# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_yy27a_b
_database_code_depnum_ccdc_archive 'CCDC 1576828'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
1,5-bis(trimethylsiloxy)hexaisobutylbicyclo[3.3.3]pentasiloxane
_chemical_name_common            ?
_chemical_melting_point          341-342
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H72 O8 Si7'
_chemical_formula_weight         757.50

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   29.5020(5)
_cell_length_b                   29.5020(5)
_cell_length_c                   10.4338(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9081.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9143
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.81

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.248
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            58962
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.380
_diffrn_reflns_theta_max         25.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4457
_reflns_number_gt                3910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)²+32.9809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4457
_refine_ls_number_parameters     363
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2110
_refine_ls_wR_factor_gt          0.2032
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.09217(3) 0.23381(3) 0.37499(9) 0.0422(3) Uani 1 1 d . . . . .
Si2 Si 0.19387(3) 0.23367(4) 0.31592(9) 0.0432(3) Uani 1 1 d . . . . .
Si3 Si 0.22526(8) 0.33066(8) 0.2337(4) 0.0794(9) Uani 0.5 1 d . . P A -1
Si4 Si 0.23878(7) 0.20026(8) 0.07400(18) 0.0476(5) Uani 0.5 1 d . . P B -1
Si5 Si 0.28479(7) 0.22601(11) 0.4501(2) 0.0675(7) Uani 0.5 1 d . . P C -1
O1 O 0.14534(8) 0.21944(9) 0.3708(3) 0.0530(7) Uani 1 1 d . . . . .
O3 O 0.2854(2) 0.2291(3) 0.1035(6) 0.075(2) Uani 0.5 1 d . . P B -1
O5 O 0.1978(2) 0.2895(2) 0.3074(11) 0.092(3) Uani 0.5 1 d . . P A -1
O6 O 0.2006(3) 0.2152(3) 0.1811(7) 0.079(3) Uani 0.5 1 d . . P B -1
O7 O 0.23160(19) 0.2181(3) 0.4126(6) 0.079(2) Uani 0.5 1 d . . P C -1
C1 C 0.08129(18) 0.26854(17) 0.5188(4) 0.0722(13) Uani 1 1 d . . . . .
H1 H 0.0874 0.2505 0.5958 0.108 Uiso 1 1 calc R U . . .
H2 H 0.0496 0.2784 0.5191 0.108 Uiso 1 1 calc R U . . .
H3 H 0.1011 0.2952 0.5179 0.108 Uiso 1 1 calc R U . . .
C2 C 0.05875(15) 0.18061(16) 0.3817(4) 0.0663(12) Uani 1 1 d . . . . .
H4 H 0.0633 0.1634 0.3023 0.099 Uiso 1 1 calc R U . . .
H5 H 0.0265 0.1879 0.3913 0.099 Uiso 1 1 calc R U . . .
H6 H 0.0688 0.1624 0.4549 0.099 Uiso 1 1 calc R U . . .
C3 C 0.07772(14) 0.26604(15) 0.2280(4) 0.0596(10) Uani 1 1 d . . . . .
H7 H 0.0956 0.2940 0.2251 0.089 Uiso 1 1 calc R U . . .
H8 H 0.0454 0.2736 0.2288 0.089 Uiso 1 1 calc R U . . .
H9 H 0.0845 0.2475 0.1524 0.089 Uiso 1 1 calc R U . . .
C29 C 0.2455(6) 0.3832(8) -0.058(2) 0.131(7) Uani 0.5 1 d D . P A -1
H69 H 0.2529 0.4114 -0.1031 0.197 Uiso 0.5 1 calc R U P A -1
H70 H 0.2710 0.3744 -0.0034 0.197 Uiso 0.5 1 calc R U P A -1
H71 H 0.2398 0.3592 -0.1213 0.197 Uiso 0.5 1 calc R U P A -1
C12 C 0.2175(7) 0.2160(4) -0.0888(18) 0.053(3) Uani 0.5 1 d . . P B -1
H19 H 0.2054 0.2472 -0.0840 0.063 Uiso 0.5 1 calc R U P B -1
H20 H 0.2438 0.2167 -0.1478 0.063 Uiso 0.5 1 calc R U P B -1
C13 C 0.1817(3) 0.1864(3) -0.1479(7) 0.0492(17) Uani 0.5 1 d . . P B -1
H21 H 0.1948 0.1552 -0.1553 0.059 Uiso 0.5 1 calc R U P B -1
C14 C 0.1385(7) 0.1823(7) -0.0636(18) 0.066(3) Uani 0.5 1 d . . P B -1
H56 H 0.1467 0.1703 0.0208 0.098 Uiso 0.5 1 calc R U P B -1
H57 H 0.1168 0.1619 -0.1049 0.098 Uiso 0.5 1 calc R U P B -1
H58 H 0.1247 0.2123 -0.0534 0.098 Uiso 0.5 1 calc R U P B -1
C15 C 0.1688(10) 0.2013(9) -0.283(2) 0.075(6) Uani 0.5 1 d . . P B -1
H59 H 0.1605 0.2334 -0.2817 0.113 Uiso 0.5 1 calc R U P B -1
H60 H 0.1429 0.1833 -0.3127 0.113 Uiso 0.5 1 calc R U P B -1
H61 H 0.1946 0.1967 -0.3404 0.113 Uiso 0.5 1 calc R U P B -1
C16 C 0.3295(4) 0.2777(5) 0.6514(12) 0.091(3) Uani 0.5 1 d . . P C -1
H68 H 0.3482 0.2499 0.6651 0.110 Uiso 0.5 1 calc R U P C -1
O8 O 0.2727(3) 0.3101(2) 0.1811(12) 0.114(4) Uani 0.5 1 d . . P A -1
C27 C 0.2046(6) 0.3900(6) 0.0214(15) 0.111(7) Uani 0.5 1 d D . P A -1
H72 H 0.2111 0.4148 0.0842 0.133 Uiso 0.5 1 calc R U P A -1
C32 C 0.1659(9) 0.4051(9) -0.062(3) 0.197(16) Uani 0.5 1 d D . P A -1
H73 H 0.1750 0.4320 -0.1111 0.296 Uiso 0.5 1 calc R U P A -1
H74 H 0.1579 0.3806 -0.1217 0.296 Uiso 0.5 1 calc R U P A -1
H75 H 0.1397 0.4125 -0.0087 0.296 Uiso 0.5 1 calc R U P A -1
C25 C 0.1911(5) 0.3523(4) 0.089(2) 0.092(5) Uani 0.5 1 d . . P A -1
H76 H 0.1891 0.3270 0.0269 0.111 Uiso 0.5 1 calc R U P A -1
H77 H 0.1599 0.3582 0.1194 0.111 Uiso 0.5 1 calc R U P A -1
C26 C 0.3141(6) 0.1691(7) 0.452(2) 0.128(7) Uani 0.5 1 d . . P C -1
H78 H 0.3144 0.1573 0.3634 0.153 Uiso 0.5 1 calc R U P C -1
H79 H 0.3461 0.1742 0.4775 0.153 Uiso 0.5 1 calc R U P C -1
C28 C 0.2943(8) 0.1314(9) 0.541(3) 0.187(14) Uani 0.5 1 d D . P C -1
H80 H 0.2785 0.1478 0.6116 0.225 Uiso 0.5 1 calc R U P C -1
C35 C 0.2853(7) 0.2648(6) 0.5895(17) 0.080(5) Uani 0.5 1 d . . P C -1
H28 H 0.2702 0.2932 0.5626 0.096 Uiso 0.5 1 calc R U P C -1
H29 H 0.2661 0.2510 0.6567 0.096 Uiso 0.5 1 calc R U P C -1
O11 O 0.3100(2) 0.2499(5) 0.3291(7) 0.099(3) Uani 0.5 1 d . . P C -1
C36 C 0.2509(4) 0.1390(4) 0.0936(9) 0.065(2) Uani 0.5 1 d . . P B -1
H39 H 0.2488 0.1325 0.1866 0.078 Uiso 0.5 1 calc R U P B -1
H40 H 0.2255 0.1226 0.0526 0.078 Uiso 0.5 1 calc R U P B -1
C37 C 0.2380(4) 0.3770(5) 0.3479(16) 0.095(4) Uani 0.5 1 d . . P A -1
H30 H 0.2572 0.3640 0.4167 0.114 Uiso 0.5 1 calc R U P A -1
H31 H 0.2569 0.3995 0.3019 0.114 Uiso 0.5 1 calc R U P A -1
C42 C 0.2001(5) 0.4023(8) 0.4114(17) 0.161(13) Uani 0.5 1 d D . P A -1
H32 H 0.1774 0.4119 0.3456 0.193 Uiso 0.5 1 calc R U P A -1
C45 C 0.2202(8) 0.4444(9) 0.478(4) 0.206(17) Uani 0.5 1 d D . P A -1
H33 H 0.2372 0.4351 0.5537 0.309 Uiso 0.5 1 calc R U P A -1
H34 H 0.1956 0.4649 0.5031 0.309 Uiso 0.5 1 calc R U P A -1
H35 H 0.2405 0.4602 0.4180 0.309 Uiso 0.5 1 calc R U P A -1
C43 C 0.3084(7) 0.1333(8) -0.0803(14) 0.131(8) Uani 0.5 1 d D . P B -1
H87 H 0.3364 0.1177 -0.1053 0.196 Uiso 0.5 1 calc R U P B -1
H88 H 0.2847 0.1270 -0.1436 0.196 Uiso 0.5 1 calc R U P B -1
H89 H 0.3139 0.1660 -0.0764 0.196 Uiso 0.5 1 calc R U P B -1
C46 C 0.2992(12) 0.0656(8) 0.046(6) 0.32(3) Uani 0.5 1 d D . P B -1
H90 H 0.2898 0.0532 0.1291 0.484 Uiso 0.5 1 calc R U P B -1
H91 H 0.2804 0.0526 -0.0219 0.484 Uiso 0.5 1 calc R U P B -1
H92 H 0.3310 0.0580 0.0305 0.484 Uiso 0.5 1 calc R U P B -1
C47 C 0.1776(7) 0.3718(7) 0.509(2) 0.140(7) Uani 0.5 1 d D . P A -1
H36 H 0.1659 0.3446 0.4669 0.211 Uiso 0.5 1 calc R U P A -1
H37 H 0.1524 0.3881 0.5502 0.211 Uiso 0.5 1 calc R U P A -1
H38 H 0.1997 0.3631 0.5749 0.211 Uiso 0.5 1 calc R U P A -1
C48 C 0.2936(10) 0.1169(7) 0.047(3) 0.204(16) Uani 0.5 1 d D . P B -1
H41 H 0.3176 0.1279 0.1074 0.244 Uiso 0.5 1 calc R U P B -1
C49 C 0.3539(10) 0.3086(11) 0.574(3) 0.142(14) Uani 0.5 1 d . . P C -1
H62 H 0.3599 0.2948 0.4901 0.213 Uiso 0.5 1 calc R U P C -1
H63 H 0.3827 0.3162 0.6155 0.213 Uiso 0.5 1 calc R U P C -1
H64 H 0.3360 0.3363 0.5622 0.213 Uiso 0.5 1 calc R U P C -1
C50 C 0.3201(13) 0.3010(12) 0.784(3) 0.129(14) Uani 0.5 1 d . . P C -1
H65 H 0.2940 0.3215 0.7762 0.194 Uiso 0.5 1 calc R U P C -1
H66 H 0.3468 0.3183 0.8106 0.194 Uiso 0.5 1 calc R U P C -1
H67 H 0.3134 0.2777 0.8485 0.194 Uiso 0.5 1 calc R U P C -1
C51 C 0.2600(16) 0.0959(19) 0.491(3) 0.44(5) Uani 0.5 1 d D U P C -1
H81 H 0.2348 0.1114 0.4486 0.659 Uiso 0.5 1 calc R U P C -1
H82 H 0.2751 0.0756 0.4304 0.659 Uiso 0.5 1 calc R U P C -1
H83 H 0.2484 0.0782 0.5638 0.659 Uiso 0.5 1 calc R U P C -1
C52 C 0.3319(10) 0.1047(11) 0.605(4) 0.32(3) Uani 0.5 1 d D . P C -1
H84 H 0.3548 0.1256 0.6385 0.478 Uiso 0.5 1 calc R U P C -1
H85 H 0.3193 0.0869 0.6758 0.478 Uiso 0.5 1 calc R U P C -1
H86 H 0.3460 0.0843 0.5425 0.478 Uiso 0.5 1 calc R U P C -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.625(3) . ?
