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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelx_trans
_database_code_depnum_ccdc_archive 'CCDC 2002371'
loop_
_audit_author_name
_audit_author_address
'Takeshi Nozawa'
;National Institute of Advanced Industrial Science and Technology (AIST)
Japan
;
_audit_update_record             
;
2020-05-07 deposited with the CCDC.	2020-12-29 downloaded from the CCDC.
;
_audit_creation_date             2020-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Si8O12][OSi(OMe)3]8'
_chemical_formula_moiety         'C24 H72 O44 Si16'
_chemical_formula_sum            'C24 H72 O44 Si16'
_chemical_formula_weight         1514.25
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   14.713(3)
_cell_length_b                   16.575(4)
_cell_length_c                   26.663(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.201(5)
_cell_angle_gamma                90
_cell_volume                     6503(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5169
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            40200
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         3.056
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                10389
_reflns_number_total             14534
_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       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 
;
 Flack x determined using 3916 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.56(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         14534
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: O44(0.65) O42(0.65) H24A(0.65) H24B(0.65) H24C(0.65) H24D(0.35)
 H24E(0.35) H24F(0.35) O43(0.65) H22A(0.65) H22B(0.65) H22C(0.65) H22D(0.35)
 H22E(0.35) H22F(0.35) H23A(0.65) H23B(0.65) H23C(0.65) H23D(0.35) H23E(0.35)
 H23F(0.35) O42A(0.35) O43A(0.35) O44A(0.35)
3.a Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C3(H3A,H3B,H3C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C24(H24D,H24E,H24F), C2(H2A,H2B,H2C), C5(H5A,H5B,
 H5C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C), C15(H15A,H15B,H15C), C19(H19A,H19B,
 H19C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C22(H22D,H22E,H22F), C23(H23A,
 H23B,H23C), C23(H23D,H23E,H23F), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C1(H1A,
 H1B,H1C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C11(H11A,H11B,
 H11C), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C16(H16A,H16B,H16C)
;
_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
Si8 Si 0.47931(16) 0.11805(12) 0.48329(8) 0.0161(5) Uani 1 1 d . . . . .
Si5 Si 0.34764(15) 0.24719(12) 0.43979(8) 0.0152(5) Uani 1 1 d . . . . .
Si7 Si 0.64403(15) 0.21791(12) 0.44544(8) 0.0145(5) Uani 1 1 d . . . . .
Si3 Si 0.64914(16) 0.30881(12) 0.54611(8) 0.0157(5) Uani 1 1 d . . . . .
Si1 Si 0.35311(16) 0.33700(12) 0.53979(8) 0.0154(5) Uani 1 1 d . . . . .
Si6 Si 0.51303(15) 0.34557(12) 0.40180(8) 0.0149(5) Uani 1 1 d . . . . .
Si4 Si 0.48516(16) 0.20743(12) 0.58341(8) 0.0151(5) Uani 1 1 d . . . . .
Si2 Si 0.51784(16) 0.43717(13) 0.50233(8) 0.0157(5) Uani 1 1 d . . . . .
Si10 Si 0.53782(17) 0.60212(13) 0.55023(9) 0.0192(5) Uani 1 1 d . . . . .
Si15 Si 0.76690(17) 0.13852(13) 0.36729(9) 0.0196(5) Uani 1 1 d . . . . .
Si14 Si 0.54716(17) 0.39340(14) 0.28921(9) 0.0210(5) Uani 1 1 d . . . . .
Si12 Si 0.43995(17) 0.15714(14) 0.69432(9) 0.0203(5) Uani 1 1 d . . . . .
Si11 Si 0.77748(17) 0.34121(14) 0.63424(9) 0.0219(5) Uani 1 1 d . . . . .
Si16 Si 0.46043(18) -0.04825(13) 0.43348(9) 0.0229(5) Uani 1 1 d . . . . .
Si13 Si 0.22463(17) 0.20727(14) 0.35109(9) 0.0210(5) Uani 1 1 d . . . . .
