# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1041270'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H96 O Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1089.84
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.7114(7)
_cell_length_b                   19.2562(11)
_cell_length_c                   25.0769(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6621.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.4421
_cell_measurement_theta_max      25.0588
_cell_measurement_temperature    93.(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.078
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368

_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      93.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            45616
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_full        25.12
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             11700
_reflns_number_gt                10672
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0908
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.046
_refine_ls_number_reflns         11700
_refine_ls_number_parameters     718
_refine_ls_number_restraints     18
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+3.9288P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.641
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 4488 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8389(2) 0.32023(15) 0.46350(12) 0.0184(7) Uani d . . . 1 . .
C C2 0.9293(2) 0.28700(16) 0.46309(12) 0.0215(7) Uani d . . . 1 . .
H H2 0.9453 0.2525 0.4887 0.026 Uiso calc U . R 1 . .
C C3 0.9934(2) 0.30622(16) 0.42441(13) 0.0196(7) Uani d . . . 1 . .
H H3 1.0528 0.2814 0.4206 0.023 Uiso calc U . R 1 . .
C C4 0.9731(2) 0.36311(16) 0.38924(12) 0.0170(7) Uani d . . . 1 . .
C C5 1.0449(2) 0.38513(15) 0.35276(12) 0.0166(7) Uani d . . . 1 . .
C C6 1.0342(2) 0.44847(15) 0.32488(12) 0.0157(6) Uani d . . . 1 . .
C C7 1.1064(2) 0.47326(16) 0.28898(12) 0.0200(7) Uani d . . . 1 . .
H H7 1.1617 0.4453 0.2813 0.024 Uiso calc U . R 1 . .
C C8 1.0972(2) 0.53698(17) 0.26531(13) 0.0216(7) Uani d . . . 1 . .
H H8 1.146 0.5528 0.2413 0.026 Uiso calc U . R 1 . .
C C9 1.0158(2) 0.57911(17) 0.27628(13) 0.0214(7) Uani d . . . 1 . .
H H9 1.0104 0.6234 0.2598 0.026 Uiso calc U . R 1 . .
C C10 0.9450(2) 0.55712(16) 0.31022(12) 0.0174(7) Uani d . . . 1 . .
H H10 0.8909 0.5864 0.3175 0.021 Uiso calc U . R 1 . .
C C11 0.9508(2) 0.49070(16) 0.33506(11) 0.0147(6) Uani d . . . 1 . .
C C12 0.8757(2) 0.46641(15) 0.36952(11) 0.0139(6) Uani d . . . 1 . .
C C13 0.8829(2) 0.39978(15) 0.39329(11) 0.0138(6) Uani d . . . 1 . .
C C14 0.8087(2) 0.36926(14) 0.42633(11) 0.0154(6) Uani d . . . 1 . .
C C15 0.7052(2) 0.37903(14) 0.43660(11) 0.0158(6) Uani d . . . 1 . .
C C16 0.6879(2) 0.34305(15) 0.48369(12) 0.0173(7) Uani d . . . 1 . .
C C17 0.6017(2) 0.34690(16) 0.51331(12) 0.0187(7) Uani d . . . 1 . .
H H17 0.5944 0.3226 0.5461 0.022 Uiso calc U . R 1 . .
C C18 0.5287(2) 0.38681(16) 0.49329(12) 0.0180(7) Uani d . . . 1 . .
H H18 0.4717 0.3942 0.5141 0.022 Uiso calc U . R 1 . .
C C19 0.5356(2) 0.41805(15) 0.44163(12) 0.0161(6) Uani d . . . 1 . .
C C20 0.4544(2) 0.45288(15) 0.41959(12) 0.0171(7) Uani d . . . 1 . .
C C21 0.4561(2) 0.47679(15) 0.36617(13) 0.0170(7) Uani d . . . 1 . .
C C22 0.3754(2) 0.51238(16) 0.34353(13) 0.0221(7) Uani d . . . 1 . .
H H22 0.3192 0.5211 0.3647 0.027 Uiso calc U . R 1 . .
C C23 0.3776(2) 0.53413(16) 0.29175(13) 0.0214(7) Uani d . . . 1 . .
H H23 0.3238 0.559 0.2774 0.026 Uiso calc U . R 1 . .
C C24 0.4595(2) 0.51983(16) 0.25940(13) 0.0214(7) Uani d . . . 1 . .
H H24 0.4605 0.5352 0.2234 0.026 Uiso calc U . R 1 . .
C C25 0.5370(2) 0.48410(15) 0.27950(12) 0.0173(7) Uani d . . . 1 . .
H H25 0.591 0.474 0.2571 0.021 Uiso calc U . R 1 . .
C C26 0.5381(2) 0.46169(15) 0.33361(12) 0.0159(7) Uani d . . . 1 . .
C C27 0.6192(2) 0.42574(15) 0.35541(11) 0.0144(6) Uani d . . . 1 . .
C C28 0.6230(2) 0.40970(15) 0.41036(12) 0.0143(6) Uani d . . . 1 . .
C C29 1.1278(2) 0.34142(16) 0.34291(12) 0.0179(7) Uani d . . . 1 . .
C C30 1.1922(2) 0.30087(15) 0.33328(12) 0.0196(7) Uani d . . . 1 . .
C C31 1.2079(2) 0.15545(16) 0.29123(13) 0.0227(7) Uani d . . . 1 . .
H H31 1.1599 0.1678 0.2627 0.027 Uiso calc U . R 1 . .
C C32 1.3785(2) 0.21840(16) 0.35653(13) 0.0219(7) Uani d . . . 1 . .
H H32 1.3536 0.1815 0.381 0.026 Uiso calc U . R 1 . .
C C33 1.3269(2) 0.27703(17) 0.24292(12) 0.0222(7) Uani d . . . 1 . .
H H33 1.3676 0.2415 0.2242 0.027 Uiso calc U . R 1 . .
C C34 1.2720(3) 0.09698(17) 0.26896(15) 0.0296(8) Uani d . . . 1 . .
H H34A 1.3161 0.0803 0.2969 0.044 Uiso calc U . R 1 . .
H H34B 1.3103 0.1146 0.2389 0.044 Uiso calc U . R 1 . .
H H34C 1.2305 0.0586 0.2569 0.044 Uiso calc U . R 1 . .
C C35 1.1490(3) 0.12975(18) 0.33933(14) 0.0285(8) Uani d . . . 1 . .
H H35A 1.1124 0.088 0.3293 0.043 Uiso calc U . R 1 . .
H H35B 1.1034 0.1661 0.3506 0.043 Uiso calc U . R 1 . .
H H35C 1.1934 0.1188 0.3687 0.043 Uiso calc U . R 1 . .
C C36 1.4707(3) 0.1899(2) 0.32955(16) 0.0338(9) Uani d . . . 1 . .
H H36A 1.5002 0.2263 0.3075 0.051 Uiso calc U . R 1 . .
H H36B 1.4534 0.1502 0.3071 0.051 Uiso calc U . R 1 . .
H H36C 1.5173 0.1751 0.3569 0.051 Uiso calc U . R 1 . .
C C37 1.4054(3) 0.28130(18) 0.39104(14) 0.0293(8) Uani d . . . 1 . .
H H37A 1.4579 0.2685 0.4157 0.044 Uiso calc U . R 1 . .
H H37B 1.3482 0.2963 0.4114 0.044 Uiso calc U . R 1 . .
H H37C 1.4274 0.3194 0.3681 0.044 Uiso calc U . R 1 . .
C C38 1.2416(3) 0.29591(19) 0.20614(14) 0.0308(8) Uani d . . . 1 . .
H H38A 1.2022 0.3323 0.2229 0.046 Uiso calc U . R 1 . .
H H38B 1.2012 0.2547 0.2001 0.046 Uiso calc U . R 1 . .
H H38C 1.2671 0.3128 0.172 0.046 Uiso calc U . R 1 . .
C C39 1.3907(3) 0.34144(18) 0.25252(14) 0.0311(8) Uani d . . . 1 . .
H H39A 1.4112 0.3609 0.2182 0.047 Uiso calc U . R 1 . .
H H39B 1.4485 0.3282 0.2732 0.047 Uiso calc U . R 1 . .
H H39C 1.3533 0.3763 0.2723 0.047 Uiso calc U . R 1 . .
C C40 0.8030(2) 0.51434(14) 0.38669(11) 0.0144(6) Uani d . . . 1 . .
C C41 0.7507(2) 0.55887(16) 0.40503(12) 0.0176(7) Uani d . . . 1 . .
C C42 0.7953(3) 0.68160(16) 0.47178(13) 0.0244(7) Uani d . . . 1 . .
H H42 0.7665 0.7194 0.4942 0.029 Uiso calc U . R 1 . .
C C43 0.6269(2) 0.68691(16) 0.38935(13) 0.0227(7) Uani d . . . 1 . .
H H43 0.6748 0.6941 0.3598 0.027 Uiso calc U . R 1 . .
C C44 0.6024(3) 0.59150(17) 0.48955(14) 0.0273(8) Uani d . . . 1 . .
H H44 0.5549 0.5643 0.4677 0.033 Uiso calc U . R 1 . .
C C45 0.8607(3) 0.6375(2) 0.50773(15) 0.0356(9) Uani d . . . 1 . .
H H45A 0.8858 0.5978 0.4875 0.053 Uiso calc U . R 1 . .
H H45B 0.8229 0.6208 0.5383 0.053 Uiso calc U . R 1 . .
H H45C 0.9155 0.6657 0.5204 0.053 Uiso calc U . R 1 . .
C C46 0.8578(3) 0.71594(19) 0.42830(15) 0.0340(9) Uani d . . . 1 . .
H H46A 0.9124 0.7406 0.4449 0.051 Uiso calc U . R 1 . .
H H46B 0.8178 0.7489 0.4081 0.051 Uiso calc U . R 1 . .
H H46C 0.8831 0.6802 0.4042 0.051 Uiso calc U . R 1 . .
C C47 0.5983(3) 0.75975(18) 0.40903(15) 0.0319(9) Uani d . . . 1 . .
H H47A 0.5725 0.7869 0.3791 0.048 Uiso calc U . R 1 . .
H H47B 0.6558 0.7831 0.4237 0.048 Uiso calc U . R 1 . .
H H47C 0.5482 0.7557 0.4368 0.048 Uiso calc U . R 1 . .
C C48 0.5399(3) 0.65034(18) 0.36476(15) 0.0300(8) Uani d . . . 1 . .
H H48A 0.4899 0.643 0.3921 0.045 Uiso calc U . R 1 . .
H H48B 0.5606 0.6054 0.3503 0.045 Uiso calc U . R 1 . .
H H48C 0.5131 0.679 0.336 0.045 Uiso calc U . R 1 . .
C C49 0.5419(4) 0.6464(2) 0.51984(18) 0.0514(12) Uani d . . . 1 . .
H H49A 0.4976 0.6231 0.5448 0.077 Uiso calc U . R 1 . .
H H49B 0.5039 0.6738 0.4943 0.077 Uiso calc U . R 1 . .
H H49C 0.5858 0.6771 0.5397 0.077 Uiso calc U . R 1 . .
C C50 0.6483(3) 0.53987(19) 0.52874(14) 0.0340(9) Uani d . . . 1 . .
H H50A 0.6905 0.5649 0.5537 0.051 Uiso calc U . R 1 . .
H H50B 0.6871 0.5057 0.509 0.051 Uiso calc U . R 1 . .
H H50C 0.5967 0.516 0.5486 0.051 Uiso calc U . R 1 . .
C C51 0.6890(2) 0.39667(14) 0.31919(11) 0.0146(6) Uani d . . . 1 . .
C C52 0.7367(2) 0.36660(17) 0.28615(12) 0.0202(7) Uani d . . . 1 . .
C C53 0.9140(3) 0.34797(17) 0.21489(13) 0.0251(8) Uani d . . . 1 . .
H H53 0.9539 0.3505 0.2482 0.03 Uiso calc U . R 1 . .
C C54 0.8104(2) 0.22188(16) 0.26563(12) 0.0213(7) Uani d . . . 1 . .
H H54 0.8342 0.19 0.237 0.026 Uiso calc U . R 1 . .
C C56 0.9070(3) 0.42219(19) 0.19361(16) 0.0363(9) Uani d . . . 1 . .
H H56A 0.9727 0.4412 0.1888 0.054 Uiso calc U . R 1 . .
H H56B 0.8708 0.451 0.2191 0.054 Uiso calc U . R 1 . .
H H56C 0.8728 0.422 0.1593 0.054 Uiso calc U . R 1 . .
C C57 0.9711(3) 0.3019(2) 0.17592(15) 0.0352(9) Uani d . . . 1 . .
H H57A 0.9377 0.301 0.1414 0.053 Uiso calc U . R 1 . .
H H57B 0.9751 0.2546 0.1902 0.053 Uiso calc U . R 1 . .
H H57C 1.0371 0.3206 0.1713 0.053 Uiso calc U . R 1 . .
C C58 0.8874(3) 0.22247(17) 0.31021(13) 0.0267(8) Uani d . . . 1 . .
H H58A 0.8656 0.2529 0.3392 0.04 Uiso calc U . R 1 . .
H H58B 0.9494 0.2397 0.296 0.04 Uiso calc U . R 1 . .
H H58C 0.8963 0.1752 0.3239 0.04 Uiso calc U . R 1 . .
C C59 0.7148(3) 0.19202(18) 0.28718(14) 0.0319(8) Uani d . . . 1 . .
H H59A 0.7266 0.1455 0.3016 0.048 Uiso calc U . R 1 . .
H H59B 0.667 0.1892 0.2583 0.048 Uiso calc U . R 1 . .
H H59C 0.6897 0.2223 0.3155 0.048 Uiso calc U . R 1 . .
C C62 0.3698(2) 0.46418(16) 0.45193(12) 0.0191(7) Uani d . . . 1 . .
C C63 0.3004(2) 0.47541(16) 0.47988(12) 0.0210(7) Uani d . . . 1 . .
C C64 0.1374(3) 0.57535(17) 0.49113(13) 0.0250(8) Uani d . . . 1 . .
H H64 0.088 0.5942 0.5166 0.03 Uiso calc U . R 1 . .
C C65 0.1128(3) 0.42071(18) 0.52382(14) 0.0273(8) Uani d . . . 1 . .
H H65 0.0997 0.4098 0.4855 0.033 Uiso calc U . R 1 . .
C C66 0.2516(3) 0.5230(2) 0.59045(13) 0.0318(9) Uani d . . . 1 . .
H H66 0.2732 0.5723 0.5864 0.038 Uiso calc U . R 1 . .
C C67 0.2110(3) 0.63311(18) 0.47918(14) 0.0338(8) Uani d . . . 1 . .
H H67A 0.2562 0.6175 0.4513 0.051 Uiso calc U . R 1 . .
H H67B 0.2477 0.6441 0.5116 0.051 Uiso calc U . R 1 . .
H H67C 0.1763 0.6746 0.4669 0.051 Uiso calc U . R 1 . .
C C68 0.0840(3) 0.5549(2) 0.43951(14) 0.0333(9) Uani d . . . 1 . .
H H68A 0.0522 0.596 0.4243 0.05 Uiso calc U . R 1 . .
H H68B 0.0347 0.5196 0.4475 0.05 Uiso calc U . R 1 . .
H H68C 0.131 0.5362 0.4138 0.05 Uiso calc U . R 1 . .
C C69 0.0128(3) 0.4348(2) 0.54894(16) 0.0355(9) Uani d . . . 1 . .
H H69A -0.0302 0.395 0.5427 0.053 Uiso calc U . R 1 . .
H H69B -0.0158 0.4765 0.5328 0.053 Uiso calc U . R 1 . .
H H69C 0.0205 0.4421 0.5874 0.053 Uiso calc U . R 1 . .
C C70 0.1600(3) 0.35538(19) 0.54710(16) 0.0395(10) Uani d . . . 1 . .
H H70A 0.1698 0.3615 0.5855 0.059 Uiso calc U . R 1 . .
H H70B 0.2231 0.3474 0.5298 0.059 Uiso calc U . R 1 . .
H H70C 0.1174 0.3154 0.5409 0.059 Uiso calc U . R 1 . .
C C71 0.1765(3) 0.5236(2) 0.63507(14) 0.0420(10) Uani d . . . 1 . .
H H71A 0.1547 0.476 0.6422 0.063 Uiso calc U . R 1 . .
H H71B 0.1205 0.552 0.6244 0.063 Uiso calc U . R 1 . .
H H71C 0.2058 0.5432 0.6674 0.063 Uiso calc U . R 1 . .
C C72 0.3422(3) 0.4826(3) 0.60526(16) 0.0535(12) Uani d . . . 1 . .
H H72A 0.3672 0.4994 0.6396 0.08 Uiso calc U . R 1 . .
H H72B 0.392 0.4892 0.5777 0.08 Uiso calc U . R 1 . .
H H72C 0.3262 0.4332 0.6081 0.08 Uiso calc U . R 1 . .
O O1 0.76718(15) 0.30534(11) 0.49970(8) 0.0194(5) Uani d . . . 1 . .
Si Si1 1.27973(6) 0.23676(4) 0.30659(3) 0.01676(19) Uani d . . . 1 . .
Si Si2 0.69115(6) 0.63119(4) 0.44095(3) 0.01790(19) Uani d . . . 1 . .
Si Si3 0.79292(7) 0.31045(4) 0.23475(3) 0.0209(2) Uani d . . . 1 . .
Si Si4 0.19736(7) 0.49786(4) 0.52342(3) 0.01968(19) Uani d . . . 1 . .
C C55 0.7004(4) 0.3048(2) 0.17902(16) 0.0499(12) Uani d U . . 1 . .
H H55 0.6476 0.2799 0.1988 0.06 Uiso calc U . R 1 . .
C C60 0.7235(3) 0.2487(2) 0.13790(15) 0.0460(11) Uani d U . . 1 . .
H H60A 0.673 0.2486 0.1102 0.069 Uiso calc U . R 1 . .
H H60B 0.7252 0.2033 0.1555 0.069 Uiso calc U . R 1 . .
H H60C 0.7871 0.2583 0.1216 0.069 Uiso calc U . R 1 . .
C C61 0.6478(5) 0.3631(4) 0.1642(2) 0.124(3) Uani d U . . 1 . .
H H61A 0.6898 0.3944 0.1436 0.187 Uiso calc U . R 1 . .
H H61B 0.6243 0.3871 0.1961 0.187 Uiso calc U . R 1 . .
H H61C 0.592 0.349 0.1423 0.187 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.369(4) ?
C1 C14 . 1.390(4) ?
C1 C2 . 1.395(5) ?
C2 C3 . 1.360(5) ?
C2 H2 . 0.95 ?
C3 C4 . 1.434(4) ?
C3 H3 . 0.95 ?
C4 C5 . 1.409(4) ?
C4 C13 . 1.427(4) ?
C5 C6 . 1.413(4) ?
C5 C29 . 1.436(4) ?
C6 C7 . 1.420(4) ?
C6 C11 . 1.426(4) ?
C7 C8 . 1.369(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.406(5) ?
C8 H8 . 0.95 ?
C9 C10 . 1.359(4) ?
C9 H9 . 0.95 ?
C10 C11 . 1.425(4) ?
C10 H10 . 0.95 ?
C11 C12 . 1.423(4) ?
C12 C13 . 1.418(4) ?
C12 C40 . 1.425(4) ?
C13 C14 . 1.438(4) ?
C14 C15 . 1.454(5) ?
C15 C16 . 1.389(4) ?
C15 C28 . 1.433(4) ?
C16 O1 . 1.367(4) ?
C16 C17 . 1.399(4) ?
C17 C18 . 1.358(4) ?
C17 H17 . 0.95 ?
C18 C19 . 1.431(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.413(4) ?
C19 C28 . 1.441(4) ?
C20 C21 . 1.417(4) ?
C20 C62 . 1.432(5) ?
C21 C26 . 1.420(4) ?
C21 C22 . 1.420(4) ?
C22 C23 . 1.365(5) ?
C22 H22 . 0.95 ?
C23 C24 . 1.412(5) ?
C23 H23 . 0.95 ?
C24 C25 . 1.363(4) ?
C24 H24 . 0.95 ?
C25 C26 . 1.424(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.419(4) ?
C27 C28 . 1.413(4) ?
C27 C51 . 1.433(4) ?
C29 C30 . 1.202(4) ?
C30 Si1 . 1.848(3) ?
C31 C34 . 1.533(5) ?
C31 C35 . 1.534(5) ?
C31 Si1 . 1.889(3) ?
C31 H31 . 1.0 ?
C32 C37 . 1.534(5) ?
C32 C36 . 1.535(5) ?
C32 Si1 . 1.878(3) ?
C32 H32 . 1.0 ?
C33 C38 . 1.533(5) ?
C33 C39 . 1.537(5) ?
C33 Si1 . 1.889(3) ?
C33 H33 . 1.0 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 C41 . 1.208(4) ?
C41 Si2 . 1.849(3) ?
C42 C45 . 1.529(5) ?
C42 C46 . 1.537(5) ?
C42 Si2 . 1.892(3) ?
C42 H42 . 1.0 ?
C43 C48 . 1.516(5) ?
C43 C47 . 1.538(5) ?
C43 Si2 . 1.898(3) ?
C43 H43 . 1.0 ?
C44 C50 . 1.533(5) ?
C44 C49 . 1.543(5) ?
C44 Si2 . 1.884(3) ?
C44 H44 . 1.0 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 C52 . 1.204(4) ?
C52 Si3 . 1.850(3) ?
C53 C56 . 1.529(5) ?
C53 C57 . 1.535(5) ?
C53 Si3 . 1.878(4) ?
C53 H53 . 1.0 ?
C54 C59 . 1.530(5) ?
C54 C58 . 1.538(5) ?
C54 Si3 . 1.888(3) ?
C54 H54 . 1.0 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C62 C63 . 1.202(5) ?
C63 Si4 . 1.837(3) ?
C64 C67 . 1.532(5) ?
C64 C68 . 1.538(5) ?
C64 Si4 . 1.887(3) ?
C64 H64 . 1.0 ?
C65 C70 . 1.530(5) ?
C65 C69 . 1.533(5) ?
C65 Si4 . 1.884(3) ?
C65 H65 . 1.0 ?
C66 C72 . 1.512(6) ?
C66 C71 . 1.521(5) ?
C66 Si4 . 1.901(3) ?
C66 H66 . 1.0 ?
C67 H67A . 0.98 ?
C67 H67B . 0.98 ?
C67 H67C . 0.98 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 H70A . 0.98 ?
C70 H70B . 0.98 ?
C70 H70C . 0.98 ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 H72A . 0.98 ?
C72 H72B . 0.98 ?
C72 H72C . 0.98 ?
Si3 C55 . 1.891(4) ?
C55 C61 . 1.385(7) ?
C55 C60 . 1.526(5) ?
C55 H55 . 1.0 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 H61A . 0.98 ?
C61 H61B . 0.98 ?
C61 H61C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C14 . . 111.9(3) ?
O1 C1 C2 . . 123.2(3) ?
C14 C1 C2 . . 124.9(3) ?
C3 C2 C1 . . 117.0(3) ?
C3 C2 H2 . . 121.5 ?