Si1 C1 1.845(4) . ?
Si1 C3 1.854(4) . ?
Si1 C2 1.855(4) . ?
Si2 O6 1.522(7) . ?
Si2 O7 1.570(6) . ?
Si2 O1 1.598(2) . ?
Si2 O5 1.654(7) . ?
Si3 O8 1.620(7) . ?
Si3 O5 1.650(8) . ?
Si3 C37 1.851(15) . ?
Si3 C25 1.93(2) . ?
Si4 O3 1.645(6) . ?
Si4 O6 1.645(7) . ?
Si4 C36 1.854(12) . ?
Si4 C12 1.869(19) . ?
Si5 O11 1.625(9) . ?
Si5 O7 1.634(6) . ?
Si5 C35 1.851(17) . ?
Si5 C26 1.89(2) . ?
C29 C27 1.480(16) . ?
C12 C13 1.50(2) . ?
C13 C15 1.52(2) . ?
C13 C14 1.55(2) . ?
C16 C49 1.42(3) . ?
C16 C35 1.50(2) . ?
C16 C50 1.57(4) . ?
C27 C25 1.37(3) . ?
C27 C32 1.503(17) . ?
C26 C28 1.56(3) . ?
C28 C52 1.517(19) . ?
C28 C51 1.545(19) . ?
C36 C48 1.50(3) . ?
C37 C42 1.50(2) . ?
C42 C47 1.516(19) . ?
C42 C45 1.540(17) . ?
C43 C48 1.480(19) . ?
C46 C48 1.521(19) . ?

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
O1 Si1 C1 109.6(2) . . ?
O1 Si1 C3 109.47(17) . . ?
C1 Si1 C3 110.4(2) . . ?
O1 Si1 C2 107.05(19) . . ?
C1 Si1 C2 110.3(2) . . ?
C3 Si1 C2 110.0(2) . . ?
O6 Si2 O7 113.3(5) . . ?
O6 Si2 O1 110.8(3) . . ?
O7 Si2 O1 109.2(2) . . ?
O6 Si2 O5 107.3(5) . . ?
O7 Si2 O5 106.0(5) . . ?
O1 Si2 O5 110.1(2) . . ?
O8 Si3 O5 107.9(3) . . ?
O8 Si3 C37 108.6(6) . . ?
O5 Si3 C37 110.1(6) . . ?
O8 Si3 C25 108.1(7) . . ?
O5 Si3 C25 110.7(6) . . ?
C37 Si3 C25 111.5(6) . . ?
O3 Si4 O6 107.8(3) . . ?
O3 Si4 C36 108.8(5) . . ?
O6 Si4 C36 108.5(5) . . ?
O3 Si4 C12 108.8(6) . . ?
O6 Si4 C12 108.7(7) . . ?
C36 Si4 C12 114.0(5) . . ?
O11 Si5 O7 108.3(3) . . ?
O11 Si5 C35 109.8(7) . . ?
O7 Si5 C35 106.5(7) . . ?
O11 Si5 C26 100.7(7) . . ?
O7 Si5 C26 108.5(7) . . ?
C35 Si5 C26 122.4(9) . . ?
Si2 O1 Si1 143.68(19) . . ?
Si3 O5 Si2 142.4(5) . . ?
Si2 O6 Si4 144.4(5) . . ?
Si2 O7 Si5 142.5(4) . . ?
C13 C12 Si4 117.6(10) . . ?
C12 C13 C15 112.7(14) . . ?
C12 C13 C14 112.9(11) . . ?
C15 C13 C14 109.9(14) . . ?
C49 C16 C35 111.0(17) . . ?
C49 C16 C50 108(2) . . ?
C35 C16 C50 109.6(17) . . ?
C25 C27 C29 114.5(18) . . ?
C25 C27 C32 108.5(18) . . ?
C29 C27 C32 109.4(18) . . ?
C27 C25 Si3 121.3(11) . . ?
C28 C26 Si5 118.0(13) . . ?
C52 C28 C51 106(2) . . ?
C52 C28 C26 111.1(18) . . ?
C51 C28 C26 122(3) . . ?
C16 C35 Si5 120.1(12) . . ?
C48 C36 Si4 123.3(11) . . ?
C42 C37 Si3 120.0(9) . . ?
C37 C42 C47 109.2(18) . . ?
C37 C42 C45 108.3(14) . . ?
C47 C42 C45 110(2) . . ?
C43 C48 C36 113.3(18) . . ?
C43 C48 C46 107(3) . . ?
C36 C48 C46 122(2) . . ?

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
O6 Si2 O1 Si1 -85.8(6) . . . . ?
O7 Si2 O1 Si1 148.7(5) . . . . ?
O5 Si2 O1 Si1 32.8(5) . . . . ?
C1 Si1 O1 Si2 -93.2(4) . . . . ?
C3 Si1 O1 Si2 27.9(4) . . . . ?
C2 Si1 O1 Si2 147.2(3) . . . . ?
O8 Si3 O5 Si2 -22.3(13) . . . . ?
C37 Si3 O5 Si2 -140.6(11) . . . . ?
C25 Si3 O5 Si2 95.7(11) . . . . ?
O6 Si2 O5 Si3 -36.5(12) . . . . ?
O7 Si2 O5 Si3 84.8(12) . . . . ?
O1 Si2 O5 Si3 -157.2(10) . . . . ?
O7 Si2 O6 Si4 -33.0(14) . . . . ?
O1 Si2 O6 Si4 -156.1(11) . . . . ?
O5 Si2 O6 Si4 83.7(13) . . . . ?
O3 Si4 O6 Si2 -26.1(14) . . . . ?
C36 Si4 O6 Si2 91.6(12) . . . . ?
C12 Si4 O6 Si2 -143.9(12) . . . . ?
O6 Si2 O7 Si5 72.5(12) . . . . ?
O1 Si2 O7 Si5 -163.5(9) . . . . ?
O5 Si2 O7 Si5 -44.9(12) . . . . ?
O11 Si5 O7 Si2 -17.7(13) . . . . ?
C35 Si5 O7 Si2 100.3(12) . . . . ?
C26 Si5 O7 Si2 -126.1(12) . . . . ?
O3 Si4 C12 C13 166.3(9) . . . . ?
O6 Si4 C12 C13 -76.5(10) . . . . ?
C36 Si4 C12 C13 44.7(13) . . . . ?
Si4 C12 C13 C15 -177.3(14) . . . . ?
Si4 C12 C13 C14 57.5(14) . . . . ?
C29 C27 C25 Si3 71.5(17) . . . . ?
C32 C27 C25 Si3 -165.9(13) . . . . ?
O11 Si5 C26 C28 -170(2) . . . . ?
O7 Si5 C26 C28 -56(2) . . . . ?
C35 Si5 C26 C28 69(2) . . . . ?
Si5 C26 C28 C52 -140(3) . . . . ?
Si5 C26 C28 C51 94(3) . . . . ?
C49 C16 C35 Si5 74(2) . . . . ?
C50 C16 C35 Si5 -166.8(17) . . . . ?
O11 Si5 C35 C16 -65.2(14) . . . . ?
O7 Si5 C35 C16 177.8(11) . . . . ?
C26 Si5 C35 C16 52.3(16) . . . . ?
O3 Si4 C36 C48 -41.2(16) . . . . ?
O6 Si4 C36 C48 -158.3(16) . . . . ?
C12 Si4 C36 C48 80.4(17) . . . . ?
O8 Si3 C37 C42 179.7(14) . . . . ?
O5 Si3 C37 C42 -62.4(16) . . . . ?
C25 Si3 C37 C42 60.8(17) . . . . ?
Si3 C37 C42 C47 71.6(17) . . . . ?
Si3 C37 C42 C45 -168.4(18) . . . . ?
Si4 C36 C48 C43 -41(3) . . . . ?
Si4 C36 C48 C46 -170(3) . . . . ?

_refine_diff_density_max         0.573
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.070

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOH'
####################################################################### 
# 
# 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_yy39d_a
_database_code_depnum_ccdc_archive 'CCDC 1576899'
_audit_update_record             
;
2017-09-28 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_yy39d_a             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.45 eA-3
RESPONSE: This large residual density would be due to a disordered silicon atom with a very small site occupancy factor.
;
# Added during the CSD deposition process: Thursday 28 September 2017 02:15 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,5-bis(tert-butyldimethylsilyl)hexaisobutylbicyclo[3.3.3]pentasiloxane
_chemical_name_common            ?
_chemical_melting_point          393-394
_chemical_formula_moiety         'C36 H84 O8 Si7'
_chemical_formula_sum            'C36 H84 O8 Si7'
_chemical_formula_weight         841.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.4236(4)
_cell_length_b                   13.5947(3)
_cell_length_c                   21.1068(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.2450(10)
_cell_angle_gamma                90
_cell_volume                     5123.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.226
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            30476
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4518
_reflns_number_gt                4047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+13.9104P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4518
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.51797(3) 0.62192(5) 0.66683(3) 0.02369(19) Uani 1 1 d . . . . .
Si2 Si 0.5000 0.80158(7) 0.7500 0.0391(3) Uani 1 2 d S T P . .
Si3 Si 0.61556(4) 0.52993(7) 0.79347(3) 0.0434(2) Uani 1 1 d . . . . .
Si4 Si 0.60323(4) 0.64469(6) 0.56074(3) 0.0367(2) Uani 1 1 d . . . . .
