# Electronic Supplementary Material (ESI) for ChemComm.
# 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_exp_824_11
_audit_block_doi                 10.5517/ccdc.csd.cc2d9q4l
_database_code_depnum_ccdc_archive 'CCDC 2213869'
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H63 Si'
_chemical_formula_sum            'C60 H63 Si'
_chemical_formula_weight         812.19
_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 0.0181 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'
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                   22.5678(8)
_cell_length_b                   17.3752(8)
_cell_length_c                   12.8103(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.295(5)
_cell_angle_gamma                90
_cell_volume                     4821.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    929
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      58.8090
_cell_measurement_theta_min      2.0430
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.835
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13422
_diffrn_reflns_point_group_measured_fraction_full 0.835
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         4.405
_diffrn_ambient_temperature      160.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00 124.00   0.50    2.00    --   35.19  15.00  51.00  264
  2  ω   -129.00 -88.00   0.50   10.00    -- -100.00-111.00  95.00   82
  3  ω   -117.00 -44.00   0.50   10.00    -- -100.00 133.00 -92.00  146
  4  ω     28.00 147.00   0.50   10.00    --  107.62  15.00  51.00  238
  5  ω     62.00 118.00   0.50    2.00    --   35.19 179.00 -60.00  112
  6  ω    -48.00 -23.00   0.50   10.00    -- -100.00  45.00 150.00   50
  7  ω     34.00  59.00   0.50   10.00    --  107.62-111.00  30.00   50
  8  ω     24.00 106.00   0.50   10.00    --  107.62 -94.00  60.00  164
  9  ω     35.00  62.00   0.50   10.00    --  107.62 -61.00 150.00   54
 10  ω     76.00 108.00   0.50   10.00    --  107.62-111.00  30.00   64
 11  ω     30.00  56.00   0.50   10.00    --  107.62-111.00  60.00   52
 12  ω     69.00  95.00   0.50   10.00    --  107.62-111.00  60.00   52
 13  ω     27.00  53.00   0.50   10.00    --  107.62 -45.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3974
_reflns_number_total             7116
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.039
_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)+(0.1292P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2381
_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
 C57-C58A \\sim C57-C58
 with sigma of 0.02
 C57-C60A \\sim C57-C60
 with sigma of 0.02
 C57-C59A \\sim C57-C59
 with sigma of 0.02
 C54A-C56A \\sim C54-C56
 with sigma of 0.04
 C55A-C56A \\sim C55-C56
 with sigma of 0.04
 C5-C53A \\sim C5-C53
 with sigma of 0.02
 C53A-C55A \\sim C53-C55
 with sigma of 0.02
 C53A-C54A \\sim C53-C54
 with sigma of 0.02
 C53A-C56A \\sim C53-C56
 with sigma of 0.02
 C55A-C54A \\sim C55-C54
 with sigma of 0.04
 C5-C55A \\sim C5-C55
 with sigma of 0.04
 C5-C54A \\sim C5-C54
 with sigma of 0.04
 C5-C56A \\sim C5-C56
 with sigma of 0.04
 C46-C44 \\sim C44-C45
 with sigma of 0.02
3. Rigid bond restraints
 Si1, C44, C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C53 \\sim C54 \\sim C54A \\sim C56 \\sim C56A \\sim C55 \\sim C55A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C57 \\sim C59 \\sim C59A \\sim C58 \\sim C58A \\sim C60A \\sim C60: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Si1 \\sim C44 \\sim C45 \\sim C46: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
5. Others
 Sof(C59)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C58)=Sof(H58D)=Sof(H58E)=Sof(H58F)=
 Sof(C60)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(1)
 Sof(C58A)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C60A)=Sof(H60A)=Sof(H60B)=
 Sof(H60C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(1)
 Sof(C54)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C53)=Sof(C55)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=Sof(C56)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(C53A)=Sof(C55A)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C54A)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C50(H50), C47(H47), C44(H44)
6.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C26(H26), C10(H10), C7(H7), C4(H4), C12(H12), C13(H13), C16(H16),
 C3(H3), C30(H30), C6(H6), C9(H9), C25(H25), C37(H37), C17(H17), C40(H40),
 C19(H19), C38(H38), C24(H24), C33(H33), C39(H39), C32(H32), C18(H18), C31(H31)
6.c Idealised Me refined as rotating group:
 C58A(H58A,H58B,H58C), C52(H52A,H52B,H52C), C55A(H55A,H55B,H55C), C54A(H54A,
 H54B,H54C), C56A(H56A,H56B,H56C), C51(H51A,H51B,H51C), C60A(H60A,H60B,H60C),
 C49(H49A,H49B,H49C), C59A(H59A,H59B,H59C), C46(H46A,H46B,H46C), C48(H48A,H48B,
 H48C), C59(H59D,H59E,H59F), C58(H58D,H58E,H58F), C60(H60D,H60E,H60F), C54(H54D,
 H54E,H54F), C55(H55D,H55E,H55F), C56(H56D,H56E,H56F), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.85810(6) 0.93770(10) 0.90879(14) 0.0797(5) Uani 1 1 d . U . . .
C2 C 0.23437(17) 0.7514(2) 0.4813(4) 0.0539(10) Uani 1 1 d . . . . .
C14 C 0.35138(17) 0.7499(2) 0.5227(4) 0.0535(9) Uani 1 1 d . . . . .
C27 C 0.36829(17) 0.8247(2) 0.5000(3) 0.0534(10) Uani 1 1 d . . . . .
C21 C 0.47147(17) 0.8071(2) 0.6287(4) 0.0559(10) Uani 1 1 d . . . . .
C22 C 0.42837(17) 0.8545(2) 0.5554(4) 0.0572(10) Uani 1 1 d . . . . .
C15 C 0.39395(18) 0.7043(2) 0.6010(4) 0.0564(10) Uani 1 1 d . . . . .
C8 C 0.28813(17) 0.6495(2) 0.3976(3) 0.0524(10) Uani 1 1 d . . . . .
C1 C 0.29004(18) 0.7172(2) 0.4649(4) 0.0560(10) Uani 1 1 d . . . . .
C41 C 0.58273(18) 0.8214(2) 0.6351(4) 0.0574(10) Uani 1 1 d . . . . .
C20 C 0.45459(18) 0.7329(2) 0.6518(4) 0.0573(10) Uani 1 1 d . . . . .
C36 C 0.64551(19) 0.8436(3) 0.6919(4) 0.0622(12) Uani 1 1 d . . . . .
C5 C 0.12667(18) 0.8185(3) 0.5167(4) 0.0608(11) Uani 1 1 d D . . . .
C28 C 0.53568(18) 0.8357(2) 0.6841(4) 0.0588(11) Uani 1 1 d . . . . .
C23 C 0.44316(18) 0.9312(2) 0.5341(4) 0.0653(12) Uani 1 1 d . . . . .
H23 H 0.482651 0.951349 0.570837 0.078 Uiso 1 1 calc R U . . .
C26 C 0.32783(17) 0.8735(3) 0.4218(4) 0.0607(11) Uani 1 1 d . . . . .
H26 H 0.288672 0.854389 0.381459 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2441(2) 0.5269(3) 0.3237(4) 0.0631(11) Uani 1 1 d . . . . .
H10 H 0.213010 0.489049 0.318256 0.076 Uiso 1 1 calc R U . . .
C7 C 0.17613(18) 0.7447(3) 0.4046(4) 0.0593(10) Uani 1 1 d . . . . .
H7 H 0.172652 0.717675 0.338672 0.071 Uiso 1 1 calc R U . . .
C34 C 0.61089(19) 0.8947(3) 0.8413(4) 0.0626(11) Uani 1 1 d . . . . .
C11 C 0.2890(2) 0.5161(3) 0.2685(4) 0.0629(11) Uani 1 1 d . . . . .
C29 C 0.54830(19) 0.8702(2) 0.7860(4) 0.0597(11) Uani 1 1 d . . . . .
C4 C 0.18447(19) 0.8271(3) 0.5909(4) 0.0607(11) Uani 1 1 d . . . . .
H4 H 0.188280 0.855939 0.655449 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3333(2) 0.5735(3) 0.2804(4) 0.0632(11) Uani 1 1 d . . . . .
H12 H 0.364162 0.568322 0.243497 0.076 Uiso 1 1 calc R U . . .
C13 C 0.33389(18) 0.6372(3) 0.3439(4) 0.0582(10) Uani 1 1 d . . . . .
H13 H 0.365968 0.674046 0.351741 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3781(2) 0.6311(3) 0.6350(4) 0.0673(12) Uani 1 1 d . . . . .
H16 H 0.337501 0.611890 0.604906 0.081 Uiso 1 1 calc R U . . .
C3 C 0.23634(19) 0.7946(3) 0.5726(4) 0.0600(11) Uani 1 1 d . . . . .
H3 H 0.275053 0.802235 0.625025 0.072 Uiso 1 1 calc R U . . .
C30 C 0.5033(2) 0.8812(3) 0.8418(4) 0.0664(12) Uani 1 1 d . . . . .
H30 H 0.461987 0.866389 0.806546 0.080 Uiso 1 1 calc R U . . .
C6 C 0.12430(18) 0.7765(3) 0.4228(4) 0.0655(12) Uani 1 1 d . . . . .
H6 H 0.085630 0.769726 0.369961 0.079 Uiso 1 1 calc R U . . .
C9 C 0.24451(19) 0.5913(2) 0.3854(4) 0.0599(10) Uani 1 1 d . . . . .
H9 H 0.213370 0.596433 0.421717 0.072 Uiso 1 1 calc R U . . .
C35 C 0.65803(19) 0.8808(3) 0.7925(4) 0.0630(12) Uani 1 1 d . . . . .
C25 C 0.34377(19) 0.9458(3) 0.4040(4) 0.0696(12) Uani 1 1 d . . . . .
H25 H 0.315749 0.976905 0.351750 0.084 Uiso 1 1 calc R U . . .
C37 C 0.6928(2) 0.8257(3) 0.6410(4) 0.0671(12) Uani 1 1 d . . . . .
H37 H 0.734248 0.840205 0.675914 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4194(2) 0.5882(3) 0.7092(4) 0.0751(13) Uani 1 1 d . . . . .
H17 H 0.407295 0.539607 0.730433 0.090 Uiso 1 1 calc R U . . .
C40 C 0.5717(2) 0.7855(3) 0.5324(4) 0.0691(12) Uani 1 1 d . . . . .
H40 H 0.530608 0.772434 0.493265 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4968(2) 0.6840(3) 0.7280(4) 0.0693(12) Uani 1 1 d . . . . .
H19 H 0.537820 0.701383 0.759847 0.083 Uiso 1 1 calc R U . . .
C38 C 0.6800(2) 0.7888(3) 0.5448(4) 0.0738(13) Uani 1 1 d . . . . .
H38 H 0.712556 0.775871 0.514430 0.089 Uiso 1 1 calc R U . . .
C42 C 0.7205(2) 0.9036(3) 0.8448(4) 0.0710(13) Uani 1 1 d . . . . .
C24 C 0.4025(2) 0.9763(3) 0.4627(5) 0.0759(14) Uani 1 1 d . . . . .
H24 H 0.412757 1.028099 0.451587 0.091 Uiso 1 1 calc R U . . .
C53A C 0.0679(3) 0.8512(4) 0.5387(8) 0.068(2) Uani 0.72(2) 1 d D . P A 1
C33 C 0.6226(2) 0.9290(3) 0.9456(4) 0.0702(13) Uani 1 1 d . . . . .
H33 H 0.663023 0.946336 0.981789 0.084 Uiso 1 1 calc R U . . .
C39 C 0.6181(2) 0.7691(3) 0.4883(4) 0.0717(12) Uani 1 1 d . . . . .
H39 H 0.609410 0.744427 0.419470 0.086 Uiso 1 1 calc R U . . .
C57 C 0.2871(2) 0.4465(3) 0.1953(4) 0.0753(13) Uani 1 1 d D U . . .
C43 C 0.7741(2) 0.9191(3) 0.8781(4) 0.0768(14) Uani 1 1 d . . . . .
C32 C 0.5769(2) 0.9373(3) 0.9947(4) 0.0776(14) Uani 1 1 d . . . . .
H32 H 0.585940 0.960583 1.064453 0.093 Uiso 1 1 calc R U . . .
C18 C 0.4802(2) 0.6147(3) 0.7555(5) 0.0803(14) Uani 1 1 d . . . . .
H18 H 0.509183 0.583507 0.805947 0.096 Uiso 1 1 calc R U . . .
C31 C 0.5159(2) 0.9118(3) 0.9436(4) 0.0762(13) Uani 1 1 d . . . . .
H31 H 0.484543 0.916112 0.979554 0.091 Uiso 1 1 calc R U . . .
C50 C 0.8673(3) 1.0264(4) 0.8354(6) 0.0989(19) Uani 1 1 d . . . . .
H50 H 0.912537 1.036691 0.850533 0.119 Uiso 1 1 calc R U . . .
C47 C 0.8869(3) 0.9464(6) 1.0621(7) 0.132(3) Uani 1 1 d . . . . .
H47 H 0.862121 0.989166 1.081160 0.158 Uiso 1 1 calc R U . . .
