#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:46:32 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178977 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/00/4120074.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_4120074
loop_
_publ_author_name
'Brian D. Rekken'
'Thomas M. Brown'
'James C. Fettinger'
'Felicitas Lips'
'Heikki M. Tuononen'
'Rolfe H. Herber'
'Philip P. Power'
_publ_section_title
;
 Dispersion Forces and Counterintuitive Steric Effects in Main Group
 Molecules: Heavier Group 14 (Si-Pb) Dichalcogenolate Carbene Analogues
 with Sub-90° Interligand Bond Angles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10134
_journal_page_last               10148
_journal_paper_doi               10.1021/ja403802a
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         '2(C72 H98 S2 Si1)'
_chemical_formula_sum            'C144 H196 S4 Si2'
_chemical_formula_weight         2111.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.830(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.2117(18)
_cell_length_b                   18.3555(13)
_cell_length_c                   41.770(4)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      68.67
_cell_measurement_theta_min      4.01
_cell_volume                     19236(3)
_computing_cell_refinement       'SAINT (8.27b) (Bruker, 2012)'
_computing_data_collection       'Apex2 (2012.2-0) (Bruker, 2012)'
_computing_data_reduction        'SAINT (8.27b) (Bruker, 2012)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Duo APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            66921
_diffrn_reflns_theta_full        68.67
_diffrn_reflns_theta_max         68.67
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  0.7173
_exptl_absorpt_correction_T_min  0.5770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       block
_exptl_crystal_F_000             9216
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.864
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.420
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         17477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.420
_refine_ls_R_factor_all          0.2850
_refine_ls_R_factor_gt           0.2423
_refine_ls_shift/su_max          0.451
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5481
_refine_ls_wR_factor_ref         0.5918
_reflns_number_gt                11748
_reflns_number_total             17477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja403802a_si_017.cif
_cod_data_source_block           bdr219b
_cod_database_code               4120074
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2012-6
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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 0.64109(9) 1.00047(14) 0.17315(9) 0.0636(8) Uani 1 1 d .
S2 S 0.57902(10) 0.93010(13) 0.15027(6) 0.0504(6) Uani 1 1 d .
Si1A Si 0.5250(5) 0.9911(8) 0.1572(5) 0.119(5) Uani 0.35 1 d P
S2A S 0.5715(6) 0.9070(7) 0.1636(5) 0.073(4) Uani 0.22 1 d P
Si2 Si 0.6983(2) 0.9812(3) 0.4973(2) 0.137(3) Uani 0.88 1 d P
Si2B Si 0.7658(11) 0.9846(9) 0.5288(5) 0.064(6) Uani 0.12 1 d P
S1 S 0.58077(9) 1.06748(11) 0.18064(6) 0.0527(6) Uani 1 1 d .
C200 C 0.5049(3) 0.8984(5) 0.0450(2) 0.0472(18) Uani 1 1 d .
C1 C 0.7649(12) 0.9756(10) 0.0997(6) 0.178(12) Uani 1 1 d .
C2 C 0.7656(8) 1.0409(9) 0.1039(8) 0.174(12) Uani 1 1 d .
C3 C 0.7304(5) 1.0836(7) 0.1238(6) 0.130(9) Uani 1 1 d .
C4 C 0.7506(5) 1.1106(7) 0.1565(4) 0.086(4) Uani 1 1 d .
C5 C 0.7166(4) 1.1462(5) 0.1708(4) 0.076(4) Uani 1 1 d .
C6 C 0.6632(3) 1.1592(5) 0.1521(3) 0.053(2) Uani 1 1 d .
C7 C 0.6273(3) 1.2000(5) 0.1684(2) 0.0490(19) Uani 1 1 d .
C8 C 0.5904(3) 1.1637(4) 0.1825(2) 0.0428(17) Uani 1 1 d .
C9 C 0.5951(3) 0.8369(5) 0.15185(19) 0.0454(18) Uani 1 1 d .
C10 C 0.6320(3) 0.8038(4) 0.1799(2) 0.0469(18) Uani 1 1 d .
C11 C 0.6614(3) 0.8474(4) 0.21007(19) 0.0435(17) Uani 1 1 d .
C12 C 0.6321(3) 0.8717(4) 0.2318(2) 0.0458(18) Uani 1 1 d .
C13 C 0.6593(3) 0.9109(5) 0.2606(2) 0.053(2) Uani 1 1 d .
C14 C 0.7130(4) 0.9279(5) 0.2675(2) 0.056(2) Uani 1 1 d .
C15 C 0.7402(5) 0.9689(6) 0.2992(3) 0.075(3) Uani 1 1 d .
C17 C 0.7613(15) 0.9236(11) 0.3277(4) 0.222(17) Uani 1 1 d .
C18 C 0.853(5) 1.039(5) 0.345(4) 0.87(14) Uani 1 1 d .
C19 C 0.7150(3) 0.8627(5) 0.2165(2) 0.0496(19) Uani 1 1 d .
C20 C 0.7409(3) 0.9022(5) 0.2457(2) 0.054(2) Uani 1 1 d .
C21 C 0.7473(4) 0.8352(6) 0.1935(3) 0.063(2) Uani 1 1 d .
C22 C 0.7868(5) 0.7776(7) 0.2108(4) 0.088(4) Uani 1 1 d .
C23 C 0.7761(5) 0.9023(7) 0.1824(3) 0.077(3) Uani 1 1 d .
C24 C 0.6400(4) 0.7292(5) 0.1790(2) 0.058(2) Uani 1 1 d .
C25 C 0.6118(4) 0.6871(5) 0.1508(3) 0.064(3) Uani 1 1 d .
C26 C 0.5753(4) 0.7197(5) 0.1255(2) 0.056(2) Uani 1 1 d .
C27 C 0.5661(3) 0.7945(5) 0.1254(2) 0.0502(19) Uani 1 1 d .
C28 C 0.5262(3) 0.8310(4) 0.0969(2) 0.0456(18) Uani 1 1 d .
C29 C 0.5412(3) 0.8579(5) 0.0695(2) 0.0494(19) Uani 1 1 d .
C30 C 0.5950(3) 0.8411(5) 0.0655(2) 0.053(2) Uani 1 1 d .
C31 C 0.5932(5) 0.7738(10) 0.0432(4) 0.117(7) Uani 1 1 d .
C32 C 0.4552(3) 0.9129(5) 0.04730(19) 0.0468(18) Uani 1 1 d .
C33 C 0.4389(3) 0.8837(5) 0.0745(2) 0.0471(18) Uani 1 1 d .
C34 C 0.4744(3) 0.8427(5) 0.09921(19) 0.0448(17) Uani 1 1 d .
C35 C 0.4549(4) 0.8139(5) 0.1277(2) 0.0514(19) Uani 1 1 d .
C36 C 0.4338(4) 0.8723(6) 0.1460(3) 0.066(3) Uani 1 1 d .
C37 C 0.4145(5) 0.7528(7) 0.1149(3) 0.075(3) Uani 1 1 d .
C38 C 0.4179(3) 0.9600(6) 0.0217(2) 0.052(2) Uani 1 1 d .
C39 C 0.4004(4) 1.0254(7) 0.0382(2) 0.068(3) Uani 1 1 d .
C40 C 0.3691(5) 0.9157(9) 0.0018(3) 0.095(5) Uani 1 1 d .
C42 C 0.6295(3) 1.2748(5) 0.1701(3) 0.058(2) Uani 1 1 d .
C43 C 0.5963(4) 1.3152(6) 0.1841(3) 0.062(2) Uani 1 1 d .
C44 C 0.5606(3) 1.2789(5) 0.1968(2) 0.051(2) Uani 1 1 d .
C45 C 0.5581(3) 1.2029(4) 0.19695(19) 0.0418(16) Uani 1 1 d .
