1955 -0.0777 0.0791
-2.0000 -1.0000 -1.0000 -0.2983 0.0866 -0.0474
-1.0000 1.0000 -0.0000 -0.0345 0.0119 0.1133
1.0000 0.0000 -0.0000 0.1028 -0.0089 -0.0316
-2.0000 1.0000 -0.0000 -0.1373 0.0208 0.1450
-1.0000 -0.0000 0.0000 -0.1028 0.0089 0.0316
-7.6107 -2.7068 -0.9830 -0.9915 0.1300 -0.0088
4.8041 5.8185 1.3400 0.9242 -0.1214 0.3621
2.0000 1.0000 -1.0000 0.2497 0.0571 -0.0107
9.5709 0.0059 -3.5131 0.8991 0.1673 -0.4045
2.3274 8.8206 -1.9682 0.7942 0.1473 0.5895
-9.8889 4.2100 3.0973 -0.6538 -0.1219 0.7468
2.0000 1.0000 -2.0000 0.2253 0.1289 -0.0397
4.9528 7.3910 -6.7370 0.8505 0.4622 0.2511
-0.7152 10.5146 -3.6687 0.5558 0.3016 0.7747
-2.0000 1.0000 1.0000 -0.1130 -0.0510 0.1740
-9.2537 0.9012 6.6919 -0.7272 -0.3957 0.5609
-0.0000 1.0000 -2.0000 0.0197 0.1467 0.0235
3.8133 0.5013 -12.7733 0.1157 0.8850 -0.4509
-5.2740 10.6950 -5.2594 0.0607 0.4568 0.8875
-2.1300 3.6442 -12.9310 -0.2845 0.9586 -0.0108
4.5045 -7.0223 11.4834 0.2626 -0.8859 -0.3823
0.0000 -0.0000 -1.0000 -0.0243 0.0718 -0.0291
-2.0000 1.0000 -2.0000 -0.1860 0.1644 0.0868
-1.0000 -0.0000 -2.0000 -0.1515 0.1525 -0.0265
-1.0000 -1.0000 1.0000 -0.1468 -0.0660 -0.0210
-2.1567 -7.3444 12.3392 -0.4236 -0.8892 -0.1729
-1.0000 0.0000 2.0000 -0.0542 -0.1348 0.0898
0.7088 -6.2193 13.4332 -0.0254 -0.9898 -0.1400
-4.1553 1.8502 11.5361 -0.0203 -0.7860 0.6178
1.9283 -0.2647 11.5826 0.4619 -0.8498 0.2540
3.9529 6.8788 -11.1806 0.6046 0.7886 0.1118
-7.3749 -0.2808 -5.0764 -0.9010 0.4292 0.0629
-9.1034 3.2793 -4.1290 -0.8124 0.3873 0.4359

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41088
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.465
_diffrn_reflns_theta_min         2.912
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(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 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00   8.00   1.00    6.00    --  -42.88  95.00 163.00   89
  2  ω     25.00  64.00   1.00    6.00    --   42.88 -95.00  53.00   39
  3  ω    114.00 166.00   1.00   24.00    --  103.49  95.00 163.00   52
  4  ω     48.00  73.00   1.00   24.00    --  103.49 -95.00  53.00   25
  5  ω   -117.00 -21.00   1.00    6.00    --  -42.88 -37.00 -60.00   96
  6  ω   -117.00 -19.00   1.00    6.00    --  -42.88 -37.00  30.00   98
  7  ω     71.00  98.00   1.00    6.00    --   42.88  57.00 -60.00   27
  8  ω     15.00  66.00   1.00    6.00    --   42.88  57.00 -60.00   51
  9  ω    148.00 175.00   1.00   24.00    --  103.49 111.00-120.00   27
 10  ω    112.00 139.00   1.00   24.00    --  103.49 111.00  30.00   27
 11  ω     28.00 132.00   1.00   24.00    --  103.49 -30.00  30.00  104
 12  ω    136.00 163.00   1.00   24.00    --  103.49 111.00-150.00   27
 13  ω     49.00 107.00   1.00   24.00    --  103.49-111.00-180.00   58
 14  ω    104.00 130.00   1.00   24.00    --  103.49 111.00-120.00   26
 15  ω     50.00  98.00   1.00   24.00    --  103.49-111.00 -30.00   48
 16  ω    105.00 163.00   1.00   24.00    --  103.49 111.00  90.00   58
 17  ω    145.00 175.00   1.00   24.00    --  103.49 111.00  30.00   30
 18  ω     78.00 177.00   1.00   24.00    --  103.49  45.00-150.00   99
 19  ω    104.00 176.00   1.00   24.00    --  103.49 111.00 120.00   72
 20  ω     44.00 109.00   1.00   24.00    --  103.49-111.00  90.00   65
 21  ω     84.00 109.00   1.00   24.00    --  103.49-111.00   0.00   25
 22  ω    133.00 160.00   1.00   24.00    --  103.49 111.00   0.00   27
 23  ω     37.00  64.00   1.00   24.00    --  103.49 -94.00-150.00   27
 24  ω     33.00 109.00   1.00   24.00    --  103.49-111.00-120.00   76
 25  ω     37.00 124.00   1.00   24.00    --  103.49 -30.00-180.00   87
;
_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      0.1028264000
_diffrn_orient_matrix_UB_12      0.0683387000
_diffrn_orient_matrix_UB_13      0.0243220000
_diffrn_orient_matrix_UB_21      -0.0088821000
_diffrn_orient_matrix_UB_22      0.0030166000
_diffrn_orient_matrix_UB_23      -0.0718203000
_diffrn_orient_matrix_UB_31      -0.0316470000
_diffrn_orient_matrix_UB_32      0.0816657000
_diffrn_orient_matrix_UB_33      0.0290603000
_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                14570
_reflns_number_total             18336
_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 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.65a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         18336
_refine_ls_number_restraints     898
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.038
_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)+(0.0670P)²+0.1620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1167
_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
 C60-C54 = C49-C72
 2.4 with sigma of 0.02
 C49-C61
 2.4 with sigma of 0.02
 N1-C55 \\sim N1-C61 \\sim N1-C49 \\sim N3-C55 \\sim N3-C49 \\sim N3-C72 \\sim
N12-C54 \\sim N2-C54 \\sim N2-
 C60 \\sim N12-C60 \\sim N12-C67 \\sim N2-C66
 with sigma of 0.02
 O16-C71 \\sim O16-C70 \\sim O14-C62 \\sim O14-C63 \\sim O17-C69 \\sim O17-C68
\\sim O15-C64 \\sim O15-C65
 with sigma of 0.02
 C72-C71 \\sim C62-C61 \\sim C70-C69 \\sim C64-C63 \\sim C68-C67 \\sim C66-C65
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O14 \\sim O15 \\sim O16 \\sim O17 \\sim N1 \\sim N2 \\sim N3 \\sim N12 \\sim
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 K4, O10, O11, O12, O13, O14, O15, O16, O17, N1, N2, N3, N12, C49, C50, C51,
 C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67,
  C68, C69, C70, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O16)=Sof(O17)=Sof(N3)=Sof(N12)=Sof(H49C)=Sof(H49D)=Sof(H54C)=Sof(H54D)=
 Sof(H55C)=Sof(H55D)=Sof(H60C)=Sof(H60D)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=
 Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=1-FVAR(1)
 Sof(O14)=Sof(O15)=Sof(N1)=Sof(N2)=Sof(H49A)=Sof(H49B)=Sof(H54A)=Sof(H54B)=
 Sof(H55A)=Sof(H55B)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=
 Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C49(H49C,H49D), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,
 H52B), C53(H53A,H53B), C54(H54A,H54B), C54(H54C,H54D), C55(H55A,H55B),
 C55(H55C,H55D), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B),
  C60(H60A,H60B), C60(H60C,H60D), 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)
6.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)
6.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)
;
_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
K1 K 0.33715(3) 0.48736(3) 0.05162(2) 0.04121(9) Uani 1 1 d . . . . .
K2 K 0.38408(3) 0.48995(3) -0.12083(2) 0.04260(9) Uani 1 1 d . . . . .
K3 K 0.56964(3) 0.69705(3) 0.03731(2) 0.04294(9) Uani 1 1 d . . . . .
Si1 Si 0.40018(3) 0.39683(3) 0.16198(2) 0.03659(10) Uani 1 1 d . . . . .
Si2 Si 0.35042(4) 0.69849(3) 0.03468(2) 0.03805(11) Uani 1 1 d . . . . .
Si3 Si 0.78366(3) 0.71601(3) 0.14424(2) 0.04012(11) Uani 1 1 d . . . . .
O1 O 0.43252(9) 0.40449(8) 0.09603(6) 0.0400(3) Uani 1 1 d . . . . .
O2 O 0.37126(10) 0.29493(9) 0.16262(7) 0.0483(3) Uani 1 1 d . . . . .
O3 O 0.30096(9) 0.41555(8) 0.16430(6) 0.0385(3) Uani 1 1 d . . . . .
O4 O 0.38304(9) 0.61598(8) 0.00270(6) 0.0401(3) Uani 1 1 d . . . . .
O5 O 0.26744(11) 0.70347(10) -0.01685(7) 0.0488(3) Uani 1 1 d . . . . .
O6 O 0.44085(10) 0.79681(8) 0.05602(6) 0.0423(3) Uani 1 1 d . . . . .
O7 O 0.69790(9) 0.64224(9) 0.08059(6) 0.0416(3) Uani 1 1 d . . . . .
O8 O 0.88533(10) 0.75283(11) 0.12600(7) 0.0524(3) Uani 1 1 d . . . . .
O9 O 0.80308(9) 0.66919(9) 0.19746(6) 0.0433(3) Uani 1 1 d . . . . .
C1 C 0.53525(12) 0.62873(11) 0.23594(8) 0.0342(3) Uani 1 1 d . . . . .
C2 C 0.44524(12) 0.62465(11) 0.21048(9) 0.0361(3) Uani 1 1 d . . . . .
H2 H 0.391572 0.577750 0.209863 0.043 Uiso 1 1 calc R U . . .
C3 C 0.43241(12) 0.68685(11) 0.18627(8) 0.0335(3) Uani 1 1 d . . . . .
C4 C 0.51236(13) 0.75636(12) 0.18637(9) 0.0378(3) Uani 1 1 d . . . . .
H4 H 0.504765 0.799871 0.170855 0.045 Uiso 1 1 calc R U . . .
C5 C 0.60333(12) 0.76120(11) 0.20948(8) 0.0349(3) Uani 1 1 d . . . . .
C6 C 0.61340(12) 0.69894(12) 0.23462(9) 0.0376(3) Uani 1 1 d . . . . .
H6 H 0.674699 0.703668 0.251446 0.045 Uiso 1 1 calc R U . . .
C7 C 0.54942(12) 0.57235(12) 0.27051(9) 0.0373(3) Uani 1 1 d . . . . .
C8 C 0.62399(14) 0.61735(14) 0.33199(10) 0.0477(4) Uani 1 1 d . . . . .
H8 H 0.662312 0.680455 0.346900 0.057 Uiso 1 1 calc R U . . .
C9 C 0.64355(16) 0.57368(16) 0.37124(11) 0.0541(5) Uani 1 1 d . . . . .
H9 H 0.694570 0.606396 0.412045 0.065 Uiso 1 1 calc R U . . .
C10 C 0.58835(17) 0.48192(16) 0.35079(11) 0.0546(5) Uani 1 1 d . . . . .
H10 H 0.600383 0.451050 0.377553 0.066 Uiso 1 1 calc R U . . .
C11 C 0.51526(15) 0.43598(14) 0.29059(11) 0.0471(4) Uani 1 1 d . . . . .
H11 H 0.478020 0.372933 0.276931 0.057 Uiso 1 1 calc R U . . .
C12 C 0.49279(13) 0.47692(12) 0.24844(9) 0.0379(4) Uani 1 1 d . . . . .
C13 C 0.38384(17) 0.21167(14) 0.12477(11) 0.0521(5) Uani 1 1 d . . . . .
C14 C 0.4831(2) 0.2317(2) 0.11752(14) 0.0714(7) Uani 1 1 d . . . . .
H14A H 0.494331 0.263139 0.087162 0.107 Uiso 1 1 calc R U . . .
H14B H 0.492587 0.173563 0.096550 0.107 Uiso 1 1 calc R U . . .
H14C H 0.526871 0.271523 0.164151 0.107 Uiso 1 1 calc R U . . .
C15 C 0.3614(2) 0.15665(17) 0.16718(15) 0.0770(8) Uani 1 1 d . . . . .
H15A H 0.408279 0.189188 0.212568 0.116 Uiso 1 1 calc R U . . .
H15B H 0.362526 0.095303 0.141000 0.116 Uiso 1 1 calc R U . . .
H15C H 0.299116 0.150019 0.175294 0.116 Uiso 1 1 calc R U . . .
C16 C 0.3136(2) 0.15889(17) 0.05324(13) 0.0689(6) Uani 1 1 d . . . . .
H16A H 0.327564 0.194316 0.025860 0.103 Uiso 1 1 calc R U . . .
H16B H 0.250171 0.149598 0.059687 0.103 Uiso 1 1 calc R U . . .
H16C H 0.317663 0.098706 0.028007 0.103 Uiso 1 1 calc R U . . .
C17 C 0.23618(13) 0.40690(13) 0.20728(10) 0.0425(4) Uani 1 1 d . . . . .
C18 C 0.28410(16) 0.47541(17) 0.28448(11) 0.0582(5) Uani 1 1 d . . . . .
H18A H 0.335339 0.460779 0.301444 0.087 Uiso 1 1 calc R U . . .
H18B H 0.238422 0.471020 0.312845 0.087 Uiso 1 1 calc R U . . .
H18C H 0.309251 0.538354 0.288618 0.087 Uiso 1 1 calc R U . . .
C19 C 0.19591(17) 0.30916(15) 0.20011(13) 0.0577(5) Uani 1 1 d . . . . .
H19A H 0.167243 0.265613 0.150303 0.087 Uiso 1 1 calc R U . . .
H19B H 0.148326 0.304299 0.226900 0.087 Uiso 1 1 calc R U . . .
H19C H 0.246159 0.294440 0.218495 0.087 Uiso 1 1 calc R U . . .
C20 C 0.15763(15) 0.43008(16) 0.18019(12) 0.0533(5) Uani 1 1 d . . . . .
H20A H 0.183948 0.491481 0.181605 0.080 Uiso 1 1 calc R U . . .
H20B H 0.113387 0.429761 0.209947 0.080 Uiso 1 1 calc R U . . .
H20C H 0.124907 0.383934 0.131557 0.080 Uiso 1 1 calc R U . . .
C21 C 0.33713(12) 0.68638(11) 0.16995(9) 0.0350(3) Uani 1 1 d . . . . .
C22 C 0.28216(13) 0.67509(12) 0.21695(10) 0.0409(4) Uani 1 1 d . . . . .
H22 H 0.307740 0.667237 0.255614 0.049 Uiso 1 1 calc R U . . .
C23 C 0.19292(14) 0.67491(14) 0.20947(11) 0.0474(4) Uani 1 1 d . . . . .
H23 H 0.157546 0.665940 0.241827 0.057 Uiso 1 1 calc R U . . .
C24 C 0.15577(14) 0.68798(15) 0.15418(11) 0.0499(4) Uani 1 1 d . . . . .
H24 H 0.094604 0.688637 0.148206 0.060 Uiso 1 1 calc R U . . .
C25 C 0.20873(15) 0.70010(15) 0.10756(10) 0.0483(4) Uani 1 1 d . . . . .
H25 H 0.182433 0.709708 0.070129 0.058 Uiso 1 1 calc R U . . .
C26 C 0.29896(13) 0.69899(12) 0.11247(9) 0.0386(4) Uani 1 1 d . . . . .
C27 C 0.20157(16) 0.64155(16) -0.08252(11) 0.0546(5) Uani 1 1 d . . . . .
C28 C 0.15553(19) 0.54685(17) -0.08615(14) 0.0660(6) Uani 1 1 d . . . . .
H28A H 0.127146 0.551940 -0.046345 0.099 Uiso 1 1 calc R U . . .
H28B H 0.202647 0.520152 -0.084009 0.099 Uiso 1 1 calc R U . . .
H28C H 0.106882 0.506913 -0.130460 0.099 Uiso 1 1 calc R U . . .
C29 C 0.1286(2) 0.6830(2) -0.08727(16) 0.0837(8) Uani 1 1 d . . . . .
H29A H 0.083229 0.645338 -0.133349 0.126 Uiso 1 1 calc R U . . .
H29B H 0.159692 0.746190 -0.081562 0.126 Uiso 1 1 calc R U . . .
H29C H 0.096061 0.684226 -0.049951 0.126 Uiso 1 1 calc R U . . .
C30 C 0.2524(2) 0.63890(19) -0.14037(12) 0.0693(6) Uani 1 1 d . . . . .
H30A H 0.302593 0.616986 -0.134556 0.104 Uiso 1 1 calc R U . . .
H30B H 0.279260 0.701134 -0.137373 0.104 Uiso 1 1 calc R U . . .
H30C H 0.207986 0.596866 -0.186464 0.104 Uiso 1 1 calc R U . . .
C31 C 0.44953(18) 0.89095(13) 0.07738(11) 0.0522(5) Uani 1 1 d . . . . .
C32 C 0.4154(3) 0.92325(17) 0.14346(13) 0.0763(8) Uani 1 1 d . . . . .
H32A H 0.429390 0.989652 0.161670 0.115 Uiso 1 1 calc R U . . .
H32B H 0.447168 0.911520 0.179138 0.115 Uiso 1 1 calc R U . . .
H32C H 0.347616 0.889495 0.132332 0.115 Uiso 1 1 calc R U . . .
C33 C 0.3968(2) 0.90106(16) 0.01876(13) 0.0632(6) Uani 1 1 d . . . . .
H33A H 0.329238 0.869541 0.011201 0.095 Uiso 1 1 calc R U . . .
H33B H 0.415204 0.873389 -0.024745 0.095 Uiso 1 1 calc R U . . .
H33C H 0.411779 0.966797 0.031928 0.095 Uiso 1 1 calc R U . . .
C34 C 0.5544(2) 0.94626(15) 0.09290(14) 0.0702(7) Uani 1 1 d . . . . .
H34A H 0.565441 1.011391 0.106391 0.105 Uiso 1 1 calc R U . . .
H34B H 0.576551 0.921824 0.050684 0.105 Uiso 1 1 calc R U . . .
H34C H 0.588407 0.941023 0.131563 0.105 Uiso 1 1 calc R U . . .
C35 C 0.68714(13) 0.83869(12) 0.21605(9) 0.0395(4) Uani 1 1 d . . . . .
C36 C 0.68498(15) 0.92726(13) 0.24746(12) 0.0518(5) Uani 1 1 d . . . . .
H36 H 0.629609 0.933289 0.260039 0.062 Uiso 1 1 calc R U . . .
C37 C 0.76082(17) 1.00597(15) 0.26067(15) 0.0641(6) Uani 1 1 d . . . . .
H37 H 0.757827 1.065175 0.282768 0.077 Uiso 1 1 calc R U . . .
C38 C 0.84086(17) 0.99774(15) 0.24146(14) 0.0636(6) Uani 1 1 d . . . . .
H38 H 0.893739 1.051353 0.250683 0.076 Uiso 1 1 calc R U . . .
C39 C 0.84377(15) 0.91127(14) 0.20880(12) 0.0533(5) Uani 1 1 d . . . . .
H39 H 0.899033 0.906846 0.195025 0.064 Uiso 1 1 calc R U . . .
C40 C 0.76872(13) 0.82925(13) 0.19490(9) 0.0421(4) Uani 1 1 d . . . . .
C41 C 0.91177(14) 0.73893(14) 0.06105(10) 0.0455(4) Uani 1 1 d . . . . .
C42 C 0.84684(17) 0.75636(16) 0.01408(11) 0.0551(5) Uani 1 1 d . . . . .
H42A H 0.783202 0.709859 0.000378 0.083 Uiso 1 1 calc R U . . .
H42B H 0.868907 0.752293 -0.028242 0.083 Uiso 1 1 calc R U . . .
H42C H 0.846564 0.818151 0.039829 0.083 Uiso 1 1 calc R U . . .
C43 C 1.01143(15) 0.80830(16) 0.08071(12) 0.0562(5) Uani 1 1 d . . . . .
H43A H 1.034294 0.799231 0.038131 0.084 Uiso 1 1 calc R U . . .
H43B H 1.051743 0.799274 0.113662 0.084 Uiso 1 1 calc R U . . .
H43C H 1.012593 0.871183 0.103026 0.084 Uiso 1 1 calc R U . . .
C44 C 0.90960(16) 0.64157(16) 0.02611(12) 0.0553(5) Uani 1 1 d . . . . .
H44A H 0.846456 0.597011 0.017606 0.083 Uiso 1 1 calc R U . . .
H44B H 0.954488 0.634089 0.056987 0.083 Uiso 1 1 calc R U . . .
H44C H 0.926443 0.630662 -0.018856 0.083 Uiso 1 1 calc R U . . .
C45 C 0.87594(14) 0.69923(16) 0.25883(10) 0.0502(4) Uani 1 1 d . . . . .
C46 C 0.88030(18) 0.78858(19) 0.31671(12) 0.0660(6) Uani 1 1 d . . . . .
H46A H 0.926220 0.805461 0.359585 0.099 Uiso 1 1 calc R U . . .
H46B H 0.818483 0.780133 0.326337 0.099 Uiso 1 1 calc R U . . .
H46C H 0.899006 0.837884 0.301639 0.099 Uiso 1 1 calc R U . . .
C47 C 0.97066(16) 0.71303(18) 0.24093(12) 0.0596(5) Uani 1 1 d . . . . .
H47A H 0.988309 0.764075 0.227653 0.089 Uiso 1 1 calc R U . . .
H47B H 0.966289 0.656237 0.201529 0.089 Uiso 1 1 calc R U . . .
H47C H 1.018193 0.727647 0.282127 0.089 Uiso 1 1 calc R U . . .
C48 C 0.84913(19) 0.62217(19) 0.28144(13) 0.0666(6) Uani 1 1 d . . . . .
H48A H 0.894313 0.640241 0.325058 0.100 Uiso 1 1 calc R U . . .
H48B H 0.849431 0.565744 0.244345 0.100 Uiso 1 1 calc R U . . .
H48C H 0.786314 0.610711 0.289544 0.100 Uiso 1 1 calc R U . . .
K4 K 0.65094(3) 0.86350(3) 0.56621(2) 0.04770(10) Uani 1 1 d . . . . .
O10 O 0.63764(15) 0.84834(12) 0.43155(8) 0.0699(4) Uani 1 1 d . . . . .
O11 O 0.81540(13) 0.94823(12) 0.52940(9) 0.0685(4) Uani 1 1 d . . . . .
O12 O 0.52867(12) 0.96268(12) 0.59613(8) 0.0658(4) Uani 1 1 d . . . . .
O13 O 0.69744(12) 1.01627(10) 0.69700(8) 0.0632(4) Uani 1 1 d . . . . .
O14 O 0.5306(3) 0.6872(2) 0.5445(2) 0.0649(8) Uani 0.740(7) 1 d D U P A 1
O15 O 0.7218(3) 0.7558(3) 0.6158(2) 0.0603(8) Uani 0.740(7) 1 d D U P A 1
O16 O 0.5034(8) 0.6876(7) 0.5216(6) 0.0660(19) Uani 0.260(7) 1 d D U P A 2
O17 O 0.6851(8) 0.7337(7) 0.6015(6) 0.0604(18) Uani 0.260(7) 1 d D U P A 2
N1 N 0.4565(4) 0.7795(4) 0.4680(3) 0.0814(13) Uani 0.740(7) 1 d D U P A 1
N2 N 0.8417(5) 0.9465(4) 0.6640(3) 0.0709(13) Uani 0.740(7) 1 d D U P A 1
N3 N 0.4707(12) 0.7926(11) 0.4715(8) 0.084(3) Uani 0.260(7) 1 d D U P A 2
N12 N 0.8513(16) 0.9352(9) 0.6682(9) 0.069(3) Uani 0.260(7) 1 d D U P A 2
C49 C 0.4726(2) 0.7603(3) 0.39763(15) 0.1026(12) Uani 1 1 d D . . . .
H49A H 0.413769 0.747240 0.365543 0.123 Uiso 0.740(7) 1 calc R U P A 1
H49B H 0.485986 0.703376 0.380285 0.123 Uiso 0.740(7) 1 calc R U P A 1
H49C H 0.411924 0.748150 0.368296 0.123 Uiso 0.260(7) 1 calc R U P A 2
H49D H 0.484111 0.702347 0.381024 0.123 Uiso 0.260(7) 1 calc R U P A 2
C50 C 0.5493(3) 0.8340(3) 0.39222(13) 0.0914(10) Uani 1 1 d . . . . .
H50A H 0.550047 0.816071 0.342144 0.110 Uiso 1 1 calc R U . . .
H50B H 0.538356 0.892221 0.410562 0.110 Uiso 1 1 calc R U . . .
C51 C 0.7145(3) 0.9077(2) 0.42071(14) 0.0821(8) Uani 1 1 d . . . . .
H51A H 0.714872 0.971084 0.440534 0.099 Uiso 1 1 calc R U . . .
H51B H 0.709395 0.886401 0.369569 0.099 Uiso 1 1 calc R U . . .
C52 C 0.8023(2) 0.9082(2) 0.45553(15) 0.0800(8) Uani 1 1 d . . . . .
H52A H 0.799441 0.844109 0.438510 0.096 Uiso 1 1 calc R U . . .
H52B H 0.856078 0.943957 0.443294 0.096 Uiso 1 1 calc R U . . .
C53 C 0.9007(2) 0.9515(2) 0.56357(18) 0.0866(8) Uani 1 1 d . . . . .
H53A H 0.953671 0.986265 0.550119 0.104 Uiso 1 1 calc R U . . .
H53B H 0.898921 0.887898 0.548528 0.104 Uiso 1 1 calc R U . . .
C54 C 0.9148(2) 0.9971(2) 0.64118(18) 0.0934(9) Uani 1 1 d D . . . .
H54A H 0.976093 1.002278 0.664553 0.112 Uiso 0.740(7) 1 calc R U P A 1
H54B H 0.916023 1.060401 0.655768 0.112 Uiso 0.740(7) 1 calc R U P A 1
H54C H 0.902255 1.054345 0.654423 0.112 Uiso 0.260(7) 1 calc R U P A 2
H54D H 0.980974 1.014877 0.664379 0.112 Uiso 0.260(7) 1 calc R U P A 2
C55 C 0.4162(2) 0.8523(3) 0.48831(17) 0.1022(12) Uani 1 1 d D U . . .
H55A H 0.348075 0.823269 0.465875 0.123 Uiso 0.740(7) 1 calc R U P A 1
H55B H 0.445292 0.897464 0.470352 0.123 Uiso 0.740(7) 1 calc R U P A 1
H55C H 0.348704 0.814002 0.466274 0.123 Uiso 0.260(7) 1 calc R U P A 2
H55D H 0.435784 0.897724 0.468896 0.123 Uiso 0.260(7) 1 calc R U P A 2
C56 C 0.4318(2) 0.9025(2) 0.56693(16) 0.0890(10) Uani 1 1 d . . . . .
H56A H 0.391826 0.938911 0.578039 0.107 Uiso 1 1 calc R U . . .
H56B H 0.415480 0.857694 0.587107 0.107 Uiso 1 1 calc R U . . .
C57 C 0.54836(19) 1.01919(17) 0.66979(12) 0.0642(6) Uani 1 1 d . . . . .
H57A H 0.528551 0.979877 0.694222 0.077 Uiso 1 1 calc R U . . .
H57B H 0.513168 1.060295 0.678410 0.077 Uiso 1 1 calc R U . . .
C58 C 0.65039(19) 1.07542(15) 0.69755(11) 0.0600(6) Uani 1 1 d . . . . .
H58A H 0.672454 1.106437 0.667839 0.072 Uiso 1 1 calc R U . . .
H58B H 0.663510 1.123531 0.746222 0.072 Uiso 1 1 calc R U . . .
C59 C 0.7928(2) 1.0678(2) 0.73497(17) 0.0998(12) Uani 1 1 d . . . . .
H59A H 0.796919 1.109551 0.783972 0.120 Uiso 1 1 calc R U . . .
H59B H 0.825037 1.106053 0.712621 0.120 Uiso 1 1 calc R U . . .
C60 C 0.8395(3) 1.0022(3) 0.73527(15) 0.1073(13) Uani 1 1 d D . . . .
H60A H 0.904212 1.037882 0.765617 0.129 Uiso 0.740(7) 1 calc R U P A 1
H60B H 0.804665 0.961397 0.754888 0.129 Uiso 0.740(7) 1 calc R U P A 1
H60C H 0.804297 0.964930 0.757240 0.129 Uiso 0.260(7) 1 calc R U P A 2
H60D H 0.902843 1.040524 0.767499 0.129 Uiso 0.260(7) 1 calc R U P A 2
C61 C 0.4062(4) 0.6953(4) 0.4761(3) 0.0909(15) Uani 0.740(7) 1 d D U P A 1
H61A H 0.350443 0.656076 0.435598 0.109 Uiso 0.740(7) 1 calc R U P A 1
H61B H 0.383061 0.714733 0.519066 0.109 Uiso 0.740(7) 1 calc R U P A 1
C62 C 0.4576(4) 0.6361(3) 0.4811(3) 0.0791(12) Uani 0.740(7) 1 d D U P A 1
H62A H 0.414030 0.579309 0.481249 0.095 Uiso 0.740(7) 1 calc R U P A 1
H62B H 0.484382 0.617642 0.439932 0.095 Uiso 0.740(7) 1 calc R U P A 1
C63 C 0.5754(4) 0.6304(3) 0.5543(3) 0.0669(10) Uani 0.740(7) 1 d D U P A 1
H63A H 0.603318 0.607877 0.514415 0.080 Uiso 0.740(7) 1 calc R U P A 1
H63B H 0.529019 0.576108 0.555764 0.080 Uiso 0.740(7) 1 calc R U P A 1
C64 C 0.6502(4) 0.6851(3) 0.6218(2) 0.0675(10) Uani 0.740(7) 1 d D U P A 1
H64A H 0.623334 0.712750 0.661009 0.081 Uiso 0.740(7) 1 calc R U P A 1
H64B H 0.676581 0.644084 0.632188 0.081 Uiso 0.740(7) 1 calc R U P A 1
C65 C 0.7991(4) 0.8025(4) 0.6769(2) 0.0696(10) Uani 0.740(7) 1 d D U P A 1
H65A H 0.823284 0.757604 0.682717 0.084 Uiso 0.740(7) 1 calc R U P A 1
H65B H 0.778317 0.831494 0.719427 0.084 Uiso 0.740(7) 1 calc R U P A 1
C66 C 0.8746(3) 0.8749(4) 0.6683(3) 0.0694(11) Uani 0.740(7) 1 d D U P A 1
H66A H 0.930017 0.904367 0.708792 0.083 Uiso 0.740(7) 1 calc R U P A 1
H66B H 0.893705 0.845738 0.624836 0.083 Uiso 0.740(7) 1 calc R U P A 1
C67 C 0.8417(11) 0.8423(9) 0.6655(8) 0.068(2) Uani 0.260(7) 1 d D U P A 2
H67A H 0.862384 0.811473 0.623462 0.082 Uiso 0.260(7) 1 calc R U P A 2
H67B H 0.890052 0.856548 0.706756 0.082 Uiso 0.260(7) 1 calc R U P A 2
C68 C 0.7556(11) 0.7684(9) 0.6639(7) 0.072(2) Uani 0.260(7) 1 d D U P A 2
H68A H 0.771836 0.717317 0.665952 0.086 Uiso 0.260(7) 1 calc R U P A 2
H68B H 0.731821 0.794341 0.705504 0.086 Uiso 0.260(7) 1 calc R U P A 2
C69 C 0.6039(10) 0.6630(8) 0.5979(7) 0.062(2) Uani 0.260(7) 1 d D U P A 2
H69A H 0.576190 0.688893 0.637018 0.075 Uiso 0.260(7) 1 calc R U P A 2
H69B H 0.621456 0.614374 0.603576 0.075 Uiso 0.260(7) 1 calc R U P A 2
C70 C 0.5333(10) 0.6212(7) 0.5296(7) 0.066(2) Uani 0.260(7) 1 d D U P A 2
H70A H 0.560881 0.595342 0.490399 0.079 Uiso 0.260(7) 1 calc R U P A 2
H70B H 0.478735 0.569915 0.527756 0.079 Uiso 0.260(7) 1 calc R U P A 2
C71 C 0.4389(10) 0.6469(9) 0.4551(8) 0.077(3) Uani 0.260(7) 1 d D U P A 2
H71A H 0.394866 0.583969 0.444111 0.092 Uiso 0.260(7) 1 calc R U P A 2
H71B H 0.471859 0.643236 0.417152 0.092 Uiso 0.260(7) 1 calc R U P A 2
C72 C 0.3890(10) 0.7102(11) 0.4633(9) 0.089(3) Uani 0.260(7) 1 d D U P A 2
H72A H 0.364025 0.722615 0.505614 0.107 Uiso 0.260(7) 1 calc R U P A 2
H72B H 0.337991 0.687422 0.421020 0.107 Uiso 0.260(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 K2 3.8221(5) . ?
K1 K2 4.2776(6) 2_665 ?
K1 K3 3.7818(5) 2_665 ?
K1 Si1 3.4754(6) . ?
K1 Si2 3.6823(6) . ?
K1 O1 2.6669(13) . ?
K1 O3 3.1027(12) . ?
K1 O4 2.6977(12) . ?
K1 O7 2.6844(13) 2_665 ?
K1 C2 3.1598(17) . ?
K1 C3 3.2213(16) . ?
K1 C21 3.3448(16) . ?
K2 K3 3.8137(6) . ?
K2 Si1 3.6794(6) 2_665 ?
K2 Si3 3.4558(6) 2_665 ?
K2 O1 2.7152(13) 2_665 ?
K2 O4 2.6777(12) . ?
K2 O7 2.7007(13) 2_665 ?
K2 O9 3.0215(14) 2_665 ?
K2 C1 3.1650(16) 2_665 ?
K2 C6 3.2016(17) 2_665 ?
K2 C7 3.3255(17) 2_665 ?
K3 Si2 3.4083(6) . ?
K3 Si3 3.6825(6) . ?
K3 O1 2.6799(12) 2_665 ?
K3 O4 2.6693(14) . ?
K3 O6 2.9655(13) . ?
K3 O7 2.6707(13) . ?
K3 C4 3.2424(17) . ?
K3 C5 3.3214(16) . ?
K3 C35 3.5141(18) . ?
Si1 O1 1.5734(12) . ?
Si1 O2 1.6507(13) . ?
Si1 O3 1.6704(13) . ?
Si1 C12 1.8995(19) . ?
Si2 O4 1.5688(12) . ?
Si2 O5 1.6500(14) . ?
Si2 O6 1.6678(14) . ?
Si2 C26 1.9058(18) . ?
Si3 O7 1.5675(13) . ?
Si3 O8 1.6514(14) . ?
Si3 O9 1.6662(14) . ?
Si3 C40 1.9084(19) . ?
O2 C13 1.418(2) . ?
O3 C17 1.437(2) . ?
O5 C27 1.416(3) . ?
O6 C31 1.439(2) . ?
O8 C41 1.433(2) . ?
O9 C45 1.438(2) . ?
C1 C2 1.418(2) . ?
C1 C6 1.421(2) . ?
C1 C7 1.465(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(2) . ?
C3 C4 1.419(2) . ?
C3 C21 1.483(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(2) . ?
C5 C6 1.396(2) . ?
C5 C35 1.481(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(3) . ?
C7 C12 1.433(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(2) . ?
C13 C14 1.509(4) . ?
C13 C15 1.521(3) . ?
C13 C16 1.519(3) . ?
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 1.529(3) . ?
C17 C19 1.517(3) . ?
C17 C20 1.519(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.407(2) . ?
C21 C26 1.423(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(3) . ?
C27 C28 1.508(3) . ?
C27 C29 1.524(3) . ?
C27 C30 1.520(3) . ?
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 1.514(3) . ?
C31 C33 1.517(3) . ?
C31 C34 1.529(4) . ?
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 1.403(3) . ?
C35 C40 1.422(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.407(3) . ?
C41 C42 1.521(3) . ?
C41 C43 1.518(3) . ?
C41 C44 1.516(3) . ?
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 1.516(3) . ?
C45 C47 1.527(3) . ?
C45 C48 1.516(3) . ?
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 . ?
K4 O10 2.7529(17) . ?
K4 O11 2.8590(18) . ?
K4 O12 2.8759(16) . ?
K4 O13 2.7992(15) . ?
K4 O14 2.813(3) . ?
K4 O15 2.860(4) . ?
K4 O16 2.856(11) . ?
K4 O17 2.760(11) . ?
K4 N1 3.041(6) . ?
K4 N2 2.994(8) . ?
K4 N3 2.868(18) . ?
K4 N12 3.18(2) . ?
O10 C50 1.429(4) . ?
O10 C51 1.405(4) . ?
O11 C52 1.412(3) . ?
O11 C53 1.420(4) . ?
O12 C56 1.432(4) . ?
O12 C57 1.423(3) . ?
O13 C58 1.412(3) . ?
O13 C59 1.419(4) . ?
O14 C62 1.424(5) . ?
O14 C63 1.415(5) . ?
O15 C64 1.414(5) . ?
O15 C65 1.432(5) . ?
O16 C70 1.405(11) . ?
O16 C71 1.417(11) . ?
O17 C68 1.417(11) . ?
O17 C69 1.414(11) . ?
N1 C49 1.468(6) . ?
N1 C55 1.495(6) . ?
N1 C61 1.483(7) . ?
N2 C54 1.444(6) . ?
N2 C60 1.455(6) . ?
N2 C66 1.488(6) . ?
N3 C49 1.456(14) . ?
N3 C55 1.480(14) . ?
N3 C72 1.500(13) . ?
N12 C54 1.528(12) . ?
N12 C60 1.515(12) . ?
N12 C67 1.514(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C50 1.484(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.482(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.485(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54C 0.9900 . ?
C54 H54D 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 C56 1.506(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.483(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.508(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60C 0.9900 . ?
C60 H60D 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.492(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.494(5) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.494(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.507(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.486(12) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.481(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 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
K2 K1 K2 91.225(12) . 2_665 ?
K3 K1 K2 56.078(10) 2_665 2_665 ?
K3 K1 K2 70.488(11) 2_665 . ?
Si1 K1 K2 55.506(11) . 2_665 ?
Si1 K1 K2 136.471(14) . . ?
Si1 K1 K3 67.604(12) . 2_665 ?
Si1 K1 Si2 146.046(16) . . ?
Si2 K1 K2 64.881(11) . . ?
Si2 K1 K2 108.503(14) . 2_665 ?
Si2 K1 K3 132.423(14) . 2_665 ?
O1 K1 K2 37.76(3) . 2_665 ?
O1 K1 K2 111.06(3) . . ?
O1 K1 K3 45.12(3) . 2_665 ?
O1 K1 Si1 25.61(3) . . ?
O1 K1 Si2 145.70(3) . . ?
O1 K1 O3 53.72(3) . . ?
O1 K1 O4 133.64(4) . . ?
O1 K1 O7 88.66(4) . 2_665 ?
O1 K1 C2 73.65(4) . . ?
O1 K1 C3 96.95(4) . . ?
O1 K1 C21 118.01(4) . . ?
O3 K1 K2 82.59(3) . 2_665 ?
O3 K1 K2 159.37(2) . . ?
O3 K1 K3 89.90(2) . 2_665 ?
O3 K1 Si1 28.71(2) . . ?
O3 K1 Si2 135.73(3) . . ?
O3 K1 C2 62.19(4) . . ?
O3 K1 C3 83.80(4) . . ?
O3 K1 C21 86.09(4) . . ?
O4 K1 K2 96.90(3) . 2_665 ?
O4 K1 K2 44.47(3) . . ?
O4 K1 K3 110.08(3) . 2_665 ?
O4 K1 Si1 149.48(3) . . ?
O4 K1 Si2 22.34(3) . . ?
O4 K1 O3 155.69(4) . . ?
O4 K1 C2 95.86(4) . . ?
O4 K1 C3 72.59(4) . . ?
O4 K1 C21 70.17(4) . . ?
O7 K1 K2 44.96(3) 2_665 . ?
O7 K1 K2 96.55(3) 2_665 2_665 ?
O7 K1 K3 44.93(3) 2_665 2_665 ?
O7 K1 Si1 106.17(3) 2_665 . ?
O7 K1 Si2 105.35(3) 2_665 . ?
O7 K1 O3 116.02(4) 2_665 . ?
O7 K1 O4 88.24(4) 2_665 . ?
O7 K1 C2 159.06(4) 2_665 . ?
O7 K1 C3 158.14(4) 2_665 . ?
O7 K1 C21 152.89(4) 2_665 . ?
C2 K1 K2 131.45(3) . . ?
C2 K1 K2 62.60(3) . 2_665 ?
C2 K1 K3 115.03(3) . 2_665 ?
C2 K1 Si1 61.52(3) . . ?
C2 K1 Si2 84.60(3) . . ?
C2 K1 C3 25.25(4) . . ?
C2 K1 C21 44.78(4) . . ?
C3 K1 K2 76.02(3) . 2_665 ?
C3 K1 K2 113.87(3) . . ?
C3 K1 K3 132.09(3) . 2_665 ?
C3 K1 Si1 86.77(3) . . ?
C3 K1 Si2 59.40(3) . . ?
C3 K1 C21 26.01(4) . . ?
C21 K1 K2 114.48(3) . . ?
C21 K1 K2 102.01(3) . 2_665 ?
C21 K1 K3 158.08(3) . 2_665 ?
C21 K1 Si1 100.62(3) . . ?
C21 K1 Si2 49.95(3) . . ?
K1 K2 K1 88.774(12) . 2_665 ?
K3 K2 K1 69.194(11) . . ?
K3 K2 K1 55.372(10) . 2_665 ?
Si1 K2 K1 131.297(15) 2_665 . ?
Si1 K2 K1 51.122(10) 2_665 2_665 ?
Si1 K2 K3 65.323(12) 2_665 . ?
Si3 K2 K1 112.436(14) 2_665 2_665 ?
Si3 K2 K1 66.576(12) 2_665 . ?
Si3 K2 K3 134.326(15) 2_665 . ?
Si3 K2 Si1 146.829(15) 2_665 2_665 ?
O1 K2 K1 36.98(3) 2_665 2_665 ?
O1 K2 K1 108.61(3) 2_665 . ?
O1 K2 K3 44.64(3) 2_665 . ?
O1 K2 Si1 22.69(3) 2_665 2_665 ?
O1 K2 Si3 148.81(3) 2_665 2_665 ?
O1 K2 O9 158.60(4) 2_665 2_665 ?
O1 K2 C1 73.07(4) 2_665 2_665 ?
O1 K2 C6 96.94(4) 2_665 2_665 ?
O1 K2 C7 70.55(4) 2_665 2_665 ?
O4 K2 K1 44.89(3) . . ?
O4 K2 K1 95.19(3) . 2_665 ?
O4 K2 K3 44.41(3) . . ?
O4 K2 Si1 105.24(3) . 2_665 ?
O4 K2 Si3 104.87(3) . 2_665 ?
O4 K2 O1 87.90(4) . 2_665 ?
O4 K2 O7 88.31(4) . 2_665 ?
O4 K2 O9 113.50(4) . 2_665 ?
O4 K2 C1 158.48(4) . 2_665 ?
O4 K2 C6 159.44(4) . 2_665 ?
O4 K2 C7 152.72(4) . 2_665 ?
O7 K2 K1 44.61(3) 2_665 . ?
O7 K2 K1 94.77(3) 2_665 2_665 ?
O7 K2 K3 108.81(3) 2_665 . ?
O7 K2 Si1 143.56(3) 2_665 2_665 ?
O7 K2 Si3 25.99(3) 2_665 2_665 ?
O7 K2 O1 130.79(4) 2_665 2_665 ?
O7 K2 O9 54.24(4) 2_665 2_665 ?
O7 K2 C1 96.49(4) 2_665 2_665 ?
O7 K2 C6 73.38(4) 2_665 2_665 ?
O7 K2 C7 118.31(4) 2_665 2_665 ?
O9 K2 K1 134.70(3) 2_665 2_665 ?
O9 K2 K1 88.24(3) 2_665 . ?
O9 K2 K3 156.13(3) 2_665 . ?
O9 K2 Si1 138.52(3) 2_665 2_665 ?
O9 K2 Si3 28.83(3) 2_665 2_665 ?
O9 K2 C1 85.90(4) 2_665 2_665 ?
O9 K2 C6 63.20(4) 2_665 2_665 ?
O9 K2 C7 88.83(4) 2_665 2_665 ?
C1 K2 K1 63.57(3) 2_665 2_665 ?
C1 K2 K1 131.87(3) 2_665 . ?
C1 K2 K3 114.68(3) 2_665 . ?
C1 K2 Si1 59.55(3) 2_665 2_665 ?
C1 K2 Si3 87.60(3) 2_665 2_665 ?
C1 K2 C6 25.79(4) 2_665 2_665 ?
C1 K2 C7 25.93(4) 2_665 2_665 ?
C6 K2 K1 115.09(3) 2_665 . ?
C6 K2 K1 77.54(3) 2_665 2_665 ?
C6 K2 K3 132.89(3) 2_665 . ?
C6 K2 Si1 85.31(3) 2_665 2_665 ?
C6 K2 Si3 61.82(3) 2_665 2_665 ?
C6 K2 C7 45.04(4) 2_665 2_665 ?
C7 K2 K1 157.81(3) 2_665 . ?
C7 K2 K1 77.79(3) 2_665 2_665 ?
C7 K2 K3 114.99(3) 2_665 . ?
C7 K2 Si1 49.99(3) 2_665 2_665 ?
C7 K2 Si3 102.14(3) 2_665 2_665 ?
K1 K3 K1 88.440(12) 2_665 . ?
K1 K3 K2 68.550(11) 2_665 . ?
K2 K3 K1 55.494(10) . . ?
Si2 K3 K1 55.229(11) . . ?
Si2 K3 K1 133.963(16) . 2_665 ?
Si2 K3 K2 67.515(13) . . ?
Si2 K3 Si3 145.456(16) . . ?
Si2 K3 C35 101.97(3) . . ?
Si3 K3 K1 64.903(12) . 2_665 ?
Si3 K3 K1 106.679(13) . . ?
Si3 K3 K2 130.453(14) . . ?
O1 K3 K1 96.49(3) 2_665 . ?
O1 K3 K1 44.85(3) 2_665 2_665 ?
O1 K3 K2 45.40(3) 2_665 . ?