C58A C 0.2357(6) 0.4559(9) 0.0921(9) 0.097(4) Uani 0.670(15) 1 d D U P B 1
H58A H 0.195928 0.455319 0.108915 0.145 Uiso 0.670(15) 1 calc R U P B 1
H58B H 0.237073 0.413535 0.042339 0.145 Uiso 0.670(15) 1 calc R U P B 1
H58C H 0.240600 0.504980 0.057760 0.145 Uiso 0.670(15) 1 calc R U P B 1
C52 C 0.8380(5) 1.0960(4) 0.8743(8) 0.149(4) Uani 1 1 d . . . . .
H52A H 0.793049 1.093230 0.845061 0.223 Uiso 1 1 calc R U . . .
H52B H 0.853126 1.143299 0.848777 0.223 Uiso 1 1 calc R U . . .
H52C H 0.849189 1.096130 0.953925 0.223 Uiso 1 1 calc R U . . .
C55A C 0.0265(6) 0.8884(10) 0.4382(11) 0.117(4) Uani 0.72(2) 1 d D U P A 1
H55A H -0.010193 0.909262 0.454647 0.175 Uiso 0.72(2) 1 calc R U P A 1
H55B H 0.014033 0.850057 0.380136 0.175 Uiso 0.72(2) 1 calc R U P A 1
H55C H 0.048932 0.930242 0.414579 0.175 Uiso 0.72(2) 1 calc R U P A 1
C54A C 0.0819(4) 0.9082(8) 0.6315(11) 0.096(4) Uani 0.72(2) 1 d D U P A 1
H54A H 0.043099 0.927247 0.642193 0.144 Uiso 0.72(2) 1 calc R U P A 1
H54B H 0.105375 0.951481 0.614348 0.144 Uiso 0.72(2) 1 calc R U P A 1
H54C H 0.106177 0.882905 0.698131 0.144 Uiso 0.72(2) 1 calc R U P A 1
C56A C 0.0331(6) 0.7815(8) 0.5721(15) 0.113(4) Uani 0.72(2) 1 d D U P A 1
H56A H 0.063230 0.745845 0.617410 0.170 Uiso 0.72(2) 1 calc R U P A 1
H56B H 0.008968 0.754719 0.506666 0.170 Uiso 0.72(2) 1 calc R U P A 1
H56C H 0.005425 0.800291 0.613311 0.170 Uiso 0.72(2) 1 calc R U P A 1
C51 C 0.8395(4) 1.0199(5) 0.7096(6) 0.129(3) Uani 1 1 d . . . . .
H51A H 0.855693 0.973603 0.683371 0.193 Uiso 1 1 calc R U . . .
H51B H 0.851036 1.065399 0.674570 0.193 Uiso 1 1 calc R U . . .
H51C H 0.794467 1.016476 0.691927 0.193 Uiso 1 1 calc R U . . .
C60A C 0.2807(6) 0.3724(5) 0.2543(8) 0.088(3) Uani 0.670(15) 1 d D U P B 1
H60A H 0.313469 0.369855 0.323182 0.131 Uiso 0.670(15) 1 calc R U P B 1
H60B H 0.284276 0.328222 0.208847 0.131 Uiso 0.670(15) 1 calc R U P B 1
H60C H 0.240381 0.371284 0.268918 0.131 Uiso 0.670(15) 1 calc R U P B 1
C49 C 0.8761(5) 0.8798(7) 1.1254(9) 0.171(4) Uani 1 1 d . . . . .
H49A H 0.831698 0.874371 1.116453 0.257 Uiso 1 1 calc R U . . .
H49B H 0.897629 0.887637 1.202462 0.257 Uiso 1 1 calc R U . . .
H49C H 0.891677 0.833073 1.099380 0.257 Uiso 1 1 calc R U . . .
C59A C 0.3496(4) 0.4373(8) 0.1680(12) 0.099(3) Uani 0.670(15) 1 d D U P B 1
H59A H 0.356352 0.482059 0.126157 0.149 Uiso 0.670(15) 1 calc R U P B 1
H59B H 0.348589 0.390485 0.124965 0.149 Uiso 0.670(15) 1 calc R U P B 1
H59C H 0.383149 0.433720 0.235603 0.149 Uiso 0.670(15) 1 calc R U P B 1
C44 C 0.8902(4) 0.8494(5) 0.8609(9) 0.147(2) Uani 1 1 d D U . . .
H44 H 0.926314 0.846695 0.927286 0.177 Uiso 1 1 calc R U . . .
C46 C 0.8664(4) 0.7739(5) 0.8814(11) 0.193(4) Uani 1 1 d D U . . .
H46A H 0.828711 0.762179 0.823474 0.290 Uiso 1 1 calc R U . . .
H46B H 0.856920 0.774906 0.951580 0.290 Uiso 1 1 calc R U . . .
H46C H 0.897492 0.734290 0.882949 0.290 Uiso 1 1 calc R U . . .
C48 C 0.9525(4) 0.9726(11) 1.1016(8) 0.267(10) Uani 1 1 d . . . . .
H48A H 0.979867 0.931351 1.091076 0.400 Uiso 1 1 calc R U . . .
H48B H 0.962343 0.985457 1.179072 0.400 Uiso 1 1 calc R U . . .
H48C H 0.958293 1.018210 1.060511 0.400 Uiso 1 1 calc R U . . .
C59 C 0.3467(9) 0.4031(15) 0.220(2) 0.101(5) Uani 0.330(15) 1 d D U P B 2
H59D H 0.381254 0.439297 0.242897 0.152 Uiso 0.330(15) 1 calc R U P B 2
H59E H 0.349419 0.375582 0.154771 0.152 Uiso 0.330(15) 1 calc R U P B 2
H59F H 0.348492 0.366135 0.278570 0.152 Uiso 0.330(15) 1 calc R U P B 2
C58 C 0.2584(12) 0.4730(18) 0.0795(14) 0.087(6) Uani 0.330(15) 1 d D U P B 2
H58D H 0.216012 0.490339 0.071425 0.130 Uiso 0.330(15) 1 calc R U P B 2
H58E H 0.257892 0.430128 0.029500 0.130 Uiso 0.330(15) 1 calc R U P B 2
H58F H 0.282659 0.515521 0.062659 0.130 Uiso 0.330(15) 1 calc R U P B 2
C60 C 0.2412(11) 0.3815(11) 0.209(2) 0.099(5) Uani 0.330(15) 1 d D U P B 2
H60D H 0.241169 0.378763 0.285700 0.148 Uiso 0.330(15) 1 calc R U P B 2
H60E H 0.254468 0.331938 0.187074 0.148 Uiso 0.330(15) 1 calc R U P B 2
H60F H 0.199503 0.393414 0.163873 0.148 Uiso 0.330(15) 1 calc R U P B 2
C54 C 0.0792(11) 0.9362(15) 0.571(3) 0.107(6) Uani 0.28(2) 1 d D U P A 2
H54D H 0.045097 0.953809 0.598757 0.160 Uiso 0.28(2) 1 calc R U P A 2
H54E H 0.082550 0.969666 0.511756 0.160 Uiso 0.28(2) 1 calc R U P A 2
H54F H 0.117832 0.937998 0.630202 0.160 Uiso 0.28(2) 1 calc R U P A 2
C53 C 0.0670(9) 0.8546(14) 0.530(2) 0.108(6) Uani 0.28(2) 1 d D U P A 2
C55 C 0.0144(13) 0.854(2) 0.428(3) 0.114(8) Uani 0.28(2) 1 d D U P A 2
H55D H -0.004393 0.802557 0.417676 0.170 Uiso 0.28(2) 1 calc R U P A 2
H55E H 0.029736 0.866750 0.366024 0.170 Uiso 0.28(2) 1 calc R U P A 2
H55F H -0.016609 0.891850 0.434254 0.170 Uiso 0.28(2) 1 calc R U P A 2
C56 C 0.0497(14) 0.804(2) 0.618(3) 0.105(6) Uani 0.28(2) 1 d D U P A 2
H56D H 0.079891 0.812049 0.689038 0.158 Uiso 0.28(2) 1 calc R U P A 2
H56E H 0.049948 0.749362 0.597989 0.158 Uiso 0.28(2) 1 calc R U P A 2
H56F H 0.008475 0.817898 0.622738 0.158 Uiso 0.28(2) 1 calc R U P A 2
C45 C 0.9274(7) 0.8535(8) 0.7907(10) 0.231(5) Uani 1 1 d D U . . .
H45A H 0.901345 0.857649 0.715528 0.347 Uiso 1 1 calc R U . . .
H45B H 0.952841 0.806995 0.798463 0.347 Uiso 1 1 calc R U . . .
H45C H 0.954239 0.898815 0.808676 0.347 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 C43 1.852(5) . ?
Si1 C50 1.847(7) . ?
Si1 C47 1.894(8) . ?
Si1 C44 1.872(9) . ?
C2 C1 1.457(6) . ?
C2 C7 1.408(6) . ?
C2 C3 1.380(6) . ?
C14 C27 1.407(6) . ?
C14 C15 1.420(6) . ?
C14 C1 1.487(5) . ?
C27 C22 1.439(5) . ?
C27 C26 1.430(6) . ?
C21 C22 1.412(6) . ?
C21 C20 1.398(6) . ?
C21 C28 1.508(5) . ?
C22 C23 1.420(6) . ?
C15 C20 1.430(6) . ?
C15 C16 1.422(6) . ?
C8 C1 1.452(6) . ?
C8 C13 1.409(6) . ?
C8 C9 1.389(6) . ?
C41 C36 1.451(6) . ?
C41 C28 1.399(6) . ?
C41 C40 1.414(7) . ?
C20 C19 1.436(6) . ?
C36 C35 1.398(7) . ?
C36 C37 1.433(7) . ?
C5 C4 1.390(6) . ?
C5 C6 1.394(7) . ?
C5 C53A 1.541(7) . ?
C5 C53 1.539(16) . ?
C28 C29 1.391(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.350(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.343(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(6) . ?
C10 C9 1.368(6) . ?
C7 H7 0.9500 . ?
C7 C6 1.372(6) . ?
C34 C29 1.455(6) . ?
C34 C35 1.399(7) . ?
C34 C33 1.418(7) . ?
C11 C12 1.389(6) . ?
C11 C57 1.524(7) . ?
C29 C30 1.409(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(6) . ?
C13 H13 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.353(7) . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.363(7) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C35 C42 1.436(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.429(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.346(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.410(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.352(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.337(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.423(7) . ?
C42 C43 1.196(6) . ?
C24 H24 0.9500 . ?
C53A C55A 1.507(11) . ?
C53A C54A 1.512(10) . ?
C53A C56A 1.566(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.356(7) . ?
C39 H39 0.9500 . ?
C57 C58A 1.503(10) . ?
C57 C60A 1.520(10) . ?
C57 C59A 1.554(10) . ?
C57 C59 1.497(15) . ?
C57 C58 1.514(16) . ?
C57 C60 1.575(16) . ?
C32 H32 0.9500 . ?
C32 C31 1.419(7) . ?
C18 H18 0.9500 . ?
C31 H31 0.9500 . ?
C50 H50 1.0000 . ?
C50 C52 1.527(9) . ?
C50 C51 1.560(10) . ?
C47 H47 1.0000 . ?
C47 C49 1.472(12) . ?
C47 C48 1.495(10) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C46 1.470(9) . ?
C44 C45 1.393(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C58 H58D 0.9800 . ?
C58 H58E 0.9800 . ?
C58 H58F 0.9800 . ?
C60 H60D 0.9800 . ?
C60 H60E 0.9800 . ?
C60 H60F 0.9800 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
C54 C53 1.510(18) . ?
C53 C55 1.501(18) . ?
C53 C56 1.563(19) . ?
C55 H55D 0.9800 . ?
C55 H55E 0.9800 . ?
C55 H55F 0.9800 . ?
C56 H56D 0.9800 . ?
C56 H56E 0.9800 . ?
C56 H56F 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C43 Si1 C47 105.5(3) . . ?
C43 Si1 C44 104.7(3) . . ?
C50 Si1 C43 107.0(3) . . ?
C50 Si1 C47 114.0(4) . . ?
C50 Si1 C44 114.0(4) . . ?
C44 Si1 C47 110.7(5) . . ?
C7 C2 C1 122.6(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C7 116.0(4) . . ?
C27 C14 C15 119.5(4) . . ?
C27 C14 C1 121.2(4) . . ?
C15 C14 C1 119.3(4) . . ?
C14 C27 C22 120.2(4) . . ?
C14 C27 C26 122.4(4) . . ?
C26 C27 C22 117.4(4) . . ?
C22 C21 C28 120.8(4) . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 C28 119.2(4) . . ?
C21 C22 C27 119.7(4) . . ?
C21 C22 C23 121.4(4) . . ?
C23 C22 C27 118.9(4) . . ?
C14 C15 C20 119.9(4) . . ?
C14 C15 C16 122.5(4) . . ?
C16 C15 C20 117.5(4) . . ?
C13 C8 C1 120.6(4) . . ?
C9 C8 C1 124.0(4) . . ?
C9 C8 C13 115.3(4) . . ?
C2 C1 C14 119.5(4) . . ?
C8 C1 C2 122.2(4) . . ?
C8 C1 C14 118.3(4) . . ?
C28 C41 C36 119.0(4) . . ?
C28 C41 C40 122.6(4) . . ?
C40 C41 C36 118.4(4) . . ?
C21 C20 C15 120.5(4) . . ?