C1 C2 H2 . . 121.5 ?
C2 C3 C4 . . 121.4(3) ?
C2 C3 H3 . . 119.3 ?
C4 C3 H3 . . 119.3 ?
C5 C4 C13 . . 120.2(3) ?
C5 C4 C3 . . 119.6(3) ?
C13 C4 C3 . . 120.1(3) ?
C4 C5 C6 . . 120.5(3) ?
C4 C5 C29 . . 119.3(3) ?
C6 C5 C29 . . 120.2(3) ?
C5 C6 C7 . . 122.1(3) ?
C5 C6 C11 . . 119.1(3) ?
C7 C6 C11 . . 118.7(3) ?
C8 C7 C6 . . 120.8(3) ?
C8 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C7 C8 C9 . . 120.3(3) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C10 C9 C8 . . 120.6(3) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 120.9(3) ?
C9 C10 H10 . . 119.6 ?
C11 C10 H10 . . 119.6 ?
C12 C11 C10 . . 121.3(3) ?
C12 C11 C6 . . 120.1(3) ?
C10 C11 C6 . . 118.6(3) ?
C13 C12 C11 . . 120.2(3) ?
C13 C12 C40 . . 120.5(3) ?
C11 C12 C40 . . 118.5(3) ?
C12 C13 C4 . . 118.5(3) ?
C12 C13 C14 . . 124.3(3) ?
C4 C13 C14 . . 116.9(3) ?
C1 C14 C13 . . 116.9(3) ?
C1 C14 C15 . . 105.1(3) ?
C13 C14 C15 . . 137.7(3) ?
C16 C15 C28 . . 117.5(3) ?
C16 C15 C14 . . 104.6(3) ?
C28 C15 C14 . . 137.7(3) ?
O1 C16 C15 . . 112.3(3) ?
O1 C16 C17 . . 123.0(3) ?
C15 C16 C17 . . 124.7(3) ?
C18 C17 C16 . . 117.2(3) ?
C18 C17 H17 . . 121.4 ?
C16 C17 H17 . . 121.4 ?
C17 C18 C19 . . 121.6(3) ?
C17 C18 H18 . . 119.2 ?
C19 C18 H18 . . 119.2 ?
C20 C19 C18 . . 120.1(3) ?
C20 C19 C28 . . 119.7(3) ?
C18 C19 C28 . . 120.0(3) ?
C19 C20 C21 . . 120.7(3) ?
C19 C20 C62 . . 119.3(3) ?
C21 C20 C62 . . 120.0(3) ?
C20 C21 C26 . . 119.4(3) ?
C20 C21 C22 . . 121.5(3) ?
C26 C21 C22 . . 119.1(3) ?
C23 C22 C21 . . 120.7(3) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 120.3(3) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
C25 C24 C23 . . 120.4(3) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 120.9(3) ?
C24 C25 H25 . . 119.5 ?
C26 C25 H25 . . 119.5 ?
C27 C26 C21 . . 119.9(3) ?
C27 C26 C25 . . 121.6(3) ?
C21 C26 C25 . . 118.5(3) ?
C28 C27 C26 . . 120.7(3) ?
C28 C27 C51 . . 120.5(3) ?
C26 C27 C51 . . 118.0(3) ?
C27 C28 C15 . . 124.6(3) ?
C27 C28 C19 . . 118.4(3) ?
C15 C28 C19 . . 116.8(3) ?
C30 C29 C5 . . 174.8(3) ?
C29 C30 Si1 . . 169.5(3) ?
C34 C31 C35 . . 110.6(3) ?
C34 C31 Si1 . . 112.6(2) ?
C35 C31 Si1 . . 112.4(2) ?
C34 C31 H31 . . 106.9 ?
C35 C31 H31 . . 106.9 ?
Si1 C31 H31 . . 106.9 ?
C37 C32 C36 . . 109.4(3) ?
C37 C32 Si1 . . 113.7(2) ?
C36 C32 Si1 . . 111.5(2) ?
C37 C32 H32 . . 107.3 ?
C36 C32 H32 . . 107.3 ?
Si1 C32 H32 . . 107.3 ?
C38 C33 C39 . . 109.7(3) ?
C38 C33 Si1 . . 110.2(2) ?
C39 C33 Si1 . . 113.2(2) ?
C38 C33 H33 . . 107.9 ?
C39 C33 H33 . . 107.9 ?
Si1 C33 H33 . . 107.9 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C31 C35 H35A . . 109.5 ?
C31 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C31 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C32 C36 H36A . . 109.5 ?
C32 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C32 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C32 C37 H37A . . 109.5 ?
C32 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C32 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C33 C38 H38A . . 109.5 ?
C33 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C33 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C33 C39 H39A . . 109.5 ?
C33 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C33 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C41 C40 C12 . . 171.6(3) ?
C40 C41 Si2 . . 169.1(3) ?
C45 C42 C46 . . 109.2(3) ?
C45 C42 Si2 . . 113.5(2) ?
C46 C42 Si2 . . 110.6(2) ?
C45 C42 H42 . . 107.8 ?
C46 C42 H42 . . 107.8 ?
Si2 C42 H42 . . 107.8 ?
C48 C43 C47 . . 110.7(3) ?
C48 C43 Si2 . . 112.3(2) ?
C47 C43 Si2 . . 114.5(2) ?
C48 C43 H43 . . 106.2 ?
C47 C43 H43 . . 106.2 ?
Si2 C43 H43 . . 106.2 ?
C50 C44 C49 . . 110.5(3) ?
C50 C44 Si2 . . 114.3(3) ?
C49 C44 Si2 . . 112.8(3) ?
C50 C44 H44 . . 106.2 ?
C49 C44 H44 . . 106.2 ?
Si2 C44 H44 . . 106.2 ?
C42 C45 H45A . . 109.5 ?
C42 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C42 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C42 C46 H46A . . 109.5 ?
C42 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C42 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C43 C47 H47A . . 109.5 ?
C43 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C43 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C43 C48 H48A . . 109.5 ?
C43 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C43 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C44 C49 H49A . . 109.5 ?
C44 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C44 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C44 C50 H50A . . 109.5 ?
C44 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C44 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C52 C51 C27 . . 170.6(3) ?
C51 C52 Si3 . . 170.6(3) ?
C56 C53 C57 . . 110.5(3) ?
C56 C53 Si3 . . 113.3(3) ?
C57 C53 Si3 . . 113.4(2) ?
C56 C53 H53 . . 106.3 ?
C57 C53 H53 . . 106.3 ?
Si3 C53 H53 . . 106.3 ?
C59 C54 C58 . . 109.5(3) ?
C59 C54 Si3 . . 112.1(2) ?
C58 C54 Si3 . . 112.2(2) ?
C59 C54 H54 . . 107.6 ?
C58 C54 H54 . . 107.6 ?
Si3 C54 H54 . . 107.6 ?
C53 C56 H56A . . 109.5 ?
C53 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C53 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C53 C57 H57A . . 109.5 ?
C53 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C53 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C54 C58 H58A . . 109.5 ?
C54 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C54 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
C54 C59 H59A . . 109.5 ?
C54 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C54 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C63 C62 C20 . . 177.9(3) ?
C62 C63 Si4 . . 176.5(3) ?
C67 C64 C68 . . 109.6(3) ?
C67 C64 Si4 . . 111.8(2) ?
C68 C64 Si4 . . 111.5(2) ?
C67 C64 H64 . . 107.9 ?
C68 C64 H64 . . 107.9 ?
Si4 C64 H64 . . 107.9 ?
C70 C65 C69 . . 111.5(3) ?
C70 C65 Si4 . . 113.0(3) ?
C69 C65 Si4 . . 114.4(2) ?
C70 C65 H65 . . 105.7 ?
C69 C65 H65 . . 105.7 ?
Si4 C65 H65 . . 105.7 ?
C72 C66 C71 . . 112.3(3) ?
C72 C66 Si4 . . 114.1(3) ?
C71 C66 Si4 . . 112.8(3) ?
C72 C66 H66 . . 105.6 ?
C71 C66 H66 . . 105.6 ?
Si4 C66 H66 . . 105.6 ?
C64 C67 H67A . . 109.5 ?
C64 C67 H67B . . 109.5 ?
H67A C67 H67B . . 109.5 ?
C64 C67 H67C . . 109.5 ?
H67A C67 H67C . . 109.5 ?
H67B C67 H67C . . 109.5 ?
C64 C68 H68A . . 109.5 ?
C64 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C64 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C65 C69 H69A . . 109.5 ?
C65 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C65 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C65 C70 H70A . . 109.5 ?
C65 C70 H70B . . 109.5 ?
H70A C70 H70B . . 109.5 ?
C65 C70 H70C . . 109.5 ?
H70A C70 H70C . . 109.5 ?
H70B C70 H70C . . 109.5 ?
C66 C71 H71A . . 109.5 ?
C66 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C66 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C66 C72 H72A . . 109.5 ?
C66 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
C66 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
C16 O1 C1 . . 105.4(2) ?
C30 Si1 C32 . . 110.65(14) ?
C30 Si1 C33 . . 104.73(14) ?
C32 Si1 C33 . . 113.23(15) ?
C30 Si1 C31 . . 106.80(15) ?
C32 Si1 C31 . . 110.83(14) ?
C33 Si1 C31 . . 110.26(14) ?
C41 Si2 C44 . . 107.16(14) ?
C41 Si2 C42 . . 104.60(15) ?
C44 Si2 C42 . . 115.55(15) ?
C41 Si2 C43 . . 107.39(14) ?
C44 Si2 C43 . . 111.74(16) ?
C42 Si2 C43 . . 109.81(15) ?
C52 Si3 C53 . . 109.15(15) ?
C52 Si3 C54 . . 107.16(14) ?
C53 Si3 C54 . . 110.11(15) ?
C52 Si3 C55 . . 105.60(18) ?
C53 Si3 C55 . . 114.8(2) ?
C54 Si3 C55 . . 109.67(17) ?
C63 Si4 C65 . . 106.90(15) ?
C63 Si4 C64 . . 105.43(15) ?
C65 Si4 C64 . . 110.97(16) ?
C63 Si4 C66 . . 106.55(16) ?
C65 Si4 C66 . . 115.89(17) ?
C64 Si4 C66 . . 110.41(16) ?
C61 C55 C60 . . 120.0(4) ?
C61 C55 Si3 . . 120.1(3) ?
C60 C55 Si3 . . 113.6(3) ?
C61 C55 H55 . . 98.4 ?
C60 C55 H55 . . 98.4 ?
Si3 C55 H55 . . 98.4 ?
C55 C60 H60A . . 109.5 ?
C55 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C55 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C55 C61 H61A . . 109.5 ?
C55 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C55 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?

####################################################################### 
# 
# 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_13320sh
_database_code_depnum_ccdc_archive 'CCDC 1041271'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H98 O2 Si4'
_chemical_formula_weight         1107.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.426(2)
_cell_length_b                   18.425(3)
_cell_length_c                   28.086(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.327(3)
_cell_angle_gamma                90.00
_cell_volume                     6928(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6764
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.86

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9751
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37942
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         26.50
_reflns_number_total             14114
_reflns_number_gt                8593
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0443P)²+23.5317P] where P=(Fo²+2Fc²)/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         14114
_refine_ls_number_parameters     727
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0833
_refine_ls_wR_factor_ref         0.2080
_refine_ls_wR_factor_gt          0.1803
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002

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
C1 C 0.4641(3) 0.5430(2) 0.40952(15) 0.0287(9) Uani 1 1 d . . .
H1 H 0.4120 0.5185 0.3913 0.034 Uiso 1 1 calc R . .
C2 C 0.5277(3) 0.5043(2) 0.44001(16) 0.0353(11) Uani 1 1 d . . .
H2 H 0.5189 0.4534 0.4432 0.042 Uiso 1 1 calc R . .
C3 C 0.6068(3) 0.5397(2) 0.46684(17) 0.0368(11) Uani 1 1 d . . .
H3 H 0.6509 0.5126 0.4881 0.044 Uiso 1 1 calc R . .
C4 C 0.6200(3) 0.6127(2) 0.46227(15) 0.0316(10) Uani 1 1 d . . .
H4 H 0.6742 0.6356 0.4800 0.038 Uiso 1 1 calc R . .
C5 C 0.5540(3) 0.6553(2) 0.43150(14) 0.0251(9) Uani 1 1 d . . .
C6 C 0.5655(3) 0.7316(2) 0.42628(14) 0.0261(9) Uani 1 1 d . . .
C7 C 0.4972(3) 0.7721(2) 0.39736(14) 0.0251(9) Uani 1 1 d . . .
C8 C 0.5116(3) 0.8497(2) 0.38937(16) 0.0309(10) Uani 1 1 d . . .
H8 H 0.5606 0.8746 0.4093 0.037 Uiso 1 1 calc R . .
C9 C 0.4590(3) 0.8872(2) 0.35528(16) 0.0324(10) Uani 1 1 d . . .
H9 H 0.4723 0.9374 0.3511 0.039 Uiso 1 1 calc R . .
C10 C 0.3806(3) 0.8513(2) 0.32429(16) 0.0299(10) Uani 1 1 d . . .
C11 C 0.3370(3) 0.7826(2) 0.34458(14) 0.0240(9) Uani 1 1 d . . .
H11 H 0.3045 0.7532 0.3178 0.029 Uiso 1 1 calc . . .
C12 C 0.4150(3) 0.7364(2) 0.37201(14) 0.0224(8) Uani 1 1 d . . .
C13 C 0.4067(3) 0.6614(2) 0.37357(13) 0.0214(8) Uani 1 1 d . . .
C14 C 0.4744(3) 0.6189(2) 0.40458(14) 0.0239(9) Uani 1 1 d . . .
C15 C 0.6517(3) 0.7667(2) 0.45076(15) 0.0296(10) Uani 1 1 d . . .
C16 C 0.7251(3) 0.7943(2) 0.46975(15) 0.0302(10) Uani 1 1 d . . .
C17 C 0.9232(3) 0.7536(2) 0.51863(16) 0.0316(10) Uani 1 1 d . . .
H17 H 0.9908 0.7731 0.5291 0.038 Uiso 1 1 calc . . .
C18 C 0.9373(4) 0.6968(3) 0.47994(19) 0.0476(13) Uani 1 1 d . . .
H18A H 0.9848 0.6598 0.4924 0.071 Uiso 1 1 calc R . .
H18B H 0.9631 0.7204 0.4521 0.071 Uiso 1 1 calc R . .
H18C H 0.8729 0.6739 0.4705 0.071 Uiso 1 1 calc R . .
C19 C 0.8822(4) 0.7178(3) 0.56208(18) 0.0495(13) Uani 1 1 d . . .
H19A H 0.8163 0.6970 0.5530 0.074 Uiso 1 1 calc R . .
H19B H 0.8761 0.7541 0.5872 0.074 Uiso 1 1 calc R . .
H19C H 0.9277 0.6792 0.5740 0.074 Uiso 1 1 calc R . .
C20 C 0.9034(4) 0.8837(3) 0.4462(2) 0.0506(14) Uani 1 1 d . . .
H20 H 0.8827 0.9355 0.4493 0.061 Uiso 1 1 calc . . .
C21 C 1.0188(4) 0.8833(3) 0.4524(2) 0.0634(17) Uani 1 1 d . . .
H21A H 1.0432 0.8334 0.4500 0.095 Uiso 1 1 calc R . .
H21B H 1.0411 0.9034 0.4837 0.095 Uiso 1 1 calc R . .
H21C H 1.0454 0.9129 0.4272 0.095 Uiso 1 1 calc R . .
C22 C 0.8700(6) 0.8611(5) 0.3962(2) 0.099(3) Uani 1 1 d . . .
H22A H 0.9061 0.8895 0.3735 0.149 Uiso 1 1 calc R . .
H22B H 0.7981 0.8697 0.3904 0.149 Uiso 1 1 calc R . .
H22C H 0.8841 0.8094 0.3921 0.149 Uiso 1 1 calc R . .
C23 C 0.8148(3) 0.8941(2) 0.54613(16) 0.0317(10) Uani 1 1 d . . .
H23 H 0.7770 0.8643 0.5684 0.038 Uiso 1 1 calc . . .
C24 C 0.7475(4) 0.9575(3) 0.5302(2) 0.0496(14) Uani 1 1 d . . .
H24A H 0.7304 0.9852 0.5583 0.074 Uiso 1 1 calc R . .
H24B H 0.6863 0.9390 0.5132 0.074 Uiso 1 1 calc R . .
H24C H 0.7826 0.9891 0.5089 0.074 Uiso 1 1 calc R . .
C25 C 0.9094(4) 0.9210(3) 0.57486(18) 0.0457(13) Uani 1 1 d . . .
H25A H 0.9499 0.9495 0.5540 0.069 Uiso 1 1 calc R . .
H25B H 0.9482 0.8793 0.5875 0.069 Uiso 1 1 calc R . .
H25C H 0.8906 0.9515 0.6014 0.069 Uiso 1 1 calc R . .
C26 C 0.3342(3) 0.6228(2) 0.34220(14) 0.0235(9) Uani 1 1 d . . .
C27 C 0.2814(3) 0.5873(2) 0.31462(14) 0.0264(9) Uani 1 1 d . . .
C28 C 0.3098(4) 0.4855(3) 0.23386(16) 0.0416(12) Uani 1 1 d . . .
H28 H 0.2748 0.4499 0.2116 0.050 Uiso 1 1 calc . . .
C29 C 0.3575(5) 0.5421(3) 0.2035(2) 0.0667(18) Uani 1 1 d . . .
H29A H 0.3851 0.5813 0.2240 0.100 Uiso 1 1 calc R . .
H29B H 0.3069 0.5619 0.1801 0.100 Uiso 1 1 calc R . .
H29C H 0.4111 0.5195 0.1869 0.100 Uiso 1 1 calc R . .
C30 C 0.3903(4) 0.4435(3) 0.26449(19) 0.0539(14) Uani 1 1 d . . .
H30A H 0.4406 0.4250 0.2440 0.081 Uiso 1 1 calc R . .
H30B H 0.3593 0.4028 0.2803 0.081 Uiso 1 1 calc R . .
H30C H 0.4224 0.4760 0.2887 0.081 Uiso 1 1 calc R . .
C31 C 0.1465(3) 0.4568(3) 0.30641(18) 0.0405(12) Uani 1 1 d . . .
H31 H 0.0855 0.4813 0.3170 0.049 Uiso 1 1 calc . . .
C32 C 0.2049(4) 0.4313(3) 0.35178(19) 0.0542(14) Uani 1 1 d . . .
H32A H 0.1631 0.3987 0.3694 0.081 Uiso 1 1 calc R . .
H32B H 0.2243 0.4733 0.3717 0.081 Uiso 1 1 calc R . .
H32C H 0.2649 0.4053 0.3435 0.081 Uiso 1 1 calc R . .
C33 C 0.1086(5) 0.3918(3) 0.2760(3) 0.077(2) Uani 1 1 d . . .
H33A H 0.1656 0.3643 0.2657 0.116 Uiso 1 1 calc R . .
H33B H 0.0678 0.4092 0.2479 0.116 Uiso 1 1 calc R . .
H33C H 0.0681 0.3603 0.2950 0.116 Uiso 1 1 calc R . .
C34 C 0.1170(4) 0.5842(3) 0.23444(17) 0.0442(13) Uani 1 1 d . . .
H34 H 0.0588 0.5899 0.2544 0.053 Uiso 1 1 calc . . .
C35 C 0.0766(5) 0.5462(4) 0.1882(2) 0.073(2) Uani 1 1 d . . .
H35A H 0.0248 0.5764 0.1717 0.110 Uiso 1 1 calc R . .
H35B H 0.0480 0.4991 0.1960 0.110 Uiso 1 1 calc R . .
H35C H 0.1312 0.5388 0.1674 0.110 Uiso 1 1 calc R . .
C36 C 0.1517(4) 0.6608(3) 0.22356(19) 0.0588(16) Uani 1 1 d . . .
H36A H 0.2068 0.6583 0.2026 0.088 Uiso 1 1 calc R . .
H36B H 0.1747 0.6852 0.2534 0.088 Uiso 1 1 calc R . .
H36C H 0.0961 0.6882 0.2077 0.088 Uiso 1 1 calc R . .
C37 C 0.1911(3) 0.5821(2) 0.47610(15) 0.0277(9) Uani 1 1 d . . .
H37 H 0.2439 0.5951 0.4989 0.033 Uiso 1 1 calc R . .
C38 C 0.1408(3) 0.5181(2) 0.48140(17) 0.0348(11) Uani 1 1 d . . .
H38 H 0.1598 0.4868 0.5074 0.042 Uiso 1 1 calc R . .
C39 C 0.0612(3) 0.4987(2) 0.44838(16) 0.0340(10) Uani 1 1 d . . .
H39 H 0.0264 0.4545 0.4522 0.041 Uiso 1 1 calc R . .
C40 C 0.0340(3) 0.5429(2) 0.41115(15) 0.0277(9) Uani 1 1 d . . .
H40 H -0.0203 0.5292 0.3893 0.033 Uiso 1 1 calc R . .
C41 C 0.0844(3) 0.6091(2) 0.40385(14) 0.0234(9) Uani 1 1 d . . .
C42 C 0.0545(3) 0.6580(2) 0.36621(14) 0.0233(9) Uani 1 1 d . . .
C43 C 0.1074(3) 0.7218(2) 0.35930(14) 0.0234(8) Uani 1 1 d . . .
C44 C 0.0734(3) 0.7739(2) 0.32288(15) 0.0292(10) Uani 1 1 d . . .
H44 H 0.0227 0.7593 0.2994 0.035 Uiso 1 1 calc R . .
C45 C 0.1097(3) 0.8412(2) 0.32056(16) 0.0335(10) Uani 1 1 d . . .
H45 H 0.0828 0.8735 0.2965 0.040 Uiso 1 1 calc R . .
C46 C 0.1910(3) 0.8657(2) 0.35492(16) 0.0300(10) Uani 1 1 d . . .
C47 C 0.2533(3) 0.8062(2) 0.38002(13) 0.0214(8) Uani 1 1 d . . .
H47 H 0.2871 0.8261 0.4102 0.026 Uiso 1 1 calc . . .
C48 C 0.1926(3) 0.7399(2) 0.39169(13) 0.0211(8) Uani 1 1 d . . .
C49 C 0.2173(3) 0.6969(2) 0.43098(13) 0.0199(8) Uani 1 1 d . . .
C50 C 0.1655(3) 0.6288(2) 0.43735(14) 0.0223(8) Uani 1 1 d . . .
C51 C -0.0362(3) 0.6424(2) 0.33652(14) 0.0277(9) Uani 1 1 d . . .
C52 C -0.1135(3) 0.6290(2) 0.31394(15) 0.0316(10) Uani 1 1 d . . .
C53 C -0.2087(3) 0.6086(3) 0.21503(17) 0.0423(12) Uani 1 1 d . . .
H53 H -0.1540 0.5728 0.2112 0.051 Uiso 1 1 calc . . .
C54 C -0.1702(6) 0.6814(4) 0.1980(2) 0.077(2) Uani 1 1 d . . .
