#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519506.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_1519506
loop_
_publ_author_name
'Taylor, Peter G.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C70H70O16Si10
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              932
_journal_year                    2002
_chemical_formula_sum            'C70 H70 O16 Si10'
_chemical_formula_weight         1448.16
_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
_cell_angle_alpha                96.1370(10)
_cell_angle_beta                 108.2310(10)
_cell_angle_gamma                113.5010(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3182(2)
_cell_length_b                   15.9481(2)
_cell_length_c                   19.1468(4)
_cell_measurement_reflns_used    50787
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3671.06(12)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56138
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         16492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0461
_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)+(0.0584P)²+1.7807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                12432
_reflns_number_total             16492
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            eCrystal-932.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Taylor, Peter G. and Coles, Simon J. and Hursthouse, Michael B. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/932)

More at:
http://ecrystals.chem.soton.ac.uk/932/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        3671.05(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519506
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O16 O -0.0004(8) 0.6117(6) 0.0830(6) 0.168(4) Uani 0.50 1 d P . .
O17 O -0.0159(13) 0.5195(11) 0.0137(5) 0.182(5) Uani 0.50 1 d P . .
C1 C 0.20329(17) 0.93394(14) -0.52434(11) 0.0236(4) Uani 1 1 d . . .
H1A H 0.2423 0.9295 -0.5580 0.028 Uiso 1 1 calc R . .
H1B H 0.1240 0.8889 -0.5526 0.028 Uiso 1 1 calc R . .
C2 C 0.21451(17) 1.03297(15) -0.50874(11) 0.0231(4) Uani 1 1 d . . .
C3 C 0.31845(18) 1.11290(15) -0.47820(12) 0.0280(5) Uani 1 1 d . . .
H3 H 0.3835 1.1050 -0.4666 0.034 Uiso 1 1 calc R . .
C4 C 0.3272(2) 1.20357(16) -0.46480(13) 0.0345(5) Uani 1 1 d . . .
H4 H 0.3982 1.2571 -0.4443 0.041 Uiso 1 1 calc R . .
C5 C 0.2344(2) 1.21652(18) -0.48089(14) 0.0382(6) Uani 1 1 d . . .
H5 H 0.2410 1.2788 -0.4714 0.046 Uiso 1 1 calc R . .
C6 C 0.1313(2) 1.13879(18) -0.51098(14) 0.0372(5) Uani 1 1 d . . .
H6 H 0.0668 1.1475 -0.5224 0.045 Uiso 1 1 calc R . .
C7 C 0.12167(18) 1.04783(16) -0.52455(12) 0.0291(5) Uani 1 1 d . . .
H7 H 0.0503 0.9948 -0.5450 0.035 Uiso 1 1 calc R . .
C8 C 0.62601(17) 1.04830(15) -0.33862(13) 0.0280(5) Uani 1 1 d . . .
H8A H 0.6892 1.0640 -0.2904 0.034 Uiso 1 1 calc R . .
H8B H 0.6368 1.0147 -0.3796 0.034 Uiso 1 1 calc R . .
C9 C 0.63102(16) 1.13982(15) -0.35510(12) 0.0260(4) Uani 1 1 d . . .
C10 C 0.6581(2) 1.21676(17) -0.29813(14) 0.0394(6) Uani 1 1 d . . .
H10 H 0.6726 1.2115 -0.2473 0.047 Uiso 1 1 calc R . .
C11 C 0.6645(2) 1.30107(19) -0.31362(18) 0.0514(7) Uani 1 1 d . . .
H11 H 0.6824 1.3526 -0.2736 0.062 Uiso 1 1 calc R . .
C12 C 0.6451(2) 1.31070(19) -0.38640(18) 0.0483(7) Uani 1 1 d . . .
H12 H 0.6509 1.3691 -0.3967 0.058 Uiso 1 1 calc R . .
C13 C 0.6171(2) 1.23546(19) -0.44422(15) 0.0403(6) Uani 1 1 d . . .
H13 H 0.6032 1.2415 -0.4948 0.048 Uiso 1 1 calc R . .
C14 C 0.60937(18) 1.15011(17) -0.42845(13) 0.0303(5) Uani 1 1 d . . .
H14 H 0.5888 1.0980 -0.4689 0.036 Uiso 1 1 calc R . .
C15 C 0.61606(17) 0.75506(16) -0.31293(13) 0.0277(5) Uani 1 1 d . . .
H15A H 0.6217 0.7049 -0.2881 0.033 Uiso 1 1 calc R . .