C21 C20 C19 121.4(4) . . ?
C15 C20 C19 118.1(4) . . ?
C35 C36 C41 120.1(4) . . ?
C35 C36 C37 122.4(4) . . ?
C37 C36 C41 117.5(4) . . ?
C4 C5 C6 116.6(4) . . ?
C4 C5 C53A 121.8(5) . . ?
C4 C5 C53 124.1(11) . . ?
C6 C5 C53A 121.6(5) . . ?
C6 C5 C53 119.2(11) . . ?
C41 C28 C21 118.7(4) . . ?
C29 C28 C21 120.0(4) . . ?
C29 C28 C41 121.1(4) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.7(4) . . ?
C25 C26 H26 119.1 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(4) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C35 C34 C29 119.2(4) . . ?
C35 C34 C33 122.1(4) . . ?
C33 C34 C29 118.7(4) . . ?
C10 C11 C57 121.2(4) . . ?
C12 C11 C10 116.6(4) . . ?
C12 C11 C57 122.2(4) . . ?
C28 C29 C34 119.9(4) . . ?
C28 C29 C30 123.2(4) . . ?
C30 C29 C34 116.9(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.4 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.7(4) . . ?
C12 C13 H13 119.2 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.1 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C29 C30 H30 118.3 . . ?
C31 C30 C29 123.4(4) . . ?
C31 C30 H30 118.3 . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 H6 119.0 . . ?
C8 C9 H9 118.3 . . ?
C10 C9 C8 123.4(4) . . ?
C10 C9 H9 118.3 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 C42 118.5(4) . . ?
C34 C35 C42 120.9(4) . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C36 C37 H37 119.2 . . ?
C38 C37 C36 121.6(4) . . ?
C38 C37 H37 119.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C41 C40 H40 119.1 . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40 119.1 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 C20 122.0(4) . . ?
C18 C19 H19 119.0 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C43 C42 C35 172.3(6) . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C5 C53A C56A 106.8(6) . . ?
C55A C53A C5 111.1(7) . . ?
C55A C53A C54A 109.4(8) . . ?
C55A C53A C56A 109.2(8) . . ?
C54A C53A C5 112.6(6) . . ?
C54A C53A C56A 107.6(9) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 C34 121.1(4) . . ?
C32 C33 H33 119.4 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C11 C57 C59A 110.4(5) . . ?
C11 C57 C60 113.9(9) . . ?
C58A C57 C11 109.7(7) . . ?
C58A C57 C60A 111.9(8) . . ?
C58A C57 C59A 109.7(8) . . ?
C60A C57 C11 110.9(5) . . ?
C60A C57 C59A 104.1(7) . . ?
C59 C57 C11 113.7(10) . . ?
C59 C57 C58 118.1(15) . . ?
C59 C57 C60 101.3(14) . . ?
C58 C57 C11 107.0(13) . . ?
C58 C57 C60 102.4(14) . . ?
C42 C43 Si1 171.1(5) . . ?
C33 C32 H32 119.4 . . ?
C33 C32 C31 121.2(5) . . ?
C31 C32 H32 119.4 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(5) . . ?
C19 C18 H18 120.2 . . ?
C30 C31 C32 118.6(5) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
Si1 C50 H50 107.8 . . ?
C52 C50 Si1 112.0(5) . . ?
C52 C50 H50 107.8 . . ?
C52 C50 C51 108.0(7) . . ?
C51 C50 Si1 113.3(5) . . ?
C51 C50 H50 107.8 . . ?
Si1 C47 H47 105.0 . . ?
C49 C47 Si1 116.5(7) . . ?
C49 C47 H47 105.0 . . ?
C49 C47 C48 110.8(9) . . ?
C48 C47 Si1 113.2(6) . . ?
C48 C47 H47 105.0 . . ?
C57 C58A H58A 109.5 . . ?
C57 C58A H58B 109.5 . . ?
C57 C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53A C55A H55A 109.5 . . ?
C53A C55A H55B 109.5 . . ?
C53A C55A H55C 109.5 . . ?
H55A C55A H55B 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C53A C56A H56A 109.5 . . ?
C53A C56A H56B 109.5 . . ?
C53A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C60A H60A 109.5 . . ?
C57 C60A H60B 109.5 . . ?
C57 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 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 . . ?
C57 C59A H59A 109.5 . . ?
C57 C59A H59B 109.5 . . ?
C57 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
Si1 C44 H44 93.3 . . ?
C46 C44 Si1 118.5(7) . . ?
C46 C44 H44 93.3 . . ?
C45 C44 Si1 121.9(8) . . ?
C45 C44 H44 93.3 . . ?
C45 C44 C46 118.6(10) . . ?
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 . . ?
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 . . ?
C57 C59 H59D 109.5 . . ?
C57 C59 H59E 109.5 . . ?
C57 C59 H59F 109.5 . . ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
C57 C58 H58D 109.5 . . ?
C57 C58 H58E 109.5 . . ?
C57 C58 H58F 109.5 . . ?
H58D C58 H58E 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
C57 C60 H60D 109.5 . . ?
C57 C60 H60E 109.5 . . ?
C57 C60 H60F 109.5 . . ?
H60D C60 H60E 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
H54D C54 H54E 109.5 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C53 C54 H54D 109.5 . . ?
C53 C54 H54E 109.5 . . ?
C53 C54 H54F 109.5 . . ?
C5 C53 C56 104.8(16) . . ?
C54 C53 C5 110.0(15) . . ?
C54 C53 C56 110(2) . . ?
C55 C53 C5 113.6(18) . . ?
C55 C53 C54 109.4(19) . . ?
C55 C53 C56 109(2) . . ?
C53 C55 H55D 109.5 . . ?
C53 C55 H55E 109.5 . . ?
C53 C55 H55F 109.5 . . ?
H55D C55 H55E 109.5 . . ?
H55D C55 H55F 109.5 . . ?
H55E C55 H55F 109.5 . . ?
C53 C56 H56D 109.5 . . ?
C53 C56 H56E 109.5 . . ?
C53 C56 H56F 109.5 . . ?
H56D C56 H56E 109.5 . . ?
H56D C56 H56F 109.5 . . ?
H56E C56 H56F 109.5 . . ?
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 . . ?

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
C2 C7 C6 C5 1.6(8) . . . . ?
C14 C27 C22 C21 3.2(6) . . . . ?
C14 C27 C22 C23 -177.5(4) . . . . ?
C14 C27 C26 C25 177.5(5) . . . . ?
C14 C15 C20 C21 3.0(6) . . . . ?
C14 C15 C20 C19 -178.1(4) . . . . ?
C14 C15 C16 C17 179.6(5) . . . . ?
C27 C14 C15 C20 -3.3(6) . . . . ?
C27 C14 C15 C16 174.2(4) . . . . ?
C27 C14 C1 C2 -65.7(6) . . . . ?
C27 C14 C1 C8 117.2(5) . . . . ?
C27 C22 C23 C24 -0.5(7) . . . . ?
C27 C26 C25 C24 0.4(8) . . . . ?
C21 C22 C23 C24 178.9(5) . . . . ?
C21 C20 C19 C18 176.1(5) . . . . ?
C21 C28 C29 C34 177.3(4) . . . . ?
C21 C28 C29 C30 -0.8(7) . . . . ?
C22 C27 C26 C25 -3.1(6) . . . . ?
C22 C21 C20 C15 0.5(6) . . . . ?
C22 C21 C20 C19 -178.4(4) . . . . ?
C22 C21 C28 C41 -92.1(5) . . . . ?
C22 C21 C28 C29 92.9(5) . . . . ?
C22 C23 C24 C25 -2.3(8) . . . . ?
C15 C14 C27 C22 0.3(6) . . . . ?
C15 C14 C27 C26 179.7(4) . . . . ?
C15 C14 C1 C2 115.3(5) . . . . ?
C15 C14 C1 C8 -61.8(5) . . . . ?
C15 C20 C19 C18 -2.8(7) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C1 C2 C7 C6 179.0(4) . . . . ?
C1 C2 C3 C4 -179.4(4) . . . . ?
C1 C14 C27 C22 -178.8(4) . . . . ?
C1 C14 C27 C26 0.7(6) . . . . ?
C1 C14 C15 C20 175.7(4) . . . . ?
C1 C14 C15 C16 -6.7(6) . . . . ?
C1 C8 C13 C12 179.5(4) . . . . ?
C1 C8 C9 C10 -178.4(4) . . . . ?
C41 C36 C35 C34 2.2(7) . . . . ?
C41 C36 C35 C42 -178.4(4) . . . . ?
C41 C36 C37 C38 -0.8(7) . . . . ?
C41 C28 C29 C34 2.5(7) . . . . ?
C41 C28 C29 C30 -175.7(4) . . . . ?
C41 C40 C39 C38 -0.7(8) . . . . ?
C20 C21 C22 C27 -3.5(6) . . . . ?
C20 C21 C22 C23 177.2(4) . . . . ?
C20 C21 C28 C41 88.7(5) . . . . ?
C20 C21 C28 C29 -86.3(5) . . . . ?
C20 C15 C16 C17 -2.8(7) . . . . ?
C20 C19 C18 C17 -0.3(9) . . . . ?
C36 C41 C28 C21 -175.3(4) . . . . ?
C36 C41 C28 C29 -0.4(6) . . . . ?
C36 C41 C40 C39 2.3(7) . . . . ?
C36 C37 C38 C39 2.6(8) . . . . ?
C5 C4 C3 C2 -0.6(7) . . . . ?
C28 C21 C22 C27 177.3(4) . . . . ?
C28 C21 C22 C23 -2.0(6) . . . . ?
C28 C21 C20 C15 179.7(4) . . . . ?
C28 C21 C20 C19 0.8(7) . . . . ?
C28 C41 C36 C35 -1.9(6) . . . . ?
C28 C41 C36 C37 177.9(4) . . . . ?
C28 C41 C40 C39 -177.1(4) . . . . ?
C28 C29 C30 C31 177.1(5) . . . . ?
C26 C27 C22 C21 -176.3(4) . . . . ?
C26 C27 C22 C23 3.1(6) . . . . ?
C26 C25 C24 C23 2.4(8) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C10 C11 C57 C58A 73.2(9) . . . . ?
C10 C11 C57 C60A -50.9(8) . . . . ?
C10 C11 C57 C59A -165.7(8) . . . . ?
C10 C11 C57 C59 -128.5(15) . . . . ?
C10 C11 C57 C58 99.3(12) . . . . ?
C10 C11 C57 C60 -13.2(13) . . . . ?
C7 C2 C1 C14 156.0(4) . . . . ?
C7 C2 C1 C8 -27.0(6) . . . . ?
C7 C2 C3 C4 2.5(7) . . . . ?
C34 C29 C30 C31 -1.1(7) . . . . ?
C34 C33 C32 C31 0.2(8) . . . . ?
C11 C10 C9 C8 0.2(7) . . . . ?
C11 C12 C13 C8 -2.3(7) . . . . ?
C29 C34 C35 C36 -0.2(7) . . . . ?
C29 C34 C35 C42 -179.5(4) . . . . ?
C29 C34 C33 C32 1.5(7) . . . . ?
C29 C30 C31 C32 2.9(8) . . . . ?
C4 C5 C6 C7 0.4(7) . . . . ?
C4 C5 C53A C55A 137.5(9) . . . . ?
C4 C5 C53A C54A 14.3(11) . . . . ?
C4 C5 C53A C56A -103.5(9) . . . . ?
C4 C5 C53 C54 42(3) . . . . ?
C4 C5 C53 C55 165(2) . . . . ?
C4 C5 C53 C56 -76(2) . . . . ?
C12 C11 C57 C58A -104.0(8) . . . . ?
C12 C11 C57 C60A 131.9(7) . . . . ?
C12 C11 C57 C59A 17.0(9) . . . . ?
C12 C11 C57 C59 54.3(15) . . . . ?
C12 C11 C57 C58 -78.0(12) . . . . ?
C12 C11 C57 C60 169.6(12) . . . . ?
C13 C8 C1 C2 151.6(4) . . . . ?
C13 C8 C1 C14 -31.3(6) . . . . ?
C13 C8 C9 C10 -1.6(7) . . . . ?
C16 C15 C20 C21 -174.7(4) . . . . ?
C16 C15 C20 C19 4.2(6) . . . . ?
C16 C17 C18 C19 1.8(9) . . . . ?
C3 C2 C1 C14 -21.9(6) . . . . ?
C3 C2 C1 C8 155.1(4) . . . . ?
C3 C2 C7 C6 -3.0(6) . . . . ?
C6 C5 C4 C3 -0.9(7) . . . . ?
C6 C5 C53A C55A -44.7(11) . . . . ?
C6 C5 C53A C54A -167.9(8) . . . . ?
C6 C5 C53A C56A 74.3(10) . . . . ?
C6 C5 C53 C54 -135(2) . . . . ?
C6 C5 C53 C55 -12(3) . . . . ?
C6 C5 C53 C56 107(2) . . . . ?
C9 C8 C1 C2 -31.8(7) . . . . ?
C9 C8 C1 C14 145.3(4) . . . . ?
C9 C8 C13 C12 2.6(6) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C9 C10 C11 C57 -177.0(4) . . . . ?
C35 C36 C37 C38 179.0(5) . . . . ?