Si9 Si 0.23120(17) 0.42670(14) 0.61634(9) 0.0207(5) Uani 1 1 d . . . . .
O9 O 0.4194(4) 0.2973(3) 0.4068(2) 0.0222(13) Uani 1 1 d . . . . .
O16 O 0.4780(4) 0.1706(3) 0.6383(2) 0.0224(13) Uani 1 1 d . . . . .
O8 O 0.4826(4) 0.1347(3) 0.5428(2) 0.0217(14) Uani 1 1 d . . . . .
O19 O 0.7305(4) 0.1817(3) 0.4179(2) 0.0200(13) Uani 1 1 d . . . . .
O11 O 0.5711(4) 0.1485(3) 0.4575(2) 0.0248(14) Uani 1 1 d . . . . .
O4 O 0.4012(4) 0.2674(3) 0.5725(2) 0.0201(13) Uani 1 1 d . . . . .
O6 O 0.5166(4) 0.4153(3) 0.4437(2) 0.0199(13) Uani 1 1 d . . . . .
O10 O 0.5978(4) 0.2854(4) 0.4107(2) 0.0252(14) Uani 1 1 d . . . . .
O12 O 0.3944(4) 0.1659(3) 0.4589(2) 0.0218(13) Uani 1 1 d . . . . .
O2 O 0.6025(4) 0.3920(3) 0.5291(2) 0.0235(13) Uani 1 1 d . . . . .
O5 O 0.3171(4) 0.3006(3) 0.4874(2) 0.0212(13) Uani 1 1 d . . . . .
O7 O 0.6789(4) 0.2582(3) 0.4970(2) 0.0224(13) Uani 1 1 d . . . . .
O3 O 0.5788(4) 0.2565(4) 0.5787(2) 0.0238(13) Uani 1 1 d . . . . .
O14 O 0.5271(4) 0.5325(3) 0.5079(2) 0.0196(13) Uani 1 1 d . . . . .
O1 O 0.4250(4) 0.4069(3) 0.5278(2) 0.0240(14) Uani 1 1 d . . . . .
O17 O 0.2581(4) 0.2280(3) 0.4077(2) 0.0215(13) Uani 1 1 d . . . . .
O13 O 0.2689(4) 0.3726(3) 0.5700(2) 0.0216(13) Uani 1 1 d . . . . .
O29 O 0.6992(5) 0.3799(4) 0.6682(2) 0.0351(16) Uani 1 1 d . . . . .
O26 O 0.4800(5) 0.5717(3) 0.5979(2) 0.0282(15) Uani 1 1 d . . . . .
O41 O 0.8715(4) 0.1620(3) 0.3587(2) 0.0258(13) Uani 1 1 d . . . . .
O15 O 0.7382(4) 0.3278(3) 0.5775(2) 0.0229(13) Uani 1 1 d . . . . .
O22 O 0.1751(5) 0.5018(4) 0.5937(2) 0.0353(16) Uani 1 1 d . . . . .
O18 O 0.5195(4) 0.3854(3) 0.3478(2) 0.0224(13) Uani 1 1 d . . . . .
O25 O 0.6418(4) 0.6122(3) 0.5674(2) 0.0279(14) Uani 1 1 d . . . . .
O34 O 0.2991(4) 0.1459(3) 0.3289(2) 0.0291(14) Uani 1 1 d . . . . .
O27 O 0.8685(5) 0.3943(4) 0.6302(3) 0.0383(17) Uani 1 1 d . . . . .
O39 O 0.6994(4) 0.1687(4) 0.3232(2) 0.0275(14) Uani 1 1 d . . . . .
O36 O 0.4765(5) 0.4553(4) 0.2629(2) 0.0352(16) Uani 1 1 d . . . . .
O38 O 0.6459(5) 0.4324(4) 0.2827(2) 0.0326(16) Uani 1 1 d . . . . .