C46 C 0.5200(3) 1.1643(4) 0.2115(2) 0.0410(16) Uani 1 1 d .
C47 C 0.4694(3) 1.1432(4) 0.1921(2) 0.0440(17) Uani 1 1 d .
C48 C 0.4491(3) 1.1619(5) 0.1550(2) 0.053(2) Uani 1 1 d .
C49 C 0.4347(7) 1.0906(8) 0.1339(3) 0.105(5) Uani 1 1 d .
C50 C 0.3988(4) 1.2073(6) 0.1473(3) 0.068(3) Uani 1 1 d .
C51 C 0.4354(3) 1.1058(5) 0.2078(2) 0.053(2) Uani 1 1 d .
C52 C 0.4523(4) 1.0875(5) 0.2416(2) 0.055(2) Uani 1 1 d .
C53 C 0.5019(4) 1.1064(5) 0.2597(2) 0.053(2) Uani 1 1 d .
C54 C 0.5371(3) 1.1457(5) 0.2455(2) 0.0480(18) Uani 1 1 d .
C55 C 0.5898(4) 1.1661(5) 0.2686(2) 0.055(2) Uani 1 1 d .
C56 C 0.6225(6) 1.1015(9) 0.2876(5) 0.117(6) Uani 1 1 d .
C57 C 0.5855(4) 1.2256(8) 0.2923(3) 0.084(4) Uani 1 1 d .
C58 C 0.4130(4) 1.0480(6) 0.2566(3) 0.070(3) Uani 1 1 d .
C59 C 0.4039(7) 0.9704(8) 0.2405(7) 0.145(9) Uani 1 1 d .
C60 C 0.4282(9) 1.0510(11) 0.2938(5) 0.144(8) Uani 1 1 d .
C61 C 0.7825(7) 1.0929(11) 0.0810(6) 0.142(8) Uani 1 1 d .
C62 C 0.6766(5) 1.0970(7) 0.1038(4) 0.089(4) Uani 1 1 d .
C63 C 0.6423(4) 1.1353(5) 0.1186(3) 0.063(3) Uani 1 1 d .
C64 C 0.5880(4) 1.1549(5) 0.0986(3) 0.059(2) Uani 1 1 d .
C65 C 0.5910(5) 1.2212(6) 0.0758(4) 0.088(4) Uani 1 1 d .
C66 C 0.5577(5) 1.0932(7) 0.0763(3) 0.081(3) Uani 1 1 d .
C67 C 0.7382(5) 1.1734(7) 0.2062(4) 0.092(4) Uani 1 1 d .
C68 C 0.753(2) 1.1142(12) 0.2298(9) 0.40(4) Uani 1 1 d .
C69 C 0.7730(15) 1.2328(18) 0.2114(9) 0.29(2) Uani 1 1 d .
C70 C 0.5743(3) 0.8482(5) 0.2277(2) 0.0476(19) Uani 1 1 d .
C71 C 0.5716(3) 0.7838(5) 0.2478(3) 0.063(3) Uani 1 1 d .
C72 C 0.5405(3) 0.9107(5) 0.2341(3) 0.057(2) Uani 1 1 d .
C73 C 0.9303(5) 1.0162(8) 0.6280(3) 0.082(3) Uani 1 1 d .
C74 C 0.9024(4) 0.9529(6) 0.6396(2) 0.066(3) Uani 1 1 d .
C75 C 0.8717(4) 0.9040(6) 0.6108(3) 0.067(3) Uani 1 1 d .
C76 C 0.8952(3) 0.8781(6) 0.5872(2) 0.065(3) Uani 1 1 d .
C77 C 0.8676(4) 0.8355(6) 0.5607(3) 0.078(4) Uani 1 1 d .
C78 C 0.8154(4) 0.8157(6) 0.5572(4) 0.091(5) Uani 1 1 d .
C79 C 0.7813(5) 0.7741(6) 0.5282(4) 0.114(7) Uani 1 1 d .
C80 C 0.7500 0.8125(7) 0.5000 0.103(8) Uani 1 2 d S
C81 C 0.7929(4) 0.8383(8) 0.5790(6) 0.143(9) Uani 1 1 d .
C82 C 0.8207(4) 0.8830(8) 0.6083(5) 0.108(6) Uani 1 1 d .
C83 C 0.9431(9) 0.9096(9) 0.6645(3) 0.142(9) Uani 1 1 d .
C84 C 0.8952(6) 0.8073(6) 0.5359(3) 0.087(4) Uani 1 1 d .
C85 C 0.9337(7) 0.7477(10) 0.5512(4) 0.119(6) Uani 1 1 d .
C86 C 0.9215(8) 0.8628(9) 0.5240(4) 0.116(6) Uani 1 1 d .
C87 C 0.7827(9) 0.7015(8) 0.5268(5) 0.185(13) Uani 1 1 d .
C88 C 0.7643(14) 0.6664(11) 0.4905(9) 0.191(15) Uani 1 1 d .
C89 C 0.7361(5) 0.8101(13) 0.5840(7) 0.158(9) Uani 1 1 d .
C90 C 0.7004(6) 0.8820(15) 0.5814(11) 0.26(2) Uani 1 1 d .
C91 C 0.7404(6) 0.7535(12) 0.6093(8) 0.174(12) Uani 1 1 d .
C92 C 0.9370(13) 0.9666(10) 0.4300(9) 0.226(16) Uani 1 1 d .
C93 C 0.9193(6) 1.0320(8) 0.4172(4) 0.098(5) Uani 1 1 d .
C94 C 0.8831(4) 1.0733(7) 0.4339(4) 0.085(4) Uani 1 1 d .
C95 C 0.9024(4) 1.0941(6) 0.4673(3) 0.068(3) Uani 1 1 d .
C96 C 0.8699(4) 1.1333(6) 0.4827(3) 0.076(3) Uani 1 1 d .
C97 C 0.8174(4) 1.1472(5) 0.4663(4) 0.095(5) Uani 1 1 d .
C98 C 0.7820(4) 1.1869(5) 0.4832(4) 0.100(6) Uani 1 1 d .
C99 C 0.7500 1.1499(6) 0.5000 0.109(9) Uani 1 2 d S
C100 C 0.9318(8) 1.0732(12) 0.3930(7) 0.165(11) Uani 1 1 d .
C101 C 0.8308(4) 1.0919(7) 0.4154(4) 0.105(6) Uani 1 1 d .
C102 C 0.7978(4) 1.1286(6) 0.4310(4) 0.096(5) Uani 1 1 d .
C103 C 0.8938(5) 1.1544(6) 0.5194(4) 0.086(4) Uani 1 1 d .
C104 C 0.9202(15) 1.0894(11) 0.5434(6) 0.202(14) Uani 1 1 d .
C106 C 0.9394(4) 1.2070(6) 0.5225(3) 0.067(3) Uani 1 1 d .
C107 C 0.7804(5) 1.2615(5) 0.4829(4) 0.095(5) Uani 1 1 d .
C108 C 0.7500 1.2989(7) 0.5000 0.102(8) Uani 1 2 d S
C109 C 0.7409(4) 1.1515(8) 0.4085(6) 0.126(8) Uani 1 1 d .
C110 C 0.7455(5) 1.2104(11) 0.3847(7) 0.155(10) Uani 1 1 d .
C111 C 0.7104(6) 1.0871(11) 0.3911(8) 0.201(14) Uani 1 1 d .
S3 S 0.7480(2) 1.0530(2) 0.51463(12) 0.1127(15) Uani 1 1 d .
S4 S 0.73551(17) 0.9075(2) 0.49110(12) 0.1205(18) Uani 1 1 d .
C41 C 0.6249(7) 0.9059(11) 0.0591(8) 0.184(12) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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
S2 Si1 S1 84.80(12) . .