H15B H 0.6048 0.7343 -0.3668 0.033 Uiso 1 1 calc R . .
C16 C 0.72199(17) 0.84504(16) -0.27385(12) 0.0280(5) Uani 1 1 d . . .
C17 C 0.7655(2) 0.8814(2) -0.19531(14) 0.0505(7) Uani 1 1 d . . .
H17 H 0.7288 0.8484 -0.1658 0.061 Uiso 1 1 calc R . .
C18 C 0.8620(2) 0.9653(3) -0.15997(15) 0.0723(11) Uani 1 1 d . . .
H18 H 0.8914 0.9891 -0.1061 0.087 Uiso 1 1 calc R . .
C19 C 0.9165(2) 1.0152(2) -0.20131(15) 0.0590(9) Uani 1 1 d . . .
H19 H 0.9824 1.0733 -0.1763 0.071 Uiso 1 1 calc R . .
C20 C 0.87452(19) 0.98008(18) -0.27930(13) 0.0368(6) Uani 1 1 d . . .
H20 H 0.9114 1.0137 -0.3085 0.044 Uiso 1 1 calc R . .
C21 C 0.77853(18) 0.89565(17) -0.31484(13) 0.0296(5) Uani 1 1 d . . .
H21 H 0.7504 0.8715 -0.3686 0.036 Uiso 1 1 calc R . .
C22 C 0.27385(17) 0.48776(15) -0.43251(13) 0.0295(5) Uani 1 1 d . . .
H22A H 0.2099 0.4295 -0.4356 0.035 Uiso 1 1 calc R . .
H22B H 0.2701 0.4881 -0.4850 0.035 Uiso 1 1 calc R . .
C23 C 0.37977(18) 0.48691(15) -0.38561(14) 0.0338(5) Uani 1 1 d . . .
C24 C 0.4624(2) 0.50380(19) -0.41378(18) 0.0491(7) Uani 1 1 d . . .
H24 H 0.4485 0.5105 -0.4642 0.059 Uiso 1 1 calc R . .
C25 C 0.5634(2) 0.5111(2) -0.3704(2) 0.0630(9) Uani 1 1 d . . .
H25 H 0.6180 0.5218 -0.3912 0.076 Uiso 1 1 calc R . .
C26 C 0.5848(2) 0.5030(2) -0.2989(2) 0.0620(9) Uani 1 1 d . . .
H26 H 0.6551 0.5089 -0.2690 0.074 Uiso 1 1 calc R . .
C27 C 0.5059(3) 0.4863(2) -0.2681(2) 0.0660(9) Uani 1 1 d . . .
H27 H 0.5219 0.4809 -0.2173 0.079 Uiso 1 1 calc R . .
C28 C 0.4014(2) 0.47738(19) -0.31238(17) 0.0493(7) Uani 1 1 d . . .
H28 H 0.3463 0.4649 -0.2918 0.059 Uiso 1 1 calc R . .
C29 C 0.04411(17) 0.62255(15) -0.58474(11) 0.0258(4) Uani 1 1 d . . .
H29A H 0.0910 0.6021 -0.6032 0.031 Uiso 1 1 calc R . .
H29B H -0.0237 0.5646 -0.5929 0.031 Uiso 1 1 calc R . .
C30 C 0.01061(16) 0.68138(14) -0.63438(11) 0.0248(4) Uani 1 1 d . . .
C31 C 0.06064(19) 0.71275(17) -0.68414(13) 0.0340(5) Uani 1 1 d . . .
H31 H 0.1190 0.6993 -0.6857 0.041 Uiso 1 1 calc R . .
C32 C 0.0266(2) 0.76364(19) -0.73176(15) 0.0452(6) Uani 1 1 d . . .
H32 H 0.0614 0.7844 -0.7659 0.054 Uiso 1 1 calc R . .
C33 C -0.0575(2) 0.78416(19) -0.72975(15) 0.0446(6) Uani 1 1 d . . .
H33 H -0.0816 0.8180 -0.7630 0.053 Uiso 1 1 calc R . .
C34 C -0.10622(19) 0.75551(18) -0.67960(16) 0.0425(6) Uani 1 1 d . . .
H34 H -0.1634 0.7704 -0.6775 0.051 Uiso 1 1 calc R . .
C35 C -0.07191(18) 0.70493(17) -0.63209(14) 0.0348(5) Uani 1 1 d . . .
