# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Peter Muller'
_publ_contact_author_email       pmueller@mit.edu
loop_
_publ_author_name
'Jingjing Zhang'
'Syena Sarrafpour'
'Terry Haas'
'Peter Muller'
'Samuel W. Thomas III'

data_4t
_database_code_depnum_ccdc_archive 'CCDC 853371'
#TrackingRef '- zhang_et_al.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H60 Si2'
_chemical_formula_weight         741.18

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   9.5021(8)
_cell_length_b                   18.5086(15)
_cell_length_c                   24.385(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4288.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.50

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
;
'Siemens three-circle diffractometer, Bruker APEX CCD'
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            92146
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         30.53
_reflns_number_total             13123
_reflns_number_gt                11616
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.6407P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_number_reflns         13123
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.25031(4) 0.785285(19) 0.217750(14) 0.01432(7) Uani 1 1 d . . .
Si2 Si 0.29136(3) 1.049473(19) 0.432981(15) 0.01380(7) Uani 1 1 d . . .
C12 C 0.78740(13) 0.90546(6) 0.28111(5) 0.0142(2) Uani 1 1 d . . .
C7 C 0.92298(13) 0.79529(7) 0.40038(5) 0.0148(2) Uani 1 1 d . . .
C10 C 0.80070(13) 0.91573(7) 0.45582(5) 0.0135(2) Uani 1 1 d . . .
C11 C 0.87289(13) 0.85745(7) 0.31123(5) 0.0143(2) Uani 1 1 d . . .
C6 C 0.88104(13) 0.86470(7) 0.48498(5) 0.0147(2) Uani 1 1 d . . .
C9 C 0.78032(12) 0.90730(6) 0.39834(5) 0.0131(2) Uani 1 1 d . . .
C8 C 0.85943(13) 0.85217(7) 0.36969(5) 0.0133(2) Uani 1 1 d . . .
C48 C 0.65642(14) 0.97768(7) 0.52879(5) 0.0170(2) Uani 1 1 d . . .
H48 H 0.6161 0.9324 0.5383 0.020 Uiso 1 1 calc R . .
C5 C 0.93246(13) 0.80095(7) 0.45772(5) 0.0150(2) Uani 1 1 d . . .
C47 C 0.75144(13) 0.98159(7) 0.48536(5) 0.0140(2) Uani 1 1 d . . .
C41 C 0.96368(14) 0.72681(7) 0.37269(5) 0.0158(2) Uani 1 1 d . . .
C22 C 0.46363(14) 1.01754(7) 0.40834(6) 0.0165(2) Uani 1 1 d . . .
C19 C 0.98563(14) 0.82260(7) 0.28238(6) 0.0159(2) Uani 1 1 d . . .
C13 C 0.68652(13) 0.94951(7) 0.30927(5) 0.0141(2) Uani 1 1 d . . .
C2 C 0.98260(15) 0.82138(8) 0.57083(6) 0.0213(3) Uani 1 1 d . . .
H2 H 1.0047 0.8289 0.6084 0.026 Uiso 1 1 calc R . .
C35 C 0.32138(13) 1.13479(7) 0.47416(6) 0.0174(3) Uani 1 1 d . . .
H35 H 0.3594 1.1192 0.5105 0.021 Uiso 1 1 calc R . .
C17 C 0.60154(14) 0.99484(7) 0.22161(6) 0.0194(3) Uani 1 1 d . . .
H17 H 0.5385 1.0242 0.2012 0.023 Uiso 1 1 calc R . .
C42 C 1.10009(14) 0.69854(7) 0.37423(6) 0.0174(2) Uani 1 1 d . . .
H42 H 1.1729 0.7245 0.3923 0.021 Uiso 1 1 calc R . .
C26 C 1.21335(14) 0.71555(8) 0.16337(6) 0.0203(3) Uani 1 1 d . . .
H26 H 1.3017 0.7090 0.1417 0.024 Uiso 1 1 calc R . .
C16 C 0.70461(14) 0.95291(7) 0.19378(5) 0.0186(2) Uani 1 1 d . . .
H16 H 0.7107 0.9550 0.1549 0.022 Uiso 1 1 calc R . .
C14 C 0.68410(12) 0.95058(7) 0.36712(5) 0.0137(2) Uani 1 1 d . . .
C4 C 0.99591(15) 0.74545(7) 0.49058(6) 0.0190(3) Uani 1 1 d . . .
H4 H 1.0209 0.7008 0.4740 0.023 Uiso 1 1 calc R . .
C1 C 0.91420(14) 0.87393(7) 0.54205(6) 0.0177(2) Uani 1 1 d . . .
H1 H 0.8880 0.9174 0.5601 0.021 Uiso 1 1 calc R . .
C32 C 0.17462(14) 1.06642(8) 0.37166(6) 0.0187(3) Uani 1 1 d . . .
H32 H 0.0847 1.0871 0.3860 0.022 Uiso 1 1 calc R . .
C20 C 1.08631(15) 0.80352(7) 0.25560(6) 0.0180(3) Uani 1 1 d . . .
C38 C 0.21166(14) 0.97508(7) 0.47648(6) 0.0183(2) Uani 1 1 d . . .
H38 H 0.1075 0.9770 0.4709 0.022 Uiso 1 1 calc R . .
C18 C 0.59246(14) 0.99316(7) 0.27745(6) 0.0170(2) Uani 1 1 d . . .
H18 H 0.5228 1.0213 0.2955 0.020 Uiso 1 1 calc R . .
C46 C 0.85873(15) 0.68761(7) 0.34596(6) 0.0196(3) Uani 1 1 d . . .
H46 H 0.7656 0.7063 0.3446 0.024 Uiso 1 1 calc R . .
C49 C 0.61979(14) 1.03928(8) 0.55838(6) 0.0207(3) Uani 1 1 d . . .
H49 H 0.5545 1.0359 0.5878 0.025 Uiso 1 1 calc R . .
C15 C 0.79453(14) 0.90990(7) 0.22241(5) 0.0179(2) Uani 1 1 d . . .
H15 H 0.8631 0.8824 0.2032 0.021 Uiso 1 1 calc R . .
C34 C 0.13582(19) 0.99732(9) 0.34043(7) 0.0325(4) Uani 1 1 d . . .
H34A H 0.0700 1.0091 0.3108 0.049 Uiso 1 1 calc R . .
H34B H 0.0915 0.9629 0.3656 0.049 Uiso 1 1 calc R . .