O1 K3 Si2 106.50(3) 2_665 . ?
O1 K3 Si3 104.59(3) 2_665 . ?
O1 K3 O6 116.12(4) 2_665 . ?
O1 K3 C4 160.54(4) 2_665 . ?
O1 K3 C5 156.89(4) 2_665 . ?
O1 K3 C35 151.46(4) 2_665 . ?
O4 K3 K1 36.34(3) . . ?
O4 K3 K1 107.62(3) . 2_665 ?
O4 K3 K2 44.59(3) . . ?
O4 K3 Si2 26.52(3) . . ?
O4 K3 Si3 142.68(3) . . ?
O4 K3 O1 88.81(4) . 2_665 ?
O4 K3 O6 55.25(4) . . ?
O4 K3 O7 129.32(4) . . ?
O4 K3 C4 75.13(4) . . ?
O4 K3 C5 97.34(4) . . ?
O4 K3 C35 118.51(4) . . ?
O6 K3 K1 83.04(3) . . ?
O6 K3 K1 158.13(3) . 2_665 ?
O6 K3 K2 90.14(3) . . ?
O6 K3 Si2 29.30(3) . . ?
O6 K3 Si3 136.90(3) . . ?
O6 K3 C4 63.42(4) . . ?
O6 K3 C5 85.23(4) . . ?
O6 K3 C35 88.27(4) . . ?
O7 K3 K1 93.92(3) . . ?
O7 K3 K1 45.22(3) . 2_665 ?
O7 K3 K2 108.45(3) . . ?
O7 K3 Si2 146.26(3) . . ?
O7 K3 Si3 22.01(3) . . ?
O7 K3 O1 88.68(4) . 2_665 ?
O7 K3 O6 155.19(4) . . ?
O7 K3 C4 93.05(4) . . ?
O7 K3 C5 70.18(4) . . ?
O7 K3 C35 68.11(4) . . ?
C4 K3 K1 64.06(3) . . ?
C4 K3 K1 129.72(3) . 2_665 ?
C4 K3 K2 116.28(3) . . ?
C4 K3 Si2 62.89(3) . . ?
C4 K3 Si3 82.93(3) . . ?
C4 K3 C5 24.85(4) . . ?
C4 K3 C35 43.45(4) . . ?
C5 K3 K1 76.45(3) . . ?
C5 K3 K1 112.34(3) . 2_665 ?
C5 K3 K2 131.92(3) . . ?
C5 K3 Si2 87.73(3) . . ?
C5 K3 Si3 58.11(3) . . ?
C5 K3 C35 24.81(4) . . ?
C35 K3 K1 101.27(3) . . ?
C35 K3 K1 113.20(3) . 2_665 ?
C35 K3 K2 156.70(3) . . ?
C35 K3 Si3 48.87(3) . . ?
K1 Si1 K2 73.371(13) . 2_665 ?
O1 Si1 K1 47.12(5) . . ?
O1 Si1 K2 41.73(5) . 2_665 ?
O1 Si1 O2 116.97(7) . . ?
O1 Si1 O3 108.66(7) . . ?
O1 Si1 C12 113.59(7) . . ?
O2 Si1 K1 137.65(6) . . ?
O2 Si1 K2 123.93(5) . 2_665 ?
O2 Si1 O3 102.83(7) . . ?
O2 Si1 C12 102.93(8) . . ?
O3 Si1 K1 63.16(4) . . ?
O3 Si1 K2 131.66(4) . 2_665 ?
O3 Si1 C12 111.32(7) . . ?
C12 Si1 K1 119.41(5) . . ?
C12 Si1 K2 72.22(5) . 2_665 ?
K3 Si2 K1 75.278(13) . . ?
O4 Si2 K1 40.82(5) . . ?
O4 Si2 K3 49.45(5) . . ?
O4 Si2 O5 117.82(7) . . ?
O4 Si2 O6 108.41(7) . . ?
O4 Si2 C26 112.37(7) . . ?
O5 Si2 K1 123.73(6) . . ?
O5 Si2 K3 138.04(5) . . ?
O5 Si2 O6 103.14(7) . . ?
O5 Si2 C26 102.45(8) . . ?
O6 Si2 K1 131.46(5) . . ?
O6 Si2 K3 60.47(4) . . ?
O6 Si2 C26 112.32(7) . . ?
C26 Si2 K1 71.93(5) . . ?
C26 Si2 K3 119.45(6) . . ?
K2 Si3 K3 75.789(14) 2_665 . ?
O7 Si3 K2 49.01(5) . 2_665 ?
O7 Si3 K3 39.68(5) . . ?
O7 Si3 O8 117.09(7) . . ?
O7 Si3 O9 108.43(7) . . ?
O7 Si3 C40 113.80(8) . . ?
O8 Si3 K2 138.75(6) . 2_665 ?
O8 Si3 K3 119.87(5) . . ?
O8 Si3 O9 104.39(7) . . ?
O8 Si3 C40 101.76(8) . . ?
O9 Si3 K2 60.97(5) . 2_665 ?
O9 Si3 K3 133.48(5) . . ?
O9 Si3 C40 110.89(7) . . ?
C40 Si3 K2 119.45(6) . 2_665 ?
C40 Si3 K3 75.06(6) . . ?
K1 O1 K2 105.26(4) . 2_665 ?
K1 O1 K3 90.03(4) . 2_665 ?
K3 O1 K2 89.96(4) 2_665 2_665 ?
Si1 O1 K1 107.26(6) . . ?
Si1 O1 K2 115.59(6) . 2_665 ?
Si1 O1 K3 142.69(7) . 2_665 ?
C13 O2 Si1 136.09(13) . . ?
Si1 O3 K1 88.13(5) . . ?
C17 O3 K1 139.32(10) . . ?
C17 O3 Si1 132.35(11) . . ?
K2 O4 K1 90.64(4) . . ?
K3 O4 K1 107.77(4) . . ?
K3 O4 K2 91.00(4) . . ?
Si2 O4 K1 116.83(6) . . ?
Si2 O4 K2 141.63(7) . . ?
Si2 O4 K3 104.03(6) . . ?
C27 O5 Si2 135.55(12) . . ?
Si2 O6 K3 90.24(5) . . ?
C31 O6 K3 136.44(13) . . ?
C31 O6 Si2 133.27(14) . . ?
K1 O7 K2 90.43(4) 2_665 2_665 ?
K3 O7 K1 89.85(4) . 2_665 ?
K3 O7 K2 109.56(5) . 2_665 ?
Si3 O7 K1 139.36(7) . 2_665 ?
Si3 O7 K2 105.00(6) . 2_665 ?
Si3 O7 K3 118.31(6) . . ?
C41 O8 Si3 132.74(13) . . ?
Si3 O9 K2 90.21(5) . 2_665 ?
C45 O9 K2 135.92(12) . 2_665 ?
C45 O9 Si3 133.61(13) . . ?
C2 C1 K2 115.15(10) . 2_665 ?
C2 C1 C6 116.71(15) . . ?
C2 C1 C7 122.58(15) . . ?
C6 C1 K2 78.54(9) . 2_665 ?
C6 C1 C7 120.25(15) . . ?
C7 C1 K2 83.17(9) . 2_665 ?
K1 C2 H2 71.8 . . ?
C1 C2 K1 118.44(10) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 K1 79.84(10) . . ?
C3 C2 C1 122.57(16) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 K1 74.91(9) . . ?
C2 C3 C4 118.89(16) . . ?
C2 C3 C21 119.21(15) . . ?
C4 C3 K1 120.36(11) . . ?
C4 C3 C21 121.41(14) . . ?
C21 C3 K1 81.65(9) . . ?
K3 C4 H4 76.5 . . ?
C3 C4 K3 113.19(11) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 K3 80.70(10) . . ?
C5 C4 C3 120.32(15) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 K3 74.45(9) . . ?
C4 C5 C35 120.47(15) . . ?
C6 C5 K3 118.13(11) . . ?
C6 C5 C4 119.09(16) . . ?
C6 C5 C35 119.93(16) . . ?
C35 C5 K3 84.90(10) . . ?
K2 C6 H6 78.2 2_665 . ?
C1 C6 K2 75.67(9) . 2_665 ?
C1 C6 H6 118.8 . . ?
C5 C6 K2 116.35(11) . 2_665 ?
C5 C6 C1 122.38(16) . . ?
C5 C6 H6 118.8 . . ?
C1 C7 K2 70.90(9) . 2_665 ?
C8 C7 K2 114.15(12) . 2_665 ?
C8 C7 C1 116.64(16) . . ?
C8 C7 C12 117.78(16) . . ?
C12 C7 K2 88.57(10) . 2_665 ?
C12 C7 C1 125.55(16) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 122.96(19) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.73(18) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 124.01(19) . . ?
C12 C11 H11 118.0 . . ?
C7 C12 Si1 125.98(13) . . ?
C11 C12 Si1 116.61(14) . . ?
C11 C12 C7 116.95(17) . . ?
O2 C13 C14 110.71(19) . . ?
O2 C13 C15 105.74(17) . . ?
O2 C13 C16 108.47(18) . . ?
C14 C13 C15 111.0(2) . . ?
C14 C13 C16 111.5(2) . . ?
C16 C13 C15 109.2(2) . . ?
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 110.28(15) . . ?
O3 C17 C19 111.50(15) . . ?
O3 C17 C20 105.83(15) . . ?
C19 C17 C18 110.10(18) . . ?
C19 C17 C20 109.23(17) . . ?
C20 C17 C18 109.81(17) . . ?
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 . . ?
C3 C21 K1 72.34(8) . . ?
C22 C21 K1 113.43(11) . . ?
C22 C21 C3 116.32(15) . . ?
C22 C21 C26 118.36(16) . . ?
C26 C21 K1 87.74(9) . . ?
C26 C21 C3 125.30(15) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 C21 123.03(17) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 118.92(18) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.20(18) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 118.1 . . ?
C24 C25 C26 123.71(18) . . ?
C26 C25 H25 118.1 . . ?
C21 C26 Si2 126.69(13) . . ?
C25 C26 Si2 116.00(13) . . ?
C25 C26 C21 116.77(16) . . ?
O5 C27 C28 111.22(17) . . ?
O5 C27 C29 105.61(19) . . ?
O5 C27 C30 107.9(2) . . ?
C28 C27 C29 110.0(2) . . ?
C28 C27 C30 111.9(2) . . ?
C30 C27 C29 110.0(2) . . ?
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 109.55(16) . . ?
O6 C31 C33 111.31(17) . . ?
O6 C31 C34 104.92(17) . . ?
C32 C31 C33 111.2(2) . . ?
C32 C31 C34 110.2(2) . . ?
C33 C31 C34 109.40(19) . . ?
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 . . ?
C5 C35 K3 70.29(9) . . ?
C36 C35 K3 118.12(13) . . ?
C36 C35 C5 116.30(17) . . ?
C36 C35 C40 119.02(17) . . ?
C40 C35 K3 85.46(10) . . ?
C40 C35 C5 124.65(16) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.1(2) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.3(2) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 118.5 . . ?
C38 C39 C40 123.1(2) . . ?
C40 C39 H39 118.5 . . ?
C35 C40 Si3 126.41(14) . . ?
C39 C40 Si3 116.67(15) . . ?
C39 C40 C35 116.79(17) . . ?
O8 C41 C42 110.08(16) . . ?
O8 C41 C43 106.20(16) . . ?
O8 C41 C44 108.54(16) . . ?
C43 C41 C42 110.22(18) . . ?
C44 C41 C42 111.99(17) . . ?
C44 C41 C43 109.63(17) . . ?
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 110.17(17) . . ?
O9 C45 C47 110.73(16) . . ?
O9 C45 C48 105.48(18) . . ?
C46 C45 C47 109.9(2) . . ?
C48 C45 C46 110.55(19) . . ?
C48 C45 C47 109.97(19) . . ?
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 K4 O11 60.54(6) . . ?
O10 K4 O12 93.77(5) . . ?
O10 K4 O13 131.86(5) . . ?
O10 K4 O14 103.15(9) . . ?
O10 K4 O15 123.76(8) . . ?
O10 K4 O16 93.6(2) . . ?
O10 K4 O17 121.5(2) . . ?
O10 K4 N1 61.98(11) . . ?
O10 K4 N2 118.50(11) . . ?
O10 K4 N3 59.8(3) . . ?
O10 K4 N12 119.6(2) . . ?
O11 K4 O12 115.82(6) . . ?
O11 K4 O15 96.99(9) . . ?
O11 K4 N1 121.98(12) . . ?
O11 K4 N2 58.48(10) . . ?
O11 K4 N3 119.4(3) . . ?
O11 K4 N12 60.4(2) . . ?
O12 K4 N1 60.90(10) . . ?
O12 K4 N2 118.78(11) . . ?
O12 K4 N12 122.4(2) . . ?
O13 K4 O11 93.02(5) . . ?
O13 K4 O12 60.44(5) . . ?
O13 K4 O14 120.28(9) . . ?
O13 K4 O15 97.02(8) . . ?
O13 K4 O16 125.4(2) . . ?
O13 K4 N1 120.25(10) . . ?
O13 K4 N2 59.35(11) . . ?
O13 K4 N3 119.5(2) . . ?
O13 K4 N12 62.4(2) . . ?
O14 K4 O11 139.90(9) . . ?
O14 K4 O12 100.76(9) . . ?
O14 K4 O15 59.95(9) . . ?
O14 K4 N1 62.03(14) . . ?
O14 K4 N2 117.81(12) . . ?
O15 K4 O12 139.70(8) . . ?
O15 K4 N1 121.12(14) . . ?
O15 K4 N2 58.81(12) . . ?
O16 K4 O11 140.4(2) . . ?
O16 K4 O12 93.7(2) . . ?
O16 K4 N3 52.9(4) . . ?
O16 K4 N12 125.7(3) . . ?
O17 K4 O11 105.5(2) . . ?
O17 K4 O12 135.6(2) . . ?
O17 K4 O13 103.3(2) . . ?
O17 K4 O16 60.8(3) . . ?
O17 K4 N3 113.2(4) . . ?
O17 K4 N12 65.2(3) . . ?
N2 K4 N1 179.49(14) . . ?
N3 K4 O12 59.6(2) . . ?
N3 K4 N12 178.0(3) . . ?
C50 O10 K4 117.99(17) . . ?
C51 O10 K4 116.80(15) . . ?
C51 O10 C50 113.3(2) . . ?
C52 O11 K4 110.64(16) . . ?
C52 O11 C53 110.8(2) . . ?
C53 O11 K4 116.11(17) . . ?
C56 O12 K4 112.29(15) . . ?
C57 O12 K4 111.03(13) . . ?
C57 O12 C56 111.8(2) . . ?
C58 O13 K4 113.74(12) . . ?
C58 O13 C59 111.1(2) . . ?
C59 O13 K4 119.57(16) . . ?
C62 O14 K4 115.9(3) . . ?
C63 O14 K4 115.5(2) . . ?
C63 O14 C62 110.3(3) . . ?
C64 O15 K4 112.7(3) . . ?
C64 O15 C65 110.3(3) . . ?
C65 O15 K4 118.8(2) . . ?
C70 O16 K4 114.0(7) . . ?
C70 O16 C71 109.6(9) . . ?
C71 O16 K4 119.0(8) . . ?
C68 O17 K4 116.5(7) . . ?
C69 O17 K4 114.7(7) . . ?
C69 O17 C68 111.5(10) . . ?
C49 N1 K4 104.8(3) . . ?
C49 N1 C55 108.7(5) . . ?
C49 N1 C61 113.8(5) . . ?
C55 N1 K4 107.3(3) . . ?
C61 N1 K4 105.0(4) . . ?
C61 N1 C55 116.3(5) . . ?
C54 N2 K4 113.9(4) . . ?
C54 N2 C60 112.0(5) . . ?
C54 N2 C66 102.2(5) . . ?
C60 N2 K4 110.0(4) . . ?
C60 N2 C66 106.0(5) . . ?
C66 N2 K4 112.3(4) . . ?
C49 N3 K4 113.6(8) . . ?
C49 N3 C55 110.2(11) . . ?
C49 N3 C72 97.5(12) . . ?
C55 N3 K4 116.3(8) . . ?
C55 N3 C72 92.1(11) . . ?
C72 N3 K4 124.0(11) . . ?
C54 N12 K4 102.6(10) . . ?
C60 N12 K4 100.0(10) . . ?
C60 N12 C54 104.3(8) . . ?
C67 N12 K4 95.8(11) . . ?
C67 N12 C54 132.6(13) . . ?
C67 N12 C60 115.1(10) . . ?
N1 C49 H49A 108.1 . . ?
N1 C49 H49B 108.1 . . ?
N1 C49 C50 116.6(3) . . ?
N3 C49 H49C 110.2 . . ?
N3 C49 H49D 110.2 . . ?
N3 C49 C50 107.4(7) . . ?
H49A C49 H49B 107.3 . . ?
H49C C49 H49D 108.5 . . ?
C50 C49 H49A 108.1 . . ?
C50 C49 H49B 108.1 . . ?
C50 C49 H49C 110.2 . . ?
C50 C49 H49D 110.2 . . ?
O10 C50 C49 110.4(3) . . ?
O10 C50 H50A 109.6 . . ?
O10 C50 H50B 109.6 . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
O10 C51 H51A 109.8 . . ?
O10 C51 H51B 109.8 . . ?
O10 C51 C52 109.3(2) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
O11 C52 C51 110.2(2) . . ?
O11 C52 H52A 109.6 . . ?
O11 C52 H52B 109.6 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
O11 C53 H53A 109.7 . . ?
O11 C53 H53B 109.7 . . ?
O11 C53 C54 109.8(2) . . ?
H53A C53 H53B 108.2 . . ?
C54 C53 H53A 109.7 . . ?
C54 C53 H53B 109.7 . . ?
N2 C54 C53 112.0(4) . . ?
N2 C54 H54A 109.2 . . ?
N2 C54 H54B 109.2 . . ?
N12 C54 H54C 109.0 . . ?
N12 C54 H54D 109.0 . . ?
C53 C54 N12 112.7(7) . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C53 C54 H54C 109.0 . . ?
C53 C54 H54D 109.0 . . ?
H54A C54 H54B 107.9 . . ?
H54C C54 H54D 107.8 . . ?
N1 C55 H55A 109.1 . . ?
N1 C55 H55B 109.1 . . ?
N1 C55 C56 112.3(3) . . ?
N3 C55 H55C 109.6 . . ?
N3 C55 H55D 109.6 . . ?
N3 C55 C56 110.2(7) . . ?
H55A C55 H55B 107.9 . . ?
H55C C55 H55D 108.1 . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C56 C55 H55C 109.6 . . ?
C56 C55 H55D 109.6 . . ?
O12 C56 C55 107.9(3) . . ?
O12 C56 H56A 110.1 . . ?
O12 C56 H56B 110.1 . . ?
C55 C56 H56A 110.1 . . ?
C55 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
O12 C57 H57A 109.8 . . ?
O12 C57 H57B 109.8 . . ?
O12 C57 C58 109.2(2) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
O13 C58 C57 108.50(19) . . ?
O13 C58 H58A 110.0 . . ?
O13 C58 H58B 110.0 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O13 C59 H59A 109.8 . . ?
O13 C59 H59B 109.8 . . ?
O13 C59 C60 109.3(3) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
N2 C60 C59 110.2(4) . . ?
N2 C60 H60A 109.6 . . ?
N2 C60 H60B 109.6 . . ?
N12 C60 H60C 106.8 . . ?
N12 C60 H60D 106.8 . . ?
C59 C60 N12 122.0(8) . . ?
C59 C60 H60A 109.6 . . ?
C59 C60 H60B 109.6 . . ?
C59 C60 H60C 106.8 . . ?
C59 C60 H60D 106.8 . . ?
H60A C60 H60B 108.1 . . ?
H60C C60 H60D 106.7 . . ?
N1 C61 H61A 107.6 . . ?
N1 C61 H61B 107.6 . . ?
N1 C61 C62 118.7(5) . . ?
H61A C61 H61B 107.1 . . ?
C62 C61 H61A 107.6 . . ?
C62 C61 H61B 107.6 . . ?
O14 C62 C61 108.7(4) . . ?
O14 C62 H62A 109.9 . . ?
O14 C62 H62B 109.9 . . ?
C61 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O14 C63 H63A 109.8 . . ?
O14 C63 H63B 109.8 . . ?
O14 C63 C64 109.2(3) . . ?
H63A C63 H63B 108.3 . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
O15 C64 C63 109.3(3) . . ?
O15 C64 H64A 109.8 . . ?
O15 C64 H64B 109.8 . . ?
C63 C64 H64A 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.3 . . ?
O15 C65 H65A 109.8 . . ?
O15 C65 H65B 109.8 . . ?
O15 C65 C66 109.2(3) . . ?
H65A C65 H65B 108.3 . . ?
C66 C65 H65A 109.8 . . ?
C66 C65 H65B 109.8 . . ?
N2 C66 C65 110.8(4) . . ?
N2 C66 H66A 109.5 . . ?
N2 C66 H66B 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.1 . . ?
N12 C67 H67A 105.3 . . ?
N12 C67 H67B 105.3 . . ?
H67A C67 H67B 106.0 . . ?
C68 C67 N12 128.0(13) . . ?
C68 C67 H67A 105.3 . . ?
C68 C67 H67B 105.3 . . ?
O17 C68 C67 110.2(10) . . ?
O17 C68 H68A 109.6 . . ?
O17 C68 H68B 109.6 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
H68A C68 H68B 108.1 . . ?
O17 C69 H69A 109.3 . . ?
O17 C69 H69B 109.3 . . ?
O17 C69 C70 111.4(9) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
O16 C70 C69 110.7(9) . . ?
O16 C70 H70A 109.5 . . ?
O16 C70 H70B 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
O16 C71 H71A 111.0 . . ?
O16 C71 H71B 111.0 . . ?
O16 C71 C72 103.7(10) . . ?
H71A C71 H71B 109.0 . . ?
C72 C71 H71A 111.0 . . ?
C72 C71 H71B 111.0 . . ?
N3 C72 H72A 112.3 . . ?
N3 C72 H72B 112.3 . . ?
C71 C72 N3 97.5(12) . . ?
C71 C72 H72A 112.3 . . ?
C71 C72 H72B 112.3 . . ?
H72A C72 H72B 109.9 . . ?

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 Si1 O1 K2 117.03(8) . . . 2_665 ?
K1 Si1 O1 K3 -114.13(13) . . . 2_665 ?
K1 Si1 O2 C13 70.0(2) . . . . ?
K1 Si1 O3 C17 -175.45(16) . . . . ?
K1 Si1 C12 C7 -7.86(17) . . . . ?
K1 Si1 C12 C11 -179.87(12) . . . . ?
K1 Si2 O4 K2 131.23(15) . . . . ?
K1 Si2 O4 K3 -118.61(8) . . . . ?
K1 Si2 O5 C27 -32.9(2) . . . . ?
K1 Si2 O6 K3 27.09(6) . . . . ?
K1 Si2 O6 C31 -150.66(14) . . . . ?
K1 O3 C17 C18 -109.03(18) . . . . ?
K1 O3 C17 C19 128.33(16) . . . . ?
K1 O3 C17 C20 9.7(2) . . . . ?
K1 C2 C3 C4 -116.69(14) . . . . ?
K1 C2 C3 C21 71.15(13) . . . . ?
K1 C3 C4 K3 5.04(15) . . . . ?
K1 C3 C4 C5 -87.64(17) . . . . ?
K1 C3 C21 C22 107.94(13) . . . . ?
K1 C3 C21 C26 -73.98(15) . . . . ?
K1 C21 C22 C23 -100.09(18) . . . . ?
K1 C21 C26 Si2 -55.05(14) . . . . ?
K1 C21 C26 C25 116.15(15) . . . . ?
K2 Si1 O1 K1 -117.03(8) 2_665 . . . ?
K2 Si1 O1 K3 128.84(14) 2_665 . . 2_665 ?
K2 Si1 O2 C13 -33.0(2) 2_665 . . . ?
K2 Si1 O3 K1 28.41(6) 2_665 . . . ?
K2 Si1 O3 C17 -147.03(13) 2_665 . . . ?
K2 Si1 C12 C7 50.42(14) 2_665 . . . ?
K2 Si1 C12 C11 -121.59(14) 2_665 . . . ?
K2 Si3 O7 K1 -108.91(12) 2_665 . . 2_665 ?
K2 Si3 O7 K3 122.54(8) 2_665 . . . ?
K2 Si3 O8 C41 65.9(2) 2_665 . . . ?
K2 Si3 O9 C45 -174.62(17) 2_665 . . . ?
K2 O9 C45 C46 -111.93(19) 2_665 . . . ?
K2 O9 C45 C47 126.32(17) 2_665 . . . ?
K2 O9 C45 C48 7.4(2) 2_665 . . . ?
K2 C1 C2 K1 5.58(14) 2_665 . . . ?
K2 C1 C2 C3 -90.62(16) 2_665 . . . ?
K2 C1 C6 C5 112.36(16) 2_665 . . . ?
K2 C1 C7 C8 108.10(15) 2_665 . . . ?
K2 C1 C7 C12 -73.75(16) 2_665 . . . ?
K2 C7 C8 C9 -102.4(2) 2_665 . . . ?
K2 C7 C12 Si1 -54.31(13) 2_665 . . . ?
K2 C7 C12 C11 117.67(15) 2_665 . . . ?
K3 Si2 O4 K1 118.61(8) . . . . ?
K3 Si2 O4 K2 -110.15(12) . . . . ?
K3 Si2 O5 C27 73.7(2) . . . . ?
K3 Si2 O6 C31 -177.75(17) . . . . ?
K3 Si3 O7 K1 128.54(14) . . . 2_665 ?
K3 Si3 O7 K2 -122.54(8) . . . 2_665 ?
K3 Si3 O8 C41 -37.1(2) . . . . ?
K3 Si3 O9 K2 24.01(7) . . . 2_665 ?
K3 Si3 O9 C45 -150.61(13) . . . . ?
K3 O6 C31 C32 -118.4(2) . . . . ?
K3 O6 C31 C33 118.13(19) . . . . ?
K3 O6 C31 C34 -0.1(2) . . . . ?
K3 C4 C5 C6 -113.90(14) . . . . ?
K3 C4 C5 C35 74.28(14) . . . . ?
K3 C5 C6 K2 4.09(15) . . . 2_665 ?
K3 C5 C6 C1 -85.17(17) . . . . ?
K3 C5 C35 C36 112.42(16) . . . . ?
K3 C5 C35 C40 -69.52(17) . . . . ?
K3 C35 C36 C37 -103.4(2) . . . . ?
K3 C35 C40 Si3 -54.48(14) . . . . ?
K3 C35 C40 C39 121.27(16) . . . . ?
Si1 O2 C13 C14 44.7(3) . . . . ?
Si1 O2 C13 C15 165.09(19) . . . . ?
Si1 O2 C13 C16 -77.8(3) . . . . ?
Si1 O3 C17 C18 64.0(2) . . . . ?
Si1 O3 C17 C19 -58.7(2) . . . . ?
Si1 O3 C17 C20 -177.32(13) . . . . ?
Si2 O5 C27 C28 44.0(3) . . . . ?
Si2 O5 C27 C29 163.29(19) . . . . ?
Si2 O5 C27 C30 -79.1(2) . . . . ?
Si2 O6 C31 C32 58.3(3) . . . . ?
Si2 O6 C31 C33 -65.1(2) . . . . ?
Si2 O6 C31 C34 176.64(14) . . . . ?
Si3 O8 C41 C42 48.4(2) . . . . ?
Si3 O8 C41 C43 167.65(16) . . . . ?
Si3 O8 C41 C44 -74.5(2) . . . . ?
Si3 O9 C45 C46 60.3(2) . . . . ?
Si3 O9 C45 C47 -61.4(2) . . . . ?
Si3 O9 C45 C48 179.65(14) . . . . ?
O1 Si1 O2 C13 15.1(2) . . . . ?
O1 Si1 O3 K1 -12.65(6) . . . . ?
O1 Si1 O3 C17 171.90(14) . . . . ?
O1 Si1 C12 C7 44.82(17) . . . . ?
O1 Si1 C12 C11 -127.18(14) . . . . ?
O2 Si1 O1 K1 131.23(7) . . . . ?
O2 Si1 O1 K2 -111.74(8) . . . 2_665 ?
O2 Si1 O1 K3 17.10(15) . . . 2_665 ?
O2 Si1 O3 K1 -137.25(6) . . . . ?
O2 Si1 O3 C17 47.30(16) . . . . ?
O2 Si1 C12 C7 172.27(14) . . . . ?
O2 Si1 C12 C11 0.27(16) . . . . ?
O3 Si1 O1 K1 15.46(8) . . . . ?
O3 Si1 O1 K2 132.50(6) . . . 2_665 ?
O3 Si1 O1 K3 -98.67(11) . . . 2_665 ?
O3 Si1 O2 C13 134.1(2) . . . . ?
O3 Si1 C12 C7 -78.21(16) . . . . ?
O3 Si1 C12 C11 109.79(14) . . . . ?
O4 Si2 O5 C27 14.5(2) . . . . ?
O4 Si2 O6 K3 -12.54(6) . . . . ?
O4 Si2 O6 C31 169.71(15) . . . . ?
O5 Si2 O4 K1 -110.46(8) . . . . ?
O5 Si2 O4 K2 20.77(15) . . . . ?
O5 Si2 O4 K3 130.92(7) . . . . ?
O5 Si2 O6 K3 -138.19(5) . . . . ?
O5 Si2 O6 C31 44.06(17) . . . . ?
O6 Si2 O4 K1 133.01(7) . . . . ?
O6 Si2 O4 K2 -95.75(12) . . . . ?
O6 Si2 O4 K3 14.40(7) . . . . ?
O6 Si2 O5 C27 133.87(19) . . . . ?
O7 Si3 O8 C41 8.2(2) . . . . ?
O7 Si3 O9 K2 -12.66(6) . . . 2_665 ?
O7 Si3 O9 C45 172.71(15) . . . . ?
O8 Si3 O7 K1 23.49(14) . . . 2_665 ?
O8 Si3 O7 K2 132.40(7) . . . 2_665 ?
O8 Si3 O7 K3 -105.05(9) . . . . ?
O8 Si3 O9 K2 -138.19(6) . . . 2_665 ?
O8 Si3 O9 C45 47.19(17) . . . . ?
O9 Si3 O7 K1 -94.20(11) . . . 2_665 ?
O9 Si3 O7 K2 14.71(7) . . . 2_665 ?
O9 Si3 O7 K3 137.26(7) . . . . ?
O9 Si3 O8 C41 128.05(17) . . . . ?
C1 C2 C3 K1 117.37(16) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C1 C2 C3 C21 -171.48(15) . . . . ?
C1 C7 C8 C9 177.79(19) . . . . ?
C1 C7 C12 Si1 10.8(2) . . . . ?
C1 C7 C12 C11 -177.18(16) . . . . ?
C2 C1 C6 K2 -112.55(14) . . . 2_665 ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C2 C1 C7 K2 115.55(15) . . . 2_665 ?
C2 C1 C7 C8 -136.34(18) . . . . ?
C2 C1 C7 C12 41.8(2) . . . . ?
C2 C3 C4 K3 93.82(15) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C2 C3 C21 K1 -67.45(13) . . . . ?
C2 C3 C21 C22 40.5(2) . . . . ?
C2 C3 C21 C26 -141.42(17) . . . . ?
C3 C4 C5 K3 111.49(15) . . . . ?
C3 C4 C5 C6 -2.4(2) . . . . ?
C3 C4 C5 C35 -174.22(15) . . . . ?
C3 C21 C22 C23 178.79(17) . . . . ?
C3 C21 C26 Si2 11.4(2) . . . . ?
C3 C21 C26 C25 -177.42(16) . . . . ?
C4 C3 C21 K1 120.59(15) . . . . ?
C4 C3 C21 C22 -131.47(17) . . . . ?
C4 C3 C21 C26 46.6(2) . . . . ?
C4 C5 C6 K2 91.19(16) . . . 2_665 ?
C4 C5 C6 C1 1.9(2) . . . . ?
C4 C5 C35 K3 -68.60(14) . . . . ?
C4 C5 C35 C36 43.8(2) . . . . ?
C4 C5 C35 C40 -138.12(18) . . . . ?
C5 C35 C36 C37 176.0(2) . . . . ?
C5 C35 C40 Si3 7.7(3) . . . . ?
C5 C35 C40 C39 -176.51(17) . . . . ?
C6 C1 C2 K1 95.04(15) . . . . ?
C6 C1 C2 C3 -1.2(2) . . . . ?
C6 C1 C7 K2 -72.45(14) . . . 2_665 ?
C6 C1 C7 C8 35.6(2) . . . . ?
C6 C1 C7 C12 -146.20(17) . . . . ?
C6 C5 C35 K3 119.65(15) . . . . ?
C6 C5 C35 C36 -127.93(19) . . . . ?
C6 C5 C35 C40 50.1(2) . . . . ?
C7 C1 C2 K1 -92.70(16) . . . . ?
C7 C1 C2 C3 171.10(15) . . . . ?
C7 C1 C6 K2 75.01(14) . . . 2_665 ?
C7 C1 C6 C5 -172.63(15) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C7 C12 Si1 -171.02(14) . . . . ?
C8 C7 C12 C11 1.0(2) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 -0.3(3) . . . . ?
C10 C11 C12 Si1 172.15(17) . . . . ?
C10 C11 C12 C7 -0.6(3) . . . . ?
C12 Si1 O1 K1 -109.01(7) . . . . ?
C12 Si1 O1 K2 8.02(9) . . . 2_665 ?
C12 Si1 O1 K3 136.86(11) . . . 2_665 ?
C12 Si1 O2 C13 -110.1(2) . . . . ?
C12 Si1 O3 K1 113.16(6) . . . . ?
C12 Si1 O3 C17 -62.29(16) . . . . ?
C12 C7 C8 C9 -0.5(3) . . . . ?
C21 C3 C4 K3 -94.20(15) . . . . ?
C21 C3 C4 C5 173.12(15) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C21 C26 Si2 -170.58(13) . . . . ?
C22 C21 C26 C25 0.6(2) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 Si2 170.88(17) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
C26 Si2 O4 K1 8.27(10) . . . . ?
C26 Si2 O4 K2 139.50(11) . . . . ?
C26 Si2 O4 K3 -110.34(8) . . . . ?
C26 Si2 O5 C27 -109.3(2) . . . . ?
C26 Si2 O6 K3 112.23(6) . . . . ?
C26 Si2 O6 C31 -65.52(17) . . . . ?
C26 C21 C22 C23 0.6(3) . . . . ?
C35 C5 C6 K2 -96.95(16) . . . 2_665 ?
C35 C5 C6 C1 173.80(15) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C36 C35 C40 Si3 -174.26(15) . . . . ?
C36 C35 C40 C39 1.5(3) . . . . ?
C36 C37 C38 C39 0.6(4) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C38 C39 C40 Si3 176.41(19) . . . . ?
C38 C39 C40 C35 0.2(3) . . . . ?
C40 Si3 O7 K1 141.90(10) . . . 2_665 ?
C40 Si3 O7 K2 -109.19(7) . . . 2_665 ?
C40 Si3 O7 K3 13.35(10) . . . . ?
C40 Si3 O8 C41 -116.52(18) . . . . ?
C40 Si3 O9 K2 112.96(7) . . . 2_665 ?
C40 Si3 O9 C45 -61.66(17) . . . . ?
C40 C35 C36 C37 -2.2(3) . . . . ?
K4 O10 C50 C49 -46.8(3) . . . . ?
K4 O10 C51 C52 45.5(3) . . . . ?
K4 O11 C52 C51 51.3(3) . . . . ?
K4 O11 C53 C54 -54.9(3) . . . . ?
K4 O12 C56 C55 -59.5(3) . . . . ?
K4 O12 C57 C58 50.2(2) . . . . ?
K4 O13 C58 C57 52.7(2) . . . . ?
K4 O13 C59 C60 -46.4(4) . . . . ?
K4 O14 C62 C61 -51.7(5) . . . . ?
K4 O14 C63 C64 47.3(4) . . . . ?
K4 O15 C64 C63 51.1(4) . . . . ?
K4 O15 C65 C66 -49.2(4) . . . . ?
K4 O16 C70 C69 41.5(11) . . . . ?
K4 O16 C71 C72 -65.7(13) . . . . ?
K4 O17 C68 C67 -46.8(13) . . . . ?
K4 O17 C69 C70 49.8(12) . . . . ?
K4 N1 C49 C50 -44.4(4) . . . . ?
K4 N1 C55 C56 -44.8(4) . . . . ?
K4 N1 C61 C62 -40.9(6) . . . . ?
K4 N2 C54 C53 -38.1(4) . . . . ?
K4 N2 C60 C59 -49.7(4) . . . . ?
K4 N2 C66 C65 -45.9(4) . . . . ?
K4 N3 C49 C50 -48.9(8) . . . . ?
K4 N3 C55 C56 -36.2(10) . . . . ?
K4 N3 C72 C71 -49.0(13) . . . . ?
K4 N12 C54 C53 -49.3(6) . . . . ?
K4 N12 C60 C59 -42.9(7) . . . . ?
K4 N12 C67 C68 -38.0(15) . . . . ?
O10 C51 C52 O11 -66.0(3) . . . . ?
O11 C53 C54 N2 62.2(4) . . . . ?
O11 C53 C54 N12 74.6(9) . . . . ?
O12 C57 C58 O13 -70.7(2) . . . . ?
O13 C59 C60 N2 64.8(5) . . . . ?
O13 C59 C60 N12 64.6(10) . . . . ?
O14 C63 C64 O15 -66.6(4) . . . . ?
O15 C65 C66 N2 63.1(5) . . . . ?
O16 C71 C72 N3 66.2(14) . . . . ?
O17 C69 C70 O16 -62.0(14) . . . . ?
N1 C49 C50 O10 64.4(4) . . . . ?
N1 C55 C56 O12 73.5(4) . . . . ?
N1 C61 C62 O14 65.5(6) . . . . ?
N3 C49 C50 O10 62.9(7) . . . . ?
N3 C55 C56 O12 63.9(8) . . . . ?
N12 C67 C68 O17 63.6(19) . . . . ?
C49 N1 C55 C56 -157.7(4) . . . . ?
C49 N1 C61 C62 73.2(7) . . . . ?
C49 N3 C55 C56 -167.4(8) . . . . ?
C49 N3 C72 C71 76.3(12) . . . . ?
C50 O10 C51 C52 -172.3(2) . . . . ?
C51 O10 C50 C49 171.5(2) . . . . ?
C52 O11 C53 C54 177.8(3) . . . . ?
C53 O11 C52 C51 -178.4(2) . . . . ?
C54 N2 C60 C59 78.1(6) . . . . ?
C54 N2 C66 C65 -168.3(4) . . . . ?
C54 N12 C60 C59 62.9(16) . . . . ?
C54 N12 C67 C68 -150.9(18) . . . . ?
C55 N1 C49 C50 70.1(5) . . . . ?
C55 N1 C61 C62 -159.2(5) . . . . ?
C55 N3 C49 C50 83.7(11) . . . . ?
C55 N3 C72 C71 -173.0(10) . . . . ?
C56 O12 C57 C58 176.5(2) . . . . ?
C57 O12 C56 C55 174.9(2) . . . . ?
C58 O13 C59 C60 178.0(3) . . . . ?
C59 O13 C58 C57 -169.0(2) . . . . ?
C60 N2 C54 C53 -163.7(4) . . . . ?
C60 N2 C66 C65 74.2(6) . . . . ?
C60 N12 C54 C53 -153.2(9) . . . . ?
C60 N12 C67 C68 66(2) . . . . ?
C61 N1 C49 C50 -158.6(4) . . . . ?
C61 N1 C55 C56 72.3(6) . . . . ?
C62 O14 C63 C64 -178.8(3) . . . . ?
C63 O14 C62 C61 174.6(4) . . . . ?
C64 O15 C65 C66 178.4(4) . . . . ?
C65 O15 C64 C63 -173.5(4) . . . . ?
C66 N2 C54 C53 83.2(5) . . . . ?
C66 N2 C60 C59 -171.3(4) . . . . ?
C67 N12 C54 C53 61(2) . . . . ?
C67 N12 C60 C59 -144.2(13) . . . . ?
C68 O17 C69 C70 -175.1(10) . . . . ?
C69 O17 C68 C67 179.0(11) . . . . ?
C70 O16 C71 C72 160.6(12) . . . . ?
C71 O16 C70 C69 177.8(11) . . . . ?
C72 N3 C49 C50 178.7(8) . . . . ?
C72 N3 C55 C56 93.8(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 314 electrons were 
found in a volume of 1508Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
6[C4H8O], 2[C6H14] per Asymmetric Unit 
which account for 340 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 -0.617 -0.617 1491.2 314.3 '6 THF,2 hexane'
2 0.000 0.500 0.000 16.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-08-16
_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 1.473
_oxdiff_exptl_absorpt_empirical_full_min 0.759
####################################################################### 
# 
# 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_ah491
_database_code_depnum_ccdc_archive 'CCDC 2240543'
loop_
_audit_author_name
_audit_author_address
'Rosario '
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H138 Ce2 O22 Si6, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C134 H210 Ce2 K2 N4 O34 Si6'
_chemical_formula_weight         2948.03
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C166 H274 N4 O42 Si6 K2 Ce2'
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'
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'

_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                   13.54182(9)
_cell_length_b                   33.4467(2)
_cell_length_c                   20.39623(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.1616(6)
_cell_angle_gamma                90
_cell_volume                     9236.15(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40559
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.4860
_cell_measurement_theta_min      3.3800
_shelx_estimated_absorpt_T_max   0.408
_shelx_estimated_absorpt_T_min   0.215
_exptl_absorpt_coefficient_mu    5.007
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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    1.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.1616
0 1 0 0.2117
-1 1 0 0.2045
-2 1 0 0.1862
-1 -1 -1 0.1623
-1 -2 0 0.1855
0 1 -2 0.1245
-1 -1 -2 0.1341
0 0 -1 0.1148
1 2 1 0.1400
1 5 13 0.1152
0 -1 -13 0.1132
-3 -8 -11 0.1353
-6 -14 -3 0.1686
0 -2 -1 0.1449
2 -14 -10 0.1434
1 -1 -2 0.1921
5 18 2 0.1724
5 -18 -2 0.1843
4 19 -2 0.1791
4 -18 5 0.1439
-1 20 -5 0.1833
-1 1 -2 0.1460
-2 -1 -2 0.1574
-1 11 -11 0.1400
3 -8 11 0.1152
1 -1 2 0.1113
3 -1 12 0.0840
5 5 10 0.0960
3 3 12 0.0827
2 10 11 0.1245
-2 0 13 0.1327
-5 14 7 0.2134
-7 7 7 0.2002
-8 -3 6 0.1797
-2 0 -1 0.1641
-2 1 -1 0.1647
-1 -1 0 0.1750
-5 14 -7 0.1778
1 19 -7 0.1658
0 -21 3 0.1610

_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.218
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 0.0000 -0.0171 0.0309 0.0295
-0.0000 1.0000 -0.0000 0.0171 -0.0309 -0.0295
-1.0000 1.0000 -0.0000 0.0751 -0.0798 0.0553
-2.0000 1.0000 -0.0000 0.1331 -0.1286 0.1402
-1.0000 -1.0000 -1.0000 0.1002 0.0271 0.1018
-1.0000 -1.9999 -0.0000 0.0238 0.0129 0.1439
-0.0000 0.9998 -2.0000 0.1358 0.0592 -0.0548
-1.0000 -1.0001 -2.0000 0.1596 0.0721 0.0891
-0.0000 -0.0001 -1.0000 0.0594 0.0450 -0.0126
1.0000 2.0000 1.0000 -0.0831 -0.0579 -0.1313
1.3968 4.6158 12.7167 -0.7567 -0.6469 -0.0942
0.3176 -0.9779 -13.2216 0.7496 0.6410 -0.1651
-2.9436 -7.7945 -11.4391 0.7162 0.6120 0.3355
-6.3040 -14.0212 -3.2666 0.3194 0.2722 0.9077
-0.0000 -2.0000 -1.0000 0.0251 0.1068 0.0464
2.0077 -13.7675 -9.8368 0.2316 0.9664 0.1119
1.0000 -1.0001 -2.0000 0.0436 0.1698 -0.0806
4.9274 17.6712 1.8685 -0.0940 -0.3893 -0.9163
4.8110 -17.9558 -1.8766 -0.4752 0.8744 0.0982
4.0000 18.9992 -2.0001 0.2121 -0.3015 -0.9257
4.0001 -17.9993 5.0002 -0.8371 0.5265 0.2551
-1.0001 19.9991 -5.0002 0.6973 -0.4417 -0.5688
-1.0000 0.9999 -2.0000 0.1938 0.0103 0.0301
-2.0000 -1.0000 -2.0000 0.2176 0.0232 0.1740
-1.3856 11.4674 -11.0063 0.9301 0.0735 -0.3600
3.3815 -8.2064 11.0470 -0.9924 -0.0786 0.0949
1.0000 -0.9999 2.0000 -0.1938 -0.0103 -0.0301
3.0955 -0.6556 12.2874 -0.9201 -0.3817 -0.0881
5.2284 4.6153 10.1002 -0.8237 -0.3418 -0.4524
3.4154 3.0400 11.9492 -0.8553 -0.4650 -0.2287
2.4424 9.5265 11.2340 -0.6453 -0.6808 -0.3467
-1.9270 0.3248 12.9684 -0.6524 -0.6881 0.3177
-4.6166 14.2621 7.2997 0.0788 -0.9949 0.0629
-6.8305 6.7376 7.4495 0.0694 -0.8774 0.4748
-7.8044 -2.6359 6.1009 0.0454 -0.5746 0.8172
-2.0000 -0.0000 -1.0000 0.1754 -0.0527 0.1571
-2.0000 1.0000 -1.0000 0.1925 -0.0836 0.1276
-1.0000 -0.9999 -0.0000 0.0409 -0.0180 0.1144
-4.8208 13.6054 -7.1920 0.9395 -0.3321 -0.0834
1.0644 18.6929 -6.5816 0.6491 -0.2292 -0.7254
0.3947 -21.1198 3.0266 -0.5643 0.5356 0.6283

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73474
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.555
_diffrn_reflns_theta_min         3.522
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_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 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -13.00   1.00    1.00    --  -43.01 -67.00-127.00  102
  2  ω    -61.00  25.00   1.00    1.00    --  -43.01  67.00   5.00   86
  3  ω     40.00  65.00   1.00    1.00    --   43.01  67.00   5.00   25
  4  ω     -3.00  22.00   1.00    1.00    --   43.01 -67.00-127.00   25
  5  ω     39.00 123.00   1.00    4.00    --  103.49 -67.00-127.00   84
  6  ω     76.00 176.00   1.00    4.00    --  103.49  67.00   5.00  100
  7  ω    -26.00  18.00   1.00    1.00    --  -43.01  37.00-180.00   44
  8  ω    -16.00  75.00   1.00    1.00    --   43.01 -77.00  90.00   91
  9  ω     42.00  79.00   1.00    4.00    --  103.49-111.00-150.00   37
 10  ω     30.00  58.00   1.00    4.00    --  103.49-111.00-180.00   28
 11  ω     55.00 126.00   1.00    4.00    --  103.49  15.00 -30.00   71
 12  ω    121.00 161.00   1.00    4.00    --  103.49  61.00-150.00   40
 13  ω     83.00 109.00   1.00    4.00    --  103.49-111.00 -30.00   26
 14  ω     40.00  65.00   1.00    4.00    --  103.49-111.00 -30.00   25
 15  ω     35.00 109.00   1.00    4.00    --  103.49-111.00  60.00   74
 16  ω     81.00 169.00   1.00    4.00    --  103.49  30.00 120.00   88
 17  ω     36.00 108.00   1.00    4.00    --  103.49-111.00-120.00   72
 18  ω     44.00  70.00   1.00    4.00    --  103.49-111.00 150.00   26
 19  ω     77.00 109.00   1.00    4.00    --  103.49-111.00 150.00   32
 20  ω    104.00 176.00   1.00    4.00    --  103.49  45.00 -30.00   72
 21  ω     32.00 128.00   1.00    4.00    --  103.49 -61.00  30.00   96
;
_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      -0.0580037000
_diffrn_orient_matrix_UB_12      0.0171280000
_diffrn_orient_matrix_UB_13      -0.0593540000
_diffrn_orient_matrix_UB_21      0.0488679000
_diffrn_orient_matrix_UB_22      -0.0308970000
_diffrn_orient_matrix_UB_23      -0.0450220000
_diffrn_orient_matrix_UB_31      -0.0848598000
_diffrn_orient_matrix_UB_32      -0.0295256000
_diffrn_orient_matrix_UB_33      0.0126293000
_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                16533
_reflns_number_total             18064
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         18064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.043
_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)+(0.0478P)²+2.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0839
_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.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
 C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B),
  C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C23(H23),
 C24(H24), C25(H25), C26(H26), C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_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 0.50191(2) 0.58703(2) 0.56432(2) 0.02990(4) Uani 1 1 d . . . . .