H54A H -0.1454 0.6755 0.1663 0.116 Uiso 1 1 calc R . .
H54B H -0.1159 0.6984 0.2205 0.116 Uiso 1 1 calc R . .
H54C H -0.2247 0.7169 0.1963 0.116 Uiso 1 1 calc R . .
C55 C -0.2977(4) 0.5830(3) 0.18202(18) 0.0581(16) Uani 1 1 d . . .
H55A H -0.3513 0.6192 0.1818 0.087 Uiso 1 1 calc R . .
H55B H -0.3221 0.5366 0.1936 0.087 Uiso 1 1 calc R . .
H55C H -0.2769 0.5769 0.1496 0.087 Uiso 1 1 calc R . .
C56 C -0.2660(4) 0.5116(3) 0.29825(18) 0.0461(13) Uani 1 1 d . . .
H56 H -0.3284 0.4973 0.2788 0.055 Uiso 1 1 calc . . .
C57 C -0.1843(4) 0.4567(3) 0.2874(2) 0.0585(15) Uani 1 1 d . . .
H57A H -0.1213 0.4702 0.3052 0.088 Uiso 1 1 calc R . .
H57B H -0.1752 0.4571 0.2531 0.088 Uiso 1 1 calc R . .
H57C H -0.2042 0.4080 0.2970 0.088 Uiso 1 1 calc R . .
C58 C -0.2871(5) 0.5059(4) 0.3509(2) 0.0692(18) Uani 1 1 d . . .
H58A H -0.3030 0.4554 0.3584 0.104 Uiso 1 1 calc R . .
H58B H -0.3439 0.5371 0.3571 0.104 Uiso 1 1 calc R . .
H58C H -0.2281 0.5215 0.3709 0.104 Uiso 1 1 calc R . .
C59 C -0.3279(4) 0.6743(3) 0.30032(18) 0.0483(13) Uani 1 1 d . . .
H59 H -0.3337 0.6642 0.3350 0.058 Uiso 1 1 calc . . .
C60 C -0.4327(4) 0.6618(4) 0.2759(2) 0.078(2) Uani 1 1 d . . .
H60A H -0.4787 0.6983 0.2870 0.117 Uiso 1 1 calc R . .
H60B H -0.4561 0.6133 0.2839 0.117 Uiso 1 1 calc R . .
H60C H -0.4302 0.6660 0.2412 0.117 Uiso 1 1 calc R . .
C61 C -0.2975(5) 0.7526(4) 0.2976(3) 0.097(3) Uani 1 1 d . . .
H61A H -0.2932 0.7664 0.2641 0.146 Uiso 1 1 calc R . .
H61B H -0.2323 0.7594 0.3152 0.146 Uiso 1 1 calc R . .
H61C H -0.3473 0.7830 0.3118 0.146 Uiso 1 1 calc R . .
C62 C 0.2895(3) 0.7203(2) 0.46893(14) 0.0246(9) Uani 1 1 d . . .
C63 C 0.3394(3) 0.7393(2) 0.50387(14) 0.0271(9) Uani 1 1 d . . .
C64 C 0.4600(4) 0.7069(3) 0.59777(18) 0.0472(13) Uani 1 1 d . . .
H64 H 0.4195 0.6614 0.5944 0.057 Uiso 1 1 calc . . .
C65 C 0.5604(4) 0.6901(3) 0.5783(2) 0.0632(17) Uani 1 1 d . . .
H65A H 0.6060 0.7311 0.5847 0.095 Uiso 1 1 calc R . .
H65B H 0.5509 0.6819 0.5437 0.095 Uiso 1 1 calc R . .
H65C H 0.5890 0.6464 0.5938 0.095 Uiso 1 1 calc R . .
C66 C 0.4726(6) 0.7243(4) 0.6516(2) 0.093(3) Uani 1 1 d . . .
H66A H 0.5056 0.6835 0.6687 0.140 Uiso 1 1 calc R . .
H66B H 0.4068 0.7324 0.6636 0.140 Uiso 1 1 calc R . .
H66C H 0.5134 0.7681 0.6566 0.140 Uiso 1 1 calc R . .
C67 C 0.4707(3) 0.8585(3) 0.54824(17) 0.0391(11) Uani 1 1 d . . .
H67 H 0.5383 0.8379 0.5438 0.047 Uiso 1 1 calc . . .
C68 C 0.4847(5) 0.9122(3) 0.5898(2) 0.0656(17) Uani 1 1 d . . .
H68A H 0.5338 0.9491 0.5824 0.098 Uiso 1 1 calc R . .
H68B H 0.5085 0.8861 0.6189 0.098 Uiso 1 1 calc R . .
H68C H 0.4208 0.9356 0.5947 0.098 Uiso 1 1 calc R . .
C69 C 0.4386(4) 0.8980(3) 0.50252(18) 0.0489(13) Uani 1 1 d . . .
H69A H 0.3741 0.9218 0.5058 0.073 Uiso 1 1 calc R . .
H69B H 0.4320 0.8633 0.4761 0.073 Uiso 1 1 calc R . .
H69C H 0.4887 0.9346 0.4961 0.073 Uiso 1 1 calc R . .
C70 C 0.2723(4) 0.8045(3) 0.59241(18) 0.0468(13) Uani 1 1 d . . .
H70 H 0.2949 0.8239 0.6247 0.056 Uiso 1 1 calc . . .
C71 C 0.2060(4) 0.7375(4) 0.6002(2) 0.0723(19) Uani 1 1 d . . .
H71A H 0.1476 0.7524 0.6167 0.108 Uiso 1 1 calc R . .
H71B H 0.2445 0.7015 0.6195 0.108 Uiso 1 1 calc R . .
H71C H 0.1839 0.7163 0.5692 0.108 Uiso 1 1 calc R . .
C72 C 0.2115(4) 0.8646(4) 0.5660(2) 0.0701(19) Uani 1 1 d . . .
H72A H 0.1940 0.8495 0.5329 0.105 Uiso 1 1 calc R . .
H72B H 0.2513 0.9092 0.5661 0.105 Uiso 1 1 calc R . .
H72C H 0.1503 0.8736 0.5820 0.105 Uiso 1 1 calc R . .
O1 O 0.3514(2) 0.87537(18) 0.28569(12) 0.0440(8) Uani 1 1 d . . .
O2 O 0.2097(2) 0.92983(17) 0.36220(12) 0.0411(8) Uani 1 1 d . . .
Si1 Si 0.84470(8) 0.83252(6) 0.49546(4) 0.0247(3) Uani 1 1 d . . .
Si2 Si 0.21210(9) 0.52705(7) 0.27085(4) 0.0282(3) Uani 1 1 d . . .
Si3 Si -0.23357(9) 0.60655(7) 0.28023(4) 0.0329(3) Uani 1 1 d . . .
Si4 Si 0.38816(9) 0.77849(7) 0.56188(4) 0.0304(3) Uani 1 1 d . . .


_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
C1 C2 1.364(6) . ?
C1 C14 1.414(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.415(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.423(6) . ?
C5 C14 1.429(5) . ?
C6 C7 1.395(6) . ?
C6 C15 1.453(6) . ?
C7 C12 1.428(5) . ?
C7 C8 1.461(6) . ?
C8 C9 1.339(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.471(6) . ?
C9 H9 0.9500 . ?
C10 O1 1.209(5) . ?
C10 C11 1.524(6) . ?
C11 C12 1.514(5) . ?
C11 C47 1.616(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.387(5) . ?
C13 C14 1.442(5) . ?
C13 C26 1.449(5) . ?
C15 C16 1.199(6) . ?
C16 Si1 1.849(4) . ?
C17 C19 1.526(6) . ?
C17 C18 1.530(6) . ?
C17 Si1 1.883(4) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.501(9) . ?
C20 C21 1.546(7) . ?
C20 Si1 1.894(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.522(6) . ?
C23 C25 1.535(6) . ?
C23 Si1 1.887(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.204(5) . ?
C27 Si2 1.854(4) . ?
C28 C29 1.517(7) . ?
C28 C30 1.539(7) . ?
C28 Si2 1.895(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.520(7) . ?
C31 C33 1.536(7) . ?
C31 Si2 1.892(5) . ?
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 1.525(8) . ?
C34 C35 1.539(7) . ?
C34 Si2 1.894(5) . ?
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 C38 1.373(6) . ?
C37 C50 1.409(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.353(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.418(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.424(6) . ?
C41 C50 1.432(5) . ?
C42 C43 1.395(6) . ?
C42 C51 1.451(5) . ?
C43 C48 1.446(5) . ?
C43 C44 1.450(5) . ?
C44 C45 1.336(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.473(6) . ?
C45 H45 0.9500 . ?
C46 O2 1.222(5) . ?
C46 C47 1.520(5) . ?
C47 C48 1.518(5) . ?
C47 H47 1.0000 . ?
C48 C49 1.378(5) . ?
C49 C62 1.451(5) . ?
C49 C50 1.452(5) . ?
C51 C52 1.200(5) . ?
C52 Si3 1.854(4) . ?
C53 C54 1.526(8) . ?
C53 C55 1.531(6) . ?
C53 Si3 1.886(5) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.530(7) . ?
C56 C57 1.539(7) . ?
C56 Si3 1.881(5) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.502(8) . ?
C59 C60 1.536(7) . ?
C59 Si3 1.894(5) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.198(5) . ?
C63 Si4 1.856(4) . ?
C64 C65 1.526(8) . ?
C64 C66 1.541(7) . ?
C64 Si4 1.882(5) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.511(7) . ?
C67 C68 1.530(7) . ?
C67 Si4 1.900(5) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.534(8) . ?
C70 C71 1.546(8) . ?
C70 Si4 1.894(5) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
C2 C1 C14 121.2(4) . . ?
C2 C1 H1 119.4 . . ?
C14 C1 H1 119.4 . . ?
C1 C2 C3 120.2(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 C14 119.4(4) . . ?
C4 C5 C14 118.0(4) . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 C15 120.1(4) . . ?
C5 C6 C15 118.7(4) . . ?
C6 C7 C12 119.5(4) . . ?
C6 C7 C8 121.6(4) . . ?
C12 C7 C8 118.7(4) . . ?
C9 C8 C7 123.1(4) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
O1 C10 C9 122.3(4) . . ?
O1 C10 C11 122.2(4) . . ?
C9 C10 C11 115.5(4) . . ?
C12 C11 C10 112.8(3) . . ?
C12 C11 C47 108.9(3) . . ?
C10 C11 C47 108.1(3) . . ?
C12 C11 H11 109.0 . . ?
C10 C11 H11 109.0 . . ?
C47 C11 H11 109.0 . . ?
C13 C12 C7 120.3(4) . . ?
C13 C12 C11 121.4(3) . . ?
C7 C12 C11 118.3(3) . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 C26 121.4(4) . . ?
C14 C13 C26 117.7(4) . . ?
C1 C14 C5 119.1(4) . . ?
C1 C14 C13 122.3(4) . . ?
C5 C14 C13 118.6(4) . . ?
C16 C15 C6 177.4(5) . . ?
C15 C16 Si1 175.1(4) . . ?
C19 C17 C18 110.1(4) . . ?
C19 C17 Si1 112.6(3) . . ?
C18 C17 Si1 112.2(3) . . ?
C19 C17 H17 107.2 . . ?
C18 C17 H17 107.2 . . ?
Si1 C17 H17 107.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.2(5) . . ?
C22 C20 Si1 115.7(4) . . ?
C21 C20 Si1 112.7(4) . . ?
C22 C20 H20 106.2 . . ?
C21 C20 H20 106.2 . . ?
Si1 C20 H20 106.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 110.8(4) . . ?
C24 C23 Si1 113.3(3) . . ?
C25 C23 Si1 112.1(3) . . ?
C24 C23 H23 106.7 . . ?
C25 C23 H23 106.7 . . ?
Si1 C23 H23 106.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C13 173.9(4) . . ?
C26 C27 Si2 174.0(4) . . ?
C29 C28 C30 110.5(5) . . ?
C29 C28 Si2 111.7(4) . . ?
C30 C28 Si2 112.5(3) . . ?
C29 C28 H28 107.3 . . ?
C30 C28 H28 107.3 . . ?
Si2 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.7(5) . . ?
C32 C31 Si2 115.0(3) . . ?
C33 C31 Si2 112.8(4) . . ?
C32 C31 H31 105.8 . . ?
C33 C31 H31 105.8 . . ?
Si2 C31 H31 105.8 . . ?
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 110.2(5) . . ?
C36 C34 Si2 114.8(4) . . ?
C35 C34 Si2 112.5(4) . . ?
C36 C34 H34 106.2 . . ?
C35 C34 H34 106.2 . . ?
Si2 C34 H34 106.2 . . ?
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 . . ?
C38 C37 C50 121.0(4) . . ?
C38 C37 H37 119.5 . . ?
C50 C37 H37 119.5 . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 121.7(4) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C42 122.8(4) . . ?
C40 C41 C50 118.1(4) . . ?
C42 C41 C50 119.0(4) . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 C51 120.1(4) . . ?
C41 C42 C51 118.6(4) . . ?
C42 C43 C48 119.6(4) . . ?
C42 C43 C44 121.3(4) . . ?
C48 C43 C44 118.9(4) . . ?
C45 C44 C43 123.5(4) . . ?
C45 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
O2 C46 C45 122.6(4) . . ?
O2 C46 C47 121.4(4) . . ?
C45 C46 C47 116.0(4) . . ?
C46 C47 C48 113.3(3) . . ?
C46 C47 C11 107.0(3) . . ?
C48 C47 C11 109.0(3) . . ?
C46 C47 H47 109.2 . . ?
C48 C47 H47 109.2 . . ?
C11 C47 H47 109.2 . . ?
C49 C48 C43 120.1(3) . . ?
C49 C48 C47 122.4(3) . . ?
C43 C48 C47 117.5(3) . . ?
C48 C49 C62 121.6(4) . . ?
C48 C49 C50 120.5(3) . . ?
C62 C49 C50 117.7(3) . . ?
C37 C50 C41 118.8(4) . . ?
C37 C50 C49 122.1(3) . . ?
C41 C50 C49 119.1(3) . . ?
C52 C51 C42 176.8(4) . . ?
C51 C52 Si3 178.5(4) . . ?
C54 C53 C55 110.4(5) . . ?
C54 C53 Si3 114.2(4) . . ?
C55 C53 Si3 113.2(4) . . ?
C54 C53 H53 106.1 . . ?
C55 C53 H53 106.1 . . ?
Si3 C53 H53 106.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C57 109.4(5) . . ?
C58 C56 Si3 112.8(4) . . ?
C57 C56 Si3 112.0(4) . . ?
C58 C56 H56 107.4 . . ?
C57 C56 H56 107.4 . . ?
Si3 C56 H56 107.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C60 111.3(5) . . ?
C61 C59 Si3 115.4(4) . . ?
C60 C59 Si3 112.3(4) . . ?
C61 C59 H59 105.7 . . ?
C60 C59 H59 105.7 . . ?
Si3 C59 H59 105.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C49 171.8(4) . . ?
C62 C63 Si4 166.3(4) . . ?
C65 C64 C66 111.1(5) . . ?
C65 C64 Si4 112.4(4) . . ?
C66 C64 Si4 113.2(4) . . ?
C65 C64 H64 106.6 . . ?
C66 C64 H64 106.6 . . ?
Si4 C64 H64 106.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C68 110.3(4) . . ?
C69 C67 Si4 114.3(3) . . ?
C68 C67 Si4 112.8(4) . . ?
C69 C67 H67 106.3 . . ?
C68 C67 H67 106.3 . . ?
Si4 C67 H67 106.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 C71 110.7(5) . . ?
C72 C70 Si4 112.9(4) . . ?
C71 C70 Si4 111.3(4) . . ?
C72 C70 H70 107.2 . . ?
C71 C70 H70 107.2 . . ?
Si4 C70 H70 107.2 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C16 Si1 C17 106.72(19) . . ?
C16 Si1 C23 107.19(19) . . ?
C17 Si1 C23 110.5(2) . . ?
C16 Si1 C20 107.6(2) . . ?
C17 Si1 C20 112.6(2) . . ?
C23 Si1 C20 112.0(2) . . ?
C27 Si2 C31 106.8(2) . . ?
C27 Si2 C34 108.0(2) . . ?
C31 Si2 C34 110.1(2) . . ?
C27 Si2 C28 105.8(2) . . ?
C31 Si2 C28 112.5(2) . . ?
C34 Si2 C28 113.3(2) . . ?
C52 Si3 C56 106.3(2) . . ?
C52 Si3 C53 106.3(2) . . ?
C56 Si3 C53 110.0(2) . . ?
C52 Si3 C59 106.0(2) . . ?
C56 Si3 C59 111.1(2) . . ?
C53 Si3 C59 116.6(2) . . ?
C63 Si4 C64 109.3(2) . . ?
C63 Si4 C70 104.4(2) . . ?
C64 Si4 C70 109.9(2) . . ?
C63 Si4 C67 107.3(2) . . ?
C64 Si4 C67 111.6(2) . . ?
C70 Si4 C67 114.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1041272'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67.20 H91.20 N1.60 O2.40 Si3.20'
_chemical_formula_weight         1049.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

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

_cell_length_a                   13.3100(5)
_cell_length_b                   29.8304(10)
_cell_length_c                   19.4965(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.590(2)
_cell_angle_gamma                90.00
_cell_volume                     7725.8(5)
_cell_formula_units_Z            5
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    19096
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9401
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            68957
_diffrn_reflns_av_R_equivalents  0.1586
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             15087
_reflns_number_gt                13754
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0976P)²+6.5078P] where P=(Fo²+2Fc²)/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         15087
_refine_ls_number_parameters     875
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1961
_refine_ls_wR_factor_gt          0.1909
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.007
_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
C1 C 0.60728(15) 0.29578(7) 0.17480(10) 0.0185(4) Uani 1 1 d . . .
H1 H 0.5840 0.2639 0.1741 0.022 Uiso 1 1 calc R . .
C2 C 0.63768(15) 0.30873(8) 0.10282(10) 0.0214(4) Uani 1 1 d . . .
C3 C 0.71102(16) 0.34690(8) 0.10332(11) 0.0226(4) Uani 1 1 d . . .
H2 H 0.7200 0.3623 0.0615 0.027 Uiso 1 1 calc R . .
C4 C 0.76402(16) 0.36005(7) 0.15987(11) 0.0218(4) Uani 1 1 d . . .
H3 H 0.8048 0.3861 0.1579 0.026 Uiso 1 1 calc R . .
C5 C 0.76178(15) 0.33585(7) 0.22519(10) 0.0185(4) Uani 1 1 d . . .
C6 C 0.83513(15) 0.34351(7) 0.27812(10) 0.0191(4) Uani 1 1 d . . .
C7 C 0.83703(15) 0.31688(7) 0.33959(10) 0.0201(4) Uani 1 1 d . . .
C8 C 0.91153(17) 0.32337(8) 0.39351(11) 0.0272(5) Uani 1 1 d . . .
H4 H 0.9612 0.3459 0.3895 0.033 Uiso 1 1 calc R . .
C9 C 0.91280(19) 0.29737(10) 0.45153(12) 0.0333(6) Uani 1 1 d . . .
H5 H 0.9635 0.3019 0.4873 0.040 Uiso 1 1 calc R . .
C10 C 0.83985(19) 0.26413(9) 0.45842(12) 0.0311(5) Uani 1 1 d . . .
H6 H 0.8402 0.2468 0.4993 0.037 Uiso 1 1 calc R . .
C11 C 0.76757(17) 0.25643(8) 0.40606(11) 0.0242(5) Uani 1 1 d . . .
H7 H 0.7189 0.2335 0.4108 0.029 Uiso 1 1 calc R . .
C12 C 0.76530(15) 0.28243(7) 0.34524(10) 0.0201(4) Uani 1 1 d . . .
C13 C 0.69264(15) 0.27414(7) 0.28885(10) 0.0188(4) Uani 1 1 d . . .
C14 C 0.68911(15) 0.30153(7) 0.23134(10) 0.0179(4) Uani 1 1 d . . .
C15 C 0.62915(16) 0.23532(7) 0.29209(10) 0.0210(4) Uani 1 1 d . . .
C16 C 0.58441(17) 0.20034(8) 0.29563(11) 0.0252(5) Uani 1 1 d . . .
C17 C 0.5118(2) 0.12035(8) 0.21259(12) 0.0302(5) Uani 1 1 d . . .
H8 H 0.4859 0.0890 0.2166 0.036 Uiso 1 1 calc R . .
C18 C 0.6087(3) 0.11778(12) 0.17482(16) 0.0528(8) Uani 1 1 d . . .
H9 H 0.5938 0.1057 0.1286 0.079 Uiso 1 1 calc R . .
H10 H 0.6570 0.0981 0.2002 0.079 Uiso 1 1 calc R . .
H11 H 0.6376 0.1479 0.1715 0.079 Uiso 1 1 calc R . .
C19 C 0.4315(3) 0.14707(10) 0.17031(13) 0.0435(7) Uani 1 1 d . . .
H12 H 0.4537 0.1782 0.1662 0.065 Uiso 1 1 calc R . .
H13 H 0.3681 0.1463 0.1933 0.065 Uiso 1 1 calc R . .
H14 H 0.4213 0.1338 0.1244 0.065 Uiso 1 1 calc R . .
C20 C 0.6238(2) 0.10880(9) 0.35709(17) 0.0422(7) Uani 1 1 d . . .
H15 H 0.6048 0.1141 0.4052 0.051 Uiso 0.766(9) 1 calc PR A 1
H16 H 0.6799 0.1117 0.3256 0.051 Uiso 0.234(9) 1 calc PR A 2
C21 C 0.7304(3) 0.12338(14) 0.3574(3) 0.0500(14) Uani 0.766(9) 1 d P A 1
H17 H 0.7353 0.1552 0.3698 0.075 Uiso 0.766(9) 1 calc PR A 1
H18 H 0.7552 0.1190 0.3116 0.075 Uiso 0.766(9) 1 calc PR A 1
H19 H 0.7712 0.1056 0.3911 0.075 Uiso 0.766(9) 1 calc PR A 1
C22 C 0.6768(10) 0.1240(4) 0.4127(7) 0.045(4) Uani 0.234(9) 1 d P A 2
H20 H 0.7324 0.1033 0.4248 0.068 Uiso 0.234(9) 1 calc PR A 2
H21 H 0.6330 0.1260 0.4512 0.068 Uiso 0.234(9) 1 calc PR A 2
H22 H 0.7039 0.1537 0.4031 0.068 Uiso 0.234(9) 1 calc PR A 2
C23 C 0.6096(2) 0.05817(9) 0.34633(18) 0.0448(7) Uani 1 1 d . A .
H23 H 0.6210 0.0505 0.2986 0.067 Uiso 1 1 calc R . .
H24 H 0.5409 0.0498 0.3564 0.067 Uiso 1 1 calc R . .
H25 H 0.6578 0.0419 0.3772 0.067 Uiso 1 1 calc R . .
C24 C 0.40718(18) 0.14847(8) 0.34284(12) 0.0268(5) Uani 1 1 d . . .
H26 H 0.3619 0.1672 0.3116 0.032 Uiso 1 1 calc R A .
