#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:38:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178957 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/86/4118695.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_4118695
loop_
_publ_author_name
'Kumiko Sato'
'Masahiro Kako'
'Mitsuaki Suzuki'
'Naomi Mizorogi'
'Takahiro Tsuchiya'
'Marilyn M. Olmstead'
'Alan L. Balch'
'Takeshi Akasaka'
'Shigeru Nagase'
_publ_section_title
;
 Synthesis of Silylene-Bridged Endohedral Metallofullerene Lu3N@Ih-C80
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16033
_journal_page_last               16039
_journal_paper_doi               10.1021/ja3073929
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'Lu3 N C100 H26 Si, C S2'
_chemical_formula_sum            'C101 H26 Lu3 N S2 Si'
_chemical_formula_weight         1870.35
_chemical_name_common            Lu3N@C80-SiDep2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9576(10)
_cell_length_b                   17.2860(15)
_cell_length_c                   28.760(2)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.31
_cell_volume                     5447.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            34063
_diffrn_reflns_theta_full        28.69
_diffrn_reflns_theta_max         28.69
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    5.564
_exptl_absorpt_correction_T_max  0.8081
_exptl_absorpt_correction_T_min  0.4342
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.615
_refine_diff_density_min         -3.505
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6916
_refine_ls_number_restraints     776
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.1043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+372.4500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2339
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                5646
_reflns_number_total             6916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3073929_si_002.cif
_cod_data_source_block           s1x
_cod_database_code               4118695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.214(4) 0.312(2) -0.0849(10) 0.028(10) Uiso 0.50 1 d PD A -1
C2 C 0.316(3) 0.199(2) -0.0845(9) 0.022(8) Uiso 0.50 1 d PD A -1
C3 C 0.419(3) 0.2287(19) -0.0583(10) 0.022(6) Uiso 0.50 1 d P A -1
C4 C 0.424(3) 0.311(2) -0.0501(10) 0.022(6) Uiso 0.50 1 d P A -1
C5 C 0.310(3) 0.3524(17) -0.0595(10) 0.018(6) Uiso 0.50 1 d P A -1
C6 C 0.261(2) 0.4146(18) -0.0285(10) 0.030(6) Uiso 0.50 1 d PD A -1
C7 C 0.134(2) 0.4235(18) -0.0197(10) 0.037(8) Uiso 0.50 1 d PD A -1
C8 C 0.057(2) 0.3609(15) -0.0334(9) 0.028(7) Uiso 0.50 1 d PD A -1
C9 C 0.100(3) 0.3033(16) -0.0648(9) 0.018(5) Uiso 0.50 1 d PD A -1
C10 C 0.049(3) 0.2247(19) -0.0485(10) 0.030(7) Uiso 0.50 1 d PD A -1
C11 C 0.112(3) 0.1520(17) -0.0479(10) 0.028(6) Uiso 0.50 1 d PD A -1
C12 C 0.242(3) 0.1398(17) -0.0585(10) 0.023(6) Uiso 0.50 1 d P A -1
C13 C 0.314(3) 0.088(2) -0.0291(10) 0.033(7) Uiso 0.50 1 d PD A -1
C14 C 0.434(3) 0.1097(18) -0.0149(11) 0.041(9) Uiso 0.50 1 d PD A -1
C15 C 0.489(3) 0.1817(16) -0.0271(11) 0.031(7) Uiso 0.50 1 d PD A -1
C16 C 0.570(7) 0.2086(19) 0.0080(14) 0.08(3) Uiso 0.50 1 d PD A -1
C17 C 0.572(3) 0.2912(18) 0.0122(9) 0.039(8) Uiso 0.50 1 d PD A -1
C18 C 0.496(3) 0.3430(14) -0.0136(10) 0.029(7) Uiso 0.50 1 d PD A -1
C19 C 0.464(3) 0.4111(16) 0.0116(9) 0.030(7) Uiso 0.50 1 d PD A -1
C20 C 0.349(2) 0.447(2) 0.0026(11) 0.046(10) Uiso 0.50 1 d PD A -1