O33 O 0.1235(4) 0.1709(4) 0.3531(2) 0.0302(15) Uani 1 1 d . . . . .
O20 O 0.4675(4) 0.0237(3) 0.4745(2) 0.0206(14) Uani 1 1 d . . . . .
O35 O 0.2216(5) 0.2870(4) 0.3167(2) 0.0316(15) Uani 1 1 d . . . . .
O24 O 0.5038(5) 0.6872(3) 0.5269(2) 0.0302(15) Uani 1 1 d . . . . .
O21 O 0.1663(5) 0.3730(4) 0.6510(2) 0.0329(15) Uani 1 1 d . . . . .
O23 O 0.3130(5) 0.4619(4) 0.6503(2) 0.0314(15) Uani 1 1 d . . . . .
O40 O 0.7610(4) 0.0416(3) 0.3716(2) 0.0283(15) Uani 1 1 d . . . . .
O37 O 0.5467(5) 0.3059(4) 0.2632(2) 0.0287(15) Uani 1 1 d . . . . .
O31 O 0.4393(6) 0.2403(4) 0.7254(3) 0.047(2) Uani 1 1 d . . . . .
O30 O 0.3372(5) 0.1244(4) 0.6903(3) 0.047(2) Uani 1 1 d . . . . .
O28 O 0.8071(5) 0.2568(4) 0.6597(3) 0.0351(16) Uani 1 1 d . . . . .
O32 O 0.5015(6) 0.0917(4) 0.7225(3) 0.049(2) Uani 1 1 d . . . . .
O44 O 0.4997(9) -0.1284(6) 0.4587(5) 0.028(3) Uani 0.65 1 d . . P A 1
O42 O 0.5238(8) -0.0263(6) 0.3855(4) 0.032(2) Uani 0.65 1 d . . P A 1
C10 C 0.2613(7) 0.1734(6) 0.6745(4) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.237284 0.152752 0.643479 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.281108 0.228002 0.669712 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.214842 0.171930 0.699663 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.3912(7) 0.4165(5) 0.6652(4) 0.034(2) Uani 1 1 d . . . . .
H3A H 0.434152 0.415456 0.638161 0.052 Uiso 1 1 calc GR . . . .
H3B H 0.373256 0.362416 0.673264 0.052 Uiso 1 1 calc GR . . . .
H3C H 0.418556 0.441293 0.694032 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.8055(9) -0.0026(6) 0.4097(4) 0.047(3) Uani 1 1 d . . . . .
H20A H 0.805145 -0.058911 0.401300 0.070 Uiso 1 1 calc GR . . . .
H20B H 0.774526 0.005330 0.440947 0.070 Uiso 1 1 calc GR . . . .
H20C H 0.867160 0.015782 0.412812 0.070 Uiso 1 1 calc GR . . . .
C17 C 0.4763(8) 0.2491(7) 0.2666(5) 0.045(3) Uani 1 1 d . . . . .
H17A H 0.492958 0.201138 0.248691 0.067 Uiso 1 1 calc GR . . . .
H17B H 0.421820 0.271298 0.252234 0.067 Uiso 1 1 calc GR . . . .
H17C H 0.465899 0.236134 0.301181 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.5863(8) -0.1342(6) 0.4826(5) 0.045(3) Uani 1 1 d . . . . .
H24A H 0.630396 -0.153147 0.458916 0.067 Uiso 0.65 1 calc GR . P A 1
H24B H 0.582650 -0.171373 0.510150 0.067 Uiso 0.65 1 calc GR . P A 1
H24C H 0.604129 -0.082083 0.494853 0.067 Uiso 0.65 1 calc GR . P A 1
H24D H 0.586263 -0.191934 0.485603 0.067 Uiso 0.35 1 calc GR . P A 2
H24E H 0.556956 -0.110979 0.511288 0.067 Uiso 0.35 1 calc GR . P A 2
H24F H 0.647793 -0.115120 0.480842 0.067 Uiso 0.35 1 calc GR . P A 2
O43 O 0.3608(8) -0.0621(6) 0.4148(4) 0.032(2) Uani 0.65 1 d . . P A 1
C2 C 0.2171(8) 0.5604(6) 0.5616(4) 0.042(3) Uani 1 1 d . . . . .