O1 O 0.51733(16) 0.73187(14) 0.69233(11) 0.0589(7) Uani 1 1 d . . . . .
O2 O 0.58032(14) 0.5612(2) 0.71741(10) 0.0638(8) Uani 1 1 d . . . . .
O3 O 0.43835(13) 0.5729(2) 0.66214(10) 0.0715(9) Uani 1 1 d . . . . .
O4 O 0.53493(10) 0.62059(13) 0.59625(8) 0.0323(4) Uani 1 1 d . . . . .
C1 C 0.58626(17) 0.8723(2) 0.78590(15) 0.0469(7) Uani 1 1 d . . . . .
H1 H 0.6298 0.8291 0.7867 0.056 Uiso 1 1 calc R U . . .
H2 H 0.5890 0.9278 0.7562 0.056 Uiso 1 1 calc R U . . .
C2 C 0.59495(19) 0.9146(3) 0.85555(18) 0.0573(8) Uani 1 1 d . . . . .
H3 H 0.5935 0.8579 0.8854 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5336(2) 0.9833(3) 0.8608(2) 0.0736(11) Uani 1 1 d . . . . .
H4 H 0.5425 1.0076 0.9058 0.110 Uiso 1 1 calc R U . . .
H5 H 0.4855 0.9486 0.8490 0.110 Uiso 1 1 calc R U . . .
H6 H 0.5325 1.0390 0.8311 0.110 Uiso 1 1 calc R U . . .
C4 C 0.6711(2) 0.9641(4) 0.8792(2) 0.0814(12) Uani 1 1 d . . . . .
H7 H 0.6766 1.0154 0.8481 0.122 Uiso 1 1 calc R U . . .
H8 H 0.7108 0.9151 0.8826 0.122 Uiso 1 1 calc R U . . .
H9 H 0.6747 0.9938 0.9222 0.122 Uiso 1 1 calc R U . . .
C5 C 0.70998(19) 0.5842(2) 0.82091(15) 0.0511(8) Uani 1 1 d . . . . .
H10 H 0.7426 0.5533 0.7957 0.061 Uiso 1 1 calc R U . . .
H11 H 0.7064 0.6551 0.8097 0.061 Uiso 1 1 calc R U . . .
C6 C 0.7488(2) 0.5742(3) 0.89462(17) 0.0585(9) Uani 1 1 d . . . . .
H12 H 0.7344 0.5092 0.9100 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7232(4) 0.6534(4) 0.9337(2) 0.0968(16) Uani 1 1 d . . . . .
H13 H 0.7456 0.6426 0.9803 0.145 Uiso 1 1 calc R U . . .
H14 H 0.6685 0.6516 0.9255 0.145 Uiso 1 1 calc R U . . .
H15 H 0.7389 0.7177 0.9208 0.145 Uiso 1 1 calc R U . . .
C8 C 0.8334(3) 0.5761(5) 0.9059(3) 0.114(2) Uani 1 1 d . . . . .
H16 H 0.8488 0.6391 0.8908 0.172 Uiso 1 1 calc R U . . .
H17 H 0.8493 0.5223 0.8815 0.172 Uiso 1 1 calc R U . . .
H18 H 0.8566 0.5682 0.9526 0.172 Uiso 1 1 calc R U . . .
C9 C 0.61557(17) 0.3941(3) 0.79909(14) 0.0483(8) Uani 1 1 d . . . . .
H19 H 0.6598 0.3746 0.8339 0.058 Uiso 1 1 calc R U . . .
H20 H 0.5707 0.3745 0.8140 0.058 Uiso 1 1 calc R U . . .
C10 C 0.61641(19) 0.3328(3) 0.73835(16) 0.0556(8) Uani 1 1 d . . . . .
H21 H 0.5703 0.3504 0.7040 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6821(2) 0.3552(3) 0.7109(2) 0.0708(11) Uani 1 1 d . . . . .
H22 H 0.6810 0.4248 0.6985 0.106 Uiso 1 1 calc R U . . .
H23 H 0.6798 0.3142 0.6723 0.106 Uiso 1 1 calc R U . . .
H24 H 0.7286 0.3413 0.7439 0.106 Uiso 1 1 calc R U . . .
C12 C 0.6120(3) 0.2234(3) 0.7517(2) 0.0751(11) Uani 1 1 d . . . . .
H25 H 0.6075 0.1866 0.7109 0.113 Uiso 1 1 calc R U . . .
H26 H 0.5683 0.2102 0.7690 0.113 Uiso 1 1 calc R U . . .
H27 H 0.6575 0.2027 0.7837 0.113 Uiso 1 1 calc R U . . .
C13 C 0.68474(19) 0.6948(4) 0.62293(17) 0.0722(12) Uani 1 1 d . . . . .
H28 H 0.6712 0.7583 0.6387 0.108 Uiso 1 1 calc R U . . .
H29 H 0.7271 0.7038 0.6031 0.108 Uiso 1 1 calc R U . . .
H30 H 0.6988 0.6488 0.6596 0.108 Uiso 1 1 calc R U . . .
C14 C 0.6284(2) 0.5285(3) 0.52536(19) 0.0624(9) Uani 1 1 d . . . . .
H31 H 0.6443 0.4797 0.5602 0.094 Uiso 1 1 calc R U . . .
H32 H 0.6694 0.5409 0.5044 0.094 Uiso 1 1 calc R U . . .
H33 H 0.5848 0.5036 0.4928 0.094 Uiso 1 1 calc R U . . .
C15 C 0.56688(19) 0.7373(2) 0.49478(15) 0.0485(7) Uani 1 1 d . . . . .
C16 C 0.6312(2) 0.7671(3) 0.4634(2) 0.0731(11) Uani 1 1 d . . . . .
H34 H 0.6531 0.7080 0.4492 0.110 Uiso 1 1 calc R U . . .
H35 H 0.6697 0.8027 0.4955 0.110 Uiso 1 1 calc R U . . .
H36 H 0.6114 0.8096 0.4255 0.110 Uiso 1 1 calc R U . . .
C17 C 0.5020(2) 0.6926(3) 0.44285(17) 0.0749(12) Uani 1 1 d . . . . .
H37 H 0.4839 0.7407 0.4080 0.112 Uiso 1 1 calc R U . . .
H38 H 0.4612 0.6749 0.4630 0.112 Uiso 1 1 calc R U . . .
H39 H 0.5195 0.6336 0.4244 0.112 Uiso 1 1 calc R U . . .
C18 C 0.5392(3) 0.8292(3) 0.5244(2) 0.0781(12) Uani 1 1 d . . . . .
H40 H 0.5205 0.8777 0.4898 0.117 Uiso 1 1 calc R U . . .
H41 H 0.5807 0.8578 0.5575 0.117 Uiso 1 1 calc R U . . .
H42 H 0.4987 0.8108 0.5447 0.117 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.590(2) . ?
Si1 O3 1.592(2) . ?
Si1 O2 1.593(2) . ?
Si1 O4 1.5956(16) . ?
Si2 O1 1.635(2) 2_656 ?
Si2 O1 1.635(2) . ?
Si2 C1 1.852(3) . ?
Si2 C1 1.852(3) 2_656 ?
Si3 O3 1.632(2) 2_656 ?
Si3 O2 1.633(2) . ?
Si3 C5 1.847(4) . ?
Si3 C9 1.851(4) . ?
Si4 O4 1.6483(17) . ?
Si4 C14 1.854(3) . ?
Si4 C13 1.864(3) . ?
Si4 C15 1.874(3) . ?
O3 Si3 1.632(2) 2_656 ?
C1 C2 1.550(5) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.491(5) . ?
C2 C4 1.525(5) . ?
C2 H3 1.0000 . ?
C3 H4 0.9800 . ?
C3 H5 0.9800 . ?
C3 H6 0.9800 . ?
C4 H7 0.9800 . ?
C4 H8 0.9800 . ?
C4 H9 0.9800 . ?
C5 C6 1.550(4) . ?
C5 H10 0.9900 . ?
C5 H11 0.9900 . ?
C6 C7 1.501(6) . ?
C6 C8 1.517(6) . ?
C6 H12 1.0000 . ?
C7 H13 0.9800 . ?
C7 H14 0.9800 . ?
C7 H15 0.9800 . ?
C8 H16 0.9800 . ?
C8 H17 0.9800 . ?
C8 H18 0.9800 . ?
C9 C10 1.532(5) . ?
C9 H19 0.9900 . ?
C9 H20 0.9900 . ?
C10 C11 1.496(5) . ?
C10 C12 1.520(5) . ?
C10 H21 1.0000 . ?
C11 H22 0.9800 . ?
C11 H23 0.9800 . ?
C11 H24 0.9800 . ?
C12 H25 0.9800 . ?
C12 H26 0.9800 . ?
C12 H27 0.9800 . ?
C13 H28 0.9800 . ?
C13 H29 0.9800 . ?
C13 H30 0.9800 . ?
C14 H31 0.9800 . ?
C14 H32 0.9800 . ?
C14 H33 0.9800 . ?
C15 C17 1.534(5) . ?
C15 C18 1.540(5) . ?
C15 C16 1.547(4) . ?
C16 H34 0.9800 . ?
C16 H35 0.9800 . ?
C16 H36 0.9800 . ?
C17 H37 0.9800 . ?
C17 H38 0.9800 . ?
C17 H39 0.9800 . ?
C18 H40 0.9800 . ?
C18 H41 0.9800 . ?
C18 H42 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
O1 Si1 O3 109.35(15) . . ?
O1 Si1 O2 108.93(14) . . ?
O3 Si1 O2 109.04(16) . . ?
O1 Si1 O4 110.25(10) . . ?
O3 Si1 O4 109.05(10) . . ?
O2 Si1 O4 110.21(10) . . ?
O1 Si2 O1 109.15(15) 2_656 . ?
O1 Si2 C1 107.54(14) 2_656 . ?
O1 Si2 C1 107.47(13) . . ?
O1 Si2 C1 107.47(13) 2_656 2_656 ?
O1 Si2 C1 107.54(13) . 2_656 ?
C1 Si2 C1 117.5(2) . 2_656 ?
O3 Si3 O2 108.68(11) 2_656 . ?
O3 Si3 C5 109.66(16) 2_656 . ?
O2 Si3 C5 108.68(15) . . ?
O3 Si3 C9 108.10(15) 2_656 . ?
O2 Si3 C9 108.47(15) . . ?
C5 Si3 C9 113.17(14) . . ?
O4 Si4 C14 107.98(14) . . ?
O4 Si4 C13 108.99(13) . . ?
C14 Si4 C13 110.9(2) . . ?
O4 Si4 C15 107.34(12) . . ?
C14 Si4 C15 110.61(16) . . ?
C13 Si4 C15 110.87(18) . . ?
Si1 O1 Si2 144.70(14) . . ?
Si1 O2 Si3 147.21(14) . . ?
Si1 O3 Si3 142.73(14) . 2_656 ?
