#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/19/1511948.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_1511948
loop_
_publ_author_name
'Xiao, Zuo'
'Matsuo, Yutaka'
'Maruyama, Masashi'
'Nakamura, Eiichi'
_publ_section_title
;
 Regioselective [2 + 2] Cycloaddition of a Fullerene Dimer with an Alkyne
 Triggered by Thermolysis of an Interfullerene C--C Bond
;
_journal_issue                   9
_journal_name_full               'Organic Letters'
_journal_page_first              2176
_journal_paper_doi               10.1021/ol400713t
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C149 H52 O2 Si2'
_chemical_formula_sum            'C151.5 H52 O2 S5 Si2'
_chemical_formula_weight         2120.53
_chemical_name_systematic
;
 C60(CH2SiMe2Hex)2(PhCCCO2Et)
;
_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_date             2010-10-04T11:56:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.23
_cell_angle_beta                 94.9
_cell_angle_gamma                91.61
_cell_formula_units_Z            2
_cell_length_a                   9.962
_cell_length_b                   18.792
_cell_length_c                   25.713
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4547.664
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.1733
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52937
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2182
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0048(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         16275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1636P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3182
_reflns_number_gt                6502
_reflns_number_total             16275
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ol400713t_si_002.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        4547.7
_cod_original_formula_sum        'C151.50 H52 O2 S5 Si2'
_cod_database_code               1511948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.4904(5) -0.0463(3) 0.7963(2) 0.0451(14) Uani d . 1 A 1 C
C2 0.5334(6) -0.1137(3) 0.7519(2) 0.0447(13) Uani d . 1 A 1 C
C3 0.4498(5) -0.1672(3) 0.7148(2) 0.0406(13) Uani d . 1 A 1 C
C4 0.2998(6) -0.1693(3) 0.7137(2) 0.0459(14) Uani d . 1 A 1 C
C5 0.2612(6) -0.1206(3) 0.7711(2) 0.0489(14) Uani d . 1 A 1 C
C6 0.3476(6) -0.0657(3) 0.8079(2) 0.0457(14) Uani d . 1 A 1 C
C7 0.3417(5) -0.0514(3) 0.8661(2) 0.0440(13) Uani d . 1 A 1 C
C8 0.4806(6) -0.0348(3) 0.8923(2) 0.0476(14) Uani d . 1 A 1 C
C9 0.5713(6) -0.0412(3) 0.8511(2) 0.0482(14) Uani d . 1 A 1 C
C10 0.6932(6) -0.0713(3) 0.8553(2) 0.0461(14) Uani d . 1 A 1 C
C11 0.7464(5) -0.1225(3) 0.8075(2) 0.0479(14) Uani d . 1 A 1 C
C12 0.6677(6) -0.1434(3) 0.7579(2) 0.0477(14) Uani d . 1 A 1 C
C13 0.6612(6) -0.2193(3) 0.7214(2) 0.0464(14) Uani d . 1 A 1 C
C14 0.5271(6) -0.2342(3) 0.6860(2) 0.0480(14) Uani d . 1 A 1 C
C15 0.4531(6) -0.3134(3) 0.6767(2) 0.0491(14) Uani d . 1 A 1 C
C16 0.3161(6) -0.3117(3) 0.6972(2) 0.0479(14) Uani d . 1 A 1 C
C17 0.2467(6) -0.2468(3) 0.7149(2) 0.0481(14) Uani d . 1 A 1 C
C18 0.1604(5) -0.2399(3) 0.7577(2) 0.0490(14) Uani d . 1 A 1 C
C19 0.1700(5) -0.1625(3) 0.7926(2) 0.0436(13) Uani d . 1 A 1 C
C20 0.1606(5) -0.1465(3) 0.8487(2) 0.0475(14) Uani d . 1 A 1 C
C21 0.2516(6) -0.0889(3) 0.8871(2) 0.0495(14) Uani d . 1 A 1 C
C22 0.2893(6) -0.1123(3) 0.9339(2) 0.0506(15) Uani d . 1 A 1 C
C23 0.4208(6) -0.0965(3) 0.9595(2) 0.0503(15) Uani d . 1 A 1 C
C24 0.5188(6) -0.0567(3) 0.9393(2) 0.0493(15) Uani d . 1 A 1 C
C25 0.6467(6) -0.0878(3) 0.9437(2) 0.0515(15) Uani d . 1 A 1 C
C26 0.7338(6) -0.0950(3) 0.9017(2) 0.0501(15) Uani d . 1 A 1 C
C27 0.8074(5) -0.1614(3) 0.8836(2) 0.0490(14) Uani d . 1 A 1 C
C28 0.8149(5) -0.1795(3) 0.8242(2) 0.0505(15) Uani d . 1 A 1 C
C29 0.8046(5) -0.2532(3) 0.7902(2) 0.0485(14) Uani d . 1 A 1 C
C30 0.7251(6) -0.2731(3) 0.7378(2) 0.0509(15) Uani d . 1 A 1 C
C31 0.6565(6) -0.3482(3) 0.7296(2) 0.0544(15) Uani d . 1 A 1 C
C32 0.5253(6) -0.3644(3) 0.7043(2) 0.0533(15) Uani d . 1 A 1 C
C33 0.4282(6) -0.4020(3) 0.7255(2) 0.0515(15) Uani d . 1 A 1 C
C34 0.2997(6) -0.3701(3) 0.7207(2) 0.0537(15) Uani d . 1 A 1 C
C35 0.2115(6) -0.3647(3) 0.7619(2) 0.0507(15) Uani d . 1 A 1 C
C36 0.1410(5) -0.2974(3) 0.7798(2) 0.0494(14) Uani d . 1 A 1 C
C37 0.1324(5) -0.2797(3) 0.8393(2) 0.0536(15) Uani d . 1 A 1 C
C38 0.1430(5) -0.2055(3) 0.8723(2) 0.0516(15) Uani d . 1 A 1 C
C39 0.2241(6) -0.1849(3) 0.9251(2) 0.0557(16) Uani d . 1 A 1 C
C40 0.2908(6) -0.2398(3) 0.9422(2) 0.0535(15) Uani d . 1 A 1 C