H2A H 0.196291 0.552739 0.527788 0.064 Uiso 1 1 calc GR . . . .
H2B H 0.281942 0.554067 0.562917 0.064 Uiso 1 1 calc GR . . . .
H2C H 0.201223 0.613711 0.572662 0.064 Uiso 1 1 calc GR . . . .
C5 C 0.7122(8) 0.6376(7) 0.5344(4) 0.044(3) Uani 1 1 d . . . . .
H5A H 0.702859 0.613866 0.501972 0.066 Uiso 1 1 calc GR . . . .
H5B H 0.769988 0.620821 0.547556 0.066 Uiso 1 1 calc GR . . . .
H5C H 0.711144 0.695363 0.531471 0.066 Uiso 1 1 calc GR . . . .
C8 C 0.7453(8) 0.2006(6) 0.6807(4) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.686592 0.207334 0.665463 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.740697 0.209833 0.716196 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.766723 0.146789 0.674837 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.9025(7) 0.2445(6) 0.3578(4) 0.036(2) Uani 1 1 d . . . . .
H21A H 0.890561 0.267480 0.325399 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.966594 0.246121 0.364537 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.870894 0.274980 0.382959 0.055 Uiso 1 1 calc GR . . . .
C15 C 0.1620(8) 0.3537(5) 0.3253(4) 0.040(3) Uani 1 1 d . . . . .
H15A H 0.110291 0.349548 0.303318 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.193607 0.403180 0.318697 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.141932 0.353023 0.359482 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.7134(8) 0.1517(6) 0.2707(3) 0.040(3) Uani 1 1 d . . . . .
H19A H 0.664024 0.173727 0.251495 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.716039 0.094389 0.265754 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.769474 0.175674 0.260028 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.5332(9) 0.0180(6) 0.7018(4) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.562158 0.028400 0.670275 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.482727 -0.017853 0.696746 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.575985 -0.006351 0.724450 0.072 Uiso 1 1 calc GR . . . .
C22 C 0.5033(8) 0.0285(7) 0.3489(4) 0.044(3) Uani 1 1 d . . . . .
H22A H 0.476534 0.001245 0.320783 0.066 Uiso 0.65 1 calc GR . P A 1
H22B H 0.557901 0.055383 0.338496 0.066 Uiso 0.65 1 calc GR . P A 1
H22C H 0.461224 0.067510 0.361846 0.066 Uiso 0.65 1 calc GR . P A 1
H22D H 0.521999 -0.001297 0.319876 0.066 Uiso 0.35 1 calc GR . P A 2
H22E H 0.555817 0.042490 0.368601 0.066 Uiso 0.35 1 calc GR . P A 2
H22F H 0.472580 0.076841 0.338587 0.066 Uiso 0.35 1 calc GR . P A 2
C23 C 0.2821(9) -0.0639(9) 0.4473(5) 0.059(4) Uani 1 1 d . . . . .
H23A H 0.229264 -0.047218 0.428758 0.089 Uiso 0.65 1 calc GR . P A 1
H23B H 0.291565 -0.027879 0.475036 0.089 Uiso 0.65 1 calc GR . P A 1
H23C H 0.273192 -0.117708 0.459650 0.089 Uiso 0.65 1 calc GR . P A 1
H23D H 0.243727 -0.100085 0.428728 0.089 Uiso 0.35 1 calc GR . P A 2
H23E H 0.284156 -0.012627 0.430587 0.089 Uiso 0.35 1 calc GR . P A 2
H23F H 0.258067 -0.056893 0.480461 0.089 Uiso 0.35 1 calc GR . P A 2
C9 C 0.6668(9) 0.4610(6) 0.6658(5) 0.049(3) Uani 1 1 d . . . . .
