# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'T. Don Tilley'
_publ_contact_author_email       TDTILLEY@BERKELEY.EDU

_publ_section_title              
;
Stereoselective macrocyclization through
zirconocene-mediated coupling of achiral dialkynes
;
loop_
_publ_author_name
'T. Don Tilley'
'Ian H. Kratter'
'Jennifer McBee'
'Adam D. Miller'
'Eric A. Rider'
'John Tannaci'

# Attachment 'NapCyclo.cif'

data_NapCyclo
_database_code_depnum_ccdc_archive 'CCDC 701809'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H78 Si6, 0.5(C3 H6 O)'
_chemical_formula_sum            'C61.5 H81 O0.5 Si6'
_chemical_formula_weight         996.80

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.080(3)
_cell_length_b                   14.631(3)
_cell_length_c                   35.616(8)
_cell_angle_alpha                90.662(4)
_cell_angle_beta                 91.395(4)
_cell_angle_gamma                103.698(4)
_cell_volume                     6113(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    118(2)
_cell_measurement_reflns_used    2055
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      18.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'sadabs, 2004'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      118(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            44155
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         23.25
_reflns_number_total             17506
_reflns_number_gt                9632
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17506
_refine_ls_number_parameters     1242
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.85369(16) 0.66784(17) 0.25296(5) 0.0393(9) Uani 0.810(6) 1 d PD A 1
C112 C 0.8431(6) 0.5533(4) 0.27764(18) 0.051(2) Uani 0.810(6) 1 d PD A 1
H11I H 0.8363 0.5034 0.2594 0.077 Uiso 0.810(6) 1 calc PR A 1
H11J H 0.7773 0.5407 0.2930 0.077 Uiso 0.810(6) 1 calc PR A 1
H11K H 0.9103 0.5572 0.2931 0.077 Uiso 0.810(6) 1 calc PR A 1
C116 C 0.7304(5) 0.6567(5) 0.21933(16) 0.048(2) Uani 0.810(6) 1 d PD A 1
H11R H 0.7347 0.7159 0.2074 0.071 Uiso 0.810(6) 1 calc PR A 1
H11S H 0.6606 0.6392 0.2326 0.071 Uiso 0.810(6) 1 calc PR A 1
H11T H 0.7325 0.6094 0.2006 0.071 Uiso 0.810(6) 1 calc PR A 1
C122 C 0.9876(5) 0.6923(6) 0.22620(17) 0.060(2) Uani 0.810(6) 1 d PD A 1
H12D H 0.9949 0.7501 0.2129 0.091 Uiso 0.810(6) 1 calc PR A 1
H12E H 0.9854 0.6418 0.2086 0.091 Uiso 0.810(6) 1 calc PR A 1
H12F H 1.0516 0.6977 0.2433 0.091 Uiso 0.810(6) 1 calc PR A 1
Si1A Si 0.8647(8) 0.7303(9) 0.2385(3) 0.058(4) Uiso 0.190(6) 1 d PD A 2
C12A C 0.872(3) 0.6073(15) 0.2531(10) 0.070(12) Uiso 0.190(6) 1 d PD A 2
H12J H 0.8057 0.5790 0.2667 0.105 Uiso 0.190(6) 1 calc PR A 2
H12K H 0.9391 0.6111 0.2689 0.105 Uiso 0.190(6) 1 calc PR A 2
H12L H 0.8764 0.5697 0.2311 0.105 Uiso 0.190(6) 1 calc PR A 2
C22A C 0.995(2) 0.779(2) 0.2115(10) 0.113(16) Uiso 0.190(6) 1 d PD A 2
H22B H 0.9950 0.8417 0.2039 0.170 Uiso 0.190(6) 1 calc PR A 2
H22C H 0.9953 0.7400 0.1896 0.170 Uiso 0.190(6) 1 calc PR A 2
H22D H 1.0613 0.7799 0.2270 0.170 Uiso 0.190(6) 1 calc PR A 2
C16A C 0.735(2) 0.719(3) 0.2082(11) 0.16(3) Uiso 0.190(6) 1 d PD A 2
H16B H 0.7283 0.7808 0.2009 0.238 Uiso 0.190(6) 1 calc PR A 2
H16C H 0.6693 0.6889 0.2217 0.238 Uiso 0.190(6) 1 calc PR A 2
H16D H 0.7411 0.6826 0.1861 0.238 Uiso 0.190(6) 1 calc PR A 2
Si2 Si 0.18377(12) 0.30116(10) 0.01397(4) 0.0292(4) Uani 1 1 d . . .
Si3 Si 0.18378(11) 0.80423(9) 0.48391(4) 0.0281(4) Uani 1 1 d . . .
Si4 Si 0.50986(11) 1.15953(9) 0.39874(4) 0.0285(4) Uani 1 1 d . . .
Si5 Si 1.01872(12) 1.02266(10) 0.37225(4) 0.0336(4) Uani 1 1 d . . .
Si6 Si 0.24367(12) -0.08775(10) 0.05251(4) 0.0341(4) Uani 1 1 d . . .
Si7 Si 1.03198(12) 0.52605(10) 0.12659(4) 0.0312(4) Uani 1 1 d . . .
Si8 Si 0.22302(13) 0.41238(10) 0.44562(4) 0.0378(4) Uani 1 1 d . . .
Si9 Si 0.43232(14) -0.09618(11) 0.22954(4) 0.0437(4) Uani 1 1 d . . .
Si10 Si 0.39379(15) 0.39136(11) 0.26938(4) 0.0455(4) Uani 1 1 d . . .
Si11 Si 0.87701(14) 0.24550(13) 0.26565(4) 0.0498(5) Uani 1 1 d . . .
C115 C 0.7521(6) 0.2402(7) 0.29316(18) 0.141(4) Uani 1 1 d . . .
H11O H 0.7545 0.2014 0.3146 0.211 Uiso 1 1 calc R . .
H11P H 0.6849 0.2139 0.2780 0.211 Uiso 1 1 calc R . .
H11Q H 0.7504 0.3025 0.3015 0.211 Uiso 1 1 calc R . .
C117 C 0.8832(6) 0.1269(5) 0.25204(17) 0.088(2) Uani 1 1 d . . .
H11U H 0.8802 0.0891 0.2740 0.132 Uiso 1 1 calc R . .
H11V H 0.9530 0.1287 0.2394 0.132 Uiso 1 1 calc R . .
H11W H 0.8197 0.1000 0.2355 0.132 Uiso 1 1 calc R . .
C123 C 1.0076(6) 0.2992(5) 0.29276(18) 0.109(3) Uani 1 1 d . . .
H12G H 1.0105 0.2647 0.3154 0.164 Uiso 1 1 calc R . .
H12H H 1.0080 0.3632 0.2990 0.164 Uiso 1 1 calc R . .
H12I H 1.0727 0.2976 0.2781 0.164 Uiso 1 1 calc R . .
Si12 Si 0.51842(11) 0.66171(10) 0.10282(4) 0.0287(4) Uani 1 1 d . . .
C1 C 0.5613(4) 0.4399(3) 0.10323(12) 0.0189(11) Uani 1 1 d . . .
C2 C 0.3046(4) 0.7443(3) 0.38408(12) 0.0229(11) Uani 1 1 d . . .
C3 C 0.7395(4) 0.3854(3) 0.09811(11) 0.0195(11) Uani 1 1 d . . .
C4 C 0.3657(4) 0.7782(3) 0.41791(12) 0.0221(11) Uani 1 1 d . . .
C5 C 0.6391(4) 0.9073(3) 0.42110(12) 0.0190(11) Uani 1 1 d . . .
C6 C 0.6749(4) 0.4239(3) 0.15844(12) 0.0237(11) Uani 1 1 d . . .
H6A H 0.6846 0.4301 0.1844 0.028 Uiso 1 1 calc R . .
C7 C 0.6340(4) 0.9050(3) 0.46054(12) 0.0278(12) Uani 1 1 d . . .
H7A H 0.5756 0.9252 0.4721 0.033 Uiso 1 1 calc R . .
C8 C 0.2956(4) 0.6492(3) 0.37211(12) 0.0243(12) Uani 1 1 d . . .
C9 C 0.3704(4) 0.8754(3) 0.43293(12) 0.0228(11) Uani 1 1 d . . .
C10 C 0.3736(4) 0.3754(3) 0.06692(12) 0.0231(11) Uani 1 1 d . . .
C11 C 0.5548(4) 0.9362(3) 0.39836(12) 0.0222(11) Uani 1 1 d . . .
C12 C 0.3118(4) 0.2445(3) 0.11440(12) 0.0231(11) Uani 1 1 d . . .
C13 C 0.6443(4) 0.4116(3) 0.08055(11) 0.0200(11) Uani 1 1 d . . .
C14 C 0.5778(4) 0.4447(3) 0.14109(12) 0.0239(11) Uani 1 1 d . . .
H14A H 0.5238 0.4622 0.1560 0.029 Uiso 1 1 calc R . .
C15 C 0.7320(4) 0.8801(3) 0.40372(11) 0.0209(11) Uani 1 1 d . . .
C16 C 0.6640(4) 0.9174(3) 0.34349(12) 0.0278(12) Uani 1 1 d . . .
H16A H 0.6713 0.9223 0.3176 0.033 Uiso 1 1 calc R . .
C17 C 0.5099(4) 0.5557(3) 0.33681(12) 0.0257(12) Uani 1 1 d . . .
C18 C 0.3533(4) 0.5912(3) 0.39307(12) 0.0247(12) Uani 1 1 d . . .
C19 C 0.7554(4) 0.3947(3) 0.13797(12) 0.0214(11) Uani 1 1 d . . .
C20 C 0.7442(4) 0.8873(3) 0.36413(12) 0.0235(11) Uani 1 1 d . . .
C21 C 0.4545(4) 0.4579(3) 0.08606(11) 0.0218(11) Uani 1 1 d . . .
C22 C 0.4260(4) 1.0412(3) 0.41221(11) 0.0276(12) Uani 1 1 d . . .
H22A H 0.3516 1.0406 0.4185 0.033 Uiso 1 1 calc R . .
C23 C 0.8406(4) 0.8595(3) 0.34437(12) 0.0255(12) Uani 1 1 d . . .
C24 C 0.3096(4) 0.1517(3) 0.12567(12) 0.0223(11) Uani 1 1 d . . .
C25 C 0.4309(4) -0.0072(3) 0.15654(11) 0.0253(12) Uani 1 1 d . . .
C26 C 0.3724(4) 0.2790(3) 0.08121(12) 0.0218(11) Uani 1 1 d . . .
C27 C 0.3735(4) 0.0962(3) 0.10643(12) 0.0242(11) Uani 1 1 d . . .
C28 C 0.7380(4) 0.1490(3) 0.15371(12) 0.0259(12) Uani 1 1 d . . .
C29 C 0.4505(4) 0.9563(3) 0.41480(12) 0.0229(11) Uani 1 1 d . . .
C30 C 0.4038(4) 0.4831(3) 0.34344(12) 0.0265(12) Uani 1 1 d . . .
C31 C 0.6115(4) 0.5578(3) 0.35814(12) 0.0298(12) Uani 1 1 d . . .
C32 C 0.6349(4) 0.4090(3) 0.04090(12) 0.0245(12) Uani 1 1 d . . .
H32A H 0.5756 0.4290 0.0290 0.029 Uiso 1 1 calc R . .
C33 C 0.7119(4) 0.3772(3) 0.01973(12) 0.0292(12) Uani 1 1 d . . .
H33A H 0.7048 0.3763 -0.0063 0.035 Uiso 1 1 calc R . .
C34 C 0.3747(4) -0.0009(3) 0.11873(12) 0.0246(12) Uani 1 1 d . . .
C35 C 0.7067(4) 0.7008(3) 0.32491(13) 0.0283(12) Uani 1 1 d . . .
C36 C 0.5368(4) 0.0682(3) 0.16536(12) 0.0251(12) Uani 1 1 d . . .
C37 C 0.4311(4) 0.1330(3) 0.07555(12) 0.0287(12) Uani 1 1 d . . .
H37A H 0.4727 0.0975 0.0626 0.034 Uiso 1 1 calc R . .
C38 C 0.4293(4) 0.2236(3) 0.06275(12) 0.0260(12) Uani 1 1 d . . .
H38A H 0.4681 0.2457 0.0412 0.031 Uiso 1 1 calc R . .
C39 C 0.7313(4) 0.2179(3) 0.18117(12) 0.0282(12) Uani 1 1 d . . .
