#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:06:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178680 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/91/4079142.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4079142
loop_
_publ_author_name
'Ishida, Shintaro'
'Uchida, Kenya'
'Onodera, Tsunenobu'
'Oikawa, Hidetoshi'
'Kira, Mitsuo'
'Iwamoto, Takeaki'
_publ_section_title
;
 Siloxy-Substituted Cyclopentadiene Showing Aggregation-Enhanced Emission:
 An Application of Cycloaddition of Isolable Dialkylsilylene
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              5983
_journal_paper_doi               10.1021/om3005178
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C64 H107 O Si10'
_chemical_formula_weight         1173.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.396(2)
_cell_angle_beta                 101.368(2)
_cell_angle_gamma                105.622(2)
_cell_formula_units_Z            2
_cell_length_a                   11.556(2)
_cell_length_b                   14.496(3)
_cell_length_c                   22.110(4)
_cell_measurement_reflns_used    9166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.29
_cell_volume                     3463.8(11)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0855
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32812
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.9560
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         12138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                8814
_reflns_number_total             12138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3005178_si_002.cif
_cod_data_source_block           sik23
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079142
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Si1 Si 0.31330(5) 0.62872(4) 0.30100(3) 0.01297(14) Uani 1 1 d .
O1 O 0.23749(12) 0.55707(10) 0.23276(7) 0.0139(3) Uani 1 1 d .
C1 C 0.25434(18) 0.57974(16) 0.17524(10) 0.0136(5) Uani 1 1 d .
C2 C 0.22611(19) 0.51826(16) 0.12146(10) 0.0147(5) Uani 1 1 d .
C3 C 0.27937(19) 0.57616(16) 0.07552(10) 0.0156(5) Uani 1 1 d .
C4 C 0.33654(19) 0.66973(16) 0.10187(10) 0.0154(5) Uani 1 1 d .
C5 C 0.31793(18) 0.67779(16) 0.16600(10) 0.0132(5) Uani 1 1 d .
C6 C 0.33868(18) 0.75537(16) 0.20899(10) 0.0142(5) Uani 1 1 d .
C7 C 0.30359(19) 0.74905(15) 0.27223(10) 0.0136(5) Uani 1 1 d .
H1 H 0.2134 0.7430 0.2626 0.016 Uiso 1 1 calc R
C8 C 0.36563(18) 0.85316(15) 0.30867(10) 0.0142(5) Uani 1 1 d .
H2 H 0.3438 0.8655 0.3495 0.017 Uiso 1 1 calc R
C9 C 0.50144(19) 0.87921(15) 0.30999(11) 0.0161(5) Uani 1 1 d .
H3 H 0.5644 0.8931 0.3471 0.019 Uiso 1 1 calc R
C10 C 0.52267(19) 0.88048(16) 0.25299(11) 0.0168(5) Uani 1 1 d .
H4 H 0.6026 0.8938 0.2446 0.020 Uiso 1 1 calc R
C11 C 0.40437(19) 0.85818(16) 0.20292(10) 0.0159(5) Uani 1 1 d .
H5 H 0.4130 0.8725 0.1602 0.019 Uiso 1 1 calc R
C12 C 0.46353(19) 0.59717(16) 0.33139(10) 0.0153(5) Uani 1 1 d .
C13 C 0.4059(2) 0.50802(17) 0.36444(11) 0.0186(5) Uani 1 1 d .
H6 H 0.3614 0.4511 0.3326 0.022 Uiso 1 1 calc R
H7 H 0.4727 0.4915 0.3928 0.022 Uiso 1 1 calc R
C14 C 0.31682(19) 0.53225(17) 0.40138(10) 0.0184(5) Uani 1 1 d .
H8 H 0.3638 0.5805 0.4382 0.022 Uiso 1 1 calc R
H9 H 0.2722 0.4732 0.4163 0.022 Uiso 1 1 calc R
C15 C 0.22078(19) 0.57417(16) 0.35929(10) 0.0151(5) Uani 1 1 d .
Si2 Si 0.08107(6) 0.46638(5) 0.31679(3) 0.01910(16) Uani 1 1 d .
C16 C -0.0157(2) 0.40831(19) 0.37071(12) 0.0308(6) Uani 1 1 d .
H10 H -0.0490 0.4559 0.3896 0.046 Uiso 1 1 calc R
H11 H 0.0354 0.3852 0.4035 0.046 Uiso 1 1 calc R
H12 H -0.0839 0.3536 0.3470 0.046 Uiso 1 1 calc R
C17 C 0.1253(2) 0.36042(17) 0.28448(11) 0.0238(6) Uani 1 1 d .
H13 H 0.0506 0.3084 0.2642 0.036 Uiso 1 1 calc R
H14 H 0.1735 0.3373 0.3184 0.036 Uiso 1 1 calc R
H15 H 0.1749 0.3803 0.2540 0.036 Uiso 1 1 calc R
C18 C -0.0261(2) 0.50245(18) 0.25446(11) 0.0239(6) Uani 1 1 d .