C35 C34 C29 C28 -2.2(6) . . . . ?
C35 C34 C29 C30 176.1(4) . . . . ?
C35 C34 C33 C32 -175.6(5) . . . . ?
C37 C36 C35 C34 -177.6(4) . . . . ?
C37 C36 C35 C42 1.7(7) . . . . ?
C37 C38 C39 C40 -1.8(8) . . . . ?
C40 C41 C36 C35 178.6(4) . . . . ?
C40 C41 C36 C37 -1.6(6) . . . . ?
C40 C41 C28 C21 4.1(7) . . . . ?
C40 C41 C28 C29 179.0(4) . . . . ?
C53A C5 C4 C3 177.0(5) . . . . ?
C53A C5 C6 C7 -177.5(5) . . . . ?
C33 C34 C29 C28 -179.3(4) . . . . ?
C33 C34 C29 C30 -1.1(6) . . . . ?
C33 C34 C35 C36 176.9(4) . . . . ?
C33 C34 C35 C42 -2.4(7) . . . . ?
C33 C32 C31 C30 -2.4(8) . . . . ?
C57 C11 C12 C13 178.1(4) . . . . ?
C43 Si1 C50 C52 62.3(6) . . . . ?
C43 Si1 C50 C51 -60.1(5) . . . . ?
C43 Si1 C47 C49 58.0(7) . . . . ?
C43 Si1 C47 C48 -171.8(9) . . . . ?
C43 Si1 C44 C46 -40.7(10) . . . . ?
C43 Si1 C44 C45 127.8(10) . . . . ?
C50 Si1 C47 C49 175.0(6) . . . . ?
C50 Si1 C47 C48 -54.8(10) . . . . ?
C50 Si1 C44 C46 -157.4(8) . . . . ?
C50 Si1 C44 C45 11.1(12) . . . . ?
C47 Si1 C50 C52 -53.9(6) . . . . ?
C47 Si1 C50 C51 -176.3(5) . . . . ?
C47 Si1 C44 C46 72.5(9) . . . . ?
C47 Si1 C44 C45 -119.0(11) . . . . ?
C44 Si1 C50 C52 177.6(6) . . . . ?
C44 Si1 C50 C51 55.2(6) . . . . ?
C44 Si1 C47 C49 -54.8(7) . . . . ?
C44 Si1 C47 C48 75.4(10) . . . . ?
C53 C5 C4 C3 -178.6(13) . . . . ?
C53 C5 C6 C7 178.2(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
;
_twin_special_details            
;
Component 2 rotated by 179.6235° 
around [1.00 0.01 0.01] (reciprocal) or [0.88 0.01 0.47] (direct)
;


# start Validation Reply Form
_vrf_PLAT029_exp_824_11          
;
PROBLEM: diffrn_measured_fraction_theta_full value Low. 
RESPONSE: The alert indicates an incomplete dataset. One of the
reasons is that the crystal quality is poor and the crystals did not diffract 
very well even though the data was collected out to 0.81 \~A? resolution. 
Another reason is that overlapped reflections and bad-profile reflections 
have been excluded during the data reduction for obtaining a better 
structure model. Multiple attempts have been made to obtain a better 
dataset. However, this data set is currently thebest one, and we 
can only rely on the current data set.
;
_vrf_PLAT911_exp_824_11          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595       1403 Report
RESPONSE: The alert indicates an incomplete dataset. One of the
reasons is that the crystal quality is poor and the crystals did not diffract 
very well even though the data was collected out to 0.81 \~A? resolution. 
Another reason is that overlapped reflections and bad-profile reflections 
have been excluded during the data reduction for obtaining a better 
structure model. Multiple attempts have been made to obtain a better 
dataset. However, this data set is currently thebest one, and we 
can only rely on the current data set.
;
####################################################################### 
# 
# 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_exp_559
_audit_block_doi                 10.5517/ccdc.csd.cc2d9q5m
_database_code_depnum_ccdc_archive 'CCDC 2213870'
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H55 Si'
_chemical_formula_sum            'C46 H55 Si'
_chemical_formula_weight         635.99
_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 0.0181 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'
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                   27.4174(10)
_cell_length_b                   12.3393(4)
_cell_length_c                   24.1653(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.966(4)
_cell_angle_gamma                90
_cell_volume                     7731.6(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6823
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      73.6870
_cell_measurement_theta_min      3.3900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23566
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.901
_diffrn_reflns_theta_min         3.409
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -15.00   0.50    1.00    --  -45.62  27.00 -45.00   50
  2  ω    -53.00 -27.00   0.50    6.00    -- -100.00  61.00 -30.00   52
  3  ω    -67.00 -28.00   0.50    6.00    -- -100.00 125.00 -60.00   78
  4  ω   -108.00 -66.00   0.50    6.00    -- -100.00  27.00 -45.00   84
  5  ω   -117.00 -58.00   0.50    6.00    -- -100.00  61.00 -30.00  118
  6  ω   -104.00 -73.00   0.50    6.00    -- -100.00 125.00 -60.00   62
  7  ω   -119.00 -32.00   0.50    1.00    --  -45.62 -27.00 152.00  174
  8  ω    -14.00  50.00   0.50    1.00    --   45.62 -27.00 152.00  128
  9  ω     75.00 111.00   0.50    6.00    --  101.75 -27.00 152.00   72
 10  ω     29.00 109.00   0.50    6.00    --  101.75-125.00  60.00  160
 11  ω     41.00  67.00   0.50    6.00    --  101.75 -94.00 -30.00   52
 12  ω     21.00  93.00   0.50    1.00    --   45.62-125.00  60.00  144
 13  ω     51.00 117.00   0.50    6.00    --  101.75 -30.00 -30.00  132
 14  ω     92.00 154.00   0.50    6.00    --  101.75  27.00 -45.00  124
 15  ω     45.00 108.00   0.50    6.00    --  101.75 -94.00-120.00  126
 16  ω     32.00  89.00   0.50    1.00    --   45.62  27.00 -45.00  114
 17  ω     56.00 109.00   0.50    6.00    --  101.75 -94.00 120.00  106
 18  ω   -132.00 -88.00   0.50    6.00    -- -100.00 -27.00 152.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6248
_reflns_number_total             7457
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0578
_refine_ls_restrained_S_all      1.062
_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)+(0.0697P)²+6.8618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1505
_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 Ternary CH refined with riding coordinates:
 C33(H33), C36(H36), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C4(H4), C7(H7), C6(H6), C16(H16), C10(H10), C9(H9),
 C26(H26), C23(H23), C12(H12), C19(H19), C17(H17), C18(H18), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C38(H38A,H38B,
 H38C), C45(H45A,H45B,H45C), C41(H41A,H41B,H41C), C31(H31A,H31B,H31C), C37(H37A,
 H37B,H37C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C42(H42A,H42B,H42C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.40979(2) 0.56494(4) 0.56697(2) 0.02694(15) Uani 1 1 d . . . . .
C2 C 0.29918(8) 0.19175(15) 0.19431(8) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.35268(8) 0.17746(15) 0.20788(8) 0.0270(4) Uani 1 1 d . . . . .
H3 H 0.375141 0.227438 0.231946 0.032 Uiso 1 1 calc R U . . .
C8 C 0.22758(8) 0.32715(15) 0.18815(8) 0.0255(4) Uani 1 1 d . . . . .
C15 C 0.33177(7) 0.43190(15) 0.27904(8) 0.0255(4) Uani 1 1 d . . . . .
C21 C 0.35296(7) 0.42967(16) 0.38583(8) 0.0260(4) Uani 1 1 d . . . . .
C13 C 0.20206(8) 0.38816(16) 0.21999(8) 0.0286(4) Uani 1 1 d . . . . .
H13 H 0.218898 0.401925 0.259446 0.034 Uiso 1 1 calc R U . . .
C20 C 0.35493(7) 0.48274(15) 0.33487(8) 0.0258(4) Uani 1 1 d . . . . .
C14 C 0.30809(7) 0.33005(15) 0.27526(8) 0.0252(4) Uani 1 1 d . . . . .
C5 C 0.34051(8) 0.01130(15) 0.15067(8) 0.0280(4) Uani 1 1 d . . . . .
C22 C 0.33001(8) 0.32670(16) 0.38261(8) 0.0269(4) Uani 1 1 d . . . . .
C1 C 0.27829(8) 0.28332(15) 0.21685(8) 0.0268(4) Uani 1 1 d . . . . .
C11 C 0.12556(8) 0.40954(16) 0.13519(9) 0.0293(4) Uani 1 1 d . . . . .
C4 C 0.37250(8) 0.09039(16) 0.18607(8) 0.0287(4) Uani 1 1 d . . . . .
H4 H 0.408050 0.084138 0.195150 0.034 Uiso 1 1 calc R U . . .
C7 C 0.26723(8) 0.11126(16) 0.15935(8) 0.0284(4) Uani 1 1 d . . . . .
H7 H 0.231650 0.116882 0.150099 0.034 Uiso 1 1 calc R U . . .
C6 C 0.28789(8) 0.02370(16) 0.13844(8) 0.0302(4) Uani 1 1 d . . . . .
H6 H 0.265715 -0.028085 0.115570 0.036 Uiso 1 1 calc R U . . .
C27 C 0.30759(7) 0.27598(15) 0.32640(8) 0.0262(4) Uani 1 1 d . . . . .
C28 C 0.37345(8) 0.48172(16) 0.44182(8) 0.0290(4) Uani 1 1 d . . . . .
C16 C 0.33348(8) 0.48882(17) 0.22820(8) 0.0313(4) Uani 1 1 d . . . . .
H16 H 0.319081 0.456993 0.191610 0.038 Uiso 1 1 calc R U . . .
C10 C 0.15160(8) 0.35394(17) 0.10270(8) 0.0319(4) Uani 1 1 d . . . . .
H10 H 0.135056 0.343252 0.062888 0.038 Uiso 1 1 calc R U . . .
C9 C 0.20074(8) 0.31467(16) 0.12767(8) 0.0293(4) Uani 1 1 d . . . . .
H9 H 0.216734 0.279078 0.104303 0.035 Uiso 1 1 calc R U . . .
C26 C 0.28316(8) 0.17335(16) 0.32433(9) 0.0312(4) Uani 1 1 d . . . . .
H26 H 0.268004 0.139958 0.288313 0.037 Uiso 1 1 calc R U . . .
C23 C 0.32673(9) 0.27179(18) 0.43323(9) 0.0339(5) Uani 1 1 d . . . . .
H23 H 0.340830 0.303752 0.469827 0.041 Uiso 1 1 calc R U . . .
C12 C 0.15320(8) 0.42755(16) 0.19428(8) 0.0299(4) Uani 1 1 d . . . . .
H12 H 0.137888 0.467549 0.216816 0.036 Uiso 1 1 calc R U . . .
C33 C 0.43238(9) 0.43735(18) 0.61118(9) 0.0351(5) Uani 1 1 d . . . . .
H33 H 0.401086 0.397360 0.609636 0.042 Uiso 1 1 calc R U . . .
C36 C 0.46053(9) 0.67365(17) 0.57872(9) 0.0365(5) Uani 1 1 d . . . . .
H36 H 0.446027 0.728755 0.548658 0.044 Uiso 1 1 calc R U . . .
C19 C 0.37798(8) 0.58676(17) 0.33706(9) 0.0326(4) Uani 1 1 d . . . . .
H19 H 0.393060 0.620271 0.373055 0.039 Uiso 1 1 calc R U . . .
C39 C 0.07070(8) 0.45359(18) 0.10769(9) 0.0348(5) Uani 1 1 d . . . . .
C43 C 0.36388(9) -0.08357(16) 0.12668(9) 0.0339(5) Uani 1 1 d . . . . .
C17 C 0.35555(9) 0.58801(18) 0.23197(9) 0.0377(5) Uani 1 1 d . . . . .
H17 H 0.355792 0.623563 0.198122 0.045 Uiso 1 1 calc R U . . .
C29 C 0.38961(8) 0.52211(17) 0.49006(8) 0.0324(4) Uani 1 1 d . . . . .
C18 C 0.37828(9) 0.63786(18) 0.28727(10) 0.0382(5) Uani 1 1 d . . . . .
H18 H 0.393467 0.705820 0.289526 0.046 Uiso 1 1 calc R U . . .
C30 C 0.34984(9) 0.62014(18) 0.57921(9) 0.0344(5) Uani 1 1 d . . . . .
H30 H 0.358361 0.634319 0.621188 0.041 Uiso 1 1 calc R U . . .
C24 C 0.30346(9) 0.17407(19) 0.42890(9) 0.0388(5) Uani 1 1 d . . . . .
H24 H 0.301796 0.139722 0.462498 0.047 Uiso 1 1 calc R U . . .
C25 C 0.28153(9) 0.12334(18) 0.37360(10) 0.0375(5) Uani 1 1 d . . . . .
H25 H 0.266026 0.055693 0.371207 0.045 Uiso 1 1 calc R U . . .
C46 C 0.38517(10) -0.03970(19) 0.07967(10) 0.0407(5) Uani 1 1 d . . . . .
H46A H 0.357893 -0.005379 0.049248 0.061 Uiso 1 1 calc R U . . .
H46B H 0.399039 -0.098447 0.063403 0.061 Uiso 1 1 calc R U . . .
H46C H 0.411890 0.012149 0.096937 0.061 Uiso 1 1 calc R U . . .