C40 C 0.4142(4) 0.6278(3) 0.42500(12) 0.0301(12) Uani 1 1 d . . .
H40A H 0.4537 0.5911 0.4385 0.036 Uiso 1 1 calc R . .
C41 C 0.8088(4) 0.7779(4) 0.31738(12) 0.0306(13) Uani 1 1 d . A .
C42 C 0.8097(4) 0.8471(3) 0.42730(12) 0.0262(12) Uani 1 1 d . . .
H42A H 0.8695 0.8273 0.4165 0.031 Uiso 1 1 calc R . .
C43 C 0.8141(4) 0.3509(3) 0.07498(12) 0.0281(12) Uani 1 1 d . . .
H43A H 0.8743 0.3305 0.0861 0.034 Uiso 1 1 calc R . .
C44 C 0.8268(4) 0.3011(3) 0.18869(12) 0.0270(12) Uani 1 1 d . . .
C45 C 0.8565(4) 0.3727(3) 0.15822(11) 0.0250(12) Uani 1 1 d . . .
C46 C 0.5697(4) 0.9414(3) 0.36033(12) 0.0285(12) Uani 1 1 d . . .
H46A H 0.5164 0.9612 0.3452 0.034 Uiso 1 1 calc R . .
C47 C 0.2254(4) 0.6148(3) 0.33984(12) 0.0304(12) Uani 1 1 d . . .
H47A H 0.2143 0.5520 0.3325 0.036 Uiso 1 1 calc R . .
C48 C 0.4306(4) 0.5436(3) 0.08861(12) 0.0273(12) Uani 1 1 d . . .
H48A H 0.3556 0.5433 0.0819 0.033 Uiso 1 1 calc R . .
C49 C 0.2403(4) 0.1154(3) 0.15646(12) 0.0275(12) Uani 1 1 d . . .
H49A H 0.2363 0.0542 0.1642 0.033 Uiso 1 1 calc R . .
C50 C 0.6308(4) 0.2097(3) 0.19990(12) 0.0255(12) Uani 1 1 d . . .
H50A H 0.6265 0.2542 0.2183 0.031 Uiso 1 1 calc R . .
C51 C 0.3049(4) 0.3865(3) 0.03804(11) 0.0246(11) Uani 1 1 d . . .
H51A H 0.3201 0.4469 0.0284 0.030 Uiso 1 1 calc R . .
C52 C 0.3501(4) 0.4925(3) 0.38076(12) 0.0261(12) Uani 1 1 d . . .
C53 C 0.1793(4) 0.1695(4) 0.17490(13) 0.0361(13) Uani 1 1 d . . .
H53A H 0.1340 0.1445 0.1948 0.043 Uiso 1 1 calc R . .
C54 C 0.5347(4) 0.1358(3) 0.19194(12) 0.0284(12) Uani 1 1 d . . .
H54A H 0.4683 0.1329 0.2051 0.034 Uiso 1 1 calc R . .
C55 C 0.1870(4) 0.7662(4) 0.33007(13) 0.0343(13) Uani 1 1 d . . .
H55A H 0.1531 0.8050 0.3155 0.041 Uiso 1 1 calc R . .
C56 C 0.6402(4) 0.0733(3) 0.14570(12) 0.0282(12) Uani 1 1 d . . .
C57 C 0.7117(4) 0.8744(3) 0.48223(12) 0.0296(12) Uani 1 1 d . . .
H57A H 0.7065 0.8741 0.5082 0.036 Uiso 1 1 calc R . .
C58 C 0.5104(4) 0.6237(3) 0.31058(12) 0.0287(12) Uani 1 1 d . . .
H58A H 0.4441 0.6224 0.2965 0.034 Uiso 1 1 calc R . .
C59 C 0.7103(4) 0.6311(3) 0.35276(12) 0.0289(12) Uani 1 1 d . . .
C60 C 0.4181(4) 0.7194(3) 0.43762(12) 0.0283(12) Uani 1 1 d . . .
H60A H 0.4573 0.7411 0.4600 0.034 Uiso 1 1 calc R . .
C61 C 0.3048(4) 0.8876(3) 0.46160(12) 0.0260(12) Uani 1 1 d . . .
H61A H 0.3228 0.9479 0.4722 0.031 Uiso 1 1 calc R . .
C62 C 0.3293(4) -0.0773(3) 0.09716(12) 0.0313(13) Uani 1 1 d . . .
H62A H 0.3427 -0.1334 0.1059 0.038 Uiso 1 1 calc R . .
C63 C 0.3043(4) 0.4189(3) 0.40183(12) 0.0330(13) Uani 1 1 d . . .
H63A H 0.3149 0.3615 0.3931 0.040 Uiso 1 1 calc R . .
C64 C 0.8386(4) 0.1498(4) 0.13411(14) 0.0379(14) Uani 1 1 d . . .
H64A H 0.9030 0.1981 0.1390 0.045 Uiso 1 1 calc R . .
C65 C 0.7998(4) 0.8433(3) 0.46513(13) 0.0308(12) Uani 1 1 d . . .
H65A H 0.8515 0.8200 0.4797 0.037 Uiso 1 1 calc R . .
C66 C 0.0781(4) 0.2407(3) 0.04804(12) 0.0344(13) Uani 1 1 d . . .
H66A H 0.1124 0.2019 0.0639 0.052 Uiso 1 1 calc R . .
H66B H 0.0135 0.2022 0.0347 0.052 Uiso 1 1 calc R . .
H66C H 0.0539 0.2867 0.0631 0.052 Uiso 1 1 calc R . .
C67 C 0.2493(4) 0.2989(3) 0.13431(12) 0.0298(12) Uani 1 1 d . . .
H67A H 0.2517 0.3604 0.1272 0.036 Uiso 1 1 calc R . .
C68 C 0.6074(4) 0.6947(3) 0.30447(12) 0.0316(13) Uani 1 1 d . . .
H68A H 0.6047 0.7390 0.2861 0.038 Uiso 1 1 calc R . .
C69 C 0.2499(4) 0.8011(3) 0.36201(12) 0.0291(12) Uani 1 1 d . . .
H69A H 0.2566 0.8635 0.3692 0.035 Uiso 1 1 calc R . .
C70 C 0.9647(4) 0.4172(3) 0.15225(12) 0.0305(12) Uani 1 1 d . . .
H70A H 1.0174 0.3877 0.1632 0.037 Uiso 1 1 calc R . .
C71 C 0.3535(4) 0.4176(3) 0.31767(12) 0.0322(13) Uani 1 1 d . . .
H71A H 0.2861 0.3781 0.3254 0.039 Uiso 1 1 calc R . .
C72 C 0.8009(4) 0.3465(3) 0.03705(12) 0.0325(13) Uani 1 1 d . . .
H72A H 0.8512 0.3229 0.0226 0.039 Uiso 1 1 calc R . .
C73 C 0.1850(4) 0.2610(4) 0.16410(13) 0.0349(13) Uani 1 1 d . . .
H73A H 0.1447 0.2973 0.1772 0.042 Uiso 1 1 calc R . .
C74 C 0.3841(4) -0.0728(3) 0.18133(12) 0.0318(13) Uani 1 1 d . . .
H74A H 0.3162 -0.1133 0.1730 0.038 Uiso 1 1 calc R . .
C75 C 0.9331(4) 0.6055(3) 0.12266(13) 0.0357(13) Uani 1 1 d . . .
H75A H 0.9069 0.6168 0.1471 0.054 Uiso 1 1 calc R . .
H75B H 0.8690 0.5766 0.1066 0.054 Uiso 1 1 calc R . .
H75C H 0.9722 0.6641 0.1122 0.054 Uiso 1 1 calc R . .
C76 C 0.9501(4) 0.9071(3) 0.34991(12) 0.0313(13) Uani 1 1 d . . .
H76A H 1.0021 0.8754 0.3406 0.038 Uiso 1 1 calc R . .
C77 C 0.8819(4) 0.3167(4) 0.22243(13) 0.0380(14) Uani 1 1 d . . .
H77A H 0.9330 0.3751 0.2245 0.046 Uiso 1 1 calc R . .
C78 C 0.6188(4) 0.4880(3) 0.38444(13) 0.0366(13) Uani 1 1 d . . .
H78A H 0.5546 0.4401 0.3885 0.044 Uiso 1 1 calc R . .
C79 C 0.0756(4) 0.7470(3) 0.44732(13) 0.0348(13) Uani 1 1 d . . .
H79A H 0.1079 0.7078 0.4312 0.052 Uiso 1 1 calc R . .
H79B H 0.0527 0.7945 0.4327 0.052 Uiso 1 1 calc R . .
H79C H 0.0103 0.7093 0.4592 0.052 Uiso 1 1 calc R . .
C80 C 0.6729(4) 0.6688(3) 0.10493(13) 0.0353(13) Uani 1 1 d . . .
H80A H 0.6896 0.6282 0.1241 0.053 Uiso 1 1 calc R . .
H80B H 0.7134 0.7325 0.1106 0.053 Uiso 1 1 calc R . .
H80C H 0.6963 0.6496 0.0811 0.053 Uiso 1 1 calc R . .
C81 C 0.6649(4) 1.1670(4) 0.39750(13) 0.0388(14) Uani 1 1 d . . .
H81A H 0.6910 1.1492 0.4214 0.058 Uiso 1 1 calc R . .
H81B H 0.7046 1.2304 0.3923 0.058 Uiso 1 1 calc R . .
H81C H 0.6796 1.1254 0.3782 0.058 Uiso 1 1 calc R . .
C82 C 0.8118(4) 0.6314(4) 0.37365(13) 0.0379(14) Uani 1 1 d . . .
H82A H 0.8771 0.6790 0.3705 0.046 Uiso 1 1 calc R . .
C83 C 0.1744(4) 0.6721(4) 0.31966(13) 0.0396(14) Uani 1 1 d . . .
H83A H 0.1302 0.6482 0.2984 0.048 Uiso 1 1 calc R . .
C84 C 0.6496(4) 0.0029(4) 0.11869(13) 0.0368(13) Uani 1 1 d . . .
H84A H 0.5875 -0.0474 0.1138 0.044 Uiso 1 1 calc R . .
C85 C 0.1225(4) 0.8810(3) 0.51560(13) 0.0371(13) Uani 1 1 d . . .
H85A H 0.1789 0.9100 0.5343 0.056 Uiso 1 1 calc R . .
H85B H 0.0574 0.8436 0.5277 0.056 Uiso 1 1 calc R . .
H85C H 0.0999 0.9288 0.5011 0.056 Uiso 1 1 calc R . .
C86 C 0.4783(4) 1.2402(3) 0.43556(14) 0.0411(14) Uani 1 1 d . . .
H86A H 0.5025 1.2225 0.4597 0.062 Uiso 1 1 calc R . .
H86B H 0.3978 1.2362 0.4355 0.062 Uiso 1 1 calc R . .
H86C H 0.5183 1.3036 0.4305 0.062 Uiso 1 1 calc R . .
C87 C 0.2288(4) 0.2093(3) -0.01468(13) 0.0421(14) Uani 1 1 d . . .
H87A H 0.2835 0.2391 -0.0325 0.063 Uiso 1 1 calc R . .
H87B H 0.1635 0.1709 -0.0278 0.063 Uiso 1 1 calc R . .
H87C H 0.2625 0.1708 0.0015 0.063 Uiso 1 1 calc R . .
C88 C 0.7172(5) 0.4889(4) 0.40399(15) 0.0502(16) Uani 1 1 d . . .
H88A H 0.7202 0.4415 0.4209 0.060 Uiso 1 1 calc R . .
C89 C 0.8440(5) 0.0819(4) 0.10825(15) 0.0459(15) Uani 1 1 d . . .
H89A H 0.9116 0.0843 0.0959 0.055 Uiso 1 1 calc R . .
C90 C 0.4618(4) 1.1938(4) 0.35215(13) 0.0452(15) Uani 1 1 d . . .
H90A H 0.4770 1.1517 0.3331 0.068 Uiso 1 1 calc R . .
H90B H 0.5020 1.2569 0.3469 0.068 Uiso 1 1 calc R . .
H90C H 0.3814 1.1902 0.3523 0.068 Uiso 1 1 calc R . .
C91 C 0.9177(4) 1.0998(3) 0.37550(13) 0.0387(14) Uani 1 1 d . . .
H91A H 0.8576 1.0724 0.3920 0.058 Uiso 1 1 calc R . .
H91B H 0.8859 1.1063 0.3510 0.058 Uiso 1 1 calc R . .
