# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H40 O3 Si3'
_chemical_formula_sum            'C52 H40 O3 Si3'
_chemical_formula_weight         797.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.688(4)
_cell_length_b                   14.471(8)
_cell_length_c                   17.002(6)
_cell_angle_alpha                104.62(5)
_cell_angle_beta                 103.75(4)
_cell_angle_gamma                103.50(4)
_cell_volume                     2348.0(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.90
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.8637
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0526 before and 0.0435 after correction.
The Ratio of minimum to maximum transmission is 0.8890.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.101
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40264
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.419
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60\ ω and 0.6\ φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, K FFCU 2K 90'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7335
_reflns_number_total             8905
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 7.68A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 7.68A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     673
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+0.8708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4-C23 \\sim C4-C23A \\sim C4-C23B \\sim C4-C23C
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C23A \\sim C24A
\\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C23B \\sim C24B \\sim C25B
\\sim C26B \\sim C27B \\sim C28B \\sim C23C \\sim C24C \\sim C25C \\sim C26C
\\sim C27C \\sim C28C: within 1.7A with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 1*[Sof(C23)+Sof(C24)+Sof(H24)+Sof(C25)+Sof(H25)+Sof(C26)+Sof(H26)+Sof(C27)+
 Sof(H27)+Sof(C28)+Sof(H28)]+1*[Sof(C23A)+Sof(C24A)+Sof(H24A)+Sof(C25A)+
 Sof(H25A)+Sof(C26A)+Sof(H26A)+Sof(C27A)+Sof(H27A)+Sof(C28A)+Sof(H28A)]+1*
 [Sof(C23B)+Sof(C24B)+Sof(H24B)+Sof(C25B)+Sof(H25B)+Sof(C26B)+Sof(H26B)+
 Sof(C27B)+Sof(H27B)+Sof(C28B)+Sof(H28B)]+1*[Sof(C23C)+Sof(C24C)+Sof(H24C)+
 Sof(C25C)+Sof(H25C)+Sof(C26C)+Sof(H26C)+Sof(C27C)+Sof(H27C)+Sof(C28C)+
 Sof(H28C)]=1 with esd of 0
 Sof(C23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28)=FVAR(1)
 Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=FVAR(2)
 Sof(C23B)=Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=
 Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=FVAR(3)
 Sof(C23C)=Sof(C24C)=Sof(H24C)=Sof(C25C)=Sof(H25C)=Sof(C26C)=Sof(H26C)=
 Sof(C27C)=Sof(H27C)=Sof(C28C)=Sof(H28C)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C24A(H24A), C25A(H25A), C26A(H26A),
 C27A(H27A), C28A(H28A), C24B(H24B), C25B(H25B), C26B(H26B), C27B(H27B),
 C28B(H28B), C24C(H24C), C25C(H25C), C26C(H26C), C27C(H27C), C28C(H28C),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
5.b Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C27,C28), C23A(C24A,C25A,C26A,C27A,C28A), C23B(C24B,C25B,C26B,
 C27B,C28B), C23C(C24C,C25C,C26C,C27C,C28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.10996(5) 0.81021(3) 0.31720(3) 0.02692(12) Uani 1 1 d . . . . .
Si2 Si 0.13379(4) 0.62255(3) 0.20461(3) 0.02511(11) Uani 1 1 d . . . . .
Si3 Si -0.13853(4) 0.65149(3) 0.18721(3) 0.02493(11) Uani 1 1 d . . . . .
O1 O 0.18594(11) 0.72989(8) 0.28378(7) 0.0275(3) Uani 1 1 d . . . . .
O2 O -0.03145(11) 0.59233(8) 0.16653(7) 0.0278(3) Uani 1 1 d . . . . .
O3 O -0.05037(11) 0.76113(8) 0.26019(7) 0.0289(3) Uani 1 1 d . . . . .
C1 C 0.14649(16) 0.85114(12) 0.43515(10) 0.0272(4) Uani 1 1 d . . . . .
C2 C 0.20941(16) 0.95202(12) 0.46424(11) 0.0278(4) Uani 1 1 d . . . . .
C3 C 0.22757(18) 1.00138(12) 0.39723(11) 0.0320(4) Uani 1 1 d . . . . .
C4 C 0.18231(19) 0.93895(12) 0.31487(11) 0.0344(4) Uani 1 1 d D . . . .
C5 C 0.12024(16) 0.78328(12) 0.48514(11) 0.0266(4) Uani 1 1 d . . . . .
C6 C 0.01090(18) 0.69437(12) 0.44696(11) 0.0318(4) Uani 1 1 d . . . . .
H6 H -0.0451 0.6802 0.3901 0.038 Uiso 1 1 calc R U . . .
C7 C -0.01776(19) 0.62670(13) 0.48963(12) 0.0352(4) Uani 1 1 d . . . . .
H7 H -0.0926 0.5669 0.4621 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0624(2) 0.64601(14) 0.57234(13) 0.0384(4) Uani 1 1 d . . . . .
H8 H 0.0427 0.5999 0.6021 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1716(2) 0.73316(14) 0.61147(13) 0.0410(5) Uani 1 1 d . . . . .
H9 H 0.2267 0.7468 0.6684 0.049 Uiso 1 1 calc R U . . .
C10 C 0.20142(18) 0.80059(13) 0.56863(12) 0.0351(4) Uani 1 1 d . . . . .
H10 H 0.2778 0.8594 0.5961 0.042 Uiso 1 1 calc R U . . .
C11 C 0.26016(17) 1.01467(12) 0.55635(11) 0.0285(4) Uani 1 1 d . . . . .
C12 C 0.39875(18) 1.06272(12) 0.59828(12) 0.0336(4) Uani 1 1 d . . . . .
H12 H 0.4611 1.0603 0.5668 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4458(2) 1.11392(14) 0.68573(12) 0.0405(5) Uani 1 1 d . . . . .
H13 H 0.5402 1.1455 0.7141 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3555(2) 1.11893(14) 0.73138(12) 0.0430(5) Uani 1 1 d . . . . .
H14 H 0.3879 1.1534 0.7913 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2172(2) 1.07380(14) 0.69000(12) 0.0394(4) Uani 1 1 d . . . . .
H15 H 0.1549 1.0784 0.7214 0.047 Uiso 1 1 calc R U . . .
C16 C 0.17032(18) 1.02202(12) 0.60288(11) 0.0327(4) Uani 1 1 d . . . . .
H16 H 0.0757 0.9912 0.5747 0.039 Uiso 1 1 calc R U . . .
C17 C 0.29530(18) 1.11207(12) 0.42586(11) 0.0324(4) Uani 1 1 d . . . . .
C18 C 0.24080(19) 1.18006(13) 0.46851(12) 0.0342(4) Uani 1 1 d . . . . .
H18 H 0.1567 1.1561 0.4778 0.041 Uiso 1 1 calc R U . . .
C19 C 0.30842(19) 1.28267(13) 0.49759(12) 0.0371(4) Uani 1 1 d . . . . .
H19 H 0.2699 1.3285 0.5259 0.045 Uiso 1 1 calc R U . . .
C20 C 0.4310(2) 1.31795(13) 0.48546(14) 0.0428(5) Uani 1 1 d . . . . .
H20 H 0.4778 1.3881 0.5063 0.051 Uiso 1 1 calc R U . . .
C21 C 0.4862(2) 1.25163(14) 0.44303(15) 0.0487(5) Uani 1 1 d . . . . .
H21 H 0.5706 1.2761 0.4343 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4178(2) 1.14862(14) 0.41303(14) 0.0420(5) Uani 1 1 d . . . . .
H22 H 0.4557 1.1032 0.3835 0.050 Uiso 1 1 calc R U . . .
C23 C 0.1765(9) 0.9623(6) 0.2329(3) 0.0378(12) Uani 0.397(3) 1 d DG U P A 1
C24 C 0.1946(10) 0.8919(5) 0.1676(4) 0.0403(11) Uani 0.397(3) 1 d G U P A 1
H24 H 0.2143 0.8340 0.1769 0.048 Uiso 0.397(3) 1 calc R U P A 1
C25 C 0.1840(8) 0.9061(4) 0.0887(3) 0.0426(13) Uani 0.397(3) 1 d G U P A 1
H25 H 0.1964 0.8580 0.0441 0.051 Uiso 0.397(3) 1 calc R U P A 1
C26 C 0.1553(7) 0.9907(4) 0.0751(2) 0.0421(13) Uani 0.397(3) 1 d G U P A 1
H26 H 0.1481 1.0005 0.0212 0.050 Uiso 0.397(3) 1 calc R U P A 1
C27 C 0.1372(7) 1.0612(3) 0.1404(3) 0.0441(12) Uani 0.397(3) 1 d G U P A 1
H27 H 0.1175 1.1190 0.1312 0.053 Uiso 0.397(3) 1 calc R U P A 1
C28 C 0.1478(7) 1.0469(5) 0.2193(2) 0.0453(13) Uani 0.397(3) 1 d G U P A 1
H28 H 0.1354 1.0951 0.2639 0.054 Uiso 0.397(3) 1 calc R U P A 1
C23A C 0.1638(10) 0.9634(6) 0.2336(3) 0.0402(13) Uani 0.358(3) 1 d DG U P A 2
C24A C 0.1902(11) 0.9047(6) 0.1649(4) 0.0384(12) Uani 0.358(3) 1 d G U P A 2
H24A H 0.2268 0.8521 0.1711 0.046 Uiso 0.358(3) 1 calc R U P A 2
C25A C 0.1631(9) 0.9230(5) 0.0871(3) 0.0409(13) Uani 0.358(3) 1 d G U P A 2
H25A H 0.1812 0.8829 0.0402 0.049 Uiso 0.358(3) 1 calc R U P A 2
C26A C 0.1096(7) 0.9999(5) 0.0781(3) 0.0453(14) Uani 0.358(3) 1 d G U P A 2
H26A H 0.0911 1.0124 0.0249 0.054 Uiso 0.358(3) 1 calc R U P A 2
C27A C 0.0832(6) 1.0585(5) 0.1467(3) 0.0458(13) Uani 0.358(3) 1 d G U P A 2
H27A H 0.0466 1.1111 0.1405 0.055 Uiso 0.358(3) 1 calc R U P A 2
C28A C 0.1103(7) 1.0403(6) 0.2245(3) 0.0429(12) Uani 0.358(3) 1 d G U P A 2
H28A H 0.0922 1.0804 0.2714 0.051 Uiso 0.358(3) 1 calc R U P A 2
C23B C 0.2041(19) 0.9661(12) 0.2382(7) 0.0388(14) Uani 0.126(3) 1 d DG U P A 3
C24B C 0.1945(15) 1.0563(11) 0.2269(6) 0.0425(14) Uani 0.126(3) 1 d G U P A 3
H24B H 0.1817 1.1054 0.2705 0.051 Uiso 0.126(3) 1 calc R U P A 3
C25B C 0.2038(16) 1.0747(9) 0.1518(6) 0.0440(15) Uani 0.126(3) 1 d G U P A 3
H25B H 0.1972 1.1364 0.1440 0.053 Uiso 0.126(3) 1 calc R U P A 3
C26B C 0.2226(16) 1.0028(9) 0.0879(5) 0.0424(16) Uani 0.126(3) 1 d G U P A 3
H26B H 0.2289 1.0154 0.0366 0.051 Uiso 0.126(3) 1 calc R U P A 3
C27B C 0.2322(16) 0.9126(9) 0.0992(7) 0.0411(15) Uani 0.126(3) 1 d G U P A 3
H27B H 0.2450 0.8635 0.0556 0.049 Uiso 0.126(3) 1 calc R U P A 3
C28B C 0.2229(19) 0.8942(10) 0.1744(9) 0.0405(15) Uani 0.126(3) 1 d G U P A 3
H28B H 0.2294 0.8325 0.1821 0.049 Uiso 0.126(3) 1 calc R U P A 3
C23C C 0.1414(18) 0.9820(10) 0.2459(6) 0.0415(16) Uani 0.119(3) 1 d DG U P A 4
C24C C 0.1578(17) 0.9270(9) 0.1713(7) 0.0396(14) Uani 0.119(3) 1 d G U P A 4
H24C H 0.1882 0.8702 0.1703 0.048 Uiso 0.119(3) 1 calc R U P A 4
C25C C 0.1297(16) 0.9552(10) 0.0983(6) 0.0418(15) Uani 0.119(3) 1 d G U P A 4
H25C H 0.1410 0.9176 0.0474 0.050 Uiso 0.119(3) 1 calc R U P A 4
C26C C 0.0853(15) 1.0384(10) 0.0999(6) 0.0449(17) Uani 0.119(3) 1 d G U P A 4
H26C H 0.0661 1.0576 0.0500 0.054 Uiso 0.119(3) 1 calc R U P A 4
C27C C 0.0689(15) 1.0934(8) 0.1744(7) 0.0462(17) Uani 0.119(3) 1 d G U P A 4
H27C H 0.0385 1.1502 0.1755 0.055 Uiso 0.119(3) 1 calc R U P A 4
C28C C 0.0969(17) 1.0652(9) 0.2474(6) 0.0437(18) Uani 0.119(3) 1 d G U P A 4
H28C H 0.0857 1.1028 0.2984 0.052 Uiso 0.119(3) 1 calc R U P A 4
C29 C -0.23016(16) 0.67395(12) 0.09042(10) 0.0269(4) Uani 1 1 d . . . . .
C30 C -0.20965(19) 0.76945(13) 0.08288(11) 0.0355(4) Uani 1 1 d . . . . .
H30 H -0.1467 0.8259 0.1289 0.043 Uiso 1 1 calc R U . . .
C31 C -0.2796(2) 0.78343(16) 0.00948(13) 0.0453(5) Uani 1 1 d . . . . .
H31 H -0.2659 0.8493 0.0058 0.054 Uiso 1 1 calc R U . . .
C32 C -0.3699(2) 0.70125(16) -0.05887(12) 0.0415(5) Uani 1 1 d . . . . .
H32 H -0.4172 0.7109 -0.1095 0.050 Uiso 1 1 calc R U . . .
C33 C -0.39077(19) 0.60619(15) -0.05331(11) 0.0385(4) Uani 1 1 d . . . . .
H33 H -0.4522 0.5499 -0.1001 0.046 Uiso 1 1 calc R U . . .
C34 C -0.32199(18) 0.59247(13) 0.02078(11) 0.0332(4) Uani 1 1 d . . . . .
H34 H -0.3375 0.5265 0.0244 0.040 Uiso 1 1 calc R U . . .
C35 C -0.25271(16) 0.57510(12) 0.22972(10) 0.0271(4) Uani 1 1 d . . . . .
C36 C -0.34898(17) 0.60975(14) 0.26086(11) 0.0332(4) Uani 1 1 d . . . . .
