# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_x14052s
_database_code_depnum_ccdc_archive 'CCDC 2097808'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_x14052s             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.958 Why?  
RESPONSE: Instrument limitation of our old Cu-rotating anode.
;
_vrf_PLAT220_x14052s             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        7.5 Ratio 
RESPONSE: Extensive disorder of side chains into a region affected by 
solvent loss. Eccentric ellipsoids are quite common in such cases and 
are of no consequence.
;
_vrf_PLAT230_x14052s             
;
PROBLEM: Hirshfeld Test Diff for    C33A     --C35A     .        7.7 s.u.  
RESPONSE: This is a common occurrence for ethynyl groups and is of no
consequence.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H118 Si4'
_chemical_formula_sum            'C92 H118 Si4'
_chemical_formula_weight         1336.22

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5708(5)
_cell_length_b                   14.7479(5)
_cell_length_c                   21.1022(7)
_cell_angle_alpha                78.002(2)
_cell_angle_beta                 89.155(2)
_cell_angle_gamma                88.705(2)
_cell_volume                     4434.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      67.79

_exptl_crystal_description       slab
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.912
_shelx_estimated_absorpt_T_min   0.891
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008b)'

_exptl_special_details           
; 
The crystal was mounted with polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid nitrogen based 
cryostat, according to published methods (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus rotating anode'
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            56447
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         68.378
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.958

_reflns_number_total             15417
_reflns_number_gt                11673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
Reflections were merged by SHELXL according to the crystal 
class for the calculation of statistics and refinement. 
 
Structure factors included contributions from the .fab file. 
 
_reflns_Friedel_fraction is defined as the number of unique 
Friedel pairs measured divided by the number that would be 
possible theoretically, ignoring centric projections and 
systematic absences. 
;

_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008a)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008a)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008a)'
_computing_publication_material  
'SHELX (Sheldrick, 2008a) and CIFFIX (Parkin, 2013)'