H91C H 0.9572 1.1605 0.3852 0.058 Uiso 1 1 calc R . .
C92 C 0.3169(5) 0.4354(4) 0.48851(13) 0.0540(17) Uani 1 1 d . . .
H92A H 0.3679 0.3940 0.4885 0.081 Uiso 1 1 calc R . .
H92B H 0.2711 0.4245 0.5104 0.081 Uiso 1 1 calc R . .
H92C H 0.3603 0.4995 0.4888 0.081 Uiso 1 1 calc R . .
C93 C 0.1474(5) -0.0059(4) 0.05109(15) 0.0511(16) Uani 1 1 d . . .
H93A H 0.1014 -0.0143 0.0730 0.077 Uiso 1 1 calc R . .
H93B H 0.0989 -0.0190 0.0290 0.077 Uiso 1 1 calc R . .
H93C H 0.1920 0.0577 0.0506 0.077 Uiso 1 1 calc R . .
C94 C 0.4855(4) 0.7403(3) 0.06536(14) 0.0427(14) Uani 1 1 d . . .
H94A H 0.5076 0.7202 0.0415 0.064 Uiso 1 1 calc R . .
H94B H 0.5268 0.8038 0.0707 0.064 Uiso 1 1 calc R . .
H94C H 0.4052 0.7372 0.0646 0.064 Uiso 1 1 calc R . .
C95 C 0.1176(4) 0.3765(3) -0.01714(12) 0.0381(14) Uani 1 1 d . . .
H95A H 0.1725 0.4077 -0.0347 0.057 Uiso 1 1 calc R . .
H95B H 0.0931 0.4226 -0.0021 0.057 Uiso 1 1 calc R . .
H95C H 0.0531 0.3380 -0.0306 0.057 Uiso 1 1 calc R . .
C96 C 0.8671(4) 0.7744(4) 0.28601(14) 0.0488(16) Uani 1 1 d . . .
H96A H 0.9192 0.8293 0.2797 0.059 Uiso 1 1 calc R A 1
C97 C 1.0839(4) 0.5039(3) 0.07919(13) 0.0390(14) Uani 1 1 d . . .
H97A H 1.0203 0.4736 0.0632 0.059 Uiso 1 1 calc R . .
H97B H 1.1363 0.4640 0.0815 0.059 Uiso 1 1 calc R . .
H97C H 1.1217 0.5626 0.0685 0.059 Uiso 1 1 calc R . .
C98 C 0.2268(4) 0.7103(3) 0.51182(13) 0.0416(14) Uani 1 1 d . . .
H98A H 0.2825 0.7388 0.5308 0.062 Uiso 1 1 calc R . .
H98B H 0.2588 0.6713 0.4955 0.062 Uiso 1 1 calc R . .
H98C H 0.1611 0.6726 0.5235 0.062 Uiso 1 1 calc R . .
C99 C 0.8127(5) 0.5607(4) 0.39866(14) 0.0475(15) Uani 1 1 d . . .
H99A H 0.8793 0.5612 0.4124 0.057 Uiso 1 1 calc R . .
C100 C 0.4759(4) 0.7009(4) 0.14900(13) 0.0459(15) Uani 1 1 d . . .
H10A H 0.4926 0.6605 0.1683 0.069 Uiso 1 1 calc R . .
H10B H 0.3956 0.6980 0.1482 0.069 Uiso 1 1 calc R . .
H10C H 0.5175 0.7644 0.1543 0.069 Uiso 1 1 calc R . .
C101 C 0.3332(5) -0.0737(4) 0.01025(13) 0.0508(16) Uani 1 1 d . . .
H10D H 0.3805 -0.0109 0.0100 0.076 Uiso 1 1 calc R . .
H10E H 0.2850 -0.0848 -0.0120 0.076 Uiso 1 1 calc R . .
H10F H 0.3804 -0.1181 0.0109 0.076 Uiso 1 1 calc R . .
C102 C 0.1539(4) -0.2098(3) 0.05206(14) 0.0466(15) Uani 1 1 d . . .
H10G H 0.1062 -0.2183 0.0735 0.070 Uiso 1 1 calc R . .
H10H H 0.2019 -0.2535 0.0529 0.070 Uiso 1 1 calc R . .
H10I H 0.1070 -0.2207 0.0295 0.070 Uiso 1 1 calc R . .
C103 C 0.7476(5) 0.0078(4) 0.09998(14) 0.0443(15) Uani 1 1 d . . .
H10J H 0.7512 -0.0375 0.0818 0.053 Uiso 1 1 calc R . .
C104 C 1.0819(4) 1.0100(4) 0.41897(14) 0.0444(15) Uani 1 1 d . . .
H10K H 1.0226 0.9823 0.4357 0.067 Uiso 1 1 calc R . .
H10L H 1.1215 1.0708 0.4286 0.067 Uiso 1 1 calc R . .
H10M H 1.1345 0.9703 0.4169 0.067 Uiso 1 1 calc R . .
C105 C 0.3650(5) -0.2209(4) 0.23979(13) 0.0513(16) Uani 1 1 d . . .
H10N H 0.3904 -0.2613 0.2222 0.077 Uiso 1 1 calc R . .
H10O H 0.2836 -0.2311 0.2376 0.077 Uiso 1 1 calc R . .
H10P H 0.3862 -0.2348 0.2649 0.077 Uiso 1 1 calc R . .
C106 C 1.1591(4) 0.5841(4) 0.15571(15) 0.0565(17) Uani 1 1 d . . .
H10Q H 1.1359 0.5967 0.1804 0.085 Uiso 1 1 calc R . .
H10R H 1.1964 0.6421 0.1444 0.085 Uiso 1 1 calc R . .
H10S H 1.2108 0.5434 0.1574 0.085 Uiso 1 1 calc R . .
C107 C 0.1369(5) 0.2895(4) 0.44734(15) 0.0554(17) Uani 1 1 d . . .
H10T H 0.1867 0.2472 0.4482 0.083 Uiso 1 1 calc R . .
H10U H 0.0880 0.2757 0.4254 0.083 Uiso 1 1 calc R . .
H10V H 0.0915 0.2820 0.4694 0.083 Uiso 1 1 calc R . .
C108 C 0.1219(5) 0.4912(4) 0.44395(16) 0.0593(17) Uani 1 1 d . . .
H10W H 0.0740 0.4771 0.4217 0.089 Uiso 1 1 calc R . .
H10X H 0.1642 0.5556 0.4436 0.089 Uiso 1 1 calc R . .
H10Y H 0.0755 0.4815 0.4657 0.089 Uiso 1 1 calc R . .
C109 C 0.3255(6) 0.4580(4) 0.23522(15) 0.077(2) Uani 1 1 d . . .
H10Z H 0.3540 0.5243 0.2399 0.116 Uiso 1 1 calc R . .
H11A H 0.2444 0.4415 0.2381 0.116 Uiso 1 1 calc R . .
H11B H 0.3430 0.4426 0.2101 0.116 Uiso 1 1 calc R . .
C110 C 0.3386(5) 0.2629(4) 0.26009(14) 0.0571(17) Uani 1 1 d . . .
H11C H 0.3744 0.2283 0.2774 0.086 Uiso 1 1 calc R . .
H11D H 0.3553 0.2480 0.2349 0.086 Uiso 1 1 calc R . .
H11E H 0.2576 0.2463 0.2632 0.086 Uiso 1 1 calc R . .
C111 C 1.1353(5) 1.0753(4) 0.33974(17) 0.0637(18) Uani 1 1 d . . .
H11F H 1.1874 1.0351 0.3380 0.096 Uiso 1 1 calc R . .
H11G H 1.1754 1.1361 0.3493 0.096 Uiso 1 1 calc R . .
H11H H 1.1031 1.0817 0.3153 0.096 Uiso 1 1 calc R . .
C114 C 0.3814(7) -0.0205(4) 0.26421(15) 0.087(2) Uani 1 1 d . . .
H11L H 0.4154 0.0444 0.2595 0.131 Uiso 1 1 calc R . .
H11M H 0.4025 -0.0355 0.2891 0.131 Uiso 1 1 calc R . .
H11N H 0.2999 -0.0313 0.2619 0.131 Uiso 1 1 calc R . .
C118 C 0.5887(5) -0.0792(4) 0.23245(16) 0.076(2) Uani 1 1 d . . .
H11X H 0.6118 -0.1191 0.2141 0.113 Uiso 1 1 calc R . .
H11Y H 0.6112 -0.0951 0.2571 0.113 Uiso 1 1 calc R . .
H11Z H 0.6245 -0.0147 0.2276 0.113 Uiso 1 1 calc R . .
C119 C 0.5493(5) 0.4207(5) 0.26336(17) 0.079(2) Uani 1 1 d . . .
H12A H 0.5841 0.3863 0.2810 0.118 Uiso 1 1 calc R . .
H12B H 0.5791 0.4870 0.2677 0.118 Uiso 1 1 calc R . .
H12C H 0.5655 0.4042 0.2383 0.118 Uiso 1 1 calc R . .
O201 O 0.0715(8) -0.0612(6) 0.2069(2) 0.170(3) Uani 1 1 d . . .
C201 C 0.0148(10) -0.1098(7) 0.1434(3) 0.185(6) Uani 1 1 d . . .
H20A H 0.0950 -0.1053 0.1412 0.277 Uiso 1 1 calc R . .
H20B H -0.0091 -0.0693 0.1255 0.277 Uiso 1 1 calc R . .
H20C H -0.0265 -0.1736 0.1385 0.277 Uiso 1 1 calc R . .
C200 C -0.1291(9) -0.0773(8) 0.1927(3) 0.189(5) Uani 1 1 d . . .
H20D H -0.1281 -0.0551 0.2182 0.283 Uiso 1 1 calc R . .
H20E H -0.1783 -0.1391 0.1903 0.283 Uiso 1 1 calc R . .
H20F H -0.1566 -0.0353 0.1764 0.283 Uiso 1 1 calc R . .