H34C H 0.2211 0.9757 0.3249 0.049 Uiso 1 1 calc R . .
C40 C 0.26073(18) 0.89951(8) 0.45860(7) 0.0286(3) Uani 1 1 d . . .
H40A H 0.3630 0.8959 0.4628 0.043 Uiso 1 1 calc R . .
H40B H 0.2355 0.8916 0.4201 0.043 Uiso 1 1 calc R . .
H40C H 0.2149 0.8629 0.4815 0.043 Uiso 1 1 calc R . .
C52 C 0.80911(14) 1.04861(7) 0.47205(6) 0.0179(2) Uani 1 1 d . . .
H52 H 0.8735 1.0523 0.4424 0.021 Uiso 1 1 calc R . .
C33 C 0.23602(17) 1.12244(9) 0.33169(6) 0.0271(3) Uani 1 1 d . . .
H33A H 0.3255 1.1046 0.3170 0.041 Uiso 1 1 calc R . .
H33B H 0.2520 1.1681 0.3511 0.041 Uiso 1 1 calc R . .
H33C H 0.1697 1.1304 0.3015 0.041 Uiso 1 1 calc R . .
C27 C 1.17577(19) 0.64207(8) 0.18864(7) 0.0306(4) Uani 1 1 d . . .
H27A H 1.0881 0.6464 0.2095 0.046 Uiso 1 1 calc R . .
H27B H 1.2517 0.6265 0.2132 0.046 Uiso 1 1 calc R . .
H27C H 1.1636 0.6063 0.1594 0.046 Uiso 1 1 calc R . .
C29 C 1.38238(15) 0.75174(8) 0.26932(6) 0.0208(3) Uani 1 1 d . . .
H29 H 1.3405 0.7084 0.2876 0.025 Uiso 1 1 calc R . .
C28 C 1.09825(17) 0.73979(9) 0.12354(6) 0.0267(3) Uani 1 1 d . . .
H28A H 1.0814 0.7016 0.0965 0.040 Uiso 1 1 calc R . .
H28B H 1.1284 0.7839 0.1047 0.040 Uiso 1 1 calc R . .
H28C H 1.0113 0.7493 0.1439 0.040 Uiso 1 1 calc R . .
C21 C 0.57142(14) 0.98975(7) 0.39268(5) 0.0153(2) Uani 1 1 d . . .
C50 C 0.67849(15) 1.10550(8) 0.54503(6) 0.0233(3) Uani 1 1 d . . .
H50 H 0.6540 1.1475 0.5653 0.028 Uiso 1 1 calc R . .
C37 C 0.18236(15) 1.17445(8) 0.48583(6) 0.0222(3) Uani 1 1 d . . .
H37A H 0.1991 1.2135 0.5122 0.033 Uiso 1 1 calc R . .
H37B H 0.1139 1.1403 0.5011 0.033 Uiso 1 1 calc R . .
H37C H 0.1455 1.1948 0.4516 0.033 Uiso 1 1 calc R . .
C3 C 1.02101(16) 0.75531(8) 0.54493(6) 0.0213(3) Uani 1 1 d . . .
H3 H 1.0643 0.7180 0.5657 0.026 Uiso 1 1 calc R . .
C43 C 1.12949(16) 0.63247(8) 0.34935(6) 0.0221(3) Uani 1 1 d . . .
H43 H 1.2224 0.6136 0.3505 0.027 Uiso 1 1 calc R . .
C23 C 1.31307(15) 0.87339(8) 0.18690(6) 0.0204(3) Uani 1 1 d . . .
H23 H 1.3707 0.8980 0.2157 0.024 Uiso 1 1 calc R . .
C45 C 0.88844(17) 0.62157(8) 0.32125(6) 0.0235(3) Uani 1 1 d . . .
H45 H 0.8160 0.5953 0.3032 0.028 Uiso 1 1 calc R . .
C39 C 0.23841(18) 0.98405(9) 0.53808(6) 0.0287(3) Uani 1 1 d . . .
H39A H 0.1904 0.9454 0.5582 0.043 Uiso 1 1 calc R . .
H39B H 0.2022 1.0310 0.5502 0.043 Uiso 1 1 calc R . .
H39C H 0.3398 0.9815 0.5453 0.043 Uiso 1 1 calc R . .
C25 C 1.19351(19) 0.92571(9) 0.17184(7) 0.0333(4) Uani 1 1 d . . .
H25A H 1.2336 0.9711 0.1582 0.050 Uiso 1 1 calc R . .
H25B H 1.1362 0.9355 0.2044 0.050 Uiso 1 1 calc R . .
H25C H 1.1345 0.9040 0.1433 0.050 Uiso 1 1 calc R . .
C44 C 1.02423(17) 0.59420(8) 0.32300(6) 0.0243(3) Uani 1 1 d . . .
H44 H 1.0450 0.5492 0.3061 0.029 Uiso 1 1 calc R . .
C31 C 1.4103(2) 0.80807(9) 0.31417(7) 0.0329(4) Uani 1 1 d . . .
H31A H 1.4745 0.7878 0.3416 0.049 Uiso 1 1 calc R . .
H31B H 1.3213 0.8213 0.3318 0.049 Uiso 1 1 calc R . .
H31C H 1.4529 0.8512 0.2978 0.049 Uiso 1 1 calc R . .
C36 C 0.42995(16) 1.18720(8) 0.44971(7) 0.0247(3) Uani 1 1 d . . .
H36A H 0.3914 1.2092 0.4164 0.037 Uiso 1 1 calc R . .
H36B H 0.5162 1.1607 0.4407 0.037 Uiso 1 1 calc R . .
H36C H 0.4515 1.2251 0.4765 0.037 Uiso 1 1 calc R . .
C51 C 0.77352(15) 1.11019(7) 0.50170(6) 0.0227(3) Uani 1 1 d . . .
H51 H 0.8141 1.1555 0.4924 0.027 Uiso 1 1 calc R . .
C24 C 1.41071(17) 0.86124(9) 0.13765(6) 0.0276(3) Uani 1 1 d . . .
H24A H 1.3580 0.8380 0.1080 0.041 Uiso 1 1 calc R . .
H24B H 1.4893 0.8301 0.1486 0.041 Uiso 1 1 calc R . .
H24C H 1.4473 0.9078 0.1249 0.041 Uiso 1 1 calc R . .
C30 C 1.52065(19) 0.72766(14) 0.24271(8) 0.0495(6) Uani 1 1 d . . .
H30A H 1.5709 0.7700 0.2286 0.074 Uiso 1 1 calc R . .