Si1 Si 0.60964(4) 0.58701(2) 0.73777(3) 0.03567(12) Uani 1 1 d . . . . .
Si2 Si 0.65775(4) 0.65960(2) 0.46831(3) 0.03564(12) Uani 1 1 d . . . . .
Si3 Si 0.23260(4) 0.61764(2) 0.55986(3) 0.03340(11) Uani 1 1 d . . . . .
O1 O 0.50395(15) 0.51420(5) 0.58230(8) 0.0528(4) Uani 1 1 d . . . . .
O2 O 0.50994(15) 0.45337(5) 0.53672(8) 0.0508(4) Uani 1 1 d . . . . .
O3 O 0.55734(12) 0.58462(4) 0.66810(7) 0.0393(3) Uani 1 1 d . . . . .
O4 O 0.53463(13) 0.58409(5) 0.79960(8) 0.0433(3) Uani 1 1 d . . . . .
O5 O 0.69285(12) 0.55191(5) 0.75138(9) 0.0485(4) Uani 1 1 d . . . . .
O6 O 0.61122(10) 0.62432(4) 0.50924(7) 0.0369(3) Uani 1 1 d . . . . .
O7 O 0.75456(11) 0.68140(5) 0.50162(9) 0.0447(4) Uani 1 1 d . . . . .
O8 O 0.69178(12) 0.64654(5) 0.39444(8) 0.0459(4) Uani 1 1 d . . . . .
O9 O 0.34148(10) 0.60046(5) 0.55854(8) 0.0384(3) Uani 1 1 d . . . . .
O10 O 0.20613(11) 0.65107(5) 0.50321(7) 0.0379(3) Uani 1 1 d . . . . .
O11 O 0.14779(11) 0.58297(4) 0.55207(8) 0.0416(3) Uani 1 1 d . . . . .
C1 C 0.50395(16) 0.49059(6) 0.53430(10) 0.0371(4) Uani 1 1 d . . . . .
C2 C 0.55854(14) 0.67763(6) 0.67787(10) 0.0331(4) Uani 1 1 d . . . . .
C3 C 0.57241(14) 0.69320(6) 0.61533(10) 0.0330(4) Uani 1 1 d . . . . .
H3 H 0.637038 0.700154 0.602092 0.040 Uiso 1 1 calc R U . . .
C4 C 0.49261(14) 0.69871(6) 0.57192(10) 0.0322(4) Uani 1 1 d . . . . .
C5 C 0.39779(14) 0.68891(6) 0.59245(9) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.343043 0.692796 0.563286 0.037 Uiso 1 1 calc R U . . .
C6 C 0.38191(14) 0.67346(6) 0.65523(9) 0.0311(4) Uani 1 1 d . . . . .
C7 C 0.46307(15) 0.66806(6) 0.69758(9) 0.0322(4) Uani 1 1 d . . . . .
H7 H 0.453333 0.657742 0.740358 0.039 Uiso 1 1 calc R U . . .
C8 C 0.64580(15) 0.67309(6) 0.72364(10) 0.0354(4) Uani 1 1 d . . . . .
C9 C 0.67475(15) 0.63630(7) 0.75118(10) 0.0361(4) Uani 1 1 d . . . . .
C10 C 0.76184(16) 0.63610(7) 0.78985(10) 0.0406(5) Uani 1 1 d . . . . .
H10 H 0.783458 0.611564 0.808707 0.049 Uiso 1 1 calc R U . . .
C11 C 0.81736(16) 0.67015(8) 0.80159(11) 0.0457(5) Uani 1 1 d . . . . .
H11 H 0.876332 0.668715 0.827507 0.055 Uiso 1 1 calc R U . . .
C12 C 0.78660(17) 0.70627(8) 0.77542(12) 0.0474(5) Uani 1 1 d . . . . .
H12 H 0.823577 0.729911 0.783937 0.057 Uiso 1 1 calc R U . . .
C13 C 0.70112(17) 0.70778(7) 0.73653(12) 0.0439(5) Uani 1 1 d . . . . .
H13 H 0.679938 0.732597 0.718471 0.053 Uiso 1 1 calc R U . . .
C14 C 0.45281(19) 0.55705(7) 0.80858(13) 0.0481(5) Uani 1 1 d . . . . .
C15 C 0.3609(2) 0.57676(9) 0.77898(17) 0.0626(7) Uani 1 1 d . . . . .
H15A H 0.350464 0.602710 0.800053 0.094 Uiso 1 1 calc R U . . .
H15B H 0.303428 0.559582 0.786015 0.094 Uiso 1 1 calc R U . . .
H15C H 0.369569 0.580669 0.731833 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4706(2) 0.51658(8) 0.77602(15) 0.0596(7) Uani 1 1 d . . . . .
H16A H 0.476020 0.520263 0.728560 0.089 Uiso 1 1 calc R U . . .
H16B H 0.415326 0.498633 0.784972 0.089 Uiso 1 1 calc R U . . .
H16C H 0.532013 0.504912 0.793666 0.089 Uiso 1 1 calc R U . . .
C17 C 0.4440(3) 0.55202(9) 0.88204(14) 0.0621(7) Uani 1 1 d . . . . .
H17A H 0.505738 0.541007 0.900266 0.093 Uiso 1 1 calc R U . . .
H17B H 0.389456 0.533731 0.891226 0.093 Uiso 1 1 calc R U . . .
H17C H 0.431092 0.578065 0.902138 0.093 Uiso 1 1 calc R U . . .
C18 C 0.7579(2) 0.53136(9) 0.70712(15) 0.0616(7) Uani 1 1 d . . . . .
C19 C 0.7055(3) 0.49285(11) 0.6860(2) 0.0898(12) Uani 1 1 d . . . . .
H19A H 0.750414 0.476463 0.660229 0.135 Uiso 1 1 calc R U . . .
H19B H 0.646749 0.499450 0.659359 0.135 Uiso 1 1 calc R U . . .
H19C H 0.685780 0.477941 0.725007 0.135 Uiso 1 1 calc R U . . .
C20 C 0.8485(3) 0.52093(19) 0.7489(3) 0.132(2) Uani 1 1 d . . . . .
H20A H 0.827704 0.510494 0.791317 0.198 Uiso 1 1 calc R U . . .
H20B H 0.888755 0.544968 0.755835 0.198 Uiso 1 1 calc R U . . .
H20C H 0.887471 0.500615 0.726396 0.198 Uiso 1 1 calc R U . . .
C21 C 0.7806(3) 0.55562(12) 0.6488(2) 0.0942(13) Uani 1 1 d . . . . .
H21A H 0.828707 0.541458 0.622150 0.141 Uiso 1 1 calc R U . . .
H21B H 0.808147 0.581405 0.662848 0.141 Uiso 1 1 calc R U . . .
H21C H 0.719901 0.560104 0.622868 0.141 Uiso 1 1 calc R U . . .
C22 C 0.50444(14) 0.71740(6) 0.50607(10) 0.0319(4) Uani 1 1 d . . . . .
C23 C 0.44457(15) 0.75075(6) 0.49248(10) 0.0353(4) Uani 1 1 d . . . . .
H23 H 0.401311 0.760185 0.525147 0.042 Uiso 1 1 calc R U . . .
C24 C 0.44700(15) 0.77024(6) 0.43265(11) 0.0367(4) Uani 1 1 d . . . . .
H24 H 0.405424 0.792622 0.424269 0.044 Uiso 1 1 calc R U . . .
C25 C 0.51055(15) 0.75682(6) 0.38520(10) 0.0362(4) Uani 1 1 d . . . . .
H25 H 0.513015 0.770005 0.344014 0.043 Uiso 1 1 calc R U . . .
C26 C 0.57080(15) 0.72396(6) 0.39796(10) 0.0358(4) Uani 1 1 d . . . . .
H26 H 0.613926 0.715031 0.364846 0.043 Uiso 1 1 calc R U . . .
C27 C 0.57017(14) 0.70352(6) 0.45802(10) 0.0336(4) Uani 1 1 d . . . . .
C28 C 0.84824(16) 0.66588(8) 0.52569(13) 0.0486(5) Uani 1 1 d . . . . .
C29 C 0.8642(2) 0.62290(9) 0.50481(19) 0.0666(8) Uani 1 1 d . . . . .
H29A H 0.812546 0.605985 0.523198 0.100 Uiso 1 1 calc R U . . .
H29B H 0.929026 0.613771 0.520898 0.100 Uiso 1 1 calc R U . . .
H29C H 0.861274 0.621174 0.456849 0.100 Uiso 1 1 calc R U . . .
C30 C 0.8478(2) 0.67029(12) 0.59989(16) 0.0730(9) Uani 1 1 d . . . . .
H30A H 0.834585 0.698220 0.611298 0.109 Uiso 1 1 calc R U . . .
H30B H 0.912222 0.662324 0.618298 0.109 Uiso 1 1 calc R U . . .
H30C H 0.796216 0.653171 0.617879 0.109 Uiso 1 1 calc R U . . .
C31 C 0.92727(18) 0.69244(9) 0.49685(17) 0.0632(7) Uani 1 1 d . . . . .
H31A H 0.924244 0.690559 0.448902 0.095 Uiso 1 1 calc R U . . .
H31B H 0.992470 0.683703 0.512898 0.095 Uiso 1 1 calc R U . . .
H31C H 0.916100 0.720207 0.510139 0.095 Uiso 1 1 calc R U . . .
C32 C 0.6555(2) 0.61559(8) 0.35121(12) 0.0499(6) Uani 1 1 d . . . . .
C33 C 0.6957(3) 0.62568(10) 0.28414(15) 0.0706(8) Uani 1 1 d . . . . .
H33A H 0.670878 0.651920 0.270189 0.106 Uiso 1 1 calc R U . . .
H33B H 0.674053 0.605347 0.252369 0.106 Uiso 1 1 calc R U . . .
H33C H 0.768022 0.626270 0.286624 0.106 Uiso 1 1 calc R U . . .
C34 C 0.5437(2) 0.61514(8) 0.34897(13) 0.0521(6) Uani 1 1 d . . . . .
H34A H 0.519135 0.606278 0.391449 0.078 Uiso 1 1 calc R U . . .
H34B H 0.520502 0.596730 0.314589 0.078 Uiso 1 1 calc R U . . .
H34C H 0.519019 0.642106 0.339442 0.078 Uiso 1 1 calc R U . . .
C35 C 0.6958(2) 0.57522(8) 0.37454(15) 0.0582(7) Uani 1 1 d . . . . .
H35A H 0.768137 0.575747 0.374373 0.087 Uiso 1 1 calc R U . . .
H35B H 0.671547 0.554087 0.345076 0.087 Uiso 1 1 calc R U . . .
H35C H 0.673483 0.569943 0.419120 0.087 Uiso 1 1 calc R U . . .
C36 C 0.27947(14) 0.66526(6) 0.67792(10) 0.0319(4) Uani 1 1 d . . . . .
C37 C 0.25472(16) 0.67967(7) 0.73964(10) 0.0371(4) Uani 1 1 d . . . . .
H37 H 0.303095 0.693501 0.765267 0.045 Uiso 1 1 calc R U . . .
C38 C 0.16115(17) 0.67425(7) 0.76437(11) 0.0428(5) Uani 1 1 d . . . . .
H38 H 0.145847 0.684070 0.806670 0.051 Uiso 1 1 calc R U . . .
C39 C 0.09008(16) 0.65443(7) 0.72701(12) 0.0443(5) Uani 1 1 d . . . . .
H39 H 0.025220 0.651041 0.743018 0.053 Uiso 1 1 calc R U . . .
C40 C 0.11447(15) 0.63961(7) 0.66619(11) 0.0395(4) Uani 1 1 d . . . . .
H40 H 0.065312 0.625724 0.641309 0.047 Uiso 1 1 calc R U . . .
C41 C 0.20862(14) 0.64414(6) 0.63946(10) 0.0328(4) Uani 1 1 d . . . . .
C42 C 0.21318(17) 0.64901(7) 0.43298(11) 0.0426(5) Uani 1 1 d . . . . .
C43 C 0.3145(2) 0.63490(11) 0.41352(14) 0.0676(8) Uani 1 1 d . . . . .
H43A H 0.364659 0.653288 0.431238 0.101 Uiso 1 1 calc R U . . .
H43B H 0.318140 0.634244 0.365593 0.101 Uiso 1 1 calc R U . . .
H43C H 0.326359 0.608023 0.431108 0.101 Uiso 1 1 calc R U . . .
C44 C 0.1960(2) 0.69181(9) 0.40951(14) 0.0621(7) Uani 1 1 d . . . . .
H44A H 0.130489 0.700772 0.422813 0.093 Uiso 1 1 calc R U . . .
H44B H 0.199910 0.692787 0.361608 0.093 Uiso 1 1 calc R U . . .
H44C H 0.246567 0.709345 0.429019 0.093 Uiso 1 1 calc R U . . .
C45 C 0.1327(2) 0.62206(10) 0.40517(15) 0.0669(8) Uani 1 1 d . . . . .
H45A H 0.142084 0.594859 0.422056 0.100 Uiso 1 1 calc R U . . .
H45B H 0.135877 0.621763 0.357219 0.100 Uiso 1 1 calc R U . . .
H45C H 0.068035 0.632115 0.418275 0.100 Uiso 1 1 calc R U . . .
C46 C 0.15059(18) 0.54122(7) 0.57051(14) 0.0484(5) Uani 1 1 d . . . . .
C47 C 0.1990(2) 0.51784(8) 0.51621(16) 0.0599(7) Uani 1 1 d . . . . .
H47A H 0.162224 0.522120 0.474917 0.090 Uiso 1 1 calc R U . . .
H47B H 0.198740 0.489307 0.527114 0.090 Uiso 1 1 calc R U . . .
H47C H 0.267208 0.526982 0.511491 0.090 Uiso 1 1 calc R U . . .
C48 C 0.2051(2) 0.53532(8) 0.63580(15) 0.0585(6) Uani 1 1 d . . . . .
H48A H 0.274361 0.543217 0.631424 0.088 Uiso 1 1 calc R U . . .
H48B H 0.201765 0.507114 0.648588 0.088 Uiso 1 1 calc R U . . .
H48C H 0.174330 0.551822 0.669424 0.088 Uiso 1 1 calc R U . . .
C49 C 0.0427(2) 0.52933(9) 0.57686(19) 0.0680(8) Uani 1 1 d . . . . .
H49A H 0.012471 0.545353 0.611326 0.102 Uiso 1 1 calc R U . . .
H49B H 0.038504 0.500923 0.588239 0.102 Uiso 1 1 calc R U . . .
H49C H 0.007573 0.534062 0.535083 0.102 Uiso 1 1 calc R U . . .
K1 K 0.94617(4) 0.83441(2) 0.56640(2) 0.04387(11) Uani 1 1 d . . . . .
O12 O 0.94369(15) 0.78841(6) 0.68179(8) 0.0580(5) Uani 1 1 d . . . . .
O13 O 1.10614(14) 0.78239(6) 0.59696(9) 0.0544(4) Uani 1 1 d . . . . .
O14 O 1.05155(16) 0.90033(6) 0.52260(10) 0.0639(5) Uani 1 1 d . . . . .
O15 O 0.91009(18) 0.91204(6) 0.61922(11) 0.0670(6) Uani 1 1 d . . . . .
O16 O 0.90273(14) 0.80044(6) 0.44416(8) 0.0530(4) Uani 1 1 d . . . . .
O17 O 0.74798(13) 0.81726(6) 0.53142(9) 0.0552(4) Uani 1 1 d . . . . .
N1 N 1.10908(16) 0.82275(7) 0.46817(11) 0.0537(5) Uani 1 1 d . . . . .
N2 N 0.78306(18) 0.84794(8) 0.66541(11) 0.0619(6) Uani 1 1 d . . . . .
C50 C 0.7955(3) 0.81848(11) 0.71797(15) 0.0734(9) Uani 1 1 d . . . . .
H50A H 0.762593 0.793287 0.704455 0.088 Uiso 1 1 calc R U . . .
H50B H 0.762435 0.828439 0.757610 0.088 Uiso 1 1 calc R U . . .
C51 C 0.9014(2) 0.80987(10) 0.73484(13) 0.0652(8) Uani 1 1 d . . . . .
H51A H 0.937722 0.835211 0.742308 0.078 Uiso 1 1 calc R U . . .
H51B H 0.906016 0.793753 0.775499 0.078 Uiso 1 1 calc R U . . .
C52 C 1.0349(2) 0.77030(10) 0.69977(14) 0.0669(8) Uani 1 1 d . . . . .
H52A H 1.024130 0.749691 0.733727 0.080 Uiso 1 1 calc R U . . .
H52B H 1.080564 0.790690 0.718255 0.080 Uiso 1 1 calc R U . . .
C53 C 1.0788(2) 0.75171(9) 0.64129(14) 0.0605(7) Uani 1 1 d . . . . .
H53A H 1.137592 0.735837 0.654446 0.073 Uiso 1 1 calc R U . . .
H53B H 1.030246 0.733561 0.619816 0.073 Uiso 1 1 calc R U . . .
C54 C 1.1551(2) 0.76615(9) 0.54214(15) 0.0605(7) Uani 1 1 d . . . . .
H54A H 1.109392 0.748757 0.516611 0.073 Uiso 1 1 calc R U . . .
H54B H 1.212216 0.749825 0.557159 0.073 Uiso 1 1 calc R U . . .
C55 C 1.1898(2) 0.79999(10) 0.50003(16) 0.0651(8) Uani 1 1 d . . . . .
H55A H 1.230044 0.818468 0.527469 0.078 Uiso 1 1 calc R U . . .
H55B H 1.232926 0.789080 0.465735 0.078 Uiso 1 1 calc R U . . .
C56 C 1.1443(2) 0.86246(9) 0.44735(16) 0.0667(8) Uani 1 1 d . . . . .
H56A H 1.099860 0.872539 0.411921 0.080 Uiso 1 1 calc R U . . .
H56B H 1.210984 0.859497 0.428958 0.080 Uiso 1 1 calc R U . . .
C57 C 1.1489(2) 0.89262(11) 0.50097(18) 0.0730(9) Uani 1 1 d . . . . .
H57A H 1.190245 0.882419 0.537890 0.088 Uiso 1 1 calc R U . . .
H57B H 1.178969 0.917639 0.484830 0.088 Uiso 1 1 calc R U . . .
C58 C 1.0463(3) 0.93584(10) 0.56031(18) 0.0782(10) Uani 1 1 d . . . . .
H58A H 1.071943 0.958710 0.534953 0.094 Uiso 1 1 calc R U . . .
H58B H 1.086970 0.933055 0.600936 0.094 Uiso 1 1 calc R U . . .
C59 C 0.9411(3) 0.94300(10) 0.57699(18) 0.0768(9) Uani 1 1 d . . . . .
H59A H 0.934421 0.969232 0.598963 0.092 Uiso 1 1 calc R U . . .
H59B H 0.899436 0.943230 0.536535 0.092 Uiso 1 1 calc R U . . .
C60 C 0.8141(3) 0.91938(10) 0.64278(18) 0.0748(9) Uani 1 1 d . . . . .
H60A H 0.765141 0.918038 0.606143 0.090 Uiso 1 1 calc R U . . .
H60B H 0.811091 0.946399 0.662456 0.090 Uiso 1 1 calc R U . . .
C61 C 0.7912(3) 0.88866(11) 0.69287(16) 0.0742(9) Uani 1 1 d . . . . .
H61A H 0.843692 0.888928 0.727357 0.089 Uiso 1 1 calc R U . . .
H61B H 0.728165 0.895713 0.713761 0.089 Uiso 1 1 calc R U . . .
C62 C 1.0702(2) 0.80056(9) 0.41148(13) 0.0587(7) Uani 1 1 d . . . . .
H62A H 1.071923 0.771619 0.421618 0.070 Uiso 1 1 calc R U . . .
H62B H 1.113558 0.805236 0.373755 0.070 Uiso 1 1 calc R U . . .
C63 C 0.9665(2) 0.81208(9) 0.39232(12) 0.0595(7) Uani 1 1 d . . . . .
H63A H 0.962288 0.841320 0.385210 0.071 Uiso 1 1 calc R U . . .
H63B H 0.946408 0.798472 0.351069 0.071 Uiso 1 1 calc R U . . .
C64 C 0.8016(2) 0.80077(10) 0.42454(14) 0.0629(8) Uani 1 1 d . . . . .
H64A H 0.790765 0.782192 0.387287 0.075 Uiso 1 1 calc R U . . .
H64B H 0.782308 0.827962 0.410007 0.075 Uiso 1 1 calc R U . . .
C65 C 0.7400(2) 0.78835(9) 0.48059(15) 0.0621(7) Uani 1 1 d . . . . .
H65A H 0.670179 0.785795 0.465884 0.074 Uiso 1 1 calc R U . . .
H65B H 0.762538 0.762003 0.497198 0.074 Uiso 1 1 calc R U . . .
C66 C 0.6855(2) 0.80820(12) 0.58444(17) 0.0718(9) Uani 1 1 d . . . . .
H66A H 0.708982 0.783691 0.607067 0.086 Uiso 1 1 calc R U . . .
H66B H 0.617279 0.803424 0.567873 0.086 Uiso 1 1 calc R U . . .
C67 C 0.6868(2) 0.84279(12) 0.63142(18) 0.0770(10) Uani 1 1 d . . . . .
H67A H 0.670350 0.867593 0.607069 0.092 Uiso 1 1 calc R U . . .
H67B H 0.635228 0.838598 0.664454 0.092 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 2.4633(16) . ?
Ce1 O2 2.4667(15) 3_666 ?
Ce1 O3 2.2330(15) . ?
Ce1 O6 2.2530(14) . ?
Ce1 O9 2.2192(14) . ?
Si1 O3 1.5767(16) . ?
Si1 O4 1.6382(17) . ?
Si1 O5 1.6467(16) . ?
Si1 C9 1.887(2) . ?
Si2 O6 1.5839(15) . ?
Si2 O7 1.6357(17) . ?
Si2 O8 1.6436(17) . ?
Si2 C27 1.897(2) . ?
Si3 O9 1.5831(15) . ?
Si3 O10 1.6422(16) . ?
Si3 O11 1.6375(15) . ?
Si3 C41 1.884(2) . ?
O1 C1 1.258(3) . ?
O2 C1 1.249(3) . ?
O4 C14 1.445(3) . ?
O5 C18 1.447(3) . ?
O7 C28 1.447(3) . ?
O8 C32 1.440(3) . ?
O10 C42 1.439(3) . ?
O11 C46 1.447(3) . ?
C1 C1 1.536(4) 3_666 ?
C2 C3 1.394(3) . ?
C2 C7 1.399(3) . ?
C2 C8 1.499(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 C5 1.398(3) . ?
C4 C22 1.493(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C7 1.396(3) . ?
C6 C36 1.497(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(3) . ?
C8 C13 1.403(3) . ?
C9 C10 1.406(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.523(4) . ?
C14 C16 1.529(4) . ?
C14 C17 1.515(4) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.528(5) . ?
C18 C20 1.520(5) . ?
C18 C21 1.477(5) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.403(3) . ?
C22 C27 1.415(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(3) . ?
C28 C29 1.516(4) . ?
C28 C30 1.521(4) . ?
C28 C31 1.519(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.520(4) . ?
C32 C34 1.515(4) . ?
C32 C35 1.528(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.395(3) . ?
C36 C41 1.416(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.405(3) . ?
C42 C43 1.512(3) . ?
C42 C44 1.525(4) . ?
C42 C45 1.516(4) . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.515(4) . ?
C46 C48 1.522(4) . ?
C46 C49 1.523(3) . ?
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 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
K1 O12 2.8125(19) . ?
K1 O13 2.8378(19) . ?
K1 O14 2.784(2) . ?
K1 O15 2.857(2) . ?
K1 O16 2.7916(18) . ?
K1 O17 2.8220(18) . ?
K1 N1 3.035(2) . ?
K1 N2 3.057(2) . ?
O12 C51 1.428(4) . ?
O12 C52 1.417(4) . ?
O13 C53 1.422(3) . ?
O13 C54 1.420(4) . ?
O14 C57 1.422(4) . ?
O14 C58 1.418(4) . ?
O15 C59 1.416(4) . ?
O15 C60 1.416(4) . ?
O16 C63 1.433(3) . ?
O16 C64 1.420(3) . ?
O17 C65 1.420(3) . ?
O17 C66 1.419(4) . ?
N1 C55 1.472(4) . ?
N1 C56 1.476(4) . ?
N1 C62 1.463(4) . ?
N2 C50 1.463(4) . ?
N2 C61 1.476(4) . ?
N2 C67 1.474(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.496(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.480(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.502(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.488(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.491(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.486(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.500(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.488(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.502(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 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 65.36(5) . 3_666 ?
O3 Ce1 O1 79.67(5) . . ?
O3 Ce1 O2 141.92(5) . 3_666 ?
O3 Ce1 O6 106.31(6) . . ?
O6 Ce1 O1 128.03(6) . . ?
O6 Ce1 O2 85.35(6) . 3_666 ?
O9 Ce1 O1 102.48(6) . . ?
O9 Ce1 O2 91.12(6) . 3_666 ?
O9 Ce1 O3 111.56(6) . . ?
O9 Ce1 O6 120.92(6) . . ?
O3 Si1 O4 114.62(9) . . ?
O3 Si1 O5 114.15(9) . . ?
O3 Si1 C9 112.01(9) . . ?
O4 Si1 O5 105.11(9) . . ?
O4 Si1 C9 103.63(9) . . ?
O5 Si1 C9 106.39(9) . . ?
O6 Si2 O7 115.93(9) . . ?
O6 Si2 O8 114.02(9) . . ?
O6 Si2 C27 112.38(8) . . ?
O7 Si2 O8 105.19(9) . . ?
O7 Si2 C27 101.23(9) . . ?
O8 Si2 C27 106.91(9) . . ?
O9 Si3 O10 115.16(8) . . ?
O9 Si3 O11 113.14(8) . . ?
O9 Si3 C41 111.24(9) . . ?
O10 Si3 C41 104.31(8) . . ?
O11 Si3 O10 105.73(8) . . ?
O11 Si3 C41 106.50(9) . . ?
C1 O1 Ce1 120.34(14) . . ?
C1 O2 Ce1 120.67(13) . 3_666 ?
Si1 O3 Ce1 171.36(10) . . ?
C14 O4 Si1 128.61(15) . . ?
C18 O5 Si1 131.01(17) . . ?
Si2 O6 Ce1 161.41(9) . . ?
C28 O7 Si2 132.11(16) . . ?
C32 O8 Si2 130.86(15) . . ?
Si3 O9 Ce1 169.61(9) . . ?
C42 O10 Si3 130.54(14) . . ?
C46 O11 Si3 130.06(14) . . ?
O1 C1 C1 116.8(2) . 3_666 ?
O2 C1 O1 126.6(2) . . ?
O2 C1 C1 116.6(2) . 3_666 ?
C3 C2 C7 119.39(18) . . ?
C3 C2 C8 119.25(18) . . ?
C7 C2 C8 121.30(18) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.86(18) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.91(18) . . ?
C3 C4 C22 122.02(18) . . ?
C5 C4 C22 118.93(17) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.28(18) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C36 120.70(17) . . ?
C7 C6 C5 118.66(18) . . ?
C7 C6 C36 120.53(18) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.89(18) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C2 123.21(18) . . ?
C13 C8 C2 116.37(19) . . ?
C13 C8 C9 120.39(19) . . ?
C8 C9 Si1 125.56(15) . . ?
C8 C9 C10 116.9(2) . . ?
C10 C9 Si1 117.48(17) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.7(2) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(2) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
O4 C14 C15 107.6(2) . . ?
O4 C14 C16 111.8(2) . . ?
O4 C14 C17 105.7(2) . . ?
C15 C14 C16 110.2(2) . . ?
C17 C14 C15 111.1(2) . . ?
C17 C14 C16 110.3(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 C19 106.9(3) . . ?
O5 C18 C20 104.7(3) . . ?
O5 C18 C21 112.4(2) . . ?
C20 C18 C19 109.2(3) . . ?
C21 C18 C19 109.9(3) . . ?
C21 C18 C20 113.5(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C4 116.00(18) . . ?
C23 C22 C27 119.52(18) . . ?
C27 C22 C4 124.48(18) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.63(19) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.35(19) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.79(19) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 118.8 . . ?
C25 C26 C27 122.32(19) . . ?
C27 C26 H26 118.8 . . ?
C22 C27 Si2 125.30(15) . . ?
C26 C27 Si2 117.32(15) . . ?
C26 C27 C22 117.38(19) . . ?
O7 C28 C29 111.9(2) . . ?
O7 C28 C30 106.3(2) . . ?
O7 C28 C31 106.2(2) . . ?
C29 C28 C30 112.0(3) . . ?
C29 C28 C31 109.9(2) . . ?
C31 C28 C30 110.2(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 C33 105.5(2) . . ?
O8 C32 C34 110.73(19) . . ?
O8 C32 C35 109.2(2) . . ?
C33 C32 C35 110.1(2) . . ?
C34 C32 C33 110.5(2) . . ?
C34 C32 C35 110.5(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C6 117.19(18) . . ?
C37 C36 C41 119.98(19) . . ?
C41 C36 C6 122.82(18) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(2) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 118.5 . . ?
C39 C40 C41 123.0(2) . . ?
C41 C40 H40 118.5 . . ?
C36 C41 Si3 125.84(15) . . ?
C40 C41 Si3 117.21(16) . . ?
C40 C41 C36 116.68(19) . . ?
O10 C42 C43 110.80(19) . . ?
O10 C42 C44 104.77(19) . . ?
O10 C42 C45 109.8(2) . . ?
C43 C42 C44 110.1(2) . . ?
C43 C42 C45 111.4(2) . . ?
C45 C42 C44 109.7(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O11 C46 C47 108.5(2) . . ?
O11 C46 C48 111.2(2) . . ?
O11 C46 C49 104.7(2) . . ?
C47 C46 C48 111.3(2) . . ?
C47 C46 C49 110.9(2) . . ?
C48 C46 C49 109.9(2) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O12 K1 O13 60.19(6) . . ?
O12 K1 O15 100.17(6) . . ?
O12 K1 O17 94.18(6) . . ?
O12 K1 N1 120.22(6) . . ?
O12 K1 N2 60.47(7) . . ?
O13 K1 O15 127.59(7) . . ?
O13 K1 N1 60.29(6) . . ?
O13 K1 N2 120.29(7) . . ?
O14 K1 O12 135.79(6) . . ?
O14 K1 O13 99.33(6) . . ?
O14 K1 O15 59.59(6) . . ?
O14 K1 O16 97.81(6) . . ?
O14 K1 O17 124.82(7) . . ?
O14 K1 N1 60.38(6) . . ?
O14 K1 N2 118.47(7) . . ?
O15 K1 N1 119.85(7) . . ?
O15 K1 N2 59.00(7) . . ?
O16 K1 O12 121.25(6) . . ?
O16 K1 O13 95.33(6) . . ?
O16 K1 O15 132.22(6) . . ?
O16 K1 O17 60.62(5) . . ?
O16 K1 N1 60.07(6) . . ?
O16 K1 N2 120.55(6) . . ?
O17 K1 O13 130.45(6) . . ?
O17 K1 O15 96.37(7) . . ?
O17 K1 N1 120.48(6) . . ?
O17 K1 N2 60.05(6) . . ?
N1 K1 N2 178.85(7) . . ?
C51 O12 K1 111.76(17) . . ?
C52 O12 K1 115.16(16) . . ?
C52 O12 C51 112.3(2) . . ?
C53 O13 K1 111.98(16) . . ?
C54 O13 K1 115.36(14) . . ?
C54 O13 C53 110.9(2) . . ?
C57 O14 K1 116.12(18) . . ?
C58 O14 K1 117.26(18) . . ?
C58 O14 C57 112.2(3) . . ?
C59 O15 K1 112.35(17) . . ?
C59 O15 C60 111.4(3) . . ?
C60 O15 K1 116.77(18) . . ?
C63 O16 K1 115.42(16) . . ?
C64 O16 K1 115.68(15) . . ?
C64 O16 C63 112.5(2) . . ?
C65 O17 K1 112.38(15) . . ?
C66 O17 K1 115.43(16) . . ?
C66 O17 C65 111.9(2) . . ?
C55 N1 K1 108.54(16) . . ?
C55 N1 C56 110.5(2) . . ?
C56 N1 K1 108.51(16) . . ?
C62 N1 K1 109.38(16) . . ?
C62 N1 C55 109.8(2) . . ?
C62 N1 C56 110.0(2) . . ?
C50 N2 K1 108.07(19) . . ?
C50 N2 C61 109.7(2) . . ?
C50 N2 C67 110.7(3) . . ?
C61 N2 K1 109.76(17) . . ?
C67 N2 K1 108.43(17) . . ?
C67 N2 C61 110.2(3) . . ?
N2 C50 H50A 108.9 . . ?
N2 C50 H50B 108.9 . . ?
N2 C50 C51 113.2(2) . . ?
H50A C50 H50B 107.7 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
O12 C51 C50 108.6(2) . . ?
O12 C51 H51A 110.0 . . ?
O12 C51 H51B 110.0 . . ?
C50 C51 H51A 110.0 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.3 . . ?
O12 C52 H52A 109.8 . . ?
O12 C52 H52B 109.8 . . ?
O12 C52 C53 109.4(2) . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
O13 C53 C52 108.9(3) . . ?
O13 C53 H53A 109.9 . . ?
O13 C53 H53B 109.9 . . ?
C52 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
O13 C54 H54A 110.0 . . ?
O13 C54 H54B 110.0 . . ?
O13 C54 C55 108.6(3) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.0 . . ?
C55 C54 H54B 110.0 . . ?
N1 C55 C54 113.8(2) . . ?
N1 C55 H55A 108.8 . . ?
N1 C55 H55B 108.8 . . ?
C54 C55 H55A 108.8 . . ?
C54 C55 H55B 108.8 . . ?
H55A C55 H55B 107.7 . . ?
N1 C56 H56A 108.7 . . ?
N1 C56 H56B 108.7 . . ?
N1 C56 C57 114.0(2) . . ?
H56A C56 H56B 107.6 . . ?
C57 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
O14 C57 C56 109.0(3) . . ?
O14 C57 H57A 109.9 . . ?
O14 C57 H57B 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
O14 C58 H58A 110.0 . . ?
O14 C58 H58B 110.0 . . ?
O14 C58 C59 108.5(3) . . ?
H58A C58 H58B 108.4 . . ?
C59 C58 H58A 110.0 . . ?
C59 C58 H58B 110.0 . . ?
O15 C59 C58 108.5(3) . . ?
O15 C59 H59A 110.0 . . ?
O15 C59 H59B 110.0 . . ?
C58 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
O15 C60 H60A 110.0 . . ?
O15 C60 H60B 110.0 . . ?
O15 C60 C61 108.6(3) . . ?
H60A C60 H60B 108.3 . . ?
C61 C60 H60A 110.0 . . ?
C61 C60 H60B 110.0 . . ?
N2 C61 C60 113.1(3) . . ?
N2 C61 H61A 109.0 . . ?
N2 C61 H61B 109.0 . . ?
C60 C61 H61A 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
N1 C62 H62A 108.9 . . ?
N1 C62 H62B 108.9 . . ?
N1 C62 C63 113.3(2) . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
O16 C63 C62 108.2(2) . . ?
O16 C63 H63A 110.1 . . ?
O16 C63 H63B 110.1 . . ?
C62 C63 H63A 110.1 . . ?
C62 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
O16 C64 H64A 109.8 . . ?
O16 C64 H64B 109.8 . . ?
O16 C64 C65 109.5(2) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.8 . . ?
C65 C64 H64B 109.8 . . ?
O17 C65 C64 109.6(2) . . ?
O17 C65 H65A 109.7 . . ?
O17 C65 H65B 109.7 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
O17 C66 H66A 109.9 . . ?
O17 C66 H66B 109.9 . . ?
O17 C66 C67 108.8(3) . . ?
H66A C66 H66B 108.3 . . ?
C67 C66 H66A 109.9 . . ?
C67 C66 H66B 109.9 . . ?
N2 C67 C66 112.9(3) . . ?
N2 C67 H67A 109.0 . . ?
N2 C67 H67B 109.0 . . ?
C66 C67 H67A 109.0 . . ?
C66 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O1 C1 O2 176.11(19) . . . . ?
Ce1 O1 C1 C1 -3.7(3) . . . 3_666 ?
Ce1 O2 C1 O1 176.21(19) 3_666 . . . ?
Ce1 O2 C1 C1 -4.0(3) 3_666 . . 3_666 ?
Si1 O4 C14 C15 -89.6(3) . . . . ?
Si1 O4 C14 C16 31.5(3) . . . . ?
Si1 O4 C14 C17 151.57(19) . . . . ?
Si1 O5 C18 C19 -94.0(3) . . . . ?
Si1 O5 C18 C20 150.2(3) . . . . ?
Si1 O5 C18 C21 26.6(4) . . . . ?
Si1 C9 C10 C11 178.17(18) . . . . ?
Si2 O7 C28 C29 12.2(3) . . . . ?
Si2 O7 C28 C30 -110.4(3) . . . . ?
Si2 O7 C28 C31 132.2(2) . . . . ?
Si2 O8 C32 C33 164.65(19) . . . . ?
Si2 O8 C32 C34 45.0(3) . . . . ?
Si2 O8 C32 C35 -76.9(3) . . . . ?
Si3 O10 C42 C43 -51.2(3) . . . . ?
Si3 O10 C42 C44 -169.95(17) . . . . ?
Si3 O10 C42 C45 72.3(3) . . . . ?
Si3 O11 C46 C47 -83.6(3) . . . . ?
Si3 O11 C46 C48 39.2(3) . . . . ?
Si3 O11 C46 C49 157.9(2) . . . . ?
O3 Si1 O4 C14 44.2(2) . . . . ?
O3 Si1 O5 C18 31.5(3) . . . . ?
O3 Si1 C9 C8 30.4(2) . . . . ?
O3 Si1 C9 C10 -146.90(16) . . . . ?
O4 Si1 O5 C18 158.0(2) . . . . ?
O4 Si1 C9 C8 -93.67(19) . . . . ?
O4 Si1 C9 C10 89.02(18) . . . . ?
O5 Si1 O4 C14 -81.9(2) . . . . ?
O5 Si1 C9 C8 155.79(18) . . . . ?
O5 Si1 C9 C10 -21.52(19) . . . . ?
O6 Si2 O7 C28 54.9(2) . . . . ?
O6 Si2 O8 C32 27.4(2) . . . . ?
O6 Si2 C27 C22 36.9(2) . . . . ?
O6 Si2 C27 C26 -143.24(15) . . . . ?
O7 Si2 O6 Ce1 122.6(3) . . . . ?
O7 Si2 O8 C32 155.45(19) . . . . ?
O7 Si2 C27 C22 -87.39(18) . . . . ?
O7 Si2 C27 C26 92.44(17) . . . . ?
O8 Si2 O6 Ce1 -115.0(3) . . . . ?
O8 Si2 O7 C28 -72.1(2) . . . . ?
O8 Si2 C27 C22 162.75(17) . . . . ?
O8 Si2 C27 C26 -17.42(18) . . . . ?
O9 Si3 O10 C42 55.3(2) . . . . ?
O9 Si3 O11 C46 28.5(2) . . . . ?
O9 Si3 C41 C36 31.7(2) . . . . ?
O9 Si3 C41 C40 -142.16(16) . . . . ?
O10 Si3 O9 Ce1 74.5(6) . . . . ?
O10 Si3 O11 C46 155.43(19) . . . . ?
O10 Si3 C41 C36 -93.02(18) . . . . ?
O10 Si3 C41 C40 93.10(17) . . . . ?
O11 Si3 O9 Ce1 -163.7(5) . . . . ?
O11 Si3 O10 C42 -70.35(19) . . . . ?
O11 Si3 C41 C36 155.44(17) . . . . ?
O11 Si3 C41 C40 -18.45(18) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C2 C3 C4 C22 176.56(19) . . . . ?
C2 C8 C9 Si1 -1.4(3) . . . . ?
C2 C8 C9 C10 175.95(19) . . . . ?
C2 C8 C13 C12 -176.4(2) . . . . ?
C3 C2 C7 C6 0.7(3) . . . . ?
C3 C2 C8 C9 -121.7(2) . . . . ?
C3 C2 C8 C13 56.1(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C3 C4 C22 C23 -124.8(2) . . . . ?
C3 C4 C22 C27 55.7(3) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C6 C36 176.53(18) . . . . ?
C4 C22 C23 C24 -178.60(19) . . . . ?
C4 C22 C27 Si2 -1.5(3) . . . . ?
C4 C22 C27 C26 178.62(18) . . . . ?
C5 C4 C22 C23 50.8(3) . . . . ?
C5 C4 C22 C27 -128.7(2) . . . . ?
C5 C6 C7 C2 -0.3(3) . . . . ?
C5 C6 C36 C37 -131.6(2) . . . . ?
C5 C6 C36 C41 47.9(3) . . . . ?
C6 C36 C37 C38 178.74(19) . . . . ?
C6 C36 C41 Si3 7.8(3) . . . . ?
C6 C36 C41 C40 -178.25(18) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C7 C2 C8 C9 60.9(3) . . . . ?
C7 C2 C8 C13 -121.3(2) . . . . ?
C7 C6 C36 C37 44.6(3) . . . . ?
C7 C6 C36 C41 -135.8(2) . . . . ?
C8 C2 C3 C4 -178.53(18) . . . . ?
C8 C2 C7 C6 178.16(18) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 Si1 O4 C14 166.61(19) . . . . ?
C9 Si1 O5 C18 -92.5(2) . . . . ?
C9 C8 C13 C12 1.5(3) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C11 C12 C13 C8 0.1(4) . . . . ?
C13 C8 C9 Si1 -179.11(17) . . . . ?
C13 C8 C9 C10 -1.8(3) . . . . ?
C22 C4 C5 C6 -176.28(18) . . . . ?
C22 C23 C24 C25 -0.6(3) . . . . ?
C23 C22 C27 Si2 178.95(15) . . . . ?
C23 C22 C27 C26 -0.9(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 Si2 -179.32(16) . . . . ?
C25 C26 C27 C22 0.5(3) . . . . ?
C27 Si2 O6 Ce1 6.8(3) . . . . ?
C27 Si2 O7 C28 176.7(2) . . . . ?
C27 Si2 O8 C32 -97.5(2) . . . . ?
C27 C22 C23 C24 0.9(3) . . . . ?
C36 C6 C7 C2 -176.64(18) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
C37 C36 C41 Si3 -172.65(15) . . . . ?
C37 C36 C41 C40 1.3(3) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C38 C39 C40 C41 -0.9(4) . . . . ?
C39 C40 C41 Si3 174.02(18) . . . . ?
C39 C40 C41 C36 -0.4(3) . . . . ?
C41 Si3 O9 Ce1 -43.9(6) . . . . ?
C41 Si3 O10 C42 177.55(18) . . . . ?
C41 Si3 O11 C46 -94.0(2) . . . . ?
C41 C36 C37 C38 -0.8(3) . . . . ?
K1 O12 C51 C50 63.8(2) . . . . ?
K1 O12 C52 C53 -45.5(3) . . . . ?
K1 O13 C53 C52 -53.8(2) . . . . ?
K1 O13 C54 C55 56.1(3) . . . . ?
K1 O14 C57 C56 57.3(3) . . . . ?
K1 O14 C58 C59 -45.6(4) . . . . ?
K1 O15 C59 C58 -53.3(3) . . . . ?
K1 O15 C60 C61 56.0(3) . . . . ?
K1 O16 C63 C62 59.0(3) . . . . ?
K1 O16 C64 C65 -44.5(3) . . . . ?
K1 O17 C65 C64 -52.1(3) . . . . ?
K1 O17 C66 C67 57.8(3) . . . . ?
K1 N1 C55 C54 41.5(3) . . . . ?
K1 N1 C56 C57 38.1(3) . . . . ?
K1 N1 C62 C63 38.1(3) . . . . ?
K1 N2 C50 C51 36.7(3) . . . . ?
K1 N2 C61 C60 41.5(3) . . . . ?
K1 N2 C67 C66 41.1(3) . . . . ?
O12 C52 C53 O13 67.4(3) . . . . ?
O13 C54 C55 N1 -67.4(3) . . . . ?
O14 C58 C59 O15 66.1(4) . . . . ?
O15 C60 C61 N2 -66.2(4) . . . . ?
O16 C64 C65 O17 65.3(3) . . . . ?