C21 C 0.310(2) 0.480(2) 0.0456(10) 0.041(9) Uiso 0.50 1 d PD A -1
C22 C 0.181(2) 0.484(2) 0.0555(11) 0.041(9) Uiso 0.50 1 d PD A -1
C23 C 0.093(3) 0.4512(18) 0.0242(8) 0.027(7) Uiso 0.50 1 d PD A -1
C24 C -0.013(3) 0.4116(19) 0.0403(12) 0.037(8) Uiso 0.50 1 d PD A -1
C25 C -0.033(3) 0.3605(17) 0.0023(9) 0.033(7) Uiso 0.50 1 d PD A -1
C26 C -0.080(5) 0.2841(14) 0.0116(12) 0.045(16) Uiso 0.50 1 d PD A -1
C27 C -0.043(2) 0.2161(14) -0.0136(9) 0.024(6) Uiso 0.50 1 d PD A -1
C28 C -0.030(3) 0.1441(16) 0.0100(12) 0.044(9) Uiso 0.50 1 d PD A -1
C29 C 0.064(3) 0.1019(17) -0.0128(10) 0.032(7) Uiso 0.50 1 d PD A -1
C30 C 0.132(3) 0.051(3) 0.0170(15) 0.055(12) Uiso 0.50 1 d PD A -1
C31 C 0.260(3) 0.0417(19) 0.0067(10) 0.039(8) Uiso 0.50 1 d PD A -1
C32 C 0.353(3) 0.031(2) 0.0408(11) 0.042(9) Uiso 0.50 1 d PD A -1
C33 C 0.461(3) 0.071(2) 0.0277(9) 0.035(8) Uiso 0.50 1 d PD A -1
C34 C 0.538(3) 0.1009(17) 0.0639(12) 0.036(8) Uiso 0.50 1 d PD A -1
C35 C 0.596(3) 0.1728(14) 0.0516(9) 0.028(7) Uiso 0.50 1 d PD A -1
C36 C 0.613(4) 0.2345(13) 0.0838(10) 0.038(8) Uiso 0.50 1 d PD A -1
C37 C 0.606(3) 0.3058(15) 0.0592(9) 0.032(7) Uiso 0.50 1 d PD A -1
C38 C 0.562(3) 0.3713(17) 0.0850(10) 0.048(10) Uiso 0.50 1 d PD A -1
C39 C 0.493(3) 0.4270(18) 0.0590(8) 0.033(7) Uiso 0.50 1 d PD A -1
C40 C 0.397(3) 0.468(2) 0.0817(12) 0.042(9) Uiso 0.50 1 d PD A -1
C41 C 0.360(2) 0.458(2) 0.1265(13) 0.042(9) Uiso 0.50 1 d PD A -1
C42 C 0.233(2) 0.4572(19) 0.1388(9) 0.036(8) Uiso 0.50 1 d PD A -1
C43 C 0.145(3) 0.474(3) 0.1037(11) 0.052(11) Uiso 0.50 1 d PD A -1
C44 C 0.035(3) 0.440(2) 0.1203(10) 0.035(7) Uiso 0.50 1 d PD A -1
C45 C -0.044(3) 0.4010(18) 0.0881(15) 0.041(9) Uiso 0.50 1 d PD A -1
C46 C -0.107(3) 0.3291(15) 0.0954(8) 0.036(7) Uiso 0.50 1 d PD A -1
C47 C -0.119(4) 0.2731(14) 0.0594(9) 0.045(9) Uiso 0.50 1 d PD A -1
C48 C -0.104(3) 0.2033(16) 0.0848(9) 0.034(7) Uiso 0.50 1 d PD A -1
C49 C -0.068(4) 0.1368(17) 0.0580(11) 0.046(9) Uiso 0.50 1 d PD A -1
C50 C -0.003(3) 0.081(2) 0.0853(9) 0.040(8) Uiso 0.50 1 d PD A -1
C51 C 0.093(3) 0.037(3) 0.0640(13) 0.047(10) Uiso 0.50 1 d PD A -1
C52 C 0.184(3) 0.025(3) 0.0984(11) 0.052(10) Uiso 0.50 1 d PD A -1
C53 C 0.313(3) 0.021(3) 0.0886(12) 0.052(11) Uiso 0.50 1 d PD A -1
C54 C 0.399(3) 0.0533(19) 0.1210(9) 0.035(7) Uiso 0.50 1 d PD A -1
C55 C 0.514(3) 0.090(2) 0.1131(11) 0.042(9) Uiso 0.50 1 d PD A -1
C56 C 0.545(3) 0.1517(18) 0.1436(10) 0.042(9) Uiso 0.50 1 d PD A -1
C57 C 0.590(3) 0.2279(15) 0.1325(12) 0.032(8) Uiso 0.50 1 d PD A -1
C58 C 0.538(3) 0.2927(16) 0.1569(11) 0.043(9) Uiso 0.50 1 d PD A -1
C59 C 0.531(4) 0.3656(19) 0.1340(11) 0.053(11) Uiso 0.50 1 d PD A -1
C60 C 0.431(3) 0.4060(18) 0.1544(11) 0.043(9) Uiso 0.50 1 d PD A -1
C61 C 0.395(2) 0.3504(16) 0.1883(10) 0.028(6) Uiso 0.50 1 d PD A -1
C62 C 0.268(2) 0.3565(16) 0.1976(10) 0.024(6) Uiso 0.50 1 d PD A -1
C63 C 0.187(2) 0.4101(18) 0.1756(10) 0.032(7) Uiso 0.50 1 d PD A -1
C64 C 0.062(3) 0.401(2) 0.1625(13) 0.063(13) Uiso 0.50 1 d PD A -1
C65 C 0.007(3) 0.328(2) 0.1731(12) 0.044(9) Uiso 0.50 1 d PD A -1
C66 C -0.083(3) 0.3007(17) 0.1411(9) 0.028(7) Uiso 0.50 1 d PD A -1
C67 C -0.084(4) 0.2190(18) 0.1329(10) 0.051(10) Uiso 0.50 1 d PD A -1
C68 C -0.013(5) 0.159(2) 0.1538(15) 0.067(14) Uiso 0.50 1 d PD A -1
C69 C 0.033(3) 0.090(2) 0.1327(10) 0.038(8) Uiso 0.50 1 d PD A -1
C70 C 0.148(3) 0.055(2) 0.1425(12) 0.048(11) Uiso 0.50 1 d PD A -1