H36 H -0.3565 0.6736 0.2600 0.040 Uiso 1 1 calc R U . . .
C37 C -0.43353(19) 0.55222(16) 0.29302(12) 0.0428(5) Uani 1 1 d . . . . .
H37 H -0.4988 0.5765 0.3137 0.051 Uiso 1 1 calc R U . . .
C38 C -0.4226(2) 0.45956(17) 0.29498(13) 0.0467(5) Uani 1 1 d . . . . .
H38 H -0.4802 0.4203 0.3173 0.056 Uiso 1 1 calc R U . . .
C39 C -0.3287(2) 0.42394(16) 0.26482(14) 0.0466(5) Uani 1 1 d . . . . .
H39 H -0.3216 0.3601 0.2662 0.056 Uiso 1 1 calc R U . . .
C40 C -0.24431(18) 0.48111(13) 0.23238(12) 0.0351(4) Uani 1 1 d . . . . .
H40 H -0.1797 0.4559 0.2116 0.042 Uiso 1 1 calc R U . . .
C41 C 0.20259(17) 0.63857(12) 0.11729(11) 0.0284(4) Uani 1 1 d . . . . .
C42 C 0.34188(17) 0.66240(12) 0.12899(10) 0.0288(4) Uani 1 1 d . . . . .
H42 H 0.4013 0.6646 0.1813 0.035 Uiso 1 1 calc R U . . .
C43 C 0.39494(18) 0.68273(13) 0.06667(11) 0.0326(4) Uani 1 1 d . . . . .
H43 H 0.4900 0.6996 0.0764 0.039 Uiso 1 1 calc R U . . .
C44 C 0.30889(19) 0.67845(14) -0.01044(12) 0.0372(4) Uani 1 1 d . . . . .
H44 H 0.3451 0.6933 -0.0533 0.045 Uiso 1 1 calc R U . . .
C45 C 0.1712(2) 0.65267(15) -0.02464(12) 0.0415(5) Uani 1 1 d . . . . .
H45 H 0.1123 0.6482 -0.0779 0.050 Uiso 1 1 calc R U . . .
C46 C 0.11829(18) 0.63318(14) 0.03843(12) 0.0368(4) Uani 1 1 d . . . . .
H46 H 0.0231 0.6158 0.0280 0.044 Uiso 1 1 calc R U . . .
C47 C 0.18062(16) 0.52559(12) 0.24752(11) 0.0269(3) Uani 1 1 d . . . . .
C48 C 0.18346(18) 0.43740(13) 0.19181(12) 0.0325(4) Uani 1 1 d . . . . .
H48 H 0.1691 0.4305 0.1330 0.039 Uiso 1 1 calc R U . . .
C49 C 0.2069(2) 0.35969(14) 0.22075(13) 0.0410(5) Uani 1 1 d . . . . .
H49 H 0.2080 0.3000 0.1819 0.049 Uiso 1 1 calc R U . . .
C50 C 0.2286(2) 0.36924(15) 0.30607(14) 0.0412(5) Uani 1 1 d . . . . .
H50 H 0.2431 0.3156 0.3259 0.049 Uiso 1 1 calc R U . . .
C51 C 0.2293(2) 0.45681(16) 0.36289(13) 0.0414(5) Uani 1 1 d . . . . .
H51 H 0.2464 0.4640 0.4219 0.050 Uiso 1 1 calc R U . . .
C52 C 0.20514(18) 0.53416(14) 0.33360(12) 0.0344(4) Uani 1 1 d . . . . .
H52 H 0.2053 0.5940 0.3729 0.041 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 1.6309(14) . ?
Si1 O3 1.6356(15) . ?
Si1 C1 1.8562(19) . ?
Si1 C4 1.857(2) . ?
Si2 O1 1.6490(16) . ?
Si2 O2 1.6378(14) . ?
Si2 C41 1.847(2) . ?
Si2 C47 1.8499(19) . ?
Si3 O2 1.6318(13) . ?
Si3 O3 1.6425(17) . ?
Si3 C29 1.8508(19) . ?
Si3 C35 1.851(2) . ?
C1 C2 1.359(2) . ?
C1 C5 1.474(3) . ?
C2 C3 1.516(3) . ?
C2 C11 1.490(2) . ?
C3 C4 1.359(3) . ?
C3 C17 1.491(2) . ?
C4 C23 1.506(3) . ?
C4 C23A 1.491(3) . ?
C4 C23B 1.506(4) . ?
C4 C23C 1.486(4) . ?
C5 C6 1.399(2) . ?
C5 C10 1.401(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(3) . ?
C11 C16 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 C22 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C23B C24B 1.3900 . ?
C23B C28B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C25B C26B 1.3900 . ?
C26B H26B 0.9500 . ?
C26B C27B 1.3900 . ?
C27B H27B 0.9500 . ?
C27B C28B 1.3900 . ?
C28B H28B 0.9500 . ?
C23C C24C 1.3900 . ?
C23C C28C 1.3900 . ?
C24C H24C 0.9500 . ?
C24C C25C 1.3900 . ?
C25C H25C 0.9500 . ?
C25C C26C 1.3900 . ?
C26C H26C 0.9500 . ?
C26C C27C 1.3900 . ?
C27C H27C 0.9500 . ?
C27C C28C 1.3900 . ?
C28C H28C 0.9500 . ?
C29 C30 1.391(3) . ?
C29 C34 1.399(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(3) . ?
C35 C40 1.395(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(2) . ?
C41 C46 1.398(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.375(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(3) . ?
C47 C52 1.392(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.386(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(3) . ?
C52 H52 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
O1 Si1 O3 106.91(7) . . ?
O1 Si1 C1 112.91(8) . . ?
O1 Si1 C4 115.22(9) . . ?
O3 Si1 C1 115.79(8) . . ?
O3 Si1 C4 111.76(8) . . ?
C1 Si1 C4 94.20(10) . . ?
O1 Si2 C41 110.38(8) . . ?
O1 Si2 C47 108.81(8) . . ?
O2 Si2 O1 106.90(8) . . ?
O2 Si2 C41 107.38(8) . . ?
O2 Si2 C47 109.98(8) . . ?
C41 Si2 C47 113.20(8) . . ?
O2 Si3 O3 107.41(7) . . ?
O2 Si3 C29 110.62(8) . . ?
O2 Si3 C35 107.21(8) . . ?
O3 Si3 C29 108.08(8) . . ?
O3 Si3 C35 110.34(8) . . ?
C29 Si3 C35 113.05(8) . . ?
Si1 O1 Si2 132.81(8) . . ?
Si3 O2 Si2 132.49(8) . . ?
Si1 O3 Si3 132.66(8) . . ?
C2 C1 Si1 106.44(14) . . ?
C2 C1 C5 128.45(16) . . ?
C5 C1 Si1 124.94(12) . . ?
C1 C2 C3 116.57(15) . . ?
C1 C2 C11 123.98(17) . . ?
C11 C2 C3 119.45(15) . . ?
C4 C3 C2 116.04(15) . . ?
C4 C3 C17 125.32(18) . . ?
C17 C3 C2 118.63(15) . . ?
C3 C4 Si1 106.72(15) . . ?
C3 C4 C23 130.3(3) . . ?
C3 C4 C23A 129.7(4) . . ?
C3 C4 C23B 126.6(7) . . ?
C3 C4 C23C 117.8(5) . . ?
C23 C4 Si1 122.8(3) . . ?
C23A C4 Si1 122.5(4) . . ?
C23B C4 Si1 126.1(7) . . ?
C23C C4 Si1 128.4(6) . . ?
C6 C5 C1 118.85(15) . . ?
C6 C5 C10 117.28(17) . . ?
C10 C5 C1 123.84(16) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.78(17) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.96(17) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.43(19) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.77(18) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.76(17) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C2 120.86(17) . . ?
C16 C11 C2 120.10(15) . . ?
C16 C11 C12 118.96(16) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.31(19) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.03(18) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.20(17) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.68(17) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C3 121.56(18) . . ?
C22 C17 C3 119.62(17) . . ?
C22 C17 C18 118.77(16) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.54(19) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.11(18) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.08(17) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.59(19) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C4 116.9(5) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 C4 123.1(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C24A C23A C4 120.2(5) . . ?
C24A C23A C28A 120.0 . . ?
C28A C23A C4 119.7(5) . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C24B C23B C4 121.9(11) . . ?
C24B C23B C28B 120.0 . . ?
C28B C23B C4 117.9(10) . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C23B C28B H28B 120.0 . . ?
C27B C28B C23B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C24C C23C C4 109.4(7) . . ?
C24C C23C C28C 120.0 . . ?
C28C C23C C4 130.5(7) . . ?
C23C C24C H24C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C25C C24C H24C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C25C C26C H26C 120.0 . . ?
C25C C26C C27C 120.0 . . ?
C27C C26C H26C 120.0 . . ?
C26C C27C H27C 120.0 . . ?
C28C C27C C26C 120.0 . . ?
C28C C27C H27C 120.0 . . ?
C23C C28C H28C 120.0 . . ?
C27C C28C C23C 120.0 . . ?
C27C C28C H28C 120.0 . . ?
C30 C29 Si3 122.54(13) . . ?
C30 C29 C34 117.84(16) . . ?
C34 C29 Si3 119.61(14) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.99(17) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.04(19) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.04(18) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.83(17) . . ?
C34 C33 H33 120.1 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.25(18) . . ?
C33 C34 H34 119.4 . . ?
C36 C35 Si3 121.38(14) . . ?
C40 C35 Si3 120.76(14) . . ?
C40 C35 C36 117.86(17) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.95(18) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.05(19) . . ?
C39 C40 H40 119.5 . . ?
C42 C41 Si2 121.41(13) . . ?
C46 C41 Si2 121.19(14) . . ?
C46 C41 C42 117.30(17) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.68(16) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 120.2 . . ?
C42 C43 C44 119.68(17) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.94(19) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.24(18) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.12(18) . . ?
C45 C46 H46 119.4 . . ?
C48 C47 Si2 119.73(14) . . ?
C52 C47 Si2 122.20(14) . . ?
C52 C47 C48 117.93(17) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.18(18) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.82(19) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.08(19) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.90(19) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 121.06(18) . . ?
C51 C52 H52 119.5 . . ?

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
Si1 C1 C2 C3 1.84(18) . . . . ?
Si1 C1 C2 C11 -178.07(13) . . . . ?
Si1 C1 C5 C6 -31.3(2) . . . . ?
Si1 C1 C5 C10 146.51(15) . . . . ?
Si1 C4 C23 C24 -38.3(4) . . . . ?
Si1 C4 C23 C28 138.5(4) . . . . ?
Si1 C4 C23A C24A -49.4(5) . . . . ?
Si1 C4 C23A C28A 125.8(4) . . . . ?
Si1 C4 C23B C24B 148.1(6) . . . . ?
Si1 C4 C23B C28B -26.4(11) . . . . ?
Si1 C4 C23C C24C -60.4(10) . . . . ?
Si1 C4 C23C C28C 121.8(9) . . . . ?
Si2 C41 C42 C43 -174.46(13) . . . . ?
Si2 C41 C46 C45 175.08(15) . . . . ?
Si2 C47 C48 C49 -174.51(14) . . . . ?
Si2 C47 C52 C51 174.75(14) . . . . ?
Si3 C29 C30 C31 179.79(16) . . . . ?
Si3 C29 C34 C33 -178.92(15) . . . . ?
Si3 C35 C36 C37 -179.63(13) . . . . ?
Si3 C35 C40 C39 179.42(14) . . . . ?
O1 Si1 O3 Si3 4.78(13) . . . . ?
O1 Si1 C1 C2 118.42(12) . . . . ?
O1 Si1 C1 C5 -57.20(16) . . . . ?
O1 Si1 C4 C3 -117.47(14) . . . . ?
O1 Si1 C4 C23 66.8(4) . . . . ?
O1 Si1 C4 C23A 73.2(5) . . . . ?
O1 Si1 C4 C23B 54.7(9) . . . . ?
O1 Si1 C4 C23C 93.2(8) . . . . ?
O1 Si2 O2 Si3 6.09(13) . . . . ?
O1 Si2 C41 C42 65.36(16) . . . . ?
O1 Si2 C41 C46 -110.83(15) . . . . ?
O1 Si2 C47 C48 -161.74(13) . . . . ?
O1 Si2 C47 C52 22.50(16) . . . . ?
O2 Si2 O1 Si1 -9.72(13) . . . . ?
O2 Si2 C41 C42 -178.46(13) . . . . ?
O2 Si2 C41 C46 5.35(16) . . . . ?
O2 Si2 C47 C48 81.48(16) . . . . ?
O2 Si2 C47 C52 -94.28(16) . . . . ?
O2 Si3 O3 Si1 -7.23(13) . . . . ?
O2 Si3 C29 C30 -110.74(16) . . . . ?
O2 Si3 C29 C34 67.93(16) . . . . ?
O2 Si3 C35 C36 174.26(12) . . . . ?
O2 Si3 C35 C40 -5.13(15) . . . . ?
O3 Si1 O1 Si2 5.30(12) . . . . ?
O3 Si1 C1 C2 -117.87(12) . . . . ?
O3 Si1 C1 C5 66.51(16) . . . . ?
O3 Si1 C4 C3 120.24(13) . . . . ?
O3 Si1 C4 C23 -55.5(4) . . . . ?
O3 Si1 C4 C23A -49.0(5) . . . . ?
O3 Si1 C4 C23B -67.6(9) . . . . ?
O3 Si1 C4 C23C -29.1(8) . . . . ?
O3 Si3 O2 Si2 0.69(13) . . . . ?
O3 Si3 C29 C30 6.59(17) . . . . ?
O3 Si3 C29 C34 -174.74(14) . . . . ?
O3 Si3 C35 C36 57.59(15) . . . . ?
O3 Si3 C35 C40 -121.80(14) . . . . ?
C1 Si1 O1 Si2 133.77(11) . . . . ?
C1 Si1 O3 Si3 -122.00(11) . . . . ?
C1 Si1 C4 C3 0.30(14) . . . . ?
C1 Si1 C4 C23 -175.4(4) . . . . ?
C1 Si1 C4 C23A -169.0(5) . . . . ?
C1 Si1 C4 C23B 172.5(9) . . . . ?
C1 Si1 C4 C23C -149.0(8) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
C1 C2 C3 C17 179.63(15) . . . . ?
C1 C2 C11 C12 114.8(2) . . . . ?
C1 C2 C11 C16 -62.0(2) . . . . ?
C1 C5 C6 C7 178.80(16) . . . . ?
C1 C5 C10 C9 -179.33(17) . . . . ?
C2 C1 C5 C6 154.09(18) . . . . ?
C2 C1 C5 C10 -28.1(3) . . . . ?