C35 C 0.46393(11) 0.3611(2) 0.58608(12) 0.0476(6) Uani 1 1 d . . . . .
H35A H 0.444605 0.344102 0.546198 0.071 Uiso 1 1 calc R U . . .
H35B H 0.471280 0.295539 0.608707 0.071 Uiso 1 1 calc R U . . .
H35C H 0.495692 0.395709 0.587605 0.071 Uiso 1 1 calc R U . . .
C44 C 0.32367(11) -0.17085(19) 0.09913(12) 0.0466(6) Uani 1 1 d . . . . .
H44A H 0.309251 -0.197376 0.127806 0.070 Uiso 1 1 calc R U . . .
H44B H 0.339770 -0.229521 0.085517 0.070 Uiso 1 1 calc R U . . .
H44C H 0.296756 -0.140417 0.066782 0.070 Uiso 1 1 calc R U . . .
C38 C 0.50953(11) 0.6328(2) 0.56890(13) 0.0524(7) Uani 1 1 d . . . . .
H38A H 0.526897 0.583040 0.599491 0.079 Uiso 1 1 calc R U . . .
H38B H 0.531806 0.693004 0.569239 0.079 Uiso 1 1 calc R U . . .
H38C H 0.500750 0.596638 0.531770 0.079 Uiso 1 1 calc R U . . .
C45 C 0.40784(11) -0.1358(2) 0.17633(11) 0.0468(6) Uani 1 1 d . . . . .
H45A H 0.434372 -0.083091 0.192663 0.070 Uiso 1 1 calc R U . . .
H45B H 0.421918 -0.195614 0.161076 0.070 Uiso 1 1 calc R U . . .
H45C H 0.394666 -0.161366 0.206233 0.070 Uiso 1 1 calc R U . . .
C41 C 0.07398(11) 0.5719(2) 0.09128(14) 0.0548(7) Uani 1 1 d . . . . .
H41A H 0.092569 0.577127 0.063879 0.082 Uiso 1 1 calc R U . . .
H41B H 0.091621 0.612798 0.125785 0.082 Uiso 1 1 calc R U . . .
H41C H 0.039823 0.600375 0.073832 0.082 Uiso 1 1 calc R U . . .
C31 C 0.30547(10) 0.5393(2) 0.56204(11) 0.0453(6) Uani 1 1 d . . . . .
H31A H 0.296670 0.522431 0.521180 0.068 Uiso 1 1 calc R U . . .
H31B H 0.276084 0.570168 0.569504 0.068 Uiso 1 1 calc R U . . .
H31C H 0.315699 0.474197 0.584633 0.068 Uiso 1 1 calc R U . . .
C37 C 0.47284(12) 0.7317(2) 0.63790(12) 0.0529(7) Uani 1 1 d . . . . .
H37A H 0.441344 0.755589 0.643237 0.079 Uiso 1 1 calc R U . . .
H37B H 0.494520 0.793153 0.638655 0.079 Uiso 1 1 calc R U . . .
H37C H 0.490349 0.682642 0.668807 0.079 Uiso 1 1 calc R U . . .
C34 C 0.46098(11) 0.4588(2) 0.67622(10) 0.0509(6) Uani 1 1 d . . . . .
H34A H 0.494267 0.489289 0.680682 0.076 Uiso 1 1 calc R U . . .
H34B H 0.465149 0.391949 0.697547 0.076 Uiso 1 1 calc R U . . .
H34C H 0.441429 0.508721 0.691128 0.076 Uiso 1 1 calc R U . . .
C32 C 0.33247(11) 0.7277(2) 0.54711(11) 0.0480(6) Uani 1 1 d . . . . .
H32A H 0.359796 0.779888 0.560166 0.072 Uiso 1 1 calc R U . . .
H32B H 0.302576 0.753977 0.555311 0.072 Uiso 1 1 calc R U . . .
H32C H 0.324158 0.716669 0.505743 0.072 Uiso 1 1 calc R U . . .
C42 C 0.04068(10) 0.3894(2) 0.05307(12) 0.0534(7) Uani 1 1 d . . . . .
H42A H 0.005095 0.410800 0.040721 0.080 Uiso 1 1 calc R U . . .
H42B H 0.043316 0.313351 0.061933 0.080 Uiso 1 1 calc R U . . .
H42C H 0.054804 0.403776 0.022299 0.080 Uiso 1 1 calc R U . . .
C40 C 0.04057(10) 0.4458(3) 0.15094(13) 0.0620(8) Uani 1 1 d . . . . .
H40A H 0.055622 0.493666 0.183321 0.093 Uiso 1 1 calc R U . . .
H40B H 0.041872 0.372717 0.164959 0.093 Uiso 1 1 calc R U . . .
H40C H 0.005318 0.466156 0.131638 0.093 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 C33 1.890(2) . ?
Si1 C36 1.887(2) . ?
Si1 C29 1.836(2) . ?
Si1 C30 1.889(2) . ?
C2 C3 1.406(3) . ?
C2 C1 1.451(3) . ?
C2 C7 1.409(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C8 C13 1.414(3) . ?
C8 C1 1.442(3) . ?
C8 C9 1.415(3) . ?
C15 C20 1.435(3) . ?
C15 C14 1.404(3) . ?
C15 C16 1.429(3) . ?
C21 C20 1.411(3) . ?
C21 C22 1.409(3) . ?
C21 C28 1.437(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(3) . ?
C20 C19 1.424(3) . ?
C14 C1 1.498(3) . ?
C14 C27 1.408(3) . ?
C5 C4 1.402(3) . ?
C5 C6 1.384(3) . ?
C5 C43 1.536(3) . ?
C22 C27 1.439(3) . ?
C22 C23 1.427(3) . ?
C11 C10 1.401(3) . ?
C11 C12 1.400(3) . ?
C11 C39 1.533(3) . ?
C4 H4 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.389(3) . ?
C6 H6 0.9300 . ?
C27 C26 1.426(3) . ?
C28 C29 1.212(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.355(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.373(3) . ?
C9 H9 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.355(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.352(3) . ?
C12 H12 0.9300 . ?
C33 H33 0.9800 . ?
C33 C35 1.531(3) . ?
C33 C34 1.534(3) . ?
C36 H36 0.9800 . ?
C36 C38 1.524(4) . ?
C36 C37 1.536(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.361(3) . ?
C39 C41 1.523(3) . ?
C39 C42 1.530(3) . ?
C39 C40 1.531(3) . ?
C43 C46 1.535(3) . ?
C43 C44 1.530(3) . ?
C43 C45 1.539(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.418(3) . ?
C18 H18 0.9300 . ?
C30 H30 0.9800 . ?
C30 C31 1.523(3) . ?
C30 C32 1.533(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.420(3) . ?
C25 H25 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
C36 Si1 C33 114.64(10) . . ?
C36 Si1 C30 110.90(10) . . ?
C29 Si1 C33 105.54(9) . . ?
C29 Si1 C36 108.77(10) . . ?
C29 Si1 C30 105.72(10) . . ?
C30 Si1 C33 110.72(10) . . ?
C3 C2 C1 121.29(17) . . ?
C3 C2 C7 116.70(17) . . ?
C7 C2 C1 121.98(18) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.18(18) . . ?
C4 C3 H3 119.4 . . ?
C13 C8 C1 120.55(17) . . ?
C13 C8 C9 115.91(18) . . ?
C9 C8 C1 123.53(17) . . ?
C14 C15 C20 120.43(17) . . ?
C14 C15 C16 121.85(17) . . ?
C16 C15 C20 117.72(18) . . ?
C20 C21 C28 120.01(18) . . ?
C22 C21 C20 120.90(17) . . ?
C22 C21 C28 119.08(17) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.75(18) . . ?
C12 C13 H13 119.1 . . ?
C21 C20 C15 119.11(18) . . ?
C21 C20 C19 121.89(17) . . ?
C19 C20 C15 118.97(17) . . ?
C15 C14 C1 120.34(17) . . ?
C15 C14 C27 120.21(17) . . ?
C27 C14 C1 119.13(17) . . ?
C4 C5 C43 120.39(19) . . ?
C6 C5 C4 117.09(17) . . ?
C6 C5 C43 122.52(18) . . ?
C21 C22 C27 119.37(17) . . ?
C21 C22 C23 122.18(17) . . ?
C23 C22 C27 118.43(18) . . ?
C2 C1 C14 119.52(17) . . ?
C8 C1 C2 123.24(17) . . ?
C8 C1 C14 117.02(16) . . ?
C10 C11 C39 122.53(18) . . ?
C12 C11 C10 116.37(18) . . ?
C12 C11 C39 121.04(18) . . ?
C3 C4 C5 121.85(19) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.25(19) . . ?
C6 C7 H7 119.4 . . ?
C5 C6 C7 121.89(19) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C14 C27 C22 119.94(18) . . ?
C14 C27 C26 121.89(17) . . ?
C26 C27 C22 118.10(17) . . ?
C29 C28 C21 177.0(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.65(18) . . ?
C17 C16 H16 119.2 . . ?
C11 C10 H10 118.9 . . ?
C9 C10 C11 122.18(18) . . ?
C9 C10 H10 118.9 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.47(18) . . ?
C10 C9 H9 119.3 . . ?
C27 C26 H26 119.2 . . ?
C25 C26 C27 121.53(19) . . ?
C25 C26 H26 119.2 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.12(19) . . ?
C24 C23 H23 119.4 . . ?
C13 C12 C11 122.13(18) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
Si1 C33 H33 106.0 . . ?
C35 C33 Si1 114.32(15) . . ?
C35 C33 H33 106.0 . . ?
C35 C33 C34 110.2(2) . . ?
C34 C33 Si1 113.55(16) . . ?
C34 C33 H33 106.0 . . ?
Si1 C36 H36 106.3 . . ?
C38 C36 Si1 112.69(16) . . ?
C38 C36 H36 106.3 . . ?
C38 C36 C37 111.2(2) . . ?
C37 C36 Si1 113.57(16) . . ?
C37 C36 H36 106.3 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 121.00(19) . . ?
C18 C19 H19 119.5 . . ?
C41 C39 C11 108.67(19) . . ?
C41 C39 C42 109.4(2) . . ?
C41 C39 C40 109.2(2) . . ?
C42 C39 C11 111.56(18) . . ?
C42 C39 C40 107.3(2) . . ?
C40 C39 C11 110.66(18) . . ?
C5 C43 C45 110.01(17) . . ?
C46 C43 C5 108.44(16) . . ?
C46 C43 C45 109.6(2) . . ?
C44 C43 C5 111.76(18) . . ?
C44 C43 C46 108.65(18) . . ?
C44 C43 C45 108.38(19) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.32(19) . . ?
C18 C17 H17 119.8 . . ?
C28 C29 Si1 171.11(19) . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
Si1 C30 H30 107.4 . . ?
C31 C30 Si1 112.31(15) . . ?
C31 C30 H30 107.4 . . ?
C31 C30 C32 109.9(2) . . ?
C32 C30 Si1 112.08(15) . . ?
C32 C30 H30 107.4 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.70(19) . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C2 C3 C4 C5 -1.4(3) . . . . ?
C2 C7 C6 C5 -0.2(3) . . . . ?
C3 C2 C1 C8 154.29(18) . . . . ?
C3 C2 C1 C14 -31.3(3) . . . . ?
C3 C2 C7 C6 -1.4(3) . . . . ?
C8 C13 C12 C11 0.2(3) . . . . ?
C15 C20 C19 C18 0.0(3) . . . . ?
C15 C14 C1 C2 108.8(2) . . . . ?
C15 C14 C1 C8 -76.4(2) . . . . ?
C15 C14 C27 C22 1.9(3) . . . . ?
C15 C14 C27 C26 178.89(18) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C21 C20 C19 C18 -178.2(2) . . . . ?
C21 C22 C27 C14 -0.9(3) . . . . ?
C21 C22 C27 C26 -178.00(18) . . . . ?
C21 C22 C23 C24 178.5(2) . . . . ?
C13 C8 C1 C2 157.67(19) . . . . ?
C13 C8 C1 C14 -16.9(3) . . . . ?
C13 C8 C9 C10 -4.0(3) . . . . ?
C20 C15 C14 C1 172.38(17) . . . . ?
C20 C15 C14 C27 -1.0(3) . . . . ?
C20 C15 C16 C17 -0.8(3) . . . . ?
C20 C21 C22 C27 -1.0(3) . . . . ?
C20 C21 C22 C23 -179.01(19) . . . . ?
C20 C19 C18 C17 -0.1(3) . . . . ?
C14 C15 C20 C21 -0.9(3) . . . . ?
C14 C15 C20 C19 -179.12(18) . . . . ?
C14 C15 C16 C17 178.8(2) . . . . ?
C14 C27 C26 C25 -178.0(2) . . . . ?
C22 C21 C20 C15 1.9(3) . . . . ?
C22 C21 C20 C19 -179.92(19) . . . . ?
C22 C27 C26 C25 -1.0(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C1 C2 C3 C4 -179.64(17) . . . . ?
C1 C2 C7 C6 -179.56(18) . . . . ?
C1 C8 C13 C12 -177.72(18) . . . . ?
C1 C8 C9 C10 177.22(19) . . . . ?
C1 C14 C27 C22 -171.57(17) . . . . ?