C71 C 0.232(2) 0.089(2) 0.1746(12) 0.047(9) Uiso 0.50 1 d PD A -1
C72 C 0.359(2) 0.0854(17) 0.1640(9) 0.029(7) Uiso 0.50 1 d PD A -1
C73 C 0.451(2) 0.1397(16) 0.1770(10) 0.033(7) Uiso 0.50 1 d PD A -1
C74 C 0.387(3) 0.2013(14) 0.1988(9) 0.020(6) Uiso 0.50 1 d PD A -1
C75 C 0.444(3) 0.2736(16) 0.1890(14) 0.045(11) Uiso 0.50 1 d PD A -1
C76 C 0.201(4) 0.286(3) 0.2114(15) 0.030(10) Uiso 0.50 1 d P A -1
C77 C 0.083(3) 0.2712(19) 0.1986(10) 0.021(6) Uiso 0.50 1 d P A -1
C78 C 0.059(3) 0.195(2) 0.1895(11) 0.026(6) Uiso 0.50 1 d P A -1
C79 C 0.174(3) 0.154(2) 0.1988(11) 0.027(6) Uiso 0.50 1 d P A -1
C80 C 0.267(4) 0.216(2) 0.2140(13) 0.026(9) Uiso 0.50 1 d P A -1
N1 N 0.2500 0.2500 0.0646(5) 0.011(3) Uani 1 2 d SU . 1
Lu1 Lu 0.2500 0.2500 -0.00607(3) 0.01429(19) Uani 0.48 1 d P A 1
Lu2 Lu 0.2500 0.2500 0.1336(7) 0.017(3) Uiso 0.04 2 d SP . 2
Lu3 Lu 0.11559(8) 0.31082(7) 0.10138(4) 0.0308(2) Uani 0.85 1 d P A 1
Lu4 Lu 0.117(2) 0.3128(16) 0.0741(11) 0.034(5) Uiso 0.03 1 d P . 2
Lu5 Lu 0.119(2) 0.3116(15) 0.1299(10) 0.010(4) Uiso 0.02 1 d P . 3
Lu6 Lu 0.1122(16) 0.2791(10) 0.1047(6) 0.013(4) Uiso 0.04 1 d P . 4
Lu7 Lu 0.1012(16) 0.2188(10) 0.1016(6) 0.013(3) Uiso 0.03 1 d P . 5
Lu8 Lu 0.411(3) 0.2217(18) 0.0267(11) 0.046(7) Uiso 0.03 1 d P . 6
Si1 Si 0.2500 0.2500 -0.13654(18) 0.0221(11) Uani 1 2 d SDU . .
C81 C 0.3119(17) 0.4386(9) -0.1583(6) 0.033(4) Uani 1 1 d . A .
H1 H 0.3545 0.4688 -0.1340 0.039 Uiso 1 1 calc R . .
H2 H 0.2396 0.4142 -0.1438 0.039 Uiso 1 1 calc R . .
C82 C 0.4552(16) 0.1582(10) -0.1833(6) 0.033(4) Uani 1 1 d . A .
H3 H 0.3749 0.1452 -0.1970 0.039 Uiso 1 1 calc R . .
H4 H 0.4517 0.1440 -0.1499 0.039 Uiso 1 1 calc R . .
C83 C 0.3827(13) 0.2951(9) -0.1696(5) 0.029(3) Uani 1 1 d D A .
C84 C 0.5752(16) 0.2732(12) -0.2093(6) 0.039(5) Uani 1 1 d . A .
H5 H 0.6352 0.2393 -0.2217 0.047 Uiso 1 1 calc R . .
C85 C 0.4719(14) 0.2427(12) -0.1865(5) 0.032(4) Uani 1 1 d . . .
C86 C 0.5894(15) 0.3523(11) -0.2139(6) 0.036(4) Uani 1 1 d . . .
H6 H 0.6614 0.3718 -0.2280 0.043 Uiso 1 1 calc R A .
C87 C 0.5027(17) 0.4036(10) -0.1985(7) 0.037(4) Uani 1 1 d . A .
H7 H 0.5136 0.4575 -0.2033 0.045 Uiso 1 1 calc R . .
C88 C 0.3962(16) 0.3757(9) -0.1753(5) 0.028(3) Uani 1 1 d . . .
C89 C 0.5499(16) 0.1083(12) -0.2062(6) 0.039(4) Uani 1 1 d . . .
H8 H 0.5555 0.1216 -0.2392 0.059 Uiso 1 1 calc R A .
H9 H 0.5270 0.0537 -0.2029 0.059 Uiso 1 1 calc R . .
H10 H 0.6292 0.1169 -0.1913 0.059 Uiso 1 1 calc R . .
C90 C 0.2690(19) 0.4938(10) -0.1961(6) 0.039(4) Uani 1 1 d . . .
H11 H 0.3400 0.5162 -0.2119 0.058 Uiso 1 1 calc R A .
H12 H 0.2201 0.5352 -0.1822 0.058 Uiso 1 1 calc R . .
H13 H 0.2192 0.4654 -0.2188 0.058 Uiso 1 1 calc R . .
S1 S 0.7438(6) 0.3392(3) -0.10042(17) 0.0478(12) Uani 1 1 d . . .
C91 C 0.7500 0.2500 -0.1010(8) 0.035(5) Uani 1 2 d 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Lu Lu -0.4720 5.8584 '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_1
_geom_angle_site_symmetry_3
C9 C1 C5 120(2) . .
C9 C1 Si1 118(2) . .
C5 C1 Si1 121(2) . .
C9 C1 Lu1 74.0(19) . .
C5 C1 Lu1 69.1(17) . .
Si1 C1 Lu1 115.9(17) . .
C3 C2 C12 114(2) . .
C3 C2 Si1 123(3) . .
C12 C2 Si1 120(2) . .
C3 C2 Lu1 68.8(17) . .
C12 C2 Lu1 68.9(16) . .
Si1 C2 Lu1 115.9(15) . .
C15 C3 C2 123(3) . .
C15 C3 C4 116(3) . .
C2 C3 C4 117(3) . .
C15 C3 Lu1 96(2) . .
C2 C3 Lu1 77.2(19) . .
C4 C3 Lu1 77.2(17) . .
C18 C4 C3 121(3) . .
C18 C4 C5 115(3) . .
C3 C4 C5 115(3) . .
C18 C4 Lu1 102.1(19) . .
C3 C4 Lu1 68.8(17) . .