S2 Si1 S2A 17.2(4) . .
S1 Si1 S2A 83.0(4) . .
S2A S2 C9 62.9(11) . .
S2A S2 Si1A 81.8(13) . .
C9 S2 Si1A 138.8(6) . .
S2A S2 Si1 109.8(13) . .
C9 S2 Si1 116.1(3) . .
Si1A S2 Si1 94.8(4) . .
S1 Si1A S2 90.9(6) . .
S1 Si1A S2A 98.3(7) . .
S2 Si1A S2A 23.2(5) . .
S2 S2A C9 91.1(14) . .
S2 S2A Si1A 75.0(13) . .
C9 S2A Si1A 154.2(14) . .
S2 S2A Si1 53.0(9) . .
C9 S2A Si1 106.5(8) . .
Si1A S2A Si1 82.7(6) . .
Si2B Si2 S4 58.1(7) 2_656 .
Si2B Si2 S3 75.9(8) 2_656 .
S4 Si2 S3 104.5(4) . .
Si2B Si2 Si2B 81.8(11) 2_656 .
S4 Si2 Si2B 70.9(7) . .
S3 Si2 Si2B 44.4(6) . .
Si2B Si2 S3 42.2(7) 2_656 2_656
S4 Si2 S3 90.5(4) . 2_656
S3 Si2 S3 36.5(3) . 2_656
Si2B Si2 S3 65.3(7) . 2_656
Si2B Si2 S4 65.8(7) 2_656 2_656
S4 Si2 S4 23.8(2) . 2_656
S3 Si2 S4 85.8(3) . 2_656
Si2B Si2 S4 47.5(6) . 2_656
S3 Si2 S4 84.0(3) 2_656 2_656
Si2B Si2 Si2 44.4(9) 2_656 2_656
S4 Si2 Si2 53.6(2) . 2_656
S3 Si2 Si2 51.6(2) . 2_656
Si2B Si2 Si2 37.5(8) . 2_656
S3 Si2 Si2 43.9(2) 2_656 2_656
S4 Si2 Si2 40.55(19) 2_656 2_656
S3 Si2B S4 127.0(14) . 2_656
S3 Si2B Si2 86.5(12) . 2_656
S4 Si2B Si2 63.9(9) 2_656 2_656
S3 Si2B Si2 66.7(10) . .
S4 Si2B Si2 74.8(8) 2_656 .
Si2 Si2B Si2 98.1(11) 2_656 .
S3 Si2B S4 106.2(12) . .
S4 Si2B S4 24.0(3) 2_656 .
Si2 Si2B S4 68.9(8) 2_656 .
Si2 Si2B S4 51.3(6) . .
S3 Si2B S3 33.9(6) . 2_656
S4 Si2B S3 95.9(10) 2_656 2_656
Si2 Si2B S3 56.6(7) 2_656 2_656
Si2 Si2B S3 62.2(7) . 2_656
S4 Si2B S3 80.0(8) . 2_656
S3 Si2B Si2B 65.6(8) . 2_656
S4 Si2B Si2B 61.5(8) 2_656 2_656
Si2 Si2B Si2B 53.7(11) 2_656 2_656
Si2 Si2B Si2B 44.5(10) . 2_656
S4 Si2B Si2B 43.3(6) . 2_656
S3 Si2B Si2B 36.6(5) 2_656 2_656
C8 S1 Si1A 140.2(5) . .
C8 S1 Si1 118.9(3) . .
Si1A S1 Si1 89.5(4) . .
C32 C200 C29 121.0(8) . .
C1 C2 C3 124.6(15) . .
C1 C2 C61 122.1(19) . .
C3 C2 C61 109.7(13) . .
C4 C3 C62 122.3(12) . .
C4 C3 C2 124.2(16) . .
C62 C3 C2 113(2) . .
C5 C4 C3 118.8(12) . .
C4 C5 C6 120.2(13) . .
C4 C5 C67 118.6(12) . .
C6 C5 C67 121.2(10) . .
C5 C6 C63 122.1(9) . .
C5 C6 C7 118.8(10) . .
C63 C6 C7 119.0(8) . .
C42 C7 C8 117.7(7) . .
C42 C7 C6 119.8(7) . .
C8 C7 C6 122.5(7) . .
C45 C8 C7 120.8(7) . .
C45 C8 S1 116.0(6) . .
C7 C8 S1 123.2(6) . .
C27 C9 C10 120.2(8) . .
C27 C9 S2A 122.5(9) . .
C10 C9 S2A 109.1(9) . .
C27 C9 S2 116.6(6) . .
C10 C9 S2 123.0(6) . .
S2A C9 S2 26.0(6) . .
C24 C10 C9 118.0(7) . .
C24 C10 C11 120.4(7) . .
C9 C10 C11 121.6(7) . .
C19 C11 C12 121.3(7) . .
C19 C11 C10 121.1(8) . .
C12 C11 C10 117.6(7) . .
C11 C12 C13 118.3(7) . .
C11 C12 C70 122.6(7) . .
C13 C12 C70 118.5(8) . .
C14 C13 C12 121.6(9) . .
C13 C14 C20 118.6(8) . .
C13 C14 C15 119.1(10) . .
C20 C14 C15 122.2(9) . .
C17 C15 C14 114.4(12) . .
C17 C15 C18 71(2) . .
C14 C15 C18 145.5(16) . .
C20 C19 C11 118.8(8) . .
C20 C19 C21 119.5(8) . .
C11 C19 C21 121.7(8) . .
C19 C20 C14 121.4(8) . .
C22 C21 C19 111.0(9) . .
C22 C21 C23 111.4(9) . .
C19 C21 C23 108.9(8) . .
C10 C24 C25 120.9(8) . .
C26 C25 C24 119.3(8) . .
C25 C26 C27 121.6(8) . .
C9 C27 C26 119.8(8) . .
C9 C27 C28 118.6(8) . .
C26 C27 C28 121.6(7) . .
C29 C28 C34 120.5(8) . .
C29 C28 C27 120.7(7) . .
C34 C28 C27 118.6(8) . .
C200 C29 C28 119.7(7) . .
C200 C29 C30 119.4(8) . .
C28 C29 C30 120.8(8) . .
C29 C30 C31 111.5(8) . .
C29 C30 C41 114.6(9) . .
C31 C30 C41 117.2(14) . .
C200 C32 C33 119.7(8) . .
C200 C32 C38 120.1(8) . .
C33 C32 C38 120.1(7) . .
C34 C33 C32 120.2(7) . .
C33 C34 C28 118.8(8) . .
C33 C34 C35 117.7(7) . .
C28 C34 C35 123.5(7) . .
C34 C35 C37 109.7(7) . .
C34 C35 C36 114.0(8) . .
C37 C35 C36 112.3(9) . .
C39 C38 C32 110.5(7) . .
C39 C38 C40 110.4(10) . .
C32 C38 C40 110.5(9) . .
C7 C42 C43 122.2(8) . .
C44 C43 C42 118.7(9) . .
C43 C44 C45 121.6(8) . .
C8 C45 C44 118.9(7) . .
C8 C45 C46 120.1(7) . .
C44 C45 C46 121.0(7) . .
C47 C46 C54 119.4(7) . .
C47 C46 C45 122.1(7) . .
C54 C46 C45 118.4(7) . .
C46 C47 C51 118.9(8) . .
C46 C47 C48 121.4(7) . .
C51 C47 C48 119.6(7) . .
C50 C48 C47 111.4(7) . .
C50 C48 C49 106.7(9) . .
C47 C48 C49 109.9(9) . .
C52 C51 C47 121.6(8) . .
C51 C52 C53 118.5(9) . .
C51 C52 C58 118.4(9) . .