Si1 O4 Si4 140.27(12) . . ?
C2 C1 Si2 117.3(2) . . ?
C2 C1 H1 108.0 . . ?
Si2 C1 H1 108.0 . . ?
C2 C1 H2 108.0 . . ?
Si2 C1 H2 108.0 . . ?
H1 C1 H2 107.2 . . ?
C3 C2 C4 110.6(3) . . ?
C3 C2 C1 113.6(3) . . ?
C4 C2 C1 110.3(3) . . ?
C3 C2 H3 107.4 . . ?
C4 C2 H3 107.4 . . ?
C1 C2 H3 107.4 . . ?
C2 C3 H4 109.5 . . ?
C2 C3 H5 109.5 . . ?
H4 C3 H5 109.5 . . ?
C2 C3 H6 109.5 . . ?
H4 C3 H6 109.5 . . ?
H5 C3 H6 109.5 . . ?
C2 C4 H7 109.5 . . ?
C2 C4 H8 109.5 . . ?
H7 C4 H8 109.5 . . ?
C2 C4 H9 109.5 . . ?
H7 C4 H9 109.5 . . ?
H8 C4 H9 109.5 . . ?
C6 C5 Si3 116.5(2) . . ?
C6 C5 H10 108.2 . . ?
Si3 C5 H10 108.2 . . ?
C6 C5 H11 108.2 . . ?
Si3 C5 H11 108.2 . . ?
H10 C5 H11 107.3 . . ?
C7 C6 C8 110.5(4) . . ?
C7 C6 C5 111.0(3) . . ?
C8 C6 C5 111.0(3) . . ?
C7 C6 H12 108.1 . . ?
C8 C6 H12 108.1 . . ?
C5 C6 H12 108.1 . . ?
C6 C7 H13 109.5 . . ?
C6 C7 H14 109.5 . . ?
H13 C7 H14 109.5 . . ?
C6 C7 H15 109.5 . . ?
H13 C7 H15 109.5 . . ?
H14 C7 H15 109.5 . . ?
C6 C8 H16 109.5 . . ?
C6 C8 H17 109.5 . . ?
H16 C8 H17 109.5 . . ?
C6 C8 H18 109.5 . . ?
H16 C8 H18 109.5 . . ?
H17 C8 H18 109.5 . . ?
C10 C9 Si3 119.2(2) . . ?
C10 C9 H19 107.5 . . ?
Si3 C9 H19 107.5 . . ?
C10 C9 H20 107.5 . . ?
Si3 C9 H20 107.5 . . ?
H19 C9 H20 107.0 . . ?
C11 C10 C12 110.8(3) . . ?
C11 C10 C9 112.9(3) . . ?
C12 C10 C9 111.4(3) . . ?
C11 C10 H21 107.1 . . ?
C12 C10 H21 107.1 . . ?
C9 C10 H21 107.1 . . ?
C10 C11 H22 109.5 . . ?
C10 C11 H23 109.5 . . ?
H22 C11 H23 109.5 . . ?
C10 C11 H24 109.5 . . ?
H22 C11 H24 109.5 . . ?
H23 C11 H24 109.5 . . ?
C10 C12 H25 109.5 . . ?
C10 C12 H26 109.5 . . ?
H25 C12 H26 109.5 . . ?
C10 C12 H27 109.5 . . ?
H25 C12 H27 109.5 . . ?
H26 C12 H27 109.5 . . ?
Si4 C13 H28 109.5 . . ?
Si4 C13 H29 109.5 . . ?
H28 C13 H29 109.5 . . ?
Si4 C13 H30 109.5 . . ?
H28 C13 H30 109.5 . . ?
H29 C13 H30 109.5 . . ?
Si4 C14 H31 109.5 . . ?
Si4 C14 H32 109.5 . . ?
H31 C14 H32 109.5 . . ?
Si4 C14 H33 109.5 . . ?
H31 C14 H33 109.5 . . ?
H32 C14 H33 109.5 . . ?
C17 C15 C18 109.5(3) . . ?
C17 C15 C16 110.0(3) . . ?
C18 C15 C16 109.0(3) . . ?
C17 C15 Si4 109.8(2) . . ?
C18 C15 Si4 109.7(2) . . ?
C16 C15 Si4 108.9(2) . . ?
C15 C16 H34 109.5 . . ?
C15 C16 H35 109.5 . . ?
H34 C16 H35 109.5 . . ?
C15 C16 H36 109.5 . . ?
H34 C16 H36 109.5 . . ?
H35 C16 H36 109.5 . . ?
C15 C17 H37 109.5 . . ?
C15 C17 H38 109.5 . . ?
H37 C17 H38 109.5 . . ?
C15 C17 H39 109.5 . . ?
H37 C17 H39 109.5 . . ?
H38 C17 H39 109.5 . . ?
C15 C18 H40 109.5 . . ?
C15 C18 H41 109.5 . . ?
H40 C18 H41 109.5 . . ?
C15 C18 H42 109.5 . . ?
H40 C18 H42 109.5 . . ?
H41 C18 H42 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
O3 Si1 O1 Si2 53.1(4) . . . . ?
O2 Si1 O1 Si2 -66.0(4) . . . . ?
O4 Si1 O1 Si2 173.0(3) . . . . ?
O1 Si2 O1 Si1 7.2(3) 2_656 . . . ?
C1 Si2 O1 Si1 123.5(3) . . . . ?
C1 Si2 O1 Si1 -109.1(3) 2_656 . . . ?
O1 Si1 O2 Si3 50.4(4) . . . . ?
O3 Si1 O2 Si3 -68.8(4) . . . . ?
O4 Si1 O2 Si3 171.5(3) . . . . ?
O3 Si3 O2 Si1 6.0(4) 2_656 . . . ?
C5 Si3 O2 Si1 -113.2(4) . . . . ?
C9 Si3 O2 Si1 123.4(4) . . . . ?
O1 Si1 O3 Si3 -71.9(4) . . . 2_656 ?
O2 Si1 O3 Si3 47.1(4) . . . 2_656 ?
O4 Si1 O3 Si3 167.5(3) . . . 2_656 ?
O1 Si1 O4 Si4 67.5(2) . . . . ?
O3 Si1 O4 Si4 -172.4(2) . . . . ?
O2 Si1 O4 Si4 -52.7(2) . . . . ?
C14 Si4 O4 Si1 116.8(2) . . . . ?
C13 Si4 O4 Si1 -3.8(3) . . . . ?
C15 Si4 O4 Si1 -123.9(2) . . . . ?
O1 Si2 C1 C2 -41.4(3) 2_656 . . . ?
O1 Si2 C1 C2 -158.8(2) . . . . ?
C1 Si2 C1 C2 79.9(2) 2_656 . . . ?
Si2 C1 C2 C3 -59.2(4) . . . . ?
Si2 C1 C2 C4 176.1(3) . . . . ?
O3 Si3 C5 C6 53.7(3) 2_656 . . . ?
O2 Si3 C5 C6 172.3(2) . . . . ?
C9 Si3 C5 C6 -67.1(3) . . . . ?
Si3 C5 C6 C7 -83.1(4) . . . . ?
Si3 C5 C6 C8 153.5(4) . . . . ?
O3 Si3 C9 C10 142.3(2) 2_656 . . . ?
O2 Si3 C9 C10 24.6(3) . . . . ?
C5 Si3 C9 C10 -96.1(3) . . . . ?
Si3 C9 C10 C11 57.6(4) . . . . ?
Si3 C9 C10 C12 -176.9(3) . . . . ?
O4 Si4 C15 C17 -63.4(3) . . . . ?
C14 Si4 C15 C17 54.2(3) . . . . ?
C13 Si4 C15 C17 177.6(3) . . . . ?
O4 Si4 C15 C18 57.0(3) . . . . ?
C14 Si4 C15 C18 174.5(3) . . . . ?
C13 Si4 C15 C18 -62.0(3) . . . . ?
O4 Si4 C15 C16 176.2(2) . . . . ?
C14 Si4 C15 C16 -66.2(3) . . . . ?
C13 Si4 C15 C16 57.2(3) . . . . ?

_refine_diff_density_max         1.446
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.060


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOH'
####################################################################### 
# 
# 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_yy39b_a
_database_code_depnum_ccdc_archive 'CCDC 1576829'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,5-bis(t-butyldimethylsiloxy)hexaisobutylbicyclo[3.3.3]pentasiloxane
_chemical_name_common            ?
_chemical_melting_point          393-394
_chemical_formula_moiety         'C36 H84 O8 Si7'
_chemical_formula_sum            'C36 H84 O8 Si7'
_chemical_formula_weight         841.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.2557(12)
_cell_length_b                   13.4289(9)
_cell_length_c                   21.0576(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.5550(10)
_cell_angle_gamma                90
_cell_volume                     4996.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.57

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.232
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6704
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            36402
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5751
_reflns_number_gt                5235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²+6.2335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5751
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.48268(2) 0.38361(2) 0.33362(2) 0.01188(8) Uani 1 1 d . . . . .
Si2 Si 0.5000 0.20118(4) 0.2500 0.02296(12) Uani 1 2 d S T P . .
Si3 Si 0.61755(2) 0.47620(3) 0.29393(2) 0.02729(10) Uani 1 1 d . . . . .
Si4 Si 0.39653(2) 0.36069(2) 0.43975(2) 0.01465(8) Uani 1 1 d . . . . .
O1 O 0.48152(8) 0.27167(7) 0.30754(5) 0.0380(3) Uani 1 1 d . . . . .
O2 O 0.56424(7) 0.43142(12) 0.33906(5) 0.0495(4) Uani 1 1 d . . . . .
O3 O 0.42001(7) 0.44673(10) 0.28278(5) 0.0424(3) Uani 1 1 d . . . . .
O4 O 0.46588(5) 0.38528(6) 0.40468(4) 0.01612(17) Uani 1 1 d . . . . .
C1 C 0.41257(8) 0.12936(11) 0.21274(7) 0.0256(3) Uani 1 1 d . . . . .
H1 H 0.4105 0.0717 0.2415 0.031 Uiso 1 1 calc R U . . .
H2 H 0.3685 0.1722 0.2129 0.031 Uiso 1 1 calc R U . . .
C2 C 0.40332(8) 0.09017(10) 0.14245(7) 0.0253(3) Uani 1 1 d . . . . .
H3 H 0.4049 0.1486 0.1134 0.030 Uiso 1 1 calc R U . . .
C3 C 0.46702(8) 0.01962(11) 0.13780(7) 0.0305(3) Uani 1 1 d . . . . .
H4 H 0.4684 -0.0365 0.1678 0.046 Uiso 1 1 calc R U . . .
H5 H 0.5154 0.0552 0.1498 0.046 Uiso 1 1 calc R U . . .
H6 H 0.4583 -0.0053 0.0928 0.046 Uiso 1 1 calc R U . . .
C4 C 0.32686(9) 0.03890(13) 0.11747(8) 0.0376(4) Uani 1 1 d . . . . .