C41 0.4259(6) -0.2229(3) 0.9682(2) 0.0545(15) Uani d . 1 A 1 C
C42 0.4898(6) -0.1528(3) 0.9767(2) 0.0523(15) Uani d . 1 A 1 C
C43 0.6303(6) -0.1476(3) 0.9671(2) 0.0510(15) Uani d . 1 A 1 C
C44 0.6999(6) -0.2119(3) 0.9482(2) 0.0536(15) Uani d . 1 A 1 C
C45 0.7919(6) -0.2196(3) 0.9062(2) 0.0532(15) Uani d . 1 A 1 C
C46 0.7808(6) -0.2970(3) 0.8710(2) 0.0500(14) Uani d . 1 A 1 C
C47 0.7855(6) -0.3132(3) 0.8143(2) 0.0530(15) Uani d . 1 A 1 C
C48 0.6939(6) -0.3701(3) 0.7772(2) 0.0504(15) Uani d . 1 A 1 C
C49 0.6034(7) -0.4108(3) 0.7966(3) 0.0578(16) Uani d . 1 A 1 C
C50 0.4658(6) -0.4271(3) 0.7710(2) 0.0525(15) Uani d . 1 A 1 C
C51 0.3774(7) -0.4194(3) 0.8128(2) 0.0540(16) Uani d . 1 A 1 C
C52 0.2511(6) -0.3897(3) 0.8083(2) 0.0508(15) Uani d . 1 A 1 C
C53 0.2030(6) -0.3374(3) 0.8568(3) 0.0542(15) Uani d . 1 A 1 C
C54 0.2800(6) -0.3168(3) 0.9074(2) 0.0541(15) Uani d . 1 A 1 C
C55 0.4087(6) -0.3482(3) 0.9118(2) 0.0512(15) Uani d . 1 A 1 C
C56 0.4992(6) -0.2902(3) 0.9495(2) 0.0535(15) Uani d . 1 A 1 C
C57 0.6353(6) -0.2845(3) 0.9398(2) 0.0528(15) Uani d . 1 A 1 C
C58 0.6840(6) -0.3368(3) 0.8919(2) 0.0526(15) Uani d . 1 A 1 C
C59 0.5971(6) -0.3927(3) 0.8556(2) 0.0525(15) Uani d . 1 A 1 C
C60 0.4570(6) -0.3980(3) 0.8657(3) 0.0517(15) Uani d . 1 A 1 C
C61 0.2333(5) -0.1499(3) 0.6634(2) 0.0516(15) Uani d . 1 A 1 C
H61A 0.2627 -0.1863 0.6311 0.062 Uiso calc R 1 A 1 H
H61B 0.2747 -0.1017 0.6652 0.062 Uiso calc R 1 A 1 H
C62 -0.0439(6) -0.2379(3) 0.6329(3) 0.0645(17) Uani d . 1 A 1 C
H62A -0.0382 -0.2507 0.6667 0.077 Uiso calc R 1 A 1 H
H62B -0.1385 -0.2327 0.623 0.077 Uiso calc R 1 A 1 H
C63 0.0028(7) -0.3029(4) 0.5886(2) 0.0715(19) Uani d . 1 A 1 C
H63A 0.0981 -0.3077 0.5973 0.086 Uiso calc R 1 A 1 H
H63B -0.0074 -0.292 0.554 0.086 Uiso calc R 1 A 1 H
C64 -0.0724(7) -0.3775(4) 0.5809(3) 0.086(2) Uani d . 1 A 1 C
H64A -0.1681 -0.3718 0.5741 0.103 Uiso calc R 1 A 1 H
H64B -0.0448 -0.4143 0.5484 0.103 Uiso calc R 1 A 1 H
C65 -0.0513(8) -0.4070(4) 0.6276(3) 0.090(2) Uani d . 1 A 1 C
H65A -0.0809 -0.3707 0.6599 0.108 Uiso calc R 1 A 1 H
H65B 0.0447 -0.4114 0.635 0.108 Uiso calc R 1 A 1 H
C66 -0.1232(9) -0.4823(5) 0.6199(4) 0.124(3) Uani d . 1 A 1 C
H66A -0.0948 -0.5189 0.5874 0.148 Uiso calc R 1 A 1 H
H66B -0.2196 -0.478 0.6133 0.148 Uiso calc R 1 A 1 H
C67 -0.0958(12) -0.5119(5) 0.6703(4) 0.166(5) Uani d . 1 A 1 C
H67A -0.1432 -0.5598 0.6626 0.248 Uiso calc R 1 A 1 H
H67B -0.1267 -0.477 0.7024 0.248 Uiso calc R 1 A 1 H
H67C -0.0008 -0.517 0.6768 0.248 Uiso calc R 1 A 1 H
C68 0.0379(6) -0.1142(4) 0.5858(3) 0.076(2) Uani d . 1 A 1 C
H68A 0.0754 -0.1513 0.5567 0.114 Uiso calc R 1 A 1 H
H68B 0.0882 -0.067 0.5938 0.114 Uiso calc R 1 A 1 H
H68C -0.0546 -0.1087 0.5745 0.114 Uiso calc R 1 A 1 H
C69 -0.0258(6) -0.0739(3) 0.7042(2) 0.0663(18) Uani d . 1 A 1 C
H69A -0.0204 -0.09 0.7363 0.099 Uiso calc R 1 A 1 H
H69B -0.1186 -0.0687 0.6932 0.099 Uiso calc R 1 A 1 H
H69C 0.0237 -0.0264 0.7127 0.099 Uiso calc R 1 A 1 H
C70 0.4667(6) -0.3272(3) 0.6158(2) 0.0541(15) Uani d . 1 A 1 C
C71 0.5272(6) -0.2607(3) 0.6219(2) 0.0524(15) Uani d . 1 A 1 C
C72 0.4176(7) -0.3945(3) 0.5693(3) 0.0592(16) Uani d . 1 A 1 C
C73 0.2968(7) -0.5123(4) 0.5482(3) 0.082(2) Uani d . 1 A 1 C
H73A 0.3612 -0.5336 0.5221 0.098 Uiso calc R 1 A 1 H
H73B 0.2162 -0.5026 0.5281 0.098 Uiso calc R 1 A 1 H
C74 0.2630(9) -0.5652(4) 0.5784(3) 0.118(3) Uani d . 1 A 1 C
H74A 0.2239 -0.6115 0.5528 0.177 Uiso calc R 1 A 1 H
H74B 0.1996 -0.5435 0.6042 0.177 Uiso calc R 1 A 1 H
H74C 0.3436 -0.5748 0.5978 0.177 Uiso calc R 1 A 1 H
C75 0.5826(6) -0.2209(3) 0.5866(2) 0.0552(15) Uani d . 1 A 1 C
C76 0.6125(6) -0.2607(4) 0.5333(2) 0.0627(17) Uani d . 1 A 1 C
H76 0.5936 -0.3123 0.5194 0.075 Uiso calc R 1 A 1 H
C77 0.6697(6) -0.2235(4) 0.5018(3) 0.0636(17) Uani d . 1 A 1 C
H77 0.6907 -0.2504 0.4667 0.076 Uiso calc R 1 A 1 H
C78 0.6962(7) -0.1477(4) 0.5211(3) 0.0716(19) Uani d . 1 A 1 C
H78 0.7329 -0.1228 0.4991 0.086 Uiso calc R 1 A 1 H
C79 0.6673(7) -0.1077(4) 0.5746(3) 0.076(2) Uani d . 1 A 1 C
H79 0.686 -0.0561 0.5882 0.091 Uiso calc R 1 A 1 H
C80 0.6122(6) -0.1439(3) 0.6068(3) 0.0625(17) Uani d . 1 A 1 C
H80 0.5944 -0.117 0.6423 0.075 Uiso calc R 1 A 1 H
C101 0.5021(5) 0.0319(3) 0.7841(2) 0.0468(14) Uani d . 1 A 1 C
C102 0.4584(6) 0.0960(3) 0.8314(2) 0.0474(14) Uani d . 1 A 1 C
C103 0.5435(6) 0.1492(3) 0.8676(2) 0.0464(14) Uani d . 1 A 1 C
C104 0.6965(6) 0.1517(3) 0.8677(2) 0.0476(14) Uani d . 1 A 1 C
C105 0.7279(5) 0.1071(3) 0.8092(2) 0.0489(14) Uani d . 1 A 1 C
C106 0.6412(6) 0.0527(3) 0.7721(2) 0.0475(14) Uani d . 1 A 1 C