C202 C -0.0083(10) -0.0807(7) 0.1820(4) 0.137(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0423(13) 0.0493(19) 0.0296(12) -0.0147(11) -0.0025(9) 0.0186(11)
C112 0.063(5) 0.047(5) 0.048(4) -0.016(4) -0.004(4) 0.022(4)
C116 0.052(5) 0.061(6) 0.028(4) -0.016(4) -0.007(3) 0.010(4)
C122 0.051(5) 0.100(7) 0.038(4) -0.010(4) 0.007(4) 0.035(5)
Si2 0.0276(8) 0.0299(9) 0.0286(8) -0.0003(6) -0.0047(6) 0.0043(7)
Si3 0.0267(8) 0.0257(9) 0.0311(8) -0.0005(6) 0.0034(6) 0.0041(7)
Si4 0.0277(9) 0.0238(9) 0.0359(8) 0.0032(6) 0.0022(6) 0.0092(7)
Si5 0.0244(9) 0.0338(9) 0.0424(9) -0.0018(7) 0.0005(7) 0.0065(7)
Si6 0.0380(9) 0.0281(9) 0.0345(8) -0.0027(7) -0.0050(7) 0.0051(8)
Si7 0.0230(8) 0.0314(9) 0.0390(9) 0.0007(7) -0.0013(6) 0.0060(7)
Si8 0.0449(10) 0.0272(9) 0.0389(9) -0.0005(7) 0.0028(7) 0.0041(8)
Si9 0.0656(12) 0.0349(10) 0.0300(8) 0.0047(7) -0.0021(8) 0.0110(9)
Si10 0.0737(13) 0.0355(10) 0.0315(9) -0.0059(7) -0.0013(8) 0.0217(9)
Si11 0.0449(11) 0.0656(13) 0.0369(9) 0.0175(8) -0.0071(8) 0.0089(9)
C115 0.094(6) 0.294(12) 0.061(5) 0.092(6) 0.035(4) 0.095(7)
C117 0.092(6) 0.104(6) 0.059(4) 0.022(4) -0.009(4) 0.005(5)
C123 0.090(6) 0.145(8) 0.075(5) 0.049(5) -0.042(4) -0.007(5)
Si12 0.0252(8) 0.0255(9) 0.0361(8) -0.0052(6) -0.0034(6) 0.0084(7)
C1 0.020(3) 0.013(3) 0.023(3) -0.004(2) 0.000(2) 0.003(2)
C2 0.021(3) 0.028(3) 0.023(3) 0.003(2) 0.003(2) 0.011(2)
C3 0.019(3) 0.017(3) 0.021(3) -0.002(2) -0.005(2) 0.003(2)
C4 0.020(3) 0.016(3) 0.031(3) 0.001(2) 0.006(2) 0.005(2)
C5 0.018(3) 0.011(3) 0.026(3) -0.002(2) -0.001(2) -0.002(2)
C6 0.022(3) 0.023(3) 0.023(3) -0.004(2) -0.007(2) 0.001(2)
C7 0.025(3) 0.029(3) 0.030(3) -0.006(2) 0.004(2) 0.007(3)
C8 0.028(3) 0.022(3) 0.024(3) 0.001(2) 0.006(2) 0.006(2)
C9 0.022(3) 0.015(3) 0.033(3) -0.006(2) -0.004(2) 0.006(2)
C10 0.018(3) 0.024(3) 0.029(3) -0.003(2) 0.000(2) 0.009(2)
C11 0.024(3) 0.017(3) 0.025(3) -0.002(2) -0.002(2) 0.004(2)
C12 0.020(3) 0.022(3) 0.025(3) -0.003(2) -0.010(2) 0.003(2)
C13 0.022(3) 0.013(3) 0.022(3) -0.001(2) -0.003(2) -0.001(2)
C14 0.021(3) 0.021(3) 0.028(3) -0.003(2) 0.002(2) 0.002(2)
C15 0.020(3) 0.018(3) 0.023(3) -0.003(2) -0.003(2) 0.004(2)
C16 0.030(3) 0.034(3) 0.021(3) -0.002(2) 0.004(2) 0.010(3)
C17 0.033(3) 0.024(3) 0.022(3) -0.010(2) -0.003(2) 0.012(3)
C18 0.032(3) 0.015(3) 0.025(3) -0.003(2) -0.001(2) 0.002(2)
C19 0.016(3) 0.015(3) 0.031(3) 0.003(2) 0.000(2) -0.001(2)
C20 0.016(3) 0.020(3) 0.034(3) -0.006(2) -0.001(2) 0.003(2)
C21 0.019(3) 0.025(3) 0.020(3) 0.000(2) -0.001(2) 0.005(2)
C22 0.020(3) 0.036(3) 0.029(3) -0.003(2) 0.002(2) 0.013(3)
C23 0.028(3) 0.025(3) 0.022(3) -0.002(2) 0.004(2) 0.003(3)
C24 0.019(3) 0.020(3) 0.025(3) -0.004(2) -0.008(2) 0.000(2)
C25 0.039(3) 0.020(3) 0.020(3) -0.004(2) 0.000(2) 0.014(3)
C26 0.016(3) 0.024(3) 0.024(3) -0.004(2) -0.008(2) 0.005(2)
C27 0.024(3) 0.022(3) 0.027(3) -0.003(2) -0.002(2) 0.006(2)
C28 0.024(3) 0.027(3) 0.027(3) 0.009(2) 0.000(2) 0.008(3)
C29 0.021(3) 0.020(3) 0.028(3) -0.005(2) -0.004(2) 0.007(2)
C30 0.030(3) 0.021(3) 0.030(3) -0.003(2) -0.007(2) 0.009(3)
C31 0.036(3) 0.031(3) 0.025(3) -0.011(2) -0.010(2) 0.013(3)
C32 0.023(3) 0.023(3) 0.028(3) 0.001(2) -0.004(2) 0.006(2)
C33 0.034(3) 0.027(3) 0.025(3) -0.002(2) -0.004(2) 0.004(3)
C34 0.021(3) 0.024(3) 0.029(3) 0.002(2) 0.004(2) 0.006(2)
C35 0.022(3) 0.029(3) 0.034(3) -0.013(2) 0.002(2) 0.008(3)
C36 0.028(3) 0.027(3) 0.022(3) 0.004(2) -0.001(2) 0.011(3)
C37 0.031(3) 0.026(3) 0.031(3) 0.000(2) 0.003(2) 0.012(3)
C38 0.027(3) 0.024(3) 0.026(3) -0.001(2) 0.001(2) 0.004(3)
C39 0.036(3) 0.028(3) 0.023(3) 0.003(2) 0.002(2) 0.011(3)
C40 0.041(3) 0.023(3) 0.030(3) 0.003(2) -0.005(2) 0.015(3)
C41 0.025(3) 0.047(4) 0.025(3) -0.011(2) 0.000(2) 0.018(3)
C42 0.021(3) 0.028(3) 0.031(3) 0.001(2) -0.001(2) 0.007(2)
C43 0.023(3) 0.033(3) 0.031(3) 0.002(2) -0.002(2) 0.011(3)
C44 0.024(3) 0.029(3) 0.030(3) 0.002(2) -0.004(2) 0.010(3)
C45 0.031(3) 0.027(3) 0.019(3) -0.003(2) -0.006(2) 0.011(3)
C46 0.030(3) 0.032(3) 0.027(3) -0.002(2) -0.010(2) 0.015(3)
C47 0.035(3) 0.027(3) 0.031(3) -0.007(2) -0.002(2) 0.011(3)
C48 0.020(3) 0.031(3) 0.031(3) -0.004(2) -0.012(2) 0.008(3)
C49 0.026(3) 0.027(3) 0.029(3) 0.002(2) -0.003(2) 0.004(3)
C50 0.030(3) 0.020(3) 0.027(3) -0.007(2) -0.006(2) 0.008(3)
C51 0.025(3) 0.022(3) 0.029(3) 0.003(2) -0.001(2) 0.009(2)
C52 0.028(3) 0.023(3) 0.028(3) -0.009(2) -0.005(2) 0.008(3)
C53 0.034(3) 0.044(4) 0.033(3) 0.005(3) 0.001(2) 0.015(3)
C54 0.034(3) 0.034(3) 0.021(3) 0.002(2) 0.006(2) 0.015(3)
C55 0.037(3) 0.041(4) 0.031(3) 0.002(3) -0.004(3) 0.021(3)
C56 0.039(3) 0.025(3) 0.026(3) 0.004(2) -0.001(2) 0.018(3)
C57 0.031(3) 0.034(3) 0.022(3) -0.002(2) 0.000(2) 0.002(3)
C58 0.029(3) 0.030(3) 0.028(3) -0.007(2) -0.006(2) 0.010(3)
C59 0.034(3) 0.029(3) 0.027(3) -0.013(2) -0.009(2) 0.015(3)
C60 0.036(3) 0.021(3) 0.027(3) -0.002(2) -0.002(2) 0.007(3)
C61 0.027(3) 0.021(3) 0.033(3) -0.004(2) -0.002(2) 0.010(2)
C62 0.038(3) 0.023(3) 0.034(3) 0.003(2) 0.006(2) 0.008(3)
C63 0.045(3) 0.015(3) 0.040(3) -0.005(2) -0.005(3) 0.009(3)
C64 0.037(3) 0.036(4) 0.045(3) 0.004(3) 0.006(3) 0.017(3)
C65 0.027(3) 0.035(3) 0.033(3) 0.006(2) -0.006(2) 0.012(3)
C66 0.032(3) 0.034(3) 0.035(3) 0.005(2) -0.007(2) 0.004(3)
C67 0.032(3) 0.027(3) 0.032(3) -0.002(2) -0.006(2) 0.013(3)
C68 0.034(3) 0.036(3) 0.028(3) -0.002(2) -0.004(2) 0.014(3)
C69 0.023(3) 0.033(3) 0.032(3) -0.002(2) 0.002(2) 0.010(3)
C70 0.027(3) 0.036(3) 0.030(3) 0.000(2) -0.006(2) 0.010(3)
C71 0.044(3) 0.024(3) 0.031(3) -0.007(2) -0.004(3) 0.014(3)
C72 0.029(3) 0.045(4) 0.026(3) -0.009(2) 0.001(2) 0.014(3)
C73 0.036(3) 0.039(4) 0.035(3) -0.007(3) 0.002(3) 0.019(3)
C74 0.040(3) 0.024(3) 0.032(3) -0.003(2) -0.001(2) 0.009(3)
C75 0.042(3) 0.028(3) 0.037(3) -0.002(2) -0.002(3) 0.008(3)
C76 0.028(3) 0.034(3) 0.035(3) -0.003(2) 0.003(2) 0.015(3)
C77 0.030(3) 0.042(4) 0.038(3) 0.010(3) -0.006(3) 0.000(3)
C78 0.043(4) 0.032(3) 0.037(3) -0.007(3) -0.016(3) 0.015(3)
C79 0.026(3) 0.033(3) 0.044(3) -0.003(2) 0.000(2) 0.005(3)
C80 0.027(3) 0.036(3) 0.043(3) 0.000(3) -0.004(2) 0.007(3)
C81 0.032(3) 0.044(4) 0.039(3) -0.001(3) 0.002(2) 0.005(3)
C82 0.032(3) 0.038(4) 0.045(3) -0.014(3) -0.011(3) 0.013(3)
C83 0.043(4) 0.050(4) 0.031(3) -0.007(3) -0.012(3) 0.023(3)
C84 0.040(4) 0.031(3) 0.042(3) 0.000(3) 0.004(3) 0.012(3)
C85 0.030(3) 0.038(3) 0.039(3) 0.004(3) 0.009(2) 0.000(3)
C86 0.039(3) 0.028(3) 0.058(4) -0.004(3) 0.009(3) 0.011(3)
C87 0.049(4) 0.037(4) 0.038(3) -0.007(3) 0.004(3) 0.006(3)
C88 0.060(4) 0.028(4) 0.062(4) 0.006(3) -0.020(3) 0.010(3)
C89 0.041(4) 0.047(4) 0.056(4) 0.005(3) 0.020(3) 0.020(3)
C90 0.041(4) 0.043(4) 0.051(3) 0.006(3) -0.010(3) 0.009(3)
C91 0.039(3) 0.033(3) 0.043(3) 0.000(3) -0.004(3) 0.008(3)
C92 0.069(4) 0.057(4) 0.031(3) -0.004(3) 0.007(3) 0.005(3)
C93 0.051(4) 0.045(4) 0.057(4) -0.002(3) -0.015(3) 0.012(3)
C94 0.038(3) 0.030(3) 0.059(4) -0.007(3) -0.013(3) 0.008(3)
C95 0.040(3) 0.040(3) 0.031(3) 0.004(2) -0.009(2) 0.003(3)
C96 0.030(3) 0.072(5) 0.041(3) -0.011(3) 0.001(3) 0.005(3)
C97 0.035(3) 0.032(3) 0.051(3) 0.004(3) 0.013(3) 0.009(3)
C98 0.047(4) 0.036(3) 0.042(3) 0.005(3) -0.004(3) 0.009(3)
C99 0.052(4) 0.047(4) 0.048(4) -0.007(3) -0.026(3) 0.024(4)
C100 0.038(4) 0.045(4) 0.054(4) -0.016(3) 0.007(3) 0.010(3)
C101 0.055(4) 0.050(4) 0.041(3) 0.001(3) -0.004(3) 0.000(3)
C102 0.052(4) 0.039(4) 0.044(3) -0.011(3) -0.005(3) 0.002(3)
C103 0.052(4) 0.047(4) 0.040(3) -0.011(3) 0.014(3) 0.021(3)
C104 0.038(3) 0.032(3) 0.064(4) -0.004(3) -0.012(3) 0.011(3)
C105 0.070(4) 0.047(4) 0.037(3) 0.013(3) 0.016(3) 0.013(3)
C106 0.037(4) 0.053(4) 0.072(4) -0.001(3) -0.011(3) -0.002(3)
C107 0.063(4) 0.040(4) 0.053(4) 0.005(3) 0.000(3) -0.007(3)
C108 0.056(4) 0.047(4) 0.078(4) 0.001(3) 0.018(3) 0.014(3)
C109 0.145(7) 0.048(4) 0.040(4) -0.004(3) -0.022(4) 0.028(4)
C110 0.095(5) 0.044(4) 0.038(3) -0.015(3) -0.015(3) 0.030(4)
C111 0.034(4) 0.057(4) 0.095(5) 0.003(4) 0.014(3) -0.001(3)
C114 0.179(8) 0.058(5) 0.038(4) 0.004(3) 0.010(4) 0.052(5)
C118 0.075(5) 0.082(5) 0.063(4) 0.031(4) -0.022(4) 0.007(4)
C119 0.093(6) 0.076(5) 0.071(5) -0.021(4) 0.032(4) 0.023(4)
O201 0.165(8) 0.164(7) 0.160(7) 0.013(6) 0.012(6) -0.007(6)
C201 0.267(15) 0.161(11) 0.120(8) -0.037(7) 0.090(9) 0.029(10)
C200 0.123(9) 0.285(16) 0.185(11) 0.082(10) 0.062(8) 0.091(10)
C202 0.123(11) 0.081(8) 0.202(14) 0.039(8) 0.011(9) 0.012(7)

_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 C122 1.861(6) . ?