H16 H 0.0206 0.5371 0.2265 0.036 Uiso 1 1 calc R
H17 H -0.0665 0.5447 0.2735 0.036 Uiso 1 1 calc R
H18 H -0.0888 0.4445 0.2307 0.036 Uiso 1 1 calc R
Si3 Si 0.53337(6) 0.54557(5) 0.26998(3) 0.01705(15) Uani 1 1 d .
C19 C 0.67302(19) 0.51030(17) 0.30721(12) 0.0237(6) Uani 1 1 d .
H19 H 0.6517 0.4665 0.3376 0.036 Uiso 1 1 calc R
H20 H 0.7388 0.5684 0.3284 0.036 Uiso 1 1 calc R
H21 H 0.7014 0.4776 0.2751 0.036 Uiso 1 1 calc R
C20 C 0.4284(2) 0.42888(16) 0.22572(11) 0.0207(5) Uani 1 1 d .
H22 H 0.3474 0.4370 0.2086 0.031 Uiso 1 1 calc R
H23 H 0.4194 0.3794 0.2536 0.031 Uiso 1 1 calc R
H24 H 0.4630 0.4088 0.1917 0.031 Uiso 1 1 calc R
C21 C 0.5796(2) 0.63164(17) 0.21439(11) 0.0227(6) Uani 1 1 d .
H25 H 0.6649 0.6372 0.2119 0.034 Uiso 1 1 calc R
H26 H 0.5733 0.6953 0.2290 0.034 Uiso 1 1 calc R
H27 H 0.5249 0.6076 0.1731 0.034 Uiso 1 1 calc R
Si4 Si 0.16244(6) 0.64568(5) 0.41722(3) 0.01854(16) Uani 1 1 d .
C22 C 0.1544(2) 0.58297(19) 0.48824(11) 0.0271(6) Uani 1 1 d .
H28 H 0.1112 0.6124 0.5145 0.041 Uiso 1 1 calc R
H29 H 0.2381 0.5895 0.5117 0.041 Uiso 1 1 calc R
H30 H 0.1097 0.5143 0.4755 0.041 Uiso 1 1 calc R
C23 C 0.0068(2) 0.66019(19) 0.38542(12) 0.0272(6) Uani 1 1 d .
H31 H -0.0111 0.7057 0.4148 0.041 Uiso 1 1 calc R
H32 H -0.0560 0.5974 0.3794 0.041 Uiso 1 1 calc R
H33 H 0.0058 0.6850 0.3454 0.041 Uiso 1 1 calc R
C24 C 0.2601(2) 0.77029(18) 0.45368(11) 0.0236(6) Uani 1 1 d .
H34 H 0.2771 0.8105 0.4209 0.035 Uiso 1 1 calc R
H35 H 0.3381 0.7667 0.4791 0.035 Uiso 1 1 calc R
H36 H 0.2163 0.7989 0.4801 0.035 Uiso 1 1 calc R
Si5 Si 0.59626(5) 0.68686(5) 0.39172(3) 0.01790(15) Uani 1 1 d .
C25 C 0.6723(2) 0.62214(19) 0.45110(11) 0.0286(6) Uani 1 1 d .
H37 H 0.7438 0.6687 0.4793 0.043 Uiso 1 1 calc R
H38 H 0.6994 0.5727 0.4298 0.043 Uiso 1 1 calc R
H39 H 0.6132 0.5913 0.4750 0.043 Uiso 1 1 calc R
C26 C 0.72101(19) 0.76059(17) 0.35683(11) 0.0224(6) Uani 1 1 d .
H40 H 0.7770 0.8132 0.3884 0.034 Uiso 1 1 calc R
H41 H 0.6835 0.7878 0.3215 0.034 Uiso 1 1 calc R
H42 H 0.7674 0.7191 0.3425 0.034 Uiso 1 1 calc R
C27 C 0.5505(2) 0.77432(18) 0.44203(11) 0.0240(6) Uani 1 1 d .
H43 H 0.5154 0.7416 0.4743 0.036 Uiso 1 1 calc R
H44 H 0.4889 0.7987 0.4164 0.036 Uiso 1 1 calc R
H45 H 0.6233 0.8284 0.4617 0.036 Uiso 1 1 calc R
C28 C 0.1646(2) 0.41277(17) 0.10809(10) 0.0204(5) Uani 1 1 d .
C29 C 0.2193(2) 0.35174(18) 0.07942(11) 0.0289(6) Uani 1 1 d .
H46 H 0.2965 0.3782 0.0692 0.035 Uiso 1 1 calc R
C30 C 0.1620(3) 0.2531(2) 0.06577(13) 0.0422(8) Uani 1 1 d .
H47 H 0.2001 0.2124 0.0463 0.051 Uiso 1 1 calc R
C31 C 0.0512(3) 0.2139(2) 0.08013(13) 0.0489(9) Uani 1 1 d .
H48 H 0.0127 0.1461 0.0709 0.059 Uiso 1 1 calc R
C32 C -0.0054(3) 0.2727(2) 0.10825(13) 0.0449(8) Uani 1 1 d .
H49 H -0.0829 0.2454 0.1180 0.054 Uiso 1 1 calc R
C33 C 0.0515(2) 0.37229(19) 0.12220(11) 0.0293(6) Uani 1 1 d .