O17 C66 C67 N2 -68.0(4) . . . . ?
N1 C56 C57 O14 -65.0(4) . . . . ?
N1 C62 C63 O16 -65.9(3) . . . . ?
N2 C50 C51 O12 -69.8(3) . . . . ?
C50 N2 C61 C60 160.1(3) . . . . ?
C50 N2 C67 C66 -77.3(3) . . . . ?
C51 O12 C52 C53 -175.0(2) . . . . ?
C52 O12 C51 C50 -165.0(2) . . . . ?
C53 O13 C54 C55 -175.3(2) . . . . ?
C54 O13 C53 C52 175.8(2) . . . . ?
C55 N1 C56 C57 -80.8(3) . . . . ?
C55 N1 C62 C63 157.2(2) . . . . ?
C56 N1 C55 C54 160.4(3) . . . . ?
C56 N1 C62 C63 -81.0(3) . . . . ?
C57 O14 C58 C59 176.2(3) . . . . ?
C58 O14 C57 C56 -164.1(3) . . . . ?
C59 O15 C60 C61 -173.1(3) . . . . ?
C60 O15 C59 C58 173.5(3) . . . . ?
C61 N2 C50 C51 -83.0(3) . . . . ?
C61 N2 C67 C66 161.2(3) . . . . ?
C62 N1 C55 C54 -78.0(3) . . . . ?
C62 N1 C56 C57 157.7(3) . . . . ?
C63 O16 C64 C65 179.9(2) . . . . ?
C64 O16 C63 C62 -165.2(2) . . . . ?
C65 O17 C66 C67 -171.9(3) . . . . ?
C66 O17 C65 C64 176.1(3) . . . . ?
C67 N2 C50 C51 155.3(3) . . . . ?
C67 N2 C61 C60 -77.8(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 574 electrons were 
found in a volume of 2476Å³ in 1 void per unit cell. 
This is consistent with the presence of 
7.2[C4H8O] per Asymmetric Unit 
which account for 576 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 0.500 0.000 1238.4 287.1 '7.2 THF'
2 0.500 0.000 0.500 1238.4 287.1 '7.2 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-10-17
_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 1.466
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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_ah539a
_database_code_depnum_ccdc_archive 'CCDC 2239283'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H186 K8 O24 Si6'
_chemical_formula_sum            'C120 H186 K8 O24 Si6'
_chemical_formula_weight         2494.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C136 H218 O28 Si6 K8'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.21058(19)
_cell_length_b                   18.42416(15)
_cell_length_c                   29.16367(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.1608(7)
_cell_angle_gamma                90
_cell_volume                     15536.37(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27208
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.9150
_cell_measurement_theta_min      3.9820
_shelx_estimated_absorpt_T_max   0.583
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.277
_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            'translucent dark black'
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 0 0.1452
-14 -4 13 0.1360
-1 -1 -2 0.2036
-2 -2 -1 0.1535
-2 -1 2 0.1344
-11 -7 12 0.1359
-6 -10 -6 0.1430
3 -5 -17 0.1955
-1 2 2 0.0947
0 -1 0 0.1581
1 -2 -2 0.1246
0 -2 1 0.1811
0 -1 2 0.2110
3 -1 18 0.1965
17 -4 -7 0.1086
17 -4 -9 0.1000
-11 3 -13 0.2467
5 -1 -19 0.1996
16 6 0 0.0573
17 5 -6 0.0816
2 1 2 0.1141
6 10 7 0.0783
2 2 -1 0.1088
11 7 -12 0.1309
-3 12 0 0.1221
2 9 -13 0.1687
-12 9 6 0.1082
-2 1 2 0.1178
-1 1 -1 0.1955
-2 5 -17 0.2231
-19 1 3 0.1472
-18 -4 2 0.1438

_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.211
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 -1.0000 -0.0000 -0.1157 0.0693 0.0128
-14.0946 -4.1890 12.6845 -0.5662 0.3456 0.7483
-1.0001 -1.0000 -2.0000 -0.1010 0.0558 -0.0977
-2.0000 -2.0000 -1.0001 -0.1960 0.0585 -0.0444
-1.9999 -1.0000 2.0000 -0.1117 0.0339 0.1134
-10.5818 -7.2467 12.1299 -0.7410 0.0964 0.6645
-6.4838 -10.3813 -5.8223 -0.9455 0.1243 -0.3009
2.6571 -4.6366 -17.4498 -0.3480 0.0466 -0.9363
-0.9999 2.0001 2.0001 0.1419 0.0705 0.1244
0.0000 -1.0000 -0.0001 -0.0783 -0.0285 -0.0069
0.9999 -2.0001 -2.0001 -0.1419 -0.0705 -0.1244
0.0001 -2.0000 0.9999 -0.1546 -0.0747 0.0364
0.0001 -1.0000 1.9999 -0.0743 -0.0639 0.0937
2.9689 -1.3182 17.9676 -0.0120 -0.5007 0.8655
17.1489 -4.1979 -6.9894 -0.0220 -0.8348 -0.5501
16.6428 -4.0124 -8.7825 -0.0205 -0.7730 -0.6340
-10.8544 3.1938 -12.9797 0.0213 0.8516 -0.5237
5.4953 -0.8386 -18.6678 -0.0001 0.0376 -0.9993
15.9711 6.2607 0.1160 0.7889 -0.6048 -0.1085
16.5423 5.3648 -5.9840 0.7173 -0.5504 -0.4272
2.0001 1.0000 2.0000 0.1197 -0.1047 0.0878
5.7400 10.1614 7.2740 0.9173 -0.1198 0.3798
1.9999 2.0000 -0.9999 0.1920 -0.0231 -0.0562
10.6308 7.4308 -11.7706 0.7571 -0.0999 -0.6456
-3.0002 12.0002 0.0007 0.8834 0.4888 0.1129
1.9991 9.0001 -12.9995 0.7161 0.3888 -0.6114
-11.9997 9.0002 6.0005 0.4922 0.7373 0.4828
-1.9999 1.0000 2.0001 0.0449 0.0909 0.1273
-1.0001 1.0000 -0.9999 0.0576 0.0951 -0.0335
-1.7732 4.9549 -16.7116 0.3215 0.5237 -0.7889
-18.8932 1.0049 2.6524 -0.2693 0.9059 0.3270
-17.9759 -3.7884 2.0720 -0.6285 0.7346 0.2555

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50880
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.035
_diffrn_reflns_theta_min         3.057
_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 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -59.00   1.00    1.50    --  -40.66 147.00  44.00   25
  2  ω   -112.00 -87.00   1.00    1.50    --  -40.66-147.00  -4.00   25
  3  ω    -86.00 -13.00   1.00    1.50    --  -40.66 124.00-120.00   73
  4  ω     60.00  85.00   1.00    1.50    --   40.66-124.00 160.00   25
  5  ω     52.00  77.00   1.00    6.00    --  112.00-124.00 160.00   25
  6  ω    102.00 127.00   1.00    6.00    --  112.00 147.00  44.00   25
  7  ω    114.00 139.00   1.00    6.00    --  112.00 124.00-120.00   25
  8  ω     74.00 128.00   1.00    6.00    --  112.00-147.00  -4.00   54
  9  ω   -112.00 -14.00   1.00    1.50    --  -40.66 -57.00 -30.00   98
 10  ω    -29.00  63.00   1.00    1.50    --   40.66 -38.00  90.00   92
 11  ω     45.00  84.00   1.00    6.00    --  112.00 -77.00 -30.00   39
 12  ω     97.00 124.00   1.00    6.00    --  112.00  61.00  60.00   27
 13  ω     47.00 100.00   1.00    6.00    --  112.00-111.00-120.00   53
 14  ω     42.00 118.00   1.00    6.00    --  112.00 -45.00   0.00   76
 15  ω     61.00 142.00   1.00    6.00    --  112.00 178.00   0.00   81
 16  ω    116.00 178.00   1.00    6.00    --  112.00  77.00   0.00   62
 17  ω     66.00 103.00   1.00    6.00    --  112.00-111.00-180.00   37
 18  ω     55.00  81.00   1.00    6.00    --  112.00 -94.00-180.00   26
 19  ω    111.00 177.00   1.00    6.00    --  112.00  45.00 -90.00   66
 20  ω     67.00 108.00   1.00    6.00    --  112.00-111.00 150.00   41
 21  ω    106.00 155.00   1.00    6.00    --  112.00  77.00 120.00   49
 22  ω     64.00 109.00   1.00    6.00    --  112.00-111.00-150.00   45
 23  ω    103.00 178.00   1.00    6.00    --  112.00  77.00 -30.00   75
;
_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      0.0186949000
_diffrn_orient_matrix_UB_12      0.0782879000
_diffrn_orient_matrix_UB_13      0.0019891000
_diffrn_orient_matrix_UB_21      -0.0489145000
_diffrn_orient_matrix_UB_22      0.0285033000
_diffrn_orient_matrix_UB_23      -0.0176940000
_diffrn_orient_matrix_UB_31      -0.0098745000
_diffrn_orient_matrix_UB_32      0.0069343000
_diffrn_orient_matrix_UB_33      0.0503119000
_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                14602
_reflns_number_total             16032
_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 1.171.42.80a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.036
_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     827
_refine_ls_number_reflns         16032
_refine_ls_number_restraints     329
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0301
_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)+(0.0469P)²+4.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0840
_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
 C56-C52 \\sim C53-C52 \\sim C54-C53 \\sim C57-C56 \\sim C55-C54 \\sim C57-C55
\\sim C64-C63 \\sim C61-C60
 \\sim C60-C59 \\sim C63-C62 \\sim C59-C58 \\sim C62-C58
 with sigma of 0.02
 O10-C52 \\sim O10-C55 \\sim O11-C58 \\sim O11-C64 \\sim O11-C61
 with sigma of 0.02
 C70-C67 \\sim C69-C68 \\sim C69-C66 \\sim C70-C66 \\sim C66-C65
 with sigma of 0.02
 O12-C67 \\sim O12-C68 \\sim O12-C65
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O10 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
O11 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
O12 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=FVAR(1)
 Sof(H58C)=Sof(H58D)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=
 Sof(C64)=Sof(H64A)=Sof(H64B)=1-FVAR(2)
 Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=FVAR(2)
 Sof(H52C)=Sof(H52D)=Sof(H55C)=Sof(H55D)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=1-FVAR(3)
 Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H55A)=Sof(H55B)=FVAR(3)
 Sof(H66C)=Sof(H66D)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 1-FVAR(4)
 Sof(H66A)=Sof(H66B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C52(H52C,H52D), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C55(H55C,H55D), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
 C58(H58C,H58D), C59(H59A,H59B), C60(H60A,H60B), 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)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C23(H23),
 C24(H24), C25(H25), C26(H26), C40(H40), C41(H41), C42(H42), C43(H43)
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), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
K1 K 0.34830(2) 0.24093(2) 0.49814(2) 0.03112(6) Uani 1 1 d . . . . .
K2 K 0.24858(2) 0.11118(2) 0.45605(2) 0.03184(6) Uani 1 1 d . . . . .
K3 K 0.21909(2) 0.29815(2) 0.40399(2) 0.03087(6) Uani 1 1 d . . . . .
K4 K 0.35915(2) 0.55303(2) 0.41891(2) 0.04287(7) Uani 1 1 d . . . . .
Si1 Si 0.36735(2) 0.37114(2) 0.59678(2) 0.02953(7) Uani 1 1 d . . . . .
Si2 Si 0.32883(2) 0.22165(2) 0.38024(2) 0.02864(7) Uani 1 1 d . . . . .
Si3 Si 0.17122(2) 0.45104(2) 0.44135(2) 0.02786(7) Uani 1 1 d . . . . .
O1 O 0.33013(3) 0.31566(5) 0.57387(3) 0.03076(17) Uani 1 1 d . . . . .
O2 O 0.34179(3) 0.44829(5) 0.60822(3) 0.03384(18) Uani 1 1 d . . . . .
O3 O 0.39703(3) 0.34899(5) 0.64733(3) 0.0393(2) Uani 1 1 d . . . . .
O4 O 0.29477(3) 0.21534(5) 0.41720(3) 0.02964(16) Uani 1 1 d . . . . .
O5 O 0.38287(3) 0.22160(5) 0.40713(3) 0.03622(19) Uani 1 1 d . . . . .
O6 O 0.32831(3) 0.15532(5) 0.34218(3) 0.0390(2) Uani 1 1 d . . . . .
O7 O 0.18577(3) 0.37929(5) 0.46893(3) 0.02953(16) Uani 1 1 d . . . . .
O8 O 0.17325(3) 0.43445(5) 0.38533(3) 0.03180(17) Uani 1 1 d . . . . .
O9 O 0.11744(3) 0.47936(5) 0.44019(3) 0.0387(2) Uani 1 1 d . . . . .
O10 O 0.30273(5) 0.64200(8) 0.36655(4) 0.0631(3) Uani 1 1 d D U . . .
O11 O 0.39249(5) 0.67605(8) 0.45648(5) 0.0723(4) Uani 1 1 d D U . . .
O12 O 0.41276(5) 0.53255(8) 0.35320(4) 0.0642(3) Uani 1 1 d D U . . .
C1 C 0.36448(4) 0.41534(7) 0.48262(4) 0.0293(2) Uani 1 1 d . . . . .
C2 C 0.35764(4) 0.38375(7) 0.43784(4) 0.0303(2) Uani 1 1 d . . . . .
H2 H 0.380614 0.353132 0.428134 0.036 Uiso 1 1 calc R U . . .
C3 C 0.31603(4) 0.39837(6) 0.40757(4) 0.0293(2) Uani 1 1 d . . . . .
C4 C 0.28229(4) 0.44175(6) 0.42234(4) 0.0293(2) Uani 1 1 d . . . . .
H4 H 0.254181 0.449260 0.402154 0.035 Uiso 1 1 calc R U . . .
C5 C 0.28825(4) 0.47572(6) 0.46695(4) 0.0286(2) Uani 1 1 d . . . . .
C6 C 0.33084(4) 0.46043(7) 0.49633(4) 0.0297(2) Uani 1 1 d . . . . .
H6 H 0.336218 0.481927 0.526214 0.036 Uiso 1 1 calc R U . . .
C7 C 0.41001(4) 0.40591(7) 0.51246(4) 0.0322(2) Uani 1 1 d . . . . .
C8 C 0.41531(4) 0.38987(7) 0.56050(4) 0.0328(2) Uani 1 1 d . . . . .
C9 C 0.46114(5) 0.38506(9) 0.58343(5) 0.0436(3) Uani 1 1 d . . . . .
H9 H 0.465821 0.374325 0.615616 0.052 Uiso 1 1 calc R U . . .
C10 C 0.49960(5) 0.39521(10) 0.56139(6) 0.0525(4) Uani 1 1 d . . . . .
H10 H 0.529782 0.391667 0.578343 0.063 Uiso 1 1 calc R U . . .
C11 C 0.49381(5) 0.41050(10) 0.51469(6) 0.0529(4) Uani 1 1 d . . . . .
H11 H 0.519903 0.417769 0.499147 0.064 Uiso 1 1 calc R U . . .
C12 C 0.44941(5) 0.41513(9) 0.49064(5) 0.0443(3) Uani 1 1 d . . . . .
H12 H 0.445555 0.424874 0.458337 0.053 Uiso 1 1 calc R U . . .
C13 C 0.35797(5) 0.51273(8) 0.63349(4) 0.0408(3) Uani 1 1 d . . . . .
C14 C 0.31589(6) 0.56172(9) 0.63242(6) 0.0533(4) Uani 1 1 d . . . . .
H14A H 0.293065 0.538318 0.649139 0.080 Uiso 1 1 calc R U . . .
H14B H 0.302186 0.570228 0.600206 0.080 Uiso 1 1 calc R U . . .
H14C H 0.325303 0.608166 0.647213 0.080 Uiso 1 1 calc R U . . .
C15 C 0.37644(8) 0.49526(10) 0.68386(5) 0.0627(5) Uani 1 1 d . . . . .
H15A H 0.383002 0.540534 0.701185 0.094 Uiso 1 1 calc R U . . .
H15B H 0.404907 0.466723 0.685190 0.094 Uiso 1 1 calc R U . . .
H15C H 0.353258 0.467289 0.697563 0.094 Uiso 1 1 calc R U . . .
C16 C 0.39465(7) 0.55045(10) 0.61014(7) 0.0607(4) Uani 1 1 d . . . . .
H16A H 0.382336 0.560439 0.577723 0.091 Uiso 1 1 calc R U . . .
H16B H 0.421888 0.519063 0.611456 0.091 Uiso 1 1 calc R U . . .
H16C H 0.403404 0.596207 0.626152 0.091 Uiso 1 1 calc R U . . .
C17 C 0.40499(5) 0.28493(8) 0.67438(5) 0.0428(3) Uani 1 1 d . . . . .
C18 C 0.36407(7) 0.27395(10) 0.70094(5) 0.0576(4) Uani 1 1 d . . . . .
H18A H 0.335928 0.265596 0.678964 0.086 Uiso 1 1 calc R U . . .
H18B H 0.360075 0.317333 0.719407 0.086 Uiso 1 1 calc R U . . .
H18C H 0.369934 0.231868 0.721488 0.086 Uiso 1 1 calc R U . . .
C19 C 0.44876(7) 0.29953(10) 0.70842(6) 0.0633(5) Uani 1 1 d . . . . .
H19A H 0.444459 0.343363 0.726368 0.095 Uiso 1 1 calc R U . . .
H19B H 0.474950 0.306491 0.691274 0.095 Uiso 1 1 calc R U . . .
H19C H 0.454963 0.258119 0.729477 0.095 Uiso 1 1 calc R U . . .
C20 C 0.41224(6) 0.21988(9) 0.64420(6) 0.0542(4) Uani 1 1 d . . . . .
H20A H 0.383561 0.209601 0.623430 0.081 Uiso 1 1 calc R U . . .
H20B H 0.420813 0.177539 0.663895 0.081 Uiso 1 1 calc R U . . .
H20C H 0.437015 0.230546 0.625804 0.081 Uiso 1 1 calc R U . . .
C21 C 0.31169(4) 0.37693(7) 0.35763(4) 0.0312(2) Uani 1 1 d . . . . .
C22 C 0.31819(4) 0.30547(7) 0.34200(4) 0.0306(2) Uani 1 1 d . . . . .
C23 C 0.31462(5) 0.29552(8) 0.29361(4) 0.0387(3) Uani 1 1 d . . . . .
H23 H 0.318332 0.247972 0.282091 0.046 Uiso 1 1 calc R U . . .
C24 C 0.30593(5) 0.35202(9) 0.26211(4) 0.0448(3) Uani 1 1 d . . . . .
H24 H 0.304108 0.342960 0.229833 0.054 Uiso 1 1 calc R U . . .
C25 C 0.29993(6) 0.42171(9) 0.27804(5) 0.0469(3) Uani 1 1 d . . . . .
H25 H 0.294000 0.460866 0.256832 0.056 Uiso 1 1 calc R U . . .
C26 C 0.30268(5) 0.43370(8) 0.32540(4) 0.0416(3) Uani 1 1 d . . . . .
H26 H 0.298356 0.481475 0.336272 0.050 Uiso 1 1 calc R U . . .
C27 C 0.42652(5) 0.21156(9) 0.39040(5) 0.0435(3) Uani 1 1 d . . . . .
C28 C 0.46300(13) 0.2559(6) 0.4238(2) 0.0687(18) Uani 0.589(14) 1 d . . P A 1
H28A H 0.462111 0.240464 0.455839 0.103 Uiso 0.589(14) 1 calc R U P A 1
H28B H 0.455746 0.307769 0.420825 0.103 Uiso 0.589(14) 1 calc R U P A 1
H28C H 0.493958 0.247201 0.415690 0.103 Uiso 0.589(14) 1 calc R U P A 1
C29 C 0.4386(3) 0.1354(4) 0.3905(3) 0.0588(15) Uani 0.589(14) 1 d . . P A 1
H29A H 0.468699 0.129703 0.379806 0.088 Uiso 0.589(14) 1 calc R U P A 1
H29B H 0.415018 0.108923 0.369693 0.088 Uiso 0.589(14) 1 calc R U P A 1
H29C H 0.440137 0.116073 0.421953 0.088 Uiso 0.589(14) 1 calc R U P A 1
C30 C 0.4264(3) 0.2446(5) 0.3411(3) 0.0528(13) Uani 0.589(14) 1 d . . P A 1
H30A H 0.416609 0.295452 0.341181 0.079 Uiso 0.589(14) 1 calc R U P A 1
H30B H 0.404866 0.217263 0.318638 0.079 Uiso 0.589(14) 1 calc R U P A 1
H30C H 0.457577 0.241735 0.332527 0.079 Uiso 0.589(14) 1 calc R U P A 1
C31 C 0.46116(19) 0.2144(7) 0.4335(3) 0.066(2) Uani 0.411(14) 1 d . . P A 2
H31A H 0.492353 0.208322 0.425341 0.099 Uiso 0.411(14) 1 calc R U P A 2
H31B H 0.454783 0.175439 0.454527 0.099 Uiso 0.411(14) 1 calc R U P A 2
H31C H 0.459021 0.261454 0.448751 0.099 Uiso 0.411(14) 1 calc R U P A 2
C32 C 0.4300(3) 0.1295(6) 0.3721(4) 0.0593(19) Uani 0.411(14) 1 d . . P A 2
H32A H 0.461759 0.119535 0.366832 0.089 Uiso 0.411(14) 1 calc R U P A 2
H32B H 0.408959 0.123394 0.343053 0.089 Uiso 0.411(14) 1 calc R U P A 2
H32C H 0.421298 0.095694 0.395358 0.089 Uiso 0.411(14) 1 calc R U P A 2
C33 C 0.4316(5) 0.2624(8) 0.3547(6) 0.078(4) Uani 0.411(14) 1 d . . P A 2
H33A H 0.430749 0.311838 0.366965 0.117 Uiso 0.411(14) 1 calc R U P A 2
H33B H 0.406242 0.256117 0.329106 0.117 Uiso 0.411(14) 1 calc R U P A 2
H33C H 0.461190 0.254297 0.343386 0.117 Uiso 0.411(14) 1 calc R U P A 2
C34 C 0.29796(5) 0.09673(9) 0.32857(5) 0.0463(3) Uani 1 1 d . . . . .
C35 C 0.30807(7) 0.03634(10) 0.36411(8) 0.0682(5) Uani 1 1 d . . . . .
H35A H 0.303190 0.054318 0.394670 0.102 Uiso 1 1 calc R U . . .
H35B H 0.340232 0.020472 0.365220 0.102 Uiso 1 1 calc R U . . .
H35C H 0.287310 -0.004678 0.355342 0.102 Uiso 1 1 calc R U . . .
C36 C 0.30991(8) 0.07277(14) 0.28135(7) 0.0780(6) Uani 1 1 d . . . . .
H36A H 0.342942 0.061221 0.284204 0.117 Uiso 1 1 calc R U . . .
H36B H 0.302685 0.112107 0.258868 0.117 Uiso 1 1 calc R U . . .
H36C H 0.291745 0.029679 0.270798 0.117 Uiso 1 1 calc R U . . .
C37 C 0.24776(6) 0.12145(10) 0.32332(6) 0.0552(4) Uani 1 1 d . . . . .
H37A H 0.240042 0.136126 0.353602 0.083 Uiso 1 1 calc R U . . .
H37B H 0.227551 0.081431 0.311036 0.083 Uiso 1 1 calc R U . . .
H37C H 0.243365 0.162709 0.301937 0.083 Uiso 1 1 calc R U . . .
C38 C 0.25678(4) 0.53161(7) 0.47885(4) 0.0299(2) Uani 1 1 d . . . . .
C39 C 0.20762(4) 0.53240(7) 0.46346(4) 0.0312(2) Uani 1 1 d . . . . .
C40 C 0.18377(5) 0.59561(7) 0.47235(5) 0.0400(3) Uani 1 1 d . . . . .
H40 H 0.151632 0.598004 0.461172 0.048 Uiso 1 1 calc R U . . .
C41 C 0.20416(5) 0.65513(8) 0.49654(6) 0.0475(3) Uani 1 1 d . . . . .
H41 H 0.186538 0.697286 0.500869 0.057 Uiso 1 1 calc R U . . .
C42 C 0.25088(5) 0.65161(8) 0.51425(5) 0.0445(3) Uani 1 1 d . . . . .
H42 H 0.265194 0.690561 0.532227 0.053 Uiso 1 1 calc R U . . .
C43 C 0.27632(5) 0.59157(7) 0.50565(4) 0.0370(3) Uani 1 1 d . . . . .
H43 H 0.308183 0.590014 0.518067 0.044 Uiso 1 1 calc R U . . .
C44 C 0.15975(5) 0.47619(8) 0.34382(4) 0.0394(3) Uani 1 1 d . . . . .
C45 C 0.18645(6) 0.54738(8) 0.34559(5) 0.0467(3) Uani 1 1 d . . . . .
H45A H 0.176392 0.575353 0.317377 0.070 Uiso 1 1 calc R U . . .
H45B H 0.219617 0.537153 0.347857 0.070 Uiso 1 1 calc R U . . .
H45C H 0.180517 0.575436 0.372685 0.070 Uiso 1 1 calc R U . . .
C46 C 0.10793(6) 0.49254(12) 0.33713(6) 0.0618(5) Uani 1 1 d . . . . .
H46A H 0.101048 0.526152 0.361291 0.093 Uiso 1 1 calc R U . . .
H46B H 0.090672 0.447324 0.339192 0.093 Uiso 1 1 calc R U . . .
H46C H 0.098843 0.514637 0.306632 0.093 Uiso 1 1 calc R U . . .
C47 C 0.17201(7) 0.42843(9) 0.30466(5) 0.0540(4) Uani 1 1 d . . . . .
H47A H 0.163287 0.453228 0.274980 0.081 Uiso 1 1 calc R U . . .
H47B H 0.155270 0.382321 0.304522 0.081 Uiso 1 1 calc R U . . .
H47C H 0.205374 0.419035 0.309307 0.081 Uiso 1 1 calc R U . . .
C48 C 0.08191(4) 0.47229(8) 0.46814(5) 0.0405(3) Uani 1 1 d . . . . .
C49 C 0.10106(7) 0.48289(13) 0.51870(6) 0.0682(5) Uani 1 1 d . . . . .
H49A H 0.075525 0.484302 0.537145 0.102 Uiso 1 1 calc R U . . .
H49B H 0.118261 0.528672 0.522481 0.102 Uiso 1 1 calc R U . . .
H49C H 0.121796 0.442550 0.529207 0.102 Uiso 1 1 calc R U . . .
C50 C 0.05961(6) 0.39803(10) 0.46033(9) 0.0711(6) Uani 1 1 d . . . . .
H50A H 0.082093 0.360431 0.471788 0.107 Uiso 1 1 calc R U . . .
H50B H 0.049531 0.390781 0.427143 0.107 Uiso 1 1 calc R U . . .
H50C H 0.032827 0.394951 0.477016 0.107 Uiso 1 1 calc R U . . .
C51 C 0.04644(5) 0.53054(10) 0.45150(7) 0.0572(4) Uani 1 1 d . . . . .
H51A H 0.020292 0.527098 0.469047 0.086 Uiso 1 1 calc R U . . .
H51B H 0.035425 0.523477 0.418465 0.086 Uiso 1 1 calc R U . . .
H51C H 0.060770 0.578553 0.456260 0.086 Uiso 1 1 calc R U . . .
C52 C 0.27531(7) 0.69035(12) 0.39007(7) 0.0650(4) Uani 1 1 d D U . . .
H52A H 0.295033 0.718641 0.414100 0.078 Uiso 0.345(11) 1 calc R U P B 1
H52B H 0.252095 0.663128 0.404849 0.078 Uiso 0.345(11) 1 calc R U P B 1
H52C H 0.291049 0.701118 0.421677 0.078 Uiso 0.655(11) 1 calc R U P B 2
H52D H 0.244721 0.668642 0.392399 0.078 Uiso 0.655(11) 1 calc R U P B 2
C53 C 0.2522(4) 0.7393(8) 0.3524(4) 0.089(3) Uani 0.345(11) 1 d D U P B 1
H53A H 0.245496 0.787655 0.364760 0.106 Uiso 0.345(11) 1 calc R U P B 1
H53B H 0.223118 0.717736 0.336611 0.106 Uiso 0.345(11) 1 calc R U P B 1
C54 C 0.2892(4) 0.7439(5) 0.3200(4) 0.091(3) Uani 0.345(11) 1 d D U P B 1
H54A H 0.276321 0.761591 0.288791 0.109 Uiso 0.345(11) 1 calc R U P B 1
H54B H 0.315714 0.774476 0.333028 0.109 Uiso 0.345(11) 1 calc R U P B 1
C55 C 0.30161(9) 0.66479(15) 0.31984(7) 0.0824(7) Uani 1 1 d D U . . .
H55A H 0.278134 0.637111 0.299043 0.099 Uiso 0.345(11) 1 calc R U P B 1
H55B H 0.332162 0.657894 0.309501 0.099 Uiso 0.345(11) 1 calc R U P B 1
H55C H 0.291167 0.624530 0.298400 0.099 Uiso 0.655(11) 1 calc R U P B 2
H55D H 0.332797 0.680199 0.314209 0.099 Uiso 0.655(11) 1 calc R U P B 2
C56 C 0.2699(2) 0.7596(3) 0.36063(17) 0.0760(13) Uani 0.655(11) 1 d D U P B 2
H56A H 0.240845 0.785553 0.363805 0.091 Uiso 0.655(11) 1 calc R U P B 2
H56B H 0.296484 0.792830 0.368403 0.091 Uiso 0.655(11) 1 calc R U P B 2
C57 C 0.2687(3) 0.7266(3) 0.31241(16) 0.0870(16) Uani 0.655(11) 1 d D U P B 2
H57A H 0.237243 0.709496 0.300112 0.104 Uiso 0.655(11) 1 calc R U P B 2
H57B H 0.278854 0.762300 0.290565 0.104 Uiso 0.655(11) 1 calc R U P B 2
C58 C 0.39909(9) 0.69852(13) 0.50392(9) 0.0858(7) Uani 1 1 d D U . . .
H58A H 0.418071 0.663343 0.524057 0.103 Uiso 0.387(7) 1 calc R U P C 1
H58B H 0.369282 0.706208 0.515660 0.103 Uiso 0.387(7) 1 calc R U P C 1
H58C H 0.421153 0.665478 0.522481 0.103 Uiso 0.613(7) 1 calc R U P C 2
H58D H 0.369305 0.696429 0.516374 0.103 Uiso 0.613(7) 1 calc R U P C 2
C59 C 0.4246(6) 0.7693(7) 0.4997(5) 0.114(4) Uani 0.387(7) 1 d D U P C 1
H59A H 0.458238 0.760608 0.501643 0.136 Uiso 0.387(7) 1 calc R U P C 1
H59B H 0.419134 0.803240 0.524660 0.136 Uiso 0.387(7) 1 calc R U P C 1
C60 C 0.4050(3) 0.8003(3) 0.4521(3) 0.085(2) Uani 0.387(7) 1 d D U P C 1
H60A H 0.372828 0.817860 0.450848 0.102 Uiso 0.387(7) 1 calc R U P C 1
H60B H 0.424760 0.838932 0.441763 0.102 Uiso 0.387(7) 1 calc R U P C 1
C61 C 0.4081(7) 0.7296(6) 0.4261(5) 0.079(3) Uani 0.387(7) 1 d D U P C 1
H61A H 0.387917 0.730554 0.395842 0.095 Uiso 0.387(7) 1 calc R U P C 1
H61B H 0.440318 0.719721 0.420912 0.095 Uiso 0.387(7) 1 calc R U P C 1
C62 C 0.4176(3) 0.7750(4) 0.5073(3) 0.0868(18) Uani 0.613(7) 1 d D U P C 2
H62A H 0.392874 0.811030 0.509387 0.104 Uiso 0.613(7) 1 calc R U P C 2
H62B H 0.442356 0.781031 0.534006 0.104 Uiso 0.613(7) 1 calc R U P C 2
C63 C 0.43625(18) 0.7800(2) 0.4619(2) 0.0941(16) Uani 0.613(7) 1 d D U P C 2
H63A H 0.467197 0.757382 0.463924 0.113 Uiso 0.613(7) 1 calc R U P C 2
H63B H 0.438172 0.831130 0.451833 0.113 Uiso 0.613(7) 1 calc R U P C 2
C64 C 0.4000(4) 0.7374(4) 0.4291(3) 0.086(2) Uani 0.613(7) 1 d D U P C 2
H64A H 0.371303 0.765929 0.420822 0.104 Uiso 0.613(7) 1 calc R U P C 2
H64B H 0.412191 0.723058 0.400397 0.104 Uiso 0.613(7) 1 calc R U P C 2
C65 C 0.42414(8) 0.57144(13) 0.31457(7) 0.0719(5) Uani 1 1 d D U . . .
H65A H 0.434575 0.621122 0.323821 0.086 Uiso 1 1 calc R U . . .
H65B H 0.396948 0.574953 0.290201 0.086 Uiso 1 1 calc R U . . .
C66 C 0.46234(8) 0.52987(13) 0.29712(7) 0.0730(5) Uani 1 1 d D U . . .
H66A H 0.491178 0.558803 0.300348 0.088 Uiso 0.297(9) 1 calc R U P D 1
H66B H 0.453657 0.516422 0.264170 0.088 Uiso 0.297(9) 1 calc R U P D 1
H66C H 0.493067 0.545339 0.312842 0.088 Uiso 0.703(9) 1 calc R U P D 2
H66D H 0.461272 0.535555 0.263233 0.088 Uiso 0.703(9) 1 calc R U P D 2
C67 C 0.43685(18) 0.4657(2) 0.35725(15) 0.0684(10) Uani 0.703(9) 1 d D U P D 2
H67A H 0.416523 0.426054 0.365289 0.082 Uiso 0.703(9) 1 calc R U P D 2
H67B H 0.464225 0.468615 0.381455 0.082 Uiso 0.703(9) 1 calc R U P D 2
C68 C 0.4183(4) 0.4565(4) 0.3375(4) 0.069(2) Uani 0.297(9) 1 d D U P D 1
H68A H 0.396723 0.444847 0.309184 0.083 Uiso 0.297(9) 1 calc R U P D 1
H68B H 0.414631 0.420770 0.362089 0.083 Uiso 0.297(9) 1 calc R U P D 1
C69 C 0.4685(3) 0.4616(6) 0.3281(5) 0.081(3) Uani 0.297(9) 1 d D U P D 1
H69A H 0.477939 0.418584 0.311360 0.097 Uiso 0.297(9) 1 calc R U P D 1
H69B H 0.490503 0.469514 0.356740 0.097 Uiso 0.297(9) 1 calc R U P D 1
C70 C 0.45149(18) 0.4526(2) 0.30979(14) 0.0682(10) Uani 0.703(9) 1 d D U P D 2
H70A H 0.479056 0.420919 0.311725 0.082 Uiso 0.703(9) 1 calc R U P D 2
H70B H 0.426090 0.431636 0.287686 0.082 Uiso 0.703(9) 1 calc R U P D 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
K1 K2 4.2768(4) 7_556 ?
K1 K2 3.8329(4) . ?
K1 K3 3.7597(3) 7_556 ?
K1 Si1 3.7265(4) . ?
K1 Si2 3.4228(4) . ?
K1 O1 2.7181(8) . ?
K1 O4 2.6816(8) . ?
K1 O5 2.9920(8) . ?
K1 O7 2.6626(8) 7_556 ?
K1 C1 3.2886(12) . ?
K1 C2 3.1981(12) . ?
K1 C7 3.5284(13) . ?
K2 K3 3.8135(4) . ?
K2 Si1 3.5307(4) 7_556 ?
K2 Si3 3.7103(4) 7_556 ?
K2 O1 2.7008(9) 7_556 ?
K2 O2 3.2057(9) 7_556 ?
K2 O4 2.6873(8) . ?
K2 O7 2.7025(8) 7_556 ?
K2 C5 3.0740(11) 7_556 ?
K2 C6 3.1570(11) 7_556 ?
K2 C38 3.2609(12) 7_556 ?
K3 Si2 3.6567(4) . ?
K3 Si3 3.3925(4) . ?
K3 O1 2.6730(9) 7_556 ?
K3 O4 2.6688(8) . ?
K3 O7 2.7004(8) . ?
K3 O8 2.8615(9) . ?
K3 C3 3.3695(12) . ?
K3 C4 3.2270(12) . ?
K3 C21 3.5057(12) . ?
K4 O10 2.6496(12) . ?
K4 O11 2.6427(14) . ?
K4 O12 2.6679(12) . ?
K4 C1 3.1353(12) . ?
K4 C2 3.1687(12) . ?
K4 C3 3.1142(12) . ?
K4 C4 3.0526(12) . ?
K4 C5 3.0177(11) . ?
K4 C6 3.0369(11) . ?
Si1 O1 1.5708(9) . ?
Si1 O2 1.6613(9) . ?
Si1 O3 1.6519(9) . ?
Si1 C8 1.9030(13) . ?
Si2 O4 1.5712(8) . ?
Si2 O5 1.6599(9) . ?
Si2 O6 1.6496(9) . ?
Si2 C22 1.9045(13) . ?
Si3 O7 1.5743(8) . ?
Si3 O8 1.6714(8) . ?
Si3 O9 1.6511(9) . ?
Si3 C39 1.8970(13) . ?
O2 C13 1.4413(15) . ?
O3 C17 1.4203(16) . ?
O5 C27 1.4404(15) . ?
O6 C34 1.4172(18) . ?
O8 C44 1.4411(14) . ?
O9 C48 1.4137(15) . ?
O10 C52 1.436(2) . ?
O10 C55 1.421(2) . ?
O11 C58 1.431(3) . ?
O11 C61 1.442(12) . ?
O11 C64 1.420(8) . ?
O12 C65 1.414(2) . ?
O12 C67 1.415(4) . ?
O12 C68 1.490(8) . ?
C1 C2 1.4179(16) . ?
C1 C6 1.3880(17) . ?
C1 C7 1.4927(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.4229(16) . ?
C3 C4 1.3842(17) . ?
C3 C21 1.4970(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.4321(16) . ?
C5 C6 1.4348(16) . ?
C5 C38 1.4546(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.4186(17) . ?
C7 C12 1.4022(17) . ?
C8 C9 1.4119(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.522(2) . ?
C13 C15 1.526(2) . ?
C13 C16 1.517(2) . ?
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 1.527(2) . ?
C17 C19 1.5272(19) . ?
C17 C20 1.520(2) . ?
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 1.4149(17) . ?
C21 C26 1.4059(17) . ?
C22 C23 1.4121(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.3898(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.568(5) . ?
C27 C29 1.446(7) . ?
C27 C30 1.561(9) . ?
C27 C31 1.498(7) . ?
C27 C32 1.611(9) . ?
C27 C33 1.424(15) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.521(2) . ?
C34 C36 1.533(2) . ?
C34 C37 1.522(2) . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.4426(16) . ?
C38 C43 1.4249(17) . ?
C39 C40 1.4001(18) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.391(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.523(2) . ?
C44 C46 1.528(2) . ?
C44 C47 1.524(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 C49 1.514(2) . ?
C48 C50 1.519(2) . ?
C48 C51 1.523(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C52 C53 1.505(8) . ?
C52 C56 1.533(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.536(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.502(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 C57 1.485(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.528(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C58 C59 1.515(12) . ?
C58 C62 1.508(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.533(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.518(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.503(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.538(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.501(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C66 C69 1.544(9) . ?
C66 C70 1.515(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C70 1.525(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.532(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 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
K2 K1 K2 89.482(7) . 7_556 ?
K3 K1 K2 56.211(6) 7_556 7_556 ?
K3 K1 K2 70.591(7) 7_556 . ?
Si1 K1 K2 132.238(9) . . ?
Si1 K1 K2 51.800(7) . 7_556 ?
Si1 K1 K3 64.796(7) . 7_556 ?
Si2 K1 K2 110.915(9) . 7_556 ?
Si2 K1 K2 66.624(8) . . ?
Si2 K1 K3 135.436(10) . 7_556 ?
Si2 K1 Si1 145.849(11) . . ?
Si2 K1 C7 102.57(2) . . ?
O1 K1 K2 37.742(18) . 7_556 ?
O1 K1 K2 110.427(19) . . ?
O1 K1 K3 45.292(19) . 7_556 ?
O1 K1 Si1 21.814(18) . . ?
O1 K1 Si2 147.67(2) . . ?
O1 K1 O5 155.57(3) . . ?
O1 K1 C1 70.44(3) . . ?
O1 K1 C2 94.11(3) . . ?
O1 K1 C7 67.84(3) . . ?
O4 K1 K2 93.331(18) . 7_556 ?
O4 K1 K2 44.506(18) . . ?
O4 K1 K3 109.387(18) . 7_556 ?
O4 K1 Si1 142.87(2) . . ?
O4 K1 Si2 26.434(17) . . ?
O4 K1 O1 130.36(3) . . ?
O4 K1 O5 54.99(2) . . ?
O4 K1 C1 97.35(3) . . ?
O4 K1 C2 75.24(3) . . ?
O4 K1 C7 118.68(3) . . ?
O5 K1 K2 88.770(19) . . ?
O5 K1 K2 132.422(19) . 7_556 ?
O5 K1 K3 158.38(2) . 7_556 ?
O5 K1 Si1 136.82(2) . . ?
O5 K1 Si2 29.009(17) . . ?
O5 K1 C1 85.47(3) . . ?
O5 K1 C2 62.88(3) . . ?
O5 K1 C7 88.65(3) . . ?
O7 K1 K2 44.824(18) 7_556 . ?
O7 K1 K2 96.866(19) 7_556 7_556 ?
O7 K1 K3 45.903(18) 7_556 7_556 ?
O7 K1 Si1 106.239(19) 7_556 . ?
O7 K1 Si2 104.990(19) 7_556 . ?
O7 K1 O1 90.13(3) 7_556 . ?
O7 K1 O4 88.29(3) 7_556 . ?
O7 K1 O5 114.29(3) 7_556 . ?
O7 K1 C1 158.56(3) 7_556 . ?
O7 K1 C2 161.48(3) 7_556 . ?
O7 K1 C7 152.22(3) 7_556 . ?
C1 K1 K2 62.28(2) . 7_556 ?
C1 K1 K2 133.07(2) . . ?
C1 K1 K3 113.11(2) . 7_556 ?
C1 K1 Si1 57.90(2) . . ?
C1 K1 Si2 88.27(2) . . ?
C1 K1 C7 24.98(3) . . ?
C2 K1 K2 117.22(2) . . ?
C2 K1 K2 76.08(2) . 7_556 ?
C2 K1 K3 132.05(2) . 7_556 ?
C2 K1 Si1 83.09(2) . . ?
C2 K1 Si2 63.13(2) . . ?
C2 K1 C1 25.20(3) . . ?
C2 K1 C7 43.47(3) . . ?
C7 K1 K2 76.33(2) . 7_556 ?
C7 K1 K2 158.04(2) . . ?
C7 K1 K3 112.88(2) . 7_556 ?
C7 K1 Si1 48.41(2) . . ?
K1 K2 K1 90.516(7) . 7_556 ?
K3 K2 K1 55.024(6) . 7_556 ?
K3 K2 K1 71.489(7) . . ?
Si1 K2 K1 136.088(10) 7_556 . ?
Si1 K2 K1 56.041(7) 7_556 7_556 ?
Si1 K2 K3 66.077(8) 7_556 . ?
Si1 K2 Si3 146.837(10) 7_556 7_556 ?
Si3 K2 K1 64.549(7) 7_556 . ?
Si3 K2 K1 108.356(8) 7_556 7_556 ?
Si3 K2 K3 132.941(9) 7_556 . ?
O1 K2 K1 38.028(17) 7_556 7_556 ?
O1 K2 K1 111.44(2) 7_556 . ?
O1 K2 K3 44.501(19) 7_556 . ?
O1 K2 Si1 24.941(18) 7_556 7_556 ?
O1 K2 Si3 145.670(19) 7_556 7_556 ?
O1 K2 O2 52.35(2) 7_556 7_556 ?
O1 K2 O7 134.65(3) 7_556 7_556 ?
O1 K2 C5 97.23(3) 7_556 7_556 ?
O1 K2 C6 72.88(3) 7_556 7_556 ?
O1 K2 C38 118.79(3) 7_556 7_556 ?
O2 K2 K1 82.763(17) 7_556 7_556 ?
O2 K2 K1 157.767(18) 7_556 . ?
O2 K2 K3 87.434(17) 7_556 . ?
O2 K2 Si1 28.025(16) 7_556 7_556 ?
O2 K2 Si3 137.666(18) 7_556 7_556 ?
O2 K2 C38 87.77(3) 7_556 7_556 ?
O4 K2 K1 44.387(18) . . ?
O4 K2 K1 94.062(19) . 7_556 ?
O4 K2 K3 44.407(18) . . ?
O4 K2 Si1 104.954(19) . 7_556 ?
O4 K2 Si3 105.266(19) . 7_556 ?
O4 K2 O1 87.87(3) . 7_556 ?
O4 K2 O2 114.75(2) . 7_556 ?
O4 K2 O7 87.35(2) . 7_556 ?
O4 K2 C5 158.23(3) . 7_556 ?
O4 K2 C6 158.17(3) . 7_556 ?
O4 K2 C38 152.88(3) . 7_556 ?
O7 K2 K1 43.989(18) 7_556 . ?
O7 K2 K1 97.504(19) 7_556 7_556 ?
O7 K2 K3 110.96(2) 7_556 . ?
O7 K2 Si1 150.886(19) 7_556 7_556 ?
O7 K2 Si3 22.020(18) 7_556 7_556 ?
O7 K2 O2 157.87(2) 7_556 7_556 ?
O7 K2 C5 73.99(3) 7_556 7_556 ?
O7 K2 C6 98.76(3) 7_556 7_556 ?
O7 K2 C38 70.63(3) 7_556 7_556 ?
C5 K2 K1 114.82(2) 7_556 . ?
C5 K2 K1 77.76(2) 7_556 7_556 ?
C5 K2 K3 132.74(2) 7_556 . ?
C5 K2 Si1 87.33(2) 7_556 7_556 ?
C5 K2 Si3 59.76(2) 7_556 7_556 ?
C5 K2 O2 84.53(3) 7_556 7_556 ?
C5 K2 C6 26.58(3) 7_556 7_556 ?
C5 K2 C38 26.34(3) 7_556 7_556 ?
C6 K2 K1 133.81(2) 7_556 . ?
C6 K2 K1 64.45(2) 7_556 7_556 ?
C6 K2 K3 114.46(2) 7_556 . ?
C6 K2 Si1 60.75(2) 7_556 7_556 ?
C6 K2 Si3 86.30(2) 7_556 7_556 ?