Si1 C116 1.863(6) . ?
Si1 C112 1.881(6) . ?
Si1 C96 1.917(6) . ?
C112 H11I 0.9600 . ?
C112 H11J 0.9600 . ?
C112 H11K 0.9600 . ?
C116 H11R 0.9600 . ?
C116 H11S 0.9600 . ?
C116 H11T 0.9600 . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
Si1A C96 1.801(11) . ?
Si1A C16A 1.853(14) . ?
Si1A C22A 1.861(14) . ?
Si1A C12A 1.902(14) . ?
C12A H12J 0.9600 . ?
C12A H12K 0.9600 . ?
C12A H12L 0.9600 . ?
C22A H22B 0.9600 . ?
C22A H22C 0.9600 . ?
C22A H22D 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C16A H16D 0.9600 . ?
Si2 C66 1.857(4) . ?
Si2 C51 1.866(5) . ?
Si2 C87 1.867(5) . ?
Si2 C95 1.867(4) . ?
Si3 C79 1.866(5) . ?
Si3 C85 1.868(5) . ?
Si3 C61 1.868(5) . ?
Si3 C98 1.868(5) . ?
Si4 C81 1.852(5) . ?
Si4 C90 1.858(5) . ?
Si4 C86 1.860(5) . ?
Si4 C22 1.862(5) . ?
Si5 C104 1.843(5) . ?
Si5 C91 1.852(5) . ?
Si5 C76 1.857(5) . ?
Si5 C111 1.872(5) . ?
Si6 C93 1.856(5) . ?
Si6 C102 1.856(5) . ?
Si6 C101 1.860(5) . ?
Si6 C62 1.860(5) . ?
Si7 C106 1.854(5) . ?
Si7 C75 1.858(5) . ?
Si7 C97 1.867(5) . ?
Si7 C70 1.868(5) . ?
Si8 C107 1.854(5) . ?
Si8 C63 1.854(5) . ?
Si8 C92 1.859(5) . ?
Si8 C108 1.869(5) . ?
Si9 C118 1.847(6) . ?
Si9 C105 1.858(5) . ?
Si9 C114 1.860(6) . ?
Si9 C74 1.861(5) . ?
Si10 C119 1.843(6) . ?
Si10 C71 1.859(5) . ?
Si10 C110 1.862(5) . ?
Si10 C109 1.863(5) . ?
Si11 C115 1.806(6) . ?
Si11 C117 1.816(7) . ?
Si11 C123 1.832(6) . ?
Si11 C77 1.863(5) . ?
C115 H11O 0.9600 . ?
C115 H11P 0.9600 . ?
C115 H11Q 0.9600 . ?
C117 H11U 0.9600 . ?
C117 H11V 0.9600 . ?
C117 H11W 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C123 H12I 0.9600 . ?
Si12 C80 1.844(5) . ?
Si12 C48 1.858(5) . ?
Si12 C100 1.859(5) . ?
Si12 C94 1.867(5) . ?
C1 C14 1.357(5) . ?
C1 C13 1.434(6) . ?
C1 C21 1.495(6) . ?
C2 C69 1.412(6) . ?
C2 C4 1.418(6) . ?
C2 C8 1.430(6) . ?
C3 C43 1.410(6) . ?
C3 C13 1.428(6) . ?
C3 C19 1.428(6) . ?
C4 C60 1.373(6) . ?
C4 C9 1.501(6) . ?
C5 C7 1.408(6) . ?
C5 C15 1.429(6) . ?
C5 C11 1.430(6) . ?
C6 C19 1.372(6) . ?
C6 C14 1.410(6) . ?
C6 H6A 0.9300 . ?
C7 C57 1.361(6) . ?
C7 H7A 0.9300 . ?
C8 C47 1.425(6) . ?
C8 C18 1.426(6) . ?
C9 C61 1.343(6) . ?
C9 C29 1.503(6) . ?
C10 C51 1.342(6) . ?
C10 C26 1.502(6) . ?
C10 C21 1.506(6) . ?
C11 C46 1.371(6) . ?
C11 C29 1.491(6) . ?
C12 C24 1.414(6) . ?
C12 C67 1.416(6) . ?
C12 C26 1.438(6) . ?
C13 C32 1.413(6) . ?
C14 H14A 0.9300 . ?
C15 C42 1.416(6) . ?
C15 C20 1.424(6) . ?
C16 C20 1.359(6) . ?
C16 C46 1.413(6) . ?
C16 H16A 0.9300 . ?
C17 C58 1.372(6) . ?
C17 C31 1.422(6) . ?
C17 C30 1.484(6) . ?
C18 C40 1.372(6) . ?
C18 C52 1.494(6) . ?
C19 C45 1.506(6) . ?
C20 C23 1.508(6) . ?
C21 C48 1.355(6) . ?
C22 C29 1.348(6) . ?
C22 H22A 0.9300 . ?
C23 C76 1.349(6) . ?
C23 C41 1.496(6) . ?
C24 C27 1.426(6) . ?
C24 C49 1.426(6) . ?
C25 C74 1.344(6) . ?
C25 C36 1.502(6) . ?
C25 C34 1.507(6) . ?
C26 C38 1.355(6) . ?
C27 C37 1.363(6) . ?
C27 C34 1.495(6) . ?
C28 C39 1.414(6) . ?
C28 C64 1.414(6) . ?
C28 C56 1.436(6) . ?
C30 C71 1.343(6) . ?
C30 C52 1.512(6) . ?
C31 C78 1.409(6) . ?
C31 C59 1.422(6) . ?
C32 C33 1.372(6) . ?
C32 H32A 0.9300 . ?
C33 C72 1.393(6) . ?
C33 H33A 0.9300 . ?
C34 C62 1.345(6) . ?
C35 C68 1.372(6) . ?
C35 C59 1.438(6) . ?
C35 C41 1.493(6) . ?
C36 C54 1.366(6) . ?
C36 C56 1.434(6) . ?
C37 C38 1.410(6) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C50 1.381(6) . ?
C39 C44 1.481(6) . ?
C40 C60 1.399(6) . ?
C40 H40A 0.9300 . ?
C41 C96 1.342(6) . ?
C42 C65 1.356(6) . ?
C42 H42A 0.9300 . ?
C43 C72 1.356(6) . ?
C43 H43A 0.9300 . ?
C44 C77 1.350(6) . ?
C44 C45 1.508(6) . ?
C45 C70 1.337(6) . ?
C46 H46A 0.9300 . ?
C47 C83 1.355(6) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 C53 1.374(6) . ?
C49 H49A 0.9300 . ?
C50 C54 1.406(6) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C63 1.337(6) . ?
C53 C73 1.383(6) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 C69 1.376(6) . ?
C55 C83 1.393(6) . ?
C55 H55A 0.9300 . ?
C56 C84 1.427(6) . ?
C57 C65 1.401(6) . ?
C57 H57A 0.9300 . ?
C58 C68 1.393(6) . ?
C58 H58A 0.9300 . ?
C59 C82 1.418(6) . ?
C60 H60A 0.9300 . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 H63A 0.9300 . ?
C64 C89 1.360(7) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C73 1.374(6) . ?
C67 H67A 0.9300 . ?
C68 H68A 0.9300 . ?
C69 H69A 0.9300 . ?
C70 H70A 0.9300 . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?
C73 H73A 0.9300 . ?
C74 H74A 0.9300 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9300 . ?
C77 H77A 0.9300 . ?
C78 C88 1.360(7) . ?
C78 H78A 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C99 1.374(7) . ?
C82 H82A 0.9300 . ?
C83 H83A 0.9300 . ?
C84 C103 1.360(6) . ?
C84 H84A 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 C99 1.383(7) . ?
C88 H88A 0.9300 . ?
C89 C103 1.412(7) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9300 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9300 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C103 H10J 0.9300 . ?
C104 H10K 0.9600 . ?
C104 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C105 H10N 0.9600 . ?
C105 H10O 0.9600 . ?
C105 H10P 0.9600 . ?
C106 H10Q 0.9600 . ?
C106 H10R 0.9600 . ?
C106 H10S 0.9600 . ?
C107 H10T 0.9600 . ?
C107 H10U 0.9600 . ?
C107 H10V 0.9600 . ?
C108 H10W 0.9600 . ?
C108 H10X 0.9600 . ?
C108 H10Y 0.9600 . ?
C109 H10Z 0.9600 . ?
C109 H11A 0.9600 . ?
C109 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C110 H11D 0.9600 . ?
C110 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C111 H11G 0.9600 . ?
C111 H11H 0.9600 . ?
C114 H11L 0.9600 . ?
C114 H11M 0.9600 . ?
C114 H11N 0.9600 . ?
C118 H11X 0.9600 . ?
C118 H11Y 0.9600 . ?
C118 H11Z 0.9600 . ?
C119 H12A 0.9600 . ?
C119 H12B 0.9600 . ?
C119 H12C 0.9600 . ?
O201 C202 1.273(11) . ?
C201 C202 1.487(14) . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
C200 C202 1.529(13) . ?
C200 H20D 0.9600 . ?
C200 H20E 0.9600 . ?
C200 H20F 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
C122 Si1 C116 108.9(3) . . ?
C122 Si1 C112 107.5(3) . . ?
C116 Si1 C112 109.7(3) . . ?
C122 Si1 C96 105.3(3) . . ?
C116 Si1 C96 110.9(3) . . ?
C112 Si1 C96 114.3(3) . . ?
Si1 C112 H11I 109.5 . . ?
Si1 C112 H11J 109.5 . . ?
H11I C112 H11J 109.5 . . ?
Si1 C112 H11K 109.5 . . ?
H11I C112 H11K 109.5 . . ?
H11J C112 H11K 109.5 . . ?
Si1 C116 H11R 109.5 . . ?
Si1 C116 H11S 109.5 . . ?
H11R C116 H11S 109.5 . . ?
Si1 C116 H11T 109.5 . . ?
H11R C116 H11T 109.5 . . ?
H11S C116 H11T 109.5 . . ?
Si1 C122 H12D 109.5 . . ?
Si1 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
Si1 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C96 Si1A C16A 119.8(16) . . ?
C96 Si1A C22A 115.5(13) . . ?
C16A Si1A C22A 110.3(11) . . ?
C96 Si1A C12A 94.3(12) . . ?
C16A Si1A C12A 107.8(10) . . ?
C22A Si1A C12A 106.8(10) . . ?
Si1A C12A H12J 109.5 . . ?
Si1A C12A H12K 109.5 . . ?
H12J C12A H12K 109.5 . . ?
Si1A C12A H12L 109.5 . . ?
H12J C12A H12L 109.5 . . ?
H12K C12A H12L 109.5 . . ?
Si1A C22A H22B 109.5 . . ?
Si1A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
Si1A C22A H22D 109.5 . . ?
H22B C22A H22D 109.5 . . ?
H22C C22A H22D 109.5 . . ?
Si1A C16A H16B 109.5 . . ?
Si1A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
Si1A C16A H16D 109.5 . . ?
H16B C16A H16D 109.5 . . ?
H16C C16A H16D 109.5 . . ?
C66 Si2 C51 111.6(2) . . ?
C66 Si2 C87 108.1(2) . . ?
C51 Si2 C87 113.7(2) . . ?
C66 Si2 C95 109.7(2) . . ?
C51 Si2 C95 103.7(2) . . ?
C87 Si2 C95 110.0(2) . . ?
C79 Si3 C85 110.2(2) . . ?
C79 Si3 C61 110.1(2) . . ?
C85 Si3 C61 104.0(2) . . ?
C79 Si3 C98 108.6(2) . . ?
C85 Si3 C98 109.7(2) . . ?
C61 Si3 C98 114.2(2) . . ?
C81 Si4 C90 108.5(2) . . ?
C81 Si4 C86 110.7(2) . . ?
C90 Si4 C86 109.2(2) . . ?
C81 Si4 C22 112.8(2) . . ?
C90 Si4 C22 111.4(2) . . ?
C86 Si4 C22 104.1(2) . . ?
C104 Si5 C91 110.2(2) . . ?
C104 Si5 C76 112.2(2) . . ?
C91 Si5 C76 111.5(2) . . ?
C104 Si5 C111 109.0(3) . . ?
C91 Si5 C111 109.6(2) . . ?
C76 Si5 C111 104.1(2) . . ?
C93 Si6 C102 107.9(3) . . ?