C2 C3 C4 Si1 0.7(2) . . . . ?
C2 C3 C4 C23 176.0(5) . . . . ?
C2 C3 C4 C23A 168.9(6) . . . . ?
C2 C3 C4 C23B -171.5(10) . . . . ?
C2 C3 C4 C23C 153.8(8) . . . . ?
C2 C3 C17 C18 -61.5(2) . . . . ?
C2 C3 C17 C22 115.9(2) . . . . ?
C2 C11 C12 C13 -174.60(16) . . . . ?
C2 C11 C16 C15 175.14(16) . . . . ?
C3 C2 C11 C12 -65.1(2) . . . . ?
C3 C2 C11 C16 118.11(19) . . . . ?
C3 C4 C23 C24 147.1(3) . . . . ?
C3 C4 C23 C28 -36.1(8) . . . . ?
C3 C4 C23A C24A 144.0(4) . . . . ?
C3 C4 C23A C28A -40.8(8) . . . . ?
C3 C4 C23B C24B -41.2(14) . . . . ?
C3 C4 C23B C28B 144.2(6) . . . . ?
C3 C4 C23C C24C 153.1(5) . . . . ?
C3 C4 C23C C28C -24.7(14) . . . . ?
C3 C17 C18 C19 177.43(16) . . . . ?
C3 C17 C22 C21 -176.84(19) . . . . ?
C4 Si1 O1 Si2 -119.55(12) . . . . ?
C4 Si1 O3 Si3 131.71(12) . . . . ?
C4 Si1 C1 C2 -1.24(13) . . . . ?
C4 Si1 C1 C5 -176.86(15) . . . . ?
C4 C3 C17 C18 120.0(2) . . . . ?
C4 C3 C17 C22 -62.5(3) . . . . ?
C4 C23 C24 C25 176.9(6) . . . . ?
C4 C23 C28 C27 -176.7(6) . . . . ?
C4 C23A C24A C25A 175.1(7) . . . . ?
C4 C23A C28A C27A -175.2(7) . . . . ?
C4 C23B C24B C25B -174.5(13) . . . . ?
C4 C23B C28B C27B 174.7(13) . . . . ?
C4 C23C C24C C25C -178.0(12) . . . . ?
C4 C23C C28C C27C 177.6(15) . . . . ?
C5 C1 C2 C3 177.26(16) . . . . ?
C5 C1 C2 C11 -2.7(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C5 C10 C9 -1.5(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 C5 1.2(3) . . . . ?
C10 C5 C6 C7 0.9(3) . . . . ?
C11 C2 C3 C4 178.12(16) . . . . ?
C11 C2 C3 C17 -0.4(2) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C11 C16 C15 -1.7(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C16 C11 C12 C13 2.2(3) . . . . ?
C17 C3 C4 Si1 179.12(15) . . . . ?
C17 C3 C4 C23 -5.6(5) . . . . ?
C17 C3 C4 C23A -12.6(6) . . . . ?
C17 C3 C4 C23B 7.0(10) . . . . ?
C17 C3 C4 C23C -27.7(8) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C18 C17 C22 C21 0.7(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C17 -0.4(3) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?
C23 C4 C23A C24A 46(6) . . . . ?
C23 C4 C23A C28A -139(7) . . . . ?
C23 C4 C23B C24B 73(5) . . . . ?
C23 C4 C23B C28B -102(5) . . . . ?
C23 C4 C23C C24C 23.0(16) . . . . ?
C23 C4 C23C C28C -155(3) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C23A C4 C23 C24 -126(6) . . . . ?
C23A C4 C23 C28 51(6) . . . . ?
C23A C4 C23B C24B 66(3) . . . . ?
C23A C4 C23B C28B -108(3) . . . . ?
C23A C4 C23C C24C 15(2) . . . . ?
C23A C4 C23C C28C -162(4) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
C23B C4 C23 C24 73(5) . . . . ?
C23B C4 C23 C28 -110(5) . . . . ?
C23B C4 C23A C24A 59(3) . . . . ?
C23B C4 C23A C28A -126(3) . . . . ?
C23B C4 C23C C24C 37.4(15) . . . . ?
C23B C4 C23C C28C -140(2) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C23B C28B C27B 0.0 . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C27B C28B C23B 0.0 . . . . ?
C28B C23B C24B C25B 0.0 . . . . ?
C23C C4 C23 C24 -150(2) . . . . ?
C23C C4 C23 C28 26.4(18) . . . . ?
C23C C4 C23A C24A -165(3) . . . . ?
C23C C4 C23A C28A 10(3) . . . . ?
C23C C4 C23B C24B 42.1(14) . . . . ?
C23C C4 C23B C28B -132.5(19) . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
C24C C23C C28C C27C 0.0 . . . . ?
C24C C25C C26C C27C 0.0 . . . . ?
C25C C26C C27C C28C 0.0 . . . . ?
C26C C27C C28C C23C 0.0 . . . . ?
C28C C23C C24C C25C 0.0 . . . . ?
C29 Si3 O2 Si2 118.43(12) . . . . ?
C29 Si3 O3 Si1 -126.61(11) . . . . ?
C29 Si3 C35 C36 -63.57(15) . . . . ?
C29 Si3 C35 C40 117.03(14) . . . . ?
C29 C30 C31 C32 -1.3(3) . . . . ?
C30 C29 C34 C33 -0.2(3) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C29 -0.5(3) . . . . ?
C34 C29 C30 C31 1.1(3) . . . . ?
C35 Si3 O2 Si2 -117.90(11) . . . . ?
C35 Si3 O3 Si1 109.31(12) . . . . ?
C35 Si3 C29 C30 129.03(16) . . . . ?
C35 Si3 C29 C34 -52.31(17) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C35 C40 C39 0.0(2) . . . . ?
C36 C37 C38 C39 -0.3(3) . . . . ?
C37 C38 C39 C40 0.1(3) . . . . ?
C38 C39 C40 C35 0.1(3) . . . . ?
C40 C35 C36 C37 -0.2(2) . . . . ?
C41 Si2 O1 Si1 106.77(12) . . . . ?
C41 Si2 O2 Si3 -112.36(12) . . . . ?
C41 Si2 C47 C48 -38.64(16) . . . . ?
C41 Si2 C47 C52 145.60(14) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C41 C46 C45 -1.3(3) . . . . ?
C42 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C46 1.5(3) . . . . ?
C44 C45 C46 C41 -0.4(3) . . . . ?
C46 C41 C42 C43 1.9(2) . . . . ?
C47 Si2 O1 Si1 -128.46(11) . . . . ?
C47 Si2 O2 Si3 124.06(11) . . . . ?
C47 Si2 C41 C42 -56.87(16) . . . . ?
C47 Si2 C41 C46 126.94(15) . . . . ?
C47 C48 C49 C50 -0.3(3) . . . . ?
C48 C47 C52 C51 -1.1(3) . . . . ?
C48 C49 C50 C51 -1.1(3) . . . . ?
C49 C50 C51 C52 1.5(3) . . . . ?
C50 C51 C52 C47 -0.3(3) . . . . ?
C52 C47 C48 C49 1.4(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 1010356'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_S1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H52 O4 Si4'
_chemical_formula_weight         949.37

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                   19.956(8)
_cell_length_b                   28.804(9)
_cell_length_c                   10.023(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.117(6)
_cell_angle_gamma                90
_cell_volume                     5633(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    0.149
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65866
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.261
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6489
_reflns_number_gt                5674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0522P)²+5.8699P] 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         6489
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.5000 0.21466(2) 0.7500 0.01628(11) Uani 1 2 d S T P . .
Si2 Si 0.50593(2) 0.29274(2) 0.53244(3) 0.01505(9) Uani 1 1 d . . . . .
Si3 Si 0.5000 0.37093(2) 0.7500 0.01653(11) Uani 1 2 d S T P . .
O1 O 0.49022(5) 0.24685(3) 0.61563(10) 0.0225(2) Uani 1 1 d . . . . .
O2 O 0.49107(5) 0.33870(3) 0.61575(9) 0.0225(2) Uani 1 1 d . . . . .
C1 C 0.43187(6) 0.17065(4) 0.74597(13) 0.0179(2) Uani 1 1 d . . . . .
C2 C 0.46195(6) 0.12843(4) 0.75110(13) 0.0185(2) Uani 1 1 d . . . . .
C3 C 0.36219(6) 0.18236(4) 0.76402(13) 0.0185(2) Uani 1 1 d . . . . .
C4 C 0.32649(7) 0.21827(5) 0.68622(14) 0.0225(3) Uani 1 1 d . . . . .
H4 H 0.3454 0.2324 0.6168 0.027 Uiso 1 1 calc R U . . .
C5 C 0.26392(7) 0.23364(5) 0.70869(15) 0.0281(3) Uani 1 1 d . . . . .
H5 H 0.2398 0.2575 0.6533 0.034 Uiso 1 1 calc R U . . .
C6 C 0.23661(7) 0.21413(5) 0.81190(16) 0.0287(3) Uani 1 1 d . . . . .
H6 H 0.1943 0.2252 0.8290 0.034 Uiso 1 1 calc R U . . .
C7 C 0.27121(7) 0.17842(5) 0.89022(16) 0.0297(3) Uani 1 1 d . . . . .
H7 H 0.2524 0.1649 0.9606 0.036 Uiso 1 1 calc R U . . .
C8 C 0.33311(7) 0.16245(5) 0.86611(15) 0.0257(3) Uani 1 1 d . . . . .
H8 H 0.3561 0.1377 0.9195 0.031 Uiso 1 1 calc R U . . .
C9 C 0.42583(6) 0.08412(4) 0.76422(14) 0.0214(3) Uani 1 1 d . . . . .
C10 C 0.36689(7) 0.07211(5) 0.66934(16) 0.0275(3) Uani 1 1 d . . . . .
H10 H 0.3516 0.0910 0.5911 0.033 Uiso 1 1 calc R U . . .
C11 C 0.33033(8) 0.03234(6) 0.6893(2) 0.0382(4) Uani 1 1 d . . . . .
H11 H 0.2905 0.0240 0.6237 0.046 Uiso 1 1 calc R U . . .
C12 C 0.35146(8) 0.00512(5) 0.8031(2) 0.0431(4) Uani 1 1 d . . . . .
H12 H 0.3257 -0.0215 0.8169 0.052 Uiso 1 1 calc R U . . .
C13 C 0.41011(9) 0.01654(6) 0.8974(2) 0.0419(4) Uani 1 1 d . . . . .
H13 H 0.4247 -0.0022 0.9760 0.050 Uiso 1 1 calc R U . . .
C14 C 0.44778(7) 0.05562(5) 0.87703(17) 0.0309(3) Uani 1 1 d . . . . .
H14 H 0.4888 0.0629 0.9407 0.037 Uiso 1 1 calc R U . . .
C15 C 0.44279(8) 0.29320(5) 0.36967(14) 0.0274(3) Uani 1 1 d . . . . .
H15A H 0.4488 0.2654 0.3169 0.041 Uiso 1 1 calc R U . . .
H15B H 0.4495 0.3210 0.3176 0.041 Uiso 1 1 calc R U . . .
H15C H 0.3964 0.2934 0.3878 0.041 Uiso 1 1 calc R U . . .
C16 C 0.59617(7) 0.29288(6) 0.51650(16) 0.0307(3) Uani 1 1 d . . . . .
H16A H 0.6260 0.2956 0.6073 0.046 Uiso 1 1 calc R U . . .
H16B H 0.6042 0.3192 0.4601 0.046 Uiso 1 1 calc R U . . .
H16C H 0.6064 0.2639 0.4737 0.046 Uiso 1 1 calc R U . . .
C17 C 0.43126(6) 0.41476(4) 0.73862(12) 0.0183(2) Uani 1 1 d . . . . .
C18 C 0.46138(6) 0.45713(4) 0.74707(12) 0.0179(2) Uani 1 1 d . . . . .
C19 C 0.35869(7) 0.40315(4) 0.73444(13) 0.0198(3) Uani 1 1 d . . . . .
C20 C 0.32358(7) 0.41875(5) 0.83259(14) 0.0254(3) Uani 1 1 d . . . . .
H20 H 0.3460 0.4384 0.9043 0.031 Uiso 1 1 calc R U . . .
C21 C 0.25601(8) 0.40566(6) 0.82585(16) 0.0324(3) Uani 1 1 d . . . . .
H21 H 0.2326 0.4164 0.8933 0.039 Uiso 1 1 calc R U . . .
C22 C 0.22240(8) 0.37722(6) 0.72197(18) 0.0345(3) Uani 1 1 d . . . . .
H22 H 0.1760 0.3686 0.7177 0.041 Uiso 1 1 calc R U . . .
C23 C 0.25663(8) 0.36139(5) 0.62434(16) 0.0311(3) Uani 1 1 d . . . . .
H23 H 0.2336 0.3421 0.5523 0.037 Uiso 1 1 calc R U . . .
C24 C 0.32448(7) 0.37369(5) 0.63141(14) 0.0251(3) Uani 1 1 d . . . . .
H24 H 0.3480 0.3620 0.5654 0.030 Uiso 1 1 calc R U . . .
C25 C 0.42389(7) 0.50124(4) 0.75525(12) 0.0190(2) Uani 1 1 d . . . . .
C26 C 0.44926(7) 0.53457(4) 0.85441(13) 0.0217(3) Uani 1 1 d . . . . .
H26 H 0.4926 0.5299 0.9137 0.026 Uiso 1 1 calc R U . . .
C27 C 0.41180(8) 0.57435(5) 0.86705(14) 0.0271(3) Uani 1 1 d . . . . .
H27 H 0.4295 0.5967 0.9350 0.033 Uiso 1 1 calc R U . . .
C28 C 0.34858(8) 0.58156(5) 0.78080(15) 0.0305(3) Uani 1 1 d . . . . .
H28 H 0.3227 0.6086 0.7902 0.037 Uiso 1 1 calc R U . . .
C29 C 0.32341(7) 0.54907(5) 0.68093(15) 0.0280(3) Uani 1 1 d . . . . .
H29 H 0.2803 0.5541 0.6213 0.034 Uiso 1 1 calc R U . . .
C30 C 0.36072(7) 0.50926(5) 0.66731(14) 0.0227(3) Uani 1 1 d . . . . .
H30 H 0.3432 0.4874 0.5978 0.027 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 1.6129(10) 2_656 ?
Si1 O1 1.6129(10) . ?
Si1 C1 1.8531(13) . ?
Si1 C1 1.8532(13) 2_656 ?
Si2 O2 1.6253(10) . ?
Si2 O1 1.6280(10) . ?
Si2 C15 1.8403(15) . ?
Si2 C16 1.8409(16) . ?
Si3 O2 1.6135(10) 2_656 ?
Si3 O2 1.6135(10) . ?