C107 0.4077(6) 0.0313(3) 0.7332(2) 0.0525(15) Uani d . 1 A 1 C
C108 0.3238(6) 0.1218(4) 0.8224(3) 0.0597(17) Uani d . 1 A 1 C
C109 0.4834(6) 0.2207(3) 0.8912(2) 0.0499(14) Uani d . 1 A 1 C
C110 0.7357(7) 0.2330(4) 0.8723(3) 0.075(2) Uani d . 1 A 1 C
C111 0.8171(5) 0.1455(3) 0.7846(2) 0.0487(14) Uani d . 1 A 1 C
C112 0.6544(7) 0.0447(3) 0.7156(3) 0.0630(17) Uani d . 1 A 1 C
C113 0.8243(12) 0.1372(7) 0.7293(5) 0.046(3) Uiso d P 0.5 A 1 C
C114 0.7276(11) 0.0803(6) 0.6929(4) 0.037(2) Uiso d P 0.5 A 1 C
C115 0.4993(17) 0.0247(8) 0.6881(6) 0.051(4) Uiso d P 0.5 A 1 C
C116 0.2930(11) 0.0599(6) 0.7299(5) 0.035(3) Uiso d P 0.5 A 1 C
C117 0.2445(11) 0.1118(6) 0.7811(5) 0.039(3) Uiso d P 0.5 A 1 C
C118 0.3429(12) 0.2081(7) 0.8670(5) 0.037(3) Uiso d P 0.5 A 1 C
C119 0.5408(13) 0.2862(7) 0.8991(5) 0.042(3) Uiso d P 0.5 A 1 C
C120 0.6844(13) 0.2931(6) 0.8857(5) 0.045(3) Uiso d P 0.5 A 1 C
C121 0.8332(14) 0.2279(8) 0.8230(6) 0.049(4) Uiso d P 0.5 A 1 C
C122 0.8498(11) 0.2858(6) 0.8018(5) 0.041(3) Uiso d P 0.5 A 1 C
C123 0.8498(11) 0.2679(7) 0.7412(6) 0.039(3) Uiso d P 0.5 A 1 C
C124 0.8369(15) 0.1945(10) 0.7053(6) 0.052(4) Uiso d P 0.5 A 1 C
C125 0.7484(12) 0.1793(7) 0.6553(5) 0.044(3) Uiso d P 0.5 A 1 C
C126 0.6769(17) 0.1042(9) 0.6455(6) 0.052(4) Uiso d P 0.5 A 1 C
C127 0.5497(16) 0.0915(8) 0.6224(6) 0.049(4) Uiso d P 0.5 A 1 C
C128 0.4543(12) 0.0512(6) 0.6430(4) 0.042(3) Uiso d P 0.5 A 1 C
C129 0.3217(16) 0.0838(8) 0.6419(6) 0.053(4) Uiso d P 0.5 A 1 C
C130 0.2444(15) 0.0874(8) 0.6864(6) 0.049(4) Uiso d P 0.5 A 1 C
C131 0.1730(11) 0.1539(7) 0.7072(5) 0.047(3) Uiso d P 0.5 A 1 C
C132 0.1724(13) 0.1701(7) 0.7670(6) 0.043(3) Uiso d P 0.5 A 1 C
C133 0.1859(14) 0.2452(9) 0.8021(6) 0.051(4) Uiso d P 0.5 A 1 C
C134 0.2702(12) 0.2616(7) 0.8527(5) 0.047(3) Uiso d P 0.5 A 1 C
C135 0.3405(16) 0.3344(8) 0.8618(6) 0.050(4) Uiso d P 0.5 A 1 C
C136 0.4785(17) 0.3477(8) 0.8874(6) 0.054(4) Uiso d P 0.5 A 1 C
C137 0.5671(13) 0.3885(6) 0.8648(5) 0.048(3) Uiso d P 0.5 A 1 C
C138 0.7033(16) 0.3528(8) 0.8641(6) 0.053(4) Uiso d P 0.5 A 1 C
C139 0.7804(14) 0.3513(8) 0.8207(7) 0.053(4) Uiso d P 0.5 A 1 C
C140 0.7294(13) 0.3808(7) 0.7793(5) 0.042(3) Uiso d P 0.5 A 1 C
C141 0.7783(12) 0.3281(7) 0.7277(5) 0.049(3) Uiso d P 0.5 A 1 C
C142 0.7032(7) 0.3193(5) 0.6872(4) 0.086(2) Uani d . 1 A 1 C
C143 0.6823(13) 0.2341(8) 0.6430(5) 0.043(3) Uiso d P 0.5 A 1 C
C144 0.5407(6) 0.2186(3) 0.6186(2) 0.0547(15) Uani d . 1 A 1 C
C145 0.4859(13) 0.1505(7) 0.6092(5) 0.043(3) Uiso d P 0.5 A 1 C
C146 0.3408(13) 0.1447(7) 0.6212(5) 0.049(3) Uiso d P 0.5 A 1 C
C147 0.2874(7) 0.2064(4) 0.6386(3) 0.076(2) Uani d . 1 A 1 C
C148 0.1857(13) 0.2119(8) 0.6845(6) 0.046(3) Uiso d P 0.5 A 1 C
C149 0.2022(6) 0.2940(4) 0.7255(3) 0.0596(17) Uani d . 1 A 1 C
C150 0.1981(12) 0.3030(7) 0.7770(5) 0.050(3) Uiso d P 0.5 A 1 C
C151 0.2961(12) 0.3602(6) 0.8180(5) 0.046(3) Uiso d P 0.5 A 1 C
C152 0.3672(8) 0.3959(3) 0.7958(3) 0.072(2) Uani d . 1 A 1 C
C153 0.5282(17) 0.4158(7) 0.8198(6) 0.053(4) Uiso d P 0.5 A 1 C
C154 0.6162(6) 0.4087(3) 0.7766(3) 0.0558(16) Uani d . 1 A 1 C
C155 0.2950(6) 0.3311(3) 0.7003(3) 0.0605(17) Uani d . 1 A 1 C
C156 0.3844(6) 0.3868(3) 0.7386(3) 0.0563(16) Uani d . 1 A 1 C
C157 0.5230(7) 0.3938(3) 0.7287(3) 0.0566(16) Uani d . 1 A 1 C
C158 0.5692(7) 0.3451(3) 0.6804(3) 0.0596(17) Uani d . 1 A 1 C
C159 0.4788(6) 0.2891(4) 0.6416(2) 0.0575(16) Uani d . 1 A 1 C
C160 0.3432(7) 0.2815(3) 0.6516(2) 0.0555(16) Uani d . 1 A 1 C
C161 0.7696(5) 0.1285(3) 0.9149(2) 0.0499(15) Uani d . 1 A 1 C
H16A 0.7282 0.0804 0.9133 0.06 Uiso calc R 1 A 1 H
H16B 0.749 0.1644 0.9492 0.06 Uiso calc R 1 A 1 H
C162 1.0462(6) 0.2151(3) 0.9371(2) 0.0591(16) Uani d . 1 A 1 C
H16C 1.1419 0.2108 0.9454 0.071 Uiso calc R 1 A 1 H
H16D 1.0358 0.2309 0.9046 0.071 Uiso calc R 1 A 1 H
C163 0.9974(6) 0.2767(3) 0.9850(2) 0.0571(16) Uani d . 1 A 1 C
H16E 0.9012 0.2804 0.9777 0.068 Uiso calc R 1 A 1 H
H16F 1.012 0.2628 1.0182 0.068 Uiso calc R 1 A 1 H
C164 1.0667(7) 0.3508(3) 0.9943(3) 0.0726(19) Uani d . 1 A 1 C
H16G 1.0449 0.3666 0.9623 0.087 Uiso calc R 1 A 1 H
H16H 1.1634 0.3456 0.9978 0.087 Uiso calc R 1 A 1 H
C165 1.0295(8) 0.4129(4) 1.0460(3) 0.095(3) Uani d . 1 A 1 C
H16I 1.0306 0.3932 1.0766 0.114 Uiso calc R 1 A 1 H
H16J 1.0967 0.4545 1.0556 0.114 Uiso calc R 1 A 1 H
C166 0.8949(8) 0.4403(4) 1.0367(3) 0.088(2) Uani d . 1 A 1 C
H16K 0.8272 0.3991 1.0275 0.106 Uiso calc R 1 A 1 H
H16L 0.8932 0.4601 1.006 0.106 Uiso calc R 1 A 1 H
C167 0.8619(8) 0.5031(4) 1.0895(3) 0.104(3) Uiso d . 1 A 1 C