C93 Si6 C101 110.4(2) . . ?
C102 Si6 C101 108.2(2) . . ?
C93 Si6 C62 112.6(2) . . ?
C102 Si6 C62 104.6(2) . . ?
C101 Si6 C62 112.8(2) . . ?
C106 Si7 C75 109.5(2) . . ?
C106 Si7 C97 106.9(2) . . ?
C75 Si7 C97 109.9(2) . . ?
C106 Si7 C70 105.3(2) . . ?
C75 Si7 C70 110.7(2) . . ?
C97 Si7 C70 114.3(2) . . ?
C107 Si8 C63 105.5(2) . . ?
C107 Si8 C92 107.8(2) . . ?
C63 Si8 C92 112.7(2) . . ?
C107 Si8 C108 107.5(3) . . ?
C63 Si8 C108 111.4(2) . . ?
C92 Si8 C108 111.5(3) . . ?
C118 Si9 C105 108.7(3) . . ?
C118 Si9 C114 111.9(3) . . ?
C105 Si9 C114 108.1(3) . . ?
C118 Si9 C74 110.9(2) . . ?
C105 Si9 C74 107.3(2) . . ?
C114 Si9 C74 109.8(2) . . ?
C119 Si10 C71 112.8(3) . . ?
C119 Si10 C110 108.3(3) . . ?
C71 Si10 C110 107.8(2) . . ?
C119 Si10 C109 109.7(3) . . ?
C71 Si10 C109 108.9(2) . . ?
C110 Si10 C109 109.2(3) . . ?
C115 Si11 C117 109.1(4) . . ?
C115 Si11 C123 111.2(4) . . ?
C117 Si11 C123 108.2(3) . . ?
C115 Si11 C77 114.2(3) . . ?
C117 Si11 C77 108.5(3) . . ?
C123 Si11 C77 105.5(3) . . ?
Si11 C115 H11O 109.5 . . ?
Si11 C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
Si11 C115 H11Q 109.5 . . ?
H11O C115 H11Q 109.5 . . ?
H11P C115 H11Q 109.5 . . ?
Si11 C117 H11U 109.5 . . ?
Si11 C117 H11V 109.5 . . ?
H11U C117 H11V 109.5 . . ?
Si11 C117 H11W 109.5 . . ?
H11U C117 H11W 109.5 . . ?
H11V C117 H11W 109.5 . . ?
Si11 C123 H12G 109.5 . . ?
Si11 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
Si11 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C80 Si12 C48 113.8(2) . . ?
C80 Si12 C100 108.6(2) . . ?
C48 Si12 C100 111.6(2) . . ?
C80 Si12 C94 109.7(2) . . ?
C48 Si12 C94 103.7(2) . . ?
C100 Si12 C94 109.4(2) . . ?
C14 C1 C13 118.8(4) . . ?
C14 C1 C21 119.9(4) . . ?
C13 C1 C21 121.1(4) . . ?
C69 C2 C4 122.1(4) . . ?
C69 C2 C8 118.5(4) . . ?
C4 C2 C8 119.4(4) . . ?
C43 C3 C13 117.9(4) . . ?
C43 C3 C19 122.8(4) . . ?
C13 C3 C19 119.3(4) . . ?
C60 C4 C2 118.8(4) . . ?
C60 C4 C9 119.9(4) . . ?
C2 C4 C9 121.2(4) . . ?
C7 C5 C15 118.4(4) . . ?
C7 C5 C11 121.9(4) . . ?
C15 C5 C11 119.7(4) . . ?
C19 C6 C14 121.6(4) . . ?
C19 C6 H6A 119.2 . . ?
C14 C6 H6A 119.2 . . ?
C57 C7 C5 122.2(4) . . ?
C57 C7 H7A 118.9 . . ?
C5 C7 H7A 118.9 . . ?
C47 C8 C18 122.2(4) . . ?
C47 C8 C2 118.0(4) . . ?
C18 C8 C2 119.8(4) . . ?
C61 C9 C4 120.1(4) . . ?
C61 C9 C29 122.4(4) . . ?
C4 C9 C29 117.5(4) . . ?
C51 C10 C26 120.6(4) . . ?
C51 C10 C21 121.8(4) . . ?
C26 C10 C21 117.6(4) . . ?
C46 C11 C5 118.1(4) . . ?
C46 C11 C29 120.2(4) . . ?
C5 C11 C29 121.7(4) . . ?
C24 C12 C67 119.9(4) . . ?
C24 C12 C26 118.4(4) . . ?
C67 C12 C26 121.5(4) . . ?
C32 C13 C3 118.6(4) . . ?
C32 C13 C1 121.7(4) . . ?
C3 C13 C1 119.8(4) . . ?
C1 C14 C6 121.6(4) . . ?
C1 C14 H14A 119.2 . . ?
C6 C14 H14A 119.2 . . ?
C42 C15 C20 122.5(4) . . ?
C42 C15 C5 117.5(4) . . ?
C20 C15 C5 120.0(4) . . ?
C20 C16 C46 121.7(4) . . ?
C20 C16 H16A 119.2 . . ?
C46 C16 H16A 119.2 . . ?
C58 C17 C31 118.9(5) . . ?
C58 C17 C30 120.3(4) . . ?
C31 C17 C30 120.8(4) . . ?
C40 C18 C8 118.7(4) . . ?
C40 C18 C52 119.6(4) . . ?
C8 C18 C52 121.6(4) . . ?
C6 C19 C3 118.7(4) . . ?
C6 C19 C45 119.1(4) . . ?
C3 C19 C45 122.2(4) . . ?
C16 C20 C15 118.6(4) . . ?
C16 C20 C23 119.2(4) . . ?
C15 C20 C23 122.1(4) . . ?
C48 C21 C1 121.5(4) . . ?
C48 C21 C10 121.9(4) . . ?
C1 C21 C10 116.6(4) . . ?
C29 C22 Si4 133.5(4) . . ?
C29 C22 H22A 113.2 . . ?
Si4 C22 H22A 113.2 . . ?
C76 C23 C41 121.3(4) . . ?
C76 C23 C20 122.0(4) . . ?
C41 C23 C20 116.7(4) . . ?
C12 C24 C27 120.9(4) . . ?
C12 C24 C49 117.8(4) . . ?
C27 C24 C49 121.3(4) . . ?
C74 C25 C36 122.9(4) . . ?
C74 C25 C34 121.4(4) . . ?
C36 C25 C34 115.5(4) . . ?
C38 C26 C12 119.3(4) . . ?
C38 C26 C10 119.8(4) . . ?
C12 C26 C10 120.9(4) . . ?
C37 C27 C24 118.0(4) . . ?
C37 C27 C34 120.5(4) . . ?
C24 C27 C34 121.5(4) . . ?
C39 C28 C64 122.8(5) . . ?
C39 C28 C56 119.4(4) . . ?
C64 C28 C56 117.8(5) . . ?
C22 C29 C11 122.1(4) . . ?
C22 C29 C9 121.2(4) . . ?
C11 C29 C9 116.6(4) . . ?
C71 C30 C17 123.5(4) . . ?
C71 C30 C52 121.6(4) . . ?
C17 C30 C52 114.7(4) . . ?
C78 C31 C59 118.1(4) . . ?
C78 C31 C17 122.0(5) . . ?
C59 C31 C17 119.8(4) . . ?
C33 C32 C13 120.8(4) . . ?
C33 C32 H32A 119.6 . . ?
C13 C32 H32A 119.6 . . ?
C32 C33 C72 120.4(4) . . ?
C32 C33 H33A 119.8 . . ?
C72 C33 H33A 119.8 . . ?
C62 C34 C27 121.9(4) . . ?
C62 C34 C25 122.5(4) . . ?
C27 C34 C25 115.6(4) . . ?
C68 C35 C59 118.8(5) . . ?
C68 C35 C41 119.7(4) . . ?
C59 C35 C41 121.5(4) . . ?
C54 C36 C56 118.5(5) . . ?
C54 C36 C25 119.8(4) . . ?
C56 C36 C25 121.7(4) . . ?
C27 C37 C38 121.8(4) . . ?
C27 C37 H37A 119.1 . . ?
C38 C37 H37A 119.1 . . ?
C26 C38 C37 121.4(4) . . ?
C26 C38 H38A 119.3 . . ?
C37 C38 H38A 119.3 . . ?
C50 C39 C28 118.8(5) . . ?
C50 C39 C44 119.5(4) . . ?
C28 C39 C44 121.6(4) . . ?
C18 C40 C60 121.2(4) . . ?
C18 C40 H40A 119.4 . . ?
C60 C40 H40A 119.4 . . ?
C96 C41 C35 119.6(5) . . ?
C96 C41 C23 121.5(5) . . ?
C35 C41 C23 118.8(4) . . ?
C65 C42 C15 122.3(4) . . ?
C65 C42 H42A 118.9 . . ?
C15 C42 H42A 118.9 . . ?
C72 C43 C3 122.0(4) . . ?
C72 C43 H43A 119.0 . . ?
C3 C43 H43A 119.0 . . ?
C77 C44 C39 121.9(4) . . ?
C77 C44 C45 119.9(4) . . ?
C39 C44 C45 118.0(4) . . ?
C70 C45 C19 123.9(4) . . ?
C70 C45 C44 121.4(4) . . ?
C19 C45 C44 114.6(4) . . ?
C11 C46 C16 121.8(4) . . ?
C11 C46 H46A 119.1 . . ?
C16 C46 H46A 119.1 . . ?
C83 C47 C8 121.1(5) . . ?
C83 C47 H47A 119.5 . . ?
C8 C47 H47A 119.5 . . ?
C21 C48 Si12 132.5(4) . . ?
C21 C48 H48A 113.7 . . ?
Si12 C48 H48A 113.7 . . ?
C53 C49 C24 120.9(4) . . ?
C53 C49 H49A 119.5 . . ?
C24 C49 H49A 119.5 . . ?
C39 C50 C54 121.9(4) . . ?
C39 C50 H50A 119.1 . . ?
C54 C50 H50A 119.1 . . ?
C10 C51 Si2 130.8(4) . . ?
C10 C51 H51A 114.6 . . ?
Si2 C51 H51A 114.6 . . ?
C63 C52 C18 121.7(4) . . ?
C63 C52 C30 123.1(4) . . ?
C18 C52 C30 115.2(4) . . ?
C49 C53 C73 120.4(5) . . ?
C49 C53 H53A 119.8 . . ?
C73 C53 H53A 119.8 . . ?
C36 C54 C50 121.4(4) . . ?
C36 C54 H54A 119.3 . . ?
C50 C54 H54A 119.3 . . ?
C69 C55 C83 119.5(4) . . ?
C69 C55 H55A 120.3 . . ?
C83 C55 H55A 120.3 . . ?
C84 C56 C36 121.4(5) . . ?
C84 C56 C28 118.5(4) . . ?
C36 C56 C28 120.0(4) . . ?
C7 C57 C65 119.6(4) . . ?
C7 C57 H57A 120.2 . . ?
C65 C57 H57A 120.2 . . ?
C17 C58 C68 121.8(4) . . ?
C17 C58 H58A 119.1 . . ?
C68 C58 H58A 119.1 . . ?
C82 C59 C31 119.3(4) . . ?
C82 C59 C35 121.4(5) . . ?
C31 C59 C35 119.3(4) . . ?
C4 C60 C40 121.9(4) . . ?
C4 C60 H60A 119.1 . . ?
C40 C60 H60A 119.1 . . ?
C9 C61 Si3 131.1(4) . . ?
C9 C61 H61A 114.5 . . ?
Si3 C61 H61A 114.5 . . ?
C34 C62 Si6 129.9(4) . . ?
C34 C62 H62A 115.0 . . ?
Si6 C62 H62A 115.0 . . ?
C52 C63 Si8 130.6(4) . . ?
C52 C63 H63A 114.7 . . ?
Si8 C63 H63A 114.7 . . ?
C89 C64 C28 121.9(5) . . ?
C89 C64 H64A 119.1 . . ?
C28 C64 H64A 119.1 . . ?
C42 C65 C57 120.1(4) . . ?
C42 C65 H65A 120.0 . . ?
C57 C65 H65A 120.0 . . ?
Si2 C66 H66A 109.5 . . ?
Si2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C73 C67 C12 120.0(4) . . ?
C73 C67 H67A 120.0 . . ?
C12 C67 H67A 120.0 . . ?
C35 C68 C58 121.4(4) . . ?
C35 C68 H68A 119.3 . . ?
C58 C68 H68A 119.3 . . ?