Si3 C17 1.8502(14) 2_656 ?
Si3 C17 1.8502(14) . ?
C1 C2 1.3523(17) . ?
C1 C3 1.4785(17) . ?
C2 C9 1.4852(17) . ?
C2 C2 1.524(2) 2_656 ?
C3 C4 1.3973(18) . ?
C3 C8 1.4007(18) . ?
C4 C5 1.3871(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.391(2) . ?
C9 C10 1.3921(19) . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.3550(17) . ?
C17 C19 1.4784(18) . ?
C18 C25 1.4856(17) . ?
C18 C18 1.530(3) 2_656 ?
C19 C20 1.3964(19) . ?
C19 C24 1.3986(19) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.3975(18) . ?
C25 C26 1.3980(18) . ?
C26 C27 1.3885(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3894(19) . ?
C29 H29 0.9500 . ?
C30 H30 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
O1 Si1 O1 109.83(8) 2_656 . ?
O1 Si1 C1 111.78(5) 2_656 . ?
O1 Si1 C1 114.55(5) . . ?
O1 Si1 C1 114.55(5) 2_656 2_656 ?
O1 Si1 C1 111.78(5) . 2_656 ?
C1 Si1 C1 93.67(8) . 2_656 ?
O2 Si2 O1 108.83(6) . . ?
O2 Si2 C15 106.54(6) . . ?
O1 Si2 C15 106.88(6) . . ?
O2 Si2 C16 109.27(6) . . ?
O1 Si2 C16 110.08(6) . . ?
C15 Si2 C16 115.04(7) . . ?
O2 Si3 O2 109.76(7) 2_656 . ?
O2 Si3 C17 112.99(5) 2_656 2_656 ?
O2 Si3 C17 113.24(5) . 2_656 ?
O2 Si3 C17 113.24(5) 2_656 . ?
O2 Si3 C17 112.99(5) . . ?
C17 Si3 C17 93.93(8) 2_656 . ?
Si1 O1 Si2 153.11(7) . . ?
Si3 O2 Si2 153.76(7) . . ?
C2 C1 C3 128.45(11) . . ?
C2 C1 Si1 107.25(9) . . ?
C3 C1 Si1 123.08(9) . . ?
C1 C2 C9 123.81(11) . . ?
C1 C2 C2 115.80(7) . 2_656 ?
C9 C2 C2 120.34(7) . 2_656 ?
C4 C3 C8 118.04(12) . . ?
C4 C3 C1 118.88(11) . . ?
C8 C3 C1 122.72(12) . . ?
C5 C4 C3 121.09(13) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 120.03(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.75(13) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.23(13) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 120.83(13) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C14 C9 C10 119.03(13) . . ?
C14 C9 C2 120.20(12) . . ?
C10 C9 C2 120.61(12) . . ?
C9 C10 C11 119.91(15) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.55(15) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.99(14) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.91(16) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.56(15) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 128.66(11) . . ?
C18 C17 Si3 107.30(9) . . ?
C19 C17 Si3 123.81(9) . . ?
C17 C18 C25 123.49(11) . . ?
C17 C18 C18 115.62(7) . 2_656 ?
C25 C18 C18 120.85(7) . 2_656 ?
C20 C19 C24 118.43(13) . . ?
C20 C19 C17 122.72(12) . . ?
C24 C19 C17 118.79(12) . . ?
C21 C20 C19 120.28(14) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.69(14) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.64(14) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.10(14) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.84(14) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C30 C25 C26 118.62(12) . . ?
C30 C25 C18 120.31(11) . . ?
C26 C25 C18 121.01(11) . . ?
C27 C26 C25 120.67(13) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 120.21(13) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 119.59(13) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.53(13) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 120.37(13) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Si1 O1 Si2 36.04(12) 2_656 . . . ?
C1 Si1 O1 Si2 162.79(13) . . . . ?
C1 Si1 O1 Si2 -92.25(15) 2_656 . . . ?
O2 Si2 O1 Si1 -55.01(15) . . . . ?
C15 Si2 O1 Si1 -169.71(14) . . . . ?
C16 Si2 O1 Si1 64.72(16) . . . . ?
O2 Si3 O2 Si2 -34.38(13) 2_656 . . . ?
C17 Si3 O2 Si2 92.92(16) 2_656 . . . ?
C17 Si3 O2 Si2 -161.82(14) . . . . ?
O1 Si2 O2 Si3 53.31(17) . . . . ?
C15 Si2 O2 Si3 168.23(15) . . . . ?
C16 Si2 O2 Si3 -66.91(16) . . . . ?
O1 Si1 C1 C2 -116.82(9) 2_656 . . . ?
O1 Si1 C1 C2 117.45(9) . . . . ?
C1 Si1 C1 C2 1.47(6) 2_656 . . . ?
O1 Si1 C1 C3 51.55(12) 2_656 . . . ?
O1 Si1 C1 C3 -74.19(12) . . . . ?
C1 Si1 C1 C3 169.84(13) 2_656 . . . ?
C3 C1 C2 C9 6.0(2) . . . . ?
Si1 C1 C2 C9 173.51(10) . . . . ?
C3 C1 C2 C2 -171.42(13) . . . 2_656 ?
Si1 C1 C2 C2 -3.88(17) . . . 2_656 ?
C2 C1 C3 C4 -144.29(14) . . . . ?
Si1 C1 C3 C4 49.94(16) . . . . ?
C2 C1 C3 C8 42.8(2) . . . . ?
Si1 C1 C3 C8 -122.97(12) . . . . ?
C8 C3 C4 C5 -0.4(2) . . . . ?
C1 C3 C4 C5 -173.61(12) . . . . ?
C3 C4 C5 C6 1.6(2) . . . . ?
C4 C5 C6 C7 -1.6(2) . . . . ?
C5 C6 C7 C8 0.4(2) . . . . ?
C6 C7 C8 C3 0.9(2) . . . . ?
C4 C3 C8 C7 -0.9(2) . . . . ?
C1 C3 C8 C7 172.10(13) . . . . ?
C1 C2 C9 C14 -118.53(15) . . . . ?
C2 C2 C9 C14 58.7(2) 2_656 . . . ?
C1 C2 C9 C10 56.91(19) . . . . ?
C2 C2 C9 C10 -125.82(16) 2_656 . . . ?
C14 C9 C10 C11 0.9(2) . . . . ?
C2 C9 C10 C11 -174.61(13) . . . . ?
C9 C10 C11 C12 0.9(2) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C10 C9 C14 C13 -2.2(2) . . . . ?
C2 C9 C14 C13 173.28(14) . . . . ?
C12 C13 C14 C9 1.8(3) . . . . ?
O2 Si3 C17 C18 115.58(9) 2_656 . . . ?
O2 Si3 C17 C18 -118.84(9) . . . . ?
C17 Si3 C17 C18 -1.52(6) 2_656 . . . ?
O2 Si3 C17 C19 -59.26(12) 2_656 . . . ?
O2 Si3 C17 C19 66.32(11) . . . . ?
C17 Si3 C17 C19 -176.37(13) 2_656 . . . ?
C19 C17 C18 C25 0.6(2) . . . . ?
Si3 C17 C18 C25 -173.88(9) . . . . ?
C19 C17 C18 C18 178.53(13) . . . 2_656 ?
Si3 C17 C18 C18 4.02(16) . . . 2_656 ?
C18 C17 C19 C20 -53.60(19) . . . . ?
Si3 C17 C19 C20 120.09(13) . . . . ?
C18 C17 C19 C24 129.24(14) . . . . ?
Si3 C17 C19 C24 -57.07(15) . . . . ?
C24 C19 C20 C21 -0.9(2) . . . . ?
C17 C19 C20 C21 -178.12(13) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C22 C23 C24 C19 -1.8(2) . . . . ?
C20 C19 C24 C23 1.9(2) . . . . ?
C17 C19 C24 C23 179.24(12) . . . . ?
C17 C18 C25 C30 -46.17(18) . . . . ?
C18 C18 C25 C30 136.03(15) 2_656 . . . ?
C17 C18 C25 C26 130.93(14) . . . . ?
C18 C18 C25 C26 -46.87(19) 2_656 . . . ?
C30 C25 C26 C27 1.32(19) . . . . ?
C18 C25 C26 C27 -175.83(12) . . . . ?
C25 C26 C27 C28 -0.2(2) . . . . ?
C26 C27 C28 C29 -0.7(2) . . . . ?
C27 C28 C29 C30 0.5(2) . . . . ?
C28 C29 C30 C25 0.7(2) . . . . ?
C26 C25 C30 C29 -1.56(19) . . . . ?
C18 C25 C30 C29 175.61(12) . . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-3


_database_code_depnum_ccdc_archive 'CCDC 1010359'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C80 H60 O4 Si4'
_chemical_formula_sum            'C80 H60 O4 Si4'
_chemical_formula_weight         1197.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.226(3)
_cell_length_b                   12.704(3)
_cell_length_c                   13.186(3)
_cell_angle_alpha                115.699(4)
_cell_angle_beta                 103.433(5)
_cell_angle_gamma                101.434(5)
_cell_volume                     1549.3(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0629 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.048
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.585
_diffrn_reflns_theta_min         1.837
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4769
_reflns_number_total             6424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 7.68A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2012)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+0.7211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.46742(5) 0.67087(5) 0.50771(5) 0.01439(13) Uani 1 1 d . . . . .
Si2 Si 0.33104(5) 0.45468(5) 0.55167(5) 0.01499(13) Uani 1 1 d . . . . .
O1 O 0.40733(13) 0.56853(12) 0.54040(12) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.40998(13) 0.35601(12) 0.53045(12) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.33762(18) 0.67828(18) 0.39726(17) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.31672(18) 0.78498(18) 0.46040(18) 0.0161(4) Uani 1 1 d . . . . .
C3 C 0.40873(19) 0.87069(18) 0.59092(18) 0.0159(4) Uani 1 1 d . . . . .
C4 C 0.50235(18) 0.83043(18) 0.63187(17) 0.0151(4) Uani 1 1 d . . . . .
C5 C 0.26221(19) 0.57650(19) 0.27190(18) 0.0181(4) Uani 1 1 d . . . . .
C6 C 0.3266(2) 0.5024(2) 0.20962(19) 0.0221(5) Uani 1 1 d . . . . .
H6 H 0.4171 0.5214 0.2475 0.027 Uiso 1 1 calc R . . . .
C7 C 0.2609(2) 0.4019(2) 0.0937(2) 0.0282(5) Uani 1 1 d . . . . .
H7 H 0.3065 0.3529 0.0529 0.034 Uiso 1 1 calc R . . . .
C8 C 0.1299(2) 0.3730(2) 0.0376(2) 0.0281(5) Uani 1 1 d . . . . .
H8 H 0.0847 0.3043 -0.0419 0.034 Uiso 1 1 calc R . . . .
C9 C 0.0646(2) 0.4447(2) 0.0978(2) 0.0272(5) Uani 1 1 d . . . . .
H9 H -0.0261 0.4242 0.0595 0.033 Uiso 1 1 calc R . . . .
C10 C 0.1295(2) 0.5460(2) 0.21320(19) 0.0226(5) Uani 1 1 d . . . . .
H10 H 0.0832 0.5950 0.2527 0.027 Uiso 1 1 calc R . . . .
C11 C 0.21039(19) 0.82446(18) 0.41338(17) 0.0168(4) Uani 1 1 d . . . . .
C12 C 0.10728(19) 0.82480(19) 0.45449(19) 0.0203(5) Uani 1 1 d . . . . .
H12 H 0.1055 0.8010 0.5134 0.024 Uiso 1 1 calc R . . . .
C13 C 0.0070(2) 0.8595(2) 0.4103(2) 0.0249(5) Uani 1 1 d . . . . .
H13 H -0.0639 0.8586 0.4381 0.030 Uiso 1 1 calc R . . . .
C14 C 0.0101(2) 0.8955(2) 0.3258(2) 0.0282(5) Uani 1 1 d . . . . .
H14 H -0.0586 0.9194 0.2954 0.034 Uiso 1 1 calc R . . . .
C15 C 0.1129(2) 0.8968(2) 0.2855(2) 0.0278(5) Uani 1 1 d . . . . .
H15 H 0.1153 0.9224 0.2280 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2128(2) 0.8607(2) 0.32872(19) 0.0229(5) Uani 1 1 d . . . . .
H16 H 0.2830 0.8609 0.3001 0.027 Uiso 1 1 calc R . . . .
C17 C 0.38818(18) 0.98919(18) 0.66216(18) 0.0160(4) Uani 1 1 d . . . . .
C18 C 0.40841(19) 1.08356(19) 0.63466(19) 0.0200(4) Uani 1 1 d . . . . .
H18 H 0.4328 1.0716 0.5672 0.024 Uiso 1 1 calc R . . . .
C19 C 0.3934(2) 1.1950(2) 0.7048(2) 0.0240(5) Uani 1 1 d . . . . .
H19 H 0.4095 1.2598 0.6865 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3549(2) 1.2118(2) 0.8015(2) 0.0261(5) Uani 1 1 d . . . . .
H20 H 0.3440 1.2880 0.8493 0.031 Uiso 1 1 calc R . . . .
C21 C 0.3323(2) 1.1178(2) 0.82832(19) 0.0239(5) Uani 1 1 d . . . . .
H21 H 0.3048 1.1289 0.8940 0.029 Uiso 1 1 calc R . . . .
C22 C 0.34970(19) 1.00757(19) 0.75984(18) 0.0195(4) Uani 1 1 d . . . . .
H22 H 0.3353 0.9437 0.7796 0.023 Uiso 1 1 calc R . . . .
C23 C 0.61067(19) 0.89473(18) 0.74955(17) 0.0165(4) Uani 1 1 d . . . . .
C24 C 0.6535(2) 1.02201(19) 0.83335(18) 0.0209(5) Uani 1 1 d . . . . .
H24 H 0.6080 1.0722 0.8180 0.025 Uiso 1 1 calc R . . . .
C25 C 0.7610(2) 1.0756(2) 0.93794(19) 0.0251(5) Uani 1 1 d . . . . .
H25 H 0.7886 1.1622 0.9933 0.030 Uiso 1 1 calc R . . . .
C26 C 0.8292(2) 1.0048(2) 0.96314(19) 0.0260(5) Uani 1 1 d . . . . .
H26 H 0.9030 1.0423 1.0353 0.031 Uiso 1 1 calc R . . . .
C27 C 0.7887(2) 0.8792(2) 0.88214(19) 0.0243(5) Uani 1 1 d . . . . .
H27 H 0.8345 0.8295 0.8983 0.029 Uiso 1 1 calc R . . . .
C28 C 0.6813(2) 0.8256(2) 0.77744(18) 0.0201(4) Uani 1 1 d . . . . .