C53 C52 C58 123.0(9) . .
C52 C53 C54 122.1(9) . .
C46 C54 C53 119.3(8) . .
C46 C54 C55 124.0(8) . .
C53 C54 C55 116.7(8) . .
C57 C55 C54 112.2(8) . .
C57 C55 C56 110.9(11) . .
C54 C55 C56 114.5(9) . .
C60 C58 C52 113.6(11) . .
C60 C58 C59 116.5(15) . .
C52 C58 C59 106.8(10) . .
C63 C62 C3 118.3(15) . .
C62 C63 C6 118.1(10) . .
C62 C63 C64 120.6(12) . .
C6 C63 C64 121.2(8) . .
C63 C64 C65 109.0(8) . .
C63 C64 C66 114.2(9) . .
C65 C64 C66 108.3(10) . .
C69 C67 C68 116(3) . .
C69 C67 C5 117(2) . .
C68 C67 C5 111.8(15) . .
C71 C70 C72 112.6(8) . .
C71 C70 C12 111.9(7) . .
C72 C70 C12 112.0(7) . .
C83 C74 C73 108.4(11) . .
C83 C74 C75 110.1(10) . .
C73 C74 C75 112.8(9) . .
C82 C75 C76 118.3(10) . .
C82 C75 C74 120.4(10) . .
C76 C75 C74 121.4(9) . .
C77 C76 C75 121.9(10) . .
C78 C77 C76 120.5(11) . .
C78 C77 C84 119.5(10) . .
C76 C77 C84 120.0(10) . .
C81 C78 C77 118.9(11) . .
C81 C78 C79 116.7(13) . .
C77 C78 C79 124.2(14) . .
C87 C79 C80 118.5(10) . .
C87 C79 C78 122.0(9) . .
C80 C79 C78 119.3(10) . .
C79 C80 C79 120.3(13) . 2_656
C79 C80 S4 105.9(6) . 2_656
C79 C80 S4 133.7(7) 2_656 2_656
C79 C80 S4 133.7(7) . .
C79 C80 S4 105.9(6) 2_656 .
S4 C80 S4 28.8(3) 2_656 .
C78 C81 C82 123.1(12) . .
C78 C81 C89 127.3(15) . .
C82 C81 C89 108.5(19) . .
C75 C82 C81 117.3(13) . .
C86 C84 C85 110.1(16) . .
C86 C84 C77 112.1(10) . .
C85 C84 C77 110.6(11) . .
C79 C87 C88 116.9(14) . 2_656
C79 C87 C88 116.2(16) . .
C88 C87 C88 49(2) 2_656 .
C88 C88 C87 74(3) 2_656 2_656
C88 C88 C87 57(3) 2_656 .
C87 C88 C87 106.6(16) 2_656 .
C91 C89 C90 124(3) . .
C91 C89 C81 115.7(14) . .
C90 C89 C81 105.4(17) . .
C92 C93 C100 131.1(13) . .
C92 C93 C94 116.6(15) . .
C100 C93 C94 111.9(13) . .
C95 C94 C101 119.7(9) . .
C95 C94 C93 120.1(10) . .
C101 C94 C93 120.2(12) . .
C94 C95 C96 120.5(10) . .
C97 C96 C95 121.2(12) . .
C97 C96 C103 121.0(9) . .
C95 C96 C103 117.6(11) . .
C96 C97 C102 118.2(9) . .
C96 C97 C98 121.3(13) . .
C102 C97 C98 120.3(11) . .
C107 C98 C99 117.6(8) . .
C107 C98 C97 120.1(9) . .
C99 C98 C97 122.3(9) . .
C98 C99 C98 122.6(11) 2_656 .
C98 C99 S3 133.6(6) 2_656 2_656
C98 C99 S3 102.5(5) . 2_656
C98 C99 S3 102.5(5) 2_656 .
C98 C99 S3 133.6(6) . .
S3 C99 S3 38.9(3) 2_656 .
C94 C101 C102 119.9(13) . .
C97 C102 C101 120.1(11) . .
C97 C102 C109 122.5(11) . .
C101 C102 C109 117.3(14) . .
C104 C103 C106 103.7(16) . .
C104 C103 C96 114.9(12) . .
C106 C103 C96 109.3(9) . .
C98 C107 C108 120.5(9) . .
C107 C108 C107 121.1(12) 2_656 .
C110 C109 C111 113(2) . .
C110 C109 C102 110.3(11) . .
C111 C109 C102 111.1(13) . .
S3 S3 Si2B 107.3(10) 2_656 .
S3 S3 Si2 82.3(5) 2_656 .
Si2B S3 Si2 68.9(10) . .
S3 S3 C99 70.56(17) 2_656 .
Si2B S3 C99 160.0(12) . .
Si2 S3 C99 128.9(4) . .
S3 S3 Si2 61.2(4) 2_656 2_656
Si2B S3 Si2 51.2(11) . 2_656
Si2 S3 Si2 84.5(4) . 2_656
C99 S3 Si2 115.7(3) . 2_656
S3 S3 Si2B 38.7(6) 2_656 2_656
Si2B S3 Si2B 77.8(12) . 2_656
Si2 S3 Si2B 47.5(8) . 2_656
C99 S3 Si2B 106.9(5) . 2_656
Si2 S3 Si2B 52.6(7) 2_656 2_656
S4 S4 Si2B 108.0(10) 2_656 2_656
S4 S4 Si2 104.8(6) 2_656 .
Si2B S4 Si2 57.9(10) 2_656 .
S4 S4 C80 75.59(14) 2_656 .
Si2B S4 C80 156.2(10) 2_656 .
Si2 S4 C80 145.1(5) . .
S4 S4 Si2B 48.0(8) 2_656 .
Si2B S4 Si2B 75.2(13) 2_656 .
Si2 S4 Si2B 57.8(8) . .
C80 S4 Si2B 119.2(6) . .
S4 S4 Si2 51.3(5) 2_656 2_656
Si2B S4 Si2 57.7(10) 2_656 2_656
Si2 S4 Si2 85.9(4) . 2_656
C80 S4 Si2 117.1(3) . 2_656
Si2B S4 Si2 45.3(8) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 S2 2.081(4) .
Si1 S1 2.097(3) .
Si1 S2A 2.451(13) .
S2 S2A 0.770(16) .
S2 C9 1.758(8) .
S2 Si1A 1.892(14) .
Si1A S1 2.058(12) .
Si1A S2A 1.94(2) .
S2A C9 1.566(16) .
Si2 Si2B 1.63(3) 2_656
Si2 S4 1.730(8) .
Si2 S3 1.848(8) .
Si2 Si2B 1.88(3) .
Si2 S3 2.090(7) 2_656
Si2 S4 2.142(8) 2_656
Si2 Si2 2.655(12) 2_656
Si2B S3 1.41(2) .
Si2B S4 1.636(18) 2_656
Si2B Si2 1.63(3) 2_656
Si2B S4 2.095(18) .
Si2B S3 2.15(2) 2_656
Si2B Si2B 2.30(4) 2_656
S1 C8 1.783(8) .
C200 C32 1.363(11) .
C200 C29 1.393(13) .
C1 C2 1.21(2) .
C2 C3 1.613(19) .
C2 C61 1.51(3) .
C3 C4 1.40(3) .
C3 C62 1.44(2) .
C4 C5 1.376(16) .
C5 C6 1.412(14) .
C5 C67 1.50(2) .
C6 C63 1.419(15) .
C6 C7 1.509(11) .
C7 C42 1.375(12) .
C7 C8 1.432(11) .
C8 C45 1.379(11) .
C9 C27 1.385(11) .
C9 C10 1.423(11) .
C10 C24 1.388(12) .
C10 C11 1.502(10) .
C11 C19 1.381(11) .