_refine_special_details          
;Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+6.1256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15417
_refine_ls_number_parameters     913
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1675
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Si1A Si -0.41062(5) 0.55504(5) 0.77629(4) 0.03345(19) Uani 1 1 d . . . . .
Si2A Si 0.29002(5) 0.13654(5) 0.81329(4) 0.02716(17) Uani 1 1 d . . . . .
C1A C -0.18126(19) 0.5696(2) 0.55090(14) 0.0335(6) Uani 1 1 d . . . . .
H1A H -0.2204 0.5617 0.5879 0.040 Uiso 1 1 calc R U . . .
C2A C -0.2077(2) 0.6324(2) 0.49516(14) 0.0367(7) Uani 1 1 d . . . . .
C3A C -0.1504(2) 0.6412(2) 0.44143(14) 0.0341(6) Uani 1 1 d . . . . .
H3A H -0.1670 0.6843 0.4031 0.041 Uiso 1 1 calc R U . . .
C4A C -0.06884(18) 0.58878(19) 0.44150(13) 0.0283(6) Uani 1 1 d . . . . .
C5A C -0.04262(18) 0.52670(18) 0.49904(13) 0.0267(6) Uani 1 1 d . . . . .
C6A C -0.09944(18) 0.51769(18) 0.55461(13) 0.0278(6) Uani 1 1 d . . . . .
C7A C -0.07112(18) 0.45599(18) 0.61536(13) 0.0271(6) Uani 1 1 d . . . . .
C8A C -0.12356(19) 0.45211(18) 0.67252(13) 0.0295(6) Uani 1 1 d . . . . .
H8A H -0.1801 0.4859 0.6707 0.035 Uiso 1 1 calc R U . . .
C9A C -0.09311(17) 0.39796(17) 0.73347(13) 0.0241(5) Uani 1 1 d . . . . .
C10A C -0.14182(17) 0.39998(17) 0.79123(13) 0.0248(5) Uani 1 1 d . . . . .
C11A C -0.10993(18) 0.34865(17) 0.85127(14) 0.0269(6) Uani 1 1 d . . . . .
C12A C -0.1578(2) 0.3494(2) 0.91056(15) 0.0363(7) Uani 1 1 d . . . . .
H12A H -0.2118 0.3867 0.9103 0.044 Uiso 1 1 calc R U . . .
C13A C -0.1273(2) 0.2975(2) 0.96736(16) 0.0451(8) Uani 1 1 d . . . . .
H13A H -0.1604 0.2980 1.0064 0.054 Uiso 1 1 calc R U . . .
C14A C -0.0458(2) 0.2423(2) 0.96860(16) 0.0476(8) Uani 1 1 d . . . . .
H14A H -0.0249 0.2060 1.0086 0.057 Uiso 1 1 calc R U . . .
C15A C 0.0023(2) 0.2410(2) 0.91371(15) 0.0378(7) Uani 1 1 d . . . . .
H15A H 0.0568 0.2040 0.9156 0.045 Uiso 1 1 calc R U . . .
C16A C -0.02737(18) 0.29429(18) 0.85291(14) 0.0276(6) Uani 1 1 d . . . . .
C17A C 0.02128(17) 0.29296(16) 0.79492(13) 0.0238(5) Uani 1 1 d . . . . .
C18A C -0.01055(17) 0.34424(16) 0.73532(13) 0.0238(5) Uani 1 1 d . . . . .
C19A C 0.03979(18) 0.34564(18) 0.67619(13) 0.0282(6) Uani 1 1 d . . . . .
H19A H 0.0930 0.3071 0.6767 0.034 Uiso 1 1 calc R U . . .
C20A C 0.01181(18) 0.40321(18) 0.61732(13) 0.0276(6) Uani 1 1 d . . . . .
C21A C -0.2986(2) 0.6880(3) 0.49488(16) 0.0478(9) Uani 1 1 d . . . . .
C22A C -0.3116(3) 0.7600(3) 0.43207(18) 0.0653(12) Uani 1 1 d . . . . .
H22A H -0.3182 0.7284 0.3959 0.098 Uiso 1 1 calc R U . . .
H22B H -0.2580 0.7999 0.4243 0.098 Uiso 1 1 calc R U . . .
H22C H -0.3668 0.7978 0.4357 0.098 Uiso 1 1 calc R U . . .
C23A C -0.3006(3) 0.7394(3) 0.55118(17) 0.0564(10) Uani 1 1 d . . . . .
H23A H -0.3594 0.7727 0.5516 0.085 Uiso 1 1 calc R U . . .
H23B H -0.2504 0.7836 0.5456 0.085 Uiso 1 1 calc R U . . .
H23C H -0.2931 0.6946 0.5922 0.085 Uiso 1 1 calc R U . . .
C24A C -0.3772(2) 0.6204(3) 0.5029(2) 0.0642(11) Uani 1 1 d . . . . .
H24A H -0.3703 0.5750 0.5438 0.096 Uiso 1 1 calc R U . . .
H24B H -0.3764 0.5882 0.4667 0.096 Uiso 1 1 calc R U . . .
H24C H -0.4357 0.6545 0.5035 0.096 Uiso 1 1 calc R U . . .
C25A C -0.22611(18) 0.45197(17) 0.78865(13) 0.0264(6) Uani 1 1 d . . . . .
C26A C -0.29777(19) 0.49458(19) 0.78535(14) 0.0312(6) Uani 1 1 d . . . . .
C27A C -0.4454(2) 0.5581(2) 0.69034(17) 0.0416(7) Uani 1 1 d . . . . .
H27A H -0.3992 0.5964 0.6617 0.050 Uiso 1 1 calc R U . . .
C28A C -0.4412(3) 0.4621(3) 0.6741(2) 0.0700(12) Uani 1 1 d . . . . .
H28A H -0.4818 0.4206 0.7036 0.105 Uiso 1 1 calc R U . . .
H28B H -0.3780 0.4376 0.6788 0.105 Uiso 1 1 calc R U . . .
H28C H -0.4610 0.4665 0.6293 0.105 Uiso 1 1 calc R U . . .
C29A C -0.5382(4) 0.6041(5) 0.6732(3) 0.135(3) Uani 1 1 d . . . . .
H29A H -0.5535 0.6004 0.6288 0.203 Uiso 1 1 calc R U . . .
H29B H -0.5361 0.6693 0.6766 0.203 Uiso 1 1 calc R U . . .
H29C H -0.5849 0.5725 0.7031 0.203 Uiso 1 1 calc R U . . .
C30A C -0.3928(2) 0.6743(2) 0.79031(17) 0.0416(8) Uani 1 1 d . . . . .
H30A H -0.4546 0.7056 0.7892 0.050 Uiso 1 1 calc R U . . .
C31A C -0.3344(3) 0.7318(2) 0.7370(2) 0.0558(10) Uani 1 1 d . . . . .
H31A H -0.3231 0.7922 0.7475 0.084 Uiso 1 1 calc R U . . .
H31B H -0.3668 0.7409 0.6957 0.084 Uiso 1 1 calc R U . . .
H31C H -0.2757 0.6994 0.7334 0.084 Uiso 1 1 calc R U . . .
C32A C -0.3528(3) 0.6711(3) 0.8576(2) 0.0592(11) Uani 1 1 d . . . . .
H32A H -0.2938 0.6373 0.8614 0.089 Uiso 1 1 calc R U . . .
H32B H -0.3955 0.6396 0.8909 0.089 Uiso 1 1 calc R U . . .
H32C H -0.3436 0.7345 0.8634 0.089 Uiso 1 1 calc R U . . .
C33A C -0.4923(2) 0.4842(3) 0.83627(19) 0.0519(9) Uani 1 1 d . . . . .
H33A H -0.5141 0.4374 0.8121 0.062 Uiso 1 1 calc R U . . .
C34A C -0.5789(3) 0.5353(3) 0.8469(3) 0.0879(18) Uani 1 1 d . . . . .
H34A H -0.6231 0.4917 0.8710 0.132 Uiso 1 1 calc R U . . .
H34B H -0.6049 0.5650 0.8049 0.132 Uiso 1 1 calc R U . . .
H34C H -0.5656 0.5827 0.8716 0.132 Uiso 1 1 calc R U . . .
C35A C -0.4521(3) 0.4257(3) 0.8949(3) 0.0817(15) Uani 1 1 d . . . . .
H35A H -0.4219 0.4649 0.9201 0.123 Uiso 1 1 calc R U . . .
H35B H -0.4070 0.3822 0.8822 0.123 Uiso 1 1 calc R U . . .
H35C H -0.5008 0.3909 0.9212 0.123 Uiso 1 1 calc R U . . .
C36A C 0.10578(18) 0.24048(17) 0.79793(13) 0.0245(5) Uani 1 1 d . . . . .
C37A C 0.17769(18) 0.19823(17) 0.80232(13) 0.0270(6) Uani 1 1 d . . . . .
C38A C 0.3687(2) 0.1992(2) 0.74693(15) 0.0349(6) Uani 1 1 d . . . . .
H38A H 0.3537 0.1754 0.7073 0.042 Uiso 1 1 calc R U . . .
C39A C 0.3521(2) 0.3034(2) 0.72916(18) 0.0476(8) Uani 1 1 d . . . . .
H39A H 0.3680 0.3310 0.7659 0.071 Uiso 1 1 calc R U . . .
H39B H 0.2872 0.3166 0.7186 0.071 Uiso 1 1 calc R U . . .
H39C H 0.3903 0.3299 0.6916 0.071 Uiso 1 1 calc R U . . .
C40A C 0.4701(2) 0.1761(3) 0.75952(19) 0.0509(9) Uani 1 1 d . . . . .
H40A H 0.5061 0.2020 0.7206 0.076 Uiso 1 1 calc R U . . .
H40B H 0.4793 0.1086 0.7704 0.076 Uiso 1 1 calc R U . . .
H40C H 0.4902 0.2028 0.7957 0.076 Uiso 1 1 calc R U . . .
C41A C 0.2703(2) 0.01526(19) 0.80373(15) 0.0344(7) Uani 1 1 d . . . . .
H41A H 0.3313 -0.0177 0.8069 0.041 Uiso 1 1 calc R U . . .
C42A C 0.2311(2) 0.0133(2) 0.73720(17) 0.0425(8) Uani 1 1 d . . . . .
H42A H 0.2175 -0.0508 0.7350 0.064 Uiso 1 1 calc R U . . .
H42B H 0.2761 0.0381 0.7035 0.064 Uiso 1 1 calc R U . . .
H42C H 0.1746 0.0512 0.7305 0.064 Uiso 1 1 calc R U . . .
C43A C 0.2091(2) -0.0374(2) 0.85818(19) 0.0490(8) Uani 1 1 d . . . . .
H43A H 0.1508 -0.0032 0.8594 0.074 Uiso 1 1 calc R U . . .
H43B H 0.2402 -0.0434 0.8998 0.074 Uiso 1 1 calc R U . . .
H43C H 0.1971 -0.0991 0.8502 0.074 Uiso 1 1 calc R U . . .
C44A C 0.3254(2) 0.1391(2) 0.89832(14) 0.0357(7) Uani 1 1 d . . . . .
H44A H 0.2713 0.1174 0.9267 0.043 Uiso 1 1 calc R U . . .
C45A C 0.3448(3) 0.2370(2) 0.90813(18) 0.0524(9) Uani 1 1 d . . . . .
H45A H 0.3543 0.2351 0.9543 0.079 Uiso 1 1 calc R U . . .
H45B H 0.2925 0.2783 0.8929 0.079 Uiso 1 1 calc R U . . .
H45C H 0.4001 0.2601 0.8835 0.079 Uiso 1 1 calc R U . . .
C46A C 0.4053(2) 0.0717(2) 0.92361(17) 0.0480(8) Uani 1 1 d . . . . .
H46A H 0.4606 0.0903 0.8976 0.072 Uiso 1 1 calc R U . . .
H46B H 0.3893 0.0087 0.9203 0.072 Uiso 1 1 calc R U . . .
H46C H 0.4170 0.0733 0.9690 0.072 Uiso 1 1 calc R U . . .
Si1B Si 0.10055(6) -0.32950(6) 0.73754(5) 0.0442(2) Uani 1 1 d . . . . .
Si2B Si 0.78001(5) 0.01649(5) 0.85357(4) 0.02653(17) Uani 1 1 d . . . . .
C1B C 0.3678(2) -0.1631(2) 0.52861(14) 0.0367(7) Uani 1 1 d . . . . .
H1B H 0.3394 -0.2053 0.5631 0.044 Uiso 1 1 calc R U . . .
C2B C 0.3512(2) -0.1718(2) 0.46552(14) 0.0362(7) Uani 1 1 d . . . . .
C3B C 0.3919(2) -0.1071(2) 0.41614(14) 0.0340(6) Uani 1 1 d . . . . .
H3B H 0.3806 -0.1105 0.3725 0.041 Uiso 1 1 calc R U . . .
C4B C 0.4485(2) -0.03791(19) 0.42808(13) 0.0300(6) Uani 1 1 d . . . . .