H50 H 0.0126 0.4125 0.1415 0.035 Uiso 1 1 calc R
C34 C 0.2694(2) 0.53844(16) 0.01013(10) 0.0172(5) Uani 1 1 d .
C35 C 0.3736(2) 0.55515(18) -0.01529(11) 0.0246(6) Uani 1 1 d .
H51 H 0.4528 0.5875 0.0104 0.029 Uiso 1 1 calc R
C36 C 0.3618(2) 0.5246(2) -0.07792(12) 0.0310(6) Uani 1 1 d .
H52 H 0.4331 0.5359 -0.0948 0.037 Uiso 1 1 calc R
C37 C 0.2473(2) 0.47815(19) -0.11574(12) 0.0310(6) Uani 1 1 d .
H53 H 0.2394 0.4588 -0.1587 0.037 Uiso 1 1 calc R
C38 C 0.1442(2) 0.45990(18) -0.09077(11) 0.0259(6) Uani 1 1 d .
H54 H 0.0653 0.4275 -0.1167 0.031 Uiso 1 1 calc R
C39 C 0.1548(2) 0.48847(17) -0.02827(11) 0.0214(5) Uani 1 1 d .
H55 H 0.0834 0.4739 -0.0114 0.026 Uiso 1 1 calc R
C40 C 0.4010(2) 0.74628(16) 0.06920(10) 0.0171(5) Uani 1 1 d .
C41 C 0.3376(2) 0.77253(18) 0.01604(11) 0.0254(6) Uani 1 1 d .
H56 H 0.2511 0.7435 0.0020 0.031 Uiso 1 1 calc R
C42 C 0.3983(2) 0.8400(2) -0.01658(13) 0.0353(7) Uani 1 1 d .
H57 H 0.3534 0.8572 -0.0526 0.042 Uiso 1 1 calc R
C43 C 0.5249(2) 0.88279(19) 0.00296(12) 0.0341(7) Uani 1 1 d .
H58 H 0.5668 0.9291 -0.0195 0.041 Uiso 1 1 calc R
C44 C 0.5890(2) 0.85727(19) 0.05534(12) 0.0294(6) Uani 1 1 d .
H59 H 0.6756 0.8861 0.0689 0.035 Uiso 1 1 calc R
C45 C 0.5281(2) 0.78980(17) 0.08851(11) 0.0219(6) Uani 1 1 d .
H60 H 0.5734 0.7731 0.1246 0.026 Uiso 1 1 calc R
Si6 Si 0.33011(5) 0.93798(4) 0.24789(3) 0.01478(15) Uani 1 1 d .
C46 C 0.41812(19) 1.07314(16) 0.26821(10) 0.0174(5) Uani 1 1 d .
C47 C 0.3278(2) 1.11652(17) 0.22386(11) 0.0223(6) Uani 1 1 d .
H61 H 0.3428 1.1854 0.2397 0.027 Uiso 1 1 calc R
H62 H 0.3447 1.1130 0.1817 0.027 Uiso 1 1 calc R
C48 C 0.1928(2) 1.06140(16) 0.21997(12) 0.0229(6) Uani 1 1 d .
H63 H 0.1396 1.0794 0.1848 0.027 Uiso 1 1 calc R
H64 H 0.1693 1.0804 0.2588 0.027 Uiso 1 1 calc R
C49 C 0.16976(19) 0.94763(16) 0.21039(10) 0.0177(5) Uani 1 1 d .
Si7 Si 0.43663(6) 1.12932(5) 0.35247(3) 0.02143(16) Uani 1 1 d .
C50 C 0.4860(3) 1.05597(19) 0.41331(12) 0.0328(7) Uani 1 1 d .
H65 H 0.5617 1.0419 0.4073 0.049 Uiso 1 1 calc R
H66 H 0.4207 0.9952 0.4097 0.049 Uiso 1 1 calc R
H67 H 0.5015 1.0924 0.4547 0.049 Uiso 1 1 calc R
C51 C 0.5489(2) 1.25319(18) 0.37279(12) 0.0330(7) Uani 1 1 d .
H68 H 0.5513 1.2795 0.4154 0.049 Uiso 1 1 calc R
H69 H 0.5229 1.2954 0.3438 0.049 Uiso 1 1 calc R
H70 H 0.6311 1.2496 0.3699 0.049 Uiso 1 1 calc R
C52 C 0.2952(2) 1.1572(2) 0.36883(13) 0.0386(7) Uani 1 1 d .
H71 H 0.2272 1.0972 0.3618 0.058 Uiso 1 1 calc R
H72 H 0.2721 1.2020 0.3410 0.058 Uiso 1 1 calc R
H73 H 0.3126 1.1869 0.4122 0.058 Uiso 1 1 calc R
Si8 Si 0.57440(6) 1.11609(5) 0.24531(3) 0.02078(16) Uani 1 1 d .
C53 C 0.7107(2) 1.10923(18) 0.30553(12) 0.0264(6) Uani 1 1 d .
H74 H 0.7058 1.0413 0.3088 0.040 Uiso 1 1 calc R
H75 H 0.7101 1.1418 0.3459 0.040 Uiso 1 1 calc R
H76 H 0.7871 1.1410 0.2932 0.040 Uiso 1 1 calc R
C54 C 0.5815(2) 1.05606(18) 0.16878(11) 0.0271(6) Uani 1 1 d .