C5 C4 Lu1 69.6(16) . .
C4 C5 C1 118(3) . .
C4 C5 C6 123(3) . .
C1 C5 C6 112(3) . .
C4 C5 Lu1 76.2(17) . .
C1 C5 Lu1 77(2) . .
C6 C5 Lu1 92.7(18) . .
C20 C6 C7 120(3) . .
C20 C6 C5 114(2) . .
C7 C6 C5 122(2) . .
C20 C6 Lu1 106(2) . .
C7 C6 Lu1 91(2) . .
C5 C6 Lu1 56.5(15) . .
C23 C7 C6 120(3) . .
C23 C7 C8 108(2) . .
C6 C7 C8 117(2) . .
C25 C8 C9 133(3) . .
C25 C8 C7 102(2) . .
C9 C8 C7 120(2) . .
C25 C8 Lu1 107(2) . .
C9 C8 Lu1 58.6(15) . .
C7 C8 Lu1 89.6(19) . .
C1 C9 C8 119(3) . .
C1 C9 C10 123(2) . .
C8 C9 C10 108(2) . .
C1 C9 Lu1 74.4(19) . .
C8 C9 Lu1 92.7(18) . .
C10 C9 Lu1 73.3(16) . .
C27 C10 C11 104(2) . .
C27 C10 C9 124(3) . .
C11 C10 C9 127(2) . .
C27 C10 Lu1 107(2) . .
C11 C10 Lu1 74.3(18) . .
C9 C10 Lu1 71.4(16) . .
C29 C11 C10 111(3) . .
C29 C11 C12 114(3) . .
C10 C11 C12 126(2) . .
C29 C11 Lu1 107(2) . .
C10 C11 Lu1 73.3(18) . .
C12 C11 Lu1 67.6(16) . .
C13 C12 C11 119(3) . .
C13 C12 C2 115(3) . .
C11 C12 C2 122(3) . .
C13 C12 Lu1 96(2) . .
C11 C12 Lu1 78.1(17) . .
C2 C12 Lu1 75.8(18) . .
C31 C13 C14 109(2) . .
C31 C13 C12 123(3) . .
C14 C13 C12 119(3) . .
C31 C13 Lu1 105(2) . .
C14 C13 Lu1 84(2) . .
C12 C13 Lu1 54.5(16) . .
C15 C14 C33 122(3) . .
C15 C14 C13 123(3) . .
C33 C14 C13 108(3) . .
C16 C15 C14 112(3) . .
C16 C15 C3 126(3) . .
C14 C15 C3 115(3) . .
C16 C15 Lu1 106(4) . .
C14 C15 Lu1 86(2) . .
C3 C15 Lu1 55.0(16) . .
C15 C16 C35 127(3) . .
C15 C16 C17 113(3) . .
C35 C16 C17 111(3) . .
C37 C17 C18 122(3) . .
C37 C17 C16 105(2) . .
C18 C17 C16 125(3) . .
C19 C18 C4 124(3) . .
C19 C18 C17 113(3) . .
C4 C18 C17 118(3) . .
C18 C19 C39 126(2) . .
C18 C19 C20 119(2) . .
C39 C19 C20 106(2) . .
C6 C20 C21 120(3) . .
C6 C20 C19 123(3) . .
C21 C20 C19 106(2) . .
C40 C21 C20 112(3) . .
C40 C21 C22 121(3) . .
C20 C21 C22 119(3) . .
C21 C22 C23 121(3) . .
C21 C22 C43 117(3) . .
C23 C22 C43 112(2) . .
C24 C23 C7 112(3) . .
C24 C23 C22 122(2) . .
C7 C23 C22 118(3) . .
C25 C24 C23 100(3) . .
C25 C24 C45 128(3) . .
C23 C24 C45 124(2) . .
C25 C24 Lu3 100(2) . .
C23 C24 Lu3 95(2) . .
C45 C24 Lu3 56(2) . .
C24 C25 C8 116(2) . .
C24 C25 C26 119(3) . .
C8 C25 C26 112(3) . .
C27 C26 C25 124(3) . .
C27 C26 C47 117(2) . .
C25 C26 C47 114(2) . .
C28 C27 C10 111(2) . .
C28 C27 C26 120(3) . .
C10 C27 C26 118(3) . .
C27 C28 C29 107(3) . .
C27 C28 C49 120(2) . .
C29 C28 C49 127(3) . .
C28 C29 C11 106(3) . .
C28 C29 C30 115(3) . .
C11 C29 C30 127(3) . .
C51 C30 C29 120(3) . .
C51 C30 C31 118(3) . .
C29 C30 C31 117(3) . .
C32 C31 C13 106(3) . .
C32 C31 C30 125(3) . .
C13 C31 C30 119(3) . .
C31 C32 C33 110(3) . .
C31 C32 C53 117(3) . .
C33 C32 C53 124(3) . .
C32 C33 C14 106(3) . .
C32 C33 C34 118(2) . .
C14 C33 C34 125(3) . .
C35 C34 C33 113(3) . .
C35 C34 C55 116(3) . .
C33 C34 C55 123(2) . .
C36 C35 C16 106(3) . .
C36 C35 C34 123(3) . .
C16 C35 C34 120(3) . .
C37 C36 C35 109(2) . .
C37 C36 C57 123(2) . .
C35 C36 C57 123(2) . .
C36 C37 C17 109(2) . .
C36 C37 C38 116(2) . .
C17 C37 C38 123(3) . .
C37 C38 C39 116(3) . .
C37 C38 C59 122(3) . .
C39 C38 C59 115(2) . .
C40 C39 C19 112(2) . .
C40 C39 C38 119(3) . .