C25 C 0.4183(3) 0.17249(12) 0.41256(14) 0.0508(8) Uani 1 1 d . A .
H27 H 0.3515 0.1778 0.4294 0.076 Uiso 1 1 calc R . .
H28 H 0.4526 0.2012 0.4072 0.076 Uiso 1 1 calc R . .
H29 H 0.4579 0.1538 0.4456 0.076 Uiso 1 1 calc R . .
C26 C 0.3563(2) 0.10291(11) 0.3503(3) 0.0699(12) Uani 1 1 d . A .
H30 H 0.4008 0.0831 0.3784 0.105 Uiso 1 1 calc R . .
H31 H 0.3427 0.0895 0.3047 0.105 Uiso 1 1 calc R . .
H32 H 0.2929 0.1069 0.3725 0.105 Uiso 1 1 calc R . .
C27 C 0.91261(16) 0.37618(7) 0.27183(10) 0.0209(4) Uani 1 1 d . . .
C28 C 0.98175(16) 0.40237(7) 0.26990(11) 0.0218(4) Uani 1 1 d . . .
C29 C 1.0470(2) 0.49468(8) 0.23346(14) 0.0342(6) Uani 1 1 d . . .
H33 H 1.0023 0.5082 0.2673 0.041 Uiso 1 1 calc R . .
C30 C 0.9828(3) 0.48829(11) 0.16543(15) 0.0494(7) Uani 1 1 d . . .
H34 H 0.9596 0.5176 0.1480 0.074 Uiso 1 1 calc R . .
H35 H 0.9245 0.4694 0.1736 0.074 Uiso 1 1 calc R . .
H36 H 1.0236 0.4739 0.1316 0.074 Uiso 1 1 calc R . .
C31 C 1.1319(3) 0.52767(10) 0.2240(2) 0.0538(8) Uani 1 1 d . . .
H37 H 1.1758 0.5160 0.1896 0.081 Uiso 1 1 calc R . .
H38 H 1.1710 0.5317 0.2678 0.081 Uiso 1 1 calc R . .
H39 H 1.1037 0.5565 0.2084 0.081 Uiso 1 1 calc R . .
C32 C 1.18604(17) 0.41307(8) 0.21288(12) 0.0276(5) Uani 1 1 d . . .
H40 H 1.1655 0.4225 0.1648 0.033 Uiso 1 1 calc R . .
C33 C 1.29450(19) 0.43004(11) 0.22819(16) 0.0427(7) Uani 1 1 d . . .
H41 H 1.3193 0.4199 0.2740 0.064 Uiso 1 1 calc R . .
H42 H 1.2952 0.4629 0.2266 0.064 Uiso 1 1 calc R . .
H43 H 1.3379 0.4181 0.1937 0.064 Uiso 1 1 calc R . .
C34 C 1.1839(2) 0.36174(9) 0.21377(15) 0.0389(6) Uani 1 1 d . . .
H44 H 1.2280 0.3501 0.1795 0.058 Uiso 1 1 calc R . .
H45 H 1.1150 0.3513 0.2030 0.058 Uiso 1 1 calc R . .
H46 H 1.2075 0.3510 0.2595 0.058 Uiso 1 1 calc R . .
C35 C 1.14147(19) 0.44474(9) 0.36247(12) 0.0319(5) Uani 1 1 d . . .
H47 H 1.1957 0.4680 0.3644 0.038 Uiso 1 1 calc R . .
C36 C 1.0585(2) 0.46135(10) 0.40725(14) 0.0419(7) Uani 1 1 d . . .
H48 H 1.0022 0.4401 0.4043 0.063 Uiso 1 1 calc R . .
H49 H 1.0349 0.4909 0.3910 0.063 Uiso 1 1 calc R . .
H50 H 1.0852 0.4637 0.4551 0.063 Uiso 1 1 calc R . .
C37 C 1.1877(2) 0.40140(11) 0.39273(14) 0.0434(7) Uani 1 1 d . . .
H51 H 1.2111 0.4065 0.4407 0.065 Uiso 1 1 calc R . .
H52 H 1.2446 0.3924 0.3663 0.065 Uiso 1 1 calc R . .
H53 H 1.1367 0.3776 0.3904 0.065 Uiso 1 1 calc R . .
C38 C 0.51511(15) 0.32722(7) 0.18361(10) 0.0182(4) Uani 1 1 d . . .
H54 H 0.5401 0.3580 0.1957 0.022 Uiso 1 1 calc R . .
C39 C 0.46557(16) 0.32776(8) 0.11008(10) 0.0221(4) Uani 1 1 d . . .
C40 C 0.39346(16) 0.28974(8) 0.09666(11) 0.0253(5) Uani 1 1 d . . .
H55 H 0.3765 0.2812 0.0504 0.030 Uiso 1 1 calc R . .
C41 C 0.35236(16) 0.26750(8) 0.14686(11) 0.0226(4) Uani 1 1 d . . .
H56 H 0.3097 0.2427 0.1354 0.027 Uiso 1 1 calc R . .
C42 C 0.37061(15) 0.27983(7) 0.21945(10) 0.0186(4) Uani 1 1 d . . .
C43 C 0.30795(15) 0.26386(7) 0.26819(11) 0.0188(4) Uani 1 1 d . . .
C44 C 0.32082(16) 0.27908(7) 0.33836(11) 0.0206(4) Uani 1 1 d . . .
C45 C 0.25609(17) 0.26465(8) 0.38870(12) 0.0257(5) Uani 1 1 d . . .
H57 H 0.2034 0.2441 0.3767 0.031 Uiso 1 1 calc R . .
C46 C 0.26913(18) 0.28030(9) 0.45495(12) 0.0297(5) Uani 1 1 d . . .
H58 H 0.2247 0.2708 0.4883 0.036 Uiso 1 1 calc R . .
C47 C 0.34746(19) 0.31019(9) 0.47375(11) 0.0301(5) Uani 1 1 d . . .
H59 H 0.3569 0.3201 0.5200 0.036 Uiso 1 1 calc R . .
C48 C 0.41050(17) 0.32521(8) 0.42576(11) 0.0252(5) Uani 1 1 d . . .
H60 H 0.4630 0.3456 0.4388 0.030 Uiso 1 1 calc R . .
C49 C 0.39756(16) 0.31040(7) 0.35665(10) 0.0200(4) Uani 1 1 d . . .
C50 C 0.45954(15) 0.32751(7) 0.30439(10) 0.0191(4) Uani 1 1 d . . .
C51 C 0.44702(15) 0.31163(7) 0.23754(10) 0.0178(4) Uani 1 1 d . . .
C52 C 0.22666(16) 0.23409(7) 0.24883(11) 0.0213(4) Uani 1 1 d . . .
C53 C 0.15694(16) 0.20965(7) 0.23260(11) 0.0220(4) Uani 1 1 d . . .
C54 C 0.09918(18) 0.12873(8) 0.14995(12) 0.0283(5) Uani 1 1 d . . .
H61 H 0.1490 0.1114 0.1799 0.034 Uiso 1 1 calc R . .
C55 C 0.1564(2) 0.14766(10) 0.09072(14) 0.0380(6) Uani 1 1 d . . .
H62 H 0.1889 0.1231 0.0671 0.057 Uiso 1 1 calc R . .
H63 H 0.2077 0.1688 0.1089 0.057 Uiso 1 1 calc R . .
H64 H 0.1092 0.1632 0.0582 0.057 Uiso 1 1 calc R . .
C56 C 0.0193(2) 0.09547(10) 0.12265(16) 0.0465(7) Uani 1 1 d . . .
H65 H -0.0285 0.1107 0.0903 0.070 Uiso 1 1 calc R . .
H66 H -0.0165 0.0834 0.1610 0.070 Uiso 1 1 calc R . .
H67 H 0.0517 0.0709 0.0991 0.070 Uiso 1 1 calc R . .
C57 C -0.04718(18) 0.21033(8) 0.15552(12) 0.0287(5) Uani 1 1 d . . .
H68 H -0.0261 0.2118 0.1072 0.034 Uiso 1 1 calc R . .
C58 C -0.0511(2) 0.25902(10) 0.18198(17) 0.0462(7) Uani 1 1 d . . .
H69 H -0.0996 0.2762 0.1527 0.069 Uiso 1 1 calc R . .
H70 H 0.0157 0.2727 0.1808 0.069 Uiso 1 1 calc R . .
H71 H -0.0720 0.2591 0.2293 0.069 Uiso 1 1 calc R . .
C59 C -0.1531(2) 0.18993(12) 0.15232(17) 0.0470(7) Uani 1 1 d . . .
H72 H -0.1772 0.1884 0.1988 0.071 Uiso 1 1 calc R . .
H73 H -0.1510 0.1597 0.1329 0.071 Uiso 1 1 calc R . .
H74 H -0.1988 0.2086 0.1232 0.071 Uiso 1 1 calc R . .
C60 C -0.00327(19) 0.15028(9) 0.28490(12) 0.0318(5) Uani 1 1 d . . .
H75 H -0.0626 0.1312 0.2703 0.038 Uiso 1 1 calc R . .
C61 C 0.0740(3) 0.12028(11) 0.32385(16) 0.0518(8) Uani 1 1 d . . .
H76 H 0.1331 0.1381 0.3389 0.078 Uiso 1 1 calc R . .
H77 H 0.0944 0.0961 0.2936 0.078 Uiso 1 1 calc R . .
H78 H 0.0441 0.1073 0.3640 0.078 Uiso 1 1 calc R . .
C62 C -0.0395(3) 0.18676(12) 0.33298(15) 0.0500(8) Uani 1 1 d . . .
H79 H -0.0609 0.1729 0.3752 0.075 Uiso 1 1 calc R . .
H80 H -0.0963 0.2029 0.3101 0.075 Uiso 1 1 calc R . .
H81 H 0.0156 0.2078 0.3444 0.075 Uiso 1 1 calc R . .
C63 C 0.52868(16) 0.36287(7) 0.32271(10) 0.0212(4) Uani 1 1 d . . .
C64 C 0.58066(17) 0.39452(8) 0.34081(11) 0.0247(5) Uani 1 1 d . . .
C65 C 0.7042(2) 0.46850(8) 0.29044(13) 0.0323(5) Uani 1 1 d . . .
H82 H 0.7390 0.4433 0.2677 0.039 Uiso 1 1 calc R . .
C66 C 0.6168(3) 0.48391(11) 0.23841(14) 0.0461(7) Uani 1 1 d . . .
H83 H 0.5846 0.5107 0.2562 0.069 Uiso 1 1 calc R . .
H84 H 0.5669 0.4598 0.2324 0.069 Uiso 1 1 calc R . .
H85 H 0.6439 0.4909 0.1941 0.069 Uiso 1 1 calc R . .
C67 C 0.7814(2) 0.50554(11) 0.30106(17) 0.0471(7) Uani 1 1 d . . .
H86 H 0.8037 0.5152 0.2564 0.071 Uiso 1 1 calc R . .
H87 H 0.8393 0.4944 0.3297 0.071 Uiso 1 1 calc R . .
H88 H 0.7512 0.5310 0.3240 0.071 Uiso 1 1 calc R . .
C68 C 0.75610(18) 0.42366(8) 0.43376(12) 0.0284(5) Uani 1 1 d . . .
H89 H 0.8106 0.4112 0.4063 0.034 Uiso 1 1 calc R . .
C69 C 0.8041(2) 0.46084(10) 0.47972(15) 0.0414(6) Uani 1 1 d . . .
H90 H 0.7535 0.4732 0.5089 0.062 Uiso 1 1 calc R . .
H91 H 0.8292 0.4847 0.4508 0.062 Uiso 1 1 calc R . .
H92 H 0.8600 0.4483 0.5087 0.062 Uiso 1 1 calc R . .
C70 C 0.7192(2) 0.38510(10) 0.47850(13) 0.0385(6) Uani 1 1 d . . .
H93 H 0.7741 0.3755 0.5110 0.058 Uiso 1 1 calc R . .
H94 H 0.6976 0.3598 0.4490 0.058 Uiso 1 1 calc R . .
H95 H 0.6624 0.3955 0.5039 0.058 Uiso 1 1 calc R . .
C71 C 0.56365(18) 0.48232(8) 0.41513(12) 0.0299(5) Uani 1 1 d . . .
H96 H 0.5621 0.4708 0.4632 0.036 Uiso 1 1 calc R . .
C72 C 0.6013(2) 0.53195(9) 0.42189(14) 0.0393(6) Uani 1 1 d . . .
H97 H 0.5989 0.5459 0.3763 0.059 Uiso 1 1 calc R . .
H98 H 0.6706 0.5323 0.4420 0.059 Uiso 1 1 calc R . .
H99 H 0.5579 0.5487 0.4516 0.059 Uiso 1 1 calc R . .
C73 C 0.4557(2) 0.48177(11) 0.38604(16) 0.0456(7) Uani 1 1 d . . .
H100 H 0.4158 0.5027 0.4119 0.068 Uiso 1 1 calc R . .
H101 H 0.4282 0.4515 0.3898 0.068 Uiso 1 1 calc R . .
H102 H 0.4532 0.4907 0.3376 0.068 Uiso 1 1 calc R . .
C74 C 0.61454(19) 0.23706(9) 0.04720(13) 0.0315(5) Uani 1 1 d . . .
H103 H 0.5877 0.2243 0.0886 0.047 Uiso 1 1 calc R . .
H104 H 0.6520 0.2140 0.0237 0.047 Uiso 1 1 calc R . .
H105 H 0.5589 0.2479 0.0163 0.047 Uiso 1 1 calc R . .
C75 C 0.4703(2) 0.40645(9) 0.08476(13) 0.0348(6) Uani 1 1 d . . .
H106 H 0.5130 0.4114 0.1268 0.052 Uiso 1 1 calc R . .
H107 H 0.4256 0.4323 0.0765 0.052 Uiso 1 1 calc R . .
H108 H 0.5127 0.4028 0.0458 0.052 Uiso 1 1 calc R . .
O1 O 0.54669(11) 0.32308(5) 0.06575(7) 0.0228(3) Uani 1 1 d . . .
O2 O 0.68050(11) 0.27360(6) 0.06608(8) 0.0251(3) Uani 1 1 d . . .
O3 O 0.41154(12) 0.36706(6) 0.09219(8) 0.0276(4) Uani 1 1 d . . .
Si1 Si 0.53101(4) 0.14343(2) 0.30251(3) 0.02121(15) Uani 1 1 d . A .
Si2 Si 1.09312(4) 0.43920(2) 0.27000(3) 0.02120(15) Uani 1 1 d . . .
Si3 Si 0.04803(4) 0.174343(19) 0.20517(3) 0.01900(15) Uani 1 1 d . . .
Si4 Si 0.65325(4) 0.44418(2) 0.37057(3) 0.02009(15) Uani 1 1 d . . .
C76 C 0.0686(4) 0.3099(2) 0.0293(3) 0.1032(18) Uani 1 1 d D . .
H109 H 0.0710 0.2781 0.0331 0.124 Uiso 1 1 calc R . .
C77 C 0.1456(5) 0.3371(4) 0.0147(3) 0.188(6) Uani 1 1 d D . .
H110 H 0.2045 0.3216 0.0029 0.225 Uiso 1 1 calc R . .
C78 C 0.1533(7) 0.3787(5) 0.0138(3) 0.238(9) Uani 1 1 d D . .
H111 H 0.2079 0.3971 0.0019 0.285 Uiso 1 1 calc R . .
N4 N 0.0701(5) 0.38941(19) 0.0328(3) 0.131(2) Uani 1 1 d D . .
C79 C -0.0109(6) 0.3756(4) 0.0463(7) 0.261(9) Uani 1 1 d D . .
H112 H -0.0641 0.3935 0.0617 0.313 Uiso 1 1 calc R . .
C80 C -0.0150(6) 0.3369(3) 0.0378(3) 0.132(3) Uani 1 1 d D . .
H113 H -0.0793 0.3230 0.0365 0.159 Uiso 1 1 calc R . .
C86 C 0.1495(5) 0.5289(2) 1.0069(2) 0.0968(16) Uani 1 1 d D . .
H114 H 0.0878 0.5400 1.0221 0.116 Uiso 1 1 calc R . .
C81 C 0.1748(5) 0.4878(3) 1.0182(3) 0.120(2) Uani 1 1 d D . .
H115 H 0.1309 0.4685 1.0411 0.144 Uiso 1 1 calc R . .
N5 N 0.2627(7) 0.4719(4) 0.9981(5) 0.274(7) Uani 1 1 d D . .
C82 C 0.3358(9) 0.49894(18) 0.9654(2) 0.208(6) Uani 1 1 d D . .
H119 H 0.4004 0.4903 0.9520 0.250 Uiso 1 1 calc R . .
C84 C 0.2933(5) 0.5372(2) 0.9588(3) 0.142(3) Uani 1 1 d D . .
H117 H 0.3332 0.5586 0.9365 0.170 Uiso 1 1 calc R . .
C85 C 0.2059(4) 0.55383(19) 0.9761(2) 0.0866(14) Uani 1 1 d D . .
H118 H 0.1872 0.5839 0.9652 0.104 Uiso 1 1 calc R . .


_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
C1 C14 1.510(3) . ?
C1 C2 1.534(3) . ?
C1 C38 1.562(3) . ?
C1 H1 1.0000 . ?
C2 O2 1.410(3) . ?
C2 O1 1.436(3) . ?
C2 C3 1.499(3) . ?
C3 C4 1.330(3) . ?
C3 H2 0.9500 . ?
C4 C5 1.466(3) . ?
C4 H3 0.9500 . ?
C5 C6 1.394(3) . ?
C5 C14 1.418(3) . ?
C6 C27 1.430(3) . ?
C6 C7 1.437(3) . ?
C7 C12 1.412(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.371(3) . ?
C8 H4 0.9500 . ?
C9 C10 1.400(4) . ?
C9 H5 0.9500 . ?
C10 C11 1.377(3) . ?
C10 H6 0.9500 . ?
C11 C12 1.416(3) . ?
C11 H7 0.9500 . ?
C12 C13 1.439(3) . ?
C13 C14 1.386(3) . ?
C13 C15 1.437(3) . ?
C15 C16 1.206(3) . ?
C16 Si1 1.849(2) . ?
C17 C18 1.527(4) . ?
C17 C19 1.532(4) . ?
C17 Si1 1.886(2) . ?
C17 H8 1.0000 . ?
C18 H9 0.9800 . ?
C18 H10 0.9800 . ?
C18 H11 0.9800 . ?
C19 H12 0.9800 . ?
C19 H13 0.9800 . ?
C19 H14 0.9800 . ?
C20 C22 1.335(12) . ?
C20 C21 1.484(5) . ?
C20 C23 1.535(4) . ?
C20 Si1 1.887(3) . ?
C20 H15 1.0000 . ?
C20 H16 1.0000 . ?
C21 H17 0.9800 . ?
C21 H18 0.9800 . ?
C21 H19 0.9800 . ?
C22 H20 0.9800 . ?
C22 H21 0.9800 . ?
C22 H22 0.9800 . ?
C23 H23 0.9800 . ?
C23 H24 0.9800 . ?
C23 H25 0.9800 . ?
C24 C26 1.529(4) . ?
C24 C25 1.535(4) . ?
C24 Si1 1.876(2) . ?
C24 H26 1.0000 . ?
C25 H27 0.9800 . ?
C25 H28 0.9800 . ?
C25 H29 0.9800 . ?
C26 H30 0.9800 . ?
C26 H31 0.9800 . ?
C26 H32 0.9800 . ?
C27 C28 1.209(3) . ?
C28 Si2 1.845(2) . ?
C29 C31 1.519(4) . ?
C29 C30 1.544(4) . ?
C29 Si2 1.889(3) . ?
C29 H33 1.0000 . ?
C30 H34 0.9800 . ?
C30 H35 0.9800 . ?
C30 H36 0.9800 . ?
C31 H37 0.9800 . ?
C31 H38 0.9800 . ?
C31 H39 0.9800 . ?
C32 C34 1.532(4) . ?
C32 C33 1.541(3) . ?
C32 Si2 1.884(2) . ?
C32 H40 1.0000 . ?
C33 H41 0.9800 . ?
C33 H42 0.9800 . ?
C33 H43 0.9800 . ?
C34 H44 0.9800 . ?
C34 H45 0.9800 . ?
C34 H46 0.9800 . ?
C35 C36 1.533(4) . ?
C35 C37 1.533(4) . ?
C35 Si2 1.883(3) . ?
C35 H47 1.0000 . ?
C36 H48 0.9800 . ?
C36 H49 0.9800 . ?
C36 H50 0.9800 . ?
C37 H51 0.9800 . ?
C37 H52 0.9800 . ?
C37 H53 0.9800 . ?
C38 C51 1.504(3) . ?
C38 C39 1.540(3) . ?
C38 H54 1.0000 . ?
C39 O3 1.408(3) . ?
C39 O1 1.431(2) . ?
C39 C40 1.498(3) . ?
C40 C41 1.328(3) . ?
C40 H55 0.9500 . ?
C41 C42 1.468(3) . ?
C41 H56 0.9500 . ?
C42 C43 1.387(3) . ?
C42 C51 1.419(3) . ?
C43 C52 1.432(3) . ?
C43 C44 1.441(3) . ?
C44 C45 1.413(3) . ?
C44 C49 1.413(3) . ?
C45 C46 1.374(3) . ?
C45 H57 0.9500 . ?
C46 C47 1.403(3) . ?
C46 H58 0.9500 . ?
C47 C48 1.371(3) . ?
C47 H59 0.9500 . ?
C48 C49 1.418(3) . ?
C48 H60 0.9500 . ?
C49 C50 1.444(3) . ?
C50 C51 1.387(3) . ?
C50 C63 1.430(3) . ?
C52 C53 1.207(3) . ?
C53 Si3 1.844(2) . ?
C54 C56 1.525(4) . ?
C54 C55 1.530(4) . ?
C54 Si3 1.888(2) . ?
C54 H61 1.0000 . ?
C55 H62 0.9800 . ?
C55 H63 0.9800 . ?
C55 H64 0.9800 . ?
C56 H65 0.9800 . ?
C56 H66 0.9800 . ?
C56 H67 0.9800 . ?
C57 C59 1.533(4) . ?
C57 C58 1.543(4) . ?
C57 Si3 1.882(2) . ?
C57 H68 1.0000 . ?
C58 H69 0.9800 . ?
C58 H70 0.9800 . ?
C58 H71 0.9800 . ?
C59 H72 0.9800 . ?
C59 H73 0.9800 . ?
C59 H74 0.9800 . ?
C60 C61 1.529(4) . ?
C60 C62 1.534(4) . ?
C60 Si3 1.879(2) . ?
C60 H75 1.0000 . ?
C61 H76 0.9800 . ?
C61 H77 0.9800 . ?
C61 H78 0.9800 . ?
C62 H79 0.9800 . ?
C62 H80 0.9800 . ?
C62 H81 0.9800 . ?
C63 C64 1.210(3) . ?
C64 Si4 1.843(2) . ?
C65 C67 1.514(4) . ?
C65 C66 1.564(4) . ?
C65 Si4 1.887(2) . ?
C65 H82 1.0000 . ?