H35 H -0.1056 0.6859 -0.5971 0.042 Uiso 1 1 calc R . .
C36 C 0.49329(19) 1.08769(16) -0.11291(12) 0.0309(5) Uani 1 1 d . . .
H36A H 0.4874 1.1386 -0.1365 0.037 Uiso 1 1 calc R . .
H36B H 0.4473 1.0756 -0.0823 0.037 Uiso 1 1 calc R . .
C37 C 0.61156(19) 1.12221(16) -0.06040(13) 0.0350(5) Uani 1 1 d . . .
C38 C 0.6396(2) 1.11273(17) 0.01314(13) 0.0362(5) Uani 1 1 d . . .
H38 H 0.5822 1.0833 0.0305 0.043 Uiso 1 1 calc R . .
C39 C 0.7475(2) 1.1443(2) 0.06232(15) 0.0510(7) Uani 1 1 d . . .
H39 H 0.7637 1.1372 0.1127 0.061 Uiso 1 1 calc R . .
C40 C 0.8306(3) 1.1856(3) 0.0384(2) 0.0806(12) Uani 1 1 d . . .
H40 H 0.9052 1.2065 0.0716 0.097 Uiso 1 1 calc R . .
C41 C 0.8062(3) 1.1970(4) -0.0339(2) 0.114(2) Uani 1 1 d . . .
H41 H 0.8644 1.2276 -0.0503 0.137 Uiso 1 1 calc R . .
C42 C 0.6970(3) 1.1643(3) -0.08365(17) 0.0793(12) Uani 1 1 d . . .
H42 H 0.6813 1.1711 -0.1341 0.095 Uiso 1 1 calc R . .
C43 C 0.50493(17) 0.76532(15) -0.07663(12) 0.0259(4) Uani 1 1 d . . .
H43A H 0.4869 0.7926 -0.0368 0.031 Uiso 1 1 calc R . .
H43B H 0.4691 0.6956 -0.0850 0.031 Uiso 1 1 calc R . .
C44 C 0.62776(18) 0.80033(17) -0.04633(12) 0.0294(5) Uani 1 1 d . . .
C45 C 0.70118(19) 0.89659(19) -0.01952(13) 0.0396(6) Uani 1 1 d . . .
H45 H 0.6739 0.9421 -0.0212 0.047 Uiso 1 1 calc R . .
C46 C 0.8153(2) 0.9265(3) 0.00993(14) 0.0596(9) Uani 1 1 d . . .
H46 H 0.8656 0.9922 0.0288 0.072 Uiso 1 1 calc R . .
C47 C 0.8545(2) 0.8599(3) 0.01147(16) 0.0626(10) Uani 1 1 d . . .
H47 H 0.9320 0.8803 0.0309 0.075 Uiso 1 1 calc R . .
C48 C 0.7834(3) 0.7657(3) -0.01453(16) 0.0598(9) Uani 1 1 d . . .
H48 H 0.8111 0.7206 -0.0127 0.072 Uiso 1 1 calc R . .
C49 C 0.6711(2) 0.7357(2) -0.04351(13) 0.0417(6) Uani 1 1 d . . .
H49 H 0.6220 0.6697 -0.0620 0.050 Uiso 1 1 calc R . .
C50 C 0.14556(17) 0.55007(16) -0.20104(12) 0.0293(5) Uani 1 1 d . . .
H50A H 0.0992 0.5721 -0.1833 0.035 Uiso 1 1 calc R . .
H50B H 0.0959 0.4860 -0.2365 0.035 Uiso 1 1 calc R . .
C51 C 0.22470(18) 0.54094(16) -0.13343(13) 0.0301(5) Uani 1 1 d . . .
C52 C 0.2627(2) 0.4744(2) -0.13933(16) 0.0493(7) Uani 1 1 d . . .
H52 H 0.2388 0.4329 -0.1877 0.059 Uiso 1 1 calc R . .
C53 C 0.3361(3) 0.4677(2) -0.0746(2) 0.0680(9) Uani 1 1 d . . .
H53 H 0.3622 0.4220 -0.0794 0.082 Uiso 1 1 calc R . .
C54 C 0.3704(3) 0.5261(2) -0.00476(18) 0.0627(9) Uani 1 1 d . . .
H54 H 0.4202 0.5210 0.0390 0.075 Uiso 1 1 calc R . .
C55 C 0.3331(2) 0.5924(2) 0.00246(15) 0.0509(7) Uani 1 1 d . . .
H55 H 0.3564 0.6328 0.0512 0.061 Uiso 1 1 calc R . .