H30B H 1.5004 0.6945 0.2124 0.074 Uiso 1 1 calc R . .
H30C H 1.5792 0.7031 0.2701 0.074 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.01344(15) 0.01680(16) 0.01272(15) -0.00166(12) 0.00081(13) 0.00203(12)
Si2 0.01124(14) 0.01464(15) 0.01551(16) -0.00122(13) 0.00143(13) 0.00119(12)
C12 0.0132(5) 0.0140(5) 0.0154(5) -0.0010(4) 0.0019(5) -0.0006(4)
C7 0.0135(5) 0.0135(6) 0.0173(6) -0.0002(5) 0.0016(5) -0.0004(4)
C10 0.0124(5) 0.0134(6) 0.0148(6) -0.0001(4) 0.0022(5) 0.0000(4)
C11 0.0139(5) 0.0140(6) 0.0151(6) -0.0007(4) 0.0021(4) -0.0004(4)
C6 0.0142(5) 0.0140(6) 0.0158(6) 0.0010(4) 0.0013(5) -0.0002(4)
C9 0.0111(5) 0.0127(5) 0.0154(5) 0.0000(4) 0.0026(4) 0.0002(4)
C8 0.0119(5) 0.0133(6) 0.0147(6) -0.0014(4) 0.0015(4) 0.0005(4)
C48 0.0168(6) 0.0188(6) 0.0154(6) 0.0000(5) 0.0004(5) 0.0005(5)
C5 0.0147(5) 0.0148(6) 0.0155(6) 0.0010(4) 0.0020(5) 0.0003(4)
C47 0.0132(5) 0.0146(5) 0.0142(5) -0.0014(4) -0.0006(5) 0.0028(4)
C41 0.0191(6) 0.0132(6) 0.0151(6) 0.0016(5) 0.0027(5) 0.0023(4)
C22 0.0165(6) 0.0173(6) 0.0156(6) 0.0001(5) 0.0004(5) 0.0010(5)
C19 0.0175(6) 0.0152(6) 0.0151(6) 0.0008(5) 0.0008(5) 0.0012(4)
C13 0.0130(5) 0.0134(5) 0.0159(6) -0.0005(5) 0.0015(4) -0.0008(4)
C2 0.0247(7) 0.0240(7) 0.0153(6) 0.0013(5) -0.0015(5) 0.0008(5)
C35 0.0142(6) 0.0179(6) 0.0201(6) -0.0023(5) -0.0007(5) 0.0017(4)
C17 0.0176(6) 0.0221(6) 0.0185(7) 0.0029(5) -0.0023(5) 0.0012(5)
C42 0.0194(6) 0.0161(6) 0.0168(6) 0.0014(5) 0.0011(5) 0.0024(5)
C26 0.0178(6) 0.0243(6) 0.0186(6) -0.0064(5) 0.0002(5) 0.0008(5)
C16 0.0189(6) 0.0229(6) 0.0141(6) 0.0015(5) 0.0003(5) -0.0007(5)
C14 0.0125(5) 0.0142(5) 0.0144(6) -0.0006(4) 0.0014(4) 0.0004(4)
C4 0.0231(6) 0.0141(6) 0.0198(7) 0.0007(5) 0.0023(5) 0.0023(5)
C1 0.0183(6) 0.0185(6) 0.0162(6) -0.0010(5) 0.0015(5) 0.0006(5)
C32 0.0140(6) 0.0233(7) 0.0189(6) 0.0002(5) -0.0015(5) 0.0011(5)
C20 0.0209(6) 0.0177(6) 0.0154(6) 0.0004(5) 0.0012(5) 0.0023(5)
C38 0.0151(6) 0.0186(6) 0.0212(6) 0.0002(5) 0.0022(5) -0.0004(5)
C18 0.0155(6) 0.0174(6) 0.0181(6) -0.0011(5) 0.0007(5) 0.0011(4)
C46 0.0209(6) 0.0178(6) 0.0201(7) 0.0006(5) 0.0000(5) 0.0004(5)
C49 0.0185(6) 0.0279(7) 0.0157(6) -0.0046(5) -0.0003(5) 0.0052(5)
C15 0.0173(6) 0.0201(6) 0.0162(6) -0.0012(5) 0.0021(5) 0.0002(5)
C34 0.0366(9) 0.0333(9) 0.0276(8) -0.0057(7) -0.0114(7) -0.0040(7)
C40 0.0310(8) 0.0166(6) 0.0381(8) 0.0021(6) 0.0088(7) 0.0002(6)
C52 0.0166(6) 0.0177(6) 0.0194(6) 0.0004(5) 0.0017(5) -0.0007(5)
C33 0.0269(7) 0.0325(8) 0.0219(7) 0.0074(6) -0.0010(6) 0.0007(6)
C27 0.0400(9) 0.0200(7) 0.0317(8) -0.0051(6) -0.0092(7) 0.0018(6)
C29 0.0194(6) 0.0238(7) 0.0193(7) 0.0005(5) -0.0032(5) 0.0018(5)
C28 0.0262(7) 0.0336(8) 0.0202(7) -0.0021(6) -0.0055(6) -0.0044(6)
C21 0.0153(6) 0.0165(6) 0.0142(6) 0.0011(5) -0.0010(5) -0.0007(4)
C50 0.0240(7) 0.0232(7) 0.0227(7) -0.0090(5) -0.0036(6) 0.0058(5)
C37 0.0193(7) 0.0215(7) 0.0258(7) -0.0052(5) 0.0005(5) 0.0057(5)
C3 0.0261(7) 0.0201(7) 0.0177(7) 0.0048(5) 0.0010(6) 0.0044(5)
C43 0.0272(7) 0.0187(6) 0.0205(7) 0.0036(5) 0.0037(5) 0.0090(5)
C23 0.0244(7) 0.0211(6) 0.0155(6) 0.0005(5) -0.0007(5) -0.0013(5)
C45 0.0319(8) 0.0165(6) 0.0221(7) -0.0013(5) -0.0024(6) -0.0028(5)
C39 0.0339(8) 0.0316(8) 0.0206(7) 0.0050(6) 0.0015(6) -0.0094(7)
C25 0.0405(9) 0.0253(8) 0.0341(9) 0.0113(6) 0.0089(8) 0.0095(7)
C44 0.0379(8) 0.0145(6) 0.0204(7) -0.0017(5) 0.0006(6) 0.0062(6)
C31 0.0459(10) 0.0304(8) 0.0223(8) 0.0029(6) -0.0131(7) -0.0080(7)
C36 0.0219(7) 0.0204(7) 0.0318(8) -0.0026(6) 0.0013(6) -0.0046(5)
C51 0.0219(7) 0.0160(6) 0.0302(7) -0.0029(5) -0.0017(6) -0.0006(5)
C24 0.0245(7) 0.0364(9) 0.0219(7) 0.0028(6) 0.0054(6) -0.0048(6)
C30 0.0267(9) 0.0852(16) 0.0367(10) 0.0001(10) -0.0061(8) 0.0261(10)

_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 C20 1.8423(14) . ?