C1 C14 C27 C26 5.4(3) . . . . ?
C11 C10 C9 C8 0.9(3) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C4 C5 C43 C46 -71.0(2) . . . . ?
C4 C5 C43 C44 169.30(19) . . . . ?
C4 C5 C43 C45 48.8(3) . . . . ?
C7 C2 C3 C4 2.2(3) . . . . ?
C7 C2 C1 C8 -27.6(3) . . . . ?
C7 C2 C1 C14 146.81(18) . . . . ?
C6 C5 C4 C3 -0.2(3) . . . . ?
C6 C5 C43 C46 108.5(2) . . . . ?
C6 C5 C43 C44 -11.2(3) . . . . ?
C6 C5 C43 C45 -131.7(2) . . . . ?
C27 C14 C1 C2 -77.7(2) . . . . ?
C27 C14 C1 C8 97.1(2) . . . . ?
C27 C22 C23 C24 0.4(3) . . . . ?
C27 C26 C25 C24 1.4(3) . . . . ?
C28 C21 C20 C15 -176.66(17) . . . . ?
C28 C21 C20 C19 1.5(3) . . . . ?
C28 C21 C22 C27 177.55(17) . . . . ?
C28 C21 C22 C23 -0.4(3) . . . . ?
C16 C15 C20 C21 178.70(18) . . . . ?
C16 C15 C20 C19 0.5(3) . . . . ?
C16 C15 C14 C1 -7.2(3) . . . . ?
C16 C15 C14 C27 179.42(18) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C10 C11 C12 C13 -3.4(3) . . . . ?
C10 C11 C39 C41 -94.8(2) . . . . ?
C10 C11 C39 C42 25.9(3) . . . . ?
C10 C11 C39 C40 145.3(2) . . . . ?
C9 C8 C13 C12 3.4(3) . . . . ?
C9 C8 C1 C2 -23.6(3) . . . . ?
C9 C8 C1 C14 161.88(18) . . . . ?
C23 C22 C27 C14 177.16(18) . . . . ?
C23 C22 C27 C26 0.1(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C12 C11 C10 C9 2.8(3) . . . . ?
C12 C11 C39 C41 82.2(3) . . . . ?
C12 C11 C39 C42 -157.1(2) . . . . ?
C12 C11 C39 C40 -37.6(3) . . . . ?
C33 Si1 C36 C38 54.1(2) . . . . ?
C33 Si1 C36 C37 -73.5(2) . . . . ?
C33 Si1 C30 C31 -59.43(18) . . . . ?
C33 Si1 C30 C32 176.27(16) . . . . ?
C36 Si1 C33 C35 -78.94(19) . . . . ?
C36 Si1 C33 C34 48.7(2) . . . . ?
C36 Si1 C30 C31 172.14(15) . . . . ?
C36 Si1 C30 C32 47.84(19) . . . . ?
C39 C11 C10 C9 -179.97(19) . . . . ?
C39 C11 C12 C13 179.37(19) . . . . ?
C43 C5 C4 C3 179.31(17) . . . . ?
C43 C5 C6 C7 -178.50(18) . . . . ?
C29 Si1 C33 C35 40.7(2) . . . . ?
C29 Si1 C33 C34 168.37(18) . . . . ?
C29 Si1 C36 C38 -63.8(2) . . . . ?
C29 Si1 C36 C37 168.67(18) . . . . ?
C29 Si1 C30 C31 54.41(18) . . . . ?
C29 Si1 C30 C32 -69.89(18) . . . . ?
C30 Si1 C33 C35 154.68(17) . . . . ?
C30 Si1 C33 C34 -77.7(2) . . . . ?
C30 Si1 C36 C38 -179.62(17) . . . . ?
C30 Si1 C36 C37 52.8(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
;
####################################################################### 
# 
# 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_exp_1320_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2d9q6n
_database_code_depnum_ccdc_archive 'CCDC 2213871'
_audit_update_record             
;
2023-01-19 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2023-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H64 O Si'
_chemical_formula_sum            'C60 H64 O Si'
_chemical_formula_weight         829.20
_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 0.0181 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      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                   22.2041(5)
_cell_length_b                   17.5850(4)
_cell_length_c                   12.6494(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.508(2)
_cell_angle_gamma                90
_cell_volume                     4759.26(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15503
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.8180
_cell_measurement_theta_min      3.2320
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            70931
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.309
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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    -17.00  24.00   1.00    7.50    --  -47.87  66.00 -68.00   41
  2  ω    -59.00 -34.00   1.00    7.50    --  -47.87  66.00 -68.00   25
  3  ω     51.00  76.00   1.00    7.50    --   47.87  66.00 -68.00   25
  4  ω    -22.00  61.00   1.00    7.50    --   47.87 -66.00 157.00   83
  5  ω   -113.00 -87.00   1.00   32.00    --  -99.00 -66.00 157.00   26
  6  ω   -167.00-128.00   1.00   32.00    --  -99.00 -66.00 157.00   39
  7  ω    -76.00 -51.00   1.00   32.00    --  -99.00  66.00 -68.00   25
  8  ω     52.00  78.00   1.00   32.00    --  105.19 -66.00 157.00   26
  9  ω   -119.00 -80.00   1.00    7.50    --  -47.87-125.00 120.00   39
 10  ω    -24.00   2.00   1.00    7.50    --  -47.87  19.00 -60.00   26
 11  ω   -112.00 -66.00   1.00    7.50    --  -47.87 -66.00 157.00   46
 12  ω    -23.00  27.00   1.00    7.50    --  -47.87  19.00  60.00   50
 13  ω   -119.00 -39.00   1.00    7.50    --  -47.87 -38.00  30.00   80
 14  ω   -111.00 -85.00   1.00    7.50    --  -47.87-125.00 -60.00   26
 15  ω    -24.00  45.00   1.00    7.50    --   47.87 -38.00 -90.00   69
 16  ω     61.00  91.00   1.00    7.50    --   47.87-125.00-150.00   30
 17  ω     26.00  51.00   1.00    7.50    --   47.87-125.00-150.00   25
 18  ω    -58.00 -27.00   1.00   32.00    --  -99.00  61.00 150.00   31
 19  ω    -67.00 -32.00   1.00   32.00    --  -99.00  61.00-150.00   35
 20  ω   -118.00 -88.00   1.00   32.00    --  -99.00 -45.00  30.00   30
 21  ω   -170.00 -98.00   1.00   32.00    --  -99.00-125.00 120.00   72
 22  ω   -141.00 -86.00   1.00   32.00    --  -99.00 -61.00  30.00   55
 23  ω    -64.00 -28.00   1.00   32.00    --  -99.00  61.00 120.00   36
 24  ω    -54.00 -27.00   1.00   32.00    --  -99.00 125.00-180.00   27
 25  ω   -168.00-142.00   1.00   32.00    --  -99.00-125.00   0.00   26
 26  ω   -167.00 -89.00   1.00   32.00    --  -99.00 -45.00   0.00   78
 27  ω   -126.00 -88.00   1.00   32.00    --  -99.00 -45.00  60.00   38
 28  ω    -81.00 -37.00   1.00   32.00    --  -99.00  77.00 -30.00   44
 29  ω   -171.00-144.00   1.00   32.00    --  -99.00 -45.00  60.00   27
 30  ω   -130.00 -75.00   1.00   32.00    --  -99.00-125.00   0.00   55
 31  ω   -103.00 -61.00   1.00   32.00    --  -99.00  77.00  30.00   42
 32  ω    -52.00 -27.00   1.00   32.00    --  -99.00  77.00  30.00   25
 33  ω   -160.00 -88.00   1.00   32.00    --  -99.00 -15.00  60.00   72
 34  ω    -66.00 -27.00   1.00   32.00    --  -99.00  61.00  60.00   39
 35  ω   -107.00 -82.00   1.00   32.00    --  -99.00 125.00-180.00   25
 36  ω     95.00 173.00   1.00   32.00    --  105.19  45.00-180.00   78
 37  ω     82.00 177.00   1.00   32.00    --  105.19 125.00  30.00   95
 38  ω     34.00  71.00   1.00   32.00    --  105.19 -61.00 -30.00   37
 39  ω     34.00  68.00   1.00   32.00    --  105.19 -61.00-180.00   34
 40  ω     97.00 177.00   1.00   32.00    --  105.19  45.00-150.00   80
 41  ω     73.00  99.00   1.00   32.00    --  105.19 -95.00-180.00   26
 42  ω     59.00  90.00   1.00   32.00    --  105.19 -95.00 150.00   31
 43  ω     98.00 127.00   1.00   32.00    --  105.19  30.00  60.00   29
 44  ω    135.00 177.00   1.00   32.00    --  105.19  45.00 -30.00   42
 45  ω     80.00 115.00   1.00   32.00    --  105.19 125.00-180.00   35
 46  ω     34.00  95.00   1.00   32.00    --  105.19 -95.00 -90.00   61
 47  ω     98.00 176.00   1.00   32.00    --  105.19  77.00 -60.00   78
 48  ω     35.00  60.00   1.00   32.00    --  105.19 -61.00 -90.00   25
 49  ω     52.00  93.00   1.00   32.00    --  105.19 -95.00  60.00   41
 50  ω     92.00 117.00   1.00   32.00    --  105.19  61.00  30.00   25
 51  ω    108.00 133.00   1.00   32.00    --  105.19  66.00 -68.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6303
_reflns_number_total             9826
_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 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_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 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0014(3)
_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   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         9826
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.105
_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)+(0.1666P)²+2.2246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2553
_refine_ls_wR_factor_ref         0.2949
_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. Uiso/Uaniso restraints and constraints
Uanis(C49) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C45) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C51) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C59) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C50(H50), C47(H47), C44(H44)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39),
 C40(H40), C19(H19), C18(H18), C17(H17), C16(H16), C23(H23), C24(H24), C25(H25),
  C26(H26), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13)
3.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C52(H52A,H52B,
 H52C), C60(H60A,H60B,H60C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C54(H54A,H54B,H54C), C45(H45A,H45B,H45C),
 C49(H49A,H49B,H49C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.85773(5) 0.06516(7) 0.90020(9) 0.0718(3) Uani 1 1 d . . . . .
O1 O 0.27749(10) 0.20858(13) 0.29293(18) 0.0572(6) Uani 1 1 d . . . . .
H1 H 0.312266 0.210305 0.278512 0.086 Uiso 1 1 calc R U . . .
C43 C 0.77378(18) 0.0905(2) 0.8592(3) 0.0743(10) Uani 1 1 d . . . . .
C28 C 0.52971(15) 0.16646(18) 0.6725(3) 0.0584(8) Uani 1 1 d . . . . .
C29 C 0.57692(15) 0.18403(17) 0.6214(3) 0.0580(8) Uani 1 1 d . . . . .
C30 C 0.56333(17) 0.21719(18) 0.5154(3) 0.0625(9) Uani 1 1 d . . . . .
H30 H 0.521206 0.228723 0.478108 0.075 Uiso 1 1 calc R U . . .
C31 C 0.60886(17) 0.2327(2) 0.4665(4) 0.0683(10) Uani 1 1 d . . . . .
H31 H 0.598335 0.252886 0.394286 0.082 Uiso 1 1 calc R U . . .
C32 C 0.67254(17) 0.21897(19) 0.5221(4) 0.0674(9) Uani 1 1 d . . . . .
H32 H 0.704479 0.232778 0.488624 0.081 Uiso 1 1 calc R U . . .
C33 C 0.68775(16) 0.18646(19) 0.6223(3) 0.0631(9) Uani 1 1 d . . . . .
H33 H 0.730432 0.176874 0.658106 0.076 Uiso 1 1 calc R U . . .
C34 C 0.64093(15) 0.16621(18) 0.6753(3) 0.0579(8) Uani 1 1 d . . . . .
C35 C 0.65531(16) 0.12761(19) 0.7766(3) 0.0601(9) Uani 1 1 d . . . . .
C36 C 0.60873(16) 0.10936(19) 0.8278(3) 0.0604(9) Uani 1 1 d . . . . .
C37 C 0.62172(18) 0.0720(2) 0.9311(3) 0.0698(10) Uani 1 1 d . . . . .
H37 H 0.663094 0.055402 0.964981 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5767(2) 0.0599(2) 0.9816(3) 0.0750(11) Uani 1 1 d . . . . .
H38 H 0.586679 0.035156 1.050915 0.090 Uiso 1 1 calc R U . . .
C39 C 0.51434(19) 0.0834(2) 0.9333(3) 0.0723(10) Uani 1 1 d . . . . .
H39 H 0.483234 0.075866 0.971244 0.087 Uiso 1 1 calc R U . . .
C40 C 0.49904(17) 0.1166(2) 0.8328(3) 0.0649(9) Uani 1 1 d . . . . .
H40 H 0.456837 0.130571 0.800145 0.078 Uiso 1 1 calc R U . . .
C41 C 0.54466(16) 0.13075(18) 0.7754(3) 0.0594(8) Uani 1 1 d . . . . .
C14 C 0.34148(14) 0.22493(17) 0.4822(3) 0.0507(7) Uani 1 1 d . . . . .
C27 C 0.37527(15) 0.27553(17) 0.5635(3) 0.0524(7) Uani 1 1 d . . . . .
C22 C 0.43785(15) 0.25646(17) 0.6271(3) 0.0546(8) Uani 1 1 d . . . . .