C56 C 0.2619(2) 0.59994(18) -0.06110(13) 0.0383(5) Uani 1 1 d . . .
H56 H 0.2373 0.6466 -0.0557 0.046 Uiso 1 1 calc R . .
C57 C -0.10568(17) 0.64013(16) -0.36074(12) 0.0278(5) Uani 1 1 d . . .
H57A H -0.1458 0.6739 -0.3858 0.033 Uiso 1 1 calc R . .
H57B H -0.1423 0.5745 -0.3936 0.033 Uiso 1 1 calc R . .
C58 C -0.11544(16) 0.63637(16) -0.28486(12) 0.0287(5) Uani 1 1 d . . .
C59 C -0.11413(18) 0.56142(18) -0.25446(14) 0.0355(5) Uani 1 1 d . . .
H59 H -0.1082 0.5121 -0.2823 0.043 Uiso 1 1 calc R . .
C60 C -0.1213(2) 0.5572(2) -0.18441(15) 0.0469(7) Uani 1 1 d . . .
H60 H -0.1193 0.5057 -0.1643 0.056 Uiso 1 1 calc R . .
C61 C -0.1312(2) 0.6275(2) -0.14395(15) 0.0512(7) Uani 1 1 d . . .
H61 H -0.1364 0.6247 -0.0959 0.061 Uiso 1 1 calc R . .
C62 C -0.1335(2) 0.7022(2) -0.17328(15) 0.0472(7) Uani 1 1 d . . .
H62 H -0.1408 0.7507 -0.1455 0.057 Uiso 1 1 calc R . .
C63 C -0.12511(19) 0.70695(18) -0.24349(14) 0.0368(5) Uani 1 1 d . . .
H63 H -0.1260 0.7590 -0.2631 0.044 Uiso 1 1 calc R . .
C64 C 0.14936(17) 1.00613(15) -0.27414(12) 0.0276(5) Uani 1 1 d . . .
H64A H 0.0914 1.0040 -0.3202 0.033 Uiso 1 1 calc R . .
H64B H 0.1172 0.9913 -0.2355 0.033 Uiso 1 1 calc R . .
C65 C 0.24488(18) 1.10478(15) -0.24332(12) 0.0269(5) Uani 1 1 d . . .
C66 C 0.30104(19) 1.14507(16) -0.28845(12) 0.0315(5) Uani 1 1 d . . .
H66 H 0.2771 1.1108 -0.3396 0.038 Uiso 1 1 calc R . .
C67 C 0.3912(2) 1.23438(17) -0.25963(14) 0.0384(6) Uani 1 1 d . . .
H67 H 0.4289 1.2608 -0.2910 0.046 Uiso 1 1 calc R . .
C68 C 0.4264(2) 1.28504(18) -0.18548(14) 0.0436(6) Uani 1 1 d . . .
H68 H 0.4881 1.3464 -0.1657 0.052 Uiso 1 1 calc R . .
C69 C 0.3717(2) 1.24628(17) -0.14022(13) 0.0405(6) Uani 1 1 d . . .
H69 H 0.3961 1.2810 -0.0891 0.049 Uiso 1 1 calc R . .
C70 C 0.2813(2) 1.15702(16) -0.16877(12) 0.0323(5) Uani 1 1 d . . .
H70 H 0.2438 1.1313 -0.1372 0.039 Uiso 1 1 calc R . .
O1 O 0.39121(11) 0.95016(10) -0.40232(8) 0.0227(3) Uani 1 1 d . . .
O2 O 0.50086(12) 0.86532(10) -0.33093(8) 0.0268(3) Uani 1 1 d . . .
O3 O 0.38178(11) 0.68381(10) -0.37204(8) 0.0251(3) Uani 1 1 d . . .
O4 O 0.16825(11) 0.60762(10) -0.44891(8) 0.0235(3) Uani 1 1 d . . .
O5 O 0.21814(11) 0.78276(10) -0.46187(8) 0.0232(3) Uani 1 1 d . . .
O6 O 0.21098(11) 0.92089(10) -0.37730(8) 0.0249(3) Uani 1 1 d . . .
O7 O 0.49049(11) 1.00442(10) -0.25195(8) 0.0253(3) Uani 1 1 d . . .
O8 O 0.49277(11) 0.76964(10) -0.22610(8) 0.0243(3) Uani 1 1 d . . .
O9 O 0.24216(11) 0.58087(10) -0.31331(8) 0.0241(3) Uani 1 1 d . . .