C5B C 0.46821(19) -0.03358(19) 0.49286(13) 0.0293(6) Uani 1 1 d . . . . .
C6B C 0.4236(2) -0.09598(19) 0.54368(13) 0.0310(6) Uani 1 1 d . . . . .
C7B C 0.44047(19) -0.08967(18) 0.61103(12) 0.0282(6) Uani 1 1 d . . . . .
C8B C 0.39087(18) -0.14315(18) 0.66175(12) 0.0252(5) Uani 1 1 d . . . . .
H8B H 0.3413 -0.1786 0.6521 0.030 Uiso 1 1 calc R U . . .
C9B C 0.41269(17) -0.14587(16) 0.72757(12) 0.0215(5) Uani 1 1 d . . . . .
C10B C 0.36175(16) -0.19996(16) 0.77880(12) 0.0202(5) Uani 1 1 d . . . . .
C11B C 0.38894(16) -0.20687(16) 0.84369(12) 0.0205(5) Uani 1 1 d . . . . .
C12B C 0.33952(18) -0.26160(17) 0.89658(13) 0.0258(5) Uani 1 1 d . . . . .
H12B H 0.2867 -0.2937 0.8883 0.031 Uiso 1 1 calc R U . . .
C13B C 0.3674(2) -0.2680(2) 0.95835(13) 0.0320(6) Uani 1 1 d . . . . .
H13B H 0.3338 -0.3047 0.9930 0.038 Uiso 1 1 calc R U . . .
C14B C 0.4459(2) -0.22086(19) 0.97195(13) 0.0306(6) Uani 1 1 d . . . . .
H14B H 0.4643 -0.2258 1.0155 0.037 Uiso 1 1 calc R U . . .
C15B C 0.49491(18) -0.16864(17) 0.92310(12) 0.0245(5) Uani 1 1 d . . . . .
H15B H 0.5479 -0.1378 0.9328 0.029 Uiso 1 1 calc R U . . .
C16B C 0.46780(16) -0.15949(16) 0.85749(12) 0.0202(5) Uani 1 1 d . . . . .
C17B C 0.51759(16) -0.10378(16) 0.80614(11) 0.0199(5) Uani 1 1 d . . . . .
C18B C 0.48898(17) -0.09518(16) 0.74114(12) 0.0208(5) Uani 1 1 d . . . . .
C19B C 0.53436(18) -0.03583(18) 0.68901(12) 0.0259(5) Uani 1 1 d . . . . .
H19B H 0.5835 0.0005 0.6982 0.031 Uiso 1 1 calc R U . . .
C20B C 0.50906(19) -0.02941(18) 0.62519(12) 0.0275(6) Uani 1 1 d . . . . .
C21B C 0.2911(2) -0.2495(2) 0.45213(15) 0.0422(8) Uani 1 1 d . . . . .
C22B C 0.2845(6) -0.2523(4) 0.3819(2) 0.082(2) Uani 0.756(6) 1 d . . P A 1
H22D H 0.2575 -0.1938 0.3583 0.123 Uiso 0.756(6) 1 calc R U P A 1
H22E H 0.2458 -0.3038 0.3770 0.123 Uiso 0.756(6) 1 calc R U P A 1
H22F H 0.3460 -0.2611 0.3645 0.123 Uiso 0.756(6) 1 calc R U P A 1
C23B C 0.3242(5) -0.3425(4) 0.4898(3) 0.0633(16) Uani 0.756(6) 1 d . . P A 1
H23D H 0.2838 -0.3909 0.4816 0.095 Uiso 0.756(6) 1 calc R U P A 1
H23E H 0.3232 -0.3420 0.5362 0.095 Uiso 0.756(6) 1 calc R U P A 1
H23F H 0.3869 -0.3549 0.4762 0.095 Uiso 0.756(6) 1 calc R U P A 1
C24B C 0.1913(4) -0.2337(5) 0.4779(4) 0.0781(19) Uani 0.756(6) 1 d . . P A 1
H24D H 0.1681 -0.1722 0.4566 0.117 Uiso 0.756(6) 1 calc R U P A 1
H24E H 0.1928 -0.2379 0.5248 0.117 Uiso 0.756(6) 1 calc R U P A 1
H24F H 0.1509 -0.2812 0.4683 0.117 Uiso 0.756(6) 1 calc R U P A 1
C22D C 0.281(2) -0.3264(17) 0.5084(9) 0.082(2) Uani 0.244(6) 1 d . . P A 2
H22G H 0.3408 -0.3552 0.5206 0.123 Uiso 0.244(6) 1 calc R U P A 2
H22H H 0.2399 -0.3726 0.4972 0.123 Uiso 0.244(6) 1 calc R U P A 2
H22I H 0.2540 -0.3027 0.5448 0.123 Uiso 0.244(6) 1 calc R U P A 2
C23D C 0.2076(13) -0.2130(10) 0.4258(10) 0.0633(16) Uani 0.244(6) 1 d . . P A 2
H23G H 0.2188 -0.1590 0.3910 0.095 Uiso 0.244(6) 1 calc R U P A 2
H23H H 0.1694 -0.1941 0.4596 0.095 Uiso 0.244(6) 1 calc R U P A 2
H23I H 0.1758 -0.2602 0.4084 0.095 Uiso 0.244(6) 1 calc R U P A 2
C24D C 0.3511(13) -0.2970(15) 0.4015(12) 0.0781(19) Uani 0.244(6) 1 d . . P A 2
H24G H 0.4107 -0.3183 0.4206 0.117 Uiso 0.244(6) 1 calc R U P A 2
H24H H 0.3605 -0.2514 0.3612 0.117 Uiso 0.244(6) 1 calc R U P A 2
H24I H 0.3181 -0.3500 0.3924 0.117 Uiso 0.244(6) 1 calc R U P A 2
C25B C 0.28111(18) -0.24545(17) 0.76492(12) 0.0241(5) Uani 1 1 d . . . . .
C26B C 0.21143(19) -0.28040(18) 0.75318(14) 0.0296(6) Uani 1 1 d . . . . .
C27B C 0.0671(9) -0.2506(8) 0.6504(6) 0.080(3) Uani 0.527(8) 1 d D U P B 1
H27B H 0.1212 -0.2367 0.6205 0.096 Uiso 0.527(8) 1 calc R U P B 1
C28B C 0.0242(8) -0.1564(6) 0.6745(6) 0.088(3) Uani 0.527(8) 1 d D U P B 1
H28D H 0.0733 -0.1263 0.6932 0.132 Uiso 0.527(8) 1 calc R U P B 1
H28E H -0.0241 -0.1750 0.7071 0.132 Uiso 0.527(8) 1 calc R U P B 1
H28F H -0.0016 -0.1129 0.6372 0.132 Uiso 0.527(8) 1 calc R U P B 1
C29B C -0.0128(11) -0.2952(12) 0.6203(7) 0.099(5) Uani 0.527(8) 1 d D U P B 1
H29D H 0.0093 -0.3526 0.6083 0.148 Uiso 0.527(8) 1 calc R U P B 1
H29E H -0.0351 -0.2519 0.5816 0.148 Uiso 0.527(8) 1 calc R U P B 1
H29F H -0.0630 -0.3091 0.6520 0.148 Uiso 0.527(8) 1 calc R U P B 1
C27D C 0.0387(10) -0.2511(10) 0.6772(7) 0.080(3) Uani 0.473(8) 1 d D U P B 2
H27D H 0.0034 -0.2182 0.7069 0.096 Uiso 0.473(8) 1 calc R U P B 2
C28D C -0.0454(12) -0.2937(14) 0.6491(8) 0.099(5) Uani 0.473(8) 1 d D U P B 2
H28G H -0.0706 -0.3436 0.6824 0.148 Uiso 0.473(8) 1 calc R U P B 2
H28H H -0.0254 -0.3187 0.6115 0.148 Uiso 0.473(8) 1 calc R U P B 2
H28I H -0.0927 -0.2454 0.6359 0.148 Uiso 0.473(8) 1 calc R U P B 2
C29D C 0.0785(9) -0.1681(7) 0.6349(6) 0.088(3) Uani 0.473(8) 1 d . U P B 2
H29G H 0.1298 -0.1465 0.6571 0.132 Uiso 0.473(8) 1 calc R U P B 2
H29H H 0.0313 -0.1188 0.6253 0.132 Uiso 0.473(8) 1 calc R U P B 2
H29I H 0.1006 -0.1839 0.5944 0.132 Uiso 0.473(8) 1 calc R U P B 2
C30B C 0.1245(2) -0.4475(2) 0.72244(18) 0.0448(8) Uani 1 1 d . . . . .
H30B H 0.0646 -0.4742 0.7138 0.054 Uiso 1 1 calc R U . . .
C31B C 0.1867(3) -0.4456(4) 0.6631(2) 0.0823(15) Uani 1 1 d . . . . .
H31D H 0.2445 -0.4159 0.6690 0.123 Uiso 1 1 calc R U . . .
H31E H 0.1559 -0.4105 0.6244 0.123 Uiso 1 1 calc R U . . .
H31F H 0.1994 -0.5092 0.6578 0.123 Uiso 1 1 calc R U . . .
C32B C 0.1663(3) -0.5109(2) 0.7821(2) 0.0670(12) Uani 1 1 d . . . . .
H32D H 0.1756 -0.5734 0.7736 0.100 Uiso 1 1 calc R U . . .
H32E H 0.1246 -0.5136 0.8192 0.100 Uiso 1 1 calc R U . . .
H32F H 0.2254 -0.4865 0.7916 0.100 Uiso 1 1 calc R U . . .
C33B C 0.0299(3) -0.3367(4) 0.8142(3) 0.107(2) Uani 1 1 d . . . . .
H33B H 0.0576 -0.3912 0.8446 0.128 Uiso 1 1 calc R U . . .
C34B C -0.0681(4) -0.3665(5) 0.8060(4) 0.150(4) Uani 1 1 d . . . . .
H34D H -0.1006 -0.3756 0.8477 0.225 Uiso 1 1 calc R U . . .
H34E H -0.0666 -0.4247 0.7904 0.225 Uiso 1 1 calc R U . . .
H34F H -0.1000 -0.3184 0.7744 0.225 Uiso 1 1 calc R U . . .
C35B C 0.0366(3) -0.2619(4) 0.8488(3) 0.0900(16) Uani 1 1 d . . . . .
H35D H 0.0097 -0.2050 0.8228 0.135 Uiso 1 1 calc R U . . .
H35E H 0.1013 -0.2521 0.8570 0.135 Uiso 1 1 calc R U . . .
H35F H 0.0034 -0.2782 0.8902 0.135 Uiso 1 1 calc R U . . .
C36B C 0.59880(17) -0.05986(16) 0.81981(11) 0.0207(5) Uani 1 1 d . . . . .
C37B C 0.66979(18) -0.02706(18) 0.83201(12) 0.0247(5) Uani 1 1 d . . . . .
C38B C 0.8689(2) -0.0074(2) 0.79311(18) 0.0456(8) Uani 1 1 d . . . . .
H38B H 0.8923 -0.0719 0.8106 0.055 Uiso 1 1 calc R U . . .
C39B C 0.8330(3) -0.0087(4) 0.7270(2) 0.0756(13) Uani 1 1 d . . . . .
H39D H 0.8073 0.0526 0.7076 0.113 Uiso 1 1 calc R U . . .
H39E H 0.7850 -0.0550 0.7307 0.113 Uiso 1 1 calc R U . . .
H39F H 0.8833 -0.0244 0.6996 0.113 Uiso 1 1 calc R U . . .
C40B C 0.9521(3) 0.0543(3) 0.7900(2) 0.0679(12) Uani 1 1 d . . . . .
H40D H 1.0031 0.0283 0.7683 0.102 Uiso 1 1 calc R U . . .
H40E H 0.9701 0.0573 0.8341 0.102 Uiso 1 1 calc R U . . .
H40F H 0.9365 0.1167 0.7658 0.102 Uiso 1 1 calc R U . . .
C41B C 0.76124(19) 0.14226(19) 0.85374(15) 0.0333(6) Uani 1 1 d . . . . .
H41B H 0.8208 0.1670 0.8650 0.040 Uiso 1 1 calc R U . . .
C42B C 0.7332(2) 0.1978(2) 0.78704(17) 0.0444(8) Uani 1 1 d . . . . .
H42D H 0.6787 0.1705 0.7725 0.067 Uiso 1 1 calc R U . . .
H42E H 0.7836 0.1964 0.7560 0.067 Uiso 1 1 calc R U . . .
H42F H 0.7192 0.2622 0.7899 0.067 Uiso 1 1 calc R U . . .
C43B C 0.6908(2) 0.1561(2) 0.90510(17) 0.0460(8) Uani 1 1 d . . . . .
H43D H 0.6825 0.2225 0.9042 0.069 Uiso 1 1 calc R U . . .
H43E H 0.7125 0.1244 0.9479 0.069 Uiso 1 1 calc R U . . .
H43F H 0.6322 0.1302 0.8963 0.069 Uiso 1 1 calc R U . . .
C44B C 0.8054(2) -0.0511(2) 0.93855(15) 0.0373(7) Uani 1 1 d . . . . .
H44B H 0.7523 -0.0394 0.9665 0.045 Uiso 1 1 calc R U . . .
C45B C 0.8110(3) -0.1552(2) 0.94284(17) 0.0487(8) Uani 1 1 d . . . . .
H45D H 0.8619 -0.1700 0.9156 0.073 Uiso 1 1 calc R U . . .
H45E H 0.7533 -0.1760 0.9278 0.073 Uiso 1 1 calc R U . . .