H9A H 0.701276 0.490568 0.641469 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.673464 0.486066 0.698104 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.603796 0.461004 0.656301 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.7266(8) 0.3949(7) 0.3036(4) 0.043(3) Uani 1 1 d . . . . .
H18A H 0.773437 0.393348 0.278654 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.712434 0.340877 0.314029 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.747298 0.425489 0.331986 0.064 Uiso 1 1 calc GR . . . .
C1 C 0.0959(8) 0.3198(7) 0.6343(4) 0.042(3) Uani 1 1 d . . . . .
H1A H 0.116508 0.290338 0.605499 0.063 Uiso 1 1 calc GR . . . .
H1B H 0.043039 0.350705 0.625481 0.063 Uiso 1 1 calc GR . . . .
H1C H 0.081038 0.282764 0.660673 0.063 Uiso 1 1 calc GR . . . .
C7 C 0.8880(10) 0.4520(8) 0.5917(5) 0.063(4) Uani 1 1 d . . . . .
H7A H 0.862942 0.433659 0.560391 0.095 Uiso 1 1 calc GR . . . .
H7B H 0.952631 0.458030 0.588455 0.095 Uiso 1 1 calc GR . . . .
H7C H 0.861525 0.503095 0.600301 0.095 Uiso 1 1 calc GR . . . .
C6 C 0.4744(8) 0.6169(5) 0.6442(4) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.452570 0.670298 0.637363 0.054 Uiso 1 1 calc GR . . . .
H6B H 0.533652 0.619999 0.659367 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.433470 0.590198 0.666759 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.2900(8) 0.1100(6) 0.2804(4) 0.039(2) Uani 1 1 d . . . . .
H14A H 0.287896 0.151600 0.255304 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.235010 0.078970 0.279005 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.341091 0.075414 0.274170 0.059 Uiso 1 1 calc GR . . . .
C11 C 0.5195(8) 0.2871(6) 0.7370(4) 0.043(3) Uani 1 1 d . . . . .
H11A H 0.543567 0.309759 0.706702 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.564349 0.252873 0.752293 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.503873 0.329780 0.759750 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.0986(8) 0.1023(7) 0.3826(5) 0.048(3) Uani 1 1 d . . . . .
H13A H 0.131350 0.055741 0.371146 0.072 Uiso 1 1 calc GR . . . .
H13B H 0.034507 0.092803 0.379338 0.072 Uiso 1 1 calc GR . . . .
H13C H 0.113291 0.112288 0.417175 0.072 Uiso 1 1 calc GR . . . .
C4 C 0.4150(8) 0.6995(6) 0.5066(5) 0.046(3) Uani 1 1 d . . . . .
H4A H 0.418261 0.700991 0.470691 0.069 Uiso 1 1 calc GR . . . .
H4B H 0.391072 0.749751 0.518733 0.069 Uiso 1 1 calc GR . . . .
H4C H 0.375952 0.656179 0.516824 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.3859(9) 0.4667(9) 0.2784(5) 0.068(4) Uani 1 1 d . . . . .
H16A H 0.345518 0.453344 0.251283 0.102 Uiso 1 1 calc GR . . . .
H16B H 0.377124 0.522083 0.287768 0.102 Uiso 1 1 calc GR . . . .
H16C H 0.373461 0.432541 0.306582 0.102 Uiso 1 1 calc GR . . . .
O42A O 0.4440(13) -0.0192(10) 0.3780(6) 0.028(4) Uani 0.35 1 d . . P A 2
O43A O 0.3615(13) -0.0930(11) 0.4501(8) 0.033(4) Uani 0.35 1 d . . P A 2
O44A O 0.5396(18) -0.1119(15) 0.4392(11) 0.046(6) Uani 0.35 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si8 O8 1.611(6) . ?
Si8 O11 1.599(6) . ?
Si8 O12 1.614(6) . ?