C21 C 0.46285(15) 0.18538(18) 0.6153(3) 0.0556(8) Uani 1 1 d . . . . .
C20 C 0.42438(15) 0.12988(18) 0.5498(3) 0.0564(8) Uani 1 1 d . . . . .
C19 C 0.44561(17) 0.05302(19) 0.5491(3) 0.0695(10) Uani 1 1 d . . . . .
H19 H 0.487095 0.040403 0.588760 0.083 Uiso 1 1 calc R U . . .
C18 C 0.40740(18) -0.0023(2) 0.4924(4) 0.0749(11) Uani 1 1 d . . . . .
H18 H 0.421994 -0.053123 0.493672 0.090 Uiso 1 1 calc R U . . .
C17 C 0.34629(17) 0.0162(2) 0.4321(3) 0.0660(9) Uani 1 1 d . . . . .
H17 H 0.319487 -0.022900 0.394355 0.079 Uiso 1 1 calc R U . . .
C16 C 0.32509(15) 0.08787(18) 0.4269(3) 0.0577(8) Uani 1 1 d . . . . .
H16 H 0.283810 0.098477 0.384143 0.069 Uiso 1 1 calc R U . . .
C15 C 0.36300(15) 0.14924(18) 0.4843(3) 0.0541(7) Uani 1 1 d . . . . .
C1 C 0.28154(14) 0.24886(18) 0.3952(3) 0.0513(7) Uani 1 1 d . . . . .
C23 C 0.47204(17) 0.31031(19) 0.7052(3) 0.0631(9) Uani 1 1 d . . . . .
H23 H 0.514579 0.300516 0.741782 0.076 Uiso 1 1 calc R U . . .
C24 C 0.44468(18) 0.3753(2) 0.7278(3) 0.0671(9) Uani 1 1 d . . . . .
H24 H 0.467874 0.410014 0.780784 0.080 Uiso 1 1 calc R U . . .
C25 C 0.38252(16) 0.39089(18) 0.6733(3) 0.0593(8) Uani 1 1 d . . . . .
H25 H 0.363121 0.434906 0.692783 0.071 Uiso 1 1 calc R U . . .
C26 C 0.34930(16) 0.34473(18) 0.5932(3) 0.0571(8) Uani 1 1 d . . . . .
H26 H 0.307687 0.358359 0.555648 0.068 Uiso 1 1 calc R U . . .
C42 C 0.71933(16) 0.1069(2) 0.8254(3) 0.0660(9) Uani 1 1 d . . . . .
C50 C 0.8629(2) -0.0347(3) 0.9641(5) 0.0993(16) Uani 1 1 d . . . . .
H50 H 0.850179 -0.029973 1.033887 0.119 Uiso 1 1 calc R U . . .
C51 C 0.9278(4) -0.0660(5) 0.9933(10) 0.190(4) Uani 1 1 d . U . . .
H51A H 0.947716 -0.053939 0.934827 0.285 Uiso 1 1 calc R U . . .
H51B H 0.926336 -0.121292 1.001807 0.285 Uiso 1 1 calc R U . . .
H51C H 0.952075 -0.043262 1.062297 0.285 Uiso 1 1 calc R U . . .
C47 C 0.8988(2) 0.1373(3) 0.9969(5) 0.1040(16) Uani 1 1 d . . . . .
H47 H 0.942618 0.140135 0.990216 0.125 Uiso 1 1 calc R U . . .
C48 C 0.8690(3) 0.2162(4) 0.9677(12) 0.230(7) Uani 1 1 d . . . . .
H48A H 0.859382 0.223961 0.888168 0.344 Uiso 1 1 calc R U . . .
H48B H 0.898239 0.255554 1.005184 0.344 Uiso 1 1 calc R U . . .
H48C H 0.830402 0.219392 0.991026 0.344 Uiso 1 1 calc R U . . .
C44 C 0.8867(3) 0.0625(5) 0.7746(6) 0.129(2) Uani 1 1 d . . . . .
H44 H 0.928814 0.037880 0.796429 0.155 Uiso 1 1 calc R U . . .
C46 C 0.8474(4) 0.0156(5) 0.6848(5) 0.135(2) Uani 1 1 d . . . . .
H46A H 0.845301 -0.036586 0.710961 0.203 Uiso 1 1 calc R U . . .
H46B H 0.865699 0.015252 0.622441 0.203 Uiso 1 1 calc R U . . .
H46C H 0.805146 0.037039 0.661834 0.203 Uiso 1 1 calc R U . . .
C52 C 0.8192(4) -0.0899(4) 0.8928(6) 0.128(2) Uani 1 1 d . U . . .
H52A H 0.776221 -0.071139 0.879166 0.192 Uiso 1 1 calc R U . . .
H52B H 0.822747 -0.139377 0.929525 0.192 Uiso 1 1 calc R U . . .
H52C H 0.829866 -0.095305 0.822834 0.192 Uiso 1 1 calc R U . . .
C2 C 0.28120(15) 0.33342(18) 0.3611(3) 0.0534(7) Uani 1 1 d . . . . .
C3 C 0.32848(17) 0.3599(2) 0.3197(3) 0.0620(8) Uani 1 1 d . . . . .
H3 H 0.362849 0.327486 0.320706 0.074 Uiso 1 1 calc R U . . .
C4 C 0.3276(2) 0.4325(2) 0.2767(3) 0.0699(10) Uani 1 1 d . . . . .
H4 H 0.361222 0.448350 0.248599 0.084 Uiso 1 1 calc R U . . .
C5 C 0.27877(19) 0.4826(2) 0.2735(3) 0.0659(9) Uani 1 1 d . . . . .
C6 C 0.23161(19) 0.4562(2) 0.3158(3) 0.0699(10) Uani 1 1 d . . . . .
H6 H 0.197573 0.488978 0.315812 0.084 Uiso 1 1 calc R U . . .
C7 C 0.23217(17) 0.3825(2) 0.3590(3) 0.0601(8) Uani 1 1 d . . . . .
H7 H 0.198633 0.366180 0.386946 0.072 Uiso 1 1 calc R U . . .
C57 C 0.2749(2) 0.5611(2) 0.2187(4) 0.0873(13) Uani 1 1 d . . . . .
C60 C 0.3385(3) 0.5920(4) 0.2177(6) 0.157(4) Uani 1 1 d . . . . .
H60A H 0.364534 0.597172 0.293276 0.235 Uiso 1 1 calc R U . . .
H60B H 0.333469 0.641803 0.181767 0.235 Uiso 1 1 calc R U . . .
H60C H 0.358616 0.556877 0.177504 0.235 Uiso 1 1 calc R U . . .
C58 C 0.2356(2) 0.5516(3) 0.1001(4) 0.0912(14) Uani 1 1 d . . . . .
H58A H 0.253627 0.511321 0.064507 0.137 Uiso 1 1 calc R U . . .
H58B H 0.235258 0.599480 0.060370 0.137 Uiso 1 1 calc R U . . .
H58C H 0.192714 0.537833 0.099417 0.137 Uiso 1 1 calc R U . . .
C59 C 0.2431(4) 0.6188(3) 0.2776(6) 0.140(2) Uani 1 1 d . U . . .
H59A H 0.200436 0.601837 0.273243 0.211 Uiso 1 1 calc R U . . .
H59B H 0.241658 0.668647 0.242410 0.211 Uiso 1 1 calc R U . . .
H59C H 0.266883 0.622690 0.354766 0.211 Uiso 1 1 calc R U . . .
C8 C 0.22314(14) 0.22492(17) 0.4276(3) 0.0518(7) Uani 1 1 d . . . . .
C9 C 0.16672(16) 0.2167(2) 0.3485(3) 0.0616(8) Uani 1 1 d . . . . .
H9 H 0.164786 0.227154 0.273966 0.074 Uiso 1 1 calc R U . . .
C10 C 0.11312(17) 0.1936(2) 0.3756(3) 0.0694(10) Uani 1 1 d . . . . .
H10 H 0.074984 0.190000 0.319577 0.083 Uiso 1 1 calc R U . . .
C11 C 0.11379(15) 0.1754(2) 0.4834(3) 0.0594(8) Uani 1 1 d . . . . .
C12 C 0.17029(15) 0.1832(2) 0.5618(3) 0.0599(8) Uani 1 1 d . . . . .
H12 H 0.172438 0.171286 0.635977 0.072 Uiso 1 1 calc R U . . .
C13 C 0.22385(15) 0.20760(19) 0.5358(3) 0.0556(8) Uani 1 1 d . . . . .
H13 H 0.261644 0.212672 0.592343 0.067 Uiso 1 1 calc R U . . .
C53 C 0.05507(17) 0.1486(2) 0.5156(3) 0.0710(10) Uani 1 1 d . . . . .
C55 C 0.0384(2) 0.2075(3) 0.5913(5) 0.0963(15) Uani 1 1 d . . . . .
H55A H 0.072231 0.210706 0.659294 0.144 Uiso 1 1 calc R U . . .
H55B H -0.000398 0.192554 0.608551 0.144 Uiso 1 1 calc R U . . .
H55C H 0.032743 0.257215 0.554946 0.144 Uiso 1 1 calc R U . . .
C56 C -0.0004(2) 0.1374(3) 0.4177(4) 0.0991(16) Uani 1 1 d . . . . .
H56A H -0.012169 0.186187 0.380617 0.149 Uiso 1 1 calc R U . . .
H56B H -0.035555 0.117275 0.442192 0.149 Uiso 1 1 calc R U . . .
H56C H 0.010584 0.101307 0.366775 0.149 Uiso 1 1 calc R U . . .
C54 C 0.0685(2) 0.0717(3) 0.5747(5) 0.0953(15) Uani 1 1 d . . . . .
H54A H 0.083176 0.035419 0.528168 0.143 Uiso 1 1 calc R U . . .
H54B H 0.030211 0.052307 0.589502 0.143 Uiso 1 1 calc R U . . .
H54C H 0.100792 0.078188 0.644060 0.143 Uiso 1 1 calc R U . . .
C45 C 0.8971(6) 0.1461(7) 0.7384(11) 0.234(5) Uani 1 1 d . U . . .
H45A H 0.868302 0.180568 0.761457 0.351 Uiso 1 1 calc R U . . .
H45B H 0.889073 0.148043 0.658390 0.351 Uiso 1 1 calc R U . . .
H45C H 0.940244 0.161643 0.772723 0.351 Uiso 1 1 calc R U . . .
C49 C 0.9020(6) 0.1193(8) 1.1071(10) 0.235(5) Uani 1 1 d . U . . .
H49A H 0.892966 0.164917 1.144695 0.353 Uiso 1 1 calc R U . . .
H49B H 0.944050 0.100881 1.143865 0.353 Uiso 1 1 calc R U . . .
H49C H 0.871298 0.079749 1.109140 0.353 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 C43 1.851(4) . ?
Si1 C50 1.924(5) . ?
Si1 C47 1.828(6) . ?
Si1 C44 1.867(7) . ?
O1 H1 0.8400 . ?
O1 C1 1.457(4) . ?
C43 C42 1.205(5) . ?
C28 C29 1.405(5) . ?
C28 C41 1.403(5) . ?
C28 C21 1.505(4) . ?
C29 C30 1.419(5) . ?
C29 C34 1.437(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.346(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.421(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.348(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.425(5) . ?
C34 C35 1.409(5) . ?
C35 C36 1.396(5) . ?
C35 C42 1.437(5) . ?
C36 C37 1.422(5) . ?
C36 C41 1.449(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.340(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.417(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.357(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.417(6) . ?
C14 C27 1.414(4) . ?
C14 C15 1.412(4) . ?
C14 C1 1.541(4) . ?
C27 C22 1.447(4) . ?
C27 C26 1.439(4) . ?
C22 C21 1.392(4) . ?
C22 C23 1.431(5) . ?
C21 C20 1.411(5) . ?
C20 C19 1.432(5) . ?
C20 C15 1.434(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.361(5) . ?
C18 H18 0.9500 . ?
C18 C17 1.405(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.341(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.440(4) . ?
C1 C2 1.548(5) . ?
C1 C8 1.520(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.360(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.352(5) . ?
C26 H26 0.9500 . ?
C50 H50 1.0000 . ?
C50 C51 1.494(9) . ?
C50 C52 1.493(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.539(9) . ?
C47 C49 1.412(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C46 1.484(9) . ?
C44 C45 1.575(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C2 C3 1.373(5) . ?
C2 C7 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(6) . ?
C5 C6 1.377(6) . ?
C5 C57 1.536(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(5) . ?
C7 H7 0.9500 . ?
C57 C60 1.517(8) . ?
C57 C58 1.530(6) . ?
C57 C59 1.538(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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 . ?
C8 C9 1.386(5) . ?
C8 C13 1.398(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(5) . ?
C11 C12 1.382(5) . ?
C11 C53 1.540(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9500 . ?
C53 C55 1.522(7) . ?
C53 C56 1.507(6) . ?
C53 C54 1.536(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C43 Si1 C50 106.3(2) . . ?
C43 Si1 C44 108.5(3) . . ?
C47 Si1 C43 107.8(2) . . ?
C47 Si1 C50 112.9(3) . . ?
C47 Si1 C44 111.3(3) . . ?
C44 Si1 C50 109.8(3) . . ?
C1 O1 H1 109.5 . . ?
C42 C43 Si1 175.7(4) . . ?