H28 H 0.6546 0.7390 0.7226 0.024 Uiso 1 1 calc R . . . .
C29 C 0.16547(19) 0.37120(19) 0.43637(17) 0.0170(4) Uani 1 1 d . . . . .
C30 C 0.1081(2) 0.2420(2) 0.37822(18) 0.0212(5) Uani 1 1 d . . . . .
H30 H 0.1565 0.1949 0.3961 0.025 Uiso 1 1 calc R . . . .
C31 C -0.0177(2) 0.1820(2) 0.29522(19) 0.0249(5) Uani 1 1 d . . . . .
H31 H -0.0552 0.0941 0.2564 0.030 Uiso 1 1 calc R . . . .
C32 C -0.0893(2) 0.2495(2) 0.26862(19) 0.0247(5) Uani 1 1 d . . . . .
H32 H -0.1761 0.2080 0.2120 0.030 Uiso 1 1 calc R . . . .
C33 C -0.0354(2) 0.3768(2) 0.3237(2) 0.0261(5) Uani 1 1 d . . . . .
H33 H -0.0843 0.4231 0.3047 0.031 Uiso 1 1 calc R . . . .
C34 C 0.0911(2) 0.4366(2) 0.40728(19) 0.0220(5) Uani 1 1 d . . . . .
H34 H 0.1278 0.5245 0.4456 0.026 Uiso 1 1 calc R . . . .
C35 C 0.32633(19) 0.51898(19) 0.70611(18) 0.0180(4) Uani 1 1 d . . . . .
C36 C 0.2533(2) 0.4423(2) 0.7357(2) 0.0248(5) Uani 1 1 d . . . . .
H36 H 0.2074 0.3573 0.6763 0.030 Uiso 1 1 calc R . . . .
C37 C 0.2455(3) 0.4864(2) 0.8490(2) 0.0347(6) Uani 1 1 d . . . . .
H37 H 0.1952 0.4322 0.8672 0.042 Uiso 1 1 calc R . . . .
C38 C 0.3116(2) 0.6102(3) 0.9359(2) 0.0379(6) Uani 1 1 d . . . . .
H38 H 0.3080 0.6411 1.0145 0.045 Uiso 1 1 calc R . . . .
C39 C 0.3824(2) 0.6883(2) 0.9081(2) 0.0360(6) Uani 1 1 d . . . . .
H39 H 0.4265 0.7736 0.9672 0.043 Uiso 1 1 calc R . . . .
C40 C 0.3898(2) 0.6433(2) 0.7944(2) 0.0271(5) Uani 1 1 d . . . . .
H40 H 0.4390 0.6984 0.7764 0.033 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 O1 1.6140(14) . ?
Si1 O2 1.6196(14) 2_666 ?
Si1 C1 1.855(2) . ?
Si1 C4 1.858(2) . ?
Si2 O1 1.6130(14) . ?
Si2 O2 1.6390(14) . ?
Si2 C29 1.843(2) . ?
Si2 C35 1.855(2) . ?
O2 Si1 1.6196(14) 2_666 ?
C1 C2 1.350(3) . ?
C1 C5 1.478(3) . ?
C2 C3 1.522(3) . ?
C2 C11 1.491(3) . ?
C3 C4 1.359(3) . ?
C3 C17 1.488(3) . ?
C4 C23 1.478(3) . ?
C5 C6 1.399(3) . ?
C5 C10 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.375(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 C16 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 C22 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(3) . ?
C23 C28 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(3) . ?
C29 C34 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 C40 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C40 H40 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
O1 Si1 O2 108.49(7) . 2_666 ?
O1 Si1 C1 110.56(8) . . ?
O1 Si1 C4 110.71(8) . . ?
O2 Si1 C1 116.26(8) 2_666 . ?
O2 Si1 C4 115.51(8) 2_666 . ?
C1 Si1 C4 94.77(9) . . ?
O1 Si2 O2 109.27(7) . . ?
O1 Si2 C29 110.95(8) . . ?
O1 Si2 C35 107.94(9) . . ?
O2 Si2 C29 107.95(9) . . ?
O2 Si2 C35 109.48(8) . . ?
C29 Si2 C35 111.24(9) . . ?
Si2 O1 Si1 171.01(10) . . ?
Si1 O2 Si2 141.20(9) 2_666 . ?
C2 C1 Si1 105.69(14) . . ?
C2 C1 C5 128.82(18) . . ?
C5 C1 Si1 124.86(14) . . ?
C1 C2 C3 116.86(17) . . ?
C1 C2 C11 125.45(18) . . ?
C11 C2 C3 117.68(17) . . ?
C4 C3 C2 116.18(18) . . ?
C4 C3 C17 125.94(18) . . ?
C17 C3 C2 117.87(16) . . ?
C3 C4 Si1 105.71(15) . . ?
C3 C4 C23 129.33(19) . . ?
C23 C4 Si1 124.97(14) . . ?
C6 C5 C1 118.00(18) . . ?
C10 C5 C1 124.23(19) . . ?
C10 C5 C6 117.70(19) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.5(2) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.5(2) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C2 119.88(18) . . ?
C16 C11 C2 120.84(18) . . ?
C16 C11 C12 119.28(18) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.46(19) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.2(2) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C3 121.46(18) . . ?
C18 C17 C22 118.77(19) . . ?
C22 C17 C3 119.76(18) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.58(19) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.62(19) . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C4 125.02(18) . . ?
C28 C23 C4 118.05(18) . . ?
C28 C23 C24 116.82(19) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 118.9 . . ?
C27 C28 C23 122.2(2) . . ?
C27 C28 H28 118.9 . . ?
C30 C29 Si2 122.10(15) . . ?
C34 C29 Si2 120.32(16) . . ?
C34 C29 C30 117.54(19) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.3(2) . . ?
C34 C33 H33 120.3 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.7(2) . . ?
C33 C34 H34 119.2 . . ?
C36 C35 Si2 119.71(16) . . ?
C40 C35 Si2 122.77(16) . . ?
C40 C35 C36 117.5(2) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(2) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.5(2) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.4 . . ?
C39 C40 C35 121.1(2) . . ?
C39 C40 H40 119.4 . . ?

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
Si1 C1 C2 C3 6.5(2) . . . . ?
Si1 C1 C2 C11 -172.58(16) . . . . ?
Si1 C1 C5 C6 -36.0(2) . . . . ?
Si1 C1 C5 C10 141.15(18) . . . . ?
Si1 C4 C23 C24 166.42(16) . . . . ?
Si1 C4 C23 C28 -9.7(3) . . . . ?
Si2 C29 C30 C31 177.70(16) . . . . ?
Si2 C29 C34 C33 -177.89(16) . . . . ?
Si2 C35 C36 C37 -179.18(17) . . . . ?
Si2 C35 C40 C39 179.02(17) . . . . ?
O1 Si1 C1 C2 106.18(14) . . . . ?
O1 Si1 C1 C5 -65.40(18) . . . . ?
O1 Si1 C4 C3 -106.49(14) . . . . ?
O1 Si1 C4 C23 72.95(17) . . . . ?
O1 Si2 O2 Si1 -6.25(17) . . . 2_666 ?
O1 Si2 C29 C30 142.38(16) . . . . ?
O1 Si2 C29 C34 -39.88(18) . . . . ?
O1 Si2 C35 C36 172.81(15) . . . . ?
O1 Si2 C35 C40 -4.90(19) . . . . ?
O2 Si1 C1 C2 -129.58(13) 2_666 . . . ?
O2 Si1 C1 C5 58.83(18) 2_666 . . . ?
O2 Si1 C4 C3 129.73(13) 2_666 . . . ?
O2 Si1 C4 C23 -50.83(18) 2_666 . . . ?
O2 Si2 C29 C30 22.68(19) . . . . ?
O2 Si2 C29 C34 -159.58(15) . . . . ?
O2 Si2 C35 C36 -68.34(18) . . . . ?
O2 Si2 C35 C40 113.95(17) . . . . ?
C1 Si1 C4 C3 7.60(14) . . . . ?
C1 Si1 C4 C23 -172.96(16) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C17 179.65(17) . . . . ?
C1 C2 C11 C12 109.0(2) . . . . ?
C1 C2 C11 C16 -70.8(3) . . . . ?
C1 C5 C6 C7 177.14(19) . . . . ?
C1 C5 C10 C9 -176.38(19) . . . . ?
C2 C1 C5 C6 154.5(2) . . . . ?
C2 C1 C5 C10 -28.4(3) . . . . ?
C2 C3 C4 Si1 -5.3(2) . . . . ?
C2 C3 C4 C23 175.28(18) . . . . ?
C2 C3 C17 C18 -67.0(2) . . . . ?
C2 C3 C17 C22 113.9(2) . . . . ?
C2 C11 C12 C13 -179.07(19) . . . . ?
C2 C11 C16 C15 179.8(2) . . . . ?
C3 C2 C11 C12 -70.1(2) . . . . ?
C3 C2 C11 C16 110.1(2) . . . . ?
C3 C4 C23 C24 -14.3(3) . . . . ?
C3 C4 C23 C28 169.59(19) . . . . ?
C3 C17 C18 C19 -177.62(19) . . . . ?
C3 C17 C22 C21 178.88(19) . . . . ?
C4 Si1 C1 C2 -8.05(15) . . . . ?
C4 Si1 C1 C5 -179.63(16) . . . . ?
C4 C3 C17 C18 113.5(2) . . . . ?
C4 C3 C17 C22 -65.5(3) . . . . ?
C4 C23 C24 C25 -175.86(19) . . . . ?
C4 C23 C28 C27 176.28(18) . . . . ?
C5 C1 C2 C3 177.66(18) . . . . ?
C5 C1 C2 C11 -1.4(3) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C5 C10 C9 0.7(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C5 -1.0(3) . . . . ?
C10 C5 C6 C7 -0.2(3) . . . . ?
C11 C2 C3 C4 178.30(17) . . . . ?
C11 C2 C3 C17 -1.2(3) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C11 -0.7(3) . . . . ?
C16 C11 C12 C13 0.8(3) . . . . ?
C17 C3 C4 Si1 174.13(16) . . . . ?
C17 C3 C4 C23 -5.3(3) . . . . ?
C17 C18 C19 C20 -1.5(3) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C17 -1.0(3) . . . . ?
C22 C17 C18 C19 1.4(3) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C23 0.0(3) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?
C29 Si2 O2 Si1 114.50(15) . . . 2_666 ?
C29 Si2 C35 C36 50.88(19) . . . . ?
C29 Si2 C35 C40 -126.83(17) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C29 C34 C33 -0.1(3) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C32 C33 C34 C29 0.5(3) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
C35 Si2 O2 Si1 -124.27(14) . . . 2_666 ?
C35 Si2 C29 C30 -97.45(18) . . . . ?
C35 Si2 C29 C34 80.28(18) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C35 C40 C39 1.3(3) . . . . ?
C36 C37 C38 C39 1.0(4) . . . . ?
C37 C38 C39 C40 -1.1(4) . . . . ?
C38 C39 C40 C35 -0.1(4) . . . . ?
C40 C35 C36 C37 -1.3(3) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 1010358'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C30 H26 O2 Si2)'
_chemical_formula_sum            'C60 H52 O4 Si4'
_chemical_formula_weight         949.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.373(7)
_cell_length_b                   12.616(6)
_cell_length_c                   18.679(7)
_cell_angle_alpha                75.714(15)
_cell_angle_beta                 73.48(2)
_cell_angle_gamma                66.738(15)
_cell_volume                     2538(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4399
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8860
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0657 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8860.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.039
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25301
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.722
_diffrn_reflns_theta_min         1.778
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6867
_reflns_number_total             9643
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 Ver. 2013.2-0 (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9643
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+1.3684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H10 of C10, H7 of C7, H12 of C12, H9 of C9, H15 of C15, H16 of C16, H14 of
  C14, H13 of C13, H6 of C6, H8 of C8, H18B of C18B, H19B of C19B, H28' of C28',
   H27' of C27', H26' of C26', H25' of C25', H24' of C24', H21B of C21B, H20B
  of C20B, H7' of C7', H22B of C22B, H8' of C8', H18' of C18', H19' of C19',
  H20' of C20', H21' of C21', H22' of C22', H16' of C16', H15' of C15', H14' of
  C14', H13' of C13', H12' of C12', H10' of C10', H9' of C9', H28 of C28, H27
  of C27, H26 of C26, H25 of C25, H24 of C24, H22A of C22A, H21A of C21A, H19
  of C19, H20 of C20, H21 of C21, H22 of C22, H18A of C18A, H19A of C19A, H20A
  of C20A, H6' of C6', H18 of C18
 At 1.5 times of:
  {H30F,H30D,H30E} of C30', {H29D,H29E,H29F} of C29', {H29A,H29B,H29C} of C29,
   {H30A,H30B,H30C} of C30
2. Restrained distances
 C3-C17A ~ C3-C17 ~ C3'-C17B ~ C3'-C17'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C17' ~ C22' ~ C18' ~ C19' ~ C20' ~ C19B ~ C20B ~ C18B ~ C17B ~ C22B ~ C21' ~ C21B: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
C17 ~ C19 ~ C20 ~ C18 ~ C22 ~ C21 ~ C22A ~ C17A ~ C18A ~ C19A ~ C20A ~ C21A: within 1.7A with sigma of 0.0025 and sigma for terminal atoms of 0.005
4. Others
 Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(H21)=Sof(C22)=Sof(H22)=1-Sof(C18)=1-Sof(C18)=1-Sof(C18)=1-Sof(C18)=1-
 Sof(C18)=1-Sof(C18)=1-Sof(C18)=1-Sof(C18)=1-Sof(C18)=1-Sof(C18)=1-Sof(C18)
 Sof(C17')=Sof(C22')=Sof(H22')=Sof(C21')=Sof(H21')=Sof(C20')=Sof(H20')=
 Sof(C19')=Sof(H19')=Sof(C18')=Sof(H18')=1-Sof(C22')=1-Sof(C22')=1-Sof(C22')=1-
 Sof(C22')=1-Sof(C22')=1-Sof(C22')=1-Sof(C22')=1-Sof(C22')=1-Sof(C22')=1-
 Sof(C22')=1-Sof(C22')
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C6'(H6'), C7'(H7'), C8'(H8'), C9'(H9'),
 C10'(H10'), C12'(H12'), C13'(H13'), C14'(H14'), C15'(H15'), C16'(H16'),
 C22'(H22'), C21'(H21'), C20'(H20'), C19'(H19'), C18'(H18'), C22B(H22B),
 C21B(H21B), C20B(H20B), C19B(H19B), C18B(H18B), C24'(H24'), C25'(H25'),
 C26'(H26'), C27'(H27'), C28'(H28')
5.b Fitted hexagon refined as free rotating group:
 C17(C18,C19,C20,C21,C22), C17A(C18A,C19A,C20A,C21A,C22A), C17'(C22',C21',C20',
 C19',C18'), C17B(C22B,C21B,C20B,C19B,C18B)
5.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C29'(H29D,H29E,H29F), C30'(H30F,
 H30D,H30E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.31406(6) 1.00853(6) 0.56411(4) 0.01510(16) Uani 1 1 d . . . . .