H16M 0.7746 0.5209 1.0829 0.156 Uiso calc R 1 A 1 H
H16N 0.9289 0.544 1.0983 0.156 Uiso calc R 1 A 1 H
H16O 0.8619 0.4832 1.1196 0.156 Uiso calc R 1 A 1 H
C168 1.0153(6) 0.0529(3) 0.8572(2) 0.0639(17) Uani d . 1 A 1 C
H16P 0.9971 0.0717 0.8268 0.096 Uiso calc R 1 A 1 H
H16Q 0.9677 0.005 0.8493 0.096 Uiso calc R 1 A 1 H
H16R 1.1104 0.0474 0.8628 0.096 Uiso calc R 1 A 1 H
C169 0.9961(6) 0.0806(3) 0.9775(2) 0.0638(17) Uani d . 1 A 1 C
H16S 0.9679 0.1141 1.0107 0.096 Uiso calc R 1 A 1 H
H16T 1.0913 0.0748 0.9823 0.096 Uiso calc R 1 A 1 H
H16U 0.9484 0.0326 0.969 0.096 Uiso calc R 1 A 1 H
C201 0.7934(14) 0.1069(8) 0.7240(6) 0.052(3) Uiso d P 0.5 B 2 C
C202 0.5750(15) 0.0366(7) 0.6776(6) 0.060(4) Uiso d P 0.5 B 2 C
C203 0.4413(15) 0.0300(8) 0.6873(6) 0.053(4) Uiso d P 0.5 B 2 C
C204 0.2848(13) 0.0768(7) 0.7571(6) 0.049(3) Uiso d P 0.5 B 2 C
C205 0.2795(13) 0.1830(7) 0.8401(5) 0.054(3) Uiso d P 0.5 B 2 C
C206 0.3633(17) 0.2415(9) 0.8812(6) 0.074(5) Uiso d P 0.5 B 2 C
C207 0.6029(17) 0.2813(8) 0.8990(5) 0.055(4) Uiso d P 0.5 B 2 C
C208 0.7988(14) 0.2665(8) 0.8524(6) 0.067(4) Uiso d P 0.5 B 2 C
C209 0.8516(14) 0.2163(8) 0.8031(6) 0.049(4) Uiso d P 0.5 B 2 C
C210 0.8653(13) 0.2606(7) 0.7664(6) 0.057(4) Uiso d P 0.5 B 2 C
C211 0.8374(15) 0.2222(10) 0.7102(7) 0.050(4) Uiso d P 0.5 B 2 C
C212 0.7997(14) 0.1433(9) 0.6887(6) 0.070(4) Uiso d P 0.5 B 2 C
C213 0.6937(15) 0.1299(9) 0.6443(6) 0.051(4) Uiso d P 0.5 B 2 C
C214 0.5813(18) 0.0802(9) 0.6365(7) 0.063(5) Uiso d P 0.5 B 2 C
C215 0.4488(15) 0.0960(7) 0.6225(5) 0.059(3) Uiso d P 0.5 B 2 C
C216 0.3540(17) 0.0668(8) 0.6503(6) 0.054(4) Uiso d P 0.5 B 2 C
C217 0.2447(16) 0.0987(8) 0.6711(6) 0.052(4) Uiso d P 0.5 B 2 C
C218 0.2088(13) 0.1072(7) 0.7241(5) 0.056(3) Uiso d P 0.5 B 2 C
C219 0.1610(15) 0.1807(8) 0.7494(7) 0.057(4) Uiso d P 0.5 B 2 C
C220 0.1866(15) 0.2164(9) 0.8023(7) 0.060(4) Uiso d P 0.5 B 2 C
C221 0.2317(14) 0.3002(8) 0.8264(6) 0.072(4) Uiso d P 0.5 B 2 C
C222 0.3299(15) 0.3115(9) 0.8701(6) 0.056(4) Uiso d P 0.5 B 2 C
C223 0.4392(17) 0.3592(8) 0.8758(6) 0.053(4) Uiso d P 0.5 B 2 C
C224 0.5759(16) 0.3455(8) 0.8908(5) 0.066(4) Uiso d P 0.5 B 2 C
C225 0.6674(16) 0.3750(8) 0.8625(6) 0.050(4) Uiso d P 0.5 B 2 C
C226 0.7798(16) 0.3412(8) 0.8412(6) 0.057(4) Uiso d P 0.5 B 2 C
C227 0.8147(15) 0.3349(9) 0.7882(7) 0.075(4) Uiso d P 0.5 B 2 C
C228 0.7433(13) 0.3667(8) 0.7559(6) 0.048(3) Uiso d P 0.5 B 2 C
C229 0.7576(15) 0.2574(8) 0.6748(6) 0.069(4) Uiso d P 0.5 B 2 C
C230 0.6663(16) 0.2020(8) 0.6336(6) 0.059(4) Uiso d P 0.5 B 2 C
C231 0.4263(16) 0.1613(7) 0.6125(5) 0.049(3) Uiso d P 0.5 B 2 C
C232 0.2208(14) 0.1741(8) 0.6603(6) 0.064(4) Uiso d P 0.5 B 2 C
C233 0.1674(13) 0.2224(7) 0.7094(6) 0.052(3) Uiso d P 0.5 B 2 C
C234 0.2385(14) 0.3377(8) 0.7897(6) 0.050(3) Uiso d P 0.5 B 2 C
C235 0.4526(16) 0.4050(8) 0.8382(6) 0.069(4) Uiso d P 0.5 B 2 C
C236 0.5899(17) 0.4134(9) 0.8292(7) 0.071(5) Uiso d P 0.5 B 2 C
C301 0.1259(7) -0.2870(4) 0.4459(3) 0.084(2) Uani d . 1 C 1 C
C302 0.5 0.5 1 0.071(3) Uiso d S 1 . 1 C
C303 0.858(2) 0.0429(10) 0.5292(8) 0.087(5) Uiso d P 0.5 D 1 C
C306 0.7172(17) 0.0300(9) 0.4942(6) 0.060(5) Uiso d P 0.5 D 1 C
C307 0.7971(16) 0.0701(9) 0.5223(6) 0.180(6) Uiso d . 1 D 1 C
O1 0.4311(5) -0.4053(2) 0.52150(18) 0.0775(14) Uani d . 1 A 1 O
O2 0.3542(4) -0.4436(2) 0.58840(16) 0.0660(12) Uani d . 1 A 1 O
Si1 0.04679(17) -0.14392(10) 0.64791(7) 0.0563(5) Uani d . 1 A 1 Si
Si2 0.95857(17) 0.11966(9) 0.92020(7) 0.0532(5) Uani d . 1 A 1 Si
S1 -0.0056(3) -0.27882(18) 0.41606(12) 0.1382(10) Uani d . 1 C 1 S
S2 0.2591(3) -0.2965(2) 0.47384(12) 0.1586(13) Uani d . 1 C 1 S
S3 0.6076(2) 0.54092(12) 0.97917(9) 0.0924(7) Uiso d . 1 E 1 S
S6 0.6775(6) 0.0536(3) 0.4940(2) 0.0793(14) Uiso d P 0.5 D 1 S
S7 0.6399(10) 0.0880(6) 0.4850(4) 0.215(4) Uiso d P 0.5 D 1 S
S8 0.9334(10) 0.0625(5) 0.5550(4) 0.140(3) Uiso d P 0.5 D 1 S
S9 0.9742(7) 0.0818(4) 0.5640(3) 0.104(2) Uiso d P 0.5 D 1 S
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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
C2 C1 C6 107.4(4) .
C2 C1 C9 108.5(4) .
C6 C1 C9 100.9(4) .
C2 C1 C101 115.5(4) .
C6 C1 C101 112.7(5) .
C9 C1 C101 110.7(4) .
C3 C2 C12 109.6(5) .
C3 C2 C1 125.9(5) .
C12 C2 C1 120.8(5) .
C2 C3 C4 123.8(5) .
C2 C3 C14 110.7(5) .
C4 C3 C14 123.5(5) .
C3 C4 C17 109.6(4) .
C3 C4 C61 111.5(4) .
C17 C4 C61 111.9(4) .
C3 C4 C5 108.8(4) .
C17 C4 C5 98.4(4) .
C61 C4 C5 115.9(4) .
C6 C5 C19 118.2(5) .
C6 C5 C4 123.0(5) .
C19 C5 C4 110.8(5) .
C5 C6 C7 119.2(5) .
C5 C6 C1 123.4(5) .
C7 C6 C1 110.4(5) .
C21 C7 C6 123.2(5) .