H7 H 0.3217 0.0159 0.0724 0.056 Uiso 1 1 calc R U . . .
H8 H 0.2862 0.0861 0.1183 0.056 Uiso 1 1 calc R U . . .
H9 H 0.3236 -0.0182 0.1456 0.056 Uiso 1 1 calc R U . . .
C5 C 0.61911(8) 0.61465(12) 0.30119(6) 0.0280(3) Uani 1 1 d . . . . .
H10 H 0.5762 0.6349 0.3192 0.034 Uiso 1 1 calc R U . . .
H11 H 0.6662 0.6337 0.3338 0.034 Uiso 1 1 calc R U . . .
C6 C 0.61474(8) 0.67536(11) 0.23853(7) 0.0278(3) Uani 1 1 d . . . . .
H12 H 0.5673 0.6558 0.2055 0.033 Uiso 1 1 calc R U . . .
C7 C 0.61035(10) 0.78680(13) 0.25168(8) 0.0411(4) Uani 1 1 d . . . . .
H13 H 0.6579 0.8089 0.2814 0.062 Uiso 1 1 calc R U . . .
H14 H 0.5684 0.7996 0.2719 0.062 Uiso 1 1 calc R U . . .
H15 H 0.6019 0.8234 0.2102 0.062 Uiso 1 1 calc R U . . .
C8 C 0.68122(9) 0.65347(12) 0.20921(8) 0.0338(3) Uani 1 1 d . . . . .
H16 H 0.6762 0.6929 0.1692 0.051 Uiso 1 1 calc R U . . .
H17 H 0.6816 0.5825 0.1986 0.051 Uiso 1 1 calc R U . . .
H18 H 0.7286 0.6710 0.2410 0.051 Uiso 1 1 calc R U . . .
C9 C 0.71337(9) 0.42093(11) 0.32042(7) 0.0291(3) Uani 1 1 d . . . . .
H19 H 0.7099 0.3497 0.3079 0.035 Uiso 1 1 calc R U . . .
H20 H 0.7463 0.4539 0.2958 0.035 Uiso 1 1 calc R U . . .
C10 C 0.75215(9) 0.42854(11) 0.39463(7) 0.0302(3) Uani 1 1 d . . . . .
H21 H 0.7371 0.4934 0.4109 0.036 Uiso 1 1 calc R U . . .
C11 C 0.72590(12) 0.34509(13) 0.43289(8) 0.0434(4) Uani 1 1 d . . . . .
H22 H 0.7405 0.2806 0.4180 0.065 Uiso 1 1 calc R U . . .
H23 H 0.6707 0.3478 0.4254 0.065 Uiso 1 1 calc R U . . .
H24 H 0.7496 0.3532 0.4798 0.065 Uiso 1 1 calc R U . . .
C12 C 0.83809(11) 0.42729(16) 0.40755(10) 0.0492(4) Uani 1 1 d . . . . .
H25 H 0.8608 0.4355 0.4546 0.074 Uiso 1 1 calc R U . . .
H26 H 0.8544 0.4819 0.3834 0.074 Uiso 1 1 calc R U . . .
H27 H 0.8544 0.3636 0.3929 0.074 Uiso 1 1 calc R U . . .
C13 C 0.37221(8) 0.47799(10) 0.47639(7) 0.0262(3) Uani 1 1 d . . . . .
H28 H 0.4168 0.5026 0.5089 0.039 Uiso 1 1 calc R U . . .
H29 H 0.3313 0.4653 0.4978 0.039 Uiso 1 1 calc R U . . .
H30 H 0.3557 0.5280 0.4418 0.039 Uiso 1 1 calc R U . . .
C14 C 0.31373(8) 0.31389(12) 0.37587(7) 0.0290(3) Uani 1 1 d . . . . .
H31 H 0.2987 0.3638 0.3411 0.044 Uiso 1 1 calc R U . . .
H32 H 0.2715 0.3013 0.3957 0.044 Uiso 1 1 calc R U . . .
H33 H 0.3275 0.2519 0.3572 0.044 Uiso 1 1 calc R U . . .
C15 C 0.43157(7) 0.26319(9) 0.50451(6) 0.0198(2) Uani 1 1 d . . . . .
C16 C 0.49712(8) 0.30443(12) 0.55865(7) 0.0315(3) Uani 1 1 d . . . . .
H34 H 0.5141 0.2535 0.5925 0.047 Uiso 1 1 calc R U . . .
H35 H 0.4800 0.3634 0.5783 0.047 Uiso 1 1 calc R U . . .
H36 H 0.5392 0.3227 0.5398 0.047 Uiso 1 1 calc R U . . .
C17 C 0.45954(10) 0.17209(11) 0.47357(8) 0.0344(3) Uani 1 1 d . . . . .
H37 H 0.5005 0.1921 0.4538 0.052 Uiso 1 1 calc R U . . .
H38 H 0.4177 0.1441 0.4397 0.052 Uiso 1 1 calc R U . . .
H39 H 0.4784 0.1218 0.5075 0.052 Uiso 1 1 calc R U . . .
C18 C 0.36663(9) 0.23208(12) 0.53484(7) 0.0309(3) Uani 1 1 d . . . . .
H40 H 0.3857 0.1850 0.5707 0.046 Uiso 1 1 calc R U . . .
H41 H 0.3264 0.2004 0.5012 0.046 Uiso 1 1 calc R U . . .
H42 H 0.3464 0.2911 0.5519 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.5986(10) . ?
Si1 O2 1.5989(10) . ?
Si1 O3 1.5995(10) . ?
Si1 O4 1.6013(8) . ?
Si2 O1 1.6380(10) 2_655 ?
Si2 O1 1.6381(10) . ?
Si2 C1 1.8610(15) 2_655 ?
Si2 C1 1.8611(15) . ?
Si3 O2 1.6361(10) . ?
Si3 O3 1.6369(10) 2_655 ?
Si3 C9 1.8524(17) . ?
Si3 C5 1.8650(16) . ?
Si4 O4 1.6514(8) . ?
Si4 C13 1.8563(14) . ?
Si4 C14 1.8620(13) . ?
Si4 C15 1.8828(13) . ?
O3 Si3 1.6368(10) 2_655 ?
C1 C2 1.5398(19) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.5221(19) . ?
C2 C4 1.526(2) . ?
C2 H3 1.0000 . ?
C3 H4 0.9800 . ?
C3 H5 0.9800 . ?
C3 H6 0.9800 . ?
C4 H7 0.9800 . ?
C4 H8 0.9800 . ?
C4 H9 0.9800 . ?
C5 C6 1.536(2) . ?
C5 H10 0.9900 . ?
C5 H11 0.9900 . ?
C6 C8 1.5222(19) . ?
C6 C7 1.528(2) . ?
C6 H12 1.0000 . ?
C7 H13 0.9800 . ?
C7 H14 0.9800 . ?
C7 H15 0.9800 . ?
C8 H16 0.9800 . ?
C8 H17 0.9800 . ?
C8 H18 0.9800 . ?
C9 C10 1.549(2) . ?
C9 H19 0.9900 . ?
C9 H20 0.9900 . ?
C10 C12 1.524(2) . ?
C10 C11 1.526(2) . ?
C10 H21 1.0000 . ?
C11 H22 0.9800 . ?
C11 H23 0.9800 . ?
C11 H24 0.9800 . ?
C12 H25 0.9800 . ?
C12 H26 0.9800 . ?
C12 H27 0.9800 . ?
C13 H28 0.9800 . ?
C13 H29 0.9800 . ?
C13 H30 0.9800 . ?
C14 H31 0.9800 . ?
C14 H32 0.9800 . ?
C14 H33 0.9800 . ?
C15 C17 1.5327(19) . ?
C15 C16 1.5338(19) . ?
C15 C18 1.5390(17) . ?
C16 H34 0.9800 . ?
C16 H35 0.9800 . ?
C16 H36 0.9800 . ?
C17 H37 0.9800 . ?
C17 H38 0.9800 . ?
C17 H39 0.9800 . ?
C18 H40 0.9800 . ?
C18 H41 0.9800 . ?
C18 H42 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
O1 Si1 O2 109.50(7) . . ?
O1 Si1 O3 108.84(7) . . ?
O2 Si1 O3 109.37(8) . . ?
O1 Si1 O4 110.19(5) . . ?
O2 Si1 O4 108.72(5) . . ?
O3 Si1 O4 110.20(5) . . ?
O1 Si2 O1 109.39(7) 2_655 . ?
O1 Si2 C1 107.28(6) 2_655 2_655 ?
O1 Si2 C1 107.57(6) . 2_655 ?
O1 Si2 C1 107.57(6) 2_655 . ?
O1 Si2 C1 107.28(6) . . ?
C1 Si2 C1 117.58(9) 2_655 . ?
O2 Si3 O3 108.75(5) . 2_655 ?
O2 Si3 C9 109.42(7) . . ?
O3 Si3 C9 109.26(7) 2_655 . ?
O2 Si3 C5 108.53(7) . . ?
O3 Si3 C5 108.41(7) 2_655 . ?
C9 Si3 C5 112.39(6) . . ?
O4 Si4 C13 107.85(6) . . ?
O4 Si4 C14 108.59(5) . . ?
C13 Si4 C14 110.55(7) . . ?
O4 Si4 C15 107.69(5) . . ?
C13 Si4 C15 111.24(6) . . ?
C14 Si4 C15 110.79(6) . . ?
Si1 O1 Si2 144.11(7) . . ?
Si1 O2 Si3 141.74(7) . . ?
Si1 O3 Si3 147.19(7) . 2_655 ?
Si1 O4 Si4 139.77(6) . . ?
C2 C1 Si2 117.24(9) . . ?
C2 C1 H1 108.0 . . ?
Si2 C1 H1 108.0 . . ?
C2 C1 H2 108.0 . . ?
Si2 C1 H2 108.0 . . ?
H1 C1 H2 107.2 . . ?
C3 C2 C4 110.14(12) . . ?
C3 C2 C1 111.93(11) . . ?
C4 C2 C1 110.81(12) . . ?
C3 C2 H3 107.9 . . ?
C4 C2 H3 107.9 . . ?
C1 C2 H3 107.9 . . ?
C2 C3 H4 109.5 . . ?
C2 C3 H5 109.5 . . ?
H4 C3 H5 109.5 . . ?
C2 C3 H6 109.5 . . ?
H4 C3 H6 109.5 . . ?
H5 C3 H6 109.5 . . ?
C2 C4 H7 109.5 . . ?
C2 C4 H8 109.5 . . ?
H7 C4 H8 109.5 . . ?
C2 C4 H9 109.5 . . ?
H7 C4 H9 109.5 . . ?
H8 C4 H9 109.5 . . ?
C6 C5 Si3 117.54(9) . . ?
C6 C5 H10 107.9 . . ?
Si3 C5 H10 107.9 . . ?
C6 C5 H11 107.9 . . ?
Si3 C5 H11 107.9 . . ?
H10 C5 H11 107.2 . . ?