H45F H 0.8213 -0.1868 0.9879 0.073 Uiso 1 1 calc R U . . .
C46B C 0.8902(3) -0.0174(3) 0.96716(19) 0.0560(10) Uani 1 1 d . . . . .
H46D H 0.8966 -0.0501 1.0124 0.084 Uiso 1 1 calc R U . . .
H46E H 0.8839 0.0494 0.9652 0.084 Uiso 1 1 calc R U . . .
H46F H 0.9446 -0.0299 0.9423 0.084 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
Si1A C26A 1.846(3) . ?
Si1A C30A 1.868(3) . ?
Si1A C27A 1.882(3) . ?
Si1A C33A 1.890(4) . ?
Si2A C37A 1.848(3) . ?
Si2A C41A 1.870(3) . ?
Si2A C44A 1.882(3) . ?
Si2A C38A 1.895(3) . ?
C1A C2A 1.391(4) . ?
C1A C6A 1.397(4) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.384(4) . ?
C2A C21A 1.542(4) . ?
C3A C4A 1.403(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.412(4) . ?
C4A C20A 1.469(4) 2_566 ?
C5A C6A 1.411(4) . ?
C5A C5A 1.452(5) 2_566 ?
C6A C7A 1.468(4) . ?
C7A C8A 1.410(4) . ?
C7A C20A 1.419(3) . ?
C8A C9A 1.436(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.407(4) . ?
C9A C18A 1.422(3) . ?
C10A C11A 1.413(4) . ?
C10A C25A 1.429(3) . ?
C11A C12A 1.425(4) . ?
C11A C16A 1.427(3) . ?
C12A C13A 1.356(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.422(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.348(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.426(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.409(4) . ?
C17A C18A 1.405(4) . ?
C17A C36A 1.435(3) . ?
C18A C19A 1.435(4) . ?
C19A C20A 1.411(4) . ?
C19A H19A 0.9500 . ?
C20A C4A 1.469(4) 2_566 ?
C21A C24A 1.519(6) . ?
C21A C22A 1.527(5) . ?
C21A C23A 1.536(5) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A C26A 1.202(4) . ?
C27A C29A 1.513(5) . ?
C27A C28A 1.524(5) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A C31A 1.523(5) . ?
C30A C32A 1.534(5) . ?
C30A H30A 1.0000 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A C35A 1.474(6) . ?
C33A C34A 1.493(5) . ?
C33A H33A 1.0000 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C37A 1.202(4) . ?
C38A C39A 1.520(4) . ?
C38A C40A 1.525(4) . ?
C38A H38A 1.0000 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A C42A 1.529(4) . ?
C41A C43A 1.532(4) . ?
C41A H41A 1.0000 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A C45A 1.533(5) . ?
C44A C46A 1.542(4) . ?
C44A H44A 1.0000 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
Si1B C27D 1.773(13) . ?
Si1B C26B 1.847(3) . ?
Si1B C30B 1.858(3) . ?
Si1B C33B 1.890(5) . ?
Si1B C27B 2.021(12) . ?
Si2B C37B 1.841(3) . ?
Si2B C41B 1.870(3) . ?
Si2B C38B 1.883(3) . ?
Si2B C44B 1.899(3) . ?
C1B C6B 1.385(4) . ?
C1B C2B 1.389(4) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.393(4) . ?
C2B C21B 1.533(4) . ?
C3B C4B 1.391(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.416(4) . ?
C4B C20B 1.475(4) 2_656 ?
C5B C6B 1.420(4) . ?
C5B C5B 1.450(5) 2_656 ?
C6B C7B 1.468(4) . ?
C7B C8B 1.393(4) . ?
C7B C20B 1.427(4) . ?
C8B C9B 1.422(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.414(3) . ?
C9B C18B 1.419(3) . ?
C10B C11B 1.414(3) . ?
C10B C25B 1.430(4) . ?
C11B C16B 1.423(4) . ?
C11B C12B 1.430(3) . ?
C12B C13B 1.355(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.415(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.356(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.424(3) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.417(3) . ?
C17B C18B 1.419(3) . ?
C17B C36B 1.423(3) . ?
C18B C19B 1.420(3) . ?
C19B C20B 1.385(4) . ?
C19B H19B 0.9500 . ?
C20B C4B 1.475(4) 2_656 ?
C21B C23D 1.394(17) . ?
C21B C22D 1.47(2) . ?
C21B C22B 1.495(5) . ?
C21B C23B 1.507(6) . ?
C21B C24B 1.574(7) . ?
C21B C24D 1.63(2) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C22D H22G 0.9800 . ?
C22D H22H 0.9800 . ?
C22D H22I 0.9800 . ?
C23D H23G 0.9800 . ?
C23D H23H 0.9800 . ?
C23D H23I 0.9800 . ?
C24D H24G 0.9800 . ?
C24D H24H 0.9800 . ?
C24D H24I 0.9800 . ?
C25B C26B 1.201(4) . ?
C27B C29B 1.556(10) . ?
C27B C28B 1.681(14) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C27D C29D 1.481(17) . ?
C27D C28D 1.568(11) . ?
C27D H27D 1.0000 . ?
C28D H28G 0.9800 . ?
C28D H28H 0.9800 . ?
C28D H28I 0.9800 . ?
C29D H29G 0.9800 . ?
C29D H29H 0.9800 . ?
C29D H29I 0.9800 . ?
C30B C32B 1.528(5) . ?
C30B C31B 1.531(5) . ?
C30B H30B 1.0000 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B C35B 1.450(6) . ?
C33B C34B 1.526(7) . ?
C33B H33B 1.0000 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B C37B 1.205(4) . ?
C38B C39B 1.501(5) . ?
C38B C40B 1.524(5) . ?
C38B H38B 1.0000 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B C43B 1.523(4) . ?
C41B C42B 1.531(4) . ?
C41B H41B 1.0000 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B C46B 1.519(4) . ?
C44B C45B 1.520(4) . ?
C44B H44B 1.0000 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 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
C26A Si1A C30A 106.90(13) . . ?
C26A Si1A C27A 105.30(13) . . ?
C30A Si1A C27A 111.34(15) . . ?
C26A Si1A C33A 107.49(14) . . ?
C30A Si1A C33A 113.83(17) . . ?
C27A Si1A C33A 111.43(17) . . ?
C37A Si2A C41A 106.73(12) . . ?
C37A Si2A C44A 105.37(12) . . ?
C41A Si2A C44A 111.28(14) . . ?
C37A Si2A C38A 106.60(12) . . ?
C41A Si2A C38A 110.96(14) . . ?
C44A Si2A C38A 115.27(14) . . ?
C2A C1A C6A 122.6(3) . . ?
C2A C1A H1A 118.7 . . ?
C6A C1A H1A 118.7 . . ?
C3A C2A C1A 117.6(3) . . ?
C3A C2A C21A 122.7(3) . . ?
C1A C2A C21A 119.7(3) . . ?
C2A C3A C4A 122.4(3) . . ?
C2A C3A H3A 118.8 . . ?
C4A C3A H3A 118.8 . . ?
C3A C4A C5A 118.9(3) . . ?
C3A C4A C20A 121.0(2) . 2_566 ?
C5A C4A C20A 120.1(2) . 2_566 ?
C6A C5A C4A 119.5(2) . . ?
C6A C5A C5A 120.4(3) . 2_566 ?
C4A C5A C5A 120.1(3) . 2_566 ?
C1A C6A C5A 118.9(2) . . ?
C1A C6A C7A 121.2(3) . . ?
C5A C6A C7A 119.9(2) . . ?
C8A C7A C20A 119.7(2) . . ?
C8A C7A C6A 120.4(2) . . ?
C20A C7A C6A 119.8(2) . . ?
C7A C8A C9A 121.2(2) . . ?
C7A C8A H8A 119.4 . . ?
C9A C8A H8A 119.4 . . ?
C10A C9A C18A 119.9(2) . . ?
C10A C9A C8A 121.1(2) . . ?
C18A C9A C8A 119.1(2) . . ?
C9A C10A C11A 120.7(2) . . ?
C9A C10A C25A 119.4(2) . . ?
C11A C10A C25A 119.8(2) . . ?
C10A C11A C12A 122.0(2) . . ?
C10A C11A C16A 119.3(2) . . ?
C12A C11A C16A 118.7(2) . . ?
C13A C12A C11A 120.9(3) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C12A C13A C14A 120.1(3) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A H13A 119.9 . . ?
C15A C14A C13A 120.7(3) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C14A C15A C16A 121.0(3) . . ?
C14A C15A H15A 119.5 . . ?
C16A C15A H15A 119.5 . . ?
C17A C16A C15A 121.9(2) . . ?
C17A C16A C11A 119.7(2) . . ?
C15A C16A C11A 118.4(3) . . ?
C18A C17A C16A 120.9(2) . . ?
C18A C17A C36A 120.3(2) . . ?
C16A C17A C36A 118.8(2) . . ?
C17A C18A C9A 119.6(2) . . ?
C17A C18A C19A 121.4(2) . . ?
C9A C18A C19A 119.0(2) . . ?
C20A C19A C18A 121.3(2) . . ?
C20A C19A H19A 119.4 . . ?
C18A C19A H19A 119.4 . . ?
C19A C20A C7A 119.6(2) . . ?
C19A C20A C4A 120.8(2) . 2_566 ?
C7A C20A C4A 119.6(2) . 2_566 ?
C24A C21A C22A 109.0(3) . . ?
C24A C21A C23A 109.5(3) . . ?
C22A C21A C23A 107.8(3) . . ?
C24A C21A C2A 108.3(3) . . ?
C22A C21A C2A 112.2(3) . . ?
C23A C21A C2A 109.9(3) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C26A C25A C10A 178.4(3) . . ?
C25A C26A Si1A 175.9(3) . . ?
C29A C27A C28A 110.6(4) . . ?
C29A C27A Si1A 113.7(3) . . ?
C28A C27A Si1A 112.0(3) . . ?
C29A C27A H27A 106.7 . . ?
C28A C27A H27A 106.7 . . ?
Si1A C27A H27A 106.7 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C31A C30A C32A 111.6(3) . . ?
C31A C30A Si1A 111.9(2) . . ?
C32A C30A Si1A 111.2(2) . . ?
C31A C30A H30A 107.3 . . ?
C32A C30A H30A 107.3 . . ?
Si1A C30A H30A 107.3 . . ?
C30A C31A H31A 109.5 . . ?
C30A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C30A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C30A C32A H32A 109.5 . . ?
C30A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C30A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C35A C33A C34A 115.5(4) . . ?