Si1 C29 1.8819(14) . ?
Si1 C26 1.8836(14) . ?
Si1 C23 1.8923(15) . ?
Si2 C22 1.8413(14) . ?
Si2 C32 1.8880(14) . ?
Si2 C35 1.8930(14) . ?
Si2 C38 1.8960(14) . ?
C12 C11 1.4103(17) . ?
C12 C13 1.4335(17) . ?
C12 C15 1.4355(18) . ?
C7 C5 1.4051(18) . ?
C7 C8 1.4258(18) . ?
C7 C41 1.4873(18) . ?
C10 C6 1.4073(17) . ?
C10 C9 1.4234(17) . ?
C10 C47 1.4913(17) . ?
C11 C8 1.4346(17) . ?
C11 C19 1.4347(17) . ?
C6 C1 1.4370(18) . ?
C6 C5 1.4398(17) . ?
C9 C14 1.4344(17) . ?
C9 C8 1.4472(17) . ?
C48 C49 1.3934(19) . ?
C48 C47 1.3936(18) . ?
C48 H48 0.9500 . ?
C5 C4 1.4355(18) . ?
C47 C52 1.3944(18) . ?
C41 C46 1.3949(19) . ?
C41 C42 1.3983(18) . ?
C22 C21 1.2080(18) . ?
C19 C20 1.2109(19) . ?
C13 C14 1.4108(17) . ?
C13 C18 1.4331(18) . ?
C2 C1 1.3641(19) . ?
C2 C3 1.424(2) . ?
C2 H2 0.9500 . ?
C35 C36 1.5365(19) . ?
C35 C37 1.5377(18) . ?
C35 H35 1.0000 . ?
C17 C18 1.365(2) . ?
C17 C16 1.4220(19) . ?
C17 H17 0.9500 . ?
C42 C43 1.3934(19) . ?
C42 H42 0.9500 . ?
C26 C28 1.530(2) . ?
C26 C27 1.535(2) . ?
C26 H26 1.0000 . ?
C16 C15 1.3606(19) . ?
C16 H16 0.9500 . ?
C14 C21 1.4354(17) . ?
C4 C3 1.359(2) . ?
C4 H4 0.9500 . ?
C1 H1 0.9500 . ?
C32 C34 1.534(2) . ?
C32 C33 1.538(2) . ?
C32 H32 1.0000 . ?
C38 C39 1.532(2) . ?
C38 C40 1.5375(19) . ?
C38 H38 1.0000 . ?
C18 H18 0.9500 . ?
C46 C45 1.3917(19) . ?
C46 H46 0.9500 . ?
C49 C50 1.385(2) . ?
C49 H49 0.9500 . ?
C15 H15 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C52 C51 1.3915(19) . ?
C52 H52 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.532(2) . ?
C29 C31 1.534(2) . ?
C29 H29 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C50 C51 1.393(2) . ?
C50 H50 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C3 H3 0.9500 . ?
C43 C44 1.384(2) . ?
C43 H43 0.9500 . ?
C23 C24 1.534(2) . ?
C23 C25 1.537(2) . ?
C23 H23 1.0000 . ?
C45 C44 1.387(2) . ?
C45 H45 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C44 H44 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C51 H51 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C20 Si1 C29 106.84(6) . . ?
C20 Si1 C26 108.70(6) . . ?
C29 Si1 C26 111.63(6) . . ?
C20 Si1 C23 107.93(6) . . ?
C29 Si1 C23 109.86(7) . . ?
C26 Si1 C23 111.68(6) . . ?
C22 Si2 C32 108.49(6) . . ?
C22 Si2 C35 107.88(6) . . ?
C32 Si2 C35 111.72(6) . . ?
C22 Si2 C38 107.73(6) . . ?
C32 Si2 C38 109.21(6) . . ?
C35 Si2 C38 111.67(6) . . ?
C11 C12 C13 119.61(11) . . ?
C11 C12 C15 121.88(11) . . ?
C13 C12 C15 118.47(11) . . ?
C5 C7 C8 119.63(11) . . ?
C5 C7 C41 119.91(11) . . ?
C8 C7 C41 120.07(11) . . ?
C6 C10 C9 119.85(11) . . ?
C6 C10 C47 118.34(11) . . ?
C9 C10 C47 121.50(11) . . ?
C12 C11 C8 120.59(11) . . ?
C12 C11 C19 117.26(11) . . ?
C8 C11 C19 121.55(12) . . ?
C10 C6 C1 121.91(12) . . ?
C10 C6 C5 120.05(12) . . ?
C1 C6 C5 118.04(11) . . ?
C10 C9 C14 123.24(11) . . ?
C10 C9 C8 118.82(11) . . ?
C14 C9 C8 117.94(11) . . ?
C7 C8 C11 122.28(11) . . ?
C7 C8 C9 119.15(11) . . ?
C11 C8 C9 118.56(11) . . ?
C49 C48 C47 120.86(13) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C7 C5 C4 121.95(12) . . ?
C7 C5 C6 119.92(12) . . ?
C4 C5 C6 118.11(12) . . ?
C48 C47 C52 118.53(12) . . ?
C48 C47 C10 121.87(11) . . ?
C52 C47 C10 119.43(11) . . ?
C46 C41 C42 118.73(12) . . ?
C46 C41 C7 118.00(12) . . ?
C42 C41 C7 123.21(12) . . ?
C21 C22 Si2 173.52(12) . . ?
C20 C19 C11 170.21(14) . . ?
C14 C13 C18 121.56(12) . . ?
C14 C13 C12 119.85(11) . . ?
C18 C13 C12 118.57(11) . . ?
C1 C2 C3 120.41(13) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C36 C35 C37 110.32(11) . . ?
C36 C35 Si2 114.96(10) . . ?
C37 C35 Si2 111.52(9) . . ?
C36 C35 H35 106.5 . . ?
C37 C35 H35 106.5 . . ?