C19 C39 C38 119(3) . .
C41 C40 C39 126(3) . .
C41 C40 C21 121(3) . .
C39 C40 C21 103(3) . .
C40 C41 C60 116(3) . .
C40 C41 C42 121(3) . .
C60 C41 C42 112(3) . .
C43 C42 C63 114(2) . .
C43 C42 C41 118(3) . .
C63 C42 C41 122(3) . .
C44 C43 C42 104(3) . .
C44 C43 C22 127(3) . .
C42 C43 C22 121(3) . .
C44 C43 Lu3 60(2) . .
C42 C43 Lu3 84(2) . .
C22 C43 Lu3 97(3) . .
C43 C44 C64 108(3) . .
C43 C44 C45 119(3) . .
C64 C44 C45 116(3) . .
C43 C44 Lu3 90(3) . .
C64 C44 Lu3 71(2) . .
C45 C44 Lu3 69(2) . .
C24 C45 C44 115(3) . .
C24 C45 C46 111(3) . .
C44 C45 C46 127(3) . .
C24 C45 Lu3 94(2) . .
C44 C45 Lu3 76(2) . .
C46 C45 Lu3 76(2) . .
C47 C46 C66 117(2) . .
C47 C46 C45 122(3) . .
C66 C46 C45 110(3) . .
C47 C46 Lu3 93(2) . .
C66 C46 Lu3 73.1(19) . .
C45 C46 Lu3 69(2) . .
C48 C47 C46 101(2) . .
C48 C47 C26 124(3) . .
C46 C47 C26 125(3) . .
C48 C47 Lu3 83(2) . .
C46 C47 Lu3 58(2) . .
C26 C47 Lu3 96(3) . .
C47 C48 C67 111(2) . .
C47 C48 C49 116(2) . .
C67 C48 C49 129(3) . .
C48 C49 C50 112(3) . .
C48 C49 C28 121(3) . .
C50 C49 C28 116(3) . .
C51 C50 C69 106(3) . .
C51 C50 C49 119(3) . .
C69 C50 C49 125(3) . .
C50 C51 C52 107(3) . .
C50 C51 C30 123(3) . .
C52 C51 C30 118(3) . .
C51 C52 C70 112(3) . .
C51 C52 C53 124(3) . .
C70 C52 C53 118(3) . .
C52 C53 C54 120(3) . .
C52 C53 C32 118(3) . .
C54 C53 C32 112(2) . .
C55 C54 C72 104(3) . .
C55 C54 C53 131(3) . .
C72 C54 C53 121(3) . .
C54 C55 C56 117(3) . .
C54 C55 C34 112(2) . .
C56 C55 C34 117(3) . .
C73 C56 C55 97(2) . .
C73 C56 C57 122(3) . .
C55 C56 C57 129(3) . .
C36 C57 C58 119(3) . .
C36 C57 C56 111(2) . .
C58 C57 C56 118(3) . .
C59 C58 C75 118(3) . .
C59 C58 C57 119(3) . .
C75 C58 C57 115(3) . .
C60 C59 C58 107(3) . .
C60 C59 C38 123(3) . .
C58 C59 C38 120(3) . .
C59 C60 C61 100(2) . .
C59 C60 C41 120(3) . .
C61 C60 C41 131(3) . .
C62 C61 C60 111(2) . .
C62 C61 C75 116(2) . .
C60 C61 C75 122(2) . .
C61 C62 C63 125(3) . .
C61 C62 C76 118(3) . .
C63 C62 C76 110(3) . .
C62 C63 C42 119(3) . .
C62 C63 C64 129(3) . .
C42 C63 C64 102(2) . .
C62 C63 Lu3 96(2) . .
C42 C63 Lu3 83(2) . .
C64 C63 Lu3 58(2) . .
C65 C64 C44 121(3) . .
C65 C64 C63 117(3) . .
C44 C64 C63 111(3) . .
C65 C64 Lu3 72(2) . .
C44 C64 Lu3 75(2) . .
C63 C64 Lu3 92(3) . .
C64 C65 C66 116(3) . .
C64 C65 C77 116(3) . .
C66 C65 C77 119(3) . .
C64 C65 Lu3 73(3) . .
C66 C65 Lu3 75(2) . .
C77 C65 Lu3 94(2) . .
C65 C66 C46 127(3) . .
C65 C66 C67 116(3) . .
C46 C66 C67 101(2) . .
C65 C66 Lu3 71(2) . .
C46 C66 Lu3 73.3(19) . .
C67 C66 Lu3 90(2) . .
C48 C67 C68 111(3) . .
C48 C67 C66 110(3) . .
C68 C67 C66 130(3) . .
C48 C67 Lu3 85(2) . .
C68 C67 Lu3 97(3) . .
C66 C67 Lu3 60(2) . .
C69 C68 C67 128(4) . .
C69 C68 C78 119(3) . .
C67 C68 C78 107(3) . .
C68 C69 C50 114(3) . .
C68 C69 C70 125(3) . .
C50 C69 C70 112(3) . .
C71 C70 C52 123(3) . .
C71 C70 C69 121(3) . .
C52 C70 C69 103(3) . .
C72 C71 C70 118(3) . .
C72 C71 C79 124(3) . .
C70 C71 C79 110(3) . .
C71 C72 C54 120(3) . .
C71 C72 C73 127(2) . .
C54 C72 C73 105(2) . .
C74 C73 C56 123(3) . .
C74 C73 C72 105(2) . .
C56 C73 C72 116(2) . .
C80 C74 C73 137(3) . .
C80 C74 C75 108(3) . .
C73 C74 C75 111(3) . .
C58 C75 C74 130(3) . .