C11 C12 1.419(11) .
C12 C13 1.407(11) .
C12 C70 1.538(11) .
C13 C14 1.388(13) .
C14 C20 1.405(14) .
C14 C15 1.510(12) .
C15 C17 1.425(19) .
C15 C18 3.28(17) .
C19 C20 1.412(12) .
C19 C21 1.537(13) .
C21 C22 1.511(14) .
C21 C23 1.582(16) .
C24 C25 1.422(12) .
C25 C26 1.344(14) .
C26 C27 1.393(12) .
C27 C28 1.497(11) .
C28 C29 1.402(12) .
C28 C34 1.406(10) .
C29 C30 1.502(11) .
C30 C31 1.538(13) .
C30 C41 1.49(2) .
C32 C33 1.428(12) .
C32 C38 1.497(12) .
C33 C34 1.393(11) .
C34 C35 1.519(12) .
C35 C37 1.529(14) .
C35 C36 1.511(13) .
C38 C39 1.521(14) .
C38 C40 1.540(12) .
C42 C43 1.395(13) .
C43 C44 1.374(12) .
C44 C45 1.397(11) .
C45 C46 1.488(10) .
C46 C47 1.395(10) .
C46 C54 1.402(12) .
C47 C51 1.426(11) .
C47 C48 1.527(12) .
C48 C50 1.515(14) .
C48 C49 1.561(14) .
C51 C52 1.393(13) .
C52 C53 1.348(14) .
C52 C58 1.533(12) .
C53 C54 1.428(12) .
C54 C55 1.486(12) .
C55 C57 1.501(12) .
C55 C56 1.542(16) .
C58 C60 1.49(2) .
C58 C59 1.56(2) .
C62 C63 1.415(14) .
C63 C64 1.470(14) .
C64 C65 1.560(17) .
C64 C66 1.533(14) .
C67 C69 1.40(2) .
C67 C68 1.44(3) .
C70 C71 1.463(14) .
C70 C72 1.518(11) .
C73 C74 1.525(17) .
C74 C83 1.49(2) .
C74 C75 1.530(12) .
C75 C82 1.365(15) .
C75 C76 1.387(14) .
C76 C77 1.378(11) .
C77 C78 1.381(17) .
C77 C84 1.517(18) .
C78 C81 1.29(3) .
C78 C79 1.490(14) .
C79 C87 1.336(17) .
C79 C80 1.413(12) .
C80 C79 1.413(12) 2_656
C80 S4 1.801(13) 2_656
C80 S4 1.801(13) .
C81 C82 1.48(2) .
C81 C89 1.65(2) .
C84 C86 1.40(2) .
C84 C85 1.501(16) .
C87 C88 1.39(4) 2_656
C87 C88 1.59(3) .
C88 C88 1.24(5) 2_656
C88 C87 1.39(4) 2_656
C89 C91 1.46(3) .
C89 C90 1.60(3) .
C92 C93 1.34(3) .
C93 C100 1.37(2) .
C93 C94 1.531(13) .
C94 C95 1.394(17) .
C94 C101 1.409(17) .
C95 C96 1.405(11) .
C96 C97 1.372(17) .
C96 C103 1.528(19) .
C97 C102 1.45(2) .
C97 C98 1.507(11) .
C98 C107 1.370(13) .
C98 C99 1.415(12) .
C99 C98 1.414(12) 2_656
C99 S3 1.887(12) 2_656
C99 S3 1.887(12) .
C101 C102 1.394(16) .
C102 C109 1.573(19) .
C103 C104 1.58(2) .
C103 C106 1.513(15) .
C107 C108 1.395(11) .
C108 C107 1.394(11) 2_656
C109 C110 1.50(3) .
C109 C111 1.493(17) .
S3 S3 1.256(8) 2_656
S3 Si2 2.090(7) 2_656
S3 Si2B 2.15(2) 2_656
S4 S4 0.896(6) 2_656
S4 Si2B 1.636(18) 2_656
S4 Si2 2.142(8) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
S1 Si1 S2 S2A -83.0(12) . .
S1 Si1 S2 C9 -151.7(3) . .
S2A Si1 S2 C9 -68.7(12) . .
S1 Si1 S2 Si1A 0.0(6) . .
S2A Si1 S2 Si1A 83.0(14) . .
S2A S2 Si1A S1 109.4(14) . .
C9 S2 Si1A S1 139.8(5) . .
Si1 S2 Si1A S1 0.0(6) . .
C9 S2 Si1A S2A 30.5(14) . .
Si1 S2 Si1A S2A -109.4(13) . .
Si1A S2 S2A C9 157.9(9) . .
Si1 S2 S2A C9 -109.9(7) . .
C9 S2 S2A Si1A -157.9(9) . .
Si1 S2 S2A Si1A 92.2(6) . .
C9 S2 S2A Si1 109.9(7) . .
Si1A S2 S2A Si1 -92.2(6) . .
S1 Si1A S2A S2 -72.4(14) . .
S1 Si1A S2A C9 -132(2) . .
S2 Si1A S2A C9 -60(3) . .
S1 Si1A S2A Si1 -18.9(7) . .
S2 Si1A S2A Si1 53.5(9) . .
S1 Si1 S2A S2 95.2(12) . .
S2 Si1 S2A C9 78.6(14) . .
S1 Si1 S2A C9 173.8(10) . .
S2 Si1 S2A Si1A -76.7(14) . .
S1 Si1 S2A Si1A 18.5(7) . .
Si2B Si2 Si2B S3 78.2(10) 2_656 .
S4 Si2 Si2B S3 137.2(11) . .
S3 Si2 Si2B S3 37.4(6) 2_656 .
S4 Si2 Si2B S3 142.8(15) 2_656 .
Si2 Si2 Si2B S3 82.7(10) 2_656 .
Si2B Si2 Si2B S4 -64.6(10) 2_656 2_656
S4 Si2 Si2B S4 -5.5(6) . 2_656
S3 Si2 Si2B S4 -142.8(15) . 2_656
S3 Si2 Si2B S4 -105.4(9) 2_656 2_656
Si2 Si2 Si2B S4 -60.1(8) 2_656 2_656
Si2B Si2 Si2B Si2 -4.5(13) 2_656 2_656
S4 Si2 Si2B Si2 54.6(7) . 2_656
S3 Si2 Si2B Si2 -82.7(10) . 2_656
S3 Si2 Si2B Si2 -45.3(7) 2_656 2_656
S4 Si2 Si2B Si2 60.1(8) 2_656 2_656
Si2B Si2 Si2B S4 -59.0(7) 2_656 .
S3 Si2 Si2B S4 -137.2(11) . .
S3 Si2 Si2B S4 -99.8(6) 2_656 .
S4 Si2 Si2B S4 5.5(6) 2_656 .
Si2 Si2 Si2B S4 -54.6(7) 2_656 .
Si2B Si2 Si2B S3 40.8(7) 2_656 2_656
S4 Si2 Si2B S3 99.8(6) . 2_656
S3 Si2 Si2B S3 -37.4(6) . 2_656
S4 Si2 Si2B S3 105.4(9) 2_656 2_656
Si2 Si2 Si2B S3 45.3(7) 2_656 2_656
S4 Si2 Si2B Si2B 59.0(7) . 2_656
S3 Si2 Si2B Si2B -78.2(10) . 2_656
S3 Si2 Si2B Si2B -40.8(7) 2_656 2_656
S4 Si2 Si2B Si2B 64.6(10) 2_656 2_656
Si2 Si2 Si2B Si2B 4.5(13) 2_656 2_656
S2 Si1A S1 C8 138.2(6) . .
S2A Si1A S1 C8 160.2(7) . .
S2 Si1A S1 Si1 0.0(6) . .
S2A Si1A S1 Si1 22.1(9) . .