C21 C7 C8 119.1(5) .
C6 C7 C8 107.2(5) .
C24 C8 C9 120.3(5) .
C24 C8 C7 119.6(5) .
C9 C8 C7 109.5(5) .
C10 C9 C8 120.5(5) .
C10 C9 C1 124.1(5) .
C8 C9 C1 109.3(5) .
C9 C10 C26 120.5(5) .
C9 C10 C11 121.5(5) .
C26 C10 C11 107.5(5) .
C12 C11 C28 118.6(5) .
C12 C11 C10 118.4(5) .
C28 C11 C10 108.7(5) .
C11 C12 C13 121.1(5) .
C11 C12 C2 121.8(5) .
C13 C12 C2 107.3(5) .
C30 C13 C12 119.7(5) .
C30 C13 C14 123.3(5) .
C12 C13 C14 108.3(5) .
C3 C14 C13 102.4(4) .
C3 C14 C71 120.5(4) .
C13 C14 C71 118.7(5) .
C3 C14 C15 115.2(4) .
C13 C14 C15 115.4(4) .
C71 C14 C15 85.0(4) .
C16 C15 C32 102.0(5) .
C16 C15 C70 120.4(5) .
C32 C15 C70 117.7(5) .
C16 C15 C14 115.7(4) .
C32 C15 C14 116.0(5) .
C70 C15 C14 85.6(4) .
C17 C16 C34 120.4(5) .
C17 C16 C15 123.4(5) .
C34 C16 C15 109.7(5) .
C16 C17 C18 118.5(5) .
C16 C17 C4 123.6(5) .
C18 C17 C4 111.7(5) .
C36 C18 C17 121.4(5) .
C36 C18 C19 120.3(5) .
C17 C18 C19 108.4(5) .
C20 C19 C5 122.4(5) .
C20 C19 C18 119.3(5) .
C5 C19 C18 108.5(5) .
C19 C20 C38 121.0(5) .
C19 C20 C21 119.1(5) .
C38 C20 C21 107.4(5) .
C7 C21 C22 121.9(5) .
C7 C21 C20 117.8(5) .
C22 C21 C20 108.5(5) .
C23 C22 C21 119.7(5) .
C23 C22 C39 119.4(5) .
C21 C22 C39 108.4(5) .
C22 C23 C24 120.6(5) .
C22 C23 C42 119.8(5) .
C24 C23 C42 107.4(5) .
C8 C24 C25 119.0(5) .
C8 C24 C23 119.1(5) .
C25 C24 C23 108.9(5) .
C26 C25 C24 119.6(5) .
C26 C25 C43 120.1(6) .
C24 C25 C43 108.1(5) .
C25 C26 C10 120.0(5) .
C25 C26 C27 119.5(5) .
C10 C26 C27 108.8(5) .
C45 C27 C26 120.6(5) .
C45 C27 C28 119.6(5) .
C26 C27 C28 108.1(5) .
C29 C28 C11 120.5(5) .
C29 C28 C27 120.7(5) .
C11 C28 C27 106.8(5) .
C28 C29 C30 119.7(5) .
C28 C29 C47 119.1(5) .
C30 C29 C47 108.7(5) .
C13 C30 C29 120.2(5) .
C13 C30 C31 121.4(5) .
C29 C30 C31 106.2(5) .
C32 C31 C48 119.4(6) .
C32 C31 C30 119.8(5) .
C48 C31 C30 108.1(5) .
C31 C32 C33 120.6(5) .
C31 C32 C15 122.7(5) .
C33 C32 C15 108.9(5) .
C50 C33 C32 120.4(6) .
C50 C33 C34 120.4(6) .
C32 C33 C34 108.8(5) .
C35 C34 C16 121.5(5) .
C35 C34 C33 118.9(5) .
C16 C34 C33 108.5(5) .
C34 C35 C36 117.4(5) .
C34 C35 C52 120.3(6) .
C36 C35 C52 109.6(5) .
C18 C36 C35 120.6(5) .
C18 C36 C37 119.8(5) .
C35 C36 C37 107.7(5) .
C38 C37 C36 119.3(5) .
C38 C37 C53 120.9(5) .
C36 C37 C53 107.1(5) .
C37 C38 C20 120.3(5) .
C37 C38 C39 119.2(5) .
C20 C38 C39 108.4(5) .
C40 C39 C22 120.8(5) .
C40 C39 C38 120.3(6) .
C22 C39 C38 107.4(5) .
C39 C40 C41 119.2(5) .
C39 C40 C54 120.2(5) .
C41 C40 C54 108.2(5) .
C42 C41 C40 120.3(6) .
C42 C41 C56 120.2(6) .
C40 C41 C56 107.7(5) .
C41 C42 C23 120.4(5) .
C41 C42 C43 119.6(5) .
C23 C42 C43 108.3(5) .
C44 C43 C25 119.4(5) .
C44 C43 C42 120.4(5) .
C25 C43 C42 107.4(5) .
C43 C44 C57 120.5(6) .
C43 C44 C45 121.2(5) .
C57 C44 C45 107.9(5) .
C27 C45 C44 119.1(5) .
C27 C45 C46 120.2(5) .
C44 C45 C46 108.0(5) .
C47 C46 C58 120.4(5) .
C47 C46 C45 119.5(5) .
C58 C46 C45 107.6(5) .
C46 C47 C48 119.4(5) .
C46 C47 C29 120.9(6) .
C48 C47 C29 108.3(5) .
C49 C48 C31 121.0(6) .
C49 C48 C47 120.9(5) .
C31 C48 C47 108.7(5) .
C48 C49 C50 119.9(5) .
C48 C49 C59 119.4(6) .
C50 C49 C59 106.9(6) .
C33 C50 C51 119.8(6) .
C33 C50 C49 118.5(5) .
C51 C50 C49 108.8(5) .
C52 C51 C50 120.6(5) .
C52 C51 C60 119.4(6) .
C50 C51 C60 108.7(5) .
C51 C52 C53 119.4(5) .
C51 C52 C35 120.0(6) .
C53 C52 C35 107.8(5) .
C54 C53 C52 121.0(6) .
C54 C53 C37 119.3(6) .
C52 C53 C37 107.7(5) .
C53 C54 C55 119.3(6) .
C53 C54 C40 120.2(6) .
C55 C54 C40 108.3(5) .
C60 C55 C54 120.5(5) .
C60 C55 C56 119.5(5) .
C54 C55 C56 107.5(5) .
C57 C56 C55 120.0(5) .
C57 C56 C41 119.8(5) .
C55 C56 C41 108.2(5) .
C56 C57 C44 119.6(5) .
C56 C57 C58 119.8(5) .
C44 C57 C58 108.1(5) .
C59 C58 C46 119.9(5) .
C59 C58 C57 120.2(5) .
C46 C58 C57 108.4(5) .
C58 C59 C49 119.9(5) .
C58 C59 C60 119.6(5) .
C49 C59 C60 108.3(5) .
C55 C60 C59 120.9(5) .
C55 C60 C51 120.4(5) .
C59 C60 C51 107.3(5) .
C4 C61 Si1 124.9(4) .
C63 C62 Si1 118.0(4) .
C62 C63 C64 114.4(6) .
C65 C64 C63 115.2(6) .
C64 C65 C66 115.6(7) .
C65 C66 C67 113.6(8) .
C71 C70 C72 136.5(6) .
C71 C70 C15 96.1(5) .
C72 C70 C15 127.3(5) .
C70 C71 C75 137.7(6) .
C70 C71 C14 93.3(5) .
C75 C71 C14 129.0(5) .
O1 C72 O2 123.9(6) .
O1 C72 C70 126.7(6) .
O2 C72 C70 109.4(5) .
O2 C73 C74 107.4(6) .
C80 C75 C76 119.1(6) .
C80 C75 C71 120.3(5) .
C76 C75 C71 120.5(6) .
C77 C76 C75 120.0(6) .
C78 C77 C76 121.0(6) .
C77 C78 C79 119.2(6) .