C58 C75 C61 93(2) . .
C74 C75 C61 131(3) . .
C77 C76 C80 109(3) . .
C77 C76 C62 124(4) . .
C80 C76 C62 118(4) . .
C78 C77 C76 115(3) . .
C78 C77 C65 116(3) . .
C76 C77 C65 123(3) . .
C78 C77 Lu3 94(2) . .
C76 C77 Lu3 96(2) . .
C65 C77 Lu3 55.7(18) . .
C77 C78 C68 131(3) . .
C77 C78 C79 106(3) . .
C68 C78 C79 113(3) . .
C71 C79 C78 131(3) . .
C71 C79 C80 112(3) . .
C78 C79 C80 106(3) . .
C74 C80 C76 128(3) . .
C74 C80 C79 114(3) . .
C76 C80 C79 104(4) . .
Lu1 N1 Lu3 120.3(3) . .
Lu1 N1 Lu3 120.3(3) . 2
Lu3 N1 Lu3 119.4(7) . 2
N1 Lu1 C3 128.5(7) . .
N1 Lu1 C12 128.4(7) . .
C3 Lu1 C12 61.4(12) . .
N1 Lu1 C5 129.1(7) . .
C3 Lu1 C5 60.6(10) . .
C12 Lu1 C5 100.8(8) . .
N1 Lu1 C4 120.1(6) . .
C3 Lu1 C4 34.0(11) . .
C12 Lu1 C4 92.5(11) . .
C5 Lu1 C4 34.2(10) . .
N1 Lu1 C2 153.2(5) . .
C3 Lu1 C2 34.0(11) . .
C12 Lu1 C2 35.3(11) . .
C5 Lu1 C2 67.1(10) . .
C4 Lu1 C2 58.7(12) . .
N1 Lu1 C9 131.8(5) . .
C3 Lu1 C9 98.0(9) . .
C12 Lu1 C9 81.3(9) . .
C5 Lu1 C9 59.4(10) . .
C4 Lu1 C9 90.2(10) . .
C2 Lu1 C9 73.6(7) . .
N1 Lu1 C1 153.4(5) . .
C3 Lu1 C1 68.2(10) . .
C12 Lu1 C1 76.6(9) . .
C5 Lu1 C1 34.3(11) . .
C4 Lu1 C1 59.6(12) . .
C2 Lu1 C1 52.7(6) . .
C9 Lu1 C1 31.6(10) . .
N1 Lu1 C10 118.5(6) . .
C3 Lu1 C10 109.8(9) . .
C12 Lu1 C10 62.6(11) . .
C5 Lu1 C10 93.3(9) . .
C4 Lu1 C10 119.0(8) . .
C2 Lu1 C10 76.3(10) . .
C9 Lu1 C10 35.3(9) . .
C1 Lu1 C10 60.7(11) . .
N1 Lu1 C11 117.9(6) . .
C3 Lu1 C11 93.5(10) . .
C12 Lu1 C11 34.3(10) . .
C5 Lu1 C11 110.1(9) . .
C4 Lu1 C11 119.2(8) . .
C2 Lu1 C11 61.5(11) . .
C9 Lu1 C11 62.9(9) . .
C1 Lu1 C11 76.5(10) . .
C10 Lu1 C11 32.4(5) . .
N1 Lu1 C6 102.8(6) . .
C3 Lu1 C6 88.8(9) . .
C12 Lu1 C6 128.9(9) . .
C5 Lu1 C6 30.8(9) . .
C4 Lu1 C6 56.5(10) . .
C2 Lu1 C6 97.5(9) . .
C9 Lu1 C6 61.7(8) . .
C1 Lu1 C6 53.1(9) . .
C10 Lu1 C6 95.6(9) . .
C11 Lu1 C6 124.3(8) . .
N1 Lu1 C15 101.9(6) . .
C3 Lu1 C15 29.0(9) . .
C12 Lu1 C15 65.6(10) . .
C5 Lu1 C15 85.4(9) . .
C4 Lu1 C15 52.5(10) . .
C2 Lu1 C15 54.5(9) . .
C9 Lu1 C15 126.1(8) . .
C1 Lu1 C15 97.2(10) . .
C10 Lu1 C15 127.0(9) . .
C11 Lu1 C15 99.5(9) . .
C6 Lu1 C15 108.0(7) . .
Lu4 Lu2 Lu4 93.5(15) 2 .
N1 Lu3 C45 140.0(11) . .
N1 Lu3 C65 147.6(9) . .
C45 Lu3 C65 72.0(13) . .
N1 Lu3 C64 149.3(7) . .
C45 Lu3 C64 61.1(11) . .
C65 Lu3 C64 34.4(5) . .
N1 Lu3 C66 145.0(7) . .
C45 Lu3 C66 58.1(10) . .
C65 Lu3 C66 34.1(5) . .
C64 Lu3 C66 59.6(9) . .
N1 Lu3 C46 136.4(6) . .
C45 Lu3 C46 34.6(4) . .
C65 Lu3 C46 63.4(8) . .
C64 Lu3 C46 74.2(9) . .
C66 Lu3 C46 33.7(4) . .
N1 Lu3 C44 144.8(8) . .
C45 Lu3 C44 34.5(4) . .
C65 Lu3 C44 61.4(10) . .
C64 Lu3 C44 34.0(5) . .
C66 Lu3 C44 69.3(10) . .
C46 Lu3 C44 63.0(10) . .
N1 Lu3 C43 115.4(7) . .
C45 Lu3 C43 55.6(7) . .
C65 Lu3 C43 85.1(10) . .
C64 Lu3 C43 51.2(10) . .
C66 Lu3 C43 99.3(10) . .