O10 O 0.03758(11) 0.68444(10) -0.43994(8) 0.0248(3) Uani 1 1 d . . .
O11 O 0.46775(11) 0.90235(10) -0.15164(8) 0.0232(3) Uani 1 1 d . . .
O12 O 0.30987(11) 0.72805(10) -0.20024(8) 0.0252(3) Uani 1 1 d . . .
O13 O 0.10837(11) 0.65234(10) -0.30616(8) 0.0261(3) Uani 1 1 d . . .
O14 O 0.09412(11) 0.81080(10) -0.31225(8) 0.0266(3) Uani 1 1 d . . .
O15 O 0.30333(11) 0.93167(10) -0.23128(8) 0.0263(3) Uani 1 1 d . . .
Si1 Si 0.25717(4) 0.89591(4) -0.43945(3) 0.01990(12) Uani 1 1 d . . .
Si2 Si 0.49851(4) 0.96533(4) -0.33019(3) 0.02016(12) Uani 1 1 d . . .
Si3 Si 0.49573(4) 0.76911(4) -0.30980(3) 0.02028(12) Uani 1 1 d . . .
Si4 Si 0.26592(4) 0.59289(4) -0.39004(3) 0.02147(13) Uani 1 1 d . . .
Si5 Si 0.11884(4) 0.67726(4) -0.48115(3) 0.02106(13) Uani 1 1 d . . .
Si6 Si 0.43672(4) 0.97897(4) -0.18941(3) 0.02121(13) Uani 1 1 d . . .
Si7 Si 0.44272(4) 0.79231(4) -0.16587(3) 0.02084(12) Uani 1 1 d . . .
Si8 Si 0.20446(4) 0.62988(4) -0.25564(3) 0.02185(13) Uani 1 1 d . . .
Si9 Si 0.03823(4) 0.69944(4) -0.35414(3) 0.02233(13) Uani 1 1 d . . .
Si10 Si 0.19142(4) 0.91533(4) -0.29888(3) 0.02105(13) Uani 1 1 d . . .
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_1
_geom_angle_site_symmetry_3
O17 O17 O16 153(2) 2_565 .
C2 C1 Si1 115.64(14) . .
C2 C1 H1A 108.4 . .
Si1 C1 H1A 108.4 . .
C2 C1 H1B 108.4 . .
Si1 C1 H1B 108.4 . .
H1A C1 H1B 107.4 . .
C7 C2 C3 117.8(2) . .
C7 C2 C1 120.87(19) . .
C3 C2 C1 121.35(18) . .
C4 C3 C2 120.6(2) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 120.6(2) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 119.7(2) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C5 C6 C7 120.1(2) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C2 121.2(2) . .
C6 C7 H7 119.4 . .
C2 C7 H7 119.4 . .
C9 C8 Si2 117.10(15) . .
C9 C8 H8A 108.0 . .
Si2 C8 H8A 108.0 . .
C9 C8 H8B 108.0 . .
Si2 C8 H8B 108.0 . .
H8A C8 H8B 107.3 . .
C14 C9 C10 117.5(2) . .
C14 C9 C8 120.7(2) . .
C10 C9 C8 121.8(2) . .
C11 C10 C9 121.4(2) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C12 C11 C10 120.3(2) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 119.6(2) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C12 C13 C14 119.8(2) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C9 C14 C13 121.3(2) . .
C9 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C16 C15 Si3 112.34(15) . .
C16 C15 H15A 109.1 . .
Si3 C15 H15A 109.1 . .
C16 C15 H15B 109.1 . .
Si3 C15 H15B 109.1 . .
H15A C15 H15B 107.9 . .
C17 C16 C21 117.9(2) . .
C17 C16 C15 120.6(2) . .
C21 C16 C15 121.4(2) . .
C18 C17 C16 120.2(2) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C19 C18 C17 121.3(2) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 119.3(2) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C19 C20 C21 119.7(2) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C20 C21 C16 121.6(2) . .
C20 C21 H21 119.2 . .
C16 C21 H21 119.2 . .
C23 C22 Si4 110.92(15) . .
C23 C22 H22A 109.5 . .
Si4 C22 H22A 109.5 . .
C23 C22 H22B 109.5 . .
Si4 C22 H22B 109.5 . .
H22A C22 H22B 108.0 . .
C28 C23 C24 118.3(2) . .
C28 C23 C22 121.6(2) . .
C24 C23 C22 119.9(2) . .