Si8 O20 1.591(6) . ?
Si5 O9 1.607(6) . ?
Si5 O12 1.596(6) . ?
Si5 O5 1.613(6) . ?
Si5 O17 1.599(6) . ?
Si7 O19 1.590(6) . ?
Si7 O11 1.607(6) . ?
Si7 O10 1.603(6) . ?
Si7 O7 1.610(6) . ?
Si3 O2 1.605(6) . ?
Si3 O7 1.617(6) . ?
Si3 O3 1.607(6) . ?
Si3 O15 1.585(6) . ?
Si1 O4 1.608(6) . ?
Si1 O5 1.609(6) . ?
Si1 O1 1.602(6) . ?
Si1 O13 1.594(6) . ?
Si6 O9 1.600(6) . ?
Si6 O6 1.608(6) . ?
Si6 O10 1.614(6) . ?
Si6 O18 1.586(6) . ?
Si4 O16 1.588(6) . ?
Si4 O8 1.620(6) . ?
Si4 O4 1.612(6) . ?
Si4 O3 1.606(7) . ?
Si2 O6 1.605(6) . ?
Si2 O2 1.617(6) . ?
Si2 O14 1.593(5) . ?
Si2 O1 1.608(6) . ?
Si10 O14 1.622(6) . ?
Si10 O26 1.613(6) . ?
Si10 O25 1.605(7) . ?
Si10 O24 1.619(6) . ?
Si15 O19 1.619(6) . ?
Si15 O41 1.604(7) . ?
Si15 O39 1.616(6) . ?
Si15 O40 1.613(6) . ?
Si14 O18 1.622(6) . ?
Si14 O36 1.619(7) . ?
Si14 O38 1.601(7) . ?
Si14 O37 1.608(6) . ?
Si12 O16 1.614(6) . ?
Si12 O31 1.609(8) . ?
Si12 O30 1.610(8) . ?
Si12 O32 1.599(7) . ?
Si11 O29 1.602(7) . ?
Si11 O15 1.632(6) . ?
Si11 O27 1.606(7) . ?
Si11 O28 1.615(6) . ?
Si16 O20 1.620(6) . ?
Si16 O44 1.596(11) . ?
Si16 O42 1.627(11) . ?
Si16 O43 1.563(12) . ?
Si16 O42A 1.573(17) . ?
Si16 O43A 1.694(19) . ?
Si16 O44A 1.58(2) . ?
Si13 O17 1.624(6) . ?
Si13 O34 1.610(7) . ?
Si13 O33 1.606(7) . ?
Si13 O35 1.609(6) . ?
Si9 O13 1.626(6) . ?
Si9 O22 1.610(7) . ?
Si9 O21 1.602(7) . ?
Si9 O23 1.612(7) . ?
O29 C9 1.428(11) . ?
O26 C6 1.447(10) . ?
O41 C21 1.442(11) . ?
O22 C2 1.436(12) . ?
O25 C5 1.425(12) . ?
O34 C14 1.429(10) . ?
O27 C7 1.435(12) . ?
O39 C19 1.443(10) . ?
O36 C16 1.409(14) . ?
O38 C18 1.450(13) . ?
O33 C13 1.432(12) . ?
O35 C15 1.430(11) . ?
O24 C4 1.428(13) . ?
O21 C1 1.429(12) . ?
O23 C3 1.429(11) . ?
O40 C20 1.413(12) . ?
O37 C17 1.403(12) . ?
O31 C11 1.445(13) . ?
O30 C10 1.442(12) . ?
O28 C8 1.418(12) . ?
O32 C12 1.419(11) . ?
O44 C24 1.426(17) . ?
O42 C22 1.366(14) . ?
C24 O44A 1.39(3) . ?
O43 C23 1.450(17) . ?
C22 O42A 1.412(19) . ?
C23 O43A 1.27(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Si8 O12 109.4(3) . . ?
O11 Si8 O8 110.3(3) . . ?