C46 Lu3 C43 89.3(9) . .
C44 Lu3 C43 30.0(6) . .
N1 Lu3 C24 110.0(7) . .
C45 Lu3 C24 30.1(11) . .
C65 Lu3 C24 102.1(11) . .
C64 Lu3 C24 86.4(9) . .
C66 Lu3 C24 83.9(9) . .
C46 Lu3 C24 52.4(9) . .
C44 Lu3 C24 53.4(8) . .
C43 Lu3 C24 57.6(7) . .
N1 Lu3 C63 119.1(6) . .
C45 Lu3 C63 85.8(10) . .
C65 Lu3 C63 54.5(8) . .
C64 Lu3 C63 30.1(6) . .
C66 Lu3 C63 86.5(8) . .
C46 Lu3 C63 104.3(8) . .
C44 Lu3 C63 52.2(8) . .
C43 Lu3 C63 49.7(7) . .
C24 Lu3 C63 103.3(7) . .
N1 Lu3 C67 114.8(6) . .
C45 Lu3 C67 81.6(10) . .
C65 Lu3 C67 54.1(8) . .
C64 Lu3 C67 86.5(9) . .
C66 Lu3 C67 30.2(6) . .
C46 Lu3 C67 48.3(9) . .
C44 Lu3 C67 99.3(10) . .
C43 Lu3 C67 129.3(10) . .
C24 Lu3 C67 99.1(9) . .
C63 Lu3 C67 107.9(8) . .
N1 Lu3 C77 117.0(7) . .
C45 Lu3 C77 102.8(12) . .
C65 Lu3 C77 30.7(10) . .
C64 Lu3 C77 54.6(9) . .
C66 Lu3 C77 55.2(8) . .
C46 Lu3 C77 88.7(8) . .
C44 Lu3 C77 87.6(9) . .
C43 Lu3 C77 103.1(9) . .
C24 Lu3 C77 132.8(9) . .
C63 Lu3 C77 56.9(9) . .
C67 Lu3 C77 57.9(9) . .
Lu2 Lu4 Lu4 43.2(8) . 2
C1 Si1 C1 75(2) . 2
C1 Si1 C2 11.5(16) . 2
C1 Si1 C2 73.5(11) 2 2
C1 Si1 C2 73.5(11) . .
C1 Si1 C2 11.5(16) 2 .
C2 Si1 C2 75(2) 2 .
C1 Si1 C83 117.8(14) . 2
C1 Si1 C83 109.0(14) 2 2
C2 Si1 C83 107.1(13) 2 2
C2 Si1 C83 120.0(13) . 2
C1 Si1 C83 109.0(14) . .
C1 Si1 C83 117.8(14) 2 .
C2 Si1 C83 120.0(13) 2 .
C2 Si1 C83 107.1(13) . .
C83 Si1 C83 120.1(9) 2 .
C88 C81 C90 114.2(14) . .
C88 C81 H1 108.7 . .
C90 C81 H1 108.7 . .
C88 C81 H2 108.7 . .
C90 C81 H2 108.7 . .
H1 C81 H2 107.6 . .
C85 C82 C89 117.1(16) . .
C85 C82 H3 108.0 . .
C89 C82 H3 108.0 . .
C85 C82 H4 108.0 . .
C89 C82 H4 108.0 . .
H3 C82 H4 107.3 . .
C88 C83 C85 121.2(14) . .
C88 C83 Si1 122.8(12) . .
C85 C83 Si1 115.9(12) . .
C86 C84 C85 120.2(18) . .
C86 C84 H5 119.9 . .
C85 C84 H5 119.9 . .
C84 C85 C83 118.3(18) . .
C84 C85 C82 119.9(17) . .
C83 C85 C82 121.7(14) . .
C87 C86 C84 122.1(17) . .
C87 C86 H6 119.0 . .
C84 C86 H6 119.0 . .
C86 C87 C88 119.8(16) . .
C86 C87 H7 120.1 . .
C88 C87 H7 120.1 . .
C83 C88 C87 118.3(15) . .
C83 C88 C81 127.6(15) . .
C87 C88 C81 114.1(14) . .
C82 C89 H8 109.5 . .
C82 C89 H9 109.5 . .
H8 C89 H9 109.5 . .
C82 C89 H10 109.5 . .
H8 C89 H10 109.5 . .
H9 C89 H10 109.5 . .
C81 C90 H11 109.5 . .
C81 C90 H12 109.5 . .
H11 C90 H12 109.5 . .
C81 C90 H13 109.5 . .
H11 C90 H13 109.5 . .
H12 C90 H13 109.5 . .
S1 C91 S1 178.8(17) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.38(4) .
C1 C5 1.47(5) .
C1 Si1 1.870(17) .
C1 Lu1 2.54(4) .
C2 C3 1.45(5) .
C2 C12 1.50(5) .
C2 Si1 1.882(17) .
C2 Lu1 2.53(3) .
C3 C15 1.43(4) .
C3 C4 1.45(5) .
C3 Lu1 2.42(3) .
C4 C18 1.43(4) .
C4 C5 1.46(4) .
C4 Lu1 2.53(3) .
C5 C6 1.50(4) .
C5 Lu1 2.44(3) .
C6 C20 1.425(13) .
C6 C7 1.425(13) .
C6 Lu1 2.92(3) .
C7 C23 1.425(12) .
C7 C8 1.430(18) .
C8 C25 1.424(12) .
C8 C9 1.424(13) .
C8 Lu1 2.96(3) .
C9 C10 1.54(4) .
C9 Lu1 2.53(3) .
C10 C27 1.426(12) .
C10 C11 1.433(18) .
C10 Lu1 2.56(3) .