H77 H 0.5107 1.0580 0.1367 0.041 Uiso 1 1 calc R
H78 H 0.5796 0.9887 0.1721 0.041 Uiso 1 1 calc R
H79 H 0.6581 1.0901 0.1574 0.041 Uiso 1 1 calc R
C55 C 0.6046(2) 1.24491(18) 0.22944(13) 0.0312(6) Uani 1 1 d .
H80 H 0.6868 1.2674 0.2207 0.047 Uiso 1 1 calc R
H81 H 0.6004 1.2857 0.2659 0.047 Uiso 1 1 calc R
H82 H 0.5423 1.2489 0.1934 0.047 Uiso 1 1 calc R
Si9 Si 0.04022(6) 0.89375(5) 0.25087(3) 0.02233(17) Uani 1 1 d .
C56 C 0.0995(2) 0.8920(2) 0.33583(12) 0.0314(6) Uani 1 1 d .
H83 H 0.0308 0.8813 0.3569 0.047 Uiso 1 1 calc R
H84 H 0.1607 0.9540 0.3540 0.047 Uiso 1 1 calc R
H85 H 0.1380 0.8397 0.3410 0.047 Uiso 1 1 calc R
C57 C -0.0526(2) 0.76633(19) 0.21922(12) 0.0286(6) Uani 1 1 d .
H86 H 0.0027 0.7256 0.2191 0.043 Uiso 1 1 calc R
H87 H -0.0986 0.7640 0.1766 0.043 Uiso 1 1 calc R
H88 H -0.1106 0.7426 0.2454 0.043 Uiso 1 1 calc R
C58 C -0.0734(2) 0.9656(2) 0.24620(14) 0.0388(7) Uani 1 1 d .
H89 H -0.1089 0.9677 0.2024 0.058 Uiso 1 1 calc R
H90 H -0.0314 1.0316 0.2673 0.058 Uiso 1 1 calc R
H91 H -0.1394 0.9351 0.2664 0.058 Uiso 1 1 calc R
Si10 Si 0.11497(6) 0.90665(5) 0.12289(3) 0.01989(16) Uani 1 1 d .
C59 C 0.2231(2) 0.97739(18) 0.07850(11) 0.0277(6) Uani 1 1 d .
H92 H 0.3048 0.9681 0.0918 0.042 Uiso 1 1 calc R
H93 H 0.2296 1.0462 0.0867 0.042 Uiso 1 1 calc R
H94 H 0.1914 0.9548 0.0338 0.042 Uiso 1 1 calc R
C60 C 0.0915(2) 0.77629(17) 0.09801(11) 0.0252(6) Uani 1 1 d .
H95 H 0.0390 0.7573 0.0559 0.038 Uiso 1 1 calc R
H96 H 0.0517 0.7378 0.1268 0.038 Uiso 1 1 calc R
H97 H 0.1715 0.7651 0.0982 0.038 Uiso 1 1 calc R
C61 C -0.0378(2) 0.92959(19) 0.09333(12) 0.0287(6) Uani 1 1 d .
H98 H -0.0548 0.9251 0.0478 0.043 Uiso 1 1 calc R
H99 H -0.0349 0.9944 0.1113 0.043 Uiso 1 1 calc R
H100 H -0.1033 0.8812 0.1055 0.043 Uiso 1 1 calc R
C62 C -0.0019(3) 0.8185(3) 0.56898(17) 0.0670(11) Uani 1 1 d .
H101 H -0.0873 0.8066 0.5733 0.100 Uiso 1 1 calc R
H102 H 0.0489 0.8074 0.6072 0.100 Uiso 1 1 calc R
H103 H 0.0007 0.7745 0.5337 0.100 Uiso 1 1 calc R
C63 C 0.0483(5) 0.9235(4) 0.5577(3) 0.1165(18) Uani 1 1 d .
H104 H 0.0536 0.9677 0.5952 0.140 Uiso 1 1 calc R
H105 H 0.1326 0.9341 0.5506 0.140 Uiso 1 1 calc R
C64 C -0.0249(5) 0.9452(3) 0.5074(2) 0.1008(16) Uani 1 1 d .
H106 H -0.1088 0.9351 0.5149 0.121 Uiso 1 1 calc R
H107 H -0.0314 0.8998 0.4703 0.121 Uiso 1 1 calc R
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'
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_3
O1 Si1 C15 103.47(9) .
O1 Si1 C12 108.81(9) .
C15 Si1 C12 99.44(9) .
O1 Si1 C7 96.43(9) .
C15 Si1 C7 121.30(10) .
C12 Si1 C7 125.14(9) .
C1 O1 Si1 124.33(13) .
C2 C1 O1 127.6(2) .
C2 C1 C5 110.25(19) .
O1 C1 C5 121.98(18) .
C1 C2 C28 130.1(2) .
C1 C2 C3 106.28(19) .
C28 C2 C3 123.4(2) .
C4 C3 C34 124.6(2) .
C4 C3 C2 110.45(19) .
C34 C3 C2 124.9(2) .
C3 C4 C5 106.97(19) .