C35A C33A Si1A 117.2(3) . . ?
C34A C33A Si1A 113.6(3) . . ?
C35A C33A H33A 102.5 . . ?
C34A C33A H33A 102.5 . . ?
Si1A C33A H33A 102.5 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C37A C36A C17A 177.4(3) . . ?
C36A C37A Si2A 176.5(3) . . ?
C39A C38A C40A 110.9(3) . . ?
C39A C38A Si2A 114.3(2) . . ?
C40A C38A Si2A 113.5(2) . . ?
C39A C38A H38A 105.8 . . ?
C40A C38A H38A 105.8 . . ?
Si2A C38A H38A 105.8 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38A C40A H40A 109.5 . . ?
C38A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C38A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C42A C41A C43A 111.1(3) . . ?
C42A C41A Si2A 111.6(2) . . ?
C43A C41A Si2A 111.7(2) . . ?
C42A C41A H41A 107.4 . . ?
C43A C41A H41A 107.4 . . ?
Si2A C41A H41A 107.4 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C45A C44A C46A 110.8(3) . . ?
C45A C44A Si2A 113.2(2) . . ?
C46A C44A Si2A 113.9(2) . . ?
C45A C44A H44A 106.0 . . ?
C46A C44A H44A 106.0 . . ?
Si2A C44A H44A 106.0 . . ?
C44A C45A H45A 109.5 . . ?
C44A C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C44A C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C44A C46A H46A 109.5 . . ?
C44A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C44A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C27D Si1B C26B 110.7(4) . . ?
C27D Si1B C30B 117.0(5) . . ?
C26B Si1B C30B 107.50(14) . . ?
C27D Si1B C33B 105.0(6) . . ?
C26B Si1B C33B 105.92(18) . . ?
C30B Si1B C33B 110.3(2) . . ?
C26B Si1B C27B 101.8(4) . . ?
C30B Si1B C27B 105.4(4) . . ?
C33B Si1B C27B 124.7(5) . . ?
C37B Si2B C41B 106.74(12) . . ?
C37B Si2B C38B 107.70(13) . . ?
C41B Si2B C38B 114.18(15) . . ?
C37B Si2B C44B 105.43(13) . . ?
C41B Si2B C44B 110.41(13) . . ?
C38B Si2B C44B 111.83(15) . . ?
C6B C1B C2B 123.2(3) . . ?
C6B C1B H1B 118.4 . . ?
C2B C1B H1B 118.4 . . ?
C1B C2B C3B 116.8(3) . . ?
C1B C2B C21B 120.7(3) . . ?
C3B C2B C21B 122.6(3) . . ?
C4B C3B C2B 122.8(3) . . ?
C4B C3B H3B 118.6 . . ?
C2B C3B H3B 118.6 . . ?
C3B C4B C5B 119.4(2) . . ?
C3B C4B C20B 121.6(2) . 2_656 ?
C5B C4B C20B 119.0(2) . 2_656 ?
C4B C5B C6B 118.4(2) . . ?
C4B C5B C5B 120.9(3) . 2_656 ?
C6B C5B C5B 120.6(3) . 2_656 ?
C1B C6B C5B 119.2(2) . . ?
C1B C6B C7B 121.7(3) . . ?
C5B C6B C7B 119.0(2) . . ?
C8B C7B C20B 119.3(2) . . ?
C8B C7B C6B 120.6(2) . . ?
C20B C7B C6B 120.1(2) . . ?
C7B C8B C9B 121.6(2) . . ?
C7B C8B H8B 119.2 . . ?
C9B C8B H8B 119.2 . . ?
C10B C9B C18B 120.2(2) . . ?
C10B C9B C8B 121.2(2) . . ?
C18B C9B C8B 118.5(2) . . ?
C11B C10B C9B 120.1(2) . . ?
C11B C10B C25B 120.0(2) . . ?
C9B C10B C25B 119.8(2) . . ?
C10B C11B C16B 119.9(2) . . ?
C10B C11B C12B 121.6(2) . . ?
C16B C11B C12B 118.5(2) . . ?
C13B C12B C11B 120.6(2) . . ?
C13B C12B H12B 119.7 . . ?
C11B C12B H12B 119.7 . . ?
C12B C13B C14B 120.8(3) . . ?
C12B C13B H13B 119.6 . . ?
C14B C13B H13B 119.6 . . ?
C15B C14B C13B 120.4(2) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 120.7(3) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C17B C16B C11B 119.8(2) . . ?
C17B C16B C15B 121.1(2) . . ?
C11B C16B C15B 119.0(2) . . ?
C16B C17B C18B 120.2(2) . . ?
C16B C17B C36B 119.7(2) . . ?
C18B C17B C36B 120.1(2) . . ?
C9B C18B C17B 119.6(2) . . ?
C9B C18B C19B 118.9(2) . . ?
C17B C18B C19B 121.5(2) . . ?
C20B C19B C18B 121.9(2) . . ?
C20B C19B H19B 119.0 . . ?
C18B C19B H19B 119.0 . . ?
C19B C20B C7B 118.9(2) . . ?
C19B C20B C4B 121.5(2) . 2_656 ?
C7B C20B C4B 119.6(2) . 2_656 ?
C23D C21B C22D 113.3(14) . . ?
C22B C21B C23B 109.8(4) . . ?
C23D C21B C2B 110.2(7) . . ?
C22D C21B C2B 113.4(8) . . ?
C22B C21B C2B 113.9(3) . . ?
C23B C21B C2B 110.7(3) . . ?
C22B C21B C24B 107.8(5) . . ?
C23B C21B C24B 106.4(4) . . ?
C2B C21B C24B 107.9(3) . . ?
C23D C21B C24D 111.8(12) . . ?
C22D C21B C24D 102.8(14) . . ?
C2B C21B C24D 104.8(6) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21B C22D H22G 109.5 . . ?
C21B C22D H22H 109.5 . . ?
H22G C22D H22H 109.5 . . ?
C21B C22D H22I 109.5 . . ?
H22G C22D H22I 109.5 . . ?
H22H C22D H22I 109.5 . . ?
C21B C23D H23G 109.5 . . ?
C21B C23D H23H 109.5 . . ?
H23G C23D H23H 109.5 . . ?
C21B C23D H23I 109.5 . . ?
H23G C23D H23I 109.5 . . ?
H23H C23D H23I 109.5 . . ?
C21B C24D H24G 109.5 . . ?
C21B C24D H24H 109.5 . . ?
H24G C24D H24H 109.5 . . ?
C21B C24D H24I 109.5 . . ?
H24G C24D H24I 109.5 . . ?
H24H C24D H24I 109.5 . . ?
C26B C25B C10B 177.4(3) . . ?
C25B C26B Si1B 176.7(3) . . ?
C29B C27B C28B 107.6(10) . . ?
C29B C27B Si1B 110.1(9) . . ?
C28B C27B Si1B 99.5(7) . . ?
C29B C27B H27B 112.9 . . ?
C28B C27B H27B 112.9 . . ?
Si1B C27B H27B 112.9 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C29D C27D C28D 116.0(11) . . ?
C29D C27D Si1B 124.4(10) . . ?
C28D C27D Si1B 114.8(11) . . ?
C29D C27D H27D 97.3 . . ?
C28D C27D H27D 97.3 . . ?
Si1B C27D H27D 97.3 . . ?
C27D C28D H28G 109.5 . . ?
C27D C28D H28H 109.5 . . ?
H28G C28D H28H 109.5 . . ?
C27D C28D H28I 109.5 . . ?
H28G C28D H28I 109.5 . . ?
H28H C28D H28I 109.5 . . ?
C27D C29D H29G 109.5 . . ?
C27D C29D H29H 109.5 . . ?
H29G C29D H29H 109.5 . . ?
C27D C29D H29I 109.5 . . ?
H29G C29D H29I 109.5 . . ?
H29H C29D H29I 109.5 . . ?
C32B C30B C31B 110.4(4) . . ?
C32B C30B Si1B 111.0(3) . . ?
C31B C30B Si1B 112.1(3) . . ?
C32B C30B H30B 107.7 . . ?
C31B C30B H30B 107.7 . . ?
Si1B C30B H30B 107.7 . . ?
C30B C31B H31D 109.5 . . ?
C30B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C30B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C30B C32B H32D 109.5 . . ?
C30B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C30B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C35B C33B C34B 114.3(4) . . ?
C35B C33B Si1B 118.0(4) . . ?
C34B C33B Si1B 111.9(5) . . ?
C35B C33B H33B 103.5 . . ?
C34B C33B H33B 103.5 . . ?
Si1B C33B H33B 103.5 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37B C36B C17B 176.6(2) . . ?
C36B C37B Si2B 176.7(2) . . ?
C39B C38B C40B 112.1(3) . . ?
C39B C38B Si2B 115.2(3) . . ?
C40B C38B Si2B 112.3(2) . . ?
C39B C38B H38B 105.4 . . ?
C40B C38B H38B 105.4 . . ?
Si2B C38B H38B 105.4 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38B C40B H40D 109.5 . . ?
C38B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C43B C41B C42B 110.6(3) . . ?
C43B C41B Si2B 111.3(2) . . ?
C42B C41B Si2B 111.9(2) . . ?
C43B C41B H41B 107.6 . . ?
C42B C41B H41B 107.6 . . ?
Si2B C41B H41B 107.6 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C46B C44B C45B 111.1(3) . . ?
C46B C44B Si2B 112.8(2) . . ?
C45B C44B Si2B 112.8(2) . . ?
C46B C44B H44B 106.5 . . ?
C45B C44B H44B 106.5 . . ?
Si2B C44B H44B 106.5 . . ?
C44B C45B H45D 109.5 . . ?
C44B C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C44B C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C44B C46B H46D 109.5 . . ?
C44B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C44B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 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
C6A C1A C2A C3A 1.3(5) . . . . ?
C6A C1A C2A C21A -179.4(3) . . . . ?
C1A C2A C3A C4A 0.8(5) . . . . ?
C21A C2A C3A C4A -178.4(3) . . . . ?
C2A C3A C4A C5A -1.9(4) . . . . ?
C2A C3A C4A C20A 177.2(3) . . . 2_566 ?
C3A C4A C5A C6A 1.0(4) . . . . ?
C20A C4A C5A C6A -178.1(2) 2_566 . . . ?
C3A C4A C5A C5A -178.5(3) . . . 2_566 ?
C20A C4A C5A C5A 2.4(5) 2_566 . . 2_566 ?
C2A C1A C6A C5A -2.2(4) . . . . ?
C2A C1A C6A C7A 176.4(3) . . . . ?
C4A C5A C6A C1A 1.0(4) . . . . ?
C5A C5A C6A C1A -179.5(3) 2_566 . . . ?
C4A C5A C6A C7A -177.7(2) . . . . ?
C5A C5A C6A C7A 1.8(5) 2_566 . . . ?
C1A C6A C7A C8A -3.8(4) . . . . ?
C5A C6A C7A C8A 174.8(3) . . . . ?
C1A C6A C7A C20A 179.1(3) . . . . ?
C5A C6A C7A C20A -2.2(4) . . . . ?
C20A C7A C8A C9A 2.1(4) . . . . ?
C6A C7A C8A C9A -174.9(2) . . . . ?
C7A C8A C9A C10A 174.9(2) . . . . ?
C7A C8A C9A C18A -2.8(4) . . . . ?
C18A C9A C10A C11A -0.4(4) . . . . ?