C25 C24 C23 121.7(3) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C26 C25 C24 120.0(3) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.8(3) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C26 C27 C28 119.8(3) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C23 C28 C27 119.5(3) . .
C23 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C30 C29 Si5 118.04(14) . .
C30 C29 H29A 107.8 . .
Si5 C29 H29A 107.8 . .
C30 C29 H29B 107.8 . .
Si5 C29 H29B 107.8 . .
H29A C29 H29B 107.1 . .
C31 C30 C35 117.9(2) . .
C31 C30 C29 120.99(19) . .
C35 C30 C29 121.1(2) . .
C30 C31 C32 120.8(2) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C33 C32 C31 120.2(2) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C34 C33 C32 119.8(2) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C33 C34 C35 119.9(2) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C34 C35 C30 121.4(2) . .
C34 C35 H35 119.3 . .
C30 C35 H35 119.3 . .
C37 C36 Si6 114.46(16) . .
C37 C36 H36A 108.6 . .
Si6 C36 H36A 108.6 . .
C37 C36 H36B 108.6 . .
Si6 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C42 C37 C38 117.0(2) . .
C42 C37 C36 121.4(2) . .
C38 C37 C36 121.6(2) . .
C39 C38 C37 122.5(3) . .
C39 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
C40 C39 C38 119.6(3) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C39 C40 C41 119.5(3) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C40 C41 C42 120.6(3) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C37 C42 C41 120.7(3) . .
C37 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C44 C43 Si7 116.68(15) . .
C44 C43 H43A 108.1 . .
Si7 C43 H43A 108.1 . .
C44 C43 H43B 108.1 . .
Si7 C43 H43B 108.1 . .
H43A C43 H43B 107.3 . .
C45 C44 C49 118.3(2) . .
C45 C44 C43 121.6(2) . .
C49 C44 C43 120.1(2) . .
C44 C45 C46 120.0(3) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 119.8(3) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C48 C47 C46 120.6(3) . .
C48 C47 H47 119.7 . .
C46 C47 H47 119.7 . .
C47 C48 C49 120.0(3) . .
C47 C48 H48 120.0 . .
C49 C48 H48 120.0 . .
C48 C49 C44 121.3(3) . .
C48 C49 H49 119.3 . .
C44 C49 H49 119.3 . .
C51 C50 Si8 117.47(15) . .
C51 C50 H50A 107.9 . .
Si8 C50 H50A 107.9 . .
C51 C50 H50B 107.9 . .
Si8 C50 H50B 107.9 . .
H50A C50 H50B 107.2 . .
C52 C51 C56 117.6(2) . .
C52 C51 C50 122.2(2) . .
C56 C51 C50 120.2(2) . .
C51 C52 C53 120.5(3) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C54 C53 C52 120.5(3) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C53 C54 C55 120.0(3) . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C56 C55 C54 119.7(3) . .
C56 C55 H55 120.1 . .
C54 C55 H55 120.1 . .
C55 C56 C51 121.8(3) . .
C55 C56 H56 119.1 . .
C51 C56 H56 119.1 . .
C58 C57 Si9 114.07(14) . .
C58 C57 H57A 108.7 . .
Si9 C57 H57A 108.7 . .
C58 C57 H57B 108.7 . .
Si9 C57 H57B 108.7 . .
H57A C57 H57B 107.6 . .
C63 C58 C59 118.2(2) . .
C63 C58 C57 121.5(2) . .
C59 C58 C57 120.3(2) . .
C60 C59 C58 121.3(2) . .
C60 C59 H59 119.3 . .
C58 C59 H59 119.3 . .
C61 C60 C59 119.9(3) . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C60 C61 C62 119.8(2) . .
C60 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
C61 C62 C63 120.3(3) . .
C61 C62 H62 119.9 . .
C63 C62 H62 119.9 . .
C58 C63 C62 120.5(2) . .
C58 C63 H63 119.8 . .
C62 C63 H63 119.8 . .
C65 C64 Si10 112.36(14) . .
C65 C64 H64A 109.1 . .
Si10 C64 H64A 109.1 . .
C65 C64 H64B 109.1 . .
Si10 C64 H64B 109.1 . .
H64A C64 H64B 107.9 . .
C70 C65 C66 118.2(2) . .
C70 C65 C64 121.1(2) . .
C66 C65 C64 120.62(19) . .
C67 C66 C65 120.9(2) . .
C67 C66 H66 119.6 . .
C65 C66 H66 119.6 . .