O11 Si8 O12 109.0(3) . . ?
O20 Si8 O8 108.5(3) . . ?
O20 Si8 O11 109.8(3) . . ?
O20 Si8 O12 109.8(3) . . ?
O9 Si5 O5 109.4(3) . . ?
O12 Si5 O9 109.1(3) . . ?
O12 Si5 O5 109.5(3) . . ?
O12 Si5 O17 110.9(3) . . ?
O17 Si5 O9 110.6(3) . . ?
O17 Si5 O5 107.4(3) . . ?
O19 Si7 O11 111.0(3) . . ?
O19 Si7 O10 109.6(3) . . ?
O19 Si7 O7 107.4(3) . . ?
O11 Si7 O7 109.7(3) . . ?
O10 Si7 O11 109.5(3) . . ?
O10 Si7 O7 109.7(3) . . ?
O2 Si3 O7 109.4(3) . . ?
O2 Si3 O3 109.9(4) . . ?
O3 Si3 O7 109.6(3) . . ?
O15 Si3 O2 109.3(3) . . ?
O15 Si3 O7 107.8(3) . . ?
O15 Si3 O3 110.7(3) . . ?
O4 Si1 O5 110.2(3) . . ?
O1 Si1 O4 109.8(3) . . ?
O1 Si1 O5 108.2(3) . . ?
O13 Si1 O4 109.4(3) . . ?
O13 Si1 O5 108.9(3) . . ?
O13 Si1 O1 110.4(3) . . ?
O9 Si6 O6 109.1(3) . . ?
O9 Si6 O10 110.1(3) . . ?
O6 Si6 O10 108.6(3) . . ?
O18 Si6 O9 109.8(3) . . ?
O18 Si6 O6 109.2(3) . . ?
O18 Si6 O10 110.0(3) . . ?
O16 Si4 O8 109.2(3) . . ?
O16 Si4 O4 110.5(3) . . ?
O16 Si4 O3 109.0(3) . . ?
O4 Si4 O8 108.8(3) . . ?
O3 Si4 O8 110.0(3) . . ?
O3 Si4 O4 109.3(3) . . ?
O6 Si2 O2 109.4(3) . . ?
O6 Si2 O1 109.5(3) . . ?
O14 Si2 O6 108.3(3) . . ?
O14 Si2 O2 110.7(3) . . ?
O14 Si2 O1 110.0(3) . . ?
O1 Si2 O2 108.9(3) . . ?
O26 Si10 O14 106.0(3) . . ?
O26 Si10 O24 114.3(4) . . ?
O25 Si10 O14 111.3(3) . . ?
O25 Si10 O26 108.2(4) . . ?
O25 Si10 O24 108.2(3) . . ?
O24 Si10 O14 108.8(3) . . ?
O41 Si15 O19 109.4(3) . . ?
O41 Si15 O39 114.1(3) . . ?
O41 Si15 O40 107.7(3) . . ?
O39 Si15 O19 105.4(3) . . ?
O40 Si15 O19 111.3(3) . . ?
O40 Si15 O39 109.1(3) . . ?
O36 Si14 O18 107.8(4) . . ?
O38 Si14 O18 111.6(3) . . ?
O38 Si14 O36 106.2(4) . . ?
O38 Si14 O37 108.6(4) . . ?
O37 Si14 O18 110.0(3) . . ?
O37 Si14 O36 112.6(4) . . ?
O31 Si12 O16 111.2(4) . . ?
O31 Si12 O30 108.4(4) . . ?
O30 Si12 O16 108.3(4) . . ?
O32 Si12 O16 109.3(4) . . ?
O32 Si12 O31 110.1(4) . . ?
O32 Si12 O30 109.5(4) . . ?
O29 Si11 O15 109.0(4) . . ?
O29 Si11 O27 114.8(4) . . ?
O29 Si11 O28 107.6(4) . . ?
O27 Si11 O15 107.8(4) . . ?