C8A C9A C10A C11A -178.1(2) . . . . ?
C18A C9A C10A C25A -178.2(2) . . . . ?
C8A C9A C10A C25A 4.1(4) . . . . ?
C9A C10A C11A C12A 180.0(3) . . . . ?
C25A C10A C11A C12A -2.3(4) . . . . ?
C9A C10A C11A C16A 0.0(4) . . . . ?
C25A C10A C11A C16A 177.7(2) . . . . ?
C10A C11A C12A C13A 178.1(3) . . . . ?
C16A C11A C12A C13A -1.9(5) . . . . ?
C11A C12A C13A C14A 0.9(5) . . . . ?
C12A C13A C14A C15A 0.2(6) . . . . ?
C13A C14A C15A C16A -0.3(6) . . . . ?
C14A C15A C16A C17A -179.2(3) . . . . ?
C14A C15A C16A C11A -0.6(5) . . . . ?
C10A C11A C16A C17A 0.3(4) . . . . ?
C12A C11A C16A C17A -179.7(3) . . . . ?
C10A C11A C16A C15A -178.3(3) . . . . ?
C12A C11A C16A C15A 1.7(4) . . . . ?
C15A C16A C17A C18A 178.4(3) . . . . ?
C11A C16A C17A C18A -0.2(4) . . . . ?
C15A C16A C17A C36A -3.6(4) . . . . ?
C11A C16A C17A C36A 177.8(2) . . . . ?
C16A C17A C18A C9A -0.2(4) . . . . ?
C36A C17A C18A C9A -178.2(2) . . . . ?
C16A C17A C18A C19A 178.1(2) . . . . ?
C36A C17A C18A C19A 0.1(4) . . . . ?
C10A C9A C18A C17A 0.5(4) . . . . ?
C8A C9A C18A C17A 178.3(2) . . . . ?
C10A C9A C18A C19A -177.9(2) . . . . ?
C8A C9A C18A C19A -0.1(4) . . . . ?
C17A C18A C19A C20A -174.6(2) . . . . ?
C9A C18A C19A C20A 3.7(4) . . . . ?
C18A C19A C20A C7A -4.5(4) . . . . ?
C18A C19A C20A C4A 173.7(2) . . . 2_566 ?
C8A C7A C20A C19A 1.5(4) . . . . ?
C6A C7A C20A C19A 178.5(2) . . . . ?
C8A C7A C20A C4A -176.7(2) . . . 2_566 ?
C6A C7A C20A C4A 0.3(4) . . . 2_566 ?
C3A C2A C21A C24A 114.0(4) . . . . ?
C1A C2A C21A C24A -65.2(4) . . . . ?
C3A C2A C21A C22A -6.4(5) . . . . ?
C1A C2A C21A C22A 174.4(3) . . . . ?
C3A C2A C21A C23A -126.4(3) . . . . ?
C1A C2A C21A C23A 54.4(4) . . . . ?
C26A Si1A C27A C29A 179.1(4) . . . . ?
C30A Si1A C27A C29A -65.4(4) . . . . ?
C33A Si1A C27A C29A 62.8(4) . . . . ?
C26A Si1A C27A C28A 52.8(3) . . . . ?
C30A Si1A C27A C28A 168.3(3) . . . . ?
C33A Si1A C27A C28A -63.5(3) . . . . ?
C26A Si1A C30A C31A 67.2(3) . . . . ?
C27A Si1A C30A C31A -47.3(3) . . . . ?
C33A Si1A C30A C31A -174.2(2) . . . . ?
C26A Si1A C30A C32A -58.3(3) . . . . ?
C27A Si1A C30A C32A -172.8(2) . . . . ?
C33A Si1A C30A C32A 60.2(3) . . . . ?
C26A Si1A C33A C35A 26.4(4) . . . . ?
C30A Si1A C33A C35A -91.8(4) . . . . ?
C27A Si1A C33A C35A 141.3(3) . . . . ?
C26A Si1A C33A C34A 165.2(3) . . . . ?
C30A Si1A C33A C34A 47.0(4) . . . . ?
C27A Si1A C33A C34A -79.9(4) . . . . ?
C37A Si2A C38A C39A 34.9(3) . . . . ?
C41A Si2A C38A C39A 150.7(2) . . . . ?
C44A Si2A C38A C39A -81.7(2) . . . . ?
C37A Si2A C38A C40A 163.3(2) . . . . ?
C41A Si2A C38A C40A -80.8(3) . . . . ?
C44A Si2A C38A C40A 46.8(3) . . . . ?
C37A Si2A C41A C42A 59.1(2) . . . . ?
C44A Si2A C41A C42A 173.5(2) . . . . ?
C38A Si2A C41A C42A -56.7(2) . . . . ?
C37A Si2A C41A C43A -65.9(2) . . . . ?
C44A Si2A C41A C43A 48.5(2) . . . . ?
C38A Si2A C41A C43A 178.3(2) . . . . ?
C37A Si2A C44A C45A -66.2(3) . . . . ?
C41A Si2A C44A C45A 178.5(2) . . . . ?
C38A Si2A C44A C45A 51.0(3) . . . . ?
C37A Si2A C44A C46A 166.0(2) . . . . ?
C41A Si2A C44A C46A 50.7(3) . . . . ?
C38A Si2A C44A C46A -76.8(3) . . . . ?
C6B C1B C2B C3B -1.7(5) . . . . ?
C6B C1B C2B C21B 178.1(3) . . . . ?
C1B C2B C3B C4B 1.5(5) . . . . ?
C21B C2B C3B C4B -178.3(3) . . . . ?
C2B C3B C4B C5B 1.8(5) . . . . ?
C2B C3B C4B C20B 179.8(3) . . . 2_656 ?
C3B C4B C5B C6B -4.9(4) . . . . ?
C20B C4B C5B C6B 177.1(3) 2_656 . . . ?
C3B C4B C5B C5B 175.7(3) . . . 2_656 ?
C20B C4B C5B C5B -2.3(5) 2_656 . . 2_656 ?
C2B C1B C6B C5B -1.4(5) . . . . ?
C2B C1B C6B C7B -179.2(3) . . . . ?
C4B C5B C6B C1B 4.6(4) . . . . ?
C5B C5B C6B C1B -176.0(3) 2_656 . . . ?
C4B C5B C6B C7B -177.5(3) . . . . ?
C5B C5B C6B C7B 1.9(5) 2_656 . . . ?
C1B C6B C7B C8B -8.8(4) . . . . ?
C5B C6B C7B C8B 173.4(3) . . . . ?
C1B C6B C7B C20B 170.3(3) . . . . ?
C5B C6B C7B C20B -7.5(4) . . . . ?
C20B C7B C8B C9B -6.1(4) . . . . ?
C6B C7B C8B C9B 173.0(2) . . . . ?
C7B C8B C9B C10B 179.7(2) . . . . ?
C7B C8B C9B C18B -2.3(4) . . . . ?
C18B C9B C10B C11B -2.7(3) . . . . ?
C8B C9B C10B C11B 175.4(2) . . . . ?
C18B C9B C10B C25B 175.5(2) . . . . ?
C8B C9B C10B C25B -6.5(3) . . . . ?
C9B C10B C11B C16B -0.1(3) . . . . ?
C25B C10B C11B C16B -178.3(2) . . . . ?
C9B C10B C11B C12B -179.4(2) . . . . ?
C25B C10B C11B C12B 2.4(3) . . . . ?
C10B C11B C12B C13B 179.3(2) . . . . ?
C16B C11B C12B C13B 0.0(4) . . . . ?
C11B C12B C13B C14B 0.0(4) . . . . ?
C12B C13B C14B C15B -0.3(4) . . . . ?
C13B C14B C15B C16B 0.7(4) . . . . ?
C10B C11B C16B C17B 1.5(3) . . . . ?
C12B C11B C16B C17B -179.2(2) . . . . ?
C10B C11B C16B C15B -178.9(2) . . . . ?
C12B C11B C16B C15B 0.4(3) . . . . ?
C14B C15B C16B C17B 178.9(2) . . . . ?
C14B C15B C16B C11B -0.7(3) . . . . ?
C11B C16B C17B C18B 0.0(3) . . . . ?
C15B C16B C17B C18B -179.6(2) . . . . ?
C11B C16B C17B C36B -177.2(2) . . . . ?
C15B C16B C17B C36B 3.2(3) . . . . ?
C10B C9B C18B C17B 4.1(3) . . . . ?
C8B C9B C18B C17B -174.0(2) . . . . ?
C10B C9B C18B C19B -175.1(2) . . . . ?
C8B C9B C18B C19B 6.8(3) . . . . ?
C16B C17B C18B C9B -2.8(3) . . . . ?
C36B C17B C18B C9B 174.4(2) . . . . ?
C16B C17B C18B C19B 176.4(2) . . . . ?
C36B C17B C18B C19B -6.4(3) . . . . ?
C9B C18B C19B C20B -3.1(4) . . . . ?
C17B C18B C19B C20B 177.7(2) . . . . ?
C18B C19B C20B C7B -5.2(4) . . . . ?
C18B C19B C20B C4B 175.0(2) . . . 2_656 ?
C8B C7B C20B C19B 9.7(4) . . . . ?
C6B C7B C20B C19B -169.4(3) . . . . ?
C8B C7B C20B C4B -170.4(3) . . . 2_656 ?
C6B C7B C20B C4B 10.5(4) . . . 2_656 ?
C1B C2B C21B C23D 109.2(11) . . . . ?
C3B C2B C21B C23D -71.0(11) . . . . ?
C1B C2B C21B C22D -19.0(14) . . . . ?
C3B C2B C21B C22D 160.8(14) . . . . ?
C1B C2B C21B C22B -176.7(5) . . . . ?
C3B C2B C21B C22B 3.1(6) . . . . ?
C1B C2B C21B C23B -52.5(5) . . . . ?
C3B C2B C21B C23B 127.3(5) . . . . ?
C1B C2B C21B C24B 63.6(5) . . . . ?
C3B C2B C21B C24B -116.6(4) . . . . ?
C1B C2B C21B C24D -130.3(10) . . . . ?
C3B C2B C21B C24D 49.5(10) . . . . ?
C26B Si1B C27D C29D 12.8(18) . . . . ?
C30B Si1B C27D C29D -110.8(14) . . . . ?
C33B Si1B C27D C29D 126.6(15) . . . . ?
C27B Si1B C27D C29D -53.1(18) . . . . ?
C26B Si1B C27D C28D 167.0(11) . . . . ?
C30B Si1B C27D C28D 43.5(14) . . . . ?
C33B Si1B C27D C28D -79.1(13) . . . . ?
C27B Si1B C27D C28D 101(3) . . . . ?
C27D Si1B C30B C32B -172.3(6) . . . . ?
C26B Si1B C30B C32B 62.5(3) . . . . ?
C33B Si1B C30B C32B -52.5(3) . . . . ?
C27B Si1B C30B C32B 170.5(5) . . . . ?
C27D Si1B C30B C31B 63.8(6) . . . . ?
C26B Si1B C30B C31B -61.4(3) . . . . ?
C33B Si1B C30B C31B -176.5(3) . . . . ?
C27B Si1B C30B C31B 46.5(5) . . . . ?
C27D Si1B C33B C35B -79.0(7) . . . . ?
C26B Si1B C33B C35B 38.2(6) . . . . ?
C30B Si1B C33B C35B 154.2(5) . . . . ?
C27B Si1B C33B C35B -78.9(7) . . . . ?
C27D Si1B C33B C34B 56.6(7) . . . . ?
C26B Si1B C33B C34B 173.8(4) . . . . ?
C30B Si1B C33B C34B -70.2(5) . . . . ?
C27B Si1B C33B C34B 56.7(6) . . . . ?
C37B Si2B C38B C39B 29.3(3) . . . . ?
C41B Si2B C38B C39B -89.1(3) . . . . ?
C44B Si2B C38B C39B 144.7(3) . . . . ?
C37B Si2B C38B C40B 159.2(3) . . . . ?
C41B Si2B C38B C40B 40.9(3) . . . . ?
C44B Si2B C38B C40B -85.4(3) . . . . ?
C37B Si2B C41B C43B 62.9(2) . . . . ?
C38B Si2B C41B C43B -178.3(2) . . . . ?
C44B Si2B C41B C43B -51.2(2) . . . . ?
C37B Si2B C41B C42B -61.4(2) . . . . ?
C38B Si2B C41B C42B 57.4(3) . . . . ?
C44B Si2B C41B C42B -175.5(2) . . . . ?
C37B Si2B C44B C46B -174.4(2) . . . . ?
C41B Si2B C44B C46B -59.4(3) . . . . ?
C38B Si2B C44B C46B 68.9(3) . . . . ?
C37B Si2B C44B C45B 58.8(3) . . . . ?
C41B Si2B C44B C45B 173.7(2) . . . . ?
C38B Si2B C44B C45B -58.0(3) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_k16017
_database_code_depnum_ccdc_archive 'CCDC 2097809'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2014). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2021-11-17 downloaded from the CCDC.
;