C6 K2 O2 61.24(3) 7_556 7_556 ?
C6 K2 C38 46.19(3) 7_556 7_556 ?
C38 K2 K1 114.44(2) 7_556 . ?
C38 K2 K1 104.09(2) 7_556 7_556 ?
C38 K2 K3 159.02(2) 7_556 . ?
C38 K2 Si1 101.90(2) 7_556 7_556 ?
C38 K2 Si3 50.08(2) 7_556 7_556 ?
K1 K3 K2 68.762(7) 7_556 . ?
K1 K3 K2 55.482(6) 7_556 7_556 ?
K2 K3 K2 88.104(7) . 7_556 ?
Si2 K3 K1 129.600(9) . 7_556 ?
Si2 K3 K2 104.136(8) . 7_556 ?
Si2 K3 K2 64.702(7) . . ?
Si3 K3 K1 68.354(8) . 7_556 ?
Si3 K3 K2 55.194(7) . 7_556 ?
Si3 K3 K2 134.611(9) . . ?
Si3 K3 Si2 142.486(11) . . ?
Si3 K3 C21 98.97(2) . . ?
O1 K3 K1 46.276(18) 7_556 7_556 ?
O1 K3 K2 45.088(18) 7_556 . ?
O1 K3 K2 97.240(18) 7_556 7_556 ?
O1 K3 Si2 105.03(2) 7_556 . ?
O1 K3 Si3 108.27(2) 7_556 . ?
O1 K3 O7 90.29(3) 7_556 . ?
O1 K3 O8 118.76(3) 7_556 . ?
O1 K3 C3 154.27(3) 7_556 . ?
O1 K3 C4 156.60(3) 7_556 . ?
O1 K3 C21 152.73(3) 7_556 . ?
O4 K3 K1 107.048(18) . 7_556 ?
O4 K3 K2 91.083(18) . 7_556 ?
O4 K3 K2 44.799(18) . . ?
O4 K3 Si2 22.552(17) . . ?
O4 K3 Si3 143.05(2) . . ?
O4 K3 O1 88.83(3) . 7_556 ?
O4 K3 O7 126.08(3) . . ?
O4 K3 O8 152.24(3) . . ?
O4 K3 C3 68.50(3) . . ?
O4 K3 C4 90.12(3) . . ?
O4 K3 C21 67.89(3) . . ?
O7 K3 K1 45.082(18) . 7_556 ?
O7 K3 K2 35.721(17) . 7_556 ?
O7 K3 K2 107.720(18) . . ?
O7 K3 Si2 139.38(2) . . ?
O7 K3 Si3 27.016(17) . . ?
O7 K3 O8 56.09(2) . . ?
O7 K3 C3 93.43(3) . . ?
O7 K3 C4 71.61(3) . . ?
O7 K3 C21 114.58(3) . . ?
O8 K3 K1 91.788(17) . 7_556 ?
O8 K3 K2 82.875(17) . 7_556 ?
O8 K3 K2 160.324(18) . . ?
O8 K3 Si2 134.535(19) . . ?
O8 K3 Si3 29.467(16) . . ?
O8 K3 C3 83.89(3) . . ?
O8 K3 C4 63.47(3) . . ?
O8 K3 C21 85.94(3) . . ?
C3 K3 K1 127.56(2) . 7_556 ?
C3 K3 K2 72.157(19) . 7_556 ?
C3 K3 K2 109.96(2) . . ?
C3 K3 Si2 57.43(2) . . ?
C3 K3 Si3 85.29(2) . . ?
C3 K3 C21 25.05(3) . . ?
C4 K3 K1 112.33(2) . 7_556 ?
C4 K3 K2 125.66(2) . . ?
C4 K3 K2 59.41(2) . 7_556 ?
C4 K3 Si2 81.44(2) . . ?
C4 K3 Si3 61.20(2) . . ?
C4 K3 C3 24.10(3) . . ?
C4 K3 C21 43.11(3) . . ?
C21 K3 K1 152.61(2) . 7_556 ?
C21 K3 K2 112.61(2) . . ?
C21 K3 K2 97.19(2) . 7_556 ?
C21 K3 Si2 48.81(2) . . ?
O10 K4 O12 93.10(4) . . ?
O10 K4 C1 144.74(4) . . ?
O10 K4 C2 133.35(4) . . ?
O10 K4 C3 107.20(4) . . ?
O10 K4 C4 91.96(4) . . ?
O10 K4 C5 98.50(4) . . ?
O10 K4 C6 124.28(4) . . ?
O11 K4 O10 82.58(5) . . ?
O11 K4 O12 101.53(5) . . ?
O11 K4 C1 117.64(4) . . ?
O11 K4 C2 141.76(4) . . ?
O11 K4 C3 161.54(4) . . ?
O11 K4 C4 142.36(4) . . ?
O11 K4 C5 116.68(4) . . ?
O11 K4 C6 107.26(4) . . ?
O12 K4 C1 109.05(4) . . ?
O12 K4 C2 90.58(4) . . ?
O12 K4 C3 93.68(4) . . ?
O12 K4 C4 115.97(4) . . ?
O12 K4 C5 141.10(4) . . ?
O12 K4 C6 134.75(4) . . ?
C1 K4 C2 25.99(3) . . ?
C3 K4 C1 46.20(3) . . ?
C3 K4 C2 26.16(3) . . ?
C4 K4 C1 53.98(3) . . ?
C4 K4 C2 45.95(3) . . ?
C4 K4 C3 25.92(3) . . ?
C5 K4 C1 47.35(3) . . ?
C5 K4 C2 55.04(3) . . ?
C5 K4 C3 47.42(3) . . ?
C5 K4 C4 27.28(3) . . ?
C5 K4 C6 27.41(3) . . ?
C6 K4 C1 25.93(3) . . ?
C6 K4 C2 46.01(3) . . ?
C6 K4 C3 54.28(3) . . ?
C6 K4 C4 47.09(3) . . ?
K2 Si1 K1 72.160(8) 7_556 . ?
O1 Si1 K1 40.02(3) . . ?
O1 Si1 K2 46.47(3) . 7_556 ?
O1 Si1 O2 109.78(5) . . ?
O1 Si1 O3 117.57(5) . . ?
O1 Si1 C8 113.65(5) . . ?
O2 Si1 K1 133.14(3) . . ?
O2 Si1 K2 65.04(3) . 7_556 ?
O2 Si1 C8 110.12(5) . . ?
O3 Si1 K1 122.13(4) . . ?
O3 Si1 K2 139.60(4) . 7_556 ?
O3 Si1 O2 103.06(5) . . ?
O3 Si1 C8 101.92(5) . . ?
C8 Si1 K1 74.25(4) . . ?
C8 Si1 K2 118.48(4) . 7_556 ?
K1 Si2 K3 78.165(8) . . ?
O4 Si2 K1 49.45(3) . . ?
O4 Si2 K3 40.65(3) . . ?
O4 Si2 O5 109.16(4) . . ?
O4 Si2 O6 117.41(5) . . ?
O4 Si2 C22 113.28(5) . . ?
O5 Si2 K1 60.94(3) . . ?
O5 Si2 K3 135.33(3) . . ?
O5 Si2 C22 110.01(5) . . ?
O6 Si2 K1 137.49(4) . . ?
O6 Si2 K3 119.24(4) . . ?
O6 Si2 O5 103.57(5) . . ?
O6 Si2 C22 102.80(5) . . ?
C22 Si2 K1 119.62(4) . . ?
C22 Si2 K3 73.97(4) . . ?
K3 Si3 K2 76.151(8) . 7_556 ?
O7 Si3 K2 40.06(3) . 7_556 ?
O7 Si3 K3 51.18(3) . . ?
O7 Si3 O8 107.55(4) . . ?
O7 Si3 O9 117.58(5) . . ?
O7 Si3 C39 113.09(5) . . ?
O8 Si3 K2 128.75(3) . 7_556 ?
O8 Si3 K3 57.37(3) . . ?
O8 Si3 C39 112.38(5) . . ?
O9 Si3 K2 127.16(3) . 7_556 ?
O9 Si3 K3 133.64(4) . . ?
O9 Si3 O8 101.74(5) . . ?
O9 Si3 C39 104.06(5) . . ?
C39 Si3 K2 73.19(4) . 7_556 ?
C39 Si3 K3 121.91(4) . . ?
K2 O1 K1 104.23(3) 7_556 . ?
K3 O1 K1 88.43(3) 7_556 . ?
K3 O1 K2 90.41(3) 7_556 7_556 ?
Si1 O1 K1 118.17(4) . . ?
Si1 O1 K2 108.59(4) . 7_556 ?
Si1 O1 K3 140.47(4) . 7_556 ?
Si1 O2 K2 86.93(3) . 7_556 ?
C13 O2 K2 139.78(8) . 7_556 ?
C13 O2 Si1 133.10(8) . . ?
C17 O3 Si1 136.46(8) . . ?
K1 O4 K2 91.11(2) . . ?
K3 O4 K1 113.21(3) . . ?
K3 O4 K2 90.79(3) . . ?
Si2 O4 K1 104.12(4) . . ?
Si2 O4 K2 138.31(5) . . ?
Si2 O4 K3 116.80(4) . . ?
Si2 O5 K1 90.05(3) . . ?
C27 O5 K1 137.92(8) . . ?
C27 O5 Si2 131.94(8) . . ?
C34 O6 Si2 134.30(8) . . ?
K1 O7 K2 91.18(2) 7_556 7_556 ?
K1 O7 K3 89.02(3) 7_556 . ?
K3 O7 K2 108.59(3) . 7_556 ?
Si3 O7 K1 142.67(5) . 7_556 ?
Si3 O7 K2 117.92(4) . 7_556 ?
Si3 O7 K3 101.80(4) . . ?
Si3 O8 K3 93.16(3) . . ?
C44 O8 K3 133.86(8) . . ?
C44 O8 Si3 132.85(9) . . ?
C48 O9 Si3 137.17(9) . . ?
C52 O10 K4 116.87(10) . . ?
C55 O10 K4 131.53(12) . . ?
C55 O10 C52 109.63(15) . . ?
C58 O11 K4 129.82(14) . . ?
C58 O11 C61 112.7(6) . . ?
C61 O11 K4 117.5(6) . . ?
C64 O11 K4 121.8(4) . . ?
C64 O11 C58 107.7(4) . . ?
C65 O12 K4 136.80(12) . . ?
C65 O12 C67 109.70(17) . . ?
C65 O12 C68 100.6(4) . . ?
C67 O12 K4 113.50(14) . . ?
C68 O12 K4 117.0(3) . . ?
K4 C1 K1 151.18(4) . . ?
C2 C1 K1 73.83(7) . . ?
C2 C1 K4 78.32(7) . . ?
C2 C1 C7 119.12(10) . . ?
C6 C1 K1 115.07(7) . . ?
C6 C1 K4 73.07(7) . . ?
C6 C1 C2 119.87(10) . . ?
C6 C1 C7 120.68(10) . . ?
C7 C1 K1 86.54(7) . . ?
C7 C1 K4 113.88(7) . . ?
K1 C2 H2 78.1 . . ?
K4 C2 K1 155.51(4) . . ?
K4 C2 H2 120.3 . . ?
C1 C2 K1 80.97(7) . . ?
C1 C2 K4 75.69(7) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.34(11) . . ?
C3 C2 K1 111.39(7) . . ?
C3 C2 K4 74.78(7) . . ?
C3 C2 H2 120.3 . . ?
K4 C3 K3 146.12(4) . . ?
C2 C3 K3 123.76(7) . . ?
C2 C3 K4 79.06(7) . . ?
C2 C3 C21 120.03(10) . . ?
C4 C3 K3 72.17(7) . . ?
C4 C3 K4 74.56(7) . . ?
C4 C3 C2 119.97(10) . . ?
C4 C3 C21 119.31(10) . . ?
C21 C3 K3 82.57(6) . . ?
C21 C3 K4 108.77(7) . . ?
K3 C4 H4 66.0 . . ?
K4 C4 K3 162.05(4) . . ?
K4 C4 H4 117.2 . . ?
C3 C4 K3 83.73(7) . . ?
C3 C4 K4 79.52(7) . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.34(11) . . ?
C5 C4 K3 120.12(7) . . ?
C5 C4 K4 75.00(6) . . ?
C5 C4 H4 118.8 . . ?
K4 C5 K2 156.85(4) . 7_556 ?
C4 C5 K2 115.22(7) . 7_556 ?
C4 C5 K4 77.72(6) . . ?
C4 C5 C6 116.10(10) . . ?
C4 C5 C38 121.78(10) . . ?
C6 C5 K2 79.94(6) . 7_556 ?
C6 C5 K4 77.04(6) . . ?
C6 C5 C38 121.36(10) . . ?
C38 C5 K2 84.03(6) . 7_556 ?
C38 C5 K4 105.98(7) . . ?
K2 C6 H6 78.8 7_556 . ?
K4 C6 K2 148.93(4) . 7_556 ?
K4 C6 H6 114.9 . . ?
C1 C6 K2 118.10(8) . 7_556 ?
C1 C6 K4 81.00(7) . . ?
C1 C6 C5 122.33(10) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 K2 73.48(6) . 7_556 ?
C5 C6 K4 75.55(6) . . ?
C5 C6 H6 118.8 . . ?
C1 C7 K1 68.49(6) . . ?
C8 C7 K1 85.39(7) . . ?
C8 C7 C1 124.29(10) . . ?
C12 C7 K1 119.28(9) . . ?
C12 C7 C1 116.23(11) . . ?
C12 C7 C8 119.46(11) . . ?
C7 C8 Si1 126.95(9) . . ?
C9 C8 Si1 116.66(10) . . ?
C9 C8 C7 116.36(12) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 C8 123.31(13) . . ?
C10 C9 H9 118.3 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.55(13) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.16(13) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.14(13) . . ?
C11 C12 H12 118.9 . . ?
O2 C13 C14 105.82(12) . . ?
O2 C13 C15 111.34(12) . . ?
O2 C13 C16 110.43(11) . . ?
C14 C13 C15 108.61(13) . . ?
C16 C13 C14 109.81(14) . . ?
C16 C13 C15 110.69(15) . . ?
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 108.27(12) . . ?
O3 C17 C19 105.70(12) . . ?
O3 C17 C20 111.03(12) . . ?
C19 C17 C18 109.69(14) . . ?
C20 C17 C18 111.88(14) . . ?
C20 C17 C19 110.06(14) . . ?
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 . . ?
C3 C21 K3 72.38(6) . . ?
C22 C21 K3 83.41(7) . . ?
C22 C21 C3 124.21(10) . . ?
C26 C21 K3 118.97(9) . . ?
C26 C21 C3 115.85(11) . . ?
C26 C21 C22 119.87(11) . . ?
C21 C22 Si2 125.73(8) . . ?
C23 C22 Si2 117.58(10) . . ?
C23 C22 C21 116.64(11) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 C22 123.02(13) . . ?
C24 C23 H23 118.5 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.56(12) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.25(13) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 H26 119.2 . . ?
C25 C26 C21 121.67(13) . . ?
C25 C26 H26 119.2 . . ?
O5 C27 C28 106.19(17) . . ?
O5 C27 C29 110.6(3) . . ?
O5 C27 C30 112.0(3) . . ?
O5 C27 C31 103.7(2) . . ?
O5 C27 C32 109.4(4) . . ?
C29 C27 C28 111.2(3) . . ?
C29 C27 C30 110.4(4) . . ?
C30 C27 C28 106.4(4) . . ?
C31 C27 C32 104.1(4) . . ?
C33 C27 O5 110.6(6) . . ?
C33 C27 C31 117.5(6) . . ?
C33 C27 C32 110.9(6) . . ?
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 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 C35 108.25(13) . . ?
O6 C34 C36 104.94(14) . . ?
O6 C34 C37 110.83(13) . . ?
C35 C34 C36 110.77(16) . . ?
C35 C34 C37 112.24(15) . . ?
C37 C34 C36 109.55(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C5 C38 K2 69.64(6) . 7_556 ?
C39 C38 K2 93.53(7) . 7_556 ?
C39 C38 C5 124.59(11) . . ?
C43 C38 K2 110.78(8) . 7_556 ?
C43 C38 C5 117.53(11) . . ?
C43 C38 C39 117.80(11) . . ?
C38 C39 Si3 125.65(9) . . ?
C40 C39 Si3 116.78(9) . . ?
C40 C39 C38 116.77(11) . . ?
C39 C40 H40 117.9 . . ?
C41 C40 C39 124.13(13) . . ?
C41 C40 H40 117.9 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.59(13) . . ?
C42 C41 H41 120.7 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.81(13) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 118.7 . . ?
C42 C43 C38 122.61(12) . . ?
C42 C43 H43 118.7 . . ?
O8 C44 C45 110.68(10) . . ?
O8 C44 C46 111.12(11) . . ?
O8 C44 C47 104.83(11) . . ?
C45 C44 C46 109.13(14) . . ?
C45 C44 C47 110.42(12) . . ?
C47 C44 C46 110.62(14) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O9 C48 C49 110.47(12) . . ?
O9 C48 C50 109.32(13) . . ?
O9 C48 C51 105.86(12) . . ?
C49 C48 C50 110.72(16) . . ?
C49 C48 C51 111.12(15) . . ?
C50 C48 C51 109.22(14) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 H52A 110.9 . . ?
O10 C52 H52B 110.9 . . ?
O10 C52 H52C 110.6 . . ?
O10 C52 H52D 110.6 . . ?
O10 C52 C53 104.3(4) . . ?
O10 C52 C56 105.6(2) . . ?
H52A C52 H52B 108.9 . . ?
H52C C52 H52D 108.8 . . ?
C53 C52 H52A 110.9 . . ?
C53 C52 H52B 110.9 . . ?
C56 C52 H52C 110.6 . . ?
C56 C52 H52D 110.6 . . ?
C52 C53 H53A 111.5 . . ?
C52 C53 H53B 111.5 . . ?
C52 C53 C54 101.5(7) . . ?
H53A C53 H53B 109.3 . . ?
C54 C53 H53A 111.5 . . ?
C54 C53 H53B 111.5 . . ?
C53 C54 H54A 112.1 . . ?
C53 C54 H54B 112.1 . . ?
H54A C54 H54B 109.8 . . ?
C55 C54 C53 98.1(8) . . ?
C55 C54 H54A 112.1 . . ?
C55 C54 H54B 112.1 . . ?
O10 C55 C54 104.8(5) . . ?
O10 C55 H55A 110.8 . . ?
O10 C55 H55B 110.8 . . ?
O10 C55 H55C 110.3 . . ?
O10 C55 H55D 110.3 . . ?
O10 C55 C57 107.0(3) . . ?
C54 C55 H55A 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
H55C C55 H55D 108.6 . . ?
C57 C55 H55C 110.3 . . ?
C57 C55 H55D 110.3 . . ?
C52 C56 H56A 111.8 . . ?
C52 C56 H56B 111.8 . . ?
H56A C56 H56B 109.5 . . ?
C57 C56 C52 99.9(4) . . ?
C57 C56 H56A 111.8 . . ?
C57 C56 H56B 111.8 . . ?
C55 C57 C56 104.0(4) . . ?
C55 C57 H57A 111.0 . . ?
C55 C57 H57B 111.0 . . ?
C56 C57 H57A 111.0 . . ?
C56 C57 H57B 111.0 . . ?
H57A C57 H57B 109.0 . . ?
O11 C58 H58A 111.8 . . ?
O11 C58 H58B 111.8 . . ?
O11 C58 H58C 109.8 . . ?
O11 C58 H58D 109.8 . . ?
O11 C58 C59 99.8(6) . . ?
O11 C58 C62 109.4(4) . . ?
H58A C58 H58B 109.5 . . ?
H58C C58 H58D 108.2 . . ?
C59 C58 H58A 111.8 . . ?
C59 C58 H58B 111.8 . . ?
C62 C58 H58C 109.8 . . ?
C62 C58 H58D 109.8 . . ?
C58 C59 H59A 110.6 . . ?
C58 C59 H59B 110.6 . . ?
C58 C59 C60 105.7(9) . . ?
H59A C59 H59B 108.7 . . ?
C60 C59 H59A 110.6 . . ?
C60 C59 H59B 110.6 . . ?
C59 C60 H60A 112.7 . . ?
C59 C60 H60B 112.7 . . ?
H60A C60 H60B 110.2 . . ?
C61 C60 C59 95.2(10) . . ?
C61 C60 H60A 112.7 . . ?
C61 C60 H60B 112.7 . . ?
O11 C61 C60 103.5(9) . . ?
O11 C61 H61A 111.1 . . ?
O11 C61 H61B 111.1 . . ?
C60 C61 H61A 111.1 . . ?
C60 C61 H61B 111.1 . . ?
H61A C61 H61B 109.0 . . ?
C58 C62 H62A 111.8 . . ?
C58 C62 H62B 111.8 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 C58 99.9(5) . . ?
C63 C62 H62A 111.8 . . ?
C63 C62 H62B 111.8 . . ?
C62 C63 H63A 111.3 . . ?
C62 C63 H63B 111.3 . . ?
C62 C63 C64 102.4(6) . . ?
H63A C63 H63B 109.2 . . ?
C64 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
O11 C64 C63 101.8(6) . . ?
O11 C64 H64A 111.4 . . ?
O11 C64 H64B 111.4 . . ?
C63 C64 H64A 111.4 . . ?
C63 C64 H64B 111.4 . . ?
H64A C64 H64B 109.3 . . ?
O12 C65 H65A 110.5 . . ?
O12 C65 H65B 110.5 . . ?
O12 C65 C66 106.36(17) . . ?
H65A C65 H65B 108.6 . . ?
C66 C65 H65A 110.5 . . ?
C66 C65 H65B 110.5 . . ?
C65 C66 H66A 110.9 . . ?
C65 C66 H66B 110.9 . . ?
C65 C66 H66C 111.4 . . ?
C65 C66 H66D 111.4 . . ?
C65 C66 C69 104.4(4) . . ?
C65 C66 C70 101.9(2) . . ?
H66A C66 H66B 108.9 . . ?
H66C C66 H66D 109.3 . . ?
C69 C66 H66A 110.9 . . ?
C69 C66 H66B 110.9 . . ?
C70 C66 H66C 111.4 . . ?
C70 C66 H66D 111.4 . . ?
O12 C67 H67A 110.7 . . ?
O12 C67 H67B 110.7 . . ?
O12 C67 C70 105.2(3) . . ?
H67A C67 H67B 108.8 . . ?
C70 C67 H67A 110.7 . . ?
C70 C67 H67B 110.7 . . ?
O12 C68 H68A 112.1 . . ?
O12 C68 H68B 112.1 . . ?
O12 C68 C69 98.4(8) . . ?
H68A C68 H68B 109.7 . . ?
C69 C68 H68A 112.1 . . ?
C69 C68 H68B 112.1 . . ?
C66 C69 H69A 112.4 . . ?
C66 C69 H69B 112.4 . . ?
C68 C69 C66 96.9(7) . . ?
C68 C69 H69A 112.4 . . ?
C68 C69 H69B 112.4 . . ?
H69A C69 H69B 109.9 . . ?
C66 C70 C67 99.7(3) . . ?
C66 C70 H70A 111.8 . . ?
C66 C70 H70B 111.8 . . ?
C67 C70 H70A 111.8 . . ?
C67 C70 H70B 111.8 . . ?
H70A C70 H70B 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 Si1 O1 K2 -118.31(6) . . . 7_556 ?
K1 Si1 O1 K3 126.89(9) . . . 7_556 ?
K1 Si1 O2 K2 25.96(5) . . . 7_556 ?
K1 Si1 O2 C13 -149.71(9) . . . . ?
K1 Si1 O3 C17 -31.59(15) . . . . ?
K1 Si2 O4 K2 -108.20(7) . . . . ?
K1 Si2 O4 K3 125.61(6) . . . . ?
K1 Si2 O5 C27 176.92(14) . . . . ?
K1 Si2 O6 C34 72.40(15) . . . . ?
K1 O5 C27 C28 -33.7(4) . . . . ?
K1 O5 C27 C29 86.9(4) . . . . ?
K1 O5 C27 C30 -149.5(3) . . . . ?
K1 O5 C27 C31 -1.9(6) . . . . ?
K1 O5 C27 C32 108.8(5) . . . . ?
K1 O5 C27 C33 -128.7(8) . . . . ?
K1 C1 C2 K4 172.52(3) . . . . ?
K1 C1 C2 C3 109.53(10) . . . . ?
K1 C1 C6 K2 3.65(10) . . . 7_556 ?
K1 C1 C6 K4 -150.31(5) . . . . ?
K1 C1 C6 C5 -83.85(12) . . . . ?
K1 C1 C7 C8 -68.08(12) . . . . ?
K1 C1 C7 C12 113.07(11) . . . . ?
K1 C2 C3 K3 2.40(10) . . . . ?
K1 C2 C3 K4 155.00(5) . . . . ?
K1 C2 C3 C4 90.12(11) . . . . ?
K1 C2 C3 C21 -99.52(10) . . . . ?
K1 C7 C8 Si1 -55.95(10) . . . . ?
K1 C7 C8 C9 121.90(11) . . . . ?
K1 C7 C12 C11 -103.47(16) . . . . ?
K2 Si1 O1 K1 118.31(6) 7_556 . . . ?
K2 Si1 O1 K3 -114.80(8) 7_556 . . 7_556 ?
K2 Si1 O2 C13 -175.67(12) 7_556 . . . ?
K2 Si1 O3 C17 68.76(15) 7_556 . . . ?
K2 Si3 O7 K1 137.17(10) 7_556 . . 7_556 ?
K2 Si3 O7 K3 -118.64(5) 7_556 . . . ?
K2 Si3 O8 K3 28.57(4) 7_556 . . . ?
K2 Si3 O8 C44 -147.62(9) 7_556 . . . ?
K2 Si3 O9 C48 -21.16(16) 7_556 . . . ?
K2 Si3 C39 C38 42.63(9) 7_556 . . . ?
K2 Si3 C39 C40 -126.78(10) 7_556 . . . ?
K2 O2 C13 C14 9.19(17) 7_556 . . . ?
K2 O2 C13 C15 127.02(13) 7_556 . . . ?
K2 O2 C13 C16 -109.59(14) 7_556 . . . ?
K2 C5 C6 K4 -177.57(3) 7_556 . . . ?
K2 C5 C6 C1 113.18(11) 7_556 . . . ?
K2 C5 C38 C39 -79.85(11) 7_556 . . . ?
K2 C5 C38 C43 103.49(10) 7_556 . . . ?
K2 C38 C39 Si3 -47.65(9) 7_556 . . . ?
K2 C38 C39 C40 121.76(10) 7_556 . . . ?
K2 C38 C43 C42 -110.80(13) 7_556 . . . ?
K3 Si2 O4 K1 -125.61(6) . . . . ?
K3 Si2 O4 K2 126.19(9) . . . . ?
K3 Si2 O5 K1 26.38(6) . . . . ?
K3 Si2 O5 C27 -156.70(10) . . . . ?
K3 Si2 O6 C34 -32.84(14) . . . . ?
K3 Si3 O7 K1 -104.18(8) . . . 7_556 ?
K3 Si3 O7 K2 118.64(5) . . . 7_556 ?
K3 Si3 O8 C44 -176.19(12) . . . . ?
K3 Si3 O9 C48 86.77(14) . . . . ?
K3 Si3 C39 C38 -18.51(12) . . . . ?
K3 Si3 C39 C40 172.08(8) . . . . ?
K3 O8 C44 C45 -114.61(12) . . . . ?
K3 O8 C44 C46 123.97(13) . . . . ?
K3 O8 C44 C47 4.45(16) . . . . ?
K3 C3 C4 K4 -173.51(3) . . . . ?
K3 C3 C4 C5 121.87(11) . . . . ?
K3 C3 C21 C22 -68.80(11) . . . . ?
K3 C3 C21 C26 114.25(11) . . . . ?
K3 C4 C5 K2 9.82(10) . . . 7_556 ?
K3 C4 C5 K4 169.48(6) . . . . ?
K3 C4 C5 C6 100.72(10) . . . . ?
K3 C4 C5 C38 -89.19(12) . . . . ?
K3 C21 C22 Si2 -58.28(9) . . . . ?
K3 C21 C22 C23 119.08(10) . . . . ?
K3 C21 C26 C25 -99.61(15) . . . . ?
K4 O10 C52 C53 172.9(7) . . . . ?
K4 O10 C52 C56 147.2(3) . . . . ?
K4 O10 C55 C54 -140.6(5) . . . . ?
K4 O10 C55 C57 -168.1(4) . . . . ?
K4 O11 C58 C59 173.2(7) . . . . ?
K4 O11 C58 C62 -177.9(3) . . . . ?
K4 O11 C61 C60 156.6(7) . . . . ?
K4 O11 C64 C63 -157.6(4) . . . . ?
K4 O12 C65 C66 172.22(14) . . . . ?
K4 O12 C67 C70 161.4(3) . . . . ?
K4 O12 C68 C69 -145.7(7) . . . . ?
K4 C1 C2 K1 -172.52(3) . . . . ?
K4 C1 C2 C3 -62.99(10) . . . . ?
K4 C1 C6 K2 153.96(6) . . . 7_556 ?
K4 C1 C6 C5 66.46(10) . . . . ?
K4 C1 C7 K1 -158.93(6) . . . . ?
K4 C1 C7 C8 132.99(11) . . . . ?
K4 C1 C7 C12 -45.87(14) . . . . ?
K4 C2 C3 K3 -152.60(7) . . . . ?
K4 C2 C3 C4 -64.88(10) . . . . ?
K4 C2 C3 C21 105.47(10) . . . . ?
K4 C3 C4 K3 173.51(3) . . . . ?
K4 C3 C4 C5 -64.62(10) . . . . ?
K4 C3 C21 K3 -147.13(5) . . . . ?
K4 C3 C21 C22 144.07(10) . . . . ?
K4 C3 C21 C26 -32.88(13) . . . . ?
K4 C4 C5 K2 -159.66(6) . . . 7_556 ?
K4 C4 C5 C6 -68.76(9) . . . . ?
K4 C4 C5 C38 101.33(10) . . . . ?
K4 C5 C6 K2 177.57(3) . . . 7_556 ?
K4 C5 C6 C1 -69.24(11) . . . . ?
K4 C5 C38 K2 -158.70(5) . . . 7_556 ?
K4 C5 C38 C39 121.45(10) . . . . ?
K4 C5 C38 C43 -55.21(11) . . . . ?
Si1 O2 C13 C14 -177.50(10) . . . . ?
Si1 O2 C13 C15 -59.67(17) . . . . ?
Si1 O2 C13 C16 63.71(16) . . . . ?
Si1 O3 C17 C18 -81.97(16) . . . . ?
Si1 O3 C17 C19 160.55(13) . . . . ?
Si1 O3 C17 C20 41.22(19) . . . . ?
Si1 C8 C9 C10 178.15(13) . . . . ?
Si2 O5 C27 C28 150.9(4) . . . . ?
Si2 O5 C27 C29 -88.5(4) . . . . ?
Si2 O5 C27 C30 35.1(4) . . . . ?
Si2 O5 C27 C31 -177.3(6) . . . . ?
Si2 O5 C27 C32 -66.6(5) . . . . ?
Si2 O5 C27 C33 55.9(8) . . . . ?
Si2 O6 C34 C35 -80.04(17) . . . . ?
Si2 O6 C34 C36 161.63(13) . . . . ?
Si2 O6 C34 C37 43.46(19) . . . . ?
Si2 C22 C23 C24 178.58(11) . . . . ?
Si3 O8 C44 C45 60.11(16) . . . . ?
Si3 O8 C44 C46 -61.31(17) . . . . ?
Si3 O8 C44 C47 179.17(10) . . . . ?
Si3 O9 C48 C49 44.5(2) . . . . ?
Si3 O9 C48 C50 -77.61(18) . . . . ?
Si3 O9 C48 C51 164.86(12) . . . . ?
Si3 C39 C40 C41 167.45(12) . . . . ?
O1 Si1 O2 K2 -12.93(4) . . . 7_556 ?
O1 Si1 O2 C13 171.40(10) . . . . ?
O1 Si1 O3 C17 14.59(16) . . . . ?
O2 Si1 O1 K1 134.56(4) . . . . ?
O2 Si1 O1 K2 16.25(5) . . . 7_556 ?
O2 Si1 O1 K3 -98.55(7) . . . 7_556 ?
O2 Si1 O3 C17 135.46(14) . . . . ?
O3 Si1 O1 K1 -108.14(6) . . . . ?
O3 Si1 O1 K2 133.55(5) . . . 7_556 ?
O3 Si1 O1 K3 18.75(10) . . . 7_556 ?
O3 Si1 O2 K2 -138.97(4) . . . 7_556 ?
O3 Si1 O2 C13 45.36(12) . . . . ?
O4 Si2 O5 K1 -11.34(5) . . . . ?
O4 Si2 O5 C27 165.58(12) . . . . ?
O4 Si2 O6 C34 13.60(15) . . . . ?
O5 Si2 O4 K1 13.08(5) . . . . ?
O5 Si2 O4 K2 -95.13(7) . . . . ?
O5 Si2 O4 K3 138.69(5) . . . . ?
O5 Si2 O6 C34 133.97(13) . . . . ?
O6 Si2 O4 K1 130.47(5) . . . . ?
O6 Si2 O4 K2 22.27(9) . . . . ?
O6 Si2 O4 K3 -103.92(6) . . . . ?
O6 Si2 O5 K1 -137.17(4) . . . . ?
O6 Si2 O5 C27 39.75(13) . . . . ?
O7 Si3 O8 K3 -10.58(4) . . . . ?
O7 Si3 O8 C44 173.23(10) . . . . ?
O7 Si3 O9 C48 25.40(15) . . . . ?
O7 Si3 C39 C38 39.00(11) . . . . ?
O7 Si3 C39 C40 -130.41(9) . . . . ?
O8 Si3 O7 K1 -92.74(7) . . . 7_556 ?
O8 Si3 O7 K2 130.09(4) . . . 7_556 ?
O8 Si3 O7 K3 11.44(5) . . . . ?
O8 Si3 O9 C48 142.53(13) . . . . ?
O8 Si3 C39 C38 -83.01(10) . . . . ?
O8 Si3 C39 C40 107.58(10) . . . . ?
O9 Si3 O7 K1 21.21(9) . . . 7_556 ?
O9 Si3 O7 K2 -115.96(5) . . . 7_556 ?
O9 Si3 O7 K3 125.39(5) . . . . ?
O9 Si3 O8 K3 -134.74(4) . . . . ?
O9 Si3 O8 C44 49.07(12) . . . . ?
O9 Si3 C39 C38 167.72(9) . . . . ?
O9 Si3 C39 C40 -1.69(11) . . . . ?
O10 C52 C53 C54 -32.8(13) . . . . ?
O10 C52 C56 C57 33.5(6) . . . . ?
O10 C55 C57 C56 26.6(7) . . . . ?
O11 C58 C59 C60 33.1(11) . . . . ?
O11 C58 C62 C63 -19.8(6) . . . . ?
O12 C65 C66 C69 3.6(6) . . . . ?
O12 C65 C66 C70 30.5(3) . . . . ?
O12 C67 C70 C66 36.7(6) . . . . ?
O12 C68 C69 C66 -51.4(11) . . . . ?
C1 C2 C3 K3 -89.14(12) . . . . ?
C1 C2 C3 K4 63.47(10) . . . . ?
C1 C2 C3 C4 -1.41(17) . . . . ?
C1 C2 C3 C21 168.94(11) . . . . ?
C1 C7 C8 Si1 4.04(19) . . . . ?
C1 C7 C8 C9 -178.12(12) . . . . ?
C1 C7 C12 C11 177.62(15) . . . . ?
C2 C1 C6 K2 88.72(11) . . . 7_556 ?
C2 C1 C6 K4 -65.24(10) . . . . ?
C2 C1 C6 C5 1.22(17) . . . . ?
C2 C1 C7 K1 -69.32(10) . . . . ?
C2 C1 C7 C8 -137.40(12) . . . . ?
C2 C1 C7 C12 43.75(17) . . . . ?
C2 C3 C4 K3 -119.23(10) . . . . ?
C2 C3 C4 K4 67.26(10) . . . . ?
C2 C3 C4 C5 2.64(17) . . . . ?
C2 C3 C21 K3 124.88(11) . . . . ?
C2 C3 C21 C22 56.08(16) . . . . ?
C2 C3 C21 C26 -120.87(13) . . . . ?
C3 C4 C5 K2 -92.77(11) . . . 7_556 ?
C3 C4 C5 K4 66.89(10) . . . . ?
C3 C4 C5 C6 -1.87(17) . . . . ?
C3 C4 C5 C38 168.22(11) . . . . ?
C3 C21 C22 Si2 5.16(17) . . . . ?
C3 C21 C22 C23 -177.48(11) . . . . ?
C3 C21 C26 C25 177.07(13) . . . . ?
C4 C3 C21 K3 -64.70(10) . . . . ?
C4 C3 C21 C22 -133.50(12) . . . . ?
C4 C3 C21 C26 49.55(16) . . . . ?
C4 C5 C6 K2 -113.27(10) . . . 7_556 ?
C4 C5 C6 K4 69.15(9) . . . . ?
C4 C5 C6 C1 -0.09(17) . . . . ?
C4 C5 C38 K2 116.06(11) . . . 7_556 ?
C4 C5 C38 C39 36.21(17) . . . . ?
C4 C5 C38 C43 -140.45(12) . . . . ?
C5 C38 C39 Si3 19.95(16) . . . . ?
C5 C38 C39 C40 -170.63(11) . . . . ?
C5 C38 C43 C42 172.02(12) . . . . ?
C6 C1 C2 K1 -110.01(10) . . . . ?
C6 C1 C2 K4 62.51(10) . . . . ?
C6 C1 C2 C3 -0.48(17) . . . . ?
C6 C1 C7 K1 117.24(11) . . . . ?
C6 C1 C7 C8 49.16(18) . . . . ?
C6 C1 C7 C12 -129.70(13) . . . . ?
C6 C5 C38 K2 -74.37(10) . . . 7_556 ?
C6 C5 C38 C39 -154.22(11) . . . . ?
C6 C5 C38 C43 29.12(16) . . . . ?
C7 C1 C2 K1 76.49(10) . . . . ?
C7 C1 C2 K4 -110.98(10) . . . . ?
C7 C1 C2 C3 -173.97(11) . . . . ?
C7 C1 C6 K2 -97.88(11) . . . 7_556 ?
C7 C1 C6 K4 108.15(10) . . . . ?
C7 C1 C6 C5 174.62(11) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C8 Si1 O1 K1 10.74(7) . . . . ?
C8 Si1 O1 K2 -107.57(5) . . . 7_556 ?
C8 Si1 O1 K3 137.63(7) . . . 7_556 ?
C8 Si1 O2 K2 112.93(4) . . . 7_556 ?
C8 Si1 O2 C13 -62.74(12) . . . . ?
C8 Si1 O3 C17 -110.35(14) . . . . ?
C8 C7 C12 C11 -1.3(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 1.0(3) . . . . ?
C12 C7 C8 Si1 -177.15(11) . . . . ?
C12 C7 C8 C9 0.70(19) . . . . ?
C21 C3 C4 K3 70.35(10) . . . . ?
C21 C3 C4 K4 -103.16(10) . . . . ?
C21 C3 C4 C5 -167.79(10) . . . . ?
C21 C22 C23 C24 0.99(19) . . . . ?
C22 Si2 O4 K1 -109.87(5) . . . . ?
C22 Si2 O4 K2 141.92(6) . . . . ?
C22 Si2 O4 K3 15.73(7) . . . . ?
C22 Si2 O5 K1 113.54(4) . . . . ?
C22 Si2 O5 C27 -69.54(13) . . . . ?
C22 Si2 O6 C34 -111.45(13) . . . . ?
C22 C21 C26 C25 0.0(2) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C23 C24 C25 C26 -0.1(2) . . . . ?
C24 C25 C26 C21 0.4(2) . . . . ?
C26 C21 C22 Si2 -178.01(10) . . . . ?
C26 C21 C22 C23 -0.64(18) . . . . ?
C38 C5 C6 K2 76.59(10) . . . 7_556 ?
C38 C5 C6 K4 -100.98(10) . . . . ?
C38 C5 C6 C1 -170.23(11) . . . . ?
C38 C39 C40 C41 -2.9(2) . . . . ?
C39 Si3 O7 K1 142.58(7) . . . 7_556 ?
C39 Si3 O7 K2 5.41(6) . . . 7_556 ?
C39 Si3 O7 K3 -113.24(5) . . . . ?
C39 Si3 O8 K3 114.53(4) . . . . ?
C39 Si3 O8 C44 -61.66(12) . . . . ?
C39 Si3 O9 C48 -100.54(14) . . . . ?
C39 C38 C43 C42 -4.87(18) . . . . ?
C39 C40 C41 C42 -1.8(2) . . . . ?
C40 C41 C42 C43 3.2(2) . . . . ?
C41 C42 C43 C38 0.1(2) . . . . ?
C43 C38 C39 Si3 -163.39(9) . . . . ?
C43 C38 C39 C40 6.02(16) . . . . ?
C52 O10 C55 C54 22.5(5) . . . . ?
C52 O10 C55 C57 -5.0(4) . . . . ?
C52 C53 C54 C55 44.6(14) . . . . ?
C52 C56 C57 C55 -36.0(8) . . . . ?
C53 C54 C55 O10 -41.2(11) . . . . ?
C55 O10 C52 C53 7.0(7) . . . . ?
C55 O10 C52 C56 -18.7(3) . . . . ?
C58 O11 C61 C60 -25.1(14) . . . . ?
C58 O11 C64 C63 31.2(8) . . . . ?
C58 C59 C60 C61 -46.7(13) . . . . ?
C58 C62 C63 C64 37.5(7) . . . . ?
C59 C60 C61 O11 41.8(13) . . . . ?
C61 O11 C58 C59 -4.8(11) . . . . ?
C62 C63 C64 O11 -43.6(8) . . . . ?
C64 O11 C58 C62 -7.6(6) . . . . ?
C65 O12 C67 C70 -18.9(5) . . . . ?
C65 O12 C68 C69 56.2(10) . . . . ?
C65 C66 C69 C68 29.6(10) . . . . ?
C65 C66 C70 C67 -39.8(5) . . . . ?
C67 O12 C65 C66 -7.4(3) . . . . ?
C68 O12 C65 C66 -36.8(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 664 electrons were 
found in a volume of 3448Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[C4H8O] per Asymmetric Unit 
which account for 640 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 0.436 0.750 861.5 166.0 '4 THF'
2 0.000 0.564 0.250 861.5 165.7 '4 THF'
3 0.500 -0.064 0.750 861.5 166.0 '4 THF'
4 0.500 0.064 0.250 861.5 165.7 '4 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-01-17
_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 2.113
_oxdiff_exptl_absorpt_empirical_full_min 0.611
####################################################################### 
# 
# 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_ah445-3
_database_code_depnum_ccdc_archive 'CCDC 2239286'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H77 Ce O10 Si3, C18 H36 K N2 O6, 2(C4 H10 O)'
_chemical_formula_sum            'C78 H133 Ce K N2 O18 Si3'
_chemical_formula_weight         1650.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H133 N2 O18 Si3 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'
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'

_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                   20.1856(4)
_cell_length_b                   20.8622(4)
_cell_length_c                   21.3727(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.036(2)
_cell_angle_gamma                90
_cell_volume                     8692.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17535
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.9670
_cell_measurement_theta_min      4.0400
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.180
_exptl_absorpt_coefficient_mu    5.381
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
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            'lustrous dark blue'
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.1646
-2 -1 0 0.1126
-1 -1 2 0.2338
-2 -2 1 0.1385
2 2 -1 0.1266
1 1 -2 0.1623
0 -1 -1 0.1741
8 5 -12 0.1576
0 -1 0 0.0980
1 -1 -1 0.1216
-1 2 1 0.1500
-1 -2 1 0.1410
1 -1 0 0.0246
-11 7 2 0.0653
12 -6 -3 0.0441
-8 -8 9 0.1623
1 0 0 0.0616
2 -1 1 0.1148
-13 -2 1 0.0879
8 11 0 0.1188
5 8 8 0.1992
-1 2 0 0.0648
-2 1 1 0.1157
-11 7 0 0.0494
-8 10 -3 0.0648
-1 1 -1 0.1161
-1 0 -2 0.1659
1 -2 -1 0.1088
9 -10 -3 0.0443
11 -7 0 0.0214
-9 9 0 0.0395

_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.065
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 1.0025 -1.9998 -0.0409 -0.1088 -0.1194
-2.0022 -0.9987 -0.0022 -0.0441 -0.1200 0.1188
-1.0015 -1.0017 1.9993 -0.0084 0.0590 0.1560
-2.0031 -2.0002 0.9971 0.0036 -0.0757 0.2014
2.0031 2.0002 -0.9971 -0.0036 0.0757 -0.2014
1.0015 1.0017 -1.9993 0.0084 -0.0590 -0.1560
-0.0010 -0.9993 -1.0016 0.0612 -0.0849 0.0088
7.7261 5.0069 -11.7423 0.1877 -0.2725 -0.9437
-0.0010 -1.0003 -0.0012 0.0544 -0.0203 0.0457
0.9996 -1.0001 -1.0011 0.1105 -0.0351 -0.0278
-0.9986 2.0004 1.0023 -0.1649 0.0554 -0.0178
-1.0025 -2.0010 0.9976 0.0528 -0.0259 0.1648
0.9996 -1.0011 -0.0006 0.1037 0.0295 0.0091
-11.3349 6.7430 2.3064 -0.9407 -0.2793 0.1923
11.6758 -6.1335 -2.8185 0.9278 0.2755 -0.2515
-8.3202 -8.1151 8.8151 -0.0276 -0.0088 0.9996
1.0006 -0.0008 0.0005 0.0493 0.0498 -0.0366
2.0003 -1.0030 1.0003 0.1462 0.1439 0.0093
-12.8374 -1.5667 1.3068 -0.5552 -0.5863 0.5899
7.9403 10.5219 0.1165 -0.1832 0.6151 -0.7668
4.5523 8.1462 8.3938 -0.2771 0.9330 -0.2297
-0.9987 2.0015 0.0018 -0.1582 -0.0092 -0.0547
-2.0002 1.0009 1.0006 -0.1598 -0.0148 0.0644
-11.0263 6.8389 0.4658 -0.9182 -0.3808 0.1089
-7.6756 9.7567 -2.8480 -0.8896 -0.3691 -0.2690
-0.9997 1.0022 -0.9998 -0.0969 -0.0941 -0.0459
-1.0007 0.0030 -2.0015 -0.0357 -0.1790 -0.0371
0.9986 -2.0004 -1.0023 0.1649 -0.0554 0.0178
9.1083 -9.7274 -2.7596 0.9968 0.0789 0.0088
10.7343 -7.2094 -0.1022 0.9215 0.3823 -0.0679
-9.3577 9.1029 -0.0247 -0.9561 -0.2837 -0.0736

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46797
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.506
_diffrn_reflns_theta_min         3.012
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(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 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  21.00   1.00    6.00    --  -43.01  70.00-134.00   77
  2  ω   -112.00 -12.00   1.00    6.00    --  -43.01 -70.00  93.00  100
  3  ω     -3.00  22.00   1.00    6.00    --   43.01 -70.00  93.00   25
  4  ω     83.00 150.00   1.00   24.00    --  103.49  70.00-134.00   67
  5  ω     59.00 134.00   1.00   24.00    --  103.49 -70.00  93.00   75
  6  ω     28.00  66.00   1.00    6.00    --   43.01-125.00   0.00   38
  7  ω     27.00  97.00   1.00    6.00    --   43.01-125.00 120.00   70
  8  ω     46.00  72.00   1.00    6.00    --   43.01-125.00 -60.00   26
  9  ω     32.00 109.00   1.00   24.00    --  103.49-111.00 120.00   77
 10  ω    117.00 167.00   1.00   24.00    --  103.49  77.00 120.00   50
 11  ω    145.00 175.00   1.00   24.00    --  103.49  77.00 -60.00   30
 12  ω     65.00 146.00   1.00   24.00    --  103.49 178.00   0.00   81
 13  ω    111.00 176.00   1.00   24.00    --  103.49  77.00  90.00   65
 14  ω     51.00  77.00   1.00   24.00    --  103.49-111.00  60.00   26
 15  ω    103.00 177.00   1.00   24.00    --  103.49  77.00 150.00   74
;
_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      0.0492037000
_diffrn_orient_matrix_UB_12      -0.0544668000
_diffrn_orient_matrix_UB_13      -0.0068334000
_diffrn_orient_matrix_UB_21      0.0497827000
_diffrn_orient_matrix_UB_22      0.0201806000
_diffrn_orient_matrix_UB_23      0.0645686000
_diffrn_orient_matrix_UB_31      -0.0366327000
_diffrn_orient_matrix_UB_32      -0.0456425000
_diffrn_orient_matrix_UB_33      0.0367997000
_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                12656
_reflns_number_total             16810
_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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.003
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         16810
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.061
_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)+(0.0803P)²+6.0896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1613
_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
 O16-C79 = O16-C78
 1.43 with sigma of 0.02
 C78-C77 = C80-C79
 1.54 with sigma of 0.02
 C22-C17 \\sim C18-C17 \\sim C19-C17 \\sim C23-C17 \\sim C20-C17 \\sim C21-C17
\\sim C35-C34 \\sim C38-C34
 \\sim C37-C34 \\sim C39-C34 \\sim C36-C34 \\sim C40-C34
 with sigma of 0.02
 C39-C38 \\sim C38-C40 \\sim C39-C40 \\sim C35-C36 \\sim C36-C37 \\sim C35-C37
 with sigma of 0.02
 C18-C19 \\sim C19-C20 \\sim C18-C20 \\sim C22-C21 \\sim C21-C23 \\sim C22-C23
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C34 \\sim
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(Ce2)=1-FVAR(1)
 Sof(Ce1)=FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(2)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(3)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,
 H59B), C60(H60A,H60B), 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), C78(H78A,H78B),
 C79(H79A,H79B), C82(H82A,H82B), C83(H83A,H83B)
5.b Me refined with riding coordinates:
 C77(H77A,H77B,H77C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C25(H25),
 C26(H26), C27(H27), C28(H28), C42(H42), C43(H43), C44(H44), C45(H45)
5.d 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), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C80(H80A,H80B,H80C), C81(H81A,H81B,
 H81C), C84(H84A,H84B,H84C)
;
_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 0.66592(2) 0.52570(2) 0.31085(2) 0.03203(10) Uani 0.8932(14) 1 d . . P A
1
Ce2 Ce 0.6092(2) 0.4997(2) 0.2882(2) 0.0797(17) Uani 0.1068(14) 1 d . . P A 2
Si1 Si 0.73595(6) 0.47506(6) 0.17965(6) 0.0376(3) Uani 1 1 d . . . . .