C8 C6 C7 110.26(13) . . ?
C8 C6 C5 111.80(12) . . ?
C7 C6 C5 110.98(12) . . ?
C8 C6 H12 107.9 . . ?
C7 C6 H12 107.9 . . ?
C5 C6 H12 107.9 . . ?
C6 C7 H13 109.5 . . ?
C6 C7 H14 109.5 . . ?
H13 C7 H14 109.5 . . ?
C6 C7 H15 109.5 . . ?
H13 C7 H15 109.5 . . ?
H14 C7 H15 109.5 . . ?
C6 C8 H16 109.5 . . ?
C6 C8 H17 109.5 . . ?
H16 C8 H17 109.5 . . ?
C6 C8 H18 109.5 . . ?
H16 C8 H18 109.5 . . ?
H17 C8 H18 109.5 . . ?
C10 C9 Si3 115.78(10) . . ?
C10 C9 H19 108.3 . . ?
Si3 C9 H19 108.3 . . ?
C10 C9 H20 108.3 . . ?
Si3 C9 H20 108.3 . . ?
H19 C9 H20 107.4 . . ?
C12 C10 C11 110.09(15) . . ?
C12 C10 C9 111.62(13) . . ?
C11 C10 C9 111.09(13) . . ?
C12 C10 H21 108.0 . . ?
C11 C10 H21 108.0 . . ?
C9 C10 H21 108.0 . . ?
C10 C11 H22 109.5 . . ?
C10 C11 H23 109.5 . . ?
H22 C11 H23 109.5 . . ?
C10 C11 H24 109.5 . . ?
H22 C11 H24 109.5 . . ?
H23 C11 H24 109.5 . . ?
C10 C12 H25 109.5 . . ?
C10 C12 H26 109.5 . . ?
H25 C12 H26 109.5 . . ?
C10 C12 H27 109.5 . . ?
H25 C12 H27 109.5 . . ?
H26 C12 H27 109.5 . . ?
Si4 C13 H28 109.5 . . ?
Si4 C13 H29 109.5 . . ?
H28 C13 H29 109.5 . . ?
Si4 C13 H30 109.5 . . ?
H28 C13 H30 109.5 . . ?
H29 C13 H30 109.5 . . ?
Si4 C14 H31 109.5 . . ?
Si4 C14 H32 109.5 . . ?
H31 C14 H32 109.5 . . ?
Si4 C14 H33 109.5 . . ?
H31 C14 H33 109.5 . . ?
H32 C14 H33 109.5 . . ?
C17 C15 C16 108.85(12) . . ?
C17 C15 C18 109.47(12) . . ?
C16 C15 C18 109.15(11) . . ?
C17 C15 Si4 109.63(9) . . ?
C16 C15 Si4 110.30(9) . . ?
C18 C15 Si4 109.42(9) . . ?
C15 C16 H34 109.5 . . ?
C15 C16 H35 109.5 . . ?
H34 C16 H35 109.5 . . ?
C15 C16 H36 109.5 . . ?
H34 C16 H36 109.5 . . ?
H35 C16 H36 109.5 . . ?
C15 C17 H37 109.5 . . ?
C15 C17 H38 109.5 . . ?
H37 C17 H38 109.5 . . ?
C15 C17 H39 109.5 . . ?
H37 C17 H39 109.5 . . ?
H38 C17 H39 109.5 . . ?
C15 C18 H40 109.5 . . ?
C15 C18 H41 109.5 . . ?
H40 C18 H41 109.5 . . ?
C15 C18 H42 109.5 . . ?
H40 C18 H42 109.5 . . ?
H41 C18 H42 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
O2 Si1 O1 Si2 -51.17(17) . . . . ?
O3 Si1 O1 Si2 68.35(17) . . . . ?
O4 Si1 O1 Si2 -170.71(14) . . . . ?
O1 Si2 O1 Si1 -9.38(12) 2_655 . . . ?
C1 Si2 O1 Si1 106.84(15) 2_655 . . . ?
C1 Si2 O1 Si1 -125.78(15) . . . . ?
O1 Si1 O2 Si3 74.33(18) . . . . ?
O3 Si1 O2 Si3 -44.85(19) . . . . ?
O4 Si1 O2 Si3 -165.23(15) . . . . ?
O3 Si3 O2 Si1 -12.8(2) 2_655 . . . ?
C9 Si3 O2 Si1 -132.09(17) . . . . ?
C5 Si3 O2 Si1 104.94(17) . . . . ?
O1 Si1 O3 Si3 -47.1(2) . . . 2_655 ?
O2 Si1 O3 Si3 72.5(2) . . . 2_655 ?
O4 Si1 O3 Si3 -168.02(17) . . . 2_655 ?
O1 Si1 O4 Si4 -66.34(11) . . . . ?
O2 Si1 O4 Si4 173.65(10) . . . . ?
O3 Si1 O4 Si4 53.79(11) . . . . ?
C13 Si4 O4 Si1 -117.96(9) . . . . ?
C14 Si4 O4 Si1 1.87(11) . . . . ?
C15 Si4 O4 Si1 121.89(9) . . . . ?
O1 Si2 C1 C2 39.04(12) 2_655 . . . ?
O1 Si2 C1 C2 156.63(10) . . . . ?
C1 Si2 C1 C2 -82.09(10) 2_655 . . . ?
Si2 C1 C2 C3 60.24(14) . . . . ?
Si2 C1 C2 C4 -176.38(10) . . . . ?
O2 Si3 C5 C6 -139.27(10) . . . . ?
O3 Si3 C5 C6 -21.30(12) 2_655 . . . ?
C9 Si3 C5 C6 99.58(11) . . . . ?
Si3 C5 C6 C8 -60.92(14) . . . . ?
Si3 C5 C6 C7 175.53(10) . . . . ?
O2 Si3 C9 C10 -52.35(12) . . . . ?
O3 Si3 C9 C10 -171.31(10) 2_655 . . . ?
C5 Si3 C9 C10 68.30(12) . . . . ?
Si3 C9 C10 C12 -153.63(12) . . . . ?
Si3 C9 C10 C11 83.07(14) . . . . ?
O4 Si4 C15 C17 -55.57(11) . . . . ?
C13 Si4 C15 C17 -173.55(10) . . . . ?
C14 Si4 C15 C17 63.05(11) . . . . ?
O4 Si4 C15 C16 64.28(10) . . . . ?
C13 Si4 C15 C16 -53.70(11) . . . . ?
C14 Si4 C15 C16 -177.10(9) . . . . ?
O4 Si4 C15 C18 -175.64(9) . . . . ?
C13 Si4 C15 C18 66.38(11) . . . . ?
C14 Si4 C15 C18 -57.02(11) . . . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOH'
####################################################################### 
# 
# 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_yy39c_a
_database_code_depnum_ccdc_archive 'CCDC 1576830'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2017-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,5-bis(t-butyldimethylsiloxy)hexaisobutylbicyclo[3.3.3]pentasiloxane
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H42 O4 Si3.50'
_chemical_formula_sum            'C18 H42 O4 Si3.50'
_chemical_formula_weight         420.83

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.0349(5)
_cell_length_b                   13.7423(3)
_cell_length_c                   21.0422(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.8890(10)
_cell_angle_gamma                90
_cell_volume                     5343.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8203
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      22.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            32950
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.847
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4920
_reflns_number_gt                3476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1075P)²+7.2071P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4920
_refine_ls_number_parameters     306
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2335
_refine_ls_wR_factor_gt          0.1945
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.48183(5) 0.35961(7) 0.33301(4) 0.0681(3) Uani 1 1 d . . . . .
Si2 Si 0.61114(6) 0.45016(10) 0.29285(5) 0.0924(4) Uani 1 1 d . . . . .
Si3 Si 0.5000 0.18265(12) 0.2500 0.0979(6) Uani 1 2 d S T P . .
O1 O 0.4873(2) 0.2518(2) 0.30970(15) 0.1192(12) Uani 1 1 d . . . . .
O2 O 0.55615(18) 0.4121(3) 0.33634(14) 0.1254(13) Uani 1 1 d . . . . .
O3 O 0.41937(17) 0.4125(3) 0.28213(13) 0.1189(12) Uani 1 1 d . . . . .
C1 C 0.6105(2) 0.5835(4) 0.2956(2) 0.1025(13) Uani 1 1 d . . . . .
H1 H 0.5636 0.6029 0.3033 0.123 Uiso 1 1 calc R U . . .
H2 H 0.6474 0.6030 0.3345 0.123 Uiso 1 1 calc R U . . .
C2 C 0.6224(5) 0.6450(5) 0.2391(4) 0.170(3) Uani 1 1 d . . . . .
H3 H 0.5788 0.6315 0.2037 0.204 Uiso 1 1 calc R U . . .
C3 C 0.7013(3) 0.3952(4) 0.3228(2) 0.1140(15) Uani 1 1 d . . . . .
H4 H 0.6964 0.3245 0.3174 0.137 Uiso 1 1 calc R U . . .
H5 H 0.7324 0.4178 0.2948 0.137 Uiso 1 1 calc R U . . .
C4 C 0.7400(4) 0.4163(6) 0.3942(3) 0.148(2) Uani 1 1 d . . . . .
H6 H 0.7343 0.4862 0.4032 0.178 Uiso 1 1 calc R U . . .
C5 C 0.6786(6) 0.6220(6) 0.2109(5) 0.209(4) Uani 1 1 d . . . . .
H7 H 0.7241 0.6264 0.2436 0.314 Uiso 1 1 calc R U . . .
H8 H 0.6791 0.6672 0.1756 0.314 Uiso 1 1 calc R U . . .
H9 H 0.6722 0.5563 0.1937 0.314 Uiso 1 1 calc R U . . .
C6 C 0.6160(6) 0.7529(6) 0.2521(5) 0.228(5) Uani 1 1 d . . . . .
H10 H 0.6559 0.7729 0.2876 0.342 Uiso 1 1 calc R U . . .
H11 H 0.5706 0.7653 0.2640 0.342 Uiso 1 1 calc R U . . .
H12 H 0.6172 0.7895 0.2129 0.342 Uiso 1 1 calc R U . . .
C7 C 0.4151(3) 0.1139(4) 0.2187(3) 0.1248(17) Uani 1 1 d . . . . .
H13 H 0.4106 0.0667 0.2524 0.150 Uiso 1 1 calc R U . . .
H14 H 0.3748 0.1599 0.2145 0.150 Uiso 1 1 calc R U . . .
C8 C 0.8200(5) 0.3937(10) 0.4049(5) 0.273(7) Uani 1 1 d . . . . .
H15 H 0.8458 0.4184 0.4472 0.410 Uiso 1 1 calc R U . . .
H16 H 0.8387 0.4245 0.3708 0.410 Uiso 1 1 calc R U . . .
H17 H 0.8268 0.3239 0.4034 0.410 Uiso 1 1 calc R U . . .
C9 C 0.4042(4) 0.0599(7) 0.1552(6) 0.210(5) Uani 1 1 d . . . . .