C3 C4 C40 124.3(2) .
C5 C4 C40 128.66(19) .
C6 C5 C1 122.1(2) .
C6 C5 C4 131.7(2) .
C1 C5 C4 105.82(18) .
C5 C6 C11 125.1(2) .
C5 C6 C7 123.8(2) .
C11 C6 C7 111.06(18) .
C6 C7 C8 104.27(17) .
C6 C7 Si1 110.37(15) .
C8 C7 Si1 127.25(15) .
C9 C8 C7 108.00(17) .
C9 C8 Si6 94.75(14) .
C7 C8 Si6 104.11(14) .
C10 C9 C8 111.89(19) .
C9 C10 C11 112.26(19) .
C6 C11 C10 102.69(17) .
C6 C11 Si6 105.34(14) .
C10 C11 Si6 94.93(14) .
C13 C12 Si3 105.36(14) .
C13 C12 Si5 108.13(15) .
Si3 C12 Si5 107.62(10) .
C13 C12 Si1 97.11(13) .
Si3 C12 Si1 116.32(11) .
Si5 C12 Si1 120.44(12) .
C14 C13 C12 110.53(18) .
C13 C14 C15 110.47(18) .
C14 C15 Si1 101.11(13) .
C14 C15 Si4 104.81(14) .
Si1 C15 Si4 125.26(12) .
C14 C15 Si2 107.94(15) .
Si1 C15 Si2 109.95(11) .
Si4 C15 Si2 106.53(10) .
C18 Si2 C17 110.09(11) .
C18 Si2 C16 105.98(11) .
C17 Si2 C16 100.75(12) .
C18 Si2 C15 112.56(10) .
C17 Si2 C15 113.74(10) .
C16 Si2 C15 112.87(11) .
C20 Si3 C21 109.52(11) .
C20 Si3 C19 102.46(11) .
C21 Si3 C19 107.90(11) .
C20 Si3 C12 112.07(10) .
C21 Si3 C12 113.10(10) .
C19 Si3 C12 111.19(11) .
C23 Si4 C24 104.54(11) .
C23 Si4 C22 108.11(11) .
C24 Si4 C22 100.74(11) .
C23 Si4 C15 114.10(10) .
C24 Si4 C15 118.91(10) .
C22 Si4 C15 109.26(11) .
C27 Si5 C26 106.78(11) .
C27 Si5 C25 101.95(11) .
C26 Si5 C25 107.03(11) .
C27 Si5 C12 115.51(10) .
C26 Si5 C12 113.62(10) .
C25 Si5 C12 111.01(11) .
C33 C28 C29 118.5(2) .
C33 C28 C2 121.5(2) .
C29 C28 C2 120.0(2) .
C30 C29 C28 120.6(3) .
C31 C30 C29 120.4(3) .
C30 C31 C32 120.1(3) .
C31 C32 C33 119.9(3) .
C28 C33 C32 120.4(3) .
C39 C34 C35 118.6(2) .
C39 C34 C3 120.5(2) .
C35 C34 C3 120.9(2) .
C36 C35 C34 120.3(2) .
C37 C36 C35 120.4(2) .
C36 C37 C38 119.7(2) .
C37 C38 C39 120.5(2) .
C38 C39 C34 120.5(2) .
C41 C40 C45 118.2(2) .
C41 C40 C4 120.8(2) .
C45 C40 C4 121.0(2) .
C42 C41 C40 121.1(2) .
C41 C42 C43 120.3(2) .
C44 C43 C42 119.2(2) .
C43 C44 C45 120.6(2) .
C44 C45 C40 120.6(2) .
C46 Si6 C49 99.26(10) .
C46 Si6 C11 116.55(10) .
C49 Si6 C11 119.30(10) .
C46 Si6 C8 117.60(10) .
C49 Si6 C8 126.20(10) .
C11 Si6 C8 78.87(10) .
C47 C46 Si6 99.94(14) .
C47 C46 Si7 108.23(15) .
Si6 C46 Si7 115.92(12) .
C47 C46 Si8 105.48(15) .
Si6 C46 Si8 117.41(12) .
Si7 C46 Si8 108.60(11) .
C48 C47 C46 111.21(19) .
C47 C48 C49 111.89(18) .
C48 C49 Si10 106.34(15) .
C48 C49 Si9 106.46(15) .
Si10 C49 Si9 109.66(11) .
C48 C49 Si6 101.31(14) .
Si10 C49 Si6 115.80(12) .
Si9 C49 Si6 116.02(12) .
C51 Si7 C50 106.80(12) .
C51 Si7 C52 99.72(12) .
C50 Si7 C52 106.93(13) .
C51 Si7 C46 113.07(11) .
C50 Si7 C46 114.61(11) .
C52 Si7 C46 114.41(11) .
C54 Si8 C55 100.19(12) .
C54 Si8 C53 107.98(11) .
C55 Si8 C53 107.48(11) .
C54 Si8 C46 115.17(10) .
C55 Si8 C46 110.26(11) .
C53 Si8 C46 114.59(11) .
C57 Si9 C56 105.12(12) .
C57 Si9 C58 105.85(12) .
C56 Si9 C58 106.05(12) .