C68 C67 C66 120.1(2) . .
C68 C67 H67 120.0 . .
C66 C67 H67 120.0 . .
C69 C68 C67 119.7(2) . .
C69 C68 H68 120.1 . .
C67 C68 H68 120.1 . .
C68 C69 C70 120.5(2) . .
C68 C69 H69 119.8 . .
C70 C69 H69 119.8 . .
C69 C70 C65 120.6(2) . .
C69 C70 H70 119.7 . .
C65 C70 H70 119.7 . .
Si1 O1 Si2 143.28(9) . .
Si2 O2 Si3 163.29(11) . .
Si4 O3 Si3 148.70(10) . .
Si4 O4 Si5 149.89(10) . .
Si5 O5 Si1 146.39(9) . .
Si10 O6 Si1 152.61(10) . .
Si2 O7 Si6 146.85(10) . .
Si7 O8 Si3 147.54(10) . .
Si4 O9 Si8 138.82(9) . .
Si5 O10 Si9 138.17(9) . .
Si7 O11 Si6 144.71(9) . .
Si8 O12 Si7 147.27(10) . .
Si9 O13 Si8 165.59(11) . .
Si9 O14 Si10 145.78(10) . .
Si10 O15 Si6 152.12(10) . .
O6 Si1 O1 109.23(7) . .
O6 Si1 O5 109.60(8) . .
O1 Si1 O5 107.84(7) . .
O6 Si1 C1 108.71(9) . .
O1 Si1 C1 110.71(8) . .
O5 Si1 C1 110.72(8) . .
O2 Si2 O7 109.35(8) . .
O2 Si2 O1 108.99(8) . .
O7 Si2 O1 109.42(8) . .
O2 Si2 C8 108.03(9) . .
O7 Si2 C8 111.26(9) . .
O1 Si2 C8 109.76(9) . .
O2 Si3 O3 106.35(8) . .
O2 Si3 O8 110.68(8) . .
O3 Si3 O8 108.66(8) . .
O2 Si3 C15 110.18(9) . .
O3 Si3 C15 111.15(9) . .
O8 Si3 C15 109.78(9) . .
O3 Si4 O4 108.20(8) . .
O3 Si4 O9 111.55(8) . .
O4 Si4 O9 108.62(7) . .
O3 Si4 C22 107.28(9) . .
O4 Si4 C22 111.21(9) . .
O9 Si4 C22 109.98(9) . .
O4 Si5 O5 110.19(7) . .
O4 Si5 O10 109.40(8) . .
O5 Si5 O10 108.08(8) . .
O4 Si5 C29 105.02(9) . .
O5 Si5 C29 111.88(9) . .
O10 Si5 C29 112.25(9) . .
O7 Si6 O15 109.15(8) . .
O7 Si6 O11 110.30(8) . .
O15 Si6 O11 107.87(8) . .
O7 Si6 C36 109.17(9) . .
O15 Si6 C36 112.02(9) . .
O11 Si6 C36 108.33(9) . .
O8 Si7 O11 108.90(8) . .
O8 Si7 O12 110.27(8) . .
O11 Si7 O12 107.62(8) . .
O8 Si7 C43 109.06(9) . .
O11 Si7 C43 111.77(9) . .
O12 Si7 C43 109.21(9) . .
O13 Si8 O12 109.39(8) . .
O13 Si8 O9 108.03(8) . .
O12 Si8 O9 108.42(7) . .
O13 Si8 C50 106.87(9) . .
O12 Si8 C50 111.82(9) . .
O9 Si8 C50 112.21(9) . .
O13 Si9 O14 109.29(8) . .
O13 Si9 O10 108.56(8) . .
O14 Si9 O10 110.51(8) . .
O13 Si9 C57 109.63(9) . .
O14 Si9 C57 109.93(9) . .
O10 Si9 C57 108.89(9) . .
O15 Si10 O6 109.90(8) . .
O15 Si10 O14 109.16(8) . .
O6 Si10 O14 108.17(8) . .
O15 Si10 C64 110.49(9) . .
O6 Si10 C64 109.33(9) . .
O14 Si10 C64 109.75(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O16 O17 1.764(13) .
O17 O17 1.084(15) 2_565
C1 C2 1.509(3) .
C1 Si1 1.845(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.389(3) .
C2 C3 1.402(3) .
C3 C4 1.389(3) .
C3 H3 0.9500 .
C4 C5 1.371(3) .
C4 H4 0.9500 .