C66 H83 0.9800 . ?
C66 H84 0.9800 . ?
C66 H85 0.9800 . ?
C67 H86 0.9800 . ?
C67 H87 0.9800 . ?
C67 H88 0.9800 . ?
C68 C69 1.539(3) . ?
C68 C70 1.542(4) . ?
C68 Si4 1.886(2) . ?
C68 H89 1.0000 . ?
C69 H90 0.9800 . ?
C69 H91 0.9800 . ?
C69 H92 0.9800 . ?
C70 H93 0.9800 . ?
C70 H94 0.9800 . ?
C70 H95 0.9800 . ?
C71 C73 1.511(4) . ?
C71 C72 1.566(4) . ?
C71 Si4 1.898(2) . ?
C71 H96 1.0000 . ?
C72 H97 0.9800 . ?
C72 H98 0.9800 . ?
C72 H99 0.9800 . ?
C73 H100 0.9800 . ?
C73 H101 0.9800 . ?
C73 H102 0.9800 . ?
C74 O2 1.433(3) . ?
C74 H103 0.9800 . ?
C74 H104 0.9800 . ?
C74 H105 0.9800 . ?
C75 O3 1.424(3) . ?
C75 H106 0.9800 . ?
C75 H107 0.9800 . ?
C75 H108 0.9800 . ?
C76 C77 1.351(10) . ?
C76 C80 1.391(8) . ?
C76 H109 0.9500 . ?
C77 C78 1.248(14) . ?
C77 N4 1.902(12) . ?
C77 H110 0.9500 . ?
C78 N4 1.231(10) . ?
C78 H111 0.9500 . ?
N4 C79 1.200(9) . ?
N4 C80 1.940(11) . ?
C79 C80 1.167(11) . ?
C79 H112 0.9500 . ?
C80 H113 0.9500 . ?
C86 C85 1.240(7) . ?
C86 C81 1.286(8) . ?
C86 H114 0.9500 . ?
C81 N5 1.344(9) . ?
C81 H115 0.9500 . ?
N5 C82 1.441(11) . ?
C82 C84 1.278(8) . ?
C82 H119 0.9500 . ?
C84 C85 1.327(8) . ?
C84 H117 0.9500 . ?
C85 H118 0.9500 . ?

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
C14 C1 C2 114.82(17) . . ?
C14 C1 C38 112.77(16) . . ?
C2 C1 C38 101.73(16) . . ?
C14 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
C38 C1 H1 109.1 . . ?
O2 C2 O1 108.71(16) . . ?
O2 C2 C3 106.50(17) . . ?
O1 C2 C3 107.77(18) . . ?
O2 C2 C1 114.57(18) . . ?
O1 C2 C1 105.85(16) . . ?
C3 C2 C1 113.21(17) . . ?
C4 C3 C2 122.72(19) . . ?
C4 C3 H2 118.6 . . ?
C2 C3 H2 118.6 . . ?
C3 C4 C5 122.4(2) . . ?
C3 C4 H3 118.8 . . ?
C5 C4 H3 118.8 . . ?
C6 C5 C14 120.35(19) . . ?
C6 C5 C4 120.72(19) . . ?
C14 C5 C4 118.68(18) . . ?
C5 C6 C27 121.58(19) . . ?
C5 C6 C7 120.10(19) . . ?
C27 C6 C7 118.26(19) . . ?
C12 C7 C8 119.2(2) . . ?
C12 C7 C6 119.41(19) . . ?
C8 C7 C6 121.3(2) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H4 119.7 . . ?
C7 C8 H4 119.7 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H5 119.8 . . ?
C10 C9 H5 119.8 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H6 119.9 . . ?
C9 C10 H6 119.9 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H7 119.8 . . ?
C12 C11 H7 119.8 . . ?
C7 C12 C11 119.02(19) . . ?
C7 C12 C13 119.38(19) . . ?
C11 C12 C13 121.6(2) . . ?
C14 C13 C15 121.36(19) . . ?
C14 C13 C12 120.26(19) . . ?
C15 C13 C12 118.26(18) . . ?
C13 C14 C5 120.34(18) . . ?
C13 C14 C1 120.66(18) . . ?
C5 C14 C1 118.99(18) . . ?
C16 C15 C13 173.6(2) . . ?
C15 C16 Si1 173.0(2) . . ?
C18 C17 C19 110.4(2) . . ?
C18 C17 Si1 113.4(2) . . ?
C19 C17 Si1 111.09(18) . . ?
C18 C17 H8 107.2 . . ?
C19 C17 H8 107.2 . . ?
Si1 C17 H8 107.2 . . ?
C17 C18 H9 109.5 . . ?
C17 C18 H10 109.5 . . ?
H9 C18 H10 109.5 . . ?
C17 C18 H11 109.5 . . ?
H9 C18 H11 109.5 . . ?
H10 C18 H11 109.5 . . ?
C17 C19 H12 109.5 . . ?
C17 C19 H13 109.5 . . ?
H12 C19 H13 109.5 . . ?
C17 C19 H14 109.5 . . ?
H12 C19 H14 109.5 . . ?
H13 C19 H14 109.5 . . ?
C22 C20 C21 56.0(7) . . ?
C22 C20 C23 119.9(6) . . ?
C21 C20 C23 113.5(3) . . ?
C22 C20 Si1 124.5(6) . . ?
C21 C20 Si1 115.7(2) . . ?
C23 C20 Si1 112.99(19) . . ?
C22 C20 H15 48.3 . . ?
C21 C20 H15 104.3 . . ?
C23 C20 H15 104.3 . . ?
Si1 C20 H15 104.3 . . ?
C22 C20 H16 95.3 . . ?
C21 C20 H16 39.3 . . ?
C23 C20 H16 95.3 . . ?
Si1 C20 H16 95.3 . . ?
H15 C20 H16 143.6 . . ?
C20 C21 H17 109.5 . . ?
C20 C21 H18 109.5 . . ?
C20 C21 H19 109.5 . . ?
C20 C22 H20 109.5 . . ?
C20 C22 H21 109.5 . . ?
H20 C22 H21 109.5 . . ?
C20 C22 H22 109.5 . . ?
H20 C22 H22 109.5 . . ?
H21 C22 H22 109.5 . . ?
C20 C23 H23 109.5 . . ?
C20 C23 H24 109.5 . . ?
H23 C23 H24 109.5 . . ?
C20 C23 H25 109.5 . . ?
H23 C23 H25 109.5 . . ?
H24 C23 H25 109.5 . . ?
C26 C24 C25 110.5(3) . . ?
C26 C24 Si1 111.97(18) . . ?
C25 C24 Si1 111.71(19) . . ?
C26 C24 H26 107.5 . . ?
C25 C24 H26 107.5 . . ?
Si1 C24 H26 107.5 . . ?
C24 C25 H27 109.5 . . ?
C24 C25 H28 109.5 . . ?
H27 C25 H28 109.5 . . ?
C24 C25 H29 109.5 . . ?
H27 C25 H29 109.5 . . ?
H28 C25 H29 109.5 . . ?
C24 C26 H30 109.5 . . ?
C24 C26 H31 109.5 . . ?
H30 C26 H31 109.5 . . ?
C24 C26 H32 109.5 . . ?
H30 C26 H32 109.5 . . ?
H31 C26 H32 109.5 . . ?
C28 C27 C6 175.7(2) . . ?
C27 C28 Si2 175.9(2) . . ?
C31 C29 C30 110.6(3) . . ?
C31 C29 Si2 112.8(2) . . ?
C30 C29 Si2 111.41(18) . . ?
C31 C29 H33 107.3 . . ?
C30 C29 H33 107.3 . . ?
Si2 C29 H33 107.3 . . ?
C29 C30 H34 109.5 . . ?
C29 C30 H35 109.5 . . ?
H34 C30 H35 109.5 . . ?
C29 C30 H36 109.5 . . ?
H34 C30 H36 109.5 . . ?
H35 C30 H36 109.5 . . ?
C29 C31 H37 109.5 . . ?
C29 C31 H38 109.5 . . ?
H37 C31 H38 109.5 . . ?
C29 C31 H39 109.5 . . ?
H37 C31 H39 109.5 . . ?
H38 C31 H39 109.5 . . ?
C34 C32 C33 110.1(2) . . ?
C34 C32 Si2 113.19(17) . . ?
C33 C32 Si2 113.03(18) . . ?
C34 C32 H40 106.7 . . ?
C33 C32 H40 106.7 . . ?
Si2 C32 H40 106.7 . . ?
C32 C33 H41 109.5 . . ?
C32 C33 H42 109.5 . . ?
H41 C33 H42 109.5 . . ?
C32 C33 H43 109.5 . . ?
H41 C33 H43 109.5 . . ?
H42 C33 H43 109.5 . . ?
C32 C34 H44 109.5 . . ?
C32 C34 H45 109.5 . . ?
H44 C34 H45 109.5 . . ?
C32 C34 H46 109.5 . . ?
H44 C34 H46 109.5 . . ?
H45 C34 H46 109.5 . . ?
C36 C35 C37 109.8(2) . . ?
C36 C35 Si2 111.00(18) . . ?
C37 C35 Si2 113.52(18) . . ?
C36 C35 H47 107.4 . . ?
C37 C35 H47 107.4 . . ?
Si2 C35 H47 107.4 . . ?
C35 C36 H48 109.5 . . ?
C35 C36 H49 109.5 . . ?
H48 C36 H49 109.5 . . ?
C35 C36 H50 109.5 . . ?
H48 C36 H50 109.5 . . ?
H49 C36 H50 109.5 . . ?
C35 C37 H51 109.5 . . ?
C35 C37 H52 109.5 . . ?
H51 C37 H52 109.5 . . ?
C35 C37 H53 109.5 . . ?
H51 C37 H53 109.5 . . ?
H52 C37 H53 109.5 . . ?
C51 C38 C39 114.35(17) . . ?
C51 C38 C1 113.75(17) . . ?
C39 C38 C1 101.38(16) . . ?
C51 C38 H54 109.0 . . ?
C39 C38 H54 109.0 . . ?
C1 C38 H54 109.0 . . ?
O3 C39 O1 108.93(17) . . ?
O3 C39 C40 105.99(17) . . ?
O1 C39 C40 108.67(17) . . ?
O3 C39 C38 114.92(18) . . ?
O1 C39 C38 105.42(16) . . ?
C40 C39 C38 112.77(18) . . ?
C41 C40 C39 122.56(19) . . ?
C41 C40 H55 118.7 . . ?
C39 C40 H55 118.7 . . ?
C40 C41 C42 122.3(2) . . ?
C40 C41 H56 118.8 . . ?
C42 C41 H56 118.8 . . ?
C43 C42 C51 120.76(18) . . ?
C43 C42 C41 120.28(19) . . ?
C51 C42 C41 118.68(18) . . ?
C42 C43 C52 120.60(19) . . ?
C42 C43 C44 120.08(19) . . ?
C52 C43 C44 119.24(18) . . ?
C45 C44 C49 119.25(19) . . ?
C45 C44 C43 121.5(2) . . ?
C49 C44 C43 119.26(18) . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H57 119.9 . . ?
C44 C45 H57 119.9 . . ?
C45 C46 C47 120.6(2) . . ?
C45 C46 H58 119.7 . . ?
C47 C46 H58 119.7 . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H59 119.8 . . ?
C46 C47 H59 119.8 . . ?
C47 C48 C49 120.2(2) . . ?
C47 C48 H60 119.9 . . ?
C49 C48 H60 119.9 . . ?
C44 C49 C48 119.24(19) . . ?
C44 C49 C50 119.44(19) . . ?
C48 C49 C50 121.30(19) . . ?
C51 C50 C63 121.61(19) . . ?
C51 C50 C49 120.13(19) . . ?
C63 C50 C49 118.14(18) . . ?
C50 C51 C42 120.27(18) . . ?
C50 C51 C38 120.60(18) . . ?
C42 C51 C38 119.13(18) . . ?
C53 C52 C43 178.8(2) . . ?
C52 C53 Si3 177.4(2) . . ?
C56 C54 C55 110.2(2) . . ?
C56 C54 Si3 113.55(18) . . ?
C55 C54 Si3 112.24(17) . . ?
C56 C54 H61 106.8 . . ?
C55 C54 H61 106.8 . . ?
Si3 C54 H61 106.8 . . ?
C54 C55 H62 109.5 . . ?
C54 C55 H63 109.5 . . ?
H62 C55 H63 109.5 . . ?
C54 C55 H64 109.5 . . ?
H62 C55 H64 109.5 . . ?
H63 C55 H64 109.5 . . ?
C54 C56 H65 109.5 . . ?
C54 C56 H66 109.5 . . ?
H65 C56 H66 109.5 . . ?
C54 C56 H67 109.5 . . ?
H65 C56 H67 109.5 . . ?
H66 C56 H67 109.5 . . ?
C59 C57 C58 109.7(2) . . ?
C59 C57 Si3 112.49(19) . . ?
C58 C57 Si3 113.62(18) . . ?
C59 C57 H68 106.9 . . ?
C58 C57 H68 106.9 . . ?
Si3 C57 H68 106.9 . . ?
C57 C58 H69 109.5 . . ?
C57 C58 H70 109.5 . . ?
H69 C58 H70 109.5 . . ?
C57 C58 H71 109.5 . . ?
H69 C58 H71 109.5 . . ?
H70 C58 H71 109.5 . . ?
C57 C59 H72 109.5 . . ?
C57 C59 H73 109.5 . . ?
H72 C59 H73 109.5 . . ?
C57 C59 H74 109.5 . . ?
H72 C59 H74 109.5 . . ?
H73 C59 H74 109.5 . . ?
C61 C60 C62 109.8(2) . . ?
C61 C60 Si3 111.5(2) . . ?
C62 C60 Si3 112.27(19) . . ?
C61 C60 H75 107.7 . . ?
C62 C60 H75 107.7 . . ?
Si3 C60 H75 107.7 . . ?
C60 C61 H76 109.5 . . ?
C60 C61 H77 109.5 . . ?
H76 C61 H77 109.5 . . ?
C60 C61 H78 109.5 . . ?
H76 C61 H78 109.5 . . ?
H77 C61 H78 109.5 . . ?
C60 C62 H79 109.5 . . ?
C60 C62 H80 109.5 . . ?
H79 C62 H80 109.5 . . ?
C60 C62 H81 109.5 . . ?
H79 C62 H81 109.5 . . ?
H80 C62 H81 109.5 . . ?
C64 C63 C50 174.5(2) . . ?
C63 C64 Si4 176.6(2) . . ?
C67 C65 C66 110.2(2) . . ?
C67 C65 Si4 116.32(19) . . ?
C66 C65 Si4 110.99(18) . . ?
C67 C65 H82 106.2 . . ?
C66 C65 H82 106.2 . . ?
Si4 C65 H82 106.2 . . ?
C65 C66 H83 109.5 . . ?
C65 C66 H84 109.5 . . ?
H83 C66 H84 109.5 . . ?
C65 C66 H85 109.5 . . ?
H83 C66 H85 109.5 . . ?
H84 C66 H85 109.5 . . ?
C65 C67 H86 109.5 . . ?
C65 C67 H87 109.5 . . ?
H86 C67 H87 109.5 . . ?
C65 C67 H88 109.5 . . ?
H86 C67 H88 109.5 . . ?
H87 C67 H88 109.5 . . ?
C69 C68 C70 110.1(2) . . ?
C69 C68 Si4 113.84(18) . . ?
C70 C68 Si4 111.56(17) . . ?
C69 C68 H89 107.0 . . ?
C70 C68 H89 107.0 . . ?
Si4 C68 H89 107.0 . . ?
C68 C69 H90 109.5 . . ?
C68 C69 H91 109.5 . . ?
H90 C69 H91 109.5 . . ?
C68 C69 H92 109.5 . . ?
H90 C69 H92 109.5 . . ?
H91 C69 H92 109.5 . . ?
C68 C70 H93 109.5 . . ?
C68 C70 H94 109.5 . . ?
H93 C70 H94 109.5 . . ?
C68 C70 H95 109.5 . . ?
H93 C70 H95 109.5 . . ?
H94 C70 H95 109.5 . . ?
C73 C71 C72 109.5(2) . . ?
C73 C71 Si4 115.57(18) . . ?
C72 C71 Si4 113.48(17) . . ?
C73 C71 H96 105.8 . . ?
C72 C71 H96 105.8 . . ?
Si4 C71 H96 105.8 . . ?
C71 C72 H97 109.5 . . ?
C71 C72 H98 109.5 . . ?
H97 C72 H98 109.5 . . ?
C71 C72 H99 109.5 . . ?
H97 C72 H99 109.5 . . ?
H98 C72 H99 109.5 . . ?
C71 C73 H100 109.5 . . ?
C71 C73 H101 109.5 . . ?
H100 C73 H101 109.5 . . ?
C71 C73 H102 109.5 . . ?
H100 C73 H102 109.5 . . ?
H101 C73 H102 109.5 . . ?
O2 C74 H103 109.5 . . ?
O2 C74 H104 109.5 . . ?
H103 C74 H104 109.5 . . ?
O2 C74 H105 109.5 . . ?
H103 C74 H105 109.5 . . ?
H104 C74 H105 109.5 . . ?
O3 C75 H106 109.5 . . ?
O3 C75 H107 109.5 . . ?
H106 C75 H107 109.5 . . ?
O3 C75 H108 109.5 . . ?
H106 C75 H108 109.5 . . ?
H107 C75 H108 109.5 . . ?
C39 O1 C2 111.67(15) . . ?
C2 O2 C74 115.81(17) . . ?
C39 O3 C75 115.93(18) . . ?
C16 Si1 C24 107.98(11) . . ?
C16 Si1 C17 107.36(10) . . ?
C24 Si1 C17 110.31(11) . . ?
C16 Si1 C20 107.61(11) . . ?
C24 Si1 C20 111.65(13) . . ?
C17 Si1 C20 111.74(13) . . ?
C28 Si2 C35 106.24(10) . . ?
C28 Si2 C32 108.07(10) . . ?
C35 Si2 C32 113.87(11) . . ?
C28 Si2 C29 106.21(11) . . ?
C35 Si2 C29 111.57(12) . . ?
C32 Si2 C29 110.45(11) . . ?
C53 Si3 C60 107.35(11) . . ?
C53 Si3 C57 108.37(11) . . ?
C60 Si3 C57 112.06(11) . . ?
C53 Si3 C54 105.78(10) . . ?
C60 Si3 C54 111.04(12) . . ?
C57 Si3 C54 111.90(11) . . ?
C64 Si4 C68 106.84(11) . . ?
C64 Si4 C65 104.89(11) . . ?
C68 Si4 C65 112.45(12) . . ?
C64 Si4 C71 107.10(11) . . ?
C68 Si4 C71 110.30(11) . . ?
C65 Si4 C71 114.67(11) . . ?
C77 C76 C80 107.5(7) . . ?
C77 C76 H109 126.3 . . ?
C80 C76 H109 126.3 . . ?
C78 C77 C76 131.7(9) . . ?
C78 C77 N4 39.6(6) . . ?
C76 C77 N4 92.1(5) . . ?
C78 C77 H110 114.2 . . ?
C76 C77 H110 114.2 . . ?
N4 C77 H110 153.7 . . ?
N4 C78 C77 100.2(9) . . ?
N4 C78 H111 129.9 . . ?
C77 C78 H111 129.9 . . ?
C79 N4 C78 144.6(10) . . ?
C79 N4 C77 104.5(7) . . ?
C78 N4 C77 40.2(6) . . ?
C79 N4 C80 34.4(5) . . ?
C78 N4 C80 110.2(8) . . ?
C77 N4 C80 70.3(4) . . ?
C80 C79 N4 110.1(9) . . ?
C80 C79 H112 125.0 . . ?
N4 C79 H112 125.0 . . ?
C79 C80 C76 124.0(9) . . ?
C79 C80 N4 35.5(6) . . ?
C76 C80 N4 89.3(5) . . ?
C79 C80 H113 118.0 . . ?
C76 C80 H113 118.0 . . ?
N4 C80 H113 151.6 . . ?
C85 C86 C81 119.7(7) . . ?
C85 C86 H114 120.1 . . ?
C81 C86 H114 120.1 . . ?
C86 C81 N5 120.5(8) . . ?
C86 C81 H115 119.7 . . ?
N5 C81 H115 119.7 . . ?
C81 N5 C82 123.8(10) . . ?
C84 C82 N5 103.8(9) . . ?
C84 C82 H119 128.1 . . ?
N5 C82 H119 128.1 . . ?
C82 C84 C85 134.2(7) . . ?
C82 C84 H117 112.9 . . ?
C85 C84 H117 112.9 . . ?
C86 C85 C84 117.8(6) . . ?
C86 C85 H118 121.1 . . ?
C84 C85 H118 121.1 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_13107yk
_database_code_depnum_ccdc_archive 'CCDC 1041273'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H96 O Si4'
_chemical_formula_weight         1089.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   19.768(3)
_cell_length_b                   21.986(4)
_cell_length_c                   16.670(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.807(3)
_cell_angle_gamma                90.00
_cell_volume                     6726(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4756
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      22.62

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9504
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37608
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11830
_reflns_number_gt                6978
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1247P)²+13.8463P] where P=(Fo²+2Fc²)/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         11830
_refine_ls_number_parameters     717
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0886
_refine_ls_wR_factor_ref         0.2738
_refine_ls_wR_factor_gt          0.2284
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.007
_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
C1A C 0.1213(3) 0.5376(2) 0.0571(3) 0.0456(13) Uani 1 1 d . . .
H1A H 0.1216 0.5007 0.0274 0.055 Uiso 1 1 calc R . .
C2A C 0.0707(3) 0.5814(3) 0.0172(4) 0.0552(15) Uani 1 1 d . . .
H2A H 0.0360 0.5747 -0.0395 0.066 Uiso 1 1 calc R . .
C3A C 0.0699(3) 0.6367(3) 0.0606(4) 0.0551(16) Uani 1 1 d . . .
H3A H 0.0346 0.6669 0.0328 0.066 Uiso 1 1 calc R . .
C4A C 0.1188(3) 0.6468(2) 0.1406(4) 0.0456(13) Uani 1 1 d . . .
H4A H 0.1173 0.6842 0.1685 0.055 Uiso 1 1 calc R . .
C5A C 0.1728(3) 0.6031(2) 0.1844(3) 0.0378(12) Uani 1 1 d . . .
C6A C 0.2269(3) 0.6145(2) 0.2656(3) 0.0366(12) Uani 1 1 d . . .
C7A C 0.2802(3) 0.5703(2) 0.3077(3) 0.0318(11) Uani 1 1 d . . .
C8A C 0.3413(3) 0.5855(2) 0.3832(3) 0.0373(12) Uani 1 1 d . . .
H8A H 0.3424 0.6242 0.4090 0.045 Uiso 1 1 calc R . .
C9A C 0.3971(3) 0.5474(2) 0.4194(3) 0.0394(12) Uani 1 1 d . . .
H9A H 0.4402 0.5595 0.4656 0.047 Uiso 1 1 calc R . .
C10A C 0.3881(3) 0.4882(2) 0.3846(3) 0.0323(11) Uani 1 1 d . . .