Si2 Si 0.47510(6) 0.94640(6) 0.40571(4) 0.01565(16) Uani 1 1 d . . . . .
O1 O 0.37244(14) 1.00910(14) 0.47450(9) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.59200(14) 0.98422(14) 0.39413(9) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.1629(2) 1.1233(2) 0.58404(14) 0.0156(5) Uani 1 1 d . . . . .
C2 C 0.0829(2) 1.0676(2) 0.61520(14) 0.0165(5) Uani 1 1 d . . . . .
C3 C 0.1350(2) 0.9356(2) 0.62392(14) 0.0173(5) Uani 1 1 d D . . . .
C4 C 0.2563(2) 0.8866(2) 0.60510(14) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.1385(2) 1.2495(2) 0.57803(14) 0.0163(5) Uani 1 1 d . . . . .
C6 C 0.1916(2) 1.3087(2) 0.51353(15) 0.0212(6) Uani 1 1 d . . . . .
H6 H 0.2418 1.2681 0.4727 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1724(2) 1.4262(2) 0.50790(16) 0.0268(6) Uani 1 1 d . . . . .
H7 H 0.2079 1.4658 0.4630 0.032 Uiso 1 1 calc R U . . .
C8 C 0.1018(2) 1.4856(2) 0.56734(17) 0.0282(6) Uani 1 1 d . . . . .
H8 H 0.0883 1.5662 0.5634 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0509(2) 1.4278(2) 0.63261(17) 0.0268(6) Uani 1 1 d . . . . .
H9 H 0.0035 1.4684 0.6740 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0684(2) 1.3108(2) 0.63810(15) 0.0227(6) Uani 1 1 d . . . . .
H10 H 0.0324 1.2719 0.6831 0.027 Uiso 1 1 calc R U . . .
C11 C -0.0497(2) 1.1267(2) 0.63977(14) 0.0155(5) Uani 1 1 d . . . . .
C12 C -0.1129(2) 1.2161(2) 0.59056(15) 0.0198(6) Uani 1 1 d . . . . .
H12 H -0.0714 1.2403 0.5420 0.024 Uiso 1 1 calc R U . . .
C13 C -0.2369(2) 1.2705(2) 0.61211(15) 0.0221(6) Uani 1 1 d . . . . .
H13 H -0.2794 1.3318 0.5782 0.027 Uiso 1 1 calc R U . . .
C14 C -0.2983(2) 1.2359(2) 0.68234(15) 0.0221(6) Uani 1 1 d . . . . .
H14 H -0.3829 1.2728 0.6968 0.027 Uiso 1 1 calc R U . . .
C15 C -0.2356(2) 1.1472(2) 0.73162(15) 0.0215(6) Uani 1 1 d . . . . .
H15 H -0.2775 1.1235 0.7802 0.026 Uiso 1 1 calc R U . . .
C16 C -0.1125(2) 1.0926(2) 0.71077(14) 0.0194(5) Uani 1 1 d . . . . .
H16 H -0.0705 1.0315 0.7450 0.023 Uiso 1 1 calc R U . . .
C17 C 0.0508(6) 0.8697(5) 0.6461(4) 0.0258(9) Uani 0.528(7) 1 d DG U P A 1
C18 C -0.0298(5) 0.8926(4) 0.6007(4) 0.0254(8) Uani 0.528(7) 1 d G U P A 1
H18 H -0.0389 0.9569 0.5608 0.031 Uiso 0.528(7) 1 calc R U P A 1
C19 C -0.0971(4) 0.8212(4) 0.6135(3) 0.0290(10) Uani 0.528(7) 1 d G U P A 1
H19 H -0.1522 0.8368 0.5824 0.035 Uiso 0.528(7) 1 calc R U P A 1
C20 C -0.0838(4) 0.7271(4) 0.6717(3) 0.0290(10) Uani 0.528(7) 1 d G U P A 1
H20 H -0.1297 0.6783 0.6805 0.035 Uiso 0.528(7) 1 calc R U P A 1
C21 C -0.0032(4) 0.7042(4) 0.7172(3) 0.0297(10) Uani 0.528(7) 1 d G U P A 1
H21 H 0.0059 0.6399 0.7570 0.036 Uiso 0.528(7) 1 calc R U P A 1
C22 C 0.0641(5) 0.7756(5) 0.7044(4) 0.0272(9) Uani 0.528(7) 1 d G U P A 1
H22 H 0.1192 0.7600 0.7354 0.033 Uiso 0.528(7) 1 calc R U P A 1
C17A C 0.0576(7) 0.8614(6) 0.6543(5) 0.0257(9) Uani 0.472(7) 1 d DG U P A 2
C18A C -0.0268(6) 0.8651(5) 0.6171(4) 0.0271(9) Uani 0.472(7) 1 d G U P A 2
H18A H -0.0433 0.9218 0.5737 0.033 Uiso 0.472(7) 1 calc R U P A 2
C19A C -0.0870(4) 0.7859(5) 0.6434(3) 0.0280(9) Uani 0.472(7) 1 d G U P A 2
H19A H -0.1447 0.7884 0.6180 0.034 Uiso 0.472(7) 1 calc R U P A 2
C20A C -0.0629(4) 0.7030(4) 0.7069(4) 0.0290(11) Uani 0.472(7) 1 d G U P A 2
H20A H -0.1040 0.6489 0.7249 0.035 Uiso 0.472(7) 1 calc R U P A 2
C21A C 0.0215(5) 0.6993(5) 0.7441(3) 0.0305(11) Uani 0.472(7) 1 d G U P A 2
H21A H 0.0380 0.6427 0.7875 0.037 Uiso 0.472(7) 1 calc R U P A 2
C22A C 0.0817(6) 0.7785(6) 0.7178(4) 0.0277(9) Uani 0.472(7) 1 d G U P A 2
H22A H 0.1394 0.7760 0.7432 0.033 Uiso 0.472(7) 1 calc R U P A 2
C23 C 0.3258(2) 0.7608(2) 0.60428(14) 0.0167(5) Uani 1 1 d . . . . .
C24 C 0.2907(2) 0.6908(2) 0.57440(14) 0.0179(5) Uani 1 1 d . . . . .
H24 H 0.2186 0.7239 0.5557 0.021 Uiso 1 1 calc R U . . .
C25 C 0.3592(2) 0.5747(2) 0.57182(14) 0.0210(6) Uani 1 1 d . . . . .
H25 H 0.3340 0.5284 0.5515 0.025 Uiso 1 1 calc R U . . .
C26 C 0.4642(2) 0.5250(2) 0.59860(15) 0.0242(6) Uani 1 1 d . . . . .
H26 H 0.5112 0.4449 0.5968 0.029 Uiso 1 1 calc R U . . .
C27 C 0.5004(2) 0.5925(2) 0.62800(15) 0.0262(6) Uani 1 1 d . . . . .
H27 H 0.5726 0.5585 0.6466 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4325(2) 0.7096(2) 0.63065(15) 0.0210(6) Uani 1 1 d . . . . .
H28 H 0.4589 0.7553 0.6506 0.025 Uiso 1 1 calc R U . . .
C29 C 0.4164(2) 1.0057(2) 0.31855(15) 0.0241(6) Uani 1 1 d . . . . .
H29A H 0.3390 0.9958 0.3266 0.036 Uiso 1 1 calc R U . . .
H29B H 0.4736 0.9640 0.2775 0.036 Uiso 1 1 calc R U . . .
H29C H 0.4055 1.0889 0.3050 0.036 Uiso 1 1 calc R U . . .
C30 C 0.5198(2) 0.7864(2) 0.42680(15) 0.0236(6) Uani 1 1 d . . . . .
H30A H 0.5506 0.7582 0.4735 0.035 Uiso 1 1 calc R U . . .
H30B H 0.5828 0.7517 0.3851 0.035 Uiso 1 1 calc R U . . .
H30C H 0.4499 0.7640 0.4331 0.035 Uiso 1 1 calc R U . . .
Si1' Si 0.56485(6) 0.15186(6) 0.96889(4) 0.02073(17) Uani 1 1 d . . . . .
Si2' Si 0.67476(6) -0.10962(6) 0.94066(4) 0.02086(17) Uani 1 1 d . . . . .
O1' O 0.62587(16) 0.03194(15) 0.93310(10) 0.0263(4) Uani 1 1 d . . . . .
O2' O 0.55791(15) -0.15131(15) 0.97076(10) 0.0248(4) Uani 1 1 d . . . . .
C1' C 0.5427(2) 0.2835(2) 0.89446(14) 0.0202(6) Uani 1 1 d . . . . .
C2' C 0.6182(2) 0.3350(2) 0.89865(15) 0.0214(6) Uani 1 1 d . . . . .
C3' C 0.6948(2) 0.2754(2) 0.95715(15) 0.0235(6) Uani 1 1 d D . . . .
C4' C 0.6750(2) 0.1814(2) 1.00479(15) 0.0231(6) Uani 1 1 d . . . . .
C5' C 0.4547(2) 0.3241(2) 0.84593(14) 0.0215(6) Uani 1 1 d . . . . .
C6' C 0.4199(2) 0.2423(2) 0.82802(15) 0.0267(6) Uani 1 1 d . . . . .
H6' H 0.4557 0.1619 0.8463 0.032 Uiso 1 1 calc R U . . .
C7' C 0.3351(3) 0.2752(3) 0.78457(16) 0.0328(7) Uani 1 1 d . . . . .
H7' H 0.3139 0.2176 0.7730 0.039 Uiso 1 1 calc R U . . .
C8' C 0.2814(3) 0.3910(3) 0.75803(16) 0.0340(7) Uani 1 1 d . . . . .
H8' H 0.2225 0.4141 0.7284 0.041 Uiso 1 1 calc R U . . .
C9' C 0.3138(2) 0.4738(3) 0.77483(17) 0.0333(7) Uani 1 1 d . . . . .
H9' H 0.2773 0.5540 0.7563 0.040 Uiso 1 1 calc R U . . .
C10' C 0.3986(2) 0.4410(2) 0.81812(16) 0.0290(6) Uani 1 1 d . . . . .
H10' H 0.4192 0.4992 0.8292 0.035 Uiso 1 1 calc R U . . .
C11' C 0.6313(2) 0.4450(2) 0.85182(15) 0.0232(6) Uani 1 1 d . . . . .
C12' C 0.5820(3) 0.5473(3) 0.88358(19) 0.0386(8) Uani 1 1 d . . . . .
H12' H 0.5383 0.5468 0.9344 0.046 Uiso 1 1 calc R U . . .
C13' C 0.5960(3) 0.6489(3) 0.8420(2) 0.0487(9) Uani 1 1 d . . . . .
H13' H 0.5618 0.7184 0.8640 0.058 Uiso 1 1 calc R U . . .
C14' C 0.6600(3) 0.6499(3) 0.7682(2) 0.0416(8) Uani 1 1 d . . . . .
H14' H 0.6680 0.7207 0.7390 0.050 Uiso 1 1 calc R U . . .
C15' C 0.7124(3) 0.5484(3) 0.73644(17) 0.0319(7) Uani 1 1 d . . . . .
H15' H 0.7585 0.5487 0.6862 0.038 Uiso 1 1 calc R U . . .
C16' C 0.6971(2) 0.4463(2) 0.77850(16) 0.0266(6) Uani 1 1 d . . . . .
H16' H 0.7322 0.3766 0.7567 0.032 Uiso 1 1 calc R U . . .
C17' C 0.7847(5) 0.3275(6) 0.9567(4) 0.0319(9) Uani 0.722(11) 1 d DG U P B 1
C22' C 0.8835(6) 0.3191(6) 0.8969(4) 0.0375(10) Uani 0.722(11) 1 d G U P B 1
H22' H 0.8992 0.2721 0.8599 0.045 Uiso 0.722(11) 1 calc R U P B 1
C21' C 0.9591(4) 0.3793(5) 0.8913(3) 0.0479(12) Uani 0.722(11) 1 d G U P B 1
H21' H 1.0266 0.3735 0.8504 0.058 Uiso 0.722(11) 1 calc R U P B 1
C20' C 0.9361(4) 0.4480(5) 0.9455(3) 0.0476(11) Uani 0.722(11) 1 d G U P B 1
H20' H 0.9878 0.4892 0.9417 0.057 Uiso 0.722(11) 1 calc R U P B 1
C19' C 0.8374(4) 0.4565(5) 1.0053(3) 0.0475(11) Uani 0.722(11) 1 d G U P B 1
H19' H 0.8216 0.5035 1.0424 0.057 Uiso 0.722(11) 1 calc R U P B 1
C18' C 0.7617(4) 0.3963(5) 1.0110(3) 0.0420(11) Uani 0.722(11) 1 d G U P B 1
H18' H 0.6942 0.4021 1.0519 0.050 Uiso 0.722(11) 1 calc R U P B 1
C17B C 0.7838(14) 0.3250(16) 0.9607(11) 0.0359(18) Uani 0.278(11) 1 d DG U P B
2
C22B C 0.8812(16) 0.3199(17) 0.9003(10) 0.0382(17) Uani 0.278(11) 1 d G U P B 2
H22B H 0.8871 0.2898 0.8569 0.046 Uiso 0.278(11) 1 calc R U P B 2
C21B C 0.9701(11) 0.3589(13) 0.9033(7) 0.0452(17) Uani 0.278(11) 1 d G U P B 2
H21B H 1.0367 0.3555 0.8620 0.054 Uiso 0.278(11) 1 calc R U P B 2
C20B C 0.9615(9) 0.4031(13) 0.9667(8) 0.0503(17) Uani 0.278(11) 1 d G U P B 2
H20B H 1.0223 0.4297 0.9688 0.060 Uiso 0.278(11) 1 calc R U P B 2
C19B C 0.8641(10) 0.4082(14) 1.0271(7) 0.0473(17) Uani 0.278(11) 1 d G U P B 2
H19B H 0.8582 0.4383 1.0705 0.057 Uiso 0.278(11) 1 calc R U P B 2
C18B C 0.7752(9) 0.3692(13) 1.0241(9) 0.0396(17) Uani 0.278(11) 1 d G U P B 2
H18B H 0.7085 0.3726 1.0654 0.048 Uiso 0.278(11) 1 calc R U P B 2
C23' C 0.7387(2) 0.1118(2) 1.06603(15) 0.0259(6) Uani 1 1 d . . . . .