C5 C6 1.380(4) .
C5 H5 0.9500 .
C6 C7 1.389(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.505(3) .
C8 Si2 1.847(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.383(3) .
C9 C10 1.384(3) .
C10 C11 1.382(4) .
C10 H10 0.9500 .
C11 C12 1.371(4) .
C11 H11 0.9500 .
C12 C13 1.372(4) .
C12 H12 0.9500 .
C13 C14 1.394(3) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.498(3) .
C15 Si3 1.842(2) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.387(3) .
C16 C21 1.391(3) .
C17 C18 1.380(4) .
C17 H17 0.9500 .
C18 C19 1.377(4) .
C18 H18 0.9500 .
C19 C20 1.377(3) .
C19 H19 0.9500 .
C20 C21 1.381(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.508(3) .
C22 Si4 1.845(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C28 1.377(4) .
C23 C24 1.392(3) .
C24 C25 1.375(4) .
C24 H24 0.9500 .
C25 C26 1.338(5) .
C25 H25 0.9500 .
C26 C27 1.381(5) .
C26 H26 0.9500 .
C27 C28 1.410(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.509(3) .
C29 Si5 1.843(2) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.384(3) .
C30 C35 1.386(3) .
C31 C32 1.387(3) .
C31 H31 0.9500 .
C32 C33 1.379(4) .
C32 H32 0.9500 .
C33 C34 1.369(4) .
C33 H33 0.9500 .
C34 C35 1.383(3) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.501(3) .
C36 Si6 1.845(2) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C42 1.377(4) .
C37 C38 1.381(3) .
C38 C39 1.377(4) .
C38 H38 0.9500 .
C39 C40 1.356(5) .
C39 H39 0.9500 .
C40 C41 1.370(5) .
C40 H40 0.9500 .
C41 C42 1.391(5) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.500(3) .
C43 Si7 1.846(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.390(3) .
C44 C49 1.396(3) .
C45 C46 1.399(4) .
C45 H45 0.9500 .
C46 C47 1.385(5) .
C46 H46 0.9500 .
C47 C48 1.358(5) .
C47 H47 0.9500 .
C48 C49 1.377(4) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.495(3) .
C50 Si8 1.845(2) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.381(3) .
C51 C56 1.395(3) .
C52 C53 1.398(4) .
C52 H52 0.9500 .
C53 C54 1.362(5) .
C53 H53 0.9500 .
C54 C55 1.374(4) .
C54 H54 0.9500 .
C55 C56 1.374(4) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 C58 1.508(3) .
C57 Si9 1.848(2) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C63 1.384(3) .
C58 C59 1.389(3) .
C59 C60 1.383(3) .
C59 H59 0.9500 .
C60 C61 1.374(4) .
C60 H60 0.9500 .
C61 C62 1.378(4) .
C61 H61 0.9500 .
C62 C63 1.394(4) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.508(3) .
C64 Si10 1.847(2) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C70 1.392(3) .
C65 C66 1.396(3) .
C66 C67 1.386(3) .
C66 H66 0.9500 .
C67 C68 1.380(3) .
C67 H67 0.9500 .
C68 C69 1.379(4) .
C68 H68 0.9500 .
C69 C70 1.386(3) .
C69 H69 0.9500 .
C70 H70 0.9500 .
O1 Si1 1.6210(14) .
O1 Si2 1.6220(14) .
O2 Si2 1.6074(15) .
O2 Si3 1.6077(15) .
O3 Si4 1.6095(14) .
O3 Si3 1.6123(14) .
O4 Si4 1.6167(14) .
O4 Si5 1.6171(14) .
O5 Si5 1.6185(14) .
O5 Si1 1.6227(14) .
O6 Si10 1.6164(14) .
O6 Si1 1.6166(14) .
O7 Si2 1.6158(14) .
O7 Si6 1.6195(15) .
O8 Si7 1.6152(14) .
O8 Si3 1.6156(14) .
O9 Si4 1.6222(15) .
O9 Si8 1.6269(15) .
O10 Si5 1.6281(14) .
O10 Si9 1.6310(14) .
O11 Si7 1.6180(15) .
O11 Si6 1.6231(14) .
O12 Si8 1.6164(14) .
O12 Si7 1.6184(14) .
O13 Si9 1.6089(15) .
O13 Si8 1.6098(14) .
O14 Si9 1.6118(15) .
O14 Si10 1.6183(15) .
O15 Si10 1.6150(14) .
O15 Si6 1.6196(14) .