C11A C 0.3270(2) 0.4662(2) 0.3210(3) 0.0285(10) Uani 1 1 d . . .
C12A C 0.2741(2) 0.5101(2) 0.2704(3) 0.0290(10) Uani 1 1 d . . .
C13A C 0.2251(2) 0.5009(2) 0.1851(3) 0.0297(10) Uani 1 1 d . . .
C14A C 0.1732(3) 0.5461(2) 0.1415(3) 0.0345(11) Uani 1 1 d . . .
C15A C 0.2330(3) 0.4495(2) 0.1360(3) 0.0320(11) Uani 1 1 d . . .
C16A C 0.2431(3) 0.4112(2) 0.0899(3) 0.0339(11) Uani 1 1 d . . .
C17A C 0.2616(3) 0.4069(3) -0.0785(3) 0.0508(15) Uani 1 1 d . . .
H17A H 0.2795 0.3810 -0.1158 0.061 Uiso 1 1 calc . . .
C18A C 0.1852(4) 0.4283(3) -0.1342(4) 0.0684(19) Uani 1 1 d . . .
H18A H 0.1657 0.4536 -0.0995 0.103 Uiso 1 1 calc R . .
H18B H 0.1536 0.3929 -0.1562 0.103 Uiso 1 1 calc R . .
H18C H 0.1873 0.4521 -0.1829 0.103 Uiso 1 1 calc R . .
C19A C 0.3134(4) 0.4610(3) -0.0488(4) 0.0644(18) Uani 1 1 d . . .
H19A H 0.3099 0.4860 -0.0990 0.097 Uiso 1 1 calc R . .
H19B H 0.3635 0.4463 -0.0207 0.097 Uiso 1 1 calc R . .
H19C H 0.3002 0.4856 -0.0078 0.097 Uiso 1 1 calc R . .
C20A C 0.1962(4) 0.2949(3) -0.0078(5) 0.0659(18) Uani 1 1 d . . .
H20A H 0.2093 0.2728 0.0484 0.079 Uiso 1 1 calc . . .
C21A C 0.2026(5) 0.2488(4) -0.0684(7) 0.110(3) Uani 1 1 d . . .
H21A H 0.1687 0.2153 -0.0724 0.165 Uiso 1 1 calc R . .
H21B H 0.2526 0.2331 -0.0476 0.165 Uiso 1 1 calc R . .
H21C H 0.1909 0.2672 -0.1255 0.165 Uiso 1 1 calc R . .
C22A C 0.1175(3) 0.3149(3) -0.0299(5) 0.072(2) Uani 1 1 d . . .
H22A H 0.0987 0.3328 -0.0879 0.108 Uiso 1 1 calc R . .
H22B H 0.1155 0.3452 0.0123 0.108 Uiso 1 1 calc R . .
H22C H 0.0878 0.2796 -0.0284 0.108 Uiso 1 1 calc R . .
C23A C 0.3576(3) 0.3255(2) 0.0720(3) 0.0423(13) Uani 1 1 d . . .
H23A H 0.3506 0.2885 0.1030 0.051 Uiso 1 1 calc . . .
C24A C 0.4116(3) 0.3654(3) 0.1400(3) 0.0452(13) Uani 1 1 d . . .
H24A H 0.4552 0.3416 0.1724 0.068 Uiso 1 1 calc R . .
H24B H 0.3893 0.3806 0.1797 0.068 Uiso 1 1 calc R . .
H24C H 0.4253 0.3999 0.1119 0.068 Uiso 1 1 calc R . .
C25A C 0.3918(3) 0.3033(3) 0.0079(4) 0.0561(15) Uani 1 1 d . . .
H25A H 0.4006 0.3382 -0.0235 0.084 Uiso 1 1 calc R . .
H25B H 0.3584 0.2748 -0.0332 0.084 Uiso 1 1 calc R . .
H25C H 0.4380 0.2827 0.0396 0.084 Uiso 1 1 calc R . .
C26A C 0.2315(3) 0.6722(2) 0.3084(4) 0.0460(13) Uani 1 1 d . . .
C27A C 0.2389(3) 0.7181(3) 0.3504(4) 0.0584(16) Uani 1 1 d . . .
C28A C 0.3482(5) 0.8147(4) 0.4351(8) 0.115(3) Uani 1 1 d U . .
H28A H 0.3536 0.8554 0.4635 0.138 Uiso 1 1 calc . . .
C29A C 0.3543(6) 0.8243(5) 0.3492(9) 0.158(5) Uani 1 1 d U . .
H29A H 0.3849 0.8599 0.3521 0.237 Uiso 1 1 calc R . .
H29B H 0.3057 0.8309 0.3051 0.237 Uiso 1 1 calc R . .
H29C H 0.3764 0.7883 0.3341 0.237 Uiso 1 1 calc R . .
C30A C 0.4081(5) 0.7752(5) 0.4929(8) 0.136(4) Uani 1 1 d U . .
H30A H 0.4102 0.7375 0.4625 0.204 Uiso 1 1 calc R . .
H30B H 0.3987 0.7655 0.5452 0.204 Uiso 1 1 calc R . .
H30C H 0.4547 0.7967 0.5089 0.204 Uiso 1 1 calc R . .
C31A C 0.1821(5) 0.8384(4) 0.3747(8) 0.126(4) Uani 1 1 d U . .
H31A H 0.1865 0.8563 0.4315 0.152 Uiso 1 1 calc . . .
C32A C 0.1883(7) 0.8896(7) 0.3439(15) 0.259(8) Uani 1 1 d U . .
H32A H 0.1874 0.8844 0.2851 0.389 Uiso 1 1 calc . . .
H32B H 0.2345 0.9083 0.3802 0.389 Uiso 1 1 calc . . .
H32C H 0.1478 0.9159 0.3424 0.389 Uiso 1 1 calc . . .
C33A C 0.1100(4) 0.8119(3) 0.3605(5) 0.086(2) Uani 1 1 d U . .
H33A H 0.0722 0.8426 0.3348 0.128 Uiso 1 1 calc R . .
H33B H 0.1085 0.7985 0.4159 0.128 Uiso 1 1 calc R . .
H33C H 0.1015 0.7770 0.3213 0.128 Uiso 1 1 calc R . .
C34A C 0.2607(7) 0.7557(6) 0.5329(6) 0.152(5) Uani 1 1 d U . .
H34A H 0.2077 0.7527 0.5228 0.182 Uiso 1 1 calc . . .
C35A C 0.2875(6) 0.8044(5) 0.6061(6) 0.142(4) Uani 1 1 d U . .
H35A H 0.2927 0.7857 0.6614 0.213 Uiso 1 1 calc R . .
H35B H 0.2519 0.8376 0.5934 0.213 Uiso 1 1 calc R . .
H35C H 0.3347 0.8206 0.6096 0.213 Uiso 1 1 calc R . .
C36A C 0.2858(11) 0.6983(7) 0.5646(11) 0.252(8) Uani 1 1 d U . .
H36A H 0.3386 0.6998 0.5960 0.378 Uiso 1 1 calc R . .
H36B H 0.2744 0.6696 0.5165 0.378 Uiso 1 1 calc R . .
H36C H 0.2620 0.6851 0.6038 0.378 Uiso 1 1 calc R . .
C1B C 0.1049(3) 0.2870(2) 0.1885(3) 0.0412(12) Uani 1 1 d . . .
H1B H 0.0777 0.3215 0.1932 0.049 Uiso 1 1 calc R . .
C2B C 0.0692(3) 0.2353(2) 0.1509(4) 0.0505(14) Uani 1 1 d . . .
H2B H 0.0174 0.2344 0.1291 0.061 Uiso 1 1 calc R . .
C3B C 0.1078(3) 0.1832(2) 0.1441(4) 0.0507(15) Uani 1 1 d . . .
H3B H 0.0821 0.1475 0.1176 0.061 Uiso 1 1 calc R . .
C4B C 0.1817(3) 0.1835(2) 0.1751(4) 0.0461(14) Uani 1 1 d . . .
H4B H 0.2073 0.1479 0.1704 0.055 Uiso 1 1 calc R . .
C5B C 0.2217(3) 0.2372(2) 0.2150(3) 0.0343(11) Uani 1 1 d . . .
C6B C 0.2989(3) 0.2377(2) 0.2525(3) 0.0342(11) Uani 1 1 d . . .
C7B C 0.3369(3) 0.2913(2) 0.2892(3) 0.0309(11) Uani 1 1 d . . .
C8B C 0.4135(3) 0.2896(2) 0.3359(3) 0.0380(12) Uani 1 1 d . . .
H8B H 0.4393 0.2533 0.3355 0.046 Uiso 1 1 calc R . .
C9B C 0.4509(3) 0.3384(2) 0.3811(3) 0.0395(12) Uani 1 1 d . . .
H9B H 0.5010 0.3361 0.4168 0.047 Uiso 1 1 calc R . .
C10B C 0.4110(3) 0.3924(2) 0.3718(3) 0.0331(11) Uani 1 1 d . . .
C11B C 0.3391(2) 0.4007(2) 0.3185(3) 0.0289(10) Uani 1 1 d . . .
C12B C 0.2969(2) 0.34678(19) 0.2854(3) 0.0274(10) Uani 1 1 d . . .
C13B C 0.2207(3) 0.34390(19) 0.2592(3) 0.0287(10) Uani 1 1 d . . .
C14B C 0.1818(3) 0.2902(2) 0.2205(3) 0.0315(11) Uani 1 1 d . . .
C15B C 0.3387(3) 0.1829(2) 0.2530(3) 0.0430(13) Uani 1 1 d . . .
C16B C 0.3743(3) 0.1390(2) 0.2513(4) 0.0479(14) Uani 1 1 d . . .
C17B C 0.4522(4) 0.1141(3) 0.1360(4) 0.0669(19) Uani 1 1 d . . .
H17B H 0.4800 0.0829 0.1171 0.080 Uiso 1 1 calc . . .
C18B C 0.3818(4) 0.1281(4) 0.0580(5) 0.088(2) Uani 1 1 d . . .
H18D H 0.3523 0.1574 0.0752 0.133 Uiso 1 1 calc R . .
H18E H 0.3540 0.0905 0.0381 0.133 Uiso 1 1 calc R . .
H18F H 0.3944 0.1454 0.0111 0.133 Uiso 1 1 calc R . .
C19B C 0.4982(4) 0.1702(3) 0.1602(5) 0.078(2) Uani 1 1 d . . .
H19D H 0.5100 0.1837 0.1110 0.117 Uiso 1 1 calc R . .
H19E H 0.5433 0.1613 0.2093 0.117 Uiso 1 1 calc R . .
H19F H 0.4713 0.2024 0.1763 0.117 Uiso 1 1 calc R . .
C20B C 0.3762(5) 0.0103(3) 0.1891(6) 0.096(3) Uani 1 1 d . . .
H20B H 0.3427 0.0217 0.1295 0.115 Uiso 1 1 calc . . .
C21B C 0.4208(5) -0.0427(3) 0.1739(6) 0.092(3) Uani 1 1 d . . .
H21D H 0.4582 -0.0551 0.2291 0.138 Uiso 1 1 calc R . .
H21E H 0.4443 -0.0297 0.1343 0.138 Uiso 1 1 calc R . .
H21F H 0.3884 -0.0772 0.1487 0.138 Uiso 1 1 calc R . .
C22B C 0.3270(4) -0.0086(3) 0.2310(5) 0.081(2) Uani 1 1 d . . .
H22D H 0.2959 -0.0417 0.1979 0.121 Uiso 1 1 calc R . .
H22E H 0.2965 0.0259 0.2338 0.121 Uiso 1 1 calc R . .
H22F H 0.3554 -0.0227 0.2897 0.121 Uiso 1 1 calc R . .
C23B C 0.5181(4) 0.0774(3) 0.3273(5) 0.073(2) Uani 1 1 d . . .
H23B H 0.5335 0.1204 0.3434 0.087 Uiso 1 1 calc . . .
C24B C 0.5827(4) 0.0459(3) 0.3139(5) 0.078(2) Uani 1 1 d . . .
H24D H 0.6254 0.0471 0.3680 0.118 Uiso 1 1 calc R . .
H24E H 0.5938 0.0671 0.2686 0.118 Uiso 1 1 calc R . .
H24F H 0.5700 0.0035 0.2968 0.118 Uiso 1 1 calc R . .
C25B C 0.5060(6) 0.0492(5) 0.4064(6) 0.140(5) Uani 1 1 d . . .
H25D H 0.4927 0.0062 0.3949 0.211 Uiso 1 1 calc R . .
H25E H 0.4667 0.0710 0.4166 0.211 Uiso 1 1 calc R . .
H25F H 0.5510 0.0525 0.4576 0.211 Uiso 1 1 calc R . .
C26B C 0.1800(2) 0.39055(19) 0.2817(3) 0.0283(10) Uani 1 1 d . . .
C27B C 0.1433(2) 0.4227(2) 0.3075(3) 0.0300(10) Uani 1 1 d . . .
C28B C 0.0057(3) 0.4194(2) 0.3438(4) 0.0463(13) Uani 1 1 d . . .
H28B H -0.0284 0.4197 0.2820 0.056 Uiso 1 1 calc . . .
C29B C -0.0369(4) 0.4461(3) 0.3967(6) 0.090(3) Uani 1 1 d . . .
H29D H -0.0814 0.4223 0.3858 0.136 Uiso 1 1 calc R . .
H29E H -0.0498 0.4884 0.3796 0.136 Uiso 1 1 calc R . .
H29F H -0.0065 0.4444 0.4584 0.136 Uiso 1 1 calc R . .
C30B C 0.0231(3) 0.3525(3) 0.3688(4) 0.0581(16) Uani 1 1 d . . .
H30D H 0.0544 0.3497 0.4300 0.087 Uiso 1 1 calc R . .
H30E H 0.0484 0.3348 0.3337 0.087 Uiso 1 1 calc R . .
H30F H -0.0223 0.3302 0.3585 0.087 Uiso 1 1 calc R . .
C31B C 0.0557(3) 0.5364(2) 0.2775(3) 0.0439(13) Uani 1 1 d . . .
H31B H 0.1011 0.5547 0.2747 0.053 Uiso 1 1 calc . . .
C32B C 0.0184(4) 0.5872(3) 0.3088(5) 0.076(2) Uani 1 1 d . . .
H32D H 0.0091 0.6220 0.2694 0.114 Uiso 1 1 calc R . .
H32E H 0.0501 0.6000 0.3670 0.114 Uiso 1 1 calc R . .
H32F H -0.0279 0.5722 0.3101 0.114 Uiso 1 1 calc R . .
C33B C 0.0090(3) 0.5184(3) 0.1849(4) 0.0595(16) Uani 1 1 d . . .
H33D H -0.0372 0.5011 0.1835 0.089 Uiso 1 1 calc R . .
H33E H 0.0350 0.4881 0.1641 0.089 Uiso 1 1 calc R . .
H33F H -0.0010 0.5545 0.1478 0.089 Uiso 1 1 calc R . .
C34B C 0.1423(3) 0.4931(2) 0.4633(3) 0.0432(13) Uani 1 1 d . . .
H34B H 0.1105 0.5192 0.4838 0.052 Uiso 1 1 calc . . .
C35B C 0.2074(3) 0.5324(3) 0.4655(3) 0.0500(14) Uani 1 1 d . . .
H35D H 0.2329 0.5479 0.5242 0.075 Uiso 1 1 calc R . .
H35E H 0.1899 0.5667 0.4255 0.075 Uiso 1 1 calc R . .
H35F H 0.2410 0.5077 0.4483 0.075 Uiso 1 1 calc R . .
C36B C 0.1692(4) 0.4407(3) 0.5271(4) 0.071(2) Uani 1 1 d . . .
H36D H 0.1990 0.4131 0.5077 0.106 Uiso 1 1 calc R . .
H36E H 0.1273 0.4184 0.5304 0.106 Uiso 1 1 calc R . .
H36F H 0.1985 0.4567 0.5844 0.106 Uiso 1 1 calc R . .
O1 O 0.44190(17) 0.44480(15) 0.4151(2) 0.0381(8) Uani 1 1 d . . .
Si1A Si 0.26421(8) 0.35912(6) 0.01563(9) 0.0377(4) Uani 1 1 d . . .
Si2A Si 0.25818(12) 0.78387(9) 0.42594(16) 0.0810(7) Uani 1 1 d . . .
Si1B Si 0.43295(10) 0.08127(7) 0.22936(13) 0.0587(5) Uani 1 1 d . . .
Si2B Si 0.08604(7) 0.46852(6) 0.35032(9) 0.0336(3) Uani 1 1 d . . .


_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
C1A C2A 1.370(7) . ?
C1A C14A 1.413(7) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.419(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.343(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.420(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.402(7) . ?
C5A C14A 1.444(7) . ?
C6A C7A 1.414(7) . ?
C6A C26A 1.441(7) . ?
C7A C8A 1.424(7) . ?
C7A C12A 1.447(6) . ?
C8A C9A 1.338(7) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.408(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.365(6) . ?
C10A O1 1.378(6) . ?
C11A C12A 1.442(6) . ?
C11A C11B 1.464(6) . ?
C12A C13A 1.407(6) . ?
C13A C14A 1.419(6) . ?
C13A C15A 1.437(6) . ?
C15A C16A 1.207(6) . ?
C16A Si1A 1.844(5) . ?
C17A C18A 1.523(8) . ?
C17A C19A 1.528(9) . ?
C17A Si1A 1.872(6) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.469(9) . ?
C20A C22A 1.524(9) . ?
C20A Si1A 1.888(6) . ?
C20A H20A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.516(7) . ?
C23A C25A 1.541(7) . ?
C23A Si1A 1.883(5) . ?
C23A H23A 1.0000 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C27A 1.206(7) . ?
C27A Si2A 1.861(6) . ?
C28A C29A 1.496(16) . ?
C28A C30A 1.496(13) . ?
C28A Si2A 1.857(10) . ?
C28A H28A 1.0000 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A C32A 1.261(16) . ?
C31A C33A 1.474(12) . ?
C31A Si2A 1.865(9) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9801 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9799 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A C36A 1.386(16) . ?
C34A C35A 1.562(12) . ?
C34A Si2A 1.870(12) . ?
C34A H34A 1.0000 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C1B C2B 1.362(7) . ?
C1B C14B 1.413(7) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.405(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.356(8) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.440(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.418(7) . ?
C5B C14B 1.429(6) . ?
C6B C7B 1.409(7) . ?
C6B C15B 1.437(7) . ?
C7B C8B 1.422(7) . ?
C7B C12B 1.442(6) . ?
C8B C9B 1.361(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.400(7) . ?
C9B H9B 0.9500 . ?
C10B O1 1.377(6) . ?
C10B C11B 1.380(6) . ?
C11B C12B 1.436(6) . ?
C12B C13B 1.404(6) . ?
C13B C14B 1.426(6) . ?
C13B C26B 1.437(6) . ?
C15B C16B 1.202(7) . ?
C16B Si1B 1.844(5) . ?
C17B C19B 1.497(10) . ?
C17B C18B 1.542(10) . ?
C17B Si1B 1.879(7) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C22B 1.454(10) . ?
C20B C21B 1.540(9) . ?
C20B Si1B 1.892(8) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.539(8) . ?
C23B C25B 1.554(10) . ?
C23B Si1B 1.862(8) . ?
C23B H23B 1.0000 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B C27B 1.201(6) . ?
C27B Si2B 1.845(5) . ?
C28B C30B 1.532(8) . ?
C28B C29B 1.543(8) . ?
C28B Si2B 1.891(5) . ?
C28B H28B 1.0000 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B C33B 1.527(8) . ?
C31B C32B 1.535(7) . ?
C31B Si2B 1.875(6) . ?
C31B H31B 1.0000 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B C36B 1.525(8) . ?
C34B C35B 1.539(7) . ?
C34B Si2B 1.876(5) . ?
C34B H34B 1.0000 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 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
C2A C1A C14A 121.3(5) . . ?
C2A C1A H1A 119.4 . . ?
C14A C1A H1A 119.4 . . ?
C1A C2A C3A 120.0(5) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.5(5) . . ?
C4A C3A H3A 119.7 . . ?
C2A C3A H3A 119.7 . . ?
C3A C4A C5A 121.7(5) . . ?
C3A C4A H4A 119.2 . . ?
C5A C4A H4A 119.2 . . ?
C6A C5A C4A 122.3(5) . . ?
C6A C5A C14A 119.4(4) . . ?
C4A C5A C14A 118.3(5) . . ?
C5A C6A C7A 121.1(4) . . ?
C5A C6A C26A 121.4(5) . . ?
C7A C6A C26A 117.5(5) . . ?
C6A C7A C8A 120.5(4) . . ?
C6A C7A C12A 119.3(4) . . ?
C8A C7A C12A 120.2(4) . . ?
C9A C8A C7A 122.5(5) . . ?
C9A C8A H8A 118.7 . . ?
C7A C8A H8A 118.7 . . ?
C8A C9A C10A 115.9(5) . . ?
C8A C9A H9A 122.1 . . ?
C10A C9A H9A 122.1 . . ?
C11A C10A O1 112.3(4) . . ?
C11A C10A C9A 125.9(4) . . ?
O1 C10A C9A 121.7(4) . . ?
C10A C11A C12A 117.2(4) . . ?
C10A C11A C11B 105.3(4) . . ?
C12A C11A C11B 137.1(4) . . ?
C13A C12A C11A 124.9(4) . . ?
C13A C12A C7A 118.8(4) . . ?
C11A C12A C7A 115.7(4) . . ?
C12A C13A C14A 120.8(4) . . ?
C12A C13A C15A 120.6(4) . . ?
C14A C13A C15A 118.0(4) . . ?
C1A C14A C13A 122.4(4) . . ?
C1A C14A C5A 118.2(4) . . ?
C13A C14A C5A 119.4(4) . . ?
C16A C15A C13A 172.2(5) . . ?
C15A C16A Si1A 173.6(4) . . ?
C18A C17A C19A 110.5(5) . . ?
C18A C17A Si1A 113.4(4) . . ?
C19A C17A Si1A 111.1(4) . . ?
C18A C17A H17A 107.2 . . ?
C19A C17A H17A 107.2 . . ?
Si1A C17A H17A 107.2 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21A C20A C22A 112.0(6) . . ?
C21A C20A Si1A 114.9(5) . . ?
C22A C20A Si1A 114.7(4) . . ?
C21A C20A H20A 104.6 . . ?
C22A C20A H20A 104.6 . . ?
Si1A C20A H20A 104.6 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C24A C23A C25A 109.5(5) . . ?
C24A C23A Si1A 115.7(4) . . ?
C25A C23A Si1A 112.3(4) . . ?
C24A C23A H23A 106.3 . . ?
C25A C23A H23A 106.2 . . ?
Si1A C23A H23A 106.2 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C27A C26A C6A 174.6(6) . . ?
C26A C27A Si2A 173.2(6) . . ?
C29A C28A C30A 111.9(10) . . ?
C29A C28A Si2A 112.9(7) . . ?
C30A C28A Si2A 110.2(8) . . ?
C29A C28A H28A 107.2 . . ?
C30A C28A H28A 107.2 . . ?