Si2 Si 0.71379(6) 0.44039(6) 0.46209(6) 0.0414(3) Uani 1 1 d . . . . .
Si3 Si 0.59306(6) 0.68729(6) 0.28931(6) 0.0412(3) Uani 1 1 d . . . . .
O1 O 0.67903(16) 0.48175(15) 0.21830(16) 0.0430(7) Uani 1 1 d . . . . .
O2 O 0.70621(18) 0.44746(17) 0.10555(16) 0.0496(8) Uani 1 1 d . . . . .
O3 O 0.80170(17) 0.42923(15) 0.21194(17) 0.0473(8) Uani 1 1 d . . . . .
O4 O 0.66767(16) 0.45411(16) 0.39090(16) 0.0454(7) Uani 1 1 d . . . . .
O5 O 0.69542(19) 0.37398(17) 0.49447(16) 0.0524(8) Uani 1 1 d . . . . .
O6 O 0.70985(17) 0.49522(17) 0.51613(16) 0.0480(8) Uani 1 1 d . . . . .
O7 O 0.59585(16) 0.61130(15) 0.28645(16) 0.0438(7) Uani 1 1 d . . . . .
O8 O 0.51573(18) 0.71473(18) 0.28671(18) 0.0533(9) Uani 1 1 d . . . . .
O9 O 0.61358(17) 0.72456(16) 0.22932(15) 0.0454(7) Uani 1 1 d . . . . .
O18 O 0.54742(19) 0.47151(18) 0.27039(19) 0.0579(9) Uani 1 1 d . . . . .
C1 C 0.7869(2) 0.5902(2) 0.2891(2) 0.0353(9) Uani 1 1 d . . . . .
C2 C 0.8125(2) 0.5357(2) 0.3281(2) 0.0370(9) Uani 1 1 d . . . . .
H2 H 0.832105 0.500986 0.310321 0.044 Uiso 1 1 calc R U . A 1
C3 C 0.8087(2) 0.5331(2) 0.3934(2) 0.0356(9) Uani 1 1 d . . . . .
C4 C 0.7754(2) 0.5812(2) 0.4178(2) 0.0375(9) Uani 1 1 d . . . . .
H4 H 0.773432 0.579023 0.461705 0.045 Uiso 1 1 calc R U . A 1
C5 C 0.7436(2) 0.6343(2) 0.3784(2) 0.0383(9) Uani 1 1 d . . . . .
C6 C 0.7531(2) 0.6380(2) 0.3146(2) 0.0356(9) Uani 1 1 d . . . . .
H6 H 0.735913 0.674312 0.288587 0.043 Uiso 1 1 calc R U . A 1
C7 C 0.7989(2) 0.5991(2) 0.2239(2) 0.0364(9) Uani 1 1 d . . . . .
C8 C 0.8316(2) 0.6554(2) 0.2132(2) 0.0412(10) Uani 1 1 d . . . . .
H8 H 0.845229 0.685524 0.247510 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8446(3) 0.6688(2) 0.1538(2) 0.0456(11) Uani 1 1 d . . . . .
H9 H 0.866399 0.707784 0.147517 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8257(3) 0.6252(2) 0.1042(2) 0.0472(11) Uani 1 1 d . . . . .
H10 H 0.834489 0.633662 0.063394 0.057 Uiso 1 1 calc R U . . .
C11 C 0.7937(3) 0.5687(2) 0.1142(2) 0.0439(10) Uani 1 1 d . . . . .
H11 H 0.780784 0.539035 0.079436 0.053 Uiso 1 1 calc R U . . .
C12 C 0.7798(2) 0.5537(2) 0.1729(2) 0.0371(9) Uani 1 1 d . . . . .
C13 C 0.6386(3) 0.4487(3) 0.0617(3) 0.0579(13) Uani 1 1 d . . . . .
C14 C 0.6064(4) 0.5143(3) 0.0616(4) 0.0771(19) Uani 1 1 d . . . . .
H14A H 0.636503 0.546871 0.050568 0.116 Uiso 1 1 calc R U . . .
H14B H 0.599976 0.523340 0.104619 0.116 Uiso 1 1 calc R U . . .
H14C H 0.561826 0.515143 0.029455 0.116 Uiso 1 1 calc R U . . .
C15 C 0.6492(4) 0.4326(4) -0.0041(3) 0.081(2) Uani 1 1 d . . . . .
H15A H 0.604619 0.430589 -0.036159 0.122 Uiso 1 1 calc R U . . .
H15B H 0.672222 0.390978 -0.002006 0.122 Uiso 1 1 calc R U . . .
H15C H 0.677579 0.465718 -0.016829 0.122 Uiso 1 1 calc R U . . .
C16 C 0.5960(3) 0.3972(3) 0.0825(3) 0.0704(16) Uani 1 1 d . . . . .
H16A H 0.593762 0.405461 0.127051 0.106 Uiso 1 1 calc R U . . .
H16B H 0.617197 0.355224 0.080399 0.106 Uiso 1 1 calc R U . . .
H16C H 0.549602 0.397468 0.053594 0.106 Uiso 1 1 calc R U . . .
C17 C 0.8075(3) 0.3622(2) 0.2304(3) 0.0538(12) Uani 1 1 d D U . . .
C18 C 0.7986(6) 0.3222(4) 0.1696(4) 0.100(3) Uani 0.845(9) 1 d D U P B 1
H18A H 0.830277 0.337344 0.145006 0.150 Uiso 0.845(9) 1 calc R U P B 1
H18B H 0.751281 0.326251 0.142904 0.150 Uiso 0.845(9) 1 calc R U P B 1
H18C H 0.808296 0.277168 0.181506 0.150 Uiso 0.845(9) 1 calc R U P B 1
C19 C 0.8817(4) 0.3557(4) 0.2721(4) 0.084(3) Uani 0.845(9) 1 d D U P B 1
H19A H 0.890745 0.311027 0.285747 0.126 Uiso 0.845(9) 1 calc R U P B 1
H19B H 0.888234 0.383173 0.310471 0.126 Uiso 0.845(9) 1 calc R U P B 1
H19C H 0.913480 0.368917 0.246780 0.126 Uiso 0.845(9) 1 calc R U P B 1
C20 C 0.7567(5) 0.3463(4) 0.2685(5) 0.093(3) Uani 0.845(9) 1 d D U P B 1
H20A H 0.710745 0.342524 0.238904 0.140 Uiso 0.845(9) 1 calc R U P B 1
H20B H 0.756696 0.380414 0.299983 0.140 Uiso 0.845(9) 1 calc R U P B 1
H20C H 0.769375 0.305592 0.291311 0.140 Uiso 0.845(9) 1 calc R U P B 1
C21 C 0.7367(11) 0.3302(19) 0.2062(19) 0.096(11) Uani 0.155(9) 1 d D U P B 2
H21A H 0.724558 0.327504 0.158777 0.144 Uiso 0.155(9) 1 calc R U P B 2
H21B H 0.702201 0.355685 0.219888 0.144 Uiso 0.155(9) 1 calc R U P B 2
H21C H 0.738294 0.286928 0.224440 0.144 Uiso 0.155(9) 1 calc R U P B 2
C22 C 0.8591(16) 0.3287(18) 0.2005(18) 0.080(10) Uani 0.155(9) 1 d D U P B 2
H22A H 0.863428 0.283716 0.214103 0.121 Uiso 0.155(9) 1 calc R U P B 2
H22B H 0.903761 0.349901 0.215066 0.121 Uiso 0.155(9) 1 calc R U P B 2
H22C H 0.843150 0.331048 0.153188 0.121 Uiso 0.155(9) 1 calc R U P B 2
C23 C 0.830(2) 0.3583(14) 0.3043(7) 0.072(9) Uani 0.155(9) 1 d D U P B 2
H23A H 0.843720 0.314149 0.317452 0.108 Uiso 0.155(9) 1 calc R U P B 2
H23B H 0.792513 0.371403 0.322282 0.108 Uiso 0.155(9) 1 calc R U P B 2
H23C H 0.869659 0.386850 0.320499 0.108 Uiso 0.155(9) 1 calc R U P B 2
C24 C 0.8429(2) 0.4782(2) 0.4333(2) 0.0382(9) Uani 1 1 d . . . . .
C25 C 0.9125(2) 0.4689(3) 0.4383(2) 0.0472(11) Uani 1 1 d . . . . .
H25 H 0.935805 0.498807 0.418009 0.057 Uiso 1 1 calc R U . . .
C26 C 0.9485(3) 0.4181(3) 0.4715(2) 0.0536(12) Uani 1 1 d . . . . .
H26 H 0.996033 0.413190 0.474637 0.064 Uiso 1 1 calc R U . . .
C27 C 0.9138(3) 0.3737(3) 0.5006(2) 0.0526(12) Uani 1 1 d . . . . .
H27 H 0.937114 0.337166 0.522148 0.063 Uiso 1 1 calc R U . . .
C28 C 0.8456(3) 0.3836(2) 0.4975(2) 0.0484(11) Uani 1 1 d . . . . .
H28 H 0.823219 0.354080 0.519100 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8076(2) 0.4350(2) 0.4642(2) 0.0417(10) Uani 1 1 d . . . . .
C30 C 0.6669(4) 0.3137(3) 0.4692(3) 0.0719(17) Uani 1 1 d . . . . .
C31 C 0.5896(4) 0.3203(5) 0.4523(5) 0.113(3) Uani 1 1 d . . . . .
H31A H 0.575688 0.337498 0.489609 0.170 Uiso 1 1 calc R U . . .
H31B H 0.568442 0.278157 0.440846 0.170 Uiso 1 1 calc R U . . .
H31C H 0.574596 0.349490 0.415392 0.170 Uiso 1 1 calc R U . . .
C32 C 0.6911(4) 0.2950(3) 0.4116(3) 0.080(2) Uani 1 1 d . . . . .
H32A H 0.672171 0.324653 0.375855 0.120 Uiso 1 1 calc R U . . .
H32B H 0.675738 0.251304 0.398407 0.120 Uiso 1 1 calc R U . . .
H32C H 0.741316 0.296702 0.422539 0.120 Uiso 1 1 calc R U . . .
C33 C 0.6905(6) 0.2665(4) 0.5251(4) 0.120(4) Uani 1 1 d . . . . .
H33A H 0.740326 0.260862 0.534443 0.180 Uiso 1 1 calc R U . . .
H33B H 0.667808 0.225105 0.513047 0.180 Uiso 1 1 calc R U . . .
H33C H 0.678603 0.283166 0.563626 0.180 Uiso 1 1 calc R U . . .
C34 C 0.6521(3) 0.5194(2) 0.5364(3) 0.0543(12) Uani 1 1 d D U . . .
C35 C 0.5829(6) 0.5035(8) 0.4925(7) 0.078(5) Uani 0.406(10) 1 d D U P C 1
H35A H 0.573753 0.531164 0.454157 0.116 Uiso 0.406(10) 1 calc R U P C 1
H35B H 0.547466 0.510309 0.515667 0.116 Uiso 0.406(10) 1 calc R U P C 1
H35C H 0.582286 0.458520 0.479006 0.116 Uiso 0.406(10) 1 calc R U P C 1
C36 C 0.6604(10) 0.4869(8) 0.6030(6) 0.086(5) Uani 0.406(10) 1 d D U P C 1
H36A H 0.658922 0.440200 0.597463 0.129 Uiso 0.406(10) 1 calc R U P C 1
H36B H 0.623054 0.500459 0.621486 0.129 Uiso 0.406(10) 1 calc R U P C 1
H36C H 0.704500 0.499279 0.632142 0.129 Uiso 0.406(10) 1 calc R U P C 1
C37 C 0.6588(8) 0.5921(5) 0.5468(8) 0.072(4) Uani 0.406(10) 1 d D U P C 1
H37A H 0.704786 0.602206 0.573681 0.107 Uiso 0.406(10) 1 calc R U P C 1
H37B H 0.624399 0.606875 0.568466 0.107 Uiso 0.406(10) 1 calc R U P C 1
H37C H 0.651522 0.613554 0.504741 0.107 Uiso 0.406(10) 1 calc R U P C 1
C38 C 0.6070(5) 0.5557(5) 0.4781(5) 0.070(3) Uani 0.594(10) 1 d D U P C 2
H38A H 0.634980 0.587221 0.462484 0.105 Uiso 0.594(10) 1 calc R U P C 2
H38B H 0.569905 0.577720 0.491233 0.105 Uiso 0.594(10) 1 calc R U P C 2
H38C H 0.587357 0.525216 0.443290 0.105 Uiso 0.594(10) 1 calc R U P C 2
C39 C 0.6103(5) 0.4657(4) 0.5555(6) 0.066(3) Uani 0.594(10) 1 d D U P C 2
H39A H 0.587826 0.440737 0.517005 0.099 Uiso 0.594(10) 1 calc R U P C 2
H39B H 0.575460 0.484002 0.574769 0.099 Uiso 0.594(10) 1 calc R U P C 2
H39C H 0.640735 0.437633 0.587139 0.099 Uiso 0.594(10) 1 calc R U P C 2
C40 C 0.6808(6) 0.5636(6) 0.5913(6) 0.083(4) Uani 0.594(10) 1 d D U P C 2
H40A H 0.712197 0.539888 0.626331 0.125 Uiso 0.594(10) 1 calc R U P C 2
H40B H 0.643331 0.581576 0.607171 0.125 Uiso 0.594(10) 1 calc R U P C 2
H40C H 0.705720 0.598350 0.576628 0.125 Uiso 0.594(10) 1 calc R U P C 2
C41 C 0.7091(2) 0.6861(2) 0.4041(2) 0.0393(9) Uani 1 1 d . . . . .
C42 C 0.7357(3) 0.7052(2) 0.4690(2) 0.0467(11) Uani 1 1 d . . . . .
H42 H 0.772303 0.681281 0.495805 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7102(3) 0.7576(3) 0.4951(3) 0.0536(12) Uani 1 1 d . . . . .
H43 H 0.729094 0.769029 0.539185 0.064 Uiso 1 1 calc R U . . .
C44 C 0.6578(3) 0.7928(3) 0.4571(3) 0.0558(13) Uani 1 1 d . . . . .
H44 H 0.641942 0.830292 0.473806 0.067 Uiso 1 1 calc R U . . .
C45 C 0.6280(3) 0.7731(2) 0.3937(3) 0.0520(12) Uani 1 1 d . . . . .
H45 H 0.590538 0.796922 0.368159 0.062 Uiso 1 1 calc R U . . .
C46 C 0.6514(3) 0.7192(2) 0.3664(2) 0.0441(10) Uani 1 1 d . . . . .
C47 C 0.4630(3) 0.6890(4) 0.3130(3) 0.0714(18) Uani 1 1 d . . . . .
C48 C 0.4353(4) 0.6282(4) 0.2768(5) 0.106(3) Uani 1 1 d . . . . .
H48A H 0.473167 0.598454 0.278011 0.160 Uiso 1 1 calc R U . . .
H48B H 0.412285 0.638625 0.231705 0.160 Uiso 1 1 calc R U . . .
H48C H 0.402365 0.608103 0.297370 0.160 Uiso 1 1 calc R U . . .
C49 C 0.4915(4) 0.6730(6) 0.3841(4) 0.116(3) Uani 1 1 d . . . . .
H49A H 0.454691 0.656096 0.401552 0.173 Uiso 1 1 calc R U . . .
H49B H 0.510506 0.711835 0.407842 0.173 Uiso 1 1 calc R U . . .
H49C H 0.527762 0.640727 0.388807 0.173 Uiso 1 1 calc R U . . .
C50 C 0.4069(4) 0.7386(4) 0.3013(5) 0.106(3) Uani 1 1 d . . . . .
H50A H 0.391990 0.748437 0.254893 0.158 Uiso 1 1 calc R U . . .
H50B H 0.424249 0.777609 0.325487 0.158 Uiso 1 1 calc R U . . .
H50C H 0.368028 0.721868 0.315777 0.158 Uiso 1 1 calc R U . . .
C51 C 0.5904(3) 0.7126(2) 0.1608(2) 0.0457(10) Uani 1 1 d . . . . .
C52 C 0.5208(3) 0.6803(3) 0.1424(3) 0.0591(13) Uani 1 1 d . . . . .
H52A H 0.487823 0.706132 0.158058 0.089 Uiso 1 1 calc R U . . .
H52B H 0.524271 0.637589 0.161989 0.089 Uiso 1 1 calc R U . . .
H52C H 0.505143 0.676393 0.095113 0.089 Uiso 1 1 calc R U . . .
C53 C 0.5882(3) 0.7771(3) 0.1278(3) 0.0629(14) Uani 1 1 d . . . . .
H53A H 0.573142 0.771395 0.080698 0.094 Uiso 1 1 calc R U . . .
H53B H 0.634036 0.796372 0.139517 0.094 Uiso 1 1 calc R U . . .
H53C H 0.555955 0.805320 0.141789 0.094 Uiso 1 1 calc R U . . .
C54 C 0.6438(3) 0.6706(3) 0.1423(3) 0.0599(14) Uani 1 1 d . . . . .
H54A H 0.646313 0.629207 0.164535 0.090 Uiso 1 1 calc R U . . .
H54B H 0.688606 0.691751 0.155114 0.090 Uiso 1 1 calc R U . . .
H54C H 0.630884 0.663645 0.095343 0.090 Uiso 1 1 calc R U . . .
C55 C 0.5067(4) 0.4854(4) 0.2037(3) 0.0776(19) Uani 1 1 d . . . . .
H55A H 0.536245 0.486142 0.173272 0.093 Uiso 1 1 calc R U . . .
H55B H 0.482954 0.527192 0.201647 0.093 Uiso 1 1 calc R U . . .
C56 C 0.4563(6) 0.4317(6) 0.1882(6) 0.143(4) Uani 1 1 d . U . . .
H56A H 0.411509 0.447389 0.161636 0.171 Uiso 1 1 calc R U . . .
H56B H 0.473007 0.397852 0.163557 0.171 Uiso 1 1 calc R U . . .
C57 C 0.4494(5) 0.4070(6) 0.2481(5) 0.133(4) Uani 1 1 d . U . . .
H57A H 0.438086 0.360772 0.244631 0.159 Uiso 1 1 calc R U . . .
H57B H 0.413399 0.430273 0.262773 0.159 Uiso 1 1 calc R U . . .
C58 C 0.5192(5) 0.4184(5) 0.2933(5) 0.112(3) Uani 1 1 d . U . . .
H58A H 0.515160 0.426532 0.337776 0.134 Uiso 1 1 calc R U . . .
H58B H 0.548827 0.380405 0.294231 0.134 Uiso 1 1 calc R U . . .
K1 K 1.13386(5) 0.47446(5) 0.21634(5) 0.0419(2) Uani 1 1 d . . . . .
O10 O 1.0429(2) 0.46072(19) 0.09095(18) 0.0596(9) Uani 1 1 d . . . . .
O11 O 0.98994(17) 0.47445(19) 0.19733(18) 0.0556(9) Uani 1 1 d . . . . .
O12 O 1.2462(2) 0.5434(2) 0.1903(2) 0.0671(11) Uani 1 1 d . . . . .
O13 O 1.1727(2) 0.59607(18) 0.27203(17) 0.0565(9) Uani 1 1 d . . . . .
O14 O 1.1889(2) 0.34940(18) 0.21912(19) 0.0638(10) Uani 1 1 d . . . . .
O15 O 1.1589(2) 0.40426(17) 0.32981(18) 0.0611(10) Uani 1 1 d . . . . .
N1 N 1.1895(3) 0.4318(3) 0.1100(2) 0.0661(13) Uani 1 1 d . . . . .
N2 N 1.0760(2) 0.5192(2) 0.3225(2) 0.0505(10) Uani 1 1 d . . . . .
C59 C 1.1416(4) 0.4545(4) 0.0506(3) 0.081(2) Uani 1 1 d . . . . .
H59A H 1.157855 0.439603 0.013148 0.097 Uiso 1 1 calc R U . . .
H59B H 1.142658 0.501981 0.050448 0.097 Uiso 1 1 calc R U . . .
C60 C 1.0696(4) 0.4334(3) 0.0413(3) 0.0766(19) Uani 1 1 d . . . . .
H60A H 1.041602 0.447384 -0.001748 0.092 Uiso 1 1 calc R U . . .
H60B H 1.067582 0.386068 0.043261 0.092 Uiso 1 1 calc R U . . .
C61 C 0.9788(3) 0.4355(3) 0.0908(3) 0.0681(16) Uani 1 1 d . . . . .
H61A H 0.984123 0.390784 0.106733 0.082 Uiso 1 1 calc R U . . .
H61B H 0.948882 0.435310 0.046070 0.082 Uiso 1 1 calc R U . . .
C62 C 0.9465(3) 0.4750(3) 0.1333(3) 0.0616(14) Uani 1 1 d . . . . .
H62A H 0.939963 0.519564 0.116904 0.074 Uiso 1 1 calc R U . . .
H62B H 0.900995 0.457144 0.133136 0.074 Uiso 1 1 calc R U . . .
C63 C 0.9640(3) 0.5161(4) 0.2378(3) 0.0690(17) Uani 1 1 d . . . . .
H63A H 0.914582 0.507556 0.232362 0.083 Uiso 1 1 calc R U . . .
H63B H 0.969177 0.561202 0.225440 0.083 Uiso 1 1 calc R U . . .
C64 C 1.0026(3) 0.5056(4) 0.3072(3) 0.0707(17) Uani 1 1 d . . . . .
H64A H 0.981908 0.532943 0.334963 0.085 Uiso 1 1 calc R U . . .
H64B H 0.996383 0.460421 0.318656 0.085 Uiso 1 1 calc R U . . .
C65 C 1.2576(4) 0.4609(4) 0.1162(5) 0.091(2) Uani 1 1 d . . . . .
H65A H 1.271306 0.453203 0.075593 0.109 Uiso 1 1 calc R U . . .
H65B H 1.291419 0.438855 0.151614 0.109 Uiso 1 1 calc R U . . .
C66 C 1.2611(4) 0.5322(4) 0.1300(4) 0.084(2) Uani 1 1 d . . . . .
H66A H 1.307570 0.548546 0.131390 0.100 Uiso 1 1 calc R U . . .
H66B H 1.227624 0.555139 0.095111 0.100 Uiso 1 1 calc R U . . .
C67 C 1.2464(3) 0.6100(3) 0.2035(3) 0.0713(17) Uani 1 1 d . . . . .
H67A H 1.208348 0.631390 0.171610 0.086 Uiso 1 1 calc R U . . .
H67B H 1.290138 0.629384 0.200260 0.086 Uiso 1 1 calc R U . . .
C68 C 1.2379(4) 0.6189(4) 0.2704(3) 0.0779(19) Uani 1 1 d . . . . .
H68A H 1.274015 0.594959 0.301923 0.093 Uiso 1 1 calc R U . . .
H68B H 1.242149 0.664869 0.282302 0.093 Uiso 1 1 calc R U . . .
C69 C 1.1573(3) 0.6100(3) 0.3318(3) 0.0611(14) Uani 1 1 d . . . . .
H69A H 1.161330 0.656714 0.340266 0.073 Uiso 1 1 calc R U . . .
H69B H 1.190151 0.587716 0.367602 0.073 Uiso 1 1 calc R U . . .
C70 C 1.0862(3) 0.5884(3) 0.3283(3) 0.0607(14) Uani 1 1 d . . . . .
H70A H 1.073711 0.603156 0.367784 0.073 Uiso 1 1 calc R U . . .
H70B H 1.054471 0.609317 0.290667 0.073 Uiso 1 1 calc R U . . .
C71 C 1.1960(4) 0.3618(3) 0.1103(3) 0.0749(18) Uani 1 1 d . . . . .
H71A H 1.223180 0.349182 0.079886 0.090 Uiso 1 1 calc R U . . .
H71B H 1.149775 0.342604 0.094748 0.090 Uiso 1 1 calc R U . . .
C72 C 1.2297(4) 0.3355(3) 0.1762(4) 0.0756(18) Uani 1 1 d . . . . .
H72A H 1.235366 0.288533 0.173490 0.091 Uiso 1 1 calc R U . . .
H72B H 1.275690 0.354883 0.192617 0.091 Uiso 1 1 calc R U . . .
C73 C 1.2212(4) 0.3296(3) 0.2842(3) 0.0739(19) Uani 1 1 d . . . . .
H73A H 1.262932 0.355496 0.301837 0.089 Uiso 1 1 calc R U . . .
H73B H 1.234886 0.283980 0.284498 0.089 Uiso 1 1 calc R U . . .
C74 C 1.1721(4) 0.3383(3) 0.3250(3) 0.076(2) Uani 1 1 d . . . . .
H74A H 1.128767 0.315340 0.305244 0.091 Uiso 1 1 calc R U . . .
H74B H 1.191848 0.320220 0.368696 0.091 Uiso 1 1 calc R U . . .
C75 C 1.1195(4) 0.4165(3) 0.3753(3) 0.0677(16) Uani 1 1 d . . . . .
H75A H 1.142702 0.397396 0.417713 0.081 Uiso 1 1 calc R U . . .
H75B H 1.073674 0.396602 0.359990 0.081 Uiso 1 1 calc R U . . .
C76 C 1.1120(3) 0.4866(3) 0.3827(3) 0.0592(14) Uani 1 1 d . . . . .
H76A H 1.086649 0.494235 0.415914 0.071 Uiso 1 1 calc R U . . .
H76B H 1.158203 0.505756 0.398689 0.071 Uiso 1 1 calc R U . . .
O16 O 0.8979(3) 0.1307(3) 0.4222(3) 0.1019(17) Uani 1 1 d D . . . .
C77 C 0.9416(6) 0.1888(4) 0.3433(5) 0.120(3) Uani 1 1 d D . . . .
H77A H 0.977771 0.188816 0.320313 0.180 Uiso 1 1 calc R U . . .
H77B H 0.896675 0.186533 0.311852 0.180 Uiso 1 1 calc R U . . .
H77C H 0.944523 0.228255 0.368779 0.180 Uiso 1 1 calc R U . . .
C78 C 0.9503(4) 0.1334(4) 0.3865(4) 0.085(2) Uani 1 1 d D . . . .
H78A H 0.948288 0.093667 0.360694 0.102 Uiso 1 1 calc R U . . .
H78B H 0.996150 0.135401 0.417638 0.102 Uiso 1 1 calc R U . . .
C79 C 0.8974(5) 0.1861(4) 0.4573(4) 0.102(3) Uani 1 1 d D . . . .
H79A H 0.885611 0.223351 0.427839 0.123 Uiso 1 1 calc R U . . .
H79B H 0.943177 0.193566 0.487226 0.123 Uiso 1 1 calc R U . . .
C80 C 0.8433(6) 0.1775(6) 0.4959(6) 0.150(5) Uani 1 1 d D . . . .
H80A H 0.797425 0.177268 0.465966 0.225 Uiso 1 1 calc R U . . .
H80B H 0.846863 0.212976 0.526643 0.225 Uiso 1 1 calc R U . . .
H80C H 0.851315 0.136836 0.519579 0.225 Uiso 1 1 calc R U . . .
O17 O 0.9572(2) 0.7420(2) 0.4251(2) 0.0668(10) Uani 1 1 d . . . . .
C81 C 0.9966(5) 0.7535(4) 0.3305(4) 0.103(3) Uani 1 1 d . . . . .
H81A H 0.991644 0.735412 0.287230 0.155 Uiso 1 1 calc R U . . .
H81B H 1.042681 0.744168 0.357757 0.155 Uiso 1 1 calc R U . . .
H81C H 0.989792 0.799984 0.327162 0.155 Uiso 1 1 calc R U . . .
C82 C 0.9447(4) 0.7245(4) 0.3599(4) 0.085(2) Uani 1 1 d . . . . .
H82A H 0.898367 0.739087 0.336129 0.102 Uiso 1 1 calc R U . . .
H82B H 0.946252 0.677257 0.356433 0.102 Uiso 1 1 calc R U . . .
C83 C 0.9102(3) 0.7113(3) 0.4543(4) 0.0744(18) Uani 1 1 d . . . . .
H83A H 0.914721 0.664154 0.451726 0.089 Uiso 1 1 calc R U . . .
H83B H 0.862624 0.723252 0.431406 0.089 Uiso 1 1 calc R U . . .
C84 C 0.9255(4) 0.7319(4) 0.5241(4) 0.0803(19) Uani 1 1 d . . . . .
H84A H 0.917317 0.778092 0.526207 0.120 Uiso 1 1 calc R U . . .
H84B H 0.973610 0.722563 0.545678 0.120 Uiso 1 1 calc R U . . .
H84C H 0.895687 0.708635 0.545824 0.120 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 2.257(3) . ?
Ce1 O4 2.264(3) . ?
Ce1 O7 2.254(3) . ?
Ce1 O18 2.583(3) . ?
Ce1 C1 2.928(4) . ?
Ce1 C2 2.892(4) . ?
Ce1 C3 2.968(4) . ?
Ce1 C4 2.971(4) . ?
Ce1 C5 2.917(4) . ?
Ce1 C6 2.920(4) . ?
Ce2 O1 2.335(5) . ?
Ce2 O4 2.403(5) . ?
Ce2 O7 2.343(5) . ?
Ce2 O18 1.341(6) . ?
Si1 O1 1.586(3) . ?
Si1 O2 1.645(3) . ?
Si1 O3 1.636(4) . ?
Si1 C12 1.888(5) . ?
Si2 O4 1.590(3) . ?
Si2 O5 1.634(3) . ?
Si2 O6 1.642(4) . ?
Si2 C29 1.885(5) . ?
Si3 O7 1.588(3) . ?
Si3 O8 1.650(4) . ?
Si3 O9 1.642(3) . ?
Si3 C46 1.882(5) . ?
O2 C13 1.441(7) . ?
O3 C17 1.450(6) . ?
O5 C30 1.430(7) . ?
O6 C34 1.437(6) . ?
O8 C47 1.430(7) . ?
O9 C51 1.440(6) . ?
O18 C55 1.478(8) . ?
O18 C58 1.391(9) . ?
C1 C2 1.425(6) . ?
C1 C6 1.396(6) . ?
C1 C7 1.489(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.419(6) . ?
C3 C4 1.382(6) . ?
C3 C24 1.487(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.439(6) . ?
C5 C6 1.428(6) . ?
C5 C41 1.468(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(6) . ?
C7 C12 1.419(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(6) . ?
C13 C14 1.515(9) . ?
C13 C15 1.515(8) . ?
C13 C16 1.514(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.515(8) . ?
C17 C19 1.538(8) . ?
C17 C20 1.503(8) . ?
C17 C21 1.540(14) . ?
C17 C22 1.524(14) . ?
C17 C23 1.528(13) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.395(7) . ?
C24 C29 1.413(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.400(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(7) . ?
C30 C31 1.513(11) . ?
C30 C32 1.491(10) . ?
C30 C33 1.525(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.504(11) . ?
C34 C36 1.546(11) . ?
C34 C37 1.532(10) . ?
C34 C38 1.538(9) . ?
C34 C39 1.522(8) . ?
C34 C40 1.486(9) . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.409(6) . ?
C41 C46 1.412(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.404(7) . ?
C47 C48 1.515(11) . ?
C47 C49 1.516(11) . ?
C47 C50 1.506(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.515(7) . ?
C51 C53 1.515(7) . ?
C51 C54 1.518(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.492(11) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.420(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.507(13) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
K1 O10 2.843(4) . ?
K1 O11 2.827(4) . ?
K1 O12 2.859(4) . ?
K1 O13 2.825(4) . ?
K1 O14 2.830(4) . ?
K1 O15 2.765(4) . ?
K1 N1 2.923(5) . ?
K1 N2 2.958(4) . ?
O10 C60 1.427(7) . ?
O10 C61 1.395(8) . ?
O11 C62 1.421(6) . ?
O11 C63 1.419(7) . ?
O12 C66 1.417(8) . ?
O12 C67 1.419(8) . ?
O13 C68 1.409(7) . ?
O13 C69 1.420(7) . ?
O14 C72 1.412(7) . ?
O14 C73 1.435(7) . ?
O15 C74 1.411(7) . ?
O15 C75 1.429(7) . ?
N1 C59 1.461(9) . ?
N1 C65 1.478(9) . ?
N1 C71 1.466(8) . ?
N2 C64 1.460(7) . ?
N2 C70 1.460(7) . ?
N2 C76 1.471(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.483(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.495(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.502(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.516(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.496(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.488(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.500(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.491(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.482(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O16 C78 1.457(8) . ?
O16 C79 1.380(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C78 1.462(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.539(12) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O17 C82 1.397(8) . ?
O17 C83 1.418(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.483(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.505(10) . ?
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 Ce1 O4 114.32(12) . . ?
O1 Ce1 O18 80.66(12) . . ?
O1 Ce1 C1 75.86(11) . . ?
O1 Ce1 C2 78.01(12) . . ?
O1 Ce1 C3 103.05(12) . . ?
O1 Ce1 C4 126.84(11) . . ?
O1 Ce1 C5 125.41(11) . . ?
O1 Ce1 C6 98.23(11) . . ?
O4 Ce1 O18 78.22(12) . . ?
O4 Ce1 C1 124.93(12) . . ?
O4 Ce1 C2 97.82(12) . . ?
O4 Ce1 C3 76.27(11) . . ?
O4 Ce1 C4 79.21(12) . . ?
O4 Ce1 C5 103.73(12) . . ?
O4 Ce1 C6 128.14(12) . . ?
O7 Ce1 O1 109.16(12) . . ?
O7 Ce1 O4 125.69(12) . . ?
O7 Ce1 O18 78.36(12) . . ?
O7 Ce1 C1 95.64(12) . . ?
O7 Ce1 C2 122.16(12) . . ?
O7 Ce1 C3 123.42(12) . . ?
O7 Ce1 C4 99.57(12) . . ?
O7 Ce1 C5 73.95(12) . . ?
O7 Ce1 C6 73.02(12) . . ?
O18 Ce1 C1 152.33(12) . . ?
O18 Ce1 C2 154.38(13) . . ?
O18 Ce1 C3 153.37(12) . . ?
O18 Ce1 C4 150.14(12) . . ?
O18 Ce1 C5 146.93(12) . . ?
O18 Ce1 C6 149.29(12) . . ?
C1 Ce1 C3 49.40(12) . . ?
C1 Ce1 C4 57.23(12) . . ?
C2 Ce1 C1 28.34(12) . . ?
C2 Ce1 C3 27.99(12) . . ?
C2 Ce1 C4 48.85(12) . . ?
C2 Ce1 C5 58.68(12) . . ?
C2 Ce1 C6 49.41(12) . . ?
C3 Ce1 C4 26.92(12) . . ?
C5 Ce1 C1 50.07(12) . . ?
C5 Ce1 C3 49.49(12) . . ?
C5 Ce1 C4 28.27(12) . . ?
C5 Ce1 C6 28.33(12) . . ?
C6 Ce1 C1 27.62(12) . . ?
C6 Ce1 C3 57.06(12) . . ?
C6 Ce1 C4 48.96(12) . . ?
O1 Ce2 O4 106.63(18) . . ?
O1 Ce2 O7 103.6(2) . . ?
O7 Ce2 O4 115.8(2) . . ?
O18 Ce2 O1 114.8(3) . . ?
O18 Ce2 O4 106.6(3) . . ?
O18 Ce2 O7 109.7(3) . . ?
O1 Si1 O2 113.55(18) . . ?
O1 Si1 O3 116.74(18) . . ?
O1 Si1 C12 112.41(18) . . ?
O2 Si1 C12 106.96(19) . . ?
O3 Si1 O2 104.76(19) . . ?
O3 Si1 C12 101.24(19) . . ?
O4 Si2 O5 114.65(18) . . ?
O4 Si2 O6 115.11(19) . . ?
O4 Si2 C29 111.64(19) . . ?
O5 Si2 O6 103.59(19) . . ?
O5 Si2 C29 106.0(2) . . ?
O6 Si2 C29 104.83(19) . . ?
O7 Si3 O8 112.82(19) . . ?
O7 Si3 O9 115.08(18) . . ?
O7 Si3 C46 111.5(2) . . ?
O8 Si3 C46 106.2(2) . . ?
O9 Si3 O8 103.74(18) . . ?
O9 Si3 C46 106.81(19) . . ?
Si1 O1 Ce1 139.27(18) . . ?
Si1 O1 Ce2 170.7(2) . . ?
C13 O2 Si1 131.8(3) . . ?
C17 O3 Si1 132.7(3) . . ?
Si2 O4 Ce1 137.06(18) . . ?
Si2 O4 Ce2 166.5(2) . . ?
C30 O5 Si2 134.4(4) . . ?
C34 O6 Si2 130.4(3) . . ?
Si3 O7 Ce1 143.96(19) . . ?
Si3 O7 Ce2 175.2(2) . . ?
C47 O8 Si3 130.6(4) . . ?
C51 O9 Si3 129.1(3) . . ?
Ce2 O18 C55 115.5(4) . . ?
Ce2 O18 C58 133.2(5) . . ?
C55 O18 Ce1 118.2(3) . . ?
C58 O18 Ce1 131.2(4) . . ?
C58 O18 C55 108.6(5) . . ?
C2 C1 Ce1 74.5(2) . . ?
C2 C1 C7 121.6(4) . . ?
C6 C1 Ce1 75.9(2) . . ?
C6 C1 C2 118.9(4) . . ?
C6 C1 C7 119.4(4) . . ?
C7 C1 Ce1 123.5(3) . . ?
Ce1 C2 H2 114.4 . . ?
C1 C2 Ce1 77.2(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 Ce1 79.0(2) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 Ce1 73.0(2) . . ?
C2 C3 C24 117.2(4) . . ?
C4 C3 Ce1 76.7(2) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 C24 122.8(4) . . ?
C24 C3 Ce1 122.3(3) . . ?
Ce1 C4 H4 121.9 . . ?
C3 C4 Ce1 76.4(2) . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.7(4) . . ?
C5 C4 Ce1 73.8(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 Ce1 78.0(2) . . ?
C4 C5 C41 122.1(4) . . ?
C6 C5 Ce1 76.0(2) . . ?
C6 C5 C4 116.8(4) . . ?
C6 C5 C41 120.8(4) . . ?
C41 C5 Ce1 120.7(3) . . ?
Ce1 C6 H6 119.8 . . ?
C1 C6 Ce1 76.5(2) . . ?
C1 C6 C5 122.2(4) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 Ce1 75.7(2) . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C1 117.2(4) . . ?
C8 C7 C12 118.8(4) . . ?
C12 C7 C1 124.0(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(4) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.8(4) . . ?
C12 C11 H11 118.6 . . ?
C7 C12 Si1 124.1(3) . . ?
C11 C12 Si1 118.3(3) . . ?
C11 C12 C7 117.7(4) . . ?
O2 C13 C14 110.6(4) . . ?
O2 C13 C15 105.2(5) . . ?
O2 C13 C16 108.0(5) . . ?
C14 C13 C15 111.3(6) . . ?
C14 C13 C16 111.4(6) . . ?
C16 C13 C15 110.0(5) . . ?
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 108.3(5) . . ?
O3 C17 C19 103.9(5) . . ?
O3 C17 C20 110.0(5) . . ?
O3 C17 C21 108.9(16) . . ?
O3 C17 C22 110.1(16) . . ?
O3 C17 C23 108.3(12) . . ?
C18 C17 C19 109.3(6) . . ?
C20 C17 C18 113.4(6) . . ?
C20 C17 C19 111.5(6) . . ?
C22 C17 C21 109.6(12) . . ?
C22 C17 C23 110.6(12) . . ?
C23 C17 C21 109.3(12) . . ?
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 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C3 117.2(4) . . ?
C25 C24 C29 119.8(4) . . ?
C29 C24 C3 122.9(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.2(5) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(5) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(5) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 118.4 . . ?
C27 C28 C29 123.2(5) . . ?
C29 C28 H28 118.4 . . ?
C24 C29 Si2 125.2(4) . . ?
C28 C29 Si2 118.1(4) . . ?
C28 C29 C24 116.7(4) . . ?
O5 C30 C31 107.5(6) . . ?
O5 C30 C32 110.8(5) . . ?
O5 C30 C33 105.0(6) . . ?
C31 C30 C33 109.9(7) . . ?
C32 C30 C31 111.4(6) . . ?
C32 C30 C33 112.0(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 C35 115.4(7) . . ?
O6 C34 C36 102.7(7) . . ?
O6 C34 C37 110.0(7) . . ?
O6 C34 C38 106.5(5) . . ?
O6 C34 C39 111.8(5) . . ?
O6 C34 C40 106.0(6) . . ?
C35 C34 C36 109.8(8) . . ?
C35 C34 C37 110.0(8) . . ?
C37 C34 C36 108.5(8) . . ?
C39 C34 C38 109.1(6) . . ?
C40 C34 C38 111.3(7) . . ?
C40 C34 C39 112.0(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C5 118.6(4) . . ?
C42 C41 C46 118.1(4) . . ?
C46 C41 C5 123.2(4) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(5) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.5(5) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C46 122.1(5) . . ?
C46 C45 H45 118.9 . . ?
C41 C46 Si3 124.3(3) . . ?
C45 C46 Si3 116.5(4) . . ?
C45 C46 C41 118.1(5) . . ?
O8 C47 C48 109.2(5) . . ?
O8 C47 C49 110.4(6) . . ?
O8 C47 C50 106.3(6) . . ?
C48 C47 C49 108.7(8) . . ?
C50 C47 C48 109.1(7) . . ?
C50 C47 C49 113.0(7) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O9 C51 C52 112.1(4) . . ?
O9 C51 C53 106.3(4) . . ?
O9 C51 C54 107.4(4) . . ?
C52 C51 C54 110.5(5) . . ?
C53 C51 C52 111.1(5) . . ?
C53 C51 C54 109.2(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O18 C55 H55A 110.9 . . ?
O18 C55 H55B 110.9 . . ?
O18 C55 C56 104.1(7) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 110.9 . . ?
C56 C55 H55B 110.9 . . ?
C55 C56 H56A 110.3 . . ?
C55 C56 H56B 110.3 . . ?
H56A C56 H56B 108.6 . . ?
C57 C56 C55 107.0(9) . . ?
C57 C56 H56A 110.3 . . ?
C57 C56 H56B 110.3 . . ?
C56 C57 H57A 111.1 . . ?
C56 C57 H57B 111.1 . . ?
C56 C57 C58 103.1(8) . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 H57A 111.1 . . ?
C58 C57 H57B 111.1 . . ?
O18 C58 C57 107.5(7) . . ?
O18 C58 H58A 110.2 . . ?
O18 C58 H58B 110.2 . . ?
C57 C58 H58A 110.2 . . ?
C57 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
O10 K1 O12 102.58(13) . . ?
O10 K1 N1 61.35(14) . . ?
O10 K1 N2 117.87(12) . . ?