C24' C 0.6749(3) 0.0707(2) 1.13491(16) 0.0301(7) Uani 1 1 d . . . . .
H24' H 0.5918 0.0853 1.1404 0.036 Uiso 1 1 calc R U . . .
C25' C 0.7295(3) 0.0099(3) 1.19472(17) 0.0354(7) Uani 1 1 d . . . . .
H25' H 0.6833 -0.0142 1.2414 0.042 Uiso 1 1 calc R U . . .
C26' C 0.8508(3) -0.0161(3) 1.18712(17) 0.0395(8) Uani 1 1 d . . . . .
H26' H 0.8889 -0.0590 1.2282 0.047 Uiso 1 1 calc R U . . .
C27' C 0.9167(3) 0.0206(3) 1.11926(18) 0.0463(9) Uani 1 1 d . . . . .
H27' H 1.0007 0.0019 1.1134 0.056 Uiso 1 1 calc R U . . .
C28' C 0.8611(3) 0.0846(3) 1.05954(17) 0.0377(8) Uani 1 1 d . . . . .
H28' H 0.9074 0.1102 1.0135 0.045 Uiso 1 1 calc R U . . .
C29' C 0.7469(3) -0.1493(3) 0.84627(16) 0.0333(7) Uani 1 1 d . . . . .
H29D H 0.6892 -0.1112 0.8130 0.050 Uiso 1 1 calc R U . . .
H29E H 0.7735 -0.2342 0.8493 0.050 Uiso 1 1 calc R U . . .
H29F H 0.8164 -0.1239 0.8260 0.050 Uiso 1 1 calc R U . . .
C30' C 0.7786(3) -0.1743(3) 1.00611(19) 0.0429(8) Uani 1 1 d . . . . .
H30F H 0.8532 -0.1579 0.9827 0.064 Uiso 1 1 calc R U . . .
H30D H 0.7970 -0.2589 1.0175 0.064 Uiso 1 1 calc R U . . .
H30E H 0.7410 -0.1405 1.0530 0.064 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 1.6230(19) . ?
Si1 O2 1.6133(18) 2_676 ?
Si1 C1 1.861(3) . ?
Si1 C4 1.855(3) . ?
Si2 O1 1.6340(18) . ?
Si2 O2 1.6380(18) . ?
Si2 C29 1.838(3) . ?
Si2 C30 1.840(3) . ?
O2 Si1 1.6133(18) 2_676 ?
C1 C2 1.354(3) . ?
C1 C5 1.479(3) . ?
C2 C3 1.515(3) . ?
C2 C11 1.494(3) . ?
C3 C4 1.354(3) . ?
C3 C17 1.489(4) . ?
C3 C17A 1.501(4) . ?
C4 C23 1.478(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.398(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C16 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C23 C24 1.401(3) . ?
C23 C28 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Si1' O1' 1.617(2) . ?
Si1' O2' 1.615(2) 2_657 ?
Si1' C1' 1.867(3) . ?
Si1' C4' 1.869(3) . ?
Si2' O1' 1.627(2) . ?
Si2' O2' 1.636(2) . ?
Si2' C29' 1.829(3) . ?
Si2' C30' 1.840(3) . ?
O2' Si1' 1.615(2) 2_657 ?
C1' C2' 1.359(4) . ?
C1' C5' 1.470(4) . ?
C2' C3' 1.509(4) . ?
C2' C11' 1.489(4) . ?
C3' C4' 1.357(4) . ?
C3' C17' 1.498(4) . ?
C3' C17B 1.488(7) . ?
C4' C23' 1.473(4) . ?
C5' C6' 1.401(4) . ?
C5' C10' 1.395(4) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.381(4) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.374(4) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.383(4) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.378(4) . ?
C10' H10' 0.9500 . ?
C11' C12' 1.393(4) . ?
C11' C16' 1.380(4) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.372(4) . ?
C13' H13' 0.9500 . ?
C13' C14' 1.381(5) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.383(4) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.386(4) . ?
C16' H16' 0.9500 . ?
C17' C22' 1.3900 . ?
C17' C18' 1.3900 . ?
C22' H22' 0.9500 . ?
C22' C21' 1.3900 . ?
C21' H21' 0.9500 . ?
C21' C20' 1.3900 . ?
C20' H20' 0.9500 . ?
C20' C19' 1.3900 . ?
C19' H19' 0.9500 . ?
C19' C18' 1.3900 . ?
C18' H18' 0.9500 . ?
C17B C22B 1.3900 . ?
C17B C18B 1.3900 . ?
C22B H22B 0.9500 . ?
C22B C21B 1.3900 . ?
C21B H21B 0.9500 . ?
C21B C20B 1.3900 . ?
C20B H20B 0.9500 . ?
C20B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C23' C24' 1.401(4) . ?
C23' C28' 1.390(4) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.375(4) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.376(4) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.381(4) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.387(4) . ?
C28' H28' 0.9500 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 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 C1 113.13(10) . . ?
O1 Si1 C4 111.75(10) . . ?
O2 Si1 O1 109.30(9) 2_676 . ?
O2 Si1 C1 112.68(10) 2_676 . ?
O2 Si1 C4 115.54(10) 2_676 . ?
C4 Si1 C1 93.83(11) . . ?
O1 Si2 O2 107.61(9) . . ?
O1 Si2 C29 108.19(11) . . ?
O1 Si2 C30 111.69(11) . . ?
O2 Si2 C29 107.53(11) . . ?
O2 Si2 C30 109.67(11) . . ?
C29 Si2 C30 111.96(12) . . ?
Si1 O1 Si2 149.99(12) . . ?
Si1 O2 Si2 144.97(12) 2_676 . ?
C2 C1 Si1 106.90(18) . . ?
C2 C1 C5 126.6(2) . . ?
C5 C1 Si1 125.89(17) . . ?
C1 C2 C3 115.8(2) . . ?
C1 C2 C11 125.0(2) . . ?
C11 C2 C3 119.2(2) . . ?
C4 C3 C2 116.7(2) . . ?
C4 C3 C17 124.6(4) . . ?
C4 C3 C17A 121.0(4) . . ?
C17 C3 C2 118.5(3) . . ?
C17A C3 C2 122.3(4) . . ?
C3 C4 Si1 106.48(18) . . ?
C3 C4 C23 125.9(2) . . ?
C23 C4 Si1 126.69(17) . . ?
C6 C5 C1 120.3(2) . . ?
C6 C5 C10 118.1(2) . . ?
C10 C5 C1 121.5(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C5 C10 H10 119.7 . . ?
C9 C10 C5 120.7(3) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C2 119.6(2) . . ?
C12 C11 C16 118.8(2) . . ?
C16 C11 C2 121.5(2) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C3 118.7(4) . . ?
C18 C17 C22 120.0 . . ?
C22 C17 C3 120.6(4) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C18A C17A C3 122.4(5) . . ?
C18A C17A C22A 120.0 . . ?
C22A C17A C3 117.3(5) . . ?
C17A C18A H18A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C24 C23 C4 121.9(2) . . ?
C28 C23 C4 120.0(2) . . ?
C28 C23 C24 118.0(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1' Si1' C1' 112.04(11) . . ?
O1' Si1' C4' 111.63(11) . . ?
O2' Si1' O1' 109.53(10) 2_657 . ?
O2' Si1' C1' 113.06(11) 2_657 . ?
O2' Si1' C4' 115.39(11) 2_657 . ?
C1' Si1' C4' 94.56(12) . . ?
O1' Si2' O2' 107.74(10) . . ?
O1' Si2' C29' 108.19(12) . . ?
O1' Si2' C30' 109.53(13) . . ?
O2' Si2' C29' 107.31(12) . . ?
O2' Si2' C30' 111.69(13) . . ?
C29' Si2' C30' 112.22(15) . . ?
Si1' O1' Si2' 152.21(13) . . ?
Si1' O2' Si2' 150.50(12) 2_657 . ?
C2' C1' Si1' 105.77(19) . . ?
C2' C1' C5' 128.6(2) . . ?
C5' C1' Si1' 125.48(18) . . ?
C1' C2' C3' 116.7(2) . . ?
C1' C2' C11' 126.2(2) . . ?
C11' C2' C3' 117.1(2) . . ?
C4' C3' C2' 117.3(2) . . ?
C4' C3' C17' 126.7(4) . . ?
C4' C3' C17B 124.3(8) . . ?
C17' C3' C2' 116.0(4) . . ?
C17B C3' C2' 118.4(8) . . ?
C3' C4' Si1' 105.29(19) . . ?
C3' C4' C23' 126.0(2) . . ?
C23' C4' Si1' 128.4(2) . . ?
C6' C5' C1' 119.2(2) . . ?
C10' C5' C1' 124.1(2) . . ?
C10' C5' C6' 116.7(2) . . ?
C5' C6' H6' 119.0 . . ?
C7' C6' C5' 122.0(3) . . ?
C7' C6' H6' 119.0 . . ?
C6' C7' H7' 120.0 . . ?
C8' C7' C6' 120.0(3) . . ?
C8' C7' H7' 120.0 . . ?
C7' C8' H8' 120.3 . . ?
C7' C8' C9' 119.3(3) . . ?
C9' C8' H8' 120.3 . . ?
C8' C9' H9' 119.7 . . ?
C10' C9' C8' 120.7(3) . . ?
C10' C9' H9' 119.7 . . ?
C5' C10' H10' 119.3 . . ?
C9' C10' C5' 121.4(3) . . ?
C9' C10' H10' 119.3 . . ?
C12' C11' C2' 119.7(3) . . ?
C16' C11' C2' 121.1(2) . . ?
C16' C11' C12' 119.1(3) . . ?
C11' C12' H12' 119.7 . . ?
C13' C12' C11' 120.5(3) . . ?
C13' C12' H12' 119.7 . . ?
C12' C13' H13' 120.0 . . ?
C12' C13' C14' 119.9(3) . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' H14' 119.9 . . ?
C13' C14' C15' 120.3(3) . . ?
C15' C14' H14' 119.9 . . ?
C14' C15' H15' 120.2 . . ?
C14' C15' C16' 119.5(3) . . ?
C16' C15' H15' 120.2 . . ?
C11' C16' C15' 120.5(3) . . ?
C11' C16' H16' 119.7 . . ?
C15' C16' H16' 119.7 . . ?
C22' C17' C3' 119.7(4) . . ?
C22' C17' C18' 120.0 . . ?
C18' C17' C3' 119.9(4) . . ?
C17' C22' H22' 120.0 . . ?
C21' C22' C17' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C22' C21' C20' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C19' C18' C17' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C22B C17B C3' 118.2(12) . . ?
C22B C17B C18B 120.0 . . ?
C18B C17B C3' 121.7(12) . . ?
C17B C22B H22B 120.0 . . ?
C17B C22B C21B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B C22B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C24' C23' C4' 119.8(2) . . ?
C28' C23' C4' 123.1(3) . . ?
C28' C23' C24' 117.1(3) . . ?
C23' C24' H24' 119.1 . . ?
C25' C24' C23' 121.8(3) . . ?
C25' C24' H24' 119.1 . . ?
C24' C25' H25' 119.9 . . ?
C24' C25' C26' 120.2(3) . . ?
C26' C25' H25' 119.9 . . ?
C25' C26' H26' 120.3 . . ?
C25' C26' C27' 119.4(3) . . ?
C27' C26' H26' 120.3 . . ?
C26' C27' H27' 119.8 . . ?
C26' C27' C28' 120.5(3) . . ?
C28' C27' H27' 119.8 . . ?
C23' C28' H28' 119.5 . . ?
C27' C28' C23' 121.0(3) . . ?
C27' C28' H28' 119.5 . . ?
Si2' C29' H29D 109.5 . . ?
Si2' C29' H29E 109.5 . . ?
Si2' C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
Si2' C30' H30F 109.5 . . ?
Si2' C30' H30D 109.5 . . ?
Si2' C30' H30E 109.5 . . ?
H30F C30' H30D 109.5 . . ?
H30F C30' H30E 109.5 . . ?
H30D C30' H30E 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
Si1 C1 C2 C3 -0.6(3) . . . . ?
Si1 C1 C2 C11 -179.74(19) . . . . ?
Si1 C1 C5 C6 49.0(3) . . . . ?
Si1 C1 C5 C10 -126.9(2) . . . . ?
Si1 C4 C23 C24 -124.3(2) . . . . ?
Si1 C4 C23 C28 52.8(3) . . . . ?
O1 Si1 C1 C2 113.30(17) . . . . ?
O1 Si1 C1 C5 -75.4(2) . . . . ?
O1 Si1 C4 C3 -112.01(18) . . . . ?
O1 Si1 C4 C23 57.5(2) . . . . ?
O1 Si2 O2 Si1 51.8(2) . . . 2_676 ?
O2 Si1 O1 Si2 65.6(2) 2_676 . . . ?
O2 Si1 C1 C2 -122.08(17) 2_676 . . . ?
O2 Si1 C1 C5 49.2(2) 2_676 . . . ?
O2 Si1 C4 C3 122.19(17) 2_676 . . . ?
O2 Si1 C4 C23 -68.3(2) 2_676 . . . ?
O2 Si2 O1 Si1 -86.6(2) . . . . ?
C1 Si1 O1 Si2 -168.0(2) . . . . ?
C1 Si1 C4 C3 4.78(19) . . . . ?
C1 Si1 C4 C23 174.3(2) . . . . ?
C1 C2 C3 C4 4.7(3) . . . . ?
C1 C2 C3 C17 -170.3(4) . . . . ?
C1 C2 C3 C17A -177.3(4) . . . . ?
C1 C2 C11 C12 50.1(3) . . . . ?
C1 C2 C11 C16 -131.2(3) . . . . ?
C1 C5 C6 C7 -178.1(2) . . . . ?
C1 C5 C10 C9 177.1(2) . . . . ?
C2 C1 C5 C6 -141.4(3) . . . . ?
C2 C1 C5 C10 42.7(4) . . . . ?
C2 C3 C4 Si1 -6.0(3) . . . . ?
C2 C3 C4 C23 -175.7(2) . . . . ?
C2 C3 C17 C18 58.1(5) . . . . ?
C2 C3 C17 C22 -131.3(3) . . . . ?
C2 C3 C17A C18A 64.1(6) . . . . ?
C2 C3 C17A C22A -122.6(3) . . . . ?
C2 C11 C12 C13 178.8(2) . . . . ?
C2 C11 C16 C15 -178.8(2) . . . . ?
C3 C2 C11 C12 -129.1(2) . . . . ?
C3 C2 C11 C16 49.7(3) . . . . ?
C3 C4 C23 C24 43.3(4) . . . . ?
C3 C4 C23 C28 -139.6(3) . . . . ?
C3 C17 C18 C19 170.6(6) . . . . ?