Si2A C28A H28A 107.2 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C28A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C32A C31A C33A 121.5(10) . . ?
C32A C31A Si2A 125.2(10) . . ?
C33A C31A Si2A 112.7(6) . . ?
C32A C31A H31A 92.7 . . ?
C33A C31A H31A 92.7 . . ?
Si2A C31A H31A 92.7 . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31A C33A H33A 109.5 . . ?
C31A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C36A C34A C35A 110.9(10) . . ?
C36A C34A Si2A 123.0(10) . . ?
C35A C34A Si2A 113.5(9) . . ?
C36A C34A H34A 101.9 . . ?
C35A C34A H34A 101.9 . . ?
Si2A C34A H34A 101.9 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34A C36A H36A 109.5 . . ?
C34A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C34A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C2B C1B C14B 121.1(5) . . ?
C2B C1B H1B 119.4 . . ?
C14B C1B H1B 119.4 . . ?
C1B C2B C3B 120.8(5) . . ?
C1B C2B H2B 119.6 . . ?
C3B C2B H2B 119.6 . . ?
C4B C3B C2B 120.4(5) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B H3B 119.8 . . ?
C3B C4B C5B 120.6(5) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C6B C5B C14B 119.7(4) . . ?
C6B C5B C4B 121.8(4) . . ?
C14B C5B C4B 118.5(5) . . ?
C7B C6B C5B 120.7(4) . . ?
C7B C6B C15B 119.8(5) . . ?
C5B C6B C15B 119.5(4) . . ?
C6B C7B C8B 120.2(4) . . ?
C6B C7B C12B 119.5(4) . . ?
C8B C7B C12B 120.1(4) . . ?
C9B C8B C7B 122.1(4) . . ?
C9B C8B H8B 119.0 . . ?
C7B C8B H8B 119.0 . . ?
C8B C9B C10B 116.1(5) . . ?
C8B C9B H9B 122.0 . . ?
C10B C9B H9B 122.0 . . ?
O1 C10B C11B 112.1(4) . . ?
O1 C10B C9B 122.0(4) . . ?
C11B C10B C9B 125.9(5) . . ?
C10B C11B C12B 116.8(4) . . ?
C10B C11B C11A 104.6(4) . . ?
C12B C11B C11A 138.2(4) . . ?
C13B C12B C11B 124.0(4) . . ?
C13B C12B C7B 118.9(4) . . ?
C11B C12B C7B 116.7(4) . . ?
C12B C13B C14B 120.9(4) . . ?
C12B C13B C26B 121.7(4) . . ?
C14B C13B C26B 116.7(4) . . ?
C1B C14B C13B 122.4(4) . . ?
C1B C14B C5B 118.5(4) . . ?
C13B C14B C5B 119.1(4) . . ?
C16B C15B C6B 176.3(5) . . ?
C15B C16B Si1B 167.0(5) . . ?
C19B C17B C18B 109.3(6) . . ?
C19B C17B Si1B 112.5(5) . . ?
C18B C17B Si1B 112.2(5) . . ?
C19B C17B H17B 107.5 . . ?
C18B C17B H17B 107.5 . . ?
Si1B C17B H17B 107.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C22B C20B C21B 112.9(6) . . ?
C22B C20B Si1B 118.7(5) . . ?
C21B C20B Si1B 112.5(6) . . ?
C22B C20B H20B 103.5 . . ?
C21B C20B H20B 103.5 . . ?
Si1B C20B H20B 103.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20B C22B H22D 109.5 . . ?
C20B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C20B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B C25B 109.9(5) . . ?
C24B C23B Si1B 115.0(5) . . ?
C25B C23B Si1B 112.8(6) . . ?
C24B C23B H23B 106.1 . . ?
C25B C23B H23B 106.1 . . ?
Si1B C23B H23B 106.1 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C27B C26B C13B 170.1(5) . . ?
C26B C27B Si2B 176.8(4) . . ?
C30B C28B C29B 109.0(5) . . ?
C30B C28B Si2B 115.7(4) . . ?
C29B C28B Si2B 112.0(4) . . ?
C30B C28B H28B 106.5 . . ?
C29B C28B H28B 106.5 . . ?
Si2B C28B H28B 106.5 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C28B C30B H30D 109.5 . . ?
C28B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C33B C31B C32B 110.2(5) . . ?
C33B C31B Si2B 112.1(4) . . ?
C32B C31B Si2B 115.9(4) . . ?
C33B C31B H31B 105.9 . . ?
C32B C31B H31B 105.9 . . ?
Si2B C31B H31B 105.9 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C36B C34B C35B 109.6(5) . . ?
C36B C34B Si2B 113.9(4) . . ?
C35B C34B Si2B 111.4(3) . . ?
C36B C34B H34B 107.2 . . ?
C35B C34B H34B 107.2 . . ?
Si2B C34B H34B 107.2 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34B C36B H36D 109.5 . . ?
C34B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C10B O1 C10A 104.8(3) . . ?
C16A Si1A C17A 105.7(2) . . ?
C16A Si1A C23A 109.4(2) . . ?
C17A Si1A C23A 110.8(2) . . ?
C16A Si1A C20A 106.4(3) . . ?
C17A Si1A C20A 116.8(3) . . ?
C23A Si1A C20A 107.5(3) . . ?
C28A Si2A C27A 106.7(4) . . ?
C28A Si2A C31A 112.8(5) . . ?
C27A Si2A C31A 105.2(4) . . ?
C28A Si2A C34A 110.9(6) . . ?
C27A Si2A C34A 108.3(4) . . ?
C31A Si2A C34A 112.4(5) . . ?
C16B Si1B C23B 106.7(3) . . ?
C16B Si1B C17B 103.6(3) . . ?
C23B Si1B C17B 110.4(3) . . ?
C16B Si1B C20B 107.7(3) . . ?
C23B Si1B C20B 119.8(4) . . ?
C17B Si1B C20B 107.4(4) . . ?
C27B Si2B C31B 106.1(2) . . ?
C27B Si2B C34B 109.0(2) . . ?
C31B Si2B C34B 110.4(2) . . ?
C27B Si2B C28B 106.8(2) . . ?
C31B Si2B C28B 111.0(3) . . ?
C34B Si2B C28B 113.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1041274'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H98 O2 Si4'
_chemical_formula_sum            'C72 H98 O2 Si4'
_chemical_formula_weight         1107.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   13.171(3)
_cell_length_b                   14.918(3)
_cell_length_c                   17.544(3)
_cell_angle_alpha                85.743(6)
_cell_angle_beta                 79.779(7)
_cell_angle_gamma                84.496(7)
_cell_volume                     3371.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    8512
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9795
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27567
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.53
_reflns_number_total             14803
_reflns_number_gt                9981
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0829P)²+13.4663P] where P=(Fo²+2Fc²)/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         14803
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2661
_refine_ls_wR_factor_gt          0.2493
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.18869(9) 0.77836(8) 0.92639(7) 0.0252(3) Uani 1 1 d . . .
Si2 Si 0.06126(9) 0.18753(8) 0.57108(7) 0.0216(3) Uani 1 1 d . . .
Si4 Si 0.44258(9) 0.36774(8) 0.76249(6) 0.0200(2) Uani 1 1 d . . .
Si5 Si 0.31469(10) 0.12662(8) 0.17905(7) 0.0235(3) Uani 1 1 d . . .
O1 O 0.0923(2) 0.5594(2) 0.48978(18) 0.0271(7) Uani 1 1 d . . .
H1 H 0.0510 0.5736 0.4586 0.033 Uiso 1 1 calc R . .
O2 O 0.3868(2) 0.5714(2) 0.49228(18) 0.0296(7) Uani 1 1 d . . .
H2 H 0.4270 0.6115 0.4932 0.035 Uiso 1 1 calc R . .
C1 C 0.2318(3) 0.4549(3) 0.5078(2) 0.0175(8) Uani 1 1 d . . .
C2 C 0.1578(3) 0.4879(3) 0.4641(2) 0.0200(8) Uani 1 1 d . . .
C3 C 0.1494(3) 0.4488(3) 0.3946(2) 0.0225(9) Uani 1 1 d . . .
H3 H 0.0964 0.4715 0.3663 0.027 Uiso 1 1 calc R . .
C4 C 0.2167(3) 0.3792(3) 0.3685(2) 0.0212(8) Uani 1 1 d . . .
H4 H 0.2115 0.3546 0.3211 0.025 Uiso 1 1 calc R . .
C5 C 0.2955(3) 0.3416(3) 0.4108(2) 0.0178(8) Uani 1 1 d . . .
C6 C 0.3639(3) 0.2680(3) 0.3831(2) 0.0193(8) Uani 1 1 d . . .
C7 C 0.4407(3) 0.2295(3) 0.4249(2) 0.0204(8) Uani 1 1 d . . .
C8 C 0.5106(3) 0.1552(3) 0.3978(3) 0.0259(9) Uani 1 1 d . . .
H8 H 0.5066 0.1318 0.3497 0.031 Uiso 1 1 calc R . .
C9 C 0.5829(4) 0.1171(3) 0.4396(3) 0.0317(10) Uani 1 1 d . . .
H9 H 0.6298 0.0684 0.4200 0.038 Uiso 1 1 calc R . .
C10 C 0.5882(3) 0.1503(3) 0.5126(3) 0.0289(10) Uani 1 1 d . . .
H10 H 0.6372 0.1223 0.5425 0.035 Uiso 1 1 calc R . .
C11 C 0.5232(3) 0.2223(3) 0.5400(3) 0.0232(9) Uani 1 1 d . . .
H11 H 0.5292 0.2447 0.5882 0.028 Uiso 1 1 calc R . .
C12 C 0.4469(3) 0.2643(3) 0.4977(2) 0.0189(8) Uani 1 1 d . . .
C13 C 0.3773(3) 0.3379(3) 0.5267(2) 0.0174(8) Uani 1 1 d . . .
C14 C 0.3026(3) 0.3789(3) 0.4827(2) 0.0173(8) Uani 1 1 d . . .
C15 C 0.3530(3) 0.2294(3) 0.3130(2) 0.0206(8) Uani 1 1 d . . .
C16 C 0.3427(3) 0.1930(3) 0.2558(2) 0.0231(9) Uani 1 1 d . . .
C17 C 0.3693(4) 0.0077(3) 0.1987(3) 0.0353(11) Uani 1 1 d . . .
H17 H 0.3515 -0.0301 0.1590 0.042 Uiso 1 1 calc R . .
C18 C 0.3211(6) -0.0312(4) 0.2784(3) 0.0527(16) Uani 1 1 d . . .
H18A H 0.3391 0.0033 0.3188 0.063 Uiso 1 1 calc R . .
H18B H 0.3476 -0.0944 0.2851 0.063 Uiso 1 1 calc R . .
H18C H 0.2456 -0.0275 0.2824 0.063 Uiso 1 1 calc R . .
C19 C 0.4864(5) 0.0008(4) 0.1905(5) 0.0593(18) Uani 1 1 d . . .
H19A H 0.5123 -0.0625 0.1972 0.071 Uiso 1 1 calc R . .
H19B H 0.5062 0.0354 0.2300 0.071 Uiso 1 1 calc R . .
H19C H 0.5162 0.0252 0.1388 0.071 Uiso 1 1 calc R . .
C20 C 0.3806(5) 0.1741(4) 0.0826(3) 0.0434(14) Uani 1 1 d . . .
H20 H 0.4562 0.1688 0.0853 0.052 Uiso 1 1 calc R . .
C21 C 0.3696(7) 0.1181(6) 0.0150(3) 0.085(3) Uani 1 1 d . . .
H21A H 0.4142 0.1396 -0.0323 0.102 Uiso 1 1 calc R . .
H21B H 0.2974 0.1245 0.0071 0.102 Uiso 1 1 calc R . .
H21C H 0.3902 0.0545 0.0271 0.102 Uiso 1 1 calc R . .
C22 C 0.3518(6) 0.2738(5) 0.0654(4) 0.064(2) Uani 1 1 d . . .
H22A H 0.2794 0.2825 0.0580 0.077 Uiso 1 1 calc R . .
H22B H 0.3966 0.2951 0.0181 0.077 Uiso 1 1 calc R . .
H22C H 0.3607 0.3081 0.1089 0.077 Uiso 1 1 calc R . .
C23 C 0.1705(4) 0.1301(3) 0.1940(3) 0.0334(11) Uani 1 1 d . . .
H23 H 0.1488 0.1083 0.2493 0.040 Uiso 1 1 calc R . .
C24 C 0.1148(5) 0.2238(4) 0.1866(4) 0.0548(16) Uani 1 1 d . . .
H24A H 0.1338 0.2622 0.2239 0.066 Uiso 1 1 calc R . .
H24B H 0.0398 0.2193 0.1973 0.066 Uiso 1 1 calc R . .
H24C H 0.1350 0.2501 0.1338 0.066 Uiso 1 1 calc R . .
C25 C 0.1316(5) 0.0628(4) 0.1454(4) 0.0501(15) Uani 1 1 d . . .
H25A H 0.1445 0.0836 0.0905 0.060 Uiso 1 1 calc R . .
H25B H 0.0572 0.0587 0.1627 0.060 Uiso 1 1 calc R . .
H25C H 0.1684 0.0032 0.1521 0.060 Uiso 1 1 calc R . .
C26 C 0.3846(3) 0.3623(3) 0.6029(2) 0.0203(8) Uani 1 1 d . . .
C27 C 0.4015(3) 0.3711(3) 0.6671(2) 0.0226(9) Uani 1 1 d . . .
C28 C 0.5589(3) 0.2814(3) 0.7555(3) 0.0255(9) Uani 1 1 d . . .
H28 H 0.5386 0.2283 0.7317 0.031 Uiso 1 1 calc R . .
C29 C 0.5866(4) 0.2453(3) 0.8342(3) 0.0340(11) Uani 1 1 d . . .
H29A H 0.5274 0.2172 0.8654 0.041 Uiso 1 1 calc R . .
H29B H 0.6038 0.2953 0.8615 0.041 Uiso 1 1 calc R . .
H29C H 0.6463 0.2005 0.8259 0.041 Uiso 1 1 calc R . .
C30 C 0.6553(4) 0.3120(4) 0.7012(3) 0.0350(11) Uani 1 1 d . . .
H30A H 0.7082 0.2611 0.6937 0.042 Uiso 1 1 calc R . .
H30B H 0.6826 0.3607 0.7240 0.042 Uiso 1 1 calc R . .
H30C H 0.6369 0.3340 0.6509 0.042 Uiso 1 1 calc R . .
C31 C 0.4693(3) 0.4846(3) 0.7831(3) 0.0251(9) Uani 1 1 d . . .
H31 H 0.4006 0.5200 0.7950 0.030 Uiso 1 1 calc R . .
C32 C 0.5207(4) 0.4840(3) 0.8561(3) 0.0375(12) Uani 1 1 d . . .
H32A H 0.5247 0.5462 0.8691 0.045 Uiso 1 1 calc R . .
H32B H 0.5907 0.4536 0.8457 0.045 Uiso 1 1 calc R . .
H32C H 0.4793 0.4519 0.8998 0.045 Uiso 1 1 calc R . .
C33 C 0.5331(4) 0.5355(3) 0.7139(3) 0.0346(11) Uani 1 1 d . . .
H33A H 0.5026 0.5319 0.6673 0.042 Uiso 1 1 calc R . .
H33B H 0.6046 0.5081 0.7051 0.042 Uiso 1 1 calc R . .
H33C H 0.5327 0.5989 0.7253 0.042 Uiso 1 1 calc R . .
C34 C 0.3352(3) 0.3245(3) 0.8377(3) 0.0258(9) Uani 1 1 d . . .
H34 H 0.3622 0.3132 0.8877 0.031 Uiso 1 1 calc R . .
C35 C 0.2401(4) 0.3930(4) 0.8518(3) 0.0408(12) Uani 1 1 d . . .
H35A H 0.1888 0.3695 0.8942 0.049 Uiso 1 1 calc R . .
H35B H 0.2097 0.4032 0.8044 0.049 Uiso 1 1 calc R . .
H35C H 0.2610 0.4501 0.8657 0.049 Uiso 1 1 calc R . .
C36 C 0.3022(4) 0.2351(3) 0.8169(3) 0.0407(12) Uani 1 1 d . . .
H36A H 0.2718 0.2448 0.7695 0.049 Uiso 1 1 calc R . .
H36B H 0.2508 0.2122 0.8594 0.049 Uiso 1 1 calc R . .
H36C H 0.3628 0.1912 0.8083 0.049 Uiso 1 1 calc R . .
C37 C 0.2418(3) 0.5092(3) 0.5737(2) 0.0174(8) Uani 1 1 d . . .
C38 C 0.3168(3) 0.5694(3) 0.5596(2) 0.0210(8) Uani 1 1 d . . .
C39 C 0.3255(3) 0.6335(3) 0.6128(2) 0.0235(9) Uani 1 1 d . . .
H39 H 0.3783 0.6740 0.6012 0.028 Uiso 1 1 calc R . .
C40 C 0.2584(3) 0.6366(3) 0.6802(2) 0.0234(9) Uani 1 1 d . . .
H40 H 0.2642 0.6801 0.7157 0.028 Uiso 1 1 calc R . .
C41 C 0.1783(3) 0.5760(3) 0.6998(2) 0.0190(8) Uani 1 1 d . . .
C42 C 0.1090(3) 0.5823(3) 0.7701(2) 0.0200(8) Uani 1 1 d . . .
C43 C 0.0272(3) 0.5268(3) 0.7890(2) 0.0202(8) Uani 1 1 d . . .
C44 C -0.0472(3) 0.5349(3) 0.8582(3) 0.0265(9) Uani 1 1 d . . .
H44 H -0.0403 0.5781 0.8937 0.032 Uiso 1 1 calc R . .
C45 C -0.1277(4) 0.4824(3) 0.8745(3) 0.0319(10) Uani 1 1 d . . .
H45 H -0.1776 0.4900 0.9203 0.038 Uiso 1 1 calc R . .
C46 C -0.1369(3) 0.4159(3) 0.8228(3) 0.0272(9) Uani 1 1 d . . .
H46 H -0.1936 0.3795 0.8341 0.033 Uiso 1 1 calc R . .
C47 C -0.0660(3) 0.4037(3) 0.7577(2) 0.0219(8) Uani 1 1 d . . .
H47 H -0.0726 0.3574 0.7250 0.026 Uiso 1 1 calc R . .
C48 C 0.0188(3) 0.4591(3) 0.7372(2) 0.0178(8) Uani 1 1 d . . .
C49 C 0.0918(3) 0.4497(3) 0.6674(2) 0.0180(8) Uani 1 1 d . . .
C50 C 0.1696(3) 0.5103(3) 0.6457(2) 0.0170(8) Uani 1 1 d . . .
C51 C 0.1256(3) 0.6446(3) 0.8242(2) 0.0214(8) Uani 1 1 d . . .
C52 C 0.1451(3) 0.6972(3) 0.8673(2) 0.0239(9) Uani 1 1 d . . .
C53 C 0.3288(4) 0.7421(3) 0.9296(3) 0.0309(10) Uani 1 1 d . . .
H53 H 0.3565 0.7882 0.9572 0.037 Uiso 1 1 calc R . .
C54 C 0.3411(4) 0.6503(4) 0.9755(3) 0.0417(12) Uani 1 1 d . . .
H54A H 0.4142 0.6354 0.9794 0.050 Uiso 1 1 calc R . .
H54B H 0.3170 0.6033 0.9485 0.050 Uiso 1 1 calc R . .
H54C H 0.2999 0.6540 1.0277 0.050 Uiso 1 1 calc R . .
C55 C 0.3945(4) 0.7364(4) 0.8484(3) 0.0347(11) Uani 1 1 d . . .
H55A H 0.3705 0.6899 0.8208 0.042 Uiso 1 1 calc R . .
H55B H 0.4672 0.7209 0.8529 0.042 Uiso 1 1 calc R . .
H55C H 0.3876 0.7948 0.8194 0.042 Uiso 1 1 calc R . .
C56 C 0.1680(4) 0.8935(3) 0.8783(3) 0.0377(12) Uani 1 1 d . . .
H56 H 0.0926 0.9127 0.8926 0.045 Uiso 1 1 calc R . .
C57 C 0.2263(6) 0.9639(4) 0.9091(4) 0.0604(18) Uani 1 1 d . . .
H57A H 0.2059 1.0242 0.8877 0.072 Uiso 1 1 calc R . .
H57B H 0.3011 0.9502 0.8935 0.072 Uiso 1 1 calc R . .
H57C H 0.2090 0.9622 0.9659 0.072 Uiso 1 1 calc R . .
C58 C 0.1922(6) 0.8968(4) 0.7900(4) 0.0526(15) Uani 1 1 d . . .
H58A H 0.2665 0.8818 0.7730 0.063 Uiso 1 1 calc R . .
H58B H 0.1726 0.9575 0.7692 0.063 Uiso 1 1 calc R . .
H58C H 0.1531 0.8531 0.7709 0.063 Uiso 1 1 calc R . .
C59 C 0.1109(4) 0.7659(4) 1.0271(3) 0.0350(11) Uani 1 1 d . . .
H59 H 0.1191 0.7005 1.0439 0.042 Uiso 1 1 calc R . .
C60 C -0.0046(4) 0.7901(6) 1.0296(3) 0.0607(19) Uani 1 1 d . . .
H60A H -0.0170 0.8548 1.0166 0.073 Uiso 1 1 calc R . .
H60B H -0.0419 0.7754 1.0818 0.073 Uiso 1 1 calc R . .
H60C H -0.0291 0.7558 0.9920 0.073 Uiso 1 1 calc R . .
C61 C 0.1519(5) 0.8172(4) 1.0860(3) 0.0465(14) Uani 1 1 d . . .
H61A H 0.1144 0.8027 1.1383 0.056 Uiso 1 1 calc R . .
H61B H 0.1416 0.8822 1.0736 0.056 Uiso 1 1 calc R . .
H61C H 0.2259 0.7996 1.0841 0.056 Uiso 1 1 calc R . .
C62 C 0.0836(3) 0.3736(3) 0.6233(2) 0.0186(8) Uani 1 1 d . . .
C63 C 0.0691(3) 0.3050(3) 0.5961(2) 0.0211(8) Uani 1 1 d . . .
C64 C 0.1984(3) 0.1437(3) 0.5303(3) 0.0255(9) Uani 1 1 d . . .
H64 H 0.2280 0.1932 0.4941 0.031 Uiso 1 1 calc R . .
C65 C 0.2688(4) 0.1263(3) 0.5924(3) 0.0333(11) Uani 1 1 d . . .
H65A H 0.2693 0.1818 0.6189 0.040 Uiso 1 1 calc R . .
H65B H 0.3394 0.1072 0.5675 0.040 Uiso 1 1 calc R . .
H65C H 0.2425 0.0788 0.6304 0.040 Uiso 1 1 calc R . .
C66 C 0.2070(4) 0.0613(3) 0.4818(3) 0.0365(11) Uani 1 1 d . . .
H66A H 0.1852 0.0088 0.5156 0.044 Uiso 1 1 calc R . .
H66B H 0.2790 0.0490 0.4563 0.044 Uiso 1 1 calc R . .