Si2 C35 H35 106.5 . . ?
C18 C17 C16 120.49(12) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C43 C42 C41 120.16(13) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C28 C26 C27 110.39(12) . . ?
C28 C26 Si1 112.29(10) . . ?
C27 C26 Si1 111.58(10) . . ?
C28 C26 H26 107.4 . . ?
C27 C26 H26 107.4 . . ?
Si1 C26 H26 107.4 . . ?
C15 C16 C17 120.45(12) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C13 C14 C9 120.83(11) . . ?
C13 C14 C21 116.96(11) . . ?
C9 C14 C21 121.80(11) . . ?
C3 C4 C5 121.47(12) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C2 C1 C6 121.20(13) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C34 C32 C33 109.80(13) . . ?
C34 C32 Si2 113.33(10) . . ?
C33 C32 Si2 113.02(10) . . ?
C34 C32 H32 106.7 . . ?
C33 C32 H32 106.7 . . ?
Si2 C32 H32 106.7 . . ?
C19 C20 Si1 172.67(12) . . ?
C39 C38 C40 109.04(12) . . ?
C39 C38 Si2 113.79(10) . . ?
C40 C38 Si2 112.39(10) . . ?
C39 C38 H38 107.1 . . ?
C40 C38 H38 107.1 . . ?
Si2 C38 H38 107.1 . . ?
C17 C18 C13 120.91(12) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C45 C46 C41 120.94(13) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C50 C49 C48 120.11(13) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C16 C15 C12 121.04(12) . . ?
C16 C15 H15 119.5 . . ?
C12 C15 H15 119.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C51 C52 C47 120.81(12) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C29 C31 110.58(15) . . ?
C30 C29 Si1 112.64(11) . . ?
C31 C29 Si1 111.56(10) . . ?
C30 C29 H29 107.3 . . ?
C31 C29 H29 107.3 . . ?
Si1 C29 H29 107.3 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C21 C14 169.95(14) . . ?
C49 C50 C51 119.64(13) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 C3 C2 120.19(13) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C44 C43 C42 120.43(13) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C24 C23 C25 110.63(12) . . ?
C24 C23 Si1 112.06(10) . . ?
C25 C23 Si1 113.89(11) . . ?
C24 C23 H23 106.6 . . ?
C25 C23 H23 106.6 . . ?
Si1 C23 H23 106.6 . . ?
C44 C45 C46 119.75(14) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C43 C44 C45 119.98(13) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C52 C51 C50 120.05(13) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.53
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.044


data_st2
_database_code_depnum_ccdc_archive 'CCDC 853372'
#TrackingRef '- zhang_et_al.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 O2'
_chemical_formula_weight         640.74

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.0225(15)
_cell_length_b                   11.456(3)
_cell_length_c                   22.004(6)
_cell_angle_alpha                101.509(7)
_cell_angle_beta                 96.474(7)
_cell_angle_gamma                104.936(5)
_cell_volume                     1650.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9106
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      30.46

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9772
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
;
Bruker X8 Kappa DUO four-circle diffractometer, Bruker APEX2 CCD.
The instrument was purchased with the help of funding from the
National Science Foundation (NSF) under Grant Number
CHE-0946721. Please acknowledge this grant in all publications
of this structure.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Icoatech ImuS multilayer optics'
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            60686
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         30.55
_reflns_number_total             9944
_reflns_number_gt                6342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.7970P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9944
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.4196(2) 0.13625(14) 0.22190(7) 0.0195(3) Uani 1 1 d . . .
C13 C 0.4447(2) 0.39386(14) 0.24171(7) 0.0215(3) Uani 1 1 d . . .
O2 O 0.97463(18) -0.38616(11) -0.02102(6) 0.0315(3) Uani 1 1 d . . .
C9 C 0.3098(2) 0.19202(14) 0.26648(7) 0.0194(3) Uani 1 1 d . . .
C11 C 0.5393(2) 0.21178(14) 0.18829(7) 0.0196(3) Uani 1 1 d . . .
C12 C 0.5488(2) 0.33820(14) 0.19690(7) 0.0210(3) Uani 1 1 d . . .
C43 C 0.6622(2) 0.16539(14) 0.14310(7) 0.0205(3) Uani 1 1 d . . .
C5 C 0.1642(2) -0.01445(15) 0.28723(7) 0.0210(3) Uani 1 1 d . . .
C6 C 0.2707(2) -0.06927(14) 0.24333(7) 0.0198(3) Uani 1 1 d . . .
C7 C 0.3966(2) 0.00494(14) 0.21125(7) 0.0201(3) Uani 1 1 d . . .
C14 C 0.3292(2) 0.32178(14) 0.27648(7) 0.0210(3) Uani 1 1 d . . .
C10 C 0.1833(2) 0.11420(14) 0.29834(7) 0.0200(3) Uani 1 1 d . . .
C19 C 0.0654(2) 0.15764(15) 0.34187(8) 0.0232(3) Uani 1 1 d . . .
C28 C 0.4931(2) -0.05934(15) 0.16728(8) 0.0223(3) Uani 1 1 d . . .
C30 C 0.6603(2) -0.19923(14) 0.09317(7) 0.0219(3) Uani 1 1 d . . .
O1 O -0.58912(18) 0.17954(13) 0.54622(6) 0.0347(3) Uani 1 1 d . . .
C32 C 0.9657(2) -0.24726(16) 0.07120(8) 0.0263(3) Uani 1 1 d . . .
H32 H 1.1048 -0.2356 0.0832 0.032 Uiso 1 1 calc R . .
C16 C 0.6751(2) 0.53859(16) 0.17089(9) 0.0286(4) Uani 1 1 d . . .
H16 H 0.7500 0.5875 0.1467 0.034 Uiso 1 1 calc R . .
C48 C 0.5981(2) 0.14141(15) 0.07842(8) 0.0245(3) Uani 1 1 d . . .
H48 H 0.4677 0.1438 0.0629 0.029 Uiso 1 1 calc R . .
C1 C 0.2415(2) -0.20108(15) 0.23163(8) 0.0237(3) Uani 1 1 d . . .
H1 H 0.3102 -0.2389 0.2023 0.028 Uiso 1 1 calc R . .
C37 C 0.2343(2) 0.38848(15) 0.32451(8) 0.0234(3) Uani 1 1 d . . .
C29 C 0.5611(2) -0.12809(15) 0.13310(8) 0.0229(3) Uani 1 1 d . . .