S2 Si1 S1 C8 -150.8(3) . .
S2A Si1 S1 C8 -168.0(6) . .
S2 Si1 S1 Si1A 0.0(6) . .
S2A Si1 S1 Si1A -17.2(7) . .
C1 C2 C3 C4 103(3) . .
C61 C2 C3 C4 -98(2) . .
C1 C2 C3 C62 -81(3) . .
C61 C2 C3 C62 77(2) . .
C62 C3 C4 C5 5(2) . .
C2 C3 C4 C5 -180.0(12) . .
C3 C4 C5 C6 -3.9(19) . .
C3 C4 C5 C67 178.5(12) . .
C4 C5 C6 C63 1.3(15) . .
C67 C5 C6 C63 178.7(10) . .
C4 C5 C6 C7 -178.5(10) . .
C67 C5 C6 C7 -1.1(14) . .
C5 C6 C7 C42 80.9(12) . .
C63 C6 C7 C42 -99.0(11) . .
C5 C6 C7 C8 -98.8(10) . .
C63 C6 C7 C8 81.4(11) . .
C42 C7 C8 C45 0.7(13) . .
C6 C7 C8 C45 -179.7(8) . .
C42 C7 C8 S1 177.3(7) . .
C6 C7 C8 S1 -3.1(12) . .
Si1A S1 C8 C45 68.2(11) . .
Si1 S1 C8 C45 -161.5(5) . .
Si1A S1 C8 C7 -108.6(10) . .
Si1 S1 C8 C7 21.8(8) . .
S2 S2A C9 C27 -84.5(15) . .
Si1A S2A C9 C27 -28(3) . .
Si1 S2A C9 C27 -136.0(9) . .
S2 S2A C9 C10 127.2(14) . .
Si1A S2A C9 C10 -176(2) . .
Si1 S2A C9 C10 75.6(10) . .
Si1A S2A C9 S2 56(3) . .
Si1 S2A C9 S2 -51.5(9) . .
S2A S2 C9 C27 110.1(16) . .
Si1A S2 C9 C27 75.8(11) . .
Si1 S2 C9 C27 -149.9(6) . .
S2A S2 C9 C10 -63.9(16) . .
Si1A S2 C9 C10 -98.2(11) . .
Si1 S2 C9 C10 36.2(8) . .
Si1A S2 C9 S2A -34.3(17) . .
Si1 S2 C9 S2A 100.0(14) . .
C27 C9 C10 C24 3.6(13) . .
S2A C9 C10 C24 152.8(9) . .
S2 C9 C10 C24 177.4(7) . .
C27 C9 C10 C11 -175.7(8) . .
S2A C9 C10 C11 -26.5(12) . .
S2 C9 C10 C11 -1.9(12) . .
C24 C10 C11 C19 73.7(12) . .
C9 C10 C11 C19 -107.1(9) . .
C24 C10 C11 C12 -105.8(10) . .
C9 C10 C11 C12 73.5(11) . .
C19 C11 C12 C13 -1.1(12) . .
C10 C11 C12 C13 178.3(8) . .
C19 C11 C12 C70 -172.6(8) . .
C10 C11 C12 C70 6.8(12) . .
C11 C12 C13 C14 2.0(13) . .
C70 C12 C13 C14 173.8(8) . .
C12 C13 C14 C20 -2.9(14) . .
C12 C13 C14 C15 -178.8(9) . .
C13 C14 C15 C17 88(2) . .
C20 C14 C15 C17 -88(2) . .
C13 C14 C15 C18 179(3) . .
C20 C14 C15 C18 4(3) . .
C12 C11 C19 C20 1.2(12) . .
C10 C11 C19 C20 -178.2(8) . .
C12 C11 C19 C21 178.6(8) . .
C10 C11 C19 C21 -0.8(12) . .
C11 C19 C20 C14 -2.1(13) . .
C21 C19 C20 C14 -179.6(8) . .
C13 C14 C20 C19 2.9(14) . .
C15 C14 C20 C19 178.7(9) . .
C20 C19 C21 C22 66.7(13) . .
C11 C19 C21 C22 -110.7(11) . .
C20 C19 C21 C23 -56.3(11) . .
C11 C19 C21 C23 126.3(10) . .
C9 C10 C24 C25 -0.4(14) . .
C11 C10 C24 C25 178.9(9) . .
C10 C24 C25 C26 -2.9(16) . .
C24 C25 C26 C27 3.0(17) . .
C10 C9 C27 C26 -3.6(13) . .
S2A C9 C27 C26 -148.6(11) . .
S2 C9 C27 C26 -177.8(7) . .
C10 C9 C27 C28 177.8(8) . .
S2A C9 C27 C28 32.8(14) . .
S2 C9 C27 C28 3.7(11) . .
C25 C26 C27 C9 0.3(15) . .
C25 C26 C27 C28 178.8(10) . .
C9 C27 C28 C29 89.1(10) . .
C26 C27 C28 C29 -89.5(11) . .
C9 C27 C28 C34 -86.1(10) . .
C26 C27 C28 C34 95.4(10) . .
C32 C200 C29 C28 0.7(12) . .
C32 C200 C29 C30 178.1(7) . .
C34 C28 C29 C200 1.8(12) . .
C27 C28 C29 C200 -173.2(7) . .
C34 C28 C29 C30 -175.5(7) . .
C27 C28 C29 C30 9.4(12) . .
C200 C29 C30 C31 -83.4(13) . .
C28 C29 C30 C31 93.9(12) . .
C200 C29 C30 C41 52.6(17) . .
C28 C29 C30 C41 -130.0(16) . .
C29 C200 C32 C33 -2.7(12) . .
C29 C200 C32 C38 176.6(8) . .
C200 C32 C33 C34 2.3(12) . .
C38 C32 C33 C34 -177.0(8) . .
C32 C33 C34 C28 0.2(12) . .
C32 C33 C34 C35 179.3(7) . .
C29 C28 C34 C33 -2.2(12) . .
C27 C28 C34 C33 172.9(7) . .
C29 C28 C34 C35 178.7(7) . .
C27 C28 C34 C35 -6.1(12) . .
C33 C34 C35 C37 71.5(11) . .
C28 C34 C35 C37 -109.5(10) . .
C33 C34 C35 C36 -55.4(11) . .
C28 C34 C35 C36 123.6(9) . .
C200 C32 C38 C39 -122.2(9) . .
C33 C32 C38 C39 57.1(11) . .
C200 C32 C38 C40 115.3(10) . .
C33 C32 C38 C40 -65.4(11) . .
C8 C7 C42 C43 -1.9(15) . .
C6 C7 C42 C43 178.4(10) . .
C7 C42 C43 C44 0.6(16) . .
C42 C43 C44 C45 2.1(15) . .
C7 C8 C45 C44 1.9(12) . .
S1 C8 C45 C44 -175.0(6) . .
C7 C8 C45 C46 -180.0(7) . .
S1 C8 C45 C46 3.2(10) . .
C43 C44 C45 C8 -3.3(13) . .
C43 C44 C45 C46 178.6(9) . .
C8 C45 C46 C47 -85.0(10) . .
C44 C45 C46 C47 93.2(10) . .
C8 C45 C46 C54 91.8(9) . .
C44 C45 C46 C54 -90.1(10) . .
C54 C46 C47 C51 2.7(12) . .
C45 C46 C47 C51 179.5(7) . .
C54 C46 C47 C48 -179.8(7) . .
C45 C46 C47 C48 -3.1(12) . .
C46 C47 C48 C50 -120.5(9) . .
C51 C47 C48 C50 56.9(11) . .
C46 C47 C48 C49 121.4(10) . .
C51 C47 C48 C49 -61.1(12) . .
C46 C47 C51 C52 -2.7(13) . .