C80 C79 C78 120.6(6) .
C79 C80 C75 120.1(6) .
C106 C101 C102 108.7(4) .
C106 C101 C107 104.9(4) .
C102 C101 C107 105.3(5) .
C106 C101 C1 114.4(5) .
C102 C101 C1 111.4(4) .
C107 C101 C1 111.7(4) .
C103 C102 C108 113.6(5) .
C103 C102 C101 124.5(5) .
C108 C102 C101 115.7(5) .
C102 C103 C109 114.2(5) .
C102 C103 C104 124.5(5) .
C109 C103 C104 116.5(5) .
C103 C104 C110 104.5(5) .
C103 C104 C105 107.0(4) .
C110 C104 C105 103.4(5) .
C103 C104 C161 113.4(4) .
C110 C104 C161 111.7(4) .
C105 C104 C161 115.8(4) .
C106 C105 C111 114.4(5) .
C106 C105 C104 124.3(5) .
C111 C105 C104 115.3(5) .
C105 C106 C112 114.6(5) .
C105 C106 C101 123.2(5) .
C112 C106 C101 115.1(5) .
C116 C107 C115 119.0(9) .
C116 C107 C101 130.2(7) .
C115 C107 C101 105.2(7) .
C117 C108 C102 133.2(8) .
C117 C108 C118 117.2(8) .
C102 C108 C118 99.5(6) .
C119 C109 C103 125.5(8) .
C119 C109 C118 117.0(9) .
C103 C109 C118 104.6(7) .
C120 C110 C104 137.2(9) .
C120 C110 C121 110.5(9) .
C104 C110 C121 105.8(7) .
C113 C111 C105 129.1(7) .
C113 C111 C121 114.3(9) .
C105 C111 C121 105.9(7) .
C114 C112 C106 132.1(8) .
C114 C112 C115 115.4(9) .
C106 C112 C115 102.1(7) .
C111 C113 C124 127.3(12) .
C111 C113 C114 113.2(10) .
C124 C113 C114 106.9(11) .
C112 C114 C113 116.5(10) .
C112 C114 C126 123.2(11) .
C113 C114 C126 109.8(10) .
C128 C115 C107 118.6(12) .
C128 C115 C112 118.9(12) .
C107 C115 C112 109.0(9) .
C107 C116 C130 124.6(11) .
C107 C116 C117 118.9(10) .
C130 C116 C117 105.7(10) .
C108 C117 C132 125.0(11) .
C108 C117 C116 113.5(10) .
C132 C117 C116 108.7(10) .
C134 C118 C109 123.9(11) .
C134 C118 C108 115.9(10) .
C109 C118 C108 108.0(8) .
C109 C119 C136 125.7(12) .
C109 C119 C120 120.0(10) .
C136 C119 C120 103.9(11) .
C110 C120 C138 127.1(13) .
C110 C120 C119 112.2(11) .
C138 C120 C119 111.4(11) .
C122 C121 C111 120.6(12) .
C122 C121 C110 122.1(12) .
C111 C121 C110 106.1(9) .
C121 C122 C139 120.7(13) .
C121 C122 C123 118.6(12) .
C139 C122 C123 107.2(11) .
C124 C123 C141 121.0(13) .
C124 C123 C122 122.5(11) .
C141 C123 C122 105.3(10) .
C123 C124 C113 116.5(13) .
C123 C124 C125 117.9(14) .
C113 C124 C125 111.6(14) .
C143 C125 C124 121.3(13) .
C143 C125 C126 119.8(12) .
C124 C125 C126 106.9(11) .
C127 C126 C114 124.0(15) .
C127 C126 C125 119.6(13) .
C114 C126 C125 104.7(11) .
C126 C127 C145 118.3(14) .
C126 C127 C128 119.6(15) .
C145 C127 C128 109.2(13) .
C127 C128 C115 118.7(13) .
C127 C128 C129 109.7(11) .
C115 C128 C129 119.6(13) .
C130 C129 C146 123.3(14) .
C130 C129 C128 117.0(13) .
C146 C129 C128 105.5(12) .
C129 C130 C116 121.2(14) .
C129 C130 C131 116.9(14) .
C116 C130 C131 110.7(13) .
C148 C131 C130 119.3(12) .
C148 C131 C132 120.9(12) .
C130 C131 C132 108.1(11) .
C133 C132 C117 121.2(13) .
C133 C132 C131 119.7(12) .
C117 C132 C131 106.7(11) .
C132 C133 C150 117.5(13) .
C132 C133 C134 117.9(13) .
C150 C133 C134 112.3(13) .
C118 C134 C133 122.6(12) .
C118 C134 C135 116.9(12) .
C133 C134 C135 106.8(11) .
C151 C135 C136 122.6(15) .
C151 C135 C134 107.6(12) .
C136 C135 C134 119.2(12) .
C119 C136 C137 112.4(14) .
C119 C136 C135 117.2(13) .
C137 C136 C135 115.6(14) .
C136 C137 C153 124.4(14) .
C136 C137 C138 106.9(12) .
C153 C137 C138 116.6(13) .
C139 C138 C120 125.5(15) .
C139 C138 C137 117.6(13) .
C120 C138 C137 105.3(12) .
C122 C139 C138 114.1(14) .
C122 C139 C140 114.8(14) .
C138 C139 C140 119.5(14) .
C154 C140 C139 125.8(13) .
C154 C140 C141 119.6(11) .
C139 C140 C141 103.0(11) .
C142 C141 C123 124.6(12) .
C142 C141 C140 113.8(12) .
C123 C141 C140 109.6(10) .
C141 C142 C158 130.6(10) .
C141 C142 C143 117.2(9) .
C158 C142 C143 99.8(7) .
C125 C143 C144 119.1(11) .
C125 C143 C142 118.1(11) .
C144 C143 C142 110.3(9) .
C145 C144 C159 127.1(8) .
C145 C144 C143 117.8(9) .
C159 C144 C143 103.9(7) .
C144 C145 C127 125.4(12) .
C144 C145 C146 116.8(11) .
C127 C145 C146 106.1(11) .
C147 C146 C129 124.1(12) .
C147 C146 C145 114.9(11) .
C129 C146 C145 109.5(11) .
C146 C147 C160 130.6(9) .
C146 C147 C148 115.6(9) .
C160 C147 C148 103.7(7) .
C131 C148 C149 116.9(11) .
C131 C148 C147 120.2(11) .
C149 C148 C147 107.5(8) .
C150 C149 C155 127.8(8) .
C150 C149 C148 117.9(9) .
C155 C149 C148 102.9(7) .
C149 C150 C133 126.8(12) .
C149 C150 C151 118.5(11) .
C133 C150 C151 102.7(11) .
C152 C151 C135 125.7(13) .
C152 C151 C150 112.7(11) .
C135 C151 C150 110.6(11) .
C151 C152 C156 132.3(9) .
C151 C152 C153 118.1(9) .
C156 C152 C153 97.0(7) .
C137 C153 C154 120.1(13) .
C137 C153 C152 113.5(12) .
C154 C153 C152 112.8(10) .
C140 C154 C157 126.2(8) .
C140 C154 C153 120.2(10) .
C157 C154 C153 102.6(8) .
C156 C155 C160 120.0(6) .
C156 C155 C149 114.0(6) .
C160 C155 C149 113.5(6) .
C155 C156 C157 120.0(6) .
C155 C156 C152 114.3(6) .
C157 C156 C152 113.1(6) .
C158 C157 C154 114.2(6) .
C158 C157 C156 119.5(6) .
C154 C157 C156 114.2(6) .
C157 C158 C159 120.5(6) .
C157 C158 C142 115.3(6) .
C159 C158 C142 112.9(6) .
C160 C159 C158 120.1(6) .
C160 C159 C144 114.5(5) .
C158 C159 C144 113.0(6) .
C159 C160 C147 116.0(6) .
C159 C160 C155 119.9(6) .
C147 C160 C155 112.1(6) .