H66C H 0.1624 0.0733 0.4424 0.044 Uiso 1 1 calc R . .
C67 C -0.0249(4) 0.1820(3) 0.4968(3) 0.0301(10) Uani 1 1 d . . .
H67 H -0.0206 0.1172 0.4846 0.036 Uiso 1 1 calc R . .
C68 C 0.0103(4) 0.2343(4) 0.4203(3) 0.0373(11) Uani 1 1 d . . .
H68A H 0.0027 0.2990 0.4285 0.045 Uiso 1 1 calc R . .
H68B H -0.0322 0.2218 0.3824 0.045 Uiso 1 1 calc R . .
H68C H 0.0831 0.2156 0.4008 0.045 Uiso 1 1 calc R . .
C69 C -0.1393(4) 0.2087(4) 0.5275(3) 0.0413(12) Uani 1 1 d . . .
H69A H -0.1811 0.1960 0.4893 0.050 Uiso 1 1 calc R . .
H69B H -0.1487 0.2732 0.5366 0.050 Uiso 1 1 calc R . .
H69C H -0.1611 0.1739 0.5763 0.050 Uiso 1 1 calc R . .
C70 C 0.0041(4) 0.1267(3) 0.6642(3) 0.0291(10) Uani 1 1 d . . .
H70 H -0.0702 0.1504 0.6764 0.035 Uiso 1 1 calc R . .
C71 C 0.0529(4) 0.1411(3) 0.7353(3) 0.0355(11) Uani 1 1 d . . .
H71A H 0.1255 0.1166 0.7266 0.043 Uiso 1 1 calc R . .
H71B H 0.0152 0.1100 0.7814 0.043 Uiso 1 1 calc R . .
H71C H 0.0491 0.2057 0.7432 0.043 Uiso 1 1 calc R . .
C72 C 0.0051(4) 0.0252(3) 0.6528(3) 0.0397(12) Uani 1 1 d . . .
H72A H -0.0252 0.0171 0.6069 0.048 Uiso 1 1 calc R . .
H72B H -0.0354 -0.0039 0.6986 0.048 Uiso 1 1 calc R . .
H72C H 0.0766 -0.0020 0.6456 0.048 Uiso 1 1 calc R . .


_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 C52 1.844(4) . ?
Si1 C56 1.874(5) . ?
Si1 C53 1.882(5) . ?
Si1 C59 1.884(5) . ?
Si2 C63 1.854(4) . ?
Si2 C70 1.881(5) . ?
Si2 C67 1.884(5) . ?
Si2 C64 1.893(4) . ?
Si4 C27 1.844(4) . ?
Si4 C34 1.882(5) . ?
Si4 C31 1.884(4) . ?
Si4 C28 1.898(5) . ?
Si5 C16 1.837(4) . ?
Si5 C23 1.867(5) . ?
Si5 C20 1.880(5) . ?
Si5 C17 1.881(5) . ?
O1 C2 1.357(5) . ?
O1 H1 0.8400 . ?
O2 C38 1.364(5) . ?
O2 H2 0.8400 . ?
C1 C2 1.377(6) . ?
C1 C14 1.439(5) . ?
C1 C37 1.492(5) . ?
C2 C3 1.418(5) . ?
C3 C4 1.350(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.429(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(5) . ?
C5 C14 1.439(5) . ?
C6 C7 1.407(6) . ?
C6 C15 1.432(5) . ?
C7 C8 1.424(6) . ?
C7 C12 1.433(5) . ?
C8 C9 1.360(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.423(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.425(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(5) . ?
C13 C14 1.422(5) . ?
C13 C26 1.434(5) . ?
C15 C16 1.209(6) . ?
C17 C19 1.517(8) . ?
C17 C18 1.525(8) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.522(9) . ?
C20 C21 1.535(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.523(7) . ?
C23 C25 1.542(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.204(6) . ?
C28 C30 1.533(6) . ?
C28 C29 1.536(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.544(6) . ?
C31 C32 1.550(6) . ?
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 1.531(7) . ?
C34 C35 1.535(6) . ?
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 C38 1.376(6) . ?
C37 C50 1.439(5) . ?
C38 C39 1.411(6) . ?
C39 C40 1.346(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.434(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(5) . ?
C41 C50 1.439(5) . ?
C42 C43 1.401(6) . ?
C42 C51 1.434(5) . ?
C43 C44 1.422(6) . ?
C43 C48 1.433(5) . ?
C44 C45 1.356(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.419(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.352(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.431(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.423(5) . ?
C49 C50 1.415(5) . ?
C49 C62 1.443(5) . ?
C51 C52 1.204(6) . ?
C53 C55 1.534(7) . ?
C53 C54 1.545(7) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C58 1.524(8) . ?
C56 C57 1.540(8) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.523(7) . ?
C59 C61 1.530(7) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.206(6) . ?
C64 C66 1.531(6) . ?
C64 C65 1.545(7) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.523(7) . ?
C67 C69 1.532(7) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.537(7) . ?
C70 C72 1.539(6) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
C52 Si1 C56 107.3(2) . . ?
C52 Si1 C53 106.0(2) . . ?
C56 Si1 C53 113.4(2) . . ?
C52 Si1 C59 107.2(2) . . ?
C56 Si1 C59 113.2(2) . . ?
C53 Si1 C59 109.3(2) . . ?
C63 Si2 C70 105.5(2) . . ?
C63 Si2 C67 112.0(2) . . ?
C70 Si2 C67 109.3(2) . . ?
C63 Si2 C64 105.94(19) . . ?
C70 Si2 C64 114.1(2) . . ?
C67 Si2 C64 109.9(2) . . ?
C27 Si4 C34 108.0(2) . . ?
C27 Si4 C31 109.4(2) . . ?
C34 Si4 C31 110.8(2) . . ?
C27 Si4 C28 104.85(19) . . ?
C34 Si4 C28 108.8(2) . . ?
C31 Si4 C28 114.8(2) . . ?
C16 Si5 C23 105.0(2) . . ?
C16 Si5 C20 108.7(2) . . ?
C23 Si5 C20 116.5(3) . . ?
C16 Si5 C17 106.5(2) . . ?
C23 Si5 C17 109.2(2) . . ?
C20 Si5 C17 110.5(3) . . ?
C2 O1 H1 109.5 . . ?
C38 O2 H2 109.5 . . ?
C2 C1 C14 119.8(4) . . ?
C2 C1 C37 116.1(3) . . ?
C14 C1 C37 123.6(3) . . ?
O1 C2 C1 118.0(4) . . ?
O1 C2 C3 120.5(4) . . ?
C1 C2 C3 121.4(4) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 C14 120.6(4) . . ?
C4 C5 C14 118.9(4) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 C15 119.2(4) . . ?
C5 C6 C15 119.8(4) . . ?
C6 C7 C8 121.8(4) . . ?
C6 C7 C12 119.1(4) . . ?
C8 C7 C12 119.1(4) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 121.7(4) . . ?
C13 C12 C7 120.4(4) . . ?
C11 C12 C7 117.9(4) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 C26 124.0(4) . . ?
C12 C13 C26 115.7(4) . . ?
C13 C14 C5 118.6(3) . . ?
C13 C14 C1 123.1(4) . . ?
C5 C14 C1 118.3(3) . . ?
C16 C15 C6 176.9(5) . . ?
C15 C16 Si5 171.4(4) . . ?
C19 C17 C18 110.5(5) . . ?
C19 C17 Si5 111.9(4) . . ?
C18 C17 Si5 111.8(3) . . ?
C19 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
Si5 C17 H17 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 111.1(5) . . ?
C22 C20 Si5 114.8(4) . . ?
C21 C20 Si5 112.7(4) . . ?
C22 C20 H20 105.8 . . ?
C21 C20 H20 105.8 . . ?
Si5 C20 H20 105.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 111.8(5) . . ?
C24 C23 Si5 115.2(4) . . ?
C25 C23 Si5 112.8(4) . . ?
C24 C23 H23 105.3 . . ?
C25 C23 H23 105.3 . . ?
Si5 C23 H23 105.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C13 169.8(4) . . ?
C26 C27 Si4 170.5(4) . . ?
C30 C28 C29 110.2(4) . . ?
C30 C28 Si4 114.0(3) . . ?
C29 C28 Si4 114.3(3) . . ?
C30 C28 H28 105.8 . . ?
C29 C28 H28 105.8 . . ?
Si4 C28 H28 105.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 110.2(4) . . ?
C33 C31 Si4 114.1(3) . . ?
C32 C31 Si4 111.9(3) . . ?
C33 C31 H31 106.7 . . ?
C32 C31 H31 106.7 . . ?
Si4 C31 H31 106.7 . . ?
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 109.4(4) . . ?
C36 C34 Si4 111.9(3) . . ?
C35 C34 Si4 112.6(3) . . ?
C36 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
Si4 C34 H34 107.6 . . ?
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 . . ?
C38 C37 C50 119.4(3) . . ?
C38 C37 C1 116.5(3) . . ?
C50 C37 C1 123.6(3) . . ?
O2 C38 C37 121.7(4) . . ?
O2 C38 C39 115.7(4) . . ?
C37 C38 C39 122.5(4) . . ?
C40 C39 C38 119.3(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 C50 121.1(4) . . ?
C40 C41 C50 118.9(4) . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 C51 120.1(4) . . ?
C41 C42 C51 118.7(4) . . ?
C42 C43 C44 122.2(4) . . ?
C42 C43 C48 118.7(4) . . ?
C44 C43 C48 119.0(4) . . ?
C45 C44 C43 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 121.0(4) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 121.3(4) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C49 C48 C47 122.2(4) . . ?
C49 C48 C43 120.3(4) . . ?
C47 C48 C43 117.5(4) . . ?
C50 C49 C48 120.7(4) . . ?
C50 C49 C62 123.1(4) . . ?
C48 C49 C62 116.1(4) . . ?
C49 C50 C37 124.2(3) . . ?
C49 C50 C41 117.8(4) . . ?
C37 C50 C41 118.1(3) . . ?
C52 C51 C42 176.3(4) . . ?
C51 C52 Si1 173.8(4) . . ?
C55 C53 C54 109.3(4) . . ?
C55 C53 Si1 112.4(3) . . ?
C54 C53 Si1 111.4(3) . . ?
C55 C53 H53 107.8 . . ?
C54 C53 H53 107.8 . . ?
Si1 C53 H53 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C56 C57 110.1(5) . . ?
C58 C56 Si1 114.5(4) . . ?
C57 C56 Si1 112.4(4) . . ?
C58 C56 H56 106.4 . . ?
C57 C56 H56 106.4 . . ?
Si1 C56 H56 106.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C61 111.0(5) . . ?
C60 C59 Si1 113.0(4) . . ?
C61 C59 Si1 112.8(4) . . ?
C60 C59 H59 106.5 . . ?
C61 C59 H59 106.5 . . ?
Si1 C59 H59 106.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C49 170.7(4) . . ?
C62 C63 Si2 167.6(4) . . ?
C66 C64 C65 110.2(4) . . ?
C66 C64 Si2 114.8(3) . . ?
C65 C64 Si2 113.3(3) . . ?
C66 C64 H64 105.9 . . ?
C65 C64 H64 105.9 . . ?
Si2 C64 H64 105.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C69 110.4(4) . . ?
C68 C67 Si2 114.0(3) . . ?
C69 C67 Si2 113.3(3) . . ?
C68 C67 H67 106.2 . . ?
C69 C67 H67 106.2 . . ?
Si2 C67 H67 106.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C72 110.3(4) . . ?
C71 C70 Si2 115.6(3) . . ?
C72 C70 Si2 110.3(3) . . ?
C71 C70 H70 106.7 . . ?
C72 C70 H70 106.7 . . ?
Si2 C70 H70 106.7 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
C14 C1 C2 O1 179.8(4) . . . . ?
C37 C1 C2 O1 -8.1(5) . . . . ?
C14 C1 C2 C3 0.1(6) . . . . ?
C37 C1 C2 C3 172.2(4) . . . . ?
O1 C2 C3 C4 178.3(4) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C3 C4 C5 C6 179.0(4) . . . . ?
C3 C4 C5 C14 0.2(6) . . . . ?
C4 C5 C6 C7 -178.9(4) . . . . ?
C14 C5 C6 C7 -0.2(6) . . . . ?
C4 C5 C6 C15 -1.3(6) . . . . ?
C14 C5 C6 C15 177.5(4) . . . . ?
C5 C6 C7 C8 -179.9(4) . . . . ?
C15 C6 C7 C8 2.4(6) . . . . ?
C5 C6 C7 C12 1.9(6) . . . . ?
C15 C6 C7 C12 -175.8(4) . . . . ?
C6 C7 C8 C9 -178.4(4) . . . . ?
C12 C7 C8 C9 -0.2(7) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
C8 C9 C10 C11 -2.2(7) . . . . ?
C9 C10 C11 C12 1.8(7) . . . . ?
C10 C11 C12 C13 178.4(4) . . . . ?
C10 C11 C12 C7 -0.6(6) . . . . ?
C6 C7 C12 C13 -1.0(6) . . . . ?
C8 C7 C12 C13 -179.3(4) . . . . ?
C6 C7 C12 C11 178.1(4) . . . . ?
C8 C7 C12 C11 -0.2(6) . . . . ?
C11 C12 C13 C14 179.4(4) . . . . ?
C7 C12 C13 C14 -1.6(6) . . . . ?
C11 C12 C13 C26 -4.1(6) . . . . ?
C7 C12 C13 C26 174.9(4) . . . . ?
C12 C13 C14 C5 3.2(6) . . . . ?
C26 C13 C14 C5 -173.0(4) . . . . ?
C12 C13 C14 C1 -178.4(4) . . . . ?
C26 C13 C14 C1 5.4(6) . . . . ?
C6 C5 C14 C13 -2.4(6) . . . . ?
C4 C5 C14 C13 176.4(4) . . . . ?
C6 C5 C14 C1 179.2(4) . . . . ?
C4 C5 C14 C1 -2.1(6) . . . . ?
C2 C1 C14 C13 -176.5(4) . . . . ?
C37 C1 C14 C13 12.0(6) . . . . ?
C2 C1 C14 C5 1.9(6) . . . . ?
C37 C1 C14 C5 -169.6(4) . . . . ?
C7 C6 C15 C16 63(8) . . . . ?
C5 C6 C15 C16 -115(8) . . . . ?
C6 C15 C16 Si5 23(10) . . . . ?
C23 Si5 C16 C15 54(3) . . . . ?
C20 Si5 C16 C15 179(100) . . . . ?
C17 Si5 C16 C15 -62(3) . . . . ?
C16 Si5 C17 C19 -65.0(4) . . . . ?
C23 Si5 C17 C19 -177.9(4) . . . . ?
C20 Si5 C17 C19 52.8(5) . . . . ?
C16 Si5 C17 C18 59.4(4) . . . . ?
C23 Si5 C17 C18 -53.5(5) . . . . ?
C20 Si5 C17 C18 177.2(4) . . . . ?
C16 Si5 C20 C22 -56.3(5) . . . . ?
C23 Si5 C20 C22 61.9(5) . . . . ?
C17 Si5 C20 C22 -172.8(4) . . . . ?
C16 Si5 C20 C21 175.1(5) . . . . ?
C23 Si5 C20 C21 -66.7(6) . . . . ?
C17 Si5 C20 C21 58.7(6) . . . . ?
C16 Si5 C23 C24 61.3(5) . . . . ?
C20 Si5 C23 C24 -58.9(5) . . . . ?
C17 Si5 C23 C24 175.2(4) . . . . ?
C16 Si5 C23 C25 -168.6(4) . . . . ?
C20 Si5 C23 C25 71.2(5) . . . . ?
C17 Si5 C23 C25 -54.8(5) . . . . ?
C14 C13 C26 C27 170(2) . . . . ?
C12 C13 C26 C27 -6(3) . . . . ?
C13 C26 C27 Si4 2(5) . . . . ?
C34 Si4 C27 C26 -105(2) . . . . ?
C31 Si4 C27 C26 134(2) . . . . ?
C28 Si4 C27 C26 11(2) . . . . ?
C27 Si4 C28 C30 69.8(4) . . . . ?
C34 Si4 C28 C30 -174.9(3) . . . . ?
C31 Si4 C28 C30 -50.3(4) . . . . ?
C27 Si4 C28 C29 -162.2(3) . . . . ?
C34 Si4 C28 C29 -46.9(4) . . . . ?
C31 Si4 C28 C29 77.8(4) . . . . ?
C27 Si4 C31 C33 -44.9(4) . . . . ?
C34 Si4 C31 C33 -163.8(3) . . . . ?
C28 Si4 C31 C33 72.6(4) . . . . ?
C27 Si4 C31 C32 -170.9(3) . . . . ?
C34 Si4 C31 C32 70.2(4) . . . . ?
C28 Si4 C31 C32 -53.4(4) . . . . ?
C27 Si4 C34 C36 52.9(4) . . . . ?
C31 Si4 C34 C36 172.6(3) . . . . ?
C28 Si4 C34 C36 -60.4(4) . . . . ?
C27 Si4 C34 C35 -70.8(4) . . . . ?
C31 Si4 C34 C35 48.9(4) . . . . ?
C28 Si4 C34 C35 175.9(3) . . . . ?
C2 C1 C37 C38 -95.5(5) . . . . ?
C14 C1 C37 C38 76.3(5) . . . . ?
C2 C1 C37 C50 75.9(5) . . . . ?
C14 C1 C37 C50 -112.3(5) . . . . ?
C50 C37 C38 O2 -179.7(4) . . . . ?
C1 C37 C38 O2 -8.0(6) . . . . ?
C50 C37 C38 C39 -0.6(6) . . . . ?
C1 C37 C38 C39 171.2(4) . . . . ?
O2 C38 C39 C40 179.1(4) . . . . ?
C37 C38 C39 C40 -0.1(7) . . . . ?
C38 C39 C40 C41 0.5(7) . . . . ?
C39 C40 C41 C42 -179.1(4) . . . . ?
C39 C40 C41 C50 -0.3(6) . . . . ?
C40 C41 C42 C43 177.0(4) . . . . ?
C50 C41 C42 C43 -1.8(6) . . . . ?
C40 C41 C42 C51 -5.5(6) . . . . ?
C50 C41 C42 C51 175.7(4) . . . . ?
C41 C42 C43 C44 -176.8(4) . . . . ?
C51 C42 C43 C44 5.7(6) . . . . ?
C41 C42 C43 C48 3.7(6) . . . . ?
C51 C42 C43 C48 -173.8(4) . . . . ?
C42 C43 C44 C45 178.0(4) . . . . ?
C48 C43 C44 C45 -2.5(7) . . . . ?
C43 C44 C45 C46 1.8(7) . . . . ?
C44 C45 C46 C47 0.5(7) . . . . ?
C45 C46 C47 C48 -2.1(7) . . . . ?
C46 C47 C48 C49 -177.4(4) . . . . ?
C46 C47 C48 C43 1.4(6) . . . . ?
C42 C43 C48 C49 -0.8(6) . . . . ?
C44 C43 C48 C49 179.7(4) . . . . ?
C42 C43 C48 C47 -179.6(4) . . . . ?
C44 C43 C48 C47 0.9(6) . . . . ?
C47 C48 C49 C50 174.7(4) . . . . ?
C43 C48 C49 C50 -4.1(6) . . . . ?
C47 C48 C49 C62 -7.7(6) . . . . ?
C43 C48 C49 C62 173.5(4) . . . . ?
C48 C49 C50 C37 -175.7(4) . . . . ?
C62 C49 C50 C37 7.0(6) . . . . ?
C48 C49 C50 C41 5.8(6) . . . . ?
C62 C49 C50 C41 -171.6(4) . . . . ?
C38 C37 C50 C49 -177.7(4) . . . . ?
C1 C37 C50 C49 11.1(6) . . . . ?
C38 C37 C50 C41 0.8(6) . . . . ?
C1 C37 C50 C41 -170.4(4) . . . . ?
C42 C41 C50 C49 -2.9(6) . . . . ?
C40 C41 C50 C49 178.2(4) . . . . ?
C42 C41 C50 C37 178.4(4) . . . . ?
C40 C41 C50 C37 -0.4(6) . . . . ?
C43 C42 C51 C52 164(7) . . . . ?
C41 C42 C51 C52 -14(8) . . . . ?
C42 C51 C52 Si1 1(11) . . . . ?
C56 Si1 C52 C51 82(4) . . . . ?
C53 Si1 C52 C51 -39(4) . . . . ?
C59 Si1 C52 C51 -156(4) . . . . ?
C52 Si1 C53 C55 56.0(4) . . . . ?
C56 Si1 C53 C55 -61.5(4) . . . . ?
C59 Si1 C53 C55 171.2(3) . . . . ?
C52 Si1 C53 C54 -67.1(4) . . . . ?
C56 Si1 C53 C54 175.4(3) . . . . ?
C59 Si1 C53 C54 48.1(4) . . . . ?
C52 Si1 C56 C58 -38.6(5) . . . . ?
C53 Si1 C56 C58 78.1(5) . . . . ?
C59 Si1 C56 C58 -156.7(4) . . . . ?
C52 Si1 C56 C57 -165.2(4) . . . . ?
C53 Si1 C56 C57 -48.5(5) . . . . ?
C59 Si1 C56 C57 76.7(5) . . . . ?
C52 Si1 C59 C60 -63.2(5) . . . . ?
C56 Si1 C59 C60 55.0(5) . . . . ?
C53 Si1 C59 C60 -177.6(4) . . . . ?
C52 Si1 C59 C61 169.9(4) . . . . ?
C56 Si1 C59 C61 -72.0(4) . . . . ?
C53 Si1 C59 C61 55.5(5) . . . . ?
C50 C49 C62 C63 158(2) . . . . ?
C48 C49 C62 C63 -19(3) . . . . ?
C49 C62 C63 Si2 -58(4) . . . . ?
C70 Si2 C63 C62 51.8(18) . . . . ?
C67 Si2 C63 C62 170.6(17) . . . . ?
C64 Si2 C63 C62 -69.6(18) . . . . ?
C63 Si2 C64 C66 -160.8(3) . . . . ?
C70 Si2 C64 C66 83.6(4) . . . . ?
C67 Si2 C64 C66 -39.6(4) . . . . ?
C63 Si2 C64 C65 71.4(3) . . . . ?
C70 Si2 C64 C65 -44.3(4) . . . . ?
C67 Si2 C64 C65 -167.5(3) . . . . ?
C63 Si2 C67 C68 59.8(4) . . . . ?
C70 Si2 C67 C68 176.4(3) . . . . ?
C64 Si2 C67 C68 -57.6(4) . . . . ?
C63 Si2 C67 C69 -67.5(4) . . . . ?
C70 Si2 C67 C69 49.1(4) . . . . ?
C64 Si2 C67 C69 175.1(3) . . . . ?
C63 Si2 C70 C71 -47.6(4) . . . . ?
C67 Si2 C70 C71 -168.2(3) . . . . ?
C64 Si2 C70 C71 68.3(4) . . . . ?
C63 Si2 C70 C72 -173.6(3) . . . . ?
C67 Si2 C70 C72 65.8(4) . . . . ?
C64 Si2 C70 C72 -57.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.091