_audit_creation_method           'SHELXL-2014/7 and CIFFIX'

_shelx_SHELXL_version_number     2014/7

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H72 Si2'
_chemical_formula_sum            'C58 H72 Si2'
_chemical_formula_weight         825.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.9878(3)
_cell_length_b                   15.6311(3)
_cell_length_c                   13.3672(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.4369(10)
_cell_angle_gamma                90
_cell_volume                     2429.94(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    5785
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.450
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed-tube'
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans at fixed χ = 55°'
_diffrn_detector_area_resol_mean 9.1
_diffrn_reflns_number            45385
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.701
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000

_reflns_number_total             11126
_reflns_number_gt                9543
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999
_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. 
;

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 2006)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 2006)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
Flack 'x' determined using 4093 quotients [(I+)-(I-)]/[(I+)+(I-)] 
[Parsons, Flack and Wagner (2013)]. 
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11126
_refine_ls_number_parameters     559
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.11091(6) 0.71963(4) -0.06831(6) 0.02170(16) Uani 1 1 d . . . . .
C1 C 0.3989(2) 0.46004(15) 0.2550(2) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.3788(2) 0.49977(16) 0.1526(2) 0.0203(5) Uani 1 1 d . . . . .
Si2 Si 0.69844(6) 0.28013(5) 0.40195(6) 0.02231(16) Uani 1 1 d . . . . .
C4 C 0.4395(2) 0.53106(18) 0.0087(2) 0.0267(6) Uani 1 1 d . . . . .
H4 H 0.4937 0.5252 -0.0206 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4583(2) 0.49136(17) 0.1059(2) 0.0244(5) Uani 1 1 d . . . . .
H3 H 0.5254 0.4575 0.1434 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3391(2) 0.58114(18) -0.0490(2) 0.0280(6) Uani 1 1 d . . . . .
H5 H 0.3265 0.6087 -0.1168 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2605(2) 0.59017(17) -0.0080(2) 0.0232(5) Uani 1 1 d . . . . .
H6 H 0.1934 0.6235 -0.0482 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1979(2) 0.55970(15) 0.1393(2) 0.0199(5) Uani 1 1 d . . . . .
C7 C 0.2774(2) 0.55031(16) 0.0943(2) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.2199(2) 0.52323(16) 0.2437(2) 0.0198(5) Uani 1 1 d . . . . .
C10 C 0.1432(2) 0.53335(15) 0.2921(2) 0.0204(5) Uani 1 1 d . . . . .
H10 H 0.0729 0.5630 0.2511 0.024 Uiso 1 1 calc R U . . .
C11 C 0.1671(2) 0.50142(15) 0.3975(2) 0.0196(5) Uani 1 1 d . . . . .
C12 C 0.0871(2) 0.51412(15) 0.4471(2) 0.0190(5) Uani 1 1 d . . . . .
C13 C -0.0174(2) 0.55821(15) 0.3919(2) 0.0207(5) Uani 1 1 d . . . . .
H13 H -0.0387 0.5786 0.3183 0.025 Uiso 1 1 calc R U . . .
C14 C -0.0914(2) 0.57348(16) 0.4403(2) 0.0220(5) Uani 1 1 d . . . . .
C15 C -0.0592(2) 0.54214(17) 0.5474(2) 0.0228(5) Uani 1 1 d . . . . .
H15 H -0.1082 0.5516 0.5820 0.027 Uiso 1 1 calc R U . . .
C16 C 0.0434(2) 0.49702(16) 0.6058(2) 0.0226(5) Uani 1 1 d . . . . .
C17 C 0.0753(2) 0.46626(18) 0.7169(2) 0.0261(6) Uani 1 1 d . . . . .
H17 H 0.0240 0.4740 0.7493 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1767(2) 0.42662(18) 0.7761(2) 0.0270(6) Uani 1 1 d . . . . .
H18 H 0.1953 0.4065 0.8493 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2566(2) 0.41443(16) 0.7305(2) 0.0222(5) Uani 1 1 d . . . . .
C20 C 0.3644(2) 0.37750(16) 0.7946(2) 0.0238(5) Uani 1 1 d . . . . .
H20 H 0.3834 0.3594 0.8686 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4442(2) 0.36659(15) 0.7534(2) 0.0215(5) Uani 1 1 d . . . . .
C22 C 0.4122(2) 0.39150(16) 0.6426(2) 0.0217(5) Uani 1 1 d . . . . .
H22 H 0.4654 0.3831 0.6125 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3061(2) 0.42790(16) 0.5749(2) 0.0199(5) Uani 1 1 d . . . . .
C24 C 0.2739(2) 0.45644(15) 0.4597(2) 0.0185(5) Uani 1 1 d . . . . .
C25 C 0.3464(2) 0.44230(15) 0.4102(2) 0.0202(5) Uani 1 1 d . . . . .
H25 H 0.4147 0.4101 0.4499 0.024 Uiso 1 1 calc R U . . .
C26 C 0.3225(2) 0.47408(15) 0.3028(2) 0.0191(5) Uani 1 1 d . . . . .
C27 C 0.1184(2) 0.48320(15) 0.5566(2) 0.0192(5) Uani 1 1 d . . . . .
C28 C 0.2267(2) 0.44126(16) 0.6198(2) 0.0193(5) Uani 1 1 d . . . . .
C29 C 0.4942(2) 0.40361(16) 0.3071(2) 0.0215(5) Uani 1 1 d . . . . .
C30 C 0.5740(2) 0.35343(17) 0.3474(2) 0.0233(5) Uani 1 1 d . . . . .
C31 C 0.6451(2) 0.17119(17) 0.4170(2) 0.0250(5) Uani 1 1 d . . . . .
H31 H 0.7133 0.1322 0.4485 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5607(2) 0.13417(19) 0.3043(2) 0.0324(6) Uani 1 1 d . . . . .
H32A H 0.4908 0.1691 0.2728 0.049 Uiso 1 1 calc R U . . .
H32B H 0.5411 0.0754 0.3147 0.049 Uiso 1 1 calc R U . . .
H32C H 0.5962 0.1343 0.2531 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5913(2) 0.17117(19) 0.4992(2) 0.0314(6) Uani 1 1 d . . . . .
H33A H 0.5281 0.2126 0.4741 0.047 Uiso 1 1 calc R U . . .
H33B H 0.6499 0.1870 0.5739 0.047 Uiso 1 1 calc R U . . .
H33C H 0.5618 0.1139 0.5017 0.047 Uiso 1 1 calc R U . . .
C34 C 0.8087(2) 0.32593(17) 0.5382(2) 0.0263(6) Uani 1 1 d . . . . .
H34 H 0.8538 0.3693 0.5191 0.032 Uiso 1 1 calc R U . . .
C35 C 0.7560(2) 0.37287(18) 0.6059(2) 0.0322(6) Uani 1 1 d . . . . .
H35A H 0.7091 0.4209 0.5620 0.048 Uiso 1 1 calc R U . . .
H35B H 0.8177 0.3944 0.6757 0.048 Uiso 1 1 calc R U . . .
H35C H 0.7077 0.3331 0.6230 0.048 Uiso 1 1 calc R U . . .
C36 C 0.8946(2) 0.25837(19) 0.6118(3) 0.0355(7) Uani 1 1 d . . . . .
H36A H 0.8542 0.2158 0.6351 0.053 Uiso 1 1 calc R U . . .
H36B H 0.9544 0.2860 0.6780 0.053 Uiso 1 1 calc R U . . .
H36C H 0.9299 0.2301 0.5693 0.053 Uiso 1 1 calc R U . . .
C37 C 0.7519(2) 0.27767(18) 0.2916(2) 0.0263(5) Uani 1 1 d . . . . .
H37 H 0.6849 0.2610 0.2199 0.032 Uiso 1 1 calc R U . . .
C38 C 0.7918(3) 0.3659(2) 0.2723(3) 0.0384(7) Uani 1 1 d . . . . .
H38A H 0.8123 0.3625 0.2102 0.058 Uiso 1 1 calc R U . . .
H38B H 0.8590 0.3840 0.3402 0.058 Uiso 1 1 calc R U . . .
H38C H 0.7295 0.4074 0.2543 0.058 Uiso 1 1 calc R U . . .
C39 C 0.8456(2) 0.2110(2) 0.3141(3) 0.0359(7) Uani 1 1 d . . . . .
H39A H 0.8184 0.1548 0.3248 0.054 Uiso 1 1 calc R U . . .
H39B H 0.9148 0.2268 0.3816 0.054 Uiso 1 1 calc R U . . .
H39C H 0.8636 0.2085 0.2504 0.054 Uiso 1 1 calc R U . . .
C40 C 0.0957(2) 0.60923(17) 0.0773(2) 0.0219(5) Uani 1 1 d . . . . .
C41 C 0.0122(2) 0.65209(18) 0.0212(2) 0.0247(5) Uani 1 1 d . . . . .
C42 C -0.1623(2) 0.67959(17) -0.2159(2) 0.0259(6) Uani 1 1 d . . . . .
H42 H -0.0944 0.6827 -0.2322 0.031 Uiso 1 1 calc R U . . .
C43 C -0.2020(3) 0.5864(2) -0.2348(3) 0.0392(7) Uani 1 1 d . . . . .
H43A H -0.2743 0.5810 -0.2289 0.059 Uiso 1 1 calc R U . . .
H43B H -0.1432 0.5502 -0.1782 0.059 Uiso 1 1 calc R U . . .
H43C H -0.2139 0.5683 -0.3093 0.059 Uiso 1 1 calc R U . . .
C44 C -0.2540(2) 0.7377(2) -0.3015(2) 0.0344(7) Uani 1 1 d . . . . .
H44A H -0.2747 0.7163 -0.3770 0.052 Uiso 1 1 calc R U . . .
H44B H -0.2236 0.7960 -0.2943 0.052 Uiso 1 1 calc R U . . .
H44C H -0.3223 0.7381 -0.2882 0.052 Uiso 1 1 calc R U . . .
C45 C -0.2166(2) 0.71343(18) -0.0074(2) 0.0248(5) Uani 1 1 d . . . . .
H45 H -0.1717 0.7253 0.0743 0.030 Uiso 1 1 calc R U . . .
C46 C -0.2704(2) 0.62418(19) -0.0167(2) 0.0330(6) Uani 1 1 d . . . . .
H46A H -0.3199 0.6110 -0.0954 0.049 Uiso 1 1 calc R U . . .
H46B H -0.3162 0.6235 0.0250 0.049 Uiso 1 1 calc R U . . .
H46C H -0.2092 0.5812 0.0145 0.049 Uiso 1 1 calc R U . . .
C47 C -0.3114(2) 0.7818(2) -0.0530(2) 0.0308(6) Uani 1 1 d . . . . .
H47A H -0.3575 0.7735 -0.1336 0.046 Uiso 1 1 calc R U . . .
H47B H -0.2762 0.8388 -0.0393 0.046 Uiso 1 1 calc R U . . .
H47C H -0.3609 0.7768 -0.0154 0.046 Uiso 1 1 calc R U . . .
C48 C -0.0573(2) 0.83278(17) -0.0590(2) 0.0276(6) Uani 1 1 d . . . . .
H48 H -0.1254 0.8698 -0.1027 0.033 Uiso 1 1 calc R U . . .
C49 C -0.0015(3) 0.8657(2) 0.0622(3) 0.0366(7) Uani 1 1 d . . . . .
H49A H 0.0235 0.9250 0.0636 0.055 Uiso 1 1 calc R U . . .
H49B H 0.0651 0.8300 0.1076 0.055 Uiso 1 1 calc R U . . .
H49C H -0.0576 0.8631 0.0925 0.055 Uiso 1 1 calc R U . . .
C50 C 0.0268(3) 0.8433(2) -0.1101(3) 0.0363(7) Uani 1 1 d . . . . .
H50A H -0.0123 0.8293 -0.1899 0.054 Uiso 1 1 calc R U . . .
H50B H 0.0924 0.8048 -0.0724 0.054 Uiso 1 1 calc R U . . .
H50C H 0.0541 0.9026 -0.1007 0.054 Uiso 1 1 calc R U . . .
C51 C 0.5660(2) 0.33172(17) 0.8257(2) 0.0248(5) Uani 1 1 d . . . . .
C52 C 0.5851(2) 0.3085(2) 0.9443(2) 0.0323(6) Uani 1 1 d . . . . .
H52A H 0.5293 0.2648 0.9404 0.048 Uiso 1 1 calc R U . . .
H52B H 0.5748 0.3597 0.9813 0.048 Uiso 1 1 calc R U . . .
H52C H 0.6632 0.2863 0.9870 0.048 Uiso 1 1 calc R U . . .
C53 C 0.5875(2) 0.25148(18) 0.7712(2) 0.0302(6) Uani 1 1 d . . . . .
H53A H 0.5368 0.2053 0.7719 0.045 Uiso 1 1 calc R U . . .
H53B H 0.6678 0.2336 0.8130 0.045 Uiso 1 1 calc R U . . .
H53C H 0.5714 0.2644 0.6939 0.045 Uiso 1 1 calc R U . . .
C54 C 0.6525(2) 0.40179(19) 0.8343(2) 0.0317(6) Uani 1 1 d . . . . .
H54A H 0.6420 0.4171 0.7592 0.048 Uiso 1 1 calc R U . . .
H54B H 0.7310 0.3806 0.8784 0.048 Uiso 1 1 calc R U . . .
H54C H 0.6398 0.4524 0.8706 0.048 Uiso 1 1 calc R U . . .
C55 C -0.2017(2) 0.62745(18) 0.3828(2) 0.0247(5) Uani 1 1 d . . . . .
C56 C -0.3018(2) 0.58354(19) 0.3960(2) 0.0300(6) Uani 1 1 d . . . . .
H56A H -0.3721 0.6173 0.3573 0.045 Uiso 1 1 calc R U . . .
H56B H -0.2828 0.5795 0.4755 0.045 Uiso 1 1 calc R U . . .
H56C H -0.3138 0.5260 0.3637 0.045 Uiso 1 1 calc R U . . .
C57 C -0.2376(3) 0.6393(2) 0.2592(2) 0.0366(7) Uani 1 1 d . . . . .
H57A H -0.2463 0.5832 0.2235 0.055 Uiso 1 1 calc R U . . .
H57B H -0.1786 0.6723 0.2492 0.055 Uiso 1 1 calc R U . . .
H57C H -0.3109 0.6701 0.2249 0.055 Uiso 1 1 calc R U . . .
C58 C -0.1801(2) 0.71515(19) 0.4395(2) 0.0324(6) Uani 1 1 d . . . . .
H58A H -0.1191 0.7447 0.4290 0.049 Uiso 1 1 calc R U . . .
H58B H -0.1566 0.7077 0.5195 0.049 Uiso 1 1 calc R U . . .
H58C H -0.2508 0.7492 0.4062 0.049 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 C41 1.844(3) . ?
Si1 C45 1.884(2) . ?
Si1 C48 1.885(3) . ?
Si1 C42 1.886(3) . ?
C1 C26 1.417(3) . ?
C1 C2 1.417(3) . ?
C1 C29 1.424(3) . ?
C2 C3 1.431(3) . ?
C2 C7 1.433(3) . ?
Si2 C30 1.846(3) . ?
Si2 C31 1.882(3) . ?
Si2 C34 1.887(3) . ?
Si2 C37 1.890(3) . ?
C4 C3 1.360(4) . ?
C4 C5 1.419(4) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C5 C6 1.364(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.428(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.413(3) . ?
C8 C7 1.416(3) . ?
C8 C40 1.438(3) . ?
C9 C10 1.418(3) . ?
C9 C26 1.432(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C24 1.443(3) . ?
C11 C12 1.474(3) . ?
C12 C13 1.403(3) . ?
C12 C27 1.418(3) . ?
C13 C14 1.398(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(4) . ?
C14 C55 1.540(3) . ?
C15 C16 1.398(3) . ?
C15 H15 0.9500 . ?
C16 C27 1.413(3) . ?
C16 C17 1.436(4) . ?
C17 C18 1.347(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.431(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(3) . ?
C19 C28 1.417(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.404(3) . ?
C21 C51 1.541(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C28 1.420(3) . ?
C23 C24 1.475(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.417(3) . ?
C25 H25 0.9500 . ?
C27 C28 1.436(3) . ?
C29 C30 1.218(4) . ?
C31 C32 1.528(4) . ?
C31 C33 1.542(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.532(4) . ?
C34 C35 1.542(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.527(4) . ?
C37 C38 1.534(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.210(4) . ?
C42 C43 1.527(4) . ?
C42 C44 1.530(4) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.537(4) . ?
C45 C46 1.540(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.533(4) . ?
C48 C49 1.540(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.536(4) . ?
C51 C54 1.536(4) . ?
C51 C53 1.537(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.516(4) . ?
C55 C58 1.530(4) . ?
C55 C56 1.548(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