H18 H 0.3981 0.1142 0.1234 0.252 Uiso 1 1 calc R U . . .
C10 C 0.3320(5) 0.0135(9) 0.1369(7) 0.288(7) Uani 1 1 d . . . . .
H19 H 0.3286 -0.0263 0.0982 0.433 Uiso 1 1 calc R U . . .
H20 H 0.2949 0.0635 0.1278 0.433 Uiso 1 1 calc R U . . .
H21 H 0.3253 -0.0269 0.1727 0.433 Uiso 1 1 calc R U . . .
C11 C 0.7092(6) 0.3574(8) 0.4405(4) 0.246(5) Uani 1 1 d . . . . .
H22 H 0.6595 0.3770 0.4371 0.369 Uiso 1 1 calc R U . . .
H23 H 0.7374 0.3680 0.4848 0.369 Uiso 1 1 calc R U . . .
H24 H 0.7106 0.2890 0.4295 0.369 Uiso 1 1 calc R U . . .
C12 C 0.4577(7) 0.0066(10) 0.1380(7) 0.312(9) Uani 1 1 d . . . . .
H25 H 0.4682 -0.0506 0.1656 0.468 Uiso 1 1 calc R U . . .
H26 H 0.5011 0.0460 0.1436 0.468 Uiso 1 1 calc R U . . .
H27 H 0.4418 -0.0132 0.0926 0.468 Uiso 1 1 calc R U . . .
O4 O 0.46515(15) 0.3607(2) 0.40334(11) 0.0889(8) Uani 1 1 d . . . . .
Si4A Si 0.39958(19) 0.3343(2) 0.44040(16) 0.0944(12) Uani 0.579(7) 1 d . U P A
1
C13A C 0.3189(7) 0.2863(14) 0.3842(9) 0.170(6) Uani 0.579(7) 1 d . . P A 1
H37 H 0.2824 0.2721 0.4081 0.255 Uiso 0.579(7) 1 calc R U P A 1
H38 H 0.3002 0.3341 0.3505 0.255 Uiso 0.579(7) 1 calc R U P A 1
H39 H 0.3311 0.2271 0.3642 0.255 Uiso 0.579(7) 1 calc R U P A 1
C14A C 0.3471(15) 0.427(2) 0.4530(16) 0.295(18) Uani 0.579(7) 1 d . U P A 1
H14A H 0.3762 0.4735 0.4830 0.442 Uiso 0.579(7) 1 calc R U P A 1
H14B H 0.3087 0.4027 0.4716 0.442 Uiso 0.579(7) 1 calc R U P A 1
H14C H 0.3263 0.4592 0.4117 0.442 Uiso 0.579(7) 1 calc R U P A 1
C15A C 0.4419(7) 0.2591(9) 0.5103(5) 0.136(4) Uani 0.579(7) 1 d . U P A 1
C16A C 0.4947(15) 0.347(3) 0.5491(9) 0.33(2) Uani 0.579(7) 1 d D . P A 1
H34 H 0.4651 0.3974 0.5618 0.497 Uiso 0.579(7) 1 calc R U P A 1
H35 H 0.5274 0.3205 0.5879 0.497 Uiso 0.579(7) 1 calc R U P A 1
H36 H 0.5225 0.3743 0.5203 0.497 Uiso 0.579(7) 1 calc R U P A 1
C17A C 0.4878(16) 0.1758(19) 0.4889(15) 0.280(18) Uani 0.579(7) 1 d D U P A 1
H28 H 0.5212 0.2037 0.4657 0.420 Uiso 0.579(7) 1 calc R U P A 1
H29 H 0.5147 0.1416 0.5274 0.420 Uiso 0.579(7) 1 calc R U P A 1
H30 H 0.4558 0.1306 0.4605 0.420 Uiso 0.579(7) 1 calc R U P A 1
C18A C 0.3833(10) 0.2323(17) 0.5491(7) 0.172(7) Uani 0.579(7) 1 d . U P A 1
H18A H 0.4054 0.1928 0.5869 0.258 Uiso 0.579(7) 1 calc R U P A 1
H18B H 0.3443 0.1962 0.5208 0.258 Uiso 0.579(7) 1 calc R U P A 1
H18C H 0.3641 0.2915 0.5637 0.258 Uiso 0.579(7) 1 calc R U P A 1
Si4B Si 0.4443(4) 0.3263(5) 0.4696(2) 0.149(2) Uani 0.421(7) 1 d . U P A 2
C13B C 0.5123(17) 0.307(3) 0.5442(13) 0.25(2) Uani 0.421(7) 1 d . . P A 2
H13D H 0.5561 0.2820 0.5339 0.377 Uiso 0.421(7) 1 calc R U P A 2
H13E H 0.4948 0.2594 0.5711 0.377 Uiso 0.421(7) 1 calc R U P A 2
H13F H 0.5228 0.3674 0.5679 0.377 Uiso 0.421(7) 1 calc R U P A 2
C14B C 0.3818(19) 0.453(2) 0.4822(15) 0.201(15) Uani 0.421(7) 1 d . U P A 2
H14D H 0.4051 0.4857 0.5225 0.301 Uiso 0.421(7) 1 calc R U P A 2
H14E H 0.3335 0.4328 0.4843 0.301 Uiso 0.421(7) 1 calc R U P A 2
H14F H 0.3787 0.4967 0.4455 0.301 Uiso 0.421(7) 1 calc R U P A 2
C15B C 0.3764(11) 0.2408(17) 0.4544(9) 0.189(8) Uani 0.421(7) 1 d D U P A 2
C16B C 0.3386(17) 0.213(2) 0.3891(12) 0.229(15) Uani 0.421(7) 1 d D U P A 2
H40 H 0.3677 0.2304 0.3587 0.343 Uiso 0.421(7) 1 calc R U P A 2
H41 H 0.3298 0.1438 0.3875 0.343 Uiso 0.421(7) 1 calc R U P A 2
H42 H 0.2927 0.2477 0.3771 0.343 Uiso 0.421(7) 1 calc R U P A 2
C17B C 0.438(2) 0.1566(17) 0.4637(19) 0.28(2) Uani 0.421(7) 1 d D U P A 2
H31 H 0.4708 0.1626 0.5067 0.427 Uiso 0.421(7) 1 calc R U P A 2
H32 H 0.4153 0.0931 0.4596 0.427 Uiso 0.421(7) 1 calc R U P A 2
H33 H 0.4653 0.1639 0.4304 0.427 Uiso 0.421(7) 1 calc R U P A 2
C18B C 0.3424(15) 0.222(3) 0.5122(10) 0.213(13) Uani 0.421(7) 1 d D U P A 2
H18D H 0.3012 0.2650 0.5091 0.320 Uiso 0.421(7) 1 calc R U P A 2
H18E H 0.3779 0.2345 0.5529 0.320 Uiso 0.421(7) 1 calc R U P A 2
H18F H 0.3264 0.1550 0.5113 0.320 Uiso 0.421(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.572(3) . ?
Si1 O3 1.574(3) . ?
Si1 O2 1.575(3) . ?
Si1 O4 1.586(2) . ?
Si2 O3 1.629(3) 2_655 ?
Si2 O2 1.633(3) . ?
Si2 C1 1.834(5) . ?
Si2 C3 1.842(5) . ?
Si3 O1 1.639(3) 2_655 ?
Si3 O1 1.639(3) . ?
Si3 C7 1.852(6) 2_655 ?
Si3 C7 1.852(6) . ?
O3 Si2 1.629(3) 2_655 ?
C1 C2 1.520(8) . ?
C1 H1 0.9800 . ?
C1 H2 0.9800 . ?
C2 C5 1.379(9) . ?
C2 C6 1.518(10) . ?
C2 H3 0.9900 . ?
C3 C4 1.533(8) . ?
C3 H4 0.9800 . ?
C3 H5 0.9800 . ?
C4 C11 1.491(12) . ?
C4 C8 1.517(10) . ?
C4 H6 0.9900 . ?
C5 H7 0.9700 . ?
C5 H8 0.9700 . ?
C5 H9 0.9700 . ?
C6 H10 0.9700 . ?
C6 H11 0.9700 . ?
C6 H12 0.9700 . ?
C7 C9 1.499(11) . ?
C7 H13 0.9800 . ?
C7 H14 0.9800 . ?
C8 H15 0.9700 . ?
C8 H16 0.9700 . ?
C8 H17 0.9700 . ?
C9 C12 1.372(13) . ?
C9 C10 1.479(11) . ?
C9 H18 0.9900 . ?
C10 H19 0.9700 . ?
C10 H20 0.9700 . ?
C10 H21 0.9700 . ?
C11 H22 0.9700 . ?
C11 H23 0.9700 . ?
C11 H24 0.9700 . ?
C12 H25 0.9700 . ?
C12 H26 0.9700 . ?
C12 H27 0.9700 . ?
O4 Si4B 1.609(4) . ?
O4 Si4A 1.663(3) . ?
Si4A C14A 1.68(2) . ?
Si4A C15A 1.820(10) . ?
Si4A C13A 1.822(13) . ?
C13A H37 0.9700 . ?
C13A H38 0.9700 . ?
C13A H39 0.9700 . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C14A H14C 0.9700 . ?
C15A C17A 1.57(3) . ?
C15A C18A 1.576(17) . ?
C15A C16A 1.65(3) . ?
C16A H34 0.9700 . ?
C16A H35 0.9700 . ?
C16A H36 0.9700 . ?
C17A H28 0.9700 . ?
C17A H29 0.9700 . ?
C17A H30 0.9700 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
Si4B C15B 1.72(2) . ?
Si4B C13B 1.799(16) . ?
Si4B C14B 2.16(3) . ?
C13B H13D 0.9700 . ?
C13B H13E 0.9700 . ?
C13B H13F 0.9700 . ?
C14B H14D 0.9700 . ?
C14B H14E 0.9700 . ?
C14B H14F 0.9700 . ?
C15B C16B 1.44(3) . ?
C15B C18B 1.53(2) . ?
C15B C17B 1.628(18) . ?
C16B H40 0.9700 . ?
C16B H41 0.9700 . ?
C16B H42 0.9700 . ?
C17B H31 0.9700 . ?
C17B H32 0.9700 . ?
C17B H33 0.9700 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?

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
O1 Si1 O3 108.6(2) . . ?
O1 Si1 O2 108.7(2) . . ?
O3 Si1 O2 110.0(2) . . ?
O1 Si1 O4 110.05(16) . . ?
O3 Si1 O4 110.04(15) . . ?
O2 Si1 O4 109.45(15) . . ?
O3 Si2 O2 108.27(15) 2_655 . ?
O3 Si2 C1 110.2(2) 2_655 . ?
O2 Si2 C1 107.0(2) . . ?
O3 Si2 C3 106.7(2) 2_655 . ?
O2 Si2 C3 110.3(2) . . ?
C1 Si2 C3 114.3(2) . . ?
O1 Si3 O1 109.1(2) 2_655 . ?