C48 C47 C51 C52 179.8(8) . .
C47 C51 C52 C53 0.6(14) . .
C47 C51 C52 C58 179.4(8) . .
C51 C52 C53 C54 1.3(14) . .
C58 C52 C53 C54 -177.4(8) . .
C47 C46 C54 C53 -0.9(11) . .
C45 C46 C54 C53 -177.7(7) . .
C47 C46 C54 C55 -179.3(7) . .
C45 C46 C54 C55 3.9(11) . .
C52 C53 C54 C46 -1.2(13) . .
C52 C53 C54 C55 177.3(8) . .
C46 C54 C55 C57 106.5(11) . .
C53 C54 C55 C57 -72.0(12) . .
C46 C54 C55 C56 -126.0(12) . .
C53 C54 C55 C56 55.6(13) . .
C51 C52 C58 C60 -162.4(13) . .
C53 C52 C58 C60 16.3(16) . .
C51 C52 C58 C59 67.7(14) . .
C53 C52 C58 C59 -113.6(14) . .
C4 C3 C62 C63 -3.5(19) . .
C2 C3 C62 C63 -178.9(11) . .
C3 C62 C63 C6 0.7(16) . .
C3 C62 C63 C64 175.7(10) . .
C5 C6 C63 C62 0.3(14) . .
C7 C6 C63 C62 -179.8(9) . .
C5 C6 C63 C64 -174.6(9) . .
C7 C6 C63 C64 5.2(13) . .
C62 C63 C64 C65 -76.3(12) . .
C6 C63 C64 C65 98.6(11) . .
C62 C63 C64 C66 45.0(14) . .
C6 C63 C64 C66 -140.2(10) . .
C4 C5 C67 C69 71(3) . .
C6 C5 C67 C69 -107(2) . .
C4 C5 C67 C68 -67(3) . .
C6 C5 C67 C68 116(3) . .
C11 C12 C70 C71 92.6(10) . .
C13 C12 C70 C71 -78.8(10) . .
C11 C12 C70 C72 -139.9(8) . .
C13 C12 C70 C72 48.7(11) . .
C83 C74 C75 C82 105.7(16) . .
C73 C74 C75 C82 -133.1(14) . .
C83 C74 C75 C76 -72.5(17) . .
C73 C74 C75 C76 48.8(16) . .
C82 C75 C76 C77 3(2) . .
C74 C75 C76 C77 -178.4(11) . .
C75 C76 C77 C78 -1.4(19) . .
C75 C76 C77 C84 -178.9(11) . .
C76 C77 C78 C81 1(2) . .
C84 C77 C78 C81 178.0(14) . .
C76 C77 C78 C79 175.7(11) . .
C84 C77 C78 C79 -6.9(18) . .
C81 C78 C79 C87 -101(2) . .
C77 C78 C79 C87 84(3) . .
C81 C78 C79 C80 85(2) . .
C77 C78 C79 C80 -90.0(17) . .
C87 C79 C80 C79 3.5(18) . 2_656
C78 C79 C80 C79 178.0(19) . 2_656
C87 C79 C80 S4 -172.8(19) . 2_656
C78 C79 C80 S4 1.7(17) . 2_656
C87 C79 C80 S4 178.6(17) . .
C78 C79 C80 S4 -7(2) . .
C77 C78 C81 C82 -2(3) . .
C79 C78 C81 C82 -177.2(14) . .
C77 C78 C81 C89 -167.8(16) . .
C79 C78 C81 C89 17(3) . .
C76 C75 C82 C81 -4(2) . .
C74 C75 C82 C81 177.5(13) . .
C78 C81 C82 C75 4(3) . .
C89 C81 C82 C75 172.0(15) . .
C78 C77 C84 C86 132.3(14) . .
C76 C77 C84 C86 -50.3(15) . .
C78 C77 C84 C85 -104.4(15) . .
C76 C77 C84 C85 73.1(17) . .
C80 C79 C87 C88 -36(4) . 2_656
C78 C79 C87 C88 149(2) . 2_656
C80 C79 C87 C88 19(3) . .
C78 C79 C87 C88 -156(2) . .
C79 C87 C88 C88 -104(2) . 2_656
C79 C87 C88 C87 -46(2) . 2_656
C88 C87 C88 C87 58(2) 2_656 2_656
C78 C81 C89 C91 95(3) . .
C82 C81 C89 C91 -73(2) . .
C78 C81 C89 C90 -125(2) . .
C82 C81 C89 C90 68(2) . .
C92 C93 C94 C95 62(3) . .
C100 C93 C94 C95 -112(2) . .
C92 C93 C94 C101 -120(2) . .
C100 C93 C94 C101 66(2) . .
C101 C94 C95 C96 0(2) . .
C93 C94 C95 C96 178.7(13) . .
C94 C95 C96 C97 5.1(19) . .
C94 C95 C96 C103 -179.9(11) . .
C95 C96 C97 C102 -7.8(18) . .
C103 C96 C97 C102 177.4(11) . .
C95 C96 C97 C98 177.8(11) . .
C103 C96 C97 C98 3.0(17) . .
C96 C97 C98 C107 86(2) . .
C102 C97 C98 C107 -87.9(16) . .
C96 C97 C98 C99 -92.9(14) . .
C102 C97 C98 C99 92.8(17) . .
C107 C98 C99 C98 -1.4(11) . 2_656
C97 C98 C99 C98 177.9(16) . 2_656
C107 C98 C99 S3 167.0(13) . 2_656
C97 C98 C99 S3 -13.6(15) . 2_656
C107 C98 C99 S3 -165.8(10) . .
C97 C98 C99 S3 13.5(19) . .
C95 C94 C101 C102 -2(2) . .
C93 C94 C101 C102 179.0(14) . .
C96 C97 C102 C101 5.4(19) . .
C98 C97 C102 C101 179.9(12) . .
C96 C97 C102 C109 -171.5(13) . .
C98 C97 C102 C109 2.9(19) . .
C94 C101 C102 C97 0(2) . .
C94 C101 C102 C109 176.8(14) . .
C97 C96 C103 C104 123.8(18) . .
C95 C96 C103 C104 -51.3(19) . .
C97 C96 C103 C106 -120.2(12) . .
C95 C96 C103 C106 64.8(14) . .
C99 C98 C107 C108 3(2) . .
C97 C98 C107 C108 -176.5(12) . .
C98 C107 C108 C107 -1.5(12) . 2_656
C97 C102 C109 C110 108.1(18) . .
C101 C102 C109 C110 -69.0(16) . .
C97 C102 C109 C111 -126.5(19) . .
C101 C102 C109 C111 56(2) . .
S4 Si2B S3 S3 -27(3) 2_656 2_656
Si2 Si2B S3 S3 26.1(12) 2_656 2_656
Si2 Si2B S3 S3 -74.2(9) . 2_656
S4 Si2B S3 S3 -40.7(16) . 2_656
Si2B Si2B S3 S3 -25.3(14) 2_656 2_656
S4 Si2B S3 Si2 47.0(18) 2_656 .
Si2 Si2B S3 Si2 100.3(8) 2_656 .
S4 Si2B S3 Si2 33.5(9) . .
S3 Si2B S3 Si2 74.2(9) 2_656 .
Si2B Si2B S3 Si2 48.9(8) 2_656 .
S4 Si2B S3 C99 -108(2) 2_656 .
Si2 Si2B S3 C99 -55(3) 2_656 .
Si2 Si2B S3 C99 -155(2) . .
S4 Si2B S3 C99 -121(2) . .
S3 Si2B S3 C99 -81(3) 2_656 .
Si2B Si2B S3 C99 -106(2) 2_656 .