C55 C69 C2 121.5(5) . . ?
C55 C69 H69A 119.3 . . ?
C2 C69 H69A 119.3 . . ?
C45 C70 Si7 133.4(4) . . ?
C45 C70 H70A 113.3 . . ?
Si7 C70 H70A 113.3 . . ?
C30 C71 Si10 131.9(4) . . ?
C30 C71 H71A 114.0 . . ?
Si10 C71 H71A 114.0 . . ?
C43 C72 C33 120.1(4) . . ?
C43 C72 H72A 120.0 . . ?
C33 C72 H72A 120.0 . . ?
C67 C73 C53 121.0(5) . . ?
C67 C73 H73A 119.5 . . ?
C53 C73 H73A 119.5 . . ?
C25 C74 Si9 130.8(4) . . ?
C25 C74 H74A 114.6 . . ?
Si9 C74 H74A 114.6 . . ?
Si7 C75 H75A 109.5 . . ?
Si7 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si7 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C23 C76 Si5 133.5(4) . . ?
C23 C76 H76A 113.3 . . ?
Si5 C76 H76A 113.3 . . ?
C44 C77 Si11 133.4(4) . . ?
C44 C77 H77A 113.3 . . ?
Si11 C77 H77A 113.3 . . ?
C88 C78 C31 121.8(5) . . ?
C88 C78 H78A 119.1 . . ?
C31 C78 H78A 119.1 . . ?
Si3 C79 H79A 109.5 . . ?
Si3 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
Si3 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si12 C80 H80A 109.5 . . ?
Si12 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
Si12 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si4 C81 H81A 109.5 . . ?
Si4 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
Si4 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C99 C82 C59 119.3(5) . . ?
C99 C82 H82A 120.3 . . ?
C59 C82 H82A 120.3 . . ?
C47 C83 C55 121.3(5) . . ?
C47 C83 H83A 119.3 . . ?
C55 C83 H83A 119.3 . . ?
C103 C84 C56 121.4(5) . . ?
C103 C84 H84A 119.3 . . ?
C56 C84 H84A 119.3 . . ?
Si3 C85 H85A 109.5 . . ?
Si3 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
Si3 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si4 C86 H86A 109.5 . . ?
Si4 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
Si4 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si2 C87 H87A 109.5 . . ?
Si2 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
Si2 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C78 C88 C99 119.7(5) . . ?
C78 C88 H88A 120.2 . . ?
C99 C88 H88A 120.2 . . ?
C64 C89 C103 120.5(5) . . ?
C64 C89 H89A 119.7 . . ?
C103 C89 H89A 119.7 . . ?
Si4 C90 H90A 109.5 . . ?
Si4 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
Si4 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si5 C91 H91A 109.5 . . ?
Si5 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
Si5 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si8 C92 H92A 109.5 . . ?
Si8 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
Si8 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si6 C93 H93A 109.5 . . ?
Si6 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
Si6 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si12 C94 H94A 109.5 . . ?
Si12 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
Si12 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si2 C95 H95A 109.5 . . ?
Si2 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
Si2 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C41 C96 Si1A 147.1(5) . . ?
C41 C96 Si1 126.6(4) . . ?
Si1A C96 Si1 32.2(4) . . ?
C41 C96 H96A 116.7 . . ?
Si1A C96 H96A 90.4 . . ?
Si1 C96 H96A 116.7 . . ?
Si7 C97 H97A 109.5 . . ?
Si7 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
Si7 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si3 C98 H98A 109.5 . . ?
Si3 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
Si3 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C82 C99 C88 121.8(5) . . ?
C82 C99 H99A 119.1 . . ?
C88 C99 H99A 119.1 . . ?
Si12 C100 H10A 109.5 . . ?
Si12 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
Si12 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Si6 C101 H10D 109.5 . . ?
Si6 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
Si6 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
Si6 C102 H10G 109.5 . . ?
Si6 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
Si6 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C84 C103 C89 119.8(5) . . ?
C84 C103 H10J 120.1 . . ?
C89 C103 H10J 120.1 . . ?
Si5 C104 H10K 109.5 . . ?
Si5 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
Si5 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
Si9 C105 H10N 109.5 . . ?
Si9 C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
Si9 C105 H10P 109.5 . . ?
H10N C105 H10P 109.5 . . ?
H10O C105 H10P 109.5 . . ?
Si7 C106 H10Q 109.5 . . ?
Si7 C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
Si7 C106 H10S 109.5 . . ?
H10Q C106 H10S 109.5 . . ?
H10R C106 H10S 109.5 . . ?
Si8 C107 H10T 109.5 . . ?
Si8 C107 H10U 109.5 . . ?
H10T C107 H10U 109.5 . . ?
Si8 C107 H10V 109.5 . . ?
H10T C107 H10V 109.5 . . ?
H10U C107 H10V 109.5 . . ?
Si8 C108 H10W 109.5 . . ?
Si8 C108 H10X 109.5 . . ?
H10W C108 H10X 109.5 . . ?
Si8 C108 H10Y 109.5 . . ?
H10W C108 H10Y 109.5 . . ?
H10X C108 H10Y 109.5 . . ?
Si10 C109 H10Z 109.5 . . ?
Si10 C109 H11A 109.5 . . ?
H10Z C109 H11A 109.5 . . ?
Si10 C109 H11B 109.5 . . ?
H10Z C109 H11B 109.5 . . ?
H11A C109 H11B 109.5 . . ?
Si10 C110 H11C 109.5 . . ?
Si10 C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?
Si10 C110 H11E 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
Si5 C111 H11F 109.5 . . ?
Si5 C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
Si5 C111 H11H 109.5 . . ?
H11F C111 H11H 109.5 . . ?
H11G C111 H11H 109.5 . . ?
Si9 C114 H11L 109.5 . . ?
Si9 C114 H11M 109.5 . . ?
H11L C114 H11M 109.5 . . ?
Si9 C114 H11N 109.5 . . ?
H11L C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
Si9 C118 H11X 109.5 . . ?
Si9 C118 H11Y 109.5 . . ?
H11X C118 H11Y 109.5 . . ?
Si9 C118 H11Z 109.5 . . ?
H11X C118 H11Z 109.5 . . ?
H11Y C118 H11Z 109.5 . . ?
Si10 C119 H12A 109.5 . . ?
Si10 C119 H12B 109.5 . . ?
H12A C119 H12B 109.5 . . ?
Si10 C119 H12C 109.5 . . ?
H12A C119 H12C 109.5 . . ?
H12B C119 H12C 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C202 C200 H20D 109.5 . . ?
C202 C200 H20E 109.5 . . ?
H20D C200 H20E 109.5 . . ?
C202 C200 H20F 109.5 . . ?
H20D C200 H20F 109.5 . . ?
H20E C200 H20F 109.5 . . ?
O201 C202 C201 120.4(12) . . ?
O201 C202 C200 119.0(13) . . ?
C201 C202 C200 120.5(11) . . ?

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
C69 C2 C4 C60 -179.0(4) . . . . ?
C8 C2 C4 C60 2.3(6) . . . . ?
C69 C2 C4 C9 3.0(6) . . . . ?
C8 C2 C4 C9 -175.6(4) . . . . ?
C15 C5 C7 C57 -2.7(7) . . . . ?
C11 C5 C7 C57 177.6(4) . . . . ?
C69 C2 C8 C47 -4.1(6) . . . . ?
C4 C2 C8 C47 174.6(4) . . . . ?
C69 C2 C8 C18 177.7(4) . . . . ?
C4 C2 C8 C18 -3.6(6) . . . . ?
C60 C4 C9 C61 -75.7(6) . . . . ?
C2 C4 C9 C61 102.2(5) . . . . ?
C60 C4 C9 C29 104.1(5) . . . . ?
C2 C4 C9 C29 -78.0(5) . . . . ?
C7 C5 C11 C46 176.4(4) . . . . ?
C15 C5 C11 C46 -3.3(6) . . . . ?
C7 C5 C11 C29 -6.3(7) . . . . ?
C15 C5 C11 C29 174.0(4) . . . . ?
C43 C3 C13 C32 -5.1(6) . . . . ?
C19 C3 C13 C32 175.1(4) . . . . ?
C43 C3 C13 C1 175.0(4) . . . . ?
C19 C3 C13 C1 -4.8(6) . . . . ?
C14 C1 C13 C32 -177.2(4) . . . . ?
C21 C1 C13 C32 6.7(6) . . . . ?
C14 C1 C13 C3 2.6(6) . . . . ?
C21 C1 C13 C3 -173.5(4) . . . . ?
C13 C1 C14 C6 0.9(6) . . . . ?
C21 C1 C14 C6 177.0(4) . . . . ?
C19 C6 C14 C1 -2.2(7) . . . . ?
C7 C5 C15 C42 3.7(6) . . . . ?
C11 C5 C15 C42 -176.6(4) . . . . ?
C7 C5 C15 C20 -175.9(4) . . . . ?
C11 C5 C15 C20 3.8(6) . . . . ?
C47 C8 C18 C40 -176.4(4) . . . . ?
C2 C8 C18 C40 1.6(6) . . . . ?
C47 C8 C18 C52 4.5(7) . . . . ?
C2 C8 C18 C52 -177.5(4) . . . . ?
C14 C6 C19 C3 0.0(6) . . . . ?
C14 C6 C19 C45 -179.4(4) . . . . ?
C43 C3 C19 C6 -176.3(4) . . . . ?
C13 C3 C19 C6 3.5(6) . . . . ?
C43 C3 C19 C45 3.1(7) . . . . ?
C13 C3 C19 C45 -177.2(4) . . . . ?
C46 C16 C20 C15 0.0(7) . . . . ?
C46 C16 C20 C23 177.9(4) . . . . ?
C42 C15 C20 C16 178.3(4) . . . . ?
C5 C15 C20 C16 -2.2(6) . . . . ?
C42 C15 C20 C23 0.5(7) . . . . ?
C5 C15 C20 C23 -180.0(4) . . . . ?
C14 C1 C21 C48 65.3(6) . . . . ?
C13 C1 C21 C48 -118.6(5) . . . . ?
C14 C1 C21 C10 -112.9(4) . . . . ?
C13 C1 C21 C10 63.2(5) . . . . ?
C51 C10 C21 C48 31.0(6) . . . . ?
C26 C10 C21 C48 -149.2(4) . . . . ?
C51 C10 C21 C1 -150.8(4) . . . . ?
C26 C10 C21 C1 28.9(5) . . . . ?
C81 Si4 C22 C29 -13.8(5) . . . . ?
C90 Si4 C22 C29 108.5(5) . . . . ?
C86 Si4 C22 C29 -133.9(5) . . . . ?
C16 C20 C23 C76 115.8(5) . . . . ?
C15 C20 C23 C76 -66.4(6) . . . . ?
C16 C20 C23 C41 -62.6(6) . . . . ?
C15 C20 C23 C41 115.2(5) . . . . ?
C67 C12 C24 C27 -178.9(4) . . . . ?
C26 C12 C24 C27 5.0(6) . . . . ?
C67 C12 C24 C49 2.0(6) . . . . ?
C26 C12 C24 C49 -174.1(4) . . . . ?
C24 C12 C26 C38 -2.8(6) . . . . ?
C67 C12 C26 C38 -178.8(4) . . . . ?
C24 C12 C26 C10 177.4(4) . . . . ?
C67 C12 C26 C10 1.3(7) . . . . ?
C51 C10 C26 C38 79.7(6) . . . . ?
C21 C10 C26 C38 -100.1(5) . . . . ?
C51 C10 C26 C12 -100.5(5) . . . . ?
C21 C10 C26 C12 79.7(5) . . . . ?
C12 C24 C27 C37 -3.9(7) . . . . ?
C49 C24 C27 C37 175.2(4) . . . . ?
C12 C24 C27 C34 178.2(4) . . . . ?
C49 C24 C27 C34 -2.7(7) . . . . ?
Si4 C22 C29 C11 -13.6(7) . . . . ?
Si4 C22 C29 C9 169.4(3) . . . . ?
C46 C11 C29 C22 -62.6(6) . . . . ?
C5 C11 C29 C22 120.2(5) . . . . ?
C46 C11 C29 C9 114.5(5) . . . . ?
C5 C11 C29 C9 -62.7(6) . . . . ?
C61 C9 C29 C22 -32.5(6) . . . . ?
C4 C9 C29 C22 147.7(4) . . . . ?
C61 C9 C29 C11 150.3(4) . . . . ?
C4 C9 C29 C11 -29.4(6) . . . . ?