O11 K1 O10 58.41(11) . . ?
O11 K1 O12 144.02(13) . . ?
O11 K1 O14 112.71(13) . . ?
O11 K1 N1 118.41(14) . . ?
O11 K1 N2 60.98(12) . . ?
O12 K1 N1 61.16(15) . . ?
O12 K1 N2 118.79(13) . . ?
O13 K1 O10 121.90(12) . . ?
O13 K1 O11 102.88(12) . . ?
O13 K1 O12 58.88(12) . . ?
O13 K1 O14 138.97(12) . . ?
O13 K1 N1 118.73(14) . . ?
O13 K1 N2 61.01(12) . . ?
O14 K1 O10 94.64(12) . . ?
O14 K1 O12 98.11(13) . . ?
O14 K1 N1 60.51(14) . . ?
O14 K1 N2 120.37(13) . . ?
O15 K1 O10 134.40(12) . . ?
O15 K1 O11 94.19(12) . . ?
O15 K1 O12 117.64(13) . . ?
O15 K1 O13 97.96(11) . . ?
O15 K1 O14 60.79(12) . . ?
O15 K1 N1 120.08(14) . . ?
O15 K1 N2 60.88(13) . . ?
N1 K1 N2 179.02(15) . . ?
C60 O10 K1 117.7(4) . . ?
C61 O10 K1 114.3(3) . . ?
C61 O10 C60 112.1(5) . . ?
C62 O11 K1 119.5(3) . . ?
C63 O11 K1 116.1(3) . . ?
C63 O11 C62 110.4(4) . . ?
C66 O12 K1 117.5(4) . . ?
C66 O12 C67 110.6(5) . . ?
C67 O12 K1 114.6(3) . . ?
C68 O13 K1 116.9(4) . . ?
C68 O13 C69 112.1(5) . . ?
C69 O13 K1 117.5(3) . . ?
C72 O14 K1 117.9(4) . . ?
C72 O14 C73 112.0(5) . . ?
C73 O14 K1 111.3(3) . . ?
C74 O15 K1 116.6(3) . . ?
C74 O15 C75 111.9(5) . . ?
C75 O15 K1 119.6(3) . . ?
C59 N1 K1 106.1(3) . . ?
C59 N1 C65 109.6(6) . . ?
C59 N1 C71 111.5(6) . . ?
C65 N1 K1 110.0(4) . . ?
C71 N1 K1 110.6(4) . . ?
C71 N1 C65 109.1(5) . . ?
C64 N2 K1 110.3(3) . . ?
C64 N2 C70 108.9(5) . . ?
C64 N2 C76 110.4(4) . . ?
C70 N2 K1 107.6(3) . . ?
C70 N2 C76 110.8(4) . . ?
C76 N2 K1 108.7(3) . . ?
N1 C59 H59A 108.5 . . ?
N1 C59 H59B 108.5 . . ?
N1 C59 C60 115.1(6) . . ?
H59A C59 H59B 107.5 . . ?
C60 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
O10 C60 C59 109.2(5) . . ?
O10 C60 H60A 109.8 . . ?
O10 C60 H60B 109.8 . . ?
C59 C60 H60A 109.8 . . ?
C59 C60 H60B 109.8 . . ?
H60A C60 H60B 108.3 . . ?
O10 C61 H61A 109.7 . . ?
O10 C61 H61B 109.7 . . ?
O10 C61 C62 110.0(5) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
O11 C62 C61 108.8(5) . . ?
O11 C62 H62A 109.9 . . ?
O11 C62 H62B 109.9 . . ?
C61 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O11 C63 H63A 109.8 . . ?
O11 C63 H63B 109.8 . . ?
O11 C63 C64 109.5(5) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
N2 C64 C63 115.4(5) . . ?
N2 C64 H64A 108.4 . . ?
N2 C64 H64B 108.4 . . ?
C63 C64 H64A 108.4 . . ?
C63 C64 H64B 108.4 . . ?
H64A C64 H64B 107.5 . . ?
N1 C65 H65A 108.6 . . ?
N1 C65 H65B 108.6 . . ?
N1 C65 C66 114.6(6) . . ?
H65A C65 H65B 107.6 . . ?
C66 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
O12 C66 C65 109.1(6) . . ?
O12 C66 H66A 109.9 . . ?
O12 C66 H66B 109.9 . . ?
C65 C66 H66A 109.9 . . ?
C65 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
O12 C67 H67A 110.0 . . ?
O12 C67 H67B 110.0 . . ?
O12 C67 C68 108.5(5) . . ?
H67A C67 H67B 108.4 . . ?
C68 C67 H67A 110.0 . . ?
C68 C67 H67B 110.0 . . ?
O13 C68 C67 108.7(5) . . ?
O13 C68 H68A 109.9 . . ?
O13 C68 H68B 109.9 . . ?
C67 C68 H68A 109.9 . . ?
C67 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
O13 C69 H69A 109.9 . . ?
O13 C69 H69B 109.9 . . ?
O13 C69 C70 109.0(5) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 109.9 . . ?
C70 C69 H69B 109.9 . . ?
N2 C70 C69 114.7(5) . . ?
N2 C70 H70A 108.6 . . ?
N2 C70 H70B 108.6 . . ?
C69 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
N1 C71 H71A 109.0 . . ?
N1 C71 H71B 109.0 . . ?
N1 C71 C72 112.8(6) . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
O14 C72 C71 109.6(5) . . ?
O14 C72 H72A 109.7 . . ?
O14 C72 H72B 109.7 . . ?
C71 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
O14 C73 H73A 109.9 . . ?
O14 C73 H73B 109.9 . . ?
O14 C73 C74 109.1(5) . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
O15 C74 C73 109.2(5) . . ?
O15 C74 H74A 109.8 . . ?
O15 C74 H74B 109.8 . . ?
C73 C74 H74A 109.8 . . ?
C73 C74 H74B 109.8 . . ?
H74A C74 H74B 108.3 . . ?
O15 C75 H75A 109.7 . . ?
O15 C75 H75B 109.7 . . ?
O15 C75 C76 109.9(5) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.7 . . ?
C76 C75 H75B 109.7 . . ?
N2 C76 C75 113.8(5) . . ?
N2 C76 H76A 108.8 . . ?
N2 C76 H76B 108.8 . . ?
C75 C76 H76A 108.8 . . ?
C75 C76 H76B 108.8 . . ?
H76A C76 H76B 107.7 . . ?
C79 O16 C78 111.2(7) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
O16 C78 C77 112.1(7) . . ?
O16 C78 H78A 109.2 . . ?
O16 C78 H78B 109.2 . . ?
C77 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
O16 C79 H79A 110.2 . . ?
O16 C79 H79B 110.2 . . ?
O16 C79 C80 107.5(8) . . ?
H79A C79 H79B 108.5 . . ?
C80 C79 H79A 110.2 . . ?
C80 C79 H79B 110.2 . . ?
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 . . ?
C82 O17 C83 110.7(5) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
O17 C82 C81 110.6(6) . . ?
O17 C82 H82A 109.5 . . ?
O17 C82 H82B 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
O17 C83 H83A 110.0 . . ?
O17 C83 H83B 110.0 . . ?
O17 C83 C84 108.5(5) . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
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
Ce1 O18 C55 C56 160.7(7) . . . . ?
Ce1 O18 C58 C57 -177.1(6) . . . . ?
Ce1 C1 C2 C3 -69.0(4) . . . . ?
Ce1 C1 C6 C5 63.2(4) . . . . ?
Ce1 C1 C7 C8 145.2(3) . . . . ?
Ce1 C1 C7 C12 -35.3(6) . . . . ?
Ce1 C2 C3 C4 -63.0(3) . . . . ?
Ce1 C2 C3 C24 118.2(3) . . . . ?
Ce1 C3 C4 C5 -60.8(4) . . . . ?
Ce1 C3 C24 C25 142.6(3) . . . . ?
Ce1 C3 C24 C29 -35.7(6) . . . . ?
Ce1 C4 C5 C6 -67.3(3) . . . . ?
Ce1 C4 C5 C41 118.9(4) . . . . ?
Ce1 C5 C6 C1 -63.6(4) . . . . ?
Ce1 C5 C41 C42 129.6(4) . . . . ?
Ce1 C5 C41 C46 -52.2(5) . . . . ?
Ce2 O18 C55 C56 159.0(7) . . . . ?
Ce2 O18 C58 C57 -174.1(7) . . . . ?
Si1 O2 C13 C14 44.2(7) . . . . ?
Si1 O2 C13 C15 164.5(4) . . . . ?
Si1 O2 C13 C16 -78.0(6) . . . . ?
Si1 O3 C17 C18 77.0(7) . . . . ?
Si1 O3 C17 C19 -166.8(5) . . . . ?
Si1 O3 C17 C20 -47.4(7) . . . . ?
Si1 O3 C17 C21 7.8(17) . . . . ?
Si1 O3 C17 C22 128.0(16) . . . . ?
Si1 O3 C17 C23 -110.9(16) . . . . ?
Si2 O5 C30 C31 -85.3(7) . . . . ?
Si2 O5 C30 C32 36.6(9) . . . . ?
Si2 O5 C30 C33 157.7(6) . . . . ?
Si2 O6 C34 C35 -15.0(9) . . . . ?
Si2 O6 C34 C36 104.4(8) . . . . ?
Si2 O6 C34 C37 -140.2(8) . . . . ?
Si2 O6 C34 C38 -67.0(7) . . . . ?
Si2 O6 C34 C39 52.2(7) . . . . ?
Si2 O6 C34 C40 174.4(6) . . . . ?
Si3 O8 C47 C48 -68.3(8) . . . . ?
Si3 O8 C47 C49 51.2(9) . . . . ?
Si3 O8 C47 C50 174.1(5) . . . . ?
Si3 O9 C51 C52 25.3(6) . . . . ?
Si3 O9 C51 C53 146.9(4) . . . . ?
Si3 O9 C51 C54 -96.2(5) . . . . ?
O1 Ce2 O18 C55 -53.3(5) . . . . ?
O1 Ce2 O18 C58 105.8(8) . . . . ?
O1 Si1 O2 C13 24.6(5) . . . . ?
O1 Si1 O3 C17 58.4(5) . . . . ?
O1 Si1 C12 C7 40.4(4) . . . . ?
O1 Si1 C12 C11 -138.8(4) . . . . ?
O2 Si1 O1 Ce1 -168.7(3) . . . . ?
O2 Si1 O3 C17 -68.1(4) . . . . ?
O2 Si1 C12 C7 165.7(4) . . . . ?
O2 Si1 C12 C11 -13.5(4) . . . . ?
O3 Si1 O1 Ce1 69.3(3) . . . . ?
O3 Si1 O2 C13 153.1(4) . . . . ?
O3 Si1 C12 C7 -84.9(4) . . . . ?
O3 Si1 C12 C11 95.9(4) . . . . ?
O4 Ce2 O18 C55 -171.1(4) . . . . ?
O4 Ce2 O18 C58 -12.0(9) . . . . ?
O4 Si2 O5 C30 28.0(6) . . . . ?
O4 Si2 O6 C34 57.6(5) . . . . ?
O4 Si2 C29 C24 45.5(5) . . . . ?
O4 Si2 C29 C28 -132.9(4) . . . . ?
O5 Si2 O4 Ce1 -172.1(3) . . . . ?
O5 Si2 O4 Ce2 165.7(9) . . . . ?
O5 Si2 O6 C34 -68.4(4) . . . . ?
O5 Si2 C29 C24 171.0(4) . . . . ?
O5 Si2 C29 C28 -7.4(4) . . . . ?
O6 Si2 O4 Ce1 67.8(3) . . . . ?
O6 Si2 O4 Ce2 45.7(10) . . . . ?
O6 Si2 O5 C30 154.3(6) . . . . ?
O6 Si2 C29 C24 -79.8(4) . . . . ?
O6 Si2 C29 C28 101.9(4) . . . . ?
O7 Ce2 O18 C55 62.8(5) . . . . ?
O7 Ce2 O18 C58 -138.1(8) . . . . ?
O7 Si3 O8 C47 34.9(6) . . . . ?
O7 Si3 O9 C51 47.4(4) . . . . ?
O7 Si3 C46 C41 23.6(4) . . . . ?
O7 Si3 C46 C45 -143.7(4) . . . . ?
O8 Si3 O7 Ce1 -157.4(3) . . . . ?
O8 Si3 O9 C51 -76.3(4) . . . . ?
O8 Si3 C46 C41 146.9(4) . . . . ?
O8 Si3 C46 C45 -20.4(4) . . . . ?
O9 Si3 O7 Ce1 83.8(4) . . . . ?
O9 Si3 O8 C47 160.1(5) . . . . ?
O9 Si3 C46 C41 -102.9(4) . . . . ?
O9 Si3 C46 C45 89.8(4) . . . . ?
O18 C55 C56 C57 23.3(13) . . . . ?
C1 C2 C3 Ce1 68.1(4) . . . . ?
C1 C2 C3 C4 5.1(6) . . . . ?
C1 C2 C3 C24 -173.8(4) . . . . ?
C1 C7 C8 C9 -179.3(4) . . . . ?
C1 C7 C12 Si1 0.1(6) . . . . ?
C1 C7 C12 C11 179.4(4) . . . . ?
C2 C1 C6 Ce1 -63.0(3) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
C2 C1 C7 C8 -123.1(5) . . . . ?
C2 C1 C7 C12 56.4(6) . . . . ?
C2 C3 C4 Ce1 61.2(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C2 C3 C24 C25 56.2(6) . . . . ?
C2 C3 C24 C29 -122.1(5) . . . . ?
C3 C4 C5 Ce1 62.1(4) . . . . ?
C3 C4 C5 C6 -5.2(6) . . . . ?
C3 C4 C5 C41 -179.0(4) . . . . ?
C3 C24 C25 C26 -177.1(5) . . . . ?
C3 C24 C29 Si2 -1.5(6) . . . . ?
C3 C24 C29 C28 176.9(4) . . . . ?
C4 C3 C24 C25 -122.6(5) . . . . ?
C4 C3 C24 C29 59.1(6) . . . . ?
C4 C5 C6 Ce1 68.5(3) . . . . ?
C4 C5 C6 C1 4.9(6) . . . . ?
C4 C5 C41 C42 34.6(6) . . . . ?
C4 C5 C41 C46 -147.2(4) . . . . ?
C5 C41 C42 C43 173.6(4) . . . . ?
C5 C41 C46 Si3 20.8(6) . . . . ?
C5 C41 C46 C45 -172.1(4) . . . . ?
C6 C1 C2 Ce1 63.7(3) . . . . ?
C6 C1 C2 C3 -5.3(6) . . . . ?
C6 C1 C7 C8 53.1(6) . . . . ?
C6 C1 C7 C12 -127.4(5) . . . . ?
C6 C5 C41 C42 -139.0(4) . . . . ?
C6 C5 C41 C46 39.2(6) . . . . ?
C7 C1 C2 Ce1 -120.1(4) . . . . ?
C7 C1 C2 C3 170.9(4) . . . . ?
C7 C1 C6 Ce1 120.7(4) . . . . ?
C7 C1 C6 C5 -176.1(4) . . . . ?
C7 C8 C9 C10 -0.8(8) . . . . ?
C8 C7 C12 Si1 179.6(3) . . . . ?
C8 C7 C12 C11 -1.1(6) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C9 C10 C11 C12 -0.2(8) . . . . ?
C10 C11 C12 Si1 180.0(4) . . . . ?
C10 C11 C12 C7 0.7(7) . . . . ?
C12 Si1 O1 Ce1 -47.1(4) . . . . ?
C12 Si1 O2 C13 -99.9(5) . . . . ?
C12 Si1 O3 C17 -179.2(4) . . . . ?
C12 C7 C8 C9 1.2(7) . . . . ?
C24 C3 C4 Ce1 -120.1(4) . . . . ?
C24 C3 C4 C5 179.1(4) . . . . ?
C24 C25 C26 C27 0.8(8) . . . . ?
C25 C24 C29 Si2 -179.8(4) . . . . ?
C25 C24 C29 C28 -1.4(7) . . . . ?
C25 C26 C27 C28 -2.8(8) . . . . ?
C26 C27 C28 C29 2.7(8) . . . . ?
C27 C28 C29 Si2 177.9(4) . . . . ?
C27 C28 C29 C24 -0.6(7) . . . . ?
C29 Si2 O4 Ce1 -51.5(4) . . . . ?
C29 Si2 O4 Ce2 -73.7(10) . . . . ?
C29 Si2 O5 C30 -95.6(6) . . . . ?
C29 Si2 O6 C34 -179.3(4) . . . . ?
C29 C24 C25 C26 1.3(7) . . . . ?
C41 C5 C6 Ce1 -117.6(4) . . . . ?
C41 C5 C6 C1 178.8(4) . . . . ?
C41 C42 C43 C44 -0.4(8) . . . . ?
C42 C41 C46 Si3 -161.0(3) . . . . ?
C42 C41 C46 C45 6.1(6) . . . . ?
C42 C43 C44 C45 3.9(8) . . . . ?
C43 C44 C45 C46 -2.2(8) . . . . ?
C44 C45 C46 Si3 165.3(4) . . . . ?
C44 C45 C46 C41 -2.9(7) . . . . ?
C46 Si3 O7 Ce1 -38.0(4) . . . . ?
C46 Si3 O8 C47 -87.5(5) . . . . ?
C46 Si3 O9 C51 171.8(4) . . . . ?
C46 C41 C42 C43 -4.6(7) . . . . ?
C55 O18 C58 C57 -13.9(11) . . . . ?
C55 C56 C57 C58 -31.1(14) . . . . ?
C56 C57 C58 O18 28.2(14) . . . . ?
C58 O18 C55 C56 -5.0(10) . . . . ?
K1 O10 C60 C59 -35.6(7) . . . . ?
K1 O10 C61 C62 55.0(5) . . . . ?
K1 O11 C62 C61 36.0(6) . . . . ?
K1 O11 C63 C64 -50.4(6) . . . . ?
K1 O12 C66 C65 -43.6(8) . . . . ?
K1 O12 C67 C68 50.5(6) . . . . ?
K1 O13 C68 C67 47.5(7) . . . . ?
K1 O13 C69 C70 -44.1(6) . . . . ?
K1 O14 C72 C71 -44.5(7) . . . . ?
K1 O14 C73 C74 52.5(6) . . . . ?
K1 O15 C74 C73 45.0(6) . . . . ?
K1 O15 C75 C76 -43.1(6) . . . . ?
K1 N1 C59 C60 -56.2(6) . . . . ?
K1 N1 C65 C66 -46.9(8) . . . . ?
K1 N1 C71 C72 -47.5(7) . . . . ?
K1 N2 C64 C63 -39.6(7) . . . . ?
K1 N2 C70 C69 -49.7(5) . . . . ?
K1 N2 C76 C75 -46.7(6) . . . . ?
O10 C61 C62 O11 -59.7(6) . . . . ?
O11 C63 C64 N2 61.8(8) . . . . ?
O12 C67 C68 O13 -64.8(8) . . . . ?
O13 C69 C70 N2 65.4(6) . . . . ?
O14 C73 C74 O15 -65.8(6) . . . . ?
O15 C75 C76 N2 61.2(7) . . . . ?
N1 C59 C60 O10 64.8(7) . . . . ?
N1 C65 C66 O12 62.2(9) . . . . ?
N1 C71 C72 O14 62.7(8) . . . . ?
C59 N1 C65 C66 69.3(8) . . . . ?
C59 N1 C71 C72 -165.2(6) . . . . ?
C60 O10 C61 C62 -167.8(5) . . . . ?
C61 O10 C60 C59 -171.3(5) . . . . ?
C62 O11 C63 C64 169.4(5) . . . . ?
C63 O11 C62 C61 174.7(5) . . . . ?
C64 N2 C70 C69 -169.3(5) . . . . ?
C64 N2 C76 C75 74.5(6) . . . . ?
C65 N1 C59 C60 -174.9(6) . . . . ?
C65 N1 C71 C72 73.5(7) . . . . ?
C66 O12 C67 C68 -174.0(6) . . . . ?
C67 O12 C66 C65 -177.7(6) . . . . ?
C68 O13 C69 C70 176.3(6) . . . . ?
C69 O13 C68 C67 -172.7(6) . . . . ?
C70 N2 C64 C63 78.3(7) . . . . ?
C70 N2 C76 C75 -164.8(5) . . . . ?
C71 N1 C59 C60 64.2(7) . . . . ?
C71 N1 C65 C66 -168.4(6) . . . . ?
C72 O14 C73 C74 -173.1(5) . . . . ?
C73 O14 C72 C71 -175.6(5) . . . . ?
C74 O15 C75 C76 175.3(5) . . . . ?
C75 O15 C74 C73 -172.1(5) . . . . ?
C76 N2 C64 C63 -159.8(6) . . . . ?
C76 N2 C70 C69 69.1(6) . . . . ?
C78 O16 C79 C80 -177.1(7) . . . . ?
C79 O16 C78 C77 -56.9(9) . . . . ?
C82 O17 C83 C84 -179.7(6) . . . . ?
C83 O17 C82 C81 -176.5(6) . . . . ?

_olex2_date_sample_data_collection 2022-08-29
_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 1.622
_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_ah482-2
_database_code_depnum_ccdc_archive 'CCDC 2239282'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;epfl
Switzerland
;
_audit_update_record             
;
2023-02-01 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-11-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H84 Ce O10 P Si3, C18 H36 K N2 O6, C4 H10 O'
_chemical_formula_sum            'C76 H130 Ce K N2 O17 P Si3'
_chemical_formula_weight         1638.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C84 H150 N2 O19 Si3 P1 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'
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'
P P 0.2955 0.4335 '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                   13.77347(11)
_cell_length_b                   45.4297(4)
_cell_length_c                   15.21804(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.1526(7)
_cell_angle_gamma                90
_cell_volume                     9507.90(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31229
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      76.4220
_cell_measurement_theta_min      3.0100
_shelx_estimated_absorpt_T_max   0.645
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    5.062
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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 dark blue'
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3480
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.1890
0 1 0 0.0450
0 -1 0 0.0501
0 1 -2 0.0584
0 -1 2 0.0888
-2 2 1 0.2338
0 -2 -1 0.0569
-1 -1 0 0.2422
1 1 0 0.1826
2 0 -1 0.1778
0 2 1 0.0825
-2 -28 -2 0.0749
-7 -7 6 0.2206
5 25 -1 0.0946
-2 -26 4 0.0942
6 -22 3 0.1335
1 1 2 0.1435
-3 27 1 0.1197
-6 21 0 0.1790
-2 22 -6 0.0712

_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.095
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
1.0005 -0.9988 0.0004 0.0500 -0.0627 -0.0852
-0.0002 0.9998 -0.0001 0.0209 0.0259 0.0067
0.0002 -0.9998 0.0001 -0.0209 -0.0259 -0.0067
-0.0011 0.9998 -1.9997 -0.0813 0.1424 -0.1240
0.0011 -0.9998 1.9997 0.0813 -0.1424 0.1240
-2.0006 1.9976 0.9990 -0.0490 0.0671 0.2358
-0.0000 -1.9995 -0.9995 -0.0928 0.0065 -0.0788
-1.0001 -1.0007 -0.0001 -0.0918 0.0110 0.0718
1.0001 1.0007 0.0001 0.0918 -0.0110 -0.0718
2.0002 0.0019 -0.9993 0.0907 -0.0154 -0.2224
0.0000 1.9995 0.9995 0.0928 -0.0065 0.0788
-1.8161 -28.2885 -1.8092 -0.8124 -0.5590 -0.1657
-7.2248 -7.0836 5.7483 -0.3665 -0.2519 0.8957
4.5174 25.3396 -1.0271 0.7974 0.5485 -0.2517
-2.0920 -26.4741 3.8033 -0.5075 -0.8290 0.2352
5.5137 -21.5271 2.5731 0.0721 -0.9096 -0.4092
1.0010 1.0007 1.9996 0.1940 -0.1275 0.0589
-3.4559 27.1115 0.9279 0.3692 0.7742 0.5141
-6.2353 21.1412 0.3877 0.0199 0.7537 0.6569
-1.6507 21.9871 -6.2141 0.0254 0.9913 -0.1292

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            62211
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.692
_diffrn_reflns_theta_min         3.067
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_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 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -30.00   0.75    2.00    --  -43.01 111.00 -82.00   68
  2  ω     42.00  84.00   0.75    2.00    --   43.01-111.00-175.00   56
  3  ω     49.00  74.50   0.75    8.00    --  112.00-111.00-175.00   34
  4  ω    116.00 141.50   0.75    8.00    --  112.00 111.00 -82.00   34
  5  ω   -115.00 -19.00   0.75    2.00    --  -43.01 -57.00 -90.00  128
  6  ω    -83.00  22.00   0.75    2.00    --  -43.01  19.00-150.00  140
  7  ω     20.00  57.50   0.75    2.00    --   43.01  37.00 120.00   50
  8  ω    122.00 177.50   0.75    8.00    --  112.00  77.00  30.00   74
  9  ω     87.00 141.00   0.75    8.00    --  112.00  61.00 120.00   72
 10  ω     81.00 107.25   0.75    8.00    --  112.00-111.00 -90.00   35
 11  ω    104.50 178.00   0.75    8.00    --  112.00  77.00  90.00   98
 12  ω     33.00 105.00   0.75    8.00    --  112.00 -94.00-180.00   96
 13  ω     83.00 176.00   0.75    8.00    --  112.00  61.00  60.00  124
 14  ω     74.00 100.25   0.75    8.00    --  112.00 -94.00 -60.00   35
 15  ω     76.00 131.50   0.75    8.00    --  112.00 -61.00   0.00   74
 16  ω     56.00 140.00   0.75    8.00    --  112.00 -61.00 150.00  112
 17  ω     58.00 104.50   0.75    8.00    --  112.00-111.00   0.00   62
 18  ω     89.00 174.50   0.75    8.00    --  112.00  61.00   0.00  114
;
_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      0.0708599000
_diffrn_orient_matrix_UB_12      0.0209043000
_diffrn_orient_matrix_UB_13      0.0510615000
_diffrn_orient_matrix_UB_21      -0.0368407000
_diffrn_orient_matrix_UB_22      0.0258527000
_diffrn_orient_matrix_UB_23      -0.0582649000
_diffrn_orient_matrix_UB_31      -0.0785177000
_diffrn_orient_matrix_UB_32      0.0067166000
_diffrn_orient_matrix_UB_33      0.0654065000
_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                18447
_reflns_number_total             19779
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         19779
_refine_ls_number_restraints     305
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.152
_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)+31.9927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1213
_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
 P1-C61 \\sim P1-C55 \\sim P1-C59 \\sim P1-C65 \\sim P1-C57 \\sim P1-C63
 with sigma of 0.02
 C57-C58 \\sim C64-C63 \\sim C66-C65 \\sim C59-C60 \\sim C55-C56 \\sim C61-C62
 with sigma of 0.02
 C51-C48 \\sim C54-C48 \\sim C53-C48 \\sim C50-C48 \\sim C49-C48 \\sim C52-C48
 with sigma of 0.02
 C51-C50 \\sim C49-C54 \\sim C53-C52
 with sigma of 0.02
 C46-C47 \\sim C45-C43 \\sim C44-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=
 Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(1)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=1-FVAR(2)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(2)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=1-FVAR(3)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B), C61(H61A,H61B), C63(H63A,
 H63B), C65(H65A,H65B), 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), C79(H79A,
 H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,H83B),
 C84(H84A,H84B), C86(H86A,H86B), C87(H87A,H87B)
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)
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), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C58(H58A,H58B,
 H58C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,
 H66B,H66C), C85(H85A,H85B,H85C), C88(H88A,H88B,H88C)
;
_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 0.18106(2) 0.39646(2) 0.35940(2) 0.02650(6) Uani 1 1 d . . . . .
K1 K 0.11251(6) 0.20946(2) 0.37382(6) 0.03532(19) Uani 1 1 d . . . . .
P1 P 0.16060(10) 0.47500(3) 0.25212(10) 0.0500(3) Uani 1 1 d D U . . .
Si1 Si 0.33979(7) 0.41637(2) 0.55395(7) 0.0278(2) Uani 1 1 d . . . . .
Si2 Si -0.07772(7) 0.38442(2) 0.39076(8) 0.0297(2) Uani 1 1 d . . . . .
Si3 Si 0.27764(8) 0.35762(3) 0.17023(7) 0.0322(2) Uani 1 1 d . . . . .
O1 O 0.2761(2) 0.42023(6) 0.46457(19) 0.0327(6) Uani 1 1 d . . . . .
O2 O 0.44691(18) 0.40099(6) 0.54583(18) 0.0303(6) Uani 1 1 d . . . . .
O3 O 0.3642(2) 0.44764(6) 0.6050(2) 0.0344(6) Uani 1 1 d . . . . .
O4 O 0.01680(18) 0.40086(6) 0.3613(2) 0.0336(6) Uani 1 1 d . . . . .
O5 O -0.09632(19) 0.38633(6) 0.49630(19) 0.0326(6) Uani 1 1 d . . . . .
O6 O -0.17923(19) 0.39735(7) 0.34310(19) 0.0348(6) Uani 1 1 d . . . . .
O7 O 0.2278(2) 0.38298(7) 0.22399(18) 0.0335(6) Uani 1 1 d . . . . .
O8 O 0.2015(2) 0.33349(7) 0.12360(18) 0.0353(6) Uani 1 1 d . . . . .
O9 O 0.3366(2) 0.37013(8) 0.08585(19) 0.0424(8) Uani 1 1 d . . . . .
O10 O 0.1757(2) 0.44531(7) 0.2928(2) 0.0426(7) Uani 1 1 d . . . . .
O11 O 0.1378(2) 0.22422(8) 0.1933(2) 0.0454(8) Uani 1 1 d . . . . .
O12 O 0.2325(2) 0.25565(7) 0.3311(2) 0.0405(7) Uani 1 1 d . . . . .
O13 O 0.1368(3) 0.14861(8) 0.3515(3) 0.0577(9) Uani 1 1 d . . . . .
O14 O 0.2611(3) 0.17862(8) 0.4774(2) 0.0472(8) Uani 1 1 d . . . . .
O15 O -0.0923(2) 0.20839(8) 0.3760(2) 0.0471(8) Uani 1 1 d . . . . .
O16 O 0.0210(2) 0.23255(9) 0.5171(2) 0.0498(9) Uani 1 1 d . . . . .
N1 N -0.0041(3) 0.17804(10) 0.2287(3) 0.0525(11) Uani 1 1 d . . . . .
N2 N 0.2313(3) 0.24119(9) 0.5212(2) 0.0408(9) Uani 1 1 d . . . . .
C1 C 0.2081(3) 0.35627(8) 0.5201(2) 0.0239(7) Uani 1 1 d . . . . .
C2 C 0.1141(3) 0.34976(9) 0.4818(2) 0.0271(8) Uani 1 1 d . . . . .
H2 H 0.057844 0.354316 0.512574 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1044(3) 0.33645(8) 0.3975(2) 0.0246(7) Uani 1 1 d . . . . .
C4 C 0.1865(3) 0.33209(8) 0.3493(3) 0.0262(7) Uani 1 1 d . . . . .
H4 H 0.178984 0.323453 0.292512 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2826(3) 0.34033(8) 0.3833(2) 0.0247(7) Uani 1 1 d . . . . .
C6 C 0.2894(3) 0.35091(8) 0.4723(2) 0.0247(7) Uani 1 1 d . . . . .
H6 H 0.352054 0.354386 0.499646 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2182(3) 0.36777(8) 0.6111(3) 0.0260(7) Uani 1 1 d . . . . .
C8 C 0.1645(3) 0.35398(9) 0.6749(3) 0.0304(8) Uani 1 1 d . . . . .
H8 H 0.122466 0.338121 0.658286 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1718(3) 0.36311(10) 0.7622(3) 0.0372(9) Uani 1 1 d . . . . .
H9 H 0.135409 0.353410 0.804824 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2319(3) 0.38627(11) 0.7865(3) 0.0393(10) Uani 1 1 d . . . . .
H10 H 0.237586 0.392542 0.846150 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2839(3) 0.40030(9) 0.7239(3) 0.0336(9) Uani 1 1 d . . . . .
H11 H 0.325523 0.416107 0.741980 0.040 Uiso 1 1 calc R U . . .
C12 C 0.2780(3) 0.39232(9) 0.6349(3) 0.0277(8) Uani 1 1 d . . . . .
C13 C 0.5343(3) 0.41274(10) 0.5112(3) 0.0405(10) Uani 1 1 d . . . . .
C14 C 0.5980(3) 0.38655(11) 0.4930(3) 0.0442(11) Uani 1 1 d . . . . .
H14A H 0.564619 0.373859 0.448933 0.066 Uiso 1 1 calc R U . . .
H14B H 0.611119 0.375406 0.547536 0.066 Uiso 1 1 calc R U . . .
H14C H 0.659494 0.393425 0.470860 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5108(4) 0.43052(15) 0.4300(4) 0.0690(18) Uani 1 1 d . . . . .
H15A H 0.571016 0.438440 0.407898 0.104 Uiso 1 1 calc R U . . .
H15B H 0.467595 0.446782 0.444023 0.104 Uiso 1 1 calc R U . . .
H15C H 0.478546 0.417961 0.384917 0.104 Uiso 1 1 calc R U . . .
C16 C 0.5847(3) 0.43253(12) 0.5822(4) 0.0559(14) Uani 1 1 d . . . . .
H16A H 0.594859 0.421366 0.637086 0.084 Uiso 1 1 calc R U . . .
H16B H 0.543610 0.449674 0.592435 0.084 Uiso 1 1 calc R U . . .
H16C H 0.647560 0.439122 0.562374 0.084 Uiso 1 1 calc R U . . .
C17 C 0.3157(3) 0.47546(10) 0.6042(4) 0.0448(12) Uani 1 1 d . . . . .
C18 C 0.2073(3) 0.47105(12) 0.6146(5) 0.0639(17) Uani 1 1 d . . . . .
H18A H 0.175025 0.490262 0.615918 0.096 Uiso 1 1 calc R U . . .
H18B H 0.197603 0.460542 0.669681 0.096 Uiso 1 1 calc R U . . .
H18C H 0.179546 0.459523 0.564940 0.096 Uiso 1 1 calc R U . . .
C19 C 0.3309(5) 0.49088(13) 0.5169(5) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.304579 0.478613 0.468273 0.112 Uiso 1 1 calc R U . . .
H19B H 0.400610 0.494015 0.510648 0.112 Uiso 1 1 calc R U . . .
H19C H 0.297389 0.509915 0.515715 0.112 Uiso 1 1 calc R U . . .
C20 C 0.3612(5) 0.49251(14) 0.6820(5) 0.086(3) Uani 1 1 d . . . . .
H20A H 0.328785 0.511629 0.686193 0.129 Uiso 1 1 calc R U . . .
H20B H 0.430471 0.495561 0.673552 0.129 Uiso 1 1 calc R U . . .
H20C H 0.353543 0.481339 0.736228 0.129 Uiso 1 1 calc R U . . .
C21 C 0.0067(3) 0.32594(8) 0.3635(2) 0.0255(7) Uani 1 1 d . . . . .
C22 C -0.0004(3) 0.29676(9) 0.3355(3) 0.0329(9) Uani 1 1 d . . . . .
H22 H 0.056601 0.284985 0.335155 0.040 Uiso 1 1 calc R U . . .
C23 C -0.0902(3) 0.28461(10) 0.3079(3) 0.0359(9) Uani 1 1 d . . . . .
H23 H -0.094062 0.264814 0.287925 0.043 Uiso 1 1 calc R U . . .
C24 C -0.1731(3) 0.30159(10) 0.3099(3) 0.0361(9) Uani 1 1 d . . . . .
H24 H -0.234666 0.293414 0.292412 0.043 Uiso 1 1 calc R U . . .
C25 C -0.1662(3) 0.33069(10) 0.3376(3) 0.0338(9) Uani 1 1 d . . . . .
H25 H -0.223869 0.342142 0.338249 0.041 Uiso 1 1 calc R U . . .
C26 C -0.0771(3) 0.34385(9) 0.3646(3) 0.0289(8) Uani 1 1 d . . . . .
C27 C -0.0955(3) 0.41156(10) 0.5540(3) 0.0362(10) Uani 1 1 d . . . . .
C28 C 0.0094(3) 0.41939(12) 0.5826(4) 0.0557(15) Uani 1 1 d . . . . .
H28A H 0.040080 0.402647 0.613718 0.084 Uiso 1 1 calc R U . . .
H28B H 0.009888 0.436517 0.621744 0.084 Uiso 1 1 calc R U . . .
H28C H 0.045386 0.424032 0.530556 0.084 Uiso 1 1 calc R U . . .
C29 C -0.1450(3) 0.43782(10) 0.5072(3) 0.0435(11) Uani 1 1 d . . . . .
H29A H -0.105941 0.444265 0.458880 0.065 Uiso 1 1 calc R U . . .
H29B H -0.150939 0.454011 0.549153 0.065 Uiso 1 1 calc R U . . .
H29C H -0.209848 0.431999 0.483716 0.065 Uiso 1 1 calc R U . . .
C30 C -0.1514(4) 0.40259(12) 0.6327(3) 0.0495(12) Uani 1 1 d . . . . .
H30A H -0.215921 0.395430 0.612530 0.074 Uiso 1 1 calc R U . . .
H30B H -0.158328 0.419622 0.671380 0.074 Uiso 1 1 calc R U . . .
H30C H -0.116033 0.386926 0.665099 0.074 Uiso 1 1 calc R U . . .
C31 C -0.1981(3) 0.41033(11) 0.2571(3) 0.0420(11) Uani 1 1 d . . . . .
C32 C -0.1422(4) 0.39456(13) 0.1886(3) 0.0565(14) Uani 1 1 d . . . . .
H32A H -0.072240 0.396563 0.203036 0.085 Uiso 1 1 calc R U . . .
H32B H -0.158105 0.403230 0.130634 0.085 Uiso 1 1 calc R U . . .
H32C H -0.159832 0.373665 0.187703 0.085 Uiso 1 1 calc R U . . .
C33 C -0.3059(4) 0.4079(2) 0.2368(4) 0.089(3) Uani 1 1 d . . . . .
H33A H -0.324532 0.387098 0.233899 0.134 Uiso 1 1 calc R U . . .
H33B H -0.322779 0.417341 0.180086 0.134 Uiso 1 1 calc R U . . .
H33C H -0.340543 0.417703 0.283124 0.134 Uiso 1 1 calc R U . . .
C34 C -0.1655(5) 0.44251(13) 0.2626(4) 0.0726(18) Uani 1 1 d . . . . .
H34A H -0.204383 0.453051 0.304512 0.109 Uiso 1 1 calc R U . . .
H34B H -0.174512 0.451655 0.204448 0.109 Uiso 1 1 calc R U . . .
H34C H -0.096631 0.443419 0.282490 0.109 Uiso 1 1 calc R U . . .
C35 C 0.3682(3) 0.33472(8) 0.3348(3) 0.0268(8) Uani 1 1 d . . . . .
C36 C 0.4553(3) 0.32624(9) 0.3816(3) 0.0310(8) Uani 1 1 d . . . . .
H36 H 0.457922 0.326644 0.444111 0.037 Uiso 1 1 calc R U . . .
C37 C 0.5366(3) 0.31738(10) 0.3393(3) 0.0375(10) Uani 1 1 d . . . . .
H37 H 0.593954 0.311751 0.372730 0.045 Uiso 1 1 calc R U . . .
C38 C 0.5345(3) 0.31671(12) 0.2478(3) 0.0449(11) Uani 1 1 d . . . . .
H38 H 0.588784 0.309694 0.218068 0.054 Uiso 1 1 calc R U . . .
C39 C 0.4518(3) 0.32644(11) 0.2008(3) 0.0411(10) Uani 1 1 d . . . . .
H39 H 0.451709 0.326533 0.138379 0.049 Uiso 1 1 calc R U . . .
C40 C 0.3681(3) 0.33616(10) 0.2405(3) 0.0325(9) Uani 1 1 d . . . . .
C41 C 0.1137(3) 0.33944(11) 0.0710(3) 0.0364(9) Uani 1 1 d . U . . .
C42 C 0.0982(10) 0.3137(3) 0.0073(9) 0.056(3) Uani 0.60(2) 1 d D U P A 1
H42A H 0.095305 0.295321 0.040675 0.085 Uiso 0.60(2) 1 calc R U P A 1
H42B H 0.152362 0.312830 -0.031771 0.085 Uiso 0.60(2) 1 calc R U P A 1
H42C H 0.037134 0.316504 -0.027765 0.085 Uiso 0.60(2) 1 calc R U P A 1
C43 C 0.0331(9) 0.3400(4) 0.1327(8) 0.061(3) Uani 0.60(2) 1 d . U P A 1
H43A H -0.026268 0.347342 0.101773 0.092 Uiso 0.60(2) 1 calc R U P A 1
H43B H 0.050954 0.352928 0.182496 0.092 Uiso 0.60(2) 1 calc R U P A 1
H43C H 0.021839 0.320018 0.154320 0.092 Uiso 0.60(2) 1 calc R U P A 1
C44 C 0.1189(11) 0.3681(3) 0.0196(10) 0.064(4) Uani 0.60(2) 1 d D U P A 1
H44A H 0.173351 0.367179 -0.019215 0.096 Uiso 0.60(2) 1 calc R U P A 1
H44B H 0.128710 0.384548 0.060677 0.096 Uiso 0.60(2) 1 calc R U P A 1
H44C H 0.058088 0.370943 -0.015886 0.096 Uiso 0.60(2) 1 calc R U P A 1
C45 C 0.0708(17) 0.3098(5) 0.0449(17) 0.065(5) Uani 0.40(2) 1 d . U P A 2
H45A H 0.012572 0.312762 0.005868 0.098 Uiso 0.40(2) 1 calc R U P A 2
H45B H 0.053262 0.299195 0.097704 0.098 Uiso 0.40(2) 1 calc R U P A 2
H45C H 0.118763 0.298390 0.014080 0.098 Uiso 0.40(2) 1 calc R U P A 2
C46 C 0.0397(14) 0.3558(6) 0.1223(12) 0.054(4) Uani 0.40(2) 1 d D U P A 2
H46A H -0.024583 0.354128 0.091890 0.081 Uiso 0.40(2) 1 calc R U P A 2
H46B H 0.058101 0.376642 0.126960 0.081 Uiso 0.40(2) 1 calc R U P A 2
H46C H 0.037809 0.347353 0.181427 0.081 Uiso 0.40(2) 1 calc R U P A 2
C47 C 0.1379(14) 0.3562(6) -0.0103(13) 0.064(5) Uani 0.40(2) 1 d D U P A 2
H47A H 0.181060 0.344253 -0.045102 0.095 Uiso 0.40(2) 1 calc R U P A 2
H47B H 0.170497 0.374636 0.006728 0.095 Uiso 0.40(2) 1 calc R U P A 2
H47C H 0.077926 0.360494 -0.045608 0.095 Uiso 0.40(2) 1 calc R U P A 2
C48 C 0.3946(4) 0.39621(13) 0.0805(3) 0.0547(13) Uani 1 1 d D U . . .