C3 C17 C22 C21 -170.4(6) . . . . ?
C3 C17A C18A C19A 173.1(7) . . . . ?
C3 C17A C22A C21A -173.5(6) . . . . ?
C4 Si1 O1 Si2 -63.6(2) . . . . ?
C4 Si1 C1 C2 -2.32(19) . . . . ?
C4 Si1 C1 C5 169.0(2) . . . . ?
C4 C3 C17 C18 -116.5(4) . . . . ?
C4 C3 C17 C22 54.0(6) . . . . ?
C4 C3 C17A C18A -118.0(4) . . . . ?
C4 C3 C17A C22A 55.3(5) . . . . ?
C4 C23 C24 C25 177.7(2) . . . . ?
C4 C23 C28 C27 -178.0(2) . . . . ?
C5 C1 C2 C3 -171.8(2) . . . . ?
C5 C1 C2 C11 9.0(4) . . . . ?
C5 C6 C7 C8 1.4(4) . . . . ?
C6 C5 C10 C9 1.2(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C8 C9 C10 C5 0.5(4) . . . . ?
C10 C5 C6 C7 -2.1(4) . . . . ?
C11 C2 C3 C4 -176.1(2) . . . . ?
C11 C2 C3 C17 8.9(5) . . . . ?
C11 C2 C3 C17A 1.9(5) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C11 0.2(4) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C17 C3 C4 Si1 168.7(4) . . . . ?
C17 C3 C4 C23 -0.9(5) . . . . ?
C17 C3 C17A C18A 4(5) . . . . ?
C17 C3 C17A C22A 178(6) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C17A C3 C4 Si1 176.0(4) . . . . ?
C17A C3 C4 C23 6.3(5) . . . . ?
C17A C3 C17 C18 -178(6) . . . . ?
C17A C3 C17 C22 -8(5) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C23 C28 C27 -0.8(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C23 0.6(4) . . . . ?
C28 C23 C24 C25 0.5(4) . . . . ?
C29 Si2 O1 Si1 157.5(2) . . . . ?
C29 Si2 O2 Si1 168.12(19) . . . 2_676 ?
C30 Si2 O1 Si1 33.9(3) . . . . ?
C30 Si2 O2 Si1 -69.9(2) . . . 2_676 ?
Si1' C1' C2' C3' 0.7(3) . . . . ?
Si1' C1' C2' C11' -178.4(2) . . . . ?
Si1' C1' C5' C6' -29.0(3) . . . . ?
Si1' C1' C5' C10' 148.5(2) . . . . ?
Si1' C4' C23' C24' -46.5(4) . . . . ?
Si1' C4' C23' C28' 134.1(3) . . . . ?
O1' Si1' C1' C2' -113.01(18) . . . . ?
O1' Si1' C1' C5' 70.6(2) . . . . ?
O1' Si1' C4' C3' 110.64(18) . . . . ?
O1' Si1' C4' C23' -63.1(3) . . . . ?
O1' Si2' O2' Si1' -53.2(3) . . . 2_657 ?
O2' Si1' O1' Si2' -50.4(3) 2_657 . . . ?
O2' Si1' C1' C2' 122.63(18) 2_657 . . . ?
O2' Si1' C1' C5' -53.8(2) 2_657 . . . ?
O2' Si1' C4' C3' -123.47(18) 2_657 . . . ?
O2' Si1' C4' C23' 62.8(3) 2_657 . . . ?
O2' Si2' O1' Si1' 69.8(3) . . . . ?
C1' Si1' O1' Si2' -176.7(2) . . . . ?
C1' Si1' C4' C3' -5.25(19) . . . . ?
C1' Si1' C4' C23' -179.0(2) . . . . ?
C1' C2' C3' C4' -5.4(3) . . . . ?
C1' C2' C3' C17' 175.1(4) . . . . ?
C1' C2' C3' C17B 176.6(9) . . . . ?
C1' C2' C11' C12' 105.1(3) . . . . ?
C1' C2' C11' C16' -78.5(3) . . . . ?
C1' C5' C6' C7' 178.1(2) . . . . ?
C1' C5' C10' C9' -177.9(3) . . . . ?
C2' C1' C5' C6' 155.4(3) . . . . ?
C2' C1' C5' C10' -27.1(4) . . . . ?
C2' C3' C4' Si1' 6.7(3) . . . . ?
C2' C3' C4' C23' -179.4(2) . . . . ?
C2' C3' C17' C22' -69.1(4) . . . . ?
C2' C3' C17' C18' 102.9(4) . . . . ?
C2' C3' C17B C22B -67.1(9) . . . . ?
C2' C3' C17B C18B 116.8(11) . . . . ?
C2' C11' C12' C13' 178.1(3) . . . . ?
C2' C11' C16' C15' -177.5(2) . . . . ?
C3' C2' C11' C12' -74.1(3) . . . . ?
C3' C2' C11' C16' 102.4(3) . . . . ?
C3' C4' C23' C24' 141.0(3) . . . . ?
C3' C4' C23' C28' -38.4(4) . . . . ?
C3' C17' C22' C21' 172.1(5) . . . . ?
C3' C17' C18' C19' -172.1(5) . . . . ?
C3' C17B C22B C21B -176.2(15) . . . . ?
C3' C17B C18B C19B 176.0(15) . . . . ?
C4' Si1' O1' Si2' 78.6(3) . . . . ?
C4' Si1' C1' C2' 2.53(19) . . . . ?
C4' Si1' C1' C5' -173.9(2) . . . . ?
C4' C3' C17' C22' 111.4(3) . . . . ?
C4' C3' C17' C18' -76.5(5) . . . . ?
C4' C3' C17B C22B 115.0(7) . . . . ?
C4' C3' C17B C18B -61.1(14) . . . . ?
C4' C23' C24' C25' -177.1(3) . . . . ?
C4' C23' C28' C27' 178.8(3) . . . . ?
C5' C1' C2' C3' 177.0(2) . . . . ?
C5' C1' C2' C11' -2.1(4) . . . . ?
C5' C6' C7' C8' -0.5(4) . . . . ?
C6' C5' C10' C9' -0.4(4) . . . . ?
C6' C7' C8' C9' 0.5(4) . . . . ?
C7' C8' C9' C10' -0.4(4) . . . . ?
C8' C9' C10' C5' 0.4(4) . . . . ?
C10' C5' C6' C7' 0.5(4) . . . . ?
C11' C2' C3' C4' 173.8(2) . . . . ?
C11' C2' C3' C17' -5.7(4) . . . . ?
C11' C2' C3' C17B -4.2(9) . . . . ?
C11' C12' C13' C14' -0.3(5) . . . . ?
C12' C11' C16' C15' -1.1(4) . . . . ?
C12' C13' C14' C15' -1.6(5) . . . . ?
C13' C14' C15' C16' 2.1(4) . . . . ?
C14' C15' C16' C11' -0.7(4) . . . . ?
C16' C11' C12' C13' 1.6(4) . . . . ?
C17' C3' C4' Si1' -173.9(4) . . . . ?
C17' C3' C4' C23' 0.0(5) . . . . ?
C17' C3' C17B C22B -39(21) . . . . ?
C17' C3' C17B C18B 145(22) . . . . ?
C17' C22' C21' C20' 0.0 . . . . ?
C22' C17' C18' C19' 0.0 . . . . ?
C22' C21' C20' C19' 0.0 . . . . ?
C21' C20' C19' C18' 0.0 . . . . ?
C20' C19' C18' C17' 0.0 . . . . ?
C18' C17' C22' C21' 0.0 . . . . ?
C17B C3' C4' Si1' -175.4(9) . . . . ?
C17B C3' C4' C23' -1.5(10) . . . . ?
C17B C3' C17' C22' 138(22) . . . . ?
C17B C3' C17' C18' -49(21) . . . . ?
C17B C22B C21B C20B 0.0 . . . . ?
C22B C17B C18B C19B 0.0 . . . . ?
C22B C21B C20B C19B 0.0 . . . . ?
C21B C20B C19B C18B 0.0 . . . . ?
C20B C19B C18B C17B 0.0 . . . . ?
C18B C17B C22B C21B 0.0 . . . . ?
C23' C24' C25' C26' -2.5(5) . . . . ?
C24' C23' C28' C27' -0.7(5) . . . . ?
C24' C25' C26' C27' 0.8(5) . . . . ?
C25' C26' C27' C28' 0.9(5) . . . . ?
C26' C27' C28' C23' -1.0(5) . . . . ?
C28' C23' C24' C25' 2.4(4) . . . . ?
C29' Si2' O1' Si1' -174.5(3) . . . . ?
C29' Si2' O2' Si1' -169.5(3) . . . 2_657 ?
C30' Si2' O1' Si1' -51.9(3) . . . . ?
C30' Si2' O2' Si1' 67.1(3) . . . 2_657 ?
_database_code_depnum_ccdc_archive 'CCDC 1010357'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_S2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H22'
_chemical_formula_sum            'C28 H22'
_chemical_formula_weight         358.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.860(3)
_cell_length_b                   5.7022(19)
_cell_length_c                   22.413(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.090(17)
_cell_angle_gamma                90
_cell_volume                     978.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.70
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.9266.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24189
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.761
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2976
_reflns_number_total             3331
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 7.68A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 7.68A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+0.4571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1348
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60003(12) 0.80334(17) 0.35560(4) 0.01504(18) Uani 1 1 d . . . . .
H1 H 0.5292 0.6686 0.3440 0.018 Uiso 1 1 calc R U . . .
C2 C 0.63101(13) 0.95573(18) 0.31084(4) 0.01715(19) Uani 1 1 d . . . . .
H2 H 0.5804 0.9247 0.2689 0.021 Uiso 1 1 calc R U . . .
C3 C 0.73528(13) 1.15327(18) 0.32674(5) 0.0182(2) Uani 1 1 d . . . . .
H3 H 0.7538 1.2584 0.2959 0.022 Uiso 1 1 calc R U . . .
C4 C 0.81216(13) 1.19578(18) 0.38800(5) 0.01838(19) Uani 1 1 d . . . . .
H4 H 0.8850 1.3290 0.3992 0.022 Uiso 1 1 calc R U . . .
C5 C 0.78213(12) 1.04283(17) 0.43283(4) 0.01581(18) Uani 1 1 d . . . . .
H5 H 0.8370 1.0715 0.4745 0.019 Uiso 1 1 calc R U . . .
C6 C 0.67240(12) 0.84672(16) 0.41792(4) 0.01310(17) Uani 1 1 d . . . . .
C7 C 0.64177(12) 0.70349(16) 0.46911(4) 0.01375(18) Uani 1 1 d . . . . .
H7 H 0.7312 0.7102 0.5056 0.017 Uiso 1 1 calc R U . . .
C8 C 0.50416(11) 0.56332(15) 0.47171(4) 0.01201(17) Uani 1 1 d . . . . .
C9 C 0.35560(11) 0.53432(15) 0.41745(4) 0.01157(17) Uani 1 1 d . . . . .
C10 C 0.34498(12) 0.33450(16) 0.38080(4) 0.01357(17) Uani 1 1 d . . . . .
H10 H 0.4262 0.2103 0.3926 0.016 Uiso 1 1 calc R U . . .
C11 C 0.21605(13) 0.31645(17) 0.32707(4) 0.01651(19) Uani 1 1 d . . . . .
H11 H 0.2111 0.1817 0.3018 0.020 Uiso 1 1 calc R U . . .
C12 C 0.09432(12) 0.49543(19) 0.31026(4) 0.0181(2) Uani 1 1 d . . . . .
H12 H 0.0077 0.4843 0.2732 0.022 Uiso 1 1 calc R U . . .
C13 C 0.09953(13) 0.69066(18) 0.34780(5) 0.01768(19) Uani 1 1 d . . . . .
H13 H 0.0140 0.8104 0.3371 0.021 Uiso 1 1 calc R U . . .
C14 C 0.23049(12) 0.71038(17) 0.40114(4) 0.01481(18) Uani 1 1 d . . . . .
H14 H 0.2345 0.8446 0.4265 0.018 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
C1 H1 0.9500 . ?
C1 C2 1.3898(13) . ?
C1 C6 1.4055(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.3912(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3904(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.3906(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.4056(13) . ?
C6 C7 1.4720(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.3567(13) . ?
C8 C8 1.4737(17) 3_666 ?
C8 C9 1.4922(13) . ?
C9 C10 1.3961(13) . ?
C9 C14 1.3949(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.3909(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.3914(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.3904(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.3943(14) . ?
C14 H14 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
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.64(9) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.72(9) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.55(9) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.82(9) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.50(9) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 117.70(8) . . ?
C1 C6 C7 125.18(8) . . ?
C5 C6 C7 117.12(8) . . ?
C6 C7 H7 115.4 . . ?
C8 C7 C6 129.27(8) . . ?
C8 C7 H7 115.4 . . ?
C7 C8 C8 121.12(10) . 3_666 ?
C7 C8 C9 120.98(8) . . ?
C8 C8 C9 117.90(10) 3_666 . ?
C10 C9 C8 120.10(8) . . ?
C14 C9 C8 120.59(8) . . ?
C14 C9 C10 119.25(8) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.30(9) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.11(9) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.95(9) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.89(9) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.42(9) . . ?
C13 C14 H14 119.8 . . ?

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
C1 C2 C3 C4 1.34(15) . . . . ?
C1 C6 C7 C8 -25.11(16) . . . . ?
C2 C1 C6 C5 -2.59(14) . . . . ?
C2 C1 C6 C7 177.07(9) . . . . ?
C2 C3 C4 C5 -0.97(15) . . . . ?
C3 C4 C5 C6 -1.23(15) . . . . ?
C4 C5 C6 C1 2.98(14) . . . . ?
C4 C5 C6 C7 -176.71(9) . . . . ?
C5 C6 C7 C8 154.55(10) . . . . ?
C6 C1 C2 C3 0.48(15) . . . . ?
C6 C7 C8 C8 -178.66(10) . . . 3_666 ?
C6 C7 C8 C9 0.78(15) . . . . ?
C7 C8 C9 C10 100.84(11) . . . . ?
C7 C8 C9 C14 -76.24(12) . . . . ?
C8 C8 C9 C10 -79.71(13) 3_666 . . . ?
C8 C8 C9 C14 103.22(12) 3_666 . . . ?
C8 C9 C10 C11 -174.04(8) . . . . ?
C8 C9 C14 C13 175.06(8) . . . . ?
C9 C10 C11 C12 -1.46(14) . . . . ?
C10 C9 C14 C13 -2.04(14) . . . . ?
C10 C11 C12 C13 -1.21(15) . . . . ?
C11 C12 C13 C14 2.24(15) . . . . ?
C12 C13 C14 C9 -0.61(14) . . . . ?
C14 C9 C10 C11 3.07(14) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 1010360'