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
C41 Si1 C45 106.18(11) . . ?
C41 Si1 C48 107.83(12) . . ?
C45 Si1 C48 109.82(12) . . ?
C41 Si1 C42 106.83(12) . . ?
C45 Si1 C42 116.61(12) . . ?
C48 Si1 C42 109.19(12) . . ?
C26 C1 C2 120.2(2) . . ?
C26 C1 C29 120.4(2) . . ?
C2 C1 C29 119.3(2) . . ?
C1 C2 C3 121.5(2) . . ?
C1 C2 C7 119.7(2) . . ?
C3 C2 C7 118.7(2) . . ?
C30 Si2 C31 107.76(11) . . ?
C30 Si2 C34 107.51(12) . . ?
C31 Si2 C34 113.41(12) . . ?
C30 Si2 C37 105.38(12) . . ?
C31 Si2 C37 110.21(12) . . ?
C34 Si2 C37 112.12(12) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 C40 121.0(2) . . ?
C7 C8 C40 118.2(2) . . ?
C8 C7 C6 122.1(2) . . ?
C8 C7 C2 119.6(2) . . ?
C6 C7 C2 118.3(2) . . ?
C8 C9 C10 122.0(2) . . ?
C8 C9 C26 119.4(2) . . ?
C10 C9 C26 118.5(2) . . ?
C11 C10 C9 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C24 118.7(2) . . ?
C10 C11 C12 121.5(2) . . ?
C24 C11 C12 119.7(2) . . ?
C13 C12 C27 118.5(2) . . ?
C13 C12 C11 122.6(2) . . ?
C27 C12 C11 118.9(2) . . ?
C14 C13 C12 122.9(2) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C15 C14 C13 117.5(2) . . ?
C15 C14 C55 119.6(2) . . ?
C13 C14 C55 122.7(2) . . ?
C14 C15 C16 121.9(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C27 120.0(2) . . ?
C15 C16 C17 120.7(2) . . ?
C27 C16 C17 119.2(2) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C28 119.7(2) . . ?
C20 C19 C18 120.8(2) . . ?
C28 C19 C18 119.5(2) . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 117.6(2) . . ?
C20 C21 C51 122.4(2) . . ?
C22 C21 C51 119.9(2) . . ?
C23 C22 C21 122.8(2) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C28 118.8(2) . . ?
C22 C23 C24 122.8(2) . . ?
C28 C23 C24 118.4(2) . . ?
C25 C24 C11 119.0(2) . . ?
C25 C24 C23 120.8(2) . . ?
C11 C24 C23 120.1(2) . . ?
C24 C25 C26 122.5(2) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C1 121.4(2) . . ?
C25 C26 C9 118.6(2) . . ?
C1 C26 C9 120.0(2) . . ?
C16 C27 C12 119.2(2) . . ?
C16 C27 C28 119.6(2) . . ?
C12 C27 C28 121.2(2) . . ?
C19 C28 C23 119.0(2) . . ?
C19 C28 C27 119.4(2) . . ?
C23 C28 C27 121.6(2) . . ?
C30 C29 C1 177.2(3) . . ?
C29 C30 Si2 176.2(2) . . ?
C32 C31 C33 110.4(2) . . ?
C32 C31 Si2 111.95(19) . . ?
C33 C31 Si2 112.40(18) . . ?
C32 C31 H31 107.3 . . ?
C33 C31 H31 107.3 . . ?
Si2 C31 H31 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 109.7(2) . . ?
C36 C34 Si2 112.38(18) . . ?
C35 C34 Si2 113.73(18) . . ?
C36 C34 H34 106.9 . . ?
C35 C34 H34 106.9 . . ?
Si2 C34 H34 106.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 110.3(2) . . ?
C39 C37 Si2 113.42(19) . . ?
C38 C37 Si2 112.44(19) . . ?
C39 C37 H37 106.7 . . ?
C38 C37 H37 106.7 . . ?
Si2 C37 H37 106.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C8 176.4(3) . . ?
C40 C41 Si1 177.0(2) . . ?
C43 C42 C44 110.5(2) . . ?
C43 C42 Si1 115.2(2) . . ?
C44 C42 Si1 112.39(18) . . ?
C43 C42 H42 106.0 . . ?
C44 C42 H42 106.0 . . ?
Si1 C42 H42 106.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 110.1(2) . . ?
C47 C45 Si1 113.70(18) . . ?
C46 C45 Si1 113.80(18) . . ?
C47 C45 H45 106.2 . . ?
C46 C45 H45 106.2 . . ?
Si1 C45 H45 106.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C49 109.8(2) . . ?
C50 C48 Si1 112.80(19) . . ?
C49 C48 Si1 111.70(19) . . ?
C50 C48 H48 107.4 . . ?
C49 C48 H48 107.4 . . ?
Si1 C48 H48 107.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C54 108.4(2) . . ?
C52 C51 C53 108.5(2) . . ?
C54 C51 C53 109.7(2) . . ?
C52 C51 C21 112.3(2) . . ?
C54 C51 C21 107.9(2) . . ?
C53 C51 C21 110.1(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C58 109.2(2) . . ?
C57 C55 C14 112.2(2) . . ?
C58 C55 C14 108.6(2) . . ?
C57 C55 C56 108.2(2) . . ?
C58 C55 C56 108.6(2) . . ?
C14 C55 C56 110.0(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
C26 C1 C2 C3 175.9(2) . . . . ?
C29 C1 C2 C3 -6.3(4) . . . . ?
C26 C1 C2 C7 -3.6(3) . . . . ?
C29 C1 C2 C7 174.2(2) . . . . ?
C5 C4 C3 C2 -0.7(4) . . . . ?
C1 C2 C3 C4 -178.7(2) . . . . ?
C7 C2 C3 C4 0.7(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 0.6(4) . . . . ?
C9 C8 C7 C6 -176.6(2) . . . . ?
C40 C8 C7 C6 1.8(4) . . . . ?
C9 C8 C7 C2 3.0(4) . . . . ?
C40 C8 C7 C2 -178.6(2) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C5 C6 C7 C2 -0.5(4) . . . . ?
C1 C2 C7 C8 -0.3(3) . . . . ?
C3 C2 C7 C8 -179.8(2) . . . . ?
C1 C2 C7 C6 179.4(2) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C7 C8 C9 C10 178.4(2) . . . . ?
C40 C8 C9 C10 0.1(4) . . . . ?
C7 C8 C9 C26 -1.9(4) . . . . ?
C40 C8 C9 C26 179.8(2) . . . . ?
C8 C9 C10 C11 -176.6(2) . . . . ?
C26 C9 C10 C11 3.7(3) . . . . ?
C9 C10 C11 C24 0.0(3) . . . . ?
C9 C10 C11 C12 178.8(2) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C24 C11 C12 C13 179.2(2) . . . . ?
C10 C11 C12 C27 -177.4(2) . . . . ?
C24 C11 C12 C27 1.4(3) . . . . ?
C27 C12 C13 C14 0.5(4) . . . . ?
C11 C12 C13 C14 -177.3(2) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C12 C13 C14 C55 175.5(2) . . . . ?
C13 C14 C15 C16 0.1(4) . . . . ?
C55 C14 C15 C16 -176.3(2) . . . . ?
C14 C15 C16 C27 0.9(4) . . . . ?
C14 C15 C16 C17 179.2(2) . . . . ?
C15 C16 C17 C18 -176.5(3) . . . . ?
C27 C16 C17 C18 1.8(4) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
C17 C18 C19 C20 176.4(3) . . . . ?
C17 C18 C19 C28 -2.6(4) . . . . ?
C28 C19 C20 C21 0.4(4) . . . . ?
C18 C19 C20 C21 -178.7(2) . . . . ?
C19 C20 C21 C22 -2.0(4) . . . . ?
C19 C20 C21 C51 175.7(2) . . . . ?
C20 C21 C22 C23 1.5(4) . . . . ?
C51 C21 C22 C23 -176.3(2) . . . . ?
C21 C22 C23 C28 0.6(4) . . . . ?
C21 C22 C23 C24 178.1(2) . . . . ?
C10 C11 C24 C25 -3.5(3) . . . . ?
C12 C11 C24 C25 177.7(2) . . . . ?
C10 C11 C24 C23 175.1(2) . . . . ?
C12 C11 C24 C23 -3.7(3) . . . . ?
C22 C23 C24 C25 4.7(4) . . . . ?
C28 C23 C24 C25 -177.7(2) . . . . ?
C22 C23 C24 C11 -173.8(2) . . . . ?
C28 C23 C24 C11 3.7(3) . . . . ?
C11 C24 C25 C26 3.2(3) . . . . ?
C23 C24 C25 C26 -175.3(2) . . . . ?
C24 C25 C26 C1 178.9(2) . . . . ?
C24 C25 C26 C9 0.5(4) . . . . ?
C2 C1 C26 C25 -173.6(2) . . . . ?
C29 C1 C26 C25 8.6(4) . . . . ?
C2 C1 C26 C9 4.8(3) . . . . ?
C29 C1 C26 C9 -173.0(2) . . . . ?
C8 C9 C26 C25 176.3(2) . . . . ?
C10 C9 C26 C25 -3.9(3) . . . . ?
C8 C9 C26 C1 -2.0(3) . . . . ?
C10 C9 C26 C1 177.7(2) . . . . ?
C15 C16 C27 C12 -1.2(4) . . . . ?
C17 C16 C27 C12 -179.6(2) . . . . ?
C15 C16 C27 C28 176.3(2) . . . . ?
C17 C16 C27 C28 -2.0(4) . . . . ?
C13 C12 C27 C16 0.6(3) . . . . ?
C11 C12 C27 C16 178.5(2) . . . . ?
C13 C12 C27 C28 -176.9(2) . . . . ?
C11 C12 C27 C28 0.9(3) . . . . ?
C20 C19 C28 C23 1.7(4) . . . . ?
C18 C19 C28 C23 -179.2(2) . . . . ?
C20 C19 C28 C27 -176.7(2) . . . . ?
C18 C19 C28 C27 2.4(4) . . . . ?
C22 C23 C28 C19 -2.1(4) . . . . ?
C24 C23 C28 C19 -179.8(2) . . . . ?
C22 C23 C28 C27 176.2(2) . . . . ?
C24 C23 C28 C27 -1.4(3) . . . . ?
C16 C27 C28 C19 0.0(4) . . . . ?
C12 C27 C28 C19 177.5(2) . . . . ?
C16 C27 C28 C23 -178.4(2) . . . . ?
C12 C27 C28 C23 -0.9(4) . . . . ?
C30 Si2 C31 C32 64.1(2) . . . . ?
C34 Si2 C31 C32 -177.04(18) . . . . ?
C37 Si2 C31 C32 -50.4(2) . . . . ?
C30 Si2 C31 C33 -60.8(2) . . . . ?
C34 Si2 C31 C33 58.0(2) . . . . ?
C37 Si2 C31 C33 -175.33(17) . . . . ?
C30 Si2 C34 C36 159.4(2) . . . . ?
C31 Si2 C34 C36 40.4(2) . . . . ?
C37 Si2 C34 C36 -85.2(2) . . . . ?
C30 Si2 C34 C35 34.0(2) . . . . ?
C31 Si2 C34 C35 -85.0(2) . . . . ?
C37 Si2 C34 C35 149.34(19) . . . . ?
C30 Si2 C37 C39 -172.3(2) . . . . ?
C31 Si2 C37 C39 -56.3(2) . . . . ?
C34 Si2 C37 C39 71.0(2) . . . . ?
C30 Si2 C37 C38 61.6(2) . . . . ?
C31 Si2 C37 C38 177.6(2) . . . . ?
C34 Si2 C37 C38 -55.0(2) . . . . ?
C41 Si1 C42 C43 60.2(2) . . . . ?
C45 Si1 C42 C43 -58.3(2) . . . . ?
C48 Si1 C42 C43 176.5(2) . . . . ?
C41 Si1 C42 C44 -172.08(19) . . . . ?
C45 Si1 C42 C44 69.4(2) . . . . ?
C48 Si1 C42 C44 -55.7(2) . . . . ?
C41 Si1 C45 C47 166.18(19) . . . . ?
C48 Si1 C45 C47 49.9(2) . . . . ?
C42 Si1 C45 C47 -75.0(2) . . . . ?
C41 Si1 C45 C46 -66.7(2) . . . . ?
C48 Si1 C45 C46 176.98(19) . . . . ?
C42 Si1 C45 C46 52.2(2) . . . . ?
C41 Si1 C48 C50 66.3(2) . . . . ?
C45 Si1 C48 C50 -178.40(19) . . . . ?
C42 Si1 C48 C50 -49.4(2) . . . . ?
C41 Si1 C48 C49 -57.9(2) . . . . ?
C45 Si1 C48 C49 57.4(2) . . . . ?
C42 Si1 C48 C49 -173.60(19) . . . . ?
C20 C21 C51 C52 1.9(4) . . . . ?
C22 C21 C51 C52 179.6(2) . . . . ?
C20 C21 C51 C54 -117.4(3) . . . . ?
C22 C21 C51 C54 60.2(3) . . . . ?
C20 C21 C51 C53 122.9(3) . . . . ?
C22 C21 C51 C53 -59.4(3) . . . . ?
C15 C14 C55 C57 -167.3(3) . . . . ?
C13 C14 C55 C57 16.5(4) . . . . ?
C15 C14 C55 C58 71.9(3) . . . . ?
C13 C14 C55 C58 -104.3(3) . . . . ?
C15 C14 C55 C56 -46.8(3) . . . . ?
C13 C14 C55 C56 137.0(3) . . . . ?

_refine_diff_density_max         0.436
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.047