C31 C 0.8662(2) -0.18232(15) 0.10997(8) 0.0242(3) Uani 1 1 d . . .
H31 H 0.9380 -0.1258 0.1483 0.029 Uiso 1 1 calc R . .
C35 C 0.5581(2) -0.28431(15) 0.03726(8) 0.0237(3) Uani 1 1 d . . .
H35 H 0.4180 -0.2983 0.0260 0.028 Uiso 1 1 calc R . .
C17 C 0.5752(2) 0.59368(16) 0.21598(9) 0.0286(4) Uani 1 1 d . . .
H17 H 0.5854 0.6797 0.2223 0.034 Uiso 1 1 calc R . .
C18 C 0.4649(2) 0.52459(15) 0.25028(8) 0.0257(3) Uani 1 1 d . . .
H18 H 0.3999 0.5634 0.2805 0.031 Uiso 1 1 calc R . .
C33 C 0.8623(2) -0.32936(15) 0.01487(8) 0.0252(3) Uani 1 1 d . . .
C2 C 0.1175(2) -0.27290(16) 0.26165(8) 0.0265(3) Uani 1 1 d . . .
H2 H 0.0994 -0.3601 0.2528 0.032 Uiso 1 1 calc R . .
C4 C 0.0372(2) -0.09405(16) 0.31831(8) 0.0262(3) Uani 1 1 d . . .
H4 H -0.0330 -0.0591 0.3481 0.031 Uiso 1 1 calc R . .
C44 C 0.8538(2) 0.16105(15) 0.16518(8) 0.0238(3) Uani 1 1 d . . .
H44 H 0.8990 0.1761 0.2092 0.029 Uiso 1 1 calc R . .
C15 C 0.6640(2) 0.41579(15) 0.16212(8) 0.0255(3) Uani 1 1 d . . .
H15 H 0.7339 0.3805 0.1323 0.031 Uiso 1 1 calc R . .
C20 C -0.0462(2) 0.16768(15) 0.37929(8) 0.0248(3) Uani 1 1 d . . .
C34 C 0.6560(2) -0.34901(15) -0.00223(8) 0.0247(3) Uani 1 1 d . . .
H34 H 0.5844 -0.4060 -0.0404 0.030 Uiso 1 1 calc R . .
C45 C 0.9792(2) 0.13465(16) 0.12276(8) 0.0273(3) Uani 1 1 d . . .
H45 H 1.1098 0.1321 0.1380 0.033 Uiso 1 1 calc R . .
C21 C -0.1794(2) 0.17431(15) 0.42374(8) 0.0244(3) Uani 1 1 d . . .
C24 C -0.4489(2) 0.17500(16) 0.50795(8) 0.0274(3) Uani 1 1 d . . .
C3 C 0.0152(3) -0.21837(16) 0.30598(8) 0.0284(4) Uani 1 1 d . . .
H3 H -0.0694 -0.2690 0.3273 0.034 Uiso 1 1 calc R . .
C25 C -0.2706(3) 0.14721(17) 0.52435(8) 0.0293(4) Uani 1 1 d . . .
H25 H -0.2406 0.1284 0.5638 0.035 Uiso 1 1 calc R . .
C46 C 0.9147(3) 0.11231(16) 0.05890(8) 0.0283(4) Uani 1 1 d . . .
H46 H 1.0015 0.0957 0.0303 0.034 Uiso 1 1 calc R . .
C23 C -0.4932(3) 0.20101(18) 0.45009(8) 0.0310(4) Uani 1 1 d . . .
H23 H -0.6157 0.2187 0.4390 0.037 Uiso 1 1 calc R . .
C42 C 0.3335(3) 0.43540(17) 0.38659(8) 0.0312(4) Uani 1 1 d . . .
H42 H 0.4607 0.4241 0.3984 0.037 Uiso 1 1 calc R . .
C38 C 0.0522(3) 0.41190(16) 0.30749(9) 0.0278(3) Uani 1 1 d . . .
H38 H -0.0137 0.3845 0.2649 0.033 Uiso 1 1 calc R . .
C26 C -0.1374(3) 0.14750(17) 0.48208(8) 0.0290(4) Uani 1 1 d . . .
H26 H -0.0155 0.1291 0.4931 0.035 Uiso 1 1 calc R . .
C47 C 0.7232(3) 0.11405(15) 0.03633(8) 0.0268(3) Uani 1 1 d . . .
H47 H 0.6776 0.0966 -0.0077 0.032 Uiso 1 1 calc R . .
C22 C -0.3600(3) 0.20143(17) 0.40835(8) 0.0301(4) Uani 1 1 d . . .
H22 H -0.3911 0.2202 0.3689 0.036 Uiso 1 1 calc R . .
C39 C -0.0330(3) 0.47495(17) 0.35245(10) 0.0344(4) Uani 1 1 d . . .
H39 H -0.1579 0.4891 0.3406 0.041 Uiso 1 1 calc R . .
C36 C 0.8753(3) -0.46441(18) -0.08093(9) 0.0357(4) Uani 1 1 d . . .
H36A H 0.7614 -0.5295 -0.0755 0.054 Uiso 1 1 calc R . .
H36B H 0.9688 -0.5028 -0.1012 0.054 Uiso 1 1 calc R . .
H36C H 0.8274 -0.4148 -0.1073 0.054 Uiso 1 1 calc R . .
C41 C 0.2477(3) 0.49871(18) 0.43152(9) 0.0394(5) Uani 1 1 d . . .
H41 H 0.3157 0.5292 0.4739 0.047 Uiso 1 1 calc R . .
C40 C 0.0638(3) 0.51737(18) 0.41473(10) 0.0406(5) Uani 1 1 d . . .
H40 H 0.0042 0.5589 0.4456 0.049 Uiso 1 1 calc R . .
C27 C -0.5381(3) 0.1671(2) 0.60867(9) 0.0410(5) Uani 1 1 d . . .
H27A H -0.5218 0.0841 0.6071 0.062 Uiso 1 1 calc R . .
H27B H -0.6448 0.1781 0.6324 0.062 Uiso 1 1 calc R . .