C49 C 0.3405(19) 0.4222(5) 0.038(2) 0.075(5) Uani 0.48(3) 1 d D U P B 1
H49A H 0.380547 0.439962 0.044775 0.112 Uiso 0.48(3) 1 calc R U P B 1
H49B H 0.279065 0.425165 0.066118 0.112 Uiso 0.48(3) 1 calc R U P B 1
H49C H 0.327128 0.418179 -0.024963 0.112 Uiso 0.48(3) 1 calc R U P B 1
C50 C 0.4881(14) 0.3877(5) 0.0335(17) 0.078(5) Uani 0.48(3) 1 d D U P B 1
H50A H 0.469908 0.378080 -0.022647 0.117 Uiso 0.48(3) 1 calc R U P B 1
H50B H 0.527467 0.374218 0.070882 0.117 Uiso 0.48(3) 1 calc R U P B 1
H50C H 0.525812 0.405514 0.022551 0.117 Uiso 0.48(3) 1 calc R U P B 1
C51 C 0.4308(19) 0.4068(9) 0.1728(13) 0.059(5) Uani 0.48(3) 1 d D U P B 1
H51A H 0.477399 0.422883 0.167095 0.088 Uiso 0.48(3) 1 calc R U P B 1
H51B H 0.462601 0.390428 0.204994 0.088 Uiso 0.48(3) 1 calc R U P B 1
H51C H 0.375503 0.413746 0.204863 0.088 Uiso 0.48(3) 1 calc R U P B 1
C52 C 0.3192(14) 0.4202(5) 0.0551(17) 0.057(4) Uani 0.52(3) 1 d D U P B 2
H52A H 0.351944 0.439261 0.051349 0.086 Uiso 0.52(3) 1 calc R U P B 2
H52B H 0.270727 0.421174 0.099807 0.086 Uiso 0.52(3) 1 calc R U P B 2
H52C H 0.286833 0.415396 -0.002102 0.086 Uiso 0.52(3) 1 calc R U P B 2
C53 C 0.4522(13) 0.3909(4) -0.0022(12) 0.077(4) Uani 0.52(3) 1 d D U P B 2
H53A H 0.406783 0.386619 -0.052441 0.115 Uiso 0.52(3) 1 calc R U P B 2
H53B H 0.496146 0.374111 0.008065 0.115 Uiso 0.52(3) 1 calc R U P B 2
H53C H 0.490113 0.408477 -0.014678 0.115 Uiso 0.52(3) 1 calc R U P B 2
C54 C 0.4530(18) 0.4043(10) 0.1654(14) 0.070(5) Uani 0.52(3) 1 d D U P B 2
H54A H 0.484214 0.423516 0.158130 0.105 Uiso 0.52(3) 1 calc R U P B 2
H54B H 0.502900 0.389356 0.178410 0.105 Uiso 0.52(3) 1 calc R U P B 2
H54C H 0.409350 0.405389 0.214011 0.105 Uiso 0.52(3) 1 calc R U P B 2
C55 C 0.1360(7) 0.4758(2) 0.1379(5) 0.062(2) Uani 0.688(6) 1 d D U P C 1
H55A H 0.111195 0.495572 0.120634 0.075 Uiso 0.688(6) 1 calc R U P C 1
H55B H 0.197192 0.472511 0.108114 0.075 Uiso 0.688(6) 1 calc R U P C 1
C56 C 0.0618(12) 0.4527(3) 0.1072(12) 0.081(4) Uani 0.688(6) 1 d D U P C 1
H56A H 0.044017 0.455561 0.044532 0.121 Uiso 0.688(6) 1 calc R U P C 1
H56B H 0.003614 0.454526 0.141090 0.121 Uiso 0.688(6) 1 calc R U P C 1
H56C H 0.089889 0.433010 0.116155 0.121 Uiso 0.688(6) 1 calc R U P C 1
C57 C 0.2592(5) 0.50048(18) 0.2816(6) 0.0590(18) Uani 0.688(6) 1 d D U P C 1
H57A H 0.248989 0.519006 0.248133 0.071 Uiso 0.688(6) 1 calc R U P C 1
H57B H 0.258351 0.505229 0.345092 0.071 Uiso 0.688(6) 1 calc R U P C 1
C58 C 0.3575(9) 0.4876(3) 0.2624(13) 0.072(4) Uani 0.688(6) 1 d D U P C 1
H58A H 0.356968 0.481590 0.200482 0.108 Uiso 0.688(6) 1 calc R U P C 1
H58B H 0.370823 0.470436 0.300133 0.108 Uiso 0.688(6) 1 calc R U P C 1
H58C H 0.408174 0.502455 0.274007 0.108 Uiso 0.688(6) 1 calc R U P C 1
C59 C 0.0572(6) 0.49434(18) 0.3008(6) 0.0547(18) Uani 0.688(6) 1 d D U P C 1
H59A H 0.064980 0.515830 0.293051 0.066 Uiso 0.688(6) 1 calc R U P C 1
H59B H -0.004251 0.488372 0.268920 0.066 Uiso 0.688(6) 1 calc R U P C 1
C60 C 0.0507(7) 0.4875(2) 0.3985(6) 0.054(2) Uani 0.688(6) 1 d D U P C 1
H60A H 0.044520 0.466247 0.406715 0.082 Uiso 0.688(6) 1 calc R U P C 1
H60B H -0.006222 0.497462 0.420703 0.082 Uiso 0.688(6) 1 calc R U P C 1
H60C H 0.109647 0.494580 0.430960 0.082 Uiso 0.688(6) 1 calc R U P C 1
C61 C 0.0740(15) 0.4720(5) 0.1562(12) 0.067(3) Uani 0.312(6) 1 d D U P C 2
H61A H 0.007241 0.475121 0.175217 0.080 Uiso 0.312(6) 1 calc R U P C 2
H61B H 0.088002 0.487614 0.113294 0.080 Uiso 0.312(6) 1 calc R U P C 2
C62 C 0.080(3) 0.4421(5) 0.111(3) 0.073(6) Uani 0.312(6) 1 d D U P C 2
H62A H 0.095294 0.444784 0.049930 0.110 Uiso 0.312(6) 1 calc R U P C 2
H62B H 0.016719 0.432047 0.113626 0.110 Uiso 0.312(6) 1 calc R U P C 2
H62C H 0.130169 0.430133 0.141958 0.110 Uiso 0.312(6) 1 calc R U P C 2
C63 C 0.2735(10) 0.4827(4) 0.1944(11) 0.056(3) Uani 0.312(6) 1 d D U P C 2
H63A H 0.277606 0.469327 0.143256 0.067 Uiso 0.312(6) 1 calc R U P C 2
H63B H 0.272919 0.503210 0.172719 0.067 Uiso 0.312(6) 1 calc R U P C 2
C64 C 0.361(2) 0.4778(7) 0.259(3) 0.063(5) Uani 0.312(6) 1 d D U P C 2
H64A H 0.420426 0.477779 0.226993 0.094 Uiso 0.312(6) 1 calc R U P C 2
H64B H 0.353751 0.458903 0.288887 0.094 Uiso 0.312(6) 1 calc R U P C 2
H64C H 0.363579 0.493722 0.302613 0.094 Uiso 0.312(6) 1 calc R U P C 2
C65 C 0.1323(12) 0.5036(3) 0.3197(11) 0.057(3) Uani 0.312(6) 1 d D U P C 2
H65A H 0.185432 0.507284 0.364848 0.068 Uiso 0.312(6) 1 calc R U P C 2
H65B H 0.119540 0.521883 0.285513 0.068 Uiso 0.312(6) 1 calc R U P C 2
C66 C 0.0415(15) 0.4930(6) 0.3613(17) 0.061(5) Uani 0.312(6) 1 d D U P C 2
H66A H 0.002499 0.481159 0.318557 0.091 Uiso 0.312(6) 1 calc R U P C 2
H66B H 0.003344 0.509957 0.379156 0.091 Uiso 0.312(6) 1 calc R U P C 2
H66C H 0.059677 0.480939 0.412990 0.091 Uiso 0.312(6) 1 calc R U P C 2
C67 C 0.0289(4) 0.18686(15) 0.1414(4) 0.0645(17) Uani 1 1 d . . . . .
H67A H -0.023316 0.182329 0.096044 0.077 Uiso 1 1 calc R U . . .
H67B H 0.086406 0.174914 0.128141 0.077 Uiso 1 1 calc R U . . .
C68 C 0.0548(4) 0.21887(15) 0.1349(3) 0.0618(16) Uani 1 1 d . . . . .
H68A H 0.069842 0.223808 0.073752 0.074 Uiso 1 1 calc R U . . .
H68B H -0.000446 0.231232 0.151582 0.074 Uiso 1 1 calc R U . . .
C69 C 0.1755(4) 0.25307(11) 0.1819(3) 0.0484(12) Uani 1 1 d . . . . .
H69A H 0.125304 0.267865 0.194318 0.058 Uiso 1 1 calc R U . . .
H69B H 0.193610 0.255706 0.120351 0.058 Uiso 1 1 calc R U . . .
C70 C 0.2623(4) 0.25739(11) 0.2428(3) 0.0465(11) Uani 1 1 d . . . . .
H70A H 0.311370 0.242009 0.232597 0.056 Uiso 1 1 calc R U . . .
H70B H 0.291875 0.276855 0.232352 0.056 Uiso 1 1 calc R U . . .
C71 C 0.3113(3) 0.26190(11) 0.3932(3) 0.0475(12) Uani 1 1 d . . . . .
H71A H 0.347274 0.279425 0.373996 0.057 Uiso 1 1 calc R U . . .
H71B H 0.356828 0.245027 0.396871 0.057 Uiso 1 1 calc R U . . .
C72 C 0.2718(4) 0.26748(11) 0.4813(3) 0.0476(12) Uani 1 1 d . . . . .
H72A H 0.324622 0.275364 0.521429 0.057 Uiso 1 1 calc R U . . .
H72B H 0.220492 0.282702 0.474972 0.057 Uiso 1 1 calc R U . . .
C73 C 0.0079(4) 0.14608(13) 0.2404(4) 0.0628(16) Uani 1 1 d . . . . .
H73A H -0.013225 0.136040 0.184871 0.075 Uiso 1 1 calc R U . . .
H73B H -0.034705 0.139313 0.286651 0.075 Uiso 1 1 calc R U . . .
C74 C 0.1113(5) 0.13735(14) 0.2657(5) 0.0699(18) Uani 1 1 d . . . . .
H74A H 0.117387 0.115637 0.265564 0.084 Uiso 1 1 calc R U . . .
H74B H 0.155564 0.145467 0.222662 0.084 Uiso 1 1 calc R U . . .
C75 C 0.2271(5) 0.13706(13) 0.3852(5) 0.0706(18) Uani 1 1 d . . . . .
H75A H 0.280155 0.143784 0.348750 0.085 Uiso 1 1 calc R U . . .
H75B H 0.225331 0.115277 0.383949 0.085 Uiso 1 1 calc R U . . .
C76 C 0.2445(5) 0.14771(13) 0.4780(5) 0.0677(17) Uani 1 1 d . . . . .
H76A H 0.187301 0.143219 0.512265 0.081 Uiso 1 1 calc R U . . .
H76B H 0.301701 0.137538 0.506094 0.081 Uiso 1 1 calc R U . . .
C77 C 0.2762(4) 0.19034(12) 0.5637(3) 0.0505(12) Uani 1 1 d . . . . .
H77A H 0.326321 0.178718 0.597458 0.061 Uiso 1 1 calc R U . . .
H77B H 0.215054 0.189362 0.594955 0.061 Uiso 1 1 calc R U . . .
C78 C 0.3085(4) 0.22158(12) 0.5567(3) 0.0479(12) Uani 1 1 d . . . . .
H78A H 0.331428 0.228657 0.615779 0.057 Uiso 1 1 calc R U . . .
H78B H 0.364056 0.222484 0.518210 0.057 Uiso 1 1 calc R U . . .
C79 C -0.1069(4) 0.18653(15) 0.2339(4) 0.0627(16) Uani 1 1 d . . . . .
H79A H -0.147698 0.173003 0.196638 0.075 Uiso 1 1 calc R U . . .
H79B H -0.115960 0.206641 0.209754 0.075 Uiso 1 1 calc R U . . .
C80 C -0.1414(4) 0.18590(14) 0.3261(4) 0.0590(15) Uani 1 1 d . . . . .
H80A H -0.212500 0.189234 0.324821 0.071 Uiso 1 1 calc R U . . .
H80B H -0.127354 0.166458 0.353254 0.071 Uiso 1 1 calc R U . . .
C81 C -0.1253(4) 0.20942(15) 0.4630(3) 0.0601(16) Uani 1 1 d . . . . .
H81A H -0.105122 0.191359 0.495477 0.072 Uiso 1 1 calc R U . . .
H81B H -0.197141 0.210651 0.460907 0.072 Uiso 1 1 calc R U . . .
C82 C -0.0819(4) 0.23592(15) 0.5084(3) 0.0584(15) Uani 1 1 d . . . . .
H82A H -0.098766 0.253841 0.473847 0.070 Uiso 1 1 calc R U . . .
H82B H -0.108347 0.238052 0.567308 0.070 Uiso 1 1 calc R U . . .
C83 C 0.0664(4) 0.25810(14) 0.5558(3) 0.0573(15) Uani 1 1 d . . . . .
H83A H 0.027976 0.265454 0.604371 0.069 Uiso 1 1 calc R U . . .
H83B H 0.069940 0.273879 0.511258 0.069 Uiso 1 1 calc R U . . .
C84 C 0.1673(4) 0.24976(14) 0.5906(3) 0.0537(13) Uani 1 1 d . . . . .
H84A H 0.196629 0.266671 0.623403 0.064 Uiso 1 1 calc R U . . .
H84B H 0.162596 0.233199 0.632439 0.064 Uiso 1 1 calc R U . . .
O17 O -0.0596(3) 0.29641(9) 0.7011(3) 0.0649(11) Uani 1 1 d . . . . .
C85 C 0.0475(5) 0.2729(2) 0.8064(5) 0.092(3) Uani 1 1 d . . . . .
H85A H 0.106032 0.276111 0.773949 0.139 Uiso 1 1 calc R U . . .
H85B H 0.016653 0.254337 0.787088 0.139 Uiso 1 1 calc R U . . .
H85C H 0.065273 0.271799 0.869574 0.139 Uiso 1 1 calc R U . . .
C86 C -0.0223(5) 0.29782(15) 0.7890(4) 0.074(2) Uani 1 1 d . . . . .
H86A H -0.076099 0.296503 0.829315 0.089 Uiso 1 1 calc R U . . .
H86B H 0.011594 0.316814 0.799630 0.089 Uiso 1 1 calc R U . . .
C87 C -0.1244(6) 0.31932(14) 0.6772(5) 0.087(2) Uani 1 1 d . . . . .
H87A H -0.090635 0.338482 0.684318 0.105 Uiso 1 1 calc R U . . .
H87B H -0.179442 0.319165 0.716369 0.105 Uiso 1 1 calc R U . . .
C88 C -0.1619(6) 0.31575(16) 0.5839(5) 0.088(2) Uani 1 1 d . . . . .
H88A H -0.107195 0.315546 0.545371 0.132 Uiso 1 1 calc R U . . .
H88B H -0.205281 0.332188 0.567569 0.132 Uiso 1 1 calc R U . . .
H88C H -0.197796 0.297183 0.577602 0.132 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 2.283(3) . ?
Ce1 O4 2.273(3) . ?
Ce1 O7 2.276(3) . ?
Ce1 O10 2.439(3) . ?
Ce1 C1 3.059(4) . ?
Ce1 C2 3.002(4) . ?
Ce1 C3 2.992(4) . ?
Ce1 C4 2.930(4) . ?
Ce1 C5 2.922(4) . ?
Ce1 C6 3.030(4) . ?
K1 O11 2.868(3) . ?
K1 O12 2.770(3) . ?
K1 O13 2.808(4) . ?
K1 O14 2.877(3) . ?
K1 O15 2.823(3) . ?
K1 O16 2.783(3) . ?
K1 N1 3.017(4) . ?
K1 N2 3.063(4) . ?
P1 O10 1.494(3) . ?
P1 C55 1.753(8) . ?
P1 C57 1.822(7) . ?
P1 C59 1.862(8) . ?
P1 C61 1.839(13) . ?
P1 C63 1.861(12) . ?
P1 C65 1.716(12) . ?
Si1 O1 1.587(3) . ?
Si1 O2 1.643(3) . ?
Si1 O3 1.645(3) . ?
Si1 C12 1.884(4) . ?
Si2 O4 1.587(3) . ?
Si2 O5 1.643(3) . ?
Si2 O6 1.647(3) . ?
Si2 C26 1.886(4) . ?
Si3 O7 1.590(3) . ?
Si3 O8 1.651(3) . ?
Si3 O9 1.657(3) . ?
Si3 C40 1.871(4) . ?
O2 C13 1.443(5) . ?
O3 C17 1.430(5) . ?
O5 C27 1.444(5) . ?
O6 C31 1.446(5) . ?
O8 C41 1.439(5) . ?
O9 C48 1.434(6) . ?
O11 C68 1.430(6) . ?
O11 C69 1.424(6) . ?
O12 C70 1.429(5) . ?
O12 C71 1.427(6) . ?
O13 C74 1.428(7) . ?
O13 C75 1.419(7) . ?
O14 C76 1.423(6) . ?
O14 C77 1.423(6) . ?
O15 C80 1.422(6) . ?
O15 C81 1.424(6) . ?
O16 C82 1.425(6) . ?
O16 C83 1.430(7) . ?
N1 C67 1.483(7) . ?
N1 C73 1.471(7) . ?
N1 C79 1.474(7) . ?
N2 C72 1.465(6) . ?
N2 C78 1.467(6) . ?
N2 C84 1.464(6) . ?
C1 C2 1.422(5) . ?
C1 C6 1.391(5) . ?
C1 C7 1.478(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.418(5) . ?
C3 C4 1.395(5) . ?
C3 C21 1.493(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.443(5) . ?
C5 C6 1.435(5) . ?
C5 C35 1.449(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(5) . ?
C7 C12 1.422(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(6) . ?
C13 C14 1.513(6) . ?
C13 C15 1.497(7) . ?
C13 C16 1.541(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 1.523(6) . ?
C17 C19 1.527(8) . ?
C17 C20 1.520(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 1.394(5) . ?
C21 C26 1.413(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(5) . ?
C27 C28 1.527(6) . ?
C27 C29 1.530(6) . ?
C27 C30 1.514(7) . ?
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 1.511(7) . ?
C31 C33 1.504(7) . ?
C31 C34 1.530(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.414(5) . ?
C35 C40 1.437(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(6) . ?
C41 C42 1.525(12) . ?
C41 C43 1.493(13) . ?
C41 C44 1.522(12) . ?
C41 C45 1.51(2) . ?
C41 C46 1.514(17) . ?
C41 C47 1.505(17) . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
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 C49 1.522(13) . ?
C48 C50 1.556(11) . ?
C48 C51 1.540(12) . ?
C48 C52 1.540(12) . ?
C48 C53 1.543(11) . ?
C48 C54 1.529(12) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.523(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.519(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.526(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.524(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.524(16) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.512(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.502(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.484(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.497(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.507(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.499(9) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.493(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.506(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.496(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.509(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O17 C86 1.407(7) . ?
O17 C87 1.406(8) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 C86 1.500(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.492(10) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 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 O10 82.19(10) . . ?
O1 Ce1 C1 71.45(10) . . ?
O1 Ce1 C2 94.78(10) . . ?
O1 Ce1 C3 119.35(10) . . ?
O1 Ce1 C4 119.57(10) . . ?
O1 Ce1 C5 94.20(10) . . ?
O1 Ce1 C6 71.33(10) . . ?
O4 Ce1 O1 118.83(11) . . ?
O4 Ce1 O7 111.51(10) . . ?
O4 Ce1 O10 85.28(10) . . ?
O4 Ce1 C1 96.86(10) . . ?
O4 Ce1 C2 73.38(10) . . ?
O4 Ce1 C3 73.47(10) . . ?
O4 Ce1 C4 96.71(10) . . ?
O4 Ce1 C5 123.02(10) . . ?
O4 Ce1 C6 120.82(10) . . ?
O7 Ce1 O1 125.59(10) . . ?
O7 Ce1 O10 82.68(11) . . ?
O7 Ce1 C1 122.36(10) . . ?
O7 Ce1 C2 118.91(11) . . ?
O7 Ce1 C3 92.90(10) . . ?
O7 Ce1 C4 71.02(11) . . ?
O7 Ce1 C5 73.79(10) . . ?
O7 Ce1 C6 100.05(10) . . ?
O10 Ce1 C1 151.04(10) . . ?
O10 Ce1 C2 153.82(11) . . ?
O10 Ce1 C3 155.04(10) . . ?
O10 Ce1 C4 152.48(11) . . ?
O10 Ce1 C5 148.17(11) . . ?
O10 Ce1 C6 149.30(10) . . ?
C2 Ce1 C1 27.11(9) . . ?
C2 Ce1 C6 47.47(10) . . ?
C3 Ce1 C1 47.92(10) . . ?
C3 Ce1 C2 27.37(10) . . ?
C3 Ce1 C6 55.66(10) . . ?
C4 Ce1 C1 56.19(10) . . ?
C4 Ce1 C2 48.43(11) . . ?
C4 Ce1 C3 27.23(10) . . ?
C4 Ce1 C6 48.29(10) . . ?
C5 Ce1 C1 48.91(10) . . ?
C5 Ce1 C2 57.78(10) . . ?
C5 Ce1 C3 49.61(10) . . ?
C5 Ce1 C4 28.56(10) . . ?
C5 Ce1 C6 27.82(10) . . ?
C6 Ce1 C1 26.40(10) . . ?
O11 K1 O14 121.21(10) . . ?
O11 K1 N1 59.82(11) . . ?
O11 K1 N2 120.23(11) . . ?
O12 K1 O11 59.51(10) . . ?
O12 K1 O13 129.85(11) . . ?
O12 K1 O14 94.69(10) . . ?
O12 K1 O15 128.69(11) . . ?
O12 K1 O16 101.54(11) . . ?
O12 K1 N1 119.15(12) . . ?
O12 K1 N2 60.92(10) . . ?
O13 K1 O11 95.31(11) . . ?
O13 K1 O14 60.07(11) . . ?
O13 K1 O15 96.32(11) . . ?
O13 K1 N1 60.50(12) . . ?
O13 K1 N2 119.32(11) . . ?
O14 K1 N1 120.28(12) . . ?
O14 K1 N2 59.53(10) . . ?
O15 K1 O11 100.92(10) . . ?
O15 K1 O14 131.77(11) . . ?
O15 K1 N1 60.56(11) . . ?
O15 K1 N2 119.56(10) . . ?
O16 K1 O11 138.30(11) . . ?
O16 K1 O13 121.88(12) . . ?
O16 K1 O14 95.37(10) . . ?
O16 K1 O15 60.10(10) . . ?
O16 K1 N1 120.40(12) . . ?
O16 K1 N2 59.70(10) . . ?
N1 K1 N2 179.82(13) . . ?
O10 P1 C55 116.5(3) . . ?
O10 P1 C57 112.8(3) . . ?
O10 P1 C59 110.7(3) . . ?
O10 P1 C61 109.4(7) . . ?
O10 P1 C63 105.3(6) . . ?
O10 P1 C65 117.8(6) . . ?
C55 P1 C57 109.4(4) . . ?
C55 P1 C59 105.9(4) . . ?
C57 P1 C59 100.3(4) . . ?
C61 P1 C63 99.3(9) . . ?
C65 P1 C61 111.9(9) . . ?
C65 P1 C63 111.4(8) . . ?
O1 Si1 O2 116.01(16) . . ?
O1 Si1 O3 113.50(16) . . ?
O1 Si1 C12 112.10(16) . . ?
O2 Si1 O3 103.97(15) . . ?
O2 Si1 C12 104.00(16) . . ?
O3 Si1 C12 106.26(17) . . ?
O4 Si2 O5 115.20(16) . . ?
O4 Si2 O6 113.43(16) . . ?
O4 Si2 C26 112.78(16) . . ?
O5 Si2 O6 103.74(15) . . ?
O5 Si2 C26 105.12(17) . . ?
O6 Si2 C26 105.59(17) . . ?
O7 Si3 O8 114.85(16) . . ?
O7 Si3 O9 113.20(18) . . ?
O7 Si3 C40 112.12(17) . . ?
O8 Si3 O9 102.80(16) . . ?
O8 Si3 C40 106.68(18) . . ?
O9 Si3 C40 106.38(17) . . ?
Si1 O1 Ce1 144.81(17) . . ?
C13 O2 Si1 129.9(3) . . ?
C17 O3 Si1 132.5(3) . . ?
Si2 O4 Ce1 142.66(17) . . ?
C27 O5 Si2 129.8(3) . . ?
C31 O6 Si2 130.5(3) . . ?
Si3 O7 Ce1 144.30(17) . . ?
C41 O8 Si3 127.6(3) . . ?
C48 O9 Si3 128.7(3) . . ?
P1 O10 Ce1 173.8(2) . . ?
C68 O11 K1 114.9(3) . . ?
C69 O11 K1 113.3(3) . . ?
C69 O11 C68 111.4(4) . . ?
C70 O12 K1 117.9(3) . . ?
C71 O12 K1 115.9(3) . . ?
C71 O12 C70 111.3(4) . . ?
C74 O13 K1 116.0(3) . . ?
C75 O13 K1 115.3(3) . . ?
C75 O13 C74 111.4(5) . . ?
C76 O14 K1 112.0(3) . . ?
C76 O14 C77 112.2(4) . . ?
C77 O14 K1 112.8(3) . . ?
C80 O15 K1 116.9(3) . . ?
C80 O15 C81 110.7(4) . . ?
C81 O15 K1 112.4(3) . . ?
C82 O16 K1 117.3(3) . . ?
C82 O16 C83 111.2(4) . . ?
C83 O16 K1 115.0(3) . . ?
C67 N1 K1 110.6(3) . . ?
C73 N1 K1 109.1(3) . . ?
C73 N1 C67 109.7(5) . . ?
C73 N1 C79 110.7(5) . . ?
C79 N1 K1 108.1(3) . . ?
C79 N1 C67 108.6(5) . . ?
C72 N2 K1 106.3(3) . . ?
C72 N2 C78 111.3(4) . . ?
C78 N2 K1 109.3(3) . . ?
C84 N2 K1 109.6(3) . . ?
C84 N2 C72 109.9(4) . . ?
C84 N2 C78 110.4(4) . . ?
C2 C1 Ce1 74.2(2) . . ?
C2 C1 C7 119.6(3) . . ?
C6 C1 Ce1 75.7(2) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 C7 121.0(3) . . ?
C7 C1 Ce1 122.6(2) . . ?
Ce1 C2 H2 116.0 . . ?
C1 C2 Ce1 78.7(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 Ce1 75.9(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 Ce1 76.7(2) . . ?
C2 C3 C21 119.2(3) . . ?
C4 C3 Ce1 73.9(2) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 C21 121.0(3) . . ?
C21 C3 Ce1 123.1(2) . . ?
Ce1 C4 H4 117.3 . . ?
C3 C4 Ce1 78.9(2) . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.9(4) . . ?
C5 C4 Ce1 75.4(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 Ce1 76.0(2) . . ?
C4 C5 C35 121.8(3) . . ?
C6 C5 Ce1 80.3(2) . . ?
C6 C5 C4 115.9(3) . . ?
C6 C5 C35 121.8(3) . . ?
C35 C5 Ce1 119.2(2) . . ?
Ce1 C6 H6 122.8 . . ?
C1 C6 Ce1 77.9(2) . . ?
C1 C6 C5 122.6(3) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 Ce1 71.9(2) . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C1 117.7(3) . . ?
C8 C7 C12 119.6(4) . . ?
C12 C7 C1 122.6(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 118.5 . . ?
C10 C11 C12 123.0(4) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 Si1 124.4(3) . . ?
C11 C12 Si1 118.6(3) . . ?
C11 C12 C7 116.8(4) . . ?
O2 C13 C14 106.2(4) . . ?
O2 C13 C15 110.7(4) . . ?
O2 C13 C16 108.2(4) . . ?
C14 C13 C16 110.1(4) . . ?
C15 C13 C14 112.0(5) . . ?
C15 C13 C16 109.4(5) . . ?
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 110.1(4) . . ?
O3 C17 C19 109.0(4) . . ?
O3 C17 C20 105.8(4) . . ?
C18 C17 C19 109.5(5) . . ?
C20 C17 C18 110.5(5) . . ?
C20 C17 C19 111.9(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 117.2(3) . . ?
C22 C21 C26 120.5(3) . . ?
C26 C21 C3 122.2(3) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.5(4) . . ?
C26 C25 H25 118.7 . . ?
C21 C26 Si2 125.3(3) . . ?
C25 C26 Si2 117.6(3) . . ?
C25 C26 C21 116.9(4) . . ?
O5 C27 C28 109.5(3) . . ?
O5 C27 C29 110.3(4) . . ?
O5 C27 C30 106.3(4) . . ?
C28 C27 C29 109.9(4) . . ?
C30 C27 C28 110.6(4) . . ?
C30 C27 C29 110.2(4) . . ?
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 111.0(4) . . ?
O6 C31 C33 106.4(4) . . ?
O6 C31 C34 107.6(4) . . ?
C32 C31 C34 109.4(5) . . ?
C33 C31 C32 111.0(5) . . ?
C33 C31 C34 111.4(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 118.9(4) . . ?
C36 C35 C40 118.0(3) . . ?
C40 C35 C5 123.1(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.1(4) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 118.3 . . ?
C38 C39 C40 123.5(4) . . ?
C40 C39 H39 118.3 . . ?
C35 C40 Si3 123.9(3) . . ?
C39 C40 Si3 117.1(3) . . ?
C39 C40 C35 117.4(4) . . ?
O8 C41 C42 107.1(5) . . ?
O8 C41 C43 106.5(5) . . ?
O8 C41 C44 112.6(6) . . ?
O8 C41 C45 106.5(9) . . ?
O8 C41 C46 111.9(8) . . ?
O8 C41 C47 109.6(8) . . ?
C43 C41 C42 109.2(8) . . ?
C43 C41 C44 111.5(8) . . ?
C44 C41 C42 109.7(7) . . ?
C45 C41 C46 108.0(12) . . ?
C47 C41 C45 109.5(11) . . ?
C47 C41 C46 111.2(10) . . ?
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 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O9 C48 C49 113.8(12) . . ?
O9 C48 C50 107.4(8) . . ?
O9 C48 C51 111.1(16) . . ?
O9 C48 C52 103.2(10) . . ?
O9 C48 C53 103.2(8) . . ?
O9 C48 C54 114.9(17) . . ?
C49 C48 C50 113.2(12) . . ?
C49 C48 C51 106(2) . . ?
C51 C48 C50 105.2(11) . . ?
C52 C48 C53 106.0(10) . . ?
C54 C48 C52 111.0(18) . . ?
C54 C48 C53 117.2(12) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P1 C55 H55A 109.1 . . ?
P1 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
C56 C55 P1 112.3(9) . . ?
C56 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
P1 C57 H57A 109.3 . . ?
P1 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C58 C57 P1 111.6(7) . . ?
C58 C57 H57A 109.3 . . ?
C58 C57 H57B 109.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P1 C59 H59A 109.1 . . ?
P1 C59 H59B 109.1 . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 P1 112.3(6) . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
P1 C61 H61A 109.2 . . ?
P1 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 P1 112.0(18) . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
P1 C63 H63A 110.0 . . ?
P1 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
C64 C63 P1 108.5(18) . . ?
C64 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
P1 C65 H65A 111.1 . . ?
P1 C65 H65B 111.1 . . ?
H65A C65 H65B 109.1 . . ?
C66 C65 P1 103.2(14) . . ?
C66 C65 H65A 111.1 . . ?
C66 C65 H65B 111.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N1 C67 H67A 108.8 . . ?
N1 C67 H67B 108.8 . . ?
N1 C67 C68 113.9(5) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
O11 C68 C67 108.0(5) . . ?
O11 C68 H68A 110.1 . . ?
O11 C68 H68B 110.1 . . ?
C67 C68 H68A 110.1 . . ?
C67 C68 H68B 110.1 . . ?
H68A C68 H68B 108.4 . . ?
O11 C69 H69A 109.8 . . ?
O11 C69 H69B 109.8 . . ?
O11 C69 C70 109.4(4) . . ?
H69A C69 H69B 108.2 . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
O12 C70 C69 108.4(4) . . ?
O12 C70 H70A 110.0 . . ?
O12 C70 H70B 110.0 . . ?
C69 C70 H70A 110.0 . . ?
C69 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
O12 C71 H71A 109.9 . . ?
O12 C71 H71B 109.9 . . ?
O12 C71 C72 109.0(4) . . ?
H71A C71 H71B 108.3 . . ?
C72 C71 H71A 109.9 . . ?
C72 C71 H71B 109.9 . . ?
N2 C72 C71 113.5(4) . . ?
N2 C72 H72A 108.9 . . ?
N2 C72 H72B 108.9 . . ?
C71 C72 H72A 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
N1 C73 H73A 109.0 . . ?
N1 C73 H73B 109.0 . . ?
N1 C73 C74 112.9(5) . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
O13 C74 C73 108.7(5) . . ?
O13 C74 H74A 110.0 . . ?
O13 C74 H74B 110.0 . . ?
C73 C74 H74A 110.0 . . ?
C73 C74 H74B 110.0 . . ?
H74A C74 H74B 108.3 . . ?
O13 C75 H75A 110.1 . . ?
O13 C75 H75B 110.1 . . ?
O13 C75 C76 108.2(5) . . ?
H75A C75 H75B 108.4 . . ?
C76 C75 H75A 110.1 . . ?
C76 C75 H75B 110.1 . . ?
O14 C76 C75 109.3(5) . . ?
O14 C76 H76A 109.8 . . ?
O14 C76 H76B 109.8 . . ?
C75 C76 H76A 109.8 . . ?
C75 C76 H76B 109.8 . . ?
H76A C76 H76B 108.3 . . ?
O14 C77 H77A 110.0 . . ?
O14 C77 H77B 110.0 . . ?
O14 C77 C78 108.6(4) . . ?
H77A C77 H77B 108.4 . . ?
C78 C77 H77A 110.0 . . ?
C78 C77 H77B 110.0 . . ?
N2 C78 C77 113.0(4) . . ?
N2 C78 H78A 109.0 . . ?
N2 C78 H78B 109.0 . . ?
C77 C78 H78A 109.0 . . ?
C77 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
N1 C79 H79A 108.9 . . ?
N1 C79 H79B 108.9 . . ?
N1 C79 C80 113.5(5) . . ?
H79A C79 H79B 107.7 . . ?
C80 C79 H79A 108.9 . . ?
C80 C79 H79B 108.9 . . ?
O15 C80 C79 108.6(4) . . ?
O15 C80 H80A 110.0 . . ?
O15 C80 H80B 110.0 . . ?
C79 C80 H80A 110.0 . . ?
C79 C80 H80B 110.0 . . ?
H80A C80 H80B 108.4 . . ?
O15 C81 H81A 110.0 . . ?
O15 C81 H81B 110.0 . . ?
O15 C81 C82 108.5(4) . . ?
H81A C81 H81B 108.4 . . ?
C82 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
O16 C82 C81 109.0(5) . . ?
O16 C82 H82A 109.9 . . ?
O16 C82 H82B 109.9 . . ?
C81 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
O16 C83 H83A 110.0 . . ?
O16 C83 H83B 110.0 . . ?
O16 C83 C84 108.3(5) . . ?
H83A C83 H83B 108.4 . . ?
C84 C83 H83A 110.0 . . ?
C84 C83 H83B 110.0 . . ?
N2 C84 C83 113.2(4) . . ?
N2 C84 H84A 108.9 . . ?
N2 C84 H84B 108.9 . . ?
C83 C84 H84A 108.9 . . ?
C83 C84 H84B 108.9 . . ?
H84A C84 H84B 107.8 . . ?
C87 O17 C86 114.0(5) . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
O17 C86 C85 109.3(5) . . ?
O17 C86 H86A 109.8 . . ?
O17 C86 H86B 109.8 . . ?
C85 C86 H86A 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.3 . . ?
O17 C87 H87A 109.6 . . ?
O17 C87 H87B 109.6 . . ?
O17 C87 C88 110.3(6) . . ?
H87A C87 H87B 108.1 . . ?
C88 C87 H87A 109.6 . . ?
C88 C87 H87B 109.6 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 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 C1 C2 C3 66.3(3) . . . . ?
Ce1 C1 C6 C5 -59.0(3) . . . . ?
Ce1 C1 C7 C8 134.8(3) . . . . ?
Ce1 C1 C7 C12 -43.9(4) . . . . ?
Ce1 C2 C3 C4 62.4(3) . . . . ?
Ce1 C2 C3 C21 -120.7(3) . . . . ?
Ce1 C3 C4 C5 64.9(3) . . . . ?
Ce1 C3 C21 C22 140.8(3) . . . . ?
Ce1 C3 C21 C26 -43.2(5) . . . . ?
Ce1 C4 C5 C6 71.7(3) . . . . ?
Ce1 C4 C5 C35 -115.9(3) . . . . ?
Ce1 C5 C6 C1 61.9(3) . . . . ?
Ce1 C5 C35 C36 126.2(3) . . . . ?
Ce1 C5 C35 C40 -56.5(5) . . . . ?
K1 O11 C68 C67 -57.7(5) . . . . ?
K1 O11 C69 C70 49.5(4) . . . . ?
K1 O12 C70 C69 46.9(5) . . . . ?
K1 O12 C71 C72 -56.0(4) . . . . ?
K1 O13 C74 C73 -55.2(6) . . . . ?
K1 O13 C75 C76 50.0(6) . . . . ?
K1 O14 C76 C75 50.7(6) . . . . ?
K1 O14 C77 C78 -61.3(4) . . . . ?
K1 O15 C80 C79 -51.9(6) . . . . ?
K1 O15 C81 C82 55.0(5) . . . . ?
K1 O16 C82 C81 41.5(6) . . . . ?
K1 O16 C83 C84 -62.2(5) . . . . ?
K1 N1 C67 C68 -38.3(6) . . . . ?
K1 N1 C73 C74 -42.1(6) . . . . ?
K1 N1 C79 C80 -45.2(6) . . . . ?
K1 N2 C72 C71 -43.1(4) . . . . ?
K1 N2 C78 C77 -39.2(5) . . . . ?
K1 N2 C84 C83 -34.3(6) . . . . ?
Si1 O2 C13 C14 -162.0(3) . . . . ?
Si1 O2 C13 C15 -40.2(6) . . . . ?
Si1 O2 C13 C16 79.8(5) . . . . ?
Si1 O3 C17 C18 46.9(6) . . . . ?
Si1 O3 C17 C19 -73.2(5) . . . . ?
Si1 O3 C17 C20 166.3(4) . . . . ?
Si2 O5 C27 C28 -80.5(5) . . . . ?
Si2 O5 C27 C29 40.6(5) . . . . ?
Si2 O5 C27 C30 160.0(3) . . . . ?
Si2 O6 C31 C32 39.1(6) . . . . ?
Si2 O6 C31 C33 160.0(4) . . . . ?
Si2 O6 C31 C34 -80.5(5) . . . . ?
Si3 O8 C41 C42 151.5(8) . . . . ?
Si3 O8 C41 C43 -91.7(9) . . . . ?
Si3 O8 C41 C44 30.8(9) . . . . ?
Si3 O8 C41 C45 -179.7(12) . . . . ?
Si3 O8 C41 C46 -61.9(12) . . . . ?
Si3 O8 C41 C47 62.0(12) . . . . ?
Si3 O9 C48 C49 -97.7(14) . . . . ?
Si3 O9 C48 C50 136.2(12) . . . . ?
Si3 O9 C48 C51 21.7(14) . . . . ?
Si3 O9 C48 C52 -85.6(11) . . . . ?
Si3 O9 C48 C53 164.1(9) . . . . ?
Si3 O9 C48 C54 35.3(15) . . . . ?
O1 Si1 O2 C13 73.0(4) . . . . ?
O1 Si1 O3 C17 25.4(5) . . . . ?
O1 Si1 C12 C7 34.6(4) . . . . ?
O1 Si1 C12 C11 -139.6(3) . . . . ?
O2 Si1 O1 Ce1 75.5(3) . . . . ?
O2 Si1 O3 C17 152.4(4) . . . . ?
O2 Si1 C12 C7 -91.5(3) . . . . ?
O2 Si1 C12 C11 94.3(3) . . . . ?
O3 Si1 O1 Ce1 -164.2(3) . . . . ?
O3 Si1 O2 C13 -52.4(4) . . . . ?
O3 Si1 C12 C7 159.1(3) . . . . ?
O3 Si1 C12 C11 -15.1(3) . . . . ?
O4 Si2 O5 C27 49.3(3) . . . . ?
O4 Si2 O6 C31 31.2(4) . . . . ?
O4 Si2 C26 C21 31.8(4) . . . . ?
O4 Si2 C26 C25 -143.3(3) . . . . ?
O5 Si2 O4 Ce1 78.2(3) . . . . ?
O5 Si2 O6 C31 156.9(4) . . . . ?
O5 Si2 C26 C21 -94.5(3) . . . . ?
O5 Si2 C26 C25 90.5(3) . . . . ?
O6 Si2 O4 Ce1 -162.5(3) . . . . ?
O6 Si2 O5 C27 -75.3(3) . . . . ?
O6 Si2 C26 C21 156.2(3) . . . . ?
O6 Si2 C26 C25 -18.9(4) . . . . ?
O7 Si3 O8 C41 48.3(4) . . . . ?
O7 Si3 O9 C48 38.9(4) . . . . ?
O7 Si3 C40 C35 21.6(4) . . . . ?
O7 Si3 C40 C39 -143.9(3) . . . . ?
O8 Si3 O7 Ce1 92.4(3) . . . . ?
O8 Si3 O9 C48 163.4(4) . . . . ?
O8 Si3 C40 C35 -104.9(4) . . . . ?
O8 Si3 C40 C39 89.5(4) . . . . ?
O9 Si3 O7 Ce1 -150.0(3) . . . . ?
O9 Si3 O8 C41 -75.1(3) . . . . ?
O9 Si3 C40 C35 145.9(3) . . . . ?
O9 Si3 C40 C39 -19.7(4) . . . . ?
O10 P1 C55 C56 44.6(10) . . . . ?
O10 P1 C57 C58 53.1(10) . . . . ?
O10 P1 C59 C60 35.3(8) . . . . ?
O10 P1 C61 C62 -31(2) . . . . ?
O10 P1 C63 C64 -51.7(17) . . . . ?
O10 P1 C65 C66 -56.9(15) . . . . ?
O11 C69 C70 O12 -63.7(5) . . . . ?
O12 C71 C72 N2 68.9(5) . . . . ?
O13 C75 C76 O14 -68.2(7) . . . . ?
O14 C77 C78 N2 69.7(5) . . . . ?
O15 C81 C82 O16 -64.4(6) . . . . ?
O16 C83 C84 N2 64.9(6) . . . . ?
N1 C67 C68 O11 65.4(6) . . . . ?
N1 C73 C74 O13 66.6(7) . . . . ?
N1 C79 C80 O15 66.9(7) . . . . ?
C1 C2 C3 Ce1 -67.8(3) . . . . ?
C1 C2 C3 C4 -5.4(6) . . . . ?
C1 C2 C3 C21 171.5(3) . . . . ?
C1 C7 C8 C9 178.6(4) . . . . ?
C1 C7 C12 Si1 7.9(5) . . . . ?
C1 C7 C12 C11 -177.8(3) . . . . ?
C2 C1 C6 Ce1 62.2(3) . . . . ?
C2 C1 C6 C5 3.2(6) . . . . ?
C2 C1 C7 C8 45.3(5) . . . . ?
C2 C1 C7 C12 -133.5(4) . . . . ?
C2 C3 C4 Ce1 -63.8(3) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C2 C3 C21 C22 -126.4(4) . . . . ?
C2 C3 C21 C26 49.6(5) . . . . ?
C3 C4 C5 Ce1 -66.6(3) . . . . ?
C3 C4 C5 C6 5.1(5) . . . . ?
C3 C4 C5 C35 177.5(4) . . . . ?
C3 C21 C22 C23 176.0(4) . . . . ?
C3 C21 C26 Si2 10.0(5) . . . . ?
C3 C21 C26 C25 -174.9(4) . . . . ?
C4 C3 C21 C22 50.5(5) . . . . ?
C4 C3 C21 C26 -133.5(4) . . . . ?
C4 C5 C6 Ce1 -69.2(3) . . . . ?
C4 C5 C6 C1 -7.3(5) . . . . ?
C4 C5 C35 C36 -142.5(4) . . . . ?
C4 C5 C35 C40 34.8(6) . . . . ?
C5 C35 C36 C37 172.7(4) . . . . ?
C5 C35 C40 Si3 22.9(6) . . . . ?
C5 C35 C40 C39 -171.6(4) . . . . ?
C6 C1 C2 Ce1 -63.0(3) . . . . ?
C6 C1 C2 C3 3.4(6) . . . . ?
C6 C1 C7 C8 -132.9(4) . . . . ?
C6 C1 C7 C12 48.4(5) . . . . ?
C6 C5 C35 C36 29.4(6) . . . . ?
C6 C5 C35 C40 -153.3(4) . . . . ?
C7 C1 C2 Ce1 118.9(3) . . . . ?
C7 C1 C2 C3 -174.8(3) . . . . ?
C7 C1 C6 Ce1 -119.7(3) . . . . ?
C7 C1 C6 C5 -178.7(3) . . . . ?
C7 C8 C9 C10 0.6(7) . . . . ?
C8 C7 C12 Si1 -170.8(3) . . . . ?
C8 C7 C12 C11 3.5(5) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C10 C11 C12 Si1 172.1(3) . . . . ?
C10 C11 C12 C7 -2.6(6) . . . . ?
C12 Si1 O1 Ce1 -43.7(4) . . . . ?
C12 Si1 O2 C13 -163.4(4) . . . . ?
C12 Si1 O3 C17 -98.2(4) . . . . ?
C12 C7 C8 C9 -2.7(6) . . . . ?
C21 C3 C4 Ce1 119.3(3) . . . . ?
C21 C3 C4 C5 -175.9(3) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C22 C21 C26 Si2 -174.2(3) . . . . ?
C22 C21 C26 C25 0.9(6) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C24 C25 C26 Si2 174.7(3) . . . . ?
C24 C25 C26 C21 -0.8(6) . . . . ?
C26 Si2 O4 Ce1 -42.5(3) . . . . ?
C26 Si2 O5 C27 174.0(3) . . . . ?
C26 Si2 O6 C31 -92.8(4) . . . . ?
C26 C21 C22 C23 0.0(6) . . . . ?
C35 C5 C6 Ce1 118.4(4) . . . . ?
C35 C5 C6 C1 -179.7(4) . . . . ?
C35 C36 C37 C38 0.2(7) . . . . ?
C36 C35 C40 Si3 -159.8(3) . . . . ?
C36 C35 C40 C39 5.7(6) . . . . ?
C36 C37 C38 C39 3.3(8) . . . . ?
C37 C38 C39 C40 -2.1(8) . . . . ?
C38 C39 C40 Si3 164.1(4) . . . . ?
C38 C39 C40 C35 -2.5(7) . . . . ?
C40 Si3 O7 Ce1 -29.6(4) . . . . ?
C40 Si3 O8 C41 173.2(3) . . . . ?
C40 Si3 O9 C48 -84.7(4) . . . . ?
C40 C35 C36 C37 -4.8(6) . . . . ?
C55 P1 C57 C58 -78.2(10) . . . . ?
C55 P1 C59 C60 162.4(7) . . . . ?
C57 P1 C55 C56 173.9(8) . . . . ?
C57 P1 C59 C60 -83.9(7) . . . . ?
C59 P1 C55 C56 -78.9(9) . . . . ?
C59 P1 C57 C58 170.8(9) . . . . ?
C61 P1 C63 C64 -164.8(17) . . . . ?
C61 P1 C65 C66 71.1(16) . . . . ?
C63 P1 C61 C62 79(2) . . . . ?
C63 P1 C65 C66 -178.8(13) . . . . ?
C65 P1 C61 C62 -163(2) . . . . ?
C65 P1 C63 C64 77.1(18) . . . . ?
C67 N1 C73 C74 79.2(6) . . . . ?
C67 N1 C79 C80 -165.2(5) . . . . ?
C68 O11 C69 C70 -179.1(4) . . . . ?
C69 O11 C68 C67 171.7(4) . . . . ?
C70 O12 C71 C72 165.5(4) . . . . ?
C71 O12 C70 C69 -175.5(4) . . . . ?
C72 N2 C78 C77 -156.3(4) . . . . ?
C72 N2 C84 C83 82.1(6) . . . . ?
C73 N1 C67 C68 -158.6(5) . . . . ?
C73 N1 C79 C80 74.2(6) . . . . ?
C74 O13 C75 C76 -175.1(5) . . . . ?
C75 O13 C74 C73 170.2(5) . . . . ?
C76 O14 C77 C78 171.0(4) . . . . ?
C77 O14 C76 C75 178.7(5) . . . . ?
C78 N2 C72 C71 75.8(5) . . . . ?
C78 N2 C84 C83 -154.8(5) . . . . ?
C79 N1 C67 C68 80.2(6) . . . . ?
C79 N1 C73 C74 -160.9(5) . . . . ?
C80 O15 C81 C82 -172.2(5) . . . . ?
C81 O15 C80 C79 177.8(5) . . . . ?
C82 O16 C83 C84 161.4(4) . . . . ?
C83 O16 C82 C81 176.8(4) . . . . ?
C84 N2 C72 C71 -161.6(4) . . . . ?
C84 N2 C78 C77 81.4(5) . . . . ?
C86 O17 C87 C88 -178.8(6) . . . . ?
C87 O17 C86 C85 -178.6(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 284 electrons were 
found in a volume of 1520Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1.7[C4H10O] per Asymmetric Unit 
which account for 286 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 -0.290 0.000 0.500 711.9 141.6 '3.4 Et2O'
2 -0.582 0.500 1.000 711.9 141.6 '3.4 Et2O'
3 0.199 0.236 0.945 23.8 0.0 ?
4 0.301 0.736 0.555 23.8 0.0 ?
5 0.699 0.264 0.445 23.8 0.0 ?
6 0.801 0.764 0.055 23.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