S4 Si2B S3 Si2 -53.3(18) 2_656 2_656
Si2 Si2B S3 Si2 -100.3(8) . 2_656
S4 Si2B S3 Si2 -66.8(10) . 2_656
S3 Si2B S3 Si2 -26.1(12) 2_656 2_656
Si2B Si2B S3 Si2 -51.4(8) 2_656 2_656
S4 Si2B S3 Si2B -1.9(12) 2_656 2_656
Si2 Si2B S3 Si2B 51.4(8) 2_656 2_656
Si2 Si2B S3 Si2B -48.9(8) . 2_656
S4 Si2B S3 Si2B -15.4(4) . 2_656
S3 Si2B S3 Si2B 25.3(14) 2_656 2_656
Si2B Si2 S3 S3 19.4(8) 2_656 2_656
S4 Si2 S3 S3 70.5(5) . 2_656
Si2B Si2 S3 S3 112.0(12) . 2_656
S4 Si2 S3 S3 85.5(4) 2_656 2_656
Si2 Si2 S3 S3 61.6(4) 2_656 2_656
Si2B Si2 S3 Si2B -92.6(13) 2_656 .
S4 Si2 S3 Si2B -41.5(12) . .
S3 Si2 S3 Si2B -112.0(12) 2_656 .
S4 Si2 S3 Si2B -26.6(11) 2_656 .
Si2 Si2 S3 Si2B -50.4(11) 2_656 .
Si2B Si2 S3 C99 76.7(8) 2_656 .
S4 Si2 S3 C99 127.8(4) . .
Si2B Si2 S3 C99 169.3(12) . .
S3 Si2 S3 C99 57.3(4) 2_656 .
S4 Si2 S3 C99 142.7(3) 2_656 .
Si2 Si2 S3 C99 118.9(3) 2_656 .
Si2B Si2 S3 Si2 -42.2(7) 2_656 2_656
S4 Si2 S3 Si2 8.9(3) . 2_656
Si2B Si2 S3 Si2 50.4(11) . 2_656
S3 Si2 S3 Si2 -61.6(4) 2_656 2_656
S4 Si2 S3 Si2 23.9(2) 2_656 2_656
S4 Si2 S3 Si2B 51.1(8) . 2_656
Si2B Si2 S3 Si2B 92.6(13) . 2_656
S3 Si2 S3 Si2B -19.4(8) 2_656 2_656
S4 Si2 S3 Si2B 66.1(7) 2_656 2_656
Si2 Si2 S3 Si2B 42.2(7) 2_656 2_656
C98 C99 S3 S3 148.2(8) 2_656 2_656
C98 C99 S3 S3 -45.2(11) . 2_656
C98 C99 S3 Si2B -124(3) 2_656 .
C98 C99 S3 Si2B 42(3) . .
S3 C99 S3 Si2B 87(3) 2_656 .
C98 C99 S3 Si2 86.1(8) 2_656 .
C98 C99 S3 Si2 -107.3(10) . .
S3 C99 S3 Si2 -62.1(5) 2_656 .
C98 C99 S3 Si2 -169.2(7) 2_656 2_656
C98 C99 S3 Si2 -2.7(10) . 2_656
S3 C99 S3 Si2 42.5(4) 2_656 2_656
C98 C99 S3 Si2B 134.7(11) 2_656 2_656
C98 C99 S3 Si2B -58.7(13) . 2_656
S3 C99 S3 Si2B -13.5(9) 2_656 2_656
Si2B Si2 S4 S4 102.3(13) 2_656 2_656
S3 Si2 S4 S4 39.5(9) . 2_656
Si2B Si2 S4 S4 10.1(10) . 2_656
S3 Si2 S4 S4 73.6(8) 2_656 2_656
Si2 Si2 S4 S4 48.2(7) 2_656 2_656
S3 Si2 S4 Si2B -62.8(11) . 2_656
Si2B Si2 S4 Si2B -92.1(13) . 2_656
S3 Si2 S4 Si2B -28.6(10) 2_656 2_656
S4 Si2 S4 Si2B -102.3(13) 2_656 2_656
Si2 Si2 S4 Si2B -54.1(10) 2_656 2_656
Si2B Si2 S4 C80 -171.8(11) 2_656 .
S3 Si2 S4 C80 125.4(5) . .
Si2B Si2 S4 C80 96.1(9) . .
S3 Si2 S4 C80 159.6(4) 2_656 .
S4 Si2 S4 C80 85.9(10) 2_656 .
Si2 Si2 S4 C80 134.1(5) 2_656 .
Si2B Si2 S4 Si2B 92.1(13) 2_656 .
S3 Si2 S4 Si2B 29.4(8) . .
S3 Si2 S4 Si2B 63.5(8) 2_656 .
S4 Si2 S4 Si2B -10.1(10) 2_656 .
Si2 Si2 S4 Si2B 38.1(8) 2_656 .
Si2B Si2 S4 Si2 54.1(10) 2_656 2_656
S3 Si2 S4 Si2 -8.7(3) . 2_656
Si2B Si2 S4 Si2 -38.1(8) . 2_656
S3 Si2 S4 Si2 25.5(2) 2_656 2_656
S4 Si2 S4 Si2 -48.2(7) 2_656 2_656
C79 C80 S4 S4 17.3(15) . 2_656
C79 C80 S4 S4 -167.1(11) 2_656 2_656
C79 C80 S4 Si2B 119(3) . 2_656
C79 C80 S4 Si2B -65(2) 2_656 2_656
S4 C80 S4 Si2B 102(3) 2_656 2_656
C79 C80 S4 Si2 -78.1(13) . .
C79 C80 S4 Si2 97.6(10) 2_656 .
S4 C80 S4 Si2 -95.3(10) 2_656 .
C79 C80 S4 Si2B -3.4(15) . .
C79 C80 S4 Si2B 172.2(12) 2_656 .
S4 C80 S4 Si2B -20.7(10) 2_656 .
C79 C80 S4 Si2 48.4(12) . 2_656
C79 C80 S4 Si2 -136.0(9) 2_656 2_656
S4 C80 S4 Si2 31.1(6) 2_656 2_656
S3 Si2B S4 S4 153(2) . 2_656
Si2 Si2B S4 S4 73.1(13) 2_656 2_656
Si2 Si2B S4 S4 -166.8(15) . 2_656
S3 Si2B S4 S4 131.0(15) 2_656 2_656
Si2B Si2B S4 S4 132(2) 2_656 2_656
S3 Si2B S4 Si2B 20.7(4) . 2_656
S4 Si2B S4 Si2B -132(2) 2_656 2_656
Si2 Si2B S4 Si2B -59.0(11) 2_656 2_656
Si2 Si2B S4 Si2B 61.2(10) . 2_656
S3 Si2B S4 Si2B -1.1(6) 2_656 2_656
S3 Si2B S4 Si2 -40.5(12) . .
S4 Si2B S4 Si2 166.8(15) 2_656 .
Si2 Si2B S4 Si2 -120.1(9) 2_656 .
S3 Si2B S4 Si2 -62.2(6) 2_656 .
Si2B Si2B S4 Si2 -61.2(10) 2_656 .
S3 Si2B S4 C80 -179.9(11) . .
S4 Si2B S4 C80 27.4(12) 2_656 .
Si2 Si2B S4 C80 100.5(7) 2_656 .
Si2 Si2B S4 C80 -139.4(6) . .
S3 Si2B S4 C80 158.4(5) 2_656 .
Si2B Si2B S4 C80 159.5(9) 2_656 .
S3 Si2B S4 Si2 79.6(13) . 2_656
S4 Si2B S4 Si2 -73.1(13) 2_656 2_656
Si2 Si2B S4 Si2 120.1(9) . 2_656
S3 Si2B S4 Si2 57.9(6) 2_656 2_656
Si2B Si2B S4 Si2 59.0(11) 2_656 2_656