O1 Si3 C7 106.9(2) 2_655 2_655 ?
O1 Si3 C7 107.5(2) . 2_655 ?
O1 Si3 C7 107.5(2) 2_655 . ?
O1 Si3 C7 106.9(2) . . ?
C7 Si3 C7 118.6(4) 2_655 . ?
Si1 O1 Si3 145.0(2) . . ?
Si1 O2 Si2 144.3(2) . . ?
Si1 O3 Si2 147.25(19) . 2_655 ?
C2 C1 Si2 121.8(4) . . ?
C2 C1 H1 106.9 . . ?
Si2 C1 H1 106.9 . . ?
C2 C1 H2 106.9 . . ?
Si2 C1 H2 106.9 . . ?
H1 C1 H2 106.7 . . ?
C5 C2 C6 113.9(7) . . ?
C5 C2 C1 119.1(8) . . ?
C6 C2 C1 111.6(6) . . ?
C5 C2 H3 103.3 . . ?
C6 C2 H3 103.3 . . ?
C1 C2 H3 103.3 . . ?
C4 C3 Si2 116.6(4) . . ?
C4 C3 H4 108.1 . . ?
Si2 C3 H4 108.1 . . ?
C4 C3 H5 108.1 . . ?
Si2 C3 H5 108.1 . . ?
H4 C3 H5 107.3 . . ?
C11 C4 C8 109.3(8) . . ?
C11 C4 C3 111.4(7) . . ?
C8 C4 C3 109.7(6) . . ?
C11 C4 H6 108.8 . . ?
C8 C4 H6 108.8 . . ?
C3 C4 H6 108.8 . . ?
C2 C5 H7 109.5 . . ?
C2 C5 H8 109.5 . . ?
H7 C5 H8 109.5 . . ?
C2 C5 H9 109.5 . . ?
H7 C5 H9 109.5 . . ?
H8 C5 H9 109.5 . . ?
C2 C6 H10 109.5 . . ?
C2 C6 H11 109.5 . . ?
H10 C6 H11 109.5 . . ?
C2 C6 H12 109.5 . . ?
H10 C6 H12 109.5 . . ?
H11 C6 H12 109.5 . . ?
C9 C7 Si3 119.4(5) . . ?
C9 C7 H13 107.5 . . ?
Si3 C7 H13 107.5 . . ?
C9 C7 H14 107.5 . . ?
Si3 C7 H14 107.5 . . ?
H13 C7 H14 107.0 . . ?
C4 C8 H15 109.5 . . ?
C4 C8 H16 109.5 . . ?
H15 C8 H16 109.5 . . ?
C4 C8 H17 109.5 . . ?
H15 C8 H17 109.5 . . ?
H16 C8 H17 109.5 . . ?
C12 C9 C10 113.8(8) . . ?
C12 C9 C7 123.2(9) . . ?
C10 C9 C7 111.5(9) . . ?
C12 C9 H18 101.4 . . ?
C10 C9 H18 101.4 . . ?
C7 C9 H18 101.4 . . ?
C9 C10 H19 109.5 . . ?
C9 C10 H20 109.5 . . ?
H19 C10 H20 109.5 . . ?
C9 C10 H21 109.5 . . ?
H19 C10 H21 109.5 . . ?
H20 C10 H21 109.5 . . ?
C4 C11 H22 109.5 . . ?
C4 C11 H23 109.5 . . ?
H22 C11 H23 109.5 . . ?
C4 C11 H24 109.5 . . ?
H22 C11 H24 109.5 . . ?
H23 C11 H24 109.5 . . ?
C9 C12 H25 109.5 . . ?
C9 C12 H26 109.5 . . ?
H25 C12 H26 109.5 . . ?
C9 C12 H27 109.5 . . ?
H25 C12 H27 109.5 . . ?
H26 C12 H27 109.5 . . ?
Si1 O4 Si4B 162.1(3) . . ?
Si1 O4 Si4A 140.9(2) . . ?
O4 Si4A C14A 116.7(11) . . ?
O4 Si4A C15A 105.5(4) . . ?
C14A Si4A C15A 117.9(11) . . ?
O4 Si4A C13A 112.7(6) . . ?
C14A Si4A C13A 86.4(13) . . ?
C15A Si4A C13A 117.3(8) . . ?
Si4A C13A H37 109.5 . . ?
Si4A C13A H38 109.5 . . ?
H37 C13A H38 109.5 . . ?
Si4A C13A H39 109.5 . . ?
H37 C13A H39 109.5 . . ?
H38 C13A H39 109.5 . . ?
Si4A C14A H14A 109.5 . . ?
Si4A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
Si4A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C17A C15A C18A 119.3(16) . . ?
C17A C15A C16A 111.1(16) . . ?
C18A C15A C16A 109.7(13) . . ?
C17A C15A Si4A 110.5(11) . . ?
C18A C15A Si4A 108.7(10) . . ?
C16A C15A Si4A 94.8(12) . . ?
C15A C16A H34 109.5 . . ?
C15A C16A H35 109.5 . . ?
H34 C16A H35 109.5 . . ?
C15A C16A H36 109.5 . . ?
H34 C16A H36 109.5 . . ?
H35 C16A H36 109.5 . . ?
C15A C17A H28 109.5 . . ?
C15A C17A H29 109.5 . . ?
H28 C17A H29 109.5 . . ?
C15A C17A H30 109.5 . . ?
H28 C17A H30 109.5 . . ?
H29 C17A H30 109.5 . . ?
C15A C18A H18A 109.5 . . ?
C15A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C15A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
O4 Si4B C15B 111.7(6) . . ?
O4 Si4B C13B 121.7(13) . . ?
C15B Si4B C13B 114.2(14) . . ?
O4 Si4B C14B 97.3(8) . . ?
C15B Si4B C14B 99.3(12) . . ?
C13B Si4B C14B 108.5(17) . . ?
Si4B C13B H13D 109.5 . . ?
Si4B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
Si4B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si4B C14B H14D 109.5 . . ?
Si4B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
Si4B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B C18B 120.3(19) . . ?
C16B C15B C17B 96(2) . . ?
C18B C15B C17B 103(2) . . ?
C16B C15B Si4B 122.5(13) . . ?
C18B C15B Si4B 114.2(17) . . ?
C17B C15B Si4B 88.5(15) . . ?
C15B C16B H40 109.5 . . ?
C15B C16B H41 109.5 . . ?
H40 C16B H41 109.5 . . ?
C15B C16B H42 109.5 . . ?
H40 C16B H42 109.5 . . ?
H41 C16B H42 109.5 . . ?
C15B C17B H31 109.5 . . ?
C15B C17B H32 109.5 . . ?
H31 C17B H32 109.5 . . ?
C15B C17B H33 109.5 . . ?
H31 C17B H33 109.5 . . ?
H32 C17B H33 109.5 . . ?
C15B C18B H18D 109.5 . . ?
C15B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C15B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 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
O3 Si1 O1 Si3 58.1(5) . . . . ?
O2 Si1 O1 Si3 -61.6(5) . . . . ?
O4 Si1 O1 Si3 178.6(4) . . . . ?
O1 Si3 O1 Si1 0.5(4) 2_655 . . . ?
C7 Si3 O1 Si1 116.1(5) 2_655 . . . ?
C7 Si3 O1 Si1 -115.5(5) . . . . ?
O1 Si1 O2 Si2 65.2(6) . . . . ?
O3 Si1 O2 Si2 -53.6(6) . . . . ?
O4 Si1 O2 Si2 -174.6(5) . . . . ?
O3 Si2 O2 Si1 -6.7(6) 2_655 . . . ?
C1 Si2 O2 Si1 112.0(5) . . . . ?
C3 Si2 O2 Si1 -123.1(5) . . . . ?
O1 Si1 O3 Si2 -62.7(6) . . . 2_655 ?
O2 Si1 O3 Si2 56.2(6) . . . 2_655 ?
O4 Si1 O3 Si2 176.8(5) . . . 2_655 ?
O3 Si2 C1 C2 -31.9(6) 2_655 . . . ?
O2 Si2 C1 C2 -149.3(5) . . . . ?
C3 Si2 C1 C2 88.3(6) . . . . ?
Si2 C1 C2 C5 -46.5(10) . . . . ?
Si2 C1 C2 C6 177.5(6) . . . . ?
O3 Si2 C3 C4 -177.3(5) 2_655 . . . ?
O2 Si2 C3 C4 -59.9(6) . . . . ?
C1 Si2 C3 C4 60.7(6) . . . . ?
Si2 C3 C4 C11 76.3(7) . . . . ?
Si2 C3 C4 C8 -162.6(7) . . . . ?
O1 Si3 C7 C9 50.4(7) 2_655 . . . ?
O1 Si3 C7 C9 167.4(6) . . . . ?
C7 Si3 C7 C9 -71.0(6) 2_655 . . . ?
Si3 C7 C9 C12 41.9(15) . . . . ?
Si3 C7 C9 C10 -177.3(8) . . . . ?
O1 Si1 O4 Si4B -10.2(11) . . . . ?
O3 Si1 O4 Si4B 109.4(11) . . . . ?
O2 Si1 O4 Si4B -129.5(11) . . . . ?
O1 Si1 O4 Si4A -69.0(4) . . . . ?
O3 Si1 O4 Si4A 50.6(4) . . . . ?
O2 Si1 O4 Si4A 171.7(3) . . . . ?
Si1 O4 Si4A C14A -96.6(13) . . . . ?
Si1 O4 Si4A C15A 130.3(5) . . . . ?
Si1 O4 Si4A C13A 1.1(8) . . . . ?
O4 Si4A C15A C17A -48.3(16) . . . . ?
C14A Si4A C15A C17A 179.4(19) . . . . ?
C13A Si4A C15A C17A 78.1(16) . . . . ?
O4 Si4A C15A C18A 179.0(10) . . . . ?
C14A Si4A C15A C18A 46.6(18) . . . . ?
C13A Si4A C15A C18A -54.6(13) . . . . ?
O4 Si4A C15A C16A 66.3(11) . . . . ?
C14A Si4A C15A C16A -66.0(17) . . . . ?
C13A Si4A C15A C16A -167.3(12) . . . . ?
Si1 O4 Si4B C15B -39.0(16) . . . . ?
Si1 O4 Si4B C13B 100.9(19) . . . . ?
Si1 O4 Si4B C14B -142.0(14) . . . . ?
O4 Si4B C15B C16B -6(2) . . . . ?
C13B Si4B C15B C16B -150(3) . . . . ?
C14B Si4B C15B C16B 95(2) . . . . ?
O4 Si4B C15B C18B -166.9(19) . . . . ?
C13B Si4B C15B C18B 50(3) . . . . ?
C14B Si4B C15B C18B -65(2) . . . . ?
O4 Si4B C15B C17B 90.1(15) . . . . ?
C13B Si4B C15B C17B -53(2) . . . . ?
C14B Si4B C15B C17B -168.1(16) . . . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.046


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EtOH'