O27 Si11 O28 106.2(4) . . ?
O28 Si11 O15 111.5(3) . . ?
O20 Si16 O42 109.3(4) . . ?
O20 Si16 O43A 101.4(7) . . ?
O44 Si16 O20 107.8(5) . . ?
O44 Si16 O42 108.0(6) . . ?
O43 Si16 O20 112.4(5) . . ?
O43 Si16 O44 110.5(6) . . ?
O43 Si16 O42 108.8(6) . . ?
O42A Si16 O20 114.7(7) . . ?
O42A Si16 O43A 104.5(10) . . ?
O42A Si16 O44A 113.9(13) . . ?
O44A Si16 O20 112.4(9) . . ?
O44A Si16 O43A 108.5(12) . . ?
O34 Si13 O17 105.8(3) . . ?
O33 Si13 O17 109.1(3) . . ?
O33 Si13 O34 114.0(3) . . ?
O33 Si13 O35 107.7(4) . . ?
O35 Si13 O17 111.3(3) . . ?
O35 Si13 O34 109.0(3) . . ?
O22 Si9 O13 108.5(3) . . ?
O22 Si9 O23 108.1(3) . . ?
O21 Si9 O13 109.7(3) . . ?
O21 Si9 O22 109.9(4) . . ?
O21 Si9 O23 108.9(4) . . ?
O23 Si9 O13 111.7(4) . . ?
Si6 O9 Si5 150.7(4) . . ?
Si4 O16 Si12 158.5(4) . . ?
Si8 O8 Si4 141.8(4) . . ?
Si7 O19 Si15 145.0(4) . . ?
Si8 O11 Si7 151.4(4) . . ?
Si1 O4 Si4 151.2(4) . . ?
Si2 O6 Si6 147.0(4) . . ?
Si7 O10 Si6 147.4(4) . . ?
Si5 O12 Si8 151.1(4) . . ?
Si3 O2 Si2 148.3(4) . . ?
Si1 O5 Si5 142.9(4) . . ?
Si7 O7 Si3 145.1(4) . . ?
Si4 O3 Si3 150.4(4) . . ?
Si2 O14 Si10 141.1(4) . . ?
Si1 O1 Si2 150.7(4) . . ?
Si5 O17 Si13 141.8(4) . . ?
Si1 O13 Si9 148.9(4) . . ?
C9 O29 Si11 126.3(7) . . ?
C6 O26 Si10 122.9(6) . . ?
C21 O41 Si15 122.4(6) . . ?
Si3 O15 Si11 143.7(4) . . ?
C2 O22 Si9 121.7(6) . . ?
Si6 O18 Si14 157.5(4) . . ?
C5 O25 Si10 123.3(6) . . ?
C14 O34 Si13 122.3(6) . . ?
C7 O27 Si11 125.6(7) . . ?
C19 O39 Si15 123.7(6) . . ?
C16 O36 Si14 124.4(7) . . ?
C18 O38 Si14 121.8(6) . . ?
C13 O33 Si13 123.7(6) . . ?
Si8 O20 Si16 146.0(4) . . ?
C15 O35 Si13 124.0(6) . . ?
C4 O24 Si10 123.5(6) . . ?
C1 O21 Si9 126.6(7) . . ?
C3 O23 Si9 124.3(5) . . ?
C20 O40 Si15 122.8(6) . . ?
C17 O37 Si14 125.3(6) . . ?
C11 O31 Si12 124.3(7) . . ?
C10 O30 Si12 123.8(6) . . ?
C8 O28 Si11 124.2(6) . . ?
C12 O32 Si12 126.0(7) . . ?
C24 O44 Si16 124.5(9) . . ?
C22 O42 Si16 125.8(9) . . ?
C23 O43 Si16 124.3(9) . . ?
C22 O42A Si16 126.4(14) . . ?
C23 O43A Si16 127.7(15) . . ?
C24 O44A Si16 128.2(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene and hexane'