C11 C29 1.429(13) .
C11 C12 1.48(5) .
C11 Lu1 2.57(3) .
C12 C13 1.47(4) .
C12 Lu1 2.43(3) .
C13 C31 1.426(13) .
C13 C14 1.432(18) .
C13 Lu1 2.97(4) .
C14 C15 1.426(13) .
C14 C33 1.427(13) .
C15 C16 1.426(13) .
C15 Lu1 2.93(3) .
C16 C35 1.427(13) .
C16 C17 1.432(18) .
C17 C37 1.426(12) .
C17 C18 1.427(13) .
C18 C19 1.425(13) .
C19 C39 1.427(12) .
C19 C20 1.432(18) .
C20 C21 1.425(13) .
C21 C40 1.424(13) .
C21 C22 1.437(12) .
C22 C23 1.438(12) .
C22 C43 1.45(2) .
C23 C24 1.424(13) .
C24 C25 1.422(13) .
C24 C45 1.43(5) .
C24 Lu3 2.85(4) .
C25 C26 1.440(12) .
C26 C27 1.437(12) .
C26 C47 1.45(3) .
C27 C28 1.424(13) .
C28 C29 1.425(13) .
C28 C49 1.44(5) .
C29 C30 1.438(12) .
C30 C51 1.44(5) .
C30 C31 1.438(12) .
C31 C32 1.425(13) .
C32 C33 1.425(13) .
C32 C53 1.45(2) .
C33 C34 1.439(12) .
C34 C35 1.438(12) .
C34 C55 1.45(2) .
C35 C36 1.425(13) .
C36 C37 1.423(13) .
C36 C57 1.43(4) .
C37 C38 1.438(12) .
C38 C39 1.439(12) .
C38 C59 1.45(2) .
C39 C40 1.424(13) .
C40 C41 1.36(5) .
C41 C60 1.438(12) .
C41 C42 1.439(12) .
C42 C43 1.424(13) .
C42 C63 1.427(12) .
C43 C44 1.424(13) .
C43 Lu3 2.84(5) .
C44 C64 1.427(13) .
C44 C45 1.439(12) .
C44 Lu3 2.47(3) .
C45 C46 1.439(12) .
C45 Lu3 2.37(4) .
C46 C47 1.423(13) .
C46 C66 1.427(12) .
C46 Lu3 2.46(3) .
C47 C48 1.422(13) .
C47 Lu3 2.91(4) .
C48 C67 1.426(13) .
C48 C49 1.438(12) .
C49 C50 1.439(12) .
C50 C51 1.424(13) .
C50 C69 1.427(13) .
C51 C52 1.424(13) .
C52 C70 1.426(13) .
C52 C53 1.438(12) .
C53 C54 1.439(12) .
C54 C55 1.424(13) .
C54 C72 1.427(13) .
C55 C56 1.426(13) .
C56 C73 1.426(13) .
C56 C57 1.441(12) .
C57 C58 1.438(12) .
C58 C59 1.425(13) .
C58 C75 1.427(13) .
C59 C60 1.423(13) .
C60 C61 1.427(13) .
C61 C62 1.424(13) .
C61 C75 1.432(18) .
C62 C63 1.427(13) .
C62 C76 1.47(5) .
C63 C64 1.432(18) .
C63 Lu3 2.85(4) .
C64 C65 1.426(13) .
C64 Lu3 2.42(5) .
C65 C66 1.426(13) .
C65 C77 1.49(5) .
C65 Lu3 2.40(4) .
C66 C67 1.432(18) .
C66 Lu3 2.46(3) .
C67 C68 1.427(13) .
C67 Lu3 2.85(4) .
C68 C69 1.425(13) .
C68 C78 1.44(6) .
C69 C70 1.431(18) .
C70 C71 1.426(13) .
C71 C72 1.425(13) .
C71 C79 1.46(5) .
C72 C73 1.430(18) .
C73 C74 1.422(13) .
C74 C80 1.41(5) .
C74 C75 1.427(13) .
C76 C77 1.36(5) .
C76 C80 1.42(5) .
C77 C78 1.36(5) .
C77 Lu3 2.90(3) .
C78 C79 1.47(5) .
C79 C80 1.54(5) .
N1 Lu1 2.033(15) .
N1 Lu3 2.096(7) .
N1 Lu3 2.096(7) 2
Lu2 Lu4 2.50(3) 2
Lu2 Lu4 2.50(3) .
Lu4 Lu4 3.64(5) 2
Lu5 Lu5 3.58(5) 2
Lu6 Lu6 3.18(4) 2
Lu7 Lu7 3.44(3) 2
Lu8 Lu8 3.66(6) 2
Si1 C1 1.870(17) 2
Si1 C2 1.882(17) 2
Si1 C83 1.904(13) 2
Si1 C83 1.904(13) .
C81 C88 1.51(2) .
C81 C90 1.52(2) .
C81 H1 0.9900 .
C81 H2 0.9900 .
C82 C85 1.48(3) .
C82 C89 1.50(2) .
C82 H3 0.9900 .
C82 H4 0.9900 .
C83 C88 1.41(2) .
C83 C85 1.42(2) .
C84 C86 1.38(3) .
C84 C85 1.41(2) .
C84 H5 0.9500 .
C86 C87 1.37(3) .
C86 H6 0.9500 .
C87 C88 1.43(2) .
C87 H7 0.9500 .
C89 H8 0.9800 .
C89 H9 0.9800 .
C89 H10 0.9800 .
C90 H11 0.9800 .
C90 H12 0.9800 .
C90 H13 0.9800 .
S1 C91 1.543(5) .
C91 S1 1.543(5) 2_655