C104 C161 Si2 121.1(4) .
C163 C162 Si2 116.1(4) .
C164 C163 C162 113.0(5) .
C163 C164 C165 114.4(5) .
C166 C165 C164 111.8(7) .
C165 C166 C167 110.1(7) .
C203 C202 C214 107.6(12) .
C202 C203 C216 108.3(12) .
C206 C205 C220 111.1(12) .
C205 C206 C222 105.2(13) .
C209 C208 C226 106.0(12) .
C210 C209 C208 105.8(11) .
C211 C210 C209 116.1(13) .
C211 C210 C227 118.4(15) .
C209 C210 C227 112.0(14) .
C210 C211 C212 123.2(13) .
C210 C211 C229 119.7(15) .
C212 C211 C229 105.8(13) .
C201 C212 C213 119.2(15) .
C201 C212 C211 117.2(14) .
C213 C212 C211 109.6(13) .
C214 C213 C212 124.2(15) .
C214 C213 C230 115.4(14) .
C212 C213 C230 109.3(14) .
C213 C214 C215 124.2(15) .
C213 C214 C202 116.5(15) .
C215 C214 C202 107.5(14) .
C231 C215 C214 119.3(15) .
C231 C215 C216 119.3(15) .
C214 C215 C216 111.6(13) .
C217 C216 C215 127.2(15) .
C217 C216 C203 115.8(15) .
C215 C216 C203 104.9(13) .
C216 C217 C218 125.7(15) .
C216 C217 C232 113.1(15) .
C218 C217 C232 106.7(12) .
C204 C218 C217 119.1(14) .
C204 C218 C219 117.1(13) .
C217 C218 C219 111.7(13) .
C220 C219 C218 122.1(15) .
C220 C219 C233 119.8(14) .
C218 C219 C233 107.2(13) .
C219 C220 C221 124.0(14) .
C219 C220 C205 120.9(15) .
C221 C220 C205 100.7(12) .
C234 C221 C222 121.6(15) .
C234 C221 C220 115.8(14) .
C222 C221 C220 110.1(13) .
C223 C222 C221 120.2(16) .
C223 C222 C206 113.4(15) .
C221 C222 C206 112.8(14) .
C222 C223 C224 125.5(15) .
C222 C223 C235 121.7(16) .
C224 C223 C235 103.9(13) .
C207 C224 C225 117.5(15) .
C207 C224 C223 119.6(15) .
C225 C224 C223 111.1(13) .
C226 C225 C224 125.5(16) .
C226 C225 C236 116.3(14) .
C224 C225 C236 108.1(14) .
C225 C226 C227 123.8(15) .
C225 C226 C208 112.1(15) .
C227 C226 C208 109.5(13) .
C228 C227 C226 121.2(16) .
C228 C227 C210 121.7(15) .
C226 C227 C210 106.4(14) .
C230 C229 C211 111.2(13) .
C229 C230 C213 104.0(13) .
C233 C232 C217 106.0(11) .
C219 C233 C232 108.5(12) .
C236 C235 C223 110.3(13) .
C235 C236 C225 106.4(14) .
S2 C301 S1 178.0(6) .
S3 C302 S3 180.0000(10) 2_667
C307 C303 S8 123(3) .
C307 C303 S9 116(2) .
S8 C303 S9 9.4(9) .
C307 C303 C306 43.5(19) .
S8 C303 C306 165(2) .
S9 C303 C306 159.4(16) .
C307 C303 S6 29.5(17) .
S8 C303 S6 151.2(19) .
S9 C303 S6 145.4(12) .
C306 C303 S6 14.2(6) .
S6 C306 C307 95(2) .
S6 C306 S7 12.2(13) .
C307 C306 S7 93.5(15) .
S6 C306 C303 126(2) .
C307 C306 C303 31.3(12) .
S7 C306 C303 124.7(13) .
C303 C307 C306 105(3) .
C303 C307 S6 132(3) .
C306 C307 S6 27.1(9) .
C303 C307 S8 30.4(16) .
C306 C307 S8 135.3(19) .
S6 C307 S8 161.4(15) .
C303 C307 S7 154(2) .
C306 C307 S7 49.6(12) .
S6 C307 S7 23.6(5) .
S8 C307 S7 174.9(12) .
C303 C307 S9 41.1(18) .
C306 C307 S9 146.3(18) .
S6 C307 S9 173.0(13) .
S8 C307 S9 11.6(5) .
S7 C307 S9 163.3(10) .
C72 O2 C73 116.8(5) .
C69 Si1 C68 110.4(3) .
C69 Si1 C62 110.1(3) .
C68 Si1 C62 110.6(3) .
C69 Si1 C61 112.1(3) .
C68 Si1 C61 102.7(3) .
C62 Si1 C61 110.8(3) .
C169 Si2 C168 107.6(3) .
C169 Si2 C162 110.2(3) .
C168 Si2 C162 111.5(3) .
C169 Si2 C161 105.4(3) .
C168 Si2 C161 112.5(3) .
C162 Si2 C161 109.4(3) .
C306 S6 S7 159(2) .
C306 S6 C307 57.7(17) .
S7 S6 C307 117.4(12) .
C306 S6 C303 39.5(18) .
S7 S6 C303 135.0(11) .
C307 S6 C303 18.4(10) .
S6 S7 C306 8.7(9) .
S6 S7 C307 38.9(9) .
C306 S7 C307 36.9(7) .
S9 S8 C303 153(3) .
S9 S8 C307 131.3(19) .
C303 S8 C307 27.0(14) .
S8 S9 C303 17.2(17) .
S8 S9 C307 37.1(15) .