C57 Si9 C49 115.17(11) .
C56 Si9 C49 112.26(11) .
C58 Si9 C49 111.71(12) .
C60 Si10 C59 107.38(12) .
C60 Si10 C61 106.10(11) .
C59 Si10 C61 105.62(12) .
C60 Si10 C49 115.33(11) .
C59 Si10 C49 111.89(10) .
C61 Si10 C49 109.92(11) .
C64 C63 C62 111.9(4) .
C63 C64 C64 114.0(5) 2_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 O1 1.6945(15) .
Si1 C15 1.917(2) .
Si1 C12 1.921(2) .
Si1 C7 1.925(2) .
O1 C1 1.375(2) .
C1 C2 1.358(3) .
C1 C5 1.464(3) .
C2 C28 1.481(3) .
C2 C3 1.488(3) .
C3 C4 1.364(3) .
C3 C34 1.477(3) .
C4 C5 1.476(3) .
C4 C40 1.483(3) .
C5 C6 1.352(3) .
C6 C11 1.509(3) .
C6 C7 1.533(3) .
C7 C8 1.563(3) .
C8 C9 1.506(3) .
C8 Si6 1.948(2) .
C9 C10 1.331(3) .
C10 C11 1.520(3) .
C11 Si6 1.939(2) .
C12 C13 1.588(3) .
C12 Si3 1.912(2) .
C12 Si5 1.917(2) .
C13 C14 1.527(3) .
C14 C15 1.584(3) .
C15 Si4 1.919(2) .
C15 Si2 1.936(2) .
Si2 C18 1.869(2) .
Si2 C17 1.879(2) .
Si2 C16 1.885(2) .
Si3 C20 1.861(2) .
Si3 C21 1.868(2) .
Si3 C19 1.878(2) .
Si4 C23 1.872(2) .
Si4 C24 1.873(2) .
Si4 C22 1.879(3) .
Si5 C27 1.871(2) .
Si5 C26 1.884(2) .
Si5 C25 1.885(2) .
C28 C33 1.388(3) .
C28 C29 1.399(3) .
C29 C30 1.386(4) .
C30 C31 1.364(4) .
C31 C32 1.386(4) .
C32 C33 1.397(4) .
C34 C39 1.395(3) .
C34 C35 1.399(3) .
C35 C36 1.390(3) .
C36 C37 1.379(3) .
C37 C38 1.381(3) .
C38 C39 1.383(3) .
C40 C41 1.394(3) .
C40 C45 1.396(3) .
C41 C42 1.381(3) .
C42 C43 1.390(3) .
C43 C44 1.379(4) .
C44 C45 1.390(3) .
Si6 C46 1.920(2) .
Si6 C49 1.922(2) .
C46 C47 1.578(3) .
C46 Si7 1.923(2) .
C46 Si8 1.926(2) .
C47 C48 1.532(3) .
C48 C49 1.589(3) .
C49 Si10 1.907(2) .
C49 Si9 1.913(2) .
Si7 C51 1.871(3) .
Si7 C50 1.873(3) .
Si7 C52 1.879(3) .
Si8 C54 1.869(2) .
Si8 C55 1.879(3) .
Si8 C53 1.882(2) .
Si9 C57 1.868(3) .
Si9 C56 1.873(3) .
Si9 C58 1.877(3) .
Si10 C60 1.858(2) .
Si10 C59 1.877(2) .
Si10 C61 1.884(2) .
C62 C63 1.535(6) .
C63 C64 1.370(5) .
C64 C64 1.619(8) 2_576
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_4
C15 Si1 O1 C1 165.82(15) .
C12 Si1 O1 C1 -89.12(17) .
C7 Si1 O1 C1 41.44(17) .
Si1 O1 C1 C2 159.80(18) .
Si1 O1 C1 C5 -14.7(3) .
O1 C1 C2 C28 3.7(4) .
C5 C1 C2 C28 178.7(2) .
O1 C1 C2 C3 -171.64(19) .
C5 C1 C2 C3 3.4(2) .
C1 C2 C3 C4 -0.5(2) .
C28 C2 C3 C4 -176.2(2) .
C1 C2 C3 C34 -179.2(2) .
C28 C2 C3 C34 5.1(3) .
C34 C3 C4 C5 176.17(19) .
C2 C3 C4 C5 -2.5(2) .
C34 C3 C4 C40 -2.4(3) .
C2 C3 C4 C40 178.93(19) .
C2 C1 C5 C6 169.2(2) .
O1 C1 C5 C6 -15.4(3) .
C2 C1 C5 C4 -4.9(2) .
O1 C1 C5 C4 170.48(18) .
C3 C4 C5 C6 -168.9(2) .
C40 C4 C5 C6 9.6(4) .
C3 C4 C5 C1 4.4(2) .
C40 C4 C5 C1 -177.1(2) .
C1 C5 C6 C11 179.46(19) .
C4 C5 C6 C11 -8.1(4) .
C1 C5 C6 C7 2.7(3) .
C4 C5 C6 C7 175.1(2) .
C5 C6 C7 C8 170.68(19) .
C11 C6 C7 C8 -6.5(2) .
C5 C6 C7 Si1 31.2(3) .