C29 C28 C21 119.5(3) . . ?
C41 C28 C29 120.3(3) . . ?
C41 C28 C21 120.2(3) . . ?
C28 C29 C30 121.9(3) . . ?
C28 C29 C34 119.9(3) . . ?
C30 C29 C34 118.1(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.4 . . ?
C32 C33 C34 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C29 118.4(3) . . ?
C35 C34 C29 119.4(3) . . ?
C35 C34 C33 122.1(3) . . ?
C34 C35 C42 118.0(4) . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 C42 120.9(3) . . ?
C35 C36 C37 122.6(3) . . ?
C35 C36 C41 119.1(3) . . ?
C37 C36 C41 118.3(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C28 C41 C36 120.0(4) . . ?
C28 C41 C40 122.0(3) . . ?
C40 C41 C36 117.9(3) . . ?
C27 C14 C1 122.4(3) . . ?
C15 C14 C27 117.9(3) . . ?
C15 C14 C1 119.6(3) . . ?
C14 C27 C22 120.2(3) . . ?
C14 C27 C26 123.4(3) . . ?
C26 C27 C22 116.3(3) . . ?
C21 C22 C27 120.0(3) . . ?
C21 C22 C23 121.0(3) . . ?
C23 C22 C27 118.9(3) . . ?
C22 C21 C28 121.2(3) . . ?
C22 C21 C20 119.2(3) . . ?
C20 C21 C28 119.6(3) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 C15 120.5(3) . . ?
C19 C20 C15 118.9(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C17 C16 H16 119.0 . . ?
C17 C16 C15 122.0(3) . . ?
C15 C16 H16 119.0 . . ?
C14 C15 C20 119.9(3) . . ?
C14 C15 C16 123.2(3) . . ?
C20 C15 C16 116.8(3) . . ?
O1 C1 C14 109.7(2) . . ?
O1 C1 C2 103.0(2) . . ?
O1 C1 C8 104.5(2) . . ?
C14 C1 C2 113.6(3) . . ?
C8 C1 C14 111.6(3) . . ?
C8 C1 C2 113.6(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.8(3) . . ?
C25 C26 H26 119.1 . . ?
C43 C42 C35 175.4(5) . . ?
Si1 C50 H50 107.2 . . ?
C51 C50 Si1 112.7(4) . . ?
C51 C50 H50 107.2 . . ?
C52 C50 Si1 112.5(4) . . ?
C52 C50 H50 107.2 . . ?
C52 C50 C51 109.8(7) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C47 H47 107.5 . . ?
C48 C47 Si1 111.1(4) . . ?
C48 C47 H47 107.5 . . ?
C49 C47 Si1 112.9(6) . . ?
C49 C47 H47 107.5 . . ?
C49 C47 C48 110.1(9) . . ?
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 . . ?
Si1 C44 H44 106.6 . . ?
C46 C44 Si1 113.5(5) . . ?
C46 C44 H44 106.6 . . ?
C46 C44 C45 113.5(8) . . ?
C45 C44 Si1 109.6(6) . . ?
C45 C44 H44 106.6 . . ?
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 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 C7 117.3(3) . . ?
C7 C2 C1 123.3(3) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.6(4) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C57 122.1(4) . . ?
C6 C5 C4 116.3(3) . . ?
C6 C5 C57 121.4(4) . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(3) . . ?
C7 C6 H6 118.9 . . ?
C2 C7 C6 120.5(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C5 C57 C59 110.6(4) . . ?
C60 C57 C5 112.7(4) . . ?
C60 C57 C58 108.6(5) . . ?
C60 C57 C59 108.5(5) . . ?
C58 C57 C5 107.1(3) . . ?
C58 C57 C59 109.4(5) . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C9 C8 C1 120.3(3) . . ?
C9 C8 C13 117.1(3) . . ?
C13 C8 C1 122.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C53 122.6(3) . . ?
C12 C11 C10 116.7(3) . . ?
C12 C11 C53 120.7(3) . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.2(3) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 H13 119.5 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C55 C53 C11 108.9(3) . . ?
C55 C53 C54 109.9(4) . . ?
C56 C53 C11 112.8(4) . . ?
C56 C53 C55 108.9(4) . . ?
C56 C53 C54 107.1(4) . . ?
C54 C53 C11 109.3(3) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
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 . . ?
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 . . ?

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
O1 C1 C2 C3 -61.2(4) . . . . ?
O1 C1 C2 C7 111.8(3) . . . . ?
O1 C1 C8 C9 -39.1(4) . . . . ?
O1 C1 C8 C13 138.4(3) . . . . ?
C43 Si1 C47 C48 -34.7(7) . . . . ?
C43 Si1 C47 C49 89.5(8) . . . . ?
C43 Si1 C44 C46 -50.8(6) . . . . ?
C43 Si1 C44 C45 77.2(7) . . . . ?
C28 C29 C30 C31 -178.9(3) . . . . ?
C28 C29 C34 C33 -178.6(3) . . . . ?
C28 C29 C34 C35 3.3(5) . . . . ?
C28 C21 C20 C19 8.5(6) . . . . ?
C28 C21 C20 C15 -172.5(3) . . . . ?
C29 C28 C41 C36 -2.2(5) . . . . ?
C29 C28 C41 C40 175.8(3) . . . . ?
C29 C28 C21 C22 -87.3(4) . . . . ?
C29 C28 C21 C20 93.7(4) . . . . ?
C29 C30 C31 C32 -2.6(5) . . . . ?
C29 C34 C35 C36 -2.8(5) . . . . ?
C29 C34 C35 C42 176.6(3) . . . . ?
C30 C29 C34 C33 3.3(4) . . . . ?
C30 C29 C34 C35 -174.8(3) . . . . ?
C30 C31 C32 C33 3.6(6) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C29 -2.4(5) . . . . ?
C32 C33 C34 C35 175.7(3) . . . . ?
C33 C34 C35 C36 179.1(3) . . . . ?
C33 C34 C35 C42 -1.5(5) . . . . ?
C34 C29 C30 C31 -0.8(5) . . . . ?
C34 C35 C36 C37 -178.5(3) . . . . ?
C34 C35 C36 C41 -0.1(5) . . . . ?
C35 C36 C37 C38 175.4(4) . . . . ?
C35 C36 C41 C28 2.6(5) . . . . ?
C35 C36 C41 C40 -175.5(3) . . . . ?
C36 C37 C38 C39 0.5(6) . . . . ?
C37 C36 C41 C28 -178.9(3) . . . . ?
C37 C36 C41 C40 3.0(5) . . . . ?
C37 C38 C39 C40 2.1(6) . . . . ?
C38 C39 C40 C41 -2.0(6) . . . . ?
C39 C40 C41 C28 -178.6(3) . . . . ?
C39 C40 C41 C36 -0.6(5) . . . . ?
C41 C28 C29 C30 177.3(3) . . . . ?
C41 C28 C29 C34 -0.7(5) . . . . ?
C41 C28 C21 C22 93.4(4) . . . . ?
C41 C28 C21 C20 -85.6(4) . . . . ?
C41 C36 C37 C38 -3.0(5) . . . . ?
C14 C27 C22 C21 -5.7(5) . . . . ?
C14 C27 C22 C23 177.1(3) . . . . ?
C14 C27 C26 C25 178.4(3) . . . . ?
C14 C1 C2 C3 57.4(4) . . . . ?
C14 C1 C2 C7 -129.7(3) . . . . ?
C14 C1 C8 C9 -157.6(3) . . . . ?
C14 C1 C8 C13 19.9(4) . . . . ?
C27 C14 C15 C20 -14.2(5) . . . . ?
C27 C14 C15 C16 162.9(3) . . . . ?
C27 C14 C1 O1 146.9(3) . . . . ?
C27 C14 C1 C2 32.3(4) . . . . ?
C27 C14 C1 C8 -97.8(4) . . . . ?
C27 C22 C21 C28 174.3(3) . . . . ?
C27 C22 C21 C20 -6.6(5) . . . . ?
C27 C22 C23 C24 6.4(6) . . . . ?
C22 C27 C26 C25 2.6(5) . . . . ?
C22 C21 C20 C19 -170.6(4) . . . . ?
C22 C21 C20 C15 8.4(5) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C21 C28 C29 C30 -2.0(5) . . . . ?
C21 C28 C29 C34 180.0(3) . . . . ?
C21 C28 C41 C36 177.1(3) . . . . ?
C21 C28 C41 C40 -4.9(5) . . . . ?
C21 C22 C23 C24 -170.8(4) . . . . ?
C21 C20 C19 C18 175.3(4) . . . . ?
C21 C20 C15 C14 2.1(5) . . . . ?
C21 C20 C15 C16 -175.1(3) . . . . ?
C20 C19 C18 C17 1.0(7) . . . . ?
C19 C20 C15 C14 -178.9(3) . . . . ?
C19 C20 C15 C16 3.9(5) . . . . ?
C19 C18 C17 C16 1.6(7) . . . . ?
C18 C17 C16 C15 -1.3(6) . . . . ?
C17 C16 C15 C14 -178.6(4) . . . . ?
C17 C16 C15 C20 -1.5(6) . . . . ?
C15 C14 C27 C22 16.0(5) . . . . ?
C15 C14 C27 C26 -159.6(3) . . . . ?
C15 C14 C1 O1 -35.3(4) . . . . ?
C15 C14 C1 C2 -149.9(3) . . . . ?
C15 C14 C1 C8 80.1(4) . . . . ?
C15 C20 C19 C18 -3.8(6) . . . . ?
C1 C14 C27 C22 -166.2(3) . . . . ?
C1 C14 C27 C26 18.2(5) . . . . ?
C1 C14 C15 C20 167.9(3) . . . . ?
C1 C14 C15 C16 -15.0(5) . . . . ?
C1 C2 C3 C4 172.9(3) . . . . ?
C1 C2 C7 C6 -173.0(3) . . . . ?
C1 C8 C9 C10 178.8(3) . . . . ?
C1 C8 C13 C12 -177.5(3) . . . . ?
C23 C22 C21 C28 -8.5(6) . . . . ?
C23 C22 C21 C20 170.6(3) . . . . ?
C23 C24 C25 C26 -3.7(6) . . . . ?
C24 C25 C26 C27 2.8(6) . . . . ?
C26 C27 C22 C21 170.2(3) . . . . ?
C26 C27 C22 C23 -7.0(5) . . . . ?
C42 C35 C36 C37 2.0(5) . . . . ?
C42 C35 C36 C41 -179.5(3) . . . . ?
C50 Si1 C47 C48 -151.8(6) . . . . ?
C50 Si1 C47 C49 -27.5(8) . . . . ?
C50 Si1 C44 C46 65.0(6) . . . . ?
C50 Si1 C44 C45 -167.0(6) . . . . ?
C47 Si1 C44 C46 -169.2(5) . . . . ?
C47 Si1 C44 C45 -41.2(7) . . . . ?
C44 Si1 C47 C48 84.2(7) . . . . ?
C44 Si1 C47 C49 -151.6(8) . . . . ?
C2 C1 C8 C9 72.3(4) . . . . ?
C2 C1 C8 C13 -110.1(3) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C2 C7 C6 0.1(5) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C3 C4 C5 C57 -175.6(4) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C4 C5 C57 C60 -26.6(6) . . . . ?
C4 C5 C57 C58 92.7(5) . . . . ?
C4 C5 C57 C59 -148.2(5) . . . . ?
C5 C6 C7 C2 0.5(6) . . . . ?
C6 C5 C57 C60 157.8(5) . . . . ?
C6 C5 C57 C58 -82.8(5) . . . . ?
C6 C5 C57 C59 36.3(6) . . . . ?
C7 C2 C3 C4 -0.5(5) . . . . ?
C57 C5 C6 C7 175.2(4) . . . . ?
C8 C1 C2 C3 -173.6(3) . . . . ?
C8 C1 C2 C7 -0.7(4) . . . . ?
C8 C9 C10 C11 -1.8(6) . . . . ?
C9 C8 C13 C12 0.2(5) . . . . ?
C9 C10 C11 C12 1.3(6) . . . . ?
C9 C10 C11 C53 -179.2(4) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C53 C55 -115.6(5) . . . . ?
C10 C11 C53 C56 5.4(6) . . . . ?
C10 C11 C53 C54 124.4(4) . . . . ?
C11 C12 C13 C8 -0.7(5) . . . . ?
C12 C11 C53 C55 64.0(5) . . . . ?
C12 C11 C53 C56 -175.1(4) . . . . ?
C12 C11 C53 C54 -56.1(5) . . . . ?
C13 C8 C9 C10 1.1(5) . . . . ?
C53 C11 C12 C13 -179.6(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.697
_oxdiff_exptl_absorpt_empirical_full_min 0.713

# start Validation Reply Form
_vrf_PLAT242_exp_1320_auto       
;
PROBLEM: Low "MainMol" Ueq as Compared to Neighbors of C36
RESPONSE: This is due to the presence of disordered  t-butyl. 
Unforntunatley the quality of the data  were not good enough 
to model this disorder.
;
_vrf_PLAT420_exp_1320_auto       
;
PROBLEM: O-H Bond Without Acceptor O26 --H26
RESPONSE: Possibly a potential hydrogen bond to the 
unmodelled solvent, such as methyl alcohol.
;
# end Validation Reply Form