C58 C17 C30 C71 65.8(6) . . . . ?
C31 C17 C30 C71 -116.0(5) . . . . ?
C58 C17 C30 C52 -109.6(5) . . . . ?
C31 C17 C30 C52 68.6(5) . . . . ?
C58 C17 C31 C78 -177.3(4) . . . . ?
C30 C17 C31 C78 4.5(7) . . . . ?
C58 C17 C31 C59 1.8(6) . . . . ?
C30 C17 C31 C59 -176.5(4) . . . . ?
C3 C13 C32 C33 3.4(6) . . . . ?
C1 C13 C32 C33 -176.7(4) . . . . ?
C13 C32 C33 C72 0.4(7) . . . . ?
C37 C27 C34 C62 -63.7(6) . . . . ?
C24 C27 C34 C62 114.2(5) . . . . ?
C37 C27 C34 C25 115.8(5) . . . . ?
C24 C27 C34 C25 -66.3(6) . . . . ?
C74 C25 C34 C62 -43.7(7) . . . . ?
C36 C25 C34 C62 140.4(4) . . . . ?
C74 C25 C34 C27 136.8(4) . . . . ?
C36 C25 C34 C27 -39.1(5) . . . . ?
C74 C25 C36 C54 -66.3(6) . . . . ?
C34 C25 C36 C54 109.5(5) . . . . ?
C74 C25 C36 C56 115.7(5) . . . . ?
C34 C25 C36 C56 -68.5(5) . . . . ?
C24 C27 C37 C38 0.5(7) . . . . ?
C34 C27 C37 C38 178.5(4) . . . . ?
C12 C26 C38 C37 -0.5(7) . . . . ?
C10 C26 C38 C37 179.4(4) . . . . ?
C27 C37 C38 C26 1.7(7) . . . . ?
C64 C28 C39 C50 -177.6(4) . . . . ?
C56 C28 C39 C50 0.8(6) . . . . ?
C64 C28 C39 C44 5.9(7) . . . . ?
C56 C28 C39 C44 -175.7(4) . . . . ?
C8 C18 C40 C60 1.6(7) . . . . ?
C52 C18 C40 C60 -179.3(4) . . . . ?
C68 C35 C41 C96 -73.2(6) . . . . ?
C59 C35 C41 C96 105.7(5) . . . . ?
C68 C35 C41 C23 104.2(5) . . . . ?
C59 C35 C41 C23 -77.0(6) . . . . ?
C76 C23 C41 C96 -32.8(7) . . . . ?
C20 C23 C41 C96 145.6(5) . . . . ?
C76 C23 C41 C35 149.9(4) . . . . ?
C20 C23 C41 C35 -31.7(6) . . . . ?
C20 C15 C42 C65 177.7(4) . . . . ?
C5 C15 C42 C65 -1.8(7) . . . . ?
C13 C3 C43 C72 3.3(7) . . . . ?
C19 C3 C43 C72 -176.9(4) . . . . ?
C50 C39 C44 C77 66.0(6) . . . . ?
C28 C39 C44 C77 -117.5(5) . . . . ?
C50 C39 C44 C45 -109.8(5) . . . . ?
C28 C39 C44 C45 66.7(6) . . . . ?
C6 C19 C45 C70 -120.0(5) . . . . ?
C3 C19 C45 C70 60.6(6) . . . . ?
C6 C19 C45 C44 55.1(6) . . . . ?
C3 C19 C45 C44 -124.3(4) . . . . ?
C77 C44 C45 C70 40.6(7) . . . . ?
C39 C44 C45 C70 -143.5(5) . . . . ?
C77 C44 C45 C19 -134.6(5) . . . . ?
C39 C44 C45 C19 41.3(6) . . . . ?
C5 C11 C46 C16 1.2(7) . . . . ?
C29 C11 C46 C16 -176.1(4) . . . . ?
C20 C16 C46 C11 0.4(7) . . . . ?
C18 C8 C47 C83 -177.8(4) . . . . ?
C2 C8 C47 C83 4.1(7) . . . . ?
C1 C21 C48 Si12 13.4(7) . . . . ?
C10 C21 C48 Si12 -168.5(3) . . . . ?
C80 Si12 C48 C21 14.0(5) . . . . ?
C100 Si12 C48 C21 -109.3(5) . . . . ?
C94 Si12 C48 C21 133.1(4) . . . . ?
C12 C24 C49 C53 -1.1(7) . . . . ?
C27 C24 C49 C53 179.8(4) . . . . ?
C28 C39 C50 C54 -1.2(6) . . . . ?
C44 C39 C50 C54 175.4(4) . . . . ?
C26 C10 C51 Si2 10.2(7) . . . . ?
C21 C10 C51 Si2 -170.0(3) . . . . ?
C66 Si2 C51 C10 52.2(5) . . . . ?
C87 Si2 C51 C10 -70.3(5) . . . . ?
C95 Si2 C51 C10 170.3(4) . . . . ?
C40 C18 C52 C63 63.1(6) . . . . ?
C8 C18 C52 C63 -117.8(5) . . . . ?
C40 C18 C52 C30 -116.0(5) . . . . ?
C8 C18 C52 C30 63.1(6) . . . . ?
C71 C30 C52 C63 44.8(7) . . . . ?
C17 C30 C52 C63 -139.7(5) . . . . ?
C71 C30 C52 C18 -136.1(4) . . . . ?
C17 C30 C52 C18 39.4(5) . . . . ?
C24 C49 C53 C73 -0.6(7) . . . . ?
C56 C36 C54 C50 0.6(6) . . . . ?
C25 C36 C54 C50 -177.5(4) . . . . ?
C39 C50 C54 C36 0.5(7) . . . . ?
C54 C36 C56 C84 177.4(4) . . . . ?
C25 C36 C56 C84 -4.6(6) . . . . ?
C54 C36 C56 C28 -0.9(6) . . . . ?
C25 C36 C56 C28 177.1(4) . . . . ?
C39 C28 C56 C84 -178.2(4) . . . . ?
C64 C28 C56 C84 0.3(6) . . . . ?
C39 C28 C56 C36 0.2(6) . . . . ?
C64 C28 C56 C36 178.7(4) . . . . ?
C5 C7 C57 C65 -0.4(7) . . . . ?
C31 C17 C58 C68 -0.3(7) . . . . ?
C30 C17 C58 C68 177.9(4) . . . . ?
C78 C31 C59 C82 0.3(7) . . . . ?
C17 C31 C59 C82 -178.8(4) . . . . ?
C78 C31 C59 C35 177.2(4) . . . . ?
C17 C31 C59 C35 -1.8(6) . . . . ?
C68 C35 C59 C82 177.4(4) . . . . ?
C41 C35 C59 C82 -1.5(7) . . . . ?
C68 C35 C59 C31 0.5(6) . . . . ?
C41 C35 C59 C31 -178.4(4) . . . . ?
C2 C4 C60 C40 0.9(7) . . . . ?
C9 C4 C60 C40 178.9(4) . . . . ?
C18 C40 C60 C4 -2.9(7) . . . . ?
C4 C9 C61 Si3 -11.2(7) . . . . ?
C29 C9 C61 Si3 169.0(3) . . . . ?
C79 Si3 C61 C9 -52.0(5) . . . . ?
C85 Si3 C61 C9 -170.0(4) . . . . ?
C98 Si3 C61 C9 70.5(5) . . . . ?
C27 C34 C62 Si6 -7.6(7) . . . . ?
C25 C34 C62 Si6 172.9(3) . . . . ?
C93 Si6 C62 C34 -35.6(5) . . . . ?
C102 Si6 C62 C34 -152.5(4) . . . . ?
C101 Si6 C62 C34 90.2(5) . . . . ?
C18 C52 C63 Si8 7.4(7) . . . . ?
C30 C52 C63 Si8 -173.6(4) . . . . ?
C107 Si8 C63 C52 156.5(5) . . . . ?
C92 Si8 C63 C52 -86.1(5) . . . . ?
C108 Si8 C63 C52 40.1(6) . . . . ?
C39 C28 C64 C89 178.8(4) . . . . ?
C56 C28 C64 C89 0.4(7) . . . . ?
C15 C42 C65 C57 -1.3(7) . . . . ?
C7 C57 C65 C42 2.4(7) . . . . ?
C24 C12 C67 C73 -1.2(7) . . . . ?
C26 C12 C67 C73 174.8(4) . . . . ?
C59 C35 C68 C58 1.0(7) . . . . ?
C41 C35 C68 C58 179.8(4) . . . . ?
C17 C58 C68 C35 -1.1(7) . . . . ?
C83 C55 C69 C2 1.6(7) . . . . ?
C4 C2 C69 C55 -177.3(4) . . . . ?
C8 C2 C69 C55 1.4(6) . . . . ?
C19 C45 C70 Si7 11.8(8) . . . . ?
C44 C45 C70 Si7 -162.9(4) . . . . ?
C106 Si7 C70 C45 141.4(5) . . . . ?
C75 Si7 C70 C45 23.1(5) . . . . ?
C97 Si7 C70 C45 -101.6(5) . . . . ?
C17 C30 C71 Si10 2.2(7) . . . . ?
C52 C30 C71 Si10 177.3(3) . . . . ?
C119 Si10 C71 C30 30.3(5) . . . . ?
C110 Si10 C71 C30 149.8(5) . . . . ?
C109 Si10 C71 C30 -91.8(5) . . . . ?
C3 C43 C72 C33 0.5(7) . . . . ?
C32 C33 C72 C43 -2.4(7) . . . . ?
C12 C67 C73 C53 -0.6(7) . . . . ?
C49 C53 C73 C67 1.5(8) . . . . ?
C36 C25 C74 Si9 -3.7(7) . . . . ?
C34 C25 C74 Si9 -179.1(3) . . . . ?
C118 Si9 C74 C25 -38.5(5) . . . . ?
C105 Si9 C74 C25 -157.2(5) . . . . ?
C114 Si9 C74 C25 85.6(5) . . . . ?
C41 C23 C76 Si5 165.1(4) . . . . ?
C20 C23 C76 Si5 -13.2(7) . . . . ?
C104 Si5 C76 C23 104.7(5) . . . . ?
C91 Si5 C76 C23 -19.5(5) . . . . ?
C111 Si5 C76 C23 -137.6(5) . . . . ?
C39 C44 C77 Si11 8.1(8) . . . . ?
C45 C44 C77 Si11 -176.2(4) . . . . ?
C115 Si11 C77 C44 -75.3(6) . . . . ?
C117 Si11 C77 C44 46.6(6) . . . . ?
C123 Si11 C77 C44 162.3(5) . . . . ?
C59 C31 C78 C88 -0.9(7) . . . . ?
C17 C31 C78 C88 178.1(5) . . . . ?
C31 C59 C82 C99 0.1(7) . . . . ?
C35 C59 C82 C99 -176.8(4) . . . . ?
C8 C47 C83 C55 -1.2(7) . . . . ?
C69 C55 C83 C47 -1.7(7) . . . . ?
C36 C56 C84 C103 179.9(4) . . . . ?
C28 C56 C84 C103 -1.8(7) . . . . ?
C31 C78 C88 C99 1.2(8) . . . . ?
C28 C64 C89 C103 0.3(8) . . . . ?
C35 C41 C96 Si1A 24.1(13) . . . . ?
C23 C41 C96 Si1A -153.2(10) . . . . ?
C35 C41 C96 Si1 -13.4(7) . . . . ?
C23 C41 C96 Si1 169.3(4) . . . . ?
C16A Si1A C96 C41 36.4(18) . . . . ?
C22A Si1A C96 C41 172.2(14) . . . . ?
C12A Si1A C96 C41 -76.9(14) . . . . ?
C16A Si1A C96 Si1 103.1(13) . . . . ?
C22A Si1A C96 Si1 -121.1(13) . . . . ?
C12A Si1A C96 Si1 -10.2(10) . . . . ?
C122 Si1 C96 C41 -160.0(5) . . . . ?
C116 Si1 C96 C41 82.4(5) . . . . ?
C112 Si1 C96 C41 -42.2(6) . . . . ?
C122 Si1 C96 Si1A 58.5(6) . . . . ?
C116 Si1 C96 Si1A -59.2(6) . . . . ?
C112 Si1 C96 Si1A 176.2(7) . . . . ?
C59 C82 C99 C88 0.2(8) . . . . ?
C78 C88 C99 C82 -0.8(8) . . . . ?
C56 C84 C103 C89 2.4(8) . . . . ?
C64 C89 C103 C84 -1.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        23.25
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.061