C303 S9 C307 22.9(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C2 . 1.516(7)
C1 C6 . 1.535(7)
C1 C9 . 1.538(7)
C1 C101 . 1.599(7)
C2 C3 . 1.354(7)
C2 C12 . 1.478(7)
C3 C4 . 1.491(7)
C3 C14 . 1.514(7)
C4 C17 . 1.547(7)
C4 C61 . 1.552(7)
C4 C5 . 1.561(7)
C5 C6 . 1.379(7)
C5 C19 . 1.440(7)
C6 C7 . 1.443(7)
C7 C21 . 1.371(7)
C7 C8 . 1.467(7)
C8 C24 . 1.421(7)
C8 C9 . 1.429(7)
C9 C10 . 1.364(7)
C10 C26 . 1.432(7)
C10 C11 . 1.454(7)
C11 C12 . 1.377(7)
C11 C28 . 1.439(7)
C12 C13 . 1.437(7)
C13 C30 . 1.364(7)
C13 C14 . 1.517(7)
C14 C71 . 1.567(7)
C14 C15 . 1.581(7)
C15 C16 . 1.502(7)
C15 C32 . 1.522(8)
C15 C70 . 1.526(7)
C16 C17 . 1.388(7)
C16 C34 . 1.420(7)
C17 C18 . 1.429(7)
C18 C36 . 1.388(7)
C18 C19 . 1.445(7)
C19 C20 . 1.388(7)
C20 C38 . 1.435(7)
C20 C21 . 1.447(7)
C21 C22 . 1.431(7)
C22 C23 . 1.395(7)
C22 C39 . 1.437(7)
C23 C24 . 1.439(7)
C23 C42 . 1.439(8)
C24 C25 . 1.427(8)
C25 C26 . 1.418(7)
C25 C43 . 1.443(7)
C26 C27 . 1.435(7)
C27 C45 . 1.399(7)
C27 C28 . 1.467(7)
C28 C29 . 1.383(7)
C29 C30 . 1.439(7)
C29 C47 . 1.461(7)
C30 C31 . 1.496(7)
C31 C32 . 1.390(8)
C31 C48 . 1.433(7)
C32 C33 . 1.423(7)
C33 C50 . 1.420(8)
C33 C34 . 1.441(8)
C34 C35 . 1.414(8)
C35 C36 . 1.430(7)
C35 C52 . 1.444(7)
C36 C37 . 1.471(7)
C37 C38 . 1.382(7)
C37 C53 . 1.473(8)
C38 C39 . 1.454(8)
C39 C40 . 1.403(8)
C40 C41 . 1.431(8)
C40 C54 . 1.440(8)
C41 C42 . 1.392(7)
C41 C56 . 1.446(8)
C42 C43 . 1.448(8)
C43 C44 . 1.383(8)
C44 C57 . 1.437(7)
C44 C45 . 1.453(8)
C45 C46 . 1.448(7)
C46 C47 . 1.398(7)
C46 C58 . 1.442(7)
C47 C48 . 1.430(7)
C48 C49 . 1.388(8)
C49 C50 . 1.449(8)
C49 C59 . 1.455(8)
C50 C51 . 1.421(8)
C51 C52 . 1.400(8)
C51 C60 . 1.449(7)
C52 C53 . 1.453(8)
C53 C54 . 1.389(8)
C54 C55 . 1.436(8)
C55 C60 . 1.393(8)
C55 C56 . 1.441(7)
C56 C57 . 1.407(8)
C57 C58 . 1.447(8)
C58 C59 . 1.385(7)
C59 C60 . 1.447(8)
C61 Si1 . 1.880(6)
C62 C63 . 1.503(8)
C62 Si1 . 1.873(6)
C63 C64 . 1.518(8)
C64 C65 . 1.476(9)
C65 C66 . 1.515(9)
C66 C67 . 1.571(12)
C68 Si1 . 1.847(6)
C69 Si1 . 1.842(6)
C70 C71 . 1.329(7)
C70 C72 . 1.480(8)
C71 C75 . 1.474(7)
C72 O1 . 1.200(6)
C72 O2 . 1.340(7)
C73 O2 . 1.445(7)
C73 C74 . 1.490(9)
C75 C80 . 1.390(8)
C75 C76 . 1.402(7)
C76 C77 . 1.372(8)
C77 C78 . 1.364(8)
C78 C79 . 1.405(8)
C79 C80 . 1.363(8)
C101 C106 . 1.513(7)
C101 C102 . 1.525(7)
C101 C107 . 1.542(7)
C102 C103 . 1.348(7)
C102 C108 . 1.463(8)
C103 C109 . 1.460(7)
C103 C104 . 1.523(7)
C104 C110 . 1.530(8)
C104 C105 . 1.540(7)
C104 C161 . 1.547(7)
C105 C106 . 1.379(7)
C105 C111 . 1.435(7)
C106 C112 . 1.431(8)
C107 C116 . 1.285(11)
C107 C115 . 1.513(17)
C108 C117 . 1.228(11)
C108 C118 . 1.662(14)
C109 C119 . 1.291(12)
C109 C118 . 1.464(14)
C110 C120 . 1.216(12)
C110 C121 . 1.644(17)
C111 C113 . 1.390(13)
C111 C121 . 1.550(16)
C112 C114 . 1.268(11)
C112 C115 . 1.625(17)
C113 C124 . 1.41(2)
C113 C114 . 1.452(16)
C114 C126 . 1.480(16)
C115 C128 . 1.442(18)
C116 C130 . 1.426(17)
C116 C117 . 1.501(15)
C117 C132 . 1.448(16)
C118 C134 . 1.377(16)
C119 C136 . 1.429(19)
C119 C120 . 1.511(17)
C120 C138 . 1.414(17)
C121 C122 . 1.372(17)
C122 C139 . 1.400(18)
C122 C123 . 1.488(16)
C123 C124 . 1.394(19)
C123 C141 . 1.469(15)
C124 C125 . 1.440(18)
C125 C143 . 1.342(17)
C125 C126 . 1.502(18)
C126 C127 . 1.33(2)
C127 C145 . 1.409(18)
C127 C128 . 1.433(18)
C128 C129 . 1.47(2)
C129 C130 . 1.42(2)
C129 C146 . 1.419(17)
C130 C131 . 1.433(18)
C131 C148 . 1.396(16)
C131 C132 . 1.471(18)
C132 C133 . 1.41(2)
C133 C150 . 1.433(18)
C133 C134 . 1.429(18)
C134 C135 . 1.461(18)
C135 C151 . 1.404(17)
C135 C136 . 1.45(2)
C136 C137 . 1.425(19)
C137 C153 . 1.434(19)
C137 C138 . 1.53(2)
C138 C139 . 1.40(2)
C139 C140 . 1.412(19)
C140 C154 . 1.263(13)
C140 C141 . 1.515(17)
C141 C142 . 1.193(12)
C142 C158 . 1.448(8)
C142 C143 . 1.644(16)
C143 C144 . 1.476(15)
C144 C145 . 1.319(12)
C144 C159 . 1.450(8)
C145 C146 . 1.512(17)
C146 C147 . 1.256(12)
C147 C160 . 1.429(8)
C147 C148 . 1.602(16)
C148 C149 . 1.568(15)
C149 C150 . 1.286(12)
C149 C155 . 1.452(8)
C150 C151 . 1.509(17)
C151 C152 . 1.248(12)
C152 C156 . 1.451(8)
C152 C153 . 1.657(17)
C153 C154 . 1.450(16)
C154 C157 . 1.424(8)
C155 C156 . 1.419(8)
C155 C160 . 1.438(8)
C156 C157 . 1.436(8)
C157 C158 . 1.416(8)
C158 C159 . 1.432(8)
C159 C160 . 1.408(8)
C161 Si2 . 1.892(6)
C162 C163 . 1.527(8)
C162 Si2 . 1.879(6)
C163 C164 . 1.476(7)
C164 C165 . 1.550(9)
C165 C166 . 1.477(9)
C166 C167 . 1.562(9)
C168 Si2 . 1.855(6)
C169 Si2 . 1.856(6)
C201 C212 . 1.303(19)
C202 C203 . 1.38(2)
C202 C214 . 1.531(19)
C203 C216 . 1.56(2)
C204 C218 . 1.354(17)
C205 C206 . 1.447(19)
C205 C220 . 1.567(19)
C206 C222 . 1.47(2)
C207 C224 . 1.319(19)
C208 C209 . 1.472(19)
C208 C226 . 1.532(18)
C209 C210 . 1.453(19)
C210 C211 . 1.40(2)
C210 C227 . 1.46(2)
C211 C212 . 1.44(2)
C211 C229 . 1.475(18)
C212 C213 . 1.44(2)
C213 C214 . 1.40(2)
C213 C230 . 1.49(2)
C214 C215 . 1.40(2)
C215 C231 . 1.351(18)
C215 C216 . 1.43(2)
C216 C217 . 1.33(2)
C217 C218 . 1.40(2)
C217 C232 . 1.549(18)
C218 C219 . 1.444(19)
C219 C220 . 1.31(2)
C219 C233 . 1.480(19)
C220 C221 . 1.54(2)
C221 C234 . 1.348(18)
C221 C222 . 1.38(2)
C222 C223 . 1.36(2)
C223 C224 . 1.44(2)
C223 C235 . 1.493(19)
C224 C225 . 1.42(2)
C225 C226 . 1.37(2)
C225 C236 . 1.47(2)
C226 C227 . 1.41(2)
C227 C228 . 1.335(19)
C229 C230 . 1.46(2)
C232 C233 . 1.458(18)
C235 C236 . 1.42(2)
C301 S2 . 1.497(7)
C301 S1 . 1.497(7)
C302 S3 . 1.529(2)
C302 S3 2_667 1.529(2)
C303 C307 . 0.85(2)
C303 S8 . 0.943(19)
C303 S9 . 1.43(2)
C303 C306 . 1.57(3)
C303 S6 . 1.99(2)
C306 S6 . 0.604(16)
C306 C307 . 1.118(18)
C306 S7 . 1.421(18)
C307 S6 . 1.318(16)
C307 S8 . 1.569(17)
C307 S7 . 1.861(18)
C307 S9 . 1.954(17)
S6 S7 . 0.840(10)
S8 S9 . 0.523(12)