C11 C6 C7 Si1 -146.02(14) .
O1 Si1 C7 C6 -46.24(15) .
C15 Si1 C7 C6 -156.29(13) .
C12 Si1 C7 C6 72.19(17) .
O1 Si1 C7 C8 -174.02(18) .
C15 Si1 C7 C8 75.9(2) .
C12 Si1 C7 C8 -55.6(2) .
C6 C7 C8 C9 -55.8(2) .
Si1 C7 C8 C9 74.3(2) .
C6 C7 C8 Si6 44.09(17) .
Si1 C7 C8 Si6 174.22(12) .
C7 C8 C9 C10 61.7(2) .
Si6 C8 C9 C10 -44.8(2) .
C8 C9 C10 C11 1.6(3) .
C5 C6 C11 C10 -112.3(2) .
C7 C6 C11 C10 64.8(2) .
C5 C6 C11 Si6 148.90(19) .
C7 C6 C11 Si6 -33.96(19) .
C9 C10 C11 C6 -64.3(2) .
C9 C10 C11 Si6 42.7(2) .
O1 Si1 C12 C13 -83.72(14) .
C15 Si1 C12 C13 24.10(15) .
C7 Si1 C12 C13 163.67(13) .
O1 Si1 C12 Si3 27.34(14) .
C15 Si1 C12 Si3 135.16(12) .
C7 Si1 C12 Si3 -85.27(15) .
O1 Si1 C12 Si5 160.37(11) .
C15 Si1 C12 Si5 -91.81(14) .
C7 Si1 C12 Si5 47.76(18) .
Si3 C12 C13 C14 -164.18(15) .
Si5 C12 C13 C14 80.97(19) .
Si1 C12 C13 C14 -44.34(19) .
C12 C13 C14 C15 50.6(2) .
C13 C14 C15 Si1 -26.7(2) .
C13 C14 C15 Si4 -158.07(15) .
C13 C14 C15 Si2 88.67(19) .
O1 Si1 C15 C14 112.09(14) .
C12 Si1 C15 C14 0.01(15) .
C7 Si1 C15 C14 -141.63(13) .
O1 Si1 C15 Si4 -130.66(12) .
C12 Si1 C15 Si4 117.26(14) .
C7 Si1 C15 Si4 -24.38(18) .
O1 Si1 C15 Si2 -1.82(12) .
C12 Si1 C15 Si2 -113.90(11) .
C7 Si1 C15 Si2 104.47(12) .
C14 C15 Si2 C18 -169.39(14) .
Si1 C15 Si2 C18 -59.93(14) .
Si4 C15 Si2 C18 78.51(13) .
C14 C15 Si2 C17 -43.30(18) .
Si1 C15 Si2 C17 66.16(14) .
Si4 C15 Si2 C17 -155.40(11) .
C14 C15 Si2 C16 70.69(17) .
Si1 C15 Si2 C16 -179.86(12) .
Si4 C15 Si2 C16 -41.41(15) .
C13 C12 Si3 C20 44.24(17) .
Si5 C12 Si3 C20 159.44(11) .
Si1 C12 Si3 C20 -61.95(15) .
C13 C12 Si3 C21 168.65(13) .
Si5 C12 Si3 C21 -76.15(13) .
Si1 C12 Si3 C21 62.45(15) .
C13 C12 Si3 C19 -69.76(16) .
Si5 C12 Si3 C19 45.43(14) .
Si1 C12 Si3 C19 -175.96(11) .
C14 C15 Si4 C23 -156.00(14) .
Si1 C15 Si4 C23 88.46(15) .
Si2 C15 Si4 C23 -41.75(15) .
C14 C15 Si4 C24 79.86(17) .
Si1 C15 Si4 C24 -35.68(18) .
Si2 C15 Si4 C24 -165.89(11) .
C14 C15 Si4 C22 -34.87(17) .
Si1 C15 Si4 C22 -150.41(13) .
Si2 C15 Si4 C22 79.38(13) .
C13 C12 Si5 C27 -84.82(17) .
Si3 C12 Si5 C27 161.83(11) .
Si1 C12 Si5 C27 25.26(17) .
C13 C12 Si5 C26 151.27(14) .
Si3 C12 Si5 C26 37.92(14) .
Si1 C12 Si5 C26 -98.65(14) .
C13 C12 Si5 C25 30.59(18) .
Si3 C12 Si5 C25 -82.76(13) .
Si1 C12 Si5 C25 140.67(13) .
C1 C2 C28 C33 52.9(3) .
C3 C2 C28 C33 -132.5(2) .
C1 C2 C28 C29 -128.4(3) .
C3 C2 C28 C29 46.2(3) .
C33 C28 C29 C30 -0.3(4) .
C2 C28 C29 C30 -179.0(2) .
C28 C29 C30 C31 0.0(4) .
C29 C30 C31 C32 0.4(4) .
C30 C31 C32 C33 -0.4(4) .
C29 C28 C33 C32 0.3(4) .
C2 C28 C33 C32 179.0(2) .
C31 C32 C33 C28 0.0(4) .
C4 C3 C34 C39 -126.8(2) .
C2 C3 C34 C39 51.7(3) .