H27C H -0.4124 0.2304 0.6295 0.062 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C8 0.0208(7) 0.0177(7) 0.0219(7) 0.0053(6) 0.0034(5) 0.0086(6)
C13 0.0225(7) 0.0175(7) 0.0258(8) 0.0060(6) 0.0031(6) 0.0078(6)
O2 0.0351(7) 0.0277(7) 0.0395(7) 0.0085(5) 0.0185(5) 0.0170(5)
C9 0.0208(7) 0.0185(7) 0.0210(7) 0.0055(6) 0.0043(5) 0.0084(6)
C11 0.0199(7) 0.0188(7) 0.0222(7) 0.0061(6) 0.0036(5) 0.0082(6)
C12 0.0210(7) 0.0181(7) 0.0261(8) 0.0075(6) 0.0040(6) 0.0075(6)
C43 0.0223(7) 0.0155(7) 0.0267(8) 0.0077(6) 0.0075(6) 0.0072(6)
C5 0.0218(7) 0.0209(8) 0.0223(7) 0.0078(6) 0.0034(6) 0.0074(6)
C6 0.0221(7) 0.0178(7) 0.0219(7) 0.0066(6) 0.0036(6) 0.0085(6)
C7 0.0213(7) 0.0189(7) 0.0227(7) 0.0066(6) 0.0042(6) 0.0090(6)
C14 0.0234(7) 0.0183(7) 0.0227(8) 0.0049(6) 0.0036(6) 0.0086(6)
C10 0.0220(7) 0.0194(7) 0.0197(7) 0.0053(6) 0.0028(5) 0.0079(6)
C19 0.0267(7) 0.0204(8) 0.0249(8) 0.0074(6) 0.0047(6) 0.0092(6)
C28 0.0239(7) 0.0180(7) 0.0270(8) 0.0088(6) 0.0047(6) 0.0069(6)
C30 0.0274(7) 0.0174(7) 0.0264(8) 0.0100(6) 0.0092(6) 0.0105(6)
O1 0.0305(6) 0.0438(8) 0.0329(7) 0.0089(6) 0.0134(5) 0.0129(6)
C32 0.0231(7) 0.0262(8) 0.0341(9) 0.0133(7) 0.0072(6) 0.0095(6)
C16 0.0263(8) 0.0237(8) 0.0404(10) 0.0148(7) 0.0095(7) 0.0082(6)
C48 0.0264(8) 0.0211(8) 0.0288(8) 0.0087(6) 0.0057(6) 0.0090(6)
C1 0.0271(8) 0.0187(8) 0.0281(8) 0.0078(6) 0.0049(6) 0.0097(6)
C37 0.0288(8) 0.0165(7) 0.0278(8) 0.0056(6) 0.0090(6) 0.0097(6)
C29 0.0267(7) 0.0182(7) 0.0268(8) 0.0092(6) 0.0062(6) 0.0078(6)
C31 0.0273(8) 0.0181(8) 0.0295(8) 0.0085(6) 0.0056(6) 0.0081(6)
C35 0.0235(7) 0.0214(8) 0.0296(8) 0.0089(6) 0.0067(6) 0.0090(6)
C17 0.0284(8) 0.0169(8) 0.0439(10) 0.0104(7) 0.0072(7) 0.0098(6)
C18 0.0264(8) 0.0186(8) 0.0344(9) 0.0063(7) 0.0056(6) 0.0104(6)
C33 0.0310(8) 0.0214(8) 0.0324(9) 0.0124(7) 0.0155(7) 0.0147(6)
C2 0.0283(8) 0.0194(8) 0.0352(9) 0.0115(7) 0.0065(7) 0.0085(6)
C4 0.0269(8) 0.0258(9) 0.0304(9) 0.0108(7) 0.0108(6) 0.0096(6)
C44 0.0252(7) 0.0213(8) 0.0269(8) 0.0067(6) 0.0047(6) 0.0093(6)
C15 0.0253(8) 0.0205(8) 0.0346(9) 0.0108(7) 0.0091(6) 0.0084(6)
C20 0.0277(8) 0.0236(8) 0.0261(8) 0.0082(6) 0.0058(6) 0.0101(6)
C34 0.0320(8) 0.0199(8) 0.0244(8) 0.0063(6) 0.0078(6) 0.0092(6)
C45 0.0230(7) 0.0230(8) 0.0386(10) 0.0090(7) 0.0074(7) 0.0093(6)
C21 0.0279(8) 0.0224(8) 0.0250(8) 0.0053(6) 0.0080(6) 0.0094(6)
C24 0.0268(8) 0.0268(9) 0.0290(9) 0.0037(7) 0.0102(6) 0.0085(7)
C3 0.0292(8) 0.0246(8) 0.0358(9) 0.0142(7) 0.0111(7) 0.0079(7)
C25 0.0329(9) 0.0330(10) 0.0258(8) 0.0101(7) 0.0077(7) 0.0124(7)
C46 0.0331(9) 0.0216(8) 0.0363(9) 0.0103(7) 0.0161(7) 0.0113(7)
C23 0.0258(8) 0.0365(10) 0.0333(9) 0.0079(8) 0.0067(7) 0.0133(7)
C42 0.0381(9) 0.0254(9) 0.0296(9) 0.0044(7) 0.0053(7) 0.0100(7)
C38 0.0312(8) 0.0215(8) 0.0351(9) 0.0092(7) 0.0099(7) 0.0117(7)
C26 0.0292(8) 0.0331(9) 0.0310(9) 0.0103(7) 0.0085(7) 0.0164(7)
C47 0.0353(9) 0.0226(8) 0.0260(8) 0.0091(7) 0.0090(7) 0.0102(7)
C22 0.0297(8) 0.0362(10) 0.0282(9) 0.0102(7) 0.0060(7) 0.0140(7)
C39 0.0382(10) 0.0232(9) 0.0513(12) 0.0130(8) 0.0209(8) 0.0167(7)
C36 0.0461(11) 0.0287(10) 0.0382(10) 0.0078(8) 0.0232(8) 0.0142(8)
C41 0.0574(12) 0.0270(10) 0.0312(10) 0.0012(8) 0.0105(9) 0.0108(9)
C40 0.0577(13) 0.0259(10) 0.0454(12) 0.0073(8) 0.0277(10) 0.0175(9)
C27 0.0390(10) 0.0573(14) 0.0302(10) 0.0123(9) 0.0155(8) 0.0143(9)

_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
C8 C11 1.423(2) . ?
C8 C7 1.439(2) . ?
C8 C9 1.462(2) . ?
C13 C14 1.404(2) . ?
C13 C12 1.437(2) . ?
C13 C18 1.439(2) . ?
O2 C33 1.3671(19) . ?
O2 C36 1.424(2) . ?
C9 C14 1.427(2) . ?
C9 C10 1.434(2) . ?
C11 C12 1.406(2) . ?
C11 C43 1.495(2) . ?