C4 C3 C34 C35 50.8(3) .
C2 C3 C34 C35 -130.8(2) .
C39 C34 C35 C36 1.7(4) .
C3 C34 C35 C36 -175.9(2) .
C34 C35 C36 C37 0.4(4) .
C35 C36 C37 C38 -1.5(4) .
C36 C37 C38 C39 0.5(4) .
C37 C38 C39 C34 1.7(4) .
C35 C34 C39 C38 -2.8(3) .
C3 C34 C39 C38 174.8(2) .
C3 C4 C40 C41 60.8(3) .
C5 C4 C40 C41 -117.5(3) .
C3 C4 C40 C45 -115.3(3) .
C5 C4 C40 C45 66.4(3) .
C45 C40 C41 C42 -0.3(4) .
C4 C40 C41 C42 -176.4(2) .
C40 C41 C42 C43 0.4(4) .
C41 C42 C43 C44 -0.1(4) .
C42 C43 C44 C45 -0.2(4) .
C43 C44 C45 C40 0.3(4) .
C41 C40 C45 C44 -0.1(3) .
C4 C40 C45 C44 176.1(2) .
C6 C11 Si6 C46 164.54(13) .
C10 C11 Si6 C46 59.93(16) .
C6 C11 Si6 C49 -76.34(17) .
C10 C11 Si6 C49 179.05(13) .
C6 C11 Si6 C8 49.10(14) .
C10 C11 Si6 C8 -55.51(13) .
C9 C8 Si6 C46 -57.65(16) .
C7 C8 Si6 C46 -167.57(13) .
C9 C8 Si6 C49 174.93(13) .
C7 C8 Si6 C49 65.01(17) .
C9 C8 Si6 C11 56.63(13) .
C7 C8 Si6 C11 -53.29(14) .
C49 Si6 C46 C47 -18.61(16) .
C11 Si6 C46 C47 110.86(15) .
C8 Si6 C46 C47 -158.12(14) .
C49 Si6 C46 Si7 97.39(13) .
C11 Si6 C46 Si7 -133.14(12) .
C8 Si6 C46 Si7 -42.12(15) .
C49 Si6 C46 Si8 -131.95(13) .
C11 Si6 C46 Si8 -2.47(17) .
C8 Si6 C46 Si8 88.54(14) .
Si6 C46 C47 C48 37.7(2) .
Si7 C46 C47 C48 -84.0(2) .
Si8 C46 C47 C48 159.93(16) .
C46 C47 C48 C49 -45.6(3) .
C47 C48 C49 Si10 -94.60(19) .
C47 C48 C49 Si9 148.52(17) .
C47 C48 C49 Si6 26.8(2) .
C46 Si6 C49 C48 -3.48(16) .
C11 Si6 C49 C48 -131.13(15) .
C8 Si6 C49 C48 131.03(15) .
C46 Si6 C49 Si10 111.06(13) .
C11 Si6 C49 Si10 -16.59(17) .
C8 Si6 C49 Si10 -114.43(13) .
C46 Si6 C49 Si9 -118.26(13) .
C11 Si6 C49 Si9 114.09(13) .
C8 Si6 C49 Si9 16.25(18) .
C47 C46 Si7 C51 -80.21(17) .
Si6 C46 Si7 C51 168.55(12) .
Si8 C46 Si7 C51 33.83(16) .
C47 C46 Si7 C50 157.07(15) .
Si6 C46 Si7 C50 45.83(16) .
Si8 C46 Si7 C50 -88.88(14) .
C47 C46 Si7 C52 33.04(19) .
Si6 C46 Si7 C52 -78.20(16) .
Si8 C46 Si7 C52 147.08(13) .
C47 C46 Si8 C54 -72.21(17) .
Si6 C46 Si8 C54 38.00(17) .
Si7 C46 Si8 C54 171.95(11) .
C47 C46 Si8 C55 40.24(18) .
Si6 C46 Si8 C55 150.44(13) .
Si7 C46 Si8 C55 -75.60(14) .
C47 C46 Si8 C53 161.63(14) .
Si6 C46 Si8 C53 -88.16(15) .
Si7 C46 Si8 C53 45.79(15) .
C48 C49 Si9 C57 153.90(15) .
Si10 C49 Si9 C57 39.25(16) .
Si6 C49 Si9 C57 -94.27(14) .
C48 C49 Si9 C56 -85.85(17) .
Si10 C49 Si9 C56 159.50(12) .
Si6 C49 Si9 C56 25.97(17) .
C48 C49 Si9 C58 33.12(19) .
Si10 C49 Si9 C58 -81.53(15) .
Si6 C49 Si9 C58 144.95(13) .
C48 C49 Si10 C60 175.88(14) .
Si9 C49 Si10 C60 -69.40(14) .
Si6 C49 Si10 C60 64.24(16) .
C48 C49 Si10 C59 52.76(17) .
Si9 C49 Si10 C59 167.48(12) .
Si6 C49 Si10 C59 -58.88(16) .
C48 C49 Si10 C61 -64.26(17) .
Si9 C49 Si10 C61 50.46(15) .
Si6 C49 Si10 C61 -175.90(12) .
C62 C63 C64 C64 -179.1(5) 2_576