C12 C15 1.439(2) . ?
C43 C48 1.393(2) . ?
C43 C44 1.395(2) . ?
C5 C10 1.413(2) . ?
C5 C6 1.432(2) . ?
C5 C4 1.436(2) . ?
C6 C7 1.413(2) . ?
C6 C1 1.436(2) . ?
C7 C28 1.434(2) . ?
C14 C37 1.498(2) . ?
C10 C19 1.432(2) . ?
C19 C20 1.208(2) . ?
C28 C29 1.205(2) . ?
C30 C35 1.393(2) . ?
C30 C31 1.404(2) . ?
C30 C29 1.438(2) . ?
O1 C24 1.3704(19) . ?
O1 C27 1.425(2) . ?
C32 C31 1.385(2) . ?
C32 C33 1.389(2) . ?
C32 H32 0.9500 . ?
C16 C15 1.362(2) . ?
C16 C17 1.418(2) . ?
C16 H16 0.9500 . ?
C48 C47 1.392(2) . ?
C48 H48 0.9500 . ?
C1 C2 1.360(2) . ?
C1 H1 0.9500 . ?
C37 C42 1.393(2) . ?
C37 C38 1.399(2) . ?
C31 H31 0.9500 . ?
C35 C34 1.385(2) . ?
C35 H35 0.9500 . ?
C17 C18 1.360(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C33 C34 1.402(2) . ?
C2 C3 1.415(2) . ?
C2 H2 0.9500 . ?
C4 C3 1.360(2) . ?
C4 H4 0.9500 . ?
C44 C45 1.396(2) . ?
C44 H44 0.9500 . ?
C15 H15 0.9500 . ?
C20 C21 1.432(2) . ?
C34 H34 0.9500 . ?
C45 C46 1.378(3) . ?
C45 H45 0.9500 . ?
C21 C26 1.396(2) . ?
C21 C22 1.403(2) . ?
C24 C23 1.384(2) . ?
C24 C25 1.396(2) . ?
C3 H3 0.9500 . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C46 C47 1.386(2) . ?
C46 H46 0.9500 . ?
C23 C22 1.382(2) . ?
C23 H23 0.9500 . ?
C42 C41 1.393(3) . ?
C42 H42 0.9500 . ?
C38 C39 1.389(2) . ?
C38 H38 0.9500 . ?
C26 H26 0.9500 . ?
C47 H47 0.9500 . ?
C22 H22 0.9500 . ?
C39 C40 1.389(3) . ?
C39 H39 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C40 1.384(3) . ?
C41 H41 0.9500 . ?
C40 H40 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C11 C8 C7 121.67(13) . . ?
C11 C8 C9 119.35(13) . . ?
C7 C8 C9 118.93(13) . . ?
C14 C13 C12 120.25(14) . . ?
C14 C13 C18 121.54(14) . . ?
C12 C13 C18 118.21(14) . . ?
C33 O2 C36 116.95(14) . . ?
C14 C9 C10 121.79(13) . . ?
C14 C9 C8 119.22(13) . . ?
C10 C9 C8 118.98(13) . . ?
C12 C11 C8 120.31(14) . . ?
C12 C11 C43 115.87(13) . . ?
C8 C11 C43 123.82(13) . . ?
C11 C12 C13 120.41(13) . . ?
C11 C12 C15 121.44(14) . . ?
C13 C12 C15 118.14(14) . . ?
C48 C43 C44 118.97(14) . . ?
C48 C43 C11 120.44(13) . . ?
C44 C43 C11 120.07(14) . . ?
C10 C5 C6 120.12(13) . . ?
C10 C5 C4 121.78(14) . . ?
C6 C5 C4 118.10(14) . . ?
C7 C6 C5 120.28(14) . . ?
C7 C6 C1 121.29(14) . . ?
C5 C6 C1 118.41(14) . . ?
C6 C7 C28 115.93(14) . . ?
C6 C7 C8 120.74(13) . . ?
C28 C7 C8 123.31(13) . . ?
C13 C14 C9 120.36(14) . . ?
C13 C14 C37 116.77(14) . . ?
C9 C14 C37 122.85(13) . . ?
C5 C10 C19 115.02(13) . . ?
C5 C10 C9 120.95(14) . . ?
C19 C10 C9 124.02(14) . . ?
C20 C19 C10 165.80(17) . . ?
C29 C28 C7 170.73(16) . . ?
C35 C30 C31 118.48(14) . . ?
C35 C30 C29 121.75(15) . . ?
C31 C30 C29 119.76(15) . . ?
C24 O1 C27 116.90(14) . . ?
C31 C32 C33 120.09(15) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C15 C16 C17 120.17(15) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C47 C48 C43 120.67(15) . . ?
C47 C48 H48 119.7 . . ?
C43 C48 H48 119.7 . . ?
C2 C1 C6 121.32(15) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C42 C37 C38 118.70(15) . . ?
C42 C37 C14 120.01(15) . . ?
C38 C37 C14 121.15(15) . . ?
C28 C29 C30 174.03(17) . . ?
C32 C31 C30 120.63(16) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C34 C35 C30 121.46(15) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C18 C17 C16 120.66(15) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 121.28(15) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
O2 C33 C32 115.74(15) . . ?
O2 C33 C34 124.15(16) . . ?
C32 C33 C34 120.11(15) . . ?
C1 C2 C3 120.29(15) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C3 C4 C5 121.38(15) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C43 C44 C45 120.08(15) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C16 C15 C12 121.51(15) . . ?
C16 C15 H15 119.2 . . ?
C12 C15 H15 119.2 . . ?
C19 C20 C21 177.61(18) . . ?
C35 C34 C33 119.19(15) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C46 C45 C44 120.36(15) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C26 C21 C22 118.48(15) . . ?
C26 C21 C20 120.68(15) . . ?
C22 C21 C20 120.75(15) . . ?
O1 C24 C23 115.57(15) . . ?
O1 C24 C25 124.11(16) . . ?
C23 C24 C25 120.33(15) . . ?
C4 C3 C2 120.49(15) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C26 C25 C24 119.09(16) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C45 C46 C47 120.08(15) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C22 C23 C24 120.32(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C37 C42 C41 120.54(18) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C39 C38 C37 120.51(17) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C25 C26 C21 121.25(15) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C46 C47 C48 119.81(16) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C23 C22 C21 120.53(16) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C38 C39 C40 120.21(18) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C41 C42 120.29(19) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C40 C39 119.64(17) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        30.55
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.